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 1osb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSHMVLTRQ DIGRAASYYE DGADXXXXXX GDASEWQGKG AEELGLSGEV DATA SEQUENCE DSKRFRELLA GNIGEGHRIM RSATRQDSKE RIGLDLTFSA PKSVSLQALV DATA SEQUENCE AGDAEIIKAH DRAVARTLEQ AEARAQARQK IQGKTRIETT GNLVIGKFRH DATA SEQUENCE ETSRERDPQL HTHAVILNMT KRSDGQWRAL KNDEIVKATR YLGAVYNAEL DATA SEQUENCE AHELQKLGYQ LRYGKDGNFD LAHIDRQQIE GFSKRTEQIA EWYAARGLDP DATA SEQUENCE NSVSLEQKQA AKVLSRAKKT SVDREALRAE WQATAKELGI DFS 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 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 L N 4.026 125.173 121.223 -0.127 0.000 2.372 2 L HA 0.875 5.215 4.340 0.000 0.000 0.274 2 L C -1.059 175.705 176.870 -0.176 0.000 0.988 2 L CA -0.145 54.518 54.840 -0.295 0.000 0.833 2 L CB 1.625 43.499 42.059 -0.308 0.000 1.236 2 L HN 1.027 nan 8.230 nan 0.000 0.410 3 S N 2.977 118.562 115.700 -0.192 0.000 2.648 3 S HA 0.727 5.197 4.470 0.000 0.000 0.305 3 S C -0.806 173.748 174.600 -0.076 0.000 1.094 3 S CA -0.708 57.415 58.200 -0.129 0.000 0.983 3 S CB 2.066 65.186 63.200 -0.133 0.000 1.101 3 S HN 0.781 nan 8.310 nan 0.000 0.514 4 H N -0.107 118.926 119.070 -0.062 0.000 2.895 4 H HA 0.713 5.269 4.556 -0.000 0.000 0.373 4 H C -1.662 173.670 175.328 0.006 0.000 1.174 4 H CA -1.320 54.710 56.048 -0.030 0.000 1.144 4 H CB 1.755 31.502 29.762 -0.025 0.000 1.793 4 H HN 0.708 nan 8.280 nan 0.000 0.551 5 M N 3.050 122.749 119.600 0.166 0.000 2.238 5 M HA 0.204 4.684 4.480 0.000 0.000 0.278 5 M C -1.665 174.726 176.300 0.153 0.000 1.040 5 M CA -0.841 54.529 55.300 0.117 0.000 0.969 5 M CB 2.311 34.951 32.600 0.067 0.000 1.694 5 M HN 0.455 nan 8.290 nan 0.000 0.472 6 V N 5.372 125.373 119.914 0.144 0.000 2.479 6 V HA 0.115 4.235 4.120 0.000 0.000 0.281 6 V C -0.271 175.869 176.094 0.078 0.000 1.031 6 V CA -0.219 62.146 62.300 0.109 0.000 1.038 6 V CB 0.726 32.604 31.823 0.093 0.000 0.981 6 V HN 0.559 nan 8.190 nan 0.000 0.478 7 L N 6.357 127.625 121.223 0.076 0.000 2.275 7 L HA 0.566 4.906 4.340 0.000 0.000 0.288 7 L C 0.609 177.495 176.870 0.026 0.000 1.046 7 L CA 0.513 55.383 54.840 0.050 0.000 0.805 7 L CB 1.635 43.733 42.059 0.065 0.000 1.193 7 L HN 0.914 nan 8.230 nan 0.000 0.426 8 T N -0.177 114.381 114.554 0.007 0.000 2.919 8 T HA 0.423 4.773 4.350 0.000 0.000 0.282 8 T C 1.127 175.814 174.700 -0.021 0.000 1.020 8 T CA -0.686 61.413 62.100 -0.002 0.000 0.994 8 T CB 1.147 70.016 68.868 0.001 0.000 1.180 8 T HN 0.386 nan 8.240 nan 0.000 0.566 9 R N 0.635 121.122 120.500 -0.021 0.000 2.139 9 R HA -0.143 4.197 4.340 0.000 0.000 0.243 9 R C 2.509 178.785 176.300 -0.039 0.000 1.145 9 R CA 2.260 58.341 56.100 -0.032 0.000 0.976 9 R CB -0.855 29.430 30.300 -0.024 0.000 0.866 9 R HN 0.876 nan 8.270 nan 0.000 0.449 10 Q N -0.957 118.823 119.800 -0.034 0.000 2.515 10 Q HA -0.074 4.266 4.340 0.000 0.000 0.212 10 Q C -0.020 175.948 176.000 -0.053 0.000 0.970 10 Q CA 1.246 57.026 55.803 -0.038 0.000 0.941 10 Q CB 0.274 28.995 28.738 -0.028 0.000 0.998 10 Q HN 0.268 nan 8.270 nan 0.000 0.518 11 D N 0.419 120.782 120.400 -0.062 0.000 2.368 11 D HA 0.098 4.738 4.640 0.000 0.000 0.218 11 D C 1.174 177.398 176.300 -0.126 0.000 1.112 11 D CA -0.134 53.812 54.000 -0.090 0.000 0.834 11 D CB 0.342 41.098 40.800 -0.073 0.000 0.953 11 D HN 0.254 nan 8.370 nan 0.000 0.505 12 I N 1.141 121.648 120.570 -0.106 0.000 2.264 12 I HA -0.158 4.012 4.170 0.000 0.000 0.248 12 I C 2.173 178.209 176.117 -0.135 0.000 1.111 12 I CA 1.367 62.594 61.300 -0.120 0.000 1.382 12 I CB 0.132 38.075 38.000 -0.094 0.000 1.060 12 I HN 0.024 nan 8.210 nan 0.000 0.418 13 G N -0.169 108.557 108.800 -0.124 0.000 2.396 13 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 13 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 13 G C 1.783 176.574 174.900 -0.182 0.000 1.166 13 G CA 0.635 45.662 45.100 -0.121 0.000 0.793 13 G HN 0.396 nan 8.290 nan 0.000 0.533 14 R N 0.621 120.979 120.500 -0.236 0.000 2.075 14 R HA 0.117 4.457 4.340 0.000 0.000 0.232 14 R C 2.670 178.509 176.300 -0.770 0.000 1.126 14 R CA 1.571 57.440 56.100 -0.386 0.000 0.963 14 R CB -0.446 29.665 30.300 -0.315 0.000 0.858 14 R HN 0.216 nan 8.270 nan 0.000 0.435 15 A N 0.665 123.111 122.820 -0.624 0.000 1.969 15 A HA 0.018 4.338 4.320 0.000 0.000 0.218 15 A C 2.297 179.721 177.584 -0.266 0.000 1.169 15 A CA 1.424 53.088 52.037 -0.622 0.000 0.635 15 A CB -0.541 18.332 19.000 -0.211 0.000 0.810 15 A HN 0.560 nan 8.150 nan 0.000 0.445 16 A N -0.063 122.665 122.820 -0.154 0.000 2.021 16 A HA 0.074 4.394 4.320 0.000 0.000 0.216 16 A C 2.200 179.759 177.584 -0.042 0.000 1.163 16 A CA 1.563 53.609 52.037 0.015 0.000 0.676 16 A CB -0.612 18.388 19.000 0.000 0.000 0.818 16 A HN 0.945 nan 8.150 nan 0.000 0.453 17 S N -1.665 113.957 115.700 -0.129 0.000 2.701 17 S HA 0.073 4.543 4.470 0.000 0.000 0.220 17 S C 1.231 175.840 174.600 0.014 0.000 0.954 17 S CA -0.038 58.132 58.200 -0.051 0.000 0.936 17 S CB -0.868 62.291 63.200 -0.070 0.000 0.777 17 S HN 0.633 nan 8.310 nan 0.000 0.518 18 Y N -0.037 120.145 120.300 -0.197 0.000 2.475 18 Y HA 0.141 4.691 4.550 -0.000 0.000 0.289 18 Y C 0.877 176.606 175.900 -0.285 0.000 1.121 18 Y CA -0.396 57.555 58.100 -0.249 0.000 1.257 18 Y CB 0.119 38.303 38.460 -0.460 0.000 1.026 18 Y HN 0.423 nan 8.280 nan 0.000 0.555 19 Y N 2.560 122.614 120.300 -0.410 0.000 2.319 19 Y HA 0.027 4.577 4.550 0.000 0.000 0.328 19 Y C 1.215 177.128 175.900 0.022 0.000 1.133 19 Y CA -0.389 57.598 58.100 -0.188 0.000 1.265 19 Y CB 0.602 38.961 38.460 -0.169 0.000 1.218 19 Y HN 0.119 nan 8.280 nan 0.000 0.508 20 E N 3.070 122.960 120.200 -0.515 0.000 2.603 20 E HA 0.026 4.376 4.350 0.000 0.000 0.224 20 E C -0.855 175.544 176.600 -0.335 0.000 0.896 20 E CA 0.238 56.265 56.400 -0.621 0.000 1.224 20 E CB 0.175 29.111 29.700 -1.273 0.000 1.206 20 E HN 0.865 nan 8.360 nan 0.000 0.576 21 D N 1.280 121.586 120.400 -0.156 0.000 4.543 21 D HA -0.116 4.524 4.640 0.000 0.000 0.236 21 D C -0.104 176.148 176.300 -0.079 0.000 1.047 21 D CA 1.329 55.313 54.000 -0.027 0.000 1.254 21 D CB -0.535 40.365 40.800 0.167 0.000 0.762 21 D HN 0.401 nan 8.370 nan 0.000 0.381 22 G N 1.674 110.435 108.800 -0.065 0.000 2.367 22 G HA2 0.485 4.445 3.960 0.000 0.000 0.282 22 G HA3 0.485 4.445 3.960 0.000 0.000 0.282 22 G C 0.087 174.963 174.900 -0.040 0.000 1.140 22 G CA 0.556 45.620 45.100 -0.060 0.000 1.088 22 G HN 0.653 nan 8.290 nan 0.000 0.431 23 A N 2.741 125.532 122.820 -0.047 0.000 2.604 23 A HA 0.861 5.181 4.320 0.000 0.000 0.295 23 A C -0.690 176.876 177.584 -0.030 0.000 1.067 23 A CA -0.061 51.959 52.037 -0.030 0.000 0.683 23 A CB 2.048 21.044 19.000 -0.007 0.000 1.281 23 A HN 1.283 nan 8.150 nan 0.000 0.407 32 D N -0.623 119.740 120.400 -0.063 0.000 2.931 32 D HA 0.630 5.270 4.640 0.000 0.000 0.215 32 D C 0.830 177.059 176.300 -0.119 0.000 1.297 32 D CA 0.310 54.262 54.000 -0.080 0.000 0.892 32 D CB 1.915 42.674 40.800 -0.068 0.000 1.642 32 D HN 0.571 nan 8.370 nan 0.000 0.560 33 A N 1.895 124.626 122.820 -0.147 0.000 2.014 33 A HA 0.131 4.451 4.320 0.000 0.000 0.218 33 A C 0.869 178.316 177.584 -0.229 0.000 1.163 33 A CA 1.085 53.002 52.037 -0.199 0.000 0.652 33 A CB -0.023 18.834 19.000 -0.238 0.000 0.808 33 A HN 0.442 nan 8.150 nan 0.000 0.449 34 S N -0.949 114.617 115.700 -0.224 0.000 2.526 34 S HA 0.653 5.123 4.470 0.000 0.000 0.293 34 S C -0.913 173.470 174.600 -0.362 0.000 1.092 34 S CA -0.389 57.623 58.200 -0.313 0.000 0.980 34 S CB 1.954 65.084 63.200 -0.117 0.000 1.048 34 S HN 0.426 nan 8.310 nan 0.000 0.483 35 E N 1.777 121.654 120.200 -0.540 0.000 2.354 35 E HA 0.372 4.722 4.350 0.000 0.000 0.283 35 E C -1.856 174.508 176.600 -0.393 0.000 0.938 35 E CA -0.668 55.503 56.400 -0.381 0.000 0.777 35 E CB 0.902 30.479 29.700 -0.206 0.000 1.222 35 E HN 0.762 nan 8.360 nan 0.000 0.423 36 W N 2.805 124.022 121.300 -0.139 0.000 2.202 36 W HA 0.340 5.000 4.660 0.000 0.000 0.332 36 W C 0.392 176.873 176.519 -0.064 0.000 1.263 36 W CA -0.076 57.214 57.345 -0.091 0.000 1.223 36 W CB 1.107 30.547 29.460 -0.034 0.000 1.128 36 W HN 0.497 nan 8.180 nan 0.000 0.573 37 Q N 1.725 121.687 119.800 0.270 0.000 2.418 37 Q HA 0.625 4.965 4.340 0.000 0.000 0.282 37 Q C -0.521 175.571 176.000 0.153 0.000 1.044 37 Q CA -0.516 55.377 55.803 0.151 0.000 0.813 37 Q CB 2.301 31.081 28.738 0.070 0.000 1.428 37 Q HN 0.755 nan 8.270 nan 0.000 0.402 38 G N 1.857 110.720 108.800 0.105 0.000 2.402 38 G HA2 -0.093 3.867 3.960 0.000 0.000 0.666 38 G HA3 -0.093 3.867 3.960 0.000 0.000 0.666 38 G C -0.500 174.444 174.900 0.073 0.000 1.402 38 G CA -0.295 44.862 45.100 0.096 0.000 0.920 38 G HN 0.614 nan 8.290 nan 0.000 0.651 39 K N 0.311 120.750 120.400 0.064 0.000 2.097 39 K HA -0.018 4.302 4.320 0.000 0.000 0.205 39 K C 2.731 179.374 176.600 0.073 0.000 1.050 39 K CA 1.486 57.803 56.287 0.050 0.000 0.938 39 K CB -0.153 32.365 32.500 0.031 0.000 0.718 39 K HN 0.673 nan 8.250 nan 0.000 0.442 40 G N 1.537 110.406 108.800 0.115 0.000 2.446 40 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 40 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 40 G C 1.652 176.658 174.900 0.177 0.000 1.168 40 G CA 1.115 46.360 45.100 0.243 0.000 0.771 40 G HN 0.358 nan 8.290 nan 0.000 0.551 41 A N 0.725 123.582 122.820 0.061 0.000 1.877 41 A HA -0.050 4.270 4.320 0.000 0.000 0.216 41 A C 2.172 179.693 177.584 -0.105 0.000 1.186 41 A CA 2.013 53.990 52.037 -0.100 0.000 0.620 41 A CB -0.493 18.461 19.000 -0.077 0.000 0.822 41 A HN 0.461 nan 8.150 nan 0.000 0.443 42 E N -0.812 119.375 120.200 -0.022 0.000 2.085 42 E HA -0.240 4.110 4.350 0.000 0.000 0.194 42 E C 2.046 178.643 176.600 -0.006 0.000 0.994 42 E CA 1.397 57.788 56.400 -0.016 0.000 0.801 42 E CB -0.133 29.574 29.700 0.012 0.000 0.743 42 E HN 0.722 nan 8.360 nan 0.000 0.453 43 E N 0.488 120.710 120.200 0.037 0.000 2.118 43 E HA -0.150 4.200 4.350 0.000 0.000 0.195 43 E C 1.664 178.298 176.600 0.056 0.000 0.992 43 E CA 0.833 57.278 56.400 0.075 0.000 0.804 43 E CB 0.068 29.862 29.700 0.157 0.000 0.741 43 E HN 0.188 nan 8.360 nan 0.000 0.458 44 L N -1.236 119.984 121.223 -0.004 0.000 2.591 44 L HA 0.179 4.519 4.340 0.000 0.000 0.228 44 L C 1.230 178.012 176.870 -0.147 0.000 1.133 44 L CA 0.345 55.115 54.840 -0.115 0.000 0.880 44 L CB 0.083 41.987 42.059 -0.259 0.000 1.033 44 L HN 0.384 nan 8.230 nan 0.000 0.450 45 G N 0.625 109.358 108.800 -0.112 0.000 2.136 45 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 45 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 45 G C 0.067 174.873 174.900 -0.155 0.000 0.989 45 G CA -0.279 44.760 45.100 -0.101 0.000 0.682 45 G HN 0.236 nan 8.290 nan 0.000 0.522 46 L N 1.779 122.836 121.223 -0.276 0.000 2.255 46 L HA 0.671 5.011 4.340 0.000 0.000 0.289 46 L C 0.583 177.292 176.870 -0.268 0.000 1.046 46 L CA 0.118 54.657 54.840 -0.501 0.000 0.816 46 L CB 1.536 42.902 42.059 -1.156 0.000 1.197 46 L HN 0.466 nan 8.230 nan 0.000 0.427 47 S N 1.974 117.672 115.700 -0.004 0.000 2.570 47 S HA 0.903 5.373 4.470 0.000 0.000 0.270 47 S C -0.083 174.677 174.600 0.267 0.000 1.149 47 S CA 0.035 58.336 58.200 0.168 0.000 0.837 47 S CB 1.954 65.198 63.200 0.073 0.000 1.124 47 S HN 1.096 nan 8.310 nan 0.000 0.465 48 G N 1.779 110.705 108.800 0.209 0.000 2.512 48 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 48 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 48 G C -0.356 174.610 174.900 0.110 0.000 1.199 48 G CA 0.155 45.334 45.100 0.132 0.000 0.941 48 G HN 1.115 nan 8.290 nan 0.000 0.569 49 E N -0.301 119.936 120.200 0.061 0.000 2.414 49 E HA 0.350 4.700 4.350 0.000 0.000 0.263 49 E C 0.488 177.031 176.600 -0.096 0.000 1.000 49 E CA -0.154 56.232 56.400 -0.023 0.000 0.914 49 E CB 0.792 30.514 29.700 0.037 0.000 0.948 49 E HN 0.449 nan 8.360 nan 0.000 0.444 50 V N 4.466 124.130 119.914 -0.416 0.000 2.446 50 V HA -0.069 4.051 4.120 0.000 0.000 0.276 50 V C 0.139 176.149 176.094 -0.140 0.000 1.030 50 V CA 0.097 61.965 62.300 -0.720 0.000 1.033 50 V CB 0.810 32.015 31.823 -1.030 0.000 0.993 50 V HN 0.681 nan 8.190 nan 0.000 0.477 51 D N 3.864 124.322 120.400 0.097 0.000 2.371 51 D HA 0.078 4.718 4.640 0.000 0.000 0.256 51 D C 1.408 177.698 176.300 -0.016 0.000 1.193 51 D CA 0.554 54.586 54.000 0.053 0.000 0.881 51 D CB 1.291 42.187 40.800 0.160 0.000 1.143 51 D HN 0.597 nan 8.370 nan 0.000 0.473 52 S N 3.904 119.425 115.700 -0.298 0.000 2.423 52 S HA -0.182 4.288 4.470 0.000 0.000 0.231 52 S C 1.715 176.310 174.600 -0.007 0.000 1.014 52 S CA 0.720 58.746 58.200 -0.290 0.000 0.965 52 S CB -0.156 62.598 63.200 -0.743 0.000 0.785 52 S HN 0.543 nan 8.310 nan 0.000 0.495 53 K N 0.660 121.054 120.400 -0.011 0.000 2.062 53 K HA 0.028 4.348 4.320 0.000 0.000 0.205 53 K C 2.524 179.172 176.600 0.080 0.000 1.051 53 K CA 0.934 57.237 56.287 0.026 0.000 0.941 53 K CB -0.142 32.363 32.500 0.009 0.000 0.719 53 K HN 0.258 nan 8.250 nan 0.000 0.440 54 R N 0.202 120.786 120.500 0.140 0.000 2.120 54 R HA -0.094 4.246 4.340 0.000 0.000 0.234 54 R C 1.895 178.374 176.300 0.297 0.000 1.123 54 R CA 1.279 57.493 56.100 0.189 0.000 0.975 54 R CB -0.616 29.828 30.300 0.240 0.000 0.866 54 R HN 0.254 nan 8.270 nan 0.000 0.446 55 F N 0.424 120.507 119.950 0.221 0.000 2.146 55 F HA -0.115 4.412 4.527 0.000 0.000 0.298 55 F C 2.014 177.897 175.800 0.138 0.000 1.096 55 F CA 1.283 59.441 58.000 0.264 0.000 1.275 55 F CB 0.015 39.125 39.000 0.182 0.000 1.008 55 F HN -0.052 nan 8.300 nan 0.000 0.480 56 R N 0.452 120.948 120.500 -0.006 0.000 2.081 56 R HA -0.162 4.178 4.340 0.000 0.000 0.235 56 R C 2.044 178.273 176.300 -0.119 0.000 1.131 56 R CA 1.860 57.882 56.100 -0.130 0.000 0.960 56 R CB -0.527 29.744 30.300 -0.048 0.000 0.856 56 R HN 0.449 nan 8.270 nan 0.000 0.436 57 E N 0.622 120.792 120.200 -0.050 0.000 2.077 57 E HA -0.158 4.192 4.350 0.000 0.000 0.193 57 E C 2.093 178.645 176.600 -0.080 0.000 0.989 57 E CA 0.997 57.365 56.400 -0.053 0.000 0.800 57 E CB -0.085 29.598 29.700 -0.028 0.000 0.746 57 E HN 0.248 nan 8.360 nan 0.000 0.452 58 L N 0.624 121.804 121.223 -0.073 0.000 2.083 58 L HA -0.188 4.152 4.340 0.000 0.000 0.209 58 L C 2.405 179.196 176.870 -0.132 0.000 1.083 58 L CA 0.742 55.529 54.840 -0.088 0.000 0.752 58 L CB -0.328 41.734 42.059 0.005 0.000 0.899 58 L HN 0.181 nan 8.230 nan 0.000 0.433 59 L N -0.228 120.849 121.223 -0.244 0.000 2.079 59 L HA -0.206 4.134 4.340 0.000 0.000 0.210 59 L C 2.488 179.278 176.870 -0.134 0.000 1.081 59 L CA 1.203 55.897 54.840 -0.244 0.000 0.752 59 L CB -0.553 41.283 42.059 -0.371 0.000 0.896 59 L HN 0.259 nan 8.230 nan 0.000 0.433 60 A N -0.935 121.816 122.820 -0.115 0.000 2.251 60 A HA 0.320 4.640 4.320 0.000 0.000 0.209 60 A C 1.714 179.264 177.584 -0.056 0.000 1.187 60 A CA 0.698 52.689 52.037 -0.076 0.000 0.823 60 A CB -0.332 18.628 19.000 -0.068 0.000 0.846 60 A HN 0.534 nan 8.150 nan 0.000 0.486 61 G N -0.260 108.503 108.800 -0.063 0.000 2.176 61 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 61 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 61 G C 0.184 175.044 174.900 -0.065 0.000 0.979 61 G CA 0.221 45.291 45.100 -0.050 0.000 0.641 61 G HN 0.695 nan 8.290 nan 0.000 0.530 62 N N 0.635 119.291 118.700 -0.073 0.000 2.605 62 N HA 0.351 5.091 4.740 0.000 0.000 0.258 62 N C 1.607 177.043 175.510 -0.123 0.000 1.156 62 N CA -0.007 52.997 53.050 -0.076 0.000 1.008 62 N CB -0.066 38.387 38.487 -0.056 0.000 1.354 62 N HN 0.466 nan 8.380 nan 0.000 0.509 63 I N 2.654 123.117 120.570 -0.179 0.000 2.761 63 I HA 0.067 4.237 4.170 0.000 0.000 0.261 63 I C 1.134 177.082 176.117 -0.282 0.000 1.198 63 I CA 0.915 62.020 61.300 -0.325 0.000 1.482 63 I CB -0.193 37.484 38.000 -0.539 0.000 1.100 63 I HN 0.670 nan 8.210 nan 0.000 0.445 64 G N 2.164 110.873 108.800 -0.152 0.000 2.575 64 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 64 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 64 G C 0.166 175.023 174.900 -0.072 0.000 1.264 64 G CA 0.343 45.391 45.100 -0.087 0.000 0.935 64 G HN 0.964 nan 8.290 nan 0.000 0.568 65 E N -1.382 118.791 120.200 -0.045 0.000 2.160 65 E HA 0.015 4.365 4.350 0.000 0.000 0.180 65 E C 1.075 177.753 176.600 0.130 0.000 1.452 65 E CA 1.230 57.632 56.400 0.003 0.000 0.683 65 E CB -2.125 27.546 29.700 -0.048 0.000 1.072 65 E HN 2.804 nan 8.360 nan 0.000 0.332 66 G N 1.097 109.960 108.800 0.104 0.000 2.314 66 G HA2 -0.321 3.639 3.960 0.000 0.000 0.292 66 G HA3 -0.321 3.639 3.960 0.000 0.000 0.292 66 G C -0.235 174.743 174.900 0.130 0.000 1.059 66 G CA 0.566 45.727 45.100 0.102 0.000 0.982 66 G HN 0.798 nan 8.290 nan 0.000 0.505 67 H N -0.925 118.128 119.070 -0.029 0.000 2.768 67 H HA 0.454 5.010 4.556 0.000 0.000 0.371 67 H C 0.649 175.963 175.328 -0.024 0.000 1.151 67 H CA -1.086 54.947 56.048 -0.024 0.000 1.165 67 H CB 1.503 31.228 29.762 -0.063 0.000 1.722 67 H HN 0.256 nan 8.280 nan 0.000 0.543 68 R N 1.144 121.681 120.500 0.061 0.000 2.694 68 R HA 0.088 4.428 4.340 0.000 0.000 0.268 68 R C 0.245 176.575 176.300 0.050 0.000 1.061 68 R CA -0.406 55.718 56.100 0.039 0.000 1.133 68 R CB 0.364 30.677 30.300 0.022 0.000 1.020 68 R HN 0.351 nan 8.270 nan 0.000 0.475 69 I N 3.463 124.048 120.570 0.024 0.000 2.683 69 I HA -0.061 4.109 4.170 0.000 0.000 0.286 69 I C 0.979 177.111 176.117 0.025 0.000 1.175 69 I CA 0.771 62.079 61.300 0.013 0.000 1.429 69 I CB -0.059 37.942 38.000 0.001 0.000 1.371 69 I HN 0.558 nan 8.210 nan 0.000 0.569 70 M N 6.036 125.650 119.600 0.024 0.000 2.227 70 M HA 0.272 4.752 4.480 0.000 0.000 0.316 70 M C 0.736 177.055 176.300 0.032 0.000 1.144 70 M CA -0.138 55.189 55.300 0.044 0.000 1.121 70 M CB 0.383 33.014 32.600 0.051 0.000 1.440 70 M HN 0.468 nan 8.290 nan 0.000 0.473 71 R N -1.144 119.381 120.500 0.042 0.000 3.656 71 R HA -0.133 4.207 4.340 0.000 0.000 0.297 71 R C 0.831 177.145 176.300 0.022 0.000 1.166 71 R CA 0.578 56.697 56.100 0.032 0.000 0.799 71 R CB -2.685 27.631 30.300 0.027 0.000 1.285 71 R HN 0.913 nan 8.270 nan 0.000 0.477 72 S N -0.878 114.835 115.700 0.022 0.000 2.515 72 S HA 0.078 4.548 4.470 0.000 0.000 0.231 72 S C 1.723 176.332 174.600 0.015 0.000 0.987 72 S CA 0.523 58.732 58.200 0.016 0.000 0.936 72 S CB 0.471 63.680 63.200 0.014 0.000 0.766 72 S HN 0.516 nan 8.310 nan 0.000 0.528 73 A N 1.215 124.046 122.820 0.019 0.000 2.259 73 A HA 0.316 4.636 4.320 0.000 0.000 0.208 73 A C 0.836 178.430 177.584 0.016 0.000 1.201 73 A CA -0.057 51.990 52.037 0.017 0.000 0.824 73 A CB -0.677 18.335 19.000 0.020 0.000 0.838 73 A HN 0.425 nan 8.150 nan 0.000 0.485 74 T N 1.712 116.275 114.554 0.015 0.000 2.834 74 T HA 0.243 4.593 4.350 0.000 0.000 0.298 74 T C 0.447 175.153 174.700 0.010 0.000 0.966 74 T CA -0.138 61.970 62.100 0.013 0.000 1.141 74 T CB 0.393 69.269 68.868 0.012 0.000 0.905 74 T HN 0.450 nan 8.240 nan 0.000 0.535 75 R N 2.534 123.040 120.500 0.010 0.000 2.623 75 R HA 0.032 4.372 4.340 0.000 0.000 0.271 75 R C 1.567 177.871 176.300 0.006 0.000 1.043 75 R CA -0.451 55.654 56.100 0.008 0.000 1.083 75 R CB 0.382 30.687 30.300 0.008 0.000 0.974 75 R HN 0.558 nan 8.270 nan 0.000 0.436 76 Q N 1.767 121.569 119.800 0.005 0.000 2.226 76 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 76 Q C 0.970 176.972 176.000 0.003 0.000 0.975 76 Q CA 1.965 57.770 55.803 0.003 0.000 0.866 76 Q CB -0.117 28.623 28.738 0.002 0.000 0.915 76 Q HN 0.732 nan 8.270 nan 0.000 0.440 77 D N -1.443 118.960 120.400 0.004 0.000 2.348 77 D HA 0.020 4.660 4.640 0.000 0.000 0.211 77 D C 0.212 176.516 176.300 0.006 0.000 0.998 77 D CA 0.029 54.031 54.000 0.005 0.000 0.873 77 D CB 0.280 41.083 40.800 0.005 0.000 0.925 77 D HN -0.184 nan 8.370 nan 0.000 0.524 78 S N -0.672 115.032 115.700 0.006 0.000 2.722 78 S HA 0.369 4.839 4.470 0.000 0.000 0.292 78 S C -0.163 174.441 174.600 0.007 0.000 1.135 78 S CA -0.987 57.218 58.200 0.008 0.000 1.003 78 S CB 1.413 64.620 63.200 0.010 0.000 1.067 78 S HN 0.039 nan 8.310 nan 0.000 0.546 79 K N 1.642 122.047 120.400 0.008 0.000 2.172 79 K HA 0.228 4.548 4.320 0.000 0.000 0.276 79 K C -0.115 176.489 176.600 0.008 0.000 1.013 79 K CA -0.366 55.925 56.287 0.006 0.000 0.913 79 K CB 0.976 33.479 32.500 0.006 0.000 1.055 79 K HN 0.579 nan 8.250 nan 0.000 0.461 80 E N 3.258 123.460 120.200 0.003 0.000 2.324 80 E HA -0.015 4.335 4.350 0.000 0.000 0.271 80 E C -0.743 175.860 176.600 0.006 0.000 1.028 80 E CA -0.214 56.188 56.400 0.004 0.000 0.890 80 E CB 0.629 30.328 29.700 -0.002 0.000 1.004 80 E HN 0.290 nan 8.360 nan 0.000 0.431 81 R N 4.544 125.052 120.500 0.014 0.000 2.254 81 R HA 0.214 4.554 4.340 0.000 0.000 0.318 81 R C 0.907 177.217 176.300 0.017 0.000 1.031 81 R CA -0.114 55.999 56.100 0.021 0.000 0.905 81 R CB 0.586 30.905 30.300 0.033 0.000 1.050 81 R HN 0.663 nan 8.270 nan 0.000 0.456 82 I N -1.476 119.100 120.570 0.010 0.000 3.860 82 I HA 0.400 4.570 4.170 0.000 0.000 0.319 82 I C 0.659 176.789 176.117 0.021 0.000 1.279 82 I CA -0.035 61.261 61.300 -0.006 0.000 1.220 82 I CB 0.667 38.641 38.000 -0.043 0.000 1.027 82 I HN 0.650 nan 8.210 nan 0.000 0.428 83 G N 1.345 110.179 108.800 0.057 0.000 2.327 83 G HA2 0.408 4.368 3.960 0.000 0.000 0.291 83 G HA3 0.408 4.368 3.960 0.000 0.000 0.291 83 G C -2.441 172.530 174.900 0.118 0.000 1.290 83 G CA -0.620 44.541 45.100 0.102 0.000 0.857 83 G HN 0.124 nan 8.290 nan 0.000 0.520 84 L N 0.715 122.030 121.223 0.153 0.000 2.441 84 L HA 0.727 5.067 4.340 0.000 0.000 0.270 84 L C -1.411 175.576 176.870 0.194 0.000 0.973 84 L CA -0.685 54.246 54.840 0.152 0.000 0.842 84 L CB 1.988 44.119 42.059 0.120 0.000 1.239 84 L HN 0.585 nan 8.230 nan 0.000 0.406 85 D N 5.258 125.778 120.400 0.201 0.000 2.317 85 D HA 0.337 4.977 4.640 0.000 0.000 0.234 85 D C -1.088 175.313 176.300 0.170 0.000 1.112 85 D CA 0.017 54.154 54.000 0.228 0.000 0.840 85 D CB 0.866 41.819 40.800 0.256 0.000 1.078 85 D HN 0.553 nan 8.370 nan 0.000 0.486 86 L N 3.677 124.987 121.223 0.145 0.000 2.280 86 L HA 0.344 4.684 4.340 0.000 0.000 0.287 86 L C 0.054 176.867 176.870 -0.095 0.000 1.023 86 L CA -0.528 54.292 54.840 -0.034 0.000 0.819 86 L CB 1.742 43.762 42.059 -0.065 0.000 1.212 86 L HN 0.286 nan 8.230 nan 0.000 0.420 87 T N 3.514 117.948 114.554 -0.200 0.000 2.756 87 T HA 0.473 4.823 4.350 0.000 0.000 0.290 87 T C -0.432 174.069 174.700 -0.332 0.000 0.985 87 T CA -0.242 61.785 62.100 -0.122 0.000 0.955 87 T CB 0.289 69.174 68.868 0.029 0.000 0.930 87 T HN 0.084 nan 8.240 nan 0.000 0.451 88 F N 2.169 122.027 119.950 -0.153 0.000 2.391 88 F HA 0.458 4.985 4.527 0.000 0.000 0.359 88 F C 0.904 176.600 175.800 -0.173 0.000 1.122 88 F CA -0.736 57.052 58.000 -0.353 0.000 1.120 88 F CB 1.064 39.677 39.000 -0.645 0.000 1.142 88 F HN 0.354 nan 8.300 nan 0.000 0.483 89 S N 2.274 117.957 115.700 -0.028 0.000 2.478 89 S HA 0.758 5.228 4.470 0.000 0.000 0.312 89 S C -0.057 174.635 174.600 0.153 0.000 1.094 89 S CA -0.875 57.360 58.200 0.058 0.000 1.081 89 S CB 1.537 64.715 63.200 -0.037 0.000 1.007 89 S HN 0.752 nan 8.310 nan 0.000 0.475 90 A N 4.203 127.126 122.820 0.172 0.000 2.386 90 A HA 0.627 4.947 4.320 0.000 0.000 0.248 90 A C -2.452 175.129 177.584 -0.005 0.000 1.082 90 A CA -1.320 50.832 52.037 0.193 0.000 0.789 90 A CB -0.639 18.403 19.000 0.070 0.000 1.025 90 A HN 0.499 nan 8.150 nan 0.000 0.490 91 P HA 0.092 nan 4.420 nan 0.000 0.269 91 P C 0.511 177.712 177.300 -0.166 0.000 1.217 91 P CA -0.139 62.831 63.100 -0.217 0.000 0.783 91 P CB 0.535 31.961 31.700 -0.458 0.000 0.898 92 K N 1.862 122.176 120.400 -0.142 0.000 2.097 92 K HA -0.142 4.178 4.320 0.000 0.000 0.206 92 K C 1.860 178.369 176.600 -0.151 0.000 1.049 92 K CA 2.156 58.362 56.287 -0.134 0.000 0.933 92 K CB -0.946 31.503 32.500 -0.084 0.000 0.717 92 K HN 0.480 nan 8.250 nan 0.000 0.442 93 S N -0.630 114.996 115.700 -0.124 0.000 2.382 93 S HA -0.116 4.354 4.470 0.000 0.000 0.228 93 S C 2.024 176.558 174.600 -0.109 0.000 1.027 93 S CA 1.321 59.465 58.200 -0.093 0.000 0.991 93 S CB -0.751 62.413 63.200 -0.060 0.000 0.823 93 S HN 0.053 nan 8.310 nan 0.000 0.469 94 V N 2.013 121.846 119.914 -0.135 0.000 2.358 94 V HA -0.128 3.992 4.120 0.000 0.000 0.246 94 V C 2.878 178.872 176.094 -0.166 0.000 1.047 94 V CA 2.023 64.242 62.300 -0.136 0.000 1.035 94 V CB -1.202 30.564 31.823 -0.094 0.000 0.658 94 V HN 0.541 nan 8.190 nan 0.000 0.452 95 S N 0.058 115.642 115.700 -0.192 0.000 2.368 95 S HA -0.149 4.321 4.470 0.000 0.000 0.225 95 S C 1.883 176.286 174.600 -0.329 0.000 1.030 95 S CA 1.321 59.369 58.200 -0.254 0.000 0.999 95 S CB -0.342 62.697 63.200 -0.269 0.000 0.844 95 S HN 0.318 nan 8.310 nan 0.000 0.459 96 L N 1.480 122.511 121.223 -0.321 0.000 1.994 96 L HA -0.071 4.269 4.340 0.000 0.000 0.208 96 L C 2.559 179.278 176.870 -0.253 0.000 1.071 96 L CA 1.727 56.369 54.840 -0.330 0.000 0.745 96 L CB -1.208 40.739 42.059 -0.187 0.000 0.892 96 L HN 0.229 nan 8.230 nan 0.000 0.431 97 Q N -0.905 118.822 119.800 -0.120 0.000 2.084 97 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 97 Q C 2.182 178.016 176.000 -0.277 0.000 0.978 97 Q CA 1.896 57.582 55.803 -0.194 0.000 0.844 97 Q CB -0.218 28.446 28.738 -0.123 0.000 0.898 97 Q HN 0.484 nan 8.270 nan 0.000 0.426 98 A N -0.658 122.028 122.820 -0.223 0.000 1.897 98 A HA -0.035 4.285 4.320 0.000 0.000 0.215 98 A C 1.839 179.317 177.584 -0.176 0.000 1.181 98 A CA 1.356 53.289 52.037 -0.173 0.000 0.620 98 A CB -0.300 18.609 19.000 -0.151 0.000 0.821 98 A HN 0.407 nan 8.150 nan 0.000 0.443 99 L N -1.509 119.580 121.223 -0.222 0.000 2.500 99 L HA 0.071 4.411 4.340 0.000 0.000 0.219 99 L C 2.169 178.996 176.870 -0.071 0.000 1.057 99 L CA 0.170 54.932 54.840 -0.131 0.000 0.854 99 L CB -0.013 41.937 42.059 -0.182 0.000 1.078 99 L HN 0.175 nan 8.230 nan 0.000 0.480 100 V N 0.317 120.068 119.914 -0.272 0.000 2.300 100 V HA -0.056 4.064 4.120 0.000 0.000 0.241 100 V C 2.684 178.552 176.094 -0.376 0.000 1.034 100 V CA 1.726 63.907 62.300 -0.199 0.000 1.021 100 V CB -0.773 30.890 31.823 -0.266 0.000 0.662 100 V HN 0.367 nan 8.190 nan 0.000 0.458 101 A N -0.164 122.141 122.820 -0.859 0.000 1.969 101 A HA 0.285 4.605 4.320 0.000 0.000 0.218 101 A C 1.670 179.055 177.584 -0.332 0.000 1.169 101 A CA 1.267 52.836 52.037 -0.782 0.000 0.635 101 A CB -0.902 17.409 19.000 -1.149 0.000 0.810 101 A HN 1.565 nan 8.150 nan 0.000 0.445 102 G N -0.423 108.222 108.800 -0.258 0.000 2.788 102 G HA2 -0.009 3.951 3.960 0.000 0.000 0.249 102 G HA3 -0.009 3.951 3.960 0.000 0.000 0.249 102 G C -0.808 174.032 174.900 -0.099 0.000 1.008 102 G CA 0.179 45.201 45.100 -0.131 0.000 1.220 102 G HN 0.504 nan 8.290 nan 0.000 0.506 103 D N 1.469 121.818 120.400 -0.086 0.000 2.421 103 D HA 0.626 5.266 4.640 0.000 0.000 0.254 103 D C 1.216 177.501 176.300 -0.024 0.000 1.238 103 D CA 0.323 54.301 54.000 -0.036 0.000 0.919 103 D CB 0.977 41.773 40.800 -0.007 0.000 1.152 103 D HN 0.665 nan 8.370 nan 0.000 0.552 104 A N 3.785 126.596 122.820 -0.016 0.000 1.986 104 A HA -0.188 4.132 4.320 0.000 0.000 0.220 104 A C 1.801 179.387 177.584 0.004 0.000 1.171 104 A CA 1.219 53.250 52.037 -0.011 0.000 0.640 104 A CB -0.123 18.870 19.000 -0.011 0.000 0.811 104 A HN 0.530 nan 8.150 nan 0.000 0.451 105 E N -0.104 120.108 120.200 0.020 0.000 2.077 105 E HA -0.152 4.198 4.350 0.000 0.000 0.193 105 E C 1.928 178.555 176.600 0.046 0.000 0.989 105 E CA 1.110 57.532 56.400 0.036 0.000 0.800 105 E CB -0.412 29.323 29.700 0.057 0.000 0.746 105 E HN 0.756 nan 8.360 nan 0.000 0.452 106 I N 0.637 121.232 120.570 0.043 0.000 2.315 106 I HA -0.233 3.937 4.170 0.000 0.000 0.248 106 I C 2.374 178.509 176.117 0.030 0.000 1.117 106 I CA 0.679 61.992 61.300 0.022 0.000 1.404 106 I CB -0.152 37.823 38.000 -0.042 0.000 1.071 106 I HN 0.017 nan 8.210 nan 0.000 0.419 107 I N 0.601 121.178 120.570 0.012 0.000 2.226 107 I HA -0.326 3.844 4.170 0.000 0.000 0.245 107 I C 2.563 178.720 176.117 0.067 0.000 1.100 107 I CA 1.478 62.795 61.300 0.028 0.000 1.374 107 I CB -0.244 37.749 38.000 -0.012 0.000 1.057 107 I HN 0.128 nan 8.210 nan 0.000 0.413 108 K N 0.787 121.207 120.400 0.034 0.000 2.057 108 K HA -0.191 4.129 4.320 0.000 0.000 0.207 108 K C 2.168 178.784 176.600 0.026 0.000 1.049 108 K CA 1.490 57.791 56.287 0.022 0.000 0.931 108 K CB -0.159 32.347 32.500 0.009 0.000 0.714 108 K HN 0.321 nan 8.250 nan 0.000 0.440 109 A N 0.197 123.041 122.820 0.040 0.000 1.902 109 A HA -0.242 4.078 4.320 0.000 0.000 0.217 109 A C 1.951 179.560 177.584 0.043 0.000 1.181 109 A CA 2.056 54.111 52.037 0.031 0.000 0.623 109 A CB -0.944 18.077 19.000 0.035 0.000 0.818 109 A HN 0.614 nan 8.150 nan 0.000 0.443 110 H N 0.219 119.293 119.070 0.007 0.000 2.319 110 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 110 H C 1.532 176.892 175.328 0.054 0.000 1.092 110 H CA 2.079 58.165 56.048 0.064 0.000 1.302 110 H CB -0.163 29.647 29.762 0.080 0.000 1.373 110 H HN 0.390 nan 8.280 nan 0.000 0.497 111 D N 0.104 120.469 120.400 -0.057 0.000 2.149 111 D HA -0.141 4.499 4.640 0.000 0.000 0.198 111 D C 2.296 178.497 176.300 -0.165 0.000 0.990 111 D CA 1.047 54.960 54.000 -0.145 0.000 0.839 111 D CB -0.198 40.570 40.800 -0.053 0.000 0.948 111 D HN 0.436 nan 8.370 nan 0.000 0.460 112 R N 0.326 120.766 120.500 -0.100 0.000 2.073 112 R HA 0.038 4.378 4.340 0.000 0.000 0.229 112 R C 2.302 178.542 176.300 -0.101 0.000 1.120 112 R CA 0.987 57.038 56.100 -0.081 0.000 0.967 112 R CB -0.220 30.057 30.300 -0.039 0.000 0.862 112 R HN 0.093 nan 8.270 nan 0.000 0.436 113 A N 0.704 123.459 122.820 -0.109 0.000 1.908 113 A HA -0.145 4.175 4.320 0.000 0.000 0.218 113 A C 2.329 179.857 177.584 -0.094 0.000 1.181 113 A CA 1.552 53.530 52.037 -0.099 0.000 0.627 113 A CB -0.634 18.224 19.000 -0.237 0.000 0.818 113 A HN 0.123 nan 8.150 nan 0.000 0.445 114 V N -0.219 119.528 119.914 -0.278 0.000 2.261 114 V HA -0.262 3.858 4.120 0.000 0.000 0.246 114 V C 3.085 178.900 176.094 -0.465 0.000 1.047 114 V CA 2.058 63.932 62.300 -0.710 0.000 1.015 114 V CB -1.302 30.023 31.823 -0.831 0.000 0.642 114 V HN 0.637 nan 8.190 nan 0.000 0.446 115 A N -0.060 122.599 122.820 -0.269 0.000 1.883 115 A HA -0.258 4.062 4.320 0.000 0.000 0.217 115 A C 2.347 179.874 177.584 -0.095 0.000 1.186 115 A CA 2.104 54.050 52.037 -0.152 0.000 0.624 115 A CB -0.520 18.420 19.000 -0.101 0.000 0.822 115 A HN 0.528 nan 8.150 nan 0.000 0.444 116 R N -1.131 119.321 120.500 -0.081 0.000 2.115 116 R HA -0.039 4.301 4.340 0.000 0.000 0.226 116 R C 2.172 178.466 176.300 -0.011 0.000 1.100 116 R CA 1.596 57.675 56.100 -0.034 0.000 0.980 116 R CB -0.507 29.776 30.300 -0.028 0.000 0.875 116 R HN 0.527 nan 8.270 nan 0.000 0.445 117 T N 1.264 115.802 114.554 -0.027 0.000 2.777 117 T HA -0.033 4.317 4.350 0.000 0.000 0.266 117 T C 1.759 176.514 174.700 0.092 0.000 1.040 117 T CA 0.855 62.988 62.100 0.054 0.000 1.141 117 T CB -0.035 68.911 68.868 0.129 0.000 0.868 117 T HN 0.126 nan 8.240 nan 0.000 0.444 118 L N 0.652 121.892 121.223 0.028 0.000 2.201 118 L HA -0.049 4.291 4.340 0.000 0.000 0.212 118 L C 2.668 179.587 176.870 0.081 0.000 1.105 118 L CA 1.180 56.072 54.840 0.087 0.000 0.775 118 L CB -0.489 41.593 42.059 0.039 0.000 0.913 118 L HN 0.344 nan 8.230 nan 0.000 0.440 119 E N -0.265 119.966 120.200 0.051 0.000 2.077 119 E HA -0.253 4.097 4.350 0.000 0.000 0.193 119 E C 2.211 178.856 176.600 0.075 0.000 0.989 119 E CA 1.072 57.504 56.400 0.054 0.000 0.800 119 E CB 0.003 29.724 29.700 0.035 0.000 0.746 119 E HN 0.552 nan 8.360 nan 0.000 0.452 120 Q N -0.177 119.679 119.800 0.094 0.000 2.172 120 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 120 Q C 2.218 178.305 176.000 0.146 0.000 0.964 120 Q CA 0.980 56.863 55.803 0.132 0.000 0.855 120 Q CB -0.033 28.809 28.738 0.174 0.000 0.918 120 Q HN 0.206 nan 8.270 nan 0.000 0.444 121 A N 1.442 124.351 122.820 0.148 0.000 1.902 121 A HA -0.252 4.068 4.320 0.000 0.000 0.217 121 A C 1.923 179.571 177.584 0.107 0.000 1.181 121 A CA 1.658 53.780 52.037 0.140 0.000 0.623 121 A CB -0.518 18.581 19.000 0.164 0.000 0.818 121 A HN 0.436 nan 8.150 nan 0.000 0.443 122 E N -0.013 120.247 120.200 0.100 0.000 2.077 122 E HA -0.138 4.212 4.350 0.000 0.000 0.193 122 E C 2.034 178.671 176.600 0.062 0.000 0.989 122 E CA 1.114 57.563 56.400 0.081 0.000 0.800 122 E CB -0.305 29.440 29.700 0.076 0.000 0.746 122 E HN 0.522 nan 8.360 nan 0.000 0.452 123 A N 0.927 123.784 122.820 0.062 0.000 2.084 123 A HA -0.172 4.148 4.320 0.000 0.000 0.221 123 A C 1.957 179.564 177.584 0.038 0.000 1.161 123 A CA 1.457 53.522 52.037 0.046 0.000 0.653 123 A CB -0.393 18.638 19.000 0.051 0.000 0.802 123 A HN 0.210 nan 8.150 nan 0.000 0.457 124 R N -0.595 119.934 120.500 0.049 0.000 2.359 124 R HA 0.362 4.702 4.340 0.000 0.000 0.231 124 R C 0.551 176.871 176.300 0.033 0.000 0.913 124 R CA 0.262 56.384 56.100 0.037 0.000 1.075 124 R CB 0.048 30.375 30.300 0.045 0.000 1.087 124 R HN 0.406 nan 8.270 nan 0.000 0.515 125 A N 1.542 124.386 122.820 0.039 0.000 2.511 125 A HA 0.109 4.429 4.320 0.000 0.000 0.242 125 A C -0.079 177.517 177.584 0.020 0.000 1.069 125 A CA 0.430 52.489 52.037 0.037 0.000 0.763 125 A CB 0.356 19.384 19.000 0.046 0.000 1.001 125 A HN 0.233 nan 8.150 nan 0.000 0.498 126 Q N -0.446 119.366 119.800 0.020 0.000 2.495 126 Q HA 0.739 5.079 4.340 0.000 0.000 0.287 126 Q C -0.641 175.366 176.000 0.012 0.000 1.078 126 Q CA -0.602 55.206 55.803 0.009 0.000 0.793 126 Q CB 2.540 31.283 28.738 0.008 0.000 1.459 126 Q HN 1.090 nan 8.270 nan 0.000 0.422 127 A N 0.766 123.588 122.820 0.003 0.000 2.567 127 A HA 0.861 5.181 4.320 0.000 0.000 0.289 127 A C -1.543 176.043 177.584 0.003 0.000 1.177 127 A CA -0.674 51.367 52.037 0.007 0.000 0.694 127 A CB 1.597 20.596 19.000 -0.001 0.000 1.292 127 A HN 0.623 nan 8.150 nan 0.000 0.425 128 R N -0.237 120.267 120.500 0.007 0.000 2.854 128 R HA 0.714 5.054 4.340 0.000 0.000 0.271 128 R C -0.725 175.577 176.300 0.002 0.000 0.996 128 R CA -0.473 55.630 56.100 0.005 0.000 0.961 128 R CB 1.897 32.202 30.300 0.009 0.000 1.182 128 R HN 0.780 nan 8.270 nan 0.000 0.479 129 Q N 1.041 120.841 119.800 -0.001 0.000 2.359 129 Q HA 0.353 4.693 4.340 0.000 0.000 0.274 129 Q C -1.556 174.445 176.000 0.000 0.000 1.074 129 Q CA -0.836 54.966 55.803 -0.001 0.000 0.810 129 Q CB 2.074 30.808 28.738 -0.007 0.000 1.342 129 Q HN 0.390 nan 8.270 nan 0.000 0.427 130 K N 4.330 124.732 120.400 0.002 0.000 2.307 130 K HA 0.496 4.816 4.320 0.000 0.000 0.263 130 K C -1.417 175.183 176.600 0.001 0.000 0.973 130 K CA -0.500 55.788 56.287 0.002 0.000 0.846 130 K CB 0.802 33.305 32.500 0.005 0.000 1.100 130 K HN 0.587 nan 8.250 nan 0.000 0.438 131 I N 5.021 125.591 120.570 -0.000 0.000 2.411 131 I HA 0.133 4.303 4.170 0.000 0.000 0.284 131 I C -0.262 175.854 176.117 -0.001 0.000 1.012 131 I CA -0.446 60.854 61.300 -0.001 0.000 1.119 131 I CB 1.831 39.829 38.000 -0.003 0.000 1.261 131 I HN 0.685 nan 8.210 nan 0.000 0.448 132 Q N 4.389 124.189 119.800 -0.000 0.000 2.478 132 Q HA -0.217 4.123 4.340 0.000 0.000 0.286 132 Q C 1.044 177.045 176.000 0.001 0.000 1.299 132 Q CA 0.951 56.754 55.803 0.000 0.000 0.826 132 Q CB -1.697 27.041 28.738 -0.000 0.000 1.199 132 Q HN 1.290 nan 8.270 nan 0.000 0.451 133 G N 0.020 108.821 108.800 0.001 0.000 2.168 133 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 133 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 133 G C 0.034 174.935 174.900 0.002 0.000 0.977 133 G CA 0.844 45.945 45.100 0.002 0.000 0.659 133 G HN 0.372 nan 8.290 nan 0.000 0.533 134 K N 1.136 121.537 120.400 0.001 0.000 2.265 134 K HA 0.533 4.853 4.320 0.000 0.000 0.267 134 K C -0.571 176.029 176.600 0.000 0.000 0.994 134 K CA -0.320 55.967 56.287 0.000 0.000 0.860 134 K CB 0.801 33.301 32.500 -0.000 0.000 1.099 134 K HN 0.045 nan 8.250 nan 0.000 0.448 135 T N 4.275 118.829 114.554 0.001 0.000 2.837 135 T HA 0.329 4.679 4.350 0.000 0.000 0.285 135 T C -0.405 174.295 174.700 -0.000 0.000 0.984 135 T CA -0.519 61.581 62.100 0.001 0.000 1.049 135 T CB 0.990 69.860 68.868 0.003 0.000 0.947 135 T HN 0.505 nan 8.240 nan 0.000 0.472 136 R N 2.676 123.176 120.500 -0.002 0.000 2.561 136 R HA 0.523 4.863 4.340 0.000 0.000 0.297 136 R C -1.006 175.292 176.300 -0.004 0.000 0.969 136 R CA -0.740 55.358 56.100 -0.004 0.000 0.879 136 R CB 1.055 31.351 30.300 -0.006 0.000 1.178 136 R HN 0.596 nan 8.270 nan 0.000 0.445 137 I N 4.079 124.647 120.570 -0.004 0.000 2.371 137 I HA 0.146 4.316 4.170 0.000 0.000 0.290 137 I C 0.158 176.270 176.117 -0.008 0.000 1.028 137 I CA 0.023 61.321 61.300 -0.004 0.000 1.345 137 I CB 1.230 39.229 38.000 -0.003 0.000 1.407 137 I HN 0.437 nan 8.210 nan 0.000 0.501 138 E N 4.206 124.400 120.200 -0.011 0.000 2.202 138 E HA 0.408 4.758 4.350 0.000 0.000 0.272 138 E C -0.846 175.745 176.600 -0.015 0.000 0.951 138 E CA -0.878 55.512 56.400 -0.016 0.000 0.813 138 E CB 1.569 31.255 29.700 -0.025 0.000 1.151 138 E HN 0.392 nan 8.360 nan 0.000 0.398 139 T N 1.762 116.307 114.554 -0.016 0.000 2.738 139 T HA 0.097 4.447 4.350 0.000 0.000 0.298 139 T C 1.212 175.899 174.700 -0.021 0.000 0.962 139 T CA -0.330 61.762 62.100 -0.013 0.000 0.972 139 T CB 0.664 69.526 68.868 -0.009 0.000 0.928 139 T HN 0.640 nan 8.240 nan 0.000 0.474 140 T N 0.304 114.843 114.554 -0.024 0.000 2.937 140 T HA 0.211 4.561 4.350 0.000 0.000 0.260 140 T C 1.907 176.586 174.700 -0.035 0.000 1.051 140 T CA 0.619 62.692 62.100 -0.045 0.000 1.141 140 T CB -0.345 68.485 68.868 -0.064 0.000 0.879 140 T HN 0.904 nan 8.240 nan 0.000 0.459 141 G N 2.989 111.782 108.800 -0.011 0.000 2.160 141 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 141 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 141 G C -0.156 174.748 174.900 0.007 0.000 1.008 141 G CA 0.238 45.340 45.100 0.002 0.000 0.724 141 G HN 1.084 nan 8.290 nan 0.000 0.514 142 N N -0.742 117.962 118.700 0.007 0.000 2.287 142 N HA 0.723 5.463 4.740 0.000 0.000 0.289 142 N C -0.852 174.700 175.510 0.070 0.000 1.066 142 N CA -0.838 52.227 53.050 0.024 0.000 0.841 142 N CB 2.275 40.749 38.487 -0.021 0.000 1.599 142 N HN 0.219 nan 8.380 nan 0.000 0.476 143 L N 0.409 121.698 121.223 0.109 0.000 2.359 143 L HA 0.608 4.949 4.340 0.000 0.000 0.256 143 L C -0.848 176.130 176.870 0.181 0.000 1.026 143 L CA -1.260 53.673 54.840 0.155 0.000 0.828 143 L CB 2.513 44.658 42.059 0.144 0.000 1.406 143 L HN 0.288 nan 8.230 nan 0.000 0.413 144 V N 2.620 122.659 119.914 0.209 0.000 2.378 144 V HA 0.518 4.638 4.120 0.000 0.000 0.288 144 V C -0.356 175.919 176.094 0.301 0.000 1.016 144 V CA -0.247 62.176 62.300 0.205 0.000 0.840 144 V CB 1.593 33.497 31.823 0.134 0.000 0.994 144 V HN 0.427 nan 8.190 nan 0.000 0.431 145 I N 3.572 124.356 120.570 0.356 0.000 2.498 145 I HA 0.674 4.844 4.170 0.000 0.000 0.290 145 I C 0.565 176.906 176.117 0.374 0.000 1.032 145 I CA -0.575 60.933 61.300 0.347 0.000 1.073 145 I CB 2.259 40.390 38.000 0.218 0.000 1.251 145 I HN 0.670 nan 8.210 nan 0.000 0.426 146 G N 4.917 113.843 108.800 0.210 0.000 2.335 146 G HA2 0.554 4.514 3.960 0.000 0.000 0.314 146 G HA3 0.554 4.514 3.960 0.000 0.000 0.314 146 G C -0.743 173.737 174.900 -0.700 0.000 1.129 146 G CA -0.554 44.256 45.100 -0.483 0.000 0.912 146 G HN 0.526 nan 8.290 nan 0.000 0.443 147 K N 1.672 121.545 120.400 -0.878 0.000 2.206 147 K HA 0.497 4.817 4.320 0.000 0.000 0.264 147 K C -1.418 174.654 176.600 -0.879 0.000 0.967 147 K CA -0.421 55.513 56.287 -0.589 0.000 0.844 147 K CB 2.015 34.337 32.500 -0.296 0.000 1.099 147 K HN 0.407 nan 8.250 nan 0.000 0.441 148 F N 1.764 121.660 119.950 -0.091 0.000 2.553 148 F HA 0.366 4.893 4.527 -0.000 0.000 0.335 148 F C 0.236 175.892 175.800 -0.241 0.000 1.148 148 F CA -0.911 56.994 58.000 -0.159 0.000 0.963 148 F CB 1.581 40.588 39.000 0.011 0.000 1.217 148 F HN 0.279 nan 8.300 nan 0.000 0.441 149 R N 3.386 123.739 120.500 -0.246 0.000 2.357 149 R HA 0.427 4.767 4.340 0.000 0.000 0.296 149 R C -0.872 175.058 176.300 -0.617 0.000 1.052 149 R CA -0.278 55.639 56.100 -0.305 0.000 0.988 149 R CB 0.565 30.749 30.300 -0.193 0.000 1.025 149 R HN 0.676 nan 8.270 nan 0.000 0.469 150 H N 2.023 120.838 119.070 -0.425 0.000 2.894 150 H HA 0.203 4.759 4.556 0.000 0.000 0.368 150 H C -0.310 174.758 175.328 -0.433 0.000 1.181 150 H CA -0.608 55.158 56.048 -0.469 0.000 1.146 150 H CB 2.338 31.731 29.762 -0.615 0.000 1.839 150 H HN 0.697 nan 8.280 nan 0.000 0.557 151 E N 0.031 120.224 120.200 -0.013 0.000 2.536 151 E HA 0.068 4.418 4.350 0.000 0.000 0.220 151 E C -0.095 176.615 176.600 0.182 0.000 0.876 151 E CA 0.130 56.563 56.400 0.055 0.000 1.190 151 E CB 1.274 31.026 29.700 0.086 0.000 1.191 151 E HN 0.604 nan 8.360 nan 0.000 0.557 152 T N -0.804 113.909 114.554 0.265 0.000 2.908 152 T HA 0.515 4.865 4.350 0.000 0.000 0.290 152 T C 0.137 174.973 174.700 0.227 0.000 1.034 152 T CA -0.829 61.440 62.100 0.281 0.000 1.010 152 T CB 1.937 71.000 68.868 0.325 0.000 1.068 152 T HN -0.019 nan 8.240 nan 0.000 0.481 153 S N 1.085 116.867 115.700 0.136 0.000 2.652 153 S HA 0.396 4.866 4.470 0.000 0.000 0.270 153 S C 1.276 175.913 174.600 0.062 0.000 1.243 153 S CA -0.738 57.489 58.200 0.045 0.000 0.999 153 S CB 1.125 64.327 63.200 0.004 0.000 0.973 153 S HN 0.726 nan 8.310 nan 0.000 0.544 154 R N 0.724 121.233 120.500 0.015 0.000 2.198 154 R HA -0.086 4.254 4.340 0.000 0.000 0.258 154 R C 1.208 177.529 176.300 0.034 0.000 1.173 154 R CA 1.814 57.923 56.100 0.015 0.000 0.991 154 R CB -0.407 29.882 30.300 -0.018 0.000 0.879 154 R HN 0.687 nan 8.270 nan 0.000 0.460 155 E N -0.019 120.209 120.200 0.046 0.000 2.499 155 E HA 0.120 4.470 4.350 0.000 0.000 0.199 155 E C -0.176 176.495 176.600 0.117 0.000 1.016 155 E CA -0.110 56.327 56.400 0.062 0.000 0.933 155 E CB 0.497 30.222 29.700 0.042 0.000 1.050 155 E HN 0.141 nan 8.360 nan 0.000 0.462 156 R N 0.396 120.989 120.500 0.155 0.000 3.936 156 R HA -0.122 4.218 4.340 0.000 0.000 0.366 156 R C -0.367 176.203 176.300 0.450 0.000 1.158 156 R CA 0.550 56.806 56.100 0.260 0.000 0.969 156 R CB -2.115 28.307 30.300 0.204 0.000 1.504 156 R HN 0.188 nan 8.270 nan 0.000 0.538 157 D N 1.472 122.042 120.400 0.283 0.000 2.344 157 D HA 0.251 4.891 4.640 0.000 0.000 0.244 157 D C -2.157 174.111 176.300 -0.053 0.000 1.134 157 D CA -1.682 52.427 54.000 0.182 0.000 0.930 157 D CB 0.651 41.510 40.800 0.098 0.000 1.175 157 D HN -0.098 nan 8.370 nan 0.000 0.437 158 P HA 0.113 nan 4.420 nan 0.000 0.267 158 P C -0.730 176.342 177.300 -0.381 0.000 1.209 158 P CA 0.124 62.673 63.100 -0.919 0.000 0.763 158 P CB 0.421 31.286 31.700 -1.392 0.000 0.816 159 Q N 3.392 123.079 119.800 -0.188 0.000 3.345 159 Q HA 0.305 4.645 4.340 0.000 0.000 0.204 159 Q C -1.874 174.161 176.000 0.059 0.000 0.847 159 Q CA -0.481 55.286 55.803 -0.059 0.000 0.780 159 Q CB -0.026 28.706 28.738 -0.011 0.000 1.426 159 Q HN 0.192 nan 8.270 nan 0.000 0.460 160 L N 5.993 127.161 121.223 -0.092 0.000 2.456 160 L HA 0.400 4.740 4.340 0.000 0.000 0.277 160 L C -1.028 175.740 176.870 -0.169 0.000 1.124 160 L CA 0.710 55.428 54.840 -0.203 0.000 0.880 160 L CB -0.206 41.646 42.059 -0.344 0.000 1.192 160 L HN 0.700 nan 8.230 nan 0.000 0.463 161 H N 1.649 120.583 119.070 -0.227 0.000 3.012 161 H HA 0.579 5.135 4.556 0.000 0.000 0.367 161 H C -1.356 173.938 175.328 -0.056 0.000 1.211 161 H CA -0.912 55.057 56.048 -0.131 0.000 1.139 161 H CB 1.307 30.975 29.762 -0.157 0.000 1.838 161 H HN 0.371 nan 8.280 nan 0.000 0.550 162 T N 2.721 117.325 114.554 0.082 0.000 2.840 162 T HA 0.193 4.543 4.350 0.000 0.000 0.287 162 T C -0.601 174.111 174.700 0.020 0.000 0.991 162 T CA -0.689 61.425 62.100 0.024 0.000 0.964 162 T CB 0.522 69.471 68.868 0.135 0.000 0.954 162 T HN 0.473 nan 8.240 nan 0.000 0.438 163 H N 2.150 121.319 119.070 0.164 0.000 2.934 163 H HA 0.420 4.976 4.556 -0.000 0.000 0.273 163 H C 0.194 175.657 175.328 0.224 0.000 1.121 163 H CA -0.465 55.653 56.048 0.115 0.000 1.451 163 H CB 0.477 30.136 29.762 -0.171 0.000 1.469 163 H HN 0.691 nan 8.280 nan 0.000 0.476 164 A N 5.088 128.119 122.820 0.352 0.000 2.506 164 A HA 0.298 4.618 4.320 0.000 0.000 0.320 164 A C 0.252 178.041 177.584 0.341 0.000 1.424 164 A CA -0.636 51.585 52.037 0.306 0.000 1.044 164 A CB -0.170 19.059 19.000 0.382 0.000 1.140 164 A HN 0.460 nan 8.150 nan 0.000 0.538 165 V N 5.313 125.477 119.914 0.416 0.000 2.372 165 V HA 0.116 4.236 4.120 0.000 0.000 0.261 165 V C 0.280 176.622 176.094 0.413 0.000 1.055 165 V CA 0.100 62.693 62.300 0.487 0.000 0.930 165 V CB 0.127 32.416 31.823 0.776 0.000 1.031 165 V HN 0.702 nan 8.190 nan 0.000 0.479 166 I N 6.346 127.103 120.570 0.312 0.000 2.363 166 I HA 0.185 4.355 4.170 0.000 0.000 0.292 166 I C 0.268 176.535 176.117 0.250 0.000 1.075 166 I CA -0.130 61.329 61.300 0.265 0.000 1.333 166 I CB 0.670 38.792 38.000 0.203 0.000 1.415 166 I HN 0.428 nan 8.210 nan 0.000 0.502 167 L N 6.428 127.812 121.223 0.268 0.000 2.482 167 L HA 0.041 4.381 4.340 0.000 0.000 0.273 167 L C 1.149 178.110 176.870 0.150 0.000 1.228 167 L CA 0.354 55.311 54.840 0.195 0.000 0.827 167 L CB -0.017 42.158 42.059 0.195 0.000 1.099 167 L HN 0.618 nan 8.230 nan 0.000 0.494 168 N N 4.226 122.990 118.700 0.107 0.000 3.083 168 N HA 0.384 5.124 4.740 0.000 0.000 0.260 168 N C -1.252 174.326 175.510 0.113 0.000 1.163 168 N CA -0.255 52.855 53.050 0.100 0.000 1.060 168 N CB 0.174 38.703 38.487 0.071 0.000 1.345 168 N HN 0.522 nan 8.380 nan 0.000 0.515 169 M N -0.734 118.964 119.600 0.163 0.000 2.449 169 M HA 0.313 4.793 4.480 0.000 0.000 0.291 169 M C -1.696 174.806 176.300 0.338 0.000 1.148 169 M CA -0.859 54.594 55.300 0.254 0.000 0.925 169 M CB 2.082 34.807 32.600 0.208 0.000 1.767 169 M HN -0.053 nan 8.290 nan 0.000 0.503 170 T N 0.494 115.259 114.554 0.351 0.000 2.942 170 T HA 0.414 4.764 4.350 0.000 0.000 0.327 170 T C -2.000 172.574 174.700 -0.210 0.000 1.360 170 T CA -0.727 61.454 62.100 0.135 0.000 1.055 170 T CB 2.451 71.353 68.868 0.057 0.000 1.261 170 T HN 0.850 nan 8.240 nan 0.000 0.485 171 K N 3.593 123.570 120.400 -0.704 0.000 2.285 171 K HA 0.413 4.733 4.320 0.000 0.000 0.286 171 K C 0.519 176.856 176.600 -0.437 0.000 1.072 171 K CA -0.599 55.105 56.287 -0.972 0.000 0.913 171 K CB 0.560 32.296 32.500 -1.273 0.000 1.067 171 K HN 0.511 nan 8.250 nan 0.000 0.479 172 R N 1.112 121.425 120.500 -0.311 0.000 2.652 172 R HA 0.028 4.368 4.340 0.000 0.000 0.272 172 R C 1.316 177.528 176.300 -0.147 0.000 1.162 172 R CA -0.141 55.859 56.100 -0.167 0.000 1.199 172 R CB 0.646 30.885 30.300 -0.103 0.000 1.166 172 R HN 0.651 nan 8.270 nan 0.000 0.597 173 S N 0.705 116.349 115.700 -0.094 0.000 2.400 173 S HA -0.149 4.321 4.470 0.000 0.000 0.232 173 S C 1.054 175.613 174.600 -0.068 0.000 1.025 173 S CA 2.014 60.170 58.200 -0.073 0.000 0.993 173 S CB -0.237 62.933 63.200 -0.049 0.000 0.808 173 S HN 0.657 nan 8.310 nan 0.000 0.478 174 D N -0.966 119.395 120.400 -0.066 0.000 2.340 174 D HA 0.215 4.855 4.640 0.000 0.000 0.220 174 D C 1.269 177.532 176.300 -0.061 0.000 1.039 174 D CA 0.888 54.858 54.000 -0.051 0.000 0.866 174 D CB -0.606 40.173 40.800 -0.034 0.000 0.913 174 D HN 0.470 nan 8.370 nan 0.000 0.523 175 G N -0.243 108.493 108.800 -0.107 0.000 2.175 175 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 175 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 175 G C 0.116 174.927 174.900 -0.148 0.000 0.982 175 G CA -0.065 44.956 45.100 -0.130 0.000 0.641 175 G HN 0.451 nan 8.290 nan 0.000 0.527 176 Q N -0.355 119.377 119.800 -0.114 0.000 2.288 176 Q HA 0.555 4.895 4.340 0.000 0.000 0.254 176 Q C -0.318 175.625 176.000 -0.094 0.000 0.932 176 Q CA -0.467 55.321 55.803 -0.026 0.000 0.902 176 Q CB 0.323 29.065 28.738 0.006 0.000 1.203 176 Q HN 0.359 nan 8.270 nan 0.000 0.415 177 W N 3.294 124.644 121.300 0.084 0.000 2.316 177 W HA 0.512 5.172 4.660 -0.000 0.000 0.311 177 W C 0.219 176.768 176.519 0.050 0.000 1.217 177 W CA -0.226 57.157 57.345 0.063 0.000 1.199 177 W CB 0.940 30.444 29.460 0.073 0.000 1.202 177 W HN 0.429 nan 8.180 nan 0.000 0.528 178 R N 1.648 122.301 120.500 0.256 0.000 2.799 178 R HA 0.692 5.032 4.340 0.000 0.000 0.270 178 R C -0.480 175.911 176.300 0.151 0.000 1.010 178 R CA -1.003 55.193 56.100 0.160 0.000 0.916 178 R CB 1.300 31.651 30.300 0.084 0.000 1.228 178 R HN 0.506 nan 8.270 nan 0.000 0.469 179 A N 1.304 124.189 122.820 0.108 0.000 2.555 179 A HA 0.163 4.483 4.320 0.000 0.000 0.233 179 A C -0.494 177.139 177.584 0.082 0.000 1.060 179 A CA 0.015 52.107 52.037 0.091 0.000 0.759 179 A CB -0.052 18.988 19.000 0.066 0.000 0.995 179 A HN 0.579 nan 8.150 nan 0.000 0.506 180 L N 1.630 122.904 121.223 0.085 0.000 2.360 180 L HA 0.245 4.585 4.340 0.000 0.000 0.276 180 L C 0.694 177.595 176.870 0.053 0.000 1.121 180 L CA 0.303 55.187 54.840 0.073 0.000 0.845 180 L CB 0.405 42.517 42.059 0.087 0.000 1.143 180 L HN 0.659 nan 8.230 nan 0.000 0.452 181 K N 5.018 125.442 120.400 0.040 0.000 2.292 181 K HA 0.089 4.409 4.320 0.000 0.000 0.290 181 K C 0.857 177.473 176.600 0.027 0.000 1.083 181 K CA 0.162 56.466 56.287 0.029 0.000 0.918 181 K CB 0.085 32.597 32.500 0.020 0.000 1.089 181 K HN 0.902 nan 8.250 nan 0.000 0.473 182 N N 2.712 121.428 118.700 0.025 0.000 2.398 182 N HA -0.105 4.635 4.740 0.000 0.000 0.188 182 N C -0.144 175.365 175.510 -0.002 0.000 1.122 182 N CA -0.117 52.944 53.050 0.018 0.000 0.866 182 N CB 0.283 38.783 38.487 0.021 0.000 0.970 182 N HN 0.465 nan 8.380 nan 0.000 0.462 183 D N 2.342 122.741 120.400 -0.000 0.000 2.157 183 D HA -0.222 4.418 4.640 0.000 0.000 0.191 183 D C 1.714 178.005 176.300 -0.014 0.000 1.004 183 D CA 1.480 55.475 54.000 -0.008 0.000 0.854 183 D CB -0.185 40.614 40.800 -0.001 0.000 0.936 183 D HN 0.470 nan 8.370 nan 0.000 0.446 184 E N -0.170 120.027 120.200 -0.005 0.000 2.208 184 E HA -0.045 4.305 4.350 0.000 0.000 0.193 184 E C 2.461 179.063 176.600 0.003 0.000 0.988 184 E CA 0.306 56.705 56.400 -0.003 0.000 0.828 184 E CB 0.027 29.728 29.700 0.002 0.000 0.763 184 E HN 0.414 nan 8.360 nan 0.000 0.478 185 I N 0.650 121.221 120.570 0.001 0.000 2.235 185 I HA -0.190 3.980 4.170 0.000 0.000 0.241 185 I C 2.463 178.539 176.117 -0.069 0.000 1.085 185 I CA 0.523 61.825 61.300 0.002 0.000 1.378 185 I CB -0.266 37.746 38.000 0.020 0.000 1.076 185 I HN -0.125 nan 8.210 nan 0.000 0.415 186 V N 0.934 120.768 119.914 -0.132 0.000 2.332 186 V HA -0.310 3.810 4.120 0.000 0.000 0.248 186 V C 2.133 178.106 176.094 -0.202 0.000 1.055 186 V CA 1.913 64.032 62.300 -0.303 0.000 1.038 186 V CB -0.701 30.978 31.823 -0.239 0.000 0.651 186 V HN 0.366 nan 8.190 nan 0.000 0.450 187 K N -0.212 120.141 120.400 -0.079 0.000 2.525 187 K HA 0.196 4.516 4.320 0.000 0.000 0.192 187 K C 1.335 177.940 176.600 0.009 0.000 1.029 187 K CA 0.676 56.949 56.287 -0.024 0.000 1.029 187 K CB 0.037 32.531 32.500 -0.010 0.000 0.814 187 K HN 0.478 nan 8.250 nan 0.000 0.503 188 A N -0.127 122.705 122.820 0.019 0.000 2.564 188 A HA 0.109 4.428 4.320 0.000 0.000 0.279 188 A C 1.396 179.066 177.584 0.142 0.000 1.232 188 A CA -0.175 51.920 52.037 0.098 0.000 0.950 188 A CB 0.030 19.100 19.000 0.117 0.000 1.138 188 A HN 0.042 nan 8.150 nan 0.000 0.526 189 T N 0.146 114.744 114.554 0.073 0.000 2.684 189 T HA -0.157 4.193 4.350 0.000 0.000 0.267 189 T C 2.216 176.980 174.700 0.106 0.000 1.036 189 T CA 1.880 64.028 62.100 0.081 0.000 1.148 189 T CB -0.199 68.744 68.868 0.125 0.000 0.863 189 T HN 0.446 nan 8.240 nan 0.000 0.436 190 R N 0.214 120.787 120.500 0.120 0.000 2.103 190 R HA -0.093 4.247 4.340 0.000 0.000 0.242 190 R C 2.035 178.423 176.300 0.146 0.000 1.142 190 R CA 1.578 57.749 56.100 0.118 0.000 0.960 190 R CB -1.120 29.249 30.300 0.114 0.000 0.858 190 R HN 0.600 nan 8.270 nan 0.000 0.439 191 Y N 0.153 120.490 120.300 0.061 0.000 2.163 191 Y HA -0.075 4.476 4.550 0.000 0.000 0.288 191 Y C 1.759 177.715 175.900 0.094 0.000 1.136 191 Y CA 1.667 59.807 58.100 0.068 0.000 1.147 191 Y CB -0.292 38.199 38.460 0.052 0.000 0.987 191 Y HN 0.024 nan 8.280 nan 0.000 0.509 192 L N -0.147 121.089 121.223 0.023 0.000 2.131 192 L HA -0.155 4.185 4.340 0.000 0.000 0.210 192 L C 2.686 179.577 176.870 0.036 0.000 1.092 192 L CA 1.224 56.048 54.840 -0.027 0.000 0.759 192 L CB -1.157 40.982 42.059 0.133 0.000 0.903 192 L HN 0.446 nan 8.230 nan 0.000 0.435 193 G N -0.422 108.413 108.800 0.058 0.000 2.432 193 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 193 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 193 G C 1.760 176.741 174.900 0.136 0.000 1.135 193 G CA 0.769 45.942 45.100 0.122 0.000 0.767 193 G HN 0.469 nan 8.290 nan 0.000 0.550 194 A N 0.125 122.957 122.820 0.020 0.000 1.930 194 A HA 0.156 4.476 4.320 0.000 0.000 0.217 194 A C 2.575 180.138 177.584 -0.035 0.000 1.175 194 A CA 1.562 53.601 52.037 0.004 0.000 0.627 194 A CB -0.453 18.531 19.000 -0.027 0.000 0.815 194 A HN 0.226 nan 8.150 nan 0.000 0.443 195 V N -1.195 118.628 119.914 -0.151 0.000 2.295 195 V HA -0.297 3.823 4.120 0.000 0.000 0.246 195 V C 2.351 178.473 176.094 0.046 0.000 1.049 195 V CA 2.188 64.422 62.300 -0.110 0.000 1.024 195 V CB -1.079 30.631 31.823 -0.187 0.000 0.648 195 V HN 0.724 nan 8.190 nan 0.000 0.447 196 Y N 1.625 121.952 120.300 0.045 0.000 2.128 196 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 196 Y C 2.339 178.323 175.900 0.139 0.000 1.154 196 Y CA 2.221 60.384 58.100 0.105 0.000 1.149 196 Y CB -0.692 37.924 38.460 0.261 0.000 0.976 196 Y HN 0.346 nan 8.280 nan 0.000 0.505 197 N N -0.168 118.599 118.700 0.113 0.000 2.069 197 N HA -0.226 4.514 4.740 0.000 0.000 0.191 197 N C 2.010 177.574 175.510 0.090 0.000 1.031 197 N CA 1.244 54.389 53.050 0.158 0.000 0.852 197 N CB -0.401 38.251 38.487 0.275 0.000 1.018 197 N HN 0.495 nan 8.380 nan 0.000 0.423 198 A N 1.349 124.188 122.820 0.031 0.000 1.902 198 A HA -0.154 4.166 4.320 0.000 0.000 0.217 198 A C 2.019 179.578 177.584 -0.040 0.000 1.181 198 A CA 1.254 53.282 52.037 -0.015 0.000 0.623 198 A CB -0.278 18.708 19.000 -0.023 0.000 0.818 198 A HN 0.187 nan 8.150 nan 0.000 0.443 199 E N -0.512 119.654 120.200 -0.055 0.000 2.047 199 E HA -0.157 4.193 4.350 0.000 0.000 0.191 199 E C 2.017 178.583 176.600 -0.058 0.000 0.987 199 E CA 1.100 57.475 56.400 -0.041 0.000 0.799 199 E CB -0.565 29.101 29.700 -0.057 0.000 0.752 199 E HN 0.481 nan 8.360 nan 0.000 0.449 200 L N 1.185 122.304 121.223 -0.174 0.000 2.012 200 L HA -0.129 4.211 4.340 0.000 0.000 0.210 200 L C 2.248 179.058 176.870 -0.101 0.000 1.073 200 L CA 2.100 56.855 54.840 -0.141 0.000 0.748 200 L CB -0.836 41.081 42.059 -0.236 0.000 0.891 200 L HN 0.050 nan 8.230 nan 0.000 0.431 201 A N -1.439 121.228 122.820 -0.256 0.000 1.902 201 A HA -0.316 4.004 4.320 0.000 0.000 0.217 201 A C 2.290 179.734 177.584 -0.232 0.000 1.181 201 A CA 1.862 53.554 52.037 -0.575 0.000 0.623 201 A CB -1.071 17.454 19.000 -0.793 0.000 0.818 201 A HN 0.731 nan 8.150 nan 0.000 0.443 202 H N -0.080 118.879 119.070 -0.185 0.000 2.319 202 H HA -0.109 4.447 4.556 0.000 0.000 0.299 202 H C 1.950 177.234 175.328 -0.074 0.000 1.092 202 H CA 1.983 57.966 56.048 -0.108 0.000 1.302 202 H CB -0.008 29.704 29.762 -0.083 0.000 1.373 202 H HN 0.389 nan 8.280 nan 0.000 0.497 203 E N 0.493 120.601 120.200 -0.154 0.000 2.085 203 E HA -0.152 4.198 4.350 0.000 0.000 0.194 203 E C 2.566 179.112 176.600 -0.091 0.000 0.994 203 E CA 1.258 57.570 56.400 -0.146 0.000 0.801 203 E CB -0.356 29.318 29.700 -0.043 0.000 0.743 203 E HN 0.554 nan 8.360 nan 0.000 0.453 204 L N 0.571 121.769 121.223 -0.042 0.000 2.156 204 L HA -0.159 4.181 4.340 0.000 0.000 0.208 204 L C 2.563 179.484 176.870 0.085 0.000 1.095 204 L CA 0.944 55.838 54.840 0.091 0.000 0.770 204 L CB -0.359 41.738 42.059 0.064 0.000 0.914 204 L HN 0.080 nan 8.230 nan 0.000 0.439 205 Q N -0.089 119.675 119.800 -0.061 0.000 2.172 205 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 205 Q C 2.153 178.083 176.000 -0.117 0.000 0.964 205 Q CA 0.977 56.733 55.803 -0.078 0.000 0.855 205 Q CB -0.019 28.663 28.738 -0.093 0.000 0.918 205 Q HN 0.346 nan 8.270 nan 0.000 0.444 206 K N 0.714 120.999 120.400 -0.191 0.000 2.209 206 K HA -0.078 4.242 4.320 0.000 0.000 0.204 206 K C 1.351 177.881 176.600 -0.117 0.000 1.048 206 K CA 0.732 56.907 56.287 -0.187 0.000 0.940 206 K CB 0.128 32.465 32.500 -0.271 0.000 0.729 206 K HN 0.217 nan 8.250 nan 0.000 0.451 207 L N -0.381 120.794 121.223 -0.081 0.000 2.629 207 L HA 0.150 4.490 4.340 0.000 0.000 0.230 207 L C 0.963 177.668 176.870 -0.275 0.000 1.151 207 L CA 0.269 55.045 54.840 -0.106 0.000 0.924 207 L CB 0.416 42.489 42.059 0.023 0.000 1.137 207 L HN 0.315 nan 8.230 nan 0.000 0.457 208 G N -1.105 107.570 108.800 -0.209 0.000 2.159 208 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 208 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 208 G C 0.029 174.764 174.900 -0.275 0.000 0.977 208 G CA -0.338 44.618 45.100 -0.239 0.000 0.652 208 G HN 0.317 nan 8.290 nan 0.000 0.531 209 Y N 0.716 120.993 120.300 -0.038 0.000 2.346 209 Y HA 0.478 5.028 4.550 -0.000 0.000 0.330 209 Y C 1.175 177.015 175.900 -0.100 0.000 1.178 209 Y CA -0.129 57.942 58.100 -0.048 0.000 1.331 209 Y CB 0.703 39.155 38.460 -0.014 0.000 1.253 209 Y HN 0.217 nan 8.280 nan 0.000 0.529 210 Q N 2.945 122.747 119.800 0.004 0.000 2.235 210 Q HA 0.505 4.845 4.340 0.000 0.000 0.250 210 Q C -1.148 174.786 176.000 -0.110 0.000 0.909 210 Q CA -0.553 55.205 55.803 -0.074 0.000 0.910 210 Q CB 1.112 29.780 28.738 -0.117 0.000 1.223 210 Q HN 0.571 nan 8.270 nan 0.000 0.432 211 L N 2.029 123.159 121.223 -0.154 0.000 2.330 211 L HA 0.653 4.993 4.340 0.000 0.000 0.271 211 L C -0.253 176.329 176.870 -0.481 0.000 1.013 211 L CA -0.840 53.824 54.840 -0.294 0.000 0.816 211 L CB 1.755 43.560 42.059 -0.424 0.000 1.287 211 L HN 0.482 nan 8.230 nan 0.000 0.435 212 R N 0.983 121.192 120.500 -0.484 0.000 2.670 212 R HA 0.511 4.851 4.340 0.000 0.000 0.289 212 R C -1.793 174.220 176.300 -0.478 0.000 0.965 212 R CA -0.549 55.306 56.100 -0.408 0.000 0.899 212 R CB 1.617 31.831 30.300 -0.143 0.000 1.173 212 R HN 0.450 nan 8.270 nan 0.000 0.456 213 Y N 1.041 121.392 120.300 0.085 0.000 2.420 213 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 213 Y C 0.986 176.930 175.900 0.073 0.000 1.094 213 Y CA -0.128 58.032 58.100 0.099 0.000 1.126 213 Y CB 2.251 40.755 38.460 0.074 0.000 1.217 213 Y HN 0.827 nan 8.280 nan 0.000 0.462 214 G N 1.744 110.684 108.800 0.234 0.000 3.198 214 G HA2 0.526 4.486 3.960 0.000 0.000 0.203 214 G HA3 0.526 4.486 3.960 0.000 0.000 0.203 214 G C -0.980 173.996 174.900 0.127 0.000 1.950 214 G CA -0.603 44.577 45.100 0.133 0.000 0.798 214 G HN 0.571 nan 8.290 nan 0.000 0.720 215 K N -1.578 118.884 120.400 0.104 0.000 2.556 215 K HA 0.564 4.884 4.320 0.000 0.000 0.274 215 K C -0.821 175.829 176.600 0.083 0.000 0.966 215 K CA -0.165 56.172 56.287 0.084 0.000 0.865 215 K CB 1.894 34.430 32.500 0.060 0.000 1.444 215 K HN 0.332 nan 8.250 nan 0.000 0.433 216 D N 0.085 120.529 120.400 0.073 0.000 2.983 216 D HA -0.172 4.468 4.640 0.000 0.000 0.225 216 D C 0.833 177.191 176.300 0.097 0.000 1.174 216 D CA 2.721 56.765 54.000 0.074 0.000 0.831 216 D CB -1.127 39.711 40.800 0.064 0.000 1.104 216 D HN 1.343 nan 8.370 nan 0.000 0.421 217 G N -1.710 107.162 108.800 0.120 0.000 2.175 217 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 217 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 217 G C 0.258 175.311 174.900 0.255 0.000 0.982 217 G CA 0.072 45.272 45.100 0.167 0.000 0.641 217 G HN 0.482 nan 8.290 nan 0.000 0.527 218 N N 0.522 119.339 118.700 0.195 0.000 2.453 218 N HA 0.607 5.347 4.740 0.000 0.000 0.253 218 N C 0.087 175.745 175.510 0.247 0.000 1.252 218 N CA 1.018 54.154 53.050 0.143 0.000 0.917 218 N CB 0.472 38.984 38.487 0.042 0.000 1.117 218 N HN 0.673 nan 8.380 nan 0.000 0.442 219 F N -1.671 118.306 119.950 0.045 0.000 2.715 219 F HA 0.647 5.174 4.527 -0.000 0.000 0.318 219 F C -0.950 174.800 175.800 -0.083 0.000 1.141 219 F CA -1.000 56.967 58.000 -0.055 0.000 0.950 219 F CB 1.682 40.621 39.000 -0.102 0.000 1.374 219 F HN 0.128 nan 8.300 nan 0.000 0.477 220 D N 0.620 121.033 120.400 0.020 0.000 2.583 220 D HA 0.396 5.036 4.640 0.000 0.000 0.248 220 D C -1.149 175.188 176.300 0.061 0.000 1.209 220 D CA -0.445 53.528 54.000 -0.046 0.000 0.848 220 D CB 2.993 43.743 40.800 -0.083 0.000 1.431 220 D HN 0.607 nan 8.370 nan 0.000 0.436 221 L N 1.548 122.790 121.223 0.031 0.000 2.499 221 L HA 0.134 4.474 4.340 0.000 0.000 0.273 221 L C 1.764 178.618 176.870 -0.028 0.000 1.195 221 L CA -0.174 54.672 54.840 0.010 0.000 0.882 221 L CB 0.623 42.699 42.059 0.028 0.000 1.133 221 L HN 0.568 nan 8.230 nan 0.000 0.483 222 A N 2.465 125.205 122.820 -0.135 0.000 1.940 222 A HA -0.205 4.115 4.320 0.000 0.000 0.219 222 A C 1.617 179.159 177.584 -0.070 0.000 1.176 222 A CA 1.763 53.712 52.037 -0.148 0.000 0.631 222 A CB -0.759 18.124 19.000 -0.196 0.000 0.814 222 A HN 0.954 nan 8.150 nan 0.000 0.446 223 H N -1.664 117.405 119.070 -0.002 0.000 2.538 223 H HA 0.561 5.117 4.556 0.000 0.000 0.286 223 H C -0.205 175.087 175.328 -0.060 0.000 1.035 223 H CA -1.222 54.813 56.048 -0.021 0.000 1.169 223 H CB -1.087 28.670 29.762 -0.007 0.000 1.417 223 H HN 0.372 nan 8.280 nan 0.000 0.567 224 I N 2.414 123.060 120.570 0.127 0.000 2.389 224 I HA 0.199 4.369 4.170 0.000 0.000 0.288 224 I C -0.472 175.650 176.117 0.009 0.000 0.999 224 I CA -1.099 60.210 61.300 0.015 0.000 1.129 224 I CB 1.568 39.560 38.000 -0.013 0.000 1.288 224 I HN 0.168 nan 8.210 nan 0.000 0.444 225 D N 5.128 125.528 120.400 0.001 0.000 2.529 225 D HA 0.310 4.950 4.640 0.000 0.000 0.273 225 D C 1.056 177.358 176.300 0.005 0.000 1.197 225 D CA -0.668 53.334 54.000 0.003 0.000 1.070 225 D CB 0.878 41.680 40.800 0.003 0.000 1.134 225 D HN 0.136 nan 8.370 nan 0.000 0.590 226 R N -0.779 119.724 120.500 0.005 0.000 2.091 226 R HA -0.116 4.224 4.340 0.000 0.000 0.238 226 R C 1.961 178.266 176.300 0.009 0.000 1.136 226 R CA 1.462 57.566 56.100 0.007 0.000 0.959 226 R CB -0.512 29.792 30.300 0.008 0.000 0.856 226 R HN 0.593 nan 8.270 nan 0.000 0.437 227 Q N 0.527 120.330 119.800 0.005 0.000 2.084 227 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 227 Q C 2.087 178.089 176.000 0.004 0.000 0.978 227 Q CA 1.429 57.232 55.803 -0.001 0.000 0.844 227 Q CB -0.397 28.337 28.738 -0.007 0.000 0.898 227 Q HN 0.494 nan 8.270 nan 0.000 0.426 228 Q N 0.237 120.048 119.800 0.017 0.000 2.084 228 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 228 Q C 2.258 178.342 176.000 0.139 0.000 0.978 228 Q CA 1.021 56.859 55.803 0.058 0.000 0.844 228 Q CB -0.148 28.610 28.738 0.035 0.000 0.898 228 Q HN 0.349 nan 8.270 nan 0.000 0.426 229 I N 0.570 121.191 120.570 0.085 0.000 2.226 229 I HA -0.263 3.907 4.170 0.000 0.000 0.245 229 I C 2.091 178.259 176.117 0.085 0.000 1.100 229 I CA 1.188 62.541 61.300 0.088 0.000 1.374 229 I CB -0.123 37.891 38.000 0.024 0.000 1.057 229 I HN 0.230 nan 8.210 nan 0.000 0.413 230 E N 0.587 120.811 120.200 0.039 0.000 2.110 230 E HA -0.176 4.174 4.350 0.000 0.000 0.193 230 E C 2.220 178.812 176.600 -0.013 0.000 0.988 230 E CA 1.141 57.549 56.400 0.014 0.000 0.804 230 E CB -0.267 29.434 29.700 0.001 0.000 0.745 230 E HN 0.561 nan 8.360 nan 0.000 0.458 231 G N -0.713 108.056 108.800 -0.052 0.000 2.498 231 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 231 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 231 G C 0.864 175.561 174.900 -0.339 0.000 1.119 231 G CA 0.315 45.293 45.100 -0.203 0.000 0.766 231 G HN 0.189 nan 8.290 nan 0.000 0.552 232 F N 0.396 120.322 119.950 -0.040 0.000 2.683 232 F HA 0.311 4.838 4.527 -0.000 0.000 0.306 232 F C 0.838 176.596 175.800 -0.070 0.000 1.102 232 F CA -0.304 57.656 58.000 -0.067 0.000 1.244 232 F CB 1.136 40.066 39.000 -0.117 0.000 1.029 232 F HN -0.090 nan 8.300 nan 0.000 0.545 233 S N 0.182 115.930 115.700 0.080 0.000 2.256 233 S HA 0.166 4.636 4.470 0.000 0.000 0.210 233 S C 1.133 175.740 174.600 0.011 0.000 1.329 233 S CA -0.532 57.689 58.200 0.035 0.000 1.267 233 S CB 0.195 63.408 63.200 0.021 0.000 1.086 233 S HN 0.237 nan 8.310 nan 0.000 0.468 234 K N 1.431 121.840 120.400 0.014 0.000 2.057 234 K HA -0.013 4.307 4.320 0.000 0.000 0.207 234 K C 2.010 178.606 176.600 -0.007 0.000 1.049 234 K CA 0.864 57.153 56.287 0.004 0.000 0.931 234 K CB -0.013 32.496 32.500 0.014 0.000 0.714 234 K HN 0.172 nan 8.250 nan 0.000 0.440 235 R N 0.503 120.994 120.500 -0.014 0.000 2.105 235 R HA -0.077 4.263 4.340 0.000 0.000 0.239 235 R C 2.269 178.541 176.300 -0.047 0.000 1.135 235 R CA 1.439 57.517 56.100 -0.038 0.000 0.967 235 R CB -0.983 29.286 30.300 -0.051 0.000 0.861 235 R HN 0.257 nan 8.270 nan 0.000 0.442 236 T N 0.927 115.461 114.554 -0.033 0.000 2.746 236 T HA -0.137 4.213 4.350 0.000 0.000 0.267 236 T C 1.709 176.398 174.700 -0.019 0.000 1.039 236 T CA 1.235 63.319 62.100 -0.026 0.000 1.142 236 T CB -0.061 68.801 68.868 -0.009 0.000 0.866 236 T HN 0.378 nan 8.240 nan 0.000 0.444 237 E N 0.668 120.862 120.200 -0.010 0.000 2.077 237 E HA -0.168 4.182 4.350 0.000 0.000 0.193 237 E C 2.447 179.045 176.600 -0.003 0.000 0.989 237 E CA 1.009 57.409 56.400 -0.001 0.000 0.800 237 E CB -0.026 29.674 29.700 -0.000 0.000 0.746 237 E HN 0.575 nan 8.360 nan 0.000 0.452 238 Q N -0.011 119.782 119.800 -0.013 0.000 2.119 238 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 238 Q C 2.210 178.195 176.000 -0.025 0.000 0.972 238 Q CA 1.044 56.846 55.803 -0.002 0.000 0.847 238 Q CB -0.020 28.708 28.738 -0.017 0.000 0.903 238 Q HN 0.338 nan 8.270 nan 0.000 0.433 239 I N 0.537 121.046 120.570 -0.102 0.000 2.252 239 I HA -0.256 3.914 4.170 0.000 0.000 0.245 239 I C 2.413 178.360 176.117 -0.283 0.000 1.102 239 I CA 0.909 62.064 61.300 -0.242 0.000 1.385 239 I CB -0.356 37.496 38.000 -0.247 0.000 1.064 239 I HN 0.152 nan 8.210 nan 0.000 0.414 240 A N 0.079 122.846 122.820 -0.090 0.000 1.908 240 A HA -0.283 4.037 4.320 0.000 0.000 0.218 240 A C 2.338 179.955 177.584 0.056 0.000 1.181 240 A CA 1.974 54.030 52.037 0.033 0.000 0.627 240 A CB -0.673 18.366 19.000 0.066 0.000 0.818 240 A HN 0.473 nan 8.150 nan 0.000 0.445 241 E N -1.246 118.980 120.200 0.043 0.000 2.110 241 E HA -0.207 4.143 4.350 0.000 0.000 0.193 241 E C 1.897 178.541 176.600 0.074 0.000 0.988 241 E CA 0.993 57.427 56.400 0.057 0.000 0.804 241 E CB -0.251 29.480 29.700 0.052 0.000 0.745 241 E HN 0.828 nan 8.360 nan 0.000 0.458 242 W N 0.616 121.842 121.300 -0.123 0.000 2.335 242 W HA -0.276 4.384 4.660 -0.000 0.000 0.311 242 W C 1.656 178.156 176.519 -0.032 0.000 1.213 242 W CA 1.394 58.666 57.345 -0.121 0.000 1.274 242 W CB -0.505 28.827 29.460 -0.214 0.000 1.148 242 W HN 0.202 nan 8.180 nan 0.000 0.498 243 Y N 0.674 121.105 120.300 0.218 0.000 2.165 243 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 243 Y C 2.809 178.719 175.900 0.016 0.000 1.155 243 Y CA 1.695 59.860 58.100 0.109 0.000 1.164 243 Y CB -1.726 36.794 38.460 0.099 0.000 0.978 243 Y HN -0.021 nan 8.280 nan 0.000 0.513 244 A N 0.090 123.008 122.820 0.164 0.000 1.877 244 A HA -0.112 4.208 4.320 0.000 0.000 0.216 244 A C 2.528 180.108 177.584 -0.007 0.000 1.186 244 A CA 2.032 54.110 52.037 0.068 0.000 0.620 244 A CB -1.248 17.782 19.000 0.051 0.000 0.822 244 A HN 0.386 nan 8.150 nan 0.000 0.443 245 A N -0.595 122.182 122.820 -0.071 0.000 1.933 245 A HA -0.137 4.183 4.320 0.000 0.000 0.218 245 A C 2.113 179.590 177.584 -0.179 0.000 1.175 245 A CA 1.322 53.262 52.037 -0.161 0.000 0.628 245 A CB -0.373 18.457 19.000 -0.283 0.000 0.814 245 A HN 0.453 nan 8.150 nan 0.000 0.444 246 R N -1.203 119.195 120.500 -0.170 0.000 2.310 246 R HA 0.125 4.465 4.340 0.000 0.000 0.202 246 R C 1.304 177.586 176.300 -0.031 0.000 0.933 246 R CA 0.629 56.660 56.100 -0.115 0.000 1.054 246 R CB -0.288 29.966 30.300 -0.078 0.000 0.985 246 R HN 0.704 nan 8.270 nan 0.000 0.489 247 G N 1.448 110.238 108.800 -0.016 0.000 2.186 247 G HA2 -0.279 3.681 3.960 0.000 0.000 0.266 247 G HA3 -0.279 3.681 3.960 0.000 0.000 0.266 247 G C 0.106 175.014 174.900 0.013 0.000 0.982 247 G CA 0.117 45.216 45.100 -0.001 0.000 0.670 247 G HN 0.122 nan 8.290 nan 0.000 0.533 248 L N 0.653 121.900 121.223 0.040 0.000 2.452 248 L HA 0.482 4.822 4.340 0.000 0.000 0.267 248 L C 0.515 177.369 176.870 -0.026 0.000 1.188 248 L CA -0.516 54.332 54.840 0.014 0.000 0.821 248 L CB 0.905 42.996 42.059 0.054 0.000 1.102 248 L HN 0.199 nan 8.230 nan 0.000 0.470 249 D N 3.469 123.816 120.400 -0.088 0.000 2.317 249 D HA 0.232 4.872 4.640 0.000 0.000 0.234 249 D C -1.652 174.516 176.300 -0.221 0.000 1.112 249 D CA -1.950 51.990 54.000 -0.100 0.000 0.840 249 D CB 1.510 42.269 40.800 -0.069 0.000 1.078 249 D HN 0.237 nan 8.370 nan 0.000 0.486 250 P HA -0.126 nan 4.420 nan 0.000 0.219 250 P C 0.633 177.820 177.300 -0.189 0.000 1.146 250 P CA 0.762 63.688 63.100 -0.290 0.000 0.808 250 P CB 0.471 32.176 31.700 0.007 0.000 0.779 251 N N -0.152 118.484 118.700 -0.108 0.000 2.446 251 N HA -0.016 4.724 4.740 0.000 0.000 0.179 251 N C 0.351 175.819 175.510 -0.070 0.000 1.054 251 N CA 0.822 53.834 53.050 -0.064 0.000 0.905 251 N CB 0.087 38.554 38.487 -0.033 0.000 0.973 251 N HN 0.238 nan 8.380 nan 0.000 0.448 252 S N -0.144 115.495 115.700 -0.101 0.000 2.356 252 S HA 0.419 4.889 4.470 0.000 0.000 0.171 252 S C -0.514 174.022 174.600 -0.108 0.000 1.399 252 S CA -0.852 57.299 58.200 -0.080 0.000 1.225 252 S CB 0.124 63.294 63.200 -0.050 0.000 1.271 252 S HN -0.050 nan 8.310 nan 0.000 0.427 253 V N 0.163 120.001 119.914 -0.126 0.000 2.769 253 V HA 0.918 5.038 4.120 0.000 0.000 0.312 253 V C 0.527 176.591 176.094 -0.049 0.000 1.061 253 V CA -0.648 61.578 62.300 -0.124 0.000 0.931 253 V CB 1.175 32.843 31.823 -0.258 0.000 1.010 253 V HN 0.866 nan 8.190 nan 0.000 0.433 254 S N 2.807 118.497 115.700 -0.017 0.000 2.608 254 S HA 0.269 4.739 4.470 0.000 0.000 0.261 254 S C 0.992 175.604 174.600 0.020 0.000 1.314 254 S CA 0.279 58.483 58.200 0.006 0.000 0.992 254 S CB 0.913 64.122 63.200 0.015 0.000 0.935 254 S HN 1.095 nan 8.310 nan 0.000 0.564 255 L N 0.763 121.998 121.223 0.020 0.000 2.083 255 L HA -0.038 4.302 4.340 0.000 0.000 0.209 255 L C 2.747 179.633 176.870 0.026 0.000 1.083 255 L CA 2.065 56.917 54.840 0.020 0.000 0.752 255 L CB -0.570 41.498 42.059 0.015 0.000 0.899 255 L HN 1.003 nan 8.230 nan 0.000 0.433 256 E N -1.004 119.213 120.200 0.029 0.000 2.106 256 E HA -0.249 4.101 4.350 0.000 0.000 0.192 256 E C 2.066 178.700 176.600 0.057 0.000 0.984 256 E CA 1.230 57.650 56.400 0.034 0.000 0.806 256 E CB 0.021 29.741 29.700 0.034 0.000 0.750 256 E HN 0.660 nan 8.360 nan 0.000 0.458 257 Q N -0.201 119.646 119.800 0.079 0.000 2.245 257 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 257 Q C 1.991 178.111 176.000 0.201 0.000 0.955 257 Q CA 0.555 56.443 55.803 0.142 0.000 0.870 257 Q CB 0.145 28.963 28.738 0.134 0.000 0.945 257 Q HN 0.150 nan 8.270 nan 0.000 0.461 258 K N 0.975 121.463 120.400 0.147 0.000 2.057 258 K HA -0.160 4.160 4.320 0.000 0.000 0.206 258 K C 2.165 178.797 176.600 0.054 0.000 1.050 258 K CA 1.045 57.431 56.287 0.166 0.000 0.935 258 K CB -0.034 32.526 32.500 0.100 0.000 0.715 258 K HN 0.194 nan 8.250 nan 0.000 0.439 259 Q N 0.856 120.663 119.800 0.012 0.000 2.119 259 Q HA -0.118 4.223 4.340 0.000 0.000 0.201 259 Q C 1.923 177.870 176.000 -0.088 0.000 0.972 259 Q CA 1.343 57.119 55.803 -0.044 0.000 0.847 259 Q CB -0.020 28.696 28.738 -0.036 0.000 0.903 259 Q HN 0.240 nan 8.270 nan 0.000 0.433 260 A N 1.295 124.085 122.820 -0.050 0.000 1.858 260 A HA -0.078 4.242 4.320 0.000 0.000 0.216 260 A C 2.385 179.758 177.584 -0.351 0.000 1.190 260 A CA 1.885 53.865 52.037 -0.095 0.000 0.617 260 A CB -1.062 17.977 19.000 0.064 0.000 0.827 260 A HN 0.562 nan 8.150 nan 0.000 0.443 261 A N -0.566 122.069 122.820 -0.310 0.000 1.940 261 A HA -0.183 4.137 4.320 0.000 0.000 0.219 261 A C 2.148 179.352 177.584 -0.633 0.000 1.176 261 A CA 2.043 53.663 52.037 -0.695 0.000 0.631 261 A CB -0.436 18.314 19.000 -0.417 0.000 0.814 261 A HN 0.553 nan 8.150 nan 0.000 0.446 262 K N -0.534 119.652 120.400 -0.357 0.000 2.001 262 K HA -0.070 4.250 4.320 0.000 0.000 0.208 262 K C 1.870 178.291 176.600 -0.298 0.000 1.048 262 K CA 1.662 57.786 56.287 -0.271 0.000 0.932 262 K CB -0.227 32.177 32.500 -0.160 0.000 0.715 262 K HN 0.257 nan 8.250 nan 0.000 0.437 263 V N 1.458 121.201 119.914 -0.285 0.000 2.407 263 V HA -0.170 3.950 4.120 0.000 0.000 0.245 263 V C 2.074 177.975 176.094 -0.320 0.000 1.041 263 V CA 1.343 63.498 62.300 -0.240 0.000 1.040 263 V CB -0.228 31.496 31.823 -0.165 0.000 0.671 263 V HN 0.292 nan 8.190 nan 0.000 0.455 264 L N 0.669 121.579 121.223 -0.522 0.000 2.492 264 L HA 0.018 4.358 4.340 0.000 0.000 0.223 264 L C 2.322 178.689 176.870 -0.839 0.000 1.132 264 L CA 1.054 55.510 54.840 -0.639 0.000 0.850 264 L CB -0.435 41.206 42.059 -0.697 0.000 0.966 264 L HN 0.471 nan 8.230 nan 0.000 0.454 265 S N -0.873 114.317 115.700 -0.850 0.000 2.562 265 S HA 0.018 4.488 4.470 0.000 0.000 0.221 265 S C 1.013 175.495 174.600 -0.197 0.000 0.975 265 S CA -0.321 57.610 58.200 -0.448 0.000 0.918 265 S CB -0.141 62.845 63.200 -0.357 0.000 0.772 265 S HN 0.212 nan 8.310 nan 0.000 0.531 266 R N 2.095 122.472 120.500 -0.206 0.000 2.421 266 R HA 0.560 4.900 4.340 0.000 0.000 0.305 266 R C 0.136 176.399 176.300 -0.063 0.000 1.039 266 R CA 0.594 56.625 56.100 -0.115 0.000 1.003 266 R CB 0.452 30.684 30.300 -0.113 0.000 0.959 266 R HN 0.464 nan 8.270 nan 0.000 0.427 267 A N 3.098 125.899 122.820 -0.031 0.000 2.306 267 A HA 0.435 4.755 4.320 0.000 0.000 0.330 267 A C -0.666 176.912 177.584 -0.009 0.000 1.146 267 A CA -0.665 51.367 52.037 -0.008 0.000 0.827 267 A CB 0.928 19.932 19.000 0.007 0.000 1.178 267 A HN 0.479 nan 8.150 nan 0.000 0.490 268 K N 1.091 121.488 120.400 -0.004 0.000 2.258 268 K HA 0.417 4.737 4.320 0.000 0.000 0.284 268 K C -0.292 176.311 176.600 0.004 0.000 1.051 268 K CA 0.167 56.452 56.287 -0.002 0.000 0.923 268 K CB 0.465 32.963 32.500 -0.003 0.000 1.046 268 K HN 0.586 nan 8.250 nan 0.000 0.474 269 K N 0.832 121.236 120.400 0.007 0.000 2.416 269 K HA 0.523 4.843 4.320 0.000 0.000 0.244 269 K C -0.963 175.644 176.600 0.011 0.000 1.044 269 K CA -0.586 55.709 56.287 0.013 0.000 0.972 269 K CB 1.578 34.091 32.500 0.022 0.000 1.286 269 K HN 0.584 nan 8.250 nan 0.000 0.500 270 T N -0.284 114.277 114.554 0.012 0.000 3.011 270 T HA 0.297 4.647 4.350 0.000 0.000 0.303 270 T C -1.235 173.469 174.700 0.007 0.000 0.997 270 T CA -0.768 61.337 62.100 0.008 0.000 1.007 270 T CB 0.386 69.256 68.868 0.004 0.000 1.017 270 T HN 0.545 nan 8.240 nan 0.000 0.443 271 S N 2.894 118.599 115.700 0.007 0.000 3.332 271 S HA 0.133 4.603 4.470 0.000 0.000 0.395 271 S C 0.321 174.918 174.600 -0.005 0.000 1.180 271 S CA -0.380 57.823 58.200 0.005 0.000 0.985 271 S CB -0.051 63.151 63.200 0.004 0.000 0.694 271 S HN 0.817 nan 8.310 nan 0.000 0.502 272 V N 2.615 122.522 119.914 -0.012 0.000 2.960 272 V HA 0.332 4.452 4.120 0.000 0.000 0.315 272 V C -0.191 175.874 176.094 -0.049 0.000 1.087 272 V CA -1.130 61.153 62.300 -0.029 0.000 0.982 272 V CB 2.013 33.816 31.823 -0.033 0.000 1.039 272 V HN 0.919 nan 8.190 nan 0.000 0.437 273 D N 3.490 123.856 120.400 -0.057 0.000 2.426 273 D HA 0.038 4.678 4.640 0.000 0.000 0.261 273 D C 1.180 177.414 176.300 -0.109 0.000 1.245 273 D CA 0.522 54.481 54.000 -0.070 0.000 0.917 273 D CB 0.677 41.439 40.800 -0.064 0.000 1.123 273 D HN 0.510 nan 8.370 nan 0.000 0.508 274 R N 2.794 123.230 120.500 -0.106 0.000 2.193 274 R HA -0.058 4.282 4.340 0.000 0.000 0.213 274 R C 1.728 177.915 176.300 -0.189 0.000 1.055 274 R CA 0.486 56.495 56.100 -0.152 0.000 0.995 274 R CB 0.263 30.502 30.300 -0.103 0.000 0.893 274 R HN 0.579 nan 8.270 nan 0.000 0.459 275 E N 0.380 120.499 120.200 -0.136 0.000 2.158 275 E HA -0.055 4.295 4.350 0.000 0.000 0.191 275 E C 1.689 178.203 176.600 -0.144 0.000 0.982 275 E CA 0.633 56.958 56.400 -0.126 0.000 0.823 275 E CB 0.168 29.820 29.700 -0.081 0.000 0.766 275 E HN 0.293 nan 8.360 nan 0.000 0.468 276 A N 0.848 123.585 122.820 -0.138 0.000 2.014 276 A HA -0.103 4.217 4.320 0.000 0.000 0.218 276 A C 2.000 179.465 177.584 -0.198 0.000 1.163 276 A CA 0.540 52.499 52.037 -0.130 0.000 0.652 276 A CB -0.282 18.661 19.000 -0.095 0.000 0.808 276 A HN 0.270 nan 8.150 nan 0.000 0.449 277 L N -0.310 120.730 121.223 -0.306 0.000 2.027 277 L HA -0.070 4.270 4.340 0.000 0.000 0.206 277 L C 2.403 178.784 176.870 -0.815 0.000 1.074 277 L CA 1.681 56.198 54.840 -0.539 0.000 0.745 277 L CB -0.638 41.049 42.059 -0.620 0.000 0.898 277 L HN 0.273 nan 8.230 nan 0.000 0.433 278 R N -0.380 119.708 120.500 -0.687 0.000 2.096 278 R HA -0.177 4.163 4.340 0.000 0.000 0.240 278 R C 2.103 178.336 176.300 -0.112 0.000 1.139 278 R CA 1.586 57.444 56.100 -0.404 0.000 0.952 278 R CB -0.802 29.389 30.300 -0.182 0.000 0.854 278 R HN 0.530 nan 8.270 nan 0.000 0.436 279 A N 0.669 123.423 122.820 -0.111 0.000 1.978 279 A HA -0.202 4.118 4.320 0.000 0.000 0.220 279 A C 2.052 179.654 177.584 0.029 0.000 1.170 279 A CA 1.620 53.644 52.037 -0.021 0.000 0.636 279 A CB -0.417 18.561 19.000 -0.037 0.000 0.810 279 A HN 0.470 nan 8.150 nan 0.000 0.448 280 E N -1.284 118.905 120.200 -0.019 0.000 2.072 280 E HA -0.186 4.164 4.350 0.000 0.000 0.190 280 E C 1.751 178.508 176.600 0.261 0.000 0.982 280 E CA 0.948 57.386 56.400 0.064 0.000 0.803 280 E CB -0.191 29.512 29.700 0.004 0.000 0.755 280 E HN 0.759 nan 8.360 nan 0.000 0.453 281 W N 1.566 122.958 121.300 0.153 0.000 2.335 281 W HA -0.185 4.475 4.660 0.000 0.000 0.311 281 W C 2.283 178.975 176.519 0.287 0.000 1.213 281 W CA 0.958 58.473 57.345 0.283 0.000 1.274 281 W CB -1.099 28.456 29.460 0.159 0.000 1.148 281 W HN 0.274 nan 8.180 nan 0.000 0.498 282 Q N -0.430 119.612 119.800 0.402 0.000 2.084 282 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 282 Q C 2.441 178.590 176.000 0.248 0.000 0.978 282 Q CA 1.976 57.953 55.803 0.290 0.000 0.844 282 Q CB -0.699 28.145 28.738 0.176 0.000 0.898 282 Q HN 0.187 nan 8.270 nan 0.000 0.426 283 A N 0.377 123.312 122.820 0.192 0.000 1.933 283 A HA -0.185 4.135 4.320 0.000 0.000 0.218 283 A C 2.202 179.867 177.584 0.134 0.000 1.175 283 A CA 1.856 53.973 52.037 0.133 0.000 0.628 283 A CB -0.778 18.276 19.000 0.089 0.000 0.814 283 A HN 0.310 nan 8.150 nan 0.000 0.444 284 T N 0.082 114.746 114.554 0.184 0.000 2.737 284 T HA 0.043 4.393 4.350 0.000 0.000 0.265 284 T C 2.272 177.055 174.700 0.139 0.000 1.038 284 T CA 1.447 63.599 62.100 0.086 0.000 1.144 284 T CB -0.432 68.423 68.868 -0.021 0.000 0.866 284 T HN 0.588 nan 8.240 nan 0.000 0.434 285 A N 1.719 124.781 122.820 0.403 0.000 1.908 285 A HA -0.132 4.188 4.320 0.000 0.000 0.218 285 A C 2.277 179.963 177.584 0.170 0.000 1.181 285 A CA 1.508 53.779 52.037 0.390 0.000 0.627 285 A CB -0.470 18.839 19.000 0.515 0.000 0.818 285 A HN 0.283 nan 8.150 nan 0.000 0.445 286 K N -0.457 120.037 120.400 0.156 0.000 2.057 286 K HA -0.169 4.151 4.320 0.000 0.000 0.207 286 K C 2.059 178.687 176.600 0.046 0.000 1.049 286 K CA 1.545 57.884 56.287 0.087 0.000 0.931 286 K CB -0.197 32.356 32.500 0.088 0.000 0.714 286 K HN 0.634 nan 8.250 nan 0.000 0.440 287 E N 0.681 120.907 120.200 0.042 0.000 2.150 287 E HA -0.142 4.208 4.350 0.000 0.000 0.193 287 E C 1.777 178.372 176.600 -0.007 0.000 0.985 287 E CA 0.709 57.115 56.400 0.010 0.000 0.814 287 E CB 0.065 29.763 29.700 -0.003 0.000 0.752 287 E HN 0.298 nan 8.360 nan 0.000 0.466 288 L N -0.353 120.866 121.223 -0.006 0.000 2.599 288 L HA 0.118 4.458 4.340 0.000 0.000 0.230 288 L C 1.350 178.210 176.870 -0.017 0.000 1.141 288 L CA 0.443 55.272 54.840 -0.018 0.000 0.877 288 L CB 0.001 42.050 42.059 -0.017 0.000 1.009 288 L HN 0.281 nan 8.230 nan 0.000 0.447 289 G N 1.033 109.823 108.800 -0.016 0.000 2.160 289 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 289 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 289 G C 0.276 175.128 174.900 -0.079 0.000 1.008 289 G CA -0.149 44.931 45.100 -0.033 0.000 0.724 289 G HN 0.329 nan 8.290 nan 0.000 0.514 290 I N 0.740 121.238 120.570 -0.120 0.000 2.618 290 I HA 0.173 4.343 4.170 0.000 0.000 0.284 290 I C 0.185 176.083 176.117 -0.366 0.000 1.146 290 I CA -0.020 61.100 61.300 -0.300 0.000 1.425 290 I CB 0.735 38.450 38.000 -0.476 0.000 1.383 290 I HN 0.042 nan 8.210 nan 0.000 0.562 291 D N 6.540 126.718 120.400 -0.371 0.000 2.392 291 D HA 0.249 4.889 4.640 0.000 0.000 0.228 291 D C -0.375 175.662 176.300 -0.437 0.000 1.074 291 D CA -0.337 53.487 54.000 -0.293 0.000 0.838 291 D CB 0.509 41.207 40.800 -0.170 0.000 1.067 291 D HN 0.208 nan 8.370 nan 0.000 0.511 292 F N 3.249 123.117 119.950 -0.136 0.000 2.783 292 F HA 0.144 4.671 4.527 -0.000 0.000 0.338 292 F C 1.354 177.063 175.800 -0.151 0.000 1.178 292 F CA -0.138 57.769 58.000 -0.155 0.000 1.343 292 F CB -0.515 38.443 39.000 -0.070 0.000 1.496 292 F HN 0.393 nan 8.300 nan 0.000 0.583 293 S N 0.000 115.592 115.700 -0.180 0.000 2.498 293 S HA 0.000 4.470 4.470 0.000 0.000 0.327 293 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 293 S CB 0.000 63.241 63.200 0.069 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517