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 1nd4_1_A DATA FIRST_RESID 10 DATA SEQUENCE GSPAAWVERL FGYDWAQQTI GCSDAAVFRL SAQGRPVLFV KTDLSGALNE DATA SEQUENCE LQDEAARLSW LATTGVPCAA VLDVVTEAGR DWLLLGEVPG QDLLSSHLAP DATA SEQUENCE AEKVSIMADA MRRLHTLDPA TCPFDHQAKH RIERARTRME AGLVDQDDLD DATA SEQUENCE EEHQGLAPAE LFARLKARMP DGEDLVVTHG DACLPNIMVE NGRFSGFIDC DATA SEQUENCE GRLGVADRYQ DIALATRDIA EELGGEWADR FLVLYGIAAP DSQRIAFYRL DATA SEQUENCE LDEFF 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.744 174.900 -0.260 0.000 0.946 10 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 11 S N 1.633 117.049 115.700 -0.473 0.000 2.571 11 S HA 0.258 4.728 4.470 0.001 0.000 0.298 11 S C -2.073 172.035 174.600 -0.820 0.000 1.280 11 S CA -0.208 57.462 58.200 -0.884 0.000 1.052 11 S CB 0.504 63.348 63.200 -0.593 0.000 0.799 11 S HN 0.082 nan 8.310 nan 0.000 0.501 12 P HA 0.112 nan 4.420 nan 0.000 0.262 12 P C 0.227 177.264 177.300 -0.438 0.000 1.199 12 P CA 0.200 62.759 63.100 -0.901 0.000 0.763 12 P CB 0.366 31.205 31.700 -1.434 0.000 0.790 13 A N 5.079 127.713 122.820 -0.310 0.000 1.940 13 A HA -0.192 4.128 4.320 0.001 0.000 0.219 13 A C 2.072 179.606 177.584 -0.084 0.000 1.176 13 A CA 1.978 53.923 52.037 -0.153 0.000 0.631 13 A CB -1.413 17.514 19.000 -0.122 0.000 0.814 13 A HN 0.530 nan 8.150 nan 0.000 0.446 14 A N -2.416 120.320 122.820 -0.141 0.000 2.225 14 A HA -0.063 4.257 4.320 0.001 0.000 0.215 14 A C 1.507 179.218 177.584 0.210 0.000 1.164 14 A CA 1.109 53.132 52.037 -0.023 0.000 0.710 14 A CB -0.598 18.351 19.000 -0.086 0.000 0.780 14 A HN 0.749 nan 8.150 nan 0.000 0.473 15 W N -1.537 119.741 121.300 -0.037 0.000 3.127 15 W HA 0.246 4.906 4.660 -0.000 0.000 0.344 15 W C 1.570 178.118 176.519 0.047 0.000 1.151 15 W CA -0.559 56.788 57.345 0.003 0.000 1.765 15 W CB -0.817 28.644 29.460 0.001 0.000 1.085 15 W HN 0.085 nan 8.180 nan 0.000 0.596 16 V N 0.479 120.532 119.914 0.233 0.000 2.380 16 V HA -0.312 3.808 4.120 0.001 0.000 0.251 16 V C 2.187 178.414 176.094 0.222 0.000 1.063 16 V CA 2.461 64.881 62.300 0.200 0.000 1.055 16 V CB -0.549 31.343 31.823 0.114 0.000 0.657 16 V HN 0.197 nan 8.190 nan 0.000 0.455 17 E N 0.833 121.129 120.200 0.159 0.000 2.028 17 E HA -0.228 4.122 4.350 0.001 0.000 0.190 17 E C 2.492 179.191 176.600 0.166 0.000 0.984 17 E CA 1.190 57.659 56.400 0.116 0.000 0.800 17 E CB -0.132 29.597 29.700 0.049 0.000 0.758 17 E HN 0.696 nan 8.360 nan 0.000 0.448 18 R N 0.458 121.042 120.500 0.139 0.000 2.148 18 R HA -0.074 4.267 4.340 0.001 0.000 0.227 18 R C 1.800 178.183 176.300 0.139 0.000 1.103 18 R CA 1.113 57.272 56.100 0.098 0.000 0.983 18 R CB -0.375 29.922 30.300 -0.005 0.000 0.874 18 R HN 0.247 nan 8.270 nan 0.000 0.451 19 L N 0.742 122.078 121.223 0.188 0.000 2.628 19 L HA 0.266 4.607 4.340 0.001 0.000 0.229 19 L C 0.196 177.317 176.870 0.419 0.000 1.137 19 L CA -0.757 54.224 54.840 0.235 0.000 0.909 19 L CB -0.088 42.088 42.059 0.195 0.000 1.137 19 L HN 0.027 nan 8.230 nan 0.000 0.470 20 F N 1.626 121.706 119.950 0.216 0.000 2.608 20 F HA 0.320 4.848 4.527 0.000 0.000 0.380 20 F C 1.407 177.288 175.800 0.135 0.000 1.083 20 F CA 1.053 59.147 58.000 0.156 0.000 1.266 20 F CB 0.603 39.658 39.000 0.091 0.000 1.076 20 F HN 0.199 nan 8.300 nan 0.000 0.574 21 G N 3.614 112.088 108.800 -0.543 0.000 2.176 21 G HA2 -0.328 3.633 3.960 0.001 0.000 0.253 21 G HA3 -0.328 3.633 3.960 0.001 0.000 0.253 21 G C -0.218 174.535 174.900 -0.246 0.000 0.979 21 G CA 0.011 44.834 45.100 -0.461 0.000 0.641 21 G HN 0.692 nan 8.290 nan 0.000 0.530 22 Y N 1.826 122.088 120.300 -0.064 0.000 2.299 22 Y HA 0.486 5.037 4.550 0.001 0.000 0.326 22 Y C 0.473 176.428 175.900 0.092 0.000 1.164 22 Y CA -0.471 57.615 58.100 -0.024 0.000 1.234 22 Y CB 0.952 39.361 38.460 -0.085 0.000 1.219 22 Y HN 0.048 nan 8.280 nan 0.000 0.497 23 D N 2.656 123.182 120.400 0.210 0.000 2.225 23 D HA 0.081 4.721 4.640 0.001 0.000 0.248 23 D C -1.105 175.368 176.300 0.288 0.000 1.096 23 D CA -0.164 53.971 54.000 0.223 0.000 0.863 23 D CB 0.848 41.707 40.800 0.098 0.000 1.156 23 D HN 0.387 nan 8.370 nan 0.000 0.450 24 W N 1.149 122.468 121.300 0.032 0.000 2.469 24 W HA 0.566 5.226 4.660 0.001 0.000 0.320 24 W C -0.087 176.507 176.519 0.125 0.000 1.086 24 W CA -0.848 56.527 57.345 0.050 0.000 1.211 24 W CB 1.312 30.741 29.460 -0.052 0.000 1.298 24 W HN 0.272 nan 8.180 nan 0.000 0.525 25 A N 3.046 126.103 122.820 0.395 0.000 2.411 25 A HA 0.405 4.726 4.320 0.001 0.000 0.285 25 A C -0.795 176.990 177.584 0.335 0.000 1.129 25 A CA -0.809 51.411 52.037 0.304 0.000 0.736 25 A CB 1.035 20.123 19.000 0.147 0.000 1.186 25 A HN 0.618 nan 8.150 nan 0.000 0.445 26 Q N 1.540 121.538 119.800 0.329 0.000 2.289 26 Q HA 0.113 4.453 4.340 0.001 0.000 0.273 26 Q C 0.118 176.102 176.000 -0.027 0.000 1.029 26 Q CA 0.018 55.814 55.803 -0.011 0.000 0.896 26 Q CB 0.624 29.313 28.738 -0.082 0.000 1.182 26 Q HN 0.732 nan 8.270 nan 0.000 0.385 27 Q N 1.817 121.571 119.800 -0.076 0.000 2.384 27 Q HA 0.064 4.404 4.340 0.001 0.000 0.207 27 Q C 0.562 176.542 176.000 -0.033 0.000 0.904 27 Q CA 0.641 56.441 55.803 -0.005 0.000 0.933 27 Q CB 0.749 29.527 28.738 0.067 0.000 1.077 27 Q HN 0.775 nan 8.270 nan 0.000 0.522 28 T N -1.791 112.705 114.554 -0.097 0.000 2.893 28 T HA 0.495 4.846 4.350 0.001 0.000 0.279 28 T C 0.260 174.922 174.700 -0.064 0.000 0.991 28 T CA -0.860 61.194 62.100 -0.077 0.000 0.950 28 T CB 1.141 69.947 68.868 -0.104 0.000 1.223 28 T HN -0.029 nan 8.240 nan 0.000 0.585 29 I N 1.516 122.060 120.570 -0.044 0.000 2.436 29 I HA 0.449 4.619 4.170 0.001 0.000 0.289 29 I C 1.117 177.215 176.117 -0.031 0.000 1.083 29 I CA -0.536 60.748 61.300 -0.027 0.000 1.372 29 I CB 0.104 38.095 38.000 -0.016 0.000 1.408 29 I HN 0.851 nan 8.210 nan 0.000 0.516 30 G N 5.698 114.489 108.800 -0.016 0.000 3.263 30 G HA2 0.128 4.088 3.960 0.001 0.000 0.246 30 G HA3 0.128 4.088 3.960 0.001 0.000 0.246 30 G C 0.537 175.443 174.900 0.010 0.000 0.982 30 G CA -0.007 45.093 45.100 0.000 0.000 1.897 30 G HN 0.822 nan 8.290 nan 0.000 0.624 31 C N -0.969 118.331 119.300 -0.000 0.000 3.913 31 C HA 0.304 4.765 4.460 0.001 0.000 0.535 31 C C 1.382 176.371 174.990 -0.001 0.000 1.470 31 C CA -0.050 58.970 59.018 0.003 0.000 2.358 31 C CB -0.120 27.620 27.740 0.001 0.000 3.527 31 C HN 0.412 nan 8.230 nan 0.000 0.611 32 S N 1.372 117.065 115.700 -0.011 0.000 2.610 32 S HA 0.121 4.591 4.470 0.001 0.000 0.273 32 S C 0.571 175.161 174.600 -0.016 0.000 1.274 32 S CA -0.080 58.111 58.200 -0.015 0.000 1.023 32 S CB 1.217 64.404 63.200 -0.022 0.000 0.962 32 S HN 0.532 nan 8.310 nan 0.000 0.523 33 D N 1.435 121.824 120.400 -0.018 0.000 2.218 33 D HA -0.021 4.620 4.640 0.001 0.000 0.204 33 D C 0.537 176.812 176.300 -0.041 0.000 0.976 33 D CA 0.870 54.857 54.000 -0.022 0.000 0.853 33 D CB 0.074 40.859 40.800 -0.024 0.000 0.939 33 D HN 0.603 nan 8.370 nan 0.000 0.481 34 A N -0.475 122.318 122.820 -0.045 0.000 2.310 34 A HA 0.739 5.060 4.320 0.001 0.000 0.299 34 A C -0.362 177.178 177.584 -0.073 0.000 1.147 34 A CA 0.005 52.006 52.037 -0.059 0.000 0.818 34 A CB 1.229 20.202 19.000 -0.044 0.000 1.096 34 A HN 0.272 nan 8.150 nan 0.000 0.495 35 A N 1.163 123.928 122.820 -0.093 0.000 2.587 35 A HA 0.711 5.031 4.320 0.001 0.000 0.293 35 A C -1.343 176.116 177.584 -0.208 0.000 1.087 35 A CA -0.442 51.474 52.037 -0.202 0.000 0.692 35 A CB 1.444 20.275 19.000 -0.281 0.000 1.291 35 A HN 1.298 nan 8.150 nan 0.000 0.407 36 V N 1.141 120.846 119.914 -0.348 0.000 2.531 36 V HA 0.628 4.748 4.120 0.001 0.000 0.301 36 V C -1.395 174.527 176.094 -0.287 0.000 1.034 36 V CA -0.243 61.971 62.300 -0.143 0.000 0.865 36 V CB 1.166 32.984 31.823 -0.008 0.000 0.995 36 V HN 0.698 nan 8.190 nan 0.000 0.424 37 F N 2.978 123.034 119.950 0.176 0.000 2.532 37 F HA 0.673 5.201 4.527 0.000 0.000 0.321 37 F C 0.243 175.988 175.800 -0.092 0.000 1.089 37 F CA -0.752 57.316 58.000 0.113 0.000 0.926 37 F CB 1.885 41.024 39.000 0.231 0.000 1.168 37 F HN 0.315 nan 8.300 nan 0.000 0.459 38 R N 3.768 124.250 120.500 -0.030 0.000 2.295 38 R HA 0.617 4.958 4.340 0.001 0.000 0.324 38 R C -1.655 174.423 176.300 -0.371 0.000 0.968 38 R CA -0.421 55.362 56.100 -0.527 0.000 0.837 38 R CB 0.616 30.666 30.300 -0.416 0.000 1.133 38 R HN 0.730 nan 8.270 nan 0.000 0.450 39 L N 3.972 124.868 121.223 -0.544 0.000 2.295 39 L HA 0.527 4.867 4.340 0.001 0.000 0.285 39 L C -0.210 176.583 176.870 -0.129 0.000 1.035 39 L CA -0.755 53.842 54.840 -0.405 0.000 0.806 39 L CB 1.630 43.220 42.059 -0.781 0.000 1.214 39 L HN 0.777 nan 8.230 nan 0.000 0.426 40 S N 1.668 117.428 115.700 0.101 0.000 2.588 40 S HA 0.959 5.430 4.470 0.001 0.000 0.275 40 S C -0.897 173.706 174.600 0.004 0.000 1.130 40 S CA -0.690 57.575 58.200 0.109 0.000 0.855 40 S CB 2.709 65.902 63.200 -0.011 0.000 1.116 40 S HN 0.900 nan 8.310 nan 0.000 0.472 41 A N 0.960 123.682 122.820 -0.163 0.000 2.577 41 A HA 0.682 5.003 4.320 0.001 0.000 0.297 41 A C -0.963 176.500 177.584 -0.203 0.000 1.060 41 A CA -0.714 51.141 52.037 -0.303 0.000 0.697 41 A CB 1.418 19.993 19.000 -0.708 0.000 1.281 41 A HN 0.910 nan 8.150 nan 0.000 0.402 42 Q N 0.913 120.624 119.800 -0.149 0.000 2.269 42 Q HA 0.392 4.732 4.340 0.001 0.000 0.300 42 Q C 1.278 177.220 176.000 -0.097 0.000 1.070 42 Q CA 2.310 58.054 55.803 -0.100 0.000 0.957 42 Q CB 0.089 28.779 28.738 -0.079 0.000 1.131 42 Q HN 2.427 nan 8.270 nan 0.000 0.377 43 G N 3.812 112.572 108.800 -0.067 0.000 2.168 43 G HA2 -0.315 3.645 3.960 0.001 0.000 0.257 43 G HA3 -0.315 3.645 3.960 0.001 0.000 0.257 43 G C -0.143 174.725 174.900 -0.054 0.000 0.997 43 G CA 0.613 45.682 45.100 -0.052 0.000 0.708 43 G HN 0.606 nan 8.290 nan 0.000 0.520 44 R N -0.441 120.016 120.500 -0.071 0.000 2.888 44 R HA 0.550 4.890 4.340 0.001 0.000 0.266 44 R C -2.629 173.686 176.300 0.025 0.000 1.020 44 R CA -2.074 53.996 56.100 -0.049 0.000 0.963 44 R CB 1.008 31.209 30.300 -0.165 0.000 1.197 44 R HN 0.025 nan 8.270 nan 0.000 0.481 45 P HA 0.010 nan 4.420 nan 0.000 0.267 45 P C -0.714 176.670 177.300 0.140 0.000 1.200 45 P CA -0.218 62.936 63.100 0.090 0.000 0.772 45 P CB 0.497 32.239 31.700 0.070 0.000 0.855 46 V N 4.067 124.017 119.914 0.060 0.000 2.583 46 V HA 0.241 4.361 4.120 0.001 0.000 0.287 46 V C 0.512 176.557 176.094 -0.081 0.000 1.051 46 V CA 0.038 62.338 62.300 -0.001 0.000 1.010 46 V CB 0.378 32.200 31.823 -0.003 0.000 0.988 46 V HN 0.342 nan 8.190 nan 0.000 0.478 47 L N 4.084 125.133 121.223 -0.290 0.000 2.309 47 L HA 0.699 5.039 4.340 0.001 0.000 0.261 47 L C -1.201 175.380 176.870 -0.481 0.000 1.021 47 L CA -0.548 54.094 54.840 -0.329 0.000 0.823 47 L CB 2.208 43.918 42.059 -0.581 0.000 1.366 47 L HN 0.412 nan 8.230 nan 0.000 0.423 48 F N 0.132 119.949 119.950 -0.222 0.000 2.565 48 F HA 0.632 5.160 4.527 0.001 0.000 0.313 48 F C -0.412 175.319 175.800 -0.115 0.000 1.091 48 F CA -0.746 57.173 58.000 -0.134 0.000 0.915 48 F CB 2.320 41.285 39.000 -0.058 0.000 1.208 48 F HN -0.103 nan 8.300 nan 0.000 0.453 49 V N 3.247 123.255 119.914 0.157 0.000 2.531 49 V HA 0.449 4.570 4.120 0.001 0.000 0.301 49 V C -0.668 175.673 176.094 0.413 0.000 1.034 49 V CA -1.076 61.388 62.300 0.274 0.000 0.865 49 V CB 1.991 33.963 31.823 0.249 0.000 0.995 49 V HN 0.615 nan 8.190 nan 0.000 0.424 50 K N 2.271 122.877 120.400 0.342 0.000 2.270 50 K HA 0.779 5.099 4.320 0.001 0.000 0.255 50 K C -0.633 176.059 176.600 0.153 0.000 0.936 50 K CA -0.467 55.953 56.287 0.221 0.000 0.809 50 K CB 2.269 34.853 32.500 0.140 0.000 1.131 50 K HN 0.730 nan 8.250 nan 0.000 0.427 51 T N 0.897 115.448 114.554 -0.005 0.000 2.868 51 T HA 0.443 4.794 4.350 0.001 0.000 0.306 51 T C -2.090 172.460 174.700 -0.250 0.000 1.224 51 T CA -0.512 61.401 62.100 -0.312 0.000 1.012 51 T CB 1.705 70.031 68.868 -0.903 0.000 1.221 51 T HN 0.676 nan 8.240 nan 0.000 0.499 52 D N 1.055 121.277 120.400 -0.297 0.000 2.728 52 D HA 0.277 4.918 4.640 0.001 0.000 0.249 52 D C -0.946 175.261 176.300 -0.155 0.000 1.225 52 D CA -0.566 53.332 54.000 -0.171 0.000 0.748 52 D CB 1.000 41.745 40.800 -0.092 0.000 1.326 52 D HN 0.644 nan 8.370 nan 0.000 0.426 53 L N 1.592 122.759 121.223 -0.094 0.000 2.514 53 L HA 0.179 4.520 4.340 0.001 0.000 0.280 53 L C 0.826 177.671 176.870 -0.041 0.000 1.223 53 L CA 0.129 54.934 54.840 -0.057 0.000 0.864 53 L CB 0.415 42.455 42.059 -0.032 0.000 1.118 53 L HN 0.330 nan 8.230 nan 0.000 0.494 54 S N 1.173 116.860 115.700 -0.022 0.000 2.559 54 S HA 0.414 4.884 4.470 0.001 0.000 0.282 54 S C 0.372 174.969 174.600 -0.004 0.000 1.336 54 S CA 0.246 58.443 58.200 -0.005 0.000 1.037 54 S CB 0.821 64.028 63.200 0.012 0.000 0.853 54 S HN 0.932 nan 8.310 nan 0.000 0.523 55 G N -0.410 108.391 108.800 0.003 0.000 2.351 55 G HA2 0.445 4.405 3.960 0.001 0.000 0.296 55 G HA3 0.445 4.405 3.960 0.001 0.000 0.296 55 G C 0.052 174.957 174.900 0.009 0.000 1.685 55 G CA -0.228 44.874 45.100 0.003 0.000 0.936 55 G HN 0.822 nan 8.290 nan 0.000 0.714 56 A N 0.722 123.549 122.820 0.011 0.000 2.225 56 A HA 0.253 4.573 4.320 0.001 0.000 0.215 56 A C 1.858 179.454 177.584 0.021 0.000 1.164 56 A CA 1.423 53.471 52.037 0.018 0.000 0.710 56 A CB -0.253 18.757 19.000 0.016 0.000 0.780 56 A HN 0.785 nan 8.150 nan 0.000 0.473 57 L N -0.569 120.661 121.223 0.012 0.000 2.693 57 L HA 0.051 4.392 4.340 0.001 0.000 0.235 57 L C 1.542 178.423 176.870 0.020 0.000 1.127 57 L CA 0.406 55.255 54.840 0.014 0.000 0.914 57 L CB -0.199 41.857 42.059 -0.006 0.000 1.193 57 L HN 0.496 nan 8.230 nan 0.000 0.502 58 N N 0.010 118.718 118.700 0.014 0.000 2.521 58 N HA -0.162 4.578 4.740 0.001 0.000 0.188 58 N C 0.437 175.961 175.510 0.023 0.000 1.146 58 N CA 0.261 53.317 53.050 0.010 0.000 0.893 58 N CB -0.251 38.232 38.487 -0.007 0.000 0.975 58 N HN 0.269 nan 8.380 nan 0.000 0.451 59 E N -1.235 118.986 120.200 0.035 0.000 3.253 59 E HA -0.248 4.103 4.350 0.001 0.000 0.284 59 E C 0.497 177.113 176.600 0.026 0.000 0.958 59 E CA 0.738 57.160 56.400 0.037 0.000 0.917 59 E CB -1.667 28.063 29.700 0.050 0.000 1.466 59 E HN 0.473 nan 8.360 nan 0.000 0.455 60 L N 0.178 121.419 121.223 0.030 0.000 2.068 60 L HA -0.159 4.181 4.340 0.001 0.000 0.204 60 L C 2.639 179.540 176.870 0.052 0.000 1.076 60 L CA 1.203 56.068 54.840 0.042 0.000 0.753 60 L CB -0.424 41.662 42.059 0.045 0.000 0.910 60 L HN 0.175 nan 8.230 nan 0.000 0.439 61 Q N 0.015 119.847 119.800 0.053 0.000 2.124 61 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 61 Q C 1.726 177.753 176.000 0.045 0.000 0.977 61 Q CA 1.292 57.133 55.803 0.063 0.000 0.850 61 Q CB -0.328 28.449 28.738 0.065 0.000 0.901 61 Q HN 0.513 nan 8.270 nan 0.000 0.429 62 D N 0.931 121.344 120.400 0.022 0.000 2.097 62 D HA -0.178 4.463 4.640 0.001 0.000 0.195 62 D C 1.810 178.050 176.300 -0.100 0.000 0.989 62 D CA 1.147 55.130 54.000 -0.028 0.000 0.827 62 D CB -0.105 40.686 40.800 -0.016 0.000 0.966 62 D HN 0.414 nan 8.370 nan 0.000 0.456 63 E N 0.503 120.669 120.200 -0.056 0.000 2.072 63 E HA -0.144 4.207 4.350 0.001 0.000 0.191 63 E C 2.005 178.588 176.600 -0.028 0.000 0.985 63 E CA 1.016 57.377 56.400 -0.066 0.000 0.801 63 E CB 0.007 29.692 29.700 -0.025 0.000 0.750 63 E HN 0.154 nan 8.360 nan 0.000 0.452 64 A N 1.408 124.242 122.820 0.023 0.000 1.865 64 A HA -0.194 4.126 4.320 0.001 0.000 0.217 64 A C 2.463 180.092 177.584 0.075 0.000 1.191 64 A CA 2.226 54.300 52.037 0.062 0.000 0.623 64 A CB -1.085 17.970 19.000 0.093 0.000 0.826 64 A HN 0.443 nan 8.150 nan 0.000 0.444 65 A N -0.521 122.344 122.820 0.075 0.000 1.902 65 A HA -0.176 4.144 4.320 0.001 0.000 0.217 65 A C 2.255 179.936 177.584 0.162 0.000 1.181 65 A CA 1.760 53.897 52.037 0.166 0.000 0.623 65 A CB -0.452 18.686 19.000 0.231 0.000 0.818 65 A HN 0.558 nan 8.150 nan 0.000 0.443 66 R N -0.603 119.790 120.500 -0.179 0.000 2.075 66 R HA 0.030 4.371 4.340 0.001 0.000 0.232 66 R C 2.098 178.447 176.300 0.080 0.000 1.126 66 R CA 1.354 57.279 56.100 -0.292 0.000 0.963 66 R CB -0.476 29.483 30.300 -0.568 0.000 0.858 66 R HN 0.503 nan 8.270 nan 0.000 0.435 67 L N 0.037 121.286 121.223 0.043 0.000 2.046 67 L HA -0.200 4.140 4.340 0.001 0.000 0.208 67 L C 2.318 179.256 176.870 0.113 0.000 1.077 67 L CA 1.249 56.135 54.840 0.076 0.000 0.747 67 L CB -0.395 41.692 42.059 0.047 0.000 0.896 67 L HN 0.188 nan 8.230 nan 0.000 0.432 68 S N -1.096 114.688 115.700 0.140 0.000 2.383 68 S HA -0.243 4.228 4.470 0.001 0.000 0.229 68 S C 1.490 176.199 174.600 0.181 0.000 1.030 68 S CA 1.561 59.847 58.200 0.143 0.000 1.002 68 S CB -0.402 62.893 63.200 0.158 0.000 0.829 68 S HN 0.568 nan 8.310 nan 0.000 0.467 69 W N 1.968 123.353 121.300 0.142 0.000 2.407 69 W HA 0.017 4.678 4.660 0.001 0.000 0.305 69 W C 1.819 178.413 176.519 0.126 0.000 1.196 69 W CA 0.583 58.028 57.345 0.167 0.000 1.311 69 W CB -0.655 29.005 29.460 0.333 0.000 1.135 69 W HN 0.222 nan 8.180 nan 0.000 0.514 70 L N 1.863 123.129 121.223 0.071 0.000 2.127 70 L HA -0.098 4.243 4.340 0.001 0.000 0.211 70 L C 2.381 179.107 176.870 -0.241 0.000 1.089 70 L CA 2.578 57.295 54.840 -0.204 0.000 0.757 70 L CB -1.350 40.780 42.059 0.118 0.000 0.899 70 L HN 0.112 nan 8.230 nan 0.000 0.434 71 A N -1.271 121.477 122.820 -0.119 0.000 1.972 71 A HA -0.226 4.094 4.320 0.001 0.000 0.219 71 A C 2.305 179.798 177.584 -0.152 0.000 1.169 71 A CA 2.096 54.079 52.037 -0.091 0.000 0.635 71 A CB -1.278 17.702 19.000 -0.033 0.000 0.810 71 A HN 0.623 nan 8.150 nan 0.000 0.446 72 T N -2.653 111.754 114.554 -0.246 0.000 3.072 72 T HA -0.082 4.269 4.350 0.001 0.000 0.266 72 T C 1.548 176.078 174.700 -0.284 0.000 1.127 72 T CA 1.814 63.770 62.100 -0.240 0.000 1.107 72 T CB -0.842 67.877 68.868 -0.248 0.000 0.910 72 T HN 0.608 nan 8.240 nan 0.000 0.513 73 T N -2.638 111.682 114.554 -0.389 0.000 3.065 73 T HA 0.462 4.812 4.350 0.001 0.000 0.252 73 T C 1.955 176.574 174.700 -0.135 0.000 1.099 73 T CA 0.699 62.616 62.100 -0.305 0.000 1.063 73 T CB -0.348 68.261 68.868 -0.432 0.000 0.948 73 T HN 0.874 nan 8.240 nan 0.000 0.506 74 G N 0.576 109.314 108.800 -0.105 0.000 2.194 74 G HA2 -0.213 3.747 3.960 0.001 0.000 0.236 74 G HA3 -0.213 3.747 3.960 0.001 0.000 0.236 74 G C 0.043 174.945 174.900 0.003 0.000 0.987 74 G CA -0.123 44.953 45.100 -0.041 0.000 0.635 74 G HN 0.682 nan 8.290 nan 0.000 0.520 75 V N 4.153 124.082 119.914 0.025 0.000 2.455 75 V HA 0.399 4.519 4.120 0.001 0.000 0.273 75 V C -1.031 175.129 176.094 0.110 0.000 1.045 75 V CA -1.063 61.317 62.300 0.134 0.000 0.976 75 V CB 1.169 33.140 31.823 0.247 0.000 0.993 75 V HN 0.302 nan 8.190 nan 0.000 0.475 76 P HA 0.228 nan 4.420 nan 0.000 0.268 76 P C -0.479 176.823 177.300 0.003 0.000 1.204 76 P CA 0.111 63.184 63.100 -0.044 0.000 0.768 76 P CB 0.699 32.279 31.700 -0.200 0.000 0.842 77 C N -0.093 119.209 119.300 0.002 0.000 3.253 77 C HA 0.796 5.256 4.460 0.001 0.000 0.362 77 C C -0.124 174.863 174.990 -0.004 0.000 1.487 77 C CA -1.050 57.996 59.018 0.046 0.000 1.179 77 C CB 1.059 28.881 27.740 0.137 0.000 1.660 77 C HN 0.664 nan 8.230 nan 0.000 0.438 78 A N 0.665 123.483 122.820 -0.003 0.000 2.440 78 A HA 0.636 4.956 4.320 0.001 0.000 0.251 78 A C 0.579 178.161 177.584 -0.003 0.000 1.089 78 A CA 0.609 52.632 52.037 -0.023 0.000 0.779 78 A CB -0.289 18.685 19.000 -0.044 0.000 1.022 78 A HN 2.393 nan 8.150 nan 0.000 0.492 79 A N 2.375 125.190 122.820 -0.007 0.000 2.401 79 A HA 0.496 4.816 4.320 0.001 0.000 0.259 79 A C 0.114 177.700 177.584 0.004 0.000 1.103 79 A CA -0.308 51.728 52.037 -0.002 0.000 0.789 79 A CB 0.013 19.007 19.000 -0.011 0.000 1.035 79 A HN 1.086 nan 8.150 nan 0.000 0.491 80 V N 5.166 125.092 119.914 0.019 0.000 2.389 80 V HA 0.070 4.190 4.120 0.001 0.000 0.264 80 V C 1.129 177.233 176.094 0.018 0.000 1.049 80 V CA 0.142 62.462 62.300 0.032 0.000 0.932 80 V CB 0.217 32.076 31.823 0.060 0.000 1.011 80 V HN 0.881 nan 8.190 nan 0.000 0.475 81 L N 2.336 123.550 121.223 -0.015 0.000 2.202 81 L HA 0.345 4.686 4.340 0.001 0.000 0.205 81 L C 0.588 177.452 176.870 -0.010 0.000 1.083 81 L CA 0.832 55.640 54.840 -0.053 0.000 0.790 81 L CB 0.135 42.101 42.059 -0.155 0.000 0.942 81 L HN 0.691 nan 8.230 nan 0.000 0.452 82 D N -2.234 118.199 120.400 0.054 0.000 2.783 82 D HA 0.376 5.016 4.640 0.001 0.000 0.253 82 D C -1.600 174.932 176.300 0.387 0.000 1.206 82 D CA -0.205 53.926 54.000 0.218 0.000 0.740 82 D CB 1.992 42.970 40.800 0.296 0.000 1.313 82 D HN -0.286 nan 8.370 nan 0.000 0.427 83 V N 1.347 121.488 119.914 0.379 0.000 2.686 83 V HA 0.822 4.942 4.120 0.001 0.000 0.306 83 V C -0.759 175.495 176.094 0.266 0.000 1.065 83 V CA -0.786 61.723 62.300 0.349 0.000 0.894 83 V CB 1.699 33.653 31.823 0.218 0.000 1.004 83 V HN 0.501 nan 8.190 nan 0.000 0.424 84 V N 3.323 123.358 119.914 0.202 0.000 3.087 84 V HA 0.713 4.834 4.120 0.001 0.000 0.306 84 V C -0.659 175.498 176.094 0.104 0.000 1.187 84 V CA -0.009 62.323 62.300 0.053 0.000 0.999 84 V CB 3.049 34.752 31.823 -0.199 0.000 1.049 84 V HN 0.944 nan 8.190 nan 0.000 0.431 85 T N 5.077 119.674 114.554 0.072 0.000 2.842 85 T HA 0.425 4.776 4.350 0.001 0.000 0.308 85 T C -0.798 173.944 174.700 0.070 0.000 1.041 85 T CA -0.115 62.050 62.100 0.107 0.000 0.964 85 T CB 0.610 69.521 68.868 0.072 0.000 0.972 85 T HN 0.746 nan 8.240 nan 0.000 0.460 86 E N 2.406 122.679 120.200 0.122 0.000 2.185 86 E HA 0.531 4.882 4.350 0.001 0.000 0.261 86 E C -0.058 176.599 176.600 0.096 0.000 0.879 86 E CA -0.705 55.719 56.400 0.039 0.000 0.756 86 E CB 0.863 30.496 29.700 -0.111 0.000 1.152 86 E HN 0.804 nan 8.360 nan 0.000 0.416 87 A N 3.574 126.424 122.820 0.050 0.000 2.578 87 A HA -0.116 4.205 4.320 0.001 0.000 0.298 87 A C 0.966 178.590 177.584 0.067 0.000 1.472 87 A CA 1.022 53.090 52.037 0.051 0.000 0.734 87 A CB -2.351 16.676 19.000 0.045 0.000 1.091 87 A HN 1.645 nan 8.150 nan 0.000 0.426 88 G N -1.193 107.641 108.800 0.056 0.000 2.314 88 G HA2 -0.045 3.916 3.960 0.001 0.000 0.292 88 G HA3 -0.045 3.916 3.960 0.001 0.000 0.292 88 G C -0.069 174.861 174.900 0.050 0.000 1.059 88 G CA 1.298 46.425 45.100 0.045 0.000 0.982 88 G HN 2.218 nan 8.290 nan 0.000 0.505 89 R N -0.307 120.239 120.500 0.077 0.000 2.633 89 R HA 0.344 4.684 4.340 0.001 0.000 0.256 89 R C -1.696 174.631 176.300 0.044 0.000 1.131 89 R CA -0.810 55.309 56.100 0.032 0.000 0.994 89 R CB 1.062 31.416 30.300 0.090 0.000 1.261 89 R HN 0.088 nan 8.270 nan 0.000 0.446 90 D N 2.760 123.099 120.400 -0.101 0.000 2.175 90 D HA 0.324 4.964 4.640 0.001 0.000 0.248 90 D C -0.847 175.316 176.300 -0.229 0.000 1.047 90 D CA 0.343 54.326 54.000 -0.029 0.000 0.883 90 D CB 0.857 41.657 40.800 -0.000 0.000 1.180 90 D HN 0.272 nan 8.370 nan 0.000 0.438 91 W N 1.326 122.645 121.300 0.032 0.000 2.883 91 W HA 0.464 5.125 4.660 0.000 0.000 0.335 91 W C -0.849 175.855 176.519 0.308 0.000 1.083 91 W CA -0.930 56.484 57.345 0.114 0.000 1.233 91 W CB 1.202 30.553 29.460 -0.181 0.000 1.412 91 W HN 0.072 nan 8.180 nan 0.000 0.490 92 L N 4.579 126.159 121.223 0.594 0.000 2.349 92 L HA 0.605 4.945 4.340 0.001 0.000 0.278 92 L C -1.508 175.618 176.870 0.426 0.000 0.996 92 L CA -0.962 54.163 54.840 0.475 0.000 0.825 92 L CB 1.156 43.365 42.059 0.251 0.000 1.243 92 L HN 0.475 nan 8.230 nan 0.000 0.412 93 L N 6.391 127.750 121.223 0.225 0.000 2.287 93 L HA 0.576 4.917 4.340 0.001 0.000 0.287 93 L C -1.262 175.556 176.870 -0.085 0.000 1.022 93 L CA -0.479 54.248 54.840 -0.188 0.000 0.814 93 L CB 1.216 42.791 42.059 -0.807 0.000 1.217 93 L HN 0.664 nan 8.230 nan 0.000 0.420 94 L N 3.505 124.703 121.223 -0.042 0.000 2.354 94 L HA 0.644 4.985 4.340 0.001 0.000 0.264 94 L C 0.595 177.472 176.870 0.011 0.000 1.008 94 L CA -0.734 54.107 54.840 0.002 0.000 0.819 94 L CB 1.935 44.019 42.059 0.042 0.000 1.339 94 L HN 0.548 nan 8.230 nan 0.000 0.420 95 G N -0.021 108.780 108.800 0.002 0.000 2.588 95 G HA2 0.244 4.205 3.960 0.001 0.000 0.281 95 G HA3 0.244 4.205 3.960 0.001 0.000 0.281 95 G C -0.788 174.162 174.900 0.084 0.000 1.236 95 G CA -0.307 44.803 45.100 0.017 0.000 0.969 95 G HN 0.654 nan 8.290 nan 0.000 0.504 96 E N -1.125 119.135 120.200 0.100 0.000 2.301 96 E HA 0.358 4.709 4.350 0.001 0.000 0.275 96 E C -0.805 175.798 176.600 0.005 0.000 1.030 96 E CA -0.520 55.960 56.400 0.134 0.000 0.852 96 E CB 1.357 31.159 29.700 0.170 0.000 1.060 96 E HN 0.067 nan 8.360 nan 0.000 0.401 97 V N 6.294 126.173 119.914 -0.059 0.000 2.350 97 V HA 0.242 4.363 4.120 0.001 0.000 0.276 97 V C -2.137 173.902 176.094 -0.091 0.000 1.028 97 V CA -1.814 60.423 62.300 -0.106 0.000 0.860 97 V CB 0.944 32.672 31.823 -0.157 0.000 0.990 97 V HN 0.743 nan 8.190 nan 0.000 0.453 98 P HA 0.308 nan 4.420 nan 0.000 0.266 98 P C 0.651 177.896 177.300 -0.092 0.000 1.186 98 P CA 1.530 64.584 63.100 -0.076 0.000 0.767 98 P CB 0.366 32.013 31.700 -0.089 0.000 0.820 99 G N 1.660 110.423 108.800 -0.061 0.000 2.508 99 G HA2 -0.130 3.831 3.960 0.001 0.000 0.220 99 G HA3 -0.130 3.831 3.960 0.001 0.000 0.220 99 G C -1.316 173.555 174.900 -0.047 0.000 1.287 99 G CA -0.665 44.398 45.100 -0.063 0.000 0.916 99 G HN 0.575 nan 8.290 nan 0.000 0.574 100 Q N 0.498 120.266 119.800 -0.053 0.000 2.433 100 Q HA 0.452 4.792 4.340 0.001 0.000 0.279 100 Q C -0.558 175.417 176.000 -0.042 0.000 1.105 100 Q CA -0.696 55.084 55.803 -0.039 0.000 0.815 100 Q CB 2.034 30.745 28.738 -0.043 0.000 1.403 100 Q HN 0.834 nan 8.270 nan 0.000 0.435 101 D N 1.018 121.401 120.400 -0.030 0.000 2.362 101 D HA -0.000 4.640 4.640 0.001 0.000 0.242 101 D C 0.789 177.078 176.300 -0.019 0.000 1.132 101 D CA -0.203 53.781 54.000 -0.027 0.000 0.907 101 D CB 1.367 42.155 40.800 -0.020 0.000 1.195 101 D HN 0.525 nan 8.370 nan 0.000 0.429 102 L N 0.727 121.939 121.223 -0.017 0.000 2.127 102 L HA -0.229 4.112 4.340 0.001 0.000 0.211 102 L C 2.421 179.277 176.870 -0.022 0.000 1.089 102 L CA 0.855 55.684 54.840 -0.019 0.000 0.757 102 L CB -0.295 41.750 42.059 -0.023 0.000 0.899 102 L HN 0.470 nan 8.230 nan 0.000 0.434 103 L N -1.055 120.155 121.223 -0.021 0.000 2.027 103 L HA -0.170 4.170 4.340 0.001 0.000 0.206 103 L C 2.496 179.370 176.870 0.006 0.000 1.074 103 L CA 1.846 56.675 54.840 -0.018 0.000 0.745 103 L CB -0.348 41.700 42.059 -0.017 0.000 0.898 103 L HN 0.042 nan 8.230 nan 0.000 0.433 104 S N -0.554 115.158 115.700 0.019 0.000 2.406 104 S HA -0.022 4.448 4.470 0.001 0.000 0.228 104 S C 1.006 175.664 174.600 0.097 0.000 1.020 104 S CA 0.613 58.844 58.200 0.052 0.000 0.965 104 S CB -0.566 62.652 63.200 0.030 0.000 0.798 104 S HN 0.743 nan 8.310 nan 0.000 0.488 105 S N 1.403 117.131 115.700 0.047 0.000 2.558 105 S HA 0.016 4.486 4.470 0.001 0.000 0.287 105 S C 0.169 174.872 174.600 0.170 0.000 1.321 105 S CA -0.033 58.194 58.200 0.045 0.000 1.048 105 S CB -0.103 63.098 63.200 0.002 0.000 0.844 105 S HN 0.546 nan 8.310 nan 0.000 0.512 106 H N 0.932 119.980 119.070 -0.037 0.000 2.538 106 H HA 0.288 4.845 4.556 0.000 0.000 0.286 106 H C 0.048 175.346 175.328 -0.050 0.000 1.035 106 H CA -0.553 55.471 56.048 -0.040 0.000 1.169 106 H CB -0.054 29.691 29.762 -0.029 0.000 1.417 106 H HN 0.364 nan 8.280 nan 0.000 0.567 107 L N 1.263 122.518 121.223 0.054 0.000 2.483 107 L HA 0.114 4.454 4.340 0.001 0.000 0.275 107 L C 0.916 177.750 176.870 -0.060 0.000 1.220 107 L CA -0.487 54.348 54.840 -0.009 0.000 0.833 107 L CB 0.404 42.446 42.059 -0.028 0.000 1.102 107 L HN 0.223 nan 8.230 nan 0.000 0.490 108 A N 3.608 126.379 122.820 -0.082 0.000 2.366 108 A HA 0.292 4.613 4.320 0.001 0.000 0.249 108 A C -1.612 175.813 177.584 -0.264 0.000 1.084 108 A CA -1.061 50.891 52.037 -0.142 0.000 0.794 108 A CB -0.085 18.854 19.000 -0.101 0.000 1.034 108 A HN 0.619 nan 8.150 nan 0.000 0.491 109 P HA -0.240 nan 4.420 nan 0.000 0.215 109 P C 1.684 178.481 177.300 -0.839 0.000 1.163 109 P CA 2.676 65.260 63.100 -0.860 0.000 0.894 109 P CB 0.051 30.807 31.700 -1.573 0.000 0.791 110 A N -0.624 121.749 122.820 -0.744 0.000 1.948 110 A HA -0.259 4.061 4.320 0.001 0.000 0.220 110 A C 2.117 179.638 177.584 -0.105 0.000 1.177 110 A CA 2.015 53.898 52.037 -0.256 0.000 0.636 110 A CB -1.199 17.817 19.000 0.027 0.000 0.815 110 A HN 0.126 nan 8.150 nan 0.000 0.449 111 E N 0.023 120.148 120.200 -0.125 0.000 2.072 111 E HA -0.062 4.288 4.350 0.001 0.000 0.190 111 E C 2.048 178.614 176.600 -0.057 0.000 0.982 111 E CA 1.225 57.589 56.400 -0.060 0.000 0.803 111 E CB -0.166 29.502 29.700 -0.053 0.000 0.755 111 E HN 0.628 nan 8.360 nan 0.000 0.453 112 K N 0.260 120.593 120.400 -0.111 0.000 2.009 112 K HA -0.131 4.189 4.320 0.001 0.000 0.210 112 K C 2.215 178.800 176.600 -0.025 0.000 1.049 112 K CA 1.804 58.041 56.287 -0.084 0.000 0.929 112 K CB -0.494 31.923 32.500 -0.138 0.000 0.714 112 K HN 0.208 nan 8.250 nan 0.000 0.440 113 V N -1.213 118.693 119.914 -0.012 0.000 2.594 113 V HA -0.196 3.925 4.120 0.001 0.000 0.253 113 V C 2.266 178.483 176.094 0.206 0.000 1.069 113 V CA 2.188 64.587 62.300 0.166 0.000 1.082 113 V CB -0.386 31.602 31.823 0.274 0.000 0.680 113 V HN 0.220 nan 8.190 nan 0.000 0.469 114 S N 0.382 116.145 115.700 0.104 0.000 2.387 114 S HA -0.010 4.460 4.470 0.001 0.000 0.226 114 S C 1.826 176.462 174.600 0.059 0.000 1.026 114 S CA 1.626 59.873 58.200 0.078 0.000 0.972 114 S CB -0.507 62.722 63.200 0.048 0.000 0.814 114 S HN 0.654 nan 8.310 nan 0.000 0.477 115 I N 0.734 121.332 120.570 0.047 0.000 2.252 115 I HA -0.115 4.055 4.170 0.001 0.000 0.245 115 I C 2.517 178.644 176.117 0.017 0.000 1.102 115 I CA 1.121 62.441 61.300 0.033 0.000 1.385 115 I CB -0.278 37.746 38.000 0.041 0.000 1.064 115 I HN 0.349 nan 8.210 nan 0.000 0.414 116 M N 0.984 120.628 119.600 0.073 0.000 2.117 116 M HA -0.145 4.335 4.480 0.001 0.000 0.262 116 M C 2.272 178.731 176.300 0.265 0.000 1.065 116 M CA 2.104 57.471 55.300 0.111 0.000 1.114 116 M CB -0.485 32.159 32.600 0.075 0.000 1.361 116 M HN 0.236 nan 8.290 nan 0.000 0.408 117 A N -0.394 122.614 122.820 0.313 0.000 1.898 117 A HA -0.164 4.157 4.320 0.001 0.000 0.216 117 A C 1.848 179.457 177.584 0.041 0.000 1.181 117 A CA 2.038 54.167 52.037 0.153 0.000 0.620 117 A CB -1.025 17.959 19.000 -0.028 0.000 0.819 117 A HN 0.530 nan 8.150 nan 0.000 0.442 118 D N 0.296 120.684 120.400 -0.020 0.000 2.104 118 D HA -0.083 4.557 4.640 0.001 0.000 0.194 118 D C 2.259 178.432 176.300 -0.212 0.000 0.994 118 D CA 1.666 55.611 54.000 -0.092 0.000 0.830 118 D CB -0.532 40.221 40.800 -0.077 0.000 0.959 118 D HN 0.416 nan 8.370 nan 0.000 0.452 119 A N 1.015 123.610 122.820 -0.374 0.000 1.858 119 A HA -0.182 4.138 4.320 0.001 0.000 0.216 119 A C 2.185 179.663 177.584 -0.176 0.000 1.190 119 A CA 1.611 53.235 52.037 -0.689 0.000 0.617 119 A CB -0.449 18.006 19.000 -0.908 0.000 0.827 119 A HN 0.077 nan 8.150 nan 0.000 0.443 120 M N -0.508 119.042 119.600 -0.084 0.000 2.065 120 M HA -0.129 4.351 4.480 0.001 0.000 0.259 120 M C 2.235 178.413 176.300 -0.202 0.000 1.069 120 M CA 1.569 56.743 55.300 -0.210 0.000 1.110 120 M CB -1.340 31.191 32.600 -0.115 0.000 1.328 120 M HN 0.408 nan 8.290 nan 0.000 0.405 121 R N -0.532 119.975 120.500 0.011 0.000 2.083 121 R HA -0.162 4.178 4.340 0.001 0.000 0.237 121 R C 2.405 178.702 176.300 -0.005 0.000 1.137 121 R CA 1.582 57.660 56.100 -0.037 0.000 0.951 121 R CB -0.480 29.738 30.300 -0.137 0.000 0.851 121 R HN 0.382 nan 8.270 nan 0.000 0.434 122 R N 0.825 121.312 120.500 -0.022 0.000 2.080 122 R HA -0.168 4.173 4.340 0.001 0.000 0.236 122 R C 2.307 178.669 176.300 0.105 0.000 1.137 122 R CA 1.461 57.576 56.100 0.026 0.000 0.943 122 R CB -0.356 29.941 30.300 -0.006 0.000 0.846 122 R HN 0.120 nan 8.270 nan 0.000 0.431 123 L N 0.464 121.770 121.223 0.137 0.000 2.046 123 L HA -0.155 4.186 4.340 0.001 0.000 0.208 123 L C 1.683 178.729 176.870 0.293 0.000 1.077 123 L CA 1.919 56.888 54.840 0.215 0.000 0.747 123 L CB -0.549 41.603 42.059 0.155 0.000 0.896 123 L HN 0.279 nan 8.230 nan 0.000 0.432 124 H N -1.424 117.714 119.070 0.113 0.000 2.563 124 H HA 0.060 4.617 4.556 0.002 0.000 0.272 124 H C 1.754 177.126 175.328 0.074 0.000 1.005 124 H CA 1.097 57.206 56.048 0.102 0.000 1.171 124 H CB -0.540 29.317 29.762 0.158 0.000 1.351 124 H HN 0.340 nan 8.280 nan 0.000 0.602 125 T N 0.167 114.830 114.554 0.181 0.000 3.037 125 T HA 0.167 4.518 4.350 0.001 0.000 0.251 125 T C 1.000 175.764 174.700 0.106 0.000 1.079 125 T CA -0.214 61.950 62.100 0.107 0.000 1.067 125 T CB 0.288 69.195 68.868 0.066 0.000 0.948 125 T HN 0.108 nan 8.240 nan 0.000 0.496 126 L N 2.299 123.606 121.223 0.140 0.000 2.506 126 L HA 0.111 4.451 4.340 0.001 0.000 0.281 126 L C 0.683 177.636 176.870 0.138 0.000 1.228 126 L CA -0.337 54.592 54.840 0.149 0.000 0.850 126 L CB 0.173 42.362 42.059 0.217 0.000 1.110 126 L HN 0.126 nan 8.230 nan 0.000 0.496 127 D N 4.507 124.985 120.400 0.131 0.000 2.346 127 D HA 0.043 4.684 4.640 0.001 0.000 0.260 127 D C -1.363 175.010 176.300 0.122 0.000 1.252 127 D CA -1.807 52.256 54.000 0.106 0.000 0.895 127 D CB 1.253 42.108 40.800 0.092 0.000 1.097 127 D HN 0.251 nan 8.370 nan 0.000 0.489 128 P HA -0.134 nan 4.420 nan 0.000 0.222 128 P C 0.967 178.273 177.300 0.010 0.000 1.147 128 P CA 0.655 63.779 63.100 0.041 0.000 0.790 128 P CB 0.213 31.921 31.700 0.014 0.000 0.780 129 A N 0.594 123.431 122.820 0.027 0.000 2.067 129 A HA -0.111 4.209 4.320 0.001 0.000 0.219 129 A C 2.176 179.770 177.584 0.017 0.000 1.158 129 A CA 2.109 54.152 52.037 0.010 0.000 0.661 129 A CB -1.730 17.282 19.000 0.021 0.000 0.801 129 A HN 0.394 nan 8.150 nan 0.000 0.452 130 T N -4.316 110.291 114.554 0.087 0.000 3.113 130 T HA 0.081 4.431 4.350 0.001 0.000 0.256 130 T C 0.617 175.404 174.700 0.146 0.000 1.131 130 T CA 0.459 62.665 62.100 0.178 0.000 1.074 130 T CB -1.094 67.955 68.868 0.302 0.000 0.944 130 T HN 0.341 nan 8.240 nan 0.000 0.516 131 C N 4.485 123.702 119.300 -0.139 0.000 2.285 131 C HA 0.557 5.017 4.460 0.001 0.000 0.335 131 C C -1.019 173.563 174.990 -0.680 0.000 1.267 131 C CA -2.016 56.558 59.018 -0.741 0.000 1.762 131 C CB 1.009 28.364 27.740 -0.642 0.000 2.365 131 C HN 0.364 nan 8.230 nan 0.000 0.527 132 P HA 0.118 nan 4.420 nan 0.000 0.249 132 P C -0.387 176.332 177.300 -0.968 0.000 1.229 132 P CA 0.359 62.916 63.100 -0.905 0.000 0.788 132 P CB -0.076 31.054 31.700 -0.950 0.000 1.072 133 F N 1.055 120.773 119.950 -0.386 0.000 2.361 133 F HA 0.311 4.839 4.527 0.003 0.000 0.364 133 F C 0.712 176.391 175.800 -0.202 0.000 1.117 133 F CA -1.311 56.519 58.000 -0.284 0.000 1.071 133 F CB 0.637 39.394 39.000 -0.405 0.000 1.188 133 F HN -0.254 nan 8.300 nan 0.000 0.464 134 D N 2.736 123.191 120.400 0.092 0.000 2.393 134 D HA 0.083 4.724 4.640 0.001 0.000 0.232 134 D C 0.005 176.552 176.300 0.412 0.000 1.192 134 D CA -0.024 54.082 54.000 0.177 0.000 0.882 134 D CB 0.208 41.106 40.800 0.163 0.000 1.038 134 D HN 0.445 nan 8.370 nan 0.000 0.499 135 H N 2.041 121.184 119.070 0.122 0.000 2.472 135 H HA 0.111 4.666 4.556 -0.000 0.000 0.287 135 H C 0.200 175.604 175.328 0.127 0.000 1.112 135 H CA -0.333 55.788 56.048 0.122 0.000 1.021 135 H CB 0.018 29.810 29.762 0.050 0.000 1.635 135 H HN 0.485 nan 8.280 nan 0.000 0.559 136 Q N -0.641 119.293 119.800 0.223 0.000 2.428 136 Q HA 0.202 4.542 4.340 0.001 0.000 0.276 136 Q C 1.258 177.304 176.000 0.076 0.000 1.059 136 Q CA 0.359 56.219 55.803 0.095 0.000 0.923 136 Q CB 1.070 29.791 28.738 -0.028 0.000 1.283 136 Q HN 0.190 nan 8.270 nan 0.000 0.447 137 A N 2.634 125.515 122.820 0.102 0.000 1.903 137 A HA -0.322 3.998 4.320 0.001 0.000 0.219 137 A C 2.086 179.703 177.584 0.054 0.000 1.191 137 A CA 2.245 54.367 52.037 0.141 0.000 0.638 137 A CB -0.777 18.272 19.000 0.081 0.000 0.823 137 A HN 0.964 nan 8.150 nan 0.000 0.451 138 K N -1.469 118.883 120.400 -0.081 0.000 2.044 138 K HA -0.267 4.053 4.320 0.001 0.000 0.210 138 K C 1.979 178.567 176.600 -0.021 0.000 1.049 138 K CA 1.864 58.086 56.287 -0.110 0.000 0.927 138 K CB -0.341 32.017 32.500 -0.236 0.000 0.713 138 K HN 0.667 nan 8.250 nan 0.000 0.443 139 H N 0.185 119.291 119.070 0.060 0.000 2.389 139 H HA 0.009 4.564 4.556 -0.001 0.000 0.299 139 H C 2.229 177.588 175.328 0.052 0.000 1.081 139 H CA 0.965 57.044 56.048 0.051 0.000 1.345 139 H CB 0.002 29.795 29.762 0.052 0.000 1.393 139 H HN 0.165 nan 8.280 nan 0.000 0.520 140 R N 0.590 121.192 120.500 0.170 0.000 2.115 140 R HA 0.005 4.345 4.340 0.001 0.000 0.230 140 R C 2.590 178.992 176.300 0.171 0.000 1.111 140 R CA 0.361 56.550 56.100 0.149 0.000 0.976 140 R CB -0.742 29.622 30.300 0.107 0.000 0.870 140 R HN 0.368 nan 8.270 nan 0.000 0.445 141 I N 0.848 121.494 120.570 0.126 0.000 2.226 141 I HA -0.252 3.918 4.170 0.001 0.000 0.245 141 I C 2.457 178.659 176.117 0.141 0.000 1.100 141 I CA 1.345 62.691 61.300 0.076 0.000 1.374 141 I CB -0.236 37.788 38.000 0.040 0.000 1.057 141 I HN 0.082 nan 8.210 nan 0.000 0.413 142 E N 1.360 121.641 120.200 0.136 0.000 2.077 142 E HA -0.266 4.085 4.350 0.001 0.000 0.193 142 E C 2.145 178.775 176.600 0.050 0.000 0.989 142 E CA 1.384 57.850 56.400 0.111 0.000 0.800 142 E CB -0.161 29.610 29.700 0.117 0.000 0.746 142 E HN 0.129 nan 8.360 nan 0.000 0.452 143 R N 0.543 121.089 120.500 0.076 0.000 2.096 143 R HA 0.069 4.409 4.340 0.001 0.000 0.235 143 R C 2.063 178.328 176.300 -0.059 0.000 1.127 143 R CA 1.796 57.925 56.100 0.048 0.000 0.968 143 R CB -1.076 29.311 30.300 0.146 0.000 0.861 143 R HN 0.198 nan 8.270 nan 0.000 0.440 144 A N 0.594 123.375 122.820 -0.065 0.000 1.933 144 A HA -0.149 4.171 4.320 0.001 0.000 0.218 144 A C 2.291 179.718 177.584 -0.261 0.000 1.175 144 A CA 1.571 53.441 52.037 -0.279 0.000 0.628 144 A CB -0.602 18.141 19.000 -0.428 0.000 0.814 144 A HN 0.418 nan 8.150 nan 0.000 0.444 145 R N -0.818 119.543 120.500 -0.232 0.000 2.073 145 R HA -0.121 4.219 4.340 0.001 0.000 0.234 145 R C 2.113 178.235 176.300 -0.297 0.000 1.134 145 R CA 2.059 57.860 56.100 -0.497 0.000 0.952 145 R CB -0.563 29.415 30.300 -0.536 0.000 0.850 145 R HN 0.484 nan 8.270 nan 0.000 0.433 146 T N 0.607 115.053 114.554 -0.179 0.000 2.821 146 T HA -0.074 4.276 4.350 0.001 0.000 0.267 146 T C 1.738 176.366 174.700 -0.119 0.000 1.046 146 T CA 1.296 63.320 62.100 -0.127 0.000 1.139 146 T CB -0.122 68.698 68.868 -0.079 0.000 0.871 146 T HN 0.369 nan 8.240 nan 0.000 0.454 147 R N 0.626 121.043 120.500 -0.139 0.000 2.092 147 R HA 0.064 4.405 4.340 0.001 0.000 0.231 147 R C 2.544 178.791 176.300 -0.089 0.000 1.119 147 R CA 1.235 57.255 56.100 -0.135 0.000 0.970 147 R CB -0.412 29.742 30.300 -0.243 0.000 0.864 147 R HN 0.407 nan 8.270 nan 0.000 0.440 148 M N 1.022 120.586 119.600 -0.060 0.000 2.086 148 M HA -0.149 4.331 4.480 0.001 0.000 0.261 148 M C 1.450 177.706 176.300 -0.073 0.000 1.067 148 M CA 1.708 56.996 55.300 -0.021 0.000 1.116 148 M CB 0.108 32.721 32.600 0.022 0.000 1.348 148 M HN -0.069 nan 8.290 nan 0.000 0.407 149 E N 0.760 120.894 120.200 -0.110 0.000 2.153 149 E HA -0.119 4.231 4.350 0.001 0.000 0.194 149 E C 1.836 178.394 176.600 -0.070 0.000 0.988 149 E CA 1.450 57.792 56.400 -0.097 0.000 0.811 149 E CB -0.465 29.168 29.700 -0.110 0.000 0.746 149 E HN 0.672 nan 8.360 nan 0.000 0.466 150 A N 0.082 122.861 122.820 -0.068 0.000 2.238 150 A HA 0.279 4.600 4.320 0.001 0.000 0.208 150 A C 1.614 179.168 177.584 -0.049 0.000 1.177 150 A CA 0.907 52.912 52.037 -0.054 0.000 0.804 150 A CB -0.427 18.541 19.000 -0.054 0.000 0.823 150 A HN 0.249 nan 8.150 nan 0.000 0.482 151 G N -0.796 107.973 108.800 -0.052 0.000 2.179 151 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 151 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 151 G C 0.629 175.499 174.900 -0.051 0.000 1.010 151 G CA 0.540 45.612 45.100 -0.048 0.000 0.736 151 G HN 0.520 nan 8.290 nan 0.000 0.513 152 L N -0.347 120.841 121.223 -0.059 0.000 2.554 152 L HA 0.141 4.481 4.340 0.001 0.000 0.226 152 L C 1.362 178.186 176.870 -0.076 0.000 1.137 152 L CA -0.019 54.783 54.840 -0.064 0.000 0.863 152 L CB 0.068 42.083 42.059 -0.074 0.000 0.985 152 L HN 0.158 nan 8.230 nan 0.000 0.451 153 V N 1.490 121.351 119.914 -0.088 0.000 2.446 153 V HA -0.067 4.054 4.120 0.001 0.000 0.276 153 V C 0.403 176.431 176.094 -0.110 0.000 1.030 153 V CA -0.017 62.203 62.300 -0.132 0.000 1.033 153 V CB 0.649 32.359 31.823 -0.189 0.000 0.993 153 V HN 0.128 nan 8.190 nan 0.000 0.477 154 D N 4.675 125.016 120.400 -0.097 0.000 2.416 154 D HA 0.055 4.696 4.640 0.001 0.000 0.240 154 D C 1.130 177.383 176.300 -0.078 0.000 1.250 154 D CA 0.250 54.209 54.000 -0.068 0.000 0.967 154 D CB 0.869 41.642 40.800 -0.044 0.000 1.059 154 D HN 0.612 nan 8.370 nan 0.000 0.512 155 Q N 1.539 121.295 119.800 -0.074 0.000 2.364 155 Q HA -0.093 4.247 4.340 0.001 0.000 0.207 155 Q C 0.569 176.543 176.000 -0.044 0.000 0.970 155 Q CA 0.820 56.582 55.803 -0.068 0.000 0.888 155 Q CB 0.485 29.188 28.738 -0.058 0.000 0.951 155 Q HN 0.488 nan 8.270 nan 0.000 0.469 156 D N -0.218 120.161 120.400 -0.035 0.000 2.350 156 D HA -0.052 4.588 4.640 0.001 0.000 0.213 156 D C 0.131 176.420 176.300 -0.018 0.000 1.031 156 D CA 0.610 54.597 54.000 -0.022 0.000 0.861 156 D CB 0.287 41.076 40.800 -0.018 0.000 0.926 156 D HN 0.119 nan 8.370 nan 0.000 0.520 157 D N 0.199 120.586 120.400 -0.022 0.000 2.643 157 D HA 0.145 4.785 4.640 0.001 0.000 0.244 157 D C -0.122 176.172 176.300 -0.009 0.000 1.257 157 D CA -0.141 53.851 54.000 -0.013 0.000 0.831 157 D CB 0.084 40.877 40.800 -0.011 0.000 1.043 157 D HN -0.006 nan 8.370 nan 0.000 0.488 158 L N 0.450 121.668 121.223 -0.008 0.000 2.399 158 L HA 0.304 4.645 4.340 0.001 0.000 0.266 158 L C 0.785 177.674 176.870 0.032 0.000 1.114 158 L CA -0.881 53.969 54.840 0.018 0.000 0.804 158 L CB 0.753 42.826 42.059 0.024 0.000 1.146 158 L HN -0.010 nan 8.230 nan 0.000 0.451 159 D N 1.278 121.712 120.400 0.057 0.000 2.390 159 D HA -0.046 4.595 4.640 0.001 0.000 0.236 159 D C 0.947 177.212 176.300 -0.058 0.000 1.189 159 D CA -0.111 53.878 54.000 -0.018 0.000 0.887 159 D CB 0.787 41.543 40.800 -0.073 0.000 1.198 159 D HN 0.464 nan 8.370 nan 0.000 0.444 160 E N 0.819 120.975 120.200 -0.073 0.000 2.097 160 E HA -0.244 4.107 4.350 0.001 0.000 0.196 160 E C 1.508 178.056 176.600 -0.087 0.000 1.000 160 E CA 1.377 57.740 56.400 -0.063 0.000 0.804 160 E CB -0.454 29.215 29.700 -0.050 0.000 0.740 160 E HN 0.718 nan 8.360 nan 0.000 0.454 161 E N -0.147 119.941 120.200 -0.186 0.000 2.502 161 E HA -0.097 4.253 4.350 0.001 0.000 0.194 161 E C 0.599 177.122 176.600 -0.129 0.000 1.062 161 E CA 0.523 56.813 56.400 -0.182 0.000 0.867 161 E CB -0.047 29.520 29.700 -0.222 0.000 0.888 161 E HN 0.306 nan 8.360 nan 0.000 0.510 162 H N 0.423 119.486 119.070 -0.013 0.000 2.986 162 H HA 0.217 4.773 4.556 0.000 0.000 0.267 162 H C -0.036 175.275 175.328 -0.029 0.000 1.072 162 H CA -0.245 55.789 56.048 -0.022 0.000 1.202 162 H CB 0.251 29.990 29.762 -0.038 0.000 1.535 162 H HN 0.213 nan 8.280 nan 0.000 0.522 163 Q N 0.401 120.246 119.800 0.075 0.000 2.286 163 Q HA 0.229 4.569 4.340 0.001 0.000 0.290 163 Q C 0.990 177.005 176.000 0.025 0.000 1.049 163 Q CA 1.025 56.848 55.803 0.033 0.000 0.923 163 Q CB 0.576 29.321 28.738 0.011 0.000 1.183 163 Q HN 0.605 nan 8.270 nan 0.000 0.383 164 G N 2.022 110.828 108.800 0.010 0.000 2.234 164 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 164 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 164 G C 0.141 175.045 174.900 0.005 0.000 0.987 164 G CA -0.194 44.909 45.100 0.005 0.000 0.625 164 G HN 0.485 nan 8.290 nan 0.000 0.532 165 L N 1.341 122.571 121.223 0.011 0.000 2.426 165 L HA 0.563 4.904 4.340 0.001 0.000 0.271 165 L C 1.268 178.130 176.870 -0.015 0.000 1.169 165 L CA -0.121 54.723 54.840 0.006 0.000 0.836 165 L CB 0.996 43.065 42.059 0.017 0.000 1.112 165 L HN 0.365 nan 8.230 nan 0.000 0.465 166 A N 5.459 128.276 122.820 -0.004 0.000 2.440 166 A HA 0.293 4.613 4.320 0.001 0.000 0.251 166 A C -1.260 176.321 177.584 -0.005 0.000 1.089 166 A CA -1.168 50.866 52.037 -0.006 0.000 0.779 166 A CB -0.000 19.005 19.000 0.009 0.000 1.022 166 A HN 0.647 nan 8.150 nan 0.000 0.492 167 P HA -0.213 nan 4.420 nan 0.000 0.219 167 P C 1.372 178.758 177.300 0.144 0.000 1.146 167 P CA 1.961 65.057 63.100 -0.007 0.000 0.808 167 P CB 0.091 31.765 31.700 -0.042 0.000 0.779 168 A N 0.404 123.287 122.820 0.105 0.000 1.972 168 A HA -0.198 4.123 4.320 0.001 0.000 0.219 168 A C 2.366 180.058 177.584 0.180 0.000 1.169 168 A CA 1.932 54.057 52.037 0.146 0.000 0.635 168 A CB -1.100 17.944 19.000 0.073 0.000 0.810 168 A HN 0.179 nan 8.150 nan 0.000 0.446 169 E N -0.102 120.165 120.200 0.111 0.000 2.107 169 E HA -0.101 4.249 4.350 0.001 0.000 0.191 169 E C 1.759 178.413 176.600 0.090 0.000 0.982 169 E CA 0.811 57.261 56.400 0.083 0.000 0.809 169 E CB -0.272 29.455 29.700 0.045 0.000 0.756 169 E HN 0.340 nan 8.360 nan 0.000 0.459 170 L N 0.136 121.416 121.223 0.096 0.000 2.083 170 L HA -0.079 4.261 4.340 0.001 0.000 0.209 170 L C 2.308 179.353 176.870 0.291 0.000 1.083 170 L CA 1.501 56.390 54.840 0.082 0.000 0.752 170 L CB -1.344 40.675 42.059 -0.066 0.000 0.899 170 L HN 0.260 nan 8.230 nan 0.000 0.433 171 F N 0.869 120.995 119.950 0.293 0.000 2.186 171 F HA -0.145 4.382 4.527 0.000 0.000 0.299 171 F C 2.385 178.203 175.800 0.030 0.000 1.090 171 F CA 1.144 59.226 58.000 0.136 0.000 1.307 171 F CB -0.113 38.928 39.000 0.067 0.000 1.019 171 F HN 0.040 nan 8.300 nan 0.000 0.489 172 A N 0.651 123.511 122.820 0.066 0.000 1.902 172 A HA -0.174 4.146 4.320 0.001 0.000 0.217 172 A C 2.353 179.885 177.584 -0.086 0.000 1.181 172 A CA 1.633 53.655 52.037 -0.026 0.000 0.623 172 A CB -0.663 18.367 19.000 0.050 0.000 0.818 172 A HN 0.425 nan 8.150 nan 0.000 0.443 173 R N -1.160 119.318 120.500 -0.037 0.000 2.081 173 R HA -0.104 4.236 4.340 0.001 0.000 0.235 173 R C 2.129 178.399 176.300 -0.051 0.000 1.131 173 R CA 1.382 57.466 56.100 -0.027 0.000 0.960 173 R CB -0.621 29.678 30.300 -0.001 0.000 0.856 173 R HN 0.488 nan 8.270 nan 0.000 0.436 174 L N 1.743 122.898 121.223 -0.112 0.000 1.989 174 L HA -0.198 4.142 4.340 0.001 0.000 0.211 174 L C 1.982 178.785 176.870 -0.112 0.000 1.071 174 L CA 1.897 56.654 54.840 -0.138 0.000 0.749 174 L CB -0.277 41.593 42.059 -0.316 0.000 0.890 174 L HN -0.039 nan 8.230 nan 0.000 0.431 175 K N -0.196 119.993 120.400 -0.352 0.000 2.063 175 K HA -0.108 4.212 4.320 0.001 0.000 0.208 175 K C 2.068 178.580 176.600 -0.148 0.000 1.048 175 K CA 1.463 57.572 56.287 -0.297 0.000 0.928 175 K CB -0.741 31.524 32.500 -0.393 0.000 0.713 175 K HN 0.493 nan 8.250 nan 0.000 0.442 176 A N 1.435 124.187 122.820 -0.113 0.000 2.019 176 A HA -0.151 4.170 4.320 0.001 0.000 0.219 176 A C 1.832 179.376 177.584 -0.067 0.000 1.164 176 A CA 1.224 53.217 52.037 -0.073 0.000 0.644 176 A CB -0.272 18.700 19.000 -0.046 0.000 0.805 176 A HN 0.262 nan 8.150 nan 0.000 0.449 177 R N -1.451 119.032 120.500 -0.028 0.000 2.388 177 R HA 0.217 4.558 4.340 0.001 0.000 0.247 177 R C 0.298 176.415 176.300 -0.305 0.000 0.931 177 R CA -0.329 55.751 56.100 -0.035 0.000 1.082 177 R CB -0.181 30.206 30.300 0.146 0.000 1.135 177 R HN 0.530 nan 8.270 nan 0.000 0.525 178 M N 3.287 122.683 119.600 -0.339 0.000 2.336 178 M HA 0.028 4.509 4.480 0.001 0.000 0.371 178 M C -2.037 173.894 176.300 -0.614 0.000 1.542 178 M CA -1.479 53.463 55.300 -0.597 0.000 0.959 178 M CB 0.295 32.721 32.600 -0.290 0.000 2.033 178 M HN -0.118 nan 8.290 nan 0.000 0.472 179 P HA 0.006 nan 4.420 nan 0.000 0.269 179 P C -0.460 176.673 177.300 -0.279 0.000 1.215 179 P CA -0.061 62.748 63.100 -0.484 0.000 0.780 179 P CB 0.658 32.090 31.700 -0.447 0.000 0.898 180 D N 1.523 121.811 120.400 -0.186 0.000 2.106 180 D HA -0.006 4.634 4.640 0.001 0.000 0.203 180 D C 0.982 177.224 176.300 -0.096 0.000 0.977 180 D CA 1.271 55.195 54.000 -0.126 0.000 0.844 180 D CB -0.315 40.428 40.800 -0.096 0.000 1.002 180 D HN 0.537 nan 8.370 nan 0.000 0.461 181 G N -0.739 108.016 108.800 -0.076 0.000 2.537 181 G HA2 0.602 4.562 3.960 0.001 0.000 0.323 181 G HA3 0.602 4.562 3.960 0.001 0.000 0.323 181 G C -1.122 173.763 174.900 -0.026 0.000 1.207 181 G CA -0.471 44.602 45.100 -0.045 0.000 0.976 181 G HN 0.087 nan 8.290 nan 0.000 0.487 182 E N -0.235 119.965 120.200 -0.000 0.000 2.263 182 E HA 0.181 4.531 4.350 0.001 0.000 0.268 182 E C -1.600 175.022 176.600 0.036 0.000 0.884 182 E CA -0.644 55.777 56.400 0.036 0.000 0.766 182 E CB 2.594 32.319 29.700 0.041 0.000 1.196 182 E HN 0.395 nan 8.360 nan 0.000 0.416 183 D N 4.359 124.793 120.400 0.057 0.000 2.494 183 D HA 0.150 4.790 4.640 0.001 0.000 0.217 183 D C -0.723 175.589 176.300 0.019 0.000 1.153 183 D CA -0.293 53.736 54.000 0.047 0.000 0.954 183 D CB 0.085 40.935 40.800 0.083 0.000 1.034 183 D HN 0.363 nan 8.370 nan 0.000 0.518 184 L N 3.516 124.744 121.223 0.008 0.000 2.418 184 L HA 0.273 4.614 4.340 0.001 0.000 0.274 184 L C 0.547 177.398 176.870 -0.033 0.000 1.135 184 L CA -0.380 54.453 54.840 -0.012 0.000 0.870 184 L CB 0.630 42.690 42.059 0.001 0.000 1.154 184 L HN 0.202 nan 8.230 nan 0.000 0.462 185 V N 1.343 121.210 119.914 -0.079 0.000 3.167 185 V HA 0.528 4.649 4.120 0.001 0.000 0.310 185 V C -0.225 175.820 176.094 -0.081 0.000 1.207 185 V CA -0.975 61.273 62.300 -0.086 0.000 1.059 185 V CB 2.084 33.798 31.823 -0.183 0.000 1.079 185 V HN 0.246 nan 8.190 nan 0.000 0.446 186 V N 2.540 122.452 119.914 -0.004 0.000 2.470 186 V HA 0.480 4.600 4.120 0.001 0.000 0.276 186 V C 0.752 176.868 176.094 0.036 0.000 1.040 186 V CA 0.818 63.140 62.300 0.037 0.000 1.008 186 V CB 0.556 32.486 31.823 0.177 0.000 0.990 186 V HN 1.211 nan 8.190 nan 0.000 0.477 187 T N 0.790 115.329 114.554 -0.026 0.000 2.888 187 T HA 0.327 4.677 4.350 0.001 0.000 0.284 187 T C 0.902 175.584 174.700 -0.030 0.000 1.017 187 T CA -0.537 61.571 62.100 0.014 0.000 1.022 187 T CB 1.562 70.400 68.868 -0.050 0.000 1.013 187 T HN 0.659 nan 8.240 nan 0.000 0.465 188 H N 1.902 120.897 119.070 -0.125 0.000 2.357 188 H HA 0.005 4.561 4.556 0.000 0.000 0.301 188 H C 1.899 177.141 175.328 -0.142 0.000 1.082 188 H CA 2.613 58.514 56.048 -0.244 0.000 1.342 188 H CB -0.548 28.986 29.762 -0.380 0.000 1.389 188 H HN 1.115 nan 8.280 nan 0.000 0.511 189 G N 0.218 109.021 108.800 0.004 0.000 2.232 189 G HA2 -0.227 3.733 3.960 0.001 0.000 0.226 189 G HA3 -0.227 3.733 3.960 0.001 0.000 0.226 189 G C 0.153 175.071 174.900 0.031 0.000 0.996 189 G CA 0.496 45.576 45.100 -0.032 0.000 0.626 189 G HN 0.571 nan 8.290 nan 0.000 0.509 190 D N 0.014 120.583 120.400 0.281 0.000 3.453 190 D HA 0.468 5.109 4.640 0.001 0.000 0.312 190 D C 0.741 177.113 176.300 0.120 0.000 1.349 190 D CA 0.525 54.635 54.000 0.183 0.000 0.739 190 D CB -0.255 40.647 40.800 0.170 0.000 1.312 190 D HN 0.802 nan 8.370 nan 0.000 0.628 191 A N 1.310 124.144 122.820 0.024 0.000 3.076 191 A HA 0.363 4.683 4.320 0.001 0.000 0.269 191 A C 0.948 178.446 177.584 -0.143 0.000 1.916 191 A CA -0.175 51.772 52.037 -0.151 0.000 1.492 191 A CB -1.561 17.373 19.000 -0.111 0.000 1.000 191 A HN 0.546 nan 8.150 nan 0.000 0.615 192 C N -1.247 117.980 119.300 -0.122 0.000 2.401 192 C HA 0.671 5.131 4.460 0.001 0.000 0.356 192 C C 1.791 176.720 174.990 -0.101 0.000 1.192 192 C CA -0.998 57.960 59.018 -0.100 0.000 2.028 192 C CB 0.217 27.927 27.740 -0.050 0.000 2.344 192 C HN 0.639 nan 8.230 nan 0.000 0.525 193 L N 1.729 122.896 121.223 -0.095 0.000 2.043 193 L HA -0.068 4.273 4.340 0.001 0.000 0.212 193 L C -0.097 176.746 176.870 -0.044 0.000 1.075 193 L CA 1.862 56.656 54.840 -0.075 0.000 0.752 193 L CB -1.511 40.504 42.059 -0.074 0.000 0.891 193 L HN 0.656 nan 8.230 nan 0.000 0.432 194 P HA -0.104 nan 4.420 nan 0.000 0.234 194 P C 0.417 177.710 177.300 -0.013 0.000 1.167 194 P CA 1.150 64.239 63.100 -0.019 0.000 0.763 194 P CB -0.054 31.639 31.700 -0.011 0.000 0.835 195 N N -0.506 118.184 118.700 -0.017 0.000 2.280 195 N HA 0.119 4.859 4.740 0.001 0.000 0.192 195 N C 0.093 175.638 175.510 0.059 0.000 1.109 195 N CA 0.080 53.135 53.050 0.008 0.000 0.855 195 N CB 0.197 38.668 38.487 -0.028 0.000 0.974 195 N HN 0.196 nan 8.380 nan 0.000 0.482 196 I N 1.107 121.703 120.570 0.044 0.000 2.404 196 I HA 0.284 4.454 4.170 0.001 0.000 0.293 196 I C -0.113 176.021 176.117 0.027 0.000 0.992 196 I CA -0.407 60.955 61.300 0.102 0.000 1.149 196 I CB 1.387 39.446 38.000 0.099 0.000 1.315 196 I HN -0.212 nan 8.210 nan 0.000 0.446 197 M N 5.941 125.513 119.600 -0.046 0.000 2.423 197 M HA 0.563 5.043 4.480 0.001 0.000 0.335 197 M C -0.670 175.548 176.300 -0.137 0.000 1.177 197 M CA -0.804 54.422 55.300 -0.123 0.000 1.038 197 M CB 1.723 34.202 32.600 -0.201 0.000 1.641 197 M HN 0.325 nan 8.290 nan 0.000 0.455 198 V N 2.145 122.001 119.914 -0.097 0.000 2.709 198 V HA 0.622 4.743 4.120 0.001 0.000 0.308 198 V C -1.430 174.612 176.094 -0.085 0.000 1.062 198 V CA -0.330 61.925 62.300 -0.075 0.000 0.901 198 V CB 2.293 34.101 31.823 -0.025 0.000 1.003 198 V HN 0.988 nan 8.190 nan 0.000 0.425 199 E N 4.482 124.629 120.200 -0.088 0.000 2.278 199 E HA 0.449 4.800 4.350 0.001 0.000 0.272 199 E C -0.212 176.355 176.600 -0.056 0.000 0.890 199 E CA -0.338 56.017 56.400 -0.075 0.000 0.770 199 E CB 1.305 30.950 29.700 -0.091 0.000 1.212 199 E HN 0.873 nan 8.360 nan 0.000 0.415 200 N N 3.162 121.836 118.700 -0.043 0.000 2.758 200 N HA -0.244 4.496 4.740 0.001 0.000 0.248 200 N C 0.507 176.003 175.510 -0.023 0.000 1.076 200 N CA 0.361 53.392 53.050 -0.032 0.000 0.696 200 N CB -0.914 37.554 38.487 -0.032 0.000 0.979 200 N HN 0.930 nan 8.380 nan 0.000 0.550 201 G N -0.552 108.234 108.800 -0.022 0.000 2.166 201 G HA2 -0.372 3.588 3.960 0.001 0.000 0.260 201 G HA3 -0.372 3.588 3.960 0.001 0.000 0.260 201 G C 0.036 174.935 174.900 -0.001 0.000 0.986 201 G CA 0.958 46.051 45.100 -0.012 0.000 0.683 201 G HN 0.550 nan 8.290 nan 0.000 0.527 202 R N -1.233 119.265 120.500 -0.004 0.000 2.744 202 R HA 0.507 4.848 4.340 0.001 0.000 0.279 202 R C -0.198 176.118 176.300 0.027 0.000 0.977 202 R CA -1.122 54.990 56.100 0.021 0.000 0.906 202 R CB 1.289 31.596 30.300 0.012 0.000 1.197 202 R HN 0.192 nan 8.270 nan 0.000 0.463 203 F N 2.248 122.141 119.950 -0.095 0.000 2.604 203 F HA -0.124 4.404 4.527 0.001 0.000 0.393 203 F C 0.935 176.645 175.800 -0.150 0.000 1.043 203 F CA 0.716 58.628 58.000 -0.147 0.000 1.227 203 F CB 0.629 39.522 39.000 -0.180 0.000 1.016 203 F HN 0.577 nan 8.300 nan 0.000 0.556 204 S N 3.315 118.550 115.700 -0.776 0.000 2.540 204 S HA 0.629 5.100 4.470 0.001 0.000 0.222 204 S C 0.539 174.573 174.600 -0.944 0.000 1.008 204 S CA 0.071 57.864 58.200 -0.678 0.000 0.939 204 S CB -0.084 62.907 63.200 -0.348 0.000 0.865 204 S HN 1.488 nan 8.310 nan 0.000 0.499 205 G N 0.428 108.199 108.800 -1.716 0.000 2.347 205 G HA2 0.337 4.297 3.960 0.001 0.000 0.321 205 G HA3 0.337 4.297 3.960 0.001 0.000 0.321 205 G C -1.436 173.104 174.900 -0.601 0.000 1.412 205 G CA -1.160 43.256 45.100 -1.141 0.000 0.990 205 G HN 0.119 nan 8.290 nan 0.000 0.637 206 F N 0.196 120.186 119.950 0.066 0.000 2.399 206 F HA 0.826 5.354 4.527 0.001 0.000 0.328 206 F C 1.166 177.015 175.800 0.082 0.000 1.084 206 F CA -0.534 57.580 58.000 0.189 0.000 1.053 206 F CB 1.710 40.917 39.000 0.345 0.000 1.209 206 F HN 0.626 nan 8.300 nan 0.000 0.502 207 I N -2.320 118.436 120.570 0.311 0.000 3.145 207 I HA 0.600 4.770 4.170 0.001 0.000 0.313 207 I C -1.163 175.082 176.117 0.213 0.000 1.122 207 I CA -1.194 60.188 61.300 0.137 0.000 0.987 207 I CB 2.082 40.066 38.000 -0.028 0.000 1.236 207 I HN 0.439 nan 8.210 nan 0.000 0.453 208 D N 2.057 122.509 120.400 0.086 0.000 2.812 208 D HA -0.167 4.473 4.640 0.001 0.000 0.237 208 D C 0.127 176.447 176.300 0.032 0.000 1.162 208 D CA 0.561 54.605 54.000 0.073 0.000 0.740 208 D CB -1.274 39.583 40.800 0.095 0.000 1.000 208 D HN 0.719 nan 8.370 nan 0.000 0.416 209 C N -0.213 119.046 119.300 -0.067 0.000 2.525 209 C HA 0.329 4.790 4.460 0.001 0.000 0.313 209 C C 2.425 177.264 174.990 -0.252 0.000 1.311 209 C CA -0.070 58.776 59.018 -0.286 0.000 1.725 209 C CB -0.503 27.135 27.740 -0.170 0.000 1.926 209 C HN 0.660 nan 8.230 nan 0.000 0.595 210 G N 0.913 109.623 108.800 -0.151 0.000 2.498 210 G HA2 -0.161 3.799 3.960 0.001 0.000 0.219 210 G HA3 -0.161 3.799 3.960 0.001 0.000 0.219 210 G C 1.540 176.378 174.900 -0.105 0.000 1.119 210 G CA 0.295 45.327 45.100 -0.112 0.000 0.766 210 G HN 0.624 nan 8.290 nan 0.000 0.552 211 R N -0.724 119.697 120.500 -0.132 0.000 2.586 211 R HA 0.364 4.705 4.340 0.001 0.000 0.336 211 R C 0.224 176.492 176.300 -0.054 0.000 1.060 211 R CA -0.459 55.627 56.100 -0.022 0.000 1.079 211 R CB 0.290 30.525 30.300 -0.108 0.000 1.317 211 R HN 0.293 nan 8.270 nan 0.000 0.568 212 L N 0.526 121.576 121.223 -0.288 0.000 2.439 212 L HA 0.417 4.757 4.340 0.001 0.000 0.269 212 L C 0.197 176.701 176.870 -0.610 0.000 1.179 212 L CA 0.562 55.176 54.840 -0.378 0.000 0.828 212 L CB 0.724 42.572 42.059 -0.352 0.000 1.106 212 L HN 0.320 nan 8.230 nan 0.000 0.467 213 G N 2.574 111.078 108.800 -0.494 0.000 2.321 213 G HA2 0.242 4.203 3.960 0.001 0.000 0.298 213 G HA3 0.242 4.203 3.960 0.001 0.000 0.298 213 G C -1.746 173.007 174.900 -0.246 0.000 1.385 213 G CA -0.707 44.042 45.100 -0.586 0.000 0.856 213 G HN 0.488 nan 8.290 nan 0.000 0.584 214 V N 0.790 120.617 119.914 -0.144 0.000 2.470 214 V HA 0.606 4.727 4.120 0.001 0.000 0.276 214 V C 0.871 176.984 176.094 0.032 0.000 1.040 214 V CA 1.067 63.337 62.300 -0.051 0.000 1.008 214 V CB 0.141 31.938 31.823 -0.044 0.000 0.990 214 V HN 1.822 nan 8.190 nan 0.000 0.477 215 A N 4.026 126.849 122.820 0.004 0.000 2.557 215 A HA 0.523 4.843 4.320 0.001 0.000 0.292 215 A C -0.804 176.758 177.584 -0.035 0.000 1.139 215 A CA -0.682 51.378 52.037 0.038 0.000 0.665 215 A CB 1.034 20.077 19.000 0.072 0.000 1.285 215 A HN 0.649 nan 8.150 nan 0.000 0.433 216 D N 0.138 120.527 120.400 -0.018 0.000 2.399 216 D HA 0.058 4.699 4.640 0.001 0.000 0.241 216 D C 1.506 177.694 176.300 -0.186 0.000 1.133 216 D CA 0.074 54.047 54.000 -0.044 0.000 0.890 216 D CB 0.799 41.642 40.800 0.071 0.000 1.201 216 D HN 0.616 nan 8.370 nan 0.000 0.432 217 R N 2.824 123.227 120.500 -0.161 0.000 2.159 217 R HA -0.213 4.127 4.340 0.001 0.000 0.237 217 R C 1.529 177.667 176.300 -0.269 0.000 1.131 217 R CA 1.232 57.145 56.100 -0.312 0.000 0.982 217 R CB -0.638 29.536 30.300 -0.210 0.000 0.868 217 R HN 0.505 nan 8.270 nan 0.000 0.453 218 Y N 1.673 121.818 120.300 -0.259 0.000 2.569 218 Y HA -0.172 4.378 4.550 -0.001 0.000 0.293 218 Y C 2.653 178.239 175.900 -0.523 0.000 1.144 218 Y CA 1.461 59.398 58.100 -0.271 0.000 1.321 218 Y CB -0.260 38.152 38.460 -0.080 0.000 0.982 218 Y HN 0.240 nan 8.280 nan 0.000 0.558 219 Q N 0.836 120.216 119.800 -0.699 0.000 2.096 219 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 219 Q C 1.233 177.134 176.000 -0.166 0.000 0.982 219 Q CA 2.330 57.814 55.803 -0.532 0.000 0.850 219 Q CB -0.241 28.299 28.738 -0.331 0.000 0.901 219 Q HN 0.333 nan 8.270 nan 0.000 0.422 220 D N -0.575 119.752 120.400 -0.120 0.000 2.149 220 D HA -0.030 4.611 4.640 0.001 0.000 0.206 220 D C 1.816 178.067 176.300 -0.082 0.000 0.967 220 D CA 0.770 54.750 54.000 -0.034 0.000 0.848 220 D CB -0.062 40.805 40.800 0.112 0.000 0.998 220 D HN 0.247 nan 8.370 nan 0.000 0.474 221 I N 1.599 122.079 120.570 -0.150 0.000 2.264 221 I HA -0.205 3.965 4.170 0.001 0.000 0.248 221 I C 2.414 178.510 176.117 -0.034 0.000 1.111 221 I CA 0.730 61.927 61.300 -0.171 0.000 1.382 221 I CB -1.394 36.316 38.000 -0.482 0.000 1.060 221 I HN -0.122 nan 8.210 nan 0.000 0.418 222 A N 1.008 123.860 122.820 0.054 0.000 1.902 222 A HA -0.132 4.188 4.320 0.001 0.000 0.217 222 A C 2.379 180.002 177.584 0.064 0.000 1.181 222 A CA 1.302 53.428 52.037 0.148 0.000 0.623 222 A CB -0.677 18.487 19.000 0.273 0.000 0.818 222 A HN 0.414 nan 8.150 nan 0.000 0.443 223 L N -1.235 119.998 121.223 0.018 0.000 2.131 223 L HA -0.053 4.287 4.340 0.001 0.000 0.206 223 L C 3.060 179.874 176.870 -0.093 0.000 1.087 223 L CA 0.944 55.776 54.840 -0.014 0.000 0.767 223 L CB -0.870 41.185 42.059 -0.006 0.000 0.917 223 L HN 0.420 nan 8.230 nan 0.000 0.441 224 A N 1.094 123.810 122.820 -0.173 0.000 1.877 224 A HA -0.221 4.099 4.320 0.001 0.000 0.216 224 A C 2.472 179.821 177.584 -0.392 0.000 1.186 224 A CA 2.499 54.318 52.037 -0.363 0.000 0.620 224 A CB -1.018 17.628 19.000 -0.591 0.000 0.822 224 A HN 0.525 nan 8.150 nan 0.000 0.443 225 T N -2.030 112.372 114.554 -0.254 0.000 2.821 225 T HA -0.171 4.179 4.350 0.001 0.000 0.267 225 T C 1.985 176.652 174.700 -0.054 0.000 1.046 225 T CA 1.305 63.336 62.100 -0.115 0.000 1.139 225 T CB -0.366 68.533 68.868 0.051 0.000 0.871 225 T HN 0.518 nan 8.240 nan 0.000 0.454 226 R N 1.236 121.715 120.500 -0.035 0.000 2.073 226 R HA -0.156 4.185 4.340 0.001 0.000 0.234 226 R C 2.230 178.512 176.300 -0.030 0.000 1.134 226 R CA 2.097 58.190 56.100 -0.010 0.000 0.952 226 R CB -0.590 29.714 30.300 0.007 0.000 0.850 226 R HN 0.412 nan 8.270 nan 0.000 0.433 227 D N 0.063 120.424 120.400 -0.064 0.000 2.097 227 D HA -0.091 4.550 4.640 0.001 0.000 0.197 227 D C 1.968 178.226 176.300 -0.069 0.000 0.984 227 D CA 1.221 55.181 54.000 -0.067 0.000 0.826 227 D CB 0.003 40.748 40.800 -0.091 0.000 0.973 227 D HN 0.273 nan 8.370 nan 0.000 0.460 228 I N 0.328 120.833 120.570 -0.108 0.000 2.226 228 I HA -0.245 3.925 4.170 0.001 0.000 0.245 228 I C 2.376 178.501 176.117 0.014 0.000 1.100 228 I CA 0.993 62.249 61.300 -0.073 0.000 1.374 228 I CB -0.257 37.665 38.000 -0.130 0.000 1.057 228 I HN 0.032 nan 8.210 nan 0.000 0.413 229 A N 0.487 123.319 122.820 0.020 0.000 1.877 229 A HA -0.262 4.058 4.320 0.001 0.000 0.216 229 A C 2.209 179.818 177.584 0.043 0.000 1.186 229 A CA 2.026 54.096 52.037 0.054 0.000 0.620 229 A CB -0.543 18.483 19.000 0.043 0.000 0.822 229 A HN 0.412 nan 8.150 nan 0.000 0.443 230 E N 0.012 120.222 120.200 0.017 0.000 2.077 230 E HA -0.175 4.175 4.350 0.001 0.000 0.193 230 E C 1.863 178.470 176.600 0.012 0.000 0.989 230 E CA 1.704 58.111 56.400 0.011 0.000 0.800 230 E CB -0.115 29.585 29.700 -0.001 0.000 0.746 230 E HN 0.537 nan 8.360 nan 0.000 0.452 231 E N -0.548 119.653 120.200 0.002 0.000 2.122 231 E HA 0.034 4.384 4.350 0.001 0.000 0.190 231 E C 2.004 178.605 176.600 0.003 0.000 0.977 231 E CA 0.709 57.105 56.400 -0.007 0.000 0.820 231 E CB 0.216 29.898 29.700 -0.030 0.000 0.770 231 E HN 0.368 nan 8.360 nan 0.000 0.462 232 L N -1.277 119.965 121.223 0.032 0.000 2.642 232 L HA 0.342 4.682 4.340 0.001 0.000 0.233 232 L C 0.824 177.846 176.870 0.253 0.000 1.077 232 L CA 0.258 55.142 54.840 0.074 0.000 0.879 232 L CB 0.731 42.776 42.059 -0.024 0.000 1.151 232 L HN 0.056 nan 8.230 nan 0.000 0.495 233 G N -0.825 108.094 108.800 0.199 0.000 2.525 233 G HA2 0.002 3.963 3.960 0.001 0.000 0.685 233 G HA3 0.002 3.963 3.960 0.001 0.000 0.685 233 G C 0.408 175.404 174.900 0.159 0.000 1.285 233 G CA -0.536 44.672 45.100 0.181 0.000 0.849 233 G HN 0.072 nan 8.290 nan 0.000 0.653 234 G N 0.319 109.167 108.800 0.080 0.000 2.442 234 G HA2 -0.065 3.895 3.960 0.001 0.000 0.219 234 G HA3 -0.065 3.895 3.960 0.001 0.000 0.219 234 G C 1.542 176.460 174.900 0.030 0.000 1.141 234 G CA 1.841 46.975 45.100 0.057 0.000 0.763 234 G HN 1.241 nan 8.290 nan 0.000 0.554 235 E N 0.010 120.175 120.200 -0.057 0.000 2.204 235 E HA -0.196 4.154 4.350 0.001 0.000 0.195 235 E C 2.063 178.525 176.600 -0.230 0.000 0.990 235 E CA 0.881 57.161 56.400 -0.200 0.000 0.821 235 E CB -0.675 28.806 29.700 -0.366 0.000 0.750 235 E HN 0.741 nan 8.360 nan 0.000 0.477 236 W N 1.129 122.456 121.300 0.045 0.000 2.576 236 W HA 0.267 4.927 4.660 -0.000 0.000 0.270 236 W C 2.705 179.283 176.519 0.098 0.000 1.255 236 W CA 0.605 57.986 57.345 0.061 0.000 1.314 236 W CB 0.077 29.561 29.460 0.041 0.000 1.101 236 W HN 0.175 nan 8.180 nan 0.000 0.595 237 A N 0.255 123.240 122.820 0.274 0.000 1.969 237 A HA -0.176 4.144 4.320 0.001 0.000 0.218 237 A C 1.626 179.358 177.584 0.247 0.000 1.169 237 A CA 1.883 54.057 52.037 0.228 0.000 0.635 237 A CB -0.588 18.495 19.000 0.137 0.000 0.810 237 A HN 0.125 nan 8.150 nan 0.000 0.445 238 D N -0.642 119.850 120.400 0.153 0.000 2.149 238 D HA -0.107 4.533 4.640 0.001 0.000 0.201 238 D C 2.100 178.469 176.300 0.114 0.000 0.972 238 D CA 1.233 55.298 54.000 0.108 0.000 0.835 238 D CB -0.249 40.570 40.800 0.032 0.000 0.966 238 D HN 0.312 nan 8.370 nan 0.000 0.476 239 R N 0.616 121.194 120.500 0.129 0.000 2.096 239 R HA -0.118 4.222 4.340 0.001 0.000 0.235 239 R C 2.053 178.469 176.300 0.193 0.000 1.127 239 R CA 0.798 56.986 56.100 0.146 0.000 0.968 239 R CB -1.130 29.299 30.300 0.215 0.000 0.861 239 R HN 0.179 nan 8.270 nan 0.000 0.440 240 F N 0.447 120.487 119.950 0.149 0.000 2.095 240 F HA -0.148 4.379 4.527 0.000 0.000 0.298 240 F C 1.617 177.485 175.800 0.115 0.000 1.104 240 F CA 1.639 59.710 58.000 0.119 0.000 1.232 240 F CB -0.384 38.667 39.000 0.085 0.000 0.987 240 F HN 0.039 nan 8.300 nan 0.000 0.475 241 L N -0.492 120.707 121.223 -0.040 0.000 2.012 241 L HA -0.238 4.102 4.340 0.001 0.000 0.210 241 L C 2.446 179.268 176.870 -0.081 0.000 1.073 241 L CA 1.243 56.026 54.840 -0.096 0.000 0.748 241 L CB -0.928 41.182 42.059 0.084 0.000 0.891 241 L HN 0.060 nan 8.230 nan 0.000 0.431 242 V N 0.198 120.093 119.914 -0.032 0.000 2.287 242 V HA -0.308 3.813 4.120 0.001 0.000 0.248 242 V C 2.377 178.429 176.094 -0.071 0.000 1.053 242 V CA 1.810 64.092 62.300 -0.030 0.000 1.027 242 V CB -0.409 31.412 31.823 -0.004 0.000 0.646 242 V HN 0.356 nan 8.190 nan 0.000 0.447 243 L N -1.386 119.786 121.223 -0.085 0.000 2.141 243 L HA -0.185 4.155 4.340 0.001 0.000 0.209 243 L C 2.484 179.248 176.870 -0.177 0.000 1.094 243 L CA 1.788 56.568 54.840 -0.100 0.000 0.763 243 L CB -0.666 41.366 42.059 -0.046 0.000 0.908 243 L HN 0.440 nan 8.230 nan 0.000 0.437 244 Y N 0.954 120.997 120.300 -0.428 0.000 2.314 244 Y HA -0.002 4.548 4.550 -0.001 0.000 0.293 244 Y C 1.466 177.220 175.900 -0.245 0.000 1.129 244 Y CA 1.009 58.841 58.100 -0.447 0.000 1.201 244 Y CB 0.094 38.087 38.460 -0.779 0.000 0.999 244 Y HN 0.165 nan 8.280 nan 0.000 0.541 245 G N 0.567 109.206 108.800 -0.268 0.000 2.247 245 G HA2 -0.117 3.844 3.960 0.001 0.000 0.111 245 G HA3 -0.117 3.844 3.960 0.001 0.000 0.111 245 G C -0.572 174.275 174.900 -0.089 0.000 1.045 245 G CA -0.084 44.873 45.100 -0.240 0.000 0.715 245 G HN 0.263 nan 8.290 nan 0.000 0.485 246 I N 0.717 121.300 120.570 0.021 0.000 2.439 246 I HA 0.546 4.716 4.170 0.001 0.000 0.285 246 I C 1.067 177.222 176.117 0.064 0.000 1.021 246 I CA -0.316 61.035 61.300 0.084 0.000 1.091 246 I CB 1.836 39.929 38.000 0.155 0.000 1.242 246 I HN 0.152 nan 8.210 nan 0.000 0.439 247 A N 4.922 127.777 122.820 0.058 0.000 2.169 247 A HA 0.574 4.894 4.320 0.001 0.000 0.210 247 A C 1.061 178.682 177.584 0.063 0.000 1.168 247 A CA 0.488 52.553 52.037 0.046 0.000 0.813 247 A CB 0.316 19.333 19.000 0.027 0.000 0.861 247 A HN 0.663 nan 8.150 nan 0.000 0.481 248 A N 1.197 124.070 122.820 0.088 0.000 2.893 248 A HA 0.610 4.930 4.320 0.001 0.000 0.333 248 A C -2.781 174.887 177.584 0.141 0.000 1.152 248 A CA -1.237 50.855 52.037 0.092 0.000 0.782 248 A CB -0.302 18.740 19.000 0.070 0.000 1.108 248 A HN 0.145 nan 8.150 nan 0.000 0.469 249 P HA 0.040 nan 4.420 nan 0.000 0.261 249 P C -0.551 176.847 177.300 0.164 0.000 1.183 249 P CA 0.338 63.579 63.100 0.234 0.000 0.761 249 P CB 0.576 32.388 31.700 0.188 0.000 0.785 250 D N 2.346 122.821 120.400 0.125 0.000 2.483 250 D HA 0.050 4.690 4.640 0.001 0.000 0.220 250 D C 0.615 176.865 176.300 -0.084 0.000 1.173 250 D CA 0.133 54.057 54.000 -0.126 0.000 0.964 250 D CB 0.210 40.713 40.800 -0.495 0.000 1.046 250 D HN 0.110 nan 8.370 nan 0.000 0.517 251 S N 2.667 118.373 115.700 0.011 0.000 2.402 251 S HA -0.219 4.252 4.470 0.001 0.000 0.233 251 S C 1.776 176.394 174.600 0.030 0.000 1.030 251 S CA 1.057 59.283 58.200 0.044 0.000 1.003 251 S CB 0.084 63.310 63.200 0.043 0.000 0.813 251 S HN 0.609 nan 8.310 nan 0.000 0.477 252 Q N 0.509 120.302 119.800 -0.011 0.000 2.046 252 Q HA -0.026 4.314 4.340 0.001 0.000 0.200 252 Q C 2.504 178.518 176.000 0.024 0.000 0.975 252 Q CA 1.066 56.867 55.803 -0.003 0.000 0.836 252 Q CB -0.137 28.578 28.738 -0.039 0.000 0.896 252 Q HN 0.460 nan 8.270 nan 0.000 0.428 253 R N 0.218 120.691 120.500 -0.045 0.000 2.092 253 R HA -0.078 4.262 4.340 0.001 0.000 0.231 253 R C 2.295 178.783 176.300 0.314 0.000 1.119 253 R CA 1.009 57.153 56.100 0.073 0.000 0.970 253 R CB -0.241 29.961 30.300 -0.162 0.000 0.864 253 R HN 0.273 nan 8.270 nan 0.000 0.440 254 I N 0.532 121.230 120.570 0.214 0.000 2.127 254 I HA -0.313 3.857 4.170 0.001 0.000 0.241 254 I C 2.569 178.834 176.117 0.246 0.000 1.075 254 I CA 1.471 62.962 61.300 0.317 0.000 1.334 254 I CB -0.449 37.704 38.000 0.255 0.000 1.040 254 I HN 0.225 nan 8.210 nan 0.000 0.405 255 A N 0.421 123.343 122.820 0.170 0.000 1.933 255 A HA -0.268 4.052 4.320 0.001 0.000 0.218 255 A C 2.218 179.879 177.584 0.128 0.000 1.175 255 A CA 1.529 53.648 52.037 0.137 0.000 0.628 255 A CB -0.949 18.116 19.000 0.108 0.000 0.814 255 A HN 0.494 nan 8.150 nan 0.000 0.444 256 F N -0.786 119.151 119.950 -0.021 0.000 2.146 256 F HA -0.141 4.387 4.527 0.002 0.000 0.298 256 F C 1.922 177.609 175.800 -0.188 0.000 1.096 256 F CA 1.548 59.450 58.000 -0.164 0.000 1.275 256 F CB -0.324 38.465 39.000 -0.352 0.000 1.008 256 F HN 0.274 nan 8.300 nan 0.000 0.480 257 Y N 0.142 120.428 120.300 -0.023 0.000 2.516 257 Y HA 0.082 4.631 4.550 -0.001 0.000 0.291 257 Y C 2.382 178.245 175.900 -0.061 0.000 1.131 257 Y CA 0.792 58.829 58.100 -0.105 0.000 1.281 257 Y CB -0.413 38.117 38.460 0.117 0.000 1.013 257 Y HN -0.033 nan 8.280 nan 0.000 0.554 258 R N -0.507 120.065 120.500 0.121 0.000 2.119 258 R HA -0.055 4.286 4.340 0.001 0.000 0.222 258 R C 2.099 178.459 176.300 0.100 0.000 1.088 258 R CA 0.742 56.911 56.100 0.115 0.000 0.984 258 R CB -0.293 30.080 30.300 0.123 0.000 0.884 258 R HN 0.345 nan 8.270 nan 0.000 0.447 259 L N 0.731 121.973 121.223 0.033 0.000 2.072 259 L HA -0.141 4.199 4.340 0.001 0.000 0.205 259 L C 2.164 179.071 176.870 0.061 0.000 1.079 259 L CA 0.831 55.687 54.840 0.026 0.000 0.752 259 L CB -0.139 41.890 42.059 -0.051 0.000 0.906 259 L HN 0.191 nan 8.230 nan 0.000 0.436 260 L N 0.245 121.389 121.223 -0.131 0.000 2.042 260 L HA -0.281 4.060 4.340 0.001 0.000 0.210 260 L C 1.912 179.012 176.870 0.384 0.000 1.076 260 L CA 2.167 57.019 54.840 0.019 0.000 0.749 260 L CB -0.716 41.169 42.059 -0.289 0.000 0.893 260 L HN 0.269 nan 8.230 nan 0.000 0.432 261 D N -0.887 119.657 120.400 0.239 0.000 2.351 261 D HA -0.170 4.470 4.640 0.001 0.000 0.216 261 D C 1.837 178.300 176.300 0.271 0.000 0.968 261 D CA 0.538 54.708 54.000 0.283 0.000 0.899 261 D CB 0.061 40.950 40.800 0.147 0.000 0.907 261 D HN 0.412 nan 8.370 nan 0.000 0.514 262 E N -0.710 119.590 120.200 0.167 0.000 2.268 262 E HA -0.136 4.215 4.350 0.001 0.000 0.195 262 E C 1.172 177.626 176.600 -0.244 0.000 0.995 262 E CA 0.511 56.861 56.400 -0.082 0.000 0.836 262 E CB -0.207 29.318 29.700 -0.292 0.000 0.763 262 E HN 0.505 nan 8.360 nan 0.000 0.491 263 F N -0.877 119.097 119.950 0.039 0.000 2.765 263 F HA 0.168 4.696 4.527 0.002 0.000 0.302 263 F C 0.676 176.237 175.800 -0.400 0.000 1.111 263 F CA 0.081 57.978 58.000 -0.172 0.000 1.359 263 F CB 0.096 38.944 39.000 -0.253 0.000 1.097 263 F HN -0.173 nan 8.300 nan 0.000 0.577 264 F N 0.000 120.019 119.950 0.115 0.000 2.286 264 F HA 0.000 4.527 4.527 0.001 0.000 0.279 264 F CA 0.000 58.042 58.000 0.071 0.000 1.383 264 F CB 0.000 39.043 39.000 0.071 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574