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 3gmo_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSX XXXXXXHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYWGS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.355 175.510 -0.259 0.000 1.280 7 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 7 N CB 0.000 38.510 38.487 0.039 0.000 1.341 8 Y N 0.032 120.345 120.300 0.022 0.000 2.373 8 Y HA 0.495 5.251 4.550 0.345 0.000 0.336 8 Y C -0.096 175.858 175.900 0.091 0.000 0.979 8 Y CA -0.514 57.630 58.100 0.074 0.000 1.080 8 Y CB 2.255 40.769 38.460 0.090 0.000 1.190 8 Y HN 0.290 nan 8.280 nan 0.000 0.446 9 T N 4.628 119.355 114.554 0.288 0.000 2.767 9 T HA 0.309 4.866 4.350 0.346 0.000 0.284 9 T C -1.214 173.742 174.700 0.427 0.000 0.973 9 T CA -0.397 61.882 62.100 0.300 0.000 0.996 9 T CB 0.295 69.285 68.868 0.205 0.000 0.927 9 T HN 0.368 nan 8.240 nan 0.000 0.456 10 F N 3.966 124.086 119.950 0.283 0.000 2.404 10 F HA 0.541 5.277 4.527 0.348 0.000 0.354 10 F C 0.155 176.147 175.800 0.319 0.000 1.122 10 F CA -1.093 57.078 58.000 0.284 0.000 1.080 10 F CB 0.647 39.773 39.000 0.211 0.000 1.131 10 F HN 0.364 nan 8.300 nan 0.000 0.471 11 R N 5.727 126.168 120.500 -0.099 0.000 2.393 11 R HA 0.497 5.044 4.340 0.346 0.000 0.315 11 R C -1.474 174.703 176.300 -0.206 0.000 0.952 11 R CA -0.668 55.453 56.100 0.035 0.000 0.842 11 R CB 1.224 31.667 30.300 0.238 0.000 1.163 11 R HN 0.617 nan 8.270 nan 0.000 0.450 12 C N 5.091 124.286 119.300 -0.176 0.000 2.281 12 C HA 0.496 5.163 4.460 0.346 0.000 0.325 12 C C -0.094 174.913 174.990 0.029 0.000 1.282 12 C CA -0.711 58.222 59.018 -0.140 0.000 1.640 12 C CB -0.099 27.531 27.740 -0.183 0.000 2.288 12 C HN 0.643 nan 8.230 nan 0.000 0.507 13 L N 3.987 125.255 121.223 0.076 0.000 2.343 13 L HA 0.540 5.087 4.340 0.346 0.000 0.278 13 L C -0.218 176.711 176.870 0.099 0.000 0.996 13 L CA -0.132 54.786 54.840 0.131 0.000 0.831 13 L CB 1.197 43.379 42.059 0.204 0.000 1.232 13 L HN 0.677 nan 8.230 nan 0.000 0.413 14 Q N 5.476 125.330 119.800 0.090 0.000 2.316 14 Q HA 0.648 5.196 4.340 0.346 0.000 0.264 14 Q C -1.080 174.966 176.000 0.076 0.000 0.987 14 Q CA -0.776 55.060 55.803 0.056 0.000 0.852 14 Q CB 2.039 30.787 28.738 0.017 0.000 1.287 14 Q HN 0.675 nan 8.270 nan 0.000 0.448 15 M N 1.353 120.988 119.600 0.059 0.000 2.134 15 M HA 0.571 5.258 4.480 0.346 0.000 0.310 15 M C -1.532 174.806 176.300 0.064 0.000 0.966 15 M CA -0.638 54.716 55.300 0.089 0.000 0.922 15 M CB 1.902 34.557 32.600 0.092 0.000 1.537 15 M HN 0.297 nan 8.290 nan 0.000 0.424 16 S N 2.031 117.815 115.700 0.140 0.000 2.502 16 S HA 0.647 5.324 4.470 0.346 0.000 0.304 16 S C -0.551 174.133 174.600 0.140 0.000 1.097 16 S CA -0.632 57.630 58.200 0.104 0.000 1.045 16 S CB 2.022 65.437 63.200 0.358 0.000 1.019 16 S HN 0.736 nan 8.310 nan 0.000 0.481 17 S N 2.407 118.079 115.700 -0.047 0.000 2.478 17 S HA 0.628 5.305 4.470 0.346 0.000 0.312 17 S C -1.198 173.392 174.600 -0.018 0.000 1.094 17 S CA -0.562 57.715 58.200 0.128 0.000 1.081 17 S CB 0.295 63.642 63.200 0.244 0.000 1.007 17 S HN 0.542 nan 8.310 nan 0.000 0.475 18 F N 1.679 121.815 119.950 0.310 0.000 2.382 18 F HA 0.504 5.278 4.527 0.411 0.000 0.361 18 F C 0.929 176.871 175.800 0.235 0.000 1.109 18 F CA -0.891 57.291 58.000 0.303 0.000 1.031 18 F CB 1.090 40.362 39.000 0.453 0.000 1.234 18 F HN 0.729 nan 8.300 nan 0.000 0.445 19 A N 3.135 126.127 122.820 0.285 0.000 1.935 19 A HA 0.175 4.702 4.320 0.346 0.000 0.214 19 A C 0.498 177.950 177.584 -0.220 0.000 1.178 19 A CA 1.365 53.426 52.037 0.039 0.000 0.640 19 A CB -0.359 18.534 19.000 -0.180 0.000 0.825 19 A HN 0.828 nan 8.150 nan 0.000 0.447 20 N N -4.079 114.279 118.700 -0.570 0.000 3.373 20 N HA 0.201 5.149 4.740 0.346 0.000 0.275 20 N C -0.069 174.864 175.510 -0.961 0.000 1.489 20 N CA -0.620 51.825 53.050 -1.010 0.000 0.872 20 N CB 0.105 38.411 38.487 -0.301 0.000 1.555 20 N HN -0.093 nan 8.380 nan 0.000 0.500 21 R N -0.622 119.606 120.500 -0.454 0.000 2.170 21 R HA -0.005 4.542 4.340 0.346 0.000 0.242 21 R C 0.168 176.457 176.300 -0.017 0.000 1.145 21 R CA 1.827 57.901 56.100 -0.044 0.000 0.984 21 R CB -0.364 29.996 30.300 0.101 0.000 0.869 21 R HN 0.599 nan 8.270 nan 0.000 0.455 22 S N -1.703 113.983 115.700 -0.024 0.000 2.578 22 S HA 0.079 4.757 4.470 0.346 0.000 0.231 22 S C -0.799 173.861 174.600 0.100 0.000 0.994 22 S CA -0.437 57.785 58.200 0.037 0.000 0.956 22 S CB 0.337 63.564 63.200 0.045 0.000 0.870 22 S HN 0.354 nan 8.310 nan 0.000 0.494 23 W N 2.022 123.240 121.300 -0.137 0.000 3.326 23 W HA 0.570 5.196 4.660 -0.056 0.000 0.333 23 W C -0.938 175.485 176.519 -0.160 0.000 1.108 23 W CA -0.335 56.931 57.345 -0.131 0.000 1.245 23 W CB 1.214 30.598 29.460 -0.126 0.000 1.331 23 W HN 0.038 nan 8.180 nan 0.000 0.464 24 S N 4.802 120.184 115.700 -0.530 0.000 2.596 24 S HA 0.872 5.549 4.470 0.346 0.000 0.270 24 S C -1.254 172.765 174.600 -0.968 0.000 1.155 24 S CA -1.253 56.573 58.200 -0.624 0.000 0.827 24 S CB 2.345 65.173 63.200 -0.620 0.000 1.130 24 S HN 0.784 nan 8.310 nan 0.000 0.467 25 R N -0.066 119.947 120.500 -0.811 0.000 2.707 25 R HA 0.815 5.363 4.340 0.346 0.000 0.272 25 R C -1.665 174.384 176.300 -0.419 0.000 1.011 25 R CA -0.774 54.952 56.100 -0.623 0.000 0.893 25 R CB 1.616 31.542 30.300 -0.624 0.000 1.233 25 R HN 0.564 nan 8.270 nan 0.000 0.464 26 T N 1.221 115.566 114.554 -0.349 0.000 2.881 26 T HA 0.432 4.990 4.350 0.346 0.000 0.290 26 T C -1.506 173.028 174.700 -0.278 0.000 1.000 26 T CA -0.703 61.241 62.100 -0.261 0.000 0.978 26 T CB 1.368 70.082 68.868 -0.256 0.000 0.997 26 T HN 0.535 nan 8.240 nan 0.000 0.443 27 D N 1.641 121.938 120.400 -0.171 0.000 2.732 27 D HA 0.592 5.439 4.640 0.346 0.000 0.229 27 D C -0.715 175.557 176.300 -0.047 0.000 1.152 27 D CA -0.513 53.410 54.000 -0.128 0.000 0.854 27 D CB 2.453 43.216 40.800 -0.063 0.000 1.590 27 D HN 0.603 nan 8.370 nan 0.000 0.468 28 S N -0.772 114.935 115.700 0.012 0.000 2.595 28 S HA 0.830 5.507 4.470 0.346 0.000 0.281 28 S C -0.530 174.112 174.600 0.071 0.000 1.117 28 S CA -0.740 57.497 58.200 0.062 0.000 0.873 28 S CB 1.927 65.177 63.200 0.083 0.000 1.108 28 S HN 0.394 nan 8.310 nan 0.000 0.477 29 V N -1.589 118.354 119.914 0.048 0.000 3.007 29 V HA 0.970 5.297 4.120 0.346 0.000 0.311 29 V C -1.128 174.909 176.094 -0.094 0.000 1.120 29 V CA -0.837 61.435 62.300 -0.046 0.000 0.980 29 V CB 1.392 33.185 31.823 -0.050 0.000 1.033 29 V HN 0.892 nan 8.190 nan 0.000 0.429 30 V N 1.890 121.657 119.914 -0.246 0.000 2.638 30 V HA 0.617 4.945 4.120 0.346 0.000 0.306 30 V C -1.382 174.510 176.094 -0.337 0.000 1.052 30 V CA -0.307 61.874 62.300 -0.198 0.000 0.885 30 V CB 1.946 33.749 31.823 -0.032 0.000 0.999 30 V HN 1.008 nan 8.190 nan 0.000 0.424 31 W N 4.461 125.732 121.300 -0.050 0.000 2.785 31 W HA 0.748 5.612 4.660 0.341 0.000 0.333 31 W C -0.837 175.777 176.519 0.158 0.000 1.062 31 W CA -0.653 56.739 57.345 0.078 0.000 1.233 31 W CB 1.940 31.454 29.460 0.090 0.000 1.413 31 W HN 0.400 nan 8.180 nan 0.000 0.489 32 L N 4.198 125.751 121.223 0.550 0.000 2.294 32 L HA 0.797 5.344 4.340 0.346 0.000 0.283 32 L C 0.674 177.879 176.870 0.558 0.000 1.015 32 L CA 0.684 55.877 54.840 0.588 0.000 0.831 32 L CB 0.400 42.799 42.059 0.566 0.000 1.217 32 L HN 0.794 nan 8.230 nan 0.000 0.420 33 G N 4.676 113.794 108.800 0.531 0.000 2.622 33 G HA2 -0.403 3.765 3.960 0.346 0.000 0.307 33 G HA3 -0.403 3.765 3.960 0.346 0.000 0.307 33 G C 0.261 175.418 174.900 0.428 0.000 1.226 33 G CA 0.658 46.035 45.100 0.461 0.000 0.997 33 G HN 0.991 nan 8.290 nan 0.000 0.551 34 D N 0.650 121.333 120.400 0.472 0.000 2.388 34 D HA 0.368 5.216 4.640 0.346 0.000 0.221 34 D C 0.761 177.447 176.300 0.643 0.000 1.133 34 D CA -0.044 54.242 54.000 0.476 0.000 0.831 34 D CB -0.147 40.993 40.800 0.567 0.000 0.962 34 D HN 0.538 nan 8.370 nan 0.000 0.502 35 L N 0.607 122.226 121.223 0.659 0.000 2.322 35 L HA 0.358 4.906 4.340 0.346 0.000 0.281 35 L C 0.221 177.282 176.870 0.320 0.000 1.014 35 L CA -0.969 54.156 54.840 0.476 0.000 0.815 35 L CB 2.199 44.485 42.059 0.379 0.000 1.247 35 L HN -0.030 nan 8.230 nan 0.000 0.421 36 Q N 1.036 120.766 119.800 -0.117 0.000 2.304 36 Q HA 0.131 4.678 4.340 0.346 0.000 0.260 36 Q C 0.524 176.279 176.000 -0.407 0.000 0.965 36 Q CA 0.076 55.492 55.803 -0.646 0.000 0.898 36 Q CB 1.227 29.372 28.738 -0.988 0.000 1.196 36 Q HN 0.820 nan 8.270 nan 0.000 0.402 37 T N -0.242 114.104 114.554 -0.347 0.000 2.978 37 T HA 0.202 4.759 4.350 0.346 0.000 0.248 37 T C -0.176 174.147 174.700 -0.628 0.000 1.018 37 T CA 0.085 61.907 62.100 -0.463 0.000 1.026 37 T CB 0.182 68.965 68.868 -0.143 0.000 1.032 37 T HN 0.675 nan 8.240 nan 0.000 0.485 38 H N 0.811 119.772 119.070 -0.182 0.000 3.008 38 H HA 0.781 5.544 4.556 0.345 0.000 0.354 38 H C -0.712 174.546 175.328 -0.116 0.000 1.252 38 H CA -1.205 54.802 56.048 -0.069 0.000 1.117 38 H CB 1.443 31.238 29.762 0.056 0.000 1.857 38 H HN 0.388 nan 8.280 nan 0.000 0.547 39 R N 0.432 120.987 120.500 0.091 0.000 2.698 39 R HA 0.536 5.083 4.340 0.346 0.000 0.275 39 R C -1.966 174.461 176.300 0.212 0.000 1.001 39 R CA -1.040 55.108 56.100 0.080 0.000 0.896 39 R CB 2.007 32.315 30.300 0.013 0.000 1.218 39 R HN 0.553 nan 8.270 nan 0.000 0.462 40 W N 3.098 124.383 121.300 -0.025 0.000 2.563 40 W HA 0.379 5.262 4.660 0.372 0.000 0.301 40 W C -0.848 175.652 176.519 -0.032 0.000 1.006 40 W CA -1.045 56.285 57.345 -0.025 0.000 1.382 40 W CB 1.729 31.167 29.460 -0.037 0.000 1.262 40 W HN 0.730 nan 8.180 nan 0.000 0.403 41 S N 3.215 118.994 115.700 0.132 0.000 2.576 41 S HA 0.002 4.679 4.470 0.346 0.000 0.276 41 S C 1.281 175.747 174.600 -0.222 0.000 1.339 41 S CA 0.337 58.511 58.200 -0.044 0.000 1.039 41 S CB 0.874 64.078 63.200 0.006 0.000 0.902 41 S HN 0.579 nan 8.310 nan 0.000 0.516 42 N N 2.223 120.766 118.700 -0.261 0.000 2.272 42 N HA -0.117 4.831 4.740 0.346 0.000 0.185 42 N C 0.682 176.061 175.510 -0.219 0.000 1.014 42 N CA 1.709 54.563 53.050 -0.326 0.000 0.870 42 N CB -0.071 38.234 38.487 -0.304 0.000 0.975 42 N HN 0.595 nan 8.380 nan 0.000 0.433 43 D N -1.105 119.219 120.400 -0.126 0.000 2.363 43 D HA 0.006 4.853 4.640 0.346 0.000 0.220 43 D C -0.049 176.242 176.300 -0.015 0.000 0.994 43 D CA 0.447 54.406 54.000 -0.069 0.000 0.890 43 D CB -0.014 40.763 40.800 -0.039 0.000 0.906 43 D HN 0.081 nan 8.370 nan 0.000 0.530 44 S N -0.652 115.064 115.700 0.028 0.000 2.475 44 S HA 0.539 5.216 4.470 0.346 0.000 0.298 44 S C 0.967 175.727 174.600 0.267 0.000 1.119 44 S CA -0.512 57.776 58.200 0.146 0.000 1.085 44 S CB 1.706 65.049 63.200 0.238 0.000 1.028 44 S HN 0.056 nan 8.310 nan 0.000 0.489 45 A N 3.486 126.434 122.820 0.212 0.000 2.014 45 A HA 0.198 4.726 4.320 0.346 0.000 0.218 45 A C 1.137 178.928 177.584 0.345 0.000 1.163 45 A CA 1.354 53.538 52.037 0.246 0.000 0.652 45 A CB -0.668 18.406 19.000 0.125 0.000 0.808 45 A HN 0.919 nan 8.150 nan 0.000 0.449 46 T N -2.983 111.705 114.554 0.222 0.000 2.916 46 T HA 0.679 5.236 4.350 0.346 0.000 0.292 46 T C -0.340 174.149 174.700 -0.353 0.000 1.055 46 T CA -0.720 61.328 62.100 -0.086 0.000 1.009 46 T CB 1.301 70.121 68.868 -0.080 0.000 1.118 46 T HN 0.095 nan 8.240 nan 0.000 0.497 47 I N 2.241 122.406 120.570 -0.675 0.000 2.496 47 I HA 0.250 4.627 4.170 0.346 0.000 0.285 47 I C 0.554 176.564 176.117 -0.178 0.000 1.080 47 I CA -0.159 60.804 61.300 -0.561 0.000 1.404 47 I CB 1.043 38.798 38.000 -0.409 0.000 1.403 47 I HN 0.640 nan 8.210 nan 0.000 0.539 48 S N 5.962 121.627 115.700 -0.059 0.000 2.541 48 S HA 0.505 5.183 4.470 0.346 0.000 0.283 48 S C -0.421 174.176 174.600 -0.005 0.000 1.196 48 S CA -0.561 57.575 58.200 -0.107 0.000 1.062 48 S CB 0.696 63.878 63.200 -0.031 0.000 1.009 48 S HN 0.181 nan 8.310 nan 0.000 0.502 49 F N 2.191 122.043 119.950 -0.163 0.000 2.410 49 F HA 0.298 5.033 4.527 0.345 0.000 0.348 49 F C 1.836 177.428 175.800 -0.347 0.000 1.106 49 F CA -1.348 56.443 58.000 -0.349 0.000 1.163 49 F CB 0.662 39.443 39.000 -0.365 0.000 1.129 49 F HN 0.664 nan 8.300 nan 0.000 0.516 50 T N -1.164 113.225 114.554 -0.276 0.000 3.044 50 T HA 0.285 4.843 4.350 0.346 0.000 0.260 50 T C 0.372 174.820 174.700 -0.421 0.000 1.019 50 T CA -0.159 61.762 62.100 -0.299 0.000 0.921 50 T CB 0.119 68.807 68.868 -0.299 0.000 1.053 50 T HN 0.234 nan 8.240 nan 0.000 0.533 51 K N 1.307 121.338 120.400 -0.615 0.000 2.480 51 K HA 0.423 4.951 4.320 0.346 0.000 0.258 51 K C -2.485 173.722 176.600 -0.655 0.000 0.990 51 K CA -2.239 53.565 56.287 -0.804 0.000 0.857 51 K CB 2.007 33.471 32.500 -1.726 0.000 1.384 51 K HN -0.291 nan 8.250 nan 0.000 0.446 52 P HA -0.055 nan 4.420 nan 0.000 0.226 52 P C 0.514 177.680 177.300 -0.223 0.000 1.153 52 P CA 1.009 63.970 63.100 -0.233 0.000 0.777 52 P CB 0.075 31.743 31.700 -0.053 0.000 0.794 53 W N -1.754 119.372 121.300 -0.290 0.000 3.102 53 W HA 0.421 5.290 4.660 0.347 0.000 0.401 53 W C 0.256 176.502 176.519 -0.455 0.000 1.070 53 W CA -0.360 56.789 57.345 -0.327 0.000 1.921 53 W CB -1.237 28.077 29.460 -0.243 0.000 1.118 53 W HN -0.193 nan 8.180 nan 0.000 0.647 54 S N 1.172 116.382 115.700 -0.817 0.000 2.507 54 S HA -0.220 4.457 4.470 0.346 0.000 0.235 54 S C 1.674 175.775 174.600 -0.832 0.000 0.988 54 S CA 1.229 58.853 58.200 -0.960 0.000 0.944 54 S CB -0.158 62.235 63.200 -1.345 0.000 0.762 54 S HN 0.393 nan 8.310 nan 0.000 0.526 55 Q N 0.528 119.720 119.800 -1.013 0.000 2.403 55 Q HA 0.221 4.768 4.340 0.346 0.000 0.203 55 Q C 1.274 177.223 176.000 -0.085 0.000 0.932 55 Q CA 0.365 55.758 55.803 -0.684 0.000 0.945 55 Q CB -0.154 28.194 28.738 -0.651 0.000 1.045 55 Q HN 0.506 nan 8.270 nan 0.000 0.511 56 G N 1.585 110.273 108.800 -0.187 0.000 2.596 56 G HA2 -0.388 3.779 3.960 0.346 0.000 0.295 56 G HA3 -0.388 3.779 3.960 0.346 0.000 0.295 56 G C 0.106 174.943 174.900 -0.104 0.000 1.240 56 G CA 0.380 45.338 45.100 -0.237 0.000 0.985 56 G HN 0.405 nan 8.290 nan 0.000 0.555 57 K N 0.176 120.532 120.400 -0.074 0.000 2.410 57 K HA 0.360 4.888 4.320 0.346 0.000 0.200 57 K C 0.758 177.397 176.600 0.065 0.000 1.023 57 K CA -0.263 56.013 56.287 -0.017 0.000 1.149 57 K CB 0.083 32.557 32.500 -0.043 0.000 0.859 57 K HN 0.328 nan 8.250 nan 0.000 0.514 58 L N 2.247 123.563 121.223 0.155 0.000 2.380 58 L HA 0.078 4.625 4.340 0.346 0.000 0.273 58 L C 0.926 177.898 176.870 0.170 0.000 1.138 58 L CA -0.329 54.640 54.840 0.215 0.000 0.832 58 L CB 0.809 43.100 42.059 0.386 0.000 1.124 58 L HN 0.158 nan 8.230 nan 0.000 0.454 59 S N 1.581 117.368 115.700 0.144 0.000 2.589 59 S HA 0.062 4.739 4.470 0.346 0.000 0.265 59 S C 0.921 175.630 174.600 0.182 0.000 1.342 59 S CA -0.643 57.632 58.200 0.125 0.000 1.005 59 S CB 0.708 63.963 63.200 0.092 0.000 0.909 59 S HN 0.597 nan 8.310 nan 0.000 0.555 60 N N 0.920 119.712 118.700 0.153 0.000 2.104 60 N HA -0.150 4.798 4.740 0.346 0.000 0.190 60 N C 1.756 177.382 175.510 0.194 0.000 1.024 60 N CA 1.485 54.653 53.050 0.196 0.000 0.853 60 N CB -0.599 37.968 38.487 0.133 0.000 1.008 60 N HN 0.774 nan 8.380 nan 0.000 0.424 61 Q N 0.638 120.512 119.800 0.124 0.000 2.084 61 Q HA -0.145 4.402 4.340 0.346 0.000 0.202 61 Q C 1.605 177.657 176.000 0.086 0.000 0.978 61 Q CA 1.306 57.160 55.803 0.085 0.000 0.844 61 Q CB 0.040 28.807 28.738 0.049 0.000 0.898 61 Q HN 0.550 nan 8.270 nan 0.000 0.426 62 Q N -0.754 119.117 119.800 0.118 0.000 2.119 62 Q HA -0.162 4.385 4.340 0.346 0.000 0.201 62 Q C 1.808 177.883 176.000 0.126 0.000 0.972 62 Q CA 1.105 56.970 55.803 0.104 0.000 0.847 62 Q CB -0.343 28.470 28.738 0.125 0.000 0.903 62 Q HN 0.536 nan 8.270 nan 0.000 0.433 63 W N 2.071 123.409 121.300 0.062 0.000 2.355 63 W HA -0.178 4.689 4.660 0.344 0.000 0.309 63 W C 1.321 177.867 176.519 0.045 0.000 1.206 63 W CA 1.205 58.596 57.345 0.077 0.000 1.284 63 W CB 0.171 29.724 29.460 0.156 0.000 1.145 63 W HN 0.128 nan 8.180 nan 0.000 0.502 64 E N 0.813 121.000 120.200 -0.022 0.000 2.085 64 E HA -0.221 4.337 4.350 0.346 0.000 0.194 64 E C 1.934 178.445 176.600 -0.148 0.000 0.994 64 E CA 1.571 57.913 56.400 -0.097 0.000 0.801 64 E CB -0.462 29.245 29.700 0.012 0.000 0.743 64 E HN 0.386 nan 8.360 nan 0.000 0.453 65 K N 0.112 120.446 120.400 -0.109 0.000 2.057 65 K HA -0.115 4.413 4.320 0.346 0.000 0.206 65 K C 2.155 178.665 176.600 -0.149 0.000 1.050 65 K CA 0.567 56.801 56.287 -0.088 0.000 0.935 65 K CB -0.176 32.285 32.500 -0.065 0.000 0.715 65 K HN -0.021 nan 8.250 nan 0.000 0.439 66 L N 1.776 122.840 121.223 -0.265 0.000 2.017 66 L HA -0.203 4.344 4.340 0.346 0.000 0.208 66 L C 2.446 179.074 176.870 -0.404 0.000 1.073 66 L CA 1.746 56.368 54.840 -0.363 0.000 0.745 66 L CB -0.647 41.148 42.059 -0.440 0.000 0.894 66 L HN 0.210 nan 8.230 nan 0.000 0.432 67 Q N -1.540 117.868 119.800 -0.653 0.000 2.061 67 Q HA -0.335 4.212 4.340 0.346 0.000 0.204 67 Q C 2.297 178.161 176.000 -0.226 0.000 0.984 67 Q CA 2.088 57.569 55.803 -0.536 0.000 0.846 67 Q CB -0.293 28.032 28.738 -0.688 0.000 0.902 67 Q HN 0.725 nan 8.270 nan 0.000 0.421 68 H N 0.172 119.102 119.070 -0.233 0.000 2.319 68 H HA -0.198 4.567 4.556 0.348 0.000 0.297 68 H C 2.034 177.304 175.328 -0.096 0.000 1.097 68 H CA 2.392 58.366 56.048 -0.123 0.000 1.285 68 H CB -0.327 29.371 29.762 -0.106 0.000 1.368 68 H HN 0.332 nan 8.280 nan 0.000 0.495 69 M N -0.911 118.546 119.600 -0.240 0.000 2.106 69 M HA -0.213 4.474 4.480 0.346 0.000 0.259 69 M C 1.368 177.494 176.300 -0.289 0.000 1.068 69 M CA 1.957 57.051 55.300 -0.344 0.000 1.100 69 M CB -0.201 32.146 32.600 -0.421 0.000 1.351 69 M HN 0.311 nan 8.290 nan 0.000 0.404 70 F N 0.446 120.326 119.950 -0.117 0.000 2.259 70 F HA -0.113 4.620 4.527 0.343 0.000 0.298 70 F C 2.489 178.471 175.800 0.303 0.000 1.088 70 F CA 1.190 59.240 58.000 0.084 0.000 1.358 70 F CB -0.651 38.285 39.000 -0.106 0.000 1.040 70 F HN 0.248 nan 8.300 nan 0.000 0.505 71 Q N -0.269 119.693 119.800 0.269 0.000 2.084 71 Q HA -0.160 4.387 4.340 0.346 0.000 0.202 71 Q C 2.384 178.481 176.000 0.161 0.000 0.978 71 Q CA 1.773 57.766 55.803 0.318 0.000 0.844 71 Q CB -0.452 28.360 28.738 0.123 0.000 0.898 71 Q HN 0.247 nan 8.270 nan 0.000 0.426 72 V N 0.198 120.091 119.914 -0.035 0.000 2.358 72 V HA -0.272 4.055 4.120 0.346 0.000 0.246 72 V C 1.936 178.069 176.094 0.066 0.000 1.047 72 V CA 1.903 64.170 62.300 -0.055 0.000 1.035 72 V CB -0.697 31.003 31.823 -0.205 0.000 0.658 72 V HN 0.424 nan 8.190 nan 0.000 0.452 73 Y N 1.616 121.935 120.300 0.032 0.000 2.128 73 Y HA -0.282 4.480 4.550 0.352 0.000 0.284 73 Y C 2.749 178.764 175.900 0.191 0.000 1.154 73 Y CA 2.339 60.507 58.100 0.114 0.000 1.149 73 Y CB -0.330 38.199 38.460 0.116 0.000 0.976 73 Y HN 0.102 nan 8.280 nan 0.000 0.505 74 R N -0.113 120.390 120.500 0.005 0.000 2.081 74 R HA -0.125 4.423 4.340 0.346 0.000 0.235 74 R C 2.007 178.231 176.300 -0.128 0.000 1.131 74 R CA 1.844 57.826 56.100 -0.197 0.000 0.960 74 R CB -0.536 29.687 30.300 -0.130 0.000 0.856 74 R HN 0.372 nan 8.270 nan 0.000 0.436 75 V N 0.414 120.301 119.914 -0.046 0.000 2.358 75 V HA -0.212 4.115 4.120 0.346 0.000 0.246 75 V C 2.256 178.329 176.094 -0.034 0.000 1.047 75 V CA 2.061 64.341 62.300 -0.033 0.000 1.035 75 V CB -0.275 31.544 31.823 -0.007 0.000 0.658 75 V HN 0.384 nan 8.190 nan 0.000 0.452 76 S N -0.185 115.493 115.700 -0.038 0.000 2.359 76 S HA -0.219 4.458 4.470 0.346 0.000 0.224 76 S C 1.789 176.359 174.600 -0.050 0.000 1.035 76 S CA 2.035 60.219 58.200 -0.026 0.000 1.018 76 S CB -0.521 62.691 63.200 0.019 0.000 0.876 76 S HN 0.608 nan 8.310 nan 0.000 0.448 77 F N 2.493 122.277 119.950 -0.276 0.000 2.069 77 F HA -0.212 4.508 4.527 0.322 0.000 0.298 77 F C 2.475 178.235 175.800 -0.067 0.000 1.113 77 F CA 1.857 59.711 58.000 -0.243 0.000 1.214 77 F CB -0.929 37.731 39.000 -0.567 0.000 0.978 77 F HN 0.111 nan 8.300 nan 0.000 0.474 78 T N 0.722 115.273 114.554 -0.004 0.000 2.720 78 T HA -0.239 4.318 4.350 0.346 0.000 0.268 78 T C 2.071 176.764 174.700 -0.012 0.000 1.037 78 T CA 1.657 63.793 62.100 0.060 0.000 1.144 78 T CB -0.411 68.502 68.868 0.075 0.000 0.864 78 T HN 0.281 nan 8.240 nan 0.000 0.444 79 R N 0.833 121.305 120.500 -0.047 0.000 2.081 79 R HA -0.145 4.402 4.340 0.346 0.000 0.235 79 R C 1.944 178.180 176.300 -0.106 0.000 1.131 79 R CA 1.847 57.918 56.100 -0.048 0.000 0.960 79 R CB -0.284 29.995 30.300 -0.036 0.000 0.856 79 R HN 0.265 nan 8.270 nan 0.000 0.436 80 D N 0.508 120.808 120.400 -0.168 0.000 2.104 80 D HA -0.172 4.676 4.640 0.346 0.000 0.194 80 D C 1.912 178.044 176.300 -0.281 0.000 0.994 80 D CA 1.187 55.065 54.000 -0.204 0.000 0.830 80 D CB -0.138 40.525 40.800 -0.229 0.000 0.959 80 D HN 0.206 nan 8.370 nan 0.000 0.452 81 I N 0.825 121.126 120.570 -0.449 0.000 2.179 81 I HA -0.214 4.164 4.170 0.346 0.000 0.242 81 I C 2.324 178.217 176.117 -0.373 0.000 1.088 81 I CA 1.173 62.149 61.300 -0.541 0.000 1.357 81 I CB -1.170 36.228 38.000 -1.004 0.000 1.051 81 I HN 0.124 nan 8.210 nan 0.000 0.409 82 Q N 0.194 119.868 119.800 -0.211 0.000 2.124 82 Q HA -0.201 4.346 4.340 0.346 0.000 0.202 82 Q C 2.127 178.095 176.000 -0.053 0.000 0.977 82 Q CA 1.195 56.985 55.803 -0.023 0.000 0.850 82 Q CB 0.013 28.809 28.738 0.098 0.000 0.901 82 Q HN 0.427 nan 8.270 nan 0.000 0.429 83 E N 0.460 120.609 120.200 -0.085 0.000 2.106 83 E HA -0.149 4.408 4.350 0.346 0.000 0.192 83 E C 1.947 178.490 176.600 -0.094 0.000 0.984 83 E CA 0.583 56.940 56.400 -0.072 0.000 0.806 83 E CB -0.161 29.498 29.700 -0.068 0.000 0.750 83 E HN 0.216 nan 8.360 nan 0.000 0.458 84 L N 0.551 121.695 121.223 -0.131 0.000 2.056 84 L HA -0.121 4.427 4.340 0.346 0.000 0.207 84 L C 2.222 178.999 176.870 -0.155 0.000 1.078 84 L CA 1.249 56.017 54.840 -0.121 0.000 0.749 84 L CB -0.453 41.531 42.059 -0.124 0.000 0.901 84 L HN -0.106 nan 8.230 nan 0.000 0.433 85 V N -0.472 119.313 119.914 -0.215 0.000 2.427 85 V HA -0.278 4.049 4.120 0.346 0.000 0.248 85 V C 2.560 178.524 176.094 -0.217 0.000 1.051 85 V CA 1.908 64.027 62.300 -0.302 0.000 1.048 85 V CB -0.714 30.814 31.823 -0.493 0.000 0.666 85 V HN 0.426 nan 8.190 nan 0.000 0.456 86 K N -0.307 120.019 120.400 -0.122 0.000 2.097 86 K HA -0.170 4.357 4.320 0.346 0.000 0.206 86 K C 2.171 178.719 176.600 -0.086 0.000 1.049 86 K CA 1.909 58.152 56.287 -0.073 0.000 0.933 86 K CB -0.260 32.221 32.500 -0.032 0.000 0.717 86 K HN 0.434 nan 8.250 nan 0.000 0.442 87 M N -0.280 119.264 119.600 -0.093 0.000 2.288 87 M HA -0.055 4.632 4.480 0.346 0.000 0.266 87 M C 1.318 177.556 176.300 -0.104 0.000 1.072 87 M CA 1.223 56.476 55.300 -0.079 0.000 1.132 87 M CB 0.301 32.864 32.600 -0.063 0.000 1.386 87 M HN 0.072 nan 8.290 nan 0.000 0.432 88 M N -0.256 119.249 119.600 -0.158 0.000 2.541 88 M HA 0.131 4.819 4.480 0.346 0.000 0.252 88 M C 1.035 177.203 176.300 -0.220 0.000 1.125 88 M CA 0.229 55.398 55.300 -0.219 0.000 1.091 88 M CB -0.850 31.524 32.600 -0.376 0.000 1.420 88 M HN 0.193 nan 8.290 nan 0.000 0.486 89 S N 3.302 118.892 115.700 -0.183 0.000 2.593 89 S HA 0.033 4.710 4.470 0.346 0.000 0.300 89 S C -1.522 173.008 174.600 -0.117 0.000 1.267 89 S CA -0.567 57.543 58.200 -0.150 0.000 1.065 89 S CB 0.371 63.510 63.200 -0.102 0.000 0.807 89 S HN 0.224 nan 8.310 nan 0.000 0.499 90 P HA 0.317 nan 4.420 nan 0.000 0.262 90 P C -0.087 177.122 177.300 -0.152 0.000 1.651 90 P CA -0.337 62.693 63.100 -0.116 0.000 1.119 90 P CB 0.137 31.794 31.700 -0.073 0.000 1.552 91 K N -0.060 120.218 120.400 -0.203 0.000 2.288 91 K HA 0.030 4.558 4.320 0.346 0.000 0.201 91 K C 0.464 176.867 176.600 -0.329 0.000 1.048 91 K CA 0.720 56.862 56.287 -0.241 0.000 0.956 91 K CB 0.207 32.552 32.500 -0.259 0.000 0.746 91 K HN 0.090 nan 8.250 nan 0.000 0.461 92 E N 2.011 121.975 120.200 -0.393 0.000 2.256 92 E HA 0.151 4.709 4.350 0.346 0.000 0.243 92 E C -1.233 175.201 176.600 -0.276 0.000 0.925 92 E CA -0.355 55.802 56.400 -0.405 0.000 0.748 92 E CB 0.882 30.170 29.700 -0.686 0.000 1.206 92 E HN 0.068 nan 8.360 nan 0.000 0.428 93 D N 0.682 120.991 120.400 -0.152 0.000 2.368 93 D HA 0.071 4.918 4.640 0.346 0.000 0.240 93 D C -0.054 176.218 176.300 -0.047 0.000 1.169 93 D CA 0.261 54.209 54.000 -0.087 0.000 0.906 93 D CB 0.571 41.359 40.800 -0.020 0.000 1.187 93 D HN 0.275 nan 8.370 nan 0.000 0.435 94 Y N 0.509 120.826 120.300 0.027 0.000 2.307 94 Y HA 0.277 5.045 4.550 0.363 0.000 0.324 94 Y C -1.288 174.638 175.900 0.043 0.000 1.238 94 Y CA -1.778 56.361 58.100 0.064 0.000 1.280 94 Y CB 0.711 39.215 38.460 0.073 0.000 1.248 94 Y HN 0.234 nan 8.280 nan 0.000 0.508 95 P HA 0.302 nan 4.420 nan 0.000 0.278 95 P C -1.074 176.393 177.300 0.277 0.000 1.238 95 P CA -0.005 63.266 63.100 0.284 0.000 0.794 95 P CB 1.034 32.821 31.700 0.144 0.000 0.955 96 I N 1.050 121.863 120.570 0.404 0.000 2.545 96 I HA 0.334 4.711 4.170 0.346 0.000 0.292 96 I C -0.053 176.292 176.117 0.380 0.000 1.040 96 I CA -0.822 60.680 61.300 0.336 0.000 1.068 96 I CB 2.314 40.559 38.000 0.409 0.000 1.251 96 I HN 0.292 nan 8.210 nan 0.000 0.424 97 E N 6.738 127.065 120.200 0.212 0.000 2.187 97 E HA 0.643 5.200 4.350 0.346 0.000 0.268 97 E C -1.558 175.226 176.600 0.306 0.000 0.896 97 E CA -0.332 56.222 56.400 0.256 0.000 0.766 97 E CB 1.457 31.239 29.700 0.137 0.000 1.142 97 E HN 0.424 nan 8.360 nan 0.000 0.408 98 I N 3.713 124.541 120.570 0.430 0.000 2.465 98 I HA 0.355 4.732 4.170 0.346 0.000 0.291 98 I C -0.343 175.986 176.117 0.354 0.000 1.014 98 I CA -0.777 60.798 61.300 0.457 0.000 1.093 98 I CB 1.968 40.344 38.000 0.628 0.000 1.267 98 I HN 0.454 nan 8.210 nan 0.000 0.431 99 Q N 5.495 125.476 119.800 0.302 0.000 2.377 99 Q HA 0.760 5.307 4.340 0.346 0.000 0.271 99 Q C -1.619 174.531 176.000 0.249 0.000 1.077 99 Q CA -0.871 55.073 55.803 0.235 0.000 0.820 99 Q CB 3.287 32.143 28.738 0.198 0.000 1.347 99 Q HN 0.399 nan 8.270 nan 0.000 0.444 100 L N 0.621 121.966 121.223 0.204 0.000 2.401 100 L HA 0.606 5.153 4.340 0.346 0.000 0.266 100 L C -0.747 176.250 176.870 0.212 0.000 0.991 100 L CA -0.347 54.633 54.840 0.234 0.000 0.818 100 L CB 2.386 44.565 42.059 0.199 0.000 1.321 100 L HN 0.485 nan 8.230 nan 0.000 0.413 101 S N 1.730 117.588 115.700 0.263 0.000 2.659 101 S HA 0.938 5.615 4.470 0.346 0.000 0.312 101 S C -1.041 173.779 174.600 0.367 0.000 1.114 101 S CA -0.149 58.217 58.200 0.276 0.000 1.063 101 S CB 0.989 64.321 63.200 0.219 0.000 0.996 101 S HN 0.847 nan 8.310 nan 0.000 0.478 102 A N 3.223 126.176 122.820 0.222 0.000 2.539 102 A HA 1.039 5.566 4.320 0.346 0.000 0.296 102 A C 0.245 177.570 177.584 -0.432 0.000 1.073 102 A CA -0.172 51.802 52.037 -0.104 0.000 0.700 102 A CB 1.206 20.183 19.000 -0.037 0.000 1.296 102 A HN 1.827 nan 8.150 nan 0.000 0.405 103 G N -1.192 107.002 108.800 -1.009 0.000 2.398 103 G HA2 0.562 4.729 3.960 0.346 0.000 0.251 103 G HA3 0.562 4.729 3.960 0.346 0.000 0.251 103 G C -0.606 173.819 174.900 -0.791 0.000 1.277 103 G CA 0.517 45.245 45.100 -0.619 0.000 0.927 103 G HN 2.578 nan 8.290 nan 0.000 0.477 104 c N -1.543 116.997 118.600 -0.099 0.000 3.082 104 c HA 0.848 5.625 4.570 0.346 0.000 0.324 104 c C -0.668 173.589 174.090 0.278 0.000 1.210 104 c CA -0.874 55.504 56.329 0.081 0.000 1.366 104 c CB 1.237 43.772 42.510 0.041 0.000 1.756 104 c HN 1.097 nan 8.230 nan 0.000 0.485 105 E N 2.464 122.786 120.200 0.203 0.000 2.146 105 E HA 0.524 5.081 4.350 0.346 0.000 0.282 105 E C -0.493 175.878 176.600 -0.382 0.000 0.989 105 E CA -0.422 55.952 56.400 -0.043 0.000 0.799 105 E CB 0.715 30.364 29.700 -0.085 0.000 1.088 105 E HN 0.652 nan 8.360 nan 0.000 0.397 106 M N 4.274 123.718 119.600 -0.259 0.000 2.188 106 M HA 0.298 4.985 4.480 0.346 0.000 0.357 106 M C -1.047 175.068 176.300 -0.308 0.000 1.204 106 M CA -0.338 54.829 55.300 -0.221 0.000 1.095 106 M CB 0.013 32.614 32.600 0.002 0.000 1.604 106 M HN 0.435 nan 8.290 nan 0.000 0.464 107 Y N 1.057 121.416 120.300 0.098 0.000 2.662 107 Y HA 0.627 5.384 4.550 0.346 0.000 0.335 107 Y C -1.954 173.980 175.900 0.057 0.000 1.066 107 Y CA -2.581 55.560 58.100 0.070 0.000 1.116 107 Y CB -0.466 38.028 38.460 0.057 0.000 1.308 107 Y HN 0.501 nan 8.280 nan 0.000 0.502 108 P HA 0.070 nan 4.420 nan 0.000 0.265 108 P C 0.468 177.838 177.300 0.117 0.000 1.167 108 P CA 1.740 64.918 63.100 0.130 0.000 0.760 108 P CB -0.049 31.706 31.700 0.092 0.000 0.783 109 G N 2.911 111.757 108.800 0.076 0.000 2.584 109 G HA2 -0.265 3.902 3.960 0.346 0.000 0.229 109 G HA3 -0.265 3.902 3.960 0.346 0.000 0.229 109 G C 0.600 175.537 174.900 0.062 0.000 1.320 109 G CA -0.001 45.135 45.100 0.061 0.000 0.891 109 G HN 0.500 nan 8.290 nan 0.000 0.573 110 N N 1.375 120.108 118.700 0.054 0.000 2.336 110 N HA 0.374 5.321 4.740 0.346 0.000 0.189 110 N C 1.242 176.792 175.510 0.066 0.000 1.113 110 N CA 0.958 54.035 53.050 0.045 0.000 0.858 110 N CB 0.064 38.568 38.487 0.028 0.000 0.970 110 N HN 1.032 nan 8.380 nan 0.000 0.471 111 A N 0.788 123.672 122.820 0.107 0.000 2.483 111 A HA 0.434 4.961 4.320 0.346 0.000 0.238 111 A C 0.514 178.216 177.584 0.197 0.000 1.070 111 A CA 0.072 52.207 52.037 0.163 0.000 0.770 111 A CB 0.223 19.346 19.000 0.204 0.000 1.008 111 A HN 0.278 nan 8.150 nan 0.000 0.497 112 S N 0.190 116.013 115.700 0.204 0.000 2.587 112 S HA 0.638 5.316 4.470 0.346 0.000 0.269 112 S C -1.039 173.691 174.600 0.217 0.000 1.154 112 S CA -0.473 57.800 58.200 0.121 0.000 0.824 112 S CB 1.477 64.694 63.200 0.028 0.000 1.118 112 S HN 1.272 nan 8.310 nan 0.000 0.462 113 E N 0.336 120.663 120.200 0.211 0.000 2.314 113 E HA 0.767 5.324 4.350 0.346 0.000 0.272 113 E C -1.230 175.522 176.600 0.253 0.000 0.884 113 E CA -0.496 56.067 56.400 0.272 0.000 0.753 113 E CB 2.185 32.132 29.700 0.412 0.000 1.213 113 E HN 0.616 nan 8.360 nan 0.000 0.432 114 S N 2.187 118.022 115.700 0.225 0.000 2.689 114 S HA 0.858 5.535 4.470 0.346 0.000 0.306 114 S C -1.213 173.569 174.600 0.303 0.000 1.104 114 S CA -0.642 57.632 58.200 0.122 0.000 0.973 114 S CB 0.554 63.749 63.200 -0.008 0.000 1.121 114 S HN 0.534 nan 8.310 nan 0.000 0.523 115 F N -0.437 119.615 119.950 0.172 0.000 2.678 115 F HA 0.776 5.509 4.527 0.343 0.000 0.308 115 F C -1.665 174.226 175.800 0.151 0.000 1.118 115 F CA -1.180 56.929 58.000 0.182 0.000 0.959 115 F CB 1.198 40.180 39.000 -0.031 0.000 1.305 115 F HN 0.474 nan 8.300 nan 0.000 0.443 116 L N 3.474 124.973 121.223 0.460 0.000 2.568 116 L HA 0.478 5.026 4.340 0.346 0.000 0.262 116 L C -1.707 175.582 176.870 0.697 0.000 0.980 116 L CA -0.076 55.011 54.840 0.412 0.000 0.882 116 L CB 1.178 43.379 42.059 0.236 0.000 1.198 116 L HN 0.933 nan 8.230 nan 0.000 0.425 117 H N 3.054 122.380 119.070 0.427 0.000 2.569 117 H HA 0.684 5.446 4.556 0.344 0.000 0.357 117 H C -1.045 174.530 175.328 0.411 0.000 1.153 117 H CA -1.124 55.177 56.048 0.422 0.000 1.193 117 H CB 2.883 32.716 29.762 0.118 0.000 1.602 117 H HN 0.232 nan 8.280 nan 0.000 0.523 118 V N 1.609 121.878 119.914 0.591 0.000 2.588 118 V HA 0.534 4.861 4.120 0.346 0.000 0.304 118 V C -0.398 175.965 176.094 0.449 0.000 1.042 118 V CA -0.753 61.825 62.300 0.462 0.000 0.877 118 V CB 1.511 33.585 31.823 0.418 0.000 0.996 118 V HN 0.894 nan 8.190 nan 0.000 0.425 119 A N 4.178 127.226 122.820 0.379 0.000 2.355 119 A HA 0.924 5.451 4.320 0.346 0.000 0.324 119 A C -1.362 176.446 177.584 0.373 0.000 1.117 119 A CA -0.455 51.791 52.037 0.349 0.000 0.785 119 A CB 1.357 20.522 19.000 0.275 0.000 1.254 119 A HN 0.887 nan 8.150 nan 0.000 0.453 120 F N 1.866 121.918 119.950 0.169 0.000 2.493 120 F HA 0.443 5.168 4.527 0.330 0.000 0.329 120 F C 0.387 176.280 175.800 0.156 0.000 1.126 120 F CA -0.530 57.568 58.000 0.164 0.000 0.937 120 F CB 1.590 40.664 39.000 0.124 0.000 1.146 120 F HN 0.706 nan 8.300 nan 0.000 0.442 121 Q N 4.365 123.868 119.800 -0.495 0.000 2.434 121 Q HA -0.218 4.330 4.340 0.346 0.000 0.299 121 Q C 1.068 177.004 176.000 -0.106 0.000 1.286 121 Q CA 1.368 56.950 55.803 -0.369 0.000 0.872 121 Q CB -2.093 26.319 28.738 -0.543 0.000 1.193 121 Q HN 1.648 nan 8.270 nan 0.000 0.466 122 G N -0.790 108.014 108.800 0.007 0.000 2.157 122 G HA2 -0.336 3.831 3.960 0.346 0.000 0.248 122 G HA3 -0.336 3.831 3.960 0.346 0.000 0.248 122 G C 0.007 174.963 174.900 0.094 0.000 0.979 122 G CA 0.526 45.660 45.100 0.058 0.000 0.650 122 G HN 0.399 nan 8.290 nan 0.000 0.529 123 K N -0.325 120.151 120.400 0.126 0.000 2.397 123 K HA 0.575 5.102 4.320 0.346 0.000 0.253 123 K C -0.227 176.524 176.600 0.251 0.000 0.932 123 K CA -1.248 55.138 56.287 0.163 0.000 0.795 123 K CB 0.990 33.571 32.500 0.135 0.000 1.159 123 K HN 0.137 nan 8.250 nan 0.000 0.424 124 Y N 4.865 125.219 120.300 0.091 0.000 2.650 124 Y HA 0.051 4.806 4.550 0.342 0.000 0.331 124 Y C 0.475 176.411 175.900 0.060 0.000 1.165 124 Y CA 0.418 58.566 58.100 0.080 0.000 1.473 124 Y CB 0.433 38.918 38.460 0.042 0.000 1.224 124 Y HN 0.394 nan 8.280 nan 0.000 0.533 125 V N 3.689 123.586 119.914 -0.028 0.000 3.350 125 V HA 0.393 4.721 4.120 0.346 0.000 0.246 125 V C -0.101 175.820 176.094 -0.288 0.000 1.363 125 V CA 0.249 62.440 62.300 -0.182 0.000 1.162 125 V CB 0.165 31.965 31.823 -0.037 0.000 0.947 125 V HN 0.377 nan 8.190 nan 0.000 0.454 126 V N 2.042 121.876 119.914 -0.133 0.000 2.925 126 V HA 0.735 5.062 4.120 0.346 0.000 0.311 126 V C -0.610 175.606 176.094 0.204 0.000 1.104 126 V CA -0.606 61.699 62.300 0.009 0.000 0.954 126 V CB 2.356 34.265 31.823 0.144 0.000 1.022 126 V HN 0.858 nan 8.190 nan 0.000 0.427 127 R N 2.120 122.768 120.500 0.246 0.000 2.836 127 R HA 0.706 5.253 4.340 0.346 0.000 0.269 127 R C -1.739 174.811 176.300 0.416 0.000 1.010 127 R CA -0.703 55.646 56.100 0.414 0.000 0.930 127 R CB 1.927 32.396 30.300 0.281 0.000 1.218 127 R HN 0.469 nan 8.270 nan 0.000 0.473 128 F N 1.751 121.820 119.950 0.200 0.000 2.408 128 F HA 0.529 5.262 4.527 0.344 0.000 0.344 128 F C -1.042 174.878 175.800 0.199 0.000 1.112 128 F CA -0.127 57.796 58.000 -0.129 0.000 1.096 128 F CB 1.335 39.943 39.000 -0.654 0.000 1.129 128 F HN 0.521 nan 8.300 nan 0.000 0.486 129 W N 7.877 128.863 121.300 -0.524 0.000 3.405 129 W HA 0.409 5.276 4.660 0.344 0.000 0.329 129 W C 0.099 176.418 176.519 -0.333 0.000 1.142 129 W CA -0.125 57.100 57.345 -0.200 0.000 1.235 129 W CB 1.692 31.112 29.460 -0.066 0.000 1.341 129 W HN 0.974 nan 8.180 nan 0.000 0.481 130 G N 2.535 110.997 108.800 -0.562 0.000 2.889 130 G HA2 -0.398 3.769 3.960 0.346 0.000 0.308 130 G HA3 -0.398 3.769 3.960 0.346 0.000 0.308 130 G C 0.628 175.373 174.900 -0.257 0.000 1.248 130 G CA 1.747 46.578 45.100 -0.448 0.000 0.982 130 G HN 1.145 nan 8.290 nan 0.000 0.571 131 T N -1.738 112.636 114.554 -0.300 0.000 3.091 131 T HA 0.640 5.197 4.350 0.346 0.000 0.277 131 T C 0.472 174.920 174.700 -0.420 0.000 0.996 131 T CA 1.280 63.264 62.100 -0.192 0.000 0.897 131 T CB 0.059 68.891 68.868 -0.060 0.000 1.109 131 T HN 2.049 nan 8.240 nan 0.000 0.534 132 S N -0.637 114.534 115.700 -0.881 0.000 2.618 132 S HA 0.712 5.389 4.470 0.346 0.000 0.277 132 S C -1.520 172.539 174.600 -0.902 0.000 1.138 132 S CA -1.295 56.511 58.200 -0.656 0.000 0.844 132 S CB 0.598 63.686 63.200 -0.186 0.000 1.127 132 S HN 0.404 nan 8.310 nan 0.000 0.474 133 W N 1.425 122.578 121.300 -0.245 0.000 2.261 133 W HA 0.562 5.433 4.660 0.351 0.000 0.323 133 W C 0.486 176.974 176.519 -0.051 0.000 1.243 133 W CA -0.043 57.282 57.345 -0.032 0.000 1.210 133 W CB 0.821 30.357 29.460 0.127 0.000 1.149 133 W HN 0.866 nan 8.180 nan 0.000 0.562 134 Q N 2.072 121.998 119.800 0.210 0.000 2.292 134 Q HA 0.400 4.948 4.340 0.346 0.000 0.270 134 Q C -0.334 175.678 176.000 0.020 0.000 1.024 134 Q CA -0.717 55.130 55.803 0.073 0.000 0.768 134 Q CB 1.505 30.262 28.738 0.031 0.000 1.250 134 Q HN 0.488 nan 8.270 nan 0.000 0.447 135 T N 0.285 114.814 114.554 -0.043 0.000 2.926 135 T HA 0.388 4.946 4.350 0.346 0.000 0.307 135 T C 0.689 175.287 174.700 -0.171 0.000 1.059 135 T CA -0.294 61.732 62.100 -0.124 0.000 1.122 135 T CB 0.853 69.631 68.868 -0.151 0.000 0.972 135 T HN 0.720 nan 8.240 nan 0.000 0.545 136 V N -0.609 119.141 119.914 -0.274 0.000 2.743 136 V HA 0.618 4.945 4.120 0.346 0.000 0.301 136 V C -2.694 173.275 176.094 -0.208 0.000 1.057 136 V CA -2.808 59.304 62.300 -0.313 0.000 1.006 136 V CB 0.275 31.740 31.823 -0.596 0.000 1.024 136 V HN 0.743 nan 8.190 nan 0.000 0.473 137 P HA 0.389 nan 4.420 nan 0.000 0.268 137 P C 0.915 178.159 177.300 -0.093 0.000 1.204 137 P CA 1.455 64.493 63.100 -0.102 0.000 0.768 137 P CB 0.836 32.492 31.700 -0.073 0.000 0.842 138 G N 1.329 110.086 108.800 -0.071 0.000 2.254 138 G HA2 -0.142 4.025 3.960 0.346 0.000 0.225 138 G HA3 -0.142 4.025 3.960 0.346 0.000 0.225 138 G C 0.447 175.315 174.900 -0.053 0.000 1.003 138 G CA -0.019 45.052 45.100 -0.048 0.000 0.622 138 G HN 0.845 nan 8.290 nan 0.000 0.507 139 A N 1.353 124.113 122.820 -0.099 0.000 2.425 139 A HA 0.630 5.158 4.320 0.346 0.000 0.242 139 A C -1.354 176.161 177.584 -0.115 0.000 1.077 139 A CA -0.194 51.774 52.037 -0.115 0.000 0.781 139 A CB -0.180 18.707 19.000 -0.189 0.000 1.020 139 A HN 0.251 nan 8.150 nan 0.000 0.494 140 P HA 0.093 nan 4.420 nan 0.000 0.268 140 P C 0.859 178.033 177.300 -0.211 0.000 1.205 140 P CA 0.337 63.380 63.100 -0.096 0.000 0.771 140 P CB 0.739 32.406 31.700 -0.056 0.000 0.858 141 S N 2.055 117.724 115.700 -0.052 0.000 2.447 141 S HA -0.121 4.557 4.470 0.346 0.000 0.233 141 S C 1.592 176.164 174.600 -0.046 0.000 1.006 141 S CA 0.183 58.352 58.200 -0.052 0.000 0.957 141 S CB -1.032 62.175 63.200 0.012 0.000 0.773 141 S HN 0.731 nan 8.310 nan 0.000 0.507 142 W N 1.676 122.933 121.300 -0.073 0.000 2.611 142 W HA 0.132 4.992 4.660 0.334 0.000 0.251 142 W C 0.895 177.339 176.519 -0.124 0.000 1.265 142 W CA -0.073 57.215 57.345 -0.095 0.000 1.295 142 W CB -0.727 28.672 29.460 -0.102 0.000 1.129 142 W HN 0.283 nan 8.180 nan 0.000 0.630 143 L N 0.992 121.746 121.223 -0.782 0.000 2.418 143 L HA -0.084 4.463 4.340 0.346 0.000 0.218 143 L C 2.088 178.749 176.870 -0.348 0.000 1.125 143 L CA 0.833 55.206 54.840 -0.779 0.000 0.835 143 L CB -0.615 40.929 42.059 -0.859 0.000 0.953 143 L HN -0.219 nan 8.230 nan 0.000 0.454 144 D N 0.187 120.459 120.400 -0.213 0.000 2.117 144 D HA -0.178 4.669 4.640 0.346 0.000 0.197 144 D C 2.028 178.279 176.300 -0.082 0.000 0.987 144 D CA 1.074 55.001 54.000 -0.122 0.000 0.829 144 D CB 0.033 40.787 40.800 -0.077 0.000 0.961 144 D HN 0.122 nan 8.370 nan 0.000 0.460 145 L N 0.950 122.139 121.223 -0.058 0.000 2.044 145 L HA 0.001 4.548 4.340 0.346 0.000 0.205 145 L C -1.109 175.734 176.870 -0.045 0.000 1.075 145 L CA 1.642 56.464 54.840 -0.030 0.000 0.747 145 L CB -1.442 40.616 42.059 -0.001 0.000 0.903 145 L HN -0.035 nan 8.230 nan 0.000 0.435 146 P HA -0.158 nan 4.420 nan 0.000 0.218 146 P C 1.997 179.224 177.300 -0.121 0.000 1.148 146 P CA 1.361 64.404 63.100 -0.095 0.000 0.822 146 P CB -0.082 31.544 31.700 -0.122 0.000 0.784 147 I N -0.072 120.422 120.570 -0.127 0.000 2.353 147 I HA -0.132 4.245 4.170 0.346 0.000 0.248 147 I C 2.308 178.414 176.117 -0.018 0.000 1.119 147 I CA 1.218 62.461 61.300 -0.095 0.000 1.417 147 I CB -1.228 36.734 38.000 -0.063 0.000 1.078 147 I HN 0.016 nan 8.210 nan 0.000 0.421 148 K N 1.414 121.805 120.400 -0.016 0.000 2.057 148 K HA -0.131 4.396 4.320 0.346 0.000 0.207 148 K C 2.064 178.676 176.600 0.020 0.000 1.049 148 K CA 1.337 57.631 56.287 0.013 0.000 0.931 148 K CB -0.228 32.272 32.500 0.000 0.000 0.714 148 K HN 0.148 nan 8.250 nan 0.000 0.440 149 V N 1.954 121.864 119.914 -0.006 0.000 2.343 149 V HA -0.252 4.075 4.120 0.346 0.000 0.247 149 V C 2.531 178.630 176.094 0.007 0.000 1.051 149 V CA 1.546 63.844 62.300 -0.003 0.000 1.036 149 V CB -0.522 31.288 31.823 -0.022 0.000 0.654 149 V HN 0.281 nan 8.190 nan 0.000 0.451 150 L N 0.877 122.083 121.223 -0.028 0.000 2.083 150 L HA -0.138 4.409 4.340 0.346 0.000 0.209 150 L C 2.109 179.066 176.870 0.145 0.000 1.083 150 L CA 1.923 56.744 54.840 -0.031 0.000 0.752 150 L CB -0.963 40.933 42.059 -0.272 0.000 0.899 150 L HN 0.303 nan 8.230 nan 0.000 0.433 151 N N -0.034 118.779 118.700 0.188 0.000 2.453 151 N HA -0.062 4.885 4.740 0.346 0.000 0.183 151 N C 1.642 177.251 175.510 0.165 0.000 1.041 151 N CA 1.077 54.281 53.050 0.256 0.000 0.900 151 N CB -0.165 38.438 38.487 0.195 0.000 0.961 151 N HN 0.543 nan 8.380 nan 0.000 0.443 152 A N 0.011 122.898 122.820 0.111 0.000 2.167 152 A HA -0.060 4.467 4.320 0.346 0.000 0.214 152 A C 0.796 178.434 177.584 0.089 0.000 1.151 152 A CA 0.271 52.357 52.037 0.081 0.000 0.735 152 A CB 0.005 19.036 19.000 0.051 0.000 0.802 152 A HN 0.044 nan 8.150 nan 0.000 0.467 153 D N 0.242 120.712 120.400 0.118 0.000 2.483 153 D HA 0.205 5.053 4.640 0.346 0.000 0.220 153 D C 0.976 177.359 176.300 0.138 0.000 1.173 153 D CA -0.037 54.032 54.000 0.114 0.000 0.964 153 D CB 0.317 41.187 40.800 0.117 0.000 1.046 153 D HN 0.422 nan 8.370 nan 0.000 0.517 154 Q N 1.749 121.610 119.800 0.102 0.000 2.124 154 Q HA -0.081 4.467 4.340 0.346 0.000 0.202 154 Q C 1.969 178.023 176.000 0.089 0.000 0.977 154 Q CA 1.304 57.164 55.803 0.096 0.000 0.850 154 Q CB 0.101 28.879 28.738 0.065 0.000 0.901 154 Q HN 0.603 nan 8.270 nan 0.000 0.429 155 G N 0.140 108.984 108.800 0.074 0.000 2.440 155 G HA2 -0.265 3.902 3.960 0.346 0.000 0.218 155 G HA3 -0.265 3.902 3.960 0.346 0.000 0.218 155 G C 1.392 176.331 174.900 0.066 0.000 1.154 155 G CA 1.353 46.487 45.100 0.056 0.000 0.767 155 G HN 0.263 nan 8.290 nan 0.000 0.552 156 T N 0.509 115.128 114.554 0.109 0.000 2.777 156 T HA -0.120 4.437 4.350 0.346 0.000 0.266 156 T C 2.663 177.446 174.700 0.139 0.000 1.040 156 T CA 1.586 63.771 62.100 0.142 0.000 1.141 156 T CB -0.300 68.703 68.868 0.225 0.000 0.868 156 T HN 0.333 nan 8.240 nan 0.000 0.444 157 S N 0.902 116.722 115.700 0.200 0.000 2.370 157 S HA -0.104 4.574 4.470 0.346 0.000 0.226 157 S C 2.353 176.990 174.600 0.061 0.000 1.033 157 S CA 1.402 59.722 58.200 0.200 0.000 1.011 157 S CB -0.479 62.882 63.200 0.268 0.000 0.852 157 S HN 0.522 nan 8.310 nan 0.000 0.457 158 A N 0.385 123.233 122.820 0.047 0.000 1.898 158 A HA -0.027 4.501 4.320 0.346 0.000 0.216 158 A C 2.365 179.919 177.584 -0.050 0.000 1.181 158 A CA 2.125 54.164 52.037 0.004 0.000 0.620 158 A CB -1.490 17.517 19.000 0.010 0.000 0.819 158 A HN 0.586 nan 8.150 nan 0.000 0.442 159 T N -0.271 114.249 114.554 -0.058 0.000 2.708 159 T HA -0.129 4.429 4.350 0.346 0.000 0.266 159 T C 1.871 176.459 174.700 -0.187 0.000 1.037 159 T CA 1.653 63.689 62.100 -0.107 0.000 1.146 159 T CB -0.436 68.379 68.868 -0.089 0.000 0.865 159 T HN 0.145 nan 8.240 nan 0.000 0.435 160 V N 1.440 121.197 119.914 -0.262 0.000 2.358 160 V HA -0.203 4.125 4.120 0.346 0.000 0.246 160 V C 2.647 178.445 176.094 -0.493 0.000 1.047 160 V CA 1.626 63.630 62.300 -0.493 0.000 1.035 160 V CB -0.676 30.604 31.823 -0.904 0.000 0.658 160 V HN 0.504 nan 8.190 nan 0.000 0.452 161 Q N -0.818 118.772 119.800 -0.351 0.000 2.096 161 Q HA -0.275 4.272 4.340 0.346 0.000 0.204 161 Q C 2.283 178.210 176.000 -0.122 0.000 0.982 161 Q CA 2.296 58.010 55.803 -0.149 0.000 0.850 161 Q CB -0.274 28.454 28.738 -0.017 0.000 0.901 161 Q HN 0.675 nan 8.270 nan 0.000 0.422 162 M N 0.445 119.975 119.600 -0.116 0.000 2.067 162 M HA -0.207 4.480 4.480 0.346 0.000 0.260 162 M C 1.897 178.134 176.300 -0.105 0.000 1.069 162 M CA 1.559 56.803 55.300 -0.092 0.000 1.117 162 M CB -0.043 32.504 32.600 -0.089 0.000 1.334 162 M HN 0.216 nan 8.290 nan 0.000 0.407 163 L N 0.315 121.450 121.223 -0.147 0.000 2.017 163 L HA -0.241 4.306 4.340 0.346 0.000 0.208 163 L C 2.440 179.248 176.870 -0.103 0.000 1.073 163 L CA 1.276 56.036 54.840 -0.133 0.000 0.745 163 L CB -0.694 41.258 42.059 -0.179 0.000 0.894 163 L HN 0.425 nan 8.230 nan 0.000 0.432 164 L N -0.650 120.489 121.223 -0.140 0.000 2.023 164 L HA -0.157 4.390 4.340 0.346 0.000 0.205 164 L C 2.139 178.971 176.870 -0.064 0.000 1.073 164 L CA 1.154 55.927 54.840 -0.111 0.000 0.745 164 L CB -0.491 41.491 42.059 -0.128 0.000 0.900 164 L HN 0.295 nan 8.230 nan 0.000 0.435 165 N N -0.957 117.706 118.700 -0.061 0.000 2.376 165 N HA -0.082 4.865 4.740 0.346 0.000 0.177 165 N C 1.025 176.521 175.510 -0.025 0.000 1.024 165 N CA 0.887 53.914 53.050 -0.038 0.000 0.893 165 N CB 0.124 38.586 38.487 -0.042 0.000 0.980 165 N HN 0.335 nan 8.380 nan 0.000 0.439 166 D N -1.467 118.915 120.400 -0.030 0.000 3.099 166 D HA 0.100 4.947 4.640 0.346 0.000 0.291 166 D C 1.434 177.731 176.300 -0.006 0.000 1.209 166 D CA 0.766 54.756 54.000 -0.017 0.000 1.032 166 D CB -0.367 40.420 40.800 -0.022 0.000 1.324 166 D HN -0.021 nan 8.370 nan 0.000 0.440 167 T N 1.219 115.763 114.554 -0.016 0.000 2.720 167 T HA -0.165 4.392 4.350 0.346 0.000 0.268 167 T C 2.121 176.849 174.700 0.047 0.000 1.037 167 T CA 1.113 63.216 62.100 0.006 0.000 1.144 167 T CB -0.579 68.267 68.868 -0.036 0.000 0.864 167 T HN 0.201 nan 8.240 nan 0.000 0.444 168 c N 2.556 121.174 118.600 0.031 0.000 2.442 168 c HA -0.017 4.760 4.570 0.346 0.000 0.279 168 c C -0.129 173.973 174.090 0.020 0.000 1.237 168 c CA 0.891 57.254 56.329 0.055 0.000 1.722 168 c CB -1.158 41.381 42.510 0.049 0.000 2.056 168 c HN 0.419 nan 8.230 nan 0.000 0.469 169 P HA -0.075 nan 4.420 nan 0.000 0.219 169 P C 1.737 179.025 177.300 -0.020 0.000 1.150 169 P CA 1.180 64.273 63.100 -0.012 0.000 0.814 169 P CB -0.365 31.336 31.700 0.002 0.000 0.787 170 L N -0.769 120.462 121.223 0.012 0.000 2.017 170 L HA -0.100 4.447 4.340 0.346 0.000 0.208 170 L C 2.438 179.327 176.870 0.031 0.000 1.073 170 L CA 1.727 56.578 54.840 0.019 0.000 0.745 170 L CB -1.696 40.388 42.059 0.042 0.000 0.894 170 L HN -0.193 nan 8.230 nan 0.000 0.432 171 F N -0.630 119.264 119.950 -0.094 0.000 2.102 171 F HA -0.182 4.553 4.527 0.347 0.000 0.298 171 F C 2.205 177.888 175.800 -0.196 0.000 1.105 171 F CA 1.952 59.887 58.000 -0.109 0.000 1.239 171 F CB -0.669 38.263 39.000 -0.113 0.000 0.991 171 F HN -0.071 nan 8.300 nan 0.000 0.474 172 V N 1.017 120.729 119.914 -0.338 0.000 2.407 172 V HA -0.289 4.038 4.120 0.346 0.000 0.248 172 V C 2.540 178.425 176.094 -0.348 0.000 1.055 172 V CA 2.096 64.104 62.300 -0.487 0.000 1.049 172 V CB -0.744 30.860 31.823 -0.366 0.000 0.662 172 V HN 0.277 nan 8.190 nan 0.000 0.455 173 R N 0.151 120.518 120.500 -0.222 0.000 2.117 173 R HA -0.160 4.387 4.340 0.346 0.000 0.243 173 R C 2.418 178.587 176.300 -0.218 0.000 1.143 173 R CA 1.617 57.613 56.100 -0.174 0.000 0.968 173 R CB -0.760 29.480 30.300 -0.100 0.000 0.863 173 R HN 0.612 nan 8.270 nan 0.000 0.444 174 G N 0.561 109.203 108.800 -0.262 0.000 2.421 174 G HA2 -0.163 4.005 3.960 0.346 0.000 0.217 174 G HA3 -0.163 4.005 3.960 0.346 0.000 0.217 174 G C 1.442 176.129 174.900 -0.355 0.000 1.143 174 G CA 0.101 45.038 45.100 -0.271 0.000 0.784 174 G HN 0.117 nan 8.290 nan 0.000 0.541 175 L N -0.066 120.857 121.223 -0.501 0.000 2.046 175 L HA 0.000 4.548 4.340 0.346 0.000 0.208 175 L C 2.857 179.470 176.870 -0.429 0.000 1.077 175 L CA 0.641 55.247 54.840 -0.389 0.000 0.747 175 L CB -0.370 41.474 42.059 -0.359 0.000 0.896 175 L HN 0.184 nan 8.230 nan 0.000 0.432 176 L N -0.395 120.582 121.223 -0.409 0.000 2.131 176 L HA -0.227 4.320 4.340 0.346 0.000 0.210 176 L C 2.585 179.224 176.870 -0.385 0.000 1.092 176 L CA 1.260 55.836 54.840 -0.440 0.000 0.759 176 L CB -0.422 41.427 42.059 -0.349 0.000 0.903 176 L HN 0.367 nan 8.230 nan 0.000 0.435 177 E N 0.401 120.418 120.200 -0.304 0.000 2.076 177 E HA -0.174 4.383 4.350 0.346 0.000 0.190 177 E C 2.216 178.646 176.600 -0.283 0.000 0.979 177 E CA 0.980 57.233 56.400 -0.245 0.000 0.807 177 E CB 0.032 29.627 29.700 -0.175 0.000 0.761 177 E HN 0.412 nan 8.360 nan 0.000 0.454 178 A N 0.391 123.029 122.820 -0.302 0.000 2.014 178 A HA 0.050 4.577 4.320 0.346 0.000 0.218 178 A C 2.057 179.351 177.584 -0.485 0.000 1.163 178 A CA 1.210 53.093 52.037 -0.257 0.000 0.652 178 A CB -0.267 18.661 19.000 -0.121 0.000 0.808 178 A HN 0.357 nan 8.150 nan 0.000 0.449 179 G N -0.918 107.317 108.800 -0.942 0.000 3.502 179 G HA2 0.158 4.325 3.960 0.346 0.000 0.267 179 G HA3 0.158 4.325 3.960 0.346 0.000 0.267 179 G C 1.072 175.340 174.900 -1.052 0.000 1.090 179 G CA 0.496 44.439 45.100 -1.928 0.000 0.795 179 G HN 0.502 nan 8.290 nan 0.000 0.535 180 K N 1.362 121.402 120.400 -0.600 0.000 2.044 180 K HA -0.189 4.339 4.320 0.346 0.000 0.210 180 K C 2.693 179.141 176.600 -0.252 0.000 1.049 180 K CA 2.031 58.101 56.287 -0.363 0.000 0.927 180 K CB -0.136 32.222 32.500 -0.236 0.000 0.713 180 K HN 0.347 nan 8.250 nan 0.000 0.443 181 S N 0.150 115.718 115.700 -0.220 0.000 2.423 181 S HA -0.135 4.543 4.470 0.346 0.000 0.231 181 S C 1.426 175.978 174.600 -0.080 0.000 1.014 181 S CA 1.405 59.537 58.200 -0.112 0.000 0.965 181 S CB -0.185 62.972 63.200 -0.073 0.000 0.785 181 S HN 0.304 nan 8.310 nan 0.000 0.495 182 D N 1.735 122.055 120.400 -0.134 0.000 2.137 182 D HA 0.117 4.964 4.640 0.346 0.000 0.202 182 D C 1.929 178.235 176.300 0.009 0.000 0.970 182 D CA 0.855 54.851 54.000 -0.007 0.000 0.837 182 D CB -0.386 40.546 40.800 0.221 0.000 0.981 182 D HN 0.386 nan 8.370 nan 0.000 0.475 183 L N 0.697 121.868 121.223 -0.085 0.000 2.201 183 L HA -0.084 4.464 4.340 0.346 0.000 0.212 183 L C 1.597 178.587 176.870 0.200 0.000 1.105 183 L CA 1.067 55.941 54.840 0.058 0.000 0.775 183 L CB -0.177 41.784 42.059 -0.164 0.000 0.913 183 L HN -0.023 nan 8.230 nan 0.000 0.440 184 E N 0.329 120.592 120.200 0.105 0.000 2.444 184 E HA 0.011 4.568 4.350 0.346 0.000 0.191 184 E C 0.245 176.946 176.600 0.169 0.000 1.041 184 E CA -0.236 56.249 56.400 0.141 0.000 0.883 184 E CB 0.248 29.984 29.700 0.060 0.000 1.024 184 E HN 0.426 nan 8.360 nan 0.000 0.470 185 K N 1.338 121.851 120.400 0.187 0.000 2.414 185 K HA 0.031 4.558 4.320 0.346 0.000 0.272 185 K C -0.017 176.764 176.600 0.302 0.000 0.993 185 K CA 0.223 56.615 56.287 0.176 0.000 0.964 185 K CB 0.670 33.216 32.500 0.076 0.000 0.925 185 K HN -0.228 nan 8.250 nan 0.000 0.487 186 Q N 2.106 122.052 119.800 0.243 0.000 2.330 186 Q HA 0.262 4.810 4.340 0.346 0.000 0.269 186 Q C -1.029 175.140 176.000 0.281 0.000 1.022 186 Q CA -0.633 55.351 55.803 0.302 0.000 0.796 186 Q CB 2.207 31.074 28.738 0.214 0.000 1.271 186 Q HN 0.646 nan 8.270 nan 0.000 0.450 187 E N 1.804 122.221 120.200 0.362 0.000 2.248 187 E HA 0.370 4.927 4.350 0.346 0.000 0.267 187 E C -0.811 175.939 176.600 0.250 0.000 0.877 187 E CA -0.668 55.890 56.400 0.264 0.000 0.759 187 E CB 2.294 32.137 29.700 0.238 0.000 1.182 187 E HN 0.282 nan 8.360 nan 0.000 0.418 188 K N 3.137 123.648 120.400 0.186 0.000 2.234 188 K HA 0.297 4.824 4.320 0.346 0.000 0.282 188 K C -2.143 174.536 176.600 0.132 0.000 1.039 188 K CA -1.607 54.773 56.287 0.156 0.000 0.928 188 K CB 0.563 33.144 32.500 0.135 0.000 1.039 188 K HN 0.212 nan 8.250 nan 0.000 0.470 189 P HA 0.028 nan 4.420 nan 0.000 0.269 189 P C -0.622 176.755 177.300 0.128 0.000 1.215 189 P CA -0.277 62.909 63.100 0.142 0.000 0.780 189 P CB 0.742 32.454 31.700 0.019 0.000 0.898 190 V N 1.065 121.085 119.914 0.176 0.000 2.769 190 V HA 0.718 5.045 4.120 0.346 0.000 0.312 190 V C 0.226 176.452 176.094 0.219 0.000 1.061 190 V CA -0.729 61.686 62.300 0.192 0.000 0.931 190 V CB 1.706 33.661 31.823 0.221 0.000 1.010 190 V HN 0.834 nan 8.190 nan 0.000 0.433 191 A N 3.376 126.312 122.820 0.193 0.000 2.413 191 A HA 1.031 5.558 4.320 0.346 0.000 0.307 191 A C -1.438 176.351 177.584 0.342 0.000 1.087 191 A CA -0.611 51.495 52.037 0.116 0.000 0.750 191 A CB 1.592 20.552 19.000 -0.067 0.000 1.296 191 A HN 1.319 nan 8.150 nan 0.000 0.423 192 W N 0.301 121.623 121.300 0.037 0.000 3.137 192 W HA 0.697 5.564 4.660 0.345 0.000 0.324 192 W C -2.237 174.399 176.519 0.194 0.000 1.253 192 W CA -0.960 56.427 57.345 0.071 0.000 1.183 192 W CB 0.754 30.238 29.460 0.039 0.000 1.424 192 W HN 0.550 nan 8.180 nan 0.000 0.566 193 L N 3.517 124.976 121.223 0.392 0.000 2.331 193 L HA 0.837 5.384 4.340 0.346 0.000 0.275 193 L C 0.353 177.540 176.870 0.529 0.000 1.022 193 L CA -0.900 54.202 54.840 0.436 0.000 0.812 193 L CB 1.719 44.066 42.059 0.479 0.000 1.257 193 L HN 0.739 nan 8.230 nan 0.000 0.435 194 S N 0.335 116.401 115.700 0.610 0.000 2.671 194 S HA 0.881 5.558 4.470 0.346 0.000 0.277 194 S C -0.769 174.146 174.600 0.524 0.000 1.165 194 S CA -0.494 58.035 58.200 0.549 0.000 0.822 194 S CB 2.067 65.578 63.200 0.518 0.000 1.150 194 S HN 0.719 nan 8.310 nan 0.000 0.479 204 R N 0.954 121.304 120.500 -0.250 0.000 2.810 204 R HA 0.454 5.001 4.340 0.346 0.000 0.266 204 R C -1.312 174.850 176.300 -0.230 0.000 1.061 204 R CA -1.056 54.845 56.100 -0.331 0.000 0.943 204 R CB 1.823 31.974 30.300 -0.248 0.000 1.237 204 R HN 0.628 nan 8.270 nan 0.000 0.459 205 Q N 1.786 121.455 119.800 -0.217 0.000 2.348 205 Q HA 0.370 4.918 4.340 0.346 0.000 0.265 205 Q C -1.124 174.720 176.000 -0.260 0.000 0.998 205 Q CA -0.601 55.086 55.803 -0.194 0.000 0.831 205 Q CB 1.300 29.976 28.738 -0.103 0.000 1.251 205 Q HN 0.528 nan 8.270 nan 0.000 0.456 206 L N 3.533 124.486 121.223 -0.449 0.000 2.350 206 L HA 0.522 5.070 4.340 0.346 0.000 0.275 206 L C -0.470 176.312 176.870 -0.148 0.000 1.099 206 L CA -0.864 53.684 54.840 -0.486 0.000 0.808 206 L CB 1.516 42.910 42.059 -1.110 0.000 1.149 206 L HN 0.375 nan 8.230 nan 0.000 0.442 207 V N 1.772 121.780 119.914 0.157 0.000 2.487 207 V HA 0.245 4.573 4.120 0.346 0.000 0.298 207 V C -0.415 175.769 176.094 0.152 0.000 1.028 207 V CA -0.648 61.711 62.300 0.099 0.000 0.860 207 V CB 1.955 33.699 31.823 -0.131 0.000 0.991 207 V HN 0.898 nan 8.190 nan 0.000 0.427 208 c N 6.350 124.961 118.600 0.018 0.000 2.281 208 c HA 0.575 5.352 4.570 0.346 0.000 0.325 208 c C 0.003 173.744 174.090 -0.582 0.000 1.282 208 c CA -0.350 55.801 56.329 -0.296 0.000 1.640 208 c CB -0.659 41.482 42.510 -0.615 0.000 2.288 208 c HN 0.926 nan 8.230 nan 0.000 0.507 209 H N 4.373 123.050 119.070 -0.655 0.000 2.467 209 H HA 0.556 5.319 4.556 0.345 0.000 0.326 209 H C -0.692 174.009 175.328 -1.047 0.000 1.094 209 H CA -0.345 55.062 56.048 -1.069 0.000 1.253 209 H CB 1.695 30.311 29.762 -1.910 0.000 1.439 209 H HN 0.485 nan 8.280 nan 0.000 0.479 210 V N 2.503 121.960 119.914 -0.763 0.000 2.525 210 V HA 0.248 4.575 4.120 0.346 0.000 0.299 210 V C -0.108 175.886 176.094 -0.166 0.000 1.034 210 V CA -0.537 61.530 62.300 -0.389 0.000 0.863 210 V CB 1.796 33.430 31.823 -0.315 0.000 0.999 210 V HN 0.755 nan 8.190 nan 0.000 0.423 211 S N 2.738 118.493 115.700 0.091 0.000 2.549 211 S HA 0.761 5.439 4.470 0.346 0.000 0.280 211 S C 0.534 175.315 174.600 0.301 0.000 1.109 211 S CA 0.565 58.916 58.200 0.252 0.000 0.905 211 S CB 1.743 65.210 63.200 0.444 0.000 1.081 211 S HN 2.055 nan 8.310 nan 0.000 0.477 212 G N 2.265 111.184 108.800 0.198 0.000 2.144 212 G HA2 -0.169 3.998 3.960 0.346 0.000 0.218 212 G HA3 -0.169 3.998 3.960 0.346 0.000 0.218 212 G C -0.166 174.831 174.900 0.160 0.000 0.988 212 G CA 0.223 45.411 45.100 0.148 0.000 0.659 212 G HN 1.227 nan 8.290 nan 0.000 0.522 213 F N -0.519 119.491 119.950 0.100 0.000 2.371 213 F HA 0.861 5.595 4.527 0.346 0.000 0.329 213 F C -0.154 175.803 175.800 0.262 0.000 1.107 213 F CA -2.401 55.578 58.000 -0.035 0.000 1.137 213 F CB 0.843 39.564 39.000 -0.465 0.000 1.214 213 F HN 0.158 nan 8.300 nan 0.000 0.536 214 Y N 2.788 123.287 120.300 0.333 0.000 2.480 214 Y HA 0.440 5.196 4.550 0.345 0.000 0.329 214 Y C -2.829 173.396 175.900 0.541 0.000 1.127 214 Y CA -2.392 55.972 58.100 0.440 0.000 1.037 214 Y CB 2.295 40.908 38.460 0.256 0.000 1.320 214 Y HN 0.515 nan 8.280 nan 0.000 0.446 215 P HA 0.144 nan 4.420 nan 0.000 0.286 215 P C -0.055 177.269 177.300 0.040 0.000 1.293 215 P CA -0.074 62.635 63.100 -0.651 0.000 0.770 215 P CB 1.249 32.732 31.700 -0.362 0.000 1.206 216 K N -0.513 119.801 120.400 -0.143 0.000 2.097 216 K HA 0.004 4.532 4.320 0.346 0.000 0.205 216 K C -1.274 175.365 176.600 0.065 0.000 1.050 216 K CA 0.821 57.002 56.287 -0.176 0.000 0.938 216 K CB -1.554 30.533 32.500 -0.689 0.000 0.718 216 K HN 0.446 nan 8.250 nan 0.000 0.442 217 P HA 0.006 nan 4.420 nan 0.000 0.268 217 P C -1.181 176.206 177.300 0.145 0.000 1.204 217 P CA 0.191 63.301 63.100 0.017 0.000 0.768 217 P CB 1.443 33.110 31.700 -0.055 0.000 0.842 218 V N 4.236 124.236 119.914 0.143 0.000 3.167 218 V HA 0.639 4.966 4.120 0.346 0.000 0.293 218 V C -2.183 173.981 176.094 0.118 0.000 1.379 218 V CA -0.676 61.665 62.300 0.069 0.000 1.019 218 V CB 2.088 33.703 31.823 -0.346 0.000 1.115 218 V HN 0.606 nan 8.190 nan 0.000 0.442 219 W N 5.095 126.315 121.300 -0.133 0.000 2.683 219 W HA 0.809 5.676 4.660 0.345 0.000 0.329 219 W C -1.719 174.688 176.519 -0.187 0.000 1.037 219 W CA -0.438 56.830 57.345 -0.129 0.000 1.232 219 W CB 1.973 31.375 29.460 -0.097 0.000 1.390 219 W HN 0.490 nan 8.180 nan 0.000 0.465 220 V N 7.934 127.474 119.914 -0.622 0.000 2.569 220 V HA 0.574 4.901 4.120 0.346 0.000 0.301 220 V C -0.756 174.762 176.094 -0.960 0.000 1.044 220 V CA -0.722 61.174 62.300 -0.674 0.000 0.874 220 V CB 1.366 32.880 31.823 -0.514 0.000 1.002 220 V HN 0.590 nan 8.190 nan 0.000 0.424 221 M N 4.786 123.780 119.600 -1.011 0.000 2.421 221 M HA 0.605 5.292 4.480 0.346 0.000 0.287 221 M C -2.016 173.955 176.300 -0.548 0.000 1.183 221 M CA -0.536 54.254 55.300 -0.850 0.000 0.916 221 M CB 2.127 33.919 32.600 -1.346 0.000 1.701 221 M HN 0.544 nan 8.290 nan 0.000 0.470 222 W N 5.507 126.619 121.300 -0.313 0.000 2.238 222 W HA 0.570 5.437 4.660 0.345 0.000 0.321 222 W C -0.462 175.974 176.519 -0.139 0.000 1.293 222 W CA -0.205 57.021 57.345 -0.199 0.000 1.204 222 W CB 0.763 30.114 29.460 -0.181 0.000 1.167 222 W HN 0.334 nan 8.180 nan 0.000 0.553 223 M N 3.248 122.946 119.600 0.163 0.000 2.518 223 M HA 0.358 5.045 4.480 0.346 0.000 0.300 223 M C -0.684 175.703 176.300 0.144 0.000 1.175 223 M CA -1.178 54.191 55.300 0.115 0.000 0.890 223 M CB 2.333 34.974 32.600 0.068 0.000 1.710 223 M HN 0.435 nan 8.290 nan 0.000 0.453 224 R N 0.794 121.362 120.500 0.113 0.000 2.310 224 R HA 0.543 5.091 4.340 0.346 0.000 0.316 224 R C 0.586 176.948 176.300 0.104 0.000 1.004 224 R CA 0.722 56.889 56.100 0.113 0.000 0.900 224 R CB 0.459 30.807 30.300 0.080 0.000 1.152 224 R HN 0.982 nan 8.270 nan 0.000 0.513 225 G N 3.461 112.338 108.800 0.128 0.000 2.556 225 G HA2 -0.350 3.817 3.960 0.346 0.000 0.283 225 G HA3 -0.350 3.817 3.960 0.346 0.000 0.283 225 G C 0.202 175.159 174.900 0.095 0.000 1.177 225 G CA 0.360 45.528 45.100 0.113 0.000 0.978 225 G HN 0.652 nan 8.290 nan 0.000 0.554 226 D N 1.435 121.880 120.400 0.076 0.000 2.349 226 D HA 0.071 4.919 4.640 0.346 0.000 0.224 226 D C 1.371 177.714 176.300 0.073 0.000 1.029 226 D CA 0.776 54.816 54.000 0.067 0.000 0.879 226 D CB 0.212 41.040 40.800 0.047 0.000 0.906 226 D HN 0.517 nan 8.370 nan 0.000 0.528 227 Q N 1.741 121.584 119.800 0.073 0.000 2.349 227 Q HA 0.082 4.629 4.340 0.346 0.000 0.254 227 Q C -0.506 175.542 176.000 0.080 0.000 0.980 227 Q CA -0.294 55.549 55.803 0.066 0.000 0.924 227 Q CB 0.604 29.372 28.738 0.050 0.000 1.209 227 Q HN 0.088 nan 8.270 nan 0.000 0.445 228 E N 3.300 123.558 120.200 0.096 0.000 2.417 228 E HA -0.038 4.519 4.350 0.346 0.000 0.261 228 E C -0.532 176.094 176.600 0.044 0.000 1.000 228 E CA 0.087 56.543 56.400 0.093 0.000 0.919 228 E CB 0.609 30.388 29.700 0.131 0.000 0.955 228 E HN 0.477 nan 8.360 nan 0.000 0.455 229 Q N 3.131 122.949 119.800 0.029 0.000 2.307 229 Q HA 0.011 4.558 4.340 0.346 0.000 0.259 229 Q C 0.787 176.754 176.000 -0.055 0.000 0.998 229 Q CA 0.005 55.802 55.803 -0.009 0.000 0.923 229 Q CB 1.045 29.779 28.738 -0.006 0.000 1.196 229 Q HN 0.515 nan 8.270 nan 0.000 0.416 230 Q N 1.568 121.332 119.800 -0.061 0.000 2.226 230 Q HA -0.089 4.459 4.340 0.346 0.000 0.204 230 Q C 1.486 177.384 176.000 -0.170 0.000 0.975 230 Q CA 1.417 57.169 55.803 -0.084 0.000 0.866 230 Q CB -0.015 28.691 28.738 -0.053 0.000 0.915 230 Q HN 0.829 nan 8.270 nan 0.000 0.440 231 G N 0.756 109.435 108.800 -0.201 0.000 2.776 231 G HA2 -0.074 4.093 3.960 0.346 0.000 0.209 231 G HA3 -0.074 4.093 3.960 0.346 0.000 0.209 231 G C 0.341 174.870 174.900 -0.618 0.000 1.145 231 G CA 0.042 44.932 45.100 -0.349 0.000 0.791 231 G HN 0.162 nan 8.290 nan 0.000 0.530 232 T N 1.367 115.689 114.554 -0.387 0.000 2.871 232 T HA 0.154 4.711 4.350 0.346 0.000 0.296 232 T C -0.583 173.859 174.700 -0.430 0.000 0.998 232 T CA 0.543 62.470 62.100 -0.289 0.000 1.162 232 T CB 0.212 69.010 68.868 -0.116 0.000 0.947 232 T HN 0.405 nan 8.240 nan 0.000 0.536 233 H N 1.570 120.611 119.070 -0.047 0.000 2.708 233 H HA 0.377 5.141 4.556 0.346 0.000 0.320 233 H C 0.243 175.526 175.328 -0.075 0.000 0.991 233 H CA -0.825 55.188 56.048 -0.058 0.000 1.243 233 H CB 0.937 30.668 29.762 -0.052 0.000 1.446 233 H HN 0.438 nan 8.280 nan 0.000 0.502 234 R N 2.734 123.241 120.500 0.012 0.000 2.442 234 R HA 0.252 4.799 4.340 0.346 0.000 0.291 234 R C 0.446 176.714 176.300 -0.053 0.000 1.069 234 R CA -0.254 55.799 56.100 -0.079 0.000 1.022 234 R CB 0.424 30.660 30.300 -0.106 0.000 0.976 234 R HN 0.799 nan 8.270 nan 0.000 0.443 235 G N 2.357 111.098 108.800 -0.098 0.000 2.553 235 G HA2 0.028 4.195 3.960 0.346 0.000 0.278 235 G HA3 0.028 4.195 3.960 0.346 0.000 0.278 235 G C -0.707 174.156 174.900 -0.062 0.000 1.349 235 G CA -0.607 44.458 45.100 -0.058 0.000 1.037 235 G HN 0.654 nan 8.290 nan 0.000 0.508 236 D N -0.679 119.728 120.400 0.013 0.000 2.339 236 D HA 0.269 5.116 4.640 0.346 0.000 0.245 236 D C -0.279 176.069 176.300 0.081 0.000 1.115 236 D CA 0.201 54.254 54.000 0.088 0.000 0.917 236 D CB 0.873 41.744 40.800 0.118 0.000 1.192 236 D HN 0.065 nan 8.370 nan 0.000 0.428 237 F N 1.010 121.001 119.950 0.068 0.000 2.467 237 F HA 0.224 4.958 4.527 0.345 0.000 0.362 237 F C 0.544 176.533 175.800 0.314 0.000 1.090 237 F CA -0.272 57.807 58.000 0.131 0.000 1.202 237 F CB 0.436 39.303 39.000 -0.222 0.000 1.113 237 F HN -0.082 nan 8.300 nan 0.000 0.541 238 L N 5.966 127.544 121.223 0.592 0.000 2.346 238 L HA 0.515 5.062 4.340 0.346 0.000 0.274 238 L C -2.391 174.758 176.870 0.464 0.000 1.007 238 L CA -2.259 52.849 54.840 0.448 0.000 0.818 238 L CB 2.173 44.368 42.059 0.226 0.000 1.284 238 L HN 0.327 nan 8.230 nan 0.000 0.424 239 P HA 0.183 nan 4.420 nan 0.000 0.285 239 P C -1.192 176.037 177.300 -0.119 0.000 1.259 239 P CA -0.550 62.405 63.100 -0.243 0.000 0.794 239 P CB 1.112 32.611 31.700 -0.336 0.000 0.940 240 N N 1.211 119.815 118.700 -0.160 0.000 2.408 240 N HA 0.215 5.163 4.740 0.346 0.000 0.260 240 N C 1.140 176.585 175.510 -0.109 0.000 1.242 240 N CA -0.373 52.630 53.050 -0.079 0.000 0.959 240 N CB 0.483 38.956 38.487 -0.024 0.000 1.201 240 N HN 0.401 nan 8.380 nan 0.000 0.511 241 A N -0.019 122.768 122.820 -0.056 0.000 2.259 241 A HA -0.032 4.496 4.320 0.346 0.000 0.208 241 A C 0.209 177.761 177.584 -0.053 0.000 1.201 241 A CA 0.349 52.357 52.037 -0.047 0.000 0.824 241 A CB -0.315 18.669 19.000 -0.025 0.000 0.838 241 A HN 0.642 nan 8.150 nan 0.000 0.485 242 D N -0.936 119.425 120.400 -0.065 0.000 2.788 242 D HA 0.147 4.994 4.640 0.346 0.000 0.289 242 D C -0.222 176.020 176.300 -0.097 0.000 1.340 242 D CA -0.311 53.652 54.000 -0.062 0.000 0.831 242 D CB -0.999 39.780 40.800 -0.035 0.000 1.103 242 D HN 0.380 nan 8.370 nan 0.000 0.476 243 E N -0.226 119.894 120.200 -0.132 0.000 2.297 243 E HA -0.195 4.363 4.350 0.346 0.000 0.228 243 E C -0.408 176.087 176.600 -0.174 0.000 1.213 243 E CA 1.043 57.335 56.400 -0.180 0.000 0.712 243 E CB -1.992 27.599 29.700 -0.182 0.000 1.202 243 E HN 0.725 nan 8.360 nan 0.000 0.376 244 T N -3.840 110.596 114.554 -0.198 0.000 2.812 244 T HA 0.679 5.237 4.350 0.346 0.000 0.294 244 T C -0.682 173.774 174.700 -0.407 0.000 1.159 244 T CA -1.002 61.023 62.100 -0.125 0.000 1.008 244 T CB 1.387 70.249 68.868 -0.010 0.000 1.289 244 T HN 0.238 nan 8.240 nan 0.000 0.514 245 W N -0.349 120.755 121.300 -0.326 0.000 2.655 245 W HA 0.721 5.587 4.660 0.344 0.000 0.358 245 W C -1.060 175.187 176.519 -0.453 0.000 1.100 245 W CA -0.993 56.074 57.345 -0.463 0.000 1.195 245 W CB 1.502 30.495 29.460 -0.779 0.000 1.403 245 W HN 0.825 nan 8.180 nan 0.000 0.589 246 Y N 2.523 122.896 120.300 0.121 0.000 2.442 246 Y HA 0.678 5.436 4.550 0.346 0.000 0.344 246 Y C -1.631 174.395 175.900 0.210 0.000 0.976 246 Y CA -1.322 56.890 58.100 0.187 0.000 1.040 246 Y CB 1.272 39.830 38.460 0.162 0.000 1.228 246 Y HN 0.367 nan 8.280 nan 0.000 0.451 247 L N 5.472 126.664 121.223 -0.052 0.000 2.472 247 L HA 0.509 5.057 4.340 0.346 0.000 0.260 247 L C -1.898 174.735 176.870 -0.394 0.000 0.963 247 L CA -0.302 54.428 54.840 -0.184 0.000 0.829 247 L CB 2.480 44.331 42.059 -0.345 0.000 1.348 247 L HN 0.738 nan 8.230 nan 0.000 0.408 248 Q N 3.365 123.002 119.800 -0.273 0.000 2.345 248 Q HA 0.898 5.445 4.340 0.346 0.000 0.268 248 Q C -1.124 174.717 176.000 -0.266 0.000 1.054 248 Q CA -0.982 54.616 55.803 -0.343 0.000 0.835 248 Q CB 2.331 30.905 28.738 -0.274 0.000 1.339 248 Q HN 0.800 nan 8.270 nan 0.000 0.447 249 A N 1.244 123.910 122.820 -0.257 0.000 2.355 249 A HA 0.766 5.293 4.320 0.346 0.000 0.317 249 A C -0.415 177.222 177.584 0.088 0.000 1.094 249 A CA -0.588 51.376 52.037 -0.122 0.000 0.764 249 A CB 1.477 20.356 19.000 -0.202 0.000 1.230 249 A HN 0.722 nan 8.150 nan 0.000 0.448 250 T N -0.695 113.911 114.554 0.086 0.000 2.932 250 T HA 0.733 5.290 4.350 0.346 0.000 0.289 250 T C -0.914 173.736 174.700 -0.082 0.000 1.039 250 T CA -0.668 61.464 62.100 0.053 0.000 1.024 250 T CB 1.406 70.273 68.868 -0.002 0.000 1.090 250 T HN 1.266 nan 8.240 nan 0.000 0.496 251 L N 1.433 122.447 121.223 -0.348 0.000 2.476 251 L HA 0.543 5.091 4.340 0.346 0.000 0.269 251 L C -1.698 174.942 176.870 -0.384 0.000 0.965 251 L CA -0.405 54.154 54.840 -0.468 0.000 0.845 251 L CB 1.992 43.503 42.059 -0.913 0.000 1.259 251 L HN 0.660 nan 8.230 nan 0.000 0.403 252 D N 3.846 124.127 120.400 -0.199 0.000 2.348 252 D HA 0.475 5.322 4.640 0.346 0.000 0.253 252 D C -0.387 175.814 176.300 -0.164 0.000 1.161 252 D CA 0.464 54.394 54.000 -0.116 0.000 0.876 252 D CB 1.603 42.402 40.800 -0.001 0.000 1.160 252 D HN 0.422 nan 8.370 nan 0.000 0.459 253 V N -0.054 119.762 119.914 -0.163 0.000 2.709 253 V HA 0.411 4.738 4.120 0.346 0.000 0.308 253 V C -0.139 175.902 176.094 -0.088 0.000 1.062 253 V CA -1.128 61.061 62.300 -0.185 0.000 0.901 253 V CB 2.020 33.650 31.823 -0.322 0.000 1.003 253 V HN 0.510 nan 8.190 nan 0.000 0.425 254 E N 4.407 124.566 120.200 -0.069 0.000 2.417 254 E HA 0.408 4.965 4.350 0.346 0.000 0.261 254 E C 0.551 177.120 176.600 -0.051 0.000 1.000 254 E CA 0.078 56.461 56.400 -0.029 0.000 0.919 254 E CB 1.274 30.952 29.700 -0.037 0.000 0.955 254 E HN 1.436 nan 8.360 nan 0.000 0.455 255 A N 3.709 126.513 122.820 -0.027 0.000 2.587 255 A HA 0.305 4.832 4.320 0.346 0.000 0.233 255 A C 1.359 178.926 177.584 -0.028 0.000 1.049 255 A CA 0.812 52.827 52.037 -0.037 0.000 0.754 255 A CB -0.486 18.504 19.000 -0.016 0.000 0.977 255 A HN 1.254 nan 8.150 nan 0.000 0.509 256 G N 1.054 109.840 108.800 -0.023 0.000 2.729 256 G HA2 -0.323 3.844 3.960 0.346 0.000 0.216 256 G HA3 -0.323 3.844 3.960 0.346 0.000 0.216 256 G C 0.786 175.675 174.900 -0.018 0.000 1.252 256 G CA 0.757 45.854 45.100 -0.006 0.000 0.751 256 G HN 1.571 nan 8.290 nan 0.000 0.527 257 E N 1.666 121.836 120.200 -0.051 0.000 2.321 257 E HA 0.284 4.841 4.350 0.346 0.000 0.189 257 E C 1.287 177.830 176.600 -0.095 0.000 1.125 257 E CA 0.745 57.111 56.400 -0.056 0.000 1.005 257 E CB -0.112 29.552 29.700 -0.060 0.000 1.140 257 E HN 0.658 nan 8.360 nan 0.000 0.457 258 E N 0.819 120.950 120.200 -0.116 0.000 2.170 258 E HA 0.098 4.655 4.350 0.346 0.000 0.191 258 E C 0.650 177.251 176.600 0.001 0.000 0.981 258 E CA 0.548 56.808 56.400 -0.234 0.000 0.830 258 E CB 0.227 29.663 29.700 -0.440 0.000 0.775 258 E HN 0.416 nan 8.360 nan 0.000 0.470 259 A N 0.520 123.407 122.820 0.111 0.000 2.546 259 A HA 0.370 4.897 4.320 0.346 0.000 0.243 259 A C 1.370 179.046 177.584 0.152 0.000 1.063 259 A CA 0.811 52.958 52.037 0.183 0.000 0.757 259 A CB -0.470 18.609 19.000 0.131 0.000 0.991 259 A HN 0.405 nan 8.150 nan 0.000 0.503 260 G N 1.104 110.027 108.800 0.206 0.000 2.217 260 G HA2 -0.206 3.961 3.960 0.346 0.000 0.246 260 G HA3 -0.206 3.961 3.960 0.346 0.000 0.246 260 G C 0.174 175.216 174.900 0.237 0.000 0.990 260 G CA 0.308 45.525 45.100 0.194 0.000 0.627 260 G HN 0.818 nan 8.290 nan 0.000 0.522 261 L N 0.934 122.308 121.223 0.252 0.000 2.395 261 L HA 0.671 5.218 4.340 0.346 0.000 0.269 261 L C 0.687 177.814 176.870 0.428 0.000 1.133 261 L CA 0.074 55.092 54.840 0.298 0.000 0.812 261 L CB 1.460 43.632 42.059 0.189 0.000 1.125 261 L HN 0.483 nan 8.230 nan 0.000 0.452 262 A N 1.732 124.756 122.820 0.339 0.000 2.539 262 A HA 0.502 5.029 4.320 0.346 0.000 0.296 262 A C -1.253 176.213 177.584 -0.196 0.000 1.073 262 A CA -0.510 51.566 52.037 0.064 0.000 0.700 262 A CB 1.633 20.459 19.000 -0.289 0.000 1.296 262 A HN 0.747 nan 8.150 nan 0.000 0.405 263 c N 1.514 119.744 118.600 -0.615 0.000 2.369 263 c HA 0.770 5.547 4.570 0.346 0.000 0.358 263 c C 0.444 174.227 174.090 -0.513 0.000 1.274 263 c CA -0.289 55.485 56.329 -0.924 0.000 1.935 263 c CB -0.331 41.491 42.510 -1.147 0.000 2.431 263 c HN 0.890 nan 8.230 nan 0.000 0.545 264 R N 4.138 124.394 120.500 -0.406 0.000 2.562 264 R HA 0.778 5.326 4.340 0.346 0.000 0.298 264 R C -1.726 174.487 176.300 -0.144 0.000 0.961 264 R CA -0.444 55.547 56.100 -0.180 0.000 0.881 264 R CB 1.518 31.836 30.300 0.030 0.000 1.159 264 R HN 0.627 nan 8.270 nan 0.000 0.450 265 V N 4.555 124.436 119.914 -0.056 0.000 2.483 265 V HA 0.378 4.706 4.120 0.346 0.000 0.297 265 V C -0.715 175.437 176.094 0.095 0.000 1.027 265 V CA -0.851 61.431 62.300 -0.031 0.000 0.855 265 V CB 1.771 33.517 31.823 -0.128 0.000 0.995 265 V HN 0.752 nan 8.190 nan 0.000 0.424 266 K N 4.286 124.815 120.400 0.215 0.000 2.206 266 K HA 0.652 5.179 4.320 0.346 0.000 0.264 266 K C -0.823 175.853 176.600 0.127 0.000 0.967 266 K CA -0.697 55.666 56.287 0.127 0.000 0.844 266 K CB 1.555 34.074 32.500 0.032 0.000 1.099 266 K HN 0.786 nan 8.250 nan 0.000 0.441 267 H N 0.598 119.660 119.070 -0.013 0.000 3.085 267 H HA 0.017 4.780 4.556 0.345 0.000 0.356 267 H C 0.357 175.697 175.328 0.018 0.000 1.178 267 H CA -0.214 55.827 56.048 -0.011 0.000 1.214 267 H CB 1.961 31.708 29.762 -0.026 0.000 1.881 267 H HN 0.680 nan 8.280 nan 0.000 0.538 268 S N 1.935 117.254 115.700 -0.635 0.000 2.419 268 S HA -0.209 4.468 4.470 0.346 0.000 0.235 268 S C 1.805 176.358 174.600 -0.079 0.000 1.019 268 S CA 1.521 59.540 58.200 -0.301 0.000 0.982 268 S CB -0.397 62.608 63.200 -0.326 0.000 0.789 268 S HN 0.570 nan 8.310 nan 0.000 0.490 269 S N 1.666 117.430 115.700 0.107 0.000 2.481 269 S HA 0.182 4.860 4.470 0.346 0.000 0.231 269 S C 1.566 176.267 174.600 0.168 0.000 0.996 269 S CA 0.443 58.785 58.200 0.238 0.000 0.942 269 S CB -0.687 62.764 63.200 0.418 0.000 0.768 269 S HN 0.556 nan 8.310 nan 0.000 0.520 270 L N 1.055 122.368 121.223 0.150 0.000 2.567 270 L HA 0.324 4.871 4.340 0.346 0.000 0.225 270 L C 1.770 178.673 176.870 0.056 0.000 1.119 270 L CA 0.219 55.121 54.840 0.103 0.000 0.871 270 L CB -0.965 41.153 42.059 0.098 0.000 1.036 270 L HN 0.619 nan 8.230 nan 0.000 0.459 271 G N 0.697 109.520 108.800 0.038 0.000 2.509 271 G HA2 -0.302 3.866 3.960 0.346 0.000 0.259 271 G HA3 -0.302 3.866 3.960 0.346 0.000 0.259 271 G C 0.599 175.498 174.900 -0.001 0.000 1.169 271 G CA -0.170 44.938 45.100 0.013 0.000 0.953 271 G HN 0.331 nan 8.290 nan 0.000 0.563 272 G N -0.176 108.621 108.800 -0.005 0.000 3.605 272 G HA2 0.471 4.639 3.960 0.346 0.000 0.277 272 G HA3 0.471 4.639 3.960 0.346 0.000 0.277 272 G C 0.484 175.381 174.900 -0.006 0.000 1.093 272 G CA 0.550 45.639 45.100 -0.018 0.000 0.821 272 G HN 0.612 nan 8.290 nan 0.000 0.532 273 Q N 1.953 121.760 119.800 0.011 0.000 2.673 273 Q HA 0.162 4.710 4.340 0.346 0.000 0.224 273 Q C -0.818 175.196 176.000 0.024 0.000 1.226 273 Q CA -0.538 55.276 55.803 0.019 0.000 1.019 273 Q CB 0.853 29.608 28.738 0.028 0.000 1.312 273 Q HN 0.222 nan 8.270 nan 0.000 0.566 274 D N 1.540 121.949 120.400 0.014 0.000 2.400 274 D HA 0.067 4.915 4.640 0.346 0.000 0.238 274 D C 0.227 176.533 176.300 0.010 0.000 1.157 274 D CA 0.263 54.274 54.000 0.018 0.000 0.889 274 D CB 0.957 41.767 40.800 0.017 0.000 1.199 274 D HN 0.354 nan 8.370 nan 0.000 0.436 275 I N 1.667 122.237 120.570 -0.001 0.000 2.416 275 I HA 0.163 4.541 4.170 0.346 0.000 0.288 275 I C 0.182 176.251 176.117 -0.079 0.000 1.051 275 I CA -0.021 61.263 61.300 -0.027 0.000 1.375 275 I CB 0.392 38.370 38.000 -0.036 0.000 1.407 275 I HN 0.041 nan 8.210 nan 0.000 0.516 276 I N 7.597 128.103 120.570 -0.106 0.000 2.447 276 I HA 0.366 4.743 4.170 0.346 0.000 0.287 276 I C -0.744 175.189 176.117 -0.306 0.000 1.023 276 I CA -0.443 60.706 61.300 -0.252 0.000 1.083 276 I CB 1.612 39.450 38.000 -0.271 0.000 1.245 276 I HN 0.337 nan 8.210 nan 0.000 0.434 277 L N 6.899 127.916 121.223 -0.344 0.000 2.316 277 L HA 0.458 5.005 4.340 0.346 0.000 0.280 277 L C -1.051 175.699 176.870 -0.199 0.000 1.006 277 L CA -0.690 54.038 54.840 -0.186 0.000 0.836 277 L CB 1.154 43.153 42.059 -0.101 0.000 1.221 277 L HN 0.458 nan 8.230 nan 0.000 0.418 278 Y N 2.002 122.344 120.300 0.070 0.000 2.316 278 Y HA 0.084 4.842 4.550 0.346 0.000 0.331 278 Y C 0.317 176.334 175.900 0.194 0.000 1.083 278 Y CA -0.145 58.038 58.100 0.138 0.000 1.206 278 Y CB 0.986 39.503 38.460 0.095 0.000 1.195 278 Y HN 0.545 nan 8.280 nan 0.000 0.497 279 W N 4.150 125.626 121.300 0.293 0.000 2.223 279 W HA 0.299 5.166 4.660 0.345 0.000 0.334 279 W C 0.515 177.149 176.519 0.191 0.000 1.334 279 W CA 0.782 58.279 57.345 0.254 0.000 1.246 279 W CB 0.698 30.313 29.460 0.258 0.000 1.184 279 W HN 0.831 nan 8.180 nan 0.000 0.563 280 G N 3.338 111.674 108.800 -0.773 0.000 2.341 280 G HA2 -0.132 4.035 3.960 0.346 0.000 0.278 280 G HA3 -0.132 4.035 3.960 0.346 0.000 0.278 280 G C -0.323 174.485 174.900 -0.153 0.000 1.111 280 G CA 0.416 45.223 45.100 -0.489 0.000 0.982 280 G HN 1.084 nan 8.290 nan 0.000 0.502 281 S N 0.000 115.605 115.700 -0.158 0.000 2.498 281 S HA 0.000 4.677 4.470 0.346 0.000 0.327 281 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 281 S CB 0.000 63.215 63.200 0.026 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517