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 3ksr_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAKLSSIEIP VGQDELSGTL LTPTGXPGVL FVHGWGGSQH HSLVRAREAV DATA SEQUENCE GLGCICXTFD LRGHEGYASX RQSVTRAQNL DDIKAAYDQL ASLPYVDAHS DATA SEQUENCE IAVVGLSYGG YLSALLTRER PVEWLALRSP ALYKDAHWDQ PKVSLNADPD DATA SEQUENCE LXDYRRRALA PGDNLALAAC AQYKGDVLLV EAENDVIVPH PVXRNYADAF DATA SEQUENCE TNARSLTSRV IAGADHALSV KEHQQEYTRA LIDWLTEXVV GR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.614 176.600 0.024 0.000 1.382 2 E CA 0.000 56.415 56.400 0.025 0.000 0.976 2 E CB 0.000 29.719 29.700 0.032 0.000 0.812 3 A N 2.552 125.384 122.820 0.020 0.000 2.355 3 A HA 0.724 5.044 4.320 -0.000 0.000 0.324 3 A C -1.098 176.499 177.584 0.021 0.000 1.117 3 A CA -0.623 51.425 52.037 0.017 0.000 0.785 3 A CB 1.550 20.556 19.000 0.011 0.000 1.254 3 A HN 0.407 nan 8.150 nan 0.000 0.453 4 K N 1.673 122.086 120.400 0.022 0.000 2.235 4 K HA 0.597 4.917 4.320 -0.000 0.000 0.266 4 K C -1.615 174.994 176.600 0.015 0.000 0.980 4 K CA -0.430 55.871 56.287 0.023 0.000 0.849 4 K CB 0.713 33.233 32.500 0.033 0.000 1.098 4 K HN 0.444 nan 8.250 nan 0.000 0.445 5 L N 3.315 124.546 121.223 0.014 0.000 2.265 5 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 5 L C -0.663 176.213 176.870 0.010 0.000 1.058 5 L CA 0.282 55.128 54.840 0.010 0.000 0.809 5 L CB 1.526 43.590 42.059 0.008 0.000 1.179 5 L HN 0.602 nan 8.230 nan 0.000 0.429 6 S N 0.992 116.697 115.700 0.008 0.000 2.596 6 S HA 0.456 4.926 4.470 -0.000 0.000 0.318 6 S C -0.146 174.458 174.600 0.006 0.000 1.097 6 S CA -0.854 57.351 58.200 0.008 0.000 1.080 6 S CB 1.446 64.652 63.200 0.009 0.000 0.991 6 S HN 0.650 nan 8.310 nan 0.000 0.471 7 S N 3.639 119.343 115.700 0.006 0.000 2.572 7 S HA 0.653 5.123 4.470 -0.000 0.000 0.279 7 S C 0.118 174.720 174.600 0.004 0.000 1.341 7 S CA -0.619 57.583 58.200 0.004 0.000 1.043 7 S CB -0.050 63.153 63.200 0.004 0.000 0.887 7 S HN 0.769 nan 8.310 nan 0.000 0.516 8 I N -2.072 118.499 120.570 0.003 0.000 3.191 8 I HA 0.694 4.864 4.170 -0.000 0.000 0.313 8 I C -1.371 174.747 176.117 0.001 0.000 1.193 8 I CA -1.123 60.178 61.300 0.002 0.000 0.968 8 I CB 2.313 40.314 38.000 0.001 0.000 1.262 8 I HN 0.445 nan 8.210 nan 0.000 0.456 9 E N 3.436 123.637 120.200 0.001 0.000 2.210 9 E HA 0.568 4.918 4.350 -0.000 0.000 0.266 9 E C -1.250 175.350 176.600 0.000 0.000 0.883 9 E CA -0.459 55.942 56.400 0.001 0.000 0.761 9 E CB 3.007 32.707 29.700 0.001 0.000 1.156 9 E HN 0.561 nan 8.360 nan 0.000 0.412 10 I N 4.185 124.755 120.570 0.000 0.000 2.382 10 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 10 I C -2.404 173.713 176.117 -0.000 0.000 1.007 10 I CA -1.970 59.330 61.300 -0.001 0.000 1.142 10 I CB 1.743 39.742 38.000 -0.001 0.000 1.289 10 I HN 0.062 nan 8.210 nan 0.000 0.453 11 P HA 0.286 nan 4.420 nan 0.000 0.278 11 P C -1.135 176.165 177.300 -0.000 0.000 1.238 11 P CA -0.400 62.700 63.100 -0.000 0.000 0.794 11 P CB 1.354 33.054 31.700 -0.000 0.000 0.955 12 V N 2.591 122.505 119.914 -0.000 0.000 2.671 12 V HA 0.609 4.729 4.120 -0.000 0.000 0.292 12 V C 0.136 176.229 176.094 -0.000 0.000 1.115 12 V CA 0.646 62.946 62.300 -0.001 0.000 0.918 12 V CB 0.662 32.485 31.823 -0.001 0.000 1.036 12 V HN 0.898 nan 8.190 nan 0.000 0.445 13 G N 6.255 115.055 108.800 -0.000 0.000 2.574 13 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.282 13 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.282 13 G C 0.477 175.377 174.900 0.000 0.000 1.257 13 G CA 0.666 45.766 45.100 -0.000 0.000 0.956 13 G HN 1.052 nan 8.290 nan 0.000 0.560 14 Q N 1.277 121.077 119.800 0.000 0.000 2.500 14 Q HA 0.044 4.384 4.340 -0.000 0.000 0.213 14 Q C 0.318 176.318 176.000 0.000 0.000 0.974 14 Q CA 1.346 57.149 55.803 0.000 0.000 0.918 14 Q CB -0.029 28.710 28.738 0.000 0.000 0.980 14 Q HN 0.588 nan 8.270 nan 0.000 0.505 15 D N 0.797 121.197 120.400 0.000 0.000 2.414 15 D HA 0.265 4.905 4.640 -0.000 0.000 0.241 15 D C -0.225 176.075 176.300 0.000 0.000 1.008 15 D CA -0.410 53.590 54.000 0.000 0.000 1.001 15 D CB 1.325 42.125 40.800 0.000 0.000 1.277 15 D HN 0.067 nan 8.370 nan 0.000 0.538 16 E N 0.438 120.639 120.200 0.000 0.000 2.260 16 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 16 E C -1.204 175.396 176.600 0.000 0.000 0.887 16 E CA -0.722 55.678 56.400 0.000 0.000 0.777 16 E CB 1.190 30.890 29.700 0.001 0.000 1.205 16 E HN 0.230 nan 8.360 nan 0.000 0.414 17 L N 2.464 123.687 121.223 0.000 0.000 2.375 17 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 17 L C 0.543 177.413 176.870 0.000 0.000 1.107 17 L CA -0.761 54.079 54.840 0.000 0.000 0.806 17 L CB 1.620 43.679 42.059 -0.000 0.000 1.146 17 L HN 0.654 nan 8.230 nan 0.000 0.447 18 S N 0.987 116.687 115.700 0.001 0.000 2.586 18 S HA 0.790 5.259 4.470 -0.000 0.000 0.274 18 S C -0.160 174.440 174.600 0.001 0.000 1.281 18 S CA 0.012 58.213 58.200 0.001 0.000 1.035 18 S CB 1.330 64.531 63.200 0.001 0.000 0.962 18 S HN 0.808 nan 8.310 nan 0.000 0.512 19 G N 1.336 110.137 108.800 0.001 0.000 2.645 19 G HA2 0.617 4.577 3.960 -0.000 0.000 0.292 19 G HA3 0.617 4.577 3.960 -0.000 0.000 0.292 19 G C -1.578 173.323 174.900 0.001 0.000 1.415 19 G CA -0.638 44.462 45.100 0.000 0.000 0.785 19 G HN 0.755 nan 8.290 nan 0.000 0.483 20 T N 0.394 114.948 114.554 0.001 0.000 2.879 20 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 20 T C -1.183 173.517 174.700 -0.000 0.000 0.993 20 T CA -0.338 61.763 62.100 0.001 0.000 0.975 20 T CB 1.751 70.620 68.868 0.002 0.000 0.981 20 T HN 0.524 nan 8.240 nan 0.000 0.439 21 L N 4.212 125.435 121.223 -0.000 0.000 2.282 21 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 21 L C -1.460 175.410 176.870 -0.001 0.000 1.033 21 L CA -0.613 54.226 54.840 -0.002 0.000 0.807 21 L CB 0.491 42.548 42.059 -0.003 0.000 1.209 21 L HN 0.499 nan 8.230 nan 0.000 0.423 22 L N 5.004 126.225 121.223 -0.002 0.000 2.272 22 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 22 L C 0.294 177.161 176.870 -0.005 0.000 1.032 22 L CA -0.021 54.819 54.840 -0.001 0.000 0.810 22 L CB 1.594 43.653 42.059 -0.000 0.000 1.205 22 L HN 0.780 nan 8.230 nan 0.000 0.422 23 T N 0.702 115.254 114.554 -0.003 0.000 2.906 23 T HA 0.733 5.083 4.350 -0.000 0.000 0.295 23 T C -2.880 171.819 174.700 -0.002 0.000 1.075 23 T CA -2.208 59.885 62.100 -0.012 0.000 1.005 23 T CB 2.202 71.057 68.868 -0.021 0.000 1.136 23 T HN 0.233 nan 8.240 nan 0.000 0.498 24 P HA 0.448 nan 4.420 nan 0.000 0.272 24 P C -0.421 176.904 177.300 0.042 0.000 1.223 24 P CA 0.116 63.223 63.100 0.010 0.000 0.784 24 P CB 1.001 32.700 31.700 -0.002 0.000 0.923 25 T N -0.538 114.056 114.554 0.066 0.000 2.749 25 T HA 0.546 4.896 4.350 -0.000 0.000 0.310 25 T C -0.408 174.340 174.700 0.081 0.000 1.496 25 T CA 0.677 62.838 62.100 0.102 0.000 1.006 25 T CB 0.582 69.498 68.868 0.080 0.000 1.457 25 T HN 0.825 nan 8.240 nan 0.000 0.497 29 G N -0.127 108.737 108.800 0.107 0.000 2.461 29 G HA2 0.619 4.579 3.960 -0.000 0.000 0.323 29 G HA3 0.619 4.579 3.960 -0.000 0.000 0.323 29 G C -1.186 173.763 174.900 0.081 0.000 1.229 29 G CA -0.766 44.373 45.100 0.065 0.000 0.941 29 G HN 0.389 nan 8.290 nan 0.000 0.477 30 V N 2.798 122.756 119.914 0.074 0.000 2.417 30 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 30 V C -0.490 175.607 176.094 0.005 0.000 1.024 30 V CA -0.827 61.478 62.300 0.008 0.000 0.861 30 V CB 1.434 33.226 31.823 -0.052 0.000 0.985 30 V HN 0.645 nan 8.190 nan 0.000 0.436 31 L N 5.665 126.859 121.223 -0.048 0.000 2.287 31 L HA 0.660 5.000 4.340 -0.000 0.000 0.287 31 L C -1.022 175.829 176.870 -0.031 0.000 1.022 31 L CA 0.109 54.994 54.840 0.075 0.000 0.814 31 L CB 0.992 43.133 42.059 0.136 0.000 1.217 31 L HN 0.459 nan 8.230 nan 0.000 0.420 32 F N 4.882 124.961 119.950 0.215 0.000 2.404 32 F HA 0.530 5.057 4.527 -0.000 0.000 0.354 32 F C -0.011 175.902 175.800 0.188 0.000 1.122 32 F CA -0.645 57.458 58.000 0.172 0.000 1.080 32 F CB 1.598 40.652 39.000 0.089 0.000 1.131 32 F HN 0.078 nan 8.300 nan 0.000 0.471 33 V N 3.650 123.724 119.914 0.267 0.000 2.384 33 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 33 V C -0.160 175.981 176.094 0.078 0.000 1.020 33 V CA -0.920 61.423 62.300 0.073 0.000 0.850 33 V CB 0.751 32.643 31.823 0.114 0.000 0.987 33 V HN 0.791 nan 8.190 nan 0.000 0.436 34 H N 2.560 121.629 119.070 -0.002 0.000 2.546 34 H HA 0.754 5.310 4.556 -0.000 0.000 0.365 34 H C 0.519 175.879 175.328 0.054 0.000 1.220 34 H CA -0.013 56.092 56.048 0.095 0.000 1.386 34 H CB 0.715 30.491 29.762 0.023 0.000 1.510 34 H HN 0.671 nan 8.280 nan 0.000 0.591 35 G N -0.382 108.591 108.800 0.288 0.000 2.563 35 G HA2 0.067 4.027 3.960 -0.000 0.000 0.283 35 G HA3 0.067 4.027 3.960 -0.000 0.000 0.283 35 G C -0.961 174.219 174.900 0.466 0.000 1.309 35 G CA -1.094 44.222 45.100 0.361 0.000 1.022 35 G HN 0.752 nan 8.290 nan 0.000 0.501 36 W N 0.052 121.543 121.300 0.319 0.000 2.303 36 W HA 0.378 5.038 4.660 -0.000 0.000 0.318 36 W C 1.104 177.772 176.519 0.249 0.000 1.362 36 W CA 0.980 58.507 57.345 0.304 0.000 1.234 36 W CB 0.549 30.058 29.460 0.083 0.000 1.248 36 W HN 1.156 nan 8.180 nan 0.000 0.546 37 G N 3.559 112.274 108.800 -0.142 0.000 2.176 37 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 37 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 37 G C 0.278 175.128 174.900 -0.082 0.000 0.979 37 G CA 0.075 45.108 45.100 -0.112 0.000 0.641 37 G HN 0.941 nan 8.290 nan 0.000 0.530 38 G N -0.619 108.068 108.800 -0.189 0.000 2.606 38 G HA2 0.903 4.863 3.960 -0.000 0.000 0.262 38 G HA3 0.903 4.863 3.960 -0.000 0.000 0.262 38 G C 0.190 174.546 174.900 -0.906 0.000 1.394 38 G CA 0.743 45.580 45.100 -0.439 0.000 1.044 38 G HN 1.846 nan 8.290 nan 0.000 0.553 39 S N -2.675 112.489 115.700 -0.892 0.000 2.611 39 S HA 0.212 4.682 4.470 -0.000 0.000 0.268 39 S C 0.672 175.139 174.600 -0.223 0.000 1.156 39 S CA 0.176 57.999 58.200 -0.629 0.000 0.817 39 S CB 1.360 64.503 63.200 -0.095 0.000 1.122 39 S HN 0.894 nan 8.310 nan 0.000 0.466 40 Q N 0.130 119.800 119.800 -0.217 0.000 2.368 40 Q HA -0.158 4.182 4.340 -0.000 0.000 0.210 40 Q C 0.869 176.689 176.000 -0.300 0.000 0.982 40 Q CA 1.631 57.298 55.803 -0.225 0.000 0.884 40 Q CB -0.697 27.865 28.738 -0.293 0.000 0.933 40 Q HN 0.829 nan 8.270 nan 0.000 0.460 41 H N 0.266 119.338 119.070 0.004 0.000 2.525 41 H HA -0.033 4.523 4.556 -0.000 0.000 0.275 41 H C 2.118 177.431 175.328 -0.025 0.000 0.984 41 H CA 1.160 57.196 56.048 -0.020 0.000 1.264 41 H CB -0.249 29.506 29.762 -0.013 0.000 1.432 41 H HN 0.604 nan 8.280 nan 0.000 0.549 42 H N 0.903 119.989 119.070 0.026 0.000 2.422 42 H HA -0.006 4.550 4.556 -0.000 0.000 0.298 42 H C 1.052 176.370 175.328 -0.018 0.000 1.098 42 H CA 1.376 57.432 56.048 0.014 0.000 1.315 42 H CB 0.004 29.774 29.762 0.013 0.000 1.382 42 H HN 0.045 nan 8.280 nan 0.000 0.523 43 S N 0.601 115.937 115.700 -0.607 0.000 2.558 43 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 43 S C 2.275 176.554 174.600 -0.535 0.000 0.975 43 S CA -0.127 57.669 58.200 -0.674 0.000 0.912 43 S CB 0.072 62.772 63.200 -0.833 0.000 0.776 43 S HN 0.295 nan 8.310 nan 0.000 0.526 44 L N 0.722 121.758 121.223 -0.310 0.000 2.131 44 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 44 L C 2.195 178.952 176.870 -0.187 0.000 1.092 44 L CA 0.807 55.511 54.840 -0.227 0.000 0.759 44 L CB -0.669 41.333 42.059 -0.095 0.000 0.903 44 L HN 0.216 nan 8.230 nan 0.000 0.435 45 V N -0.192 119.631 119.914 -0.151 0.000 2.358 45 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 45 V C 2.619 178.641 176.094 -0.119 0.000 1.047 45 V CA 1.737 63.977 62.300 -0.100 0.000 1.035 45 V CB -0.487 31.300 31.823 -0.059 0.000 0.658 45 V HN 0.401 nan 8.190 nan 0.000 0.452 46 R N -0.206 120.187 120.500 -0.178 0.000 2.090 46 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 46 R C 2.442 178.662 176.300 -0.134 0.000 1.110 46 R CA 1.276 57.291 56.100 -0.141 0.000 0.973 46 R CB -0.562 29.663 30.300 -0.125 0.000 0.869 46 R HN 0.523 nan 8.270 nan 0.000 0.440 47 A N 1.350 123.936 122.820 -0.391 0.000 1.883 47 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 47 A C 2.059 179.618 177.584 -0.041 0.000 1.186 47 A CA 1.453 53.341 52.037 -0.248 0.000 0.624 47 A CB -0.456 18.313 19.000 -0.385 0.000 0.822 47 A HN 0.223 nan 8.150 nan 0.000 0.444 48 R N -0.885 119.570 120.500 -0.076 0.000 2.096 48 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 48 R C 2.300 178.592 176.300 -0.013 0.000 1.139 48 R CA 1.895 57.974 56.100 -0.035 0.000 0.952 48 R CB -0.344 29.930 30.300 -0.043 0.000 0.854 48 R HN 0.745 nan 8.270 nan 0.000 0.436 49 E N -0.236 119.954 120.200 -0.017 0.000 2.204 49 E HA -0.124 4.225 4.350 -0.000 0.000 0.194 49 E C 1.827 178.433 176.600 0.010 0.000 0.989 49 E CA 0.842 57.237 56.400 -0.008 0.000 0.824 49 E CB 0.068 29.759 29.700 -0.016 0.000 0.756 49 E HN 0.400 nan 8.360 nan 0.000 0.477 50 A N 0.144 122.990 122.820 0.045 0.000 1.929 50 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 50 A C 2.309 179.918 177.584 0.041 0.000 1.176 50 A CA 0.906 52.981 52.037 0.064 0.000 0.628 50 A CB -0.363 18.736 19.000 0.166 0.000 0.816 50 A HN 0.175 nan 8.150 nan 0.000 0.444 51 V N 0.132 120.072 119.914 0.042 0.000 2.407 51 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 51 V C 2.818 178.916 176.094 0.006 0.000 1.055 51 V CA 1.787 64.104 62.300 0.028 0.000 1.049 51 V CB -1.517 30.320 31.823 0.023 0.000 0.662 51 V HN 0.604 nan 8.190 nan 0.000 0.455 52 G N 0.181 108.980 108.800 -0.001 0.000 2.507 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 52 G C 1.409 176.298 174.900 -0.018 0.000 1.119 52 G CA 0.954 46.047 45.100 -0.011 0.000 0.751 52 G HN 0.528 nan 8.290 nan 0.000 0.574 53 L N 0.188 121.398 121.223 -0.023 0.000 2.599 53 L HA 0.251 4.591 4.340 -0.000 0.000 0.230 53 L C 1.794 178.642 176.870 -0.038 0.000 1.141 53 L CA 0.462 55.276 54.840 -0.042 0.000 0.877 53 L CB -0.288 41.730 42.059 -0.068 0.000 1.009 53 L HN 0.397 nan 8.230 nan 0.000 0.447 54 G N -0.260 108.529 108.800 -0.018 0.000 2.164 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 54 G C -0.058 174.846 174.900 0.007 0.000 1.031 54 G CA -0.261 44.834 45.100 -0.008 0.000 0.730 54 G HN 0.294 nan 8.290 nan 0.000 0.501 55 C N -0.515 118.796 119.300 0.018 0.000 2.407 55 C HA 0.861 5.321 4.460 -0.000 0.000 0.366 55 C C 0.448 175.483 174.990 0.075 0.000 1.213 55 C CA -0.988 58.058 59.018 0.046 0.000 2.011 55 C CB 1.168 28.936 27.740 0.046 0.000 2.306 55 C HN 0.429 nan 8.230 nan 0.000 0.527 56 I N 1.131 121.765 120.570 0.106 0.000 2.412 56 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 56 I C 0.214 176.413 176.117 0.136 0.000 0.987 56 I CA 0.124 61.507 61.300 0.138 0.000 1.180 56 I CB 0.806 38.929 38.000 0.206 0.000 1.340 56 I HN 0.727 nan 8.210 nan 0.000 0.455 60 F N -1.338 118.655 119.950 0.072 0.000 2.719 60 F HA 0.726 5.253 4.527 -0.000 0.000 0.309 60 F C -1.943 173.927 175.800 0.117 0.000 1.138 60 F CA -1.249 56.789 58.000 0.063 0.000 0.943 60 F CB 0.664 39.703 39.000 0.064 0.000 1.304 60 F HN 0.492 nan 8.300 nan 0.000 0.445 61 D N 3.443 123.905 120.400 0.104 0.000 2.339 61 D HA 0.326 4.966 4.640 -0.000 0.000 0.241 61 D C 0.220 176.596 176.300 0.125 0.000 1.183 61 D CA 0.098 54.175 54.000 0.128 0.000 0.859 61 D CB 1.402 42.302 40.800 0.166 0.000 1.067 61 D HN 0.575 nan 8.370 nan 0.000 0.484 62 L N 2.373 123.527 121.223 -0.114 0.000 2.543 62 L HA -0.009 4.331 4.340 -0.000 0.000 0.285 62 L C 1.525 178.541 176.870 0.244 0.000 1.236 62 L CA 0.249 55.060 54.840 -0.048 0.000 0.871 62 L CB 0.414 42.279 42.059 -0.323 0.000 1.121 62 L HN 0.171 nan 8.230 nan 0.000 0.501 63 R N 1.419 122.062 120.500 0.238 0.000 2.734 63 R HA 0.134 4.474 4.340 -0.000 0.000 0.266 63 R C 1.079 177.551 176.300 0.286 0.000 1.044 63 R CA 0.861 57.087 56.100 0.210 0.000 1.128 63 R CB 0.153 30.456 30.300 0.006 0.000 1.010 63 R HN 0.951 nan 8.270 nan 0.000 0.461 64 G N 1.041 109.946 108.800 0.175 0.000 2.175 64 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 64 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 64 G C -0.548 174.109 174.900 -0.406 0.000 0.982 64 G CA 0.109 45.164 45.100 -0.075 0.000 0.641 64 G HN 0.700 nan 8.290 nan 0.000 0.527 65 H N -0.728 118.321 119.070 -0.034 0.000 2.768 65 H HA 0.670 5.226 4.556 -0.000 0.000 0.371 65 H C 0.737 176.075 175.328 0.017 0.000 1.151 65 H CA -0.108 55.896 56.048 -0.074 0.000 1.165 65 H CB 1.494 31.202 29.762 -0.090 0.000 1.722 65 H HN 0.125 nan 8.280 nan 0.000 0.543 66 E N 0.683 120.934 120.200 0.084 0.000 3.130 66 E HA -0.264 4.086 4.350 -0.000 0.000 0.381 66 E C 1.773 178.385 176.600 0.021 0.000 1.488 66 E CA 1.543 57.980 56.400 0.062 0.000 1.362 66 E CB -1.395 28.366 29.700 0.102 0.000 1.656 66 E HN 0.855 nan 8.360 nan 0.000 0.504 67 G N -0.337 108.467 108.800 0.006 0.000 2.498 67 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 67 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 67 G C 0.859 175.536 174.900 -0.371 0.000 1.119 67 G CA 1.236 46.239 45.100 -0.161 0.000 0.766 67 G HN 0.288 nan 8.290 nan 0.000 0.552 68 Y N -0.326 120.003 120.300 0.049 0.000 2.672 68 Y HA 0.529 5.079 4.550 -0.000 0.000 0.272 68 Y C 1.833 177.732 175.900 -0.003 0.000 1.055 68 Y CA -0.738 57.384 58.100 0.036 0.000 1.151 68 Y CB 0.349 38.848 38.460 0.064 0.000 1.190 68 Y HN 0.144 nan 8.280 nan 0.000 0.574 69 A N -0.129 122.722 122.820 0.052 0.000 1.978 69 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 69 A C 1.877 179.450 177.584 -0.017 0.000 1.170 69 A CA 1.312 53.329 52.037 -0.033 0.000 0.636 69 A CB -0.755 18.215 19.000 -0.050 0.000 0.810 69 A HN 0.468 nan 8.150 nan 0.000 0.448 73 Q N -0.236 119.605 119.800 0.067 0.000 2.384 73 Q HA 0.247 4.586 4.340 -0.000 0.000 0.207 73 Q C 1.142 177.159 176.000 0.029 0.000 0.904 73 Q CA 1.308 57.143 55.803 0.053 0.000 0.933 73 Q CB 1.327 30.079 28.738 0.023 0.000 1.077 73 Q HN 0.431 nan 8.270 nan 0.000 0.522 74 S N -1.473 114.249 115.700 0.037 0.000 2.564 74 S HA 0.106 4.576 4.470 -0.000 0.000 0.231 74 S C 0.898 175.508 174.600 0.016 0.000 1.067 74 S CA -0.244 57.964 58.200 0.014 0.000 0.908 74 S CB -0.004 63.205 63.200 0.014 0.000 0.809 74 S HN 0.052 nan 8.310 nan 0.000 0.491 75 V N 4.583 124.535 119.914 0.064 0.000 2.694 75 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 75 V C 0.530 176.637 176.094 0.022 0.000 1.054 75 V CA 0.885 63.229 62.300 0.072 0.000 1.161 75 V CB 0.546 32.462 31.823 0.155 0.000 0.916 75 V HN 0.758 nan 8.190 nan 0.000 0.490 76 T N 3.886 118.416 114.554 -0.040 0.000 2.927 76 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 76 T C 0.973 175.553 174.700 -0.199 0.000 0.998 76 T CA -0.592 61.413 62.100 -0.159 0.000 1.019 76 T CB 1.267 70.016 68.868 -0.197 0.000 1.061 76 T HN 0.637 nan 8.240 nan 0.000 0.518 77 R N 0.968 121.216 120.500 -0.419 0.000 2.120 77 R HA 0.058 4.397 4.340 -0.000 0.000 0.234 77 R C 2.744 178.678 176.300 -0.610 0.000 1.123 77 R CA 1.438 57.231 56.100 -0.513 0.000 0.975 77 R CB -1.188 28.576 30.300 -0.893 0.000 0.866 77 R HN 0.812 nan 8.270 nan 0.000 0.446 78 A N 1.213 123.533 122.820 -0.832 0.000 1.884 78 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 78 A C 2.097 179.648 177.584 -0.054 0.000 1.197 78 A CA 1.860 53.723 52.037 -0.291 0.000 0.637 78 A CB -0.614 18.282 19.000 -0.174 0.000 0.827 78 A HN 0.400 nan 8.150 nan 0.000 0.450 79 Q N -0.759 118.999 119.800 -0.071 0.000 2.119 79 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 79 Q C 1.942 177.969 176.000 0.046 0.000 0.972 79 Q CA 1.658 57.461 55.803 0.000 0.000 0.847 79 Q CB -0.247 28.488 28.738 -0.004 0.000 0.903 79 Q HN 0.827 nan 8.270 nan 0.000 0.433 80 N N 0.086 118.828 118.700 0.071 0.000 2.244 80 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 80 N C 1.521 177.087 175.510 0.094 0.000 1.016 80 N CA 0.412 53.542 53.050 0.133 0.000 0.866 80 N CB 0.014 38.654 38.487 0.254 0.000 0.980 80 N HN 0.067 nan 8.380 nan 0.000 0.430 81 L N 1.400 122.664 121.223 0.068 0.000 2.046 81 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 81 L C 1.123 178.045 176.870 0.087 0.000 1.077 81 L CA 1.810 56.709 54.840 0.099 0.000 0.747 81 L CB -0.495 41.685 42.059 0.202 0.000 0.896 81 L HN 0.074 nan 8.230 nan 0.000 0.432 82 D N -0.183 120.266 120.400 0.081 0.000 2.149 82 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 82 D C 1.772 178.097 176.300 0.043 0.000 0.990 82 D CA 1.377 55.410 54.000 0.056 0.000 0.839 82 D CB -0.213 40.614 40.800 0.046 0.000 0.948 82 D HN 0.423 nan 8.370 nan 0.000 0.460 83 D N 0.166 120.610 120.400 0.072 0.000 2.097 83 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 83 D C 2.317 178.630 176.300 0.021 0.000 0.989 83 D CA 0.556 54.613 54.000 0.095 0.000 0.827 83 D CB -0.221 40.732 40.800 0.255 0.000 0.966 83 D HN 0.302 nan 8.370 nan 0.000 0.456 84 I N 0.885 121.513 120.570 0.098 0.000 2.252 84 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 84 I C 2.319 178.432 176.117 -0.007 0.000 1.102 84 I CA 0.969 62.313 61.300 0.073 0.000 1.385 84 I CB -0.123 37.968 38.000 0.151 0.000 1.064 84 I HN -0.102 nan 8.210 nan 0.000 0.414 85 K N 1.032 121.437 120.400 0.007 0.000 2.063 85 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 85 K C 2.281 178.894 176.600 0.021 0.000 1.048 85 K CA 1.653 57.945 56.287 0.009 0.000 0.928 85 K CB -0.311 32.190 32.500 0.001 0.000 0.713 85 K HN 0.336 nan 8.250 nan 0.000 0.442 86 A N 1.480 124.280 122.820 -0.035 0.000 1.873 86 A HA -0.098 4.221 4.320 -0.000 0.000 0.215 86 A C 2.390 179.900 177.584 -0.124 0.000 1.186 86 A CA 1.787 53.789 52.037 -0.059 0.000 0.616 86 A CB -0.747 18.216 19.000 -0.062 0.000 0.823 86 A HN 0.332 nan 8.150 nan 0.000 0.442 87 A N -1.249 121.400 122.820 -0.285 0.000 1.865 87 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 87 A C 2.143 179.618 177.584 -0.181 0.000 1.191 87 A CA 1.783 53.574 52.037 -0.410 0.000 0.623 87 A CB -1.066 17.302 19.000 -1.053 0.000 0.826 87 A HN 0.742 nan 8.150 nan 0.000 0.444 88 Y N 1.345 121.524 120.300 -0.201 0.000 2.040 88 Y HA -0.331 4.219 4.550 -0.000 0.000 0.275 88 Y C 2.047 177.892 175.900 -0.091 0.000 1.171 88 Y CA 2.454 60.491 58.100 -0.105 0.000 1.123 88 Y CB -0.339 38.081 38.460 -0.066 0.000 0.963 88 Y HN 0.392 nan 8.280 nan 0.000 0.493 89 D N -0.194 120.281 120.400 0.125 0.000 2.123 89 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 89 D C 2.120 178.363 176.300 -0.095 0.000 0.992 89 D CA 1.728 55.746 54.000 0.030 0.000 0.833 89 D CB -0.521 40.313 40.800 0.058 0.000 0.954 89 D HN 0.568 nan 8.370 nan 0.000 0.455 90 Q N -0.362 119.377 119.800 -0.101 0.000 2.167 90 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 90 Q C 2.098 178.004 176.000 -0.157 0.000 0.970 90 Q CA 0.632 56.368 55.803 -0.112 0.000 0.855 90 Q CB -0.014 28.669 28.738 -0.092 0.000 0.911 90 Q HN 0.177 nan 8.270 nan 0.000 0.438 91 L N 0.062 121.163 121.223 -0.203 0.000 2.044 91 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 91 L C 2.124 178.817 176.870 -0.295 0.000 1.075 91 L CA 2.104 56.811 54.840 -0.222 0.000 0.747 91 L CB -0.900 41.034 42.059 -0.209 0.000 0.903 91 L HN 0.169 nan 8.230 nan 0.000 0.435 92 A N -0.552 122.018 122.820 -0.416 0.000 1.902 92 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 92 A C 2.393 179.820 177.584 -0.262 0.000 1.181 92 A CA 2.027 53.826 52.037 -0.398 0.000 0.623 92 A CB -1.222 17.475 19.000 -0.505 0.000 0.818 92 A HN 0.677 nan 8.150 nan 0.000 0.443 93 S N -0.605 114.967 115.700 -0.215 0.000 2.555 93 S HA 0.162 4.632 4.470 -0.000 0.000 0.230 93 S C 0.564 175.043 174.600 -0.202 0.000 0.978 93 S CA -0.154 57.945 58.200 -0.168 0.000 0.934 93 S CB -0.803 62.325 63.200 -0.119 0.000 0.766 93 S HN 0.367 nan 8.310 nan 0.000 0.533 94 L N 2.107 123.160 121.223 -0.283 0.000 2.455 94 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 94 L C -1.220 175.383 176.870 -0.444 0.000 1.174 94 L CA -1.680 52.895 54.840 -0.442 0.000 0.869 94 L CB 0.357 41.995 42.059 -0.702 0.000 1.130 94 L HN 0.060 nan 8.230 nan 0.000 0.474 95 P HA -0.202 nan 4.420 nan 0.000 0.216 95 P C 0.835 178.066 177.300 -0.115 0.000 1.150 95 P CA 1.508 64.505 63.100 -0.171 0.000 0.837 95 P CB -0.055 31.623 31.700 -0.037 0.000 0.786 96 Y N -2.492 117.797 120.300 -0.018 0.000 2.529 96 Y HA 0.332 4.882 4.550 -0.000 0.000 0.290 96 Y C 0.556 176.448 175.900 -0.012 0.000 1.177 96 Y CA -0.647 57.447 58.100 -0.011 0.000 1.305 96 Y CB -1.054 37.402 38.460 -0.006 0.000 1.047 96 Y HN -0.323 nan 8.280 nan 0.000 0.522 97 V N 2.028 121.849 119.914 -0.156 0.000 2.472 97 V HA 0.130 4.250 4.120 -0.000 0.000 0.290 97 V C -0.703 175.340 176.094 -0.085 0.000 1.037 97 V CA -0.981 61.266 62.300 -0.089 0.000 0.908 97 V CB 1.598 33.318 31.823 -0.170 0.000 0.985 97 V HN 0.173 nan 8.190 nan 0.000 0.454 98 D N 3.711 124.092 120.400 -0.031 0.000 2.411 98 D HA 0.399 5.039 4.640 -0.000 0.000 0.225 98 D C 1.009 177.254 176.300 -0.091 0.000 1.156 98 D CA 0.139 54.116 54.000 -0.037 0.000 0.874 98 D CB 1.561 42.387 40.800 0.043 0.000 1.034 98 D HN 0.589 nan 8.370 nan 0.000 0.502 99 A N 4.301 126.999 122.820 -0.204 0.000 2.032 99 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 99 A C 1.516 178.980 177.584 -0.200 0.000 1.165 99 A CA 1.167 53.053 52.037 -0.251 0.000 0.645 99 A CB -0.589 18.226 19.000 -0.307 0.000 0.807 99 A HN 0.742 nan 8.150 nan 0.000 0.453 100 H N -0.434 118.620 119.070 -0.027 0.000 2.553 100 H HA 0.194 4.750 4.556 -0.000 0.000 0.269 100 H C -0.166 175.099 175.328 -0.104 0.000 1.011 100 H CA 0.784 56.802 56.048 -0.050 0.000 1.150 100 H CB 0.070 29.804 29.762 -0.047 0.000 1.339 100 H HN 0.347 nan 8.280 nan 0.000 0.604 101 S N 1.505 117.214 115.700 0.016 0.000 2.359 101 S HA 0.250 4.720 4.470 -0.000 0.000 0.148 101 S C -0.329 174.364 174.600 0.154 0.000 1.610 101 S CA -0.471 57.730 58.200 0.002 0.000 1.274 101 S CB 0.470 63.804 63.200 0.223 0.000 1.380 101 S HN 0.063 nan 8.310 nan 0.000 0.380 102 I N 2.390 123.007 120.570 0.078 0.000 2.378 102 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 102 I C 0.445 176.740 176.117 0.297 0.000 0.992 102 I CA -0.859 60.543 61.300 0.170 0.000 1.154 102 I CB 1.066 39.117 38.000 0.084 0.000 1.315 102 I HN 0.414 nan 8.210 nan 0.000 0.448 103 A N 6.832 129.879 122.820 0.379 0.000 2.309 103 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 103 A C -0.373 177.332 177.584 0.201 0.000 1.165 103 A CA -0.425 51.846 52.037 0.390 0.000 0.821 103 A CB 0.865 20.061 19.000 0.327 0.000 1.102 103 A HN 0.460 nan 8.150 nan 0.000 0.500 104 V N 2.945 122.978 119.914 0.198 0.000 2.459 104 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 104 V C -0.423 175.697 176.094 0.044 0.000 1.029 104 V CA -0.438 61.921 62.300 0.099 0.000 0.874 104 V CB 1.653 33.548 31.823 0.121 0.000 0.985 104 V HN 0.601 nan 8.190 nan 0.000 0.438 105 V N 4.300 124.172 119.914 -0.071 0.000 2.305 105 V HA 0.684 4.804 4.120 -0.000 0.000 0.275 105 V C 0.583 176.720 176.094 0.071 0.000 1.020 105 V CA -0.248 62.021 62.300 -0.053 0.000 0.811 105 V CB 1.352 33.011 31.823 -0.272 0.000 1.031 105 V HN 0.962 nan 8.190 nan 0.000 0.439 106 G N 3.736 112.587 108.800 0.085 0.000 2.416 106 G HA2 0.673 4.633 3.960 -0.000 0.000 0.329 106 G HA3 0.673 4.633 3.960 -0.000 0.000 0.329 106 G C -1.506 173.463 174.900 0.115 0.000 1.173 106 G CA -0.610 44.558 45.100 0.112 0.000 0.929 106 G HN 0.512 nan 8.290 nan 0.000 0.475 107 L N 2.649 123.965 121.223 0.154 0.000 2.313 107 L HA 0.562 4.902 4.340 -0.000 0.000 0.283 107 L C 1.187 178.156 176.870 0.165 0.000 1.013 107 L CA 0.814 55.726 54.840 0.121 0.000 0.816 107 L CB 1.070 43.221 42.059 0.154 0.000 1.236 107 L HN 1.338 nan 8.230 nan 0.000 0.419 108 S N 4.580 120.377 115.700 0.161 0.000 4.137 108 S HA -0.462 4.008 4.470 -0.000 0.000 0.541 108 S C 1.343 176.177 174.600 0.390 0.000 1.855 108 S CA 1.807 60.187 58.200 0.301 0.000 4.197 108 S CB -1.760 61.711 63.200 0.451 0.000 0.627 108 S HN 1.020 nan 8.310 nan 0.000 0.490 109 Y N 3.417 123.925 120.300 0.348 0.000 2.102 109 Y HA -0.027 4.523 4.550 -0.000 0.000 0.280 109 Y C 2.864 178.981 175.900 0.360 0.000 1.178 109 Y CA 2.665 61.011 58.100 0.409 0.000 1.146 109 Y CB -1.303 37.404 38.460 0.412 0.000 0.968 109 Y HN 0.742 nan 8.280 nan 0.000 0.504 110 G N -0.840 108.095 108.800 0.225 0.000 2.442 110 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 110 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 110 G C 1.918 176.867 174.900 0.083 0.000 1.141 110 G CA 0.853 45.984 45.100 0.052 0.000 0.763 110 G HN 0.660 nan 8.290 nan 0.000 0.554 111 G N -0.167 108.718 108.800 0.141 0.000 2.418 111 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 111 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 111 G C 1.594 176.585 174.900 0.151 0.000 1.158 111 G CA 1.115 46.273 45.100 0.098 0.000 0.771 111 G HN 0.462 nan 8.290 nan 0.000 0.545 112 Y N 1.229 121.609 120.300 0.132 0.000 2.097 112 Y HA -0.093 4.457 4.550 -0.000 0.000 0.282 112 Y C 2.532 178.512 175.900 0.134 0.000 1.152 112 Y CA 1.609 59.847 58.100 0.231 0.000 1.136 112 Y CB -0.337 38.345 38.460 0.369 0.000 0.975 112 Y HN 0.100 nan 8.280 nan 0.000 0.498 113 L N -0.714 120.558 121.223 0.081 0.000 2.131 113 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 113 L C 2.499 179.335 176.870 -0.056 0.000 1.092 113 L CA 1.367 56.166 54.840 -0.069 0.000 0.759 113 L CB -0.676 41.313 42.059 -0.117 0.000 0.903 113 L HN 0.197 nan 8.230 nan 0.000 0.435 114 S N 0.080 115.773 115.700 -0.011 0.000 2.355 114 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 114 S C 2.270 176.839 174.600 -0.051 0.000 1.031 114 S CA 1.114 59.308 58.200 -0.010 0.000 0.993 114 S CB -0.302 62.909 63.200 0.018 0.000 0.859 114 S HN 0.494 nan 8.310 nan 0.000 0.453 115 A N 1.855 124.653 122.820 -0.036 0.000 1.884 115 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 115 A C 2.147 179.667 177.584 -0.108 0.000 1.197 115 A CA 1.688 53.700 52.037 -0.042 0.000 0.637 115 A CB -1.041 18.001 19.000 0.071 0.000 0.827 115 A HN 0.456 nan 8.150 nan 0.000 0.450 116 L N -1.330 119.799 121.223 -0.157 0.000 2.012 116 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 116 L C 2.529 179.335 176.870 -0.107 0.000 1.073 116 L CA 1.288 56.032 54.840 -0.160 0.000 0.748 116 L CB -0.661 41.283 42.059 -0.192 0.000 0.891 116 L HN 0.469 nan 8.230 nan 0.000 0.431 117 L N 0.262 121.432 121.223 -0.089 0.000 2.064 117 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 117 L C 2.772 179.569 176.870 -0.122 0.000 1.077 117 L CA 2.671 57.451 54.840 -0.100 0.000 0.766 117 L CB -0.955 41.049 42.059 -0.093 0.000 0.890 117 L HN 0.559 nan 8.230 nan 0.000 0.435 118 T N -3.241 111.256 114.554 -0.095 0.000 2.881 118 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 118 T C 2.051 176.755 174.700 0.006 0.000 1.068 118 T CA 1.486 63.568 62.100 -0.030 0.000 1.131 118 T CB -0.812 68.035 68.868 -0.034 0.000 0.871 118 T HN 0.476 nan 8.240 nan 0.000 0.479 119 R N 1.262 121.743 120.500 -0.032 0.000 2.316 119 R HA 0.170 4.510 4.340 -0.000 0.000 0.202 119 R C 1.875 178.140 176.300 -0.058 0.000 1.029 119 R CA 1.354 57.431 56.100 -0.037 0.000 1.018 119 R CB -0.924 29.336 30.300 -0.066 0.000 0.888 119 R HN 0.859 nan 8.270 nan 0.000 0.471 120 E N -1.455 118.695 120.200 -0.084 0.000 2.606 120 E HA 0.215 4.565 4.350 -0.000 0.000 0.224 120 E C -0.337 176.177 176.600 -0.143 0.000 0.930 120 E CA -0.371 55.972 56.400 -0.096 0.000 1.125 120 E CB 0.861 30.508 29.700 -0.088 0.000 1.123 120 E HN 0.111 nan 8.360 nan 0.000 0.522 121 R N 1.040 121.415 120.500 -0.210 0.000 2.740 121 R HA 0.392 4.732 4.340 -0.000 0.000 0.273 121 R C -2.955 173.212 176.300 -0.222 0.000 0.998 121 R CA -2.417 53.477 56.100 -0.342 0.000 0.900 121 R CB 0.984 30.744 30.300 -0.900 0.000 1.223 121 R HN -0.147 nan 8.270 nan 0.000 0.466 122 P HA 0.185 nan 4.420 nan 0.000 0.276 122 P C -0.708 176.663 177.300 0.119 0.000 1.264 122 P CA -0.240 62.888 63.100 0.046 0.000 0.769 122 P CB 0.623 32.389 31.700 0.110 0.000 0.840 123 V N 4.396 124.390 119.914 0.133 0.000 2.349 123 V HA 0.130 4.250 4.120 -0.000 0.000 0.284 123 V C 1.222 177.397 176.094 0.135 0.000 1.014 123 V CA -0.376 62.040 62.300 0.193 0.000 0.826 123 V CB 1.498 33.445 31.823 0.205 0.000 1.009 123 V HN 0.437 nan 8.190 nan 0.000 0.431 124 E N 3.087 123.201 120.200 -0.143 0.000 2.077 124 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 124 E C -0.065 176.193 176.600 -0.572 0.000 0.989 124 E CA 1.360 57.371 56.400 -0.647 0.000 0.800 124 E CB 0.304 29.018 29.700 -1.643 0.000 0.746 124 E HN 0.651 nan 8.360 nan 0.000 0.452 125 W N -0.005 121.447 121.300 0.255 0.000 2.883 125 W HA 0.438 5.097 4.660 -0.000 0.000 0.335 125 W C -0.763 176.005 176.519 0.414 0.000 1.083 125 W CA -1.048 56.500 57.345 0.339 0.000 1.233 125 W CB 0.712 30.224 29.460 0.087 0.000 1.412 125 W HN -0.161 nan 8.180 nan 0.000 0.490 126 L N 2.996 124.598 121.223 0.631 0.000 2.406 126 L HA 0.802 5.142 4.340 -0.000 0.000 0.272 126 L C -0.825 176.088 176.870 0.072 0.000 0.980 126 L CA -0.373 54.609 54.840 0.236 0.000 0.831 126 L CB 1.369 43.339 42.059 -0.148 0.000 1.253 126 L HN 0.414 nan 8.230 nan 0.000 0.406 127 A N 6.516 129.323 122.820 -0.022 0.000 2.291 127 A HA 0.777 5.097 4.320 -0.000 0.000 0.311 127 A C -1.358 176.146 177.584 -0.134 0.000 1.224 127 A CA -0.427 51.441 52.037 -0.282 0.000 0.821 127 A CB 0.585 19.427 19.000 -0.264 0.000 1.172 127 A HN 0.676 nan 8.150 nan 0.000 0.494 128 L N 2.747 123.861 121.223 -0.182 0.000 2.325 128 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 128 L C 0.373 177.159 176.870 -0.140 0.000 1.004 128 L CA -0.493 54.264 54.840 -0.138 0.000 0.823 128 L CB 1.742 43.678 42.059 -0.206 0.000 1.236 128 L HN 0.818 nan 8.230 nan 0.000 0.415 129 R N 2.628 123.067 120.500 -0.101 0.000 2.246 129 R HA 0.310 4.650 4.340 -0.000 0.000 0.332 129 R C -0.150 176.067 176.300 -0.139 0.000 0.974 129 R CA -0.156 55.836 56.100 -0.180 0.000 0.837 129 R CB 0.935 31.033 30.300 -0.336 0.000 1.145 129 R HN 0.774 nan 8.270 nan 0.000 0.467 130 S N 3.678 119.311 115.700 -0.113 0.000 3.550 130 S HA -0.090 4.380 4.470 -0.000 0.000 0.372 130 S C -2.276 172.357 174.600 0.055 0.000 0.966 130 S CA 0.460 58.657 58.200 -0.004 0.000 1.229 130 S CB -1.135 62.076 63.200 0.018 0.000 0.917 130 S HN 0.692 nan 8.310 nan 0.000 0.496 131 P HA 0.381 nan 4.420 nan 0.000 0.271 131 P C 0.204 177.607 177.300 0.172 0.000 1.216 131 P CA -0.010 63.083 63.100 -0.012 0.000 0.771 131 P CB 0.591 32.047 31.700 -0.406 0.000 0.864 132 A N 4.358 127.326 122.820 0.248 0.000 2.366 132 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 132 A C -0.095 177.565 177.584 0.126 0.000 1.084 132 A CA -0.290 51.800 52.037 0.087 0.000 0.794 132 A CB -0.047 18.970 19.000 0.028 0.000 1.034 132 A HN 0.590 nan 8.150 nan 0.000 0.491 133 L N 0.381 121.487 121.223 -0.196 0.000 2.381 133 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 133 L C -1.453 175.141 176.870 -0.460 0.000 0.997 133 L CA -0.469 54.321 54.840 -0.083 0.000 0.818 133 L CB 1.945 44.036 42.059 0.053 0.000 1.310 133 L HN 0.828 nan 8.230 nan 0.000 0.416 134 Y N 0.554 120.856 120.300 0.003 0.000 2.581 134 Y HA 0.395 4.945 4.550 -0.000 0.000 0.345 134 Y C -0.340 175.520 175.900 -0.067 0.000 1.036 134 Y CA -1.135 56.897 58.100 -0.114 0.000 1.042 134 Y CB 1.697 39.969 38.460 -0.314 0.000 1.289 134 Y HN 0.340 nan 8.280 nan 0.000 0.471 135 K N 1.508 121.788 120.400 -0.201 0.000 2.326 135 K HA 0.049 4.369 4.320 -0.000 0.000 0.275 135 K C -0.057 176.575 176.600 0.053 0.000 1.018 135 K CA -0.250 55.879 56.287 -0.265 0.000 0.962 135 K CB 0.622 32.871 32.500 -0.418 0.000 0.953 135 K HN 0.660 nan 8.250 nan 0.000 0.475 136 D N 1.453 121.914 120.400 0.101 0.000 2.190 136 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 136 D C 0.603 176.962 176.300 0.097 0.000 0.992 136 D CA 0.845 54.927 54.000 0.137 0.000 0.854 136 D CB -0.175 40.659 40.800 0.057 0.000 0.936 136 D HN 0.637 nan 8.370 nan 0.000 0.462 137 A N 1.010 123.820 122.820 -0.017 0.000 2.561 137 A HA -0.051 4.268 4.320 -0.000 0.000 0.234 137 A C 0.242 177.798 177.584 -0.047 0.000 1.055 137 A CA 0.272 52.214 52.037 -0.158 0.000 0.756 137 A CB -0.229 18.593 19.000 -0.297 0.000 0.986 137 A HN 0.417 nan 8.150 nan 0.000 0.505 138 H N 0.026 119.150 119.070 0.090 0.000 2.882 138 H HA -0.142 4.414 4.556 -0.000 0.000 0.314 138 H C 0.804 176.211 175.328 0.132 0.000 1.270 138 H CA 0.947 57.043 56.048 0.080 0.000 1.165 138 H CB -1.630 28.141 29.762 0.015 0.000 1.436 138 H HN 0.960 nan 8.280 nan 0.000 0.431 139 W N 1.431 122.778 121.300 0.078 0.000 2.318 139 W HA -0.177 4.483 4.660 -0.000 0.000 0.313 139 W C 0.891 177.445 176.519 0.057 0.000 1.221 139 W CA 1.841 59.223 57.345 0.063 0.000 1.266 139 W CB 0.131 29.619 29.460 0.046 0.000 1.150 139 W HN 0.268 nan 8.180 nan 0.000 0.496 140 D N 0.523 120.985 120.400 0.103 0.000 2.325 140 D HA -0.006 4.634 4.640 -0.000 0.000 0.225 140 D C 0.524 176.802 176.300 -0.036 0.000 1.096 140 D CA 0.618 54.610 54.000 -0.013 0.000 0.844 140 D CB 0.088 40.936 40.800 0.080 0.000 0.925 140 D HN 0.140 nan 8.370 nan 0.000 0.513 141 Q N 0.737 120.516 119.800 -0.035 0.000 2.306 141 Q HA 0.277 4.617 4.340 -0.000 0.000 0.241 141 Q C -2.283 173.638 176.000 -0.131 0.000 0.948 141 Q CA -2.130 53.625 55.803 -0.081 0.000 0.886 141 Q CB 0.220 28.899 28.738 -0.098 0.000 1.227 141 Q HN -0.059 nan 8.270 nan 0.000 0.457 142 P HA -0.124 nan 4.420 nan 0.000 0.260 142 P C 0.405 177.574 177.300 -0.218 0.000 1.172 142 P CA 0.490 63.511 63.100 -0.133 0.000 0.760 142 P CB 0.442 32.082 31.700 -0.100 0.000 0.773 143 K N 4.329 124.548 120.400 -0.302 0.000 2.147 143 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 143 K C 1.323 177.570 176.600 -0.588 0.000 1.049 143 K CA 2.037 58.002 56.287 -0.537 0.000 0.936 143 K CB -1.236 30.782 32.500 -0.803 0.000 0.722 143 K HN 0.250 nan 8.250 nan 0.000 0.446 144 V N -0.355 119.280 119.914 -0.466 0.000 2.490 144 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 144 V C 2.358 178.315 176.094 -0.229 0.000 1.061 144 V CA 2.006 64.101 62.300 -0.341 0.000 1.064 144 V CB -1.326 30.414 31.823 -0.139 0.000 0.670 144 V HN 0.576 nan 8.190 nan 0.000 0.461 145 S N 0.996 116.580 115.700 -0.194 0.000 2.419 145 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 145 S C 1.836 176.352 174.600 -0.139 0.000 1.019 145 S CA 1.862 59.971 58.200 -0.151 0.000 0.982 145 S CB -0.732 62.378 63.200 -0.151 0.000 0.789 145 S HN 0.482 nan 8.310 nan 0.000 0.490 146 L N 2.465 123.587 121.223 -0.170 0.000 2.046 146 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 146 L C 2.164 178.997 176.870 -0.062 0.000 1.077 146 L CA 1.823 56.605 54.840 -0.097 0.000 0.747 146 L CB -1.401 40.592 42.059 -0.111 0.000 0.896 146 L HN 0.369 nan 8.230 nan 0.000 0.432 147 N N -0.676 117.961 118.700 -0.106 0.000 2.457 147 N HA -0.009 4.731 4.740 -0.000 0.000 0.180 147 N C 1.821 177.287 175.510 -0.074 0.000 1.050 147 N CA 0.750 53.749 53.050 -0.085 0.000 0.906 147 N CB -0.164 38.252 38.487 -0.119 0.000 0.968 147 N HN 0.330 nan 8.380 nan 0.000 0.445 148 A N 0.910 123.681 122.820 -0.081 0.000 1.877 148 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 148 A C 0.974 178.528 177.584 -0.049 0.000 1.186 148 A CA 0.934 52.933 52.037 -0.063 0.000 0.620 148 A CB -0.539 18.419 19.000 -0.070 0.000 0.822 148 A HN 0.277 nan 8.150 nan 0.000 0.443 149 D N 0.353 120.724 120.400 -0.049 0.000 2.426 149 D HA 0.060 4.699 4.640 -0.000 0.000 0.261 149 D C -1.125 175.156 176.300 -0.031 0.000 1.245 149 D CA -1.446 52.532 54.000 -0.037 0.000 0.917 149 D CB 0.820 41.597 40.800 -0.037 0.000 1.123 149 D HN 0.187 nan 8.370 nan 0.000 0.508 150 P HA -0.126 nan 4.420 nan 0.000 0.221 150 P C 0.886 178.179 177.300 -0.011 0.000 1.150 150 P CA 0.663 63.753 63.100 -0.018 0.000 0.800 150 P CB 0.280 31.971 31.700 -0.014 0.000 0.787 151 D N -1.045 119.350 120.400 -0.009 0.000 2.351 151 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 151 D C 1.031 177.343 176.300 0.020 0.000 0.968 151 D CA 0.050 54.053 54.000 0.005 0.000 0.899 151 D CB -0.505 40.296 40.800 0.001 0.000 0.907 151 D HN -0.058 nan 8.370 nan 0.000 0.514 155 Y N 2.024 122.299 120.300 -0.042 0.000 2.224 155 Y HA 0.076 4.626 4.550 -0.000 0.000 0.289 155 Y C 1.706 177.570 175.900 -0.060 0.000 1.146 155 Y CA 1.936 60.008 58.100 -0.047 0.000 1.182 155 Y CB 0.108 38.539 38.460 -0.048 0.000 0.983 155 Y HN -0.067 nan 8.280 nan 0.000 0.524 156 R N -0.189 120.303 120.500 -0.014 0.000 2.313 156 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 156 R C 1.353 177.598 176.300 -0.093 0.000 0.958 156 R CA 0.447 56.489 56.100 -0.095 0.000 1.047 156 R CB 0.034 30.303 30.300 -0.052 0.000 0.955 156 R HN 0.339 nan 8.270 nan 0.000 0.481 157 R N -0.441 120.013 120.500 -0.077 0.000 2.437 157 R HA 0.190 4.530 4.340 -0.000 0.000 0.257 157 R C 0.399 176.652 176.300 -0.079 0.000 0.927 157 R CA -0.192 55.872 56.100 -0.061 0.000 1.078 157 R CB 0.715 30.998 30.300 -0.028 0.000 1.161 157 R HN -0.042 nan 8.270 nan 0.000 0.529 158 R N 0.820 121.244 120.500 -0.126 0.000 2.528 158 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 158 R C -0.385 175.811 176.300 -0.174 0.000 1.056 158 R CA -0.285 55.732 56.100 -0.138 0.000 1.117 158 R CB 1.275 31.482 30.300 -0.156 0.000 1.085 158 R HN 0.025 nan 8.270 nan 0.000 0.530 159 A N 3.103 125.844 122.820 -0.133 0.000 2.363 159 A HA 0.479 4.799 4.320 -0.000 0.000 0.270 159 A C -0.522 176.968 177.584 -0.156 0.000 1.121 159 A CA -0.195 51.763 52.037 -0.132 0.000 0.800 159 A CB 0.287 19.235 19.000 -0.087 0.000 1.052 159 A HN 0.548 nan 8.150 nan 0.000 0.493 160 L N 1.748 122.868 121.223 -0.172 0.000 2.470 160 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 160 L C 0.301 177.086 176.870 -0.142 0.000 0.964 160 L CA -0.581 54.153 54.840 -0.176 0.000 0.839 160 L CB 1.948 43.845 42.059 -0.271 0.000 1.276 160 L HN 0.829 nan 8.230 nan 0.000 0.403 161 A N 3.728 126.486 122.820 -0.103 0.000 2.271 161 A HA 0.660 4.980 4.320 -0.000 0.000 0.288 161 A C -1.825 175.699 177.584 -0.100 0.000 1.094 161 A CA -1.372 50.611 52.037 -0.090 0.000 0.828 161 A CB 0.283 19.246 19.000 -0.063 0.000 1.091 161 A HN 0.595 nan 8.150 nan 0.000 0.493 162 P HA -0.182 nan 4.420 nan 0.000 0.217 162 P C 1.559 178.812 177.300 -0.079 0.000 1.151 162 P CA 2.177 65.212 63.100 -0.108 0.000 0.849 162 P CB 0.043 31.684 31.700 -0.099 0.000 0.787 163 G N -0.550 108.213 108.800 -0.061 0.000 2.470 163 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 163 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 163 G C 0.953 175.833 174.900 -0.032 0.000 1.121 163 G CA 0.682 45.755 45.100 -0.045 0.000 0.766 163 G HN 0.240 nan 8.290 nan 0.000 0.553 164 D N -0.448 119.934 120.400 -0.030 0.000 2.350 164 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 164 D C 0.360 176.685 176.300 0.041 0.000 1.031 164 D CA 0.259 54.262 54.000 0.004 0.000 0.861 164 D CB 0.499 41.297 40.800 -0.002 0.000 0.926 164 D HN 0.276 nan 8.370 nan 0.000 0.520 165 N N 0.560 119.266 118.700 0.010 0.000 2.493 165 N HA 0.060 4.800 4.740 -0.000 0.000 0.279 165 N C 0.557 176.062 175.510 -0.007 0.000 1.082 165 N CA -0.258 52.821 53.050 0.049 0.000 0.963 165 N CB 1.575 40.094 38.487 0.054 0.000 1.627 165 N HN -0.195 nan 8.380 nan 0.000 0.499 166 L N 2.299 123.527 121.223 0.009 0.000 2.079 166 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 166 L C 2.454 179.257 176.870 -0.113 0.000 1.081 166 L CA 1.916 56.713 54.840 -0.071 0.000 0.752 166 L CB -0.258 41.733 42.059 -0.113 0.000 0.896 166 L HN 0.669 nan 8.230 nan 0.000 0.433 167 A N 0.156 122.925 122.820 -0.085 0.000 1.855 167 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 167 A C 2.227 179.704 177.584 -0.177 0.000 1.191 167 A CA 1.217 53.161 52.037 -0.154 0.000 0.613 167 A CB -0.735 18.215 19.000 -0.083 0.000 0.829 167 A HN 0.323 nan 8.150 nan 0.000 0.442 168 L N -0.589 120.501 121.223 -0.223 0.000 2.081 168 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 168 L C 3.073 179.805 176.870 -0.231 0.000 1.080 168 L CA 1.126 55.784 54.840 -0.303 0.000 0.754 168 L CB -0.710 41.177 42.059 -0.287 0.000 0.893 168 L HN 0.484 nan 8.230 nan 0.000 0.433 169 A N 0.221 122.944 122.820 -0.161 0.000 1.877 169 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 169 A C 2.579 180.088 177.584 -0.125 0.000 1.186 169 A CA 1.746 53.707 52.037 -0.127 0.000 0.620 169 A CB -0.691 18.248 19.000 -0.103 0.000 0.822 169 A HN 0.402 nan 8.150 nan 0.000 0.443 170 A N -0.935 121.804 122.820 -0.135 0.000 1.940 170 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 170 A C 2.288 179.812 177.584 -0.099 0.000 1.176 170 A CA 1.820 53.795 52.037 -0.104 0.000 0.631 170 A CB -1.266 17.664 19.000 -0.117 0.000 0.814 170 A HN 0.637 nan 8.150 nan 0.000 0.446 171 C N -1.162 117.985 119.300 -0.256 0.000 2.446 171 C HA 0.134 4.594 4.460 -0.000 0.000 0.277 171 C C 3.284 178.138 174.990 -0.226 0.000 1.275 171 C CA 0.486 59.199 59.018 -0.510 0.000 1.727 171 C CB -1.372 25.625 27.740 -1.238 0.000 2.010 171 C HN 0.721 nan 8.230 nan 0.000 0.486 172 A N 0.332 123.043 122.820 -0.181 0.000 1.948 172 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 172 A C 2.111 179.696 177.584 0.001 0.000 1.177 172 A CA 1.700 53.697 52.037 -0.067 0.000 0.636 172 A CB -0.580 18.374 19.000 -0.076 0.000 0.815 172 A HN 0.787 nan 8.150 nan 0.000 0.449 173 Q N -2.278 117.526 119.800 0.007 0.000 2.311 173 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 173 Q C 0.010 176.072 176.000 0.104 0.000 0.954 173 Q CA 0.039 55.864 55.803 0.037 0.000 0.885 173 Q CB -0.078 28.670 28.738 0.016 0.000 0.963 173 Q HN 0.705 nan 8.270 nan 0.000 0.471 174 Y N 1.945 122.268 120.300 0.038 0.000 2.620 174 Y HA -0.089 4.461 4.550 -0.000 0.000 0.330 174 Y C 0.813 176.795 175.900 0.136 0.000 1.186 174 Y CA 0.704 58.876 58.100 0.120 0.000 1.467 174 Y CB 0.469 39.091 38.460 0.270 0.000 1.262 174 Y HN -0.185 nan 8.280 nan 0.000 0.550 175 K N 3.601 123.658 120.400 -0.571 0.000 2.412 175 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 175 K C 1.066 177.324 176.600 -0.569 0.000 1.102 175 K CA 0.274 56.312 56.287 -0.415 0.000 1.027 175 K CB 0.604 32.963 32.500 -0.235 0.000 0.931 175 K HN 0.858 nan 8.250 nan 0.000 0.557 176 G N 1.099 109.192 108.800 -1.178 0.000 2.479 176 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.275 176 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.275 176 G C -0.378 174.453 174.900 -0.115 0.000 1.421 176 G CA -0.348 44.397 45.100 -0.593 0.000 1.059 176 G HN 0.014 nan 8.290 nan 0.000 0.535 177 D N -0.878 119.643 120.400 0.201 0.000 2.193 177 D HA 0.438 5.078 4.640 -0.000 0.000 0.249 177 D C -0.508 176.135 176.300 0.571 0.000 1.034 177 D CA 0.023 54.261 54.000 0.397 0.000 0.902 177 D CB 2.209 43.326 40.800 0.528 0.000 1.182 177 D HN 0.010 nan 8.370 nan 0.000 0.436 178 V N 2.223 122.341 119.914 0.340 0.000 2.588 178 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 178 V C -0.527 175.419 176.094 -0.247 0.000 1.042 178 V CA -0.892 61.399 62.300 -0.015 0.000 0.877 178 V CB 2.028 33.548 31.823 -0.506 0.000 0.996 178 V HN 0.313 nan 8.190 nan 0.000 0.425 179 L N 6.204 127.025 121.223 -0.671 0.000 2.313 179 L HA 0.671 5.011 4.340 -0.000 0.000 0.283 179 L C -1.022 175.541 176.870 -0.511 0.000 1.013 179 L CA -0.044 54.262 54.840 -0.890 0.000 0.816 179 L CB 1.320 42.330 42.059 -1.749 0.000 1.236 179 L HN 0.578 nan 8.230 nan 0.000 0.419 180 L N 6.344 127.371 121.223 -0.326 0.000 2.316 180 L HA 0.576 4.916 4.340 -0.000 0.000 0.280 180 L C -0.943 175.846 176.870 -0.136 0.000 1.006 180 L CA -0.805 53.914 54.840 -0.203 0.000 0.836 180 L CB 1.857 43.843 42.059 -0.121 0.000 1.221 180 L HN 0.334 nan 8.230 nan 0.000 0.418 181 V N 3.237 123.081 119.914 -0.118 0.000 2.398 181 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 181 V C -0.019 176.019 176.094 -0.093 0.000 1.026 181 V CA -0.584 61.670 62.300 -0.076 0.000 0.868 181 V CB 1.702 33.508 31.823 -0.028 0.000 0.982 181 V HN 0.827 nan 8.190 nan 0.000 0.443 182 E N 3.957 124.125 120.200 -0.053 0.000 2.277 182 E HA 0.841 5.191 4.350 -0.000 0.000 0.266 182 E C -0.796 175.774 176.600 -0.049 0.000 0.901 182 E CA -1.113 55.268 56.400 -0.032 0.000 0.782 182 E CB 2.398 32.119 29.700 0.034 0.000 1.228 182 E HN 0.646 nan 8.360 nan 0.000 0.424 183 A N 1.972 124.770 122.820 -0.037 0.000 2.260 183 A HA 0.141 4.461 4.320 -0.000 0.000 0.308 183 A C 0.792 178.353 177.584 -0.038 0.000 1.254 183 A CA -0.385 51.618 52.037 -0.057 0.000 0.874 183 A CB 0.766 19.749 19.000 -0.029 0.000 1.153 183 A HN 0.980 nan 8.150 nan 0.000 0.527 184 E N 2.520 122.675 120.200 -0.076 0.000 2.097 184 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 184 E C 0.327 176.907 176.600 -0.034 0.000 1.000 184 E CA 1.687 58.049 56.400 -0.064 0.000 0.804 184 E CB 0.045 29.694 29.700 -0.084 0.000 0.740 184 E HN 0.730 nan 8.360 nan 0.000 0.454 185 N N 1.496 120.183 118.700 -0.023 0.000 2.321 185 N HA 0.009 4.749 4.740 -0.000 0.000 0.242 185 N C -0.941 174.583 175.510 0.024 0.000 1.141 185 N CA -0.029 53.022 53.050 0.002 0.000 0.864 185 N CB 0.378 38.868 38.487 0.005 0.000 1.100 185 N HN 0.134 nan 8.380 nan 0.000 0.510 186 D N 1.216 121.639 120.400 0.037 0.000 2.450 186 D HA -0.020 4.620 4.640 -0.000 0.000 0.247 186 D C 1.354 177.670 176.300 0.026 0.000 1.162 186 D CA 0.126 54.163 54.000 0.062 0.000 0.879 186 D CB 1.372 42.234 40.800 0.104 0.000 1.163 186 D HN 0.070 nan 8.370 nan 0.000 0.472 187 V N 2.174 122.090 119.914 0.004 0.000 3.578 187 V HA 0.182 4.302 4.120 -0.000 0.000 0.290 187 V C 1.726 177.777 176.094 -0.071 0.000 1.376 187 V CA 0.099 62.386 62.300 -0.021 0.000 1.083 187 V CB -0.225 31.592 31.823 -0.010 0.000 0.911 187 V HN 0.485 nan 8.190 nan 0.000 0.433 188 I N 0.292 120.772 120.570 -0.150 0.000 2.512 188 I HA 0.143 4.312 4.170 -0.000 0.000 0.247 188 I C 0.568 176.531 176.117 -0.257 0.000 1.094 188 I CA 0.919 62.048 61.300 -0.284 0.000 1.427 188 I CB 0.628 38.273 38.000 -0.591 0.000 1.149 188 I HN 0.128 nan 8.210 nan 0.000 0.438 189 V N 3.786 123.568 119.914 -0.220 0.000 2.289 189 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 189 V C -2.329 173.777 176.094 0.019 0.000 1.026 189 V CA -1.391 60.875 62.300 -0.056 0.000 0.807 189 V CB 0.510 32.363 31.823 0.051 0.000 1.044 189 V HN 0.061 nan 8.190 nan 0.000 0.443 190 P HA 0.255 nan 4.420 nan 0.000 0.284 190 P C 0.768 178.120 177.300 0.086 0.000 1.292 190 P CA -0.317 62.811 63.100 0.046 0.000 0.800 190 P CB 1.246 32.961 31.700 0.024 0.000 1.188 191 H N 1.276 120.350 119.070 0.007 0.000 2.357 191 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 191 H C -1.036 174.302 175.328 0.017 0.000 1.108 191 H CA 2.912 58.968 56.048 0.013 0.000 1.273 191 H CB -1.878 27.888 29.762 0.006 0.000 1.367 191 H HN 0.305 nan 8.280 nan 0.000 0.498 192 P HA -0.106 nan 4.420 nan 0.000 0.219 192 P C 0.388 177.597 177.300 -0.151 0.000 1.146 192 P CA 0.869 63.859 63.100 -0.183 0.000 0.808 192 P CB 0.082 31.723 31.700 -0.099 0.000 0.779 196 N N 0.390 119.038 118.700 -0.087 0.000 2.120 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 196 N C 1.337 176.793 175.510 -0.090 0.000 1.024 196 N CA 1.643 54.621 53.050 -0.121 0.000 0.852 196 N CB -0.363 37.994 38.487 -0.216 0.000 1.003 196 N HN 0.212 nan 8.380 nan 0.000 0.424 197 Y N 1.436 121.732 120.300 -0.007 0.000 2.070 197 Y HA -0.142 4.408 4.550 -0.000 0.000 0.279 197 Y C 2.497 178.519 175.900 0.203 0.000 1.134 197 Y CA 1.476 59.619 58.100 0.071 0.000 1.113 197 Y CB -0.942 37.610 38.460 0.153 0.000 0.981 197 Y HN 0.037 nan 8.280 nan 0.000 0.487 198 A N 0.445 123.483 122.820 0.364 0.000 1.881 198 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 198 A C 1.970 179.687 177.584 0.222 0.000 1.215 198 A CA 2.532 54.739 52.037 0.283 0.000 0.648 198 A CB -1.167 17.928 19.000 0.159 0.000 0.832 198 A HN 0.494 nan 8.150 nan 0.000 0.455 199 D N -0.302 120.167 120.400 0.115 0.000 2.133 199 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 199 D C 2.082 178.412 176.300 0.051 0.000 0.997 199 D CA 1.741 55.778 54.000 0.061 0.000 0.840 199 D CB -0.473 40.329 40.800 0.004 0.000 0.947 199 D HN 0.496 nan 8.370 nan 0.000 0.452 200 A N -0.498 122.323 122.820 0.003 0.000 2.119 200 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 200 A C 1.215 178.750 177.584 -0.080 0.000 1.153 200 A CA 0.335 52.315 52.037 -0.095 0.000 0.692 200 A CB -0.582 18.276 19.000 -0.237 0.000 0.799 200 A HN 0.134 nan 8.150 nan 0.000 0.458 201 F N 0.952 120.950 119.950 0.081 0.000 2.701 201 F HA 0.080 4.607 4.527 -0.000 0.000 0.295 201 F C 1.792 177.646 175.800 0.091 0.000 1.165 201 F CA 0.778 58.847 58.000 0.115 0.000 1.399 201 F CB -0.253 38.834 39.000 0.146 0.000 0.996 201 F HN 0.224 nan 8.300 nan 0.000 0.513 202 T N -3.845 110.826 114.554 0.195 0.000 3.439 202 T HA 0.020 4.370 4.350 -0.000 0.000 0.251 202 T C 1.077 175.843 174.700 0.110 0.000 1.108 202 T CA 0.285 62.467 62.100 0.136 0.000 0.982 202 T CB -0.448 68.469 68.868 0.082 0.000 1.024 202 T HN 0.210 nan 8.240 nan 0.000 0.573 203 N N 0.358 119.141 118.700 0.139 0.000 2.143 203 N HA 0.311 5.051 4.740 -0.000 0.000 0.222 203 N C 0.269 175.828 175.510 0.082 0.000 1.264 203 N CA -0.114 52.989 53.050 0.089 0.000 0.897 203 N CB 1.162 39.686 38.487 0.062 0.000 1.092 203 N HN 0.535 nan 8.380 nan 0.000 0.516 204 A N 0.803 123.713 122.820 0.150 0.000 2.371 204 A HA 0.264 4.584 4.320 -0.000 0.000 0.257 204 A C 1.377 178.990 177.584 0.048 0.000 1.089 204 A CA -0.270 51.822 52.037 0.092 0.000 0.794 204 A CB 0.757 19.869 19.000 0.187 0.000 1.029 204 A HN 0.145 nan 8.150 nan 0.000 0.488 205 R N 0.118 120.621 120.500 0.005 0.000 2.154 205 R HA -0.136 4.203 4.340 -0.000 0.000 0.248 205 R C 0.247 176.589 176.300 0.069 0.000 1.155 205 R CA 1.810 57.926 56.100 0.027 0.000 0.979 205 R CB -0.256 30.056 30.300 0.020 0.000 0.869 205 R HN 0.942 nan 8.270 nan 0.000 0.452 206 S N -1.550 114.211 115.700 0.101 0.000 2.578 206 S HA 0.419 4.889 4.470 -0.000 0.000 0.272 206 S C -1.616 173.050 174.600 0.110 0.000 1.145 206 S CA -1.186 57.084 58.200 0.116 0.000 0.835 206 S CB 1.786 65.077 63.200 0.152 0.000 1.104 206 S HN 0.014 nan 8.310 nan 0.000 0.458 207 L N 1.662 122.935 121.223 0.083 0.000 2.457 207 L HA 0.676 5.016 4.340 -0.000 0.000 0.266 207 L C -0.733 176.152 176.870 0.026 0.000 0.979 207 L CA 0.282 55.133 54.840 0.018 0.000 0.857 207 L CB 1.384 43.455 42.059 0.019 0.000 1.213 207 L HN 0.971 nan 8.230 nan 0.000 0.418 208 T N 2.141 116.694 114.554 -0.001 0.000 2.928 208 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 208 T C -0.415 174.231 174.700 -0.089 0.000 1.008 208 T CA -0.557 61.535 62.100 -0.012 0.000 1.057 208 T CB 1.464 70.343 68.868 0.018 0.000 1.018 208 T HN 0.583 nan 8.240 nan 0.000 0.493 209 S N 0.512 116.184 115.700 -0.046 0.000 2.706 209 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 209 S C -0.334 174.254 174.600 -0.020 0.000 1.163 209 S CA -0.825 57.348 58.200 -0.045 0.000 1.042 209 S CB 0.440 63.637 63.200 -0.006 0.000 1.079 209 S HN 1.003 nan 8.310 nan 0.000 0.474 210 R N 2.407 122.890 120.500 -0.028 0.000 2.474 210 R HA 0.889 5.229 4.340 -0.000 0.000 0.295 210 R C -0.768 175.528 176.300 -0.006 0.000 0.980 210 R CA -0.499 55.599 56.100 -0.004 0.000 0.934 210 R CB 1.066 31.375 30.300 0.015 0.000 1.101 210 R HN 0.711 nan 8.270 nan 0.000 0.469 211 V N 3.805 123.714 119.914 -0.009 0.000 2.459 211 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 211 V C 0.137 176.208 176.094 -0.039 0.000 1.029 211 V CA -0.793 61.492 62.300 -0.026 0.000 0.874 211 V CB 1.685 33.485 31.823 -0.037 0.000 0.985 211 V HN 0.785 nan 8.190 nan 0.000 0.438 212 I N 4.333 124.864 120.570 -0.066 0.000 2.337 212 I HA 0.395 4.564 4.170 -0.000 0.000 0.291 212 I C 0.923 176.929 176.117 -0.184 0.000 1.046 212 I CA -0.221 61.013 61.300 -0.110 0.000 1.324 212 I CB 1.260 39.181 38.000 -0.131 0.000 1.409 212 I HN 0.709 nan 8.210 nan 0.000 0.494 213 A N 4.871 127.601 122.820 -0.150 0.000 2.520 213 A HA 0.419 4.739 4.320 -0.000 0.000 0.245 213 A C 1.378 178.831 177.584 -0.218 0.000 1.072 213 A CA 0.526 52.487 52.037 -0.127 0.000 0.761 213 A CB -0.145 18.825 19.000 -0.049 0.000 1.004 213 A HN 1.197 nan 8.150 nan 0.000 0.499 214 G N 1.002 109.717 108.800 -0.141 0.000 2.205 214 G HA2 0.047 4.007 3.960 -0.000 0.000 0.269 214 G HA3 0.047 4.007 3.960 -0.000 0.000 0.269 214 G C 0.696 175.508 174.900 -0.146 0.000 0.977 214 G CA 0.888 45.933 45.100 -0.093 0.000 0.652 214 G HN 2.139 nan 8.290 nan 0.000 0.539 215 A N 0.038 122.632 122.820 -0.377 0.000 2.346 215 A HA 0.587 4.907 4.320 -0.000 0.000 0.252 215 A C 0.524 178.089 177.584 -0.031 0.000 1.089 215 A CA 0.633 52.506 52.037 -0.274 0.000 0.797 215 A CB 0.348 19.129 19.000 -0.365 0.000 1.047 215 A HN 0.865 nan 8.150 nan 0.000 0.494 216 D N -1.843 118.592 120.400 0.059 0.000 2.449 216 D HA 0.282 4.922 4.640 -0.000 0.000 0.250 216 D C 0.594 176.948 176.300 0.089 0.000 1.050 216 D CA -0.439 53.607 54.000 0.076 0.000 1.024 216 D CB 0.166 41.021 40.800 0.091 0.000 1.218 216 D HN 0.564 nan 8.370 nan 0.000 0.566 217 H N 0.064 119.139 119.070 0.008 0.000 2.390 217 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 217 H C 1.718 177.048 175.328 0.003 0.000 1.106 217 H CA 2.574 58.622 56.048 0.000 0.000 1.297 217 H CB -0.131 29.637 29.762 0.011 0.000 1.375 217 H HN 0.486 nan 8.280 nan 0.000 0.509 218 A N 0.249 123.098 122.820 0.048 0.000 2.235 218 A HA 0.127 4.447 4.320 -0.000 0.000 0.208 218 A C 1.003 178.587 177.584 -0.001 0.000 1.172 218 A CA 0.423 52.456 52.037 -0.006 0.000 0.786 218 A CB -0.500 18.524 19.000 0.040 0.000 0.804 218 A HN 0.520 nan 8.150 nan 0.000 0.479 219 L N 0.092 121.327 121.223 0.020 0.000 3.854 219 L HA -0.289 4.051 4.340 -0.000 0.000 0.460 219 L C 1.736 178.668 176.870 0.104 0.000 1.228 219 L CA 0.224 55.120 54.840 0.092 0.000 0.760 219 L CB -2.443 39.662 42.059 0.077 0.000 1.597 219 L HN 0.662 nan 8.230 nan 0.000 0.852 220 S N -2.792 112.964 115.700 0.092 0.000 2.447 220 S HA 0.027 4.497 4.470 -0.000 0.000 0.233 220 S C 0.847 175.460 174.600 0.021 0.000 1.006 220 S CA 0.466 58.699 58.200 0.055 0.000 0.957 220 S CB 0.012 63.241 63.200 0.049 0.000 0.773 220 S HN 0.282 nan 8.310 nan 0.000 0.507 221 V N 2.813 122.723 119.914 -0.007 0.000 2.583 221 V HA 0.194 4.314 4.120 -0.000 0.000 0.287 221 V C 1.622 177.636 176.094 -0.133 0.000 1.051 221 V CA -0.420 61.783 62.300 -0.162 0.000 1.010 221 V CB 1.300 32.828 31.823 -0.492 0.000 0.988 221 V HN 0.337 nan 8.190 nan 0.000 0.478 222 K N 2.576 122.917 120.400 -0.098 0.000 2.044 222 K HA -0.221 4.098 4.320 -0.000 0.000 0.210 222 K C 1.776 178.354 176.600 -0.036 0.000 1.049 222 K CA 2.087 58.348 56.287 -0.043 0.000 0.927 222 K CB 0.136 32.615 32.500 -0.035 0.000 0.713 222 K HN 0.765 nan 8.250 nan 0.000 0.443 223 E N -0.615 119.525 120.200 -0.100 0.000 2.153 223 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 223 E C 1.704 178.350 176.600 0.076 0.000 0.988 223 E CA 1.437 57.814 56.400 -0.039 0.000 0.811 223 E CB -0.182 29.476 29.700 -0.069 0.000 0.746 223 E HN 0.561 nan 8.360 nan 0.000 0.466 224 H N -1.013 118.085 119.070 0.046 0.000 2.363 224 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 224 H C 1.944 177.327 175.328 0.092 0.000 1.074 224 H CA 0.834 56.917 56.048 0.058 0.000 1.354 224 H CB 0.143 29.929 29.762 0.041 0.000 1.397 224 H HN 0.010 nan 8.280 nan 0.000 0.516 225 Q N 1.321 121.245 119.800 0.206 0.000 2.152 225 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 225 Q C 1.894 178.000 176.000 0.177 0.000 0.985 225 Q CA 1.733 57.646 55.803 0.183 0.000 0.863 225 Q CB 0.031 28.839 28.738 0.117 0.000 0.904 225 Q HN 0.558 nan 8.270 nan 0.000 0.422 226 Q N -0.958 118.917 119.800 0.125 0.000 2.250 226 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 226 Q C 1.904 177.961 176.000 0.095 0.000 0.941 226 Q CA 0.715 56.570 55.803 0.086 0.000 0.872 226 Q CB 0.125 28.895 28.738 0.053 0.000 0.965 226 Q HN 0.461 nan 8.270 nan 0.000 0.480 227 E N 0.182 120.462 120.200 0.133 0.000 2.070 227 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 227 E C 1.693 178.385 176.600 0.152 0.000 1.004 227 E CA 1.309 57.787 56.400 0.129 0.000 0.805 227 E CB -0.133 29.653 29.700 0.145 0.000 0.744 227 E HN 0.333 nan 8.360 nan 0.000 0.451 228 Y N 1.799 122.133 120.300 0.056 0.000 2.163 228 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 228 Y C 2.361 178.295 175.900 0.057 0.000 1.136 228 Y CA 1.834 59.962 58.100 0.046 0.000 1.147 228 Y CB -0.675 37.815 38.460 0.050 0.000 0.987 228 Y HN -0.086 nan 8.280 nan 0.000 0.509 229 T N 0.570 115.035 114.554 -0.149 0.000 2.665 229 T HA -0.254 4.095 4.350 -0.000 0.000 0.268 229 T C 1.922 176.541 174.700 -0.135 0.000 1.035 229 T CA 2.008 63.975 62.100 -0.221 0.000 1.151 229 T CB -0.323 68.499 68.868 -0.077 0.000 0.862 229 T HN 0.150 nan 8.240 nan 0.000 0.438 230 R N 1.243 121.717 120.500 -0.044 0.000 2.081 230 R HA 0.083 4.423 4.340 -0.000 0.000 0.235 230 R C 2.521 178.820 176.300 -0.002 0.000 1.131 230 R CA 1.513 57.606 56.100 -0.011 0.000 0.960 230 R CB -0.938 29.372 30.300 0.017 0.000 0.856 230 R HN 0.385 nan 8.270 nan 0.000 0.436 231 A N 0.404 123.229 122.820 0.008 0.000 1.883 231 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 231 A C 2.010 179.618 177.584 0.040 0.000 1.186 231 A CA 1.640 53.702 52.037 0.041 0.000 0.624 231 A CB -0.774 18.276 19.000 0.083 0.000 0.822 231 A HN 0.348 nan 8.150 nan 0.000 0.444 232 L N -0.339 120.840 121.223 -0.074 0.000 2.027 232 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 232 L C 2.109 179.043 176.870 0.105 0.000 1.074 232 L CA 1.628 56.457 54.840 -0.019 0.000 0.745 232 L CB -0.447 41.454 42.059 -0.263 0.000 0.898 232 L HN 0.330 nan 8.230 nan 0.000 0.433 233 I N -0.205 120.374 120.570 0.014 0.000 2.315 233 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 233 I C 2.097 178.227 176.117 0.021 0.000 1.117 233 I CA 1.036 62.346 61.300 0.017 0.000 1.404 233 I CB -1.364 36.629 38.000 -0.013 0.000 1.071 233 I HN 0.290 nan 8.210 nan 0.000 0.419 234 D N -0.238 120.189 120.400 0.045 0.000 2.104 234 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 234 D C 1.898 178.242 176.300 0.072 0.000 0.994 234 D CA 1.113 55.140 54.000 0.046 0.000 0.830 234 D CB -0.380 40.457 40.800 0.062 0.000 0.959 234 D HN 0.450 nan 8.370 nan 0.000 0.452 235 W N 1.435 122.694 121.300 -0.069 0.000 2.355 235 W HA -0.090 4.570 4.660 0.000 0.000 0.309 235 W C 2.071 178.504 176.519 -0.143 0.000 1.206 235 W CA 1.113 58.410 57.345 -0.079 0.000 1.284 235 W CB -0.538 28.891 29.460 -0.051 0.000 1.145 235 W HN -0.091 nan 8.180 nan 0.000 0.502 236 L N -0.041 121.080 121.223 -0.171 0.000 2.042 236 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 236 L C 2.486 179.083 176.870 -0.456 0.000 1.076 236 L CA 1.959 56.509 54.840 -0.483 0.000 0.749 236 L CB -1.390 40.537 42.059 -0.220 0.000 0.893 236 L HN -0.029 nan 8.230 nan 0.000 0.432 237 T N -0.907 113.499 114.554 -0.247 0.000 2.607 237 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 237 T C 0.982 175.535 174.700 -0.245 0.000 1.049 237 T CA 1.003 62.982 62.100 -0.200 0.000 1.162 237 T CB -0.209 68.594 68.868 -0.108 0.000 0.863 237 T HN 0.360 nan 8.240 nan 0.000 0.424 241 V N 1.854 121.628 119.914 -0.234 0.000 2.231 241 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 241 V C 2.744 178.782 176.094 -0.093 0.000 1.058 241 V CA 3.223 65.442 62.300 -0.134 0.000 1.022 241 V CB -1.216 30.535 31.823 -0.119 0.000 0.640 241 V HN 0.690 nan 8.190 nan 0.000 0.445 242 G N 0.423 109.162 108.800 -0.100 0.000 2.785 242 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 242 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 242 G C 0.954 175.851 174.900 -0.005 0.000 1.093 242 G CA 1.311 46.385 45.100 -0.044 0.000 0.740 242 G HN 0.569 nan 8.290 nan 0.000 0.629 243 R N 0.000 120.501 120.500 0.001 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.125 56.100 0.042 0.000 0.921 243 R CB 0.000 30.376 30.300 0.126 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535