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 1u3a_1_A DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HAYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVP DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.649 176.000 -0.584 0.000 1.003 2 Q CA 0.000 55.573 55.803 -0.383 0.000 1.022 2 Q CB 0.000 28.460 28.738 -0.464 0.000 1.108 3 Y N 1.410 121.533 120.300 -0.295 0.000 2.439 3 Y HA 0.409 4.959 4.550 -0.000 0.000 0.281 3 Y C -0.214 175.608 175.900 -0.130 0.000 1.145 3 Y CA 0.412 58.326 58.100 -0.310 0.000 1.252 3 Y CB 0.734 38.727 38.460 -0.778 0.000 1.271 3 Y HN 0.096 nan 8.280 nan 0.000 0.516 4 E N 1.586 121.843 120.200 0.095 0.000 7.393 4 E HA -0.185 4.165 4.350 0.000 0.000 0.240 4 E C -1.344 175.072 176.600 -0.306 0.000 0.908 4 E CA 0.012 56.398 56.400 -0.022 0.000 1.573 4 E CB -0.474 29.190 29.700 -0.060 0.000 0.911 4 E HN 0.264 nan 8.360 nan 0.000 0.268 5 D N 2.001 122.197 120.400 -0.340 0.000 2.472 5 D HA 0.287 4.927 4.640 0.000 0.000 0.248 5 D C 1.299 177.388 176.300 -0.352 0.000 1.174 5 D CA 2.197 55.827 54.000 -0.616 0.000 0.883 5 D CB 0.371 41.092 40.800 -0.133 0.000 1.149 5 D HN 0.695 nan 8.370 nan 0.000 0.488 6 G N 1.995 110.561 108.800 -0.390 0.000 2.218 6 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 6 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 6 G C 1.040 175.842 174.900 -0.163 0.000 0.994 6 G CA 0.894 45.877 45.100 -0.195 0.000 0.637 6 G HN 0.867 nan 8.290 nan 0.000 0.505 7 K N 0.156 120.432 120.400 -0.206 0.000 2.230 7 K HA 0.443 4.763 4.320 0.000 0.000 0.219 7 K C 2.020 178.577 176.600 -0.073 0.000 1.033 7 K CA 1.626 57.847 56.287 -0.109 0.000 0.937 7 K CB -0.733 31.721 32.500 -0.075 0.000 1.018 7 K HN 0.710 nan 8.250 nan 0.000 0.463 8 Q N -0.393 119.376 119.800 -0.050 0.000 2.282 8 Q HA 0.187 4.527 4.340 0.000 0.000 0.206 8 Q C -0.176 175.870 176.000 0.076 0.000 0.878 8 Q CA -0.279 55.541 55.803 0.028 0.000 0.944 8 Q CB 0.068 28.853 28.738 0.079 0.000 1.100 8 Q HN 0.769 nan 8.270 nan 0.000 0.509 9 Y N -1.500 118.772 120.300 -0.046 0.000 2.670 9 Y HA 0.735 5.285 4.550 0.000 0.000 0.334 9 Y C -0.896 175.026 175.900 0.036 0.000 1.185 9 Y CA -0.887 57.193 58.100 -0.034 0.000 1.053 9 Y CB 0.875 39.311 38.460 -0.040 0.000 1.298 9 Y HN -0.024 nan 8.280 nan 0.000 0.459 10 T N -1.575 113.082 114.554 0.173 0.000 2.901 10 T HA 0.685 5.035 4.350 0.000 0.000 0.293 10 T C -1.010 173.902 174.700 0.354 0.000 1.084 10 T CA -0.885 61.292 62.100 0.128 0.000 1.008 10 T CB 1.616 70.516 68.868 0.053 0.000 1.170 10 T HN 0.760 nan 8.240 nan 0.000 0.509 11 T N 2.297 117.012 114.554 0.269 0.000 2.795 11 T HA 0.528 4.878 4.350 0.000 0.000 0.282 11 T C 0.061 174.821 174.700 0.101 0.000 0.980 11 T CA -0.636 61.599 62.100 0.226 0.000 1.012 11 T CB 0.415 69.425 68.868 0.237 0.000 0.936 11 T HN 0.481 nan 8.240 nan 0.000 0.457 12 L N 3.431 124.679 121.223 0.040 0.000 2.380 12 L HA 0.268 4.608 4.340 0.000 0.000 0.273 12 L C 1.842 178.717 176.870 0.007 0.000 1.138 12 L CA -0.418 54.449 54.840 0.045 0.000 0.832 12 L CB 0.588 42.678 42.059 0.051 0.000 1.124 12 L HN 0.783 nan 8.230 nan 0.000 0.454 13 E N 2.481 122.692 120.200 0.019 0.000 2.033 13 E HA -0.193 4.157 4.350 0.000 0.000 0.199 13 E C -0.002 176.595 176.600 -0.005 0.000 1.011 13 E CA 1.444 57.849 56.400 0.009 0.000 0.815 13 E CB -0.014 29.693 29.700 0.012 0.000 0.755 13 E HN 0.512 nan 8.360 nan 0.000 0.451 14 K N 1.747 122.142 120.400 -0.008 0.000 2.347 14 K HA 0.387 4.707 4.320 0.000 0.000 0.262 14 K C -2.805 173.777 176.600 -0.030 0.000 1.052 14 K CA -1.947 54.330 56.287 -0.018 0.000 0.946 14 K CB 1.229 33.721 32.500 -0.014 0.000 1.220 14 K HN -0.208 nan 8.250 nan 0.000 0.450 15 P HA -0.098 nan 4.420 nan 0.000 0.265 15 P C -0.569 176.704 177.300 -0.044 0.000 1.187 15 P CA -0.270 62.792 63.100 -0.063 0.000 0.766 15 P CB 0.536 32.188 31.700 -0.081 0.000 0.820 16 V N 2.739 122.627 119.914 -0.043 0.000 2.348 16 V HA 0.434 4.554 4.120 0.000 0.000 0.270 16 V C 0.681 176.762 176.094 -0.021 0.000 1.037 16 V CA -0.768 61.514 62.300 -0.030 0.000 0.872 16 V CB 0.383 32.186 31.823 -0.033 0.000 1.002 16 V HN 0.680 nan 8.190 nan 0.000 0.464 17 A N 3.857 126.668 122.820 -0.015 0.000 2.407 17 A HA 0.588 4.908 4.320 0.000 0.000 0.248 17 A C 1.525 179.110 177.584 0.000 0.000 1.082 17 A CA 0.472 52.504 52.037 -0.010 0.000 0.785 17 A CB -0.005 18.990 19.000 -0.008 0.000 1.020 17 A HN 2.093 nan 8.150 nan 0.000 0.489 18 G N -0.150 108.652 108.800 0.002 0.000 2.175 18 G HA2 0.097 4.057 3.960 0.000 0.000 0.265 18 G HA3 0.097 4.057 3.960 0.000 0.000 0.265 18 G C 0.661 175.570 174.900 0.015 0.000 0.979 18 G CA 0.727 45.833 45.100 0.010 0.000 0.663 18 G HN 2.175 nan 8.290 nan 0.000 0.533 19 A N 0.405 123.230 122.820 0.007 0.000 2.483 19 A HA 0.609 4.929 4.320 0.000 0.000 0.238 19 A C -0.800 176.774 177.584 -0.016 0.000 1.070 19 A CA -0.313 51.724 52.037 -0.000 0.000 0.770 19 A CB 0.026 19.020 19.000 -0.011 0.000 1.008 19 A HN 0.265 nan 8.150 nan 0.000 0.497 20 P HA 0.002 nan 4.420 nan 0.000 0.267 20 P C 0.769 178.042 177.300 -0.045 0.000 1.201 20 P CA -0.051 63.011 63.100 -0.063 0.000 0.775 20 P CB 0.427 32.035 31.700 -0.154 0.000 0.854 21 Q N 0.996 120.776 119.800 -0.033 0.000 2.061 21 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 21 Q C -0.235 175.755 176.000 -0.018 0.000 0.984 21 Q CA 1.279 57.069 55.803 -0.021 0.000 0.846 21 Q CB 0.117 28.841 28.738 -0.024 0.000 0.902 21 Q HN 0.250 nan 8.270 nan 0.000 0.421 22 V N 1.527 121.420 119.914 -0.034 0.000 2.443 22 V HA 0.368 4.488 4.120 0.000 0.000 0.293 22 V C -0.783 175.267 176.094 -0.074 0.000 1.021 22 V CA -0.506 61.779 62.300 -0.026 0.000 0.848 22 V CB 1.675 33.486 31.823 -0.020 0.000 0.998 22 V HN 0.224 nan 8.190 nan 0.000 0.424 23 L N 4.295 125.478 121.223 -0.066 0.000 2.349 23 L HA 0.638 4.978 4.340 0.000 0.000 0.278 23 L C -0.251 176.553 176.870 -0.109 0.000 0.996 23 L CA -0.333 54.368 54.840 -0.231 0.000 0.825 23 L CB 2.055 43.900 42.059 -0.357 0.000 1.243 23 L HN 0.814 nan 8.230 nan 0.000 0.412 24 E N 3.861 123.957 120.200 -0.173 0.000 2.166 24 E HA 0.439 4.789 4.350 0.000 0.000 0.275 24 E C -1.671 174.872 176.600 -0.094 0.000 0.941 24 E CA -0.515 55.870 56.400 -0.025 0.000 0.784 24 E CB 1.334 31.031 29.700 -0.005 0.000 1.115 24 E HN 0.344 nan 8.360 nan 0.000 0.399 25 F N 4.519 124.587 119.950 0.197 0.000 2.450 25 F HA 0.520 5.047 4.527 0.000 0.000 0.332 25 F C -0.257 175.643 175.800 0.168 0.000 1.093 25 F CA -0.600 57.506 58.000 0.176 0.000 1.003 25 F CB 1.087 40.184 39.000 0.161 0.000 1.151 25 F HN 0.454 nan 8.300 nan 0.000 0.474 26 F N -0.108 119.855 119.950 0.022 0.000 2.692 26 F HA 0.810 5.338 4.527 0.000 0.000 0.320 26 F C -1.083 174.558 175.800 -0.266 0.000 1.123 26 F CA -1.432 56.483 58.000 -0.141 0.000 0.961 26 F CB 1.497 40.304 39.000 -0.320 0.000 1.383 26 F HN 0.302 nan 8.300 nan 0.000 0.483 27 S N 0.479 115.981 115.700 -0.330 0.000 2.541 27 S HA 0.529 4.999 4.470 0.000 0.000 0.280 27 S C -0.256 174.366 174.600 0.037 0.000 1.112 27 S CA -0.539 57.343 58.200 -0.530 0.000 0.925 27 S CB 0.706 63.855 63.200 -0.084 0.000 1.067 27 S HN 0.579 nan 8.310 nan 0.000 0.479 28 F N 2.527 122.593 119.950 0.193 0.000 2.546 28 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 28 F C 1.050 176.832 175.800 -0.031 0.000 1.120 28 F CA 0.592 58.654 58.000 0.103 0.000 1.456 28 F CB -0.257 38.671 39.000 -0.121 0.000 1.088 28 F HN 0.576 nan 8.300 nan 0.000 0.572 29 F N -1.912 118.295 119.950 0.428 0.000 2.698 29 F HA 0.222 4.750 4.527 0.000 0.000 0.295 29 F C 0.792 176.826 175.800 0.391 0.000 1.124 29 F CA -0.376 57.835 58.000 0.351 0.000 1.426 29 F CB -0.066 39.102 39.000 0.281 0.000 1.120 29 F HN -0.154 nan 8.300 nan 0.000 0.583 30 C N 1.628 121.248 119.300 0.533 0.000 3.006 30 C HA 0.487 4.947 4.460 0.000 0.000 0.359 30 C C -2.473 172.742 174.990 0.374 0.000 1.103 30 C CA -1.664 57.588 59.018 0.389 0.000 1.286 30 C CB 1.236 29.133 27.740 0.261 0.000 1.694 30 C HN -0.027 nan 8.230 nan 0.000 0.511 31 P HA 0.264 nan 4.420 nan 0.000 0.277 31 P C -0.477 177.067 177.300 0.407 0.000 1.276 31 P CA 0.229 63.454 63.100 0.208 0.000 0.788 31 P CB 0.564 32.327 31.700 0.105 0.000 1.114 32 H N -1.589 117.651 119.070 0.282 0.000 2.509 32 H HA 0.284 4.840 4.556 -0.000 0.000 0.360 32 H C 1.686 177.230 175.328 0.359 0.000 1.398 32 H CA -0.423 55.804 56.048 0.297 0.000 1.429 32 H CB 0.498 30.390 29.762 0.215 0.000 1.611 32 H HN 0.419 nan 8.280 nan 0.000 0.606 33 A N 0.863 123.987 122.820 0.507 0.000 1.869 33 A HA -0.317 4.003 4.320 0.000 0.000 0.218 33 A C 2.160 180.024 177.584 0.466 0.000 1.203 33 A CA 2.324 54.692 52.037 0.552 0.000 0.638 33 A CB -1.232 17.965 19.000 0.329 0.000 0.831 33 A HN 0.831 nan 8.150 nan 0.000 0.450 34 Y N 0.369 120.815 120.300 0.244 0.000 2.114 34 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 34 Y C 2.551 178.510 175.900 0.098 0.000 1.143 34 Y CA 2.414 60.605 58.100 0.152 0.000 1.135 34 Y CB -0.433 38.092 38.460 0.108 0.000 0.980 34 Y HN 0.446 nan 8.280 nan 0.000 0.499 35 Q N -1.097 118.769 119.800 0.110 0.000 2.230 35 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 35 Q C 2.138 178.078 176.000 -0.100 0.000 0.963 35 Q CA 1.468 57.243 55.803 -0.046 0.000 0.866 35 Q CB -0.324 28.473 28.738 0.099 0.000 0.931 35 Q HN 0.613 nan 8.270 nan 0.000 0.452 36 F N 1.825 121.692 119.950 -0.139 0.000 2.146 36 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 36 F C 1.895 177.402 175.800 -0.488 0.000 1.096 36 F CA 1.338 59.168 58.000 -0.283 0.000 1.275 36 F CB 0.239 39.053 39.000 -0.311 0.000 1.008 36 F HN -0.004 nan 8.300 nan 0.000 0.480 37 E N 0.038 120.106 120.200 -0.220 0.000 2.106 37 E HA -0.272 4.078 4.350 0.000 0.000 0.192 37 E C 2.119 178.251 176.600 -0.779 0.000 0.984 37 E CA 1.298 57.427 56.400 -0.452 0.000 0.806 37 E CB -0.366 29.175 29.700 -0.265 0.000 0.750 37 E HN 0.627 nan 8.360 nan 0.000 0.458 38 E N 1.072 120.902 120.200 -0.617 0.000 2.058 38 E HA -0.192 4.158 4.350 0.000 0.000 0.194 38 E C 2.125 178.491 176.600 -0.390 0.000 0.997 38 E CA 1.358 57.442 56.400 -0.526 0.000 0.801 38 E CB 0.031 29.424 29.700 -0.513 0.000 0.746 38 E HN 0.054 nan 8.360 nan 0.000 0.450 39 V N 1.166 120.843 119.914 -0.395 0.000 2.427 39 V HA -0.217 3.903 4.120 0.000 0.000 0.248 39 V C 2.454 178.317 176.094 -0.385 0.000 1.051 39 V CA 1.441 63.528 62.300 -0.354 0.000 1.048 39 V CB -0.437 31.158 31.823 -0.380 0.000 0.666 39 V HN 0.339 nan 8.190 nan 0.000 0.456 40 L N -0.155 120.766 121.223 -0.503 0.000 2.017 40 L HA -0.158 4.182 4.340 0.000 0.000 0.208 40 L C 2.521 179.311 176.870 -0.133 0.000 1.073 40 L CA 2.063 56.672 54.840 -0.385 0.000 0.745 40 L CB -1.005 40.816 42.059 -0.397 0.000 0.894 40 L HN 0.390 nan 8.230 nan 0.000 0.432 41 H N -0.630 118.338 119.070 -0.170 0.000 2.352 41 H HA -0.126 4.430 4.556 0.000 0.000 0.299 41 H C 2.245 177.505 175.328 -0.113 0.000 1.097 41 H CA 1.855 57.834 56.048 -0.113 0.000 1.311 41 H CB -0.583 29.126 29.762 -0.089 0.000 1.377 41 H HN 0.269 nan 8.280 nan 0.000 0.504 42 I N 0.110 120.664 120.570 -0.027 0.000 2.226 42 I HA -0.207 3.963 4.170 0.000 0.000 0.245 42 I C 2.711 178.756 176.117 -0.120 0.000 1.100 42 I CA 1.169 62.431 61.300 -0.063 0.000 1.374 42 I CB -1.038 36.914 38.000 -0.079 0.000 1.057 42 I HN 0.150 nan 8.210 nan 0.000 0.413 43 S N 0.158 115.764 115.700 -0.157 0.000 2.368 43 S HA -0.213 4.257 4.470 0.000 0.000 0.225 43 S C 1.843 176.382 174.600 -0.101 0.000 1.030 43 S CA 1.723 59.826 58.200 -0.161 0.000 0.999 43 S CB -0.307 62.777 63.200 -0.192 0.000 0.844 43 S HN 0.403 nan 8.310 nan 0.000 0.459 44 D N 1.125 121.483 120.400 -0.071 0.000 2.117 44 D HA -0.067 4.573 4.640 0.000 0.000 0.197 44 D C 1.822 178.101 176.300 -0.035 0.000 0.987 44 D CA 1.207 55.184 54.000 -0.039 0.000 0.829 44 D CB -0.799 39.993 40.800 -0.013 0.000 0.961 44 D HN 0.570 nan 8.370 nan 0.000 0.460 45 N N -0.369 118.310 118.700 -0.035 0.000 2.244 45 N HA -0.092 4.648 4.740 0.000 0.000 0.183 45 N C 1.851 177.337 175.510 -0.040 0.000 1.016 45 N CA 0.399 53.431 53.050 -0.031 0.000 0.866 45 N CB 0.255 38.731 38.487 -0.019 0.000 0.980 45 N HN -0.043 nan 8.380 nan 0.000 0.430 46 V N 1.264 121.139 119.914 -0.065 0.000 2.307 46 V HA -0.221 3.899 4.120 0.000 0.000 0.245 46 V C 2.264 178.343 176.094 -0.025 0.000 1.045 46 V CA 1.468 63.737 62.300 -0.052 0.000 1.024 46 V CB -0.420 31.350 31.823 -0.089 0.000 0.651 46 V HN 0.274 nan 8.190 nan 0.000 0.449 47 K N 0.359 120.740 120.400 -0.031 0.000 2.020 47 K HA -0.268 4.052 4.320 0.000 0.000 0.212 47 K C 2.222 178.812 176.600 -0.016 0.000 1.050 47 K CA 1.933 58.208 56.287 -0.021 0.000 0.929 47 K CB -0.202 32.283 32.500 -0.024 0.000 0.714 47 K HN 0.323 nan 8.250 nan 0.000 0.443 48 K N 0.289 120.678 120.400 -0.018 0.000 2.218 48 K HA -0.157 4.163 4.320 0.000 0.000 0.205 48 K C 1.332 177.926 176.600 -0.011 0.000 1.046 48 K CA 1.615 57.894 56.287 -0.014 0.000 0.933 48 K CB 0.063 32.554 32.500 -0.015 0.000 0.728 48 K HN 0.157 nan 8.250 nan 0.000 0.454 49 K N 0.270 120.663 120.400 -0.012 0.000 2.397 49 K HA 0.174 4.495 4.320 0.000 0.000 0.202 49 K C -0.137 176.458 176.600 -0.009 0.000 1.022 49 K CA -0.133 56.149 56.287 -0.009 0.000 1.141 49 K CB 0.439 32.935 32.500 -0.007 0.000 0.857 49 K HN 0.037 nan 8.250 nan 0.000 0.514 50 L N 2.436 123.653 121.223 -0.010 0.000 2.371 50 L HA 0.243 4.583 4.340 0.000 0.000 0.272 50 L C -1.857 175.005 176.870 -0.014 0.000 1.124 50 L CA -1.996 52.836 54.840 -0.014 0.000 0.816 50 L CB 0.130 42.181 42.059 -0.014 0.000 1.129 50 L HN -0.111 nan 8.230 nan 0.000 0.448 51 P HA -0.018 nan 4.420 nan 0.000 0.271 51 P C 0.850 178.142 177.300 -0.014 0.000 1.228 51 P CA 0.476 63.566 63.100 -0.016 0.000 0.797 51 P CB 0.429 32.116 31.700 -0.022 0.000 0.914 52 E N 0.913 121.106 120.200 -0.012 0.000 2.041 52 E HA -0.221 4.129 4.350 0.000 0.000 0.227 52 E C 1.952 178.546 176.600 -0.011 0.000 1.039 52 E CA 2.153 58.547 56.400 -0.010 0.000 0.904 52 E CB -1.826 27.868 29.700 -0.009 0.000 0.808 52 E HN 0.724 nan 8.360 nan 0.000 0.510 53 G N -0.740 108.053 108.800 -0.012 0.000 3.383 53 G HA2 0.394 4.354 3.960 0.000 0.000 0.251 53 G HA3 0.394 4.354 3.960 0.000 0.000 0.251 53 G C -0.001 174.891 174.900 -0.014 0.000 1.203 53 G CA 0.398 45.491 45.100 -0.011 0.000 0.852 53 G HN 0.403 nan 8.290 nan 0.000 0.531 54 V N 1.266 121.170 119.914 -0.016 0.000 2.368 54 V HA 0.255 4.375 4.120 0.000 0.000 0.266 54 V C 0.355 176.439 176.094 -0.017 0.000 1.045 54 V CA -0.762 61.526 62.300 -0.020 0.000 0.899 54 V CB 1.214 33.022 31.823 -0.025 0.000 1.006 54 V HN 0.230 nan 8.190 nan 0.000 0.470 55 K N 5.482 125.871 120.400 -0.018 0.000 2.156 55 K HA 0.487 4.807 4.320 0.000 0.000 0.271 55 K C -0.397 176.189 176.600 -0.022 0.000 0.995 55 K CA -0.691 55.587 56.287 -0.016 0.000 0.890 55 K CB 1.199 33.692 32.500 -0.012 0.000 1.073 55 K HN 0.654 nan 8.250 nan 0.000 0.454 56 M N 4.113 123.702 119.600 -0.018 0.000 2.135 56 M HA 0.109 4.589 4.480 0.000 0.000 0.345 56 M C -0.851 175.434 176.300 -0.024 0.000 1.340 56 M CA 0.019 55.304 55.300 -0.025 0.000 1.162 56 M CB 0.675 33.265 32.600 -0.017 0.000 1.570 56 M HN 0.546 nan 8.290 nan 0.000 0.454 57 T N 4.816 119.330 114.554 -0.066 0.000 2.889 57 T HA 0.329 4.679 4.350 0.000 0.000 0.291 57 T C -0.449 174.183 174.700 -0.112 0.000 0.995 57 T CA -0.518 61.532 62.100 -0.084 0.000 1.092 57 T CB 1.085 69.829 68.868 -0.206 0.000 0.954 57 T HN 0.558 nan 8.240 nan 0.000 0.506 58 K N 2.210 122.655 120.400 0.074 0.000 2.426 58 K HA 0.439 4.759 4.320 0.000 0.000 0.254 58 K C -1.701 175.258 176.600 0.598 0.000 0.936 58 K CA -0.705 55.706 56.287 0.206 0.000 0.801 58 K CB 0.987 33.640 32.500 0.256 0.000 1.139 58 K HN 0.444 nan 8.250 nan 0.000 0.424 59 Y N 1.925 122.331 120.300 0.178 0.000 2.429 59 Y HA 0.255 4.805 4.550 -0.000 0.000 0.342 59 Y C 0.298 176.195 175.900 -0.004 0.000 1.004 59 Y CA -1.242 56.961 58.100 0.171 0.000 1.075 59 Y CB 1.159 39.569 38.460 -0.082 0.000 1.214 59 Y HN 0.545 nan 8.280 nan 0.000 0.455 60 H N 2.326 121.308 119.070 -0.147 0.000 2.525 60 H HA 0.591 5.147 4.556 0.000 0.000 0.339 60 H C -1.404 173.748 175.328 -0.293 0.000 1.109 60 H CA -0.213 55.385 56.048 -0.750 0.000 1.352 60 H CB 1.318 30.620 29.762 -0.767 0.000 1.461 60 H HN 0.427 nan 8.280 nan 0.000 0.533 61 V N 4.726 124.105 119.914 -0.891 0.000 2.588 61 V HA 0.049 4.169 4.120 0.000 0.000 0.304 61 V C 0.117 175.807 176.094 -0.673 0.000 1.042 61 V CA -1.068 60.854 62.300 -0.630 0.000 0.877 61 V CB 1.579 32.990 31.823 -0.686 0.000 0.996 61 V HN 0.715 nan 8.190 nan 0.000 0.425 62 N N 3.805 122.304 118.700 -0.335 0.000 2.645 62 N HA 0.346 5.086 4.740 0.000 0.000 0.233 62 N C -1.084 174.326 175.510 -0.166 0.000 1.058 62 N CA -0.246 52.775 53.050 -0.049 0.000 0.942 62 N CB -0.085 38.473 38.487 0.119 0.000 1.210 62 N HN 0.487 nan 8.380 nan 0.000 0.512 63 F N 3.937 123.909 119.950 0.036 0.000 2.421 63 F HA 0.216 4.743 4.527 0.000 0.000 0.358 63 F C 1.421 177.199 175.800 -0.035 0.000 1.115 63 F CA -0.616 57.384 58.000 0.000 0.000 1.160 63 F CB 0.640 39.640 39.000 -0.000 0.000 1.123 63 F HN 0.295 nan 8.300 nan 0.000 0.508 64 M N 1.085 120.744 119.600 0.098 0.000 2.811 64 M HA -0.234 4.246 4.480 0.000 0.000 0.183 64 M C 1.206 177.384 176.300 -0.204 0.000 0.618 64 M CA 0.997 56.280 55.300 -0.028 0.000 0.633 64 M CB -2.055 30.538 32.600 -0.011 0.000 2.305 64 M HN 0.815 nan 8.290 nan 0.000 0.472 65 G N 0.011 108.638 108.800 -0.288 0.000 3.042 65 G HA2 0.450 4.410 3.960 0.000 0.000 0.212 65 G HA3 0.450 4.410 3.960 0.000 0.000 0.212 65 G C 1.089 175.893 174.900 -0.160 0.000 1.166 65 G CA 0.797 45.553 45.100 -0.573 0.000 0.767 65 G HN 1.047 nan 8.290 nan 0.000 0.546 66 G N 0.901 109.669 108.800 -0.054 0.000 2.582 66 G HA2 -0.367 3.593 3.960 0.000 0.000 0.288 66 G HA3 -0.367 3.593 3.960 0.000 0.000 0.288 66 G C 0.759 175.697 174.900 0.063 0.000 1.247 66 G CA 0.506 45.609 45.100 0.005 0.000 0.972 66 G HN 0.179 nan 8.290 nan 0.000 0.557 67 D N -0.189 120.254 120.400 0.071 0.000 2.144 67 D HA -0.035 4.605 4.640 0.000 0.000 0.199 67 D C 2.514 178.908 176.300 0.156 0.000 0.984 67 D CA 1.116 55.176 54.000 0.101 0.000 0.834 67 D CB -0.182 40.669 40.800 0.085 0.000 0.955 67 D HN 0.312 nan 8.370 nan 0.000 0.465 68 L N 0.393 121.724 121.223 0.180 0.000 2.046 68 L HA -0.093 4.247 4.340 0.000 0.000 0.208 68 L C 2.207 179.308 176.870 0.385 0.000 1.077 68 L CA 1.698 56.698 54.840 0.265 0.000 0.747 68 L CB -0.709 41.533 42.059 0.304 0.000 0.896 68 L HN 0.102 nan 8.230 nan 0.000 0.432 69 G N -0.232 108.848 108.800 0.468 0.000 2.418 69 G HA2 -0.335 3.626 3.960 0.000 0.000 0.217 69 G HA3 -0.335 3.626 3.960 0.000 0.000 0.217 69 G C 1.675 176.790 174.900 0.359 0.000 1.158 69 G CA 0.968 46.443 45.100 0.624 0.000 0.771 69 G HN 0.376 nan 8.290 nan 0.000 0.545 70 K N 0.311 120.849 120.400 0.231 0.000 2.057 70 K HA -0.107 4.213 4.320 0.000 0.000 0.206 70 K C 1.932 178.624 176.600 0.154 0.000 1.050 70 K CA 1.525 57.902 56.287 0.151 0.000 0.935 70 K CB -0.168 32.393 32.500 0.102 0.000 0.715 70 K HN 0.098 nan 8.250 nan 0.000 0.439 71 D N 1.116 121.652 120.400 0.226 0.000 2.144 71 D HA -0.158 4.482 4.640 0.000 0.000 0.199 71 D C 2.024 178.515 176.300 0.318 0.000 0.984 71 D CA 0.975 55.185 54.000 0.349 0.000 0.834 71 D CB -0.112 40.916 40.800 0.381 0.000 0.955 71 D HN 0.258 nan 8.370 nan 0.000 0.465 72 L N 0.588 121.941 121.223 0.215 0.000 2.046 72 L HA -0.152 4.188 4.340 0.000 0.000 0.208 72 L C 2.493 179.379 176.870 0.026 0.000 1.077 72 L CA 1.139 56.038 54.840 0.099 0.000 0.747 72 L CB -0.617 41.398 42.059 -0.073 0.000 0.896 72 L HN 0.016 nan 8.230 nan 0.000 0.432 73 T N -1.262 113.328 114.554 0.060 0.000 2.788 73 T HA -0.288 4.062 4.350 0.000 0.000 0.268 73 T C 1.838 176.597 174.700 0.098 0.000 1.044 73 T CA 1.486 63.673 62.100 0.146 0.000 1.139 73 T CB -0.133 68.836 68.868 0.169 0.000 0.867 73 T HN 0.351 nan 8.240 nan 0.000 0.454 74 Q N 0.288 120.075 119.800 -0.021 0.000 2.123 74 Q HA 0.038 4.379 4.340 0.000 0.000 0.199 74 Q C 2.494 178.406 176.000 -0.147 0.000 0.966 74 Q CA 1.077 56.709 55.803 -0.286 0.000 0.845 74 Q CB -0.237 28.047 28.738 -0.757 0.000 0.907 74 Q HN 0.535 nan 8.270 nan 0.000 0.439 75 A N 0.656 123.597 122.820 0.202 0.000 1.933 75 A HA -0.201 4.119 4.320 0.000 0.000 0.218 75 A C 1.802 179.647 177.584 0.434 0.000 1.175 75 A CA 1.105 53.352 52.037 0.350 0.000 0.628 75 A CB -1.259 18.041 19.000 0.500 0.000 0.814 75 A HN 0.802 nan 8.150 nan 0.000 0.444 76 W N 0.552 122.009 121.300 0.261 0.000 2.402 76 W HA -0.092 4.569 4.660 0.000 0.000 0.286 76 W C 2.215 178.854 176.519 0.200 0.000 1.221 76 W CA 1.311 58.851 57.345 0.325 0.000 1.257 76 W CB -0.050 29.599 29.460 0.315 0.000 1.120 76 W HN 0.442 nan 8.180 nan 0.000 0.551 77 A N 0.187 123.072 122.820 0.108 0.000 1.898 77 A HA -0.160 4.160 4.320 0.000 0.000 0.216 77 A C 2.026 179.541 177.584 -0.116 0.000 1.181 77 A CA 1.924 53.919 52.037 -0.069 0.000 0.620 77 A CB -1.094 17.826 19.000 -0.134 0.000 0.819 77 A HN 0.094 nan 8.150 nan 0.000 0.442 78 V N 0.004 119.857 119.914 -0.100 0.000 2.287 78 V HA -0.284 3.836 4.120 0.000 0.000 0.248 78 V C 3.074 179.192 176.094 0.040 0.000 1.053 78 V CA 1.971 64.207 62.300 -0.108 0.000 1.027 78 V CB -1.325 30.308 31.823 -0.316 0.000 0.646 78 V HN 0.625 nan 8.190 nan 0.000 0.447 79 A N -0.404 122.517 122.820 0.169 0.000 1.873 79 A HA -0.299 4.021 4.320 0.000 0.000 0.218 79 A C 2.262 179.736 177.584 -0.184 0.000 1.193 79 A CA 2.552 54.631 52.037 0.071 0.000 0.629 79 A CB -0.537 18.329 19.000 -0.222 0.000 0.826 79 A HN 0.499 nan 8.150 nan 0.000 0.447 80 M N -0.775 118.619 119.600 -0.345 0.000 2.080 80 M HA -0.188 4.292 4.480 0.000 0.000 0.260 80 M C 2.586 178.820 176.300 -0.109 0.000 1.068 80 M CA 1.595 56.744 55.300 -0.252 0.000 1.109 80 M CB -0.562 31.907 32.600 -0.219 0.000 1.342 80 M HN 0.515 nan 8.290 nan 0.000 0.405 81 A N 0.428 123.197 122.820 -0.085 0.000 1.902 81 A HA -0.102 4.218 4.320 0.000 0.000 0.217 81 A C 2.026 179.599 177.584 -0.018 0.000 1.181 81 A CA 1.343 53.352 52.037 -0.047 0.000 0.623 81 A CB -0.855 18.111 19.000 -0.057 0.000 0.818 81 A HN 0.486 nan 8.150 nan 0.000 0.443 82 L N -1.273 119.952 121.223 0.004 0.000 2.478 82 L HA 0.139 4.479 4.340 0.000 0.000 0.223 82 L C 1.625 178.509 176.870 0.022 0.000 1.140 82 L CA 0.531 55.394 54.840 0.039 0.000 0.842 82 L CB -0.446 41.676 42.059 0.106 0.000 0.953 82 L HN 0.609 nan 8.230 nan 0.000 0.452 83 G N 0.768 109.560 108.800 -0.012 0.000 2.182 83 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 83 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 83 G C 0.531 175.416 174.900 -0.025 0.000 1.042 83 G CA 0.337 45.422 45.100 -0.026 0.000 0.775 83 G HN 0.352 nan 8.290 nan 0.000 0.501 84 V N -3.199 116.696 119.914 -0.032 0.000 3.121 84 V HA 0.525 4.645 4.120 0.000 0.000 0.344 84 V C 1.580 177.618 176.094 -0.094 0.000 1.390 84 V CA 0.903 63.180 62.300 -0.037 0.000 1.177 84 V CB 0.340 32.165 31.823 0.003 0.000 1.163 84 V HN 0.237 nan 8.190 nan 0.000 0.484 85 E N 1.038 121.154 120.200 -0.141 0.000 2.097 85 E HA -0.207 4.143 4.350 0.000 0.000 0.196 85 E C 1.543 178.179 176.600 0.060 0.000 1.000 85 E CA 2.120 58.429 56.400 -0.152 0.000 0.804 85 E CB -0.203 29.393 29.700 -0.173 0.000 0.740 85 E HN 0.618 nan 8.360 nan 0.000 0.454 86 D N 0.013 120.434 120.400 0.036 0.000 2.310 86 D HA -0.082 4.559 4.640 0.000 0.000 0.212 86 D C 1.351 177.676 176.300 0.042 0.000 0.965 86 D CA 0.828 54.862 54.000 0.056 0.000 0.879 86 D CB 0.014 40.834 40.800 0.033 0.000 0.921 86 D HN 0.186 nan 8.370 nan 0.000 0.510 87 K N -0.026 120.374 120.400 0.000 0.000 2.211 87 K HA 0.006 4.326 4.320 0.000 0.000 0.201 87 K C 1.909 178.475 176.600 -0.058 0.000 1.052 87 K CA 0.558 56.827 56.287 -0.030 0.000 0.973 87 K CB 0.631 33.096 32.500 -0.059 0.000 0.766 87 K HN 0.113 nan 8.250 nan 0.000 0.466 88 V N -3.210 116.658 119.914 -0.076 0.000 3.621 88 V HA 0.080 4.200 4.120 0.000 0.000 0.263 88 V C 1.728 177.891 176.094 0.115 0.000 1.272 88 V CA 0.339 62.551 62.300 -0.146 0.000 1.080 88 V CB 0.206 31.682 31.823 -0.577 0.000 0.816 88 V HN -0.012 nan 8.190 nan 0.000 0.451 89 T N 1.748 116.485 114.554 0.304 0.000 2.635 89 T HA -0.180 4.170 4.350 0.000 0.000 0.267 89 T C 1.945 176.904 174.700 0.431 0.000 1.040 89 T CA 2.421 64.828 62.100 0.512 0.000 1.156 89 T CB -0.291 68.817 68.868 0.401 0.000 0.863 89 T HN 0.357 nan 8.240 nan 0.000 0.430 90 V N 2.485 122.576 119.914 0.295 0.000 2.307 90 V HA -0.094 4.026 4.120 0.000 0.000 0.245 90 V C -0.540 175.661 176.094 0.179 0.000 1.045 90 V CA 1.635 64.120 62.300 0.309 0.000 1.024 90 V CB -1.436 30.535 31.823 0.247 0.000 0.651 90 V HN 0.398 nan 8.190 nan 0.000 0.449 91 P HA -0.118 nan 4.420 nan 0.000 0.218 91 P C 1.906 179.139 177.300 -0.112 0.000 1.149 91 P CA 1.415 64.494 63.100 -0.035 0.000 0.817 91 P CB -0.024 31.645 31.700 -0.052 0.000 0.785 92 L N -1.738 119.391 121.223 -0.156 0.000 2.027 92 L HA -0.128 4.212 4.340 0.000 0.000 0.206 92 L C 2.629 179.216 176.870 -0.472 0.000 1.074 92 L CA 1.454 56.035 54.840 -0.431 0.000 0.745 92 L CB -1.050 40.516 42.059 -0.820 0.000 0.898 92 L HN -0.085 nan 8.230 nan 0.000 0.433 93 F N 1.113 120.839 119.950 -0.373 0.000 2.126 93 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 93 F C 2.362 178.031 175.800 -0.220 0.000 1.096 93 F CA 1.752 59.603 58.000 -0.248 0.000 1.255 93 F CB -0.053 38.831 39.000 -0.194 0.000 0.997 93 F HN 0.072 nan 8.300 nan 0.000 0.479 94 E N 0.168 120.005 120.200 -0.604 0.000 2.112 94 E HA -0.058 4.292 4.350 0.000 0.000 0.190 94 E C 2.496 178.870 176.600 -0.377 0.000 0.979 94 E CA 0.766 56.786 56.400 -0.633 0.000 0.814 94 E CB -0.592 28.891 29.700 -0.363 0.000 0.762 94 E HN 0.599 nan 8.360 nan 0.000 0.460 95 G N 1.222 109.862 108.800 -0.267 0.000 2.432 95 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 95 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 95 G C 1.734 176.526 174.900 -0.180 0.000 1.135 95 G CA 0.538 45.523 45.100 -0.192 0.000 0.767 95 G HN 0.090 nan 8.290 nan 0.000 0.550 96 V N 0.058 119.838 119.914 -0.224 0.000 2.283 96 V HA -0.135 3.985 4.120 0.000 0.000 0.243 96 V C 2.770 178.794 176.094 -0.118 0.000 1.039 96 V CA 1.982 64.196 62.300 -0.144 0.000 1.016 96 V CB -0.329 31.384 31.823 -0.185 0.000 0.650 96 V HN 0.377 nan 8.190 nan 0.000 0.449 97 Q N -0.964 118.696 119.800 -0.233 0.000 2.349 97 Q HA 0.028 4.368 4.340 0.000 0.000 0.209 97 Q C 2.097 177.961 176.000 -0.227 0.000 0.920 97 Q CA 0.628 56.308 55.803 -0.204 0.000 0.901 97 Q CB 0.285 28.895 28.738 -0.214 0.000 1.021 97 Q HN 0.580 nan 8.270 nan 0.000 0.519 98 K N 0.124 120.338 120.400 -0.310 0.000 2.157 98 K HA 0.028 4.348 4.320 0.000 0.000 0.207 98 K C 2.106 178.616 176.600 -0.150 0.000 1.030 98 K CA 1.520 57.668 56.287 -0.231 0.000 0.965 98 K CB -0.056 32.271 32.500 -0.288 0.000 0.877 98 K HN 0.114 nan 8.250 nan 0.000 0.460 99 T N -0.533 113.930 114.554 -0.151 0.000 3.088 99 T HA -0.011 4.339 4.350 0.000 0.000 0.259 99 T C 0.569 175.220 174.700 -0.081 0.000 1.122 99 T CA 0.093 62.133 62.100 -0.100 0.000 1.095 99 T CB -0.122 68.690 68.868 -0.093 0.000 0.930 99 T HN 0.217 nan 8.240 nan 0.000 0.508 100 Q N 1.045 120.789 119.800 -0.092 0.000 2.437 100 Q HA -0.217 4.123 4.340 0.000 0.000 0.274 100 Q C 1.073 177.045 176.000 -0.047 0.000 1.165 100 Q CA 0.989 56.755 55.803 -0.061 0.000 0.925 100 Q CB -2.247 26.467 28.738 -0.041 0.000 1.327 100 Q HN 0.912 nan 8.270 nan 0.000 0.505 101 T N -3.154 111.363 114.554 -0.061 0.000 3.088 101 T HA 0.181 4.532 4.350 0.000 0.000 0.259 101 T C 0.728 175.401 174.700 -0.045 0.000 1.122 101 T CA 0.108 62.178 62.100 -0.050 0.000 1.095 101 T CB 0.189 69.023 68.868 -0.057 0.000 0.930 101 T HN 0.325 nan 8.240 nan 0.000 0.508 102 I N 2.581 123.121 120.570 -0.050 0.000 2.291 102 I HA 0.376 4.546 4.170 0.000 0.000 0.292 102 I C 0.940 177.061 176.117 0.008 0.000 1.064 102 I CA -0.725 60.553 61.300 -0.036 0.000 1.269 102 I CB 0.812 38.769 38.000 -0.072 0.000 1.418 102 I HN 0.037 nan 8.210 nan 0.000 0.485 103 R N 3.123 123.632 120.500 0.015 0.000 2.513 103 R HA 0.238 4.578 4.340 0.000 0.000 0.245 103 R C 0.267 176.596 176.300 0.048 0.000 0.908 103 R CA 0.124 56.248 56.100 0.041 0.000 1.023 103 R CB 0.543 30.856 30.300 0.023 0.000 1.338 103 R HN 0.620 nan 8.270 nan 0.000 0.575 104 S N -1.284 114.432 115.700 0.028 0.000 2.685 104 S HA 0.650 5.120 4.470 0.000 0.000 0.282 104 S C 0.832 175.437 174.600 0.009 0.000 1.159 104 S CA -0.220 57.995 58.200 0.024 0.000 0.833 104 S CB 1.949 65.148 63.200 -0.001 0.000 1.151 104 S HN -0.000 nan 8.310 nan 0.000 0.485 105 A N 1.480 124.299 122.820 -0.002 0.000 1.940 105 A HA -0.038 4.282 4.320 0.000 0.000 0.219 105 A C 2.334 179.825 177.584 -0.155 0.000 1.176 105 A CA 2.376 54.372 52.037 -0.068 0.000 0.631 105 A CB -1.538 17.388 19.000 -0.123 0.000 0.814 105 A HN 1.533 nan 8.150 nan 0.000 0.446 106 S N -0.153 115.467 115.700 -0.134 0.000 2.414 106 S HA -0.133 4.337 4.470 0.000 0.000 0.227 106 S C 1.364 175.885 174.600 -0.132 0.000 1.022 106 S CA 1.122 59.225 58.200 -0.160 0.000 0.958 106 S CB -0.434 62.688 63.200 -0.130 0.000 0.797 106 S HN 0.513 nan 8.310 nan 0.000 0.493 107 D N 2.298 122.647 120.400 -0.085 0.000 2.133 107 D HA -0.086 4.554 4.640 0.000 0.000 0.195 107 D C 2.024 178.287 176.300 -0.062 0.000 0.997 107 D CA 1.165 55.126 54.000 -0.066 0.000 0.840 107 D CB -0.310 40.465 40.800 -0.042 0.000 0.947 107 D HN 0.370 nan 8.370 nan 0.000 0.452 108 I N 0.899 121.441 120.570 -0.046 0.000 2.163 108 I HA -0.219 3.951 4.170 0.000 0.000 0.243 108 I C 2.549 178.637 176.117 -0.049 0.000 1.085 108 I CA 0.879 62.190 61.300 0.018 0.000 1.347 108 I CB -1.068 36.983 38.000 0.085 0.000 1.044 108 I HN 0.030 nan 8.210 nan 0.000 0.408 109 R N 0.988 121.312 120.500 -0.294 0.000 2.096 109 R HA -0.227 4.113 4.340 0.000 0.000 0.240 109 R C 1.973 178.044 176.300 -0.382 0.000 1.139 109 R CA 2.158 57.846 56.100 -0.688 0.000 0.952 109 R CB -0.161 29.792 30.300 -0.579 0.000 0.854 109 R HN 0.296 nan 8.270 nan 0.000 0.436 110 D N -0.210 120.067 120.400 -0.205 0.000 2.116 110 D HA -0.154 4.487 4.640 0.000 0.000 0.193 110 D C 1.955 178.216 176.300 -0.064 0.000 0.998 110 D CA 1.416 55.344 54.000 -0.121 0.000 0.836 110 D CB -0.294 40.451 40.800 -0.091 0.000 0.951 110 D HN 0.104 nan 8.370 nan 0.000 0.449 111 V N 0.598 120.500 119.914 -0.021 0.000 2.282 111 V HA -0.274 3.846 4.120 0.000 0.000 0.249 111 V C 2.236 178.344 176.094 0.023 0.000 1.057 111 V CA 1.481 63.782 62.300 0.002 0.000 1.032 111 V CB -0.592 31.236 31.823 0.009 0.000 0.645 111 V HN 0.085 nan 8.190 nan 0.000 0.447 112 F N -0.435 119.435 119.950 -0.133 0.000 2.134 112 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 112 F C 2.126 177.875 175.800 -0.085 0.000 1.097 112 F CA 1.591 59.542 58.000 -0.080 0.000 1.264 112 F CB -0.540 38.398 39.000 -0.103 0.000 1.001 112 F HN 0.066 nan 8.300 nan 0.000 0.479 113 I N -0.280 120.313 120.570 0.039 0.000 2.179 113 I HA -0.319 3.851 4.170 0.000 0.000 0.242 113 I C 2.350 178.466 176.117 -0.002 0.000 1.088 113 I CA 1.162 62.462 61.300 0.000 0.000 1.357 113 I CB -0.567 37.401 38.000 -0.054 0.000 1.051 113 I HN 0.135 nan 8.210 nan 0.000 0.409 114 N N 0.963 119.652 118.700 -0.017 0.000 2.137 114 N HA -0.172 4.569 4.740 0.000 0.000 0.190 114 N C 1.717 177.216 175.510 -0.019 0.000 1.017 114 N CA 1.706 54.743 53.050 -0.021 0.000 0.859 114 N CB -0.089 38.380 38.487 -0.030 0.000 1.002 114 N HN 0.371 nan 8.380 nan 0.000 0.428 115 A N -0.197 122.607 122.820 -0.025 0.000 2.235 115 A HA 0.301 4.621 4.320 0.000 0.000 0.208 115 A C 1.320 178.900 177.584 -0.008 0.000 1.172 115 A CA 1.002 53.018 52.037 -0.036 0.000 0.786 115 A CB -0.193 18.749 19.000 -0.097 0.000 0.804 115 A HN 0.373 nan 8.150 nan 0.000 0.479 116 G N -1.418 107.390 108.800 0.013 0.000 2.141 116 G HA2 -0.142 3.818 3.960 0.000 0.000 0.195 116 G HA3 -0.142 3.818 3.960 0.000 0.000 0.195 116 G C -0.259 174.673 174.900 0.053 0.000 1.012 116 G CA -0.020 45.095 45.100 0.025 0.000 0.696 116 G HN 0.282 nan 8.290 nan 0.000 0.508 117 I N 1.403 122.027 120.570 0.090 0.000 2.331 117 I HA 0.596 4.766 4.170 0.000 0.000 0.292 117 I C 0.983 177.167 176.117 0.112 0.000 0.998 117 I CA -0.081 61.305 61.300 0.143 0.000 1.267 117 I CB 1.182 39.358 38.000 0.294 0.000 1.386 117 I HN 0.374 nan 8.210 nan 0.000 0.476 118 K N 4.634 125.092 120.400 0.096 0.000 2.472 118 K HA 0.286 4.607 4.320 0.000 0.000 0.280 118 K C 1.357 178.013 176.600 0.093 0.000 1.028 118 K CA 0.465 56.796 56.287 0.073 0.000 1.045 118 K CB -0.668 31.869 32.500 0.062 0.000 0.902 118 K HN 0.954 nan 8.250 nan 0.000 0.478 119 G N 1.229 110.062 108.800 0.055 0.000 2.442 119 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 119 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 119 G C 1.415 176.370 174.900 0.092 0.000 1.141 119 G CA 1.149 46.278 45.100 0.048 0.000 0.763 119 G HN 0.935 nan 8.290 nan 0.000 0.554 120 E N 0.902 121.144 120.200 0.069 0.000 2.107 120 E HA -0.121 4.229 4.350 0.000 0.000 0.191 120 E C 2.065 178.714 176.600 0.082 0.000 0.982 120 E CA 1.317 57.757 56.400 0.065 0.000 0.809 120 E CB -0.556 29.169 29.700 0.042 0.000 0.756 120 E HN 0.583 nan 8.360 nan 0.000 0.459 121 E N -0.253 120.002 120.200 0.090 0.000 2.204 121 E HA -0.203 4.147 4.350 0.000 0.000 0.195 121 E C 1.835 178.508 176.600 0.122 0.000 0.990 121 E CA 0.886 57.341 56.400 0.093 0.000 0.821 121 E CB -0.202 29.552 29.700 0.090 0.000 0.750 121 E HN 0.415 nan 8.360 nan 0.000 0.477 122 Y N 0.873 121.186 120.300 0.022 0.000 2.269 122 Y HA -0.061 4.489 4.550 -0.000 0.000 0.294 122 Y C 1.635 177.544 175.900 0.015 0.000 1.120 122 Y CA 1.436 59.534 58.100 -0.003 0.000 1.159 122 Y CB 0.056 38.483 38.460 -0.054 0.000 1.024 122 Y HN -0.011 nan 8.280 nan 0.000 0.532 123 D N 0.503 121.024 120.400 0.201 0.000 2.144 123 D HA -0.150 4.490 4.640 0.000 0.000 0.199 123 D C 2.252 178.601 176.300 0.080 0.000 0.984 123 D CA 1.443 55.512 54.000 0.116 0.000 0.834 123 D CB -0.460 40.396 40.800 0.093 0.000 0.955 123 D HN 0.491 nan 8.370 nan 0.000 0.465 124 A N 1.019 123.874 122.820 0.058 0.000 1.877 124 A HA -0.043 4.278 4.320 0.000 0.000 0.216 124 A C 2.317 179.910 177.584 0.016 0.000 1.186 124 A CA 2.215 54.277 52.037 0.042 0.000 0.620 124 A CB -0.720 18.303 19.000 0.038 0.000 0.822 124 A HN 0.233 nan 8.150 nan 0.000 0.443 125 A N -1.320 121.486 122.820 -0.023 0.000 1.902 125 A HA -0.180 4.140 4.320 0.000 0.000 0.217 125 A C 2.099 179.619 177.584 -0.107 0.000 1.181 125 A CA 1.324 53.316 52.037 -0.076 0.000 0.623 125 A CB -0.996 17.942 19.000 -0.105 0.000 0.818 125 A HN 0.830 nan 8.150 nan 0.000 0.443 126 W N 1.373 122.449 121.300 -0.373 0.000 2.304 126 W HA -0.203 4.457 4.660 -0.000 0.000 0.315 126 W C 0.873 177.287 176.519 -0.176 0.000 1.233 126 W CA 2.103 59.243 57.345 -0.343 0.000 1.261 126 W CB -0.284 28.955 29.460 -0.367 0.000 1.150 126 W HN 0.403 nan 8.180 nan 0.000 0.494 127 N N 0.783 119.537 118.700 0.089 0.000 2.398 127 N HA -0.060 4.680 4.740 0.000 0.000 0.188 127 N C 0.505 176.008 175.510 -0.011 0.000 1.122 127 N CA 0.767 53.843 53.050 0.043 0.000 0.866 127 N CB 0.079 38.634 38.487 0.113 0.000 0.970 127 N HN -0.017 nan 8.380 nan 0.000 0.462 128 S N -0.298 115.378 115.700 -0.040 0.000 2.603 128 S HA 0.143 4.613 4.470 0.000 0.000 0.268 128 S C 1.149 175.752 174.600 0.005 0.000 1.317 128 S CA -0.768 57.434 58.200 0.004 0.000 1.012 128 S CB 0.888 64.088 63.200 0.000 0.000 0.926 128 S HN 0.146 nan 8.310 nan 0.000 0.539 129 F N 2.140 122.052 119.950 -0.063 0.000 2.095 129 F HA -0.117 4.411 4.527 0.000 0.000 0.298 129 F C 2.122 177.878 175.800 -0.073 0.000 1.104 129 F CA 1.864 59.826 58.000 -0.063 0.000 1.232 129 F CB -0.703 38.271 39.000 -0.044 0.000 0.987 129 F HN 0.438 nan 8.300 nan 0.000 0.475 130 V N -0.330 119.588 119.914 0.006 0.000 2.282 130 V HA -0.354 3.766 4.120 0.000 0.000 0.249 130 V C 2.380 178.357 176.094 -0.194 0.000 1.057 130 V CA 1.874 64.121 62.300 -0.088 0.000 1.032 130 V CB -0.890 30.931 31.823 -0.004 0.000 0.645 130 V HN 0.315 nan 8.190 nan 0.000 0.447 131 V N -0.200 119.599 119.914 -0.192 0.000 2.358 131 V HA -0.263 3.857 4.120 0.000 0.000 0.246 131 V C 2.424 178.335 176.094 -0.305 0.000 1.047 131 V CA 2.313 64.464 62.300 -0.247 0.000 1.035 131 V CB -0.629 31.028 31.823 -0.277 0.000 0.658 131 V HN 0.621 nan 8.190 nan 0.000 0.452 132 K N 0.108 120.312 120.400 -0.326 0.000 2.074 132 K HA -0.247 4.073 4.320 0.000 0.000 0.209 132 K C 2.421 178.806 176.600 -0.358 0.000 1.048 132 K CA 2.113 58.200 56.287 -0.334 0.000 0.926 132 K CB -0.379 31.934 32.500 -0.311 0.000 0.713 132 K HN 0.407 nan 8.250 nan 0.000 0.444 133 S N -0.050 115.369 115.700 -0.468 0.000 2.368 133 S HA -0.071 4.399 4.470 0.000 0.000 0.224 133 S C 1.873 176.309 174.600 -0.274 0.000 1.029 133 S CA 0.689 58.640 58.200 -0.416 0.000 0.988 133 S CB -0.183 62.688 63.200 -0.547 0.000 0.838 133 S HN 0.308 nan 8.310 nan 0.000 0.462 134 L N 1.682 122.754 121.223 -0.252 0.000 2.141 134 L HA 0.073 4.413 4.340 0.000 0.000 0.209 134 L C 2.501 179.224 176.870 -0.245 0.000 1.094 134 L CA 1.129 55.835 54.840 -0.223 0.000 0.763 134 L CB -1.333 40.617 42.059 -0.180 0.000 0.908 134 L HN 0.215 nan 8.230 nan 0.000 0.437 135 V N -0.214 119.563 119.914 -0.229 0.000 2.295 135 V HA -0.287 3.833 4.120 0.000 0.000 0.246 135 V C 2.741 178.727 176.094 -0.181 0.000 1.049 135 V CA 1.570 63.752 62.300 -0.196 0.000 1.024 135 V CB -1.039 30.657 31.823 -0.211 0.000 0.648 135 V HN 0.488 nan 8.190 nan 0.000 0.447 136 A N -0.983 121.726 122.820 -0.184 0.000 1.902 136 A HA -0.300 4.020 4.320 0.000 0.000 0.217 136 A C 2.172 179.674 177.584 -0.137 0.000 1.181 136 A CA 2.028 53.977 52.037 -0.146 0.000 0.623 136 A CB -0.498 18.416 19.000 -0.143 0.000 0.818 136 A HN 0.632 nan 8.150 nan 0.000 0.443 137 Q N -0.795 118.899 119.800 -0.176 0.000 2.084 137 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 137 Q C 2.325 178.179 176.000 -0.244 0.000 0.978 137 Q CA 1.744 57.446 55.803 -0.168 0.000 0.844 137 Q CB -0.191 28.437 28.738 -0.183 0.000 0.898 137 Q HN 0.786 nan 8.270 nan 0.000 0.426 138 Q N 0.326 119.869 119.800 -0.428 0.000 2.119 138 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 138 Q C 1.760 177.735 176.000 -0.042 0.000 0.972 138 Q CA 1.177 56.731 55.803 -0.414 0.000 0.847 138 Q CB 0.094 28.628 28.738 -0.341 0.000 0.903 138 Q HN 0.426 nan 8.270 nan 0.000 0.433 139 E N 0.672 120.826 120.200 -0.077 0.000 2.072 139 E HA -0.127 4.223 4.350 0.000 0.000 0.190 139 E C 1.870 178.450 176.600 -0.034 0.000 0.982 139 E CA 0.607 56.974 56.400 -0.056 0.000 0.803 139 E CB 0.052 29.710 29.700 -0.070 0.000 0.755 139 E HN 0.143 nan 8.360 nan 0.000 0.453 140 K N 0.911 121.296 120.400 -0.026 0.000 2.057 140 K HA -0.094 4.226 4.320 0.000 0.000 0.206 140 K C 2.209 178.830 176.600 0.035 0.000 1.050 140 K CA 0.984 57.267 56.287 -0.007 0.000 0.935 140 K CB -0.089 32.403 32.500 -0.013 0.000 0.715 140 K HN 0.065 nan 8.250 nan 0.000 0.439 141 A N 1.235 124.134 122.820 0.130 0.000 1.917 141 A HA -0.197 4.123 4.320 0.000 0.000 0.219 141 A C 2.311 179.974 177.584 0.131 0.000 1.182 141 A CA 2.201 54.382 52.037 0.241 0.000 0.633 141 A CB -0.812 18.520 19.000 0.555 0.000 0.819 141 A HN 0.489 nan 8.150 nan 0.000 0.448 142 A N -0.424 122.419 122.820 0.039 0.000 1.898 142 A HA 0.231 4.551 4.320 0.000 0.000 0.216 142 A C 2.520 179.962 177.584 -0.236 0.000 1.181 142 A CA 1.943 53.751 52.037 -0.382 0.000 0.620 142 A CB -1.049 17.725 19.000 -0.377 0.000 0.819 142 A HN 1.122 nan 8.150 nan 0.000 0.442 143 A N 0.040 122.787 122.820 -0.121 0.000 1.940 143 A HA -0.207 4.113 4.320 0.000 0.000 0.219 143 A C 1.710 179.249 177.584 -0.075 0.000 1.176 143 A CA 2.002 53.990 52.037 -0.081 0.000 0.631 143 A CB -0.534 18.435 19.000 -0.052 0.000 0.814 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 D N -0.666 119.691 120.400 -0.072 0.000 2.234 144 D HA -0.055 4.585 4.640 0.000 0.000 0.205 144 D C 1.907 178.148 176.300 -0.098 0.000 0.962 144 D CA 1.545 55.507 54.000 -0.064 0.000 0.855 144 D CB -0.115 40.658 40.800 -0.044 0.000 0.951 144 D HN 0.471 nan 8.370 nan 0.000 0.500 145 V N -1.816 117.990 119.914 -0.181 0.000 3.649 145 V HA 0.109 4.229 4.120 0.000 0.000 0.275 145 V C 0.247 176.280 176.094 -0.102 0.000 1.281 145 V CA -0.123 62.041 62.300 -0.227 0.000 1.143 145 V CB -0.680 30.742 31.823 -0.668 0.000 0.892 145 V HN 0.094 nan 8.190 nan 0.000 0.441 146 Q N -0.155 119.595 119.800 -0.084 0.000 2.453 146 Q HA -0.216 4.124 4.340 0.000 0.000 0.330 146 Q C -0.125 175.870 176.000 -0.009 0.000 1.417 146 Q CA 0.696 56.480 55.803 -0.031 0.000 0.902 146 Q CB -1.449 27.290 28.738 0.002 0.000 1.154 146 Q HN 0.698 nan 8.270 nan 0.000 0.395 147 L N 0.834 122.018 121.223 -0.066 0.000 2.410 147 L HA 0.018 4.358 4.340 0.000 0.000 0.273 147 L C 1.222 178.179 176.870 0.145 0.000 1.144 147 L CA 0.706 55.538 54.840 -0.014 0.000 0.863 147 L CB 0.476 42.373 42.059 -0.271 0.000 1.140 147 L HN 0.163 nan 8.230 nan 0.000 0.463 148 R N 3.697 124.250 120.500 0.088 0.000 2.373 148 R HA 0.447 4.787 4.340 0.000 0.000 0.221 148 R C 0.251 176.387 176.300 -0.273 0.000 0.893 148 R CA 0.422 56.482 56.100 -0.066 0.000 1.049 148 R CB 0.869 31.137 30.300 -0.053 0.000 1.119 148 R HN 0.774 nan 8.270 nan 0.000 0.535 149 G N 0.292 109.034 108.800 -0.095 0.000 2.646 149 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 149 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 149 G C -1.358 173.622 174.900 0.134 0.000 1.445 149 G CA -0.406 44.616 45.100 -0.129 0.000 0.814 149 G HN -0.030 nan 8.290 nan 0.000 0.495 150 V N -1.500 118.509 119.914 0.158 0.000 2.914 150 V HA 0.907 5.027 4.120 0.000 0.000 0.314 150 V C -2.281 173.867 176.094 0.091 0.000 1.084 150 V CA -2.142 60.272 62.300 0.189 0.000 0.963 150 V CB 1.770 33.740 31.823 0.246 0.000 1.025 150 V HN 0.773 nan 8.190 nan 0.000 0.432 151 P HA 0.598 nan 4.420 nan 0.000 0.271 151 P C -0.526 176.856 177.300 0.137 0.000 1.218 151 P CA 0.104 63.254 63.100 0.084 0.000 0.780 151 P CB 1.400 33.092 31.700 -0.012 0.000 0.901 152 A N 2.352 125.310 122.820 0.229 0.000 2.539 152 A HA 0.780 5.100 4.320 0.000 0.000 0.296 152 A C -1.104 176.629 177.584 0.248 0.000 1.073 152 A CA -0.750 51.420 52.037 0.221 0.000 0.700 152 A CB 1.982 21.187 19.000 0.342 0.000 1.296 152 A HN 0.609 nan 8.150 nan 0.000 0.405 153 M N 1.235 120.824 119.600 -0.017 0.000 2.378 153 M HA 0.723 5.203 4.480 0.000 0.000 0.289 153 M C -2.247 173.847 176.300 -0.343 0.000 1.136 153 M CA -0.354 54.958 55.300 0.021 0.000 0.917 153 M CB 1.617 34.294 32.600 0.127 0.000 1.669 153 M HN 0.659 nan 8.290 nan 0.000 0.461 154 F N 2.656 122.664 119.950 0.097 0.000 2.565 154 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 154 F C -0.620 175.197 175.800 0.028 0.000 1.091 154 F CA -0.853 57.198 58.000 0.085 0.000 0.915 154 F CB 2.077 41.149 39.000 0.121 0.000 1.208 154 F HN 0.142 nan 8.300 nan 0.000 0.453 155 V N 2.808 122.848 119.914 0.210 0.000 2.448 155 V HA 0.313 4.433 4.120 0.000 0.000 0.295 155 V C -0.190 175.986 176.094 0.137 0.000 1.025 155 V CA -1.148 61.223 62.300 0.118 0.000 0.859 155 V CB 1.484 33.333 31.823 0.043 0.000 0.988 155 V HN 0.853 nan 8.190 nan 0.000 0.431 156 N N 3.513 122.255 118.700 0.069 0.000 2.693 156 N HA -0.217 4.523 4.740 0.000 0.000 0.249 156 N C 1.260 176.775 175.510 0.010 0.000 1.119 156 N CA 1.406 54.477 53.050 0.035 0.000 0.717 156 N CB -1.040 37.473 38.487 0.044 0.000 1.071 156 N HN 1.538 nan 8.380 nan 0.000 0.555 157 G N -0.675 108.149 108.800 0.039 0.000 2.309 157 G HA2 -0.390 3.570 3.960 0.000 0.000 0.286 157 G HA3 -0.390 3.570 3.960 0.000 0.000 0.286 157 G C 0.920 175.802 174.900 -0.030 0.000 1.002 157 G CA 1.401 46.513 45.100 0.020 0.000 0.786 157 G HN 0.616 nan 8.290 nan 0.000 0.511 158 K N -2.016 118.321 120.400 -0.106 0.000 2.424 158 K HA 0.237 4.557 4.320 0.000 0.000 0.198 158 K C -0.176 176.138 176.600 -0.477 0.000 1.190 158 K CA 0.306 56.339 56.287 -0.423 0.000 0.935 158 K CB 0.911 32.889 32.500 -0.870 0.000 1.087 158 K HN 0.358 nan 8.250 nan 0.000 0.524 159 Y N 1.375 121.760 120.300 0.140 0.000 2.391 159 Y HA 0.320 4.870 4.550 0.000 0.000 0.341 159 Y C -0.476 175.489 175.900 0.107 0.000 0.965 159 Y CA -1.073 57.104 58.100 0.128 0.000 1.067 159 Y CB 1.745 40.175 38.460 -0.050 0.000 1.199 159 Y HN -0.131 nan 8.280 nan 0.000 0.450 160 Q N 3.739 123.660 119.800 0.201 0.000 2.303 160 Q HA 0.384 4.724 4.340 0.000 0.000 0.257 160 Q C -1.030 174.904 176.000 -0.110 0.000 0.941 160 Q CA -0.762 54.928 55.803 -0.188 0.000 0.931 160 Q CB 0.831 29.446 28.738 -0.206 0.000 1.215 160 Q HN 0.612 nan 8.270 nan 0.000 0.437 161 L N 3.595 124.677 121.223 -0.236 0.000 2.485 161 L HA 0.056 4.397 4.340 0.000 0.000 0.275 161 L C 0.194 176.996 176.870 -0.114 0.000 1.207 161 L CA 0.606 55.316 54.840 -0.217 0.000 0.855 161 L CB 0.116 41.908 42.059 -0.445 0.000 1.114 161 L HN 0.722 nan 8.230 nan 0.000 0.485 162 N N 5.054 123.717 118.700 -0.062 0.000 2.851 162 N HA 0.269 5.009 4.740 0.000 0.000 0.248 162 N C -1.670 173.892 175.510 0.085 0.000 1.221 162 N CA -1.821 51.237 53.050 0.012 0.000 0.847 162 N CB 1.150 39.637 38.487 -0.000 0.000 1.150 162 N HN 0.212 nan 8.380 nan 0.000 0.507 163 P HA -0.210 nan 4.420 nan 0.000 0.219 163 P C 0.884 178.363 177.300 0.299 0.000 1.146 163 P CA 1.207 64.553 63.100 0.411 0.000 0.808 163 P CB 0.318 32.322 31.700 0.506 0.000 0.779 164 Q N -0.189 119.703 119.800 0.153 0.000 2.435 164 Q HA 0.015 4.355 4.340 0.000 0.000 0.207 164 Q C 1.835 177.882 176.000 0.079 0.000 0.956 164 Q CA 1.647 57.505 55.803 0.092 0.000 0.917 164 Q CB -1.165 27.601 28.738 0.046 0.000 0.997 164 Q HN 0.170 nan 8.270 nan 0.000 0.497 165 G N 0.499 109.347 108.800 0.080 0.000 2.985 165 G HA2 0.210 4.170 3.960 0.000 0.000 0.209 165 G HA3 0.210 4.170 3.960 0.000 0.000 0.209 165 G C 0.457 175.403 174.900 0.076 0.000 1.165 165 G CA -0.247 44.883 45.100 0.051 0.000 0.776 165 G HN 0.168 nan 8.290 nan 0.000 0.541 166 M N -0.456 119.231 119.600 0.144 0.000 2.686 166 M HA 0.340 4.821 4.480 0.000 0.000 0.262 166 M C -0.725 175.691 176.300 0.193 0.000 1.139 166 M CA -0.875 54.531 55.300 0.177 0.000 0.928 166 M CB 1.098 33.839 32.600 0.235 0.000 1.482 166 M HN -0.156 nan 8.290 nan 0.000 0.545 167 D N 0.440 120.965 120.400 0.209 0.000 2.380 167 D HA 0.145 4.785 4.640 0.000 0.000 0.230 167 D C 0.441 176.881 176.300 0.233 0.000 1.154 167 D CA -0.124 53.977 54.000 0.168 0.000 0.859 167 D CB 0.754 41.621 40.800 0.112 0.000 1.045 167 D HN 0.625 nan 8.370 nan 0.000 0.495 168 T N -0.481 114.140 114.554 0.111 0.000 3.060 168 T HA -0.035 4.315 4.350 0.000 0.000 0.249 168 T C 1.736 176.407 174.700 -0.048 0.000 1.079 168 T CA 0.433 62.504 62.100 -0.050 0.000 1.013 168 T CB -0.127 68.654 68.868 -0.144 0.000 0.975 168 T HN 0.263 nan 8.240 nan 0.000 0.518 169 S N 1.323 117.030 115.700 0.012 0.000 2.428 169 S HA 0.055 4.525 4.470 0.000 0.000 0.230 169 S C 0.500 175.109 174.600 0.015 0.000 1.014 169 S CA 0.009 58.212 58.200 0.005 0.000 0.957 169 S CB -0.542 62.667 63.200 0.014 0.000 0.784 169 S HN 0.553 nan 8.310 nan 0.000 0.499 170 N N -0.102 118.626 118.700 0.047 0.000 2.314 170 N HA 0.502 5.242 4.740 0.000 0.000 0.294 170 N C 0.114 175.685 175.510 0.101 0.000 1.029 170 N CA -0.567 52.518 53.050 0.059 0.000 0.845 170 N CB 1.507 40.029 38.487 0.059 0.000 1.321 170 N HN -0.024 nan 8.380 nan 0.000 0.481 171 M N 1.358 121.005 119.600 0.078 0.000 2.086 171 M HA -0.066 4.414 4.480 0.000 0.000 0.261 171 M C 0.762 177.152 176.300 0.150 0.000 1.067 171 M CA 1.861 57.227 55.300 0.111 0.000 1.116 171 M CB -0.257 32.380 32.600 0.062 0.000 1.348 171 M HN 0.568 nan 8.290 nan 0.000 0.407 172 D N -0.533 119.925 120.400 0.097 0.000 2.103 172 D HA -0.170 4.470 4.640 0.000 0.000 0.190 172 D C 2.133 178.486 176.300 0.090 0.000 0.997 172 D CA 1.958 56.005 54.000 0.078 0.000 0.833 172 D CB -0.755 40.076 40.800 0.051 0.000 0.961 172 D HN 0.285 nan 8.370 nan 0.000 0.447 173 V N 0.791 120.765 119.914 0.101 0.000 2.343 173 V HA -0.226 3.894 4.120 0.000 0.000 0.247 173 V C 2.162 178.339 176.094 0.138 0.000 1.051 173 V CA 1.337 63.696 62.300 0.099 0.000 1.036 173 V CB -0.584 31.294 31.823 0.092 0.000 0.654 173 V HN 0.083 nan 8.190 nan 0.000 0.451 174 F N 0.759 120.734 119.950 0.041 0.000 2.075 174 F HA -0.167 4.360 4.527 0.000 0.000 0.297 174 F C 2.261 178.107 175.800 0.078 0.000 1.113 174 F CA 1.956 59.992 58.000 0.061 0.000 1.218 174 F CB -0.492 38.531 39.000 0.038 0.000 0.984 174 F HN -0.055 nan 8.300 nan 0.000 0.472 175 V N 0.525 120.461 119.914 0.036 0.000 2.255 175 V HA -0.356 3.764 4.120 0.000 0.000 0.247 175 V C 2.404 178.446 176.094 -0.086 0.000 1.051 175 V CA 2.261 64.503 62.300 -0.097 0.000 1.018 175 V CB -0.964 30.868 31.823 0.016 0.000 0.641 175 V HN 0.433 nan 8.190 nan 0.000 0.445 176 Q N 0.048 119.837 119.800 -0.019 0.000 2.045 176 Q HA -0.297 4.043 4.340 0.000 0.000 0.206 176 Q C 2.293 178.288 176.000 -0.009 0.000 0.991 176 Q CA 2.451 58.252 55.803 -0.004 0.000 0.851 176 Q CB -0.438 28.310 28.738 0.017 0.000 0.911 176 Q HN 0.678 nan 8.270 nan 0.000 0.418 177 Q N -1.583 118.205 119.800 -0.019 0.000 2.096 177 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 177 Q C 1.843 177.813 176.000 -0.050 0.000 0.982 177 Q CA 1.781 57.583 55.803 -0.003 0.000 0.850 177 Q CB -0.253 28.492 28.738 0.012 0.000 0.901 177 Q HN 0.570 nan 8.270 nan 0.000 0.422 178 Y N 0.040 120.143 120.300 -0.328 0.000 2.133 178 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 178 Y C 2.087 177.857 175.900 -0.217 0.000 1.134 178 Y CA 1.472 59.358 58.100 -0.356 0.000 1.133 178 Y CB -0.597 37.479 38.460 -0.640 0.000 0.987 178 Y HN 0.171 nan 8.280 nan 0.000 0.502 179 A N 0.351 123.214 122.820 0.072 0.000 1.873 179 A HA -0.267 4.053 4.320 0.000 0.000 0.218 179 A C 1.946 179.507 177.584 -0.038 0.000 1.193 179 A CA 2.324 54.377 52.037 0.026 0.000 0.629 179 A CB -1.060 17.945 19.000 0.009 0.000 0.826 179 A HN 0.569 nan 8.150 nan 0.000 0.447 180 D N -0.900 119.484 120.400 -0.028 0.000 2.218 180 D HA -0.074 4.566 4.640 0.000 0.000 0.204 180 D C 1.917 178.116 176.300 -0.168 0.000 0.976 180 D CA 1.621 55.609 54.000 -0.020 0.000 0.853 180 D CB -0.611 40.241 40.800 0.086 0.000 0.939 180 D HN 0.442 nan 8.370 nan 0.000 0.481 181 T N 0.391 114.786 114.554 -0.265 0.000 2.777 181 T HA -0.066 4.284 4.350 0.000 0.000 0.266 181 T C 2.243 176.682 174.700 -0.436 0.000 1.040 181 T CA 0.485 62.259 62.100 -0.544 0.000 1.141 181 T CB -0.138 68.488 68.868 -0.404 0.000 0.868 181 T HN -0.008 nan 8.240 nan 0.000 0.444 182 V N 1.812 121.540 119.914 -0.309 0.000 2.490 182 V HA -0.156 3.964 4.120 0.000 0.000 0.250 182 V C 2.482 178.459 176.094 -0.195 0.000 1.061 182 V CA 1.508 63.668 62.300 -0.233 0.000 1.064 182 V CB -0.537 31.206 31.823 -0.134 0.000 0.670 182 V HN 0.465 nan 8.190 nan 0.000 0.461 183 K N -0.177 120.124 120.400 -0.165 0.000 2.002 183 K HA -0.256 4.064 4.320 0.000 0.000 0.209 183 K C 2.333 178.844 176.600 -0.149 0.000 1.048 183 K CA 2.091 58.306 56.287 -0.120 0.000 0.930 183 K CB -0.471 31.993 32.500 -0.061 0.000 0.714 183 K HN 0.473 nan 8.250 nan 0.000 0.438 184 Y N 1.302 121.386 120.300 -0.360 0.000 2.139 184 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 184 Y C 1.765 177.413 175.900 -0.419 0.000 1.179 184 Y CA 1.506 59.371 58.100 -0.391 0.000 1.161 184 Y CB -0.219 37.829 38.460 -0.687 0.000 0.970 184 Y HN 0.084 nan 8.280 nan 0.000 0.511 185 L N 0.225 121.110 121.223 -0.562 0.000 2.072 185 L HA -0.135 4.205 4.340 0.000 0.000 0.205 185 L C 2.829 179.462 176.870 -0.394 0.000 1.079 185 L CA 1.984 56.410 54.840 -0.691 0.000 0.752 185 L CB -1.659 40.052 42.059 -0.580 0.000 0.906 185 L HN 0.494 nan 8.230 nan 0.000 0.436 186 S N -1.036 114.513 115.700 -0.252 0.000 2.419 186 S HA -0.190 4.280 4.470 0.000 0.000 0.235 186 S C 1.386 175.894 174.600 -0.153 0.000 1.019 186 S CA 1.085 59.196 58.200 -0.149 0.000 0.982 186 S CB -0.454 62.679 63.200 -0.110 0.000 0.789 186 S HN 0.549 nan 8.310 nan 0.000 0.490 187 E N 0.448 120.515 120.200 -0.221 0.000 2.423 187 E HA 0.267 4.617 4.350 0.000 0.000 0.198 187 E C 0.058 176.509 176.600 -0.248 0.000 1.038 187 E CA -0.231 56.055 56.400 -0.191 0.000 1.011 187 E CB 0.379 29.980 29.700 -0.166 0.000 1.118 187 E HN 0.304 nan 8.360 nan 0.000 0.451 188 K N 0.000 120.238 120.400 -0.269 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.125 56.287 -0.270 0.000 0.838 188 K CB 0.000 32.246 32.500 -0.424 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543