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 2b2x_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFTFS RYTMSWVRQA PGKGLEWVAV DATA SEQUENCE ISGGGHTYYL DSVEGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYCTRGFG DATA SEQUENCE DGGYFDVWGQ GTLVTVSSAK TTPPSVYPLA PXXXXXXXSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.067 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 V N -0.443 119.515 119.914 0.072 0.000 2.599 2 V HA 0.372 4.492 4.120 0.000 0.000 0.300 2 V C -0.165 175.988 176.094 0.100 0.000 1.034 2 V CA 0.358 62.733 62.300 0.125 0.000 1.115 2 V CB 0.673 32.481 31.823 -0.025 0.000 0.934 2 V HN 0.832 nan 8.190 nan 0.000 0.485 3 Q N 3.498 123.401 119.800 0.173 0.000 2.435 3 Q HA 0.749 5.089 4.340 0.000 0.000 0.282 3 Q C -1.990 174.088 176.000 0.130 0.000 1.020 3 Q CA -0.860 55.008 55.803 0.109 0.000 0.820 3 Q CB 2.499 31.274 28.738 0.061 0.000 1.436 3 Q HN 0.928 nan 8.270 nan 0.000 0.395 4 L N 1.927 123.197 121.223 0.078 0.000 2.401 4 L HA 0.754 5.094 4.340 0.000 0.000 0.266 4 L C -1.230 175.654 176.870 0.023 0.000 0.991 4 L CA -1.049 53.816 54.840 0.041 0.000 0.818 4 L CB 2.515 44.588 42.059 0.023 0.000 1.321 4 L HN 0.389 nan 8.230 nan 0.000 0.413 5 V N 1.604 121.513 119.914 -0.009 0.000 2.488 5 V HA 0.280 4.400 4.120 0.000 0.000 0.293 5 V C -0.486 175.619 176.094 0.018 0.000 1.027 5 V CA -0.716 61.591 62.300 0.011 0.000 0.862 5 V CB 1.715 33.536 31.823 -0.003 0.000 1.008 5 V HN 0.680 nan 8.190 nan 0.000 0.428 6 E N 2.099 122.340 120.200 0.068 0.000 2.392 6 E HA 0.703 5.053 4.350 0.000 0.000 0.259 6 E C -0.205 176.455 176.600 0.100 0.000 1.108 6 E CA 0.047 56.530 56.400 0.138 0.000 0.916 6 E CB 0.987 30.820 29.700 0.222 0.000 0.989 6 E HN 0.677 nan 8.360 nan 0.000 0.432 7 S N -0.410 115.357 115.700 0.113 0.000 2.565 7 S HA 0.647 5.117 4.470 0.000 0.000 0.269 7 S C 0.303 174.912 174.600 0.015 0.000 1.153 7 S CA -0.417 57.810 58.200 0.045 0.000 0.835 7 S CB 1.881 65.095 63.200 0.024 0.000 1.122 7 S HN 0.800 nan 8.310 nan 0.000 0.462 8 G N 0.431 109.217 108.800 -0.023 0.000 2.201 8 G HA2 -0.093 3.867 3.960 0.000 0.000 0.212 8 G HA3 -0.093 3.867 3.960 0.000 0.000 0.212 8 G C 0.469 175.308 174.900 -0.103 0.000 0.994 8 G CA -0.081 44.980 45.100 -0.065 0.000 0.644 8 G HN 1.199 nan 8.290 nan 0.000 0.508 9 G N -0.129 108.619 108.800 -0.087 0.000 2.664 9 G HA2 0.712 4.672 3.960 0.000 0.000 0.242 9 G HA3 0.712 4.672 3.960 0.000 0.000 0.242 9 G C 0.602 175.452 174.900 -0.083 0.000 1.225 9 G CA 1.005 46.045 45.100 -0.099 0.000 0.849 9 G HN 1.758 nan 8.290 nan 0.000 0.581 10 G N -1.043 107.708 108.800 -0.082 0.000 2.324 10 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 10 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 10 G C -1.587 173.278 174.900 -0.058 0.000 1.297 10 G CA -0.592 44.466 45.100 -0.070 0.000 0.853 10 G HN 1.202 nan 8.290 nan 0.000 0.535 11 L N 0.498 121.695 121.223 -0.043 0.000 2.331 11 L HA 0.824 5.164 4.340 0.000 0.000 0.278 11 L C 0.003 176.879 176.870 0.010 0.000 1.106 11 L CA -0.537 54.301 54.840 -0.002 0.000 0.824 11 L CB 1.210 43.285 42.059 0.026 0.000 1.142 11 L HN 1.122 nan 8.230 nan 0.000 0.443 12 V N 5.461 125.390 119.914 0.026 0.000 2.932 12 V HA 0.441 4.561 4.120 0.000 0.000 0.307 12 V C -0.571 175.546 176.094 0.038 0.000 1.147 12 V CA -0.596 61.711 62.300 0.012 0.000 0.951 12 V CB 2.282 34.087 31.823 -0.029 0.000 1.031 12 V HN 0.933 nan 8.190 nan 0.000 0.426 13 Q N 5.096 124.915 119.800 0.032 0.000 2.368 13 Q HA 0.364 4.704 4.340 0.000 0.000 0.237 13 Q C -2.425 173.592 176.000 0.028 0.000 0.987 13 Q CA -1.560 54.265 55.803 0.037 0.000 0.896 13 Q CB 0.776 29.530 28.738 0.026 0.000 1.241 13 Q HN 0.534 nan 8.270 nan 0.000 0.485 14 P HA -0.048 nan 4.420 nan 0.000 0.264 14 P C 0.316 177.627 177.300 0.018 0.000 1.193 14 P CA 1.113 64.230 63.100 0.028 0.000 0.763 14 P CB 0.406 32.121 31.700 0.025 0.000 0.810 15 G N 1.913 110.724 108.800 0.018 0.000 2.195 15 G HA2 -0.157 3.803 3.960 0.000 0.000 0.246 15 G HA3 -0.157 3.803 3.960 0.000 0.000 0.246 15 G C 0.631 175.532 174.900 0.003 0.000 0.984 15 G CA -0.178 44.928 45.100 0.010 0.000 0.633 15 G HN 0.870 nan 8.290 nan 0.000 0.525 16 G N -0.437 108.363 108.800 0.001 0.000 2.588 16 G HA2 0.615 4.575 3.960 0.000 0.000 0.281 16 G HA3 0.615 4.575 3.960 0.000 0.000 0.281 16 G C 0.061 174.943 174.900 -0.030 0.000 1.236 16 G CA 0.847 45.938 45.100 -0.014 0.000 0.969 16 G HN 1.163 nan 8.290 nan 0.000 0.504 17 S N -1.704 113.965 115.700 -0.051 0.000 2.600 17 S HA 0.760 5.230 4.470 0.000 0.000 0.300 17 S C -1.361 173.169 174.600 -0.118 0.000 1.087 17 S CA -0.571 57.579 58.200 -0.083 0.000 0.965 17 S CB 1.457 64.613 63.200 -0.073 0.000 1.089 17 S HN 0.705 nan 8.310 nan 0.000 0.496 18 L N 2.607 123.722 121.223 -0.180 0.000 2.549 18 L HA 0.586 4.926 4.340 0.000 0.000 0.259 18 L C -1.014 175.694 176.870 -0.270 0.000 0.934 18 L CA -0.221 54.492 54.840 -0.210 0.000 0.865 18 L CB 2.086 43.998 42.059 -0.244 0.000 1.352 18 L HN 0.789 nan 8.230 nan 0.000 0.410 19 R N 4.638 125.009 120.500 -0.214 0.000 2.360 19 R HA 0.733 5.073 4.340 0.000 0.000 0.318 19 R C -1.540 174.651 176.300 -0.182 0.000 0.950 19 R CA -0.580 55.402 56.100 -0.198 0.000 0.837 19 R CB 0.886 31.121 30.300 -0.109 0.000 1.165 19 R HN 0.712 nan 8.270 nan 0.000 0.458 20 L N 2.686 123.740 121.223 -0.281 0.000 2.360 20 L HA 0.546 4.886 4.340 0.000 0.000 0.271 20 L C 0.104 176.974 176.870 -0.001 0.000 1.057 20 L CA -0.712 53.975 54.840 -0.256 0.000 0.803 20 L CB 1.816 43.475 42.059 -0.667 0.000 1.207 20 L HN 0.741 nan 8.230 nan 0.000 0.445 21 S N 0.287 116.064 115.700 0.129 0.000 2.588 21 S HA 0.631 5.101 4.470 0.000 0.000 0.275 21 S C -1.154 173.547 174.600 0.168 0.000 1.130 21 S CA -0.817 57.444 58.200 0.102 0.000 0.855 21 S CB 1.999 65.191 63.200 -0.015 0.000 1.116 21 S HN 0.745 nan 8.310 nan 0.000 0.472 22 C N 2.201 121.493 119.300 -0.013 0.000 2.516 22 C HA 0.840 5.300 4.460 0.000 0.000 0.338 22 C C 0.001 174.858 174.990 -0.221 0.000 1.132 22 C CA 0.102 59.071 59.018 -0.081 0.000 1.310 22 C CB 0.001 27.619 27.740 -0.203 0.000 1.898 22 C HN 1.311 nan 8.230 nan 0.000 0.452 23 A N 4.475 127.183 122.820 -0.186 0.000 2.274 23 A HA 0.846 5.166 4.320 0.000 0.000 0.309 23 A C 0.149 177.594 177.584 -0.232 0.000 1.226 23 A CA 0.170 52.059 52.037 -0.248 0.000 0.853 23 A CB 0.732 19.629 19.000 -0.172 0.000 1.146 23 A HN 1.827 nan 8.150 nan 0.000 0.518 24 A N 2.070 124.669 122.820 -0.369 0.000 2.320 24 A HA 0.919 5.239 4.320 0.000 0.000 0.334 24 A C 0.163 177.534 177.584 -0.355 0.000 1.147 24 A CA 0.114 51.970 52.037 -0.302 0.000 0.820 24 A CB 0.966 19.731 19.000 -0.391 0.000 1.218 24 A HN 2.188 nan 8.150 nan 0.000 0.482 25 S N -0.993 114.555 115.700 -0.254 0.000 2.567 25 S HA 0.667 5.137 4.470 0.000 0.000 0.270 25 S C 0.317 174.892 174.600 -0.042 0.000 1.152 25 S CA 0.188 58.267 58.200 -0.202 0.000 0.835 25 S CB 0.946 64.086 63.200 -0.100 0.000 1.115 25 S HN 2.666 nan 8.310 nan 0.000 0.459 26 G N 0.174 108.960 108.800 -0.023 0.000 2.176 26 G HA2 -0.068 3.892 3.960 0.000 0.000 0.253 26 G HA3 -0.068 3.892 3.960 0.000 0.000 0.253 26 G C -0.196 174.844 174.900 0.234 0.000 0.979 26 G CA 0.680 45.848 45.100 0.112 0.000 0.641 26 G HN 2.031 nan 8.290 nan 0.000 0.530 27 F N -2.483 117.457 119.950 -0.017 0.000 2.711 27 F HA 0.720 5.247 4.527 0.000 0.000 0.313 27 F C -0.015 175.829 175.800 0.074 0.000 1.141 27 F CA -0.903 57.094 58.000 -0.005 0.000 0.941 27 F CB 0.533 39.437 39.000 -0.162 0.000 1.349 27 F HN -0.048 nan 8.300 nan 0.000 0.464 28 T N 3.248 117.994 114.554 0.319 0.000 4.104 28 T HA 0.067 4.417 4.350 0.000 0.000 0.285 28 T C 0.924 175.839 174.700 0.358 0.000 1.346 28 T CA 0.018 62.270 62.100 0.255 0.000 1.158 28 T CB -0.981 68.051 68.868 0.274 0.000 1.290 28 T HN 0.585 nan 8.240 nan 0.000 0.975 29 F N 3.353 123.216 119.950 -0.145 0.000 2.063 29 F HA -0.347 4.180 4.527 0.000 0.000 0.296 29 F C 2.499 178.419 175.800 0.200 0.000 1.093 29 F CA 2.473 60.423 58.000 -0.083 0.000 1.229 29 F CB -0.717 38.104 39.000 -0.297 0.000 0.971 29 F HN 0.526 nan 8.300 nan 0.000 0.491 30 S N -0.515 115.228 115.700 0.073 0.000 2.465 30 S HA -0.272 4.198 4.470 0.000 0.000 0.241 30 S C 1.993 176.573 174.600 -0.034 0.000 1.000 30 S CA 1.239 59.408 58.200 -0.051 0.000 0.964 30 S CB -0.727 62.516 63.200 0.071 0.000 0.763 30 S HN 0.589 nan 8.310 nan 0.000 0.512 31 R N -0.424 120.121 120.500 0.075 0.000 2.276 31 R HA 0.267 4.607 4.340 0.000 0.000 0.196 31 R C -0.673 175.536 176.300 -0.152 0.000 0.961 31 R CA 0.164 56.243 56.100 -0.034 0.000 1.024 31 R CB -0.002 30.261 30.300 -0.062 0.000 0.940 31 R HN 0.469 nan 8.270 nan 0.000 0.480 32 Y N -0.285 119.980 120.300 -0.057 0.000 2.387 32 Y HA 0.250 4.800 4.550 0.000 0.000 0.330 32 Y C 0.340 176.178 175.900 -0.103 0.000 1.133 32 Y CA -1.107 56.965 58.100 -0.047 0.000 1.152 32 Y CB 1.630 40.115 38.460 0.041 0.000 1.215 32 Y HN -0.078 nan 8.280 nan 0.000 0.466 33 T N 1.978 116.582 114.554 0.084 0.000 2.817 33 T HA 0.554 4.904 4.350 0.000 0.000 0.293 33 T C -0.194 174.564 174.700 0.095 0.000 0.964 33 T CA -0.880 61.258 62.100 0.063 0.000 1.085 33 T CB 0.209 69.114 68.868 0.062 0.000 0.921 33 T HN 0.406 nan 8.240 nan 0.000 0.502 34 M N 2.627 122.275 119.600 0.079 0.000 2.578 34 M HA 0.608 5.088 4.480 0.000 0.000 0.321 34 M C -0.144 176.225 176.300 0.115 0.000 1.182 34 M CA -0.739 54.605 55.300 0.073 0.000 0.965 34 M CB 1.947 34.579 32.600 0.054 0.000 1.694 34 M HN 0.765 nan 8.290 nan 0.000 0.461 35 S N -0.034 115.691 115.700 0.041 0.000 2.661 35 S HA 0.719 5.189 4.470 0.000 0.000 0.285 35 S C -1.958 172.525 174.600 -0.195 0.000 1.138 35 S CA -0.677 57.587 58.200 0.107 0.000 0.855 35 S CB 1.787 65.208 63.200 0.368 0.000 1.136 35 S HN 0.639 nan 8.310 nan 0.000 0.484 36 W N 1.025 122.295 121.300 -0.050 0.000 2.656 36 W HA 0.701 5.361 4.660 0.000 0.000 0.327 36 W C -1.119 175.282 176.519 -0.196 0.000 1.041 36 W CA -0.464 56.838 57.345 -0.072 0.000 1.229 36 W CB 1.482 30.961 29.460 0.032 0.000 1.397 36 W HN 0.334 nan 8.180 nan 0.000 0.479 37 V N 3.932 123.882 119.914 0.059 0.000 2.735 37 V HA 0.637 4.757 4.120 0.000 0.000 0.310 37 V C -0.320 175.851 176.094 0.129 0.000 1.061 37 V CA -1.284 61.007 62.300 -0.015 0.000 0.913 37 V CB 1.895 33.570 31.823 -0.247 0.000 1.005 37 V HN 0.594 nan 8.190 nan 0.000 0.428 38 R N 2.691 123.190 120.500 -0.001 0.000 2.854 38 R HA 0.848 5.188 4.340 0.000 0.000 0.271 38 R C -0.945 175.353 176.300 -0.003 0.000 0.996 38 R CA -0.940 55.025 56.100 -0.225 0.000 0.961 38 R CB 2.034 31.940 30.300 -0.656 0.000 1.182 38 R HN 0.629 nan 8.270 nan 0.000 0.479 39 Q N 1.662 121.449 119.800 -0.022 0.000 2.350 39 Q HA 0.463 4.803 4.340 0.000 0.000 0.255 39 Q C -1.346 174.673 176.000 0.031 0.000 0.951 39 Q CA -0.559 55.294 55.803 0.084 0.000 0.751 39 Q CB 2.032 30.912 28.738 0.237 0.000 1.296 39 Q HN 0.878 nan 8.270 nan 0.000 0.453 40 A N 4.590 127.428 122.820 0.031 0.000 2.425 40 A HA 0.439 4.759 4.320 0.000 0.000 0.242 40 A C -2.273 175.352 177.584 0.068 0.000 1.077 40 A CA -0.966 51.100 52.037 0.048 0.000 0.781 40 A CB -0.212 18.820 19.000 0.053 0.000 1.020 40 A HN 0.606 nan 8.150 nan 0.000 0.494 41 P HA 0.240 nan 4.420 nan 0.000 0.261 41 P C 0.841 178.189 177.300 0.080 0.000 1.203 41 P CA 1.935 65.088 63.100 0.089 0.000 0.767 41 P CB 0.378 32.144 31.700 0.110 0.000 0.785 42 G N 1.947 110.793 108.800 0.077 0.000 2.143 42 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 42 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 42 G C 0.124 175.060 174.900 0.060 0.000 0.991 42 G CA 0.185 45.325 45.100 0.066 0.000 0.689 42 G HN 0.511 nan 8.290 nan 0.000 0.522 43 K N -0.918 119.520 120.400 0.064 0.000 2.208 43 K HA 0.718 5.038 4.320 0.000 0.000 0.241 43 K C 1.087 177.728 176.600 0.068 0.000 1.087 43 K CA -0.344 55.980 56.287 0.061 0.000 0.883 43 K CB 0.864 33.400 32.500 0.060 0.000 1.360 43 K HN 0.316 nan 8.250 nan 0.000 0.496 44 G N 0.148 108.990 108.800 0.070 0.000 2.563 44 G HA2 0.410 4.370 3.960 0.000 0.000 0.283 44 G HA3 0.410 4.370 3.960 0.000 0.000 0.283 44 G C -0.636 174.327 174.900 0.106 0.000 1.309 44 G CA -0.721 44.428 45.100 0.081 0.000 1.022 44 G HN 0.298 nan 8.290 nan 0.000 0.501 45 L N -0.349 120.953 121.223 0.132 0.000 2.375 45 L HA 0.487 4.827 4.340 0.000 0.000 0.271 45 L C 0.265 177.244 176.870 0.181 0.000 1.107 45 L CA -0.218 54.732 54.840 0.183 0.000 0.806 45 L CB 1.391 43.592 42.059 0.237 0.000 1.146 45 L HN 0.569 nan 8.230 nan 0.000 0.447 46 E N 2.064 122.368 120.200 0.173 0.000 2.302 46 E HA 0.106 4.456 4.350 0.000 0.000 0.263 46 E C -1.511 175.193 176.600 0.174 0.000 0.897 46 E CA -0.740 55.764 56.400 0.172 0.000 0.809 46 E CB 1.104 30.866 29.700 0.103 0.000 1.270 46 E HN 0.487 nan 8.360 nan 0.000 0.410 47 W N 5.666 127.012 121.300 0.077 0.000 2.193 47 W HA 0.150 4.810 4.660 0.000 0.000 0.338 47 W C -0.387 176.197 176.519 0.108 0.000 1.310 47 W CA 0.229 57.601 57.345 0.045 0.000 1.243 47 W CB 0.932 30.472 29.460 0.134 0.000 1.165 47 W HN 0.378 nan 8.180 nan 0.000 0.566 48 V N 4.167 123.522 119.914 -0.933 0.000 2.996 48 V HA 0.486 4.606 4.120 0.000 0.000 0.235 48 V C 0.657 176.116 176.094 -1.058 0.000 1.205 48 V CA 0.769 62.632 62.300 -0.728 0.000 1.225 48 V CB -0.420 31.331 31.823 -0.119 0.000 0.995 48 V HN 0.752 nan 8.190 nan 0.000 0.484 49 A N -0.716 121.521 122.820 -0.971 0.000 2.610 49 A HA 0.809 5.129 4.320 0.000 0.000 0.291 49 A C -1.879 175.763 177.584 0.097 0.000 1.086 49 A CA -0.294 51.482 52.037 -0.435 0.000 0.677 49 A CB 2.241 21.250 19.000 0.016 0.000 1.278 49 A HN 0.326 nan 8.150 nan 0.000 0.414 50 V N 1.143 121.241 119.914 0.305 0.000 3.012 50 V HA 0.786 4.906 4.120 0.000 0.000 0.307 50 V C -1.699 174.535 176.094 0.233 0.000 1.166 50 V CA -0.459 62.096 62.300 0.425 0.000 0.974 50 V CB 1.859 34.068 31.823 0.644 0.000 1.040 50 V HN 1.161 nan 8.190 nan 0.000 0.428 51 I N 5.031 125.722 120.570 0.202 0.000 2.534 51 I HA 0.626 4.796 4.170 0.000 0.000 0.288 51 I C 0.239 176.435 176.117 0.132 0.000 1.077 51 I CA -0.102 61.283 61.300 0.141 0.000 1.051 51 I CB 2.282 40.356 38.000 0.124 0.000 1.234 51 I HN 0.877 nan 8.210 nan 0.000 0.425 52 S N 4.431 120.223 115.700 0.152 0.000 2.634 52 S HA 0.321 4.791 4.470 0.000 0.000 0.261 52 S C 1.247 175.891 174.600 0.074 0.000 1.271 52 S CA 0.011 58.288 58.200 0.128 0.000 0.985 52 S CB 1.380 64.693 63.200 0.189 0.000 0.968 52 S HN 0.849 nan 8.310 nan 0.000 0.568 53 G N -0.404 108.414 108.800 0.030 0.000 2.559 53 G HA2 0.148 4.108 3.960 0.000 0.000 0.216 53 G HA3 0.148 4.108 3.960 0.000 0.000 0.216 53 G C 1.031 175.951 174.900 0.034 0.000 1.126 53 G CA 0.303 45.395 45.100 -0.014 0.000 0.778 53 G HN 0.990 nan 8.290 nan 0.000 0.543 54 G N -0.852 108.023 108.800 0.126 0.000 2.880 54 G HA2 0.377 4.337 3.960 0.000 0.000 0.209 54 G HA3 0.377 4.337 3.960 0.000 0.000 0.209 54 G C 1.214 176.092 174.900 -0.036 0.000 1.157 54 G CA 0.467 45.666 45.100 0.164 0.000 0.779 54 G HN 1.289 nan 8.290 nan 0.000 0.539 55 G N -0.532 108.257 108.800 -0.018 0.000 2.176 55 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 55 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 55 G C 0.107 174.889 174.900 -0.198 0.000 0.986 55 G CA 0.102 45.129 45.100 -0.121 0.000 0.643 55 G HN 0.696 nan 8.290 nan 0.000 0.522 56 H N 1.612 120.668 119.070 -0.023 0.000 2.722 56 H HA 0.532 5.088 4.556 0.000 0.000 0.328 56 H C 0.918 176.156 175.328 -0.151 0.000 1.067 56 H CA 0.936 56.925 56.048 -0.098 0.000 1.447 56 H CB 0.994 30.714 29.762 -0.070 0.000 1.469 56 H HN 0.397 nan 8.280 nan 0.000 0.544 57 T N 0.486 114.919 114.554 -0.202 0.000 2.885 57 T HA 0.624 4.975 4.350 0.000 0.000 0.285 57 T C -0.933 173.449 174.700 -0.528 0.000 1.019 57 T CA -0.842 61.104 62.100 -0.256 0.000 1.010 57 T CB 1.172 69.937 68.868 -0.172 0.000 1.022 57 T HN 0.438 nan 8.240 nan 0.000 0.466 58 Y N 0.015 120.208 120.300 -0.177 0.000 2.553 58 Y HA 0.685 5.235 4.550 0.000 0.000 0.347 58 Y C -1.033 174.743 175.900 -0.206 0.000 1.019 58 Y CA -1.168 56.928 58.100 -0.007 0.000 1.032 58 Y CB 2.132 40.717 38.460 0.209 0.000 1.284 58 Y HN 0.744 nan 8.280 nan 0.000 0.466 59 Y N 0.708 121.300 120.300 0.486 0.000 2.588 59 Y HA 0.529 5.079 4.550 0.000 0.000 0.343 59 Y C -1.064 174.955 175.900 0.198 0.000 1.065 59 Y CA -1.257 56.955 58.100 0.186 0.000 1.038 59 Y CB 1.594 40.108 38.460 0.090 0.000 1.297 59 Y HN 0.466 nan 8.280 nan 0.000 0.467 60 L N 2.195 123.480 121.223 0.103 0.000 2.331 60 L HA 0.319 4.659 4.340 0.000 0.000 0.278 60 L C 0.909 177.843 176.870 0.106 0.000 1.106 60 L CA 0.161 55.093 54.840 0.153 0.000 0.824 60 L CB 0.451 42.502 42.059 -0.013 0.000 1.142 60 L HN 0.667 nan 8.230 nan 0.000 0.443 61 D N 1.516 121.992 120.400 0.126 0.000 2.192 61 D HA -0.255 4.385 4.640 0.000 0.000 0.189 61 D C 1.891 178.181 176.300 -0.018 0.000 1.007 61 D CA 2.155 56.193 54.000 0.063 0.000 0.859 61 D CB 0.008 40.847 40.800 0.066 0.000 0.936 61 D HN 0.844 nan 8.370 nan 0.000 0.447 62 S N -0.218 115.459 115.700 -0.038 0.000 2.528 62 S HA -0.103 4.367 4.470 0.000 0.000 0.244 62 S C 1.853 176.314 174.600 -0.232 0.000 0.982 62 S CA 1.234 59.373 58.200 -0.101 0.000 0.953 62 S CB -0.199 62.956 63.200 -0.075 0.000 0.754 62 S HN 0.297 nan 8.310 nan 0.000 0.529 63 V N -2.650 117.091 119.914 -0.288 0.000 3.485 63 V HA 0.394 4.514 4.120 0.000 0.000 0.280 63 V C 0.379 176.236 176.094 -0.396 0.000 1.495 63 V CA -0.270 61.696 62.300 -0.557 0.000 1.018 63 V CB -0.464 30.822 31.823 -0.895 0.000 0.818 63 V HN 0.370 nan 8.190 nan 0.000 0.436 64 E N 1.328 121.386 120.200 -0.237 0.000 2.417 64 E HA 0.397 4.747 4.350 0.000 0.000 0.261 64 E C 1.255 177.715 176.600 -0.234 0.000 1.000 64 E CA 1.138 57.363 56.400 -0.291 0.000 0.919 64 E CB 0.341 29.998 29.700 -0.072 0.000 0.955 64 E HN 0.817 nan 8.360 nan 0.000 0.455 65 G N 4.627 113.263 108.800 -0.275 0.000 2.232 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 65 G C 0.985 175.813 174.900 -0.121 0.000 0.996 65 G CA 0.377 45.383 45.100 -0.157 0.000 0.626 65 G HN 0.619 nan 8.290 nan 0.000 0.509 66 R N -1.356 119.064 120.500 -0.133 0.000 2.243 66 R HA 0.396 4.736 4.340 0.000 0.000 0.193 66 R C 0.228 176.647 176.300 0.199 0.000 0.933 66 R CA 0.139 56.241 56.100 0.003 0.000 1.105 66 R CB 0.338 30.625 30.300 -0.022 0.000 1.169 66 R HN 0.218 nan 8.270 nan 0.000 0.599 67 F N 1.164 120.996 119.950 -0.198 0.000 2.397 67 F HA 0.415 4.943 4.527 0.000 0.000 0.331 67 F C 0.243 175.922 175.800 -0.202 0.000 1.090 67 F CA -0.897 57.004 58.000 -0.164 0.000 1.065 67 F CB 1.797 40.739 39.000 -0.097 0.000 1.184 67 F HN -0.274 nan 8.300 nan 0.000 0.499 68 T N 4.114 118.739 114.554 0.119 0.000 2.937 68 T HA 0.437 4.787 4.350 0.000 0.000 0.297 68 T C -0.599 174.257 174.700 0.260 0.000 0.991 68 T CA -0.400 61.807 62.100 0.178 0.000 0.990 68 T CB 1.371 70.282 68.868 0.072 0.000 0.991 68 T HN 0.485 nan 8.240 nan 0.000 0.440 69 I N 3.809 124.638 120.570 0.432 0.000 2.385 69 I HA 0.667 4.837 4.170 0.000 0.000 0.294 69 I C 0.012 176.294 176.117 0.275 0.000 0.988 69 I CA 0.059 61.556 61.300 0.328 0.000 1.265 69 I CB 0.728 38.921 38.000 0.322 0.000 1.388 69 I HN 0.799 nan 8.210 nan 0.000 0.480 70 S N 6.812 122.697 115.700 0.307 0.000 2.671 70 S HA 0.801 5.271 4.470 0.000 0.000 0.277 70 S C -0.869 173.959 174.600 0.380 0.000 1.165 70 S CA -1.027 57.339 58.200 0.276 0.000 0.822 70 S CB 2.146 65.465 63.200 0.199 0.000 1.150 70 S HN 0.881 nan 8.310 nan 0.000 0.479 71 R N -0.387 120.317 120.500 0.341 0.000 2.707 71 R HA 0.733 5.073 4.340 0.000 0.000 0.272 71 R C -2.355 174.163 176.300 0.364 0.000 1.011 71 R CA -0.644 55.697 56.100 0.400 0.000 0.893 71 R CB 1.599 32.107 30.300 0.347 0.000 1.233 71 R HN 0.570 nan 8.270 nan 0.000 0.464 72 D N 1.288 121.918 120.400 0.383 0.000 2.389 72 D HA 0.242 4.882 4.640 0.000 0.000 0.256 72 D C -0.594 175.851 176.300 0.242 0.000 1.239 72 D CA -0.562 53.608 54.000 0.284 0.000 0.925 72 D CB 0.979 41.972 40.800 0.323 0.000 1.145 72 D HN 0.775 nan 8.370 nan 0.000 0.542 73 N N 0.601 119.463 118.700 0.271 0.000 2.364 73 N HA -0.164 4.576 4.740 0.000 0.000 0.183 73 N C 1.704 177.297 175.510 0.140 0.000 1.022 73 N CA 0.971 54.194 53.050 0.289 0.000 0.883 73 N CB 0.274 38.899 38.487 0.229 0.000 0.965 73 N HN 0.366 nan 8.380 nan 0.000 0.438 74 S N 0.491 116.247 115.700 0.093 0.000 2.481 74 S HA 0.015 4.485 4.470 0.000 0.000 0.231 74 S C 1.312 175.916 174.600 0.008 0.000 0.996 74 S CA 0.647 58.876 58.200 0.048 0.000 0.942 74 S CB 0.140 63.367 63.200 0.045 0.000 0.768 74 S HN 0.224 nan 8.310 nan 0.000 0.520 75 K N 0.786 121.178 120.400 -0.013 0.000 2.413 75 K HA 0.297 4.617 4.320 0.000 0.000 0.204 75 K C -0.368 176.099 176.600 -0.222 0.000 1.041 75 K CA -0.207 56.033 56.287 -0.079 0.000 1.082 75 K CB 0.007 32.486 32.500 -0.034 0.000 0.871 75 K HN 0.365 nan 8.250 nan 0.000 0.535 76 N N 1.937 120.458 118.700 -0.299 0.000 2.714 76 N HA -0.146 4.594 4.740 0.000 0.000 0.252 76 N C -1.132 173.745 175.510 -1.054 0.000 1.014 76 N CA 0.580 53.163 53.050 -0.778 0.000 0.735 76 N CB -0.591 37.568 38.487 -0.547 0.000 0.924 76 N HN 0.130 nan 8.380 nan 0.000 0.540 77 T N 0.683 114.772 114.554 -0.775 0.000 2.893 77 T HA 0.605 4.955 4.350 0.000 0.000 0.291 77 T C -0.504 173.948 174.700 -0.414 0.000 1.028 77 T CA -0.557 61.171 62.100 -0.620 0.000 0.995 77 T CB 2.566 71.125 68.868 -0.515 0.000 1.051 77 T HN 0.161 nan 8.240 nan 0.000 0.470 78 L N 2.673 123.705 121.223 -0.318 0.000 2.334 78 L HA 0.737 5.077 4.340 0.000 0.000 0.273 78 L C -1.770 175.077 176.870 -0.038 0.000 1.013 78 L CA -0.518 54.344 54.840 0.037 0.000 0.816 78 L CB 1.061 43.204 42.059 0.140 0.000 1.278 78 L HN 0.647 nan 8.230 nan 0.000 0.431 79 Y N 3.963 124.497 120.300 0.390 0.000 2.570 79 Y HA 0.719 5.269 4.550 0.000 0.000 0.345 79 Y C -1.005 175.021 175.900 0.209 0.000 1.014 79 Y CA -0.887 57.383 58.100 0.282 0.000 1.063 79 Y CB 2.002 40.531 38.460 0.115 0.000 1.272 79 Y HN 0.459 nan 8.280 nan 0.000 0.477 80 L N 2.584 123.799 121.223 -0.014 0.000 2.457 80 L HA 0.469 4.809 4.340 0.000 0.000 0.266 80 L C -1.251 175.395 176.870 -0.374 0.000 0.979 80 L CA -0.669 53.924 54.840 -0.412 0.000 0.857 80 L CB 1.495 42.777 42.059 -1.294 0.000 1.213 80 L HN 0.644 nan 8.230 nan 0.000 0.418 81 Q N 5.091 124.754 119.800 -0.227 0.000 2.322 81 Q HA 0.581 4.921 4.340 0.000 0.000 0.256 81 Q C -1.358 174.433 176.000 -0.348 0.000 0.960 81 Q CA 0.302 55.965 55.803 -0.233 0.000 0.934 81 Q CB 0.928 29.595 28.738 -0.118 0.000 1.200 81 Q HN 0.665 nan 8.270 nan 0.000 0.435 82 M N 4.055 123.365 119.600 -0.482 0.000 2.114 82 M HA 0.481 4.961 4.480 0.000 0.000 0.332 82 M C -0.697 175.478 176.300 -0.209 0.000 1.014 82 M CA -0.715 54.213 55.300 -0.619 0.000 0.956 82 M CB 1.319 33.265 32.600 -1.090 0.000 1.551 82 M HN 0.455 nan 8.290 nan 0.000 0.427 83 N N 0.512 119.216 118.700 0.007 0.000 2.471 83 N HA 0.419 5.159 4.740 0.000 0.000 0.288 83 N C -0.180 175.378 175.510 0.080 0.000 1.220 83 N CA -0.458 52.604 53.050 0.019 0.000 0.893 83 N CB 1.709 40.199 38.487 0.005 0.000 1.256 83 N HN 0.687 nan 8.380 nan 0.000 0.534 84 S N -0.468 115.253 115.700 0.036 0.000 3.549 84 S HA -0.188 4.282 4.470 0.000 0.000 0.366 84 S C 0.326 174.966 174.600 0.067 0.000 1.012 84 S CA 0.187 58.409 58.200 0.037 0.000 1.141 84 S CB -1.762 61.452 63.200 0.024 0.000 0.910 84 S HN 0.399 nan 8.310 nan 0.000 0.471 85 L N 0.869 122.137 121.223 0.074 0.000 2.514 85 L HA 0.136 4.476 4.340 0.000 0.000 0.280 85 L C 1.225 178.138 176.870 0.073 0.000 1.223 85 L CA 0.722 55.623 54.840 0.101 0.000 0.864 85 L CB 0.215 42.305 42.059 0.051 0.000 1.118 85 L HN 0.330 nan 8.230 nan 0.000 0.494 86 R N 1.426 121.977 120.500 0.086 0.000 2.892 86 R HA 0.473 4.813 4.340 0.000 0.000 0.265 86 R C 0.685 177.031 176.300 0.075 0.000 1.025 86 R CA -0.423 55.713 56.100 0.061 0.000 0.982 86 R CB 1.475 31.800 30.300 0.042 0.000 1.185 86 R HN 0.713 nan 8.270 nan 0.000 0.484 87 A N 1.233 124.090 122.820 0.062 0.000 1.978 87 A HA -0.196 4.124 4.320 0.000 0.000 0.220 87 A C 1.359 178.993 177.584 0.084 0.000 1.170 87 A CA 1.686 53.767 52.037 0.073 0.000 0.636 87 A CB -0.337 18.696 19.000 0.055 0.000 0.810 87 A HN 0.771 nan 8.150 nan 0.000 0.448 88 E N 0.576 120.819 120.200 0.072 0.000 2.409 88 E HA -0.082 4.268 4.350 0.000 0.000 0.198 88 E C 0.712 177.374 176.600 0.104 0.000 1.024 88 E CA 0.941 57.384 56.400 0.072 0.000 0.861 88 E CB -0.106 29.622 29.700 0.046 0.000 0.788 88 E HN 0.541 nan 8.360 nan 0.000 0.521 89 D N 0.361 120.849 120.400 0.146 0.000 2.349 89 D HA -0.012 4.628 4.640 0.000 0.000 0.224 89 D C -0.076 176.400 176.300 0.294 0.000 1.029 89 D CA 0.410 54.563 54.000 0.255 0.000 0.879 89 D CB 0.024 41.017 40.800 0.322 0.000 0.906 89 D HN 0.041 nan 8.370 nan 0.000 0.528 90 T N 1.393 116.064 114.554 0.195 0.000 2.888 90 T HA 0.442 4.792 4.350 0.000 0.000 0.301 90 T C 0.298 175.107 174.700 0.181 0.000 1.001 90 T CA 0.076 62.289 62.100 0.187 0.000 1.147 90 T CB 1.024 69.978 68.868 0.144 0.000 0.931 90 T HN 0.198 nan 8.240 nan 0.000 0.541 91 A N 2.907 125.855 122.820 0.213 0.000 2.402 91 A HA 0.531 4.851 4.320 0.000 0.000 0.295 91 A C -1.387 176.265 177.584 0.112 0.000 1.001 91 A CA -0.805 51.288 52.037 0.094 0.000 0.592 91 A CB 0.513 19.469 19.000 -0.074 0.000 1.404 91 A HN 0.567 nan 8.150 nan 0.000 0.493 92 V N 1.124 121.015 119.914 -0.039 0.000 2.407 92 V HA 0.481 4.601 4.120 0.000 0.000 0.278 92 V C -1.136 174.775 176.094 -0.305 0.000 1.037 92 V CA -0.072 62.148 62.300 -0.133 0.000 0.900 92 V CB 0.721 32.381 31.823 -0.272 0.000 0.983 92 V HN 0.635 nan 8.190 nan 0.000 0.459 93 Y N 4.522 124.683 120.300 -0.233 0.000 2.330 93 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 93 Y C -0.306 175.571 175.900 -0.039 0.000 1.036 93 Y CA -0.658 57.412 58.100 -0.050 0.000 1.125 93 Y CB 1.138 39.605 38.460 0.011 0.000 1.194 93 Y HN 0.519 nan 8.280 nan 0.000 0.469 94 Y N 1.664 122.196 120.300 0.387 0.000 2.352 94 Y HA 0.424 4.974 4.550 0.000 0.000 0.339 94 Y C 0.122 176.008 175.900 -0.024 0.000 0.992 94 Y CA -1.175 57.068 58.100 0.237 0.000 1.100 94 Y CB 1.350 39.977 38.460 0.277 0.000 1.192 94 Y HN 0.652 nan 8.280 nan 0.000 0.458 95 C N 2.677 121.880 119.300 -0.163 0.000 2.401 95 C HA 0.813 5.273 4.460 0.000 0.000 0.365 95 C C 0.135 174.856 174.990 -0.449 0.000 1.250 95 C CA 0.224 58.774 59.018 -0.781 0.000 2.131 95 C CB 0.050 27.301 27.740 -0.816 0.000 2.445 95 C HN 0.910 nan 8.230 nan 0.000 0.550 96 T N 4.397 118.642 114.554 -0.515 0.000 2.956 96 T HA 0.404 4.754 4.350 0.000 0.000 0.312 96 T C -1.045 173.497 174.700 -0.264 0.000 1.151 96 T CA -0.472 61.336 62.100 -0.488 0.000 1.024 96 T CB 0.907 69.237 68.868 -0.896 0.000 1.140 96 T HN 0.907 nan 8.240 nan 0.000 0.473 97 R N 1.939 122.305 120.500 -0.223 0.000 2.349 97 R HA 0.671 5.011 4.340 0.000 0.000 0.299 97 R C 0.325 176.576 176.300 -0.081 0.000 1.027 97 R CA -0.339 55.668 56.100 -0.155 0.000 0.958 97 R CB 0.736 30.811 30.300 -0.376 0.000 1.047 97 R HN 0.728 nan 8.270 nan 0.000 0.468 98 G N 2.561 111.384 108.800 0.038 0.000 2.461 98 G HA2 0.411 4.371 3.960 0.000 0.000 0.329 98 G HA3 0.411 4.371 3.960 0.000 0.000 0.329 98 G C -1.593 173.393 174.900 0.144 0.000 1.170 98 G CA -0.621 44.513 45.100 0.056 0.000 0.935 98 G HN 0.566 nan 8.290 nan 0.000 0.492 99 F N 0.384 120.300 119.950 -0.056 0.000 2.522 99 F HA 0.578 5.105 4.527 0.000 0.000 0.324 99 F C 0.954 176.751 175.800 -0.005 0.000 1.077 99 F CA 0.735 58.746 58.000 0.018 0.000 0.944 99 F CB 1.754 40.823 39.000 0.116 0.000 1.175 99 F HN 1.186 nan 8.300 nan 0.000 0.468 100 G N 4.232 112.496 108.800 -0.894 0.000 2.591 100 G HA2 -0.356 3.604 3.960 0.000 0.000 0.298 100 G HA3 -0.356 3.604 3.960 0.000 0.000 0.298 100 G C 0.391 175.090 174.900 -0.335 0.000 1.195 100 G CA 0.504 45.180 45.100 -0.708 0.000 0.989 100 G HN 0.693 nan 8.290 nan 0.000 0.551 101 D N 2.564 122.809 120.400 -0.259 0.000 2.352 101 D HA 0.314 4.955 4.640 0.000 0.000 0.232 101 D C 1.893 178.116 176.300 -0.128 0.000 1.055 101 D CA 1.919 55.813 54.000 -0.176 0.000 0.891 101 D CB -0.155 40.539 40.800 -0.176 0.000 0.897 101 D HN 1.707 nan 8.370 nan 0.000 0.529 102 G N 0.323 109.050 108.800 -0.121 0.000 2.238 102 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 102 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 102 G C 1.286 176.096 174.900 -0.151 0.000 0.996 102 G CA 0.056 45.122 45.100 -0.057 0.000 0.632 102 G HN 0.439 nan 8.290 nan 0.000 0.503 103 G N -0.339 108.313 108.800 -0.247 0.000 2.776 103 G HA2 0.273 4.233 3.960 0.000 0.000 0.209 103 G HA3 0.273 4.233 3.960 0.000 0.000 0.209 103 G C 0.421 174.941 174.900 -0.633 0.000 1.145 103 G CA 1.023 45.864 45.100 -0.431 0.000 0.791 103 G HN 0.936 nan 8.290 nan 0.000 0.530 104 Y N 0.461 120.428 120.300 -0.556 0.000 2.328 104 Y HA 0.533 5.083 4.550 0.000 0.000 0.333 104 Y C -0.930 174.728 175.900 -0.404 0.000 0.958 104 Y CA -2.013 55.815 58.100 -0.454 0.000 1.167 104 Y CB 0.809 39.250 38.460 -0.032 0.000 1.151 104 Y HN -0.069 nan 8.280 nan 0.000 0.470 105 F N 5.847 125.710 119.950 -0.144 0.000 2.509 105 F HA 0.093 4.620 4.527 0.000 0.000 0.350 105 F C 1.353 176.857 175.800 -0.494 0.000 1.220 105 F CA -0.536 57.254 58.000 -0.350 0.000 1.151 105 F CB -0.090 38.703 39.000 -0.346 0.000 1.379 105 F HN 0.670 nan 8.300 nan 0.000 0.610 106 D N 1.488 121.558 120.400 -0.550 0.000 2.117 106 D HA -0.105 4.535 4.640 0.000 0.000 0.197 106 D C 0.212 176.397 176.300 -0.192 0.000 0.987 106 D CA 1.296 54.991 54.000 -0.509 0.000 0.829 106 D CB 0.521 41.095 40.800 -0.376 0.000 0.961 106 D HN 0.167 nan 8.370 nan 0.000 0.460 107 V N -0.045 119.776 119.914 -0.154 0.000 2.841 107 V HA 0.388 4.508 4.120 0.000 0.000 0.310 107 V C -1.242 174.848 176.094 -0.005 0.000 1.090 107 V CA -0.932 61.345 62.300 -0.039 0.000 0.930 107 V CB 2.149 33.862 31.823 -0.183 0.000 1.014 107 V HN 0.012 nan 8.190 nan 0.000 0.425 108 W N 1.281 122.530 121.300 -0.085 0.000 2.844 108 W HA 0.791 5.451 4.660 0.000 0.000 0.340 108 W C 0.547 177.058 176.519 -0.014 0.000 1.093 108 W CA -0.432 56.873 57.345 -0.067 0.000 1.212 108 W CB 1.901 31.276 29.460 -0.142 0.000 1.422 108 W HN 0.826 nan 8.180 nan 0.000 0.515 109 G N 0.124 109.087 108.800 0.271 0.000 2.510 109 G HA2 0.221 4.181 3.960 0.000 0.000 0.280 109 G HA3 0.221 4.181 3.960 0.000 0.000 0.280 109 G C 0.138 175.217 174.900 0.298 0.000 1.386 109 G CA -0.402 44.824 45.100 0.209 0.000 1.047 109 G HN 0.553 nan 8.290 nan 0.000 0.527 110 Q N -0.772 119.168 119.800 0.233 0.000 2.424 110 Q HA 0.281 4.621 4.340 0.000 0.000 0.204 110 Q C 1.102 177.295 176.000 0.322 0.000 0.933 110 Q CA 0.565 56.515 55.803 0.244 0.000 0.929 110 Q CB 0.351 29.171 28.738 0.136 0.000 1.037 110 Q HN 0.965 nan 8.270 nan 0.000 0.511 111 G N 0.562 109.527 108.800 0.274 0.000 2.662 111 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 111 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 111 G C -0.792 174.122 174.900 0.024 0.000 1.271 111 G CA -0.320 44.800 45.100 0.033 0.000 0.816 111 G HN 0.050 nan 8.290 nan 0.000 0.608 112 T N 0.264 114.817 114.554 -0.001 0.000 2.916 112 T HA 0.594 4.944 4.350 0.000 0.000 0.298 112 T C -0.231 174.476 174.700 0.013 0.000 1.031 112 T CA -0.603 61.511 62.100 0.023 0.000 0.993 112 T CB 1.157 70.057 68.868 0.053 0.000 1.045 112 T HN 0.942 nan 8.240 nan 0.000 0.454 113 L N 5.812 127.034 121.223 -0.002 0.000 2.278 113 L HA 0.579 4.919 4.340 0.000 0.000 0.287 113 L C -0.803 176.070 176.870 0.004 0.000 1.072 113 L CA -0.496 54.351 54.840 0.010 0.000 0.819 113 L CB 0.985 43.036 42.059 -0.013 0.000 1.176 113 L HN 0.458 nan 8.230 nan 0.000 0.435 114 V N 4.180 124.129 119.914 0.058 0.000 2.370 114 V HA 0.344 4.464 4.120 0.000 0.000 0.283 114 V C 0.127 176.252 176.094 0.051 0.000 1.023 114 V CA -0.383 61.915 62.300 -0.004 0.000 0.857 114 V CB 1.851 33.606 31.823 -0.113 0.000 0.985 114 V HN 0.754 nan 8.190 nan 0.000 0.443 115 T N 4.789 119.354 114.554 0.018 0.000 2.770 115 T HA 0.500 4.850 4.350 0.000 0.000 0.283 115 T C -0.354 174.394 174.700 0.080 0.000 0.988 115 T CA -0.354 61.781 62.100 0.058 0.000 0.957 115 T CB 1.476 70.346 68.868 0.003 0.000 0.930 115 T HN 0.302 nan 8.240 nan 0.000 0.443 116 V N 3.482 123.464 119.914 0.112 0.000 2.334 116 V HA 0.768 4.888 4.120 0.000 0.000 0.281 116 V C 0.056 176.231 176.094 0.134 0.000 1.016 116 V CA -0.312 62.049 62.300 0.103 0.000 0.832 116 V CB 0.995 32.871 31.823 0.088 0.000 0.999 116 V HN 0.949 nan 8.190 nan 0.000 0.439 117 S N 3.109 118.898 115.700 0.149 0.000 2.587 117 S HA 0.427 4.897 4.470 0.000 0.000 0.269 117 S C 0.507 175.167 174.600 0.100 0.000 1.154 117 S CA 0.009 58.296 58.200 0.145 0.000 0.824 117 S CB 2.211 65.580 63.200 0.280 0.000 1.118 117 S HN 0.465 nan 8.310 nan 0.000 0.462 118 S N 1.054 116.771 115.700 0.029 0.000 2.503 118 S HA 0.414 4.884 4.470 0.000 0.000 0.215 118 S C 0.935 175.513 174.600 -0.037 0.000 1.003 118 S CA 0.313 58.515 58.200 0.003 0.000 0.910 118 S CB -0.088 63.101 63.200 -0.018 0.000 0.790 118 S HN 1.067 nan 8.310 nan 0.000 0.514 119 A N 2.263 124.997 122.820 -0.143 0.000 2.583 119 A HA 0.147 4.467 4.320 0.000 0.000 0.231 119 A C 0.372 177.890 177.584 -0.110 0.000 1.065 119 A CA 0.395 52.233 52.037 -0.333 0.000 0.760 119 A CB 0.052 18.429 19.000 -1.039 0.000 1.001 119 A HN 0.346 nan 8.150 nan 0.000 0.509 120 K N 0.732 121.087 120.400 -0.075 0.000 2.143 120 K HA 0.314 4.634 4.320 0.000 0.000 0.272 120 K C -0.232 176.501 176.600 0.223 0.000 1.001 120 K CA -0.304 56.028 56.287 0.075 0.000 0.915 120 K CB 0.676 33.197 32.500 0.035 0.000 1.047 120 K HN 0.713 nan 8.250 nan 0.000 0.458 121 T N 2.818 117.530 114.554 0.263 0.000 2.871 121 T HA 0.046 4.396 4.350 0.000 0.000 0.296 121 T C -0.505 174.355 174.700 0.268 0.000 0.998 121 T CA 0.419 62.707 62.100 0.313 0.000 1.162 121 T CB 0.357 69.338 68.868 0.190 0.000 0.947 121 T HN 0.524 nan 8.240 nan 0.000 0.536 122 T N 6.290 121.047 114.554 0.339 0.000 2.933 122 T HA 0.487 4.837 4.350 0.000 0.000 0.305 122 T C -2.657 172.186 174.700 0.237 0.000 1.092 122 T CA -1.222 61.019 62.100 0.236 0.000 1.008 122 T CB 2.228 71.198 68.868 0.171 0.000 1.102 122 T HN 0.306 nan 8.240 nan 0.000 0.469 123 P HA 0.340 nan 4.420 nan 0.000 0.277 123 P C -2.773 174.540 177.300 0.022 0.000 1.240 123 P CA -1.688 61.485 63.100 0.121 0.000 0.798 123 P CB 0.127 31.891 31.700 0.106 0.000 0.979 124 P HA 0.169 nan 4.420 nan 0.000 0.279 124 P C -0.571 176.663 177.300 -0.109 0.000 1.252 124 P CA -0.325 62.741 63.100 -0.056 0.000 0.811 124 P CB 0.763 32.340 31.700 -0.205 0.000 1.035 125 S N 0.608 116.205 115.700 -0.173 0.000 2.438 125 S HA 0.334 4.804 4.470 0.000 0.000 0.316 125 S C -0.151 174.063 174.600 -0.644 0.000 1.084 125 S CA -0.558 57.406 58.200 -0.392 0.000 1.107 125 S CB 0.454 63.405 63.200 -0.414 0.000 0.981 125 S HN 0.171 nan 8.310 nan 0.000 0.466 126 V N 5.542 125.138 119.914 -0.531 0.000 2.350 126 V HA 0.387 4.507 4.120 0.000 0.000 0.276 126 V C -1.028 174.837 176.094 -0.382 0.000 1.028 126 V CA -0.539 61.517 62.300 -0.407 0.000 0.860 126 V CB 0.036 31.725 31.823 -0.225 0.000 0.990 126 V HN 0.803 nan 8.190 nan 0.000 0.453 127 Y N 6.399 126.707 120.300 0.013 0.000 2.377 127 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 127 Y C -2.033 173.887 175.900 0.034 0.000 1.011 127 Y CA -2.962 55.153 58.100 0.024 0.000 1.093 127 Y CB 2.102 40.580 38.460 0.030 0.000 1.201 127 Y HN 0.424 nan 8.280 nan 0.000 0.455 128 P HA 0.168 nan 4.420 nan 0.000 0.279 128 P C -1.014 176.374 177.300 0.146 0.000 1.239 128 P CA -0.084 63.109 63.100 0.156 0.000 0.789 128 P CB 1.453 33.240 31.700 0.146 0.000 0.933 129 L N 2.568 123.869 121.223 0.131 0.000 2.366 129 L HA 0.614 4.954 4.340 0.000 0.000 0.266 129 L C 0.275 177.155 176.870 0.017 0.000 1.010 129 L CA -0.594 54.295 54.840 0.082 0.000 0.879 129 L CB 1.324 43.435 42.059 0.087 0.000 1.228 129 L HN 0.389 nan 8.230 nan 0.000 0.439 130 A N 4.396 127.233 122.820 0.028 0.000 2.355 130 A HA 0.950 5.270 4.320 0.000 0.000 0.324 130 A C -2.052 175.551 177.584 0.032 0.000 1.117 130 A CA -1.078 50.955 52.037 -0.006 0.000 0.785 130 A CB 0.762 19.858 19.000 0.159 0.000 1.254 130 A HN 0.534 nan 8.150 nan 0.000 0.453 140 M N 2.560 122.171 119.600 0.018 0.000 2.393 140 M HA 0.565 5.045 4.480 0.000 0.000 0.299 140 M C -1.452 174.852 176.300 0.006 0.000 1.103 140 M CA -0.606 54.701 55.300 0.011 0.000 0.910 140 M CB 2.316 34.912 32.600 -0.006 0.000 1.659 140 M HN 0.146 nan 8.290 nan 0.000 0.445 141 V N 1.199 121.115 119.914 0.003 0.000 2.612 141 V HA 0.561 4.681 4.120 0.000 0.000 0.301 141 V C -0.003 176.023 176.094 -0.114 0.000 1.046 141 V CA -0.523 61.762 62.300 -0.026 0.000 0.946 141 V CB 1.756 33.596 31.823 0.029 0.000 1.003 141 V HN 0.828 nan 8.190 nan 0.000 0.459 142 T N 5.409 119.883 114.554 -0.133 0.000 2.792 142 T HA 0.745 5.095 4.350 0.000 0.000 0.280 142 T C -0.415 174.137 174.700 -0.247 0.000 0.990 142 T CA -0.199 61.799 62.100 -0.170 0.000 0.960 142 T CB 0.842 69.659 68.868 -0.085 0.000 0.939 142 T HN 0.406 nan 8.240 nan 0.000 0.439 143 L N 1.621 122.636 121.223 -0.347 0.000 2.230 143 L HA 1.021 5.361 4.340 0.000 0.000 0.255 143 L C 0.641 177.379 176.870 -0.220 0.000 1.039 143 L CA -0.980 53.642 54.840 -0.365 0.000 0.846 143 L CB 2.050 43.750 42.059 -0.599 0.000 1.419 143 L HN 0.834 nan 8.230 nan 0.000 0.435 144 G N -1.000 107.806 108.800 0.010 0.000 2.340 144 G HA2 0.507 4.467 3.960 0.000 0.000 0.299 144 G HA3 0.507 4.467 3.960 0.000 0.000 0.299 144 G C -1.968 173.171 174.900 0.399 0.000 1.291 144 G CA -0.109 45.180 45.100 0.314 0.000 0.841 144 G HN 0.991 nan 8.290 nan 0.000 0.500 145 C N -1.193 118.316 119.300 0.349 0.000 2.891 145 C HA 0.792 5.252 4.460 0.000 0.000 0.342 145 C C -0.882 174.191 174.990 0.139 0.000 1.126 145 C CA -1.078 58.047 59.018 0.179 0.000 1.322 145 C CB 0.592 28.350 27.740 0.030 0.000 1.763 145 C HN 1.088 nan 8.230 nan 0.000 0.491 146 L N 3.692 124.998 121.223 0.139 0.000 2.265 146 L HA 0.677 5.017 4.340 0.000 0.000 0.288 146 L C -0.210 176.698 176.870 0.064 0.000 1.058 146 L CA -0.136 54.790 54.840 0.143 0.000 0.809 146 L CB 1.354 43.551 42.059 0.231 0.000 1.179 146 L HN 0.722 nan 8.230 nan 0.000 0.429 147 V N 6.153 126.102 119.914 0.060 0.000 2.217 147 V HA 0.329 4.449 4.120 0.000 0.000 0.264 147 V C 0.174 176.354 176.094 0.144 0.000 1.107 147 V CA -0.636 61.669 62.300 0.009 0.000 0.913 147 V CB 0.279 32.083 31.823 -0.033 0.000 1.153 147 V HN 0.738 nan 8.190 nan 0.000 0.469 148 K N 2.633 123.083 120.400 0.084 0.000 2.159 148 K HA 0.612 4.932 4.320 0.000 0.000 0.266 148 K C 0.860 177.538 176.600 0.131 0.000 0.975 148 K CA 0.325 56.698 56.287 0.144 0.000 0.865 148 K CB 1.381 33.992 32.500 0.185 0.000 1.087 148 K HN 0.754 nan 8.250 nan 0.000 0.446 149 G N 3.256 112.122 108.800 0.109 0.000 2.256 149 G HA2 -0.273 3.687 3.960 0.000 0.000 0.272 149 G HA3 -0.273 3.687 3.960 0.000 0.000 0.272 149 G C -0.698 174.259 174.900 0.095 0.000 1.076 149 G CA 0.825 45.964 45.100 0.065 0.000 0.882 149 G HN 0.701 nan 8.290 nan 0.000 0.497 150 Y N -2.104 118.222 120.300 0.043 0.000 2.602 150 Y HA 0.892 5.443 4.550 0.000 0.000 0.330 150 Y C -0.386 175.657 175.900 0.239 0.000 1.114 150 Y CA -2.910 55.170 58.100 -0.033 0.000 1.182 150 Y CB 1.523 39.764 38.460 -0.365 0.000 1.305 150 Y HN 0.515 nan 8.280 nan 0.000 0.502 151 F N 2.622 122.671 119.950 0.164 0.000 2.680 151 F HA 0.507 5.034 4.527 0.000 0.000 0.315 151 F C -3.033 172.983 175.800 0.359 0.000 1.099 151 F CA -1.693 56.462 58.000 0.258 0.000 1.033 151 F CB 2.043 41.138 39.000 0.158 0.000 1.285 151 F HN 0.486 nan 8.300 nan 0.000 0.457 152 P HA 0.271 nan 4.420 nan 0.000 0.321 152 P C -0.993 176.190 177.300 -0.196 0.000 1.304 152 P CA -0.189 62.406 63.100 -0.842 0.000 0.759 152 P CB 1.223 32.381 31.700 -0.903 0.000 1.385 153 E N 0.101 120.083 120.200 -0.363 0.000 2.371 153 E HA 0.289 4.639 4.350 0.000 0.000 0.257 153 E C -1.680 174.857 176.600 -0.105 0.000 1.134 153 E CA -1.163 55.097 56.400 -0.232 0.000 0.919 153 E CB -0.191 29.295 29.700 -0.357 0.000 1.025 153 E HN 0.440 nan 8.360 nan 0.000 0.438 154 P HA 0.405 nan 4.420 nan 0.000 0.304 154 P C -0.897 176.384 177.300 -0.032 0.000 1.310 154 P CA -0.595 62.474 63.100 -0.052 0.000 0.796 154 P CB 1.377 33.043 31.700 -0.058 0.000 1.297 155 V N -0.928 118.911 119.914 -0.125 0.000 2.888 155 V HA 0.353 4.473 4.120 0.000 0.000 0.309 155 V C -0.405 175.597 176.094 -0.154 0.000 1.114 155 V CA -0.323 61.840 62.300 -0.228 0.000 0.940 155 V CB 2.390 33.840 31.823 -0.620 0.000 1.021 155 V HN 0.602 nan 8.190 nan 0.000 0.426 156 T N 4.281 118.753 114.554 -0.137 0.000 2.795 156 T HA 0.685 5.035 4.350 0.000 0.000 0.282 156 T C -0.845 173.776 174.700 -0.131 0.000 0.980 156 T CA -0.239 61.797 62.100 -0.107 0.000 1.012 156 T CB 1.294 70.110 68.868 -0.087 0.000 0.936 156 T HN 0.411 nan 8.240 nan 0.000 0.457 157 V N 4.278 124.125 119.914 -0.112 0.000 2.569 157 V HA 0.705 4.825 4.120 0.000 0.000 0.301 157 V C 0.095 176.111 176.094 -0.131 0.000 1.044 157 V CA -0.807 61.401 62.300 -0.153 0.000 0.874 157 V CB 1.970 33.719 31.823 -0.122 0.000 1.002 157 V HN 1.120 nan 8.190 nan 0.000 0.424 158 T N 0.102 114.530 114.554 -0.210 0.000 2.838 158 T HA 0.764 5.114 4.350 0.000 0.000 0.292 158 T C -1.554 172.978 174.700 -0.280 0.000 1.113 158 T CA -0.791 61.240 62.100 -0.116 0.000 1.008 158 T CB 2.036 70.874 68.868 -0.049 0.000 1.259 158 T HN 0.409 nan 8.240 nan 0.000 0.520 159 W N 0.467 121.756 121.300 -0.019 0.000 2.785 159 W HA 0.569 5.229 4.660 0.000 0.000 0.333 159 W C -0.131 176.383 176.519 -0.007 0.000 1.062 159 W CA -0.357 56.979 57.345 -0.014 0.000 1.233 159 W CB 1.089 30.536 29.460 -0.022 0.000 1.413 159 W HN 0.826 nan 8.180 nan 0.000 0.489 160 N N 1.698 120.524 118.700 0.210 0.000 2.707 160 N HA -0.250 4.490 4.740 0.000 0.000 0.253 160 N C 0.242 175.799 175.510 0.078 0.000 0.998 160 N CA 1.710 54.840 53.050 0.134 0.000 0.751 160 N CB -1.537 37.039 38.487 0.148 0.000 0.920 160 N HN 0.526 nan 8.380 nan 0.000 0.539 161 S N -3.224 112.499 115.700 0.039 0.000 3.521 161 S HA -0.163 4.308 4.470 0.000 0.000 0.328 161 S C 1.386 176.000 174.600 0.024 0.000 1.165 161 S CA 1.729 59.937 58.200 0.013 0.000 0.941 161 S CB -1.572 61.634 63.200 0.011 0.000 0.951 161 S HN 1.647 nan 8.310 nan 0.000 0.539 162 G N -0.360 108.471 108.800 0.051 0.000 2.195 162 G HA2 -0.336 3.624 3.960 0.000 0.000 0.246 162 G HA3 -0.336 3.624 3.960 0.000 0.000 0.246 162 G C 0.948 175.878 174.900 0.051 0.000 0.984 162 G CA 0.981 46.111 45.100 0.050 0.000 0.633 162 G HN 1.650 nan 8.290 nan 0.000 0.525 163 S N -0.931 114.802 115.700 0.054 0.000 2.428 163 S HA 0.318 4.788 4.470 0.000 0.000 0.230 163 S C 1.165 175.793 174.600 0.048 0.000 1.014 163 S CA 1.228 59.454 58.200 0.043 0.000 0.957 163 S CB 0.181 63.406 63.200 0.041 0.000 0.784 163 S HN 1.077 nan 8.310 nan 0.000 0.499 164 L N 3.176 124.445 121.223 0.076 0.000 2.407 164 L HA 0.490 4.830 4.340 0.000 0.000 0.261 164 L C 0.945 177.851 176.870 0.059 0.000 1.108 164 L CA -0.019 54.857 54.840 0.061 0.000 0.995 164 L CB 0.574 42.686 42.059 0.088 0.000 1.349 164 L HN 0.361 nan 8.230 nan 0.000 0.423 165 S N -0.020 115.693 115.700 0.021 0.000 2.502 165 S HA 0.163 4.633 4.470 0.000 0.000 0.215 165 S C 0.945 175.518 174.600 -0.046 0.000 1.009 165 S CA 0.169 58.374 58.200 0.009 0.000 0.908 165 S CB -0.006 63.200 63.200 0.010 0.000 0.801 165 S HN 0.546 nan 8.310 nan 0.000 0.505 166 S N 0.678 116.340 115.700 -0.063 0.000 2.617 166 S HA 0.501 4.971 4.470 0.000 0.000 0.269 166 S C 1.229 175.735 174.600 -0.157 0.000 1.292 166 S CA 0.426 58.569 58.200 -0.095 0.000 1.010 166 S CB 0.123 63.282 63.200 -0.069 0.000 0.944 166 S HN 1.496 nan 8.310 nan 0.000 0.536 167 G N 1.333 110.016 108.800 -0.194 0.000 2.283 167 G HA2 -0.186 3.774 3.960 0.000 0.000 0.280 167 G HA3 -0.186 3.774 3.960 0.000 0.000 0.280 167 G C -0.086 174.589 174.900 -0.375 0.000 1.029 167 G CA 0.452 45.394 45.100 -0.264 0.000 0.840 167 G HN 0.917 nan 8.290 nan 0.000 0.505 168 V N -0.183 119.493 119.914 -0.396 0.000 2.483 168 V HA 0.590 4.710 4.120 0.000 0.000 0.295 168 V C 0.019 175.855 176.094 -0.430 0.000 1.035 168 V CA -0.728 61.370 62.300 -0.337 0.000 0.896 168 V CB 1.773 33.521 31.823 -0.126 0.000 0.986 168 V HN 0.429 nan 8.190 nan 0.000 0.447 169 H N 1.488 120.527 119.070 -0.051 0.000 2.991 169 H HA 0.397 4.953 4.556 0.000 0.000 0.304 169 H C -0.493 174.734 175.328 -0.168 0.000 1.040 169 H CA -0.411 55.517 56.048 -0.200 0.000 1.410 169 H CB 1.290 30.903 29.762 -0.249 0.000 1.529 169 H HN 0.607 nan 8.280 nan 0.000 0.509 170 T N 4.611 119.136 114.554 -0.048 0.000 2.753 170 T HA 0.208 4.558 4.350 0.000 0.000 0.297 170 T C -0.152 174.510 174.700 -0.064 0.000 0.981 170 T CA -0.552 61.595 62.100 0.078 0.000 0.956 170 T CB -0.107 68.819 68.868 0.098 0.000 0.936 170 T HN 0.201 nan 8.240 nan 0.000 0.463 171 F N 4.756 124.778 119.950 0.119 0.000 2.389 171 F HA 0.368 4.895 4.527 0.000 0.000 0.337 171 F C -1.392 174.464 175.800 0.094 0.000 1.112 171 F CA -2.643 55.413 58.000 0.093 0.000 1.192 171 F CB -0.030 39.019 39.000 0.080 0.000 1.185 171 F HN 0.329 nan 8.300 nan 0.000 0.552 172 P HA 0.115 nan 4.420 nan 0.000 0.266 172 P C -0.786 176.642 177.300 0.214 0.000 1.195 172 P CA -0.269 62.938 63.100 0.179 0.000 0.768 172 P CB 0.555 32.339 31.700 0.141 0.000 0.838 173 A N 3.187 126.137 122.820 0.217 0.000 2.445 173 A HA 0.311 4.631 4.320 0.000 0.000 0.242 173 A C 0.050 177.797 177.584 0.271 0.000 1.075 173 A CA -0.236 51.966 52.037 0.275 0.000 0.777 173 A CB 0.034 19.225 19.000 0.318 0.000 1.013 173 A HN 0.402 nan 8.150 nan 0.000 0.493 174 V N 3.372 123.410 119.914 0.208 0.000 2.417 174 V HA 0.317 4.437 4.120 0.000 0.000 0.291 174 V C -0.364 175.732 176.094 0.004 0.000 1.024 174 V CA -0.525 61.839 62.300 0.108 0.000 0.861 174 V CB 1.300 33.161 31.823 0.064 0.000 0.985 174 V HN 0.793 nan 8.190 nan 0.000 0.436 175 L N 5.184 126.333 121.223 -0.124 0.000 2.276 175 L HA 0.586 4.926 4.340 0.000 0.000 0.286 175 L C -0.280 176.460 176.870 -0.217 0.000 1.061 175 L CA 0.550 55.160 54.840 -0.384 0.000 0.807 175 L CB 1.097 42.812 42.059 -0.574 0.000 1.177 175 L HN 0.849 nan 8.230 nan 0.000 0.429 176 Q N 3.410 123.084 119.800 -0.209 0.000 2.263 176 Q HA 0.384 4.725 4.340 0.000 0.000 0.262 176 Q C -0.565 175.349 176.000 -0.143 0.000 0.984 176 Q CA -0.290 55.431 55.803 -0.136 0.000 0.813 176 Q CB 1.440 30.128 28.738 -0.083 0.000 1.299 176 Q HN 0.738 nan 8.270 nan 0.000 0.428 177 S N 4.031 119.651 115.700 -0.134 0.000 3.706 177 S HA -0.153 4.317 4.470 0.000 0.000 0.363 177 S C -0.451 174.037 174.600 -0.188 0.000 0.999 177 S CA 1.132 59.253 58.200 -0.132 0.000 1.143 177 S CB -1.239 61.904 63.200 -0.095 0.000 0.902 177 S HN 1.015 nan 8.310 nan 0.000 0.476 178 D N -1.256 118.989 120.400 -0.259 0.000 3.041 178 D HA -0.193 4.447 4.640 0.000 0.000 0.220 178 D C -0.202 175.849 176.300 -0.416 0.000 1.157 178 D CA 1.428 55.174 54.000 -0.424 0.000 0.876 178 D CB -1.163 39.375 40.800 -0.436 0.000 1.107 178 D HN 0.644 nan 8.370 nan 0.000 0.422 179 L N 0.105 121.168 121.223 -0.266 0.000 2.464 179 L HA 0.388 4.728 4.340 0.000 0.000 0.266 179 L C -0.169 176.573 176.870 -0.214 0.000 0.965 179 L CA -0.960 53.792 54.840 -0.148 0.000 0.833 179 L CB 1.529 43.533 42.059 -0.091 0.000 1.296 179 L HN -0.202 nan 8.230 nan 0.000 0.405 180 Y N 0.813 120.918 120.300 -0.324 0.000 2.326 180 Y HA 0.600 5.150 4.550 0.000 0.000 0.324 180 Y C 0.562 176.218 175.900 -0.408 0.000 1.291 180 Y CA -0.092 57.722 58.100 -0.476 0.000 1.348 180 Y CB 1.814 39.722 38.460 -0.919 0.000 1.294 180 Y HN 0.394 nan 8.280 nan 0.000 0.525 181 T N 2.802 117.382 114.554 0.044 0.000 3.097 181 T HA 0.590 4.940 4.350 0.000 0.000 0.332 181 T C -1.817 173.018 174.700 0.225 0.000 1.269 181 T CA -0.747 61.446 62.100 0.155 0.000 1.076 181 T CB 1.237 70.162 68.868 0.095 0.000 1.209 181 T HN 0.504 nan 8.240 nan 0.000 0.474 182 L N 0.125 121.505 121.223 0.261 0.000 2.540 182 L HA 1.022 5.362 4.340 0.000 0.000 0.256 182 L C -0.497 176.489 176.870 0.193 0.000 1.001 182 L CA -0.871 54.109 54.840 0.235 0.000 0.843 182 L CB 1.657 43.877 42.059 0.269 0.000 1.436 182 L HN 0.662 nan 8.230 nan 0.000 0.410 183 S N -0.111 115.715 115.700 0.210 0.000 2.634 183 S HA 0.945 5.415 4.470 0.000 0.000 0.296 183 S C -0.531 174.293 174.600 0.374 0.000 1.104 183 S CA -0.358 57.962 58.200 0.200 0.000 0.920 183 S CB 1.598 64.829 63.200 0.052 0.000 1.111 183 S HN 1.238 nan 8.310 nan 0.000 0.493 184 S N 0.414 116.343 115.700 0.382 0.000 2.536 184 S HA 0.755 5.225 4.470 0.000 0.000 0.271 184 S C -1.117 173.784 174.600 0.503 0.000 1.134 184 S CA -0.431 58.071 58.200 0.503 0.000 0.897 184 S CB 1.218 64.695 63.200 0.461 0.000 1.094 184 S HN 1.460 nan 8.310 nan 0.000 0.473 185 S N 2.300 118.250 115.700 0.417 0.000 2.568 185 S HA 0.872 5.342 4.470 0.000 0.000 0.293 185 S C -1.088 173.407 174.600 -0.174 0.000 1.089 185 S CA -0.762 57.528 58.200 0.149 0.000 0.945 185 S CB 1.573 64.901 63.200 0.213 0.000 1.077 185 S HN 1.180 nan 8.310 nan 0.000 0.485 186 V N 1.507 121.106 119.914 -0.525 0.000 2.760 186 V HA 0.749 4.869 4.120 0.000 0.000 0.309 186 V C -1.193 174.619 176.094 -0.469 0.000 1.077 186 V CA -0.103 61.775 62.300 -0.704 0.000 0.910 186 V CB 2.271 33.239 31.823 -1.425 0.000 1.008 186 V HN 1.142 nan 8.190 nan 0.000 0.424 187 T N 6.132 120.492 114.554 -0.324 0.000 2.792 187 T HA 0.702 5.052 4.350 0.000 0.000 0.280 187 T C -0.553 174.040 174.700 -0.178 0.000 0.990 187 T CA -0.339 61.633 62.100 -0.213 0.000 0.960 187 T CB 1.308 70.100 68.868 -0.125 0.000 0.939 187 T HN 1.083 nan 8.240 nan 0.000 0.439 188 V N 1.144 120.973 119.914 -0.141 0.000 3.040 188 V HA 0.824 4.944 4.120 0.000 0.000 0.312 188 V C -2.834 173.247 176.094 -0.021 0.000 1.115 188 V CA -3.284 58.971 62.300 -0.076 0.000 0.998 188 V CB 1.844 33.632 31.823 -0.058 0.000 1.042 188 V HN 0.541 nan 8.190 nan 0.000 0.433 189 P HA 0.079 nan 4.420 nan 0.000 0.266 189 P C 1.019 178.354 177.300 0.057 0.000 1.195 189 P CA 0.677 63.790 63.100 0.022 0.000 0.768 189 P CB 1.168 32.879 31.700 0.018 0.000 0.838 190 S N 1.482 117.219 115.700 0.062 0.000 2.440 190 S HA -0.158 4.312 4.470 0.000 0.000 0.238 190 S C 1.476 176.131 174.600 0.093 0.000 1.010 190 S CA 1.389 59.648 58.200 0.098 0.000 0.972 190 S CB -1.266 61.979 63.200 0.075 0.000 0.774 190 S HN 0.584 nan 8.310 nan 0.000 0.501 191 S N -0.486 115.251 115.700 0.060 0.000 2.743 191 S HA 0.252 4.722 4.470 0.000 0.000 0.230 191 S C 0.903 175.532 174.600 0.049 0.000 0.950 191 S CA 0.084 58.309 58.200 0.042 0.000 0.976 191 S CB -0.177 63.039 63.200 0.026 0.000 0.779 191 S HN 0.465 nan 8.310 nan 0.000 0.487 192 T N -0.016 114.589 114.554 0.085 0.000 2.987 192 T HA 0.241 4.591 4.350 0.000 0.000 0.248 192 T C -0.600 174.199 174.700 0.165 0.000 0.997 192 T CA -0.151 62.008 62.100 0.099 0.000 1.013 192 T CB 0.122 69.046 68.868 0.092 0.000 1.077 192 T HN 0.651 nan 8.240 nan 0.000 0.483 193 W N 3.730 125.027 121.300 -0.004 0.000 2.702 193 W HA 0.492 5.152 4.660 0.000 0.000 0.331 193 W C -2.412 174.110 176.519 0.005 0.000 1.049 193 W CA -2.239 55.108 57.345 0.003 0.000 1.230 193 W CB 1.745 31.203 29.460 -0.003 0.000 1.408 193 W HN -0.211 nan 8.180 nan 0.000 0.492 194 P HA -0.000 nan 4.420 nan 0.000 0.261 194 P C 1.002 178.084 177.300 -0.364 0.000 1.352 194 P CA 0.600 63.100 63.100 -0.999 0.000 0.891 194 P CB 0.293 31.203 31.700 -1.316 0.000 1.383 195 S N -0.463 115.128 115.700 -0.180 0.000 2.368 195 S HA -0.104 4.366 4.470 0.000 0.000 0.225 195 S C 0.832 175.409 174.600 -0.037 0.000 1.030 195 S CA 0.703 58.850 58.200 -0.089 0.000 0.999 195 S CB -0.656 62.516 63.200 -0.046 0.000 0.844 195 S HN 0.257 nan 8.310 nan 0.000 0.459 196 E N 1.077 121.285 120.200 0.013 0.000 2.191 196 E HA 0.391 4.741 4.350 0.000 0.000 0.274 196 E C -0.935 175.739 176.600 0.124 0.000 0.948 196 E CA -0.492 55.944 56.400 0.061 0.000 0.802 196 E CB 1.483 31.228 29.700 0.076 0.000 1.137 196 E HN 0.097 nan 8.360 nan 0.000 0.397 197 T N 1.558 116.185 114.554 0.122 0.000 2.901 197 T HA 0.208 4.558 4.350 0.000 0.000 0.301 197 T C -0.326 174.516 174.700 0.237 0.000 1.012 197 T CA -0.197 62.009 62.100 0.177 0.000 1.135 197 T CB 0.500 69.441 68.868 0.121 0.000 0.936 197 T HN 0.088 nan 8.240 nan 0.000 0.539 198 V N 3.925 124.034 119.914 0.325 0.000 2.525 198 V HA 0.676 4.796 4.120 0.000 0.000 0.299 198 V C 0.097 176.393 176.094 0.336 0.000 1.034 198 V CA -0.818 61.669 62.300 0.311 0.000 0.863 198 V CB 1.900 33.856 31.823 0.221 0.000 0.999 198 V HN 1.099 nan 8.190 nan 0.000 0.423 199 T N 1.673 116.422 114.554 0.325 0.000 2.933 199 T HA 0.513 4.863 4.350 0.000 0.000 0.305 199 T C -0.393 174.296 174.700 -0.018 0.000 1.092 199 T CA -0.690 61.517 62.100 0.178 0.000 1.008 199 T CB 1.356 70.276 68.868 0.088 0.000 1.102 199 T HN 1.017 nan 8.240 nan 0.000 0.469 200 C N 3.606 122.654 119.300 -0.420 0.000 2.330 200 C HA 0.738 5.198 4.460 0.000 0.000 0.344 200 C C -0.086 174.605 174.990 -0.499 0.000 1.273 200 C CA -0.956 57.468 59.018 -0.990 0.000 1.879 200 C CB -0.434 26.348 27.740 -1.597 0.000 2.376 200 C HN 0.861 nan 8.230 nan 0.000 0.534 201 N N 2.943 121.388 118.700 -0.425 0.000 2.437 201 N HA 0.525 5.265 4.740 0.000 0.000 0.259 201 N C -1.013 174.347 175.510 -0.250 0.000 0.983 201 N CA -0.207 52.693 53.050 -0.250 0.000 0.937 201 N CB 1.918 40.308 38.487 -0.162 0.000 1.122 201 N HN 0.671 nan 8.380 nan 0.000 0.499 202 V N 0.808 120.598 119.914 -0.207 0.000 2.531 202 V HA 0.774 4.894 4.120 0.000 0.000 0.301 202 V C -0.260 175.749 176.094 -0.142 0.000 1.034 202 V CA -0.882 61.303 62.300 -0.192 0.000 0.865 202 V CB 1.524 33.218 31.823 -0.215 0.000 0.995 202 V HN 0.781 nan 8.190 nan 0.000 0.424 203 A N 2.664 125.407 122.820 -0.127 0.000 2.386 203 A HA 0.780 5.100 4.320 0.000 0.000 0.311 203 A C -0.893 176.655 177.584 -0.060 0.000 1.068 203 A CA -0.529 51.457 52.037 -0.085 0.000 0.743 203 A CB 1.357 20.311 19.000 -0.078 0.000 1.258 203 A HN 1.020 nan 8.150 nan 0.000 0.429 204 H N 4.585 123.562 119.070 -0.155 0.000 2.854 204 H HA 0.276 4.832 4.556 0.000 0.000 0.275 204 H C -2.141 173.126 175.328 -0.100 0.000 1.198 204 H CA -1.961 53.988 56.048 -0.165 0.000 1.489 204 H CB 1.766 31.426 29.762 -0.169 0.000 1.519 204 H HN 0.449 nan 8.280 nan 0.000 0.503 205 P HA -0.166 nan 4.420 nan 0.000 0.217 205 P C 1.338 178.433 177.300 -0.342 0.000 1.148 205 P CA 1.384 64.340 63.100 -0.240 0.000 0.828 205 P CB 0.191 31.796 31.700 -0.158 0.000 0.783 206 A N 0.600 123.061 122.820 -0.599 0.000 2.019 206 A HA -0.109 4.211 4.320 0.000 0.000 0.219 206 A C 2.111 179.502 177.584 -0.322 0.000 1.164 206 A CA 2.029 53.799 52.037 -0.446 0.000 0.644 206 A CB -1.082 17.670 19.000 -0.412 0.000 0.805 206 A HN 0.413 nan 8.150 nan 0.000 0.449 207 S N -2.275 113.191 115.700 -0.390 0.000 2.593 207 S HA 0.335 4.805 4.470 0.000 0.000 0.236 207 S C 0.528 175.099 174.600 -0.048 0.000 0.991 207 S CA 0.766 58.927 58.200 -0.066 0.000 0.963 207 S CB -0.297 63.005 63.200 0.170 0.000 0.865 207 S HN 1.069 nan 8.310 nan 0.000 0.488 208 S N 1.099 116.734 115.700 -0.109 0.000 3.550 208 S HA -0.149 4.321 4.470 0.000 0.000 0.372 208 S C -0.062 174.519 174.600 -0.031 0.000 0.966 208 S CA 0.950 59.110 58.200 -0.067 0.000 1.229 208 S CB -1.924 61.248 63.200 -0.048 0.000 0.917 208 S HN 0.785 nan 8.310 nan 0.000 0.496 209 T N 2.969 117.514 114.554 -0.014 0.000 2.794 209 T HA 0.559 4.909 4.350 0.000 0.000 0.280 209 T C -0.264 174.423 174.700 -0.021 0.000 0.987 209 T CA -0.547 61.556 62.100 0.005 0.000 0.993 209 T CB 1.510 70.410 68.868 0.053 0.000 0.939 209 T HN 0.354 nan 8.240 nan 0.000 0.449 210 K N 1.752 122.133 120.400 -0.032 0.000 2.443 210 K HA 0.760 5.080 4.320 0.000 0.000 0.252 210 K C -1.653 174.915 176.600 -0.052 0.000 0.933 210 K CA -0.859 55.400 56.287 -0.048 0.000 0.792 210 K CB 2.787 35.261 32.500 -0.042 0.000 1.185 210 K HN 0.351 nan 8.250 nan 0.000 0.425 211 V N 2.450 122.321 119.914 -0.072 0.000 2.817 211 V HA 0.288 4.408 4.120 0.000 0.000 0.303 211 V C -1.914 174.125 176.094 -0.091 0.000 1.151 211 V CA -0.652 61.604 62.300 -0.073 0.000 0.929 211 V CB 2.078 33.853 31.823 -0.080 0.000 1.030 211 V HN 0.733 nan 8.190 nan 0.000 0.427 212 D N 5.045 125.404 120.400 -0.069 0.000 2.460 212 D HA 0.329 4.969 4.640 0.000 0.000 0.232 212 D C -0.552 175.716 176.300 -0.053 0.000 1.079 212 D CA -0.348 53.608 54.000 -0.072 0.000 0.864 212 D CB 1.811 42.586 40.800 -0.042 0.000 1.048 212 D HN 0.420 nan 8.370 nan 0.000 0.523 213 K N 2.409 122.761 120.400 -0.080 0.000 2.268 213 K HA 0.132 4.452 4.320 0.000 0.000 0.276 213 K C -0.133 176.473 176.600 0.009 0.000 1.080 213 K CA -0.634 55.632 56.287 -0.035 0.000 0.910 213 K CB 0.569 33.037 32.500 -0.054 0.000 1.163 213 K HN 0.070 nan 8.250 nan 0.000 0.465 214 K N 4.698 125.134 120.400 0.060 0.000 2.326 214 K HA 0.135 4.455 4.320 0.000 0.000 0.275 214 K C -0.356 176.351 176.600 0.178 0.000 1.018 214 K CA -0.443 55.919 56.287 0.124 0.000 0.962 214 K CB 0.502 33.072 32.500 0.118 0.000 0.953 214 K HN 0.518 nan 8.250 nan 0.000 0.475 215 I N 5.338 126.069 120.570 0.268 0.000 2.291 215 I HA 0.138 4.308 4.170 0.000 0.000 0.290 215 I C -0.199 176.216 176.117 0.497 0.000 1.050 215 I CA -0.539 60.947 61.300 0.309 0.000 1.245 215 I CB 0.717 38.843 38.000 0.210 0.000 1.405 215 I HN 0.280 nan 8.210 nan 0.000 0.478 216 V N 8.969 129.109 119.914 0.377 0.000 2.472 216 V HA 0.399 4.519 4.120 0.000 0.000 0.290 216 V C -1.433 174.901 176.094 0.401 0.000 1.037 216 V CA -1.174 61.325 62.300 0.332 0.000 0.908 216 V CB 1.530 33.455 31.823 0.169 0.000 0.985 216 V HN 0.631 nan 8.190 nan 0.000 0.454 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.255 63.100 0.259 0.000 0.800 217 P CB 0.000 31.588 31.700 -0.186 0.000 0.726