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 1fem_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDCRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVC ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSC RLLNLDGTCA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELC LARQYRLIPH NGYCDGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.014 0.000 1.382 1 E CA 0.000 56.406 56.400 0.009 0.000 0.976 1 E CB 0.000 29.704 29.700 0.006 0.000 0.812 2 R N 2.875 123.386 120.500 0.018 0.000 2.458 2 R HA 0.071 4.411 4.340 0.001 0.000 0.303 2 R C -0.124 176.202 176.300 0.043 0.000 1.013 2 R CA 0.131 56.249 56.100 0.029 0.000 1.026 2 R CB -0.216 30.100 30.300 0.026 0.000 0.948 2 R HN 0.200 nan 8.270 nan 0.000 0.417 3 D N 2.126 122.555 120.400 0.048 0.000 2.401 3 D HA -0.029 4.611 4.640 0.001 0.000 0.254 3 D C 0.136 176.489 176.300 0.089 0.000 1.192 3 D CA -0.176 53.851 54.000 0.045 0.000 0.885 3 D CB 0.650 41.462 40.800 0.021 0.000 1.147 3 D HN 0.426 nan 8.370 nan 0.000 0.478 4 C N 4.610 123.945 119.300 0.059 0.000 2.693 4 C HA 0.242 4.703 4.460 0.001 0.000 0.286 4 C C 1.071 175.952 174.990 -0.181 0.000 1.277 4 C CA -0.516 58.562 59.018 0.100 0.000 1.705 4 C CB -1.310 26.513 27.740 0.138 0.000 1.879 4 C HN 0.424 nan 8.230 nan 0.000 0.607 5 R N 0.894 121.243 120.500 -0.251 0.000 2.421 5 R HA 0.129 4.470 4.340 0.001 0.000 0.305 5 R C 1.123 176.969 176.300 -0.757 0.000 1.039 5 R CA -0.147 55.749 56.100 -0.341 0.000 1.003 5 R CB 0.654 30.846 30.300 -0.180 0.000 0.959 5 R HN 0.186 nan 8.270 nan 0.000 0.427 6 V N 2.314 121.799 119.914 -0.714 0.000 2.453 6 V HA -0.299 3.822 4.120 0.001 0.000 0.252 6 V C 1.969 177.922 176.094 -0.235 0.000 1.068 6 V CA 2.360 64.210 62.300 -0.750 0.000 1.070 6 V CB -0.408 31.309 31.823 -0.177 0.000 0.664 6 V HN 0.883 nan 8.190 nan 0.000 0.461 7 S N 0.884 116.500 115.700 -0.140 0.000 2.419 7 S HA -0.165 4.306 4.470 0.001 0.000 0.233 7 S C 1.971 176.545 174.600 -0.043 0.000 1.016 7 S CA 1.338 59.531 58.200 -0.012 0.000 0.974 7 S CB -0.478 62.708 63.200 -0.023 0.000 0.786 7 S HN 0.764 nan 8.310 nan 0.000 0.492 8 S N 0.576 116.201 115.700 -0.125 0.000 2.501 8 S HA 0.244 4.714 4.470 0.001 0.000 0.220 8 S C 0.287 174.932 174.600 0.075 0.000 0.997 8 S CA -0.540 57.633 58.200 -0.046 0.000 0.919 8 S CB -0.693 62.482 63.200 -0.041 0.000 0.778 8 S HN 0.254 nan 8.310 nan 0.000 0.523 9 F N 3.889 123.877 119.950 0.062 0.000 2.629 9 F HA 0.237 4.764 4.527 0.001 0.000 0.369 9 F C 1.428 177.218 175.800 -0.017 0.000 1.125 9 F CA -0.790 57.233 58.000 0.038 0.000 1.330 9 F CB 0.114 39.173 39.000 0.098 0.000 1.071 9 F HN 0.058 nan 8.300 nan 0.000 0.595 10 R N 2.004 122.598 120.500 0.157 0.000 2.532 10 R HA 0.739 5.079 4.340 0.001 0.000 0.272 10 R C -0.474 175.820 176.300 -0.010 0.000 1.032 10 R CA -0.682 55.436 56.100 0.031 0.000 1.089 10 R CB 1.469 31.774 30.300 0.010 0.000 1.098 10 R HN 0.507 nan 8.270 nan 0.000 0.526 11 V N -1.852 118.019 119.914 -0.073 0.000 3.182 11 V HA 0.418 4.538 4.120 0.001 0.000 0.308 11 V C -0.466 175.580 176.094 -0.081 0.000 1.240 11 V CA -1.443 60.794 62.300 -0.105 0.000 1.063 11 V CB 1.638 33.319 31.823 -0.236 0.000 1.076 11 V HN 0.512 nan 8.190 nan 0.000 0.446 12 K N 3.056 123.411 120.400 -0.075 0.000 2.319 12 K HA 0.046 4.367 4.320 0.001 0.000 0.277 12 K C 0.621 177.246 176.600 0.042 0.000 1.111 12 K CA 0.509 56.796 56.287 -0.000 0.000 1.093 12 K CB -0.345 32.188 32.500 0.054 0.000 0.910 12 K HN 0.873 nan 8.250 nan 0.000 0.452 13 E N 5.464 125.682 120.200 0.030 0.000 2.562 13 E HA -0.184 4.166 4.350 0.001 0.000 0.241 13 E C -0.753 175.891 176.600 0.073 0.000 1.136 13 E CA 0.222 56.642 56.400 0.033 0.000 0.952 13 E CB -0.467 29.247 29.700 0.023 0.000 0.975 13 E HN 0.646 nan 8.360 nan 0.000 0.494 14 N N 1.909 120.653 118.700 0.073 0.000 2.814 14 N HA -0.214 4.526 4.740 0.001 0.000 0.247 14 N C -0.547 175.056 175.510 0.155 0.000 1.089 14 N CA 0.434 53.537 53.050 0.089 0.000 0.682 14 N CB -1.973 36.546 38.487 0.054 0.000 0.970 14 N HN 0.526 nan 8.380 nan 0.000 0.554 15 F N 1.737 121.709 119.950 0.037 0.000 2.594 15 F HA -0.065 4.463 4.527 0.001 0.000 0.384 15 F C 0.860 176.735 175.800 0.125 0.000 1.060 15 F CA 0.463 58.520 58.000 0.094 0.000 1.278 15 F CB 0.398 39.433 39.000 0.058 0.000 0.977 15 F HN 0.115 nan 8.300 nan 0.000 0.576 16 D N 6.104 126.036 120.400 -0.780 0.000 2.440 16 D HA 0.178 4.819 4.640 0.001 0.000 0.252 16 D C 0.688 176.490 176.300 -0.832 0.000 1.180 16 D CA -0.362 53.272 54.000 -0.611 0.000 0.894 16 D CB 1.045 41.535 40.800 -0.518 0.000 1.111 16 D HN 0.615 nan 8.370 nan 0.000 0.544 17 K N 1.545 121.618 120.400 -0.544 0.000 2.032 17 K HA -0.150 4.170 4.320 0.001 0.000 0.209 17 K C 1.764 178.322 176.600 -0.070 0.000 1.048 17 K CA 1.489 57.647 56.287 -0.215 0.000 0.927 17 K CB 0.140 32.663 32.500 0.039 0.000 0.712 17 K HN 0.399 nan 8.250 nan 0.000 0.441 18 A N 1.163 123.921 122.820 -0.104 0.000 2.015 18 A HA -0.114 4.206 4.320 0.001 0.000 0.219 18 A C 1.886 179.418 177.584 -0.087 0.000 1.163 18 A CA 1.040 53.042 52.037 -0.059 0.000 0.646 18 A CB -0.225 18.730 19.000 -0.075 0.000 0.806 18 A HN 0.145 nan 8.150 nan 0.000 0.448 19 R N -2.263 118.100 120.500 -0.228 0.000 2.307 19 R HA 0.041 4.382 4.340 0.001 0.000 0.199 19 R C 0.969 177.292 176.300 0.038 0.000 1.000 19 R CA 0.616 56.525 56.100 -0.318 0.000 1.023 19 R CB -0.238 29.488 30.300 -0.956 0.000 0.908 19 R HN 0.609 nan 8.270 nan 0.000 0.473 20 F N 0.499 120.456 119.950 0.011 0.000 2.731 20 F HA 0.350 4.878 4.527 0.001 0.000 0.298 20 F C 0.787 176.730 175.800 0.239 0.000 1.106 20 F CA -0.687 57.466 58.000 0.255 0.000 1.329 20 F CB 0.194 39.270 39.000 0.126 0.000 1.100 20 F HN -0.183 nan 8.300 nan 0.000 0.592 21 A N 0.706 123.640 122.820 0.190 0.000 2.507 21 A HA 0.484 4.805 4.320 0.001 0.000 0.235 21 A C 0.888 178.460 177.584 -0.020 0.000 1.070 21 A CA 0.867 52.983 52.037 0.131 0.000 0.768 21 A CB -0.879 18.175 19.000 0.089 0.000 1.011 21 A HN 0.993 nan 8.150 nan 0.000 0.502 22 G N -0.141 108.651 108.800 -0.012 0.000 2.373 22 G HA2 0.260 4.221 3.960 0.001 0.000 0.634 22 G HA3 0.260 4.221 3.960 0.001 0.000 0.634 22 G C -0.337 174.443 174.900 -0.199 0.000 1.267 22 G CA -0.333 44.677 45.100 -0.150 0.000 1.008 22 G HN 1.262 nan 8.290 nan 0.000 0.497 23 T N 0.407 114.773 114.554 -0.312 0.000 2.869 23 T HA 0.530 4.880 4.350 0.001 0.000 0.295 23 T C -0.700 173.651 174.700 -0.582 0.000 0.987 23 T CA 0.679 62.565 62.100 -0.356 0.000 1.109 23 T CB 0.699 69.372 68.868 -0.324 0.000 0.932 23 T HN 0.498 nan 8.240 nan 0.000 0.518 24 W N 1.589 122.682 121.300 -0.346 0.000 2.915 24 W HA 0.525 5.185 4.660 0.001 0.000 0.337 24 W C -1.329 175.103 176.519 -0.146 0.000 1.102 24 W CA -1.020 56.184 57.345 -0.235 0.000 1.224 24 W CB 1.466 30.605 29.460 -0.535 0.000 1.416 24 W HN 0.575 nan 8.180 nan 0.000 0.503 25 Y N 1.976 122.590 120.300 0.523 0.000 2.352 25 Y HA 0.627 5.178 4.550 0.001 0.000 0.339 25 Y C 0.541 176.847 175.900 0.677 0.000 0.992 25 Y CA -1.308 57.080 58.100 0.480 0.000 1.100 25 Y CB 1.376 39.934 38.460 0.164 0.000 1.192 25 Y HN 0.437 nan 8.280 nan 0.000 0.458 26 A N 3.687 126.966 122.820 0.766 0.000 2.409 26 A HA 0.378 4.698 4.320 0.001 0.000 0.262 26 A C 0.521 178.397 177.584 0.487 0.000 1.113 26 A CA -0.371 51.945 52.037 0.464 0.000 0.790 26 A CB 0.423 19.554 19.000 0.218 0.000 1.046 26 A HN 0.850 nan 8.150 nan 0.000 0.496 27 M N 1.415 121.229 119.600 0.358 0.000 2.552 27 M HA 0.309 4.790 4.480 0.001 0.000 0.264 27 M C 0.857 177.286 176.300 0.214 0.000 1.159 27 M CA 0.937 56.386 55.300 0.249 0.000 1.176 27 M CB -0.840 31.814 32.600 0.090 0.000 1.327 27 M HN 0.852 nan 8.290 nan 0.000 0.481 28 A N 0.595 123.557 122.820 0.238 0.000 2.572 28 A HA 0.732 5.053 4.320 0.001 0.000 0.295 28 A C -0.906 176.807 177.584 0.216 0.000 1.072 28 A CA -0.736 51.441 52.037 0.232 0.000 0.691 28 A CB 1.763 20.924 19.000 0.269 0.000 1.291 28 A HN 0.253 nan 8.150 nan 0.000 0.404 29 K N 0.044 120.494 120.400 0.083 0.000 2.536 29 K HA 0.768 5.089 4.320 0.001 0.000 0.269 29 K C -1.371 174.977 176.600 -0.421 0.000 0.965 29 K CA -1.033 55.115 56.287 -0.231 0.000 0.860 29 K CB 1.785 34.061 32.500 -0.373 0.000 1.423 29 K HN 0.324 nan 8.250 nan 0.000 0.438 30 K N 2.331 122.310 120.400 -0.700 0.000 2.521 30 K HA 0.246 4.567 4.320 0.001 0.000 0.248 30 K C -1.354 174.905 176.600 -0.568 0.000 0.978 30 K CA -0.417 55.449 56.287 -0.702 0.000 0.947 30 K CB 0.468 32.358 32.500 -1.016 0.000 1.165 30 K HN 0.731 nan 8.250 nan 0.000 0.445 31 D N 4.775 124.867 120.400 -0.513 0.000 2.357 31 D HA 0.288 4.928 4.640 0.001 0.000 0.242 31 D C -2.036 173.931 176.300 -0.554 0.000 1.153 31 D CA -1.105 52.473 54.000 -0.703 0.000 0.918 31 D CB 0.590 41.116 40.800 -0.458 0.000 1.181 31 D HN 0.351 nan 8.370 nan 0.000 0.435 32 P HA 0.245 nan 4.420 nan 0.000 0.317 32 P C -0.497 176.666 177.300 -0.228 0.000 1.301 32 P CA -0.669 62.230 63.100 -0.335 0.000 0.799 32 P CB 0.956 32.522 31.700 -0.224 0.000 1.344 33 E N -0.376 119.757 120.200 -0.112 0.000 2.354 33 E HA 0.448 4.798 4.350 0.001 0.000 0.269 33 E C 0.951 177.539 176.600 -0.020 0.000 1.036 33 E CA 0.457 56.821 56.400 -0.059 0.000 0.876 33 E CB -0.351 29.331 29.700 -0.031 0.000 1.009 33 E HN 0.818 nan 8.360 nan 0.000 0.416 34 G N 1.342 110.139 108.800 -0.004 0.000 2.725 34 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 34 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 34 G C -0.383 174.558 174.900 0.068 0.000 1.357 34 G CA -0.622 44.496 45.100 0.031 0.000 0.866 34 G HN 0.456 nan 8.290 nan 0.000 0.548 35 L N -0.116 121.157 121.223 0.083 0.000 2.601 35 L HA 0.426 4.766 4.340 0.001 0.000 0.277 35 L C 0.499 177.485 176.870 0.193 0.000 1.219 35 L CA 0.462 55.365 54.840 0.104 0.000 0.915 35 L CB -0.021 42.088 42.059 0.083 0.000 1.160 35 L HN 0.582 nan 8.230 nan 0.000 0.494 36 F N 2.733 122.658 119.950 -0.041 0.000 2.754 36 F HA 0.493 5.021 4.527 0.001 0.000 0.320 36 F C -0.699 175.075 175.800 -0.044 0.000 1.156 36 F CA -0.853 57.100 58.000 -0.078 0.000 0.950 36 F CB 1.172 40.087 39.000 -0.141 0.000 1.388 36 F HN 0.050 nan 8.300 nan 0.000 0.485 37 L N 3.066 123.872 121.223 -0.695 0.000 2.416 37 L HA 0.125 4.466 4.340 0.001 0.000 0.272 37 L C 0.901 177.741 176.870 -0.050 0.000 1.161 37 L CA 0.007 54.654 54.840 -0.322 0.000 0.845 37 L CB 0.779 42.624 42.059 -0.355 0.000 1.119 37 L HN 0.638 nan 8.230 nan 0.000 0.464 38 Q N 1.893 121.676 119.800 -0.029 0.000 1.990 38 Q HA 0.025 4.366 4.340 0.001 0.000 0.195 38 Q C -0.169 175.833 176.000 0.003 0.000 0.977 38 Q CA 1.062 56.866 55.803 0.001 0.000 0.828 38 Q CB 0.151 28.868 28.738 -0.034 0.000 0.896 38 Q HN 0.887 nan 8.270 nan 0.000 0.447 39 D N -2.820 117.556 120.400 -0.039 0.000 2.825 39 D HA 0.174 4.815 4.640 0.001 0.000 0.327 39 D C -0.469 175.766 176.300 -0.107 0.000 1.277 39 D CA -0.681 53.278 54.000 -0.069 0.000 0.950 39 D CB 0.059 40.811 40.800 -0.079 0.000 1.438 39 D HN 0.048 nan 8.370 nan 0.000 0.526 40 N N -1.177 117.376 118.700 -0.246 0.000 2.741 40 N HA -0.163 4.578 4.740 0.001 0.000 0.250 40 N C -0.686 174.775 175.510 -0.082 0.000 1.115 40 N CA 0.471 53.390 53.050 -0.219 0.000 0.724 40 N CB -1.111 37.377 38.487 0.001 0.000 1.090 40 N HN 0.459 nan 8.380 nan 0.000 0.558 41 I N 1.259 121.777 120.570 -0.086 0.000 2.556 41 I HA 0.100 4.271 4.170 0.001 0.000 0.284 41 I C 0.780 177.043 176.117 0.245 0.000 1.114 41 I CA -0.168 61.179 61.300 0.077 0.000 1.418 41 I CB 0.970 39.026 38.000 0.093 0.000 1.394 41 I HN -0.102 nan 8.210 nan 0.000 0.552 42 V N 3.472 123.474 119.914 0.148 0.000 2.612 42 V HA 0.888 5.008 4.120 0.001 0.000 0.301 42 V C -0.255 175.839 176.094 0.001 0.000 1.059 42 V CA -0.748 61.608 62.300 0.093 0.000 0.886 42 V CB 1.149 32.969 31.823 -0.005 0.000 1.007 42 V HN 0.790 nan 8.190 nan 0.000 0.426 43 A N 3.239 126.067 122.820 0.014 0.000 2.320 43 A HA 0.954 5.275 4.320 0.001 0.000 0.334 43 A C -0.362 177.197 177.584 -0.041 0.000 1.147 43 A CA -0.587 51.421 52.037 -0.049 0.000 0.820 43 A CB 1.733 20.723 19.000 -0.017 0.000 1.218 43 A HN 1.190 nan 8.150 nan 0.000 0.482 44 E N 0.886 121.014 120.200 -0.119 0.000 2.316 44 E HA 0.542 4.893 4.350 0.001 0.000 0.254 44 E C -1.916 174.632 176.600 -0.086 0.000 0.902 44 E CA -0.263 56.107 56.400 -0.050 0.000 0.801 44 E CB 0.475 30.113 29.700 -0.102 0.000 1.270 44 E HN 0.393 nan 8.360 nan 0.000 0.414 45 F N 2.124 122.053 119.950 -0.035 0.000 2.410 45 F HA 0.513 5.040 4.527 0.001 0.000 0.348 45 F C 0.446 176.259 175.800 0.022 0.000 1.106 45 F CA -0.337 57.678 58.000 0.025 0.000 1.163 45 F CB 1.762 40.824 39.000 0.104 0.000 1.129 45 F HN 0.250 nan 8.300 nan 0.000 0.516 46 S N 1.534 117.343 115.700 0.182 0.000 2.599 46 S HA 0.753 5.224 4.470 0.001 0.000 0.294 46 S C -1.292 173.394 174.600 0.143 0.000 1.094 46 S CA -0.849 57.424 58.200 0.122 0.000 0.931 46 S CB 2.412 65.648 63.200 0.060 0.000 1.093 46 S HN 0.472 nan 8.310 nan 0.000 0.488 47 V N 2.964 122.945 119.914 0.112 0.000 2.567 47 V HA 0.431 4.552 4.120 0.001 0.000 0.298 47 V C -1.439 174.715 176.094 0.099 0.000 1.047 47 V CA -0.878 61.493 62.300 0.119 0.000 0.880 47 V CB 1.558 33.446 31.823 0.109 0.000 1.009 47 V HN 1.045 nan 8.190 nan 0.000 0.429 48 D N 3.763 124.238 120.400 0.125 0.000 2.371 48 D HA 0.109 4.750 4.640 0.001 0.000 0.242 48 D C 0.958 177.324 176.300 0.109 0.000 1.218 48 D CA -0.018 54.046 54.000 0.106 0.000 0.945 48 D CB 0.878 41.728 40.800 0.084 0.000 1.137 48 D HN 0.528 nan 8.370 nan 0.000 0.464 49 E N -0.265 119.985 120.200 0.082 0.000 2.147 49 E HA -0.291 4.059 4.350 0.001 0.000 0.199 49 E C 1.540 178.201 176.600 0.101 0.000 1.005 49 E CA 1.678 58.122 56.400 0.072 0.000 0.810 49 E CB -0.276 29.454 29.700 0.051 0.000 0.736 49 E HN 0.636 nan 8.360 nan 0.000 0.460 50 N N -1.759 117.044 118.700 0.172 0.000 2.396 50 N HA -0.101 4.640 4.740 0.001 0.000 0.180 50 N C 0.784 176.396 175.510 0.169 0.000 1.028 50 N CA 0.747 53.943 53.050 0.243 0.000 0.893 50 N CB 0.157 38.975 38.487 0.552 0.000 0.967 50 N HN 0.273 nan 8.380 nan 0.000 0.440 51 G N 0.173 109.070 108.800 0.161 0.000 2.163 51 G HA2 -0.192 3.769 3.960 0.001 0.000 0.213 51 G HA3 -0.192 3.769 3.960 0.001 0.000 0.213 51 G C -0.740 174.204 174.900 0.074 0.000 0.991 51 G CA -0.241 44.907 45.100 0.080 0.000 0.653 51 G HN 0.499 nan 8.290 nan 0.000 0.518 52 H N 0.128 119.262 119.070 0.106 0.000 2.878 52 H HA 0.557 5.114 4.556 0.001 0.000 0.290 52 H C 0.738 176.143 175.328 0.128 0.000 1.065 52 H CA 0.310 56.434 56.048 0.127 0.000 1.477 52 H CB 0.900 30.728 29.762 0.109 0.000 1.484 52 H HN 0.403 nan 8.280 nan 0.000 0.504 53 M N 3.362 123.108 119.600 0.242 0.000 2.233 53 M HA 0.312 4.793 4.480 0.001 0.000 0.355 53 M C -0.454 176.033 176.300 0.313 0.000 1.191 53 M CA -0.221 55.207 55.300 0.213 0.000 1.101 53 M CB 0.409 33.045 32.600 0.060 0.000 1.592 53 M HN 0.746 nan 8.290 nan 0.000 0.461 54 S N 3.647 119.492 115.700 0.242 0.000 2.627 54 S HA 1.008 5.479 4.470 0.001 0.000 0.283 54 S C -1.185 173.430 174.600 0.025 0.000 1.127 54 S CA -0.668 57.629 58.200 0.161 0.000 0.863 54 S CB 2.066 65.304 63.200 0.063 0.000 1.121 54 S HN 1.018 nan 8.310 nan 0.000 0.479 55 A N 0.885 123.615 122.820 -0.149 0.000 2.606 55 A HA 0.907 5.228 4.320 0.001 0.000 0.293 55 A C -0.449 176.921 177.584 -0.357 0.000 1.082 55 A CA -0.608 51.185 52.037 -0.408 0.000 0.685 55 A CB 1.296 19.771 19.000 -0.876 0.000 1.284 55 A HN 1.610 nan 8.150 nan 0.000 0.408 56 T N -1.202 113.153 114.554 -0.333 0.000 2.907 56 T HA 0.924 5.274 4.350 0.001 0.000 0.292 56 T C -0.395 174.159 174.700 -0.244 0.000 1.043 56 T CA -0.148 61.791 62.100 -0.267 0.000 1.003 56 T CB 1.772 70.526 68.868 -0.191 0.000 1.084 56 T HN 2.287 nan 8.240 nan 0.000 0.483 57 A N 1.642 124.340 122.820 -0.204 0.000 2.574 57 A HA 0.786 5.107 4.320 0.001 0.000 0.297 57 A C -1.164 176.350 177.584 -0.117 0.000 1.062 57 A CA -1.044 50.901 52.037 -0.154 0.000 0.686 57 A CB 1.622 20.517 19.000 -0.175 0.000 1.285 57 A HN 0.804 nan 8.150 nan 0.000 0.403 58 K N 0.041 120.401 120.400 -0.068 0.000 2.316 58 K HA 0.750 5.071 4.320 0.001 0.000 0.251 58 K C -0.249 176.342 176.600 -0.016 0.000 0.934 58 K CA -0.281 55.987 56.287 -0.032 0.000 0.802 58 K CB 2.482 34.984 32.500 0.005 0.000 1.171 58 K HN 1.282 nan 8.250 nan 0.000 0.426 59 G N 1.405 110.198 108.800 -0.011 0.000 2.655 59 G HA2 0.233 4.193 3.960 0.001 0.000 0.296 59 G HA3 0.233 4.193 3.960 0.001 0.000 0.296 59 G C -1.848 173.052 174.900 -0.000 0.000 1.485 59 G CA -0.896 44.194 45.100 -0.017 0.000 0.869 59 G HN 0.531 nan 8.290 nan 0.000 0.540 60 R N 0.571 121.064 120.500 -0.012 0.000 2.438 60 R HA 0.601 4.942 4.340 0.001 0.000 0.287 60 R C -0.885 175.391 176.300 -0.040 0.000 1.077 60 R CA -0.223 55.856 56.100 -0.034 0.000 1.034 60 R CB 0.967 31.169 30.300 -0.163 0.000 0.993 60 R HN 0.283 nan 8.270 nan 0.000 0.459 61 V N 5.103 125.017 119.914 -0.000 0.000 2.588 61 V HA 0.422 4.542 4.120 0.001 0.000 0.304 61 V C -0.201 175.911 176.094 0.030 0.000 1.042 61 V CA -0.976 61.331 62.300 0.012 0.000 0.877 61 V CB 1.759 33.605 31.823 0.037 0.000 0.996 61 V HN 0.733 nan 8.190 nan 0.000 0.425 62 R N 3.942 124.448 120.500 0.011 0.000 2.198 62 R HA 0.430 4.771 4.340 0.001 0.000 0.339 62 R C -0.873 175.433 176.300 0.010 0.000 1.020 62 R CA -0.608 55.499 56.100 0.012 0.000 0.864 62 R CB 1.105 31.401 30.300 -0.007 0.000 1.105 62 R HN 0.491 nan 8.270 nan 0.000 0.463 63 L N 5.043 126.267 121.223 0.002 0.000 2.380 63 L HA 0.002 4.343 4.340 0.001 0.000 0.273 63 L C 2.194 178.983 176.870 -0.135 0.000 1.138 63 L CA 0.138 54.931 54.840 -0.078 0.000 0.832 63 L CB 0.823 42.773 42.059 -0.181 0.000 1.124 63 L HN 0.597 nan 8.230 nan 0.000 0.454 64 L N 3.800 124.948 121.223 -0.125 0.000 2.095 64 L HA -0.339 4.002 4.340 0.001 0.000 0.229 64 L C 1.823 178.595 176.870 -0.163 0.000 1.097 64 L CA 2.431 57.198 54.840 -0.123 0.000 0.813 64 L CB -0.455 41.537 42.059 -0.111 0.000 0.907 64 L HN 0.890 nan 8.230 nan 0.000 0.445 65 N N -0.377 118.149 118.700 -0.290 0.000 2.551 65 N HA -0.166 4.575 4.740 0.001 0.000 0.199 65 N C 0.712 176.067 175.510 -0.258 0.000 1.277 65 N CA 0.939 53.775 53.050 -0.357 0.000 0.870 65 N CB -0.693 37.377 38.487 -0.695 0.000 1.028 65 N HN 0.403 nan 8.380 nan 0.000 0.452 66 N N -1.608 117.012 118.700 -0.133 0.000 2.951 66 N HA -0.176 4.565 4.740 0.001 0.000 0.218 66 N C -1.155 174.444 175.510 0.149 0.000 0.858 66 N CA 1.261 54.316 53.050 0.008 0.000 1.050 66 N CB -1.474 37.035 38.487 0.036 0.000 1.012 66 N HN 0.588 nan 8.380 nan 0.000 0.611 67 W N 1.214 122.504 121.300 -0.016 0.000 2.137 67 W HA 0.282 4.943 4.660 0.001 0.000 0.344 67 W C 0.670 177.191 176.519 0.003 0.000 1.286 67 W CA -0.977 56.366 57.345 -0.004 0.000 1.240 67 W CB 0.314 29.768 29.460 -0.010 0.000 1.141 67 W HN -0.041 nan 8.180 nan 0.000 0.579 68 D N 0.856 121.447 120.400 0.319 0.000 2.181 68 D HA 0.466 5.107 4.640 0.001 0.000 0.248 68 D C -0.706 175.753 176.300 0.265 0.000 1.020 68 D CA -0.254 53.849 54.000 0.172 0.000 0.891 68 D CB 1.899 42.723 40.800 0.039 0.000 1.187 68 D HN 0.219 nan 8.370 nan 0.000 0.443 69 V N -1.135 118.913 119.914 0.225 0.000 3.012 69 V HA 0.437 4.557 4.120 0.001 0.000 0.307 69 V C -0.627 175.612 176.094 0.242 0.000 1.166 69 V CA -0.984 61.486 62.300 0.284 0.000 0.974 69 V CB 1.400 33.432 31.823 0.350 0.000 1.040 69 V HN 0.611 nan 8.190 nan 0.000 0.428 70 C N 4.230 123.682 119.300 0.253 0.000 2.158 70 C HA 0.767 5.227 4.460 0.001 0.000 0.350 70 C C 1.230 176.288 174.990 0.114 0.000 1.064 70 C CA -0.018 59.115 59.018 0.192 0.000 1.507 70 C CB -1.032 26.820 27.740 0.187 0.000 1.934 70 C HN 1.187 nan 8.230 nan 0.000 0.479 71 A N 3.108 125.972 122.820 0.074 0.000 2.451 71 A HA 0.284 4.605 4.320 0.001 0.000 0.266 71 A C 0.157 177.719 177.584 -0.035 0.000 1.119 71 A CA 0.198 52.240 52.037 0.009 0.000 0.786 71 A CB 0.131 19.121 19.000 -0.016 0.000 1.061 71 A HN 0.786 nan 8.150 nan 0.000 0.503 72 D N 4.149 124.512 120.400 -0.062 0.000 2.428 72 D HA 0.320 4.961 4.640 0.001 0.000 0.221 72 D C -0.048 176.166 176.300 -0.143 0.000 1.123 72 D CA 0.083 54.031 54.000 -0.088 0.000 0.869 72 D CB 0.881 41.636 40.800 -0.075 0.000 1.032 72 D HN 0.383 nan 8.370 nan 0.000 0.506 73 M N 1.184 120.679 119.600 -0.175 0.000 2.573 73 M HA 0.484 4.964 4.480 0.001 0.000 0.309 73 M C -0.034 176.043 176.300 -0.372 0.000 1.202 73 M CA -1.096 54.058 55.300 -0.243 0.000 0.975 73 M CB 1.855 34.332 32.600 -0.204 0.000 1.600 73 M HN -0.059 nan 8.290 nan 0.000 0.479 74 V N -0.207 119.351 119.914 -0.594 0.000 2.709 74 V HA 0.941 5.062 4.120 0.001 0.000 0.308 74 V C 0.026 175.597 176.094 -0.870 0.000 1.062 74 V CA -0.815 60.951 62.300 -0.891 0.000 0.901 74 V CB 1.801 32.814 31.823 -1.350 0.000 1.003 74 V HN 1.010 nan 8.190 nan 0.000 0.425 75 G N 1.227 109.633 108.800 -0.657 0.000 2.682 75 G HA2 0.733 4.693 3.960 0.001 0.000 0.300 75 G HA3 0.733 4.693 3.960 0.001 0.000 0.300 75 G C -0.701 173.922 174.900 -0.462 0.000 1.391 75 G CA -0.366 44.414 45.100 -0.532 0.000 0.990 75 G HN 0.903 nan 8.290 nan 0.000 0.501 76 T N -1.003 113.319 114.554 -0.386 0.000 2.848 76 T HA 0.744 5.095 4.350 0.001 0.000 0.285 76 T C -0.994 173.511 174.700 -0.325 0.000 0.995 76 T CA -0.699 61.307 62.100 -0.157 0.000 0.970 76 T CB 1.332 70.276 68.868 0.125 0.000 0.976 76 T HN 0.230 nan 8.240 nan 0.000 0.441 77 F N 1.041 121.032 119.950 0.069 0.000 2.480 77 F HA 0.621 5.148 4.527 0.001 0.000 0.329 77 F C 0.755 176.669 175.800 0.191 0.000 1.091 77 F CA -0.777 57.272 58.000 0.083 0.000 0.972 77 F CB 2.377 41.282 39.000 -0.158 0.000 1.150 77 F HN 0.551 nan 8.300 nan 0.000 0.467 78 T N 1.637 116.465 114.554 0.458 0.000 2.792 78 T HA 0.301 4.651 4.350 0.001 0.000 0.280 78 T C -0.853 174.119 174.700 0.454 0.000 0.990 78 T CA -0.857 61.464 62.100 0.368 0.000 0.960 78 T CB 0.984 70.000 68.868 0.247 0.000 0.939 78 T HN 0.383 nan 8.240 nan 0.000 0.439 79 D N 2.204 122.809 120.400 0.342 0.000 2.368 79 D HA 0.406 5.047 4.640 0.001 0.000 0.240 79 D C 1.002 177.336 176.300 0.058 0.000 1.169 79 D CA 0.293 54.418 54.000 0.209 0.000 0.906 79 D CB 0.686 41.575 40.800 0.149 0.000 1.187 79 D HN 0.619 nan 8.370 nan 0.000 0.435 80 T N -2.595 111.905 114.554 -0.091 0.000 2.676 80 T HA 0.334 4.685 4.350 0.001 0.000 0.269 80 T C 0.780 175.419 174.700 -0.101 0.000 0.952 80 T CA -0.767 61.283 62.100 -0.083 0.000 1.040 80 T CB 0.782 69.582 68.868 -0.112 0.000 1.352 80 T HN 0.403 nan 8.240 nan 0.000 0.554 81 E N -0.012 120.133 120.200 -0.092 0.000 2.208 81 E HA 0.021 4.372 4.350 0.001 0.000 0.193 81 E C 0.269 176.794 176.600 -0.124 0.000 0.988 81 E CA 0.400 56.750 56.400 -0.082 0.000 0.828 81 E CB 0.039 29.700 29.700 -0.065 0.000 0.763 81 E HN 0.547 nan 8.360 nan 0.000 0.478 82 D N 1.407 121.690 120.400 -0.196 0.000 2.396 82 D HA 0.075 4.716 4.640 0.001 0.000 0.225 82 D C -1.718 174.379 176.300 -0.339 0.000 1.121 82 D CA -2.578 51.266 54.000 -0.260 0.000 0.853 82 D CB 1.386 41.972 40.800 -0.356 0.000 1.043 82 D HN -0.148 nan 8.370 nan 0.000 0.500 83 P HA -0.107 nan 4.420 nan 0.000 0.222 83 P C 0.494 177.643 177.300 -0.252 0.000 1.142 83 P CA 0.708 63.719 63.100 -0.148 0.000 0.788 83 P CB 0.289 32.017 31.700 0.046 0.000 0.767 84 A N -1.713 120.858 122.820 -0.415 0.000 2.503 84 A HA 0.201 4.521 4.320 0.001 0.000 0.263 84 A C 0.554 177.735 177.584 -0.671 0.000 1.258 84 A CA -0.067 51.615 52.037 -0.590 0.000 0.936 84 A CB -0.121 18.647 19.000 -0.387 0.000 1.070 84 A HN 0.071 nan 8.150 nan 0.000 0.522 85 K N 0.011 119.898 120.400 -0.855 0.000 2.358 85 K HA 0.656 4.976 4.320 0.001 0.000 0.260 85 K C -1.692 174.541 176.600 -0.611 0.000 0.956 85 K CA -0.193 55.733 56.287 -0.602 0.000 0.834 85 K CB 1.513 33.573 32.500 -0.733 0.000 1.102 85 K HN 0.220 nan 8.250 nan 0.000 0.431 86 F N 0.756 120.876 119.950 0.283 0.000 2.620 86 F HA 0.436 4.963 4.527 0.001 0.000 0.320 86 F C 0.129 176.166 175.800 0.396 0.000 1.069 86 F CA -1.225 56.964 58.000 0.316 0.000 0.953 86 F CB 1.262 40.492 39.000 0.384 0.000 1.322 86 F HN -0.015 nan 8.300 nan 0.000 0.479 87 K N 2.380 123.098 120.400 0.530 0.000 2.211 87 K HA 0.433 4.753 4.320 0.001 0.000 0.275 87 K C -0.951 175.848 176.600 0.331 0.000 1.024 87 K CA -0.242 56.265 56.287 0.367 0.000 0.887 87 K CB 1.547 34.194 32.500 0.245 0.000 1.084 87 K HN 0.755 nan 8.250 nan 0.000 0.463 88 M N 3.451 123.205 119.600 0.257 0.000 2.134 88 M HA 0.245 4.726 4.480 0.001 0.000 0.310 88 M C -0.839 175.529 176.300 0.113 0.000 0.966 88 M CA -0.623 54.684 55.300 0.010 0.000 0.922 88 M CB 1.040 33.520 32.600 -0.200 0.000 1.537 88 M HN 0.343 nan 8.290 nan 0.000 0.424 89 K N 5.584 126.016 120.400 0.054 0.000 2.248 89 K HA 0.394 4.714 4.320 0.001 0.000 0.281 89 K C -1.911 174.839 176.600 0.251 0.000 1.054 89 K CA -0.351 56.019 56.287 0.139 0.000 0.903 89 K CB 0.713 33.295 32.500 0.136 0.000 1.077 89 K HN 0.665 nan 8.250 nan 0.000 0.474 90 Y N 1.708 122.115 120.300 0.178 0.000 2.605 90 Y HA 0.779 5.329 4.550 0.001 0.000 0.343 90 Y C -1.324 174.800 175.900 0.374 0.000 1.036 90 Y CA -1.347 56.819 58.100 0.110 0.000 1.065 90 Y CB 0.896 39.313 38.460 -0.072 0.000 1.288 90 Y HN 0.701 nan 8.280 nan 0.000 0.481 91 W N 0.236 121.560 121.300 0.040 0.000 3.059 91 W HA 0.830 5.491 4.660 0.001 0.000 0.329 91 W C -1.153 175.357 176.519 -0.016 0.000 1.246 91 W CA -1.651 55.672 57.345 -0.036 0.000 1.190 91 W CB 0.984 30.391 29.460 -0.089 0.000 1.423 91 W HN 0.867 nan 8.180 nan 0.000 0.571 92 G N 0.129 108.999 108.800 0.116 0.000 2.491 92 G HA2 0.435 4.395 3.960 0.001 0.000 0.327 92 G HA3 0.435 4.395 3.960 0.001 0.000 0.327 92 G C 0.250 175.136 174.900 -0.022 0.000 1.189 92 G CA -0.346 44.717 45.100 -0.062 0.000 0.956 92 G HN 1.467 nan 8.290 nan 0.000 0.491 93 V N -1.573 118.283 119.914 -0.098 0.000 2.719 93 V HA 0.415 4.536 4.120 0.001 0.000 0.252 93 V C 1.238 177.296 176.094 -0.061 0.000 1.065 93 V CA 1.539 63.812 62.300 -0.045 0.000 1.086 93 V CB -0.742 31.054 31.823 -0.045 0.000 0.700 93 V HN 0.929 nan 8.190 nan 0.000 0.467 94 A N 0.646 123.349 122.820 -0.195 0.000 2.306 94 A HA 0.623 4.943 4.320 0.001 0.000 0.314 94 A C 1.465 178.844 177.584 -0.342 0.000 1.164 94 A CA 0.267 52.114 52.037 -0.317 0.000 0.822 94 A CB 1.304 19.894 19.000 -0.683 0.000 1.130 94 A HN 0.810 nan 8.150 nan 0.000 0.496 95 S N 1.406 117.008 115.700 -0.163 0.000 2.399 95 S HA -0.192 4.279 4.470 0.001 0.000 0.231 95 S C 1.327 175.907 174.600 -0.034 0.000 1.022 95 S CA 1.843 60.012 58.200 -0.051 0.000 0.983 95 S CB -0.845 62.383 63.200 0.047 0.000 0.803 95 S HN 1.254 nan 8.310 nan 0.000 0.480 96 F N 0.986 120.968 119.950 0.052 0.000 2.771 96 F HA 0.490 5.018 4.527 0.001 0.000 0.299 96 F C -0.041 175.787 175.800 0.047 0.000 1.177 96 F CA -0.935 57.091 58.000 0.043 0.000 1.450 96 F CB -0.640 38.385 39.000 0.041 0.000 1.114 96 F HN 0.014 nan 8.300 nan 0.000 0.587 97 L N 1.538 122.635 121.223 -0.211 0.000 2.326 97 L HA 0.250 4.590 4.340 0.001 0.000 0.278 97 L C 0.468 177.356 176.870 0.029 0.000 1.092 97 L CA -1.055 53.730 54.840 -0.092 0.000 0.810 97 L CB 0.456 42.406 42.059 -0.182 0.000 1.153 97 L HN 0.255 nan 8.230 nan 0.000 0.439 98 Q N 2.723 122.575 119.800 0.086 0.000 2.308 98 Q HA -0.029 4.311 4.340 0.001 0.000 0.313 98 Q C -0.816 175.241 176.000 0.096 0.000 1.075 98 Q CA 0.964 56.840 55.803 0.122 0.000 0.995 98 Q CB 0.410 29.273 28.738 0.208 0.000 1.107 98 Q HN 0.486 nan 8.270 nan 0.000 0.380 99 K N 1.997 122.368 120.400 -0.049 0.000 2.259 99 K HA 0.844 5.165 4.320 0.001 0.000 0.249 99 K C -0.426 175.862 176.600 -0.519 0.000 0.942 99 K CA -0.559 55.591 56.287 -0.229 0.000 0.816 99 K CB 2.132 34.572 32.500 -0.100 0.000 1.155 99 K HN 0.784 nan 8.250 nan 0.000 0.428 100 G N 0.920 109.142 108.800 -0.964 0.000 2.428 100 G HA2 0.253 4.213 3.960 0.001 0.000 0.304 100 G HA3 0.253 4.213 3.960 0.001 0.000 0.304 100 G C -1.853 172.771 174.900 -0.460 0.000 1.303 100 G CA -0.778 43.886 45.100 -0.726 0.000 0.825 100 G HN 0.505 nan 8.290 nan 0.000 0.484 101 N N 0.273 118.928 118.700 -0.075 0.000 2.430 101 N HA 0.609 5.350 4.740 0.001 0.000 0.290 101 N C -1.929 173.717 175.510 0.227 0.000 1.063 101 N CA -0.516 52.596 53.050 0.103 0.000 0.883 101 N CB 2.259 40.779 38.487 0.054 0.000 1.465 101 N HN 0.398 nan 8.380 nan 0.000 0.493 102 D N 0.188 120.771 120.400 0.305 0.000 2.602 102 D HA 0.261 4.902 4.640 0.001 0.000 0.236 102 D C -1.171 175.263 176.300 0.223 0.000 1.209 102 D CA -0.450 53.705 54.000 0.257 0.000 0.831 102 D CB 1.424 42.440 40.800 0.360 0.000 1.478 102 D HN 0.280 nan 8.370 nan 0.000 0.438 103 D N 0.120 120.575 120.400 0.092 0.000 2.341 103 D HA 0.225 4.866 4.640 0.001 0.000 0.245 103 D C -0.338 176.060 176.300 0.163 0.000 1.106 103 D CA 0.415 54.475 54.000 0.101 0.000 0.905 103 D CB 0.571 41.267 40.800 -0.173 0.000 1.202 103 D HN 0.293 nan 8.370 nan 0.000 0.426 104 H N 0.979 120.254 119.070 0.343 0.000 3.078 104 H HA 0.290 4.847 4.556 0.001 0.000 0.319 104 H C -1.404 174.298 175.328 0.624 0.000 0.995 104 H CA -0.746 55.562 56.048 0.432 0.000 1.417 104 H CB 0.405 30.557 29.762 0.651 0.000 1.598 104 H HN 0.203 nan 8.280 nan 0.000 0.515 105 W N 5.928 127.250 121.300 0.038 0.000 2.529 105 W HA 0.344 5.005 4.660 0.002 0.000 0.321 105 W C -0.886 175.565 176.519 -0.112 0.000 1.047 105 W CA -1.238 56.117 57.345 0.017 0.000 1.216 105 W CB 0.997 30.512 29.460 0.092 0.000 1.357 105 W HN 0.443 nan 8.180 nan 0.000 0.489 106 I N 6.048 126.590 120.570 -0.046 0.000 2.281 106 I HA 0.002 4.173 4.170 0.001 0.000 0.293 106 I C 1.220 177.258 176.117 -0.131 0.000 1.085 106 I CA -0.694 60.458 61.300 -0.248 0.000 1.257 106 I CB -0.111 37.460 38.000 -0.715 0.000 1.430 106 I HN 0.334 nan 8.210 nan 0.000 0.489 107 I N 3.337 123.899 120.570 -0.013 0.000 2.133 107 I HA -0.119 4.052 4.170 0.001 0.000 0.238 107 I C 0.798 176.901 176.117 -0.023 0.000 1.074 107 I CA 1.551 62.851 61.300 0.001 0.000 1.342 107 I CB -0.409 37.597 38.000 0.009 0.000 1.053 107 I HN 0.517 nan 8.210 nan 0.000 0.404 108 D N -1.444 118.953 120.400 -0.004 0.000 2.654 108 D HA 0.469 5.109 4.640 0.001 0.000 0.231 108 D C -0.970 175.262 176.300 -0.113 0.000 1.239 108 D CA -0.122 53.884 54.000 0.011 0.000 0.790 108 D CB 2.232 43.120 40.800 0.148 0.000 1.480 108 D HN 0.023 nan 8.370 nan 0.000 0.442 109 T N 0.260 114.582 114.554 -0.387 0.000 2.827 109 T HA 0.399 4.750 4.350 0.001 0.000 0.328 109 T C -1.383 172.786 174.700 -0.885 0.000 1.598 109 T CA -0.445 61.125 62.100 -0.883 0.000 1.043 109 T CB 1.051 69.599 68.868 -0.534 0.000 1.447 109 T HN 0.427 nan 8.240 nan 0.000 0.491 110 D N 0.584 120.430 120.400 -0.923 0.000 2.500 110 D HA 0.146 4.786 4.640 0.001 0.000 0.217 110 D C 0.643 176.862 176.300 -0.134 0.000 1.159 110 D CA -0.009 53.751 54.000 -0.399 0.000 0.828 110 D CB -0.250 40.487 40.800 -0.105 0.000 1.039 110 D HN 0.619 nan 8.370 nan 0.000 0.512 111 Y N 0.499 120.818 120.300 0.031 0.000 4.535 111 Y HA -0.320 4.231 4.550 0.001 0.000 0.301 111 Y C 1.307 177.294 175.900 0.146 0.000 1.046 111 Y CA 1.467 59.687 58.100 0.200 0.000 1.970 111 Y CB -1.611 36.907 38.460 0.097 0.000 1.093 111 Y HN 0.248 nan 8.280 nan 0.000 0.460 112 E N -1.728 118.598 120.200 0.212 0.000 2.434 112 E HA 0.174 4.525 4.350 0.001 0.000 0.207 112 E C 1.280 177.947 176.600 0.113 0.000 0.929 112 E CA 1.082 57.548 56.400 0.109 0.000 1.001 112 E CB 0.443 30.206 29.700 0.104 0.000 1.016 112 E HN 0.538 nan 8.360 nan 0.000 0.502 113 T N 0.018 114.716 114.554 0.239 0.000 3.057 113 T HA 0.161 4.511 4.350 0.001 0.000 0.254 113 T C -0.043 175.026 174.700 0.616 0.000 0.965 113 T CA -0.012 62.304 62.100 0.361 0.000 0.978 113 T CB 0.359 69.444 68.868 0.362 0.000 1.169 113 T HN 0.167 nan 8.240 nan 0.000 0.489 114 F N 0.644 120.830 119.950 0.394 0.000 2.692 114 F HA 0.893 5.421 4.527 0.001 0.000 0.320 114 F C -1.821 174.064 175.800 0.141 0.000 1.123 114 F CA -1.869 56.324 58.000 0.321 0.000 0.961 114 F CB 1.209 40.063 39.000 -0.244 0.000 1.383 114 F HN 0.062 nan 8.300 nan 0.000 0.483 115 A N 1.243 124.145 122.820 0.137 0.000 2.547 115 A HA 0.625 4.946 4.320 0.001 0.000 0.298 115 A C -2.335 175.403 177.584 0.255 0.000 1.062 115 A CA -0.653 51.349 52.037 -0.059 0.000 0.748 115 A CB 1.162 19.875 19.000 -0.478 0.000 1.288 115 A HN 1.041 nan 8.150 nan 0.000 0.396 116 V N 3.564 123.608 119.914 0.217 0.000 2.384 116 V HA 0.578 4.699 4.120 0.001 0.000 0.287 116 V C 0.136 176.333 176.094 0.172 0.000 1.020 116 V CA -0.440 61.987 62.300 0.211 0.000 0.850 116 V CB 1.413 33.326 31.823 0.150 0.000 0.987 116 V HN 0.941 nan 8.190 nan 0.000 0.436 117 Q N 4.072 124.016 119.800 0.240 0.000 2.306 117 Q HA 0.583 4.924 4.340 0.001 0.000 0.269 117 Q C -2.076 174.048 176.000 0.206 0.000 1.053 117 Q CA -0.606 55.304 55.803 0.178 0.000 0.879 117 Q CB 2.889 31.782 28.738 0.258 0.000 1.344 117 Q HN 0.717 nan 8.270 nan 0.000 0.464 118 Y N -0.331 119.925 120.300 -0.074 0.000 2.620 118 Y HA 0.431 4.982 4.550 0.001 0.000 0.331 118 Y C -1.932 173.756 175.900 -0.353 0.000 1.173 118 Y CA -0.330 57.667 58.100 -0.173 0.000 1.076 118 Y CB 1.611 40.010 38.460 -0.101 0.000 1.336 118 Y HN 0.693 nan 8.280 nan 0.000 0.459 119 S N 2.884 117.881 115.700 -1.173 0.000 2.562 119 S HA 0.507 4.978 4.470 0.001 0.000 0.274 119 S C -1.682 172.112 174.600 -1.344 0.000 1.160 119 S CA -0.806 56.665 58.200 -1.214 0.000 0.933 119 S CB 0.916 63.559 63.200 -0.927 0.000 1.100 119 S HN 0.993 nan 8.310 nan 0.000 0.468 120 C N 3.872 122.559 119.300 -1.022 0.000 2.322 120 C HA 0.623 5.083 4.460 0.001 0.000 0.324 120 C C 1.124 175.886 174.990 -0.381 0.000 1.284 120 C CA -0.527 58.116 59.018 -0.626 0.000 1.606 120 C CB 0.051 27.520 27.740 -0.453 0.000 2.251 120 C HN 1.051 nan 8.230 nan 0.000 0.502 121 R N 3.447 123.808 120.500 -0.231 0.000 2.397 121 R HA 0.373 4.714 4.340 0.001 0.000 0.241 121 R C -0.841 175.421 176.300 -0.063 0.000 0.914 121 R CA -0.220 55.818 56.100 -0.103 0.000 1.071 121 R CB 0.296 30.593 30.300 -0.005 0.000 1.116 121 R HN 0.549 nan 8.270 nan 0.000 0.524 122 L N 0.793 121.967 121.223 -0.083 0.000 2.611 122 L HA 0.363 4.704 4.340 0.001 0.000 0.260 122 L C -1.983 174.853 176.870 -0.056 0.000 0.924 122 L CA -0.797 54.013 54.840 -0.050 0.000 0.901 122 L CB 2.060 44.099 42.059 -0.033 0.000 1.369 122 L HN -0.188 nan 8.230 nan 0.000 0.415 123 L N 4.685 125.884 121.223 -0.040 0.000 2.307 123 L HA 0.563 4.904 4.340 0.001 0.000 0.284 123 L C 0.311 177.167 176.870 -0.024 0.000 1.023 123 L CA -0.114 54.705 54.840 -0.035 0.000 0.810 123 L CB 1.333 43.375 42.059 -0.029 0.000 1.231 123 L HN 0.638 nan 8.230 nan 0.000 0.423 124 N N 1.850 120.537 118.700 -0.021 0.000 2.327 124 N HA 0.105 4.846 4.740 0.001 0.000 0.257 124 N C 0.932 176.433 175.510 -0.015 0.000 1.281 124 N CA -0.560 52.481 53.050 -0.015 0.000 0.942 124 N CB 0.597 39.077 38.487 -0.011 0.000 1.199 124 N HN 0.348 nan 8.380 nan 0.000 0.532 125 L N 0.986 122.202 121.223 -0.012 0.000 2.083 125 L HA -0.166 4.174 4.340 0.001 0.000 0.209 125 L C 1.957 178.819 176.870 -0.013 0.000 1.083 125 L CA 1.601 56.435 54.840 -0.011 0.000 0.752 125 L CB -1.251 40.803 42.059 -0.008 0.000 0.899 125 L HN 0.648 nan 8.230 nan 0.000 0.433 126 D N -1.204 119.188 120.400 -0.014 0.000 2.264 126 D HA -0.018 4.622 4.640 0.001 0.000 0.208 126 D C 1.676 177.960 176.300 -0.026 0.000 0.966 126 D CA 1.250 55.239 54.000 -0.017 0.000 0.864 126 D CB -0.159 40.633 40.800 -0.014 0.000 0.933 126 D HN 0.327 nan 8.370 nan 0.000 0.499 127 G N -0.874 107.907 108.800 -0.031 0.000 2.205 127 G HA2 -0.179 3.781 3.960 0.001 0.000 0.180 127 G HA3 -0.179 3.781 3.960 0.001 0.000 0.180 127 G C 0.469 175.326 174.900 -0.071 0.000 1.004 127 G CA 0.242 45.314 45.100 -0.047 0.000 0.670 127 G HN 0.741 nan 8.290 nan 0.000 0.496 128 T N -1.832 112.691 114.554 -0.051 0.000 2.810 128 T HA 0.530 4.881 4.350 0.001 0.000 0.277 128 T C 0.736 175.428 174.700 -0.012 0.000 0.973 128 T CA -0.016 62.059 62.100 -0.041 0.000 0.949 128 T CB 1.831 70.697 68.868 -0.003 0.000 1.075 128 T HN 1.146 nan 8.240 nan 0.000 0.537 129 C N 1.007 120.332 119.300 0.042 0.000 2.285 129 C HA 0.749 5.210 4.460 0.001 0.000 0.335 129 C C 1.514 176.512 174.990 0.013 0.000 1.267 129 C CA -0.116 58.922 59.018 0.033 0.000 1.762 129 C CB -1.043 26.761 27.740 0.107 0.000 2.365 129 C HN 1.013 nan 8.230 nan 0.000 0.527 130 A N 3.550 126.359 122.820 -0.018 0.000 2.195 130 A HA 0.251 4.572 4.320 0.001 0.000 0.210 130 A C 0.379 177.942 177.584 -0.036 0.000 1.165 130 A CA 0.691 52.715 52.037 -0.021 0.000 0.806 130 A CB -0.096 18.892 19.000 -0.021 0.000 0.847 130 A HN 0.898 nan 8.150 nan 0.000 0.482 131 D N -0.364 120.000 120.400 -0.059 0.000 2.365 131 D HA 0.398 5.039 4.640 0.001 0.000 0.235 131 D C -0.561 175.656 176.300 -0.139 0.000 1.368 131 D CA 0.207 54.161 54.000 -0.076 0.000 1.001 131 D CB 0.947 41.715 40.800 -0.052 0.000 1.364 131 D HN 0.174 nan 8.370 nan 0.000 0.577 132 S N 1.652 117.255 115.700 -0.162 0.000 2.677 132 S HA 0.904 5.375 4.470 0.001 0.000 0.304 132 S C -0.924 173.520 174.600 -0.260 0.000 1.108 132 S CA -0.791 57.226 58.200 -0.303 0.000 0.944 132 S CB 1.698 64.778 63.200 -0.200 0.000 1.127 132 S HN 0.523 nan 8.310 nan 0.000 0.511 133 Y N -1.882 118.167 120.300 -0.420 0.000 2.552 133 Y HA 0.830 5.380 4.550 0.001 0.000 0.337 133 Y C -1.043 174.668 175.900 -0.314 0.000 1.094 133 Y CA -0.862 56.969 58.100 -0.449 0.000 1.028 133 Y CB 1.245 39.315 38.460 -0.651 0.000 1.321 133 Y HN 0.827 nan 8.280 nan 0.000 0.456 134 S N 2.693 118.308 115.700 -0.140 0.000 2.543 134 S HA 0.748 5.218 4.470 0.001 0.000 0.271 134 S C -2.145 172.362 174.600 -0.155 0.000 1.148 134 S CA -0.555 57.625 58.200 -0.033 0.000 0.914 134 S CB 0.676 63.895 63.200 0.030 0.000 1.096 134 S HN 0.547 nan 8.310 nan 0.000 0.471 135 F N 2.284 122.306 119.950 0.120 0.000 2.495 135 F HA 0.604 5.131 4.527 0.001 0.000 0.327 135 F C 0.012 175.764 175.800 -0.081 0.000 1.103 135 F CA -0.635 57.300 58.000 -0.108 0.000 0.949 135 F CB 1.920 40.591 39.000 -0.549 0.000 1.142 135 F HN 0.264 nan 8.300 nan 0.000 0.457 136 V N 5.058 125.067 119.914 0.158 0.000 2.328 136 V HA 0.374 4.494 4.120 0.001 0.000 0.278 136 V C -0.777 175.473 176.094 0.260 0.000 1.021 136 V CA -0.542 61.915 62.300 0.261 0.000 0.838 136 V CB 0.621 32.629 31.823 0.308 0.000 0.999 136 V HN 0.479 nan 8.190 nan 0.000 0.447 137 F N 3.321 123.535 119.950 0.441 0.000 2.470 137 F HA 0.845 5.373 4.527 0.001 0.000 0.329 137 F C 0.481 176.722 175.800 0.735 0.000 1.072 137 F CA -0.576 57.716 58.000 0.487 0.000 0.989 137 F CB 1.930 41.065 39.000 0.225 0.000 1.193 137 F HN 0.488 nan 8.300 nan 0.000 0.481 138 A N 1.937 125.376 122.820 1.033 0.000 2.414 138 A HA 0.683 5.004 4.320 0.001 0.000 0.306 138 A C 0.518 178.513 177.584 0.685 0.000 1.054 138 A CA -0.678 51.912 52.037 0.922 0.000 0.724 138 A CB 1.595 20.875 19.000 0.466 0.000 1.267 138 A HN 0.781 nan 8.150 nan 0.000 0.418 139 R N 0.485 121.229 120.500 0.406 0.000 2.115 139 R HA 0.007 4.347 4.340 0.001 0.000 0.226 139 R C -0.115 176.247 176.300 0.103 0.000 1.100 139 R CA 1.585 57.674 56.100 -0.017 0.000 0.980 139 R CB 0.261 30.481 30.300 -0.133 0.000 0.875 139 R HN 0.767 nan 8.270 nan 0.000 0.445 140 D N -1.018 119.431 120.400 0.082 0.000 2.408 140 D HA 0.145 4.785 4.640 0.001 0.000 0.243 140 D C -1.932 174.207 176.300 -0.269 0.000 1.075 140 D CA -2.235 51.703 54.000 -0.104 0.000 0.832 140 D CB 1.926 42.692 40.800 -0.056 0.000 1.162 140 D HN -0.124 nan 8.370 nan 0.000 0.515 141 P HA -0.164 nan 4.420 nan 0.000 0.218 141 P C 1.156 178.234 177.300 -0.370 0.000 1.147 141 P CA 0.938 63.618 63.100 -0.700 0.000 0.827 141 P CB 0.260 31.471 31.700 -0.815 0.000 0.778 142 S N -1.263 114.279 115.700 -0.264 0.000 2.442 142 S HA 0.156 4.626 4.470 0.001 0.000 0.236 142 S C 1.436 175.924 174.600 -0.188 0.000 1.007 142 S CA 1.028 59.121 58.200 -0.177 0.000 0.965 142 S CB -0.832 62.298 63.200 -0.117 0.000 0.773 142 S HN 0.569 nan 8.310 nan 0.000 0.504 143 G N 0.852 109.503 108.800 -0.248 0.000 2.445 143 G HA2 -0.031 3.929 3.960 0.001 0.000 0.212 143 G HA3 -0.031 3.929 3.960 0.001 0.000 0.212 143 G C -0.869 173.841 174.900 -0.315 0.000 1.217 143 G CA -0.505 44.317 45.100 -0.464 0.000 1.002 143 G HN 0.349 nan 8.290 nan 0.000 0.574 144 F N 0.301 120.285 119.950 0.056 0.000 2.629 144 F HA 0.767 5.295 4.527 0.001 0.000 0.316 144 F C 0.809 176.622 175.800 0.022 0.000 1.081 144 F CA -0.565 57.467 58.000 0.054 0.000 0.954 144 F CB 1.415 40.450 39.000 0.059 0.000 1.337 144 F HN 0.941 nan 8.300 nan 0.000 0.474 145 S N 0.371 116.221 115.700 0.250 0.000 2.568 145 S HA 0.187 4.658 4.470 0.001 0.000 0.282 145 S C -2.039 172.623 174.600 0.104 0.000 1.338 145 S CA -0.777 57.500 58.200 0.128 0.000 1.045 145 S CB 0.740 63.996 63.200 0.092 0.000 0.873 145 S HN 0.461 nan 8.310 nan 0.000 0.516 146 P HA -0.019 nan 4.420 nan 0.000 0.229 146 P C 0.747 178.048 177.300 0.002 0.000 1.150 146 P CA 0.864 63.986 63.100 0.035 0.000 0.765 146 P CB 0.043 31.756 31.700 0.021 0.000 0.783 147 E N -0.558 119.641 120.200 -0.001 0.000 2.016 147 E HA -0.101 4.250 4.350 0.001 0.000 0.190 147 E C 1.968 178.512 176.600 -0.093 0.000 0.985 147 E CA 0.835 57.216 56.400 -0.032 0.000 0.802 147 E CB -1.208 28.487 29.700 -0.009 0.000 0.762 147 E HN 0.010 nan 8.360 nan 0.000 0.448 148 V N 0.814 120.659 119.914 -0.115 0.000 2.548 148 V HA -0.248 3.872 4.120 0.001 0.000 0.249 148 V C 1.599 177.457 176.094 -0.393 0.000 1.055 148 V CA 1.666 63.773 62.300 -0.321 0.000 1.065 148 V CB -0.280 31.319 31.823 -0.373 0.000 0.681 148 V HN 0.287 nan 8.190 nan 0.000 0.462 149 Q N 0.068 119.774 119.800 -0.156 0.000 2.135 149 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 149 Q C 2.271 178.178 176.000 -0.155 0.000 0.981 149 Q CA 2.069 57.822 55.803 -0.083 0.000 0.856 149 Q CB -0.341 28.438 28.738 0.069 0.000 0.902 149 Q HN 0.646 nan 8.270 nan 0.000 0.425 150 K N 1.150 121.466 120.400 -0.140 0.000 2.009 150 K HA -0.178 4.142 4.320 0.001 0.000 0.210 150 K C 2.015 178.506 176.600 -0.182 0.000 1.049 150 K CA 1.429 57.638 56.287 -0.130 0.000 0.929 150 K CB -0.108 32.334 32.500 -0.096 0.000 0.714 150 K HN 0.149 nan 8.250 nan 0.000 0.440 151 I N 0.329 120.744 120.570 -0.258 0.000 2.099 151 I HA -0.317 3.853 4.170 0.001 0.000 0.239 151 I C 2.280 178.194 176.117 -0.338 0.000 1.066 151 I CA 1.287 62.400 61.300 -0.311 0.000 1.324 151 I CB -0.577 37.153 38.000 -0.450 0.000 1.037 151 I HN 0.041 nan 8.210 nan 0.000 0.401 152 V N 1.073 120.713 119.914 -0.457 0.000 2.233 152 V HA -0.310 3.811 4.120 0.001 0.000 0.247 152 V C 2.621 178.555 176.094 -0.266 0.000 1.050 152 V CA 1.982 64.058 62.300 -0.372 0.000 1.010 152 V CB -0.800 30.794 31.823 -0.381 0.000 0.637 152 V HN 0.379 nan 8.190 nan 0.000 0.444 153 R N -0.505 119.860 120.500 -0.226 0.000 2.174 153 R HA -0.305 4.035 4.340 0.001 0.000 0.253 153 R C 2.341 178.541 176.300 -0.168 0.000 1.165 153 R CA 2.160 58.147 56.100 -0.188 0.000 0.984 153 R CB -0.355 29.866 30.300 -0.132 0.000 0.873 153 R HN 0.663 nan 8.270 nan 0.000 0.456 154 Q N 0.184 119.886 119.800 -0.162 0.000 2.096 154 Q HA -0.098 4.243 4.340 0.001 0.000 0.197 154 Q C 1.906 177.824 176.000 -0.136 0.000 0.964 154 Q CA 0.905 56.630 55.803 -0.132 0.000 0.838 154 Q CB 0.218 28.886 28.738 -0.117 0.000 0.906 154 Q HN 0.085 nan 8.270 nan 0.000 0.444 155 R N 0.531 120.938 120.500 -0.155 0.000 2.096 155 R HA -0.114 4.226 4.340 0.001 0.000 0.235 155 R C 2.096 178.288 176.300 -0.180 0.000 1.127 155 R CA 1.450 57.462 56.100 -0.146 0.000 0.968 155 R CB -0.565 29.668 30.300 -0.111 0.000 0.861 155 R HN 0.539 nan 8.270 nan 0.000 0.440 156 Q N 0.180 119.864 119.800 -0.194 0.000 2.170 156 Q HA -0.170 4.171 4.340 0.001 0.000 0.203 156 Q C 1.817 177.734 176.000 -0.138 0.000 0.976 156 Q CA 1.289 56.981 55.803 -0.185 0.000 0.858 156 Q CB -0.091 28.451 28.738 -0.326 0.000 0.907 156 Q HN 0.278 nan 8.270 nan 0.000 0.433 157 E N 1.249 121.371 120.200 -0.129 0.000 2.150 157 E HA -0.165 4.186 4.350 0.001 0.000 0.193 157 E C 1.410 177.949 176.600 -0.101 0.000 0.985 157 E CA 1.058 57.403 56.400 -0.091 0.000 0.814 157 E CB 0.199 29.857 29.700 -0.070 0.000 0.752 157 E HN 0.369 nan 8.360 nan 0.000 0.466 158 E N -0.314 119.798 120.200 -0.146 0.000 2.274 158 E HA -0.082 4.269 4.350 0.001 0.000 0.194 158 E C 1.361 177.728 176.600 -0.388 0.000 0.996 158 E CA 0.544 56.844 56.400 -0.166 0.000 0.840 158 E CB 0.050 29.667 29.700 -0.138 0.000 0.772 158 E HN 0.329 nan 8.360 nan 0.000 0.491 159 L N 0.835 121.730 121.223 -0.547 0.000 2.629 159 L HA 0.148 4.488 4.340 0.001 0.000 0.230 159 L C 0.891 177.444 176.870 -0.528 0.000 1.151 159 L CA -0.292 53.894 54.840 -1.092 0.000 0.924 159 L CB -0.045 41.443 42.059 -0.951 0.000 1.137 159 L HN 0.288 nan 8.230 nan 0.000 0.457 160 C N 0.095 119.287 119.300 -0.180 0.000 4.365 160 C HA -0.205 4.256 4.460 0.001 0.000 0.299 160 C C 0.777 175.775 174.990 0.013 0.000 1.409 160 C CA 0.319 59.340 59.018 0.006 0.000 2.007 160 C CB -2.209 25.625 27.740 0.157 0.000 1.264 160 C HN 0.640 nan 8.230 nan 0.000 0.777 161 L N 0.242 121.466 121.223 0.001 0.000 3.229 161 L HA 0.461 4.802 4.340 0.001 0.000 0.286 161 L C 1.456 178.433 176.870 0.179 0.000 1.239 161 L CA 0.417 55.314 54.840 0.095 0.000 1.035 161 L CB 0.079 42.231 42.059 0.156 0.000 1.408 161 L HN 0.658 nan 8.230 nan 0.000 0.593 162 A N 1.100 123.966 122.820 0.076 0.000 2.445 162 A HA 0.346 4.667 4.320 0.001 0.000 0.242 162 A C 1.274 178.898 177.584 0.068 0.000 1.075 162 A CA 0.192 52.256 52.037 0.046 0.000 0.777 162 A CB 0.095 19.092 19.000 -0.005 0.000 1.013 162 A HN 0.680 nan 8.150 nan 0.000 0.493 163 R N 0.331 120.870 120.500 0.064 0.000 3.875 163 R HA -0.230 4.111 4.340 0.001 0.000 0.321 163 R C -0.353 175.992 176.300 0.075 0.000 1.196 163 R CA 1.949 58.083 56.100 0.057 0.000 0.868 163 R CB -2.704 27.612 30.300 0.027 0.000 1.333 163 R HN 1.362 nan 8.270 nan 0.000 0.522 164 Q N -1.048 118.834 119.800 0.136 0.000 3.449 164 Q HA 0.417 4.758 4.340 0.001 0.000 0.272 164 Q C -1.665 174.387 176.000 0.086 0.000 0.787 164 Q CA -0.875 54.978 55.803 0.083 0.000 0.904 164 Q CB 0.516 29.262 28.738 0.014 0.000 1.536 164 Q HN 0.300 nan 8.270 nan 0.000 0.387 165 Y N 0.654 120.935 120.300 -0.033 0.000 2.534 165 Y HA 0.556 5.107 4.550 0.001 0.000 0.345 165 Y C -0.625 175.261 175.900 -0.022 0.000 1.031 165 Y CA -0.800 57.279 58.100 -0.035 0.000 1.022 165 Y CB 2.110 40.559 38.460 -0.018 0.000 1.292 165 Y HN 0.472 nan 8.280 nan 0.000 0.459 166 R N 1.563 122.131 120.500 0.114 0.000 2.803 166 R HA 0.767 5.108 4.340 0.001 0.000 0.276 166 R C -1.878 174.485 176.300 0.105 0.000 0.978 166 R CA -1.064 55.086 56.100 0.084 0.000 0.939 166 R CB 1.319 31.635 30.300 0.026 0.000 1.179 166 R HN 0.401 nan 8.270 nan 0.000 0.472 167 L N 2.392 123.667 121.223 0.088 0.000 2.397 167 L HA 0.323 4.664 4.340 0.001 0.000 0.271 167 L C -0.036 176.884 176.870 0.084 0.000 1.148 167 L CA -0.329 54.565 54.840 0.091 0.000 0.825 167 L CB 0.753 42.853 42.059 0.067 0.000 1.117 167 L HN 0.614 nan 8.230 nan 0.000 0.456 168 I N 5.878 126.515 120.570 0.111 0.000 2.321 168 I HA 0.282 4.453 4.170 0.001 0.000 0.291 168 I C -1.916 174.245 176.117 0.074 0.000 0.998 168 I CA -1.753 59.597 61.300 0.084 0.000 1.227 168 I CB 1.622 39.687 38.000 0.108 0.000 1.368 168 I HN 0.456 nan 8.210 nan 0.000 0.466 169 P HA 0.252 nan 4.420 nan 0.000 0.276 169 P C -1.122 176.132 177.300 -0.077 0.000 1.244 169 P CA -0.189 62.937 63.100 0.044 0.000 0.801 169 P CB 0.690 32.407 31.700 0.028 0.000 1.006 170 H N 1.666 120.782 119.070 0.077 0.000 3.013 170 H HA 0.212 4.768 4.556 0.001 0.000 0.326 170 H C -0.165 175.210 175.328 0.079 0.000 0.973 170 H CA -0.327 55.778 56.048 0.095 0.000 1.369 170 H CB 1.258 31.080 29.762 0.099 0.000 1.598 170 H HN 0.466 nan 8.280 nan 0.000 0.518 171 N N 0.822 119.629 118.700 0.177 0.000 2.307 171 N HA 0.119 4.860 4.740 0.001 0.000 0.248 171 N C 1.167 176.767 175.510 0.150 0.000 1.322 171 N CA 0.139 53.275 53.050 0.144 0.000 0.861 171 N CB 0.919 39.478 38.487 0.120 0.000 1.303 171 N HN 0.749 nan 8.380 nan 0.000 0.498 172 G N 0.198 109.098 108.800 0.167 0.000 2.186 172 G HA2 -0.478 3.482 3.960 0.001 0.000 0.266 172 G HA3 -0.478 3.482 3.960 0.001 0.000 0.266 172 G C 0.660 175.643 174.900 0.139 0.000 0.982 172 G CA 0.764 45.949 45.100 0.141 0.000 0.670 172 G HN 0.459 nan 8.290 nan 0.000 0.533 173 Y N 0.218 120.549 120.300 0.051 0.000 2.132 173 Y HA -0.259 4.291 4.550 0.001 0.000 0.280 173 Y C 2.543 178.465 175.900 0.037 0.000 1.193 173 Y CA 2.466 60.589 58.100 0.039 0.000 1.157 173 Y CB -0.183 38.297 38.460 0.033 0.000 0.966 173 Y HN 0.440 nan 8.280 nan 0.000 0.511 174 C N 1.738 121.177 119.300 0.232 0.000 2.492 174 C HA 0.230 4.691 4.460 0.001 0.000 0.317 174 C C -0.807 174.230 174.990 0.078 0.000 1.347 174 C CA -0.206 58.902 59.018 0.151 0.000 1.759 174 C CB -2.320 25.520 27.740 0.166 0.000 2.127 174 C HN 0.751 nan 8.230 nan 0.000 0.579 175 D N -0.500 119.931 120.400 0.052 0.000 4.621 175 D HA 0.152 4.792 4.640 0.001 0.000 0.241 175 D C -0.195 176.148 176.300 0.073 0.000 1.065 175 D CA 1.178 55.203 54.000 0.040 0.000 1.247 175 D CB -1.166 39.636 40.800 0.004 0.000 0.793 175 D HN 0.599 nan 8.370 nan 0.000 0.391 176 G N -0.633 108.220 108.800 0.090 0.000 2.687 176 G HA2 1.173 5.134 3.960 0.001 0.000 0.291 176 G HA3 1.173 5.134 3.960 0.001 0.000 0.291 176 G C -0.826 174.125 174.900 0.085 0.000 1.420 176 G CA 0.104 45.272 45.100 0.114 0.000 0.796 176 G HN 1.158 nan 8.290 nan 0.000 0.485 177 K N 0.000 120.412 120.400 0.020 0.000 2.780 177 K HA 0.000 4.321 4.320 0.001 0.000 0.191 177 K CA 0.000 nan 56.287 nan 0.000 0.838 177 K CB 0.000 nan 32.500 nan 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543