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 3ngb_1_L DATA FIRST_RESID 3 DATA SEQUENCE VLTQSPGTLS LSPGETAIIS cRTSQYGSXX LAWYQQRPGQ APRLVIYSGS DATA SEQUENCE TRAAGIPDRF SGSRWGPDYN LTISNLESGD FGVYYcQQYX XXXEFFGQGT DATA SEQUENCE KVQVDIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGEC 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.042 176.094 -0.087 0.000 1.182 3 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 3 V CB 0.000 31.674 31.823 -0.247 0.000 1.184 4 L N 3.421 124.599 121.223 -0.076 0.000 2.363 4 L HA 0.563 4.902 4.340 -0.000 0.000 0.286 4 L C -0.006 176.871 176.870 0.012 0.000 1.106 4 L CA 0.477 55.294 54.840 -0.038 0.000 0.859 4 L CB 0.952 42.990 42.059 -0.035 0.000 1.223 4 L HN 0.272 nan 8.230 nan 0.000 0.446 5 T N 3.417 117.985 114.554 0.022 0.000 2.753 5 T HA 0.228 4.577 4.350 -0.000 0.000 0.297 5 T C -0.159 174.588 174.700 0.079 0.000 0.981 5 T CA -0.273 61.858 62.100 0.052 0.000 0.956 5 T CB 1.116 70.012 68.868 0.046 0.000 0.936 5 T HN 0.491 nan 8.240 nan 0.000 0.463 6 Q N 2.578 122.439 119.800 0.101 0.000 2.226 6 Q HA 0.670 5.010 4.340 -0.000 0.000 0.256 6 Q C -0.785 175.293 176.000 0.131 0.000 0.962 6 Q CA -0.601 55.287 55.803 0.142 0.000 0.887 6 Q CB 0.965 29.808 28.738 0.174 0.000 1.282 6 Q HN 0.796 nan 8.270 nan 0.000 0.449 7 S N 1.920 117.705 115.700 0.142 0.000 2.565 7 S HA 0.565 5.035 4.470 -0.000 0.000 0.274 7 S C -2.976 171.680 174.600 0.092 0.000 1.144 7 S CA -1.171 57.091 58.200 0.104 0.000 0.849 7 S CB 1.357 64.607 63.200 0.083 0.000 1.103 7 S HN 0.483 nan 8.310 nan 0.000 0.455 8 P HA 0.391 nan 4.420 nan 0.000 0.279 8 P C 1.108 178.449 177.300 0.068 0.000 1.282 8 P CA -0.248 62.885 63.100 0.056 0.000 0.788 8 P CB 0.139 31.859 31.700 0.033 0.000 1.139 9 G N -1.090 107.747 108.800 0.061 0.000 2.408 9 G HA2 0.007 3.967 3.960 -0.000 0.000 0.215 9 G HA3 0.007 3.967 3.960 -0.000 0.000 0.215 9 G C -0.051 174.886 174.900 0.063 0.000 1.156 9 G CA 0.807 45.947 45.100 0.068 0.000 0.793 9 G HN 0.516 nan 8.290 nan 0.000 0.535 10 T N -0.364 114.219 114.554 0.050 0.000 2.906 10 T HA 0.584 4.934 4.350 -0.000 0.000 0.295 10 T C -1.735 172.989 174.700 0.040 0.000 1.061 10 T CA -0.397 61.733 62.100 0.050 0.000 1.000 10 T CB 2.592 71.482 68.868 0.037 0.000 1.103 10 T HN -0.007 nan 8.240 nan 0.000 0.486 11 L N 2.352 123.610 121.223 0.058 0.000 2.518 11 L HA 0.506 4.846 4.340 -0.000 0.000 0.262 11 L C -0.729 176.194 176.870 0.088 0.000 0.982 11 L CA -0.195 54.676 54.840 0.051 0.000 0.873 11 L CB 1.593 43.675 42.059 0.039 0.000 1.198 11 L HN 0.641 nan 8.230 nan 0.000 0.427 12 S N 5.718 121.455 115.700 0.062 0.000 2.410 12 S HA 0.793 5.262 4.470 -0.000 0.000 0.304 12 S C -0.329 174.346 174.600 0.126 0.000 1.095 12 S CA -0.363 57.900 58.200 0.104 0.000 1.089 12 S CB 0.387 63.619 63.200 0.055 0.000 0.968 12 S HN 0.463 nan 8.310 nan 0.000 0.480 13 L N 1.485 122.834 121.223 0.209 0.000 2.341 13 L HA 0.601 4.941 4.340 -0.000 0.000 0.254 13 L C -0.292 176.743 176.870 0.274 0.000 1.040 13 L CA -0.860 54.101 54.840 0.202 0.000 0.837 13 L CB 2.212 44.358 42.059 0.146 0.000 1.425 13 L HN 0.415 nan 8.230 nan 0.000 0.414 14 S N 0.087 115.916 115.700 0.215 0.000 2.509 14 S HA 0.451 4.920 4.470 -0.000 0.000 0.297 14 S C -2.590 172.154 174.600 0.241 0.000 1.118 14 S CA -1.225 57.101 58.200 0.209 0.000 1.074 14 S CB 1.570 64.850 63.200 0.134 0.000 1.038 14 S HN 0.308 nan 8.310 nan 0.000 0.498 15 P HA 0.184 nan 4.420 nan 0.000 0.252 15 P C 0.828 178.192 177.300 0.107 0.000 1.183 15 P CA 0.880 64.127 63.100 0.245 0.000 0.973 15 P CB -0.259 31.572 31.700 0.218 0.000 0.990 16 G N 2.412 111.242 108.800 0.051 0.000 3.110 16 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.205 16 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.205 16 G C 0.142 175.031 174.900 -0.018 0.000 1.019 16 G CA -0.420 44.685 45.100 0.010 0.000 0.826 16 G HN 0.455 nan 8.290 nan 0.000 0.481 17 E N 0.808 121.003 120.200 -0.008 0.000 2.620 17 E HA 0.499 4.848 4.350 -0.000 0.000 0.255 17 E C 0.247 176.796 176.600 -0.085 0.000 1.346 17 E CA 0.382 56.764 56.400 -0.030 0.000 1.013 17 E CB 0.447 30.147 29.700 -0.000 0.000 1.131 17 E HN 0.335 nan 8.360 nan 0.000 0.608 18 T N -2.114 112.383 114.554 -0.095 0.000 2.792 18 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 18 T C -0.486 174.125 174.700 -0.149 0.000 0.990 18 T CA -1.047 60.967 62.100 -0.143 0.000 0.960 18 T CB 1.425 70.214 68.868 -0.131 0.000 0.939 18 T HN 0.491 nan 8.240 nan 0.000 0.439 19 A N 4.095 126.790 122.820 -0.209 0.000 2.309 19 A HA 0.771 5.091 4.320 -0.000 0.000 0.298 19 A C -0.044 177.404 177.584 -0.226 0.000 1.165 19 A CA -0.973 50.939 52.037 -0.208 0.000 0.821 19 A CB 0.121 18.961 19.000 -0.268 0.000 1.102 19 A HN 0.949 nan 8.150 nan 0.000 0.500 20 I N 3.548 124.013 120.570 -0.175 0.000 2.448 20 I HA 0.307 4.477 4.170 -0.000 0.000 0.281 20 I C -0.899 175.132 176.117 -0.142 0.000 1.027 20 I CA 0.010 61.210 61.300 -0.167 0.000 1.111 20 I CB 1.218 39.154 38.000 -0.107 0.000 1.236 20 I HN 0.485 nan 8.210 nan 0.000 0.452 21 I N 5.234 125.678 120.570 -0.211 0.000 2.377 21 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 21 I C 0.281 176.395 176.117 -0.004 0.000 0.987 21 I CA -0.333 60.895 61.300 -0.121 0.000 1.185 21 I CB 2.002 39.877 38.000 -0.208 0.000 1.341 21 I HN 0.559 nan 8.210 nan 0.000 0.455 22 S N 4.332 120.130 115.700 0.163 0.000 2.568 22 S HA 0.672 5.142 4.470 -0.000 0.000 0.302 22 S C -0.831 173.994 174.600 0.374 0.000 1.082 22 S CA -0.745 57.617 58.200 0.270 0.000 1.009 22 S CB 2.079 65.378 63.200 0.165 0.000 1.069 22 S HN 0.761 nan 8.310 nan 0.000 0.500 23 c N 2.615 121.446 118.600 0.385 0.000 2.781 23 c HA 0.557 5.127 4.570 -0.000 0.000 0.348 23 c C -0.333 173.872 174.090 0.193 0.000 1.051 23 c CA -0.401 56.062 56.329 0.225 0.000 1.347 23 c CB -0.188 42.343 42.510 0.034 0.000 1.846 23 c HN 1.089 nan 8.230 nan 0.000 0.473 24 R N 3.734 124.319 120.500 0.141 0.000 2.216 24 R HA 0.499 4.839 4.340 -0.000 0.000 0.332 24 R C 0.383 176.724 176.300 0.069 0.000 1.056 24 R CA 0.281 56.460 56.100 0.131 0.000 0.901 24 R CB 1.045 31.401 30.300 0.093 0.000 1.039 24 R HN 0.803 nan 8.270 nan 0.000 0.456 25 T N 0.554 115.160 114.554 0.087 0.000 2.910 25 T HA 0.246 4.596 4.350 -0.000 0.000 0.279 25 T C 0.543 175.258 174.700 0.024 0.000 0.989 25 T CA -0.275 61.833 62.100 0.014 0.000 0.968 25 T CB 1.656 70.504 68.868 -0.034 0.000 1.135 25 T HN 0.585 nan 8.240 nan 0.000 0.562 26 S N -0.623 115.077 115.700 -0.001 0.000 2.918 26 S HA 0.242 4.711 4.470 -0.000 0.000 0.264 26 S C 0.287 174.900 174.600 0.022 0.000 1.078 26 S CA -0.139 58.062 58.200 0.002 0.000 0.918 26 S CB -0.138 63.050 63.200 -0.020 0.000 0.882 26 S HN 0.681 nan 8.310 nan 0.000 0.466 27 Q N 0.519 120.333 119.800 0.023 0.000 2.249 27 Q HA 0.364 4.704 4.340 -0.000 0.000 0.226 27 Q C -1.135 174.953 176.000 0.147 0.000 0.983 27 Q CA -0.527 55.322 55.803 0.078 0.000 0.930 27 Q CB 0.371 29.146 28.738 0.062 0.000 1.193 27 Q HN 0.475 nan 8.270 nan 0.000 0.508 28 Y N 0.910 121.260 120.300 0.083 0.000 2.486 28 Y HA 0.544 5.094 4.550 -0.000 0.000 0.348 28 Y C -0.097 175.931 175.900 0.213 0.000 1.000 28 Y CA 0.950 59.116 58.100 0.110 0.000 1.253 28 Y CB 0.021 38.532 38.460 0.085 0.000 1.140 28 Y HN 0.566 nan 8.280 nan 0.000 0.526 29 G N 3.081 111.719 108.800 -0.271 0.000 2.489 29 G HA2 0.406 4.365 3.960 -0.000 0.000 0.291 29 G HA3 0.406 4.365 3.960 -0.000 0.000 0.291 29 G C -1.500 173.145 174.900 -0.424 0.000 1.487 29 G CA -0.581 44.329 45.100 -0.316 0.000 0.795 29 G HN 0.770 nan 8.290 nan 0.000 0.513 34 A N 2.613 125.190 122.820 -0.404 0.000 2.435 34 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 34 A C -2.196 175.110 177.584 -0.463 0.000 1.147 34 A CA -0.478 51.389 52.037 -0.282 0.000 0.775 34 A CB 1.276 20.160 19.000 -0.193 0.000 1.340 34 A HN 0.689 nan 8.150 nan 0.000 0.427 35 W N -1.282 119.898 121.300 -0.201 0.000 2.864 35 W HA 0.690 5.350 4.660 -0.000 0.000 0.343 35 W C -1.442 174.912 176.519 -0.274 0.000 1.109 35 W CA -0.005 57.302 57.345 -0.063 0.000 1.192 35 W CB 1.721 31.204 29.460 0.039 0.000 1.426 35 W HN 0.600 nan 8.180 nan 0.000 0.529 36 Y N 0.991 121.600 120.300 0.514 0.000 2.492 36 Y HA 0.344 4.894 4.550 -0.000 0.000 0.346 36 Y C -0.207 175.856 175.900 0.272 0.000 0.997 36 Y CA -1.275 57.038 58.100 0.356 0.000 1.025 36 Y CB 2.386 41.058 38.460 0.353 0.000 1.263 36 Y HN 0.300 nan 8.280 nan 0.000 0.454 37 Q N 2.704 122.623 119.800 0.199 0.000 2.309 37 Q HA 0.453 4.793 4.340 -0.000 0.000 0.264 37 Q C -1.518 174.440 176.000 -0.070 0.000 1.008 37 Q CA -0.878 54.791 55.803 -0.223 0.000 0.853 37 Q CB 2.070 30.641 28.738 -0.277 0.000 1.314 37 Q HN 0.795 nan 8.270 nan 0.000 0.448 38 Q N 3.699 123.409 119.800 -0.149 0.000 2.337 38 Q HA 0.338 4.678 4.340 -0.000 0.000 0.260 38 Q C -1.333 174.647 176.000 -0.033 0.000 0.982 38 Q CA -0.417 55.381 55.803 -0.008 0.000 0.734 38 Q CB 1.307 30.123 28.738 0.129 0.000 1.272 38 Q HN 0.631 nan 8.270 nan 0.000 0.461 39 R N 3.211 123.706 120.500 -0.009 0.000 2.539 39 R HA 0.320 4.660 4.340 -0.000 0.000 0.275 39 R C -2.279 174.039 176.300 0.031 0.000 1.077 39 R CA -1.601 54.512 56.100 0.021 0.000 1.097 39 R CB 0.383 30.705 30.300 0.037 0.000 1.018 39 R HN 0.423 nan 8.270 nan 0.000 0.483 40 P HA -0.105 nan 4.420 nan 0.000 0.260 40 P C 0.598 177.915 177.300 0.028 0.000 1.172 40 P CA 1.288 64.409 63.100 0.036 0.000 0.760 40 P CB 0.529 32.252 31.700 0.038 0.000 0.773 41 G N 2.379 111.193 108.800 0.022 0.000 2.498 41 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.229 41 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.229 41 G C 0.345 175.253 174.900 0.012 0.000 1.156 41 G CA -0.177 44.932 45.100 0.015 0.000 0.680 41 G HN 0.567 nan 8.290 nan 0.000 0.512 42 Q N 0.843 120.652 119.800 0.016 0.000 2.526 42 Q HA 0.604 4.943 4.340 -0.000 0.000 0.207 42 Q C 0.620 176.626 176.000 0.010 0.000 1.078 42 Q CA 0.022 55.833 55.803 0.014 0.000 1.041 42 Q CB 0.713 29.462 28.738 0.019 0.000 1.228 42 Q HN 0.904 nan 8.270 nan 0.000 0.603 43 A N 0.993 123.818 122.820 0.008 0.000 2.279 43 A HA 0.539 4.858 4.320 -0.000 0.000 0.303 43 A C -2.243 175.354 177.584 0.021 0.000 1.108 43 A CA -1.441 50.597 52.037 0.002 0.000 0.830 43 A CB -0.152 18.845 19.000 -0.005 0.000 1.106 43 A HN 0.414 nan 8.150 nan 0.000 0.493 44 P HA 0.224 nan 4.420 nan 0.000 0.267 44 P C -0.443 176.935 177.300 0.129 0.000 1.201 44 P CA 0.140 63.288 63.100 0.079 0.000 0.775 44 P CB 0.358 32.063 31.700 0.009 0.000 0.854 45 R N 1.766 122.384 120.500 0.197 0.000 2.621 45 R HA 0.479 4.818 4.340 -0.000 0.000 0.284 45 R C -1.359 175.066 176.300 0.208 0.000 0.998 45 R CA -1.072 55.124 56.100 0.159 0.000 0.895 45 R CB 0.941 31.274 30.300 0.055 0.000 1.195 45 R HN 0.299 nan 8.270 nan 0.000 0.450 46 L N 5.157 126.460 121.223 0.133 0.000 2.361 46 L HA 0.168 4.507 4.340 -0.000 0.000 0.278 46 L C -0.088 176.746 176.870 -0.061 0.000 1.113 46 L CA 0.543 55.359 54.840 -0.039 0.000 0.849 46 L CB 1.524 43.577 42.059 -0.010 0.000 1.155 46 L HN 0.643 nan 8.230 nan 0.000 0.452 47 V N 5.339 125.198 119.914 -0.092 0.000 2.602 47 V HA 0.274 4.394 4.120 -0.000 0.000 0.235 47 V C 0.454 176.536 176.094 -0.020 0.000 1.087 47 V CA 0.338 62.581 62.300 -0.096 0.000 1.117 47 V CB 0.275 32.055 31.823 -0.073 0.000 0.820 47 V HN 0.550 nan 8.190 nan 0.000 0.490 48 I N 0.554 121.163 120.570 0.065 0.000 2.608 48 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 48 I C -0.951 175.240 176.117 0.123 0.000 1.049 48 I CA -0.781 60.572 61.300 0.088 0.000 1.063 48 I CB 1.616 39.724 38.000 0.180 0.000 1.248 48 I HN 0.459 nan 8.210 nan 0.000 0.424 49 Y N 1.396 121.701 120.300 0.008 0.000 2.581 49 Y HA 0.577 5.126 4.550 -0.000 0.000 0.345 49 Y C 0.704 176.600 175.900 -0.006 0.000 1.036 49 Y CA -1.277 56.800 58.100 -0.039 0.000 1.042 49 Y CB 1.467 39.885 38.460 -0.071 0.000 1.289 49 Y HN 0.641 nan 8.280 nan 0.000 0.471 50 S N 0.790 116.571 115.700 0.135 0.000 3.521 50 S HA -0.129 4.341 4.470 -0.000 0.000 0.328 50 S C 1.116 175.738 174.600 0.036 0.000 1.165 50 S CA 1.847 60.083 58.200 0.061 0.000 0.941 50 S CB -1.676 61.582 63.200 0.097 0.000 0.951 50 S HN 2.661 nan 8.310 nan 0.000 0.539 51 G N -0.483 108.369 108.800 0.087 0.000 3.400 51 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.209 51 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.209 51 G C 0.823 175.832 174.900 0.182 0.000 1.411 51 G CA 1.012 46.246 45.100 0.223 0.000 0.917 51 G HN 2.050 nan 8.290 nan 0.000 0.570 52 S N -0.820 114.905 115.700 0.043 0.000 2.679 52 S HA 0.360 4.830 4.470 -0.000 0.000 0.258 52 S C 0.579 175.118 174.600 -0.100 0.000 1.068 52 S CA 1.235 59.437 58.200 0.003 0.000 1.115 52 S CB 0.530 63.733 63.200 0.005 0.000 1.078 52 S HN 0.892 nan 8.310 nan 0.000 0.603 53 T N 4.065 118.478 114.554 -0.234 0.000 2.761 53 T HA 0.185 4.534 4.350 -0.000 0.000 0.287 53 T C 0.079 174.501 174.700 -0.464 0.000 0.931 53 T CA 0.036 61.888 62.100 -0.413 0.000 1.164 53 T CB 0.118 68.556 68.868 -0.716 0.000 0.876 53 T HN 0.357 nan 8.240 nan 0.000 0.534 54 R N 2.225 122.591 120.500 -0.222 0.000 2.590 54 R HA 0.454 4.793 4.340 -0.000 0.000 0.274 54 R C 0.613 176.875 176.300 -0.063 0.000 1.061 54 R CA -0.357 55.677 56.100 -0.111 0.000 1.081 54 R CB 0.290 30.571 30.300 -0.032 0.000 0.984 54 R HN 0.737 nan 8.270 nan 0.000 0.448 55 A N 2.878 125.717 122.820 0.031 0.000 2.275 55 A HA 0.551 4.870 4.320 -0.000 0.000 0.282 55 A C -0.540 177.097 177.584 0.088 0.000 1.275 55 A CA -0.030 52.103 52.037 0.159 0.000 0.842 55 A CB 0.193 19.276 19.000 0.138 0.000 1.280 55 A HN 0.823 nan 8.150 nan 0.000 0.508 56 A N -1.706 121.164 122.820 0.083 0.000 2.276 56 A HA 0.540 4.860 4.320 -0.000 0.000 0.300 56 A C 1.077 178.674 177.584 0.023 0.000 1.235 56 A CA 0.393 52.460 52.037 0.050 0.000 0.867 56 A CB -0.688 18.340 19.000 0.047 0.000 1.137 56 A HN 2.648 nan 8.150 nan 0.000 0.527 57 G N 1.672 110.484 108.800 0.019 0.000 2.157 57 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.239 57 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.239 57 G C -0.037 174.862 174.900 -0.002 0.000 0.982 57 G CA 0.107 45.215 45.100 0.012 0.000 0.650 57 G HN 0.657 nan 8.290 nan 0.000 0.527 58 I N 1.572 122.135 120.570 -0.012 0.000 2.331 58 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 58 I C -1.707 174.448 176.117 0.064 0.000 0.998 58 I CA -2.952 58.320 61.300 -0.047 0.000 1.267 58 I CB 0.638 38.563 38.000 -0.125 0.000 1.386 58 I HN -0.151 nan 8.210 nan 0.000 0.476 59 P HA 0.033 nan 4.420 nan 0.000 0.267 59 P C 0.196 177.623 177.300 0.212 0.000 1.200 59 P CA -0.058 63.165 63.100 0.205 0.000 0.772 59 P CB 0.439 32.310 31.700 0.285 0.000 0.855 60 D N 1.219 121.684 120.400 0.107 0.000 2.371 60 D HA -0.094 4.546 4.640 -0.000 0.000 0.234 60 D C 1.092 177.414 176.300 0.037 0.000 1.049 60 D CA 0.691 54.732 54.000 0.067 0.000 0.907 60 D CB -0.366 40.451 40.800 0.029 0.000 0.891 60 D HN 0.301 nan 8.370 nan 0.000 0.531 61 R N -0.553 119.966 120.500 0.030 0.000 2.119 61 R HA 0.102 4.442 4.340 -0.000 0.000 0.222 61 R C 0.131 176.301 176.300 -0.217 0.000 1.088 61 R CA 0.214 56.235 56.100 -0.132 0.000 0.984 61 R CB -0.157 29.997 30.300 -0.244 0.000 0.884 61 R HN 0.161 nan 8.270 nan 0.000 0.447 62 F N 1.609 121.512 119.950 -0.078 0.000 2.467 62 F HA 0.077 4.604 4.527 -0.000 0.000 0.362 62 F C 0.702 176.435 175.800 -0.111 0.000 1.090 62 F CA -0.116 57.818 58.000 -0.109 0.000 1.202 62 F CB 0.889 39.843 39.000 -0.077 0.000 1.113 62 F HN -0.076 nan 8.300 nan 0.000 0.541 63 S N 1.524 117.216 115.700 -0.014 0.000 2.546 63 S HA 0.891 5.361 4.470 -0.000 0.000 0.274 63 S C -0.610 173.938 174.600 -0.088 0.000 1.121 63 S CA -0.874 57.301 58.200 -0.042 0.000 0.887 63 S CB 1.778 64.943 63.200 -0.059 0.000 1.094 63 S HN 0.899 nan 8.310 nan 0.000 0.474 64 G N 0.875 109.650 108.800 -0.042 0.000 2.530 64 G HA2 0.646 4.606 3.960 -0.000 0.000 0.316 64 G HA3 0.646 4.606 3.960 -0.000 0.000 0.316 64 G C -0.566 174.358 174.900 0.039 0.000 1.298 64 G CA -0.643 44.454 45.100 -0.004 0.000 0.948 64 G HN 1.249 nan 8.290 nan 0.000 0.486 65 S N 1.355 117.087 115.700 0.053 0.000 2.638 65 S HA 0.881 5.351 4.470 -0.000 0.000 0.302 65 S C -0.643 173.972 174.600 0.025 0.000 1.096 65 S CA -1.019 57.200 58.200 0.032 0.000 0.953 65 S CB 2.828 66.028 63.200 0.001 0.000 1.107 65 S HN 0.796 nan 8.310 nan 0.000 0.503 66 R N 0.667 121.140 120.500 -0.045 0.000 2.536 66 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 66 R C -2.369 173.927 176.300 -0.005 0.000 1.113 66 R CA -0.463 55.501 56.100 -0.228 0.000 0.948 66 R CB 1.550 31.503 30.300 -0.579 0.000 1.237 66 R HN 1.027 nan 8.270 nan 0.000 0.441 67 W N 6.625 127.780 121.300 -0.242 0.000 2.516 67 W HA 0.366 5.026 4.660 -0.000 0.000 0.293 67 W C -0.051 176.390 176.519 -0.130 0.000 1.006 67 W CA 0.202 57.459 57.345 -0.146 0.000 1.483 67 W CB 0.581 29.989 29.460 -0.085 0.000 1.316 67 W HN 0.999 nan 8.180 nan 0.000 0.411 68 G N 5.559 114.043 108.800 -0.527 0.000 2.559 68 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.282 68 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.282 68 G C -1.845 172.883 174.900 -0.287 0.000 1.177 68 G CA 0.466 45.237 45.100 -0.550 0.000 0.960 68 G HN 0.303 nan 8.290 nan 0.000 0.540 69 P HA 0.201 nan 4.420 nan 0.000 0.221 69 P C 0.210 177.572 177.300 0.103 0.000 1.155 69 P CA 1.023 64.120 63.100 -0.005 0.000 0.812 69 P CB 0.013 31.699 31.700 -0.023 0.000 0.801 70 D N -0.262 120.141 120.400 0.004 0.000 2.350 70 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 70 D C -0.355 175.980 176.300 0.058 0.000 1.119 70 D CA 0.507 54.571 54.000 0.107 0.000 0.886 70 D CB 0.578 41.432 40.800 0.089 0.000 1.195 70 D HN 0.067 nan 8.370 nan 0.000 0.437 71 Y N 0.868 121.254 120.300 0.143 0.000 2.570 71 Y HA 0.338 4.888 4.550 -0.000 0.000 0.345 71 Y C 0.250 176.309 175.900 0.265 0.000 1.014 71 Y CA -0.966 57.266 58.100 0.220 0.000 1.063 71 Y CB 1.766 40.386 38.460 0.266 0.000 1.272 71 Y HN 0.167 nan 8.280 nan 0.000 0.477 72 N N 1.490 120.410 118.700 0.367 0.000 2.310 72 N HA 0.428 5.167 4.740 -0.000 0.000 0.292 72 N C -2.134 173.318 175.510 -0.098 0.000 1.049 72 N CA -0.558 52.571 53.050 0.130 0.000 0.849 72 N CB 2.207 40.715 38.487 0.035 0.000 1.532 72 N HN 0.491 nan 8.380 nan 0.000 0.479 73 L N 1.628 122.542 121.223 -0.515 0.000 2.333 73 L HA 0.738 5.078 4.340 -0.000 0.000 0.280 73 L C -0.447 176.099 176.870 -0.540 0.000 1.004 73 L CA -0.145 54.181 54.840 -0.855 0.000 0.820 73 L CB 1.695 42.602 42.059 -1.920 0.000 1.247 73 L HN 0.547 nan 8.230 nan 0.000 0.416 74 T N 5.370 119.693 114.554 -0.386 0.000 2.928 74 T HA 0.647 4.996 4.350 -0.000 0.000 0.296 74 T C -0.863 173.630 174.700 -0.345 0.000 1.000 74 T CA -0.386 61.522 62.100 -0.321 0.000 0.989 74 T CB 0.547 69.282 68.868 -0.222 0.000 1.005 74 T HN 0.370 nan 8.240 nan 0.000 0.442 75 I N 4.673 124.990 120.570 -0.421 0.000 2.315 75 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 75 I C 1.517 177.397 176.117 -0.396 0.000 1.006 75 I CA 0.062 61.026 61.300 -0.559 0.000 1.265 75 I CB 1.718 39.321 38.000 -0.662 0.000 1.387 75 I HN 0.693 nan 8.210 nan 0.000 0.475 76 S N 3.614 119.098 115.700 -0.359 0.000 2.406 76 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 76 S C 0.815 175.294 174.600 -0.201 0.000 1.020 76 S CA 1.005 59.065 58.200 -0.232 0.000 0.965 76 S CB -0.287 62.804 63.200 -0.181 0.000 0.798 76 S HN 0.709 nan 8.310 nan 0.000 0.488 77 N N 0.708 119.263 118.700 -0.241 0.000 2.732 77 N HA 0.260 4.999 4.740 -0.000 0.000 0.247 77 N C -1.579 173.815 175.510 -0.195 0.000 1.305 77 N CA -0.258 52.689 53.050 -0.172 0.000 0.762 77 N CB 0.022 38.441 38.487 -0.114 0.000 1.361 77 N HN -0.118 nan 8.380 nan 0.000 0.545 78 L N 1.540 122.631 121.223 -0.220 0.000 2.543 78 L HA 0.146 4.486 4.340 -0.000 0.000 0.285 78 L C 1.039 177.842 176.870 -0.111 0.000 1.236 78 L CA 1.146 55.814 54.840 -0.287 0.000 0.871 78 L CB 0.182 41.972 42.059 -0.449 0.000 1.121 78 L HN 0.492 nan 8.230 nan 0.000 0.501 79 E N 0.279 120.438 120.200 -0.069 0.000 2.431 79 E HA 0.344 4.694 4.350 -0.000 0.000 0.268 79 E C 0.438 177.204 176.600 0.277 0.000 0.953 79 E CA -0.679 55.783 56.400 0.105 0.000 0.810 79 E CB 1.475 31.217 29.700 0.070 0.000 1.369 79 E HN 0.446 nan 8.360 nan 0.000 0.440 80 S N -0.136 115.715 115.700 0.252 0.000 2.440 80 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 80 S C 1.357 176.122 174.600 0.275 0.000 1.010 80 S CA 1.282 59.642 58.200 0.266 0.000 0.972 80 S CB -0.125 63.158 63.200 0.138 0.000 0.774 80 S HN 0.669 nan 8.310 nan 0.000 0.501 81 G N 0.004 108.934 108.800 0.217 0.000 3.324 81 G HA2 0.142 4.102 3.960 -0.000 0.000 0.251 81 G HA3 0.142 4.102 3.960 -0.000 0.000 0.251 81 G C 0.226 175.241 174.900 0.192 0.000 1.072 81 G CA -0.229 44.981 45.100 0.183 0.000 0.787 81 G HN 0.275 nan 8.290 nan 0.000 0.537 82 D N 0.106 120.607 120.400 0.168 0.000 2.360 82 D HA 0.159 4.799 4.640 -0.000 0.000 0.210 82 D C 0.180 176.512 176.300 0.054 0.000 1.047 82 D CA -0.222 53.846 54.000 0.115 0.000 0.854 82 D CB 0.268 41.023 40.800 -0.075 0.000 0.936 82 D HN 0.239 nan 8.370 nan 0.000 0.514 83 F N 0.556 120.602 119.950 0.160 0.000 2.389 83 F HA 0.527 5.054 4.527 -0.000 0.000 0.337 83 F C 1.525 177.386 175.800 0.101 0.000 1.112 83 F CA 0.376 58.465 58.000 0.148 0.000 1.192 83 F CB 1.442 40.500 39.000 0.097 0.000 1.185 83 F HN -0.038 nan 8.300 nan 0.000 0.552 84 G N 0.416 109.380 108.800 0.272 0.000 2.356 84 G HA2 0.287 4.246 3.960 -0.000 0.000 0.266 84 G HA3 0.287 4.246 3.960 -0.000 0.000 0.266 84 G C -2.209 172.707 174.900 0.027 0.000 1.312 84 G CA -0.488 44.663 45.100 0.084 0.000 0.922 84 G HN 0.702 nan 8.290 nan 0.000 0.480 85 V N 0.132 119.968 119.914 -0.129 0.000 2.555 85 V HA 0.830 4.950 4.120 -0.000 0.000 0.302 85 V C -1.365 174.474 176.094 -0.425 0.000 1.038 85 V CA -0.892 61.298 62.300 -0.184 0.000 0.887 85 V CB 1.136 32.850 31.823 -0.181 0.000 0.991 85 V HN 0.727 nan 8.190 nan 0.000 0.434 86 Y N 5.775 125.925 120.300 -0.249 0.000 2.377 86 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 86 Y C -0.756 175.033 175.900 -0.185 0.000 1.011 86 Y CA -0.491 57.566 58.100 -0.072 0.000 1.093 86 Y CB 1.968 40.499 38.460 0.118 0.000 1.201 86 Y HN 0.623 nan 8.280 nan 0.000 0.455 87 Y N 1.399 122.016 120.300 0.528 0.000 2.376 87 Y HA 0.512 5.061 4.550 -0.000 0.000 0.340 87 Y C -0.073 176.053 175.900 0.377 0.000 0.965 87 Y CA -1.577 56.780 58.100 0.428 0.000 1.078 87 Y CB 1.295 39.972 38.460 0.361 0.000 1.193 87 Y HN 0.729 nan 8.280 nan 0.000 0.452 88 c N 2.070 120.760 118.600 0.151 0.000 2.365 88 c HA 0.770 5.340 4.570 -0.000 0.000 0.351 88 c C -0.372 173.573 174.090 -0.242 0.000 1.240 88 c CA -0.582 55.431 56.329 -0.527 0.000 2.062 88 c CB 0.870 42.712 42.510 -1.112 0.000 2.387 88 c HN 0.922 nan 8.230 nan 0.000 0.537 89 Q N 1.539 121.113 119.800 -0.377 0.000 2.397 89 Q HA 0.537 4.877 4.340 -0.000 0.000 0.275 89 Q C -1.606 174.139 176.000 -0.425 0.000 1.090 89 Q CA -0.185 55.367 55.803 -0.419 0.000 0.809 89 Q CB 2.098 30.612 28.738 -0.373 0.000 1.362 89 Q HN 0.946 nan 8.270 nan 0.000 0.431 90 Q N 3.075 122.658 119.800 -0.363 0.000 2.374 90 Q HA 0.301 4.641 4.340 -0.000 0.000 0.250 90 Q C -1.615 174.324 176.000 -0.100 0.000 0.918 90 Q CA -0.227 55.395 55.803 -0.301 0.000 0.778 90 Q CB 0.856 29.466 28.738 -0.213 0.000 1.328 90 Q HN 0.774 nan 8.270 nan 0.000 0.445 97 F N 1.314 121.193 119.950 -0.119 0.000 2.399 97 F HA 0.652 5.179 4.527 -0.000 0.000 0.334 97 F C 0.271 175.902 175.800 -0.282 0.000 1.097 97 F CA -0.690 57.265 58.000 -0.075 0.000 1.076 97 F CB 0.684 39.667 39.000 -0.029 0.000 1.162 97 F HN -0.205 nan 8.300 nan 0.000 0.495 98 F N 0.198 120.222 119.950 0.123 0.000 2.594 98 F HA 0.734 5.260 4.527 -0.000 0.000 0.335 98 F C 0.749 176.603 175.800 0.091 0.000 1.058 98 F CA -1.085 56.948 58.000 0.055 0.000 0.981 98 F CB 1.194 40.169 39.000 -0.043 0.000 1.289 98 F HN 0.516 nan 8.300 nan 0.000 0.490 99 G N -0.161 108.828 108.800 0.315 0.000 2.522 99 G HA2 0.334 4.294 3.960 -0.000 0.000 0.304 99 G HA3 0.334 4.294 3.960 -0.000 0.000 0.304 99 G C 0.272 175.364 174.900 0.320 0.000 1.210 99 G CA -0.514 44.734 45.100 0.246 0.000 0.960 99 G HN 0.607 nan 8.290 nan 0.000 0.497 100 Q N -0.210 119.734 119.800 0.241 0.000 2.226 100 Q HA 0.158 4.498 4.340 -0.000 0.000 0.204 100 Q C 0.993 177.176 176.000 0.306 0.000 0.975 100 Q CA 1.097 57.041 55.803 0.235 0.000 0.866 100 Q CB -0.443 28.390 28.738 0.157 0.000 0.915 100 Q HN 1.744 nan 8.270 nan 0.000 0.440 101 G N 0.033 108.990 108.800 0.262 0.000 2.617 101 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 101 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 101 G C -0.977 173.942 174.900 0.031 0.000 1.214 101 G CA -0.334 44.789 45.100 0.038 0.000 0.796 101 G HN 0.149 nan 8.290 nan 0.000 0.654 102 T N 1.568 116.123 114.554 0.002 0.000 2.809 102 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 102 T C 0.190 174.943 174.700 0.087 0.000 0.992 102 T CA -0.573 61.574 62.100 0.079 0.000 0.957 102 T CB 1.567 70.511 68.868 0.126 0.000 0.942 102 T HN 0.688 nan 8.240 nan 0.000 0.439 103 K N 3.915 124.365 120.400 0.082 0.000 2.263 103 K HA 0.441 4.761 4.320 -0.000 0.000 0.282 103 K C 0.010 176.701 176.600 0.152 0.000 1.089 103 K CA -0.648 55.703 56.287 0.106 0.000 0.907 103 K CB 0.291 32.841 32.500 0.083 0.000 1.148 103 K HN 0.518 nan 8.250 nan 0.000 0.470 104 V N 2.698 122.747 119.914 0.224 0.000 2.432 104 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 104 V C -0.594 175.757 176.094 0.429 0.000 1.043 104 V CA -0.496 61.967 62.300 0.271 0.000 0.925 104 V CB 0.837 32.791 31.823 0.217 0.000 0.985 104 V HN 0.881 nan 8.190 nan 0.000 0.466 105 Q N 3.754 123.794 119.800 0.400 0.000 2.456 105 Q HA 0.777 5.117 4.340 -0.000 0.000 0.283 105 Q C -0.603 175.450 176.000 0.087 0.000 1.084 105 Q CA -1.111 54.838 55.803 0.243 0.000 0.801 105 Q CB 2.280 31.088 28.738 0.117 0.000 1.434 105 Q HN 1.076 nan 8.270 nan 0.000 0.419 106 V N -0.932 118.762 119.914 -0.367 0.000 2.740 106 V HA 0.333 4.453 4.120 -0.000 0.000 0.303 106 V C -0.583 175.499 176.094 -0.019 0.000 1.054 106 V CA 0.054 62.144 62.300 -0.349 0.000 1.106 106 V CB 1.040 32.569 31.823 -0.489 0.000 0.957 106 V HN 0.905 nan 8.190 nan 0.000 0.486 107 D N 3.992 124.441 120.400 0.081 0.000 2.378 107 D HA 0.334 4.974 4.640 -0.000 0.000 0.265 107 D C 0.045 176.448 176.300 0.172 0.000 1.229 107 D CA -0.559 53.555 54.000 0.189 0.000 0.914 107 D CB 0.438 41.394 40.800 0.261 0.000 1.140 107 D HN 0.661 nan 8.370 nan 0.000 0.516 108 I N 2.995 123.614 120.570 0.081 0.000 2.978 108 I HA -0.135 4.034 4.170 -0.000 0.000 0.293 108 I C 1.227 177.361 176.117 0.028 0.000 1.218 108 I CA 0.635 61.951 61.300 0.027 0.000 1.393 108 I CB 0.110 38.086 38.000 -0.040 0.000 1.394 108 I HN 0.061 nan 8.210 nan 0.000 0.541 109 K N 7.820 128.247 120.400 0.046 0.000 2.382 109 K HA 0.291 4.610 4.320 -0.000 0.000 0.275 109 K C 0.243 176.723 176.600 -0.200 0.000 1.009 109 K CA -0.098 56.203 56.287 0.023 0.000 0.970 109 K CB 0.864 33.421 32.500 0.096 0.000 0.934 109 K HN 0.670 nan 8.250 nan 0.000 0.479 110 R N -0.770 119.454 120.500 -0.460 0.000 3.015 110 R HA 0.323 4.663 4.340 -0.000 0.000 0.258 110 R C -0.950 175.177 176.300 -0.287 0.000 1.172 110 R CA -0.920 54.934 56.100 -0.409 0.000 1.003 110 R CB 0.300 30.280 30.300 -0.534 0.000 1.326 110 R HN 0.550 nan 8.270 nan 0.000 0.449 111 T N -0.474 113.972 114.554 -0.180 0.000 2.910 111 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 111 T C 0.547 175.282 174.700 0.058 0.000 1.015 111 T CA -0.790 61.290 62.100 -0.033 0.000 1.094 111 T CB 1.292 70.152 68.868 -0.013 0.000 0.968 111 T HN 0.314 nan 8.240 nan 0.000 0.521 112 V N 2.260 122.280 119.914 0.177 0.000 2.617 112 V HA 0.414 4.533 4.120 -0.000 0.000 0.304 112 V C 0.805 177.039 176.094 0.234 0.000 1.040 112 V CA 0.159 62.635 62.300 0.293 0.000 1.149 112 V CB -0.440 31.520 31.823 0.228 0.000 0.914 112 V HN 1.235 nan 8.190 nan 0.000 0.487 113 A N 4.700 127.707 122.820 0.311 0.000 2.365 113 A HA 0.892 5.212 4.320 -0.000 0.000 0.318 113 A C -0.050 177.644 177.584 0.182 0.000 1.091 113 A CA -0.320 51.844 52.037 0.212 0.000 0.763 113 A CB 1.565 20.678 19.000 0.187 0.000 1.248 113 A HN 1.271 nan 8.150 nan 0.000 0.442 114 A N 2.532 125.411 122.820 0.097 0.000 2.309 114 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 114 A C -2.675 174.893 177.584 -0.027 0.000 1.165 114 A CA -1.587 50.455 52.037 0.007 0.000 0.821 114 A CB -0.158 18.855 19.000 0.021 0.000 1.102 114 A HN 0.498 nan 8.150 nan 0.000 0.500 115 P HA 0.156 nan 4.420 nan 0.000 0.275 115 P C -0.176 177.083 177.300 -0.070 0.000 1.276 115 P CA 0.013 63.047 63.100 -0.110 0.000 0.782 115 P CB 0.704 32.100 31.700 -0.505 0.000 0.851 116 S N 2.630 118.342 115.700 0.019 0.000 2.465 116 S HA 0.257 4.727 4.470 -0.000 0.000 0.280 116 S C 0.199 174.698 174.600 -0.169 0.000 1.232 116 S CA -0.609 57.540 58.200 -0.084 0.000 1.066 116 S CB -0.118 63.099 63.200 0.029 0.000 0.929 116 S HN 0.145 nan 8.310 nan 0.000 0.494 117 V N 4.631 124.329 119.914 -0.361 0.000 2.439 117 V HA 0.567 4.686 4.120 -0.000 0.000 0.282 117 V C -0.480 175.264 176.094 -0.585 0.000 1.039 117 V CA -0.519 61.601 62.300 -0.300 0.000 0.913 117 V CB 0.304 31.996 31.823 -0.219 0.000 0.983 117 V HN 0.855 nan 8.190 nan 0.000 0.460 118 F N 4.105 124.022 119.950 -0.054 0.000 2.603 118 F HA 0.724 5.251 4.527 -0.001 0.000 0.317 118 F C -0.196 175.458 175.800 -0.242 0.000 1.066 118 F CA -0.776 57.114 58.000 -0.184 0.000 0.941 118 F CB 2.060 40.943 39.000 -0.196 0.000 1.291 118 F HN 0.310 nan 8.300 nan 0.000 0.472 119 I N 1.724 122.129 120.570 -0.276 0.000 2.607 119 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 119 I C -1.962 173.865 176.117 -0.484 0.000 1.129 119 I CA -0.589 60.606 61.300 -0.175 0.000 1.042 119 I CB 1.532 39.588 38.000 0.093 0.000 1.242 119 I HN 0.457 nan 8.210 nan 0.000 0.421 120 F N 7.483 127.448 119.950 0.025 0.000 2.477 120 F HA 0.573 5.099 4.527 -0.001 0.000 0.335 120 F C -2.312 173.317 175.800 -0.285 0.000 1.130 120 F CA -2.268 55.659 58.000 -0.122 0.000 0.948 120 F CB 1.230 40.201 39.000 -0.048 0.000 1.154 120 F HN 0.230 nan 8.300 nan 0.000 0.439 121 P HA 0.207 nan 4.420 nan 0.000 0.272 121 P C -2.518 174.675 177.300 -0.179 0.000 1.223 121 P CA -1.173 61.602 63.100 -0.542 0.000 0.784 121 P CB 0.072 31.379 31.700 -0.655 0.000 0.923 122 P HA 0.030 nan 4.420 nan 0.000 0.267 122 P C -0.191 177.027 177.300 -0.136 0.000 1.200 122 P CA 0.087 63.059 63.100 -0.212 0.000 0.772 122 P CB 0.141 31.568 31.700 -0.454 0.000 0.855 123 S N 0.819 116.454 115.700 -0.109 0.000 2.565 123 S HA 0.121 4.590 4.470 -0.000 0.000 0.276 123 S C 0.762 175.326 174.600 -0.060 0.000 1.326 123 S CA -0.479 57.681 58.200 -0.066 0.000 1.045 123 S CB 0.549 63.714 63.200 -0.058 0.000 0.918 123 S HN 0.328 nan 8.310 nan 0.000 0.505 124 D N 1.289 121.674 120.400 -0.026 0.000 2.221 124 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 124 D C 1.591 177.880 176.300 -0.019 0.000 0.982 124 D CA 1.347 55.341 54.000 -0.010 0.000 0.857 124 D CB -0.173 40.633 40.800 0.011 0.000 0.934 124 D HN 0.910 nan 8.370 nan 0.000 0.475 125 E N 0.403 120.587 120.200 -0.026 0.000 2.204 125 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 125 E C 1.934 178.512 176.600 -0.037 0.000 0.989 125 E CA 0.658 57.041 56.400 -0.027 0.000 0.824 125 E CB 0.143 29.827 29.700 -0.028 0.000 0.756 125 E HN 0.271 nan 8.360 nan 0.000 0.477 126 Q N 0.028 119.795 119.800 -0.056 0.000 2.163 126 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 126 Q C 2.302 178.259 176.000 -0.071 0.000 0.954 126 Q CA 0.358 56.119 55.803 -0.070 0.000 0.851 126 Q CB 0.143 28.822 28.738 -0.098 0.000 0.928 126 Q HN 0.335 nan 8.270 nan 0.000 0.459 127 L N 0.712 121.890 121.223 -0.075 0.000 2.079 127 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 127 L C 2.253 179.111 176.870 -0.020 0.000 1.081 127 L CA 1.351 56.157 54.840 -0.056 0.000 0.752 127 L CB -0.346 41.694 42.059 -0.030 0.000 0.896 127 L HN 0.137 nan 8.230 nan 0.000 0.433 128 K N -0.090 120.301 120.400 -0.014 0.000 2.360 128 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 128 K C 0.855 177.450 176.600 -0.008 0.000 1.046 128 K CA 1.154 57.438 56.287 -0.005 0.000 0.945 128 K CB -0.068 32.430 32.500 -0.004 0.000 0.750 128 K HN 0.341 nan 8.250 nan 0.000 0.464 129 S N -0.921 114.768 115.700 -0.018 0.000 2.062 129 S HA 0.498 4.968 4.470 -0.000 0.000 0.163 129 S C 0.584 175.171 174.600 -0.022 0.000 1.612 129 S CA -0.324 57.865 58.200 -0.018 0.000 1.251 129 S CB 0.903 64.090 63.200 -0.021 0.000 1.174 129 S HN 0.417 nan 8.310 nan 0.000 0.428 130 G N 2.215 111.006 108.800 -0.015 0.000 5.259 130 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.288 130 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.288 130 G C 0.362 175.250 174.900 -0.020 0.000 1.534 130 G CA 0.430 45.522 45.100 -0.013 0.000 1.031 130 G HN 1.615 nan 8.290 nan 0.000 0.724 131 T N -1.525 113.005 114.554 -0.040 0.000 2.889 131 T HA 0.899 5.248 4.350 -0.000 0.000 0.278 131 T C -0.111 174.519 174.700 -0.117 0.000 0.995 131 T CA 0.553 62.618 62.100 -0.058 0.000 0.966 131 T CB 2.007 70.843 68.868 -0.053 0.000 1.237 131 T HN 2.234 nan 8.240 nan 0.000 0.591 132 A N 0.595 123.316 122.820 -0.165 0.000 2.408 132 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 132 A C -0.467 176.960 177.584 -0.262 0.000 1.040 132 A CA -0.802 51.053 52.037 -0.303 0.000 0.707 132 A CB 1.484 20.124 19.000 -0.600 0.000 1.235 132 A HN 0.729 nan 8.150 nan 0.000 0.418 133 S N 0.903 116.462 115.700 -0.234 0.000 2.449 133 S HA 0.585 5.055 4.470 -0.000 0.000 0.310 133 S C -0.402 174.096 174.600 -0.171 0.000 1.096 133 S CA -0.497 57.596 58.200 -0.180 0.000 1.095 133 S CB 1.433 64.562 63.200 -0.118 0.000 1.007 133 S HN 0.653 nan 8.310 nan 0.000 0.474 134 V N 4.037 123.840 119.914 -0.184 0.000 2.370 134 V HA 0.458 4.578 4.120 -0.000 0.000 0.283 134 V C -0.196 175.949 176.094 0.086 0.000 1.023 134 V CA -0.654 61.597 62.300 -0.081 0.000 0.857 134 V CB 1.456 33.179 31.823 -0.167 0.000 0.985 134 V HN 0.669 nan 8.190 nan 0.000 0.443 135 V N 3.782 123.878 119.914 0.302 0.000 2.547 135 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 135 V C -0.143 176.341 176.094 0.649 0.000 1.040 135 V CA -0.482 62.082 62.300 0.440 0.000 0.913 135 V CB 1.803 33.787 31.823 0.269 0.000 0.992 135 V HN 0.996 nan 8.190 nan 0.000 0.449 136 c N 6.765 125.710 118.600 0.576 0.000 2.346 136 c HA 0.731 5.300 4.570 -0.000 0.000 0.326 136 c C -0.649 173.610 174.090 0.283 0.000 1.224 136 c CA -0.614 55.910 56.329 0.324 0.000 1.408 136 c CB 0.282 42.742 42.510 -0.084 0.000 2.089 136 c HN 0.837 nan 8.230 nan 0.000 0.456 137 L N 6.395 127.824 121.223 0.344 0.000 2.309 137 L HA 0.769 5.109 4.340 -0.000 0.000 0.282 137 L C -1.024 176.012 176.870 0.276 0.000 1.036 137 L CA -0.112 54.942 54.840 0.357 0.000 0.806 137 L CB 1.400 43.768 42.059 0.515 0.000 1.220 137 L HN 0.609 nan 8.230 nan 0.000 0.429 138 L N 5.170 126.549 121.223 0.259 0.000 2.408 138 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 138 L C -0.425 176.703 176.870 0.430 0.000 1.053 138 L CA -0.149 54.829 54.840 0.230 0.000 0.922 138 L CB 0.539 42.623 42.059 0.042 0.000 1.261 138 L HN 0.630 nan 8.230 nan 0.000 0.458 139 N N 2.203 121.132 118.700 0.383 0.000 2.499 139 N HA 0.232 4.972 4.740 -0.000 0.000 0.281 139 N C -0.385 175.303 175.510 0.297 0.000 1.098 139 N CA 0.024 53.270 53.050 0.327 0.000 0.979 139 N CB 0.508 39.182 38.487 0.312 0.000 1.121 139 N HN 0.336 nan 8.380 nan 0.000 0.466 140 N N 1.574 120.369 118.700 0.159 0.000 2.498 140 N HA -0.222 4.518 4.740 -0.000 0.000 0.297 140 N C -1.461 174.147 175.510 0.164 0.000 1.338 140 N CA 1.221 54.313 53.050 0.070 0.000 0.681 140 N CB -1.274 37.257 38.487 0.072 0.000 0.952 140 N HN 0.538 nan 8.380 nan 0.000 0.524 141 F N -0.522 119.479 119.950 0.086 0.000 2.711 141 F HA 0.811 5.338 4.527 -0.001 0.000 0.313 141 F C -1.238 174.726 175.800 0.272 0.000 1.141 141 F CA -1.298 56.733 58.000 0.051 0.000 0.941 141 F CB 1.505 40.387 39.000 -0.198 0.000 1.349 141 F HN 0.131 nan 8.300 nan 0.000 0.464 142 Y N 1.144 121.703 120.300 0.433 0.000 2.474 142 Y HA 0.584 5.134 4.550 -0.000 0.000 0.326 142 Y C -3.088 173.155 175.900 0.572 0.000 1.160 142 Y CA -1.900 56.476 58.100 0.461 0.000 1.056 142 Y CB 2.594 41.189 38.460 0.225 0.000 1.330 142 Y HN 0.445 nan 8.280 nan 0.000 0.447 143 P HA 0.292 nan 4.420 nan 0.000 0.297 143 P C 0.165 177.508 177.300 0.073 0.000 1.303 143 P CA -0.192 62.514 63.100 -0.657 0.000 0.753 143 P CB 0.758 32.104 31.700 -0.590 0.000 1.281 144 R N -0.413 119.961 120.500 -0.209 0.000 2.148 144 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 144 R C -0.058 176.268 176.300 0.044 0.000 1.103 144 R CA 0.967 56.885 56.100 -0.303 0.000 0.983 144 R CB -0.372 29.419 30.300 -0.848 0.000 0.874 144 R HN 0.423 nan 8.270 nan 0.000 0.451 145 E N 0.551 120.724 120.200 -0.044 0.000 2.383 145 E HA 0.148 4.497 4.350 -0.000 0.000 0.257 145 E C -1.139 175.437 176.600 -0.039 0.000 1.079 145 E CA 0.545 56.907 56.400 -0.063 0.000 0.934 145 E CB 1.226 30.849 29.700 -0.127 0.000 0.978 145 E HN 0.355 nan 8.360 nan 0.000 0.462 146 A N 3.993 126.808 122.820 -0.009 0.000 2.491 146 A HA 0.464 4.784 4.320 -0.000 0.000 0.293 146 A C -0.984 176.564 177.584 -0.060 0.000 1.047 146 A CA -0.878 51.136 52.037 -0.038 0.000 0.735 146 A CB 1.145 20.048 19.000 -0.161 0.000 1.281 146 A HN 0.399 nan 8.150 nan 0.000 0.398 147 K N 2.831 123.189 120.400 -0.070 0.000 2.389 147 K HA 0.573 4.893 4.320 -0.000 0.000 0.261 147 K C -0.938 175.613 176.600 -0.082 0.000 1.014 147 K CA -0.352 55.901 56.287 -0.056 0.000 0.920 147 K CB 0.991 33.464 32.500 -0.044 0.000 1.149 147 K HN 0.502 nan 8.250 nan 0.000 0.444 148 V N 3.987 123.849 119.914 -0.087 0.000 2.649 148 V HA 0.189 4.309 4.120 -0.000 0.000 0.292 148 V C -0.140 175.871 176.094 -0.139 0.000 1.055 148 V CA -0.301 61.906 62.300 -0.155 0.000 1.023 148 V CB 1.296 33.017 31.823 -0.171 0.000 0.992 148 V HN 0.783 nan 8.190 nan 0.000 0.480 149 Q N 3.235 122.908 119.800 -0.212 0.000 2.295 149 Q HA 0.293 4.633 4.340 -0.000 0.000 0.259 149 Q C -1.745 174.177 176.000 -0.129 0.000 0.966 149 Q CA -0.549 55.192 55.803 -0.103 0.000 0.763 149 Q CB 1.226 29.934 28.738 -0.050 0.000 1.283 149 Q HN 0.760 nan 8.270 nan 0.000 0.445 150 W N 3.466 124.788 121.300 0.036 0.000 2.238 150 W HA 0.346 5.006 4.660 -0.000 0.000 0.321 150 W C 0.191 176.723 176.519 0.022 0.000 1.293 150 W CA -0.146 57.228 57.345 0.048 0.000 1.204 150 W CB 0.851 30.351 29.460 0.067 0.000 1.167 150 W HN 0.248 nan 8.180 nan 0.000 0.553 151 K N 2.398 122.965 120.400 0.277 0.000 2.443 151 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 151 K C -1.484 175.165 176.600 0.082 0.000 0.933 151 K CA -0.958 55.406 56.287 0.128 0.000 0.792 151 K CB 2.391 34.921 32.500 0.050 0.000 1.185 151 K HN 0.137 nan 8.250 nan 0.000 0.425 152 V N 3.308 123.202 119.914 -0.032 0.000 2.407 152 V HA 0.134 4.254 4.120 -0.000 0.000 0.291 152 V C -0.525 175.460 176.094 -0.182 0.000 1.018 152 V CA -0.654 61.516 62.300 -0.216 0.000 0.842 152 V CB 1.393 32.988 31.823 -0.379 0.000 0.996 152 V HN 0.882 nan 8.190 nan 0.000 0.426 153 D N 3.797 124.082 120.400 -0.191 0.000 2.772 153 D HA -0.193 4.446 4.640 -0.000 0.000 0.233 153 D C 0.712 176.977 176.300 -0.059 0.000 1.143 153 D CA 1.322 55.261 54.000 -0.101 0.000 0.700 153 D CB -1.109 39.679 40.800 -0.020 0.000 1.076 153 D HN 0.937 nan 8.370 nan 0.000 0.430 154 N N -1.509 117.156 118.700 -0.058 0.000 2.740 154 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 154 N C -1.021 174.478 175.510 -0.017 0.000 1.062 154 N CA 1.288 54.319 53.050 -0.031 0.000 0.704 154 N CB -0.874 37.596 38.487 -0.028 0.000 0.968 154 N HN 0.641 nan 8.380 nan 0.000 0.547 155 A N 0.505 123.314 122.820 -0.017 0.000 2.357 155 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 155 A C -0.049 177.542 177.584 0.011 0.000 1.121 155 A CA -0.660 51.375 52.037 -0.004 0.000 0.742 155 A CB 1.033 20.031 19.000 -0.004 0.000 1.181 155 A HN 0.264 nan 8.150 nan 0.000 0.454 156 L N 1.780 123.017 121.223 0.023 0.000 2.529 156 L HA 0.112 4.452 4.340 -0.000 0.000 0.287 156 L C 0.196 177.096 176.870 0.050 0.000 1.241 156 L CA 1.444 56.310 54.840 0.043 0.000 0.857 156 L CB 0.396 42.476 42.059 0.034 0.000 1.113 156 L HN 0.835 nan 8.230 nan 0.000 0.504 157 Q N 2.210 122.061 119.800 0.085 0.000 2.345 157 Q HA 0.555 4.895 4.340 -0.000 0.000 0.275 157 Q C -1.347 174.715 176.000 0.104 0.000 1.063 157 Q CA -0.667 55.184 55.803 0.080 0.000 0.819 157 Q CB 2.498 31.279 28.738 0.073 0.000 1.356 157 Q HN 0.626 nan 8.270 nan 0.000 0.418 158 S N -0.610 115.135 115.700 0.075 0.000 2.537 158 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 158 S C 0.149 174.783 174.600 0.056 0.000 1.142 158 S CA 0.112 58.359 58.200 0.079 0.000 0.870 158 S CB 1.788 65.028 63.200 0.068 0.000 1.112 158 S HN 1.007 nan 8.310 nan 0.000 0.466 159 G N 2.218 111.053 108.800 0.058 0.000 2.238 159 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 159 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 159 G C 0.131 175.049 174.900 0.030 0.000 0.996 159 G CA 0.260 45.385 45.100 0.042 0.000 0.632 159 G HN 0.853 nan 8.290 nan 0.000 0.503 160 N N 0.422 119.133 118.700 0.019 0.000 2.235 160 N HA 0.366 5.105 4.740 -0.000 0.000 0.231 160 N C 0.182 175.664 175.510 -0.046 0.000 1.177 160 N CA 0.622 53.662 53.050 -0.017 0.000 0.874 160 N CB 0.475 38.938 38.487 -0.039 0.000 1.097 160 N HN 0.882 nan 8.380 nan 0.000 0.518 161 S N -0.854 114.857 115.700 0.018 0.000 2.605 161 S HA 0.395 4.864 4.470 -0.000 0.000 0.308 161 S C -0.862 173.810 174.600 0.120 0.000 1.113 161 S CA -0.799 57.439 58.200 0.063 0.000 1.049 161 S CB 2.023 65.358 63.200 0.225 0.000 1.001 161 S HN 0.198 nan 8.310 nan 0.000 0.480 162 Q N 2.236 122.100 119.800 0.107 0.000 2.368 162 Q HA 0.341 4.681 4.340 -0.000 0.000 0.263 162 Q C -0.618 175.459 176.000 0.127 0.000 1.009 162 Q CA -0.340 55.523 55.803 0.101 0.000 0.818 162 Q CB 1.060 29.837 28.738 0.064 0.000 1.239 162 Q HN 0.787 nan 8.270 nan 0.000 0.464 163 E N 1.071 121.350 120.200 0.131 0.000 2.342 163 E HA 0.460 4.810 4.350 -0.000 0.000 0.257 163 E C -0.892 175.773 176.600 0.108 0.000 1.150 163 E CA -0.514 55.967 56.400 0.135 0.000 0.926 163 E CB 1.582 31.357 29.700 0.125 0.000 1.074 163 E HN 0.343 nan 8.360 nan 0.000 0.449 164 S N 0.552 116.319 115.700 0.113 0.000 2.605 164 S HA 0.282 4.752 4.470 -0.000 0.000 0.279 164 S C -1.426 173.240 174.600 0.110 0.000 1.166 164 S CA -0.699 57.559 58.200 0.097 0.000 0.975 164 S CB 0.796 64.046 63.200 0.083 0.000 1.111 164 S HN 0.234 nan 8.310 nan 0.000 0.465 165 V N 4.267 124.242 119.914 0.103 0.000 2.630 165 V HA 0.655 4.775 4.120 -0.000 0.000 0.305 165 V C 0.894 177.055 176.094 0.111 0.000 1.046 165 V CA -0.577 61.794 62.300 0.119 0.000 0.934 165 V CB 1.886 33.766 31.823 0.095 0.000 1.003 165 V HN 0.972 nan 8.190 nan 0.000 0.451 166 T N 0.661 115.291 114.554 0.127 0.000 2.874 166 T HA 0.402 4.752 4.350 -0.000 0.000 0.281 166 T C -0.065 174.724 174.700 0.149 0.000 0.994 166 T CA -0.763 61.399 62.100 0.105 0.000 1.015 166 T CB 0.977 69.885 68.868 0.067 0.000 1.028 166 T HN 0.576 nan 8.240 nan 0.000 0.523 167 E N 1.185 121.441 120.200 0.094 0.000 2.398 167 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 167 E C 0.262 176.870 176.600 0.012 0.000 1.046 167 E CA -0.069 56.385 56.400 0.090 0.000 0.908 167 E CB 0.518 30.241 29.700 0.038 0.000 0.963 167 E HN 0.732 nan 8.360 nan 0.000 0.431 168 Q N 2.134 121.903 119.800 -0.051 0.000 2.263 168 Q HA -0.109 4.231 4.340 -0.000 0.000 0.289 168 Q C -0.250 175.604 176.000 -0.244 0.000 1.061 168 Q CA -0.059 55.499 55.803 -0.409 0.000 0.927 168 Q CB 0.494 28.971 28.738 -0.435 0.000 1.154 168 Q HN 0.271 nan 8.270 nan 0.000 0.378 169 D N 1.996 122.237 120.400 -0.264 0.000 2.493 169 D HA -0.070 4.570 4.640 -0.000 0.000 0.240 169 D C 0.050 176.266 176.300 -0.140 0.000 1.142 169 D CA 0.285 54.189 54.000 -0.161 0.000 0.872 169 D CB 0.773 41.485 40.800 -0.147 0.000 1.173 169 D HN 0.571 nan 8.370 nan 0.000 0.467 170 S N 2.763 118.404 115.700 -0.098 0.000 2.859 170 S HA 0.087 4.557 4.470 -0.000 0.000 0.245 170 S C 0.859 175.415 174.600 -0.074 0.000 1.008 170 S CA -0.179 57.972 58.200 -0.082 0.000 1.089 170 S CB 0.330 63.493 63.200 -0.061 0.000 0.798 170 S HN 0.593 nan 8.310 nan 0.000 0.477 171 K N 1.047 121.396 120.400 -0.084 0.000 2.755 171 K HA 0.061 4.380 4.320 -0.000 0.000 0.214 171 K C 0.271 176.822 176.600 -0.082 0.000 1.572 171 K CA 0.822 57.066 56.287 -0.071 0.000 1.020 171 K CB 0.010 32.475 32.500 -0.058 0.000 1.905 171 K HN 0.350 nan 8.250 nan 0.000 0.467 172 D N -0.141 120.203 120.400 -0.093 0.000 2.349 172 D HA 0.120 4.759 4.640 -0.000 0.000 0.214 172 D C -0.263 175.948 176.300 -0.149 0.000 1.063 172 D CA 0.231 54.170 54.000 -0.102 0.000 0.847 172 D CB 0.768 41.522 40.800 -0.077 0.000 0.933 172 D HN 0.132 nan 8.370 nan 0.000 0.513 173 S N -0.624 114.971 115.700 -0.175 0.000 3.698 173 S HA -0.166 4.304 4.470 -0.000 0.000 0.338 173 S C 0.457 174.882 174.600 -0.292 0.000 1.089 173 S CA 0.931 58.988 58.200 -0.238 0.000 0.991 173 S CB -2.458 60.601 63.200 -0.236 0.000 0.909 173 S HN 0.834 nan 8.310 nan 0.000 0.485 174 T N -1.637 112.745 114.554 -0.286 0.000 2.910 174 T HA 0.804 5.154 4.350 -0.000 0.000 0.279 174 T C -0.281 174.089 174.700 -0.550 0.000 0.989 174 T CA -0.641 61.289 62.100 -0.283 0.000 0.968 174 T CB 1.101 69.883 68.868 -0.143 0.000 1.135 174 T HN 0.157 nan 8.240 nan 0.000 0.562 175 Y N -0.889 119.148 120.300 -0.439 0.000 2.630 175 Y HA 0.684 5.234 4.550 -0.000 0.000 0.337 175 Y C 0.226 175.708 175.900 -0.696 0.000 1.051 175 Y CA -0.985 56.754 58.100 -0.601 0.000 1.121 175 Y CB 2.526 40.516 38.460 -0.783 0.000 1.299 175 Y HN 0.772 nan 8.280 nan 0.000 0.498 176 S N 1.554 117.173 115.700 -0.136 0.000 2.572 176 S HA 0.546 5.016 4.470 -0.000 0.000 0.274 176 S C -1.747 173.002 174.600 0.248 0.000 1.150 176 S CA -0.647 57.613 58.200 0.099 0.000 0.944 176 S CB 1.396 64.649 63.200 0.088 0.000 1.071 176 S HN 0.557 nan 8.310 nan 0.000 0.479 177 L N 2.511 123.982 121.223 0.414 0.000 2.346 177 L HA 0.780 5.120 4.340 -0.000 0.000 0.276 177 L C -0.537 176.470 176.870 0.229 0.000 1.006 177 L CA -0.186 54.840 54.840 0.311 0.000 0.817 177 L CB 1.864 44.131 42.059 0.347 0.000 1.272 177 L HN 0.658 nan 8.230 nan 0.000 0.421 178 S N 2.748 118.557 115.700 0.183 0.000 2.594 178 S HA 0.379 4.849 4.470 -0.000 0.000 0.322 178 S C -0.727 173.988 174.600 0.192 0.000 1.085 178 S CA -0.419 57.886 58.200 0.176 0.000 1.116 178 S CB 1.084 64.363 63.200 0.131 0.000 0.979 178 S HN 0.622 nan 8.310 nan 0.000 0.465 179 S N 4.223 120.070 115.700 0.245 0.000 2.420 179 S HA 0.526 4.996 4.470 -0.000 0.000 0.313 179 S C -0.410 174.486 174.600 0.493 0.000 1.079 179 S CA -0.370 58.036 58.200 0.344 0.000 1.104 179 S CB 0.300 63.688 63.200 0.313 0.000 0.969 179 S HN 0.727 nan 8.310 nan 0.000 0.471 180 T N 6.092 120.837 114.554 0.317 0.000 2.756 180 T HA 0.373 4.723 4.350 -0.000 0.000 0.290 180 T C -0.621 174.068 174.700 -0.018 0.000 0.985 180 T CA -0.422 61.780 62.100 0.170 0.000 0.955 180 T CB 0.837 69.751 68.868 0.077 0.000 0.930 180 T HN 0.528 nan 8.240 nan 0.000 0.451 181 L N 4.528 125.548 121.223 -0.339 0.000 2.255 181 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 181 L C -0.045 176.613 176.870 -0.354 0.000 1.046 181 L CA 0.127 54.589 54.840 -0.631 0.000 0.816 181 L CB 0.645 41.796 42.059 -1.514 0.000 1.197 181 L HN 0.541 nan 8.230 nan 0.000 0.427 182 T N 6.745 121.171 114.554 -0.213 0.000 2.744 182 T HA 0.617 4.967 4.350 -0.000 0.000 0.291 182 T C -0.165 174.472 174.700 -0.106 0.000 0.957 182 T CA -0.204 61.813 62.100 -0.139 0.000 1.002 182 T CB 0.450 69.268 68.868 -0.084 0.000 0.919 182 T HN 0.435 nan 8.240 nan 0.000 0.468 183 L N 2.032 123.202 121.223 -0.088 0.000 2.327 183 L HA 0.624 4.964 4.340 -0.000 0.000 0.258 183 L C 0.466 177.334 176.870 -0.003 0.000 1.024 183 L CA -1.229 53.602 54.840 -0.016 0.000 0.825 183 L CB 2.223 44.316 42.059 0.056 0.000 1.386 183 L HN 0.628 nan 8.230 nan 0.000 0.417 184 S N -0.683 115.043 115.700 0.043 0.000 2.586 184 S HA 0.205 4.674 4.470 -0.000 0.000 0.274 184 S C 0.694 175.349 174.600 0.091 0.000 1.281 184 S CA -0.634 57.593 58.200 0.044 0.000 1.035 184 S CB 1.793 65.022 63.200 0.048 0.000 0.962 184 S HN 0.749 nan 8.310 nan 0.000 0.512 185 K N 1.649 122.087 120.400 0.063 0.000 2.044 185 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 185 K C 2.186 178.884 176.600 0.163 0.000 1.049 185 K CA 1.565 57.917 56.287 0.108 0.000 0.927 185 K CB -0.926 31.608 32.500 0.058 0.000 0.713 185 K HN 0.821 nan 8.250 nan 0.000 0.443 186 A N 1.039 123.924 122.820 0.108 0.000 1.978 186 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 186 A C 1.837 179.492 177.584 0.117 0.000 1.170 186 A CA 2.151 54.245 52.037 0.095 0.000 0.636 186 A CB -0.534 18.503 19.000 0.063 0.000 0.810 186 A HN 0.539 nan 8.150 nan 0.000 0.448 187 D N -2.675 117.816 120.400 0.151 0.000 2.333 187 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 187 D C 1.417 177.898 176.300 0.303 0.000 0.984 187 D CA 0.460 54.576 54.000 0.192 0.000 0.873 187 D CB -0.182 40.723 40.800 0.175 0.000 0.935 187 D HN 0.522 nan 8.370 nan 0.000 0.521 188 Y N 1.003 121.402 120.300 0.166 0.000 2.475 188 Y HA 0.049 4.598 4.550 -0.000 0.000 0.289 188 Y C 1.784 177.823 175.900 0.232 0.000 1.121 188 Y CA 0.957 59.191 58.100 0.224 0.000 1.257 188 Y CB 0.346 38.865 38.460 0.098 0.000 1.026 188 Y HN -0.131 nan 8.280 nan 0.000 0.555 189 E N 0.320 120.613 120.200 0.155 0.000 2.107 189 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 189 E C 1.920 178.507 176.600 -0.021 0.000 0.982 189 E CA 0.696 57.128 56.400 0.052 0.000 0.809 189 E CB -0.045 29.704 29.700 0.082 0.000 0.756 189 E HN 0.376 nan 8.360 nan 0.000 0.459 190 K N 0.684 121.069 120.400 -0.025 0.000 1.985 190 K HA -0.053 4.267 4.320 -0.000 0.000 0.210 190 K C 1.284 177.747 176.600 -0.228 0.000 1.047 190 K CA 0.966 57.164 56.287 -0.148 0.000 0.932 190 K CB -0.783 31.576 32.500 -0.235 0.000 0.716 190 K HN 0.342 nan 8.250 nan 0.000 0.439 191 H N 0.415 119.414 119.070 -0.119 0.000 2.671 191 H HA 0.034 4.590 4.556 -0.000 0.000 0.372 191 H C 1.370 176.512 175.328 -0.311 0.000 1.227 191 H CA 0.592 56.496 56.048 -0.240 0.000 1.426 191 H CB 1.422 30.979 29.762 -0.342 0.000 1.480 191 H HN 0.082 nan 8.280 nan 0.000 0.611 192 K N 0.777 121.029 120.400 -0.247 0.000 2.354 192 K HA 0.134 4.454 4.320 -0.000 0.000 0.210 192 K C -0.190 176.194 176.600 -0.360 0.000 1.184 192 K CA 0.168 56.317 56.287 -0.229 0.000 0.880 192 K CB 0.656 33.070 32.500 -0.143 0.000 1.328 192 K HN 0.234 nan 8.250 nan 0.000 0.466 193 V N 2.835 122.493 119.914 -0.426 0.000 2.407 193 V HA 0.282 4.401 4.120 -0.000 0.000 0.278 193 V C -1.189 174.529 176.094 -0.627 0.000 1.037 193 V CA -0.526 61.526 62.300 -0.414 0.000 0.900 193 V CB 0.716 32.403 31.823 -0.227 0.000 0.983 193 V HN 0.162 nan 8.190 nan 0.000 0.459 194 Y N 2.844 122.863 120.300 -0.468 0.000 2.364 194 Y HA 0.793 5.342 4.550 -0.000 0.000 0.340 194 Y C 0.279 176.124 175.900 -0.093 0.000 0.975 194 Y CA -0.532 57.395 58.100 -0.288 0.000 1.089 194 Y CB 2.150 40.385 38.460 -0.376 0.000 1.192 194 Y HN 0.744 nan 8.280 nan 0.000 0.454 195 A N 1.309 124.286 122.820 0.261 0.000 2.574 195 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 195 A C -1.349 176.308 177.584 0.121 0.000 1.062 195 A CA -0.845 51.302 52.037 0.183 0.000 0.686 195 A CB 0.621 19.653 19.000 0.054 0.000 1.285 195 A HN 1.023 nan 8.150 nan 0.000 0.403 196 c N 0.735 119.258 118.600 -0.130 0.000 2.316 196 c HA 0.762 5.332 4.570 -0.000 0.000 0.324 196 c C -0.142 173.772 174.090 -0.293 0.000 1.226 196 c CA -0.637 55.407 56.329 -0.476 0.000 1.450 196 c CB -0.024 41.835 42.510 -1.085 0.000 2.123 196 c HN 0.961 nan 8.230 nan 0.000 0.454 197 E N 2.853 122.921 120.200 -0.220 0.000 2.180 197 E HA 0.468 4.818 4.350 -0.000 0.000 0.283 197 E C -0.754 175.745 176.600 -0.168 0.000 1.061 197 E CA -0.197 56.114 56.400 -0.150 0.000 0.861 197 E CB 0.912 30.557 29.700 -0.092 0.000 1.056 197 E HN 0.725 nan 8.360 nan 0.000 0.407 198 V N 4.498 124.320 119.914 -0.153 0.000 2.435 198 V HA 0.331 4.451 4.120 -0.000 0.000 0.290 198 V C 0.077 176.109 176.094 -0.104 0.000 1.030 198 V CA -0.575 61.635 62.300 -0.150 0.000 0.881 198 V CB 1.636 33.355 31.823 -0.173 0.000 0.983 198 V HN 0.838 nan 8.190 nan 0.000 0.445 199 T N 1.309 115.811 114.554 -0.087 0.000 2.840 199 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 199 T C -0.860 173.826 174.700 -0.023 0.000 0.991 199 T CA -0.599 61.470 62.100 -0.053 0.000 0.964 199 T CB 1.296 70.131 68.868 -0.055 0.000 0.954 199 T HN 0.768 nan 8.240 nan 0.000 0.438 200 H N 1.913 120.912 119.070 -0.119 0.000 2.928 200 H HA 0.329 4.885 4.556 -0.001 0.000 0.371 200 H C 0.556 175.847 175.328 -0.061 0.000 1.186 200 H CA -0.569 55.407 56.048 -0.119 0.000 1.134 200 H CB 2.691 32.350 29.762 -0.172 0.000 1.824 200 H HN 0.815 nan 8.280 nan 0.000 0.554 201 Q N 1.871 121.342 119.800 -0.548 0.000 2.226 201 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 201 Q C 1.049 177.052 176.000 0.004 0.000 0.975 201 Q CA 1.741 57.396 55.803 -0.246 0.000 0.866 201 Q CB -0.156 28.399 28.738 -0.305 0.000 0.915 201 Q HN 0.787 nan 8.270 nan 0.000 0.440 202 G N 0.100 109.056 108.800 0.261 0.000 3.141 202 G HA2 0.226 4.186 3.960 -0.000 0.000 0.218 202 G HA3 0.226 4.186 3.960 -0.000 0.000 0.218 202 G C -0.043 174.943 174.900 0.145 0.000 1.170 202 G CA -0.323 44.923 45.100 0.243 0.000 0.769 202 G HN 0.148 nan 8.290 nan 0.000 0.546 203 L N 1.320 122.610 121.223 0.111 0.000 2.305 203 L HA 0.352 4.692 4.340 -0.000 0.000 0.284 203 L C 1.605 178.486 176.870 0.019 0.000 1.013 203 L CA -1.168 53.700 54.840 0.046 0.000 0.819 203 L CB 1.910 43.986 42.059 0.028 0.000 1.227 203 L HN 0.113 nan 8.230 nan 0.000 0.417 204 R N 1.152 121.658 120.500 0.010 0.000 2.237 204 R HA 0.007 4.347 4.340 -0.000 0.000 0.219 204 R C 0.160 176.455 176.300 -0.007 0.000 1.080 204 R CA 0.513 56.614 56.100 0.002 0.000 0.995 204 R CB -0.354 29.947 30.300 0.002 0.000 0.875 204 R HN 0.603 nan 8.270 nan 0.000 0.462 205 S N -0.453 115.240 115.700 -0.012 0.000 2.537 205 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 205 S C -3.156 171.428 174.600 -0.028 0.000 1.148 205 S CA -1.692 56.497 58.200 -0.020 0.000 0.868 205 S CB 2.495 65.683 63.200 -0.019 0.000 1.115 205 S HN -0.134 nan 8.310 nan 0.000 0.461 206 P HA 0.151 nan 4.420 nan 0.000 0.257 206 P C -0.558 176.709 177.300 -0.054 0.000 1.189 206 P CA -0.053 63.020 63.100 -0.045 0.000 0.780 206 P CB 0.110 31.784 31.700 -0.044 0.000 0.772 207 V N 4.767 124.640 119.914 -0.067 0.000 2.614 207 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 207 V C 0.727 176.767 176.094 -0.089 0.000 1.049 207 V CA 0.530 62.783 62.300 -0.079 0.000 1.038 207 V CB 0.976 32.741 31.823 -0.097 0.000 0.980 207 V HN 0.482 nan 8.190 nan 0.000 0.481 208 T N 5.541 120.049 114.554 -0.077 0.000 2.930 208 T HA 0.355 4.705 4.350 -0.000 0.000 0.313 208 T C -0.442 174.222 174.700 -0.059 0.000 1.019 208 T CA -0.807 61.251 62.100 -0.072 0.000 1.004 208 T CB 0.744 69.581 68.868 -0.051 0.000 0.987 208 T HN 0.428 nan 8.240 nan 0.000 0.456 209 K N 2.720 123.080 120.400 -0.065 0.000 2.185 209 K HA 0.725 5.045 4.320 -0.000 0.000 0.269 209 K C 0.132 176.761 176.600 0.049 0.000 0.987 209 K CA -0.511 55.758 56.287 -0.030 0.000 0.865 209 K CB 1.761 34.220 32.500 -0.068 0.000 1.090 209 K HN 0.760 nan 8.250 nan 0.000 0.450 210 S N 1.369 117.128 115.700 0.097 0.000 2.697 210 S HA 0.863 5.333 4.470 -0.000 0.000 0.289 210 S C -0.835 173.939 174.600 0.289 0.000 1.149 210 S CA -0.944 57.354 58.200 0.163 0.000 0.850 210 S CB 1.326 64.558 63.200 0.053 0.000 1.151 210 S HN 0.509 nan 8.310 nan 0.000 0.491 211 F N -1.078 118.947 119.950 0.126 0.000 2.650 211 F HA 0.694 5.221 4.527 -0.000 0.000 0.310 211 F C -1.810 174.083 175.800 0.155 0.000 1.112 211 F CA -1.044 57.030 58.000 0.124 0.000 0.986 211 F CB 0.781 39.860 39.000 0.132 0.000 1.285 211 F HN 0.439 nan 8.300 nan 0.000 0.440 212 N N 2.968 121.749 118.700 0.135 0.000 2.419 212 N HA 0.260 5.000 4.740 -0.000 0.000 0.264 212 N C -0.518 175.099 175.510 0.178 0.000 1.031 212 N CA -0.596 52.479 53.050 0.042 0.000 0.951 212 N CB 1.369 39.882 38.487 0.044 0.000 1.101 212 N HN 0.807 nan 8.380 nan 0.000 0.488 213 R N 1.496 122.069 120.500 0.122 0.000 2.619 213 R HA 0.136 4.475 4.340 -0.000 0.000 0.268 213 R C 1.047 177.455 176.300 0.180 0.000 0.990 213 R CA 1.394 57.633 56.100 0.231 0.000 1.092 213 R CB -0.123 30.231 30.300 0.090 0.000 0.935 213 R HN 0.771 nan 8.270 nan 0.000 0.415 214 G N 3.018 111.947 108.800 0.216 0.000 5.353 214 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.283 214 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.283 214 G C -0.089 174.893 174.900 0.136 0.000 1.457 214 G CA 0.339 45.529 45.100 0.150 0.000 0.951 214 G HN 0.751 nan 8.290 nan 0.000 0.731 215 E N 1.888 122.160 120.200 0.119 0.000 2.366 215 E HA 0.425 4.774 4.350 -0.000 0.000 0.266 215 E C 0.800 177.474 176.600 0.124 0.000 1.015 215 E CA 0.024 56.484 56.400 0.101 0.000 0.906 215 E CB 0.008 29.755 29.700 0.079 0.000 0.979 215 E HN 0.889 nan 8.360 nan 0.000 0.443 216 C N 0.000 119.358 119.300 0.097 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.073 59.018 0.091 0.000 1.963 216 C CB 0.000 27.786 27.740 0.076 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568