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 1xf5_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.038 176.000 0.064 0.000 1.003 1 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 2 I N 3.116 123.720 120.570 0.057 0.000 2.710 2 I HA 0.019 4.189 4.170 -0.000 0.000 0.286 2 I C 0.261 176.417 176.117 0.065 0.000 1.181 2 I CA 1.186 62.533 61.300 0.078 0.000 1.430 2 I CB 0.630 38.597 38.000 -0.054 0.000 1.367 2 I HN 0.311 nan 8.210 nan 0.000 0.577 3 Q N 5.849 125.716 119.800 0.112 0.000 2.479 3 Q HA 0.635 4.975 4.340 -0.000 0.000 0.276 3 Q C -2.054 174.011 176.000 0.109 0.000 0.989 3 Q CA -0.951 54.904 55.803 0.087 0.000 0.864 3 Q CB 1.442 30.220 28.738 0.067 0.000 1.444 3 Q HN 0.461 nan 8.270 nan 0.000 0.388 4 L N 2.089 123.362 121.223 0.083 0.000 2.305 4 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 4 L C -0.821 176.079 176.870 0.051 0.000 1.013 4 L CA -1.305 53.577 54.840 0.069 0.000 0.819 4 L CB 1.943 44.023 42.059 0.036 0.000 1.227 4 L HN 0.517 nan 8.230 nan 0.000 0.417 5 V N 3.236 123.169 119.914 0.032 0.000 2.334 5 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 5 V C -0.014 176.091 176.094 0.019 0.000 1.016 5 V CA -0.683 61.632 62.300 0.025 0.000 0.832 5 V CB 1.219 33.050 31.823 0.013 0.000 0.999 5 V HN 0.762 nan 8.190 nan 0.000 0.439 6 Q N 2.054 121.875 119.800 0.036 0.000 2.205 6 Q HA 0.533 4.873 4.340 -0.000 0.000 0.249 6 Q C 0.252 176.282 176.000 0.049 0.000 0.948 6 Q CA -0.603 55.233 55.803 0.055 0.000 0.895 6 Q CB 1.906 30.693 28.738 0.082 0.000 1.249 6 Q HN 0.841 nan 8.270 nan 0.000 0.458 7 S N -0.030 115.709 115.700 0.066 0.000 2.585 7 S HA 0.361 4.831 4.470 -0.000 0.000 0.273 7 S C 0.583 175.207 174.600 0.040 0.000 1.339 7 S CA -0.565 57.667 58.200 0.053 0.000 1.028 7 S CB 0.695 63.939 63.200 0.073 0.000 0.906 7 S HN 0.722 nan 8.310 nan 0.000 0.528 8 G N 1.180 109.992 108.800 0.019 0.000 2.647 8 G HA2 0.403 4.363 3.960 -0.000 0.000 0.271 8 G HA3 0.403 4.363 3.960 -0.000 0.000 0.271 8 G C -2.405 172.494 174.900 -0.002 0.000 1.300 8 G CA -1.342 43.757 45.100 -0.002 0.000 0.997 8 G HN 0.676 nan 8.290 nan 0.000 0.533 9 P HA 0.151 nan 4.420 nan 0.000 0.266 9 P C -0.707 176.583 177.300 -0.016 0.000 1.195 9 P CA 0.350 63.435 63.100 -0.025 0.000 0.768 9 P CB 1.278 32.942 31.700 -0.060 0.000 0.838 10 E N 1.574 121.779 120.200 0.009 0.000 2.234 10 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 10 E C -1.374 175.244 176.600 0.031 0.000 0.877 10 E CA -0.770 55.642 56.400 0.019 0.000 0.758 10 E CB 1.212 30.932 29.700 0.034 0.000 1.170 10 E HN 0.330 nan 8.360 nan 0.000 0.415 11 L N 4.183 125.429 121.223 0.037 0.000 2.319 11 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 11 L C -1.310 175.609 176.870 0.082 0.000 1.005 11 L CA -0.577 54.306 54.840 0.072 0.000 0.828 11 L CB 0.521 42.637 42.059 0.096 0.000 1.227 11 L HN 0.340 nan 8.230 nan 0.000 0.415 12 K N 4.733 125.185 120.400 0.087 0.000 2.427 12 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 12 K C -0.985 175.659 176.600 0.074 0.000 0.931 12 K CA -0.849 55.479 56.287 0.067 0.000 0.793 12 K CB 2.679 35.206 32.500 0.044 0.000 1.211 12 K HN 0.543 nan 8.250 nan 0.000 0.426 13 K N 2.957 123.391 120.400 0.057 0.000 2.355 13 K HA 0.131 4.451 4.320 -0.000 0.000 0.270 13 K C -2.135 174.486 176.600 0.034 0.000 1.003 13 K CA -1.403 54.913 56.287 0.048 0.000 0.957 13 K CB 0.126 32.645 32.500 0.032 0.000 0.939 13 K HN 0.318 nan 8.250 nan 0.000 0.482 14 P HA -0.121 nan 4.420 nan 0.000 0.264 14 P C 0.532 177.834 177.300 0.002 0.000 1.193 14 P CA 0.815 63.927 63.100 0.021 0.000 0.763 14 P CB 0.835 32.548 31.700 0.021 0.000 0.810 15 G N 2.443 111.236 108.800 -0.011 0.000 2.313 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 15 G C 0.299 175.179 174.900 -0.034 0.000 1.023 15 G CA -0.169 44.915 45.100 -0.026 0.000 0.626 15 G HN 0.549 nan 8.290 nan 0.000 0.503 16 E N 0.346 120.533 120.200 -0.021 0.000 2.718 16 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 16 E C 0.231 176.805 176.600 -0.044 0.000 1.434 16 E CA 0.863 57.247 56.400 -0.026 0.000 1.106 16 E CB 0.359 30.054 29.700 -0.009 0.000 1.029 16 E HN 0.257 nan 8.360 nan 0.000 0.631 17 T N -0.726 113.801 114.554 -0.044 0.000 2.900 17 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 17 T C -1.664 173.008 174.700 -0.047 0.000 1.044 17 T CA -0.727 61.335 62.100 -0.063 0.000 0.995 17 T CB 1.536 70.359 68.868 -0.075 0.000 1.072 17 T HN 0.177 nan 8.240 nan 0.000 0.473 18 V N 3.726 123.606 119.914 -0.056 0.000 2.925 18 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 18 V C -1.372 174.692 176.094 -0.049 0.000 1.104 18 V CA -0.813 61.464 62.300 -0.039 0.000 0.954 18 V CB 2.106 33.914 31.823 -0.024 0.000 1.022 18 V HN 0.996 nan 8.190 nan 0.000 0.427 19 K N 6.141 126.528 120.400 -0.022 0.000 2.450 19 K HA 0.575 4.895 4.320 -0.000 0.000 0.257 19 K C -1.388 175.249 176.600 0.062 0.000 0.953 19 K CA -0.686 55.602 56.287 0.001 0.000 0.844 19 K CB 1.230 33.724 32.500 -0.011 0.000 1.103 19 K HN 0.575 nan 8.250 nan 0.000 0.429 20 I N 3.192 123.794 120.570 0.054 0.000 2.428 20 I HA 0.226 4.396 4.170 -0.000 0.000 0.296 20 I C 0.459 176.710 176.117 0.222 0.000 0.985 20 I CA -0.310 61.053 61.300 0.106 0.000 1.260 20 I CB 1.424 39.451 38.000 0.044 0.000 1.389 20 I HN 0.681 nan 8.210 nan 0.000 0.484 21 S N 4.393 120.214 115.700 0.202 0.000 2.568 21 S HA 0.605 5.075 4.470 -0.000 0.000 0.302 21 S C -0.601 174.051 174.600 0.088 0.000 1.082 21 S CA -0.727 57.504 58.200 0.052 0.000 1.009 21 S CB 2.057 65.237 63.200 -0.033 0.000 1.069 21 S HN 0.722 nan 8.310 nan 0.000 0.500 22 c N 2.717 121.306 118.600 -0.018 0.000 2.547 22 c HA 0.570 5.140 4.570 -0.000 0.000 0.327 22 c C -0.451 173.586 174.090 -0.088 0.000 1.076 22 c CA -0.572 55.748 56.329 -0.015 0.000 1.390 22 c CB -0.445 42.026 42.510 -0.065 0.000 1.918 22 c HN 1.062 nan 8.230 nan 0.000 0.438 23 K N 4.682 125.032 120.400 -0.084 0.000 2.263 23 K HA 0.630 4.950 4.320 -0.000 0.000 0.282 23 K C 0.532 177.101 176.600 -0.051 0.000 1.089 23 K CA -0.049 56.166 56.287 -0.119 0.000 0.907 23 K CB 0.855 33.293 32.500 -0.104 0.000 1.148 23 K HN 0.852 nan 8.250 nan 0.000 0.470 24 A N 2.812 125.607 122.820 -0.041 0.000 2.310 24 A HA 0.499 4.819 4.320 -0.000 0.000 0.260 24 A C -0.535 177.057 177.584 0.014 0.000 1.112 24 A CA 0.047 52.142 52.037 0.097 0.000 0.804 24 A CB 0.336 19.505 19.000 0.281 0.000 1.081 24 A HN 0.895 nan 8.150 nan 0.000 0.499 25 S N -2.191 113.569 115.700 0.099 0.000 2.697 25 S HA 0.519 4.989 4.470 -0.000 0.000 0.313 25 S C -0.044 174.664 174.600 0.179 0.000 0.954 25 S CA 0.181 58.416 58.200 0.058 0.000 0.831 25 S CB 0.414 63.633 63.200 0.033 0.000 1.030 25 S HN 2.735 nan 8.310 nan 0.000 0.466 26 G N 0.863 109.757 108.800 0.155 0.000 2.175 26 G HA2 0.158 4.118 3.960 -0.000 0.000 0.182 26 G HA3 0.158 4.118 3.960 -0.000 0.000 0.182 26 G C -0.330 174.777 174.900 0.346 0.000 1.003 26 G CA 0.587 45.817 45.100 0.216 0.000 0.666 26 G HN 2.353 nan 8.290 nan 0.000 0.506 27 Y N -2.096 118.264 120.300 0.100 0.000 2.818 27 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 27 Y C -0.035 175.961 175.900 0.160 0.000 1.283 27 Y CA -0.916 57.268 58.100 0.140 0.000 1.075 27 Y CB 0.101 38.677 38.460 0.193 0.000 1.370 27 Y HN 0.609 nan 8.280 nan 0.000 0.448 28 T N 0.230 114.843 114.554 0.099 0.000 2.848 28 T HA 0.118 4.468 4.350 -0.000 0.000 0.283 28 T C 0.600 175.222 174.700 -0.130 0.000 0.919 28 T CA -0.241 61.842 62.100 -0.029 0.000 1.071 28 T CB -0.527 68.353 68.868 0.020 0.000 0.912 28 T HN 0.667 nan 8.240 nan 0.000 0.570 29 F N 3.794 123.462 119.950 -0.469 0.000 2.204 29 F HA -0.255 4.272 4.527 -0.000 0.000 0.301 29 F C 2.144 177.906 175.800 -0.063 0.000 1.058 29 F CA 2.128 59.901 58.000 -0.379 0.000 1.313 29 F CB -0.447 38.399 39.000 -0.256 0.000 1.051 29 F HN 0.680 nan 8.300 nan 0.000 0.505 30 T N -4.703 109.797 114.554 -0.089 0.000 3.060 30 T HA 0.091 4.440 4.350 -0.000 0.000 0.249 30 T C 1.242 175.857 174.700 -0.141 0.000 1.079 30 T CA 0.634 62.656 62.100 -0.131 0.000 1.013 30 T CB -0.249 68.605 68.868 -0.024 0.000 0.975 30 T HN 0.150 nan 8.240 nan 0.000 0.518 31 D N 0.342 120.629 120.400 -0.189 0.000 2.317 31 D HA 0.214 4.854 4.640 -0.000 0.000 0.211 31 D C -0.544 175.301 176.300 -0.759 0.000 0.966 31 D CA 0.687 54.394 54.000 -0.490 0.000 0.876 31 D CB 0.065 40.456 40.800 -0.682 0.000 0.927 31 D HN 0.432 nan 8.370 nan 0.000 0.519 32 F N -0.246 119.750 119.950 0.076 0.000 2.556 32 F HA 0.313 4.840 4.527 -0.000 0.000 0.314 32 F C 0.281 176.118 175.800 0.063 0.000 1.106 32 F CA -1.675 56.362 58.000 0.062 0.000 0.911 32 F CB 1.365 40.386 39.000 0.035 0.000 1.190 32 F HN -0.351 nan 8.300 nan 0.000 0.448 33 S N 1.950 117.853 115.700 0.338 0.000 2.572 33 S HA 0.488 4.958 4.470 -0.000 0.000 0.279 33 S C -0.423 174.415 174.600 0.396 0.000 1.341 33 S CA -0.625 57.804 58.200 0.383 0.000 1.043 33 S CB 0.977 64.484 63.200 0.512 0.000 0.887 33 S HN 0.631 nan 8.310 nan 0.000 0.516 34 M N 2.950 122.737 119.600 0.312 0.000 2.205 34 M HA 0.408 4.888 4.480 -0.000 0.000 0.344 34 M C -0.780 175.656 176.300 0.227 0.000 1.085 34 M CA -0.070 55.332 55.300 0.169 0.000 1.001 34 M CB 0.985 33.563 32.600 -0.037 0.000 1.626 34 M HN 0.843 nan 8.290 nan 0.000 0.442 35 H N 2.391 121.388 119.070 -0.122 0.000 2.616 35 H HA 0.459 5.015 4.556 -0.000 0.000 0.353 35 H C -1.541 173.458 175.328 -0.548 0.000 1.170 35 H CA -0.741 55.243 56.048 -0.105 0.000 1.212 35 H CB 1.436 31.371 29.762 0.288 0.000 1.653 35 H HN 0.668 nan 8.280 nan 0.000 0.537 36 W N 0.914 122.022 121.300 -0.321 0.000 2.736 36 W HA 0.506 5.166 4.660 -0.000 0.000 0.335 36 W C -1.043 175.339 176.519 -0.228 0.000 1.059 36 W CA -0.478 56.676 57.345 -0.318 0.000 1.226 36 W CB 1.724 30.898 29.460 -0.477 0.000 1.416 36 W HN 0.158 nan 8.180 nan 0.000 0.505 37 V N 3.911 123.943 119.914 0.196 0.000 2.808 37 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 37 V C -0.360 175.960 176.094 0.377 0.000 1.099 37 V CA -1.017 61.429 62.300 0.244 0.000 0.920 37 V CB 1.679 33.659 31.823 0.262 0.000 1.014 37 V HN 0.629 nan 8.190 nan 0.000 0.425 38 N N 3.667 122.527 118.700 0.267 0.000 2.525 38 N HA 0.608 5.348 4.740 -0.000 0.000 0.288 38 N C -1.045 174.541 175.510 0.126 0.000 1.242 38 N CA -0.794 52.304 53.050 0.080 0.000 0.905 38 N CB 2.799 41.173 38.487 -0.188 0.000 1.258 38 N HN 0.755 nan 8.380 nan 0.000 0.551 39 Q N 0.319 120.114 119.800 -0.009 0.000 2.487 39 Q HA 0.485 4.825 4.340 -0.000 0.000 0.234 39 Q C -1.695 174.303 176.000 -0.004 0.000 0.828 39 Q CA -0.622 55.227 55.803 0.077 0.000 0.907 39 Q CB 1.293 30.171 28.738 0.232 0.000 1.462 39 Q HN 0.850 nan 8.270 nan 0.000 0.442 40 A N 4.588 127.415 122.820 0.013 0.000 2.406 40 A HA 0.531 4.851 4.320 -0.000 0.000 0.243 40 A C -2.289 175.315 177.584 0.034 0.000 1.082 40 A CA -0.979 51.068 52.037 0.017 0.000 0.786 40 A CB -0.205 18.820 19.000 0.042 0.000 1.029 40 A HN 0.597 nan 8.150 nan 0.000 0.495 41 P HA 0.154 nan 4.420 nan 0.000 0.260 41 P C 0.966 178.293 177.300 0.045 0.000 1.172 41 P CA 2.074 65.199 63.100 0.041 0.000 0.760 41 P CB 0.306 32.037 31.700 0.051 0.000 0.773 42 G N 1.588 110.414 108.800 0.043 0.000 2.187 42 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 42 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 42 G C 0.383 175.308 174.900 0.043 0.000 1.000 42 G CA 0.275 45.400 45.100 0.041 0.000 0.718 42 G HN 0.456 nan 8.290 nan 0.000 0.519 43 K N -0.255 120.175 120.400 0.049 0.000 2.450 43 K HA 0.715 5.035 4.320 -0.000 0.000 0.248 43 K C 1.147 177.782 176.600 0.059 0.000 1.056 43 K CA 0.001 56.320 56.287 0.053 0.000 0.974 43 K CB 0.505 33.040 32.500 0.059 0.000 1.334 43 K HN 0.258 nan 8.250 nan 0.000 0.516 44 G N -0.001 108.839 108.800 0.067 0.000 2.525 44 G HA2 0.469 4.429 3.960 -0.000 0.000 0.287 44 G HA3 0.469 4.429 3.960 -0.000 0.000 0.287 44 G C -0.523 174.438 174.900 0.102 0.000 1.350 44 G CA -0.686 44.458 45.100 0.073 0.000 1.039 44 G HN 0.278 nan 8.290 nan 0.000 0.513 45 L N 0.988 122.280 121.223 0.114 0.000 2.292 45 L HA 0.338 4.677 4.340 -0.000 0.000 0.284 45 L C -0.431 176.574 176.870 0.225 0.000 1.065 45 L CA -0.712 54.227 54.840 0.164 0.000 0.806 45 L CB 1.028 43.177 42.059 0.149 0.000 1.175 45 L HN 0.349 nan 8.230 nan 0.000 0.431 46 N N 2.464 121.325 118.700 0.268 0.000 2.407 46 N HA 0.141 4.881 4.740 -0.000 0.000 0.277 46 N C -1.248 174.495 175.510 0.389 0.000 0.995 46 N CA -0.515 52.736 53.050 0.335 0.000 0.903 46 N CB 2.061 40.758 38.487 0.349 0.000 1.218 46 N HN 0.518 nan 8.380 nan 0.000 0.487 47 W N 4.054 125.499 121.300 0.243 0.000 2.356 47 W HA 0.210 4.870 4.660 -0.000 0.000 0.311 47 W C 0.836 177.448 176.519 0.155 0.000 1.328 47 W CA -0.280 57.194 57.345 0.214 0.000 1.251 47 W CB 0.474 30.079 29.460 0.243 0.000 1.280 47 W HN 0.591 nan 8.180 nan 0.000 0.524 48 M N 4.549 123.840 119.600 -0.516 0.000 2.325 48 M HA 0.282 4.762 4.480 -0.000 0.000 0.265 48 M C 1.259 176.983 176.300 -0.960 0.000 1.094 48 M CA 1.523 56.208 55.300 -1.024 0.000 1.161 48 M CB -0.174 31.863 32.600 -0.937 0.000 1.358 48 M HN 0.604 nan 8.290 nan 0.000 0.446 49 G N -0.749 107.343 108.800 -1.180 0.000 2.404 49 G HA2 0.280 4.240 3.960 -0.000 0.000 0.253 49 G HA3 0.280 4.240 3.960 -0.000 0.000 0.253 49 G C -2.472 172.192 174.900 -0.392 0.000 1.253 49 G CA -0.472 44.042 45.100 -0.976 0.000 0.917 49 G HN 0.401 nan 8.290 nan 0.000 0.480 50 W N -1.437 119.673 121.300 -0.318 0.000 3.059 50 W HA 0.732 5.392 4.660 -0.000 0.000 0.329 50 W C -2.115 174.320 176.519 -0.141 0.000 1.246 50 W CA -0.816 56.297 57.345 -0.387 0.000 1.190 50 W CB 0.735 29.652 29.460 -0.904 0.000 1.423 50 W HN 1.170 nan 8.180 nan 0.000 0.571 51 V N 2.569 122.425 119.914 -0.096 0.000 2.735 51 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 51 V C -0.644 175.418 176.094 -0.054 0.000 1.061 51 V CA -0.800 61.375 62.300 -0.208 0.000 0.913 51 V CB 1.762 33.591 31.823 0.009 0.000 1.005 51 V HN 0.590 nan 8.190 nan 0.000 0.428 52 N N 3.125 121.711 118.700 -0.189 0.000 2.442 52 N HA 0.119 4.859 4.740 -0.000 0.000 0.265 52 N C 0.882 176.401 175.510 0.016 0.000 1.138 52 N CA 0.597 53.667 53.050 0.033 0.000 0.956 52 N CB 1.712 40.178 38.487 -0.035 0.000 1.067 52 N HN 0.919 nan 8.380 nan 0.000 0.474 53 T N -0.145 114.411 114.554 0.004 0.000 3.219 53 T HA 0.121 4.471 4.350 -0.000 0.000 0.249 53 T C 0.976 175.651 174.700 -0.042 0.000 1.099 53 T CA 0.270 62.306 62.100 -0.106 0.000 0.988 53 T CB 0.208 68.833 68.868 -0.405 0.000 0.999 53 T HN 0.609 nan 8.240 nan 0.000 0.550 54 E N 0.757 120.959 120.200 0.002 0.000 2.391 54 E HA 0.020 4.370 4.350 -0.000 0.000 0.206 54 E C 1.776 178.388 176.600 0.020 0.000 0.851 54 E CA 0.741 57.147 56.400 0.011 0.000 1.059 54 E CB 0.684 30.391 29.700 0.010 0.000 1.065 54 E HN 0.565 nan 8.360 nan 0.000 0.512 55 T N -3.540 111.024 114.554 0.018 0.000 3.040 55 T HA 0.267 4.617 4.350 -0.000 0.000 0.266 55 T C 1.416 176.116 174.700 -0.001 0.000 1.005 55 T CA 0.778 62.884 62.100 0.009 0.000 0.906 55 T CB 0.873 69.743 68.868 0.004 0.000 1.082 55 T HN 0.222 nan 8.240 nan 0.000 0.531 56 G N 1.764 110.565 108.800 0.002 0.000 2.205 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.269 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.269 56 G C -0.093 174.780 174.900 -0.046 0.000 0.977 56 G CA 0.609 45.713 45.100 0.007 0.000 0.652 56 G HN 0.925 nan 8.290 nan 0.000 0.539 57 E N 1.925 122.065 120.200 -0.099 0.000 2.351 57 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 57 E C -1.646 174.755 176.600 -0.330 0.000 1.031 57 E CA -1.342 54.956 56.400 -0.170 0.000 0.911 57 E CB 0.912 30.515 29.700 -0.161 0.000 0.986 57 E HN 0.323 nan 8.360 nan 0.000 0.446 58 P HA 0.181 nan 4.420 nan 0.000 0.281 58 P C -1.024 175.845 177.300 -0.719 0.000 1.264 58 P CA -0.507 62.288 63.100 -0.508 0.000 0.824 58 P CB 1.707 33.186 31.700 -0.368 0.000 1.092 59 T N 0.171 114.109 114.554 -1.027 0.000 3.705 59 T HA 0.486 4.836 4.350 -0.000 0.000 0.342 59 T C -1.647 172.602 174.700 -0.751 0.000 1.043 59 T CA -0.504 61.142 62.100 -0.756 0.000 1.071 59 T CB -0.293 68.241 68.868 -0.558 0.000 1.124 59 T HN 0.197 nan 8.240 nan 0.000 0.467 60 Y N 2.212 122.403 120.300 -0.182 0.000 2.568 60 Y HA 0.822 5.372 4.550 -0.000 0.000 0.327 60 Y C 0.898 176.792 175.900 -0.011 0.000 1.163 60 Y CA -1.014 56.964 58.100 -0.203 0.000 1.219 60 Y CB 1.177 39.483 38.460 -0.258 0.000 1.308 60 Y HN 0.897 nan 8.280 nan 0.000 0.503 61 A N 0.268 123.213 122.820 0.208 0.000 2.271 61 A HA 0.255 4.575 4.320 -0.000 0.000 0.288 61 A C 0.576 178.404 177.584 0.408 0.000 1.094 61 A CA -0.459 51.797 52.037 0.366 0.000 0.828 61 A CB 0.121 19.393 19.000 0.454 0.000 1.091 61 A HN 0.865 nan 8.150 nan 0.000 0.493 62 D N 0.282 120.865 120.400 0.306 0.000 2.133 62 D HA -0.137 4.502 4.640 -0.000 0.000 0.195 62 D C 0.656 177.035 176.300 0.131 0.000 0.997 62 D CA 1.753 55.871 54.000 0.197 0.000 0.840 62 D CB -0.169 40.721 40.800 0.149 0.000 0.947 62 D HN 0.573 nan 8.370 nan 0.000 0.452 63 D N -1.089 119.361 120.400 0.084 0.000 2.403 63 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 63 D C 0.576 176.469 176.300 -0.679 0.000 0.995 63 D CA 0.480 54.293 54.000 -0.312 0.000 0.928 63 D CB 0.054 40.552 40.800 -0.503 0.000 0.887 63 D HN 0.247 nan 8.370 nan 0.000 0.529 64 F N -0.865 119.140 119.950 0.091 0.000 2.203 64 F HA 0.285 4.812 4.527 -0.000 0.000 0.195 64 F C 1.642 177.463 175.800 0.035 0.000 1.352 64 F CA -0.796 57.294 58.000 0.150 0.000 1.210 64 F CB 0.001 38.985 39.000 -0.026 0.000 1.950 64 F HN -0.434 nan 8.300 nan 0.000 0.133 65 K N -0.383 120.060 120.400 0.071 0.000 4.770 65 K HA -0.248 4.072 4.320 -0.000 0.000 0.417 65 K C 1.374 177.796 176.600 -0.296 0.000 0.474 65 K CA 1.163 57.298 56.287 -0.255 0.000 1.797 65 K CB -1.923 30.573 32.500 -0.007 0.000 1.001 65 K HN 0.702 nan 8.250 nan 0.000 0.567 66 G N 0.705 109.424 108.800 -0.136 0.000 2.605 66 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 66 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 66 G C 1.098 175.822 174.900 -0.293 0.000 1.279 66 G CA 0.966 45.957 45.100 -0.182 0.000 0.831 66 G HN 0.301 nan 8.290 nan 0.000 0.560 67 R N -0.486 119.759 120.500 -0.426 0.000 2.310 67 R HA 0.237 4.577 4.340 -0.000 0.000 0.202 67 R C -0.497 175.303 176.300 -0.833 0.000 0.933 67 R CA -0.222 55.501 56.100 -0.628 0.000 1.054 67 R CB 0.057 29.928 30.300 -0.714 0.000 0.985 67 R HN 0.279 nan 8.270 nan 0.000 0.489 68 F N 0.478 120.236 119.950 -0.320 0.000 2.443 68 F HA 0.555 5.082 4.527 -0.000 0.000 0.335 68 F C 0.167 175.605 175.800 -0.603 0.000 1.104 68 F CA -1.315 56.447 58.000 -0.398 0.000 1.013 68 F CB 1.679 40.471 39.000 -0.348 0.000 1.136 68 F HN -0.189 nan 8.300 nan 0.000 0.470 69 A N 4.219 126.928 122.820 -0.186 0.000 2.411 69 A HA 0.675 4.995 4.320 -0.000 0.000 0.285 69 A C -1.197 176.473 177.584 0.143 0.000 1.129 69 A CA -0.520 51.462 52.037 -0.091 0.000 0.736 69 A CB 0.247 19.200 19.000 -0.078 0.000 1.186 69 A HN 0.699 nan 8.150 nan 0.000 0.445 70 F N 2.214 122.274 119.950 0.184 0.000 2.375 70 F HA 0.578 5.105 4.527 -0.000 0.000 0.333 70 F C 1.112 176.956 175.800 0.073 0.000 1.104 70 F CA 0.011 58.029 58.000 0.030 0.000 1.149 70 F CB 1.877 40.846 39.000 -0.052 0.000 1.190 70 F HN 0.699 nan 8.300 nan 0.000 0.533 71 S N 2.650 118.552 115.700 0.336 0.000 2.565 71 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 71 S C -1.302 173.512 174.600 0.356 0.000 1.153 71 S CA -1.075 57.288 58.200 0.272 0.000 0.835 71 S CB 1.797 65.112 63.200 0.191 0.000 1.122 71 S HN 0.536 nan 8.310 nan 0.000 0.462 72 L N 0.588 121.990 121.223 0.299 0.000 2.299 72 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 72 L C 1.030 178.098 176.870 0.330 0.000 1.012 72 L CA -0.637 54.413 54.840 0.350 0.000 0.816 72 L CB 1.620 43.859 42.059 0.301 0.000 1.355 72 L HN 0.980 nan 8.230 nan 0.000 0.457 73 E N -1.309 119.063 120.200 0.288 0.000 3.203 73 E HA 0.113 4.463 4.350 -0.000 0.000 0.200 73 E C 0.557 177.230 176.600 0.123 0.000 1.089 73 E CA 1.227 57.745 56.400 0.196 0.000 1.430 73 E CB 0.637 30.455 29.700 0.196 0.000 1.328 73 E HN 0.767 nan 8.360 nan 0.000 0.580 74 T N -0.891 113.714 114.554 0.086 0.000 13.229 74 T HA -0.351 3.999 4.350 -0.000 0.000 0.418 74 T C 1.527 176.202 174.700 -0.041 0.000 1.449 74 T CA 2.889 65.056 62.100 0.112 0.000 2.373 74 T CB -2.236 66.747 68.868 0.192 0.000 2.798 74 T HN 0.360 nan 8.240 nan 0.000 0.615 75 S N 2.556 118.252 115.700 -0.007 0.000 2.392 75 S HA -0.009 4.461 4.470 -0.000 0.000 0.232 75 S C 2.024 176.575 174.600 -0.082 0.000 1.041 75 S CA 1.900 60.084 58.200 -0.026 0.000 1.026 75 S CB -0.583 62.615 63.200 -0.003 0.000 0.845 75 S HN 1.356 nan 8.310 nan 0.000 0.465 76 A N 0.109 122.857 122.820 -0.121 0.000 2.308 76 A HA 0.601 4.921 4.320 -0.000 0.000 0.217 76 A C 0.998 178.362 177.584 -0.367 0.000 1.216 76 A CA 0.381 52.316 52.037 -0.169 0.000 0.864 76 A CB -0.413 18.532 19.000 -0.092 0.000 0.902 76 A HN 0.784 nan 8.150 nan 0.000 0.499 77 S N 0.355 115.690 115.700 -0.609 0.000 3.484 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.384 77 S C -0.102 173.673 174.600 -1.376 0.000 0.932 77 S CA 1.021 58.352 58.200 -1.449 0.000 1.293 77 S CB -1.663 61.074 63.200 -0.772 0.000 0.919 77 S HN 0.713 nan 8.310 nan 0.000 0.540 78 T N 1.524 115.439 114.554 -1.064 0.000 2.928 78 T HA 0.668 5.018 4.350 -0.000 0.000 0.296 78 T C -0.015 174.532 174.700 -0.255 0.000 1.000 78 T CA 0.029 61.797 62.100 -0.554 0.000 0.989 78 T CB 1.806 70.391 68.868 -0.471 0.000 1.005 78 T HN 0.636 nan 8.240 nan 0.000 0.442 79 A N 3.071 125.879 122.820 -0.021 0.000 2.306 79 A HA 0.812 5.132 4.320 -0.000 0.000 0.314 79 A C -1.365 176.270 177.584 0.085 0.000 1.164 79 A CA -0.430 51.750 52.037 0.239 0.000 0.822 79 A CB 0.384 19.591 19.000 0.345 0.000 1.130 79 A HN 0.778 nan 8.150 nan 0.000 0.496 80 Y N 0.846 121.363 120.300 0.363 0.000 2.524 80 Y HA 0.634 5.184 4.550 -0.000 0.000 0.344 80 Y C -0.153 175.743 175.900 -0.007 0.000 1.012 80 Y CA -0.939 57.280 58.100 0.198 0.000 1.068 80 Y CB 2.168 40.694 38.460 0.109 0.000 1.249 80 Y HN 0.577 nan 8.280 nan 0.000 0.468 81 L N 3.647 124.810 121.223 -0.099 0.000 2.476 81 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 81 L C -1.705 175.065 176.870 -0.166 0.000 0.965 81 L CA -0.403 54.188 54.840 -0.415 0.000 0.845 81 L CB 1.968 43.164 42.059 -1.438 0.000 1.259 81 L HN 0.849 nan 8.230 nan 0.000 0.403 82 Q N 4.106 123.868 119.800 -0.064 0.000 2.365 82 Q HA 0.636 4.975 4.340 -0.000 0.000 0.269 82 Q C -1.571 174.379 176.000 -0.084 0.000 1.061 82 Q CA -0.845 54.915 55.803 -0.072 0.000 0.816 82 Q CB 2.550 31.250 28.738 -0.063 0.000 1.325 82 Q HN 0.598 nan 8.270 nan 0.000 0.446 83 I N 3.258 123.753 120.570 -0.125 0.000 2.466 83 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 83 I C -0.697 175.279 176.117 -0.234 0.000 1.026 83 I CA -0.929 60.239 61.300 -0.219 0.000 1.078 83 I CB 1.312 39.236 38.000 -0.128 0.000 1.249 83 I HN 0.579 nan 8.210 nan 0.000 0.429 84 N N 2.949 121.458 118.700 -0.319 0.000 2.430 84 N HA 0.207 4.947 4.740 -0.000 0.000 0.298 84 N C 0.302 175.678 175.510 -0.224 0.000 1.130 84 N CA -0.402 52.510 53.050 -0.230 0.000 0.894 84 N CB 1.676 40.034 38.487 -0.215 0.000 1.209 84 N HN 0.581 nan 8.380 nan 0.000 0.503 85 S N 0.517 116.129 115.700 -0.148 0.000 3.550 85 S HA -0.190 4.280 4.470 -0.000 0.000 0.372 85 S C 0.057 174.591 174.600 -0.110 0.000 0.966 85 S CA -0.199 57.931 58.200 -0.117 0.000 1.229 85 S CB -1.660 61.466 63.200 -0.123 0.000 0.917 85 S HN 0.459 nan 8.310 nan 0.000 0.496 86 L N 1.609 122.780 121.223 -0.086 0.000 2.593 86 L HA 0.034 4.374 4.340 -0.000 0.000 0.287 86 L C 0.964 177.827 176.870 -0.011 0.000 1.243 86 L CA 0.893 55.708 54.840 -0.042 0.000 0.890 86 L CB 0.166 42.223 42.059 -0.005 0.000 1.134 86 L HN 0.425 nan 8.230 nan 0.000 0.502 87 K N 2.533 122.944 120.400 0.019 0.000 2.350 87 K HA 0.315 4.635 4.320 -0.000 0.000 0.241 87 K C 0.309 176.949 176.600 0.068 0.000 0.994 87 K CA -0.988 55.318 56.287 0.032 0.000 0.839 87 K CB 1.151 33.664 32.500 0.020 0.000 1.244 87 K HN 0.276 nan 8.250 nan 0.000 0.443 88 N N 1.666 120.403 118.700 0.061 0.000 2.149 88 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 88 N C 1.378 176.944 175.510 0.093 0.000 1.019 88 N CA 1.733 54.828 53.050 0.076 0.000 0.857 88 N CB -0.109 38.414 38.487 0.060 0.000 0.997 88 N HN 0.680 nan 8.380 nan 0.000 0.426 89 E N 0.165 120.417 120.200 0.087 0.000 2.333 89 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 89 E C 0.457 177.146 176.600 0.150 0.000 1.007 89 E CA 1.102 57.561 56.400 0.098 0.000 0.845 89 E CB -0.069 29.678 29.700 0.078 0.000 0.766 89 E HN 0.268 nan 8.360 nan 0.000 0.507 90 D N 0.896 121.408 120.400 0.188 0.000 2.363 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 90 D C -0.091 176.393 176.300 0.307 0.000 0.994 90 D CA 0.546 54.729 54.000 0.305 0.000 0.890 90 D CB -0.007 40.973 40.800 0.301 0.000 0.906 90 D HN 0.119 nan 8.370 nan 0.000 0.530 91 T N 1.341 116.014 114.554 0.197 0.000 2.853 91 T HA 0.438 4.788 4.350 -0.000 0.000 0.298 91 T C 0.273 175.039 174.700 0.110 0.000 0.978 91 T CA 0.081 62.280 62.100 0.166 0.000 1.152 91 T CB 1.022 69.968 68.868 0.130 0.000 0.914 91 T HN 0.197 nan 8.240 nan 0.000 0.539 92 A N 3.035 125.893 122.820 0.064 0.000 2.437 92 A HA 0.536 4.856 4.320 -0.000 0.000 0.296 92 A C -0.510 176.951 177.584 -0.205 0.000 0.974 92 A CA -0.999 50.971 52.037 -0.112 0.000 0.592 92 A CB 0.442 19.288 19.000 -0.257 0.000 1.405 92 A HN 0.559 nan 8.150 nan 0.000 0.478 93 T N 1.381 115.769 114.554 -0.277 0.000 2.767 93 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 93 T C -1.262 173.147 174.700 -0.485 0.000 0.973 93 T CA 0.459 62.366 62.100 -0.321 0.000 0.996 93 T CB -0.039 68.616 68.868 -0.355 0.000 0.927 93 T HN 0.347 nan 8.240 nan 0.000 0.456 94 Y N 2.718 122.933 120.300 -0.141 0.000 2.328 94 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 94 Y C -0.195 175.697 175.900 -0.013 0.000 1.008 94 Y CA -1.023 57.104 58.100 0.045 0.000 1.129 94 Y CB 0.745 39.296 38.460 0.152 0.000 1.185 94 Y HN 0.544 nan 8.280 nan 0.000 0.476 95 F N 2.255 122.403 119.950 0.329 0.000 2.492 95 F HA 0.621 5.148 4.527 -0.000 0.000 0.327 95 F C -0.091 175.686 175.800 -0.038 0.000 1.079 95 F CA -1.111 57.008 58.000 0.198 0.000 0.967 95 F CB 1.267 40.433 39.000 0.277 0.000 1.169 95 F HN 0.480 nan 8.300 nan 0.000 0.472 96 c N 1.128 119.633 118.600 -0.158 0.000 2.456 96 c HA 1.006 5.575 4.570 -0.000 0.000 0.325 96 c C -0.428 173.341 174.090 -0.535 0.000 1.217 96 c CA -0.870 54.962 56.329 -0.829 0.000 1.687 96 c CB 0.352 42.056 42.510 -1.344 0.000 2.270 96 c HN 1.096 nan 8.230 nan 0.000 0.499 97 A N 2.999 125.391 122.820 -0.713 0.000 2.520 97 A HA 0.776 5.096 4.320 -0.000 0.000 0.298 97 A C -0.613 176.704 177.584 -0.445 0.000 1.051 97 A CA -0.549 51.036 52.037 -0.754 0.000 0.690 97 A CB 1.116 19.083 19.000 -1.721 0.000 1.281 97 A HN 1.006 nan 8.150 nan 0.000 0.402 98 R N 1.312 121.632 120.500 -0.300 0.000 2.491 98 R HA 0.318 4.658 4.340 -0.000 0.000 0.283 98 R C -1.496 174.734 176.300 -0.117 0.000 1.072 98 R CA 0.014 56.004 56.100 -0.182 0.000 1.048 98 R CB 0.315 30.405 30.300 -0.351 0.000 0.983 98 R HN 0.649 nan 8.270 nan 0.000 0.450 99 F N 5.953 125.752 119.950 -0.251 0.000 2.388 99 F HA 0.324 4.851 4.527 -0.000 0.000 0.358 99 F C -0.561 174.964 175.800 -0.459 0.000 1.122 99 F CA -0.732 56.979 58.000 -0.480 0.000 1.056 99 F CB 0.716 39.210 39.000 -0.844 0.000 1.155 99 F HN 0.343 nan 8.300 nan 0.000 0.461 100 L N 5.609 126.138 121.223 -1.158 0.000 2.475 100 L HA 0.093 4.433 4.340 -0.000 0.000 0.253 100 L C 1.038 177.335 176.870 -0.955 0.000 1.198 100 L CA -0.927 53.323 54.840 -0.984 0.000 0.814 100 L CB 0.591 41.947 42.059 -1.172 0.000 1.134 100 L HN 0.632 nan 8.230 nan 0.000 0.478 101 L N 0.567 121.512 121.223 -0.464 0.000 2.362 101 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 101 L C 1.903 178.562 176.870 -0.353 0.000 1.134 101 L CA 1.360 56.025 54.840 -0.293 0.000 0.807 101 L CB -1.230 40.766 42.059 -0.105 0.000 0.927 101 L HN 0.607 nan 8.230 nan 0.000 0.447 102 R N 0.504 120.733 120.500 -0.452 0.000 2.404 102 R HA 0.044 4.384 4.340 -0.000 0.000 0.236 102 R C 0.027 176.139 176.300 -0.313 0.000 1.044 102 R CA -0.169 55.768 56.100 -0.271 0.000 1.133 102 R CB -0.080 30.176 30.300 -0.075 0.000 1.142 102 R HN 0.205 nan 8.270 nan 0.000 0.512 103 Q N -0.772 118.654 119.800 -0.622 0.000 2.451 103 Q HA -0.245 4.095 4.340 -0.000 0.000 0.305 103 Q C -1.229 174.446 176.000 -0.543 0.000 1.345 103 Q CA 1.359 56.812 55.803 -0.583 0.000 0.854 103 Q CB -2.324 26.334 28.738 -0.134 0.000 1.162 103 Q HN 0.632 nan 8.270 nan 0.000 0.440 104 Y N -3.739 115.918 120.300 -1.070 0.000 2.604 104 Y HA 0.678 5.228 4.550 -0.000 0.000 0.331 104 Y C -1.264 174.149 175.900 -0.812 0.000 1.158 104 Y CA -2.140 55.506 58.100 -0.757 0.000 1.056 104 Y CB 0.611 38.837 38.460 -0.390 0.000 1.330 104 Y HN -0.125 nan 8.280 nan 0.000 0.457 105 F N 3.652 123.593 119.950 -0.014 0.000 2.421 105 F HA 0.251 4.778 4.527 -0.000 0.000 0.358 105 F C 1.037 176.888 175.800 0.085 0.000 1.115 105 F CA -0.762 57.108 58.000 -0.217 0.000 1.160 105 F CB 0.879 39.581 39.000 -0.495 0.000 1.123 105 F HN 0.702 nan 8.300 nan 0.000 0.508 106 D N 1.208 121.602 120.400 -0.009 0.000 2.367 106 D HA 0.061 4.701 4.640 -0.000 0.000 0.207 106 D C -0.056 176.303 176.300 0.099 0.000 1.034 106 D CA 0.502 54.583 54.000 0.134 0.000 0.861 106 D CB 0.755 41.504 40.800 -0.084 0.000 0.943 106 D HN 0.297 nan 8.370 nan 0.000 0.515 107 V N 0.222 120.142 119.914 0.010 0.000 2.891 107 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 107 V C -2.099 173.986 176.094 -0.014 0.000 1.171 107 V CA -0.744 61.596 62.300 0.067 0.000 0.943 107 V CB 1.917 33.690 31.823 -0.082 0.000 1.037 107 V HN 0.065 nan 8.190 nan 0.000 0.427 108 W N 3.146 124.412 121.300 -0.057 0.000 2.882 108 W HA 0.844 5.504 4.660 -0.000 0.000 0.345 108 W C 0.477 176.998 176.519 0.002 0.000 1.125 108 W CA -0.426 56.883 57.345 -0.061 0.000 1.167 108 W CB 1.792 31.194 29.460 -0.098 0.000 1.431 108 W HN 0.852 nan 8.180 nan 0.000 0.543 109 G N -0.042 108.929 108.800 0.285 0.000 2.502 109 G HA2 0.495 4.455 3.960 -0.000 0.000 0.305 109 G HA3 0.495 4.455 3.960 -0.000 0.000 0.305 109 G C 0.542 175.624 174.900 0.303 0.000 1.190 109 G CA -0.236 44.987 45.100 0.205 0.000 0.933 109 G HN 0.741 nan 8.290 nan 0.000 0.503 110 A N -0.752 122.179 122.820 0.184 0.000 2.178 110 A HA 0.459 4.779 4.320 -0.000 0.000 0.218 110 A C 1.615 179.252 177.584 0.088 0.000 1.157 110 A CA 1.551 53.686 52.037 0.163 0.000 0.689 110 A CB -1.049 17.997 19.000 0.077 0.000 0.787 110 A HN 2.603 nan 8.150 nan 0.000 0.465 111 G N -2.125 106.688 108.800 0.023 0.000 2.728 111 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.686 111 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.686 111 G C -0.345 174.448 174.900 -0.178 0.000 1.337 111 G CA -0.291 44.617 45.100 -0.320 0.000 0.861 111 G HN 0.706 nan 8.290 nan 0.000 0.597 112 T N 2.053 116.556 114.554 -0.085 0.000 2.758 112 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 112 T C 0.491 175.202 174.700 0.019 0.000 0.981 112 T CA -0.017 62.093 62.100 0.017 0.000 0.965 112 T CB 1.392 70.334 68.868 0.123 0.000 0.927 112 T HN 0.733 nan 8.240 nan 0.000 0.448 113 T N 3.310 117.858 114.554 -0.009 0.000 2.747 113 T HA 0.365 4.715 4.350 -0.000 0.000 0.301 113 T C -0.096 174.639 174.700 0.059 0.000 0.952 113 T CA -0.370 61.730 62.100 0.000 0.000 0.983 113 T CB 0.469 69.315 68.868 -0.037 0.000 0.930 113 T HN 0.467 nan 8.240 nan 0.000 0.494 114 V N 5.110 125.108 119.914 0.140 0.000 2.334 114 V HA 0.509 4.629 4.120 -0.000 0.000 0.281 114 V C -0.118 176.061 176.094 0.141 0.000 1.016 114 V CA -0.304 62.084 62.300 0.147 0.000 0.832 114 V CB 1.268 33.212 31.823 0.201 0.000 0.999 114 V HN 0.842 nan 8.190 nan 0.000 0.439 115 T N 6.585 121.194 114.554 0.091 0.000 2.767 115 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 115 T C -0.199 174.581 174.700 0.134 0.000 0.963 115 T CA -0.190 61.973 62.100 0.104 0.000 1.019 115 T CB 1.308 70.205 68.868 0.048 0.000 0.923 115 T HN 0.560 nan 8.240 nan 0.000 0.468 116 V N 3.905 123.907 119.914 0.147 0.000 2.334 116 V HA 0.641 4.761 4.120 -0.000 0.000 0.267 116 V C 0.231 176.415 176.094 0.151 0.000 1.040 116 V CA -0.204 62.176 62.300 0.133 0.000 0.866 116 V CB 0.727 32.619 31.823 0.115 0.000 1.019 116 V HN 0.951 nan 8.190 nan 0.000 0.468 117 S N 2.959 118.758 115.700 0.164 0.000 2.588 117 S HA 0.420 4.890 4.470 -0.000 0.000 0.269 117 S C 0.751 175.419 174.600 0.113 0.000 1.157 117 S CA 0.155 58.453 58.200 0.163 0.000 0.824 117 S CB 2.165 65.547 63.200 0.304 0.000 1.126 117 S HN 0.796 nan 8.310 nan 0.000 0.464 118 S N 1.451 117.179 115.700 0.048 0.000 2.517 118 S HA 0.458 4.928 4.470 -0.000 0.000 0.214 118 S C 0.882 175.473 174.600 -0.015 0.000 0.991 118 S CA 0.295 58.505 58.200 0.017 0.000 0.906 118 S CB -0.288 62.907 63.200 -0.008 0.000 0.789 118 S HN 1.194 nan 8.310 nan 0.000 0.513 119 A N 2.909 125.679 122.820 -0.083 0.000 2.462 119 A HA 0.397 4.717 4.320 -0.000 0.000 0.243 119 A C 0.498 178.066 177.584 -0.026 0.000 1.076 119 A CA -0.587 51.312 52.037 -0.230 0.000 0.773 119 A CB 0.038 18.564 19.000 -0.791 0.000 1.010 119 A HN 0.668 nan 8.150 nan 0.000 0.493 120 K N 1.275 121.666 120.400 -0.014 0.000 2.202 120 K HA 0.367 4.687 4.320 -0.000 0.000 0.264 120 K C -0.480 176.273 176.600 0.255 0.000 1.010 120 K CA -0.289 56.061 56.287 0.106 0.000 0.940 120 K CB 0.363 32.898 32.500 0.058 0.000 0.983 120 K HN 0.382 nan 8.250 nan 0.000 0.475 121 T N 1.998 116.709 114.554 0.262 0.000 2.799 121 T HA 0.063 4.413 4.350 -0.000 0.000 0.296 121 T C -0.356 174.506 174.700 0.270 0.000 0.947 121 T CA 0.153 62.440 62.100 0.311 0.000 1.141 121 T CB 0.359 69.345 68.868 0.197 0.000 0.891 121 T HN 0.668 nan 8.240 nan 0.000 0.533 122 T N 5.669 120.426 114.554 0.338 0.000 2.928 122 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 122 T C -2.917 171.920 174.700 0.228 0.000 1.000 122 T CA -2.192 60.049 62.100 0.235 0.000 0.989 122 T CB 1.675 70.642 68.868 0.165 0.000 1.005 122 T HN 0.225 nan 8.240 nan 0.000 0.442 123 P HA 0.339 nan 4.420 nan 0.000 0.272 123 P C -2.708 174.593 177.300 0.002 0.000 1.223 123 P CA -1.232 61.935 63.100 0.111 0.000 0.784 123 P CB 0.138 31.911 31.700 0.122 0.000 0.923 124 P HA 0.206 nan 4.420 nan 0.000 0.281 124 P C -0.633 176.599 177.300 -0.114 0.000 1.264 124 P CA -0.451 62.611 63.100 -0.064 0.000 0.824 124 P CB 0.901 32.511 31.700 -0.150 0.000 1.092 125 S N -0.114 115.482 115.700 -0.173 0.000 2.462 125 S HA 0.399 4.869 4.470 -0.000 0.000 0.294 125 S C -0.229 174.046 174.600 -0.542 0.000 1.144 125 S CA -0.562 57.404 58.200 -0.389 0.000 1.088 125 S CB 0.728 63.623 63.200 -0.508 0.000 1.009 125 S HN 0.192 nan 8.310 nan 0.000 0.484 126 V N 4.764 124.373 119.914 -0.508 0.000 2.326 126 V HA 0.369 4.489 4.120 -0.000 0.000 0.281 126 V C -1.389 174.512 176.094 -0.322 0.000 1.015 126 V CA -0.691 61.395 62.300 -0.356 0.000 0.823 126 V CB 0.109 31.809 31.823 -0.205 0.000 1.009 126 V HN 0.764 nan 8.190 nan 0.000 0.436 127 Y N 6.395 126.705 120.300 0.017 0.000 2.330 127 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 127 Y C -1.978 173.945 175.900 0.039 0.000 1.036 127 Y CA -3.279 54.838 58.100 0.029 0.000 1.125 127 Y CB 1.345 39.826 38.460 0.034 0.000 1.194 127 Y HN 0.406 nan 8.280 nan 0.000 0.469 128 P HA 0.219 nan 4.420 nan 0.000 0.280 128 P C -0.897 176.491 177.300 0.146 0.000 1.244 128 P CA -0.145 63.050 63.100 0.157 0.000 0.784 128 P CB 1.399 33.184 31.700 0.142 0.000 0.913 129 L N 2.578 123.880 121.223 0.131 0.000 2.335 129 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 129 L C 0.619 177.505 176.870 0.027 0.000 1.037 129 L CA -0.683 54.209 54.840 0.087 0.000 0.895 129 L CB 0.996 43.111 42.059 0.093 0.000 1.266 129 L HN 0.371 nan 8.230 nan 0.000 0.439 130 A N 4.669 127.516 122.820 0.046 0.000 2.295 130 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 130 A C -2.023 175.589 177.584 0.046 0.000 1.134 130 A CA -1.191 50.863 52.037 0.029 0.000 0.827 130 A CB 0.287 19.401 19.000 0.189 0.000 1.136 130 A HN 0.448 nan 8.150 nan 0.000 0.493 131 P HA 0.149 nan 4.420 nan 0.000 0.272 131 P C 0.912 178.263 177.300 0.085 0.000 1.248 131 P CA 0.332 63.469 63.100 0.062 0.000 0.799 131 P CB 0.206 31.957 31.700 0.085 0.000 0.997 132 G N -0.037 108.800 108.800 0.062 0.000 2.781 132 G HA2 0.080 4.040 3.960 -0.000 0.000 0.157 132 G HA3 0.080 4.040 3.960 -0.000 0.000 0.157 132 G C 0.711 175.649 174.900 0.063 0.000 1.823 132 G CA 1.016 46.148 45.100 0.054 0.000 0.932 132 G HN 0.563 nan 8.290 nan 0.000 0.398 133 S N -1.918 113.811 115.700 0.049 0.000 2.221 133 S HA 0.327 4.797 4.470 -0.000 0.000 0.264 133 S C 0.630 175.251 174.600 0.034 0.000 0.971 133 S CA 0.359 58.586 58.200 0.045 0.000 1.397 133 S CB 0.593 63.815 63.200 0.036 0.000 1.050 133 S HN 0.937 nan 8.310 nan 0.000 0.507 134 A N 1.131 123.968 122.820 0.029 0.000 3.150 134 A HA 0.861 5.181 4.320 -0.000 0.000 0.328 134 A C 0.572 178.169 177.584 0.023 0.000 1.104 134 A CA 0.340 52.391 52.037 0.023 0.000 0.937 134 A CB -0.414 18.596 19.000 0.018 0.000 1.073 134 A HN 0.774 nan 8.150 nan 0.000 0.497 135 A N -0.213 122.624 122.820 0.027 0.000 2.385 135 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 135 A C 0.613 178.217 177.584 0.033 0.000 2.805 135 A CA -0.287 51.766 52.037 0.026 0.000 1.499 135 A CB -0.508 18.507 19.000 0.025 0.000 0.442 135 A HN 0.438 nan 8.150 nan 0.000 0.525 136 Q N 0.481 120.305 119.800 0.040 0.000 3.138 136 Q HA 0.164 4.504 4.340 -0.000 0.000 0.212 136 Q C 0.165 176.190 176.000 0.042 0.000 1.175 136 Q CA 1.577 57.411 55.803 0.051 0.000 1.180 136 Q CB -0.553 28.215 28.738 0.051 0.000 1.378 136 Q HN 0.742 nan 8.270 nan 0.000 0.667 137 T N 1.253 115.836 114.554 0.048 0.000 1.137 137 T HA -0.193 4.157 4.350 -0.000 0.000 0.704 137 T C -0.329 174.392 174.700 0.033 0.000 0.977 137 T CA 1.111 63.233 62.100 0.038 0.000 3.728 137 T CB -0.871 68.011 68.868 0.024 0.000 2.113 137 T HN 0.761 nan 8.240 nan 0.000 0.377 138 N N -0.101 118.621 118.700 0.037 0.000 2.825 138 N HA 0.606 5.346 4.740 -0.000 0.000 0.253 138 N C 1.052 176.579 175.510 0.028 0.000 1.426 138 N CA 0.036 53.103 53.050 0.029 0.000 0.851 138 N CB 1.294 39.799 38.487 0.028 0.000 1.470 138 N HN 0.207 nan 8.380 nan 0.000 0.517 139 S N 0.158 115.870 115.700 0.020 0.000 2.353 139 S HA 0.006 4.476 4.470 -0.000 0.000 0.222 139 S C 0.614 175.227 174.600 0.020 0.000 1.035 139 S CA 1.133 59.343 58.200 0.017 0.000 1.025 139 S CB -0.113 63.094 63.200 0.010 0.000 0.902 139 S HN 0.493 nan 8.310 nan 0.000 0.440 140 M N 0.988 120.597 119.600 0.015 0.000 2.654 140 M HA 0.613 5.093 4.480 -0.000 0.000 0.310 140 M C -0.706 175.604 176.300 0.016 0.000 1.211 140 M CA -0.642 54.663 55.300 0.009 0.000 0.947 140 M CB 1.320 33.914 32.600 -0.010 0.000 1.647 140 M HN 0.102 nan 8.290 nan 0.000 0.481 141 V N 1.120 121.037 119.914 0.004 0.000 2.623 141 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 141 V C -0.913 175.121 176.094 -0.100 0.000 1.054 141 V CA -0.196 62.103 62.300 -0.001 0.000 0.882 141 V CB 2.282 34.166 31.823 0.100 0.000 1.002 141 V HN 0.945 nan 8.190 nan 0.000 0.424 142 T N 8.243 122.727 114.554 -0.117 0.000 2.799 142 T HA 0.655 5.005 4.350 -0.000 0.000 0.286 142 T C -0.312 174.231 174.700 -0.260 0.000 0.973 142 T CA -0.134 61.859 62.100 -0.178 0.000 1.035 142 T CB 0.864 69.675 68.868 -0.095 0.000 0.932 142 T HN 0.545 nan 8.240 nan 0.000 0.469 143 L N 1.648 122.644 121.223 -0.379 0.000 2.279 143 L HA 0.952 5.292 4.340 -0.000 0.000 0.262 143 L C 0.570 177.288 176.870 -0.253 0.000 1.019 143 L CA -1.022 53.574 54.840 -0.406 0.000 0.823 143 L CB 2.209 43.882 42.059 -0.642 0.000 1.358 143 L HN 0.802 nan 8.230 nan 0.000 0.432 144 G N -0.716 108.082 108.800 -0.003 0.000 2.649 144 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 144 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 144 G C -2.268 172.895 174.900 0.438 0.000 1.426 144 G CA -0.305 44.956 45.100 0.269 0.000 0.794 144 G HN 0.567 nan 8.290 nan 0.000 0.483 145 c N -0.081 118.771 118.600 0.422 0.000 2.482 145 c HA 0.685 5.255 4.570 -0.000 0.000 0.317 145 c C -0.625 173.561 174.090 0.161 0.000 1.197 145 c CA -0.586 55.862 56.329 0.198 0.000 1.432 145 c CB 0.803 43.288 42.510 -0.041 0.000 2.062 145 c HN 0.754 nan 8.230 nan 0.000 0.471 146 L N 5.403 126.711 121.223 0.141 0.000 2.276 146 L HA 0.639 4.978 4.340 -0.000 0.000 0.286 146 L C -0.574 176.349 176.870 0.088 0.000 1.024 146 L CA 0.164 55.096 54.840 0.153 0.000 0.826 146 L CB 1.133 43.328 42.059 0.228 0.000 1.211 146 L HN 0.491 nan 8.230 nan 0.000 0.422 147 V N 5.855 125.817 119.914 0.079 0.000 2.288 147 V HA 0.376 4.496 4.120 -0.000 0.000 0.266 147 V C 0.203 176.383 176.094 0.143 0.000 1.048 147 V CA -0.559 61.760 62.300 0.032 0.000 0.842 147 V CB 0.440 32.261 31.823 -0.004 0.000 1.064 147 V HN 0.721 nan 8.190 nan 0.000 0.472 148 K N 3.239 123.689 120.400 0.084 0.000 2.221 148 K HA 0.627 4.947 4.320 -0.000 0.000 0.258 148 K C 0.635 177.309 176.600 0.124 0.000 0.944 148 K CA 0.134 56.507 56.287 0.144 0.000 0.823 148 K CB 1.530 34.155 32.500 0.207 0.000 1.113 148 K HN 0.865 nan 8.250 nan 0.000 0.431 149 G N 3.761 112.635 108.800 0.122 0.000 2.368 149 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.290 149 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.290 149 G C -0.934 174.038 174.900 0.119 0.000 1.098 149 G CA 0.726 45.873 45.100 0.080 0.000 1.073 149 G HN 0.676 nan 8.290 nan 0.000 0.511 150 Y N -1.581 118.742 120.300 0.038 0.000 2.602 150 Y HA 0.901 5.451 4.550 -0.000 0.000 0.342 150 Y C -0.695 175.334 175.900 0.215 0.000 1.029 150 Y CA -3.060 55.022 58.100 -0.031 0.000 1.080 150 Y CB 1.692 39.953 38.460 -0.332 0.000 1.284 150 Y HN 0.622 nan 8.280 nan 0.000 0.485 151 F N 3.017 123.086 119.950 0.198 0.000 2.669 151 F HA 0.577 5.104 4.527 -0.000 0.000 0.315 151 F C -3.085 172.984 175.800 0.448 0.000 1.109 151 F CA -1.709 56.460 58.000 0.282 0.000 1.028 151 F CB 2.236 41.297 39.000 0.101 0.000 1.287 151 F HN 0.481 nan 8.300 nan 0.000 0.452 152 P HA 0.292 nan 4.420 nan 0.000 0.314 152 P C -1.025 176.273 177.300 -0.003 0.000 1.306 152 P CA -0.293 62.305 63.100 -0.836 0.000 0.782 152 P CB 1.418 32.575 31.700 -0.905 0.000 1.337 153 E N 0.154 120.277 120.200 -0.127 0.000 2.392 153 E HA 0.233 4.583 4.350 -0.000 0.000 0.256 153 E C -1.756 174.840 176.600 -0.007 0.000 1.145 153 E CA -0.998 55.395 56.400 -0.011 0.000 0.929 153 E CB -0.095 29.480 29.700 -0.208 0.000 0.998 153 E HN 0.434 nan 8.360 nan 0.000 0.442 154 P HA 0.422 nan 4.420 nan 0.000 0.317 154 P C -0.936 176.373 177.300 0.016 0.000 1.301 154 P CA -0.599 62.509 63.100 0.013 0.000 0.799 154 P CB 1.366 33.047 31.700 -0.031 0.000 1.344 155 V N -0.444 119.422 119.914 -0.080 0.000 2.777 155 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 155 V C 0.016 176.031 176.094 -0.130 0.000 1.112 155 V CA -0.415 61.770 62.300 -0.191 0.000 0.917 155 V CB 1.966 33.453 31.823 -0.559 0.000 1.018 155 V HN 0.864 nan 8.190 nan 0.000 0.426 156 T N 1.928 116.414 114.554 -0.114 0.000 2.925 156 T HA 0.886 5.236 4.350 -0.000 0.000 0.285 156 T C -0.790 173.839 174.700 -0.117 0.000 1.021 156 T CA -0.752 61.294 62.100 -0.089 0.000 1.042 156 T CB 1.943 70.770 68.868 -0.068 0.000 1.037 156 T HN 0.438 nan 8.240 nan 0.000 0.481 157 V N 2.156 122.007 119.914 -0.104 0.000 2.733 157 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 157 V C 0.018 176.024 176.094 -0.146 0.000 1.084 157 V CA -0.751 61.450 62.300 -0.165 0.000 0.905 157 V CB 1.970 33.697 31.823 -0.160 0.000 1.010 157 V HN 1.387 nan 8.190 nan 0.000 0.424 158 T N -0.295 114.121 114.554 -0.230 0.000 2.896 158 T HA 0.745 5.095 4.350 -0.000 0.000 0.297 158 T C -1.569 172.966 174.700 -0.275 0.000 1.108 158 T CA -0.705 61.319 62.100 -0.127 0.000 1.004 158 T CB 1.943 70.778 68.868 -0.055 0.000 1.159 158 T HN 0.452 nan 8.240 nan 0.000 0.499 159 W N 0.873 122.156 121.300 -0.027 0.000 2.587 159 W HA 0.555 5.215 4.660 -0.000 0.000 0.324 159 W C 0.013 176.523 176.519 -0.015 0.000 1.040 159 W CA -0.299 57.031 57.345 -0.025 0.000 1.222 159 W CB 0.945 30.383 29.460 -0.037 0.000 1.381 159 W HN 0.831 nan 8.180 nan 0.000 0.483 160 N N 1.943 120.760 118.700 0.195 0.000 2.705 160 N HA -0.245 4.495 4.740 -0.000 0.000 0.255 160 N C 0.145 175.700 175.510 0.075 0.000 1.008 160 N CA 1.604 54.728 53.050 0.124 0.000 0.742 160 N CB -1.551 37.021 38.487 0.141 0.000 0.906 160 N HN 0.510 nan 8.380 nan 0.000 0.541 161 S N -2.753 112.969 115.700 0.037 0.000 3.533 161 S HA -0.144 4.326 4.470 -0.000 0.000 0.347 161 S C 1.431 176.048 174.600 0.028 0.000 1.101 161 S CA 1.754 59.964 58.200 0.016 0.000 1.009 161 S CB -1.611 61.598 63.200 0.014 0.000 0.916 161 S HN 1.636 nan 8.310 nan 0.000 0.496 162 G N -0.827 108.004 108.800 0.051 0.000 2.195 162 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.246 162 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.246 162 G C 0.940 175.871 174.900 0.053 0.000 0.984 162 G CA 0.766 45.896 45.100 0.051 0.000 0.633 162 G HN 0.783 nan 8.290 nan 0.000 0.525 163 S N -0.238 115.498 115.700 0.059 0.000 2.359 163 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 163 S C 1.215 175.844 174.600 0.048 0.000 1.035 163 S CA 0.961 59.191 58.200 0.049 0.000 1.018 163 S CB -0.117 63.116 63.200 0.055 0.000 0.876 163 S HN 0.493 nan 8.310 nan 0.000 0.448 164 L N 2.142 123.411 121.223 0.077 0.000 2.283 164 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 164 L C 0.952 177.853 176.870 0.051 0.000 1.073 164 L CA -0.364 54.504 54.840 0.046 0.000 0.822 164 L CB 1.061 43.150 42.059 0.050 0.000 1.186 164 L HN 0.263 nan 8.230 nan 0.000 0.436 165 S N -0.738 114.965 115.700 0.004 0.000 2.670 165 S HA 0.093 4.563 4.470 -0.000 0.000 0.241 165 S C 0.677 175.246 174.600 -0.051 0.000 1.077 165 S CA -0.067 58.133 58.200 -0.001 0.000 0.899 165 S CB 0.391 63.593 63.200 0.003 0.000 0.835 165 S HN 0.543 nan 8.310 nan 0.000 0.481 166 S N 0.724 116.381 115.700 -0.072 0.000 2.616 166 S HA 0.635 5.105 4.470 -0.000 0.000 0.277 166 S C 1.080 175.578 174.600 -0.171 0.000 1.234 166 S CA 0.091 58.228 58.200 -0.104 0.000 1.028 166 S CB 0.613 63.769 63.200 -0.074 0.000 0.988 166 S HN 1.667 nan 8.310 nan 0.000 0.522 167 G N 0.239 108.898 108.800 -0.234 0.000 2.176 167 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.252 167 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.252 167 G C -0.190 174.443 174.900 -0.446 0.000 1.024 167 G CA 0.109 45.016 45.100 -0.323 0.000 0.755 167 G HN 1.150 nan 8.290 nan 0.000 0.507 168 V N 1.674 121.314 119.914 -0.457 0.000 2.495 168 V HA 0.637 4.757 4.120 -0.000 0.000 0.298 168 V C -0.369 175.477 176.094 -0.413 0.000 1.031 168 V CA -1.021 61.060 62.300 -0.365 0.000 0.871 168 V CB 1.811 33.556 31.823 -0.129 0.000 0.988 168 V HN 0.370 nan 8.190 nan 0.000 0.432 169 H N 2.076 121.072 119.070 -0.123 0.000 2.727 169 H HA 0.460 5.016 4.556 -0.000 0.000 0.330 169 H C -0.520 174.609 175.328 -0.333 0.000 0.986 169 H CA -0.466 55.401 56.048 -0.301 0.000 1.251 169 H CB 2.067 31.581 29.762 -0.414 0.000 1.493 169 H HN 0.506 nan 8.280 nan 0.000 0.515 170 T N 5.229 119.672 114.554 -0.186 0.000 2.788 170 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 170 T C 0.015 174.609 174.700 -0.177 0.000 1.009 170 T CA -0.547 61.519 62.100 -0.056 0.000 0.949 170 T CB -0.153 68.740 68.868 0.042 0.000 0.946 170 T HN 0.161 nan 8.240 nan 0.000 0.453 171 F N 3.888 123.899 119.950 0.103 0.000 2.399 171 F HA 0.409 4.936 4.527 -0.000 0.000 0.342 171 F C -1.774 174.066 175.800 0.067 0.000 1.106 171 F CA -2.777 55.266 58.000 0.073 0.000 1.196 171 F CB -0.227 38.813 39.000 0.067 0.000 1.163 171 F HN 0.311 nan 8.300 nan 0.000 0.547 172 P HA 0.107 nan 4.420 nan 0.000 0.267 172 P C -0.652 176.740 177.300 0.153 0.000 1.200 172 P CA -0.103 63.076 63.100 0.132 0.000 0.772 172 P CB 0.482 32.241 31.700 0.098 0.000 0.855 173 A N 2.462 125.347 122.820 0.108 0.000 2.366 173 A HA 0.475 4.795 4.320 -0.000 0.000 0.249 173 A C -0.302 177.385 177.584 0.172 0.000 1.084 173 A CA 0.006 52.123 52.037 0.134 0.000 0.794 173 A CB 0.184 19.199 19.000 0.024 0.000 1.034 173 A HN 0.374 nan 8.150 nan 0.000 0.491 174 V N 1.968 122.025 119.914 0.239 0.000 2.925 174 V HA 0.278 4.398 4.120 -0.000 0.000 0.311 174 V C -0.567 175.647 176.094 0.201 0.000 1.104 174 V CA -0.963 61.467 62.300 0.217 0.000 0.954 174 V CB 1.808 33.703 31.823 0.120 0.000 1.022 174 V HN 0.755 nan 8.190 nan 0.000 0.427 175 L N 3.206 124.482 121.223 0.089 0.000 2.410 175 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 175 L C 0.233 177.061 176.870 -0.070 0.000 1.152 175 L CA 0.850 55.620 54.840 -0.116 0.000 0.855 175 L CB 0.417 42.375 42.059 -0.168 0.000 1.129 175 L HN 0.856 nan 8.230 nan 0.000 0.463 176 Q N 2.229 121.968 119.800 -0.102 0.000 2.771 176 Q HA 0.242 4.582 4.340 -0.000 0.000 0.247 176 Q C -0.551 175.399 176.000 -0.082 0.000 0.986 176 Q CA -0.192 55.575 55.803 -0.059 0.000 0.713 176 Q CB 0.598 29.325 28.738 -0.019 0.000 1.241 176 Q HN 0.750 nan 8.270 nan 0.000 0.488 177 S N 3.431 119.079 115.700 -0.087 0.000 3.797 177 S HA -0.136 4.334 4.470 -0.000 0.000 0.374 177 S C -0.450 174.065 174.600 -0.140 0.000 0.970 177 S CA 0.992 59.137 58.200 -0.093 0.000 1.177 177 S CB -1.259 61.903 63.200 -0.064 0.000 0.891 177 S HN 1.041 nan 8.310 nan 0.000 0.491 178 D N -1.538 118.746 120.400 -0.193 0.000 2.772 178 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 178 D C -0.358 175.743 176.300 -0.331 0.000 1.143 178 D CA 1.102 54.934 54.000 -0.280 0.000 0.700 178 D CB -0.886 39.766 40.800 -0.247 0.000 1.076 178 D HN 0.503 nan 8.370 nan 0.000 0.430 179 L N -0.100 120.946 121.223 -0.295 0.000 2.505 179 L HA 0.374 4.714 4.340 -0.000 0.000 0.259 179 L C -0.806 175.890 176.870 -0.290 0.000 0.952 179 L CA -0.946 53.759 54.840 -0.225 0.000 0.840 179 L CB 1.657 43.652 42.059 -0.106 0.000 1.358 179 L HN -0.050 nan 8.230 nan 0.000 0.409 180 Y N 1.265 121.391 120.300 -0.290 0.000 2.301 180 Y HA 0.630 5.180 4.550 -0.000 0.000 0.328 180 Y C 0.533 176.201 175.900 -0.387 0.000 1.242 180 Y CA 0.114 57.917 58.100 -0.495 0.000 1.323 180 Y CB 1.681 39.508 38.460 -1.054 0.000 1.266 180 Y HN 0.472 nan 8.280 nan 0.000 0.527 181 T N 3.989 118.592 114.554 0.082 0.000 2.933 181 T HA 0.617 4.967 4.350 -0.000 0.000 0.305 181 T C -1.622 173.217 174.700 0.233 0.000 1.092 181 T CA -0.672 61.535 62.100 0.179 0.000 1.008 181 T CB 1.329 70.268 68.868 0.119 0.000 1.102 181 T HN 0.482 nan 8.240 nan 0.000 0.469 182 L N 0.331 121.712 121.223 0.262 0.000 2.720 182 L HA 1.027 5.367 4.340 -0.000 0.000 0.261 182 L C -0.762 176.228 176.870 0.200 0.000 1.046 182 L CA -0.882 54.097 54.840 0.231 0.000 0.886 182 L CB 1.450 43.664 42.059 0.258 0.000 1.493 182 L HN 0.693 nan 8.230 nan 0.000 0.407 183 S N -0.630 115.218 115.700 0.246 0.000 2.651 183 S HA 0.937 5.407 4.470 -0.000 0.000 0.279 183 S C -0.822 174.048 174.600 0.449 0.000 1.148 183 S CA -0.231 58.127 58.200 0.263 0.000 0.837 183 S CB 1.364 64.654 63.200 0.150 0.000 1.138 183 S HN 1.354 nan 8.310 nan 0.000 0.478 184 S N 0.354 116.319 115.700 0.442 0.000 2.546 184 S HA 0.774 5.244 4.470 -0.000 0.000 0.272 184 S C -1.068 173.866 174.600 0.557 0.000 1.140 184 S CA -0.329 58.184 58.200 0.521 0.000 0.920 184 S CB 1.308 64.786 63.200 0.462 0.000 1.083 184 S HN 1.487 nan 8.310 nan 0.000 0.476 185 S N 2.217 118.161 115.700 0.407 0.000 2.600 185 S HA 0.901 5.371 4.470 -0.000 0.000 0.300 185 S C -0.968 173.484 174.600 -0.247 0.000 1.087 185 S CA -0.781 57.495 58.200 0.127 0.000 0.965 185 S CB 1.651 64.977 63.200 0.209 0.000 1.089 185 S HN 1.181 nan 8.310 nan 0.000 0.496 186 V N 1.167 120.731 119.914 -0.583 0.000 2.851 186 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 186 V C -1.204 174.579 176.094 -0.519 0.000 1.129 186 V CA -0.083 61.764 62.300 -0.755 0.000 0.932 186 V CB 2.212 33.134 31.823 -1.501 0.000 1.024 186 V HN 1.144 nan 8.190 nan 0.000 0.426 187 T N 5.974 120.312 114.554 -0.360 0.000 2.807 187 T HA 0.762 5.112 4.350 -0.000 0.000 0.279 187 T C -0.562 174.020 174.700 -0.196 0.000 0.993 187 T CA -0.230 61.726 62.100 -0.240 0.000 0.970 187 T CB 1.421 70.197 68.868 -0.153 0.000 0.950 187 T HN 1.227 nan 8.240 nan 0.000 0.441 188 V N 1.243 121.070 119.914 -0.145 0.000 3.130 188 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 188 V C -3.172 172.910 176.094 -0.019 0.000 1.158 188 V CA -3.400 58.852 62.300 -0.080 0.000 1.029 188 V CB 1.712 33.495 31.823 -0.067 0.000 1.057 188 V HN 0.480 nan 8.190 nan 0.000 0.436 189 P HA 0.127 nan 4.420 nan 0.000 0.262 189 P C 1.040 178.376 177.300 0.060 0.000 1.199 189 P CA 0.645 63.759 63.100 0.023 0.000 0.763 189 P CB 0.988 32.699 31.700 0.019 0.000 0.790 190 S N 3.114 118.852 115.700 0.063 0.000 2.441 190 S HA -0.194 4.276 4.470 -0.000 0.000 0.242 190 S C 1.737 176.389 174.600 0.087 0.000 1.018 190 S CA 2.069 60.328 58.200 0.098 0.000 0.988 190 S CB -0.707 62.537 63.200 0.072 0.000 0.778 190 S HN 0.560 nan 8.310 nan 0.000 0.498 191 S N -0.071 115.663 115.700 0.056 0.000 2.489 191 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 191 S C 1.749 176.374 174.600 0.043 0.000 0.995 191 S CA 1.040 59.261 58.200 0.035 0.000 0.934 191 S CB -0.758 62.456 63.200 0.022 0.000 0.771 191 S HN 0.743 nan 8.310 nan 0.000 0.522 192 T N -3.954 110.647 114.554 0.078 0.000 3.081 192 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 192 T C -0.257 174.545 174.700 0.171 0.000 1.100 192 T CA -0.446 61.712 62.100 0.095 0.000 1.038 192 T CB -0.363 68.558 68.868 0.089 0.000 0.962 192 T HN 0.548 nan 8.240 nan 0.000 0.516 193 W N 2.541 123.838 121.300 -0.006 0.000 2.957 193 W HA 0.516 5.176 4.660 -0.000 0.000 0.336 193 W C -2.499 174.022 176.519 0.003 0.000 1.087 193 W CA -2.397 54.948 57.345 0.000 0.000 1.235 193 W CB 2.143 31.599 29.460 -0.007 0.000 1.399 193 W HN -0.232 nan 8.180 nan 0.000 0.480 194 P HA -0.024 nan 4.420 nan 0.000 0.249 194 P C 0.931 177.988 177.300 -0.406 0.000 1.241 194 P CA 0.695 63.071 63.100 -1.207 0.000 0.781 194 P CB 0.448 31.449 31.700 -1.165 0.000 1.088 195 S N 0.215 115.784 115.700 -0.217 0.000 2.372 195 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 195 S C 0.942 175.523 174.600 -0.031 0.000 1.044 195 S CA 1.371 59.516 58.200 -0.092 0.000 1.050 195 S CB -0.390 62.785 63.200 -0.041 0.000 0.901 195 S HN 0.351 nan 8.310 nan 0.000 0.447 196 E N 1.695 121.914 120.200 0.032 0.000 2.179 196 E HA 0.310 4.660 4.350 -0.000 0.000 0.275 196 E C -0.174 176.526 176.600 0.168 0.000 0.945 196 E CA -0.385 56.067 56.400 0.086 0.000 0.792 196 E CB 1.236 30.998 29.700 0.102 0.000 1.125 196 E HN 0.352 nan 8.360 nan 0.000 0.397 197 T N -1.043 113.600 114.554 0.148 0.000 2.834 197 T HA 0.295 4.645 4.350 -0.000 0.000 0.298 197 T C 0.232 175.084 174.700 0.252 0.000 0.966 197 T CA -0.629 61.596 62.100 0.209 0.000 1.141 197 T CB 0.217 69.168 68.868 0.139 0.000 0.905 197 T HN 0.098 nan 8.240 nan 0.000 0.535 198 V N 4.645 124.767 119.914 0.346 0.000 2.394 198 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 198 V C 0.441 176.705 176.094 0.283 0.000 1.031 198 V CA -0.570 61.892 62.300 0.270 0.000 0.881 198 V CB 1.584 33.477 31.823 0.117 0.000 0.982 198 V HN 1.138 nan 8.190 nan 0.000 0.451 199 T N 3.853 118.571 114.554 0.273 0.000 2.881 199 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 199 T C -0.385 174.343 174.700 0.048 0.000 1.000 199 T CA -0.406 61.789 62.100 0.160 0.000 0.978 199 T CB 1.263 70.180 68.868 0.082 0.000 0.997 199 T HN 0.971 nan 8.240 nan 0.000 0.443 200 c N 3.756 122.183 118.600 -0.287 0.000 2.358 200 c HA 0.752 5.322 4.570 -0.000 0.000 0.342 200 c C -0.316 173.482 174.090 -0.486 0.000 1.234 200 c CA -1.026 54.773 56.329 -0.883 0.000 1.969 200 c CB -0.006 41.457 42.510 -1.744 0.000 2.346 200 c HN 0.795 nan 8.230 nan 0.000 0.525 201 N N 2.858 121.291 118.700 -0.445 0.000 2.443 201 N HA 0.471 5.210 4.740 -0.000 0.000 0.269 201 N C -0.959 174.394 175.510 -0.261 0.000 0.985 201 N CA -0.222 52.670 53.050 -0.262 0.000 0.921 201 N CB 2.032 40.419 38.487 -0.167 0.000 1.195 201 N HN 0.823 nan 8.380 nan 0.000 0.492 202 V N 0.804 120.586 119.914 -0.219 0.000 2.555 202 V HA 0.904 5.024 4.120 -0.000 0.000 0.302 202 V C -0.866 175.142 176.094 -0.143 0.000 1.038 202 V CA -0.545 61.637 62.300 -0.197 0.000 0.887 202 V CB 1.280 32.975 31.823 -0.215 0.000 0.991 202 V HN 0.754 nan 8.190 nan 0.000 0.434 203 A N 4.349 127.094 122.820 -0.126 0.000 2.393 203 A HA 0.737 5.057 4.320 -0.000 0.000 0.306 203 A C -1.277 176.272 177.584 -0.059 0.000 1.050 203 A CA -0.534 51.454 52.037 -0.082 0.000 0.724 203 A CB 1.288 20.244 19.000 -0.074 0.000 1.248 203 A HN 1.364 nan 8.150 nan 0.000 0.424 204 H N 3.665 122.643 119.070 -0.153 0.000 2.645 204 H HA 0.455 5.011 4.556 -0.000 0.000 0.257 204 H C -2.427 172.850 175.328 -0.086 0.000 1.269 204 H CA -2.177 53.775 56.048 -0.160 0.000 1.409 204 H CB 1.138 30.798 29.762 -0.169 0.000 1.434 204 H HN 0.319 nan 8.280 nan 0.000 0.505 205 P HA -0.252 nan 4.420 nan 0.000 0.218 205 P C 1.299 178.423 177.300 -0.293 0.000 1.152 205 P CA 2.292 65.266 63.100 -0.210 0.000 0.857 205 P CB 0.195 31.810 31.700 -0.141 0.000 0.787 206 A N -0.347 122.161 122.820 -0.521 0.000 1.978 206 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 206 A C 2.063 179.479 177.584 -0.280 0.000 1.170 206 A CA 2.220 54.017 52.037 -0.401 0.000 0.636 206 A CB -1.244 17.504 19.000 -0.420 0.000 0.810 206 A HN 0.372 nan 8.150 nan 0.000 0.448 207 S N -2.098 113.398 115.700 -0.340 0.000 2.593 207 S HA 0.302 4.772 4.470 -0.000 0.000 0.236 207 S C 0.466 175.044 174.600 -0.038 0.000 0.991 207 S CA 0.670 58.837 58.200 -0.054 0.000 0.963 207 S CB -0.334 62.962 63.200 0.160 0.000 0.865 207 S HN 0.767 nan 8.310 nan 0.000 0.488 208 S N 0.905 116.551 115.700 -0.090 0.000 3.521 208 S HA -0.140 4.330 4.470 -0.000 0.000 0.362 208 S C 0.165 174.750 174.600 -0.025 0.000 1.044 208 S CA 1.090 59.258 58.200 -0.053 0.000 1.091 208 S CB -2.370 60.811 63.200 -0.031 0.000 0.908 208 S HN 0.779 nan 8.310 nan 0.000 0.473 209 T N 1.854 116.400 114.554 -0.013 0.000 2.895 209 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 209 T C -0.052 174.642 174.700 -0.011 0.000 1.014 209 T CA -0.635 61.470 62.100 0.008 0.000 1.037 209 T CB 1.532 70.431 68.868 0.051 0.000 1.006 209 T HN 0.214 nan 8.240 nan 0.000 0.468 210 K N 1.579 121.964 120.400 -0.025 0.000 2.565 210 K HA 0.605 4.925 4.320 -0.000 0.000 0.249 210 K C -1.575 174.994 176.600 -0.051 0.000 0.958 210 K CA -0.789 55.471 56.287 -0.045 0.000 0.806 210 K CB 2.564 35.038 32.500 -0.043 0.000 1.194 210 K HN 0.392 nan 8.250 nan 0.000 0.434 211 V N 2.422 122.291 119.914 -0.074 0.000 2.483 211 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 211 V C -1.439 174.599 176.094 -0.093 0.000 1.027 211 V CA -0.437 61.818 62.300 -0.075 0.000 0.855 211 V CB 1.594 33.366 31.823 -0.085 0.000 0.995 211 V HN 0.696 nan 8.190 nan 0.000 0.424 212 D N 5.555 125.913 120.400 -0.071 0.000 2.485 212 D HA 0.304 4.944 4.640 -0.000 0.000 0.229 212 D C -0.492 175.777 176.300 -0.051 0.000 1.101 212 D CA -0.292 53.663 54.000 -0.075 0.000 0.906 212 D CB 1.729 42.499 40.800 -0.050 0.000 1.019 212 D HN 0.479 nan 8.370 nan 0.000 0.516 213 K N 1.732 122.090 120.400 -0.071 0.000 2.227 213 K HA 0.171 4.491 4.320 -0.000 0.000 0.280 213 K C -0.225 176.380 176.600 0.010 0.000 1.041 213 K CA -0.575 55.696 56.287 -0.026 0.000 0.905 213 K CB 1.125 33.603 32.500 -0.036 0.000 1.068 213 K HN 0.057 nan 8.250 nan 0.000 0.470 214 K N 5.212 125.648 120.400 0.060 0.000 2.183 214 K HA 0.265 4.585 4.320 -0.000 0.000 0.274 214 K C -0.507 176.191 176.600 0.163 0.000 1.009 214 K CA -0.659 55.697 56.287 0.116 0.000 0.888 214 K CB 0.645 33.212 32.500 0.112 0.000 1.078 214 K HN 0.495 nan 8.250 nan 0.000 0.459 215 I N 5.102 125.808 120.570 0.228 0.000 2.352 215 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 215 I C -0.001 176.372 176.117 0.426 0.000 1.036 215 I CA -0.409 61.049 61.300 0.263 0.000 1.336 215 I CB 0.935 39.026 38.000 0.151 0.000 1.407 215 I HN 0.358 nan 8.210 nan 0.000 0.497 216 V N 8.998 129.124 119.914 0.353 0.000 2.630 216 V HA 0.423 4.543 4.120 -0.000 0.000 0.305 216 V C -1.755 174.573 176.094 0.389 0.000 1.046 216 V CA -1.438 61.053 62.300 0.319 0.000 0.934 216 V CB 1.908 33.833 31.823 0.170 0.000 1.003 216 V HN 0.639 nan 8.190 nan 0.000 0.451 217 P HA 0.184 nan 4.420 nan 0.000 0.273 217 P C -0.056 177.333 177.300 0.147 0.000 1.250 217 P CA -0.294 62.915 63.100 0.181 0.000 0.793 217 P CB 0.431 32.011 31.700 -0.201 0.000 1.011 218 R N 0.000 120.585 120.500 0.141 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.157 56.100 0.095 0.000 0.921 218 R CB 0.000 30.330 30.300 0.050 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535