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 1o3t_1_A DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVVYG 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.390 177.300 0.151 0.000 1.155 9 P CA 0.000 63.162 63.100 0.103 0.000 0.800 9 P CB 0.000 31.747 31.700 0.078 0.000 0.726 10 T N 0.408 115.049 114.554 0.146 0.000 3.227 10 T HA 0.114 4.464 4.350 -0.001 0.000 0.257 10 T C 1.323 176.247 174.700 0.372 0.000 1.162 10 T CA 1.439 63.657 62.100 0.196 0.000 1.051 10 T CB -0.512 68.420 68.868 0.107 0.000 0.953 10 T HN 0.260 nan 8.240 nan 0.000 0.535 11 L N -1.919 119.488 121.223 0.306 0.000 2.653 11 L HA 0.539 4.879 4.340 -0.001 0.000 0.230 11 L C 2.066 179.074 176.870 0.231 0.000 1.055 11 L CA 0.249 55.286 54.840 0.328 0.000 0.880 11 L CB -0.568 41.623 42.059 0.220 0.000 1.195 11 L HN 0.055 nan 8.230 nan 0.000 0.492 12 E N 0.188 120.490 120.200 0.170 0.000 2.160 12 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 12 E C 1.759 178.405 176.600 0.077 0.000 0.991 12 E CA 1.800 58.248 56.400 0.080 0.000 0.810 12 E CB -0.427 29.319 29.700 0.078 0.000 0.742 12 E HN 0.666 nan 8.360 nan 0.000 0.466 13 W N 1.661 122.979 121.300 0.031 0.000 2.379 13 W HA -0.213 4.447 4.660 -0.001 0.000 0.307 13 W C 2.040 178.631 176.519 0.121 0.000 1.200 13 W CA 1.203 58.578 57.345 0.050 0.000 1.297 13 W CB -0.581 28.937 29.460 0.096 0.000 1.140 13 W HN 0.047 nan 8.180 nan 0.000 0.507 14 F N 0.904 120.812 119.950 -0.071 0.000 2.161 14 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 14 F C 1.826 177.477 175.800 -0.249 0.000 1.089 14 F CA 1.854 59.670 58.000 -0.308 0.000 1.282 14 F CB -0.951 38.008 39.000 -0.068 0.000 1.010 14 F HN -0.065 nan 8.300 nan 0.000 0.485 15 L N -0.161 120.707 121.223 -0.592 0.000 2.313 15 L HA -0.048 4.292 4.340 -0.001 0.000 0.214 15 L C 2.753 179.328 176.870 -0.492 0.000 1.119 15 L CA 1.451 55.896 54.840 -0.658 0.000 0.809 15 L CB -0.947 40.889 42.059 -0.371 0.000 0.933 15 L HN 0.338 nan 8.230 nan 0.000 0.449 16 S N 0.099 115.518 115.700 -0.468 0.000 2.390 16 S HA -0.282 4.187 4.470 -0.001 0.000 0.234 16 S C 0.544 174.738 174.600 -0.676 0.000 1.063 16 S CA 1.770 59.614 58.200 -0.593 0.000 1.108 16 S CB -0.584 62.108 63.200 -0.847 0.000 0.975 16 S HN 0.637 nan 8.310 nan 0.000 0.442 17 H N -0.897 117.918 119.070 -0.425 0.000 2.683 17 H HA 0.684 5.240 4.556 -0.001 0.000 0.270 17 H C -0.682 174.378 175.328 -0.446 0.000 1.201 17 H CA -0.775 55.040 56.048 -0.388 0.000 1.277 17 H CB 0.428 29.996 29.762 -0.324 0.000 1.400 17 H HN 0.186 nan 8.280 nan 0.000 0.504 18 C N 4.407 123.484 119.300 -0.371 0.000 2.818 18 C HA 0.042 4.502 4.460 -0.001 0.000 0.319 18 C C -0.355 174.505 174.990 -0.217 0.000 0.841 18 C CA -0.485 58.334 59.018 -0.332 0.000 1.039 18 C CB -1.107 26.350 27.740 -0.472 0.000 1.580 18 C HN 0.917 nan 8.230 nan 0.000 0.663 19 H N 1.956 120.989 119.070 -0.063 0.000 3.190 19 H HA 0.052 4.608 4.556 -0.001 0.000 0.308 19 H C 0.152 175.485 175.328 0.008 0.000 0.972 19 H CA 1.554 57.584 56.048 -0.030 0.000 1.349 19 H CB 0.453 30.244 29.762 0.048 0.000 1.267 19 H HN 0.735 nan 8.280 nan 0.000 0.584 20 I N 1.571 122.165 120.570 0.041 0.000 2.545 20 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 20 I C -0.716 175.336 176.117 -0.108 0.000 1.040 20 I CA -0.462 60.872 61.300 0.056 0.000 1.068 20 I CB 2.060 40.066 38.000 0.010 0.000 1.251 20 I HN 0.466 nan 8.210 nan 0.000 0.424 21 H N 4.740 123.877 119.070 0.111 0.000 2.679 21 H HA 0.540 5.096 4.556 -0.001 0.000 0.367 21 H C -0.908 174.461 175.328 0.069 0.000 1.162 21 H CA -1.153 54.910 56.048 0.025 0.000 1.181 21 H CB 2.111 31.817 29.762 -0.094 0.000 1.693 21 H HN 0.446 nan 8.280 nan 0.000 0.538 22 K N 2.966 123.399 120.400 0.055 0.000 2.292 22 K HA 0.237 4.556 4.320 -0.001 0.000 0.270 22 K C -0.941 175.697 176.600 0.063 0.000 1.062 22 K CA -0.414 55.926 56.287 0.089 0.000 0.916 22 K CB 0.484 33.002 32.500 0.029 0.000 1.166 22 K HN 0.389 nan 8.250 nan 0.000 0.458 23 Y N 3.213 123.553 120.300 0.067 0.000 2.361 23 Y HA 0.283 4.832 4.550 -0.001 0.000 0.332 23 Y C -1.795 174.119 175.900 0.023 0.000 1.101 23 Y CA -2.507 55.619 58.100 0.044 0.000 1.137 23 Y CB 0.928 39.406 38.460 0.029 0.000 1.207 23 Y HN 0.423 nan 8.280 nan 0.000 0.463 24 P HA 0.053 nan 4.420 nan 0.000 0.284 24 P C -0.172 177.175 177.300 0.078 0.000 1.253 24 P CA -0.331 62.824 63.100 0.091 0.000 0.800 24 P CB 1.527 33.263 31.700 0.060 0.000 0.961 25 S N 2.597 118.325 115.700 0.047 0.000 2.711 25 S HA -0.136 4.334 4.470 -0.001 0.000 0.320 25 S C 0.888 175.501 174.600 0.022 0.000 1.240 25 S CA 0.820 59.035 58.200 0.025 0.000 1.034 25 S CB -0.729 62.478 63.200 0.012 0.000 0.741 25 S HN 0.549 nan 8.310 nan 0.000 0.496 26 K N -0.083 120.323 120.400 0.011 0.000 3.547 26 K HA -0.165 4.154 4.320 -0.001 0.000 0.309 26 K C 0.028 176.634 176.600 0.010 0.000 1.324 26 K CA 1.054 57.343 56.287 0.004 0.000 0.988 26 K CB -2.278 30.221 32.500 -0.000 0.000 1.261 26 K HN 0.831 nan 8.250 nan 0.000 0.444 27 S N 0.690 116.409 115.700 0.032 0.000 2.548 27 S HA 0.260 4.730 4.470 -0.001 0.000 0.277 27 S C 0.285 174.892 174.600 0.011 0.000 1.315 27 S CA -0.611 57.619 58.200 0.051 0.000 1.050 27 S CB 1.486 64.769 63.200 0.138 0.000 0.918 27 S HN 0.117 nan 8.310 nan 0.000 0.497 28 T N 4.438 118.994 114.554 0.003 0.000 2.750 28 T HA 0.154 4.504 4.350 -0.001 0.000 0.286 28 T C 1.009 175.658 174.700 -0.086 0.000 0.911 28 T CA -0.337 61.744 62.100 -0.032 0.000 1.130 28 T CB -0.038 68.787 68.868 -0.070 0.000 0.873 28 T HN 0.442 nan 8.240 nan 0.000 0.536 29 L N 4.032 125.142 121.223 -0.189 0.000 2.095 29 L HA 0.320 4.659 4.340 -0.001 0.000 0.204 29 L C 0.668 177.368 176.870 -0.284 0.000 1.080 29 L CA 1.411 56.030 54.840 -0.370 0.000 0.759 29 L CB -0.177 41.504 42.059 -0.629 0.000 0.914 29 L HN 0.615 nan 8.230 nan 0.000 0.439 30 I N -2.054 118.378 120.570 -0.230 0.000 2.656 30 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 30 I C -0.737 175.208 176.117 -0.287 0.000 1.144 30 I CA -0.755 60.414 61.300 -0.219 0.000 1.038 30 I CB 1.971 39.838 38.000 -0.223 0.000 1.244 30 I HN -0.101 nan 8.210 nan 0.000 0.420 31 H N 5.023 123.882 119.070 -0.351 0.000 2.562 31 H HA 0.194 4.749 4.556 -0.001 0.000 0.314 31 H C -0.425 174.310 175.328 -0.989 0.000 1.079 31 H CA -0.187 55.361 56.048 -0.834 0.000 1.349 31 H CB 1.691 31.214 29.762 -0.398 0.000 1.432 31 H HN 0.537 nan 8.280 nan 0.000 0.479 32 Q N 2.181 121.059 119.800 -1.538 0.000 2.281 32 Q HA 0.260 4.599 4.340 -0.001 0.000 0.267 32 Q C 0.377 176.003 176.000 -0.624 0.000 1.053 32 Q CA 0.592 55.888 55.803 -0.846 0.000 0.905 32 Q CB 0.190 28.530 28.738 -0.662 0.000 1.195 32 Q HN 1.049 nan 8.270 nan 0.000 0.398 33 G N 3.873 112.474 108.800 -0.332 0.000 3.131 33 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.198 33 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.198 33 G C -0.032 174.770 174.900 -0.162 0.000 1.435 33 G CA -0.120 44.848 45.100 -0.220 0.000 1.016 33 G HN 0.721 nan 8.290 nan 0.000 0.499 34 E N 1.789 121.883 120.200 -0.176 0.000 2.598 34 E HA 0.252 4.602 4.350 -0.001 0.000 0.273 34 E C 0.322 176.873 176.600 -0.083 0.000 1.029 34 E CA 0.478 56.814 56.400 -0.107 0.000 0.985 34 E CB 0.358 30.020 29.700 -0.063 0.000 0.988 34 E HN 0.340 nan 8.360 nan 0.000 0.460 35 K N 1.970 122.331 120.400 -0.064 0.000 2.416 35 K HA 0.310 4.630 4.320 -0.001 0.000 0.283 35 K C -0.856 175.696 176.600 -0.080 0.000 1.037 35 K CA 0.621 56.871 56.287 -0.062 0.000 0.995 35 K CB 0.767 33.235 32.500 -0.053 0.000 0.938 35 K HN 0.531 nan 8.250 nan 0.000 0.475 36 A N 3.791 126.556 122.820 -0.093 0.000 2.301 36 A HA 0.415 4.734 4.320 -0.001 0.000 0.312 36 A C 0.016 177.402 177.584 -0.330 0.000 1.182 36 A CA -0.337 51.604 52.037 -0.160 0.000 0.826 36 A CB 0.178 19.129 19.000 -0.082 0.000 1.134 36 A HN 0.915 nan 8.150 nan 0.000 0.501 37 E N 0.680 120.544 120.200 -0.561 0.000 2.534 37 E HA 0.122 4.472 4.350 -0.001 0.000 0.179 37 E C -0.132 175.920 176.600 -0.914 0.000 0.916 37 E CA 0.104 56.037 56.400 -0.779 0.000 1.354 37 E CB 0.123 29.635 29.700 -0.314 0.000 1.321 37 E HN 0.493 nan 8.360 nan 0.000 0.663 38 T N 0.611 114.731 114.554 -0.724 0.000 2.886 38 T HA 0.552 4.902 4.350 -0.001 0.000 0.292 38 T C -1.218 173.519 174.700 0.062 0.000 1.012 38 T CA -0.671 61.265 62.100 -0.273 0.000 0.982 38 T CB 1.693 70.417 68.868 -0.241 0.000 1.018 38 T HN 0.170 nan 8.240 nan 0.000 0.451 39 L N 4.205 125.570 121.223 0.236 0.000 2.431 39 L HA 0.744 5.084 4.340 -0.001 0.000 0.260 39 L C -1.403 175.472 176.870 0.010 0.000 1.098 39 L CA -0.194 54.788 54.840 0.236 0.000 0.800 39 L CB 0.827 42.897 42.059 0.018 0.000 1.210 39 L HN 0.761 nan 8.230 nan 0.000 0.465 40 Y N 1.023 121.427 120.300 0.173 0.000 2.588 40 Y HA 0.491 5.040 4.550 -0.001 0.000 0.343 40 Y C -1.482 174.506 175.900 0.147 0.000 1.065 40 Y CA -0.572 57.615 58.100 0.145 0.000 1.038 40 Y CB 1.747 40.250 38.460 0.072 0.000 1.297 40 Y HN 0.430 nan 8.280 nan 0.000 0.467 41 Y N 2.527 122.896 120.300 0.115 0.000 2.362 41 Y HA 0.565 5.114 4.550 -0.001 0.000 0.326 41 Y C -1.529 174.356 175.900 -0.026 0.000 1.083 41 Y CA -1.085 56.928 58.100 -0.146 0.000 1.073 41 Y CB 1.000 39.341 38.460 -0.198 0.000 1.211 41 Y HN 0.515 nan 8.280 nan 0.000 0.433 42 I N 7.914 128.246 120.570 -0.398 0.000 2.322 42 I HA 0.137 4.307 4.170 -0.001 0.000 0.292 42 I C 0.980 176.962 176.117 -0.224 0.000 1.060 42 I CA -0.415 60.761 61.300 -0.207 0.000 1.309 42 I CB 1.193 39.084 38.000 -0.180 0.000 1.415 42 I HN 0.691 nan 8.210 nan 0.000 0.492 43 V N 3.596 123.518 119.914 0.015 0.000 3.649 43 V HA 0.272 4.392 4.120 -0.001 0.000 0.275 43 V C 0.420 176.542 176.094 0.048 0.000 1.281 43 V CA 0.518 62.873 62.300 0.090 0.000 1.143 43 V CB -0.507 31.418 31.823 0.171 0.000 0.892 43 V HN 0.870 nan 8.190 nan 0.000 0.441 44 K N -0.291 120.120 120.400 0.018 0.000 2.636 44 K HA 0.490 4.810 4.320 -0.001 0.000 0.268 44 K C -0.192 176.413 176.600 0.008 0.000 0.958 44 K CA 0.268 56.566 56.287 0.018 0.000 0.875 44 K CB 1.254 33.775 32.500 0.036 0.000 1.382 44 K HN 1.217 nan 8.250 nan 0.000 0.405 45 G N 1.392 110.191 108.800 -0.001 0.000 2.632 45 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.224 45 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.224 45 G C -1.141 173.744 174.900 -0.025 0.000 1.341 45 G CA -0.127 44.968 45.100 -0.008 0.000 0.880 45 G HN 1.702 nan 8.290 nan 0.000 0.566 46 S N -1.862 113.820 115.700 -0.030 0.000 2.543 46 S HA 0.866 5.335 4.470 -0.001 0.000 0.274 46 S C -0.170 174.411 174.600 -0.032 0.000 1.149 46 S CA 0.395 58.574 58.200 -0.035 0.000 0.866 46 S CB 1.599 64.775 63.200 -0.040 0.000 1.111 46 S HN 2.375 nan 8.310 nan 0.000 0.457 47 V N -1.248 118.655 119.914 -0.019 0.000 3.352 47 V HA 1.085 5.205 4.120 -0.001 0.000 0.299 47 V C 0.020 176.167 176.094 0.087 0.000 1.228 47 V CA -0.739 61.559 62.300 -0.004 0.000 1.017 47 V CB 0.837 32.626 31.823 -0.057 0.000 1.237 47 V HN 2.022 nan 8.190 nan 0.000 0.472 48 A N -0.246 122.628 122.820 0.090 0.000 2.488 48 A HA 0.742 5.061 4.320 -0.001 0.000 0.295 48 A C -1.120 176.499 177.584 0.058 0.000 1.045 48 A CA -0.435 51.696 52.037 0.156 0.000 0.703 48 A CB 1.612 20.764 19.000 0.254 0.000 1.271 48 A HN 1.422 nan 8.150 nan 0.000 0.400 49 V N 2.779 122.705 119.914 0.021 0.000 2.370 49 V HA 0.691 4.810 4.120 -0.001 0.000 0.279 49 V C -0.061 176.041 176.094 0.014 0.000 1.029 49 V CA -0.290 62.020 62.300 0.016 0.000 0.870 49 V CB 0.438 32.261 31.823 -0.002 0.000 0.984 49 V HN 1.025 nan 8.190 nan 0.000 0.451 50 L N 4.352 125.617 121.223 0.070 0.000 2.434 50 L HA 0.886 5.226 4.340 -0.001 0.000 0.260 50 L C -0.734 176.222 176.870 0.144 0.000 0.983 50 L CA -0.928 53.952 54.840 0.067 0.000 0.820 50 L CB 2.249 44.333 42.059 0.041 0.000 1.361 50 L HN 0.621 nan 8.230 nan 0.000 0.410 51 I N 0.201 120.834 120.570 0.104 0.000 2.750 51 I HA 0.768 4.937 4.170 -0.001 0.000 0.308 51 I C -0.886 175.301 176.117 0.116 0.000 1.016 51 I CA -0.715 60.675 61.300 0.149 0.000 1.098 51 I CB 1.992 40.043 38.000 0.085 0.000 1.279 51 I HN 0.829 nan 8.210 nan 0.000 0.454 52 K N 2.053 122.548 120.400 0.157 0.000 2.535 52 K HA 0.382 4.702 4.320 -0.001 0.000 0.251 52 K C -1.849 174.805 176.600 0.089 0.000 0.942 52 K CA -0.701 55.630 56.287 0.074 0.000 0.798 52 K CB 2.434 34.922 32.500 -0.020 0.000 1.267 52 K HN 0.771 nan 8.250 nan 0.000 0.434 53 D N 2.600 123.026 120.400 0.043 0.000 2.225 53 D HA 0.065 4.704 4.640 -0.001 0.000 0.249 53 D C 0.218 176.535 176.300 0.028 0.000 1.052 53 D CA -0.192 53.832 54.000 0.040 0.000 0.909 53 D CB 1.576 42.390 40.800 0.023 0.000 1.186 53 D HN 0.630 nan 8.370 nan 0.000 0.431 54 E N 1.472 121.692 120.200 0.034 0.000 2.164 54 E HA -0.275 4.075 4.350 -0.001 0.000 0.206 54 E C 1.338 177.943 176.600 0.008 0.000 1.032 54 E CA 1.857 58.272 56.400 0.025 0.000 0.832 54 E CB -0.105 29.610 29.700 0.024 0.000 0.742 54 E HN 0.539 nan 8.360 nan 0.000 0.460 55 E N -1.370 118.832 120.200 0.003 0.000 2.472 55 E HA -0.007 4.343 4.350 -0.001 0.000 0.200 55 E C 1.067 177.660 176.600 -0.012 0.000 1.046 55 E CA 0.903 57.301 56.400 -0.003 0.000 0.871 55 E CB -0.052 29.646 29.700 -0.003 0.000 0.806 55 E HN 0.398 nan 8.360 nan 0.000 0.533 56 G N -0.703 108.088 108.800 -0.015 0.000 2.192 56 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.193 56 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.193 56 G C 0.310 175.188 174.900 -0.037 0.000 0.999 56 G CA -0.139 44.942 45.100 -0.032 0.000 0.659 56 G HN 0.039 nan 8.290 nan 0.000 0.503 57 K N 1.015 121.400 120.400 -0.024 0.000 2.138 57 K HA 0.560 4.879 4.320 -0.001 0.000 0.251 57 K C 0.507 177.091 176.600 -0.027 0.000 1.015 57 K CA 0.153 56.425 56.287 -0.024 0.000 0.917 57 K CB 0.698 33.189 32.500 -0.015 0.000 1.021 57 K HN 0.580 nan 8.250 nan 0.000 0.485 58 E N 0.513 120.695 120.200 -0.030 0.000 2.410 58 E HA 0.490 4.840 4.350 -0.001 0.000 0.269 58 E C -0.861 175.726 176.600 -0.021 0.000 0.937 58 E CA -0.933 55.450 56.400 -0.029 0.000 0.793 58 E CB 2.487 32.155 29.700 -0.053 0.000 1.314 58 E HN 0.339 nan 8.360 nan 0.000 0.447 59 M N 1.093 120.683 119.600 -0.016 0.000 2.569 59 M HA 0.420 4.899 4.480 -0.001 0.000 0.279 59 M C -2.039 174.235 176.300 -0.043 0.000 1.253 59 M CA -0.647 54.636 55.300 -0.029 0.000 0.867 59 M CB 2.040 34.627 32.600 -0.022 0.000 1.727 59 M HN 0.340 nan 8.290 nan 0.000 0.467 60 I N 5.063 125.582 120.570 -0.084 0.000 2.371 60 I HA 0.202 4.372 4.170 -0.001 0.000 0.282 60 I C 0.458 176.483 176.117 -0.154 0.000 1.031 60 I CA -0.027 61.187 61.300 -0.143 0.000 1.180 60 I CB 0.859 38.697 38.000 -0.269 0.000 1.336 60 I HN 0.875 nan 8.210 nan 0.000 0.467 61 L N 3.470 124.632 121.223 -0.102 0.000 2.275 61 L HA -0.041 4.299 4.340 -0.001 0.000 0.215 61 L C 0.984 177.779 176.870 -0.125 0.000 1.119 61 L CA 0.973 55.761 54.840 -0.087 0.000 0.790 61 L CB -0.077 41.956 42.059 -0.044 0.000 0.919 61 L HN 0.763 nan 8.230 nan 0.000 0.443 62 S N -2.981 112.608 115.700 -0.185 0.000 2.701 62 S HA 0.301 4.770 4.470 -0.001 0.000 0.267 62 S C -1.960 172.518 174.600 -0.203 0.000 1.034 62 S CA -0.801 57.266 58.200 -0.221 0.000 0.867 62 S CB 0.320 63.473 63.200 -0.078 0.000 1.123 62 S HN -0.058 nan 8.310 nan 0.000 0.470 63 Y N 0.809 121.107 120.300 -0.004 0.000 2.377 63 Y HA 0.786 5.336 4.550 -0.001 0.000 0.339 63 Y C -0.350 175.543 175.900 -0.012 0.000 1.011 63 Y CA -0.989 57.105 58.100 -0.010 0.000 1.093 63 Y CB 1.474 39.929 38.460 -0.008 0.000 1.201 63 Y HN 0.543 nan 8.280 nan 0.000 0.455 64 L N 3.762 125.073 121.223 0.148 0.000 2.333 64 L HA 0.470 4.809 4.340 -0.001 0.000 0.280 64 L C -0.433 176.452 176.870 0.025 0.000 1.004 64 L CA -0.772 54.106 54.840 0.062 0.000 0.820 64 L CB 1.282 43.356 42.059 0.024 0.000 1.247 64 L HN 0.740 nan 8.230 nan 0.000 0.416 65 N N 1.062 119.768 118.700 0.010 0.000 2.776 65 N HA 0.399 5.138 4.740 -0.001 0.000 0.319 65 N C -0.813 174.669 175.510 -0.048 0.000 1.316 65 N CA -0.947 52.095 53.050 -0.015 0.000 0.890 65 N CB 0.457 38.943 38.487 -0.002 0.000 1.165 65 N HN 0.539 nan 8.380 nan 0.000 0.596 66 Q N -0.119 119.655 119.800 -0.044 0.000 2.349 66 Q HA 0.100 4.440 4.340 -0.001 0.000 0.287 66 Q C 0.669 176.617 176.000 -0.086 0.000 1.044 66 Q CA 1.167 56.931 55.803 -0.065 0.000 0.918 66 Q CB 0.147 28.873 28.738 -0.020 0.000 1.242 66 Q HN 0.853 nan 8.270 nan 0.000 0.405 67 G N 3.304 111.988 108.800 -0.193 0.000 2.253 67 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.251 67 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.251 67 G C -0.259 174.484 174.900 -0.261 0.000 0.998 67 G CA 0.189 45.181 45.100 -0.179 0.000 0.621 67 G HN 0.704 nan 8.290 nan 0.000 0.524 68 D N 0.060 120.328 120.400 -0.221 0.000 2.362 68 D HA 0.564 5.204 4.640 -0.001 0.000 0.242 68 D C 0.249 176.452 176.300 -0.161 0.000 1.132 68 D CA 0.194 54.147 54.000 -0.078 0.000 0.907 68 D CB 0.641 41.422 40.800 -0.031 0.000 1.195 68 D HN 0.134 nan 8.370 nan 0.000 0.429 69 F N 0.140 120.037 119.950 -0.088 0.000 2.483 69 F HA 0.515 5.042 4.527 0.000 0.000 0.329 69 F C 0.585 176.390 175.800 0.007 0.000 1.064 69 F CA -0.700 57.299 58.000 -0.002 0.000 0.986 69 F CB 1.155 40.193 39.000 0.062 0.000 1.218 69 F HN 0.091 nan 8.300 nan 0.000 0.484 70 I N -0.927 119.794 120.570 0.251 0.000 3.095 70 I HA 0.611 4.781 4.170 -0.001 0.000 0.310 70 I C 0.496 176.726 176.117 0.188 0.000 1.196 70 I CA -1.413 59.967 61.300 0.132 0.000 0.985 70 I CB 1.639 39.625 38.000 -0.024 0.000 1.250 70 I HN 0.685 nan 8.210 nan 0.000 0.446 71 G N 2.637 111.505 108.800 0.115 0.000 2.379 71 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.297 71 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.297 71 G C 0.160 175.217 174.900 0.261 0.000 1.004 71 G CA 1.001 46.204 45.100 0.171 0.000 0.921 71 G HN 0.954 nan 8.290 nan 0.000 0.511 72 E N -1.227 119.089 120.200 0.193 0.000 2.496 72 E HA 0.452 4.802 4.350 -0.001 0.000 0.200 72 E C 1.424 178.119 176.600 0.159 0.000 1.016 72 E CA -0.515 55.964 56.400 0.132 0.000 0.962 72 E CB 0.247 29.974 29.700 0.045 0.000 1.071 72 E HN 0.288 nan 8.360 nan 0.000 0.457 73 L N 0.024 121.362 121.223 0.191 0.000 2.640 73 L HA 0.416 4.755 4.340 -0.001 0.000 0.230 73 L C 1.633 178.646 176.870 0.237 0.000 1.123 73 L CA 0.551 55.508 54.840 0.196 0.000 0.900 73 L CB 0.469 42.594 42.059 0.111 0.000 1.146 73 L HN 0.419 nan 8.230 nan 0.000 0.484 74 G N -1.681 107.296 108.800 0.294 0.000 3.044 74 G HA2 -0.000 3.960 3.960 -0.001 0.000 0.223 74 G HA3 -0.000 3.960 3.960 -0.001 0.000 0.223 74 G C 1.231 176.369 174.900 0.396 0.000 1.123 74 G CA -0.191 45.120 45.100 0.350 0.000 0.765 74 G HN 0.192 nan 8.290 nan 0.000 0.546 75 L N -0.086 121.115 121.223 -0.038 0.000 2.642 75 L HA 0.187 4.526 4.340 -0.001 0.000 0.236 75 L C 0.989 177.399 176.870 -0.767 0.000 1.169 75 L CA 1.212 55.533 54.840 -0.865 0.000 0.851 75 L CB -0.379 41.044 42.059 -1.060 0.000 0.968 75 L HN 0.289 nan 8.230 nan 0.000 0.453 76 F N -0.589 119.334 119.950 -0.045 0.000 2.746 76 F HA 0.278 4.805 4.527 0.000 0.000 0.313 76 F C 0.614 176.429 175.800 0.024 0.000 1.095 76 F CA -0.445 57.547 58.000 -0.014 0.000 1.224 76 F CB 0.671 39.660 39.000 -0.018 0.000 1.060 76 F HN 0.003 nan 8.300 nan 0.000 0.584 77 E N 0.480 120.794 120.200 0.189 0.000 2.275 77 E HA 0.248 4.597 4.350 -0.001 0.000 0.270 77 E C -1.100 175.576 176.600 0.128 0.000 0.882 77 E CA -0.878 55.605 56.400 0.138 0.000 0.758 77 E CB 2.193 31.967 29.700 0.124 0.000 1.195 77 E HN -0.166 nan 8.360 nan 0.000 0.419 78 E N 0.664 120.922 120.200 0.097 0.000 2.217 78 E HA 0.323 4.673 4.350 -0.001 0.000 0.279 78 E C 0.515 177.153 176.600 0.063 0.000 1.068 78 E CA 0.902 57.354 56.400 0.086 0.000 0.882 78 E CB 0.477 30.216 29.700 0.064 0.000 1.039 78 E HN 0.750 nan 8.360 nan 0.000 0.418 79 G N 3.355 112.188 108.800 0.055 0.000 2.148 79 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.157 79 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.157 79 G C 0.260 175.176 174.900 0.027 0.000 1.012 79 G CA -0.150 44.968 45.100 0.029 0.000 0.677 79 G HN 0.485 nan 8.290 nan 0.000 0.506 80 Q N 0.260 120.087 119.800 0.045 0.000 2.316 80 Q HA 0.664 5.003 4.340 -0.001 0.000 0.215 80 Q C 0.585 176.590 176.000 0.008 0.000 1.020 80 Q CA 0.068 55.895 55.803 0.040 0.000 0.970 80 Q CB 0.634 29.419 28.738 0.078 0.000 1.187 80 Q HN 0.542 nan 8.270 nan 0.000 0.546 81 E N 0.480 120.678 120.200 -0.003 0.000 2.235 81 E HA 0.388 4.738 4.350 -0.001 0.000 0.265 81 E C -0.800 175.779 176.600 -0.035 0.000 0.940 81 E CA -1.071 55.308 56.400 -0.034 0.000 0.819 81 E CB 1.151 30.822 29.700 -0.049 0.000 1.206 81 E HN 0.246 nan 8.360 nan 0.000 0.409 82 R N 1.127 121.586 120.500 -0.067 0.000 2.401 82 R HA 0.041 4.380 4.340 -0.001 0.000 0.299 82 R C 0.909 177.151 176.300 -0.096 0.000 1.064 82 R CA 0.049 56.107 56.100 -0.071 0.000 1.000 82 R CB 0.301 30.535 30.300 -0.109 0.000 0.973 82 R HN 0.645 nan 8.270 nan 0.000 0.438 83 S N 0.709 116.377 115.700 -0.052 0.000 2.607 83 S HA 0.221 4.691 4.470 -0.001 0.000 0.224 83 S C 0.629 175.198 174.600 -0.052 0.000 0.969 83 S CA 0.245 58.418 58.200 -0.046 0.000 0.927 83 S CB 0.217 63.411 63.200 -0.010 0.000 0.772 83 S HN 0.722 nan 8.310 nan 0.000 0.533 84 A N -0.405 122.364 122.820 -0.084 0.000 2.569 84 A HA 0.460 4.779 4.320 -0.001 0.000 0.292 84 A C -1.182 176.374 177.584 -0.046 0.000 1.032 84 A CA -0.903 51.116 52.037 -0.029 0.000 0.669 84 A CB -0.122 18.899 19.000 0.037 0.000 1.290 84 A HN 0.315 nan 8.150 nan 0.000 0.422 85 W N 0.895 122.190 121.300 -0.007 0.000 2.137 85 W HA 0.483 5.143 4.660 -0.001 0.000 0.344 85 W C -0.614 175.867 176.519 -0.062 0.000 1.286 85 W CA 0.351 57.679 57.345 -0.027 0.000 1.240 85 W CB 1.511 30.965 29.460 -0.011 0.000 1.141 85 W HN 0.516 nan 8.180 nan 0.000 0.579 86 V N 4.110 124.098 119.914 0.123 0.000 2.567 86 V HA 0.357 4.476 4.120 -0.001 0.000 0.298 86 V C -0.330 175.749 176.094 -0.026 0.000 1.047 86 V CA -0.974 61.327 62.300 0.001 0.000 0.880 86 V CB 1.858 33.614 31.823 -0.110 0.000 1.009 86 V HN 0.477 nan 8.190 nan 0.000 0.429 87 R N 3.651 124.144 120.500 -0.012 0.000 2.502 87 R HA 0.755 5.095 4.340 -0.001 0.000 0.300 87 R C -0.001 176.275 176.300 -0.040 0.000 0.984 87 R CA -0.410 55.673 56.100 -0.029 0.000 0.882 87 R CB 1.745 32.046 30.300 0.002 0.000 1.180 87 R HN 0.896 nan 8.270 nan 0.000 0.444 88 A N 3.779 126.556 122.820 -0.072 0.000 2.566 88 A HA -0.024 4.296 4.320 -0.001 0.000 0.245 88 A C 0.744 178.317 177.584 -0.019 0.000 1.056 88 A CA 0.389 52.395 52.037 -0.052 0.000 0.757 88 A CB 0.267 19.245 19.000 -0.038 0.000 0.979 88 A HN 0.972 nan 8.150 nan 0.000 0.508 89 K N 0.741 121.129 120.400 -0.019 0.000 2.361 89 K HA 0.016 4.336 4.320 -0.001 0.000 0.196 89 K C 0.747 177.329 176.600 -0.031 0.000 1.039 89 K CA 1.392 57.663 56.287 -0.026 0.000 1.001 89 K CB 0.045 32.511 32.500 -0.056 0.000 0.795 89 K HN 0.992 nan 8.250 nan 0.000 0.495 90 T N -4.046 110.496 114.554 -0.021 0.000 2.598 90 T HA 0.567 4.917 4.350 -0.001 0.000 0.289 90 T C -1.201 173.505 174.700 0.011 0.000 1.056 90 T CA -0.914 61.179 62.100 -0.011 0.000 1.088 90 T CB 1.038 69.895 68.868 -0.019 0.000 1.519 90 T HN -0.077 nan 8.240 nan 0.000 0.488 91 A N 0.033 122.865 122.820 0.020 0.000 2.289 91 A HA 0.659 4.979 4.320 -0.001 0.000 0.298 91 A C 0.210 177.826 177.584 0.053 0.000 1.208 91 A CA -0.691 51.374 52.037 0.047 0.000 0.845 91 A CB -0.708 18.317 19.000 0.042 0.000 1.125 91 A HN 0.983 nan 8.150 nan 0.000 0.517 92 C N 0.939 120.291 119.300 0.087 0.000 2.505 92 C HA 0.736 5.195 4.460 -0.001 0.000 0.358 92 C C 0.293 175.367 174.990 0.139 0.000 1.226 92 C CA -0.695 58.371 59.018 0.082 0.000 1.900 92 C CB 1.270 29.033 27.740 0.038 0.000 2.306 92 C HN 0.881 nan 8.230 nan 0.000 0.512 93 E N 0.600 120.869 120.200 0.116 0.000 2.191 93 E HA 0.626 4.975 4.350 -0.001 0.000 0.263 93 E C -1.710 174.989 176.600 0.166 0.000 0.881 93 E CA -0.106 56.380 56.400 0.143 0.000 0.757 93 E CB 1.612 31.366 29.700 0.091 0.000 1.147 93 E HN 0.518 nan 8.360 nan 0.000 0.414 94 V N 2.444 122.518 119.914 0.267 0.000 2.588 94 V HA 0.616 4.736 4.120 -0.001 0.000 0.304 94 V C -0.303 175.983 176.094 0.319 0.000 1.042 94 V CA -0.789 61.682 62.300 0.285 0.000 0.877 94 V CB 1.628 33.644 31.823 0.321 0.000 0.996 94 V HN 0.764 nan 8.190 nan 0.000 0.425 95 A N 4.311 127.286 122.820 0.257 0.000 2.312 95 A HA 0.895 5.215 4.320 -0.001 0.000 0.326 95 A C -0.215 177.449 177.584 0.133 0.000 1.172 95 A CA -0.540 51.596 52.037 0.165 0.000 0.821 95 A CB 0.833 19.864 19.000 0.052 0.000 1.166 95 A HN 0.952 nan 8.150 nan 0.000 0.493 96 E N 0.936 121.165 120.200 0.048 0.000 2.343 96 E HA 0.631 4.981 4.350 -0.001 0.000 0.270 96 E C -0.984 175.603 176.600 -0.022 0.000 0.895 96 E CA -0.785 55.563 56.400 -0.086 0.000 0.767 96 E CB 1.291 30.812 29.700 -0.298 0.000 1.248 96 E HN 0.297 nan 8.360 nan 0.000 0.440 97 I N 0.249 120.818 120.570 -0.001 0.000 3.650 97 I HA 0.215 4.384 4.170 -0.001 0.000 0.261 97 I C -0.177 175.993 176.117 0.089 0.000 1.154 97 I CA 0.430 61.764 61.300 0.056 0.000 1.418 97 I CB -0.022 38.067 38.000 0.149 0.000 1.539 97 I HN 0.830 nan 8.210 nan 0.000 0.449 98 S N -0.911 114.853 115.700 0.107 0.000 2.747 98 S HA -0.030 4.439 4.470 -0.001 0.000 0.480 98 S C 0.104 174.862 174.600 0.263 0.000 0.727 98 S CA -0.689 57.583 58.200 0.120 0.000 1.504 98 S CB -1.386 61.863 63.200 0.083 0.000 1.105 98 S HN 0.175 nan 8.310 nan 0.000 0.344 99 Y N 2.808 123.116 120.300 0.013 0.000 1.977 99 Y HA -0.210 4.340 4.550 -0.000 0.000 0.264 99 Y C 2.644 178.584 175.900 0.066 0.000 1.167 99 Y CA 2.256 60.375 58.100 0.031 0.000 1.102 99 Y CB -1.114 37.343 38.460 -0.005 0.000 0.948 99 Y HN 0.892 nan 8.280 nan 0.000 0.489 100 K N -0.395 120.134 120.400 0.216 0.000 2.097 100 K HA -0.282 4.037 4.320 -0.001 0.000 0.214 100 K C 2.209 178.865 176.600 0.093 0.000 1.052 100 K CA 1.944 58.301 56.287 0.116 0.000 0.932 100 K CB -0.207 32.340 32.500 0.079 0.000 0.716 100 K HN 0.037 nan 8.250 nan 0.000 0.455 101 K N 0.602 121.066 120.400 0.107 0.000 2.002 101 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 101 K C 1.963 178.612 176.600 0.081 0.000 1.048 101 K CA 1.344 57.670 56.287 0.065 0.000 0.930 101 K CB -0.603 31.932 32.500 0.059 0.000 0.714 101 K HN 0.063 nan 8.250 nan 0.000 0.438 102 F N 1.909 121.854 119.950 -0.008 0.000 2.091 102 F HA -0.231 4.296 4.527 -0.001 0.000 0.299 102 F C 2.286 178.055 175.800 -0.051 0.000 1.103 102 F CA 1.750 59.737 58.000 -0.020 0.000 1.228 102 F CB -0.211 38.770 39.000 -0.032 0.000 0.984 102 F HN 0.043 nan 8.300 nan 0.000 0.477 103 R N -0.389 120.127 120.500 0.027 0.000 2.154 103 R HA -0.242 4.097 4.340 -0.001 0.000 0.248 103 R C 2.215 178.454 176.300 -0.102 0.000 1.155 103 R CA 1.917 57.975 56.100 -0.070 0.000 0.979 103 R CB -0.448 29.837 30.300 -0.024 0.000 0.869 103 R HN 0.471 nan 8.270 nan 0.000 0.452 104 Q N 0.015 119.768 119.800 -0.079 0.000 2.137 104 Q HA 0.008 4.347 4.340 -0.001 0.000 0.198 104 Q C 1.848 177.804 176.000 -0.074 0.000 0.960 104 Q CA 0.779 56.543 55.803 -0.065 0.000 0.847 104 Q CB 0.172 28.880 28.738 -0.049 0.000 0.915 104 Q HN 0.322 nan 8.270 nan 0.000 0.448 105 L N 0.393 121.523 121.223 -0.154 0.000 2.549 105 L HA -0.128 4.211 4.340 -0.001 0.000 0.229 105 L C 1.697 178.560 176.870 -0.013 0.000 1.158 105 L CA 0.507 55.306 54.840 -0.068 0.000 0.842 105 L CB -0.151 41.707 42.059 -0.336 0.000 0.952 105 L HN 0.282 nan 8.230 nan 0.000 0.452 106 I N -1.524 118.931 120.570 -0.191 0.000 2.522 106 I HA -0.146 4.024 4.170 -0.001 0.000 0.240 106 I C 2.400 178.473 176.117 -0.073 0.000 1.078 106 I CA 0.283 61.477 61.300 -0.176 0.000 1.422 106 I CB -0.226 37.637 38.000 -0.229 0.000 1.188 106 I HN 0.170 nan 8.210 nan 0.000 0.442 107 Q N 0.682 120.446 119.800 -0.060 0.000 2.082 107 Q HA -0.222 4.117 4.340 -0.001 0.000 0.211 107 Q C 2.342 178.323 176.000 -0.031 0.000 1.002 107 Q CA 1.647 57.428 55.803 -0.036 0.000 0.868 107 Q CB -1.157 27.566 28.738 -0.025 0.000 0.931 107 Q HN 0.365 nan 8.270 nan 0.000 0.414 108 V N 0.945 120.854 119.914 -0.009 0.000 2.759 108 V HA -0.128 3.991 4.120 -0.001 0.000 0.256 108 V C 1.026 177.061 176.094 -0.098 0.000 1.080 108 V CA 1.418 63.707 62.300 -0.018 0.000 1.101 108 V CB -0.454 31.404 31.823 0.058 0.000 0.698 108 V HN 0.502 nan 8.190 nan 0.000 0.477 109 N N -0.523 118.128 118.700 -0.081 0.000 2.946 109 N HA 0.116 4.855 4.740 -0.001 0.000 0.213 109 N C -2.328 173.140 175.510 -0.070 0.000 1.440 109 N CA -0.622 52.325 53.050 -0.173 0.000 0.745 109 N CB 1.439 39.618 38.487 -0.514 0.000 1.471 109 N HN 0.017 nan 8.380 nan 0.000 0.569 110 P HA -0.125 nan 4.420 nan 0.000 0.234 110 P C 0.538 177.816 177.300 -0.036 0.000 1.162 110 P CA 0.912 63.981 63.100 -0.052 0.000 0.759 110 P CB 0.405 32.080 31.700 -0.042 0.000 0.813 111 D N 0.527 120.908 120.400 -0.032 0.000 2.091 111 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 111 D C 1.728 178.038 176.300 0.017 0.000 0.980 111 D CA 0.561 54.557 54.000 -0.008 0.000 0.831 111 D CB -0.895 39.897 40.800 -0.013 0.000 0.987 111 D HN -0.019 nan 8.370 nan 0.000 0.460 112 I N 0.403 121.001 120.570 0.047 0.000 2.908 112 I HA -0.115 4.055 4.170 -0.001 0.000 0.271 112 I C 1.734 177.853 176.117 0.002 0.000 1.275 112 I CA 0.808 62.137 61.300 0.049 0.000 1.446 112 I CB -0.162 37.895 38.000 0.094 0.000 1.092 112 I HN 0.204 nan 8.210 nan 0.000 0.482 113 L N -0.992 120.215 121.223 -0.027 0.000 2.567 113 L HA 0.057 4.397 4.340 -0.001 0.000 0.225 113 L C 1.961 178.837 176.870 0.011 0.000 1.119 113 L CA 0.042 54.883 54.840 0.001 0.000 0.871 113 L CB -0.022 42.023 42.059 -0.023 0.000 1.036 113 L HN 0.196 nan 8.230 nan 0.000 0.459 114 M N -0.730 118.871 119.600 0.001 0.000 2.121 114 M HA -0.097 4.382 4.480 -0.001 0.000 0.250 114 M C 2.147 178.439 176.300 -0.012 0.000 1.120 114 M CA 1.215 56.515 55.300 0.001 0.000 1.141 114 M CB -1.086 31.518 32.600 0.007 0.000 1.254 114 M HN 0.109 nan 8.290 nan 0.000 0.433 115 R N 0.533 121.038 120.500 0.009 0.000 2.265 115 R HA -0.275 4.065 4.340 -0.001 0.000 0.256 115 R C 2.222 178.494 176.300 -0.047 0.000 1.120 115 R CA 2.429 58.546 56.100 0.029 0.000 0.956 115 R CB -0.894 29.472 30.300 0.111 0.000 0.925 115 R HN 0.367 nan 8.270 nan 0.000 0.448 116 L N 0.030 121.128 121.223 -0.208 0.000 1.944 116 L HA -0.237 4.102 4.340 -0.001 0.000 0.218 116 L C 2.100 178.866 176.870 -0.174 0.000 1.075 116 L CA 2.342 56.926 54.840 -0.427 0.000 0.767 116 L CB -0.400 41.293 42.059 -0.610 0.000 0.890 116 L HN 0.245 nan 8.230 nan 0.000 0.434 117 S N -0.065 115.584 115.700 -0.085 0.000 2.462 117 S HA -0.160 4.310 4.470 -0.001 0.000 0.243 117 S C 1.698 176.275 174.600 -0.039 0.000 1.003 117 S CA 1.017 59.192 58.200 -0.042 0.000 0.970 117 S CB -0.437 62.757 63.200 -0.011 0.000 0.762 117 S HN 0.662 nan 8.310 nan 0.000 0.510 118 A N 0.461 123.264 122.820 -0.029 0.000 2.178 118 A HA 0.116 4.435 4.320 -0.001 0.000 0.211 118 A C 2.032 179.614 177.584 -0.003 0.000 1.157 118 A CA 0.107 52.138 52.037 -0.010 0.000 0.780 118 A CB -0.071 18.933 19.000 0.006 0.000 0.828 118 A HN 0.451 nan 8.150 nan 0.000 0.476 119 Q N -0.633 119.159 119.800 -0.012 0.000 2.036 119 Q HA -0.005 4.335 4.340 -0.001 0.000 0.195 119 Q C 2.057 178.055 176.000 -0.002 0.000 0.971 119 Q CA 1.296 57.104 55.803 0.008 0.000 0.826 119 Q CB -0.277 28.468 28.738 0.012 0.000 0.896 119 Q HN 0.667 nan 8.270 nan 0.000 0.449 120 M N 0.724 120.311 119.600 -0.022 0.000 2.144 120 M HA -0.228 4.252 4.480 -0.001 0.000 0.260 120 M C 2.374 178.659 176.300 -0.026 0.000 1.067 120 M CA 1.393 56.678 55.300 -0.025 0.000 1.095 120 M CB -0.641 31.931 32.600 -0.046 0.000 1.365 120 M HN 0.251 nan 8.290 nan 0.000 0.406 121 A N 1.028 123.832 122.820 -0.028 0.000 1.870 121 A HA -0.335 3.985 4.320 -0.001 0.000 0.219 121 A C 2.047 179.623 177.584 -0.014 0.000 1.286 121 A CA 2.811 54.834 52.037 -0.024 0.000 0.682 121 A CB -1.000 17.991 19.000 -0.015 0.000 0.844 121 A HN 0.454 nan 8.150 nan 0.000 0.460 122 R N -0.294 120.204 120.500 -0.003 0.000 2.094 122 R HA -0.154 4.186 4.340 -0.001 0.000 0.239 122 R C 2.358 178.659 176.300 0.001 0.000 1.137 122 R CA 2.227 58.329 56.100 0.004 0.000 0.943 122 R CB -0.523 29.785 30.300 0.014 0.000 0.850 122 R HN 0.618 nan 8.270 nan 0.000 0.433 123 R N 0.050 120.551 120.500 0.002 0.000 2.133 123 R HA -0.188 4.152 4.340 -0.001 0.000 0.247 123 R C 2.405 178.699 176.300 -0.010 0.000 1.151 123 R CA 1.842 57.942 56.100 -0.001 0.000 0.971 123 R CB -0.675 29.627 30.300 0.003 0.000 0.866 123 R HN 0.343 nan 8.270 nan 0.000 0.447 124 L N 0.804 122.018 121.223 -0.016 0.000 2.044 124 L HA -0.190 4.150 4.340 -0.001 0.000 0.205 124 L C 2.178 179.038 176.870 -0.017 0.000 1.075 124 L CA 1.359 56.186 54.840 -0.021 0.000 0.747 124 L CB -0.129 41.912 42.059 -0.031 0.000 0.903 124 L HN 0.190 nan 8.230 nan 0.000 0.435 125 Q N -0.649 119.144 119.800 -0.012 0.000 2.112 125 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 125 Q C 2.120 178.118 176.000 -0.004 0.000 0.987 125 Q CA 2.139 57.938 55.803 -0.006 0.000 0.858 125 Q CB -0.436 28.302 28.738 -0.001 0.000 0.905 125 Q HN 0.459 nan 8.270 nan 0.000 0.420 126 V N 0.375 120.286 119.914 -0.004 0.000 2.244 126 V HA -0.238 3.882 4.120 -0.001 0.000 0.244 126 V C 2.170 178.256 176.094 -0.012 0.000 1.042 126 V CA 2.198 64.496 62.300 -0.004 0.000 1.006 126 V CB -0.964 30.858 31.823 -0.001 0.000 0.641 126 V HN 0.374 nan 8.190 nan 0.000 0.446 127 T N -0.558 113.986 114.554 -0.017 0.000 2.946 127 T HA -0.178 4.172 4.350 -0.001 0.000 0.271 127 T C 2.119 176.802 174.700 -0.028 0.000 1.104 127 T CA 1.638 63.723 62.100 -0.025 0.000 1.114 127 T CB -0.252 68.601 68.868 -0.025 0.000 0.867 127 T HN 0.478 nan 8.240 nan 0.000 0.513 128 S N 0.597 116.282 115.700 -0.024 0.000 2.357 128 S HA -0.073 4.396 4.470 -0.001 0.000 0.221 128 S C 2.048 176.631 174.600 -0.028 0.000 1.031 128 S CA 1.182 59.366 58.200 -0.027 0.000 0.982 128 S CB -0.189 63.000 63.200 -0.018 0.000 0.853 128 S HN 0.608 nan 8.310 nan 0.000 0.458 129 E N 0.131 120.322 120.200 -0.014 0.000 2.204 129 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 129 E C 1.944 178.533 176.600 -0.018 0.000 0.989 129 E CA 0.898 57.295 56.400 -0.005 0.000 0.824 129 E CB -0.036 29.670 29.700 0.010 0.000 0.756 129 E HN 0.235 nan 8.360 nan 0.000 0.477 130 K N 0.182 120.565 120.400 -0.028 0.000 2.009 130 K HA -0.157 4.163 4.320 -0.001 0.000 0.210 130 K C 1.876 178.443 176.600 -0.055 0.000 1.049 130 K CA 1.608 57.874 56.287 -0.036 0.000 0.929 130 K CB -0.499 31.976 32.500 -0.041 0.000 0.714 130 K HN 0.029 nan 8.250 nan 0.000 0.440 131 V N -0.029 119.843 119.914 -0.070 0.000 2.380 131 V HA -0.228 3.892 4.120 -0.001 0.000 0.251 131 V C 2.266 178.254 176.094 -0.177 0.000 1.063 131 V CA 2.180 64.415 62.300 -0.109 0.000 1.055 131 V CB -1.134 30.625 31.823 -0.105 0.000 0.657 131 V HN 0.558 nan 8.190 nan 0.000 0.455 132 G N -0.681 108.026 108.800 -0.154 0.000 2.494 132 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.216 132 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.216 132 G C 1.342 176.201 174.900 -0.068 0.000 1.140 132 G CA 0.594 45.564 45.100 -0.218 0.000 0.801 132 G HN 0.610 nan 8.290 nan 0.000 0.536 133 N N -0.260 118.435 118.700 -0.008 0.000 2.376 133 N HA 0.135 4.875 4.740 -0.001 0.000 0.177 133 N C 1.974 177.496 175.510 0.019 0.000 1.024 133 N CA -0.043 53.035 53.050 0.047 0.000 0.893 133 N CB 0.082 38.587 38.487 0.029 0.000 0.980 133 N HN 0.191 nan 8.380 nan 0.000 0.439 134 L N 0.510 121.708 121.223 -0.041 0.000 2.095 134 L HA 0.017 4.357 4.340 -0.001 0.000 0.204 134 L C 2.175 179.011 176.870 -0.057 0.000 1.080 134 L CA 0.685 55.498 54.840 -0.045 0.000 0.759 134 L CB -0.075 41.948 42.059 -0.060 0.000 0.914 134 L HN 0.144 nan 8.230 nan 0.000 0.439 135 A N -1.735 120.995 122.820 -0.151 0.000 2.147 135 A HA -0.015 4.304 4.320 -0.001 0.000 0.211 135 A C 1.621 179.202 177.584 -0.006 0.000 1.160 135 A CA 0.451 52.392 52.037 -0.159 0.000 0.781 135 A CB -0.161 18.644 19.000 -0.325 0.000 0.842 135 A HN 0.329 nan 8.150 nan 0.000 0.475 136 F N -0.223 119.725 119.950 -0.004 0.000 2.437 136 F HA 0.372 4.898 4.527 -0.002 0.000 0.288 136 F C 0.806 176.604 175.800 -0.002 0.000 1.085 136 F CA -0.436 57.562 58.000 -0.003 0.000 1.430 136 F CB -0.422 38.576 39.000 -0.003 0.000 1.120 136 F HN -0.038 nan 8.300 nan 0.000 0.556 137 L N 0.650 121.990 121.223 0.196 0.000 2.375 137 L HA 0.338 4.678 4.340 -0.001 0.000 0.268 137 L C -0.119 176.791 176.870 0.067 0.000 1.058 137 L CA -1.149 53.756 54.840 0.107 0.000 0.803 137 L CB 0.669 42.779 42.059 0.085 0.000 1.212 137 L HN 0.006 nan 8.230 nan 0.000 0.451 138 D N 0.094 120.522 120.400 0.047 0.000 2.294 138 D HA 0.059 4.699 4.640 -0.001 0.000 0.250 138 D C 0.998 177.312 176.300 0.025 0.000 1.058 138 D CA -0.651 53.368 54.000 0.032 0.000 0.950 138 D CB 2.301 43.116 40.800 0.025 0.000 1.158 138 D HN 0.238 nan 8.370 nan 0.000 0.453 139 V N 1.762 121.687 119.914 0.018 0.000 2.313 139 V HA -0.337 3.782 4.120 -0.001 0.000 0.253 139 V C 2.101 178.204 176.094 0.015 0.000 1.070 139 V CA 2.845 65.153 62.300 0.013 0.000 1.057 139 V CB -0.536 31.293 31.823 0.010 0.000 0.653 139 V HN 0.753 nan 8.190 nan 0.000 0.450 140 T N -0.232 114.331 114.554 0.015 0.000 2.520 140 T HA -0.126 4.223 4.350 -0.001 0.000 0.258 140 T C 1.728 176.439 174.700 0.018 0.000 1.125 140 T CA 1.768 63.877 62.100 0.015 0.000 1.206 140 T CB -1.213 67.663 68.868 0.014 0.000 0.864 140 T HN 0.676 nan 8.240 nan 0.000 0.400 141 G N 1.532 110.345 108.800 0.020 0.000 2.728 141 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.224 141 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.224 141 G C 1.549 176.465 174.900 0.025 0.000 1.123 141 G CA 1.265 46.380 45.100 0.024 0.000 0.755 141 G HN 0.492 nan 8.290 nan 0.000 0.622 142 R N -0.473 120.041 120.500 0.024 0.000 2.307 142 R HA 0.266 4.606 4.340 -0.001 0.000 0.199 142 R C 2.126 178.435 176.300 0.016 0.000 1.000 142 R CA 0.273 56.385 56.100 0.020 0.000 1.023 142 R CB -0.060 30.249 30.300 0.015 0.000 0.908 142 R HN 0.455 nan 8.270 nan 0.000 0.473 143 I N -0.765 119.816 120.570 0.017 0.000 3.039 143 I HA 0.003 4.172 4.170 -0.001 0.000 0.270 143 I C 2.283 178.411 176.117 0.019 0.000 1.150 143 I CA 0.328 61.638 61.300 0.017 0.000 1.448 143 I CB -0.106 37.904 38.000 0.015 0.000 1.197 143 I HN 0.069 nan 8.210 nan 0.000 0.450 144 A N 0.399 123.231 122.820 0.018 0.000 1.877 144 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 144 A C 2.199 179.795 177.584 0.021 0.000 1.186 144 A CA 1.473 53.521 52.037 0.019 0.000 0.620 144 A CB -0.455 18.555 19.000 0.017 0.000 0.822 144 A HN 0.340 nan 8.150 nan 0.000 0.443 145 Q N -0.723 119.090 119.800 0.022 0.000 2.297 145 Q HA -0.070 4.269 4.340 -0.001 0.000 0.204 145 Q C 1.941 177.955 176.000 0.023 0.000 0.962 145 Q CA 1.674 57.491 55.803 0.023 0.000 0.879 145 Q CB -0.495 28.258 28.738 0.025 0.000 0.947 145 Q HN 0.674 nan 8.270 nan 0.000 0.462 146 T N 0.856 115.423 114.554 0.023 0.000 2.937 146 T HA -0.017 4.332 4.350 -0.001 0.000 0.260 146 T C 1.699 176.420 174.700 0.035 0.000 1.051 146 T CA 0.124 62.240 62.100 0.026 0.000 1.141 146 T CB 0.124 69.006 68.868 0.023 0.000 0.879 146 T HN 0.050 nan 8.240 nan 0.000 0.459 147 L N 1.378 122.618 121.223 0.029 0.000 2.017 147 L HA 0.062 4.401 4.340 -0.001 0.000 0.208 147 L C 2.268 179.156 176.870 0.029 0.000 1.073 147 L CA 1.471 56.328 54.840 0.029 0.000 0.745 147 L CB -1.400 40.672 42.059 0.021 0.000 0.894 147 L HN 0.282 nan 8.230 nan 0.000 0.432 148 L N -0.732 120.507 121.223 0.027 0.000 2.056 148 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 148 L C 2.298 179.187 176.870 0.032 0.000 1.078 148 L CA 1.444 56.300 54.840 0.026 0.000 0.749 148 L CB -0.345 41.729 42.059 0.024 0.000 0.901 148 L HN 0.299 nan 8.230 nan 0.000 0.433 149 N N 0.040 118.762 118.700 0.035 0.000 2.060 149 N HA -0.262 4.478 4.740 -0.001 0.000 0.195 149 N C 1.802 177.346 175.510 0.057 0.000 1.028 149 N CA 2.175 55.250 53.050 0.042 0.000 0.861 149 N CB -0.280 38.231 38.487 0.040 0.000 1.029 149 N HN 0.396 nan 8.380 nan 0.000 0.428 150 L N -0.624 120.638 121.223 0.064 0.000 2.095 150 L HA 0.070 4.410 4.340 -0.001 0.000 0.204 150 L C 2.189 179.085 176.870 0.043 0.000 1.080 150 L CA 0.812 55.696 54.840 0.072 0.000 0.759 150 L CB -0.600 41.508 42.059 0.083 0.000 0.914 150 L HN 0.183 nan 8.230 nan 0.000 0.439 151 A N 1.129 123.969 122.820 0.034 0.000 2.214 151 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 151 A C 1.128 178.727 177.584 0.025 0.000 1.167 151 A CA 1.921 53.972 52.037 0.024 0.000 0.670 151 A CB -0.637 18.375 19.000 0.021 0.000 0.797 151 A HN 0.552 nan 8.150 nan 0.000 0.477 152 K N -0.809 119.609 120.400 0.030 0.000 3.253 152 K HA 0.532 4.851 4.320 -0.001 0.000 0.174 152 K C -0.463 176.156 176.600 0.032 0.000 1.071 152 K CA -0.301 56.003 56.287 0.029 0.000 0.836 152 K CB 0.354 32.871 32.500 0.029 0.000 0.922 152 K HN 0.326 nan 8.250 nan 0.000 0.565 153 Q N 0.686 120.503 119.800 0.029 0.000 2.528 153 Q HA 0.431 4.770 4.340 -0.001 0.000 0.289 153 Q C -2.467 173.542 176.000 0.014 0.000 1.091 153 Q CA -2.730 53.090 55.803 0.029 0.000 0.797 153 Q CB 2.201 30.964 28.738 0.041 0.000 1.466 153 Q HN 0.047 nan 8.270 nan 0.000 0.436 154 P HA -0.021 nan 4.420 nan 0.000 0.240 154 P C -1.127 176.165 177.300 -0.013 0.000 1.594 154 P CA 1.089 64.190 63.100 0.002 0.000 1.184 154 P CB -0.156 31.546 31.700 0.003 0.000 1.915 155 D N -0.090 120.304 120.400 -0.011 0.000 4.365 155 D HA -0.055 4.584 4.640 -0.001 0.000 0.141 155 D C -0.456 175.837 176.300 -0.013 0.000 0.466 155 D CA -0.235 53.752 54.000 -0.021 0.000 0.609 155 D CB -0.941 39.830 40.800 -0.049 0.000 1.660 155 D HN 0.148 nan 8.370 nan 0.000 0.093 156 A N 1.491 124.311 122.820 0.000 0.000 2.910 156 A HA 0.635 4.955 4.320 -0.001 0.000 0.316 156 A C 0.424 178.019 177.584 0.018 0.000 1.493 156 A CA -0.435 51.608 52.037 0.009 0.000 1.150 156 A CB -0.166 18.843 19.000 0.015 0.000 1.159 156 A HN 0.156 nan 8.150 nan 0.000 0.526 157 M N 1.787 121.398 119.600 0.018 0.000 2.235 157 M HA 0.041 4.520 4.480 -0.001 0.000 0.336 157 M C 1.322 177.649 176.300 0.044 0.000 1.146 157 M CA 0.799 56.114 55.300 0.026 0.000 1.018 157 M CB 0.001 32.616 32.600 0.024 0.000 1.694 157 M HN 0.704 nan 8.290 nan 0.000 0.451 158 T N 2.130 116.708 114.554 0.041 0.000 2.794 158 T HA 0.212 4.562 4.350 -0.001 0.000 0.296 158 T C -0.309 174.439 174.700 0.081 0.000 0.949 158 T CA -0.659 61.476 62.100 0.058 0.000 1.101 158 T CB 0.174 69.065 68.868 0.037 0.000 0.905 158 T HN 0.638 nan 8.240 nan 0.000 0.516 159 H N 4.997 124.065 119.070 -0.003 0.000 2.479 159 H HA 0.339 4.895 4.556 -0.001 0.000 0.335 159 H C -1.677 173.647 175.328 -0.006 0.000 1.142 159 H CA -2.179 53.863 56.048 -0.010 0.000 1.234 159 H CB 2.173 31.925 29.762 -0.016 0.000 1.503 159 H HN 0.433 nan 8.280 nan 0.000 0.510 160 P HA -0.190 nan 4.420 nan 0.000 0.220 160 P C -0.390 177.005 177.300 0.158 0.000 1.155 160 P CA 1.426 64.523 63.100 -0.005 0.000 0.880 160 P CB 0.272 31.906 31.700 -0.110 0.000 0.790 161 D N -1.115 119.517 120.400 0.386 0.000 2.471 161 D HA 0.407 5.047 4.640 -0.001 0.000 0.245 161 D C 0.994 177.367 176.300 0.122 0.000 1.116 161 D CA -0.100 54.029 54.000 0.215 0.000 0.853 161 D CB 1.885 42.797 40.800 0.187 0.000 1.123 161 D HN 0.233 nan 8.370 nan 0.000 0.540 162 G N 2.502 111.353 108.800 0.084 0.000 2.588 162 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.273 162 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.273 162 G C -0.027 174.906 174.900 0.054 0.000 1.211 162 G CA 0.906 46.030 45.100 0.040 0.000 0.958 162 G HN 0.951 nan 8.290 nan 0.000 0.543 163 M N -1.847 117.765 119.600 0.021 0.000 3.015 163 M HA 0.574 5.053 4.480 -0.001 0.000 0.272 163 M C -1.185 175.125 176.300 0.017 0.000 1.085 163 M CA -0.608 54.725 55.300 0.054 0.000 0.795 163 M CB 1.654 34.280 32.600 0.044 0.000 1.632 163 M HN 0.813 nan 8.290 nan 0.000 0.535 164 Q N 2.035 121.865 119.800 0.050 0.000 2.509 164 Q HA 0.468 4.807 4.340 -0.001 0.000 0.230 164 Q C -1.113 174.898 176.000 0.018 0.000 1.089 164 Q CA -0.540 55.283 55.803 0.033 0.000 0.901 164 Q CB 0.689 29.471 28.738 0.072 0.000 1.208 164 Q HN 0.594 nan 8.270 nan 0.000 0.529 165 I N 2.741 123.315 120.570 0.006 0.000 2.823 165 I HA 0.108 4.278 4.170 -0.001 0.000 0.290 165 I C 0.106 176.223 176.117 0.000 0.000 1.091 165 I CA 0.132 61.434 61.300 0.002 0.000 1.365 165 I CB 1.261 39.265 38.000 0.007 0.000 1.427 165 I HN 0.507 nan 8.210 nan 0.000 0.583 166 K N 5.027 125.420 120.400 -0.011 0.000 2.572 166 K HA 0.588 4.908 4.320 -0.001 0.000 0.244 166 K C -1.583 175.005 176.600 -0.020 0.000 0.965 166 K CA -0.202 56.077 56.287 -0.014 0.000 0.943 166 K CB 0.635 33.122 32.500 -0.021 0.000 1.154 166 K HN 0.437 nan 8.250 nan 0.000 0.447 167 I N 1.825 122.391 120.570 -0.007 0.000 3.006 167 I HA 0.451 4.620 4.170 -0.001 0.000 0.306 167 I C -1.018 175.100 176.117 0.001 0.000 1.250 167 I CA -0.209 61.092 61.300 0.001 0.000 0.996 167 I CB 2.498 40.513 38.000 0.024 0.000 1.261 167 I HN 0.710 nan 8.210 nan 0.000 0.442 168 T N 1.553 116.111 114.554 0.006 0.000 2.929 168 T HA 0.469 4.818 4.350 -0.001 0.000 0.284 168 T C 0.971 175.676 174.700 0.008 0.000 1.014 168 T CA -0.402 61.698 62.100 -0.001 0.000 1.051 168 T CB 1.384 70.249 68.868 -0.004 0.000 1.028 168 T HN 0.641 nan 8.240 nan 0.000 0.485 169 R N 0.479 120.979 120.500 -0.000 0.000 2.200 169 R HA -0.081 4.258 4.340 -0.001 0.000 0.234 169 R C 2.495 178.798 176.300 0.005 0.000 1.127 169 R CA 1.554 57.655 56.100 0.003 0.000 0.989 169 R CB -0.107 30.191 30.300 -0.004 0.000 0.869 169 R HN 0.736 nan 8.270 nan 0.000 0.459 170 Q N -0.504 119.298 119.800 0.003 0.000 2.212 170 Q HA -0.071 4.268 4.340 -0.001 0.000 0.199 170 Q C 1.668 177.675 176.000 0.012 0.000 0.950 170 Q CA 0.618 56.423 55.803 0.002 0.000 0.863 170 Q CB 0.281 29.017 28.738 -0.004 0.000 0.944 170 Q HN 0.319 nan 8.270 nan 0.000 0.465 171 E N 0.804 121.021 120.200 0.028 0.000 2.031 171 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 171 E C 2.114 178.740 176.600 0.043 0.000 0.994 171 E CA 0.823 57.257 56.400 0.056 0.000 0.800 171 E CB -0.024 29.739 29.700 0.106 0.000 0.752 171 E HN 0.311 nan 8.360 nan 0.000 0.447 172 I N 0.855 121.449 120.570 0.039 0.000 2.074 172 I HA -0.283 3.887 4.170 -0.001 0.000 0.238 172 I C 2.606 178.728 176.117 0.009 0.000 1.037 172 I CA 1.855 63.171 61.300 0.027 0.000 1.301 172 I CB -1.800 36.214 38.000 0.022 0.000 1.016 172 I HN 0.173 nan 8.210 nan 0.000 0.400 173 G N 0.225 109.028 108.800 0.005 0.000 2.556 173 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.220 173 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.220 173 G C 1.549 176.442 174.900 -0.011 0.000 1.156 173 G CA 0.859 45.957 45.100 -0.003 0.000 0.766 173 G HN 0.529 nan 8.290 nan 0.000 0.583 174 Q N -0.375 119.418 119.800 -0.012 0.000 2.181 174 Q HA 0.005 4.344 4.340 -0.001 0.000 0.205 174 Q C 2.579 178.554 176.000 -0.042 0.000 0.980 174 Q CA 0.950 56.738 55.803 -0.025 0.000 0.862 174 Q CB -0.133 28.592 28.738 -0.021 0.000 0.905 174 Q HN 0.587 nan 8.270 nan 0.000 0.429 175 I N -0.757 119.787 120.570 -0.043 0.000 2.716 175 I HA -0.134 4.035 4.170 -0.001 0.000 0.259 175 I C 1.846 177.938 176.117 -0.042 0.000 1.172 175 I CA 0.393 61.653 61.300 -0.066 0.000 1.478 175 I CB 0.245 38.207 38.000 -0.063 0.000 1.104 175 I HN 0.011 nan 8.210 nan 0.000 0.439 176 V N 0.053 119.953 119.914 -0.023 0.000 2.581 176 V HA 0.234 4.353 4.120 -0.001 0.000 0.240 176 V C 1.717 177.802 176.094 -0.016 0.000 1.054 176 V CA 1.581 63.872 62.300 -0.015 0.000 1.076 176 V CB 0.232 32.053 31.823 -0.004 0.000 0.748 176 V HN 0.601 nan 8.190 nan 0.000 0.474 177 G N -0.630 108.161 108.800 -0.015 0.000 2.284 177 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.201 177 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.201 177 G C 0.462 175.356 174.900 -0.010 0.000 0.998 177 G CA 0.136 45.227 45.100 -0.015 0.000 0.651 177 G HN 0.796 nan 8.290 nan 0.000 0.489 178 C N 1.227 120.523 119.300 -0.007 0.000 2.551 178 C HA 0.935 5.394 4.460 -0.001 0.000 0.377 178 C C 1.509 176.496 174.990 -0.005 0.000 1.622 178 C CA 0.261 59.277 59.018 -0.004 0.000 1.980 178 C CB 0.869 28.608 27.740 -0.001 0.000 1.946 178 C HN 1.476 nan 8.230 nan 0.000 0.525 179 S N 0.535 116.232 115.700 -0.004 0.000 2.652 179 S HA 0.335 4.805 4.470 -0.001 0.000 0.270 179 S C 1.264 175.861 174.600 -0.004 0.000 1.243 179 S CA -0.336 57.861 58.200 -0.005 0.000 0.999 179 S CB 0.699 63.896 63.200 -0.004 0.000 0.973 179 S HN 1.009 nan 8.310 nan 0.000 0.544 180 R N 1.237 121.733 120.500 -0.005 0.000 2.096 180 R HA -0.194 4.145 4.340 -0.001 0.000 0.240 180 R C 1.188 177.486 176.300 -0.004 0.000 1.139 180 R CA 1.843 57.940 56.100 -0.005 0.000 0.952 180 R CB -1.131 29.164 30.300 -0.008 0.000 0.854 180 R HN 0.706 nan 8.270 nan 0.000 0.436 181 E N 1.260 121.458 120.200 -0.004 0.000 1.987 181 E HA -0.092 4.257 4.350 -0.001 0.000 0.200 181 E C 2.106 178.706 176.600 -0.000 0.000 0.990 181 E CA 2.038 58.436 56.400 -0.002 0.000 0.859 181 E CB -0.865 28.834 29.700 -0.002 0.000 0.805 181 E HN 0.240 nan 8.360 nan 0.000 0.499 182 T N 0.761 115.316 114.554 0.000 0.000 2.856 182 T HA -0.265 4.084 4.350 -0.001 0.000 0.260 182 T C 1.819 176.521 174.700 0.004 0.000 1.043 182 T CA 1.321 63.422 62.100 0.002 0.000 1.155 182 T CB -0.562 68.308 68.868 0.002 0.000 0.825 182 T HN -0.055 nan 8.240 nan 0.000 0.503 183 V N 0.954 120.870 119.914 0.003 0.000 2.216 183 V HA -0.110 4.010 4.120 -0.001 0.000 0.243 183 V C 2.823 178.920 176.094 0.006 0.000 1.044 183 V CA 2.249 64.552 62.300 0.005 0.000 0.995 183 V CB -1.343 30.482 31.823 0.004 0.000 0.633 183 V HN 0.597 nan 8.190 nan 0.000 0.446 184 G N -0.642 108.161 108.800 0.004 0.000 2.459 184 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 184 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 184 G C 1.664 176.568 174.900 0.006 0.000 1.183 184 G CA 0.909 46.012 45.100 0.005 0.000 0.776 184 G HN 0.442 nan 8.290 nan 0.000 0.552 185 R N -0.396 120.107 120.500 0.005 0.000 2.185 185 R HA -0.030 4.309 4.340 -0.001 0.000 0.247 185 R C 2.068 178.373 176.300 0.008 0.000 1.159 185 R CA 0.938 57.042 56.100 0.006 0.000 0.988 185 R CB -0.154 30.148 30.300 0.005 0.000 0.871 185 R HN 0.313 nan 8.270 nan 0.000 0.458 186 I N -0.367 120.207 120.570 0.008 0.000 3.783 186 I HA -0.047 4.122 4.170 -0.001 0.000 0.310 186 I C 1.440 177.564 176.117 0.011 0.000 1.274 186 I CA 0.503 61.809 61.300 0.009 0.000 1.294 186 I CB 0.023 38.029 38.000 0.009 0.000 1.051 186 I HN 0.160 nan 8.210 nan 0.000 0.435 187 L N 0.329 121.558 121.223 0.011 0.000 2.408 187 L HA 0.098 4.438 4.340 -0.001 0.000 0.215 187 L C 2.273 179.153 176.870 0.016 0.000 1.081 187 L CA 1.276 56.125 54.840 0.014 0.000 0.840 187 L CB -0.460 41.607 42.059 0.013 0.000 1.002 187 L HN -0.122 nan 8.230 nan 0.000 0.468 188 K N 0.381 120.790 120.400 0.015 0.000 1.987 188 K HA -0.224 4.096 4.320 -0.001 0.000 0.216 188 K C 2.103 178.715 176.600 0.019 0.000 1.051 188 K CA 2.605 58.903 56.287 0.018 0.000 0.942 188 K CB -0.561 31.948 32.500 0.015 0.000 0.722 188 K HN 0.476 nan 8.250 nan 0.000 0.444 189 M N -0.149 119.460 119.600 0.016 0.000 2.117 189 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 189 M C 2.029 178.340 176.300 0.017 0.000 1.065 189 M CA 1.567 56.877 55.300 0.016 0.000 1.114 189 M CB -0.990 31.618 32.600 0.012 0.000 1.361 189 M HN 0.012 nan 8.290 nan 0.000 0.408 190 L N 0.731 121.964 121.223 0.017 0.000 2.189 190 L HA -0.164 4.175 4.340 -0.001 0.000 0.214 190 L C 2.552 179.436 176.870 0.023 0.000 1.097 190 L CA 1.983 56.833 54.840 0.018 0.000 0.764 190 L CB -0.834 41.235 42.059 0.017 0.000 0.900 190 L HN 0.683 nan 8.230 nan 0.000 0.436 191 E N -1.025 119.190 120.200 0.025 0.000 2.060 191 E HA -0.184 4.165 4.350 -0.001 0.000 0.189 191 E C 1.487 178.110 176.600 0.037 0.000 0.974 191 E CA 1.021 57.441 56.400 0.033 0.000 0.808 191 E CB 0.031 29.749 29.700 0.031 0.000 0.768 191 E HN 0.461 nan 8.360 nan 0.000 0.453 192 D N 0.728 121.145 120.400 0.029 0.000 2.221 192 D HA -0.188 4.452 4.640 -0.001 0.000 0.204 192 D C 1.795 178.109 176.300 0.023 0.000 0.982 192 D CA 0.827 54.843 54.000 0.027 0.000 0.857 192 D CB -0.251 40.561 40.800 0.020 0.000 0.934 192 D HN 0.276 nan 8.370 nan 0.000 0.475 193 Q N 0.169 119.982 119.800 0.021 0.000 2.364 193 Q HA -0.103 4.237 4.340 -0.001 0.000 0.207 193 Q C -0.199 175.811 176.000 0.016 0.000 0.970 193 Q CA 0.696 56.508 55.803 0.014 0.000 0.888 193 Q CB 0.180 28.925 28.738 0.013 0.000 0.951 193 Q HN 0.136 nan 8.270 nan 0.000 0.469 194 N N -1.454 117.266 118.700 0.034 0.000 2.882 194 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 194 N C 0.232 175.784 175.510 0.069 0.000 1.079 194 N CA 0.895 53.980 53.050 0.057 0.000 0.800 194 N CB -1.585 36.914 38.487 0.021 0.000 1.124 194 N HN 0.347 nan 8.380 nan 0.000 0.557 195 L N -0.191 121.065 121.223 0.055 0.000 2.202 195 L HA 0.203 4.543 4.340 -0.001 0.000 0.205 195 L C 0.844 177.758 176.870 0.074 0.000 1.083 195 L CA 0.791 55.664 54.840 0.054 0.000 0.790 195 L CB 0.254 42.331 42.059 0.030 0.000 0.942 195 L HN 0.309 nan 8.230 nan 0.000 0.452 196 I N -5.415 115.189 120.570 0.058 0.000 3.095 196 I HA 0.521 4.691 4.170 -0.001 0.000 0.310 196 I C -0.746 175.388 176.117 0.027 0.000 1.196 196 I CA -0.496 60.823 61.300 0.031 0.000 0.985 196 I CB 2.107 40.113 38.000 0.010 0.000 1.250 196 I HN -0.368 nan 8.210 nan 0.000 0.446 197 S N 0.927 116.624 115.700 -0.005 0.000 2.548 197 S HA 0.928 5.397 4.470 -0.001 0.000 0.286 197 S C 0.050 174.654 174.600 0.006 0.000 1.098 197 S CA 0.015 58.215 58.200 0.001 0.000 0.930 197 S CB 1.820 65.003 63.200 -0.027 0.000 1.070 197 S HN 1.067 nan 8.310 nan 0.000 0.480 198 A N 1.172 124.014 122.820 0.036 0.000 3.078 198 A HA 0.691 5.010 4.320 -0.001 0.000 0.206 198 A C 0.150 177.814 177.584 0.133 0.000 1.967 198 A CA 0.165 52.234 52.037 0.055 0.000 1.845 198 A CB -0.457 18.566 19.000 0.039 0.000 1.345 198 A HN 1.200 nan 8.150 nan 0.000 0.393 199 H N -1.053 118.013 119.070 -0.007 0.000 3.371 199 H HA -0.135 4.421 4.556 -0.001 0.000 0.368 199 H C 0.957 176.282 175.328 -0.005 0.000 1.178 199 H CA 1.163 57.209 56.048 -0.005 0.000 1.191 199 H CB -1.189 28.569 29.762 -0.006 0.000 1.547 199 H HN 2.392 nan 8.280 nan 0.000 0.411 200 G N 3.428 112.093 108.800 -0.225 0.000 2.480 200 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.246 200 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.246 200 G C 0.324 175.190 174.900 -0.056 0.000 1.073 200 G CA 1.794 46.791 45.100 -0.172 0.000 0.643 200 G HN 1.039 nan 8.290 nan 0.000 0.525 201 K N -0.038 120.361 120.400 -0.002 0.000 2.495 201 K HA 0.788 5.108 4.320 -0.001 0.000 0.268 201 K C -1.172 175.445 176.600 0.029 0.000 1.008 201 K CA -0.170 56.127 56.287 0.017 0.000 0.882 201 K CB 1.266 33.785 32.500 0.032 0.000 1.443 201 K HN 0.274 nan 8.250 nan 0.000 0.447 202 T N 0.816 115.379 114.554 0.015 0.000 2.906 202 T HA 0.614 4.964 4.350 -0.001 0.000 0.295 202 T C -0.705 173.983 174.700 -0.019 0.000 1.061 202 T CA -0.586 61.517 62.100 0.005 0.000 1.000 202 T CB 1.065 69.936 68.868 0.005 0.000 1.103 202 T HN 0.477 nan 8.240 nan 0.000 0.486 203 I N 1.825 122.362 120.570 -0.055 0.000 2.406 203 I HA 0.464 4.634 4.170 -0.001 0.000 0.290 203 I C 0.036 176.094 176.117 -0.099 0.000 0.999 203 I CA -0.893 60.334 61.300 -0.123 0.000 1.124 203 I CB 1.815 39.648 38.000 -0.280 0.000 1.289 203 I HN 0.376 nan 8.210 nan 0.000 0.441 204 V N 7.616 127.486 119.914 -0.074 0.000 2.732 204 V HA 0.421 4.540 4.120 -0.001 0.000 0.297 204 V C 0.349 176.423 176.094 -0.035 0.000 1.060 204 V CA -0.199 62.081 62.300 -0.034 0.000 1.038 204 V CB 1.416 33.233 31.823 -0.011 0.000 1.003 204 V HN 0.623 nan 8.190 nan 0.000 0.481 205 V N 6.932 126.852 119.914 0.009 0.000 5.775 205 V HA -0.178 3.941 4.120 -0.001 0.000 0.276 205 V C -0.000 176.155 176.094 0.103 0.000 0.650 205 V CA 1.449 63.777 62.300 0.048 0.000 0.954 205 V CB -2.567 29.279 31.823 0.040 0.000 1.077 205 V HN 1.830 nan 8.190 nan 0.000 0.455 206 Y N -0.787 119.483 120.300 -0.051 0.000 2.505 206 Y HA -0.016 4.534 4.550 -0.001 0.000 0.077 206 Y C 0.812 176.652 175.900 -0.100 0.000 1.700 206 Y CA 1.268 59.338 58.100 -0.050 0.000 1.420 206 Y CB -0.144 38.303 38.460 -0.022 0.000 2.065 206 Y HN 1.292 nan 8.280 nan 0.000 0.254 207 G N 0.000 108.395 108.800 -0.675 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 207 G CA 0.000 44.747 45.100 -0.588 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925