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 1t75_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDIDTLISNN ALWSKMLVEE DPGFFEKLAQ AQKPRFLWIG CSDSRVPAER DATA SEQUENCE LTGLEPGELF VHRNVANLVI HTDLNCLSVV QYAVDVLEVE HIIICGHYGC DATA SEQUENCE GGVQAAVENP ELGLINNWLL HIRDIWFKHS SLLGEMPQER RLDTLCELNV DATA SEQUENCE MEQVYNLGHS TIMQSAWKRG QKVTIHGWAY GIHDGLLRDL DVTATNRETL DATA SEQUENCE EQRYRHGISN LKLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.015 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 3 D N 0.796 121.188 120.400 -0.013 0.000 2.414 3 D HA 0.040 4.680 4.640 0.000 0.000 0.251 3 D C 1.375 177.666 176.300 -0.015 0.000 1.252 3 D CA -0.611 53.382 54.000 -0.013 0.000 0.999 3 D CB 0.719 41.513 40.800 -0.010 0.000 1.093 3 D HN 0.065 nan 8.370 nan 0.000 0.515 4 I N -0.014 120.548 120.570 -0.014 0.000 2.315 4 I HA -0.174 3.996 4.170 0.000 0.000 0.248 4 I C 1.115 177.225 176.117 -0.011 0.000 1.117 4 I CA 1.201 62.492 61.300 -0.015 0.000 1.404 4 I CB -0.784 37.207 38.000 -0.015 0.000 1.071 4 I HN 0.377 nan 8.210 nan 0.000 0.419 5 D N 0.151 120.546 120.400 -0.008 0.000 2.263 5 D HA -0.119 4.521 4.640 0.000 0.000 0.208 5 D C 2.073 178.371 176.300 -0.003 0.000 0.971 5 D CA 0.965 54.962 54.000 -0.005 0.000 0.867 5 D CB -0.046 40.752 40.800 -0.004 0.000 0.929 5 D HN 0.231 nan 8.370 nan 0.000 0.492 6 T N 0.470 115.020 114.554 -0.006 0.000 2.857 6 T HA 0.011 4.361 4.350 0.000 0.000 0.266 6 T C 2.079 176.775 174.700 -0.007 0.000 1.048 6 T CA 0.367 62.464 62.100 -0.006 0.000 1.139 6 T CB 0.008 68.871 68.868 -0.009 0.000 0.874 6 T HN 0.146 nan 8.240 nan 0.000 0.455 7 L N 0.676 121.891 121.223 -0.014 0.000 2.093 7 L HA -0.049 4.291 4.340 0.000 0.000 0.208 7 L C 2.464 179.330 176.870 -0.007 0.000 1.085 7 L CA 0.957 55.785 54.840 -0.021 0.000 0.755 7 L CB -0.685 41.356 42.059 -0.030 0.000 0.904 7 L HN 0.257 nan 8.230 nan 0.000 0.435 8 I N 0.427 120.996 120.570 -0.000 0.000 2.226 8 I HA -0.241 3.929 4.170 0.000 0.000 0.245 8 I C 2.826 178.957 176.117 0.023 0.000 1.100 8 I CA 1.950 63.256 61.300 0.011 0.000 1.374 8 I CB -1.014 36.990 38.000 0.007 0.000 1.057 8 I HN 0.370 nan 8.210 nan 0.000 0.413 9 S N 0.666 116.377 115.700 0.018 0.000 2.461 9 S HA -0.051 4.419 4.470 0.000 0.000 0.228 9 S C 1.640 176.263 174.600 0.039 0.000 1.005 9 S CA 0.565 58.780 58.200 0.024 0.000 0.942 9 S CB -0.331 62.878 63.200 0.015 0.000 0.776 9 S HN 0.398 nan 8.310 nan 0.000 0.514 10 N N 2.755 121.476 118.700 0.035 0.000 2.109 10 N HA -0.054 4.686 4.740 0.000 0.000 0.188 10 N C 1.693 177.268 175.510 0.109 0.000 1.034 10 N CA 1.421 54.501 53.050 0.049 0.000 0.846 10 N CB -0.996 37.496 38.487 0.007 0.000 1.010 10 N HN 0.588 nan 8.380 nan 0.000 0.425 11 N N 1.233 119.988 118.700 0.092 0.000 2.091 11 N HA -0.168 4.572 4.740 0.000 0.000 0.193 11 N C 1.509 177.167 175.510 0.248 0.000 1.021 11 N CA 1.900 55.060 53.050 0.183 0.000 0.862 11 N CB -0.232 38.318 38.487 0.106 0.000 1.018 11 N HN 0.243 nan 8.380 nan 0.000 0.429 12 A N -0.211 122.688 122.820 0.133 0.000 1.898 12 A HA -0.040 4.280 4.320 0.000 0.000 0.216 12 A C 2.107 179.739 177.584 0.079 0.000 1.181 12 A CA 1.075 53.165 52.037 0.089 0.000 0.620 12 A CB -0.780 18.248 19.000 0.047 0.000 0.819 12 A HN 0.377 nan 8.150 nan 0.000 0.442 13 L N -1.680 119.599 121.223 0.093 0.000 2.056 13 L HA -0.052 4.288 4.340 0.000 0.000 0.207 13 L C 2.119 179.050 176.870 0.102 0.000 1.078 13 L CA 1.877 56.762 54.840 0.075 0.000 0.749 13 L CB -1.026 41.075 42.059 0.070 0.000 0.901 13 L HN 0.712 nan 8.230 nan 0.000 0.433 14 W N -0.713 120.570 121.300 -0.028 0.000 2.388 14 W HA -0.182 4.478 4.660 -0.000 0.000 0.294 14 W C 2.766 179.254 176.519 -0.050 0.000 1.212 14 W CA 1.863 59.181 57.345 -0.046 0.000 1.271 14 W CB -0.409 29.024 29.460 -0.045 0.000 1.126 14 W HN 0.227 nan 8.180 nan 0.000 0.535 15 S N 0.373 116.001 115.700 -0.120 0.000 2.357 15 S HA -0.209 4.261 4.470 0.000 0.000 0.221 15 S C 2.071 176.534 174.600 -0.228 0.000 1.031 15 S CA 1.637 59.630 58.200 -0.345 0.000 0.982 15 S CB -0.720 62.448 63.200 -0.054 0.000 0.853 15 S HN 0.349 nan 8.310 nan 0.000 0.458 16 K N 0.085 120.419 120.400 -0.111 0.000 2.211 16 K HA -0.055 4.265 4.320 0.000 0.000 0.204 16 K C 2.276 178.815 176.600 -0.102 0.000 1.047 16 K CA 1.356 57.594 56.287 -0.083 0.000 0.935 16 K CB -0.214 32.262 32.500 -0.040 0.000 0.728 16 K HN 0.439 nan 8.250 nan 0.000 0.452 17 M N 0.464 119.980 119.600 -0.140 0.000 2.236 17 M HA -0.064 4.416 4.480 0.000 0.000 0.266 17 M C 1.625 177.800 176.300 -0.209 0.000 1.070 17 M CA 1.217 56.432 55.300 -0.143 0.000 1.137 17 M CB 0.053 32.582 32.600 -0.117 0.000 1.378 17 M HN 0.201 nan 8.290 nan 0.000 0.426 18 L N -0.514 120.491 121.223 -0.362 0.000 2.291 18 L HA -0.112 4.228 4.340 0.000 0.000 0.214 18 L C 2.223 178.990 176.870 -0.172 0.000 1.120 18 L CA 0.258 54.844 54.840 -0.423 0.000 0.799 18 L CB -0.367 41.125 42.059 -0.945 0.000 0.925 18 L HN 0.093 nan 8.230 nan 0.000 0.446 19 V N 0.536 120.417 119.914 -0.055 0.000 2.548 19 V HA -0.228 3.892 4.120 0.000 0.000 0.249 19 V C 2.321 178.411 176.094 -0.007 0.000 1.055 19 V CA 2.089 64.411 62.300 0.037 0.000 1.065 19 V CB -0.180 31.632 31.823 -0.018 0.000 0.681 19 V HN 0.636 nan 8.190 nan 0.000 0.462 20 E N -0.786 119.387 120.200 -0.046 0.000 2.372 20 E HA -0.025 4.325 4.350 0.000 0.000 0.201 20 E C 1.852 178.427 176.600 -0.041 0.000 0.938 20 E CA 0.443 56.822 56.400 -0.035 0.000 0.944 20 E CB -0.003 29.676 29.700 -0.035 0.000 0.937 20 E HN 0.562 nan 8.360 nan 0.000 0.495 21 E N -0.163 119.997 120.200 -0.067 0.000 2.431 21 E HA 0.002 4.352 4.350 0.000 0.000 0.200 21 E C -0.291 176.268 176.600 -0.069 0.000 0.995 21 E CA 0.332 56.693 56.400 -0.065 0.000 0.915 21 E CB 0.647 30.301 29.700 -0.077 0.000 0.930 21 E HN 0.094 nan 8.360 nan 0.000 0.496 22 D N -0.617 119.728 120.400 -0.092 0.000 3.060 22 D HA 0.119 4.759 4.640 0.000 0.000 0.326 22 D C -2.206 174.055 176.300 -0.066 0.000 1.253 22 D CA -1.641 52.311 54.000 -0.081 0.000 0.737 22 D CB 0.533 41.266 40.800 -0.112 0.000 1.260 22 D HN -0.178 nan 8.370 nan 0.000 0.542 23 P HA -0.103 nan 4.420 nan 0.000 0.222 23 P C 1.459 178.795 177.300 0.059 0.000 1.139 23 P CA 1.225 64.351 63.100 0.043 0.000 0.790 23 P CB 0.140 31.869 31.700 0.048 0.000 0.757 24 G N -0.249 108.561 108.800 0.016 0.000 2.721 24 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 24 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 24 G C 1.300 176.220 174.900 0.033 0.000 1.265 24 G CA 0.960 46.073 45.100 0.021 0.000 0.796 24 G HN 0.215 nan 8.290 nan 0.000 0.620 25 F N 0.918 120.727 119.950 -0.235 0.000 2.104 25 F HA -0.325 4.202 4.527 0.000 0.000 0.289 25 F C 2.451 178.107 175.800 -0.240 0.000 1.115 25 F CA 2.685 60.469 58.000 -0.360 0.000 1.273 25 F CB -0.508 38.021 39.000 -0.784 0.000 0.933 25 F HN 0.163 nan 8.300 nan 0.000 0.517 26 F N -0.044 120.167 119.950 0.434 0.000 2.502 26 F HA -0.053 4.474 4.527 0.000 0.000 0.298 26 F C 2.093 177.953 175.800 0.099 0.000 1.111 26 F CA 0.719 58.886 58.000 0.278 0.000 1.445 26 F CB -0.372 38.763 39.000 0.225 0.000 1.081 26 F HN 0.107 nan 8.300 nan 0.000 0.558 27 E N 0.598 120.930 120.200 0.219 0.000 2.076 27 E HA -0.120 4.230 4.350 0.000 0.000 0.190 27 E C 1.923 178.553 176.600 0.050 0.000 0.979 27 E CA 0.624 57.092 56.400 0.114 0.000 0.807 27 E CB -0.091 29.658 29.700 0.082 0.000 0.761 27 E HN 0.275 nan 8.360 nan 0.000 0.454 28 K N 0.590 120.985 120.400 -0.008 0.000 2.113 28 K HA -0.154 4.166 4.320 0.000 0.000 0.208 28 K C 2.038 178.604 176.600 -0.057 0.000 1.047 28 K CA 1.004 57.257 56.287 -0.057 0.000 0.928 28 K CB -0.099 32.321 32.500 -0.133 0.000 0.716 28 K HN 0.101 nan 8.250 nan 0.000 0.446 29 L N -0.158 121.025 121.223 -0.067 0.000 2.109 29 L HA -0.120 4.220 4.340 0.000 0.000 0.207 29 L C 2.351 179.249 176.870 0.047 0.000 1.086 29 L CA 0.942 55.771 54.840 -0.019 0.000 0.760 29 L CB -0.295 41.770 42.059 0.010 0.000 0.910 29 L HN 0.177 nan 8.230 nan 0.000 0.437 30 A N -1.133 121.733 122.820 0.077 0.000 2.067 30 A HA -0.186 4.134 4.320 0.000 0.000 0.219 30 A C 2.142 179.754 177.584 0.047 0.000 1.158 30 A CA 0.935 53.015 52.037 0.072 0.000 0.661 30 A CB -0.327 18.723 19.000 0.084 0.000 0.801 30 A HN 0.446 nan 8.150 nan 0.000 0.452 31 Q N -1.386 118.435 119.800 0.035 0.000 2.291 31 Q HA -0.015 4.325 4.340 0.000 0.000 0.206 31 Q C 1.189 177.205 176.000 0.026 0.000 0.976 31 Q CA 0.848 56.665 55.803 0.024 0.000 0.875 31 Q CB -0.406 28.341 28.738 0.014 0.000 0.927 31 Q HN 0.933 nan 8.270 nan 0.000 0.450 32 A N 0.990 123.829 122.820 0.032 0.000 2.832 32 A HA -0.253 4.067 4.320 0.000 0.000 0.280 32 A C -0.102 177.501 177.584 0.031 0.000 1.464 32 A CA 0.704 52.764 52.037 0.038 0.000 0.804 32 A CB -1.994 17.031 19.000 0.041 0.000 1.020 32 A HN 0.520 nan 8.150 nan 0.000 0.563 33 Q N 0.026 119.841 119.800 0.024 0.000 2.300 33 Q HA 0.218 4.558 4.340 0.000 0.000 0.280 33 Q C 0.337 176.351 176.000 0.022 0.000 1.033 33 Q CA 0.315 56.129 55.803 0.019 0.000 0.903 33 Q CB 0.518 29.267 28.738 0.018 0.000 1.195 33 Q HN 0.534 nan 8.270 nan 0.000 0.386 34 K N 3.554 123.955 120.400 0.001 0.000 2.489 34 K HA 0.063 4.383 4.320 0.000 0.000 0.278 34 K C -2.022 174.577 176.600 -0.001 0.000 1.000 34 K CA -1.041 55.234 56.287 -0.020 0.000 1.012 34 K CB -0.024 32.435 32.500 -0.068 0.000 0.903 34 K HN 0.361 nan 8.250 nan 0.000 0.485 35 P HA 0.007 nan 4.420 nan 0.000 0.270 35 P C -0.052 177.262 177.300 0.023 0.000 1.223 35 P CA 0.143 63.292 63.100 0.082 0.000 0.785 35 P CB 0.663 32.449 31.700 0.143 0.000 0.923 36 R N 0.070 120.617 120.500 0.078 0.000 2.469 36 R HA 0.208 4.548 4.340 0.000 0.000 0.250 36 R C -0.307 175.787 176.300 -0.343 0.000 0.909 36 R CA 0.113 56.119 56.100 -0.156 0.000 1.050 36 R CB 0.406 30.564 30.300 -0.237 0.000 1.256 36 R HN 0.311 nan 8.270 nan 0.000 0.550 37 F N 0.539 120.568 119.950 0.133 0.000 2.546 37 F HA 0.402 4.929 4.527 0.000 0.000 0.320 37 F C -0.587 175.338 175.800 0.208 0.000 1.076 37 F CA -1.311 56.793 58.000 0.173 0.000 0.928 37 F CB 1.723 40.839 39.000 0.193 0.000 1.189 37 F HN -0.246 nan 8.300 nan 0.000 0.465 38 L N 3.682 125.130 121.223 0.375 0.000 2.316 38 L HA 0.406 4.746 4.340 0.000 0.000 0.280 38 L C -1.470 175.593 176.870 0.322 0.000 1.006 38 L CA -0.753 54.305 54.840 0.363 0.000 0.836 38 L CB 0.859 43.079 42.059 0.268 0.000 1.221 38 L HN 0.706 nan 8.230 nan 0.000 0.418 39 W N 7.883 129.275 121.300 0.154 0.000 2.331 39 W HA 0.434 5.094 4.660 -0.000 0.000 0.306 39 W C -1.222 175.354 176.519 0.095 0.000 1.162 39 W CA -0.782 56.612 57.345 0.081 0.000 1.232 39 W CB 1.267 30.760 29.460 0.055 0.000 1.235 39 W HN 0.443 nan 8.180 nan 0.000 0.479 40 I N 7.196 127.683 120.570 -0.138 0.000 2.371 40 I HA 0.328 4.498 4.170 0.000 0.000 0.282 40 I C 0.682 176.774 176.117 -0.042 0.000 1.031 40 I CA -0.201 61.113 61.300 0.023 0.000 1.180 40 I CB 0.674 38.667 38.000 -0.011 0.000 1.336 40 I HN 0.416 nan 8.210 nan 0.000 0.467 41 G N 4.397 113.334 108.800 0.227 0.000 3.140 41 G HA2 0.465 4.425 3.960 0.000 0.000 0.271 41 G HA3 0.465 4.425 3.960 0.000 0.000 0.271 41 G C -1.423 173.608 174.900 0.220 0.000 1.370 41 G CA -0.429 44.846 45.100 0.291 0.000 1.014 41 G HN 0.549 nan 8.290 nan 0.000 0.541 42 C N -0.544 118.871 119.300 0.192 0.000 2.364 42 C HA 0.605 5.065 4.460 0.000 0.000 0.356 42 C C 2.057 177.082 174.990 0.058 0.000 1.201 42 C CA -0.217 58.881 59.018 0.135 0.000 2.227 42 C CB 1.088 28.928 27.740 0.168 0.000 2.387 42 C HN 0.648 nan 8.230 nan 0.000 0.546 43 S N 2.047 117.761 115.700 0.024 0.000 2.507 43 S HA -0.105 4.365 4.470 0.000 0.000 0.235 43 S C 1.330 175.915 174.600 -0.026 0.000 0.988 43 S CA 1.015 59.198 58.200 -0.027 0.000 0.944 43 S CB -0.276 62.887 63.200 -0.062 0.000 0.762 43 S HN 0.816 nan 8.310 nan 0.000 0.526 44 D N 1.306 121.701 120.400 -0.008 0.000 2.178 44 D HA -0.061 4.579 4.640 0.000 0.000 0.201 44 D C 0.914 177.172 176.300 -0.069 0.000 0.980 44 D CA 0.695 54.683 54.000 -0.020 0.000 0.842 44 D CB -0.353 40.463 40.800 0.026 0.000 0.948 44 D HN 0.261 nan 8.370 nan 0.000 0.472 45 S N 0.147 115.791 115.700 -0.093 0.000 3.410 45 S HA -0.248 4.222 4.470 0.000 0.000 0.369 45 S C 1.295 175.864 174.600 -0.051 0.000 0.961 45 S CA 0.009 58.173 58.200 -0.061 0.000 1.248 45 S CB -0.481 62.683 63.200 -0.061 0.000 0.914 45 S HN 0.171 nan 8.310 nan 0.000 0.497 46 R N 0.232 120.711 120.500 -0.035 0.000 2.080 46 R HA -0.028 4.312 4.340 0.000 0.000 0.236 46 R C 0.917 177.228 176.300 0.019 0.000 1.137 46 R CA 1.611 57.738 56.100 0.045 0.000 0.943 46 R CB -0.592 29.794 30.300 0.144 0.000 0.846 46 R HN 0.456 nan 8.270 nan 0.000 0.431 47 V N 3.223 123.112 119.914 -0.041 0.000 2.376 47 V HA 0.257 4.377 4.120 0.000 0.000 0.287 47 V C -2.273 173.630 176.094 -0.318 0.000 1.015 47 V CA -2.039 60.106 62.300 -0.259 0.000 0.834 47 V CB 1.918 33.454 31.823 -0.479 0.000 1.001 47 V HN -0.006 nan 8.190 nan 0.000 0.428 48 P HA 0.021 nan 4.420 nan 0.000 0.266 48 P C 0.788 177.841 177.300 -0.411 0.000 1.186 48 P CA 0.356 63.292 63.100 -0.273 0.000 0.767 48 P CB 0.962 32.532 31.700 -0.217 0.000 0.820 49 A N 3.532 126.005 122.820 -0.579 0.000 2.015 49 A HA -0.170 4.150 4.320 0.000 0.000 0.219 49 A C 1.867 179.067 177.584 -0.639 0.000 1.163 49 A CA 1.455 52.916 52.037 -0.960 0.000 0.646 49 A CB -0.719 17.182 19.000 -1.832 0.000 0.806 49 A HN 0.490 nan 8.150 nan 0.000 0.448 50 E N -0.106 119.840 120.200 -0.424 0.000 2.077 50 E HA -0.119 4.231 4.350 0.000 0.000 0.193 50 E C 2.244 178.707 176.600 -0.228 0.000 0.989 50 E CA 1.003 57.238 56.400 -0.274 0.000 0.800 50 E CB -0.163 29.422 29.700 -0.192 0.000 0.746 50 E HN 0.368 nan 8.360 nan 0.000 0.452 51 R N 0.016 120.375 120.500 -0.234 0.000 2.090 51 R HA 0.020 4.360 4.340 0.000 0.000 0.228 51 R C 2.382 178.563 176.300 -0.199 0.000 1.110 51 R CA 0.713 56.699 56.100 -0.190 0.000 0.973 51 R CB -0.506 29.686 30.300 -0.181 0.000 0.869 51 R HN 0.271 nan 8.270 nan 0.000 0.440 52 L N 0.336 121.397 121.223 -0.269 0.000 2.141 52 L HA -0.118 4.222 4.340 0.000 0.000 0.209 52 L C 2.061 178.839 176.870 -0.154 0.000 1.094 52 L CA 1.734 56.431 54.840 -0.238 0.000 0.763 52 L CB -0.261 41.614 42.059 -0.308 0.000 0.908 52 L HN 0.314 nan 8.230 nan 0.000 0.437 53 T N -5.361 109.086 114.554 -0.178 0.000 3.003 53 T HA 0.246 4.596 4.350 0.000 0.000 0.261 53 T C 1.276 175.907 174.700 -0.117 0.000 1.003 53 T CA 0.359 62.389 62.100 -0.116 0.000 0.917 53 T CB 0.797 69.593 68.868 -0.121 0.000 1.084 53 T HN 0.327 nan 8.240 nan 0.000 0.522 54 G N 1.766 110.491 108.800 -0.125 0.000 2.249 54 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 54 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 54 G C -0.137 174.707 174.900 -0.095 0.000 1.036 54 G CA 0.334 45.377 45.100 -0.094 0.000 0.824 54 G HN 0.654 nan 8.290 nan 0.000 0.504 55 L N -0.108 121.038 121.223 -0.130 0.000 2.379 55 L HA 0.504 4.844 4.340 0.000 0.000 0.269 55 L C 0.811 177.631 176.870 -0.083 0.000 1.084 55 L CA -0.845 53.926 54.840 -0.115 0.000 0.802 55 L CB 0.844 42.804 42.059 -0.165 0.000 1.175 55 L HN 0.181 nan 8.230 nan 0.000 0.448 56 E N 2.459 122.628 120.200 -0.050 0.000 2.250 56 E HA 0.344 4.694 4.350 0.000 0.000 0.265 56 E C -2.324 174.251 176.600 -0.042 0.000 1.033 56 E CA -1.828 54.544 56.400 -0.046 0.000 0.888 56 E CB 0.761 30.434 29.700 -0.045 0.000 1.151 56 E HN 0.305 nan 8.360 nan 0.000 0.412 57 P HA -0.049 nan 4.420 nan 0.000 0.264 57 P C 0.668 177.951 177.300 -0.028 0.000 1.183 57 P CA 0.781 63.854 63.100 -0.045 0.000 0.763 57 P CB 0.351 32.001 31.700 -0.084 0.000 0.807 58 G N 2.752 111.568 108.800 0.028 0.000 2.199 58 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 58 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 58 G C 0.719 175.678 174.900 0.099 0.000 0.982 58 G CA 0.242 45.381 45.100 0.064 0.000 0.632 58 G HN 0.570 nan 8.290 nan 0.000 0.529 59 E N -1.116 119.144 120.200 0.100 0.000 2.476 59 E HA 0.402 4.752 4.350 0.000 0.000 0.199 59 E C 0.297 177.049 176.600 0.253 0.000 1.021 59 E CA -0.076 56.425 56.400 0.167 0.000 0.907 59 E CB 0.654 30.434 29.700 0.132 0.000 0.974 59 E HN 0.365 nan 8.360 nan 0.000 0.489 60 L N 0.547 121.890 121.223 0.200 0.000 2.385 60 L HA 0.427 4.767 4.340 0.000 0.000 0.273 60 L C -1.393 175.661 176.870 0.307 0.000 0.990 60 L CA -0.792 54.196 54.840 0.246 0.000 0.821 60 L CB 1.165 43.285 42.059 0.101 0.000 1.279 60 L HN -0.198 nan 8.230 nan 0.000 0.412 61 F N 4.923 124.985 119.950 0.187 0.000 2.421 61 F HA 0.760 5.287 4.527 0.000 0.000 0.337 61 F C -0.553 175.370 175.800 0.205 0.000 1.105 61 F CA -0.407 57.697 58.000 0.173 0.000 1.049 61 F CB 1.560 40.663 39.000 0.172 0.000 1.139 61 F HN 0.204 nan 8.300 nan 0.000 0.479 62 V N 4.556 124.402 119.914 -0.112 0.000 2.841 62 V HA 0.361 4.481 4.120 0.000 0.000 0.310 62 V C -1.420 174.664 176.094 -0.016 0.000 1.090 62 V CA -0.894 61.428 62.300 0.037 0.000 0.930 62 V CB 2.014 33.843 31.823 0.010 0.000 1.014 62 V HN 0.814 nan 8.190 nan 0.000 0.425 63 H N 3.382 122.475 119.070 0.039 0.000 2.679 63 H HA 0.791 5.347 4.556 0.000 0.000 0.360 63 H C -0.753 174.621 175.328 0.077 0.000 1.105 63 H CA -0.658 55.403 56.048 0.022 0.000 1.196 63 H CB 1.658 31.448 29.762 0.045 0.000 1.636 63 H HN 0.586 nan 8.280 nan 0.000 0.531 64 R N 3.538 123.743 120.500 -0.491 0.000 2.515 64 R HA 0.250 4.590 4.340 0.000 0.000 0.291 64 R C -1.064 175.013 176.300 -0.372 0.000 1.046 64 R CA -0.835 55.130 56.100 -0.225 0.000 0.914 64 R CB 1.143 31.382 30.300 -0.101 0.000 1.191 64 R HN 0.876 nan 8.270 nan 0.000 0.435 65 N N -0.380 118.272 118.700 -0.080 0.000 3.100 65 N HA 0.340 5.080 4.740 0.000 0.000 0.344 65 N C -0.862 174.664 175.510 0.027 0.000 1.413 65 N CA -0.855 52.164 53.050 -0.052 0.000 0.752 65 N CB 0.548 39.161 38.487 0.211 0.000 1.519 65 N HN 0.067 nan 8.380 nan 0.000 0.620 66 V N -1.107 118.791 119.914 -0.028 0.000 2.370 66 V HA 0.548 4.668 4.120 0.000 0.000 0.257 66 V C 0.803 177.060 176.094 0.272 0.000 1.064 66 V CA 0.106 62.441 62.300 0.057 0.000 0.975 66 V CB -0.823 30.952 31.823 -0.081 0.000 1.067 66 V HN 1.132 nan 8.190 nan 0.000 0.485 67 A N 4.727 127.679 122.820 0.221 0.000 3.335 67 A HA -0.157 4.163 4.320 0.000 0.000 0.228 67 A C 0.626 178.327 177.584 0.195 0.000 1.322 67 A CA 0.392 52.557 52.037 0.212 0.000 1.050 67 A CB -2.265 16.862 19.000 0.212 0.000 1.126 67 A HN 1.955 nan 8.150 nan 0.000 0.793 68 N N -1.121 117.705 118.700 0.211 0.000 2.584 68 N HA -0.178 4.562 4.740 0.000 0.000 0.291 68 N C -0.352 175.232 175.510 0.122 0.000 1.203 68 N CA 1.541 54.691 53.050 0.167 0.000 0.735 68 N CB -1.376 37.175 38.487 0.107 0.000 0.936 68 N HN 1.004 nan 8.380 nan 0.000 0.549 69 L N 0.334 121.654 121.223 0.161 0.000 2.342 69 L HA 0.658 4.998 4.340 0.000 0.000 0.271 69 L C 0.177 177.019 176.870 -0.045 0.000 1.008 69 L CA -1.316 53.530 54.840 0.009 0.000 0.818 69 L CB 2.166 44.147 42.059 -0.130 0.000 1.296 69 L HN 0.086 nan 8.230 nan 0.000 0.427 70 V N 3.949 123.769 119.914 -0.157 0.000 2.327 70 V HA 0.362 4.482 4.120 0.000 0.000 0.272 70 V C 0.150 176.041 176.094 -0.338 0.000 1.019 70 V CA -0.226 61.956 62.300 -0.196 0.000 0.814 70 V CB 1.418 33.149 31.823 -0.153 0.000 1.040 70 V HN 0.512 nan 8.190 nan 0.000 0.440 71 I N 3.990 124.319 120.570 -0.401 0.000 2.441 71 I HA 0.249 4.419 4.170 0.000 0.000 0.287 71 I C 1.721 177.637 176.117 -0.334 0.000 1.049 71 I CA -0.474 60.503 61.300 -0.540 0.000 1.381 71 I CB 0.881 38.436 38.000 -0.743 0.000 1.409 71 I HN 0.623 nan 8.210 nan 0.000 0.523 72 H N 3.518 122.485 119.070 -0.172 0.000 2.431 72 H HA -0.138 4.418 4.556 0.000 0.000 0.297 72 H C 1.654 176.935 175.328 -0.077 0.000 1.115 72 H CA 2.072 58.060 56.048 -0.099 0.000 1.277 72 H CB -0.172 29.549 29.762 -0.070 0.000 1.372 72 H HN 0.704 nan 8.280 nan 0.000 0.516 73 T N -2.123 112.451 114.554 0.033 0.000 3.132 73 T HA 0.045 4.395 4.350 0.000 0.000 0.274 73 T C 0.204 174.913 174.700 0.014 0.000 1.011 73 T CA -0.393 61.724 62.100 0.028 0.000 0.899 73 T CB 0.111 69.008 68.868 0.048 0.000 1.089 73 T HN -0.038 nan 8.240 nan 0.000 0.543 74 D N 1.872 122.259 120.400 -0.021 0.000 2.402 74 D HA 0.135 4.775 4.640 0.000 0.000 0.235 74 D C 1.127 177.452 176.300 0.041 0.000 1.226 74 D CA -0.749 53.275 54.000 0.040 0.000 0.918 74 D CB 0.533 41.369 40.800 0.059 0.000 1.043 74 D HN 0.019 nan 8.370 nan 0.000 0.506 75 L N 4.639 125.895 121.223 0.055 0.000 2.265 75 L HA -0.083 4.257 4.340 0.000 0.000 0.215 75 L C 1.680 178.579 176.870 0.047 0.000 1.117 75 L CA 1.295 56.160 54.840 0.041 0.000 0.782 75 L CB -1.090 40.994 42.059 0.042 0.000 0.914 75 L HN 0.499 nan 8.230 nan 0.000 0.441 76 N N -0.765 117.982 118.700 0.078 0.000 2.039 76 N HA -0.230 4.510 4.740 0.000 0.000 0.193 76 N C 2.141 177.679 175.510 0.048 0.000 1.044 76 N CA 2.023 55.132 53.050 0.097 0.000 0.847 76 N CB -0.817 37.767 38.487 0.162 0.000 1.030 76 N HN 0.505 nan 8.380 nan 0.000 0.422 77 C N 0.840 120.119 119.300 -0.035 0.000 2.453 77 C HA 0.094 4.554 4.460 0.000 0.000 0.277 77 C C 2.972 177.873 174.990 -0.149 0.000 1.262 77 C CA 0.310 59.138 59.018 -0.317 0.000 1.718 77 C CB -1.432 26.091 27.740 -0.360 0.000 2.031 77 C HN 0.541 nan 8.230 nan 0.000 0.480 78 L N 0.847 122.026 121.223 -0.073 0.000 2.081 78 L HA -0.166 4.174 4.340 0.000 0.000 0.212 78 L C 2.786 179.655 176.870 -0.001 0.000 1.080 78 L CA 1.946 56.761 54.840 -0.041 0.000 0.754 78 L CB -0.652 41.392 42.059 -0.023 0.000 0.893 78 L HN 0.401 nan 8.230 nan 0.000 0.433 79 S N -0.736 114.978 115.700 0.022 0.000 2.368 79 S HA -0.120 4.350 4.470 0.000 0.000 0.224 79 S C 2.035 176.709 174.600 0.122 0.000 1.029 79 S CA 1.045 59.281 58.200 0.061 0.000 0.988 79 S CB -0.121 63.110 63.200 0.052 0.000 0.838 79 S HN 0.171 nan 8.310 nan 0.000 0.462 80 V N 1.639 121.624 119.914 0.120 0.000 2.287 80 V HA -0.173 3.947 4.120 0.000 0.000 0.248 80 V C 2.322 178.567 176.094 0.251 0.000 1.053 80 V CA 1.617 64.064 62.300 0.245 0.000 1.027 80 V CB -0.879 31.053 31.823 0.181 0.000 0.646 80 V HN 0.335 nan 8.190 nan 0.000 0.447 81 V N -0.327 119.647 119.914 0.100 0.000 2.295 81 V HA -0.287 3.833 4.120 0.000 0.000 0.246 81 V C 2.517 178.630 176.094 0.032 0.000 1.049 81 V CA 2.266 64.595 62.300 0.049 0.000 1.024 81 V CB -0.694 31.109 31.823 -0.035 0.000 0.648 81 V HN 0.564 nan 8.190 nan 0.000 0.447 82 Q N -0.837 118.985 119.800 0.038 0.000 2.084 82 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 82 Q C 2.235 178.262 176.000 0.045 0.000 0.978 82 Q CA 2.079 57.892 55.803 0.017 0.000 0.844 82 Q CB -0.348 28.403 28.738 0.023 0.000 0.898 82 Q HN 0.728 nan 8.270 nan 0.000 0.426 83 Y N 0.830 121.122 120.300 -0.013 0.000 2.097 83 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 83 Y C 2.234 178.048 175.900 -0.143 0.000 1.152 83 Y CA 2.070 60.146 58.100 -0.040 0.000 1.136 83 Y CB -0.738 37.748 38.460 0.044 0.000 0.975 83 Y HN 0.190 nan 8.280 nan 0.000 0.498 84 A N -0.556 122.196 122.820 -0.113 0.000 1.859 84 A HA -0.226 4.094 4.320 0.000 0.000 0.217 84 A C 2.400 179.827 177.584 -0.262 0.000 1.198 84 A CA 2.720 54.580 52.037 -0.296 0.000 0.629 84 A CB -1.455 17.513 19.000 -0.052 0.000 0.830 84 A HN 0.346 nan 8.150 nan 0.000 0.446 85 V N 0.411 120.227 119.914 -0.164 0.000 2.239 85 V HA -0.187 3.933 4.120 0.000 0.000 0.242 85 V C 2.165 178.157 176.094 -0.171 0.000 1.038 85 V CA 2.295 64.499 62.300 -0.161 0.000 1.002 85 V CB -0.869 30.866 31.823 -0.146 0.000 0.641 85 V HN 0.533 nan 8.190 nan 0.000 0.449 86 D N -0.469 119.840 120.400 -0.151 0.000 2.224 86 D HA -0.070 4.570 4.640 0.000 0.000 0.205 86 D C 1.805 178.001 176.300 -0.174 0.000 0.965 86 D CA 1.052 54.972 54.000 -0.134 0.000 0.852 86 D CB 0.087 40.834 40.800 -0.088 0.000 0.947 86 D HN 0.384 nan 8.370 nan 0.000 0.494 87 V N 0.036 119.783 119.914 -0.278 0.000 2.735 87 V HA 0.047 4.167 4.120 0.000 0.000 0.234 87 V C 2.322 178.165 176.094 -0.418 0.000 1.121 87 V CA 0.147 62.229 62.300 -0.363 0.000 1.160 87 V CB -0.267 31.225 31.823 -0.552 0.000 0.908 87 V HN 0.057 nan 8.190 nan 0.000 0.495 88 L N -0.055 120.819 121.223 -0.582 0.000 2.362 88 L HA 0.027 4.367 4.340 0.000 0.000 0.219 88 L C 0.846 177.536 176.870 -0.301 0.000 1.134 88 L CA 0.800 55.359 54.840 -0.469 0.000 0.807 88 L CB -0.720 40.970 42.059 -0.614 0.000 0.927 88 L HN 0.508 nan 8.230 nan 0.000 0.447 89 E N 0.383 120.425 120.200 -0.263 0.000 2.228 89 E HA -0.188 4.162 4.350 0.000 0.000 0.213 89 E C 0.109 176.594 176.600 -0.193 0.000 1.282 89 E CA 0.216 56.499 56.400 -0.195 0.000 0.707 89 E CB -1.140 28.466 29.700 -0.157 0.000 1.150 89 E HN 0.416 nan 8.360 nan 0.000 0.362 90 V N -2.320 117.471 119.914 -0.205 0.000 3.139 90 V HA 0.014 4.134 4.120 0.000 0.000 0.307 90 V C 1.123 177.082 176.094 -0.226 0.000 1.095 90 V CA 0.391 62.572 62.300 -0.200 0.000 1.160 90 V CB 1.364 33.104 31.823 -0.138 0.000 1.003 90 V HN 0.295 nan 8.190 nan 0.000 0.489 91 E N -0.069 119.929 120.200 -0.338 0.000 2.447 91 E HA 0.214 4.564 4.350 0.000 0.000 0.204 91 E C -0.339 175.899 176.600 -0.603 0.000 0.977 91 E CA 0.081 56.198 56.400 -0.473 0.000 0.950 91 E CB 0.316 29.663 29.700 -0.588 0.000 0.975 91 E HN 0.826 nan 8.360 nan 0.000 0.496 92 H N -0.261 118.720 119.070 -0.147 0.000 2.667 92 H HA 0.402 4.958 4.556 0.000 0.000 0.353 92 H C -0.825 174.542 175.328 0.066 0.000 1.072 92 H CA -0.560 55.497 56.048 0.015 0.000 1.214 92 H CB 1.485 31.246 29.762 -0.003 0.000 1.600 92 H HN -0.060 nan 8.280 nan 0.000 0.527 93 I N 4.581 125.285 120.570 0.223 0.000 2.382 93 I HA 0.286 4.456 4.170 0.000 0.000 0.286 93 I C -0.133 175.997 176.117 0.022 0.000 1.002 93 I CA -0.330 61.033 61.300 0.105 0.000 1.135 93 I CB 1.417 39.441 38.000 0.040 0.000 1.288 93 I HN 0.310 nan 8.210 nan 0.000 0.448 94 I N 7.263 127.726 120.570 -0.179 0.000 2.389 94 I HA 0.425 4.595 4.170 0.000 0.000 0.288 94 I C -0.336 175.404 176.117 -0.628 0.000 0.999 94 I CA -0.481 60.483 61.300 -0.559 0.000 1.129 94 I CB 1.522 38.919 38.000 -1.004 0.000 1.288 94 I HN 0.368 nan 8.210 nan 0.000 0.444 95 I N 5.919 126.202 120.570 -0.478 0.000 2.315 95 I HA 0.274 4.444 4.170 0.000 0.000 0.291 95 I C -0.440 175.442 176.117 -0.393 0.000 1.006 95 I CA -0.336 60.744 61.300 -0.367 0.000 1.265 95 I CB 1.465 39.365 38.000 -0.166 0.000 1.387 95 I HN 0.584 nan 8.210 nan 0.000 0.475 96 C N 6.262 125.315 119.300 -0.412 0.000 2.383 96 C HA 0.770 5.230 4.460 0.000 0.000 0.330 96 C C 0.656 175.671 174.990 0.041 0.000 1.168 96 C CA -0.244 58.676 59.018 -0.163 0.000 1.374 96 C CB -0.139 27.447 27.740 -0.257 0.000 2.014 96 C HN 0.951 nan 8.230 nan 0.000 0.439 97 G N 3.109 111.925 108.800 0.027 0.000 2.532 97 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 97 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 97 G C -0.987 173.830 174.900 -0.137 0.000 1.349 97 G CA -0.334 44.765 45.100 -0.001 0.000 1.038 97 G HN 1.141 nan 8.290 nan 0.000 0.518 98 H N -3.114 115.677 119.070 -0.465 0.000 3.099 98 H HA 0.422 4.978 4.556 0.000 0.000 0.342 98 H C -1.678 173.352 175.328 -0.498 0.000 1.054 98 H CA -1.109 54.484 56.048 -0.758 0.000 1.328 98 H CB 0.359 29.500 29.762 -1.034 0.000 1.876 98 H HN 0.456 nan 8.280 nan 0.000 0.495 99 Y N 2.507 122.644 120.300 -0.271 0.000 2.620 99 Y HA 0.272 4.822 4.550 0.000 0.000 0.330 99 Y C 1.760 177.520 175.900 -0.234 0.000 1.186 99 Y CA 1.455 59.439 58.100 -0.194 0.000 1.467 99 Y CB 0.811 39.236 38.460 -0.057 0.000 1.262 99 Y HN 1.193 nan 8.280 nan 0.000 0.550 100 G N 0.988 109.746 108.800 -0.071 0.000 2.157 100 G HA2 -0.329 3.631 3.960 0.000 0.000 0.239 100 G HA3 -0.329 3.631 3.960 0.000 0.000 0.239 100 G C 0.148 174.922 174.900 -0.210 0.000 0.982 100 G CA -0.431 44.614 45.100 -0.093 0.000 0.650 100 G HN 0.891 nan 8.290 nan 0.000 0.527 101 C N 1.717 120.733 119.300 -0.474 0.000 2.517 101 C HA 0.455 4.915 4.460 0.000 0.000 0.403 101 C C 2.388 177.303 174.990 -0.125 0.000 1.467 101 C CA 1.090 59.833 59.018 -0.458 0.000 1.542 101 C CB -0.402 27.033 27.740 -0.508 0.000 2.482 101 C HN 1.030 nan 8.230 nan 0.000 0.610 102 G N 4.695 113.487 108.800 -0.013 0.000 2.422 102 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 102 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 102 G C 1.591 176.492 174.900 0.001 0.000 1.146 102 G CA 1.016 46.118 45.100 0.003 0.000 0.769 102 G HN 1.061 nan 8.290 nan 0.000 0.547 103 G N 0.426 109.243 108.800 0.029 0.000 2.446 103 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 103 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 103 G C 1.782 176.690 174.900 0.012 0.000 1.168 103 G CA 1.248 46.377 45.100 0.049 0.000 0.771 103 G HN 0.315 nan 8.290 nan 0.000 0.551 104 V N 0.423 120.322 119.914 -0.025 0.000 2.343 104 V HA -0.223 3.897 4.120 0.000 0.000 0.247 104 V C 2.773 178.808 176.094 -0.099 0.000 1.051 104 V CA 2.311 64.577 62.300 -0.056 0.000 1.036 104 V CB -0.431 31.348 31.823 -0.074 0.000 0.654 104 V HN 0.493 nan 8.190 nan 0.000 0.451 105 Q N -0.214 119.532 119.800 -0.091 0.000 2.050 105 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 105 Q C 2.262 178.193 176.000 -0.116 0.000 0.980 105 Q CA 2.007 57.748 55.803 -0.103 0.000 0.840 105 Q CB -0.308 28.389 28.738 -0.069 0.000 0.898 105 Q HN 0.637 nan 8.270 nan 0.000 0.424 106 A N 0.466 123.241 122.820 -0.074 0.000 2.019 106 A HA -0.103 4.218 4.320 0.000 0.000 0.219 106 A C 2.202 179.733 177.584 -0.090 0.000 1.164 106 A CA 1.487 53.486 52.037 -0.063 0.000 0.644 106 A CB -0.788 18.200 19.000 -0.021 0.000 0.805 106 A HN 0.545 nan 8.150 nan 0.000 0.449 107 A N -0.710 122.048 122.820 -0.103 0.000 1.972 107 A HA 0.028 4.348 4.320 0.000 0.000 0.219 107 A C 2.174 179.581 177.584 -0.294 0.000 1.169 107 A CA 1.899 53.857 52.037 -0.131 0.000 0.635 107 A CB -0.572 18.370 19.000 -0.097 0.000 0.810 107 A HN 0.373 nan 8.150 nan 0.000 0.446 108 V N -0.583 119.073 119.914 -0.431 0.000 2.426 108 V HA -0.126 3.994 4.120 0.000 0.000 0.242 108 V C 2.279 178.081 176.094 -0.486 0.000 1.036 108 V CA 1.643 63.484 62.300 -0.765 0.000 1.044 108 V CB -0.694 30.620 31.823 -0.848 0.000 0.688 108 V HN 0.580 nan 8.190 nan 0.000 0.462 109 E N 0.311 120.345 120.200 -0.276 0.000 2.110 109 E HA -0.201 4.149 4.350 0.000 0.000 0.193 109 E C 0.802 177.335 176.600 -0.111 0.000 0.988 109 E CA 0.788 57.096 56.400 -0.154 0.000 0.804 109 E CB -0.147 29.494 29.700 -0.098 0.000 0.745 109 E HN 0.640 nan 8.360 nan 0.000 0.458 110 N N 1.325 119.958 118.700 -0.111 0.000 2.708 110 N HA -0.100 4.640 4.740 0.000 0.000 0.255 110 N C -2.497 172.999 175.510 -0.023 0.000 1.046 110 N CA -0.430 52.587 53.050 -0.055 0.000 0.715 110 N CB -0.177 38.291 38.487 -0.033 0.000 0.895 110 N HN 0.074 nan 8.380 nan 0.000 0.545 111 P HA 0.121 nan 4.420 nan 0.000 0.274 111 P C -0.687 176.614 177.300 0.003 0.000 1.237 111 P CA 0.201 63.297 63.100 -0.008 0.000 0.793 111 P CB 0.499 32.193 31.700 -0.010 0.000 0.977 112 E N 1.053 121.258 120.200 0.007 0.000 1.865 112 E HA 0.134 4.484 4.350 0.000 0.000 0.269 112 E C 0.417 177.023 176.600 0.011 0.000 1.177 112 E CA -0.052 56.355 56.400 0.012 0.000 0.932 112 E CB -0.244 29.463 29.700 0.011 0.000 1.066 112 E HN 0.360 nan 8.360 nan 0.000 0.405 113 L N 1.783 123.014 121.223 0.014 0.000 2.640 113 L HA 0.255 4.595 4.340 0.000 0.000 0.230 113 L C 1.141 178.020 176.870 0.015 0.000 1.123 113 L CA 0.027 54.875 54.840 0.013 0.000 0.900 113 L CB -0.129 41.939 42.059 0.015 0.000 1.146 113 L HN 0.732 nan 8.230 nan 0.000 0.484 114 G N 0.827 109.639 108.800 0.019 0.000 2.484 114 G HA2 -0.352 3.608 3.960 0.000 0.000 0.225 114 G HA3 -0.352 3.608 3.960 0.000 0.000 0.225 114 G C 0.273 175.193 174.900 0.033 0.000 1.250 114 G CA 0.039 45.152 45.100 0.021 0.000 0.926 114 G HN 0.028 nan 8.290 nan 0.000 0.581 115 L N 0.329 121.571 121.223 0.032 0.000 2.081 115 L HA 0.036 4.376 4.340 0.000 0.000 0.212 115 L C 2.660 179.574 176.870 0.073 0.000 1.080 115 L CA 3.017 57.885 54.840 0.046 0.000 0.754 115 L CB -0.595 41.483 42.059 0.032 0.000 0.893 115 L HN 0.892 nan 8.230 nan 0.000 0.433 116 I N 0.012 120.617 120.570 0.058 0.000 2.423 116 I HA -0.315 3.855 4.170 0.000 0.000 0.254 116 I C 1.940 178.145 176.117 0.146 0.000 1.151 116 I CA 1.561 62.914 61.300 0.088 0.000 1.421 116 I CB -0.694 37.332 38.000 0.042 0.000 1.079 116 I HN 0.424 nan 8.210 nan 0.000 0.431 117 N N 0.464 119.226 118.700 0.102 0.000 2.381 117 N HA -0.126 4.614 4.740 0.000 0.000 0.182 117 N C 1.504 177.076 175.510 0.104 0.000 1.025 117 N CA 0.966 54.072 53.050 0.093 0.000 0.888 117 N CB -0.184 38.337 38.487 0.056 0.000 0.965 117 N HN 0.472 nan 8.380 nan 0.000 0.438 118 N N 0.013 118.786 118.700 0.123 0.000 2.106 118 N HA -0.200 4.540 4.740 0.000 0.000 0.188 118 N C 1.365 176.984 175.510 0.182 0.000 1.029 118 N CA 0.814 53.933 53.050 0.114 0.000 0.848 118 N CB -0.354 38.206 38.487 0.120 0.000 1.007 118 N HN 0.462 nan 8.380 nan 0.000 0.423 119 W N 2.435 123.786 121.300 0.084 0.000 2.358 119 W HA -0.040 4.620 4.660 -0.000 0.000 0.303 119 W C 1.602 178.216 176.519 0.159 0.000 1.208 119 W CA 0.737 58.175 57.345 0.155 0.000 1.274 119 W CB -0.132 29.390 29.460 0.104 0.000 1.138 119 W HN 0.017 nan 8.180 nan 0.000 0.515 120 L N 0.540 121.934 121.223 0.286 0.000 2.456 120 L HA -0.195 4.145 4.340 0.000 0.000 0.224 120 L C 2.368 179.280 176.870 0.071 0.000 1.148 120 L CA 0.280 55.217 54.840 0.161 0.000 0.825 120 L CB -0.807 41.331 42.059 0.131 0.000 0.937 120 L HN -0.029 nan 8.230 nan 0.000 0.450 121 L N -0.865 120.370 121.223 0.020 0.000 2.131 121 L HA -0.231 4.109 4.340 0.000 0.000 0.210 121 L C 2.726 179.556 176.870 -0.066 0.000 1.092 121 L CA 0.992 55.806 54.840 -0.043 0.000 0.759 121 L CB -0.698 41.285 42.059 -0.126 0.000 0.903 121 L HN 0.398 nan 8.230 nan 0.000 0.435 122 H N -0.295 118.751 119.070 -0.040 0.000 2.387 122 H HA -0.105 4.451 4.556 0.000 0.000 0.299 122 H C 2.352 177.675 175.328 -0.008 0.000 1.090 122 H CA 1.617 57.627 56.048 -0.064 0.000 1.332 122 H CB 0.032 29.668 29.762 -0.211 0.000 1.386 122 H HN 0.398 nan 8.280 nan 0.000 0.516 123 I N 0.380 121.016 120.570 0.110 0.000 2.353 123 I HA -0.178 3.992 4.170 0.000 0.000 0.248 123 I C 2.651 178.837 176.117 0.115 0.000 1.119 123 I CA 0.663 62.020 61.300 0.095 0.000 1.417 123 I CB -0.190 37.846 38.000 0.059 0.000 1.078 123 I HN 0.047 nan 8.210 nan 0.000 0.421 124 R N 0.906 121.468 120.500 0.103 0.000 2.117 124 R HA -0.198 4.142 4.340 0.000 0.000 0.243 124 R C 1.811 178.298 176.300 0.311 0.000 1.143 124 R CA 1.681 57.883 56.100 0.169 0.000 0.968 124 R CB -0.413 30.010 30.300 0.205 0.000 0.863 124 R HN 0.365 nan 8.270 nan 0.000 0.444 125 D N 0.380 120.931 120.400 0.251 0.000 2.190 125 D HA -0.167 4.473 4.640 0.000 0.000 0.200 125 D C 1.776 178.226 176.300 0.250 0.000 0.992 125 D CA 1.176 55.328 54.000 0.254 0.000 0.854 125 D CB -0.030 40.869 40.800 0.165 0.000 0.936 125 D HN 0.303 nan 8.370 nan 0.000 0.462 126 I N -0.928 119.784 120.570 0.238 0.000 2.400 126 I HA -0.143 4.027 4.170 0.000 0.000 0.248 126 I C 2.201 178.496 176.117 0.297 0.000 1.109 126 I CA 0.151 61.607 61.300 0.259 0.000 1.425 126 I CB 0.034 38.182 38.000 0.247 0.000 1.094 126 I HN 0.045 nan 8.210 nan 0.000 0.425 127 W N 1.492 122.799 121.300 0.011 0.000 2.321 127 W HA -0.256 4.404 4.660 -0.000 0.000 0.306 127 W C 1.983 178.394 176.519 -0.180 0.000 1.217 127 W CA 1.800 59.065 57.345 -0.133 0.000 1.257 127 W CB -0.422 28.845 29.460 -0.321 0.000 1.145 127 W HN 0.035 nan 8.180 nan 0.000 0.509 128 F N -0.004 120.023 119.950 0.128 0.000 2.416 128 F HA -0.011 4.516 4.527 0.000 0.000 0.296 128 F C 2.441 178.193 175.800 -0.080 0.000 1.099 128 F CA 1.463 59.435 58.000 -0.046 0.000 1.427 128 F CB -0.603 38.423 39.000 0.044 0.000 1.079 128 F HN -0.231 nan 8.300 nan 0.000 0.536 129 K N -0.253 120.203 120.400 0.093 0.000 2.148 129 K HA -0.130 4.190 4.320 0.000 0.000 0.204 129 K C 0.746 177.178 176.600 -0.280 0.000 1.050 129 K CA 1.269 57.496 56.287 -0.099 0.000 0.942 129 K CB -0.065 32.344 32.500 -0.151 0.000 0.724 129 K HN 0.292 nan 8.250 nan 0.000 0.446 130 H N -0.030 119.033 119.070 -0.012 0.000 2.472 130 H HA 0.192 4.748 4.556 0.000 0.000 0.287 130 H C 1.064 176.299 175.328 -0.156 0.000 1.112 130 H CA -0.199 55.814 56.048 -0.059 0.000 1.021 130 H CB 0.854 30.595 29.762 -0.035 0.000 1.635 130 H HN 0.132 nan 8.280 nan 0.000 0.559 131 S N 0.758 116.385 115.700 -0.122 0.000 2.390 131 S HA -0.221 4.249 4.470 0.000 0.000 0.234 131 S C 2.213 176.728 174.600 -0.142 0.000 1.063 131 S CA 2.075 60.148 58.200 -0.213 0.000 1.108 131 S CB 0.157 63.289 63.200 -0.114 0.000 0.975 131 S HN 0.467 nan 8.310 nan 0.000 0.442 132 S N 1.230 116.888 115.700 -0.069 0.000 2.345 132 S HA 0.019 4.489 4.470 0.000 0.000 0.220 132 S C 1.863 176.441 174.600 -0.036 0.000 1.031 132 S CA 1.125 59.297 58.200 -0.047 0.000 0.996 132 S CB -0.597 62.587 63.200 -0.027 0.000 0.882 132 S HN 0.494 nan 8.310 nan 0.000 0.445 133 L N 1.225 122.444 121.223 -0.007 0.000 2.081 133 L HA -0.136 4.204 4.340 0.000 0.000 0.212 133 L C 1.958 178.807 176.870 -0.034 0.000 1.080 133 L CA 1.483 56.319 54.840 -0.007 0.000 0.754 133 L CB -0.209 41.869 42.059 0.032 0.000 0.893 133 L HN 0.289 nan 8.230 nan 0.000 0.433 134 L N -1.047 120.143 121.223 -0.056 0.000 2.209 134 L HA 0.012 4.352 4.340 0.000 0.000 0.207 134 L C 2.479 179.307 176.870 -0.070 0.000 1.094 134 L CA 0.834 55.631 54.840 -0.072 0.000 0.790 134 L CB -0.792 41.187 42.059 -0.135 0.000 0.932 134 L HN 0.348 nan 8.230 nan 0.000 0.447 135 G N -0.828 107.919 108.800 -0.088 0.000 2.598 135 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 135 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 135 G C 1.376 176.253 174.900 -0.037 0.000 1.131 135 G CA 0.190 45.250 45.100 -0.066 0.000 0.785 135 G HN 0.370 nan 8.290 nan 0.000 0.539 136 E N -0.457 119.722 120.200 -0.035 0.000 2.340 136 E HA 0.136 4.486 4.350 0.000 0.000 0.194 136 E C 1.291 177.878 176.600 -0.022 0.000 0.996 136 E CA -0.094 56.291 56.400 -0.026 0.000 0.869 136 E CB 0.091 29.775 29.700 -0.027 0.000 0.835 136 E HN 0.589 nan 8.360 nan 0.000 0.493 137 M N 0.462 120.049 119.600 -0.022 0.000 2.409 137 M HA 0.494 4.974 4.480 0.000 0.000 0.329 137 M C -2.589 173.706 176.300 -0.009 0.000 1.180 137 M CA -2.421 52.869 55.300 -0.017 0.000 1.053 137 M CB 0.493 33.081 32.600 -0.020 0.000 1.586 137 M HN -0.392 nan 8.290 nan 0.000 0.461 138 P HA -0.064 nan 4.420 nan 0.000 0.264 138 P C 0.222 177.526 177.300 0.008 0.000 1.183 138 P CA 0.115 63.213 63.100 -0.003 0.000 0.763 138 P CB 0.378 32.073 31.700 -0.008 0.000 0.807 139 Q N 2.634 122.443 119.800 0.015 0.000 2.268 139 Q HA -0.252 4.088 4.340 0.000 0.000 0.210 139 Q C 1.368 177.387 176.000 0.032 0.000 0.988 139 Q CA 1.731 57.553 55.803 0.031 0.000 0.883 139 Q CB 0.159 28.916 28.738 0.031 0.000 0.911 139 Q HN 0.596 nan 8.270 nan 0.000 0.430 140 E N -1.079 119.130 120.200 0.016 0.000 2.447 140 E HA -0.072 4.278 4.350 0.000 0.000 0.195 140 E C 1.029 177.631 176.600 0.003 0.000 1.028 140 E CA 0.218 56.623 56.400 0.009 0.000 0.876 140 E CB 0.010 29.708 29.700 -0.003 0.000 0.885 140 E HN 0.207 nan 8.360 nan 0.000 0.500 141 R N 0.354 120.856 120.500 0.003 0.000 2.432 141 R HA 0.294 4.634 4.340 0.000 0.000 0.260 141 R C 1.934 178.247 176.300 0.021 0.000 0.935 141 R CA -0.132 55.965 56.100 -0.005 0.000 1.080 141 R CB 0.318 30.605 30.300 -0.022 0.000 1.155 141 R HN 0.005 nan 8.270 nan 0.000 0.531 142 R N -0.108 120.420 120.500 0.047 0.000 2.073 142 R HA -0.058 4.282 4.340 0.000 0.000 0.229 142 R C 1.546 177.912 176.300 0.111 0.000 1.120 142 R CA 1.128 57.282 56.100 0.090 0.000 0.967 142 R CB -0.077 30.306 30.300 0.138 0.000 0.862 142 R HN 0.031 nan 8.270 nan 0.000 0.436 143 L N 1.012 122.285 121.223 0.083 0.000 2.017 143 L HA -0.200 4.140 4.340 0.000 0.000 0.208 143 L C 1.678 178.600 176.870 0.088 0.000 1.073 143 L CA 1.802 56.680 54.840 0.063 0.000 0.745 143 L CB -0.541 41.534 42.059 0.026 0.000 0.894 143 L HN 0.118 nan 8.230 nan 0.000 0.432 144 D N -1.258 119.204 120.400 0.103 0.000 2.149 144 D HA -0.158 4.482 4.640 0.000 0.000 0.198 144 D C 2.072 178.497 176.300 0.209 0.000 0.990 144 D CA 1.725 55.847 54.000 0.204 0.000 0.839 144 D CB -0.139 40.671 40.800 0.018 0.000 0.948 144 D HN 0.328 nan 8.370 nan 0.000 0.460 145 T N 1.012 115.631 114.554 0.109 0.000 2.857 145 T HA -0.086 4.264 4.350 0.000 0.000 0.266 145 T C 1.906 176.646 174.700 0.068 0.000 1.048 145 T CA 0.295 62.441 62.100 0.076 0.000 1.139 145 T CB -0.213 68.672 68.868 0.030 0.000 0.874 145 T HN 0.041 nan 8.240 nan 0.000 0.455 146 L N 1.374 122.655 121.223 0.096 0.000 2.046 146 L HA -0.040 4.300 4.340 0.000 0.000 0.208 146 L C 2.645 179.555 176.870 0.067 0.000 1.077 146 L CA 1.469 56.375 54.840 0.110 0.000 0.747 146 L CB -1.218 40.942 42.059 0.168 0.000 0.896 146 L HN 0.418 nan 8.230 nan 0.000 0.432 147 C N 0.155 119.487 119.300 0.053 0.000 2.401 147 C HA -0.199 4.261 4.460 0.000 0.000 0.276 147 C C 2.599 177.585 174.990 -0.008 0.000 1.233 147 C CA 1.568 60.581 59.018 -0.008 0.000 1.753 147 C CB -0.958 26.745 27.740 -0.062 0.000 2.029 147 C HN 0.696 nan 8.230 nan 0.000 0.478 148 E N 0.182 120.411 120.200 0.050 0.000 2.072 148 E HA -0.164 4.186 4.350 0.000 0.000 0.191 148 E C 2.163 178.781 176.600 0.031 0.000 0.985 148 E CA 1.442 57.872 56.400 0.050 0.000 0.801 148 E CB -0.237 29.523 29.700 0.099 0.000 0.750 148 E HN 0.677 nan 8.360 nan 0.000 0.452 149 L N 1.116 122.344 121.223 0.008 0.000 1.994 149 L HA -0.213 4.127 4.340 0.000 0.000 0.208 149 L C 2.421 179.334 176.870 0.072 0.000 1.071 149 L CA 1.037 55.869 54.840 -0.015 0.000 0.745 149 L CB -0.575 41.419 42.059 -0.109 0.000 0.892 149 L HN 0.154 nan 8.230 nan 0.000 0.431 150 N N 0.169 118.913 118.700 0.074 0.000 2.073 150 N HA -0.224 4.516 4.740 0.000 0.000 0.199 150 N C 1.644 177.193 175.510 0.064 0.000 1.023 150 N CA 2.054 55.148 53.050 0.074 0.000 0.880 150 N CB -0.375 38.140 38.487 0.048 0.000 1.052 150 N HN 0.073 nan 8.380 nan 0.000 0.449 151 V N 0.432 120.374 119.914 0.047 0.000 2.358 151 V HA -0.197 3.923 4.120 0.000 0.000 0.246 151 V C 2.413 178.554 176.094 0.078 0.000 1.047 151 V CA 1.748 64.073 62.300 0.043 0.000 1.035 151 V CB -0.478 31.363 31.823 0.030 0.000 0.658 151 V HN 0.357 nan 8.190 nan 0.000 0.452 152 M N -0.660 119.006 119.600 0.110 0.000 2.080 152 M HA -0.195 4.285 4.480 0.000 0.000 0.260 152 M C 2.311 178.747 176.300 0.227 0.000 1.068 152 M CA 1.843 57.252 55.300 0.182 0.000 1.109 152 M CB -0.429 32.278 32.600 0.177 0.000 1.342 152 M HN 0.269 nan 8.290 nan 0.000 0.405 153 E N -0.117 120.206 120.200 0.204 0.000 2.106 153 E HA -0.166 4.184 4.350 0.000 0.000 0.192 153 E C 2.107 178.772 176.600 0.108 0.000 0.984 153 E CA 1.008 57.521 56.400 0.188 0.000 0.806 153 E CB -0.278 29.537 29.700 0.190 0.000 0.750 153 E HN 0.527 nan 8.360 nan 0.000 0.458 154 Q N 0.273 120.107 119.800 0.055 0.000 2.167 154 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 154 Q C 2.433 178.431 176.000 -0.004 0.000 0.970 154 Q CA 0.538 56.332 55.803 -0.014 0.000 0.855 154 Q CB -0.582 28.141 28.738 -0.025 0.000 0.911 154 Q HN 0.157 nan 8.270 nan 0.000 0.438 155 V N 0.299 120.242 119.914 0.049 0.000 2.427 155 V HA -0.243 3.877 4.120 0.000 0.000 0.248 155 V C 2.009 178.153 176.094 0.084 0.000 1.051 155 V CA 1.490 63.826 62.300 0.059 0.000 1.048 155 V CB -0.694 31.190 31.823 0.101 0.000 0.666 155 V HN 0.219 nan 8.190 nan 0.000 0.456 156 Y N 2.037 122.290 120.300 -0.078 0.000 2.145 156 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 156 Y C 2.550 178.377 175.900 -0.121 0.000 1.145 156 Y CA 1.710 59.700 58.100 -0.183 0.000 1.148 156 Y CB -0.585 37.658 38.460 -0.363 0.000 0.981 156 Y HN 0.332 nan 8.280 nan 0.000 0.507 157 N N 0.065 118.770 118.700 0.008 0.000 2.104 157 N HA -0.183 4.557 4.740 0.000 0.000 0.190 157 N C 1.890 177.354 175.510 -0.076 0.000 1.024 157 N CA 1.471 54.498 53.050 -0.038 0.000 0.853 157 N CB -0.852 37.475 38.487 -0.265 0.000 1.008 157 N HN 0.404 nan 8.380 nan 0.000 0.424 158 L N 0.711 121.867 121.223 -0.112 0.000 2.072 158 L HA 0.124 4.464 4.340 0.000 0.000 0.205 158 L C 2.028 178.781 176.870 -0.196 0.000 1.079 158 L CA 1.701 56.460 54.840 -0.134 0.000 0.752 158 L CB -1.078 40.910 42.059 -0.117 0.000 0.906 158 L HN 0.141 nan 8.230 nan 0.000 0.436 159 G N -1.732 106.938 108.800 -0.216 0.000 2.462 159 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 159 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 159 G C 1.240 175.953 174.900 -0.311 0.000 1.121 159 G CA 1.178 46.110 45.100 -0.280 0.000 0.758 159 G HN 0.651 nan 8.290 nan 0.000 0.559 160 H N 0.330 119.315 119.070 -0.141 0.000 2.512 160 H HA 0.178 4.734 4.556 0.000 0.000 0.279 160 H C 1.914 177.185 175.328 -0.096 0.000 0.999 160 H CA 0.136 56.108 56.048 -0.127 0.000 1.283 160 H CB 0.218 29.881 29.762 -0.165 0.000 1.421 160 H HN 0.402 nan 8.280 nan 0.000 0.554 161 S N 0.974 116.672 115.700 -0.003 0.000 2.554 161 S HA -0.130 4.340 4.470 0.000 0.000 0.290 161 S C 1.853 176.409 174.600 -0.073 0.000 1.309 161 S CA 0.249 58.427 58.200 -0.037 0.000 1.047 161 S CB 0.974 64.122 63.200 -0.087 0.000 0.828 161 S HN 0.500 nan 8.310 nan 0.000 0.509 162 T N 1.796 116.318 114.554 -0.053 0.000 2.788 162 T HA -0.150 4.200 4.350 0.000 0.000 0.268 162 T C 1.713 176.356 174.700 -0.094 0.000 1.044 162 T CA 1.455 63.520 62.100 -0.058 0.000 1.139 162 T CB -0.872 67.972 68.868 -0.039 0.000 0.867 162 T HN 0.641 nan 8.240 nan 0.000 0.454 163 I N 0.609 121.115 120.570 -0.107 0.000 2.118 163 I HA -0.185 3.985 4.170 0.000 0.000 0.241 163 I C 2.829 178.816 176.117 -0.217 0.000 1.070 163 I CA 1.487 62.708 61.300 -0.132 0.000 1.327 163 I CB -0.464 37.464 38.000 -0.120 0.000 1.034 163 I HN 0.175 nan 8.210 nan 0.000 0.405 164 M N -0.447 118.963 119.600 -0.318 0.000 2.236 164 M HA -0.105 4.376 4.480 0.000 0.000 0.266 164 M C 2.361 178.279 176.300 -0.637 0.000 1.070 164 M CA 1.502 56.439 55.300 -0.606 0.000 1.137 164 M CB -1.025 31.119 32.600 -0.759 0.000 1.378 164 M HN 0.265 nan 8.290 nan 0.000 0.426 165 Q N 0.001 119.610 119.800 -0.318 0.000 2.084 165 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 165 Q C 2.090 178.084 176.000 -0.010 0.000 0.978 165 Q CA 2.106 57.869 55.803 -0.067 0.000 0.844 165 Q CB -0.512 28.229 28.738 0.004 0.000 0.898 165 Q HN 0.648 nan 8.270 nan 0.000 0.426 166 S N -0.459 115.203 115.700 -0.065 0.000 2.527 166 S HA 0.187 4.657 4.470 0.000 0.000 0.222 166 S C 1.944 176.521 174.600 -0.039 0.000 0.985 166 S CA 0.475 58.658 58.200 -0.029 0.000 0.921 166 S CB 0.192 63.372 63.200 -0.034 0.000 0.772 166 S HN 0.313 nan 8.310 nan 0.000 0.529 167 A N 1.533 124.286 122.820 -0.111 0.000 1.874 167 A HA 0.113 4.433 4.320 0.000 0.000 0.214 167 A C 1.942 179.538 177.584 0.020 0.000 1.189 167 A CA 0.856 52.829 52.037 -0.107 0.000 0.615 167 A CB -1.098 17.766 19.000 -0.227 0.000 0.830 167 A HN 0.653 nan 8.150 nan 0.000 0.443 168 W N 0.528 121.803 121.300 -0.042 0.000 2.338 168 W HA -0.103 4.557 4.660 0.000 0.000 0.304 168 W C 2.239 178.739 176.519 -0.032 0.000 1.212 168 W CA 1.397 58.719 57.345 -0.039 0.000 1.264 168 W CB -0.757 28.679 29.460 -0.039 0.000 1.142 168 W HN 0.375 nan 8.180 nan 0.000 0.512 169 K N 0.884 121.410 120.400 0.209 0.000 2.209 169 K HA -0.162 4.158 4.320 0.000 0.000 0.204 169 K C 1.721 178.361 176.600 0.068 0.000 1.048 169 K CA 1.325 57.679 56.287 0.113 0.000 0.940 169 K CB -0.074 32.475 32.500 0.081 0.000 0.729 169 K HN 0.189 nan 8.250 nan 0.000 0.451 170 R N -1.219 119.314 120.500 0.056 0.000 2.388 170 R HA 0.177 4.517 4.340 0.000 0.000 0.247 170 R C 0.921 177.239 176.300 0.031 0.000 0.931 170 R CA 0.543 56.660 56.100 0.029 0.000 1.082 170 R CB 0.386 30.691 30.300 0.009 0.000 1.135 170 R HN 0.225 nan 8.270 nan 0.000 0.525 171 G N 0.704 109.537 108.800 0.055 0.000 2.217 171 G HA2 -0.353 3.607 3.960 0.000 0.000 0.246 171 G HA3 -0.353 3.607 3.960 0.000 0.000 0.246 171 G C 0.048 174.975 174.900 0.045 0.000 0.990 171 G CA 0.107 45.232 45.100 0.042 0.000 0.627 171 G HN 0.469 nan 8.290 nan 0.000 0.522 172 Q N 1.031 120.859 119.800 0.047 0.000 2.330 172 Q HA 0.267 4.607 4.340 0.000 0.000 0.279 172 Q C -0.046 175.994 176.000 0.068 0.000 1.024 172 Q CA 0.139 55.958 55.803 0.026 0.000 0.900 172 Q CB 0.308 29.041 28.738 -0.008 0.000 1.221 172 Q HN 0.160 nan 8.270 nan 0.000 0.396 173 K N 3.451 123.862 120.400 0.019 0.000 2.310 173 K HA 0.275 4.595 4.320 0.000 0.000 0.290 173 K C -1.099 175.503 176.600 0.004 0.000 1.077 173 K CA -0.150 56.149 56.287 0.020 0.000 0.922 173 K CB 0.746 33.227 32.500 -0.032 0.000 1.057 173 K HN 0.340 nan 8.250 nan 0.000 0.479 174 V N 2.157 122.143 119.914 0.120 0.000 2.733 174 V HA 0.320 4.440 4.120 0.000 0.000 0.306 174 V C -0.411 175.827 176.094 0.240 0.000 1.084 174 V CA -0.902 61.452 62.300 0.090 0.000 0.905 174 V CB 2.314 34.144 31.823 0.012 0.000 1.010 174 V HN 0.645 nan 8.190 nan 0.000 0.424 175 T N 5.425 120.073 114.554 0.157 0.000 2.847 175 T HA 0.650 5.000 4.350 0.000 0.000 0.291 175 T C -0.292 174.508 174.700 0.167 0.000 0.998 175 T CA -0.184 62.027 62.100 0.184 0.000 0.967 175 T CB 1.001 70.036 68.868 0.279 0.000 0.954 175 T HN 0.413 nan 8.240 nan 0.000 0.441 176 I N 3.892 124.510 120.570 0.081 0.000 2.472 176 I HA 0.376 4.546 4.170 0.000 0.000 0.290 176 I C 0.406 176.427 176.117 -0.160 0.000 1.016 176 I CA -0.669 60.660 61.300 0.050 0.000 1.348 176 I CB 0.710 38.752 38.000 0.071 0.000 1.417 176 I HN 0.539 nan 8.210 nan 0.000 0.521 177 H N 3.418 122.427 119.070 -0.101 0.000 2.717 177 H HA 0.454 5.010 4.556 0.000 0.000 0.366 177 H C -0.333 174.830 175.328 -0.275 0.000 1.132 177 H CA -0.945 54.992 56.048 -0.185 0.000 1.180 177 H CB 2.195 31.701 29.762 -0.427 0.000 1.678 177 H HN 0.751 nan 8.280 nan 0.000 0.537 178 G N 1.975 110.794 108.800 0.032 0.000 2.437 178 G HA2 0.380 4.340 3.960 0.000 0.000 0.315 178 G HA3 0.380 4.340 3.960 0.000 0.000 0.315 178 G C -1.406 173.680 174.900 0.309 0.000 1.210 178 G CA -0.339 44.796 45.100 0.058 0.000 0.943 178 G HN 0.341 nan 8.290 nan 0.000 0.471 179 W N 0.550 121.842 121.300 -0.012 0.000 2.902 179 W HA 0.828 5.488 4.660 0.000 0.000 0.346 179 W C -0.029 176.483 176.519 -0.011 0.000 1.139 179 W CA -1.675 55.677 57.345 0.011 0.000 1.139 179 W CB 2.340 31.806 29.460 0.011 0.000 1.439 179 W HN 0.783 nan 8.180 nan 0.000 0.558 180 A N 1.359 124.332 122.820 0.255 0.000 2.549 180 A HA 0.829 5.149 4.320 0.000 0.000 0.297 180 A C -2.135 175.536 177.584 0.145 0.000 1.061 180 A CA -0.704 51.352 52.037 0.032 0.000 0.690 180 A CB 1.454 20.283 19.000 -0.286 0.000 1.287 180 A HN 0.655 nan 8.150 nan 0.000 0.402 181 Y N -0.295 120.046 120.300 0.067 0.000 2.485 181 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 181 Y C 0.244 176.274 175.900 0.218 0.000 0.998 181 Y CA -0.864 57.331 58.100 0.158 0.000 1.059 181 Y CB 1.250 39.811 38.460 0.167 0.000 1.234 181 Y HN 0.892 nan 8.280 nan 0.000 0.461 182 G N 1.751 110.828 108.800 0.462 0.000 2.434 182 G HA2 0.449 4.409 3.960 0.000 0.000 0.330 182 G HA3 0.449 4.409 3.960 0.000 0.000 0.330 182 G C 0.242 175.339 174.900 0.328 0.000 1.155 182 G CA -0.871 44.481 45.100 0.420 0.000 0.917 182 G HN 1.133 nan 8.290 nan 0.000 0.493 183 I N -1.853 118.788 120.570 0.118 0.000 3.578 183 I HA 0.126 4.296 4.170 0.000 0.000 0.295 183 I C 1.296 177.368 176.117 -0.075 0.000 1.280 183 I CA 0.028 61.356 61.300 0.047 0.000 1.347 183 I CB -0.156 37.845 38.000 0.001 0.000 1.051 183 I HN 0.416 nan 8.210 nan 0.000 0.460 184 H N 2.362 121.508 119.070 0.126 0.000 2.462 184 H HA -0.017 4.539 4.556 0.000 0.000 0.292 184 H C 0.645 176.015 175.328 0.070 0.000 1.049 184 H CA 1.588 57.682 56.048 0.077 0.000 1.334 184 H CB 0.120 29.912 29.762 0.050 0.000 1.404 184 H HN 0.692 nan 8.280 nan 0.000 0.544 185 D N -2.875 117.632 120.400 0.179 0.000 2.480 185 D HA 0.061 4.701 4.640 0.000 0.000 0.276 185 D C 1.485 177.846 176.300 0.102 0.000 1.294 185 D CA 0.439 54.512 54.000 0.122 0.000 0.829 185 D CB -0.494 40.372 40.800 0.110 0.000 1.242 185 D HN 0.206 nan 8.370 nan 0.000 0.513 186 G N 1.130 110.012 108.800 0.138 0.000 2.269 186 G HA2 -0.306 3.654 3.960 0.000 0.000 0.277 186 G HA3 -0.306 3.654 3.960 0.000 0.000 0.277 186 G C -0.083 174.875 174.900 0.096 0.000 1.008 186 G CA 0.731 45.896 45.100 0.108 0.000 0.774 186 G HN 0.467 nan 8.290 nan 0.000 0.511 187 L N 0.131 121.436 121.223 0.138 0.000 2.290 187 L HA 0.620 4.960 4.340 0.000 0.000 0.284 187 L C 0.609 177.557 176.870 0.130 0.000 1.078 187 L CA -0.581 54.313 54.840 0.090 0.000 0.815 187 L CB 1.058 43.158 42.059 0.070 0.000 1.162 187 L HN 0.137 nan 8.230 nan 0.000 0.435 188 L N 5.643 126.893 121.223 0.045 0.000 2.313 188 L HA 0.368 4.708 4.340 0.000 0.000 0.282 188 L C 0.384 177.206 176.870 -0.081 0.000 1.092 188 L CA 0.006 54.850 54.840 0.007 0.000 0.831 188 L CB 0.419 42.375 42.059 -0.171 0.000 1.159 188 L HN 0.568 nan 8.230 nan 0.000 0.442 189 R N 2.795 123.304 120.500 0.016 0.000 2.207 189 R HA 0.133 4.473 4.340 0.000 0.000 0.334 189 R C -0.753 175.519 176.300 -0.048 0.000 1.013 189 R CA -0.735 55.371 56.100 0.011 0.000 0.858 189 R CB 0.835 31.218 30.300 0.137 0.000 1.094 189 R HN 0.476 nan 8.270 nan 0.000 0.457 190 D N 4.726 125.050 120.400 -0.127 0.000 2.317 190 D HA 0.028 4.668 4.640 0.000 0.000 0.252 190 D C 0.926 177.302 176.300 0.127 0.000 1.174 190 D CA -0.162 53.812 54.000 -0.043 0.000 0.866 190 D CB 1.073 41.843 40.800 -0.051 0.000 1.127 190 D HN 0.581 nan 8.370 nan 0.000 0.467 191 L N 2.578 123.938 121.223 0.228 0.000 2.610 191 L HA 0.042 4.382 4.340 0.000 0.000 0.232 191 L C 0.678 177.646 176.870 0.164 0.000 1.149 191 L CA 0.084 55.030 54.840 0.177 0.000 0.872 191 L CB -0.522 41.640 42.059 0.172 0.000 0.992 191 L HN 0.549 nan 8.230 nan 0.000 0.447 192 D N 0.026 120.538 120.400 0.187 0.000 2.723 192 D HA -0.153 4.487 4.640 0.000 0.000 0.236 192 D C 0.374 176.761 176.300 0.145 0.000 1.138 192 D CA 0.841 54.936 54.000 0.157 0.000 0.676 192 D CB -0.462 40.424 40.800 0.143 0.000 1.069 192 D HN 0.224 nan 8.370 nan 0.000 0.430 193 V N -2.446 117.557 119.914 0.148 0.000 2.854 193 V HA 0.402 4.522 4.120 0.000 0.000 0.366 193 V C 0.870 177.024 176.094 0.099 0.000 1.322 193 V CA -0.327 62.051 62.300 0.132 0.000 1.243 193 V CB 0.812 32.726 31.823 0.153 0.000 1.337 193 V HN 0.125 nan 8.190 nan 0.000 0.585 194 T N 2.834 117.425 114.554 0.063 0.000 2.926 194 T HA 0.642 4.992 4.350 0.000 0.000 0.307 194 T C 0.265 174.944 174.700 -0.035 0.000 1.059 194 T CA 0.924 63.003 62.100 -0.034 0.000 1.122 194 T CB 1.159 69.992 68.868 -0.059 0.000 0.972 194 T HN 1.082 nan 8.240 nan 0.000 0.545 195 A N 1.631 124.418 122.820 -0.055 0.000 2.427 195 A HA 0.640 4.960 4.320 0.000 0.000 0.298 195 A C 0.699 178.251 177.584 -0.053 0.000 1.036 195 A CA -0.528 51.485 52.037 -0.040 0.000 0.701 195 A CB 1.400 20.448 19.000 0.081 0.000 1.250 195 A HN 0.841 nan 8.150 nan 0.000 0.412 196 T N -1.765 112.625 114.554 -0.272 0.000 3.004 196 T HA 0.331 4.681 4.350 0.000 0.000 0.266 196 T C 0.252 174.302 174.700 -1.084 0.000 0.986 196 T CA 0.621 62.514 62.100 -0.346 0.000 0.902 196 T CB -0.583 68.171 68.868 -0.190 0.000 1.118 196 T HN 1.008 nan 8.240 nan 0.000 0.522 197 N N -0.363 117.470 118.700 -1.445 0.000 3.364 197 N HA 0.412 5.152 4.740 0.000 0.000 0.294 197 N C 0.403 175.158 175.510 -1.258 0.000 1.562 197 N CA -1.120 50.893 53.050 -1.728 0.000 0.862 197 N CB 0.644 38.689 38.487 -0.737 0.000 1.691 197 N HN -0.222 nan 8.380 nan 0.000 0.572 198 R N -0.114 120.073 120.500 -0.522 0.000 2.103 198 R HA -0.148 4.192 4.340 0.000 0.000 0.242 198 R C 1.291 177.528 176.300 -0.106 0.000 1.142 198 R CA 1.874 57.903 56.100 -0.117 0.000 0.960 198 R CB -0.238 30.072 30.300 0.017 0.000 0.858 198 R HN 0.734 nan 8.270 nan 0.000 0.439 199 E N -0.351 119.760 120.200 -0.148 0.000 2.028 199 E HA -0.134 4.216 4.350 0.000 0.000 0.190 199 E C 1.945 178.505 176.600 -0.068 0.000 0.984 199 E CA 1.728 58.083 56.400 -0.074 0.000 0.800 199 E CB 0.079 29.734 29.700 -0.075 0.000 0.758 199 E HN 0.393 nan 8.360 nan 0.000 0.448 200 T N 0.485 114.956 114.554 -0.138 0.000 2.684 200 T HA -0.245 4.105 4.350 0.000 0.000 0.267 200 T C 1.993 176.676 174.700 -0.029 0.000 1.036 200 T CA 1.332 63.373 62.100 -0.099 0.000 1.148 200 T CB -0.694 68.087 68.868 -0.146 0.000 0.863 200 T HN 0.164 nan 8.240 nan 0.000 0.436 201 L N 1.761 122.951 121.223 -0.054 0.000 2.011 201 L HA -0.228 4.112 4.340 0.000 0.000 0.225 201 L C 2.624 179.638 176.870 0.240 0.000 1.084 201 L CA 2.623 57.521 54.840 0.097 0.000 0.791 201 L CB -0.973 41.144 42.059 0.097 0.000 0.898 201 L HN 0.317 nan 8.230 nan 0.000 0.440 202 E N -0.658 119.680 120.200 0.230 0.000 2.028 202 E HA -0.270 4.080 4.350 0.000 0.000 0.191 202 E C 2.255 178.996 176.600 0.234 0.000 0.988 202 E CA 1.824 58.421 56.400 0.330 0.000 0.799 202 E CB -0.450 29.399 29.700 0.249 0.000 0.755 202 E HN 0.668 nan 8.360 nan 0.000 0.447 203 Q N -0.224 119.653 119.800 0.128 0.000 2.077 203 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 203 Q C 2.240 178.293 176.000 0.089 0.000 0.989 203 Q CA 1.749 57.599 55.803 0.079 0.000 0.853 203 Q CB -0.030 28.717 28.738 0.016 0.000 0.907 203 Q HN 0.145 nan 8.270 nan 0.000 0.418 204 R N -0.692 119.859 120.500 0.086 0.000 2.073 204 R HA -0.147 4.193 4.340 0.000 0.000 0.229 204 R C 2.247 178.626 176.300 0.132 0.000 1.120 204 R CA 1.256 57.408 56.100 0.087 0.000 0.967 204 R CB -0.654 29.684 30.300 0.062 0.000 0.862 204 R HN 0.430 nan 8.270 nan 0.000 0.436 205 Y N 1.968 122.284 120.300 0.028 0.000 2.165 205 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 205 Y C 2.316 178.170 175.900 -0.076 0.000 1.155 205 Y CA 1.549 59.602 58.100 -0.080 0.000 1.164 205 Y CB 0.004 38.270 38.460 -0.324 0.000 0.978 205 Y HN -0.160 nan 8.280 nan 0.000 0.513 206 R N -0.874 119.532 120.500 -0.156 0.000 2.073 206 R HA -0.153 4.187 4.340 0.000 0.000 0.229 206 R C 2.194 178.410 176.300 -0.140 0.000 1.120 206 R CA 1.671 57.650 56.100 -0.201 0.000 0.967 206 R CB -1.344 28.961 30.300 0.007 0.000 0.862 206 R HN 0.536 nan 8.270 nan 0.000 0.436 207 H N 0.042 119.041 119.070 -0.118 0.000 2.390 207 H HA -0.091 4.465 4.556 0.000 0.000 0.298 207 H C 1.924 177.184 175.328 -0.114 0.000 1.106 207 H CA 2.075 58.073 56.048 -0.083 0.000 1.297 207 H CB -0.392 29.347 29.762 -0.040 0.000 1.375 207 H HN 0.308 nan 8.280 nan 0.000 0.509 208 G N 0.505 109.255 108.800 -0.084 0.000 2.422 208 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 208 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 208 G C 1.389 176.147 174.900 -0.236 0.000 1.146 208 G CA 0.962 45.978 45.100 -0.139 0.000 0.769 208 G HN 0.371 nan 8.290 nan 0.000 0.547 209 I N 2.205 122.575 120.570 -0.334 0.000 2.406 209 I HA -0.071 4.099 4.170 0.000 0.000 0.249 209 I C 2.950 178.954 176.117 -0.189 0.000 1.122 209 I CA 1.490 62.622 61.300 -0.280 0.000 1.431 209 I CB -1.200 36.621 38.000 -0.299 0.000 1.087 209 I HN 0.295 nan 8.210 nan 0.000 0.424 210 S N 0.903 116.488 115.700 -0.192 0.000 2.436 210 S HA -0.103 4.367 4.470 0.000 0.000 0.228 210 S C 1.792 176.283 174.600 -0.182 0.000 1.014 210 S CA 0.830 58.935 58.200 -0.157 0.000 0.950 210 S CB -0.587 62.531 63.200 -0.137 0.000 0.784 210 S HN 0.370 nan 8.310 nan 0.000 0.504 211 N N 1.745 120.297 118.700 -0.248 0.000 2.331 211 N HA 0.102 4.842 4.740 0.000 0.000 0.180 211 N C 1.443 176.869 175.510 -0.140 0.000 1.019 211 N CA 0.911 53.825 53.050 -0.227 0.000 0.881 211 N CB -0.558 37.755 38.487 -0.290 0.000 0.972 211 N HN 0.476 nan 8.380 nan 0.000 0.435 212 L N 0.198 121.340 121.223 -0.135 0.000 2.162 212 L HA 0.054 4.394 4.340 0.000 0.000 0.205 212 L C 2.047 178.866 176.870 -0.086 0.000 1.086 212 L CA 0.629 55.407 54.840 -0.104 0.000 0.778 212 L CB -0.152 41.835 42.059 -0.120 0.000 0.928 212 L HN 0.028 nan 8.230 nan 0.000 0.446 213 K N 0.438 120.785 120.400 -0.088 0.000 2.520 213 K HA -0.080 4.240 4.320 0.000 0.000 0.197 213 K C 0.863 177.429 176.600 -0.057 0.000 1.043 213 K CA 0.652 56.901 56.287 -0.063 0.000 0.944 213 K CB -0.068 32.398 32.500 -0.057 0.000 0.770 213 K HN 0.334 nan 8.250 nan 0.000 0.480 214 L N 1.023 122.207 121.223 -0.066 0.000 2.968 214 L HA 0.201 4.541 4.340 0.000 0.000 0.235 214 L C 0.142 176.986 176.870 -0.044 0.000 1.323 214 L CA -0.097 54.711 54.840 -0.054 0.000 1.159 214 L CB -0.443 41.580 42.059 -0.060 0.000 1.523 214 L HN 0.057 nan 8.230 nan 0.000 0.468 215 K N 0.000 120.375 120.400 -0.041 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 215 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543