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 1orq_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT SLYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YINYSGYTSY NPSLKSRISI TRDTSKNQFF LQLHSVTTED TATYScTRGV DATA SEQUENCE DYFAMDYWGQ GASVTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPALLQSDLY TLSSSVTVTS NTWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.357 176.300 0.095 0.000 2.045 1 D CA 0.000 54.045 54.000 0.076 0.000 0.868 1 D CB 0.000 40.870 40.800 0.116 0.000 0.688 2 V N 1.111 121.066 119.914 0.068 0.000 3.126 2 V HA 0.798 4.918 4.120 0.000 0.000 0.314 2 V C -1.169 174.872 176.094 -0.087 0.000 1.138 2 V CA -0.719 61.657 62.300 0.126 0.000 1.034 2 V CB 2.253 34.359 31.823 0.473 0.000 1.075 2 V HN 0.137 nan 8.190 nan 0.000 0.442 3 Q N 1.175 120.997 119.800 0.037 0.000 2.468 3 Q HA 0.680 5.020 4.340 0.000 0.000 0.263 3 Q C -2.365 173.684 176.000 0.081 0.000 0.979 3 Q CA -0.887 54.918 55.803 0.003 0.000 0.932 3 Q CB 1.611 30.323 28.738 -0.042 0.000 1.462 3 Q HN 0.404 nan 8.270 nan 0.000 0.403 4 L N 1.159 122.442 121.223 0.100 0.000 2.334 4 L HA 0.666 5.006 4.340 0.000 0.000 0.270 4 L C -0.496 176.410 176.870 0.061 0.000 1.018 4 L CA -0.529 54.375 54.840 0.106 0.000 0.811 4 L CB 1.724 43.880 42.059 0.162 0.000 1.271 4 L HN 0.736 nan 8.230 nan 0.000 0.443 5 Q N 0.667 120.491 119.800 0.039 0.000 2.350 5 Q HA 0.401 4.741 4.340 0.000 0.000 0.255 5 Q C -1.385 174.653 176.000 0.063 0.000 0.951 5 Q CA -0.500 55.330 55.803 0.046 0.000 0.751 5 Q CB 1.538 30.295 28.738 0.032 0.000 1.296 5 Q HN 0.490 nan 8.270 nan 0.000 0.453 6 E N 0.854 121.119 120.200 0.109 0.000 2.404 6 E HA 0.493 4.843 4.350 0.000 0.000 0.261 6 E C -0.735 175.923 176.600 0.096 0.000 1.074 6 E CA 0.107 56.614 56.400 0.178 0.000 0.917 6 E CB 0.932 30.768 29.700 0.227 0.000 0.965 6 E HN 0.526 nan 8.360 nan 0.000 0.433 7 S N -0.100 115.647 115.700 0.079 0.000 2.558 7 S HA 0.845 5.315 4.470 0.000 0.000 0.277 7 S C -0.166 174.424 174.600 -0.016 0.000 1.143 7 S CA -0.463 57.749 58.200 0.021 0.000 0.865 7 S CB 1.639 64.853 63.200 0.023 0.000 1.102 7 S HN 0.970 nan 8.310 nan 0.000 0.454 8 G N 1.024 109.794 108.800 -0.050 0.000 2.362 8 G HA2 0.404 4.364 3.960 0.000 0.000 0.288 8 G HA3 0.404 4.364 3.960 0.000 0.000 0.288 8 G C -3.281 171.558 174.900 -0.100 0.000 1.305 8 G CA -0.310 44.740 45.100 -0.083 0.000 0.910 8 G HN 0.897 nan 8.290 nan 0.000 0.518 9 P HA 0.338 nan 4.420 nan 0.000 0.268 9 P C 0.772 177.996 177.300 -0.126 0.000 1.204 9 P CA 0.726 63.759 63.100 -0.112 0.000 0.768 9 P CB 1.190 32.825 31.700 -0.108 0.000 0.842 10 G N 1.528 110.255 108.800 -0.122 0.000 3.088 10 G HA2 0.298 4.258 3.960 0.000 0.000 0.217 10 G HA3 0.298 4.258 3.960 0.000 0.000 0.217 10 G C -0.148 174.679 174.900 -0.123 0.000 1.159 10 G CA 0.126 45.148 45.100 -0.130 0.000 0.760 10 G HN 0.485 nan 8.290 nan 0.000 0.550 11 L N 0.875 122.039 121.223 -0.098 0.000 2.482 11 L HA 0.717 5.057 4.340 0.000 0.000 0.263 11 L C -1.003 175.844 176.870 -0.037 0.000 0.957 11 L CA -1.319 53.485 54.840 -0.061 0.000 0.836 11 L CB 2.406 44.441 42.059 -0.039 0.000 1.324 11 L HN 0.112 nan 8.230 nan 0.000 0.406 12 V N 1.178 121.082 119.914 -0.016 0.000 2.808 12 V HA 0.631 4.751 4.120 0.000 0.000 0.308 12 V C -0.638 175.466 176.094 0.016 0.000 1.099 12 V CA -0.897 61.393 62.300 -0.018 0.000 0.920 12 V CB 1.836 33.626 31.823 -0.055 0.000 1.014 12 V HN 0.789 nan 8.190 nan 0.000 0.425 13 K N 3.964 124.373 120.400 0.015 0.000 2.298 13 K HA 0.407 4.727 4.320 0.000 0.000 0.280 13 K C -2.544 174.065 176.600 0.016 0.000 1.032 13 K CA -1.442 54.860 56.287 0.026 0.000 0.958 13 K CB 0.658 33.169 32.500 0.018 0.000 0.978 13 K HN 0.537 nan 8.250 nan 0.000 0.472 14 P HA -0.187 nan 4.420 nan 0.000 0.261 14 P C -0.474 176.830 177.300 0.007 0.000 1.158 14 P CA 0.864 63.977 63.100 0.022 0.000 0.758 14 P CB 0.353 32.068 31.700 0.025 0.000 0.763 15 S N 1.187 116.890 115.700 0.006 0.000 3.430 15 S HA -0.197 4.273 4.470 0.000 0.000 0.442 15 S C -0.482 174.104 174.600 -0.023 0.000 0.845 15 S CA 0.788 58.984 58.200 -0.006 0.000 1.357 15 S CB -1.149 62.047 63.200 -0.006 0.000 0.925 15 S HN 0.636 nan 8.310 nan 0.000 0.642 16 Q N 1.019 120.800 119.800 -0.031 0.000 2.527 16 Q HA 0.586 4.926 4.340 0.000 0.000 0.280 16 Q C -0.990 174.977 176.000 -0.055 0.000 0.977 16 Q CA -0.331 55.441 55.803 -0.051 0.000 0.837 16 Q CB 1.787 30.500 28.738 -0.041 0.000 1.454 16 Q HN 0.395 nan 8.270 nan 0.000 0.387 17 S N 2.106 117.762 115.700 -0.074 0.000 2.481 17 S HA 0.316 4.786 4.470 0.000 0.000 0.276 17 S C -0.473 174.078 174.600 -0.081 0.000 1.247 17 S CA -0.512 57.660 58.200 -0.047 0.000 1.053 17 S CB 0.116 63.297 63.200 -0.032 0.000 0.925 17 S HN 0.529 nan 8.310 nan 0.000 0.491 18 L N 4.060 125.217 121.223 -0.109 0.000 2.360 18 L HA 0.394 4.734 4.340 0.000 0.000 0.276 18 L C -0.327 176.399 176.870 -0.240 0.000 1.121 18 L CA 0.361 55.078 54.840 -0.205 0.000 0.845 18 L CB 0.758 42.644 42.059 -0.289 0.000 1.143 18 L HN 0.531 nan 8.230 nan 0.000 0.452 19 S N 5.855 121.405 115.700 -0.250 0.000 2.542 19 S HA 0.795 5.265 4.470 0.000 0.000 0.293 19 S C -0.668 173.760 174.600 -0.287 0.000 1.089 19 S CA -0.581 57.473 58.200 -0.243 0.000 0.961 19 S CB 2.293 65.392 63.200 -0.169 0.000 1.062 19 S HN 0.605 nan 8.310 nan 0.000 0.483 20 L N 1.309 122.355 121.223 -0.294 0.000 2.465 20 L HA 0.608 4.948 4.340 0.000 0.000 0.257 20 L C -0.957 175.910 176.870 -0.005 0.000 0.988 20 L CA -0.623 54.054 54.840 -0.272 0.000 0.827 20 L CB 2.780 44.459 42.059 -0.633 0.000 1.397 20 L HN 0.542 nan 8.230 nan 0.000 0.410 21 T N 0.660 115.297 114.554 0.137 0.000 2.930 21 T HA 0.170 4.520 4.350 0.000 0.000 0.313 21 T C -0.890 173.939 174.700 0.216 0.000 1.019 21 T CA -0.238 62.060 62.100 0.330 0.000 1.004 21 T CB 1.017 70.053 68.868 0.279 0.000 0.987 21 T HN 0.559 nan 8.240 nan 0.000 0.456 22 c N 5.184 123.821 118.600 0.063 0.000 2.303 22 c HA 0.701 5.271 4.570 0.000 0.000 0.341 22 c C 0.976 174.925 174.090 -0.236 0.000 1.244 22 c CA -0.307 55.876 56.329 -0.243 0.000 1.765 22 c CB -1.373 40.517 42.510 -1.034 0.000 2.379 22 c HN 0.940 nan 8.230 nan 0.000 0.530 23 T N 5.133 119.649 114.554 -0.063 0.000 2.821 23 T HA 0.454 4.804 4.350 0.000 0.000 0.307 23 T C -0.337 174.361 174.700 -0.003 0.000 1.034 23 T CA -0.482 61.601 62.100 -0.027 0.000 0.953 23 T CB 0.803 69.678 68.868 0.013 0.000 0.968 23 T HN 0.892 nan 8.240 nan 0.000 0.462 24 V N 5.167 125.076 119.914 -0.009 0.000 2.686 24 V HA 0.851 4.971 4.120 0.000 0.000 0.295 24 V C -0.060 176.037 176.094 0.006 0.000 1.057 24 V CA 0.205 62.516 62.300 0.018 0.000 1.012 24 V CB 1.339 33.124 31.823 -0.063 0.000 1.006 24 V HN 1.250 nan 8.190 nan 0.000 0.477 25 T N 1.941 116.530 114.554 0.059 0.000 2.952 25 T HA 0.704 5.054 4.350 0.000 0.000 0.305 25 T C 0.381 175.144 174.700 0.105 0.000 1.064 25 T CA 0.027 62.160 62.100 0.055 0.000 1.008 25 T CB 1.240 70.128 68.868 0.033 0.000 1.078 25 T HN 2.141 nan 8.240 nan 0.000 0.459 26 G N 0.425 109.285 108.800 0.101 0.000 2.179 26 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 26 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 26 G C -0.390 174.646 174.900 0.226 0.000 0.990 26 G CA 0.133 45.316 45.100 0.138 0.000 0.646 26 G HN 1.210 nan 8.290 nan 0.000 0.517 27 Y N -0.011 120.329 120.300 0.067 0.000 2.641 27 Y HA 0.594 5.144 4.550 0.000 0.000 0.333 27 Y C -0.498 175.401 175.900 -0.001 0.000 1.174 27 Y CA -0.180 57.973 58.100 0.088 0.000 1.057 27 Y CB 1.569 40.154 38.460 0.208 0.000 1.322 27 Y HN 0.490 nan 8.280 nan 0.000 0.457 28 S N 3.732 119.297 115.700 -0.225 0.000 2.462 28 S HA 0.358 4.828 4.470 0.000 0.000 0.294 28 S C 0.825 175.449 174.600 0.039 0.000 1.144 28 S CA -0.590 57.540 58.200 -0.117 0.000 1.088 28 S CB 0.281 63.377 63.200 -0.173 0.000 1.009 28 S HN 0.664 nan 8.310 nan 0.000 0.484 29 I N 2.592 122.973 120.570 -0.315 0.000 3.444 29 I HA 0.108 4.278 4.170 0.000 0.000 0.287 29 I C 1.235 177.305 176.117 -0.078 0.000 1.302 29 I CA 0.700 61.628 61.300 -0.619 0.000 1.368 29 I CB -0.830 36.533 38.000 -1.062 0.000 1.048 29 I HN 0.671 nan 8.210 nan 0.000 0.487 30 T N -4.138 110.421 114.554 0.008 0.000 3.085 30 T HA 0.314 4.664 4.350 0.000 0.000 0.264 30 T C 1.274 176.078 174.700 0.174 0.000 1.019 30 T CA -0.029 62.113 62.100 0.070 0.000 0.910 30 T CB 0.407 69.263 68.868 -0.020 0.000 1.059 30 T HN 0.231 nan 8.240 nan 0.000 0.542 31 S N 0.497 116.336 115.700 0.230 0.000 2.502 31 S HA 0.585 5.055 4.470 0.000 0.000 0.228 31 S C -0.102 174.615 174.600 0.196 0.000 1.061 31 S CA -0.146 58.162 58.200 0.181 0.000 0.935 31 S CB 0.117 63.326 63.200 0.015 0.000 0.809 31 S HN 0.461 nan 8.310 nan 0.000 0.510 32 L N -1.120 120.316 121.223 0.355 0.000 3.172 32 L HA 0.361 4.701 4.340 0.000 0.000 0.278 32 L C -2.156 174.784 176.870 0.117 0.000 0.979 32 L CA -0.638 54.111 54.840 -0.153 0.000 1.017 32 L CB -0.060 41.736 42.059 -0.438 0.000 1.540 32 L HN 0.301 nan 8.230 nan 0.000 0.392 33 Y N -1.249 118.890 120.300 -0.268 0.000 2.505 33 Y HA 0.141 4.691 4.550 0.000 0.000 0.021 33 Y C 0.173 175.844 175.900 -0.382 0.000 1.700 33 Y CA 0.763 58.638 58.100 -0.374 0.000 1.420 33 Y CB -1.223 36.878 38.460 -0.599 0.000 2.065 33 Y HN 1.036 nan 8.280 nan 0.000 0.254 34 A N 0.362 122.919 122.820 -0.438 0.000 2.312 34 A HA 0.729 5.049 4.320 0.000 0.000 0.326 34 A C -1.519 175.491 177.584 -0.957 0.000 1.172 34 A CA -0.641 51.002 52.037 -0.655 0.000 0.821 34 A CB 0.492 18.861 19.000 -1.051 0.000 1.166 34 A HN 0.552 nan 8.150 nan 0.000 0.493 35 W N 2.714 123.723 121.300 -0.485 0.000 2.296 35 W HA 0.470 5.130 4.660 0.000 0.000 0.316 35 W C -0.209 175.993 176.519 -0.527 0.000 1.022 35 W CA -0.425 56.495 57.345 -0.709 0.000 1.324 35 W CB 0.946 29.558 29.460 -1.413 0.000 1.227 35 W HN 0.820 nan 8.180 nan 0.000 0.409 36 N N 0.520 119.121 118.700 -0.164 0.000 2.402 36 N HA 0.578 5.318 4.740 0.000 0.000 0.294 36 N C -1.609 173.865 175.510 -0.060 0.000 1.203 36 N CA -1.098 51.973 53.050 0.035 0.000 0.838 36 N CB 1.008 39.644 38.487 0.248 0.000 1.306 36 N HN 0.339 nan 8.380 nan 0.000 0.510 37 W N -0.035 121.310 121.300 0.076 0.000 2.391 37 W HA 0.601 5.261 4.660 0.000 0.000 0.311 37 W C -0.797 175.645 176.519 -0.128 0.000 1.087 37 W CA -0.579 56.777 57.345 0.018 0.000 1.209 37 W CB 1.023 30.514 29.460 0.052 0.000 1.273 37 W HN 0.271 nan 8.180 nan 0.000 0.482 38 I N 4.424 125.096 120.570 0.170 0.000 2.418 38 I HA 0.360 4.530 4.170 0.000 0.000 0.287 38 I C -0.052 176.076 176.117 0.019 0.000 1.008 38 I CA -1.103 60.228 61.300 0.051 0.000 1.104 38 I CB 1.334 39.315 38.000 -0.031 0.000 1.264 38 I HN 0.355 nan 8.210 nan 0.000 0.438 39 R N 5.001 125.379 120.500 -0.203 0.000 2.532 39 R HA 0.713 5.053 4.340 0.000 0.000 0.295 39 R C -0.815 175.192 176.300 -0.487 0.000 0.968 39 R CA -0.876 54.892 56.100 -0.554 0.000 0.916 39 R CB 1.574 31.148 30.300 -1.210 0.000 1.124 39 R HN 0.574 nan 8.270 nan 0.000 0.463 40 Q N 3.152 122.705 119.800 -0.413 0.000 2.341 40 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 40 Q C -1.403 174.421 176.000 -0.292 0.000 1.013 40 Q CA -0.747 54.907 55.803 -0.249 0.000 0.798 40 Q CB 0.967 29.679 28.738 -0.042 0.000 1.253 40 Q HN 0.552 nan 8.270 nan 0.000 0.457 41 F N 4.158 124.102 119.950 -0.011 0.000 2.440 41 F HA 0.232 4.759 4.527 0.000 0.000 0.323 41 F C -1.240 174.576 175.800 0.027 0.000 1.192 41 F CA -1.833 56.170 58.000 0.005 0.000 1.252 41 F CB 0.088 39.096 39.000 0.013 0.000 1.214 41 F HN 0.616 nan 8.300 nan 0.000 0.578 42 P HA -0.111 nan 4.420 nan 0.000 0.216 42 P C 1.497 178.881 177.300 0.139 0.000 1.150 42 P CA 1.745 64.946 63.100 0.167 0.000 0.837 42 P CB 0.015 31.810 31.700 0.158 0.000 0.786 43 G N -1.101 107.788 108.800 0.148 0.000 2.708 43 G HA2 -0.173 3.787 3.960 0.000 0.000 0.210 43 G HA3 -0.173 3.787 3.960 0.000 0.000 0.210 43 G C 0.446 175.410 174.900 0.107 0.000 1.141 43 G CA 0.153 45.315 45.100 0.104 0.000 0.788 43 G HN 0.190 nan 8.290 nan 0.000 0.531 44 N N -0.923 117.856 118.700 0.133 0.000 2.869 44 N HA -0.120 4.620 4.740 0.000 0.000 0.249 44 N C 0.016 175.601 175.510 0.125 0.000 1.104 44 N CA 0.855 53.968 53.050 0.105 0.000 0.760 44 N CB -0.917 37.611 38.487 0.068 0.000 1.108 44 N HN 0.439 nan 8.380 nan 0.000 0.555 45 K N 0.688 121.210 120.400 0.203 0.000 2.185 45 K HA 0.417 4.737 4.320 0.000 0.000 0.271 45 K C 0.351 177.094 176.600 0.239 0.000 1.013 45 K CA -0.201 56.229 56.287 0.238 0.000 0.943 45 K CB 0.919 33.610 32.500 0.318 0.000 0.998 45 K HN 0.084 nan 8.250 nan 0.000 0.468 46 L N 2.688 124.031 121.223 0.200 0.000 2.305 46 L HA 0.298 4.638 4.340 0.000 0.000 0.284 46 L C -0.124 176.871 176.870 0.208 0.000 1.013 46 L CA -0.321 54.623 54.840 0.174 0.000 0.819 46 L CB 1.446 43.622 42.059 0.194 0.000 1.227 46 L HN 0.610 nan 8.230 nan 0.000 0.417 47 E N 3.727 124.019 120.200 0.152 0.000 2.185 47 E HA 0.105 4.455 4.350 0.000 0.000 0.261 47 E C -1.363 175.349 176.600 0.187 0.000 0.879 47 E CA -0.815 55.714 56.400 0.214 0.000 0.756 47 E CB 1.246 31.126 29.700 0.300 0.000 1.152 47 E HN 0.504 nan 8.360 nan 0.000 0.416 48 W N 6.641 127.985 121.300 0.072 0.000 2.251 48 W HA 0.057 4.717 4.660 0.000 0.000 0.327 48 W C 0.290 176.854 176.519 0.076 0.000 1.361 48 W CA 0.225 57.604 57.345 0.057 0.000 1.234 48 W CB 0.649 30.132 29.460 0.039 0.000 1.212 48 W HN 0.692 nan 8.180 nan 0.000 0.557 49 M N 4.544 123.776 119.600 -0.613 0.000 2.556 49 M HA 0.329 4.809 4.480 0.000 0.000 0.264 49 M C 1.013 176.679 176.300 -1.057 0.000 1.163 49 M CA 1.177 56.146 55.300 -0.552 0.000 1.186 49 M CB 0.038 32.507 32.600 -0.219 0.000 1.321 49 M HN 0.610 nan 8.290 nan 0.000 0.485 50 G N -0.433 107.413 108.800 -1.589 0.000 2.337 50 G HA2 0.320 4.280 3.960 0.000 0.000 0.298 50 G HA3 0.320 4.280 3.960 0.000 0.000 0.298 50 G C -2.216 172.513 174.900 -0.285 0.000 1.335 50 G CA -0.726 43.642 45.100 -1.219 0.000 0.875 50 G HN 0.251 nan 8.290 nan 0.000 0.579 51 Y N -1.498 118.804 120.300 0.003 0.000 2.829 51 Y HA 0.893 5.443 4.550 0.000 0.000 0.322 51 Y C -1.209 174.713 175.900 0.038 0.000 1.357 51 Y CA -2.232 55.909 58.100 0.070 0.000 1.081 51 Y CB 1.394 39.907 38.460 0.089 0.000 1.339 51 Y HN 1.066 nan 8.280 nan 0.000 0.469 52 I N 2.905 123.797 120.570 0.536 0.000 2.610 52 I HA 0.434 4.604 4.170 0.000 0.000 0.289 52 I C -1.857 174.394 176.117 0.224 0.000 1.163 52 I CA -0.644 60.866 61.300 0.350 0.000 1.044 52 I CB 1.572 39.682 38.000 0.184 0.000 1.251 52 I HN 0.969 nan 8.210 nan 0.000 0.424 53 N N 4.988 123.810 118.700 0.203 0.000 2.530 53 N HA 0.237 4.977 4.740 0.000 0.000 0.283 53 N C 0.743 176.334 175.510 0.134 0.000 1.238 53 N CA -0.245 52.892 53.050 0.145 0.000 0.971 53 N CB 0.075 38.651 38.487 0.148 0.000 1.195 53 N HN 0.636 nan 8.380 nan 0.000 0.583 54 Y N -1.398 118.967 120.300 0.107 0.000 2.173 54 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 54 Y C 1.850 177.733 175.900 -0.028 0.000 1.192 54 Y CA 1.800 59.949 58.100 0.081 0.000 1.176 54 Y CB -1.571 36.944 38.460 0.093 0.000 0.969 54 Y HN 0.532 nan 8.280 nan 0.000 0.519 55 S N -0.474 114.567 115.700 -1.099 0.000 2.562 55 S HA 0.325 4.795 4.470 0.000 0.000 0.221 55 S C 1.704 175.899 174.600 -0.675 0.000 0.975 55 S CA 0.320 57.955 58.200 -0.940 0.000 0.918 55 S CB -0.636 61.902 63.200 -1.104 0.000 0.772 55 S HN 1.346 nan 8.310 nan 0.000 0.531 56 G N 0.136 108.696 108.800 -0.400 0.000 2.137 56 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 56 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 56 G C -0.225 174.578 174.900 -0.163 0.000 1.002 56 G CA 0.017 44.969 45.100 -0.246 0.000 0.702 56 G HN 0.634 nan 8.290 nan 0.000 0.515 57 Y N 1.558 121.850 120.300 -0.014 0.000 2.335 57 Y HA 0.483 5.033 4.550 0.000 0.000 0.339 57 Y C 1.281 177.209 175.900 0.047 0.000 0.987 57 Y CA -0.334 57.770 58.100 0.007 0.000 1.140 57 Y CB 1.396 39.861 38.460 0.009 0.000 1.173 57 Y HN 0.259 nan 8.280 nan 0.000 0.486 58 T N 0.082 114.689 114.554 0.087 0.000 2.856 58 T HA 0.310 4.660 4.350 0.000 0.000 0.292 58 T C -0.080 174.334 174.700 -0.476 0.000 0.980 58 T CA -0.771 61.197 62.100 -0.219 0.000 1.091 58 T CB 1.536 70.121 68.868 -0.471 0.000 0.936 58 T HN 0.507 nan 8.240 nan 0.000 0.503 59 S N 2.998 118.280 115.700 -0.697 0.000 2.733 59 S HA 0.534 5.004 4.470 0.000 0.000 0.307 59 S C -1.265 173.070 174.600 -0.442 0.000 1.127 59 S CA -0.795 57.033 58.200 -0.621 0.000 1.097 59 S CB -0.138 62.529 63.200 -0.888 0.000 1.003 59 S HN 0.606 nan 8.310 nan 0.000 0.477 60 Y N 2.520 122.766 120.300 -0.090 0.000 2.480 60 Y HA 0.489 5.039 4.550 0.000 0.000 0.323 60 Y C 0.936 176.821 175.900 -0.024 0.000 1.267 60 Y CA -1.423 56.582 58.100 -0.159 0.000 1.336 60 Y CB 0.488 38.889 38.460 -0.098 0.000 1.361 60 Y HN 0.599 nan 8.280 nan 0.000 0.518 61 N N 2.673 121.415 118.700 0.070 0.000 2.438 61 N HA 0.152 4.892 4.740 0.000 0.000 0.282 61 N C -1.976 173.635 175.510 0.169 0.000 1.037 61 N CA -2.100 51.095 53.050 0.241 0.000 0.942 61 N CB 1.634 40.211 38.487 0.150 0.000 1.136 61 N HN 0.241 nan 8.380 nan 0.000 0.481 62 P HA -0.207 nan 4.420 nan 0.000 0.217 62 P C 1.036 178.385 177.300 0.082 0.000 1.158 62 P CA 1.642 64.812 63.100 0.117 0.000 0.887 62 P CB 0.139 31.904 31.700 0.110 0.000 0.792 63 S N 0.360 116.113 115.700 0.088 0.000 2.383 63 S HA -0.095 4.375 4.470 0.000 0.000 0.229 63 S C 2.078 176.703 174.600 0.042 0.000 1.030 63 S CA 1.308 59.549 58.200 0.067 0.000 1.002 63 S CB -0.910 62.341 63.200 0.086 0.000 0.829 63 S HN 0.209 nan 8.310 nan 0.000 0.467 64 L N 0.863 122.101 121.223 0.026 0.000 2.477 64 L HA 0.217 4.557 4.340 0.000 0.000 0.220 64 L C 2.185 179.006 176.870 -0.081 0.000 1.106 64 L CA 0.192 55.016 54.840 -0.027 0.000 0.851 64 L CB -0.492 41.536 42.059 -0.053 0.000 0.994 64 L HN 0.215 nan 8.230 nan 0.000 0.462 65 K N 1.551 121.930 120.400 -0.035 0.000 2.206 65 K HA -0.294 4.026 4.320 0.000 0.000 0.211 65 K C 1.886 178.433 176.600 -0.088 0.000 1.047 65 K CA 2.260 58.527 56.287 -0.032 0.000 0.933 65 K CB -0.078 32.453 32.500 0.053 0.000 0.721 65 K HN 0.451 nan 8.250 nan 0.000 0.471 66 S N -1.054 114.608 115.700 -0.065 0.000 2.605 66 S HA 0.140 4.610 4.470 0.000 0.000 0.217 66 S C 1.180 175.719 174.600 -0.103 0.000 0.958 66 S CA -0.258 57.904 58.200 -0.063 0.000 0.919 66 S CB 0.343 63.532 63.200 -0.017 0.000 0.780 66 S HN 0.356 nan 8.310 nan 0.000 0.507 67 R N -0.325 120.078 120.500 -0.161 0.000 2.444 67 R HA 0.485 4.825 4.340 0.000 0.000 0.201 67 R C 0.402 176.498 176.300 -0.341 0.000 0.861 67 R CA -0.221 55.767 56.100 -0.187 0.000 1.034 67 R CB 0.121 30.375 30.300 -0.077 0.000 1.347 67 R HN 0.337 nan 8.270 nan 0.000 0.659 68 I N 1.276 121.624 120.570 -0.370 0.000 2.638 68 I HA 0.080 4.250 4.170 0.000 0.000 0.286 68 I C -0.561 175.106 176.117 -0.750 0.000 1.088 68 I CA 0.378 61.382 61.300 -0.493 0.000 1.397 68 I CB 1.206 38.912 38.000 -0.490 0.000 1.414 68 I HN 0.017 nan 8.210 nan 0.000 0.566 69 S N 7.727 123.122 115.700 -0.508 0.000 2.511 69 S HA 0.435 4.905 4.470 0.000 0.000 0.233 69 S C -0.791 173.872 174.600 0.106 0.000 1.104 69 S CA -0.676 57.361 58.200 -0.271 0.000 1.129 69 S CB 0.251 63.352 63.200 -0.165 0.000 1.159 69 S HN 0.465 nan 8.310 nan 0.000 0.451 70 I N 4.902 125.752 120.570 0.468 0.000 2.371 70 I HA 0.382 4.552 4.170 0.000 0.000 0.290 70 I C 0.901 177.275 176.117 0.429 0.000 1.028 70 I CA -0.008 61.608 61.300 0.525 0.000 1.345 70 I CB 1.476 39.863 38.000 0.644 0.000 1.407 70 I HN 0.719 nan 8.210 nan 0.000 0.501 71 T N 4.005 118.803 114.554 0.408 0.000 2.742 71 T HA 0.838 5.188 4.350 0.000 0.000 0.282 71 T C -0.529 174.288 174.700 0.196 0.000 1.025 71 T CA -1.009 61.289 62.100 0.332 0.000 1.020 71 T CB 2.399 71.502 68.868 0.391 0.000 1.317 71 T HN 0.785 nan 8.240 nan 0.000 0.538 72 R N -0.526 120.028 120.500 0.089 0.000 2.733 72 R HA 0.693 5.033 4.340 0.000 0.000 0.272 72 R C -2.239 174.036 176.300 -0.043 0.000 1.029 72 R CA -0.870 55.108 56.100 -0.204 0.000 0.888 72 R CB 1.173 31.418 30.300 -0.092 0.000 1.251 72 R HN 0.634 nan 8.270 nan 0.000 0.464 73 D N 0.587 120.911 120.400 -0.127 0.000 2.400 73 D HA 0.142 4.782 4.640 0.000 0.000 0.272 73 D C 0.656 176.951 176.300 -0.008 0.000 1.220 73 D CA -0.293 53.754 54.000 0.077 0.000 0.897 73 D CB 1.456 42.441 40.800 0.307 0.000 1.134 73 D HN 0.654 nan 8.370 nan 0.000 0.507 74 T N -0.301 114.235 114.554 -0.029 0.000 2.680 74 T HA -0.317 4.033 4.350 0.000 0.000 0.268 74 T C 1.922 176.600 174.700 -0.038 0.000 1.033 74 T CA 1.799 63.866 62.100 -0.055 0.000 1.152 74 T CB -0.431 68.410 68.868 -0.046 0.000 0.859 74 T HN 0.261 nan 8.240 nan 0.000 0.452 75 S N 1.877 117.573 115.700 -0.006 0.000 2.365 75 S HA -0.180 4.290 4.470 0.000 0.000 0.221 75 S C 1.925 176.523 174.600 -0.003 0.000 1.037 75 S CA 1.620 59.820 58.200 0.000 0.000 1.060 75 S CB -0.394 62.818 63.200 0.020 0.000 0.974 75 S HN 0.708 nan 8.310 nan 0.000 0.427 76 K N 0.670 121.079 120.400 0.015 0.000 2.444 76 K HA 0.164 4.484 4.320 0.000 0.000 0.193 76 K C 0.326 176.916 176.600 -0.016 0.000 1.024 76 K CA 0.330 56.626 56.287 0.014 0.000 1.077 76 K CB -0.143 32.390 32.500 0.055 0.000 0.833 76 K HN 0.523 nan 8.250 nan 0.000 0.517 77 N N 2.516 121.184 118.700 -0.053 0.000 2.663 77 N HA -0.189 4.551 4.740 0.000 0.000 0.263 77 N C -1.630 173.815 175.510 -0.109 0.000 1.109 77 N CA 0.827 53.811 53.050 -0.110 0.000 0.701 77 N CB -0.795 37.631 38.487 -0.102 0.000 0.879 77 N HN 0.491 nan 8.380 nan 0.000 0.550 78 Q N -0.014 119.713 119.800 -0.121 0.000 2.403 78 Q HA 0.491 4.831 4.340 0.000 0.000 0.267 78 Q C -1.168 174.601 176.000 -0.386 0.000 0.991 78 Q CA -1.082 54.637 55.803 -0.140 0.000 0.906 78 Q CB 0.722 29.425 28.738 -0.058 0.000 1.422 78 Q HN 0.168 nan 8.270 nan 0.000 0.400 79 F N 0.342 119.934 119.950 -0.597 0.000 2.523 79 F HA 0.917 5.444 4.527 0.000 0.000 0.329 79 F C -1.245 174.231 175.800 -0.541 0.000 1.061 79 F CA -1.524 56.026 58.000 -0.750 0.000 0.967 79 F CB 0.844 39.658 39.000 -0.310 0.000 1.218 79 F HN 0.459 nan 8.300 nan 0.000 0.480 80 F N 0.984 121.127 119.950 0.323 0.000 2.620 80 F HA 0.734 5.261 4.527 0.000 0.000 0.320 80 F C -1.059 174.944 175.800 0.339 0.000 1.069 80 F CA -1.376 56.794 58.000 0.282 0.000 0.953 80 F CB 1.441 40.498 39.000 0.095 0.000 1.322 80 F HN 0.577 nan 8.300 nan 0.000 0.479 81 L N 1.766 123.031 121.223 0.070 0.000 2.346 81 L HA 0.599 4.939 4.340 0.000 0.000 0.276 81 L C -1.064 175.664 176.870 -0.237 0.000 1.006 81 L CA -0.531 54.109 54.840 -0.333 0.000 0.817 81 L CB 1.842 43.083 42.059 -1.363 0.000 1.272 81 L HN 0.794 nan 8.230 nan 0.000 0.421 82 Q N 4.525 124.228 119.800 -0.163 0.000 2.285 82 Q HA 0.533 4.873 4.340 0.000 0.000 0.269 82 Q C -2.143 173.759 176.000 -0.164 0.000 1.030 82 Q CA -0.581 55.140 55.803 -0.137 0.000 0.788 82 Q CB 1.895 30.604 28.738 -0.049 0.000 1.266 82 Q HN 0.808 nan 8.270 nan 0.000 0.438 83 L N 4.315 125.466 121.223 -0.119 0.000 2.342 83 L HA 0.422 4.762 4.340 0.000 0.000 0.276 83 L C -0.893 176.015 176.870 0.064 0.000 0.997 83 L CA -0.873 53.918 54.840 -0.081 0.000 0.838 83 L CB 1.170 43.176 42.059 -0.089 0.000 1.224 83 L HN 0.709 nan 8.230 nan 0.000 0.416 84 H N 2.132 121.150 119.070 -0.086 0.000 2.764 84 H HA 0.087 4.643 4.556 0.000 0.000 0.341 84 H C 0.605 175.905 175.328 -0.046 0.000 1.072 84 H CA -0.488 55.522 56.048 -0.064 0.000 1.444 84 H CB 0.944 30.673 29.762 -0.055 0.000 1.458 84 H HN 0.665 nan 8.280 nan 0.000 0.572 85 S N 0.287 116.018 115.700 0.051 0.000 3.275 85 S HA -0.130 4.340 4.470 0.000 0.000 0.385 85 S C 0.287 174.904 174.600 0.029 0.000 0.887 85 S CA 0.231 58.443 58.200 0.020 0.000 1.346 85 S CB -2.761 60.451 63.200 0.020 0.000 0.955 85 S HN 0.616 nan 8.310 nan 0.000 0.587 86 V N 0.107 120.033 119.914 0.020 0.000 3.264 86 V HA 0.904 5.024 4.120 0.000 0.000 0.304 86 V C 0.806 176.925 176.094 0.041 0.000 1.086 86 V CA -0.121 62.199 62.300 0.034 0.000 1.090 86 V CB 1.060 32.895 31.823 0.021 0.000 1.112 86 V HN 1.327 nan 8.190 nan 0.000 0.472 87 T N -2.697 111.893 114.554 0.061 0.000 2.865 87 T HA 0.363 4.713 4.350 0.000 0.000 0.294 87 T C 0.867 175.613 174.700 0.078 0.000 1.119 87 T CA 0.113 62.248 62.100 0.058 0.000 1.007 87 T CB 1.096 69.993 68.868 0.049 0.000 1.225 87 T HN 0.705 nan 8.240 nan 0.000 0.515 88 T N 0.744 115.340 114.554 0.070 0.000 2.755 88 T HA -0.195 4.155 4.350 0.000 0.000 0.266 88 T C 1.522 176.285 174.700 0.104 0.000 1.041 88 T CA 2.139 64.290 62.100 0.084 0.000 1.147 88 T CB -0.468 68.439 68.868 0.065 0.000 0.847 88 T HN 0.750 nan 8.240 nan 0.000 0.478 89 E N 0.550 120.806 120.200 0.093 0.000 2.208 89 E HA -0.094 4.256 4.350 0.000 0.000 0.193 89 E C 1.589 178.319 176.600 0.215 0.000 0.988 89 E CA 0.680 57.143 56.400 0.104 0.000 0.828 89 E CB -0.043 29.680 29.700 0.038 0.000 0.763 89 E HN 0.484 nan 8.360 nan 0.000 0.478 90 D N 0.885 121.413 120.400 0.213 0.000 2.378 90 D HA -0.045 4.595 4.640 0.000 0.000 0.227 90 D C 0.073 176.562 176.300 0.316 0.000 1.012 90 D CA 0.603 54.777 54.000 0.291 0.000 0.905 90 D CB -0.012 40.914 40.800 0.210 0.000 0.895 90 D HN -0.007 nan 8.370 nan 0.000 0.532 91 T N 1.318 116.026 114.554 0.257 0.000 2.817 91 T HA 0.422 4.772 4.350 0.000 0.000 0.295 91 T C 0.287 175.134 174.700 0.245 0.000 0.958 91 T CA -0.059 62.181 62.100 0.234 0.000 1.157 91 T CB 1.061 70.039 68.868 0.184 0.000 0.898 91 T HN 0.130 nan 8.240 nan 0.000 0.536 92 A N 3.326 126.280 122.820 0.223 0.000 2.483 92 A HA 0.722 5.042 4.320 0.000 0.000 0.306 92 A C -0.663 176.960 177.584 0.065 0.000 1.137 92 A CA -0.948 51.104 52.037 0.024 0.000 0.626 92 A CB 0.854 19.614 19.000 -0.400 0.000 1.352 92 A HN 0.503 nan 8.150 nan 0.000 0.508 93 T N 1.567 116.072 114.554 -0.081 0.000 2.801 93 T HA 0.563 4.913 4.350 0.000 0.000 0.306 93 T C -1.312 173.377 174.700 -0.020 0.000 1.020 93 T CA 0.263 62.388 62.100 0.040 0.000 0.948 93 T CB -0.362 68.528 68.868 0.036 0.000 0.962 93 T HN 0.323 nan 8.240 nan 0.000 0.465 94 Y N 2.213 122.510 120.300 -0.006 0.000 2.299 94 Y HA 0.533 5.083 4.550 0.000 0.000 0.326 94 Y C 1.109 177.131 175.900 0.204 0.000 1.164 94 Y CA -0.736 57.390 58.100 0.043 0.000 1.234 94 Y CB 1.023 39.421 38.460 -0.103 0.000 1.219 94 Y HN 0.683 nan 8.280 nan 0.000 0.497 95 S N 0.457 116.439 115.700 0.471 0.000 2.547 95 S HA 0.701 5.171 4.470 0.000 0.000 0.270 95 S C -1.140 173.670 174.600 0.351 0.000 1.150 95 S CA -1.224 57.247 58.200 0.451 0.000 0.850 95 S CB 0.569 63.998 63.200 0.382 0.000 1.118 95 S HN 0.875 nan 8.310 nan 0.000 0.461 96 c N 1.142 119.757 118.600 0.025 0.000 2.355 96 c HA 0.993 5.563 4.570 0.000 0.000 0.332 96 c C 0.572 174.540 174.090 -0.203 0.000 1.255 96 c CA -0.075 56.044 56.329 -0.350 0.000 1.792 96 c CB 0.028 42.041 42.510 -0.827 0.000 2.300 96 c HN 1.187 nan 8.230 nan 0.000 0.515 97 T N -0.195 114.176 114.554 -0.305 0.000 2.864 97 T HA 0.628 4.978 4.350 0.000 0.000 0.289 97 T C -0.903 173.584 174.700 -0.354 0.000 1.082 97 T CA -0.660 61.186 62.100 -0.423 0.000 1.009 97 T CB 1.660 69.979 68.868 -0.915 0.000 1.234 97 T HN 1.002 nan 8.240 nan 0.000 0.526 98 R N 0.541 120.767 120.500 -0.456 0.000 2.360 98 R HA 0.527 4.867 4.340 0.000 0.000 0.318 98 R C 0.103 176.001 176.300 -0.669 0.000 0.950 98 R CA -0.480 55.117 56.100 -0.838 0.000 0.837 98 R CB 0.974 30.642 30.300 -1.052 0.000 1.165 98 R HN 1.008 nan 8.270 nan 0.000 0.458 99 G N 2.862 111.288 108.800 -0.622 0.000 2.370 99 G HA2 0.389 4.349 3.960 0.000 0.000 0.272 99 G HA3 0.389 4.349 3.960 0.000 0.000 0.272 99 G C -0.023 174.743 174.900 -0.222 0.000 1.208 99 G CA -0.368 44.542 45.100 -0.317 0.000 0.856 99 G HN 0.403 nan 8.290 nan 0.000 0.500 100 V N 2.179 122.035 119.914 -0.096 0.000 4.876 100 V HA 0.289 4.409 4.120 0.000 0.000 0.280 100 V C 0.228 176.304 176.094 -0.031 0.000 1.427 100 V CA -0.592 61.723 62.300 0.025 0.000 0.805 100 V CB 0.800 32.529 31.823 -0.157 0.000 1.337 100 V HN 0.657 nan 8.190 nan 0.000 0.439 101 D N -0.486 119.851 120.400 -0.105 0.000 2.425 101 D HA 0.273 4.913 4.640 0.000 0.000 0.247 101 D C -0.420 175.730 176.300 -0.249 0.000 1.147 101 D CA 0.603 54.395 54.000 -0.346 0.000 0.879 101 D CB -0.227 40.336 40.800 -0.394 0.000 1.179 101 D HN 0.563 nan 8.370 nan 0.000 0.456 102 Y N 1.171 121.296 120.300 -0.292 0.000 4.409 102 Y HA -0.360 4.190 4.550 0.000 0.000 0.228 102 Y C 0.510 176.331 175.900 -0.133 0.000 1.108 102 Y CA -0.236 57.697 58.100 -0.278 0.000 1.955 102 Y CB -2.409 35.967 38.460 -0.140 0.000 1.615 102 Y HN 0.586 nan 8.280 nan 0.000 0.665 103 F N -3.079 116.863 119.950 -0.013 0.000 3.069 103 F HA -0.348 4.179 4.527 0.000 0.000 0.285 103 F C 1.218 176.984 175.800 -0.056 0.000 0.827 103 F CA -0.061 57.900 58.000 -0.065 0.000 1.108 103 F CB -1.378 37.582 39.000 -0.067 0.000 1.252 103 F HN 0.371 nan 8.300 nan 0.000 0.483 104 A N 1.234 124.136 122.820 0.138 0.000 2.454 104 A HA 0.526 4.846 4.320 0.000 0.000 0.260 104 A C 0.363 177.953 177.584 0.010 0.000 1.106 104 A CA -0.102 51.983 52.037 0.081 0.000 0.780 104 A CB 0.306 19.345 19.000 0.065 0.000 1.044 104 A HN 0.328 nan 8.150 nan 0.000 0.498 105 M N 3.312 122.926 119.600 0.022 0.000 2.108 105 M HA 0.151 4.631 4.480 0.000 0.000 0.347 105 M C 0.135 176.453 176.300 0.029 0.000 1.326 105 M CA -0.426 54.831 55.300 -0.073 0.000 1.126 105 M CB 0.854 33.360 32.600 -0.157 0.000 1.606 105 M HN 0.871 nan 8.290 nan 0.000 0.462 106 D N 2.042 122.379 120.400 -0.106 0.000 2.338 106 D HA -0.070 4.570 4.640 0.000 0.000 0.208 106 D C -0.100 176.362 176.300 0.270 0.000 0.997 106 D CA 0.907 54.890 54.000 -0.028 0.000 0.880 106 D CB 0.132 40.743 40.800 -0.314 0.000 0.980 106 D HN 0.545 nan 8.370 nan 0.000 0.509 107 Y N -0.046 120.217 120.300 -0.061 0.000 2.388 107 Y HA 0.308 4.858 4.550 0.000 0.000 0.328 107 Y C -0.673 175.251 175.900 0.040 0.000 0.963 107 Y CA -1.478 56.631 58.100 0.015 0.000 1.240 107 Y CB 0.794 39.222 38.460 -0.052 0.000 1.118 107 Y HN -0.238 nan 8.280 nan 0.000 0.484 108 W N 2.047 123.420 121.300 0.121 0.000 2.438 108 W HA 0.523 5.183 4.660 0.000 0.000 0.324 108 W C 0.603 177.151 176.519 0.048 0.000 1.119 108 W CA -0.292 57.097 57.345 0.073 0.000 1.221 108 W CB 1.237 30.731 29.460 0.056 0.000 1.253 108 W HN 0.513 nan 8.180 nan 0.000 0.555 109 G N 1.411 110.372 108.800 0.268 0.000 2.616 109 G HA2 0.021 3.981 3.960 0.000 0.000 0.268 109 G HA3 0.021 3.981 3.960 0.000 0.000 0.268 109 G C 0.647 175.661 174.900 0.192 0.000 1.213 109 G CA -0.377 44.831 45.100 0.180 0.000 0.926 109 G HN 0.493 nan 8.290 nan 0.000 0.523 110 Q N -0.137 119.735 119.800 0.121 0.000 2.217 110 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 110 Q C 1.398 177.465 176.000 0.112 0.000 0.988 110 Q CA 1.618 57.475 55.803 0.090 0.000 0.878 110 Q CB -0.599 28.172 28.738 0.055 0.000 0.909 110 Q HN 1.381 nan 8.270 nan 0.000 0.424 111 G N -0.308 108.587 108.800 0.159 0.000 3.338 111 G HA2 0.113 4.073 3.960 0.000 0.000 0.686 111 G HA3 0.113 4.073 3.960 0.000 0.000 0.686 111 G C -0.864 174.114 174.900 0.130 0.000 1.053 111 G CA -0.280 44.924 45.100 0.174 0.000 0.852 111 G HN 0.470 nan 8.290 nan 0.000 0.545 112 A N 2.243 125.159 122.820 0.159 0.000 2.291 112 A HA 0.889 5.209 4.320 0.000 0.000 0.311 112 A C 0.569 178.214 177.584 0.101 0.000 1.224 112 A CA 0.528 52.628 52.037 0.105 0.000 0.821 112 A CB 1.455 20.514 19.000 0.100 0.000 1.172 112 A HN 2.205 nan 8.150 nan 0.000 0.494 113 S N 1.646 117.371 115.700 0.042 0.000 2.564 113 S HA 0.514 4.984 4.470 0.000 0.000 0.278 113 S C -0.410 174.196 174.600 0.009 0.000 1.333 113 S CA -0.090 58.132 58.200 0.036 0.000 1.048 113 S CB 0.292 63.483 63.200 -0.015 0.000 0.900 113 S HN 0.926 nan 8.310 nan 0.000 0.505 114 V N 4.810 124.754 119.914 0.049 0.000 2.567 114 V HA 0.347 4.467 4.120 0.000 0.000 0.298 114 V C -0.299 175.813 176.094 0.031 0.000 1.047 114 V CA -0.724 61.567 62.300 -0.015 0.000 0.880 114 V CB 2.039 33.787 31.823 -0.125 0.000 1.009 114 V HN 0.960 nan 8.190 nan 0.000 0.429 115 T N 4.441 118.986 114.554 -0.016 0.000 2.795 115 T HA 0.566 4.916 4.350 0.000 0.000 0.282 115 T C -0.272 174.457 174.700 0.048 0.000 0.980 115 T CA -0.332 61.785 62.100 0.027 0.000 1.012 115 T CB 1.674 70.513 68.868 -0.050 0.000 0.936 115 T HN 0.325 nan 8.240 nan 0.000 0.457 116 V N 3.292 123.263 119.914 0.096 0.000 2.347 116 V HA 0.760 4.880 4.120 0.000 0.000 0.280 116 V C 0.088 176.261 176.094 0.131 0.000 1.021 116 V CA -0.207 62.146 62.300 0.088 0.000 0.847 116 V CB 1.211 33.082 31.823 0.081 0.000 0.990 116 V HN 0.957 nan 8.190 nan 0.000 0.444 117 S N 2.809 118.594 115.700 0.141 0.000 2.597 117 S HA 0.301 4.771 4.470 0.000 0.000 0.274 117 S C 0.600 175.283 174.600 0.139 0.000 1.132 117 S CA -0.071 58.228 58.200 0.165 0.000 0.835 117 S CB 2.012 65.384 63.200 0.288 0.000 1.092 117 S HN 0.567 nan 8.310 nan 0.000 0.457 118 S N 1.277 117.030 115.700 0.088 0.000 2.501 118 S HA 0.308 4.778 4.470 0.000 0.000 0.220 118 S C 0.950 175.579 174.600 0.048 0.000 0.997 118 S CA 0.464 58.697 58.200 0.055 0.000 0.919 118 S CB -0.213 63.000 63.200 0.022 0.000 0.778 118 S HN 1.043 nan 8.310 nan 0.000 0.523 119 A N 2.272 125.107 122.820 0.027 0.000 2.561 119 A HA 0.165 4.485 4.320 0.000 0.000 0.234 119 A C 0.338 177.956 177.584 0.057 0.000 1.055 119 A CA 0.153 52.133 52.037 -0.095 0.000 0.756 119 A CB -0.051 18.658 19.000 -0.484 0.000 0.986 119 A HN 0.369 nan 8.150 nan 0.000 0.505 120 K N 1.394 121.804 120.400 0.016 0.000 2.298 120 K HA 0.253 4.573 4.320 0.000 0.000 0.280 120 K C 0.411 177.161 176.600 0.250 0.000 1.032 120 K CA 0.092 56.447 56.287 0.113 0.000 0.958 120 K CB 0.613 33.147 32.500 0.056 0.000 0.978 120 K HN 0.707 nan 8.250 nan 0.000 0.472 121 T N 2.653 117.388 114.554 0.302 0.000 2.817 121 T HA 0.071 4.421 4.350 0.000 0.000 0.295 121 T C -0.283 174.580 174.700 0.272 0.000 0.958 121 T CA -0.085 62.237 62.100 0.370 0.000 1.157 121 T CB -0.084 68.925 68.868 0.236 0.000 0.898 121 T HN 0.722 nan 8.240 nan 0.000 0.536 122 T N 2.533 117.268 114.554 0.300 0.000 2.887 122 T HA 0.758 5.108 4.350 0.000 0.000 0.288 122 T C -0.106 174.654 174.700 0.100 0.000 1.021 122 T CA -0.732 61.470 62.100 0.171 0.000 1.000 122 T CB 1.544 70.486 68.868 0.124 0.000 1.034 122 T HN 0.862 nan 8.240 nan 0.000 0.467 123 A N 4.164 127.016 122.820 0.054 0.000 2.340 123 A HA 0.751 5.071 4.320 0.000 0.000 0.268 123 A C -2.233 175.326 177.584 -0.042 0.000 1.100 123 A CA -1.557 50.468 52.037 -0.021 0.000 0.803 123 A CB -0.130 18.885 19.000 0.026 0.000 1.043 123 A HN 0.815 nan 8.150 nan 0.000 0.488 124 P HA 0.393 nan 4.420 nan 0.000 0.285 124 P C -0.725 176.528 177.300 -0.078 0.000 1.269 124 P CA -0.398 62.683 63.100 -0.032 0.000 0.844 124 P CB 1.634 33.297 31.700 -0.062 0.000 1.094 125 S N 0.148 115.786 115.700 -0.103 0.000 2.472 125 S HA 0.470 4.940 4.470 0.000 0.000 0.303 125 S C -0.366 173.923 174.600 -0.519 0.000 1.099 125 S CA -0.660 57.371 58.200 -0.281 0.000 1.077 125 S CB 1.227 64.303 63.200 -0.207 0.000 1.031 125 S HN 0.452 nan 8.310 nan 0.000 0.487 126 V N 4.412 123.961 119.914 -0.608 0.000 2.604 126 V HA 0.753 4.873 4.120 0.000 0.000 0.305 126 V C -2.093 173.624 176.094 -0.629 0.000 1.043 126 V CA -0.433 61.555 62.300 -0.519 0.000 0.888 126 V CB 1.068 32.744 31.823 -0.246 0.000 0.995 126 V HN 0.807 nan 8.190 nan 0.000 0.429 127 Y N 4.737 125.061 120.300 0.040 0.000 2.509 127 Y HA 0.742 5.292 4.550 0.000 0.000 0.341 127 Y C -2.482 173.459 175.900 0.068 0.000 1.038 127 Y CA -2.996 55.134 58.100 0.050 0.000 1.089 127 Y CB 2.058 40.549 38.460 0.051 0.000 1.241 127 Y HN 0.471 nan 8.280 nan 0.000 0.468 128 P HA 0.310 nan 4.420 nan 0.000 0.291 128 P C -0.945 176.459 177.300 0.174 0.000 1.340 128 P CA -0.198 63.017 63.100 0.192 0.000 0.799 128 P CB 0.528 32.332 31.700 0.173 0.000 0.917 129 L N 2.877 124.199 121.223 0.166 0.000 2.328 129 L HA 0.507 4.847 4.340 0.000 0.000 0.280 129 L C 0.623 177.525 176.870 0.053 0.000 1.111 129 L CA -0.563 54.344 54.840 0.111 0.000 0.909 129 L CB 0.195 42.323 42.059 0.115 0.000 1.277 129 L HN 0.326 nan 8.230 nan 0.000 0.433 130 A N 5.817 128.673 122.820 0.060 0.000 2.290 130 A HA 0.703 5.023 4.320 0.000 0.000 0.310 130 A C -1.838 175.769 177.584 0.038 0.000 1.202 130 A CA -1.353 50.705 52.037 0.035 0.000 0.837 130 A CB 0.116 19.208 19.000 0.153 0.000 1.139 130 A HN 0.481 nan 8.150 nan 0.000 0.509 131 P HA -0.013 nan 4.420 nan 0.000 0.272 131 P C 0.431 177.770 177.300 0.065 0.000 1.210 131 P CA -0.122 62.992 63.100 0.024 0.000 0.789 131 P CB 0.165 31.878 31.700 0.023 0.000 0.849 132 V N 0.223 120.166 119.914 0.048 0.000 3.747 132 V HA -0.134 3.986 4.120 0.000 0.000 0.299 132 V C 1.447 177.578 176.094 0.062 0.000 1.103 132 V CA 0.131 62.459 62.300 0.046 0.000 1.154 132 V CB 0.101 31.943 31.823 0.032 0.000 1.127 132 V HN 0.799 nan 8.190 nan 0.000 0.482 133 C N 2.268 121.598 119.300 0.049 0.000 2.560 133 C HA 0.641 5.101 4.460 0.000 0.000 0.506 133 C C 0.906 175.921 174.990 0.042 0.000 1.116 133 C CA 0.327 59.375 59.018 0.050 0.000 1.425 133 C CB -2.194 25.569 27.740 0.039 0.000 1.543 133 C HN 1.304 nan 8.230 nan 0.000 0.586 134 G N 3.384 112.214 108.800 0.050 0.000 2.565 134 G HA2 -0.079 3.881 3.960 0.000 0.000 0.156 134 G HA3 -0.079 3.881 3.960 0.000 0.000 0.156 134 G C -0.588 174.334 174.900 0.037 0.000 1.074 134 G CA -0.151 44.973 45.100 0.041 0.000 0.804 134 G HN 0.570 nan 8.290 nan 0.000 0.496 135 D N 1.190 121.618 120.400 0.045 0.000 2.772 135 D HA 0.393 5.033 4.640 0.000 0.000 0.273 135 D C 0.880 177.202 176.300 0.037 0.000 1.233 135 D CA -0.131 53.891 54.000 0.035 0.000 0.984 135 D CB 0.043 40.862 40.800 0.032 0.000 1.000 135 D HN 0.064 nan 8.370 nan 0.000 0.514 136 T N 0.815 115.390 114.554 0.034 0.000 3.781 136 T HA 0.044 4.394 4.350 0.000 0.000 0.286 136 T C 1.761 176.475 174.700 0.023 0.000 1.277 136 T CA -0.061 62.058 62.100 0.032 0.000 1.136 136 T CB 0.201 69.087 68.868 0.029 0.000 1.202 136 T HN 0.321 nan 8.240 nan 0.000 0.884 137 T N -0.607 113.960 114.554 0.022 0.000 2.915 137 T HA 0.264 4.614 4.350 0.000 0.000 0.269 137 T C 1.278 175.987 174.700 0.015 0.000 1.071 137 T CA 0.660 62.770 62.100 0.015 0.000 1.132 137 T CB 0.130 69.005 68.868 0.012 0.000 0.878 137 T HN 0.639 nan 8.240 nan 0.000 0.479 138 G N 0.654 109.465 108.800 0.018 0.000 2.485 138 G HA2 0.355 4.315 3.960 0.000 0.000 0.182 138 G HA3 0.355 4.315 3.960 0.000 0.000 0.182 138 G C 0.305 175.217 174.900 0.021 0.000 1.172 138 G CA 0.065 45.175 45.100 0.017 0.000 0.996 138 G HN 0.386 nan 8.290 nan 0.000 0.496 139 S N -0.730 114.981 115.700 0.019 0.000 2.575 139 S HA 0.469 4.939 4.470 0.000 0.000 0.215 139 S C 0.827 175.441 174.600 0.025 0.000 0.966 139 S CA 0.841 59.055 58.200 0.022 0.000 0.911 139 S CB 0.299 63.509 63.200 0.017 0.000 0.780 139 S HN 0.748 nan 8.310 nan 0.000 0.514 140 S N 0.654 116.366 115.700 0.020 0.000 2.549 140 S HA 0.722 5.192 4.470 0.000 0.000 0.297 140 S C -0.866 173.744 174.600 0.016 0.000 1.115 140 S CA -0.512 57.697 58.200 0.014 0.000 1.059 140 S CB 1.393 64.596 63.200 0.005 0.000 1.046 140 S HN 0.205 nan 8.310 nan 0.000 0.506 141 V N 3.573 123.488 119.914 0.003 0.000 2.623 141 V HA 0.499 4.619 4.120 0.000 0.000 0.304 141 V C -0.504 175.530 176.094 -0.101 0.000 1.054 141 V CA -0.619 61.674 62.300 -0.011 0.000 0.882 141 V CB 2.140 34.001 31.823 0.063 0.000 1.002 141 V HN 0.960 nan 8.190 nan 0.000 0.424 142 T N 6.207 120.689 114.554 -0.120 0.000 2.829 142 T HA 0.828 5.178 4.350 0.000 0.000 0.280 142 T C -0.767 173.785 174.700 -0.248 0.000 0.999 142 T CA -0.386 61.610 62.100 -0.173 0.000 0.983 142 T CB 1.576 70.390 68.868 -0.090 0.000 0.968 142 T HN 0.243 nan 8.240 nan 0.000 0.446 143 L N 1.360 122.374 121.223 -0.347 0.000 2.277 143 L HA 0.978 5.318 4.340 0.000 0.000 0.254 143 L C 0.520 177.249 176.870 -0.235 0.000 1.044 143 L CA -0.524 54.096 54.840 -0.366 0.000 0.842 143 L CB 1.880 43.565 42.059 -0.623 0.000 1.422 143 L HN 0.894 nan 8.230 nan 0.000 0.422 144 G N -1.430 107.343 108.800 -0.045 0.000 2.660 144 G HA2 0.559 4.519 3.960 0.000 0.000 0.290 144 G HA3 0.559 4.519 3.960 0.000 0.000 0.290 144 G C -2.197 172.947 174.900 0.406 0.000 1.432 144 G CA -0.500 44.717 45.100 0.195 0.000 0.807 144 G HN 0.648 nan 8.290 nan 0.000 0.485 145 c N 0.805 119.693 118.600 0.479 0.000 2.431 145 c HA 0.774 5.344 4.570 0.000 0.000 0.321 145 c C -0.398 173.817 174.090 0.209 0.000 1.202 145 c CA -0.605 55.897 56.329 0.289 0.000 1.398 145 c CB -0.079 42.476 42.510 0.074 0.000 2.047 145 c HN 0.748 nan 8.230 nan 0.000 0.465 146 L N 6.523 127.852 121.223 0.176 0.000 2.280 146 L HA 0.688 5.028 4.340 0.000 0.000 0.287 146 L C -0.803 176.135 176.870 0.115 0.000 1.023 146 L CA -0.238 54.711 54.840 0.182 0.000 0.819 146 L CB 1.306 43.507 42.059 0.237 0.000 1.212 146 L HN 0.514 nan 8.230 nan 0.000 0.420 147 V N 5.792 125.775 119.914 0.115 0.000 2.334 147 V HA 0.401 4.521 4.120 0.000 0.000 0.281 147 V C -0.277 175.936 176.094 0.199 0.000 1.016 147 V CA -0.599 61.747 62.300 0.077 0.000 0.832 147 V CB 1.359 33.210 31.823 0.048 0.000 0.999 147 V HN 0.737 nan 8.190 nan 0.000 0.439 148 K N 2.698 123.194 120.400 0.160 0.000 2.385 148 K HA 0.819 5.139 4.320 0.000 0.000 0.248 148 K C 0.264 176.960 176.600 0.160 0.000 0.955 148 K CA -0.388 56.012 56.287 0.187 0.000 0.816 148 K CB 2.279 34.882 32.500 0.171 0.000 1.250 148 K HN 0.966 nan 8.250 nan 0.000 0.434 149 G N 1.881 110.734 108.800 0.089 0.000 2.368 149 G HA2 -0.233 3.727 3.960 0.000 0.000 0.290 149 G HA3 -0.233 3.727 3.960 0.000 0.000 0.290 149 G C -0.877 174.077 174.900 0.091 0.000 1.098 149 G CA 0.591 45.718 45.100 0.045 0.000 1.073 149 G HN 0.793 nan 8.290 nan 0.000 0.511 150 Y N -1.788 118.553 120.300 0.068 0.000 2.605 150 Y HA 0.897 5.447 4.550 0.000 0.000 0.343 150 Y C -0.753 175.317 175.900 0.283 0.000 1.036 150 Y CA -3.270 54.816 58.100 -0.023 0.000 1.065 150 Y CB 1.557 39.804 38.460 -0.356 0.000 1.288 150 Y HN 0.519 nan 8.280 nan 0.000 0.481 151 F N 3.173 123.276 119.950 0.256 0.000 2.635 151 F HA 0.666 5.193 4.527 0.000 0.000 0.314 151 F C -3.014 173.053 175.800 0.445 0.000 1.119 151 F CA -2.070 56.155 58.000 0.374 0.000 1.000 151 F CB 2.536 41.659 39.000 0.205 0.000 1.278 151 F HN 0.459 nan 8.300 nan 0.000 0.446 152 P HA 0.261 nan 4.420 nan 0.000 0.325 152 P C -1.166 176.074 177.300 -0.100 0.000 1.298 152 P CA -0.295 62.305 63.100 -0.833 0.000 0.771 152 P CB 1.100 32.145 31.700 -1.090 0.000 1.389 153 E N 0.741 120.724 120.200 -0.361 0.000 2.390 153 E HA 0.298 4.648 4.350 0.000 0.000 0.261 153 E C -2.036 174.456 176.600 -0.181 0.000 1.076 153 E CA -1.784 54.422 56.400 -0.325 0.000 0.905 153 E CB -0.361 28.980 29.700 -0.597 0.000 0.984 153 E HN 0.265 nan 8.360 nan 0.000 0.427 154 P HA 0.383 nan 4.420 nan 0.000 0.290 154 P C -1.431 175.782 177.300 -0.146 0.000 1.302 154 P CA -0.734 62.301 63.100 -0.108 0.000 0.893 154 P CB 1.646 33.283 31.700 -0.104 0.000 1.272 155 V N -0.753 119.047 119.914 -0.190 0.000 2.823 155 V HA 0.595 4.715 4.120 0.000 0.000 0.312 155 V C -0.996 174.988 176.094 -0.184 0.000 1.072 155 V CA -0.364 61.766 62.300 -0.284 0.000 0.937 155 V CB 2.096 33.537 31.823 -0.636 0.000 1.013 155 V HN 0.611 nan 8.190 nan 0.000 0.430 156 T N 7.314 121.767 114.554 -0.169 0.000 2.797 156 T HA 0.627 4.977 4.350 0.000 0.000 0.279 156 T C -0.764 173.843 174.700 -0.156 0.000 0.991 156 T CA -0.182 61.837 62.100 -0.135 0.000 0.979 156 T CB 1.131 69.929 68.868 -0.117 0.000 0.943 156 T HN 0.754 nan 8.240 nan 0.000 0.444 157 L N 3.832 124.963 121.223 -0.153 0.000 2.438 157 L HA 0.781 5.121 4.340 0.000 0.000 0.270 157 L C -0.378 176.346 176.870 -0.242 0.000 0.972 157 L CA -0.264 54.441 54.840 -0.225 0.000 0.831 157 L CB 1.827 43.751 42.059 -0.224 0.000 1.273 157 L HN 0.846 nan 8.230 nan 0.000 0.405 158 T N -0.612 113.748 114.554 -0.324 0.000 2.901 158 T HA 0.591 4.941 4.350 0.000 0.000 0.293 158 T C -1.458 172.993 174.700 -0.415 0.000 1.084 158 T CA -0.583 61.365 62.100 -0.253 0.000 1.008 158 T CB 1.259 70.057 68.868 -0.116 0.000 1.170 158 T HN 0.533 nan 8.240 nan 0.000 0.509 159 W N 1.362 122.644 121.300 -0.030 0.000 2.417 159 W HA 0.566 5.226 4.660 0.000 0.000 0.315 159 W C 0.216 176.727 176.519 -0.014 0.000 1.045 159 W CA -0.396 56.935 57.345 -0.024 0.000 1.221 159 W CB 0.804 30.244 29.460 -0.033 0.000 1.309 159 W HN 0.811 nan 8.180 nan 0.000 0.453 160 N N 2.377 121.190 118.700 0.188 0.000 2.738 160 N HA -0.248 4.492 4.740 0.000 0.000 0.249 160 N C 0.506 176.055 175.510 0.065 0.000 1.047 160 N CA 1.619 54.742 53.050 0.122 0.000 0.707 160 N CB -1.458 37.113 38.487 0.139 0.000 0.937 160 N HN 0.610 nan 8.380 nan 0.000 0.545 161 S N -3.580 112.133 115.700 0.021 0.000 3.011 161 S HA -0.265 4.205 4.470 0.000 0.000 0.278 161 S C 1.385 175.988 174.600 0.005 0.000 1.300 161 S CA 2.409 60.606 58.200 -0.004 0.000 1.248 161 S CB -1.318 61.883 63.200 0.001 0.000 1.517 161 S HN 1.586 nan 8.310 nan 0.000 0.685 162 G N -0.353 108.468 108.800 0.036 0.000 2.421 162 G HA2 -0.174 3.786 3.960 0.000 0.000 0.188 162 G HA3 -0.174 3.786 3.960 0.000 0.000 0.188 162 G C 0.565 175.492 174.900 0.045 0.000 1.001 162 G CA 0.462 45.584 45.100 0.037 0.000 0.693 162 G HN 1.535 nan 8.290 nan 0.000 0.479 163 S N -0.181 115.548 115.700 0.047 0.000 2.723 163 S HA 0.434 4.904 4.470 0.000 0.000 0.231 163 S C 0.628 175.258 174.600 0.051 0.000 0.967 163 S CA 0.785 59.010 58.200 0.042 0.000 0.958 163 S CB 0.134 63.358 63.200 0.040 0.000 0.778 163 S HN 0.974 nan 8.310 nan 0.000 0.537 164 L N 1.503 122.769 121.223 0.072 0.000 2.504 164 L HA 0.412 4.752 4.340 0.000 0.000 0.265 164 L C 0.076 176.990 176.870 0.073 0.000 0.975 164 L CA -0.003 54.878 54.840 0.069 0.000 0.864 164 L CB 1.718 43.841 42.059 0.106 0.000 1.212 164 L HN 0.312 nan 8.230 nan 0.000 0.416 165 S N -0.132 115.580 115.700 0.019 0.000 2.817 165 S HA 0.127 4.597 4.470 0.000 0.000 0.262 165 S C 0.280 174.848 174.600 -0.054 0.000 1.051 165 S CA -0.246 57.955 58.200 0.002 0.000 1.185 165 S CB 0.631 63.833 63.200 0.003 0.000 1.152 165 S HN 0.420 nan 8.310 nan 0.000 0.653 166 S N 1.318 116.980 115.700 -0.063 0.000 2.410 166 S HA 0.575 5.045 4.470 0.000 0.000 0.304 166 S C 0.887 175.416 174.600 -0.118 0.000 1.095 166 S CA 0.556 58.705 58.200 -0.085 0.000 1.089 166 S CB 0.089 63.257 63.200 -0.055 0.000 0.968 166 S HN 1.576 nan 8.310 nan 0.000 0.480 167 G N 3.068 111.769 108.800 -0.166 0.000 2.135 167 G HA2 -0.159 3.801 3.960 0.000 0.000 0.183 167 G HA3 -0.159 3.801 3.960 0.000 0.000 0.183 167 G C -0.294 174.463 174.900 -0.239 0.000 1.004 167 G CA -0.086 44.909 45.100 -0.174 0.000 0.677 167 G HN 0.905 nan 8.290 nan 0.000 0.512 168 V N 1.717 121.449 119.914 -0.303 0.000 2.581 168 V HA 0.736 4.856 4.120 0.000 0.000 0.303 168 V C -0.179 175.672 176.094 -0.405 0.000 1.041 168 V CA -0.842 61.306 62.300 -0.253 0.000 0.907 168 V CB 1.850 33.623 31.823 -0.083 0.000 0.994 168 V HN 0.366 nan 8.190 nan 0.000 0.442 169 H N 1.858 120.846 119.070 -0.137 0.000 3.018 169 H HA 0.372 4.928 4.556 0.000 0.000 0.334 169 H C -0.906 174.126 175.328 -0.494 0.000 0.983 169 H CA -0.363 55.492 56.048 -0.322 0.000 1.363 169 H CB 2.199 31.733 29.762 -0.380 0.000 1.668 169 H HN 0.534 nan 8.280 nan 0.000 0.513 170 T N 5.115 119.483 114.554 -0.310 0.000 2.842 170 T HA 0.270 4.620 4.350 0.000 0.000 0.308 170 T C 0.173 174.693 174.700 -0.299 0.000 1.041 170 T CA -0.586 61.371 62.100 -0.238 0.000 0.964 170 T CB -0.159 68.690 68.868 -0.032 0.000 0.972 170 T HN 0.170 nan 8.240 nan 0.000 0.460 171 F N 3.997 124.023 119.950 0.127 0.000 2.518 171 F HA 0.310 4.837 4.527 0.000 0.000 0.359 171 F C -1.637 174.222 175.800 0.100 0.000 1.118 171 F CA -2.384 55.677 58.000 0.102 0.000 1.287 171 F CB -0.418 38.637 39.000 0.092 0.000 1.132 171 F HN 0.321 nan 8.300 nan 0.000 0.587 172 P HA 0.116 nan 4.420 nan 0.000 0.265 172 P C -0.727 176.698 177.300 0.208 0.000 1.193 172 P CA -0.252 62.954 63.100 0.176 0.000 0.765 172 P CB 0.410 32.198 31.700 0.148 0.000 0.823 173 A N 3.837 126.776 122.820 0.200 0.000 2.511 173 A HA 0.239 4.559 4.320 0.000 0.000 0.242 173 A C -0.094 177.654 177.584 0.273 0.000 1.069 173 A CA -0.098 52.090 52.037 0.253 0.000 0.763 173 A CB -0.572 18.575 19.000 0.246 0.000 1.001 173 A HN 0.692 nan 8.150 nan 0.000 0.498 174 L N 3.518 124.885 121.223 0.241 0.000 2.317 174 L HA 0.610 4.950 4.340 0.000 0.000 0.281 174 L C -0.679 176.249 176.870 0.096 0.000 1.024 174 L CA -0.749 54.190 54.840 0.165 0.000 0.810 174 L CB 1.138 43.253 42.059 0.093 0.000 1.240 174 L HN 0.732 nan 8.230 nan 0.000 0.427 175 L N 5.208 126.426 121.223 -0.008 0.000 2.275 175 L HA 0.311 4.651 4.340 0.000 0.000 0.288 175 L C 0.263 177.007 176.870 -0.211 0.000 1.046 175 L CA -0.037 54.613 54.840 -0.318 0.000 0.805 175 L CB 1.631 43.456 42.059 -0.390 0.000 1.193 175 L HN 0.921 nan 8.230 nan 0.000 0.426 176 Q N 1.606 121.261 119.800 -0.241 0.000 1.952 176 Q HA 0.069 4.409 4.340 0.000 0.000 0.417 176 Q C 1.326 177.224 176.000 -0.170 0.000 0.963 176 Q CA 0.649 56.358 55.803 -0.157 0.000 0.833 176 Q CB 0.212 28.873 28.738 -0.128 0.000 2.051 176 Q HN 0.791 nan 8.270 nan 0.000 0.419 177 S N 1.339 116.932 115.700 -0.179 0.000 2.289 177 S HA -0.038 4.432 4.470 0.000 0.000 0.193 177 S C 0.553 175.004 174.600 -0.250 0.000 1.002 177 S CA 0.996 59.092 58.200 -0.174 0.000 0.951 177 S CB -0.093 63.020 63.200 -0.145 0.000 0.920 177 S HN 0.579 nan 8.310 nan 0.000 0.502 178 D N 0.496 120.708 120.400 -0.313 0.000 2.720 178 D HA 0.300 4.940 4.640 0.000 0.000 0.285 178 D C -0.581 175.406 176.300 -0.522 0.000 1.359 178 D CA 0.048 53.734 54.000 -0.522 0.000 0.818 178 D CB 0.038 40.513 40.800 -0.542 0.000 1.108 178 D HN 0.234 nan 8.370 nan 0.000 0.474 179 L N 0.576 121.591 121.223 -0.348 0.000 2.445 179 L HA 0.445 4.785 4.340 0.000 0.000 0.262 179 L C -1.275 175.380 176.870 -0.358 0.000 0.974 179 L CA -1.070 53.641 54.840 -0.214 0.000 0.822 179 L CB 2.052 44.030 42.059 -0.135 0.000 1.339 179 L HN -0.099 nan 8.230 nan 0.000 0.409 180 Y N 0.187 120.281 120.300 -0.342 0.000 2.453 180 Y HA 0.619 5.169 4.550 0.000 0.000 0.326 180 Y C 0.390 175.982 175.900 -0.513 0.000 1.186 180 Y CA -0.373 57.414 58.100 -0.521 0.000 1.200 180 Y CB 2.320 40.209 38.460 -0.951 0.000 1.247 180 Y HN 0.383 nan 8.280 nan 0.000 0.482 181 T N 3.607 118.132 114.554 -0.048 0.000 2.912 181 T HA 0.650 5.000 4.350 0.000 0.000 0.299 181 T C -1.681 173.140 174.700 0.200 0.000 1.052 181 T CA -0.707 61.443 62.100 0.083 0.000 0.996 181 T CB 1.349 70.255 68.868 0.064 0.000 1.070 181 T HN 0.588 nan 8.240 nan 0.000 0.465 182 L N 2.142 123.529 121.223 0.274 0.000 2.506 182 L HA 0.844 5.184 4.340 0.000 0.000 0.257 182 L C -1.012 176.008 176.870 0.250 0.000 0.964 182 L CA -0.395 54.614 54.840 0.281 0.000 0.836 182 L CB 1.983 44.246 42.059 0.340 0.000 1.384 182 L HN 0.830 nan 8.230 nan 0.000 0.410 183 S N 1.773 117.654 115.700 0.303 0.000 2.667 183 S HA 0.869 5.339 4.470 0.000 0.000 0.292 183 S C -0.889 173.998 174.600 0.478 0.000 1.126 183 S CA -0.634 57.767 58.200 0.335 0.000 0.881 183 S CB 1.850 65.214 63.200 0.274 0.000 1.132 183 S HN 0.796 nan 8.310 nan 0.000 0.492 184 S N 0.540 116.516 115.700 0.460 0.000 2.566 184 S HA 0.668 5.138 4.470 0.000 0.000 0.273 184 S C -0.862 174.043 174.600 0.509 0.000 1.157 184 S CA -0.329 58.143 58.200 0.453 0.000 0.938 184 S CB 1.231 64.674 63.200 0.405 0.000 1.087 184 S HN 1.453 nan 8.310 nan 0.000 0.474 185 S N 2.908 118.832 115.700 0.373 0.000 2.638 185 S HA 0.880 5.350 4.470 0.000 0.000 0.298 185 S C -0.767 173.786 174.600 -0.078 0.000 1.111 185 S CA -0.617 57.690 58.200 0.179 0.000 1.027 185 S CB 1.632 64.986 63.200 0.257 0.000 1.064 185 S HN 1.485 nan 8.310 nan 0.000 0.525 186 V N 2.227 121.928 119.914 -0.356 0.000 2.697 186 V HA 0.601 4.721 4.120 0.000 0.000 0.300 186 V C -1.159 174.696 176.094 -0.398 0.000 1.115 186 V CA -0.199 61.778 62.300 -0.539 0.000 0.912 186 V CB 1.855 32.936 31.823 -1.235 0.000 1.024 186 V HN 1.139 nan 8.190 nan 0.000 0.431 187 T N 6.664 121.075 114.554 -0.238 0.000 2.758 187 T HA 0.672 5.022 4.350 0.000 0.000 0.285 187 T C -0.004 174.610 174.700 -0.144 0.000 0.981 187 T CA -0.093 61.907 62.100 -0.166 0.000 0.965 187 T CB 1.295 70.119 68.868 -0.073 0.000 0.927 187 T HN 1.206 nan 8.240 nan 0.000 0.448 188 V N 0.825 120.661 119.914 -0.131 0.000 3.240 188 V HA 0.819 4.939 4.120 0.000 0.000 0.306 188 V C -0.138 175.949 176.094 -0.012 0.000 1.227 188 V CA -0.975 61.285 62.300 -0.067 0.000 1.047 188 V CB 1.451 33.243 31.823 -0.052 0.000 1.203 188 V HN 0.752 nan 8.190 nan 0.000 0.471 189 T N 0.661 115.229 114.554 0.024 0.000 2.837 189 T HA 0.319 4.669 4.350 0.000 0.000 0.285 189 T C 1.211 175.956 174.700 0.075 0.000 0.984 189 T CA 0.369 62.492 62.100 0.038 0.000 1.049 189 T CB 1.266 70.152 68.868 0.029 0.000 0.947 189 T HN 0.827 nan 8.240 nan 0.000 0.472 190 S N 2.867 118.609 115.700 0.071 0.000 2.422 190 S HA -0.236 4.234 4.470 0.000 0.000 0.241 190 S C 2.184 176.835 174.600 0.086 0.000 1.076 190 S CA 1.884 60.138 58.200 0.091 0.000 1.066 190 S CB -0.348 62.888 63.200 0.059 0.000 0.890 190 S HN 0.876 nan 8.310 nan 0.000 0.465 191 N N 0.416 119.151 118.700 0.059 0.000 2.376 191 N HA -0.024 4.716 4.740 0.000 0.000 0.177 191 N C 1.281 176.823 175.510 0.054 0.000 1.024 191 N CA 1.170 54.245 53.050 0.041 0.000 0.893 191 N CB -0.915 37.587 38.487 0.025 0.000 0.980 191 N HN 0.307 nan 8.380 nan 0.000 0.439 192 T N -0.512 114.091 114.554 0.082 0.000 2.788 192 T HA -0.102 4.248 4.350 0.000 0.000 0.268 192 T C 0.046 174.852 174.700 0.178 0.000 1.044 192 T CA 1.049 63.210 62.100 0.102 0.000 1.139 192 T CB -0.017 68.904 68.868 0.090 0.000 0.867 192 T HN 0.454 nan 8.240 nan 0.000 0.454 193 W N 1.934 123.226 121.300 -0.013 0.000 2.936 193 W HA 0.434 5.094 4.660 0.000 0.000 0.338 193 W C -2.428 174.089 176.519 -0.004 0.000 1.121 193 W CA -2.229 55.111 57.345 -0.009 0.000 1.209 193 W CB 1.608 31.056 29.460 -0.019 0.000 1.420 193 W HN -0.268 nan 8.180 nan 0.000 0.516 194 P HA 0.027 nan 4.420 nan 0.000 0.255 194 P C 0.740 177.715 177.300 -0.542 0.000 1.301 194 P CA 0.589 62.825 63.100 -1.439 0.000 0.817 194 P CB 0.566 31.215 31.700 -1.750 0.000 1.259 195 S N 0.138 115.689 115.700 -0.249 0.000 2.378 195 S HA -0.142 4.328 4.470 0.000 0.000 0.221 195 S C 1.176 175.734 174.600 -0.070 0.000 1.037 195 S CA 1.154 59.281 58.200 -0.123 0.000 1.069 195 S CB -0.508 62.661 63.200 -0.053 0.000 1.006 195 S HN 0.335 nan 8.310 nan 0.000 0.423 196 Q N 1.536 121.336 119.800 -0.000 0.000 2.259 196 Q HA 0.410 4.750 4.340 0.000 0.000 0.246 196 Q C -0.474 175.592 176.000 0.110 0.000 0.920 196 Q CA -0.057 55.776 55.803 0.049 0.000 0.895 196 Q CB 1.178 29.959 28.738 0.071 0.000 1.220 196 Q HN 0.205 nan 8.270 nan 0.000 0.439 197 S N 1.986 117.755 115.700 0.114 0.000 2.548 197 S HA 0.432 4.902 4.470 0.000 0.000 0.277 197 S C 0.334 175.076 174.600 0.237 0.000 1.315 197 S CA -0.420 57.889 58.200 0.182 0.000 1.050 197 S CB 0.339 63.614 63.200 0.124 0.000 0.918 197 S HN 0.348 nan 8.310 nan 0.000 0.497 198 I N 2.616 123.385 120.570 0.332 0.000 2.433 198 I HA 0.399 4.569 4.170 0.000 0.000 0.292 198 I C -0.184 176.110 176.117 0.294 0.000 1.001 198 I CA -0.367 61.093 61.300 0.267 0.000 1.119 198 I CB 2.139 40.224 38.000 0.142 0.000 1.289 198 I HN 0.460 nan 8.210 nan 0.000 0.438 199 T N 3.887 118.627 114.554 0.309 0.000 2.900 199 T HA 0.231 4.581 4.350 0.000 0.000 0.295 199 T C -1.013 173.789 174.700 0.169 0.000 1.044 199 T CA -0.409 61.835 62.100 0.240 0.000 0.995 199 T CB 1.920 70.861 68.868 0.123 0.000 1.072 199 T HN 0.646 nan 8.240 nan 0.000 0.473 200 c N 4.415 122.971 118.600 -0.072 0.000 2.285 200 c HA 0.524 5.094 4.570 0.000 0.000 0.335 200 c C -0.370 173.503 174.090 -0.362 0.000 1.267 200 c CA -0.787 55.180 56.329 -0.604 0.000 1.762 200 c CB -1.149 40.978 42.510 -0.637 0.000 2.365 200 c HN 0.797 nan 8.230 nan 0.000 0.527 201 N N 5.711 124.173 118.700 -0.397 0.000 2.564 201 N HA 0.342 5.082 4.740 0.000 0.000 0.248 201 N C -0.612 174.746 175.510 -0.254 0.000 0.986 201 N CA -0.204 52.702 53.050 -0.240 0.000 0.921 201 N CB 1.852 40.240 38.487 -0.166 0.000 1.136 201 N HN 0.587 nan 8.380 nan 0.000 0.509 202 V N 0.886 120.671 119.914 -0.216 0.000 2.850 202 V HA 0.953 5.073 4.120 0.000 0.000 0.315 202 V C -0.882 175.123 176.094 -0.149 0.000 1.064 202 V CA -0.519 61.662 62.300 -0.199 0.000 0.979 202 V CB 1.605 33.304 31.823 -0.207 0.000 1.039 202 V HN 0.736 nan 8.190 nan 0.000 0.452 203 A N 3.810 126.544 122.820 -0.142 0.000 2.513 203 A HA 0.565 4.885 4.320 0.000 0.000 0.296 203 A C -1.243 176.280 177.584 -0.102 0.000 1.052 203 A CA -0.465 51.509 52.037 -0.106 0.000 0.714 203 A CB 1.095 20.034 19.000 -0.102 0.000 1.279 203 A HN 1.201 nan 8.150 nan 0.000 0.397 204 H N 4.718 123.678 119.070 -0.182 0.000 2.736 204 H HA 0.306 4.862 4.556 0.000 0.000 0.271 204 H C -2.313 172.940 175.328 -0.125 0.000 1.184 204 H CA -1.736 54.191 56.048 -0.202 0.000 1.378 204 H CB 1.478 31.102 29.762 -0.230 0.000 1.428 204 H HN 0.325 nan 8.280 nan 0.000 0.500 205 P HA -0.255 nan 4.420 nan 0.000 0.214 205 P C 1.482 178.602 177.300 -0.300 0.000 1.172 205 P CA 2.711 65.642 63.100 -0.281 0.000 0.925 205 P CB 0.102 31.655 31.700 -0.245 0.000 0.793 206 A N -0.272 122.269 122.820 -0.465 0.000 1.915 206 A HA -0.280 4.040 4.320 0.000 0.000 0.220 206 A C 2.248 179.797 177.584 -0.059 0.000 1.198 206 A CA 3.017 54.902 52.037 -0.253 0.000 0.647 206 A CB -1.801 17.055 19.000 -0.241 0.000 0.825 206 A HN 0.402 nan 8.150 nan 0.000 0.456 207 S N -1.728 114.018 115.700 0.076 0.000 2.593 207 S HA 0.235 4.705 4.470 0.000 0.000 0.217 207 S C 0.622 175.282 174.600 0.101 0.000 0.966 207 S CA 0.822 59.151 58.200 0.214 0.000 0.914 207 S CB -0.503 62.934 63.200 0.394 0.000 0.776 207 S HN 0.990 nan 8.310 nan 0.000 0.523 208 S N 0.659 116.371 115.700 0.020 0.000 3.614 208 S HA -0.131 4.339 4.470 0.000 0.000 0.360 208 S C 0.013 174.619 174.600 0.011 0.000 1.023 208 S CA 0.958 59.154 58.200 -0.007 0.000 1.114 208 S CB -2.400 60.798 63.200 -0.004 0.000 0.907 208 S HN 0.755 nan 8.310 nan 0.000 0.470 209 T N 1.992 116.566 114.554 0.033 0.000 2.771 209 T HA 0.565 4.915 4.350 0.000 0.000 0.281 209 T C -0.139 174.551 174.700 -0.016 0.000 0.982 209 T CA -0.536 61.575 62.100 0.019 0.000 0.978 209 T CB 1.619 70.511 68.868 0.040 0.000 0.930 209 T HN 0.341 nan 8.240 nan 0.000 0.447 210 K N 2.780 123.160 120.400 -0.032 0.000 2.541 210 K HA 0.652 4.972 4.320 0.000 0.000 0.250 210 K C -1.486 175.082 176.600 -0.053 0.000 0.950 210 K CA -0.772 55.485 56.287 -0.051 0.000 0.805 210 K CB 1.345 33.817 32.500 -0.046 0.000 1.166 210 K HN 0.512 nan 8.250 nan 0.000 0.430 211 V N 0.092 119.963 119.914 -0.071 0.000 2.777 211 V HA 0.518 4.638 4.120 0.000 0.000 0.306 211 V C -1.493 174.551 176.094 -0.084 0.000 1.112 211 V CA -0.895 61.364 62.300 -0.069 0.000 0.917 211 V CB 1.965 33.744 31.823 -0.075 0.000 1.018 211 V HN 0.703 nan 8.190 nan 0.000 0.426 212 D N 3.261 123.623 120.400 -0.062 0.000 2.427 212 D HA 0.407 5.047 4.640 0.000 0.000 0.226 212 D C -0.657 175.621 176.300 -0.038 0.000 1.076 212 D CA -0.227 53.736 54.000 -0.063 0.000 0.849 212 D CB 2.427 43.204 40.800 -0.038 0.000 1.052 212 D HN 0.666 nan 8.370 nan 0.000 0.515 213 K N 1.987 122.357 120.400 -0.049 0.000 2.316 213 K HA 0.147 4.467 4.320 0.000 0.000 0.267 213 K C -0.218 176.414 176.600 0.054 0.000 1.025 213 K CA -0.717 55.569 56.287 -0.002 0.000 0.896 213 K CB 1.088 33.577 32.500 -0.018 0.000 1.124 213 K HN 0.090 nan 8.250 nan 0.000 0.451 214 K N 4.592 125.044 120.400 0.087 0.000 2.339 214 K HA 0.135 4.455 4.320 0.000 0.000 0.286 214 K C -0.591 176.120 176.600 0.185 0.000 1.050 214 K CA -0.482 55.890 56.287 0.142 0.000 0.956 214 K CB 0.432 33.009 32.500 0.128 0.000 0.990 214 K HN 0.464 nan 8.250 nan 0.000 0.475 215 I N 6.528 127.246 120.570 0.247 0.000 2.243 215 I HA 0.015 4.185 4.170 0.000 0.000 0.297 215 I C -0.394 175.975 176.117 0.420 0.000 1.161 215 I CA -0.176 61.284 61.300 0.266 0.000 1.298 215 I CB 0.254 38.361 38.000 0.178 0.000 1.475 215 I HN 0.253 nan 8.210 nan 0.000 0.561 216 V N 5.729 125.845 119.914 0.336 0.000 2.532 216 V HA 0.704 4.824 4.120 0.000 0.000 0.295 216 V C -2.173 174.131 176.094 0.349 0.000 1.041 216 V CA -1.910 60.589 62.300 0.332 0.000 0.926 216 V CB 1.073 32.997 31.823 0.168 0.000 0.992 216 V HN 0.441 nan 8.190 nan 0.000 0.457 217 P HA 0.494 nan 4.420 nan 0.000 0.277 217 P C -0.766 176.623 177.300 0.148 0.000 1.240 217 P CA -0.374 62.910 63.100 0.307 0.000 0.798 217 P CB 1.666 33.502 31.700 0.226 0.000 0.979 218 R N 0.375 120.949 120.500 0.123 0.000 3.315 218 R HA 0.437 4.777 4.340 0.000 0.000 0.239 218 R C -0.298 176.036 176.300 0.057 0.000 1.532 218 R CA -0.618 55.529 56.100 0.078 0.000 1.033 218 R CB 0.565 30.911 30.300 0.076 0.000 1.586 218 R HN 0.604 nan 8.270 nan 0.000 0.512 219 D N 0.000 120.426 120.400 0.044 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.019 54.000 0.032 0.000 0.868 219 D CB 0.000 40.814 40.800 0.023 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683