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 1ayw_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 2 P HA 0.592 nan 4.420 nan 0.000 0.325 2 P C -0.987 176.304 177.300 -0.015 0.000 1.382 2 P CA 0.110 63.196 63.100 -0.024 0.000 0.863 2 P CB 0.205 31.889 31.700 -0.026 0.000 2.140 3 D N 0.043 120.448 120.400 0.008 0.000 2.494 3 D HA 0.458 5.098 4.640 -0.000 0.000 0.217 3 D C -0.722 175.674 176.300 0.160 0.000 1.153 3 D CA 0.187 54.238 54.000 0.084 0.000 0.954 3 D CB -0.042 40.797 40.800 0.065 0.000 1.034 3 D HN 0.129 nan 8.370 nan 0.000 0.518 4 S N 0.608 116.301 115.700 -0.012 0.000 2.541 4 S HA 0.689 5.159 4.470 -0.000 0.000 0.280 4 S C -1.241 173.072 174.600 -0.478 0.000 1.112 4 S CA -0.822 57.243 58.200 -0.225 0.000 0.925 4 S CB 2.412 65.515 63.200 -0.161 0.000 1.067 4 S HN 0.166 nan 8.310 nan 0.000 0.479 5 V N 2.337 121.765 119.914 -0.811 0.000 2.711 5 V HA 0.615 4.735 4.120 -0.000 0.000 0.304 5 V C -2.095 173.621 176.094 -0.630 0.000 1.097 5 V CA -0.483 61.358 62.300 -0.764 0.000 0.906 5 V CB 2.054 33.334 31.823 -0.904 0.000 1.015 5 V HN 0.927 nan 8.190 nan 0.000 0.427 6 D N 4.529 124.618 120.400 -0.519 0.000 2.542 6 D HA 0.348 4.988 4.640 -0.000 0.000 0.252 6 D C -0.083 176.000 176.300 -0.362 0.000 1.222 6 D CA -0.210 53.596 54.000 -0.323 0.000 0.895 6 D CB 1.449 42.132 40.800 -0.195 0.000 1.207 6 D HN 0.495 nan 8.370 nan 0.000 0.558 7 Y N 2.188 122.396 120.300 -0.153 0.000 2.571 7 Y HA 0.065 4.615 4.550 -0.000 0.000 0.294 7 Y C 2.251 178.123 175.900 -0.046 0.000 1.141 7 Y CA 0.554 58.546 58.100 -0.180 0.000 1.308 7 Y CB 0.154 38.513 38.460 -0.167 0.000 1.002 7 Y HN 0.297 nan 8.280 nan 0.000 0.551 8 R N 0.371 120.917 120.500 0.077 0.000 2.073 8 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 8 R C 1.949 178.269 176.300 0.034 0.000 1.134 8 R CA 1.659 57.793 56.100 0.056 0.000 0.952 8 R CB -0.236 30.026 30.300 -0.063 0.000 0.850 8 R HN 0.280 nan 8.270 nan 0.000 0.433 9 K N 0.488 120.873 120.400 -0.024 0.000 2.209 9 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 9 K C 1.866 178.473 176.600 0.013 0.000 1.048 9 K CA 0.948 57.220 56.287 -0.024 0.000 0.940 9 K CB 0.114 32.573 32.500 -0.068 0.000 0.729 9 K HN 0.054 nan 8.250 nan 0.000 0.451 10 K N -0.638 119.777 120.400 0.026 0.000 2.296 10 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 10 K C 1.217 177.985 176.600 0.280 0.000 1.048 10 K CA 1.081 57.435 56.287 0.111 0.000 0.966 10 K CB 0.414 32.905 32.500 -0.016 0.000 0.754 10 K HN 0.393 nan 8.250 nan 0.000 0.466 11 G N 0.892 109.850 108.800 0.263 0.000 2.134 11 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.209 11 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.209 11 G C 0.327 175.406 174.900 0.297 0.000 0.993 11 G CA -0.081 45.160 45.100 0.236 0.000 0.669 11 G HN 0.223 nan 8.290 nan 0.000 0.519 12 Y N -0.191 120.174 120.300 0.108 0.000 2.482 12 Y HA 0.435 4.985 4.550 -0.000 0.000 0.270 12 Y C 1.413 177.350 175.900 0.063 0.000 1.152 12 Y CA -0.141 58.000 58.100 0.069 0.000 1.292 12 Y CB 0.668 39.157 38.460 0.048 0.000 1.070 12 Y HN 0.191 nan 8.280 nan 0.000 0.528 13 V N 0.927 120.994 119.914 0.254 0.000 2.495 13 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 13 V C 0.311 176.504 176.094 0.165 0.000 1.031 13 V CA -1.088 61.335 62.300 0.205 0.000 0.871 13 V CB 1.414 33.393 31.823 0.260 0.000 0.988 13 V HN 0.208 nan 8.190 nan 0.000 0.432 14 T N 3.211 117.842 114.554 0.130 0.000 2.824 14 T HA 0.541 4.891 4.350 -0.000 0.000 0.277 14 T C -2.564 172.208 174.700 0.120 0.000 0.975 14 T CA -1.881 60.282 62.100 0.105 0.000 0.966 14 T CB 0.993 69.905 68.868 0.074 0.000 1.054 14 T HN 0.446 nan 8.240 nan 0.000 0.533 15 P HA 0.199 nan 4.420 nan 0.000 0.267 15 P C -0.548 176.797 177.300 0.075 0.000 1.200 15 P CA -0.465 62.697 63.100 0.104 0.000 0.772 15 P CB 0.241 31.992 31.700 0.085 0.000 0.855 16 V N 4.494 124.445 119.914 0.062 0.000 2.529 16 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 16 V C 0.891 176.977 176.094 -0.014 0.000 1.028 16 V CA 0.490 62.777 62.300 -0.022 0.000 1.074 16 V CB -0.136 31.653 31.823 -0.057 0.000 0.958 16 V HN 0.477 nan 8.190 nan 0.000 0.481 17 K N 3.468 123.827 120.400 -0.068 0.000 2.267 17 K HA 0.465 4.785 4.320 -0.000 0.000 0.236 17 K C -0.253 176.218 176.600 -0.215 0.000 1.030 17 K CA -0.900 55.331 56.287 -0.093 0.000 0.930 17 K CB 0.804 33.285 32.500 -0.032 0.000 1.182 17 K HN 0.575 nan 8.250 nan 0.000 0.474 18 N N 1.475 120.039 118.700 -0.226 0.000 2.410 18 N HA 0.036 4.776 4.740 -0.000 0.000 0.287 18 N C 0.422 175.762 175.510 -0.283 0.000 1.044 18 N CA -0.107 52.830 53.050 -0.189 0.000 0.881 18 N CB 1.452 39.929 38.487 -0.015 0.000 1.405 18 N HN 0.525 nan 8.380 nan 0.000 0.490 19 Q N 2.663 122.220 119.800 -0.405 0.000 2.291 19 Q HA 0.144 4.484 4.340 -0.000 0.000 0.205 19 Q C 1.017 177.105 176.000 0.146 0.000 0.970 19 Q CA 0.957 56.626 55.803 -0.223 0.000 0.876 19 Q CB 0.005 28.629 28.738 -0.191 0.000 0.935 19 Q HN 0.762 nan 8.270 nan 0.000 0.455 20 G N 0.970 109.809 108.800 0.066 0.000 2.509 20 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 20 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 20 G C 0.312 175.222 174.900 0.016 0.000 1.152 20 G CA 0.197 45.330 45.100 0.055 0.000 0.951 20 G HN 0.258 nan 8.290 nan 0.000 0.559 21 Q N -0.386 119.426 119.800 0.020 0.000 2.319 21 Q HA 0.215 4.555 4.340 -0.000 0.000 0.209 21 Q C 1.319 177.336 176.000 0.028 0.000 0.884 21 Q CA 0.636 56.439 55.803 -0.001 0.000 0.938 21 Q CB 0.317 29.048 28.738 -0.013 0.000 1.098 21 Q HN 0.728 nan 8.270 nan 0.000 0.517 22 c N 0.602 119.244 118.600 0.070 0.000 2.536 22 c HA 0.639 5.209 4.570 -0.000 0.000 0.396 22 c C 1.409 175.581 174.090 0.135 0.000 1.279 22 c CA -0.361 56.029 56.329 0.101 0.000 2.148 22 c CB 0.365 42.951 42.510 0.126 0.000 2.584 22 c HN 0.544 nan 8.230 nan 0.000 0.579 23 G N 3.795 112.676 108.800 0.135 0.000 3.717 23 G HA2 0.276 4.236 3.960 -0.000 0.000 0.258 23 G HA3 0.276 4.236 3.960 -0.000 0.000 0.258 23 G C 0.709 175.734 174.900 0.207 0.000 1.088 23 G CA 0.291 45.488 45.100 0.162 0.000 1.737 23 G HN 1.116 nan 8.290 nan 0.000 0.648 24 S N -0.944 114.848 115.700 0.153 0.000 2.573 24 S HA -0.020 4.450 4.470 -0.000 0.000 0.244 24 S C 2.011 176.540 174.600 -0.117 0.000 0.984 24 S CA 0.064 58.215 58.200 -0.082 0.000 1.001 24 S CB -0.893 62.331 63.200 0.041 0.000 0.788 24 S HN 0.722 nan 8.310 nan 0.000 0.456 25 C N 0.414 119.739 119.300 0.041 0.000 2.419 25 C HA 0.021 4.481 4.460 -0.000 0.000 0.283 25 C C 2.522 177.460 174.990 -0.087 0.000 1.373 25 C CA 0.163 59.183 59.018 0.004 0.000 1.781 25 C CB -1.901 25.886 27.740 0.079 0.000 1.886 25 C HN 0.907 nan 8.230 nan 0.000 0.520 26 W N 2.041 123.310 121.300 -0.052 0.000 2.418 26 W HA 0.183 4.843 4.660 -0.000 0.000 0.292 26 W C 2.180 178.620 176.519 -0.132 0.000 1.213 26 W CA 0.973 58.243 57.345 -0.126 0.000 1.283 26 W CB -1.426 27.935 29.460 -0.164 0.000 1.119 26 W HN 0.405 nan 8.180 nan 0.000 0.542 27 A N 0.932 123.006 122.820 -1.244 0.000 1.930 27 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 27 A C 1.883 179.069 177.584 -0.663 0.000 1.175 27 A CA 1.388 52.722 52.037 -1.171 0.000 0.627 27 A CB -1.340 16.734 19.000 -1.543 0.000 0.815 27 A HN 0.219 nan 8.150 nan 0.000 0.443 28 F N -0.065 119.591 119.950 -0.490 0.000 2.146 28 F HA -0.111 4.416 4.527 0.000 0.000 0.298 28 F C 2.978 178.640 175.800 -0.231 0.000 1.096 28 F CA 1.547 59.340 58.000 -0.346 0.000 1.275 28 F CB -0.379 38.415 39.000 -0.344 0.000 1.008 28 F HN 0.271 nan 8.300 nan 0.000 0.480 29 S N -0.608 115.065 115.700 -0.045 0.000 2.382 29 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 29 S C 2.264 176.876 174.600 0.020 0.000 1.027 29 S CA 1.817 59.996 58.200 -0.035 0.000 0.991 29 S CB -0.464 62.697 63.200 -0.065 0.000 0.823 29 S HN 0.303 nan 8.310 nan 0.000 0.469 30 S N 0.661 116.348 115.700 -0.020 0.000 2.355 30 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 30 S C 1.895 176.595 174.600 0.167 0.000 1.031 30 S CA 1.215 59.460 58.200 0.074 0.000 0.993 30 S CB -0.644 62.477 63.200 -0.133 0.000 0.859 30 S HN 0.397 nan 8.310 nan 0.000 0.453 31 V N 1.900 121.812 119.914 -0.003 0.000 2.392 31 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 31 V C 2.545 178.657 176.094 0.030 0.000 1.059 31 V CA 1.995 64.282 62.300 -0.021 0.000 1.051 31 V CB -1.373 30.349 31.823 -0.168 0.000 0.658 31 V HN 0.604 nan 8.190 nan 0.000 0.455 32 G N -0.801 108.021 108.800 0.037 0.000 2.440 32 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 32 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 32 G C 1.773 176.718 174.900 0.075 0.000 1.154 32 G CA 1.102 46.235 45.100 0.055 0.000 0.767 32 G HN 0.625 nan 8.290 nan 0.000 0.552 33 A N 0.780 123.675 122.820 0.124 0.000 1.845 33 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 33 A C 2.467 180.087 177.584 0.060 0.000 1.195 33 A CA 1.464 53.576 52.037 0.124 0.000 0.616 33 A CB -0.625 18.529 19.000 0.257 0.000 0.832 33 A HN 0.339 nan 8.150 nan 0.000 0.443 34 L N -0.566 120.712 121.223 0.093 0.000 2.021 34 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 34 L C 2.674 179.547 176.870 0.006 0.000 1.074 34 L CA 2.077 56.941 54.840 0.039 0.000 0.760 34 L CB -0.791 41.319 42.059 0.085 0.000 0.889 34 L HN 0.513 nan 8.230 nan 0.000 0.433 35 E N -0.154 120.056 120.200 0.015 0.000 2.085 35 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 35 E C 2.226 178.806 176.600 -0.034 0.000 0.994 35 E CA 1.092 57.490 56.400 -0.004 0.000 0.801 35 E CB -0.391 29.319 29.700 0.016 0.000 0.743 35 E HN 0.601 nan 8.360 nan 0.000 0.453 36 G N 0.952 109.744 108.800 -0.014 0.000 2.422 36 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 36 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 36 G C 1.560 176.392 174.900 -0.114 0.000 1.146 36 G CA 0.450 45.536 45.100 -0.022 0.000 0.769 36 G HN 0.081 nan 8.290 nan 0.000 0.547 37 Q N -0.434 119.311 119.800 -0.090 0.000 2.137 37 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 37 Q C 2.558 178.482 176.000 -0.127 0.000 0.960 37 Q CA 0.465 56.207 55.803 -0.102 0.000 0.847 37 Q CB -0.552 28.144 28.738 -0.070 0.000 0.915 37 Q HN 0.464 nan 8.270 nan 0.000 0.448 38 L N 1.356 122.515 121.223 -0.106 0.000 2.187 38 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 38 L C 2.153 178.933 176.870 -0.151 0.000 1.100 38 L CA 1.729 56.511 54.840 -0.096 0.000 0.765 38 L CB -0.292 41.731 42.059 -0.059 0.000 0.904 38 L HN 0.005 nan 8.230 nan 0.000 0.437 39 K N -0.173 120.074 120.400 -0.256 0.000 2.044 39 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 39 K C 2.178 178.520 176.600 -0.430 0.000 1.049 39 K CA 1.424 57.487 56.287 -0.373 0.000 0.945 39 K CB -0.230 31.918 32.500 -0.588 0.000 0.724 39 K HN 0.068 nan 8.250 nan 0.000 0.440 40 K N 0.608 120.707 120.400 -0.503 0.000 2.089 40 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 40 K C 1.529 178.056 176.600 -0.121 0.000 1.048 40 K CA 1.742 57.866 56.287 -0.271 0.000 0.926 40 K CB 0.027 32.463 32.500 -0.107 0.000 0.714 40 K HN 0.047 nan 8.250 nan 0.000 0.448 41 K N -1.239 119.096 120.400 -0.109 0.000 2.108 41 K HA 0.096 4.416 4.320 -0.000 0.000 0.204 41 K C 2.261 178.827 176.600 -0.056 0.000 1.036 41 K CA 1.577 57.828 56.287 -0.061 0.000 0.965 41 K CB -0.772 31.700 32.500 -0.047 0.000 0.804 41 K HN 0.099 nan 8.250 nan 0.000 0.454 42 T N 0.115 114.629 114.554 -0.067 0.000 2.951 42 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 42 T C 1.288 175.957 174.700 -0.052 0.000 1.073 42 T CA 1.323 63.393 62.100 -0.051 0.000 1.134 42 T CB -0.268 68.571 68.868 -0.048 0.000 0.884 42 T HN 0.546 nan 8.240 nan 0.000 0.479 43 G N 1.345 110.098 108.800 -0.078 0.000 2.184 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 43 G C 0.026 174.892 174.900 -0.055 0.000 0.975 43 G CA 0.253 45.316 45.100 -0.063 0.000 0.642 43 G HN 0.517 nan 8.290 nan 0.000 0.536 44 K N -0.633 119.730 120.400 -0.061 0.000 2.422 44 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 44 K C -0.931 175.637 176.600 -0.053 0.000 0.933 44 K CA -0.991 55.272 56.287 -0.041 0.000 0.798 44 K CB 2.453 34.940 32.500 -0.023 0.000 1.238 44 K HN 0.085 nan 8.250 nan 0.000 0.428 45 L N 2.967 124.169 121.223 -0.036 0.000 2.344 45 L HA 0.650 4.990 4.340 -0.000 0.000 0.272 45 L C -1.557 175.309 176.870 -0.006 0.000 1.035 45 L CA -0.702 54.120 54.840 -0.030 0.000 0.807 45 L CB 1.329 43.381 42.059 -0.011 0.000 1.237 45 L HN 0.571 nan 8.230 nan 0.000 0.442 46 L N 2.749 123.972 121.223 -0.001 0.000 2.506 46 L HA 0.469 4.809 4.340 -0.000 0.000 0.257 46 L C -1.184 175.695 176.870 0.016 0.000 0.964 46 L CA -0.324 54.523 54.840 0.011 0.000 0.836 46 L CB 2.199 44.264 42.059 0.010 0.000 1.384 46 L HN 0.668 nan 8.230 nan 0.000 0.410 47 N N 3.835 122.549 118.700 0.023 0.000 2.420 47 N HA 0.478 5.218 4.740 -0.000 0.000 0.262 47 N C -0.825 174.691 175.510 0.009 0.000 1.144 47 N CA -0.125 52.937 53.050 0.020 0.000 0.952 47 N CB 0.483 38.988 38.487 0.030 0.000 1.081 47 N HN 0.415 nan 8.380 nan 0.000 0.480 48 L N 0.558 121.775 121.223 -0.010 0.000 2.439 48 L HA 0.334 4.674 4.340 -0.000 0.000 0.259 48 L C 0.825 177.650 176.870 -0.075 0.000 1.129 48 L CA -0.704 54.124 54.840 -0.020 0.000 0.803 48 L CB 1.124 43.173 42.059 -0.016 0.000 1.161 48 L HN 0.436 nan 8.230 nan 0.000 0.462 49 S N 1.097 116.754 115.700 -0.071 0.000 2.439 49 S HA 0.256 4.726 4.470 -0.000 0.000 0.282 49 S C -1.817 172.596 174.600 -0.313 0.000 1.170 49 S CA -1.336 56.772 58.200 -0.153 0.000 1.054 49 S CB 0.945 64.090 63.200 -0.092 0.000 0.956 49 S HN 0.324 nan 8.310 nan 0.000 0.490 50 P HA 0.023 nan 4.420 nan 0.000 0.226 50 P C 1.341 178.299 177.300 -0.570 0.000 1.161 50 P CA 0.278 62.899 63.100 -0.799 0.000 0.804 50 P CB 0.222 30.903 31.700 -1.698 0.000 0.829 51 Q N 0.595 120.203 119.800 -0.320 0.000 2.050 51 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 51 Q C 2.065 177.739 176.000 -0.543 0.000 0.980 51 Q CA 1.875 57.550 55.803 -0.212 0.000 0.840 51 Q CB -1.239 27.452 28.738 -0.079 0.000 0.898 51 Q HN 0.185 nan 8.270 nan 0.000 0.424 52 N N -1.012 117.174 118.700 -0.856 0.000 2.060 52 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 52 N C 1.674 176.966 175.510 -0.363 0.000 1.028 52 N CA 1.389 53.939 53.050 -0.834 0.000 0.861 52 N CB -0.122 38.117 38.487 -0.414 0.000 1.029 52 N HN 0.297 nan 8.380 nan 0.000 0.428 53 L N 0.376 121.413 121.223 -0.311 0.000 1.994 53 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 53 L C 2.502 179.299 176.870 -0.123 0.000 1.071 53 L CA 0.889 55.592 54.840 -0.227 0.000 0.745 53 L CB -0.735 41.163 42.059 -0.269 0.000 0.892 53 L HN 0.101 nan 8.230 nan 0.000 0.431 54 V N 0.365 120.154 119.914 -0.209 0.000 2.278 54 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 54 V C 2.045 178.161 176.094 0.036 0.000 1.062 54 V CA 2.235 64.529 62.300 -0.009 0.000 1.038 54 V CB -0.531 31.254 31.823 -0.063 0.000 0.646 54 V HN 0.494 nan 8.190 nan 0.000 0.447 55 D N -1.416 118.956 120.400 -0.047 0.000 2.249 55 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 55 D C 1.836 178.118 176.300 -0.030 0.000 0.962 55 D CA 1.327 55.331 54.000 0.007 0.000 0.860 55 D CB -0.093 40.767 40.800 0.100 0.000 0.955 55 D HN 0.541 nan 8.370 nan 0.000 0.505 56 c N 0.053 118.556 118.600 -0.162 0.000 2.935 56 c HA 0.187 4.757 4.570 -0.000 0.000 0.308 56 c C 1.272 175.068 174.090 -0.490 0.000 1.263 56 c CA -0.427 55.718 56.329 -0.306 0.000 1.738 56 c CB 0.023 42.297 42.510 -0.394 0.000 2.237 56 c HN -0.029 nan 8.230 nan 0.000 0.600 57 V N 3.043 122.685 119.914 -0.454 0.000 2.157 57 V HA 0.026 4.146 4.120 -0.000 0.000 0.241 57 V C 1.313 177.301 176.094 -0.178 0.000 1.349 57 V CA 0.698 62.796 62.300 -0.337 0.000 1.319 57 V CB -0.856 30.853 31.823 -0.190 0.000 1.421 57 V HN 0.548 nan 8.190 nan 0.000 0.501 58 S N 2.762 118.386 115.700 -0.127 0.000 2.441 58 S HA -0.230 4.240 4.470 -0.000 0.000 0.242 58 S C 1.748 176.295 174.600 -0.088 0.000 1.018 58 S CA 1.583 59.737 58.200 -0.077 0.000 0.988 58 S CB -0.087 63.091 63.200 -0.036 0.000 0.778 58 S HN 0.831 nan 8.310 nan 0.000 0.498 59 E N 1.040 121.175 120.200 -0.109 0.000 2.427 59 E HA 0.136 4.486 4.350 -0.000 0.000 0.196 59 E C 0.420 176.914 176.600 -0.178 0.000 1.028 59 E CA 0.224 56.555 56.400 -0.115 0.000 0.864 59 E CB -0.021 29.619 29.700 -0.100 0.000 0.813 59 E HN 0.583 nan 8.360 nan 0.000 0.514 60 N N -0.297 118.243 118.700 -0.267 0.000 2.518 60 N HA 0.130 4.870 4.740 -0.000 0.000 0.284 60 N C -0.442 174.921 175.510 -0.246 0.000 1.230 60 N CA -0.608 52.191 53.050 -0.417 0.000 0.941 60 N CB 0.899 38.826 38.487 -0.932 0.000 1.219 60 N HN -0.168 nan 8.380 nan 0.000 0.560 61 D N 0.001 120.262 120.400 -0.231 0.000 2.460 61 D HA 0.195 4.835 4.640 -0.000 0.000 0.229 61 D C 1.083 177.402 176.300 0.032 0.000 1.170 61 D CA 0.047 53.997 54.000 -0.083 0.000 0.827 61 D CB -0.489 40.263 40.800 -0.081 0.000 0.973 61 D HN 0.797 nan 8.370 nan 0.000 0.496 62 G N 0.455 109.329 108.800 0.124 0.000 2.646 62 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.324 62 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.324 62 G C 1.441 176.527 174.900 0.310 0.000 1.195 62 G CA 0.512 45.758 45.100 0.244 0.000 0.976 62 G HN 0.429 nan 8.290 nan 0.000 0.546 63 c N 2.207 120.913 118.600 0.177 0.000 2.576 63 c HA 0.447 5.017 4.570 -0.000 0.000 0.267 63 c C 2.727 176.902 174.090 0.142 0.000 1.364 63 c CA 0.916 57.342 56.329 0.162 0.000 1.723 63 c CB -1.174 41.393 42.510 0.095 0.000 1.778 63 c HN 1.005 nan 8.230 nan 0.000 0.572 64 G N -0.271 108.598 108.800 0.115 0.000 2.683 64 G HA2 0.474 4.434 3.960 -0.000 0.000 0.213 64 G HA3 0.474 4.434 3.960 -0.000 0.000 0.213 64 G C 0.660 175.588 174.900 0.046 0.000 1.142 64 G CA 0.953 46.087 45.100 0.057 0.000 0.793 64 G HN 0.809 nan 8.290 nan 0.000 0.534 65 G N -2.427 106.437 108.800 0.106 0.000 2.353 65 G HA2 0.539 4.499 3.960 -0.000 0.000 0.424 65 G HA3 0.539 4.499 3.960 -0.000 0.000 0.424 65 G C -0.335 174.257 174.900 -0.514 0.000 1.320 65 G CA -0.164 44.936 45.100 0.001 0.000 0.995 65 G HN 1.568 nan 8.290 nan 0.000 0.580 66 G N -1.881 106.365 108.800 -0.924 0.000 2.328 66 G HA2 0.649 4.609 3.960 -0.000 0.000 0.295 66 G HA3 0.649 4.609 3.960 -0.000 0.000 0.295 66 G C -1.764 172.532 174.900 -1.007 0.000 1.413 66 G CA -0.525 43.768 45.100 -1.346 0.000 0.817 66 G HN 1.138 nan 8.290 nan 0.000 0.546 67 Y N -0.198 119.724 120.300 -0.629 0.000 2.420 67 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 67 Y C 1.711 177.416 175.900 -0.325 0.000 1.094 67 Y CA -0.860 57.031 58.100 -0.349 0.000 1.126 67 Y CB 2.000 40.283 38.460 -0.293 0.000 1.217 67 Y HN 0.421 nan 8.280 nan 0.000 0.462 68 M N 0.119 119.657 119.600 -0.104 0.000 2.175 68 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 68 M C 2.105 177.940 176.300 -0.775 0.000 1.063 68 M CA 1.986 57.050 55.300 -0.393 0.000 1.119 68 M CB -0.881 31.505 32.600 -0.356 0.000 1.377 68 M HN 0.870 nan 8.290 nan 0.000 0.415 69 T N -1.740 112.495 114.554 -0.531 0.000 2.759 69 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 69 T C 1.656 176.011 174.700 -0.576 0.000 1.042 69 T CA 1.967 63.629 62.100 -0.731 0.000 1.140 69 T CB -0.992 67.496 68.868 -0.632 0.000 0.864 69 T HN 0.511 nan 8.240 nan 0.000 0.455 70 N N 1.516 120.006 118.700 -0.351 0.000 2.188 70 N HA 0.091 4.831 4.740 -0.000 0.000 0.184 70 N C 2.293 177.726 175.510 -0.129 0.000 1.018 70 N CA 0.802 53.725 53.050 -0.212 0.000 0.858 70 N CB -0.290 38.072 38.487 -0.209 0.000 0.989 70 N HN 0.547 nan 8.380 nan 0.000 0.426 71 A N 1.000 123.712 122.820 -0.179 0.000 1.873 71 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 71 A C 1.648 179.285 177.584 0.088 0.000 1.186 71 A CA 1.105 53.143 52.037 0.002 0.000 0.616 71 A CB -0.724 18.288 19.000 0.019 0.000 0.823 71 A HN 0.144 nan 8.150 nan 0.000 0.442 72 F N -0.166 119.792 119.950 0.014 0.000 2.069 72 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 72 F C 2.561 178.394 175.800 0.055 0.000 1.113 72 F CA 1.562 59.572 58.000 0.016 0.000 1.214 72 F CB -1.349 37.618 39.000 -0.054 0.000 0.978 72 F HN 0.264 nan 8.300 nan 0.000 0.474 73 Q N -0.569 119.360 119.800 0.215 0.000 2.152 73 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 73 Q C 2.115 178.202 176.000 0.145 0.000 0.985 73 Q CA 1.863 57.784 55.803 0.197 0.000 0.863 73 Q CB -0.813 28.014 28.738 0.148 0.000 0.904 73 Q HN 0.551 nan 8.270 nan 0.000 0.422 74 Y N -0.770 119.551 120.300 0.035 0.000 2.163 74 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 74 Y C 1.831 177.730 175.900 -0.002 0.000 1.136 74 Y CA 1.623 59.725 58.100 0.005 0.000 1.147 74 Y CB -0.428 38.027 38.460 -0.008 0.000 0.987 74 Y HN -0.023 nan 8.280 nan 0.000 0.509 75 V N 1.405 121.227 119.914 -0.154 0.000 2.392 75 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 75 V C 2.479 178.452 176.094 -0.202 0.000 1.059 75 V CA 2.308 64.458 62.300 -0.250 0.000 1.051 75 V CB -0.881 30.961 31.823 0.032 0.000 0.658 75 V HN 0.547 nan 8.190 nan 0.000 0.455 76 Q N 0.600 120.356 119.800 -0.073 0.000 1.990 76 Q HA -0.258 4.082 4.340 -0.000 0.000 0.200 76 Q C 2.470 178.414 176.000 -0.093 0.000 0.980 76 Q CA 2.095 57.873 55.803 -0.043 0.000 0.832 76 Q CB -0.204 28.556 28.738 0.037 0.000 0.897 76 Q HN 0.626 nan 8.270 nan 0.000 0.427 77 K N 0.155 120.499 120.400 -0.093 0.000 2.074 77 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 77 K C 1.705 178.205 176.600 -0.166 0.000 1.048 77 K CA 1.902 58.133 56.287 -0.093 0.000 0.926 77 K CB -0.208 32.264 32.500 -0.047 0.000 0.713 77 K HN 0.144 nan 8.250 nan 0.000 0.444 78 N N 0.384 118.875 118.700 -0.348 0.000 2.409 78 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 78 N C -0.670 174.669 175.510 -0.286 0.000 1.032 78 N CA 0.498 53.289 53.050 -0.431 0.000 0.898 78 N CB 0.161 38.069 38.487 -0.965 0.000 0.971 78 N HN 0.175 nan 8.380 nan 0.000 0.441 79 R N -1.037 119.332 120.500 -0.218 0.000 3.125 79 R HA -0.090 4.250 4.340 -0.000 0.000 0.258 79 R C -0.344 175.915 176.300 -0.069 0.000 0.968 79 R CA 0.418 56.456 56.100 -0.104 0.000 0.656 79 R CB -2.058 28.213 30.300 -0.048 0.000 1.251 79 R HN 0.463 nan 8.270 nan 0.000 0.428 80 G N -0.061 108.679 108.800 -0.100 0.000 2.348 80 G HA2 0.242 4.202 3.960 -0.000 0.000 0.606 80 G HA3 0.242 4.202 3.960 -0.000 0.000 0.606 80 G C -1.167 173.737 174.900 0.007 0.000 1.466 80 G CA -0.545 44.563 45.100 0.013 0.000 0.950 80 G HN 0.251 nan 8.290 nan 0.000 0.657 81 I N 0.894 121.549 120.570 0.141 0.000 2.619 81 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 81 I C -0.893 175.378 176.117 0.257 0.000 1.100 81 I CA -1.025 60.400 61.300 0.208 0.000 1.043 81 I CB 1.824 39.897 38.000 0.123 0.000 1.239 81 I HN 0.539 nan 8.210 nan 0.000 0.420 82 D N 4.688 125.293 120.400 0.341 0.000 2.357 82 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 82 D C 0.059 176.442 176.300 0.138 0.000 1.153 82 D CA 0.182 54.323 54.000 0.235 0.000 0.918 82 D CB 1.302 42.289 40.800 0.313 0.000 1.181 82 D HN 0.571 nan 8.370 nan 0.000 0.435 83 S N 0.304 116.066 115.700 0.103 0.000 2.614 83 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 83 S C 1.142 175.792 174.600 0.082 0.000 1.303 83 S CA -0.631 57.611 58.200 0.069 0.000 1.000 83 S CB 1.655 64.886 63.200 0.053 0.000 0.935 83 S HN 0.447 nan 8.310 nan 0.000 0.551 84 E N 1.111 121.345 120.200 0.057 0.000 2.023 84 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 84 E C 1.515 178.174 176.600 0.098 0.000 1.003 84 E CA 2.095 58.535 56.400 0.067 0.000 0.809 84 E CB -0.688 29.042 29.700 0.051 0.000 0.755 84 E HN 0.843 nan 8.360 nan 0.000 0.449 85 D N -0.514 119.931 120.400 0.075 0.000 2.172 85 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 85 D C 1.723 178.065 176.300 0.071 0.000 0.999 85 D CA 1.993 56.033 54.000 0.067 0.000 0.856 85 D CB -0.448 40.380 40.800 0.047 0.000 0.934 85 D HN 0.293 nan 8.370 nan 0.000 0.453 86 A N -1.442 121.424 122.820 0.078 0.000 1.968 86 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 86 A C 0.625 178.273 177.584 0.107 0.000 1.169 86 A CA 0.873 52.949 52.037 0.064 0.000 0.638 86 A CB -0.283 18.749 19.000 0.052 0.000 0.812 86 A HN 0.390 nan 8.150 nan 0.000 0.446 87 Y N -0.140 120.176 120.300 0.026 0.000 2.609 87 Y HA 0.449 4.999 4.550 -0.000 0.000 0.350 87 Y C -3.117 172.814 175.900 0.051 0.000 1.050 87 Y CA -3.709 54.414 58.100 0.039 0.000 1.290 87 Y CB 0.988 39.486 38.460 0.063 0.000 1.094 87 Y HN 0.028 nan 8.280 nan 0.000 0.583 88 P HA 0.023 nan 4.420 nan 0.000 0.270 88 P C -1.319 176.133 177.300 0.253 0.000 1.223 88 P CA 0.232 63.466 63.100 0.224 0.000 0.785 88 P CB 0.591 32.379 31.700 0.147 0.000 0.923 89 Y N 2.281 122.623 120.300 0.069 0.000 2.327 89 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 89 Y C 0.962 176.904 175.900 0.070 0.000 1.035 89 Y CA -0.180 57.945 58.100 0.042 0.000 1.165 89 Y CB 0.650 39.139 38.460 0.048 0.000 1.181 89 Y HN 0.144 nan 8.280 nan 0.000 0.494 90 V N 2.124 121.795 119.914 -0.406 0.000 3.556 90 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 90 V C 0.972 176.794 176.094 -0.454 0.000 1.422 90 V CA 0.395 62.517 62.300 -0.296 0.000 1.038 90 V CB 0.068 31.817 31.823 -0.123 0.000 0.850 90 V HN 1.279 nan 8.190 nan 0.000 0.437 91 G N 1.105 109.336 108.800 -0.948 0.000 2.182 91 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 91 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 91 G C -0.122 174.634 174.900 -0.240 0.000 1.042 91 G CA 0.649 45.382 45.100 -0.612 0.000 0.775 91 G HN 1.340 nan 8.290 nan 0.000 0.501 92 Q N -1.772 117.908 119.800 -0.201 0.000 2.594 92 Q HA 0.597 4.937 4.340 -0.000 0.000 0.278 92 Q C -0.843 175.132 176.000 -0.041 0.000 0.961 92 Q CA -1.167 54.591 55.803 -0.075 0.000 0.844 92 Q CB 0.831 29.534 28.738 -0.059 0.000 1.475 92 Q HN 0.223 nan 8.270 nan 0.000 0.389 93 E N 1.068 121.267 120.200 -0.001 0.000 2.398 93 E HA 0.294 4.644 4.350 -0.000 0.000 0.263 93 E C -0.582 176.029 176.600 0.018 0.000 1.046 93 E CA 0.243 56.654 56.400 0.019 0.000 0.908 93 E CB 0.652 30.370 29.700 0.030 0.000 0.963 93 E HN 0.567 nan 8.360 nan 0.000 0.431 94 E N -0.216 120.007 120.200 0.038 0.000 2.442 94 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 94 E C -1.192 175.447 176.600 0.064 0.000 1.082 94 E CA -1.038 55.389 56.400 0.044 0.000 0.861 94 E CB 0.598 30.329 29.700 0.052 0.000 1.462 94 E HN 0.228 nan 8.360 nan 0.000 0.458 95 S N 0.354 116.091 115.700 0.061 0.000 2.549 95 S HA 0.094 4.564 4.470 -0.000 0.000 0.279 95 S C 0.127 174.799 174.600 0.120 0.000 1.321 95 S CA -0.722 57.519 58.200 0.069 0.000 1.054 95 S CB 0.691 63.919 63.200 0.046 0.000 0.899 95 S HN 0.599 nan 8.310 nan 0.000 0.497 96 c N 5.719 124.401 118.600 0.137 0.000 2.601 96 c HA 0.142 4.712 4.570 -0.000 0.000 0.405 96 c C 0.753 174.967 174.090 0.206 0.000 1.441 96 c CA -0.048 56.418 56.329 0.228 0.000 1.555 96 c CB -1.905 40.708 42.510 0.172 0.000 2.450 96 c HN 0.841 nan 8.230 nan 0.000 0.614 97 M N 7.111 126.832 119.600 0.203 0.000 3.043 97 M HA 0.167 4.647 4.480 -0.000 0.000 0.309 97 M C -0.305 175.918 176.300 -0.128 0.000 1.202 97 M CA -0.386 54.850 55.300 -0.107 0.000 0.869 97 M CB -0.106 32.261 32.600 -0.388 0.000 1.327 97 M HN 0.787 nan 8.290 nan 0.000 0.524 98 Y N 1.978 122.351 120.300 0.122 0.000 2.717 98 Y HA 0.005 4.555 4.550 -0.000 0.000 0.330 98 Y C 0.076 176.009 175.900 0.055 0.000 1.217 98 Y CA 0.435 58.649 58.100 0.190 0.000 1.506 98 Y CB 0.265 38.868 38.460 0.238 0.000 1.268 98 Y HN 0.342 nan 8.280 nan 0.000 0.561 99 N N 8.610 126.900 118.700 -0.683 0.000 2.564 99 N HA 0.333 5.073 4.740 -0.000 0.000 0.248 99 N C -2.111 172.917 175.510 -0.803 0.000 0.986 99 N CA -2.432 50.280 53.050 -0.562 0.000 0.921 99 N CB 1.380 39.687 38.487 -0.301 0.000 1.136 99 N HN 0.319 nan 8.380 nan 0.000 0.509 100 P HA -0.206 nan 4.420 nan 0.000 0.216 100 P C 1.044 178.233 177.300 -0.185 0.000 1.150 100 P CA 1.607 64.497 63.100 -0.351 0.000 0.843 100 P CB -0.051 31.593 31.700 -0.093 0.000 0.787 101 T N -3.313 111.146 114.554 -0.158 0.000 2.929 101 T HA -0.035 4.314 4.350 -0.000 0.000 0.271 101 T C 2.041 176.693 174.700 -0.079 0.000 1.085 101 T CA 1.436 63.482 62.100 -0.089 0.000 1.125 101 T CB -1.439 67.384 68.868 -0.075 0.000 0.874 101 T HN 0.167 nan 8.240 nan 0.000 0.494 102 G N 0.574 109.301 108.800 -0.123 0.000 3.042 102 G HA2 0.141 4.101 3.960 -0.000 0.000 0.212 102 G HA3 0.141 4.101 3.960 -0.000 0.000 0.212 102 G C 0.346 175.240 174.900 -0.010 0.000 1.166 102 G CA -0.599 44.463 45.100 -0.063 0.000 0.767 102 G HN 0.613 nan 8.290 nan 0.000 0.546 103 K N 0.710 121.107 120.400 -0.004 0.000 2.524 103 K HA 0.261 4.581 4.320 -0.000 0.000 0.279 103 K C 0.731 177.373 176.600 0.070 0.000 0.993 103 K CA 0.487 56.833 56.287 0.098 0.000 1.030 103 K CB 0.609 33.189 32.500 0.133 0.000 0.891 103 K HN 0.024 nan 8.250 nan 0.000 0.488 104 A N 2.991 125.859 122.820 0.081 0.000 2.551 104 A HA 0.470 4.790 4.320 -0.000 0.000 0.252 104 A C -0.328 177.281 177.584 0.042 0.000 1.199 104 A CA 0.428 52.496 52.037 0.050 0.000 0.972 104 A CB 0.574 19.601 19.000 0.045 0.000 1.153 104 A HN 0.791 nan 8.150 nan 0.000 0.559 105 A N 0.145 122.997 122.820 0.054 0.000 2.515 105 A HA 0.691 5.011 4.320 -0.000 0.000 0.292 105 A C -1.179 176.427 177.584 0.038 0.000 1.065 105 A CA -0.141 51.917 52.037 0.035 0.000 0.641 105 A CB 0.833 19.850 19.000 0.028 0.000 1.306 105 A HN 0.680 nan 8.150 nan 0.000 0.441 106 K N -1.482 118.930 120.400 0.019 0.000 2.617 106 K HA 0.786 5.106 4.320 -0.000 0.000 0.293 106 K C -0.797 175.805 176.600 0.003 0.000 1.034 106 K CA -0.267 56.025 56.287 0.008 0.000 0.884 106 K CB 1.230 33.731 32.500 0.002 0.000 1.541 106 K HN 2.157 nan 8.250 nan 0.000 0.409 107 C N -1.005 118.295 119.300 0.000 0.000 3.288 107 C HA 0.758 5.218 4.460 -0.000 0.000 0.318 107 C C -1.197 173.796 174.990 0.004 0.000 1.356 107 C CA -0.953 58.064 59.018 -0.002 0.000 1.359 107 C CB 1.442 29.177 27.740 -0.009 0.000 1.688 107 C HN 1.064 nan 8.230 nan 0.000 0.467 108 R N 1.666 122.167 120.500 0.003 0.000 2.989 108 R HA 0.715 5.055 4.340 -0.000 0.000 0.340 108 R C 0.465 176.768 176.300 0.004 0.000 1.205 108 R CA 0.480 56.582 56.100 0.003 0.000 1.235 108 R CB 0.301 30.597 30.300 -0.006 0.000 1.394 108 R HN 2.539 nan 8.270 nan 0.000 0.598 109 G N 0.172 108.999 108.800 0.046 0.000 2.422 109 G HA2 0.017 3.977 3.960 -0.000 0.000 0.607 109 G HA3 0.017 3.977 3.960 -0.000 0.000 0.607 109 G C -1.376 173.583 174.900 0.099 0.000 1.270 109 G CA -0.522 44.610 45.100 0.053 0.000 0.992 109 G HN 0.472 nan 8.290 nan 0.000 0.499 110 Y N -2.221 118.030 120.300 -0.082 0.000 2.744 110 Y HA 0.898 5.448 4.550 -0.000 0.000 0.330 110 Y C -0.418 175.336 175.900 -0.242 0.000 1.263 110 Y CA -1.655 56.333 58.100 -0.187 0.000 1.065 110 Y CB 1.063 39.500 38.460 -0.038 0.000 1.306 110 Y HN 0.726 nan 8.280 nan 0.000 0.459 111 R N 1.167 121.440 120.500 -0.377 0.000 2.569 111 R HA 0.258 4.598 4.340 -0.000 0.000 0.293 111 R C -1.384 174.649 176.300 -0.444 0.000 1.186 111 R CA -0.754 55.059 56.100 -0.479 0.000 0.956 111 R CB 2.066 32.030 30.300 -0.560 0.000 1.196 111 R HN 0.660 nan 8.270 nan 0.000 0.444 112 E N 3.173 123.303 120.200 -0.118 0.000 2.392 112 E HA 0.124 4.474 4.350 -0.000 0.000 0.264 112 E C 0.231 176.785 176.600 -0.076 0.000 1.024 112 E CA 0.167 56.539 56.400 -0.046 0.000 0.903 112 E CB 1.266 30.989 29.700 0.038 0.000 0.963 112 E HN 0.378 nan 8.360 nan 0.000 0.432 113 I N 3.317 123.873 120.570 -0.023 0.000 2.532 113 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 113 I C -1.989 174.140 176.117 0.021 0.000 1.014 113 I CA -2.161 59.158 61.300 0.031 0.000 1.340 113 I CB 0.493 38.541 38.000 0.079 0.000 1.422 113 I HN 0.157 nan 8.210 nan 0.000 0.528 114 P HA -0.071 nan 4.420 nan 0.000 0.258 114 P C -0.376 176.935 177.300 0.018 0.000 1.187 114 P CA 0.092 63.204 63.100 0.020 0.000 0.767 114 P CB 0.181 31.898 31.700 0.028 0.000 0.770 115 E N 3.388 123.594 120.200 0.010 0.000 2.752 115 E HA 0.008 4.358 4.350 -0.000 0.000 0.241 115 E C 1.139 177.747 176.600 0.013 0.000 1.016 115 E CA 0.905 57.310 56.400 0.008 0.000 0.952 115 E CB -0.740 28.962 29.700 0.004 0.000 0.921 115 E HN 0.793 nan 8.360 nan 0.000 0.515 116 G N 4.265 113.074 108.800 0.014 0.000 2.148 116 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 116 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 116 G C 0.095 175.015 174.900 0.033 0.000 0.981 116 G CA 0.242 45.356 45.100 0.022 0.000 0.670 116 G HN 0.608 nan 8.290 nan 0.000 0.528 117 N N 0.870 119.591 118.700 0.034 0.000 2.678 117 N HA 0.281 5.021 4.740 -0.000 0.000 0.231 117 N C 1.305 176.856 175.510 0.069 0.000 1.038 117 N CA -0.106 52.973 53.050 0.048 0.000 0.932 117 N CB 0.414 38.927 38.487 0.043 0.000 1.176 117 N HN 0.489 nan 8.380 nan 0.000 0.511 118 E N 1.629 121.888 120.200 0.100 0.000 2.097 118 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 118 E C 0.967 177.697 176.600 0.216 0.000 1.000 118 E CA 1.160 57.671 56.400 0.186 0.000 0.804 118 E CB 0.299 30.162 29.700 0.272 0.000 0.740 118 E HN 0.479 nan 8.360 nan 0.000 0.454 119 K N 0.382 120.860 120.400 0.130 0.000 2.097 119 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 119 K C 2.014 178.669 176.600 0.093 0.000 1.049 119 K CA 1.079 57.418 56.287 0.087 0.000 0.933 119 K CB -0.457 32.066 32.500 0.040 0.000 0.717 119 K HN 0.092 nan 8.250 nan 0.000 0.442 120 A N 1.144 124.018 122.820 0.090 0.000 2.067 120 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 120 A C 2.128 179.786 177.584 0.124 0.000 1.158 120 A CA 0.878 52.971 52.037 0.093 0.000 0.661 120 A CB -0.334 18.713 19.000 0.080 0.000 0.801 120 A HN 0.209 nan 8.150 nan 0.000 0.452 121 L N -0.142 121.158 121.223 0.130 0.000 2.095 121 L HA 0.022 4.362 4.340 -0.000 0.000 0.204 121 L C 2.188 179.207 176.870 0.247 0.000 1.080 121 L CA 2.417 57.327 54.840 0.116 0.000 0.759 121 L CB -0.569 41.446 42.059 -0.074 0.000 0.914 121 L HN 0.406 nan 8.230 nan 0.000 0.439 122 K N -0.605 120.011 120.400 0.360 0.000 2.063 122 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 122 K C 2.262 178.956 176.600 0.157 0.000 1.048 122 K CA 1.607 58.033 56.287 0.232 0.000 0.928 122 K CB -0.048 32.338 32.500 -0.190 0.000 0.713 122 K HN 0.281 nan 8.250 nan 0.000 0.442 123 R N -0.128 120.442 120.500 0.117 0.000 2.066 123 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 123 R C 2.433 178.805 176.300 0.119 0.000 1.131 123 R CA 1.198 57.362 56.100 0.107 0.000 0.955 123 R CB -0.365 29.980 30.300 0.075 0.000 0.851 123 R HN 0.246 nan 8.270 nan 0.000 0.432 124 A N 0.953 123.848 122.820 0.125 0.000 1.883 124 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 124 A C 2.338 179.931 177.584 0.015 0.000 1.186 124 A CA 2.070 54.137 52.037 0.050 0.000 0.624 124 A CB -0.820 18.297 19.000 0.195 0.000 0.822 124 A HN 0.244 nan 8.150 nan 0.000 0.444 125 V N -2.467 117.559 119.914 0.186 0.000 2.515 125 V HA 0.011 4.131 4.120 -0.000 0.000 0.250 125 V C 2.542 178.845 176.094 0.347 0.000 1.058 125 V CA 1.645 64.110 62.300 0.276 0.000 1.064 125 V CB -1.494 30.619 31.823 0.482 0.000 0.675 125 V HN 0.509 nan 8.190 nan 0.000 0.461 126 A N 0.689 123.714 122.820 0.341 0.000 1.929 126 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 126 A C 2.420 180.102 177.584 0.164 0.000 1.176 126 A CA 1.515 53.719 52.037 0.278 0.000 0.628 126 A CB -0.339 18.841 19.000 0.299 0.000 0.816 126 A HN 0.551 nan 8.150 nan 0.000 0.444 127 R N -1.411 119.144 120.500 0.092 0.000 2.237 127 R HA 0.178 4.518 4.340 -0.000 0.000 0.195 127 R C 1.374 177.651 176.300 -0.038 0.000 0.956 127 R CA 0.872 56.990 56.100 0.029 0.000 1.029 127 R CB 0.303 30.609 30.300 0.010 0.000 0.972 127 R HN 0.388 nan 8.270 nan 0.000 0.493 128 V N -1.201 118.635 119.914 -0.130 0.000 2.911 128 V HA 0.416 4.536 4.120 -0.000 0.000 0.237 128 V C 1.026 176.989 176.094 -0.218 0.000 1.156 128 V CA 0.826 62.963 62.300 -0.272 0.000 1.180 128 V CB 0.598 31.981 31.823 -0.733 0.000 0.932 128 V HN 0.533 nan 8.190 nan 0.000 0.483 129 G N 0.001 108.643 108.800 -0.263 0.000 2.250 129 G HA2 0.016 3.976 3.960 -0.000 0.000 0.252 129 G HA3 0.016 3.976 3.960 -0.000 0.000 0.252 129 G C -3.192 171.435 174.900 -0.454 0.000 1.325 129 G CA -0.669 44.008 45.100 -0.704 0.000 1.091 129 G HN 0.154 nan 8.290 nan 0.000 0.476 130 P HA 0.391 nan 4.420 nan 0.000 0.262 130 P C -0.221 177.085 177.300 0.010 0.000 1.182 130 P CA 0.029 63.075 63.100 -0.090 0.000 0.761 130 P CB 1.020 32.699 31.700 -0.034 0.000 0.795 131 V N 3.675 123.640 119.914 0.086 0.000 2.555 131 V HA 0.247 4.367 4.120 -0.000 0.000 0.302 131 V C 0.226 176.402 176.094 0.136 0.000 1.038 131 V CA -0.454 61.938 62.300 0.154 0.000 0.887 131 V CB 2.009 33.932 31.823 0.166 0.000 0.991 131 V HN 0.391 nan 8.190 nan 0.000 0.434 132 S N 3.563 119.380 115.700 0.193 0.000 2.481 132 S HA 0.517 4.987 4.470 -0.000 0.000 0.276 132 S C -0.069 174.572 174.600 0.067 0.000 1.247 132 S CA -0.447 57.836 58.200 0.138 0.000 1.053 132 S CB 0.908 64.240 63.200 0.219 0.000 0.925 132 S HN 0.767 nan 8.310 nan 0.000 0.491 133 V N 0.224 120.136 119.914 -0.004 0.000 3.126 133 V HA 1.051 5.171 4.120 -0.000 0.000 0.314 133 V C -0.421 175.630 176.094 -0.072 0.000 1.138 133 V CA -1.386 60.884 62.300 -0.049 0.000 1.034 133 V CB 1.630 33.389 31.823 -0.106 0.000 1.075 133 V HN 0.843 nan 8.190 nan 0.000 0.442 134 A N 2.530 125.307 122.820 -0.072 0.000 2.353 134 A HA 0.915 5.235 4.320 -0.000 0.000 0.299 134 A C -0.598 176.937 177.584 -0.081 0.000 1.089 134 A CA -0.546 51.444 52.037 -0.078 0.000 0.736 134 A CB 0.962 19.937 19.000 -0.041 0.000 1.195 134 A HN 1.625 nan 8.150 nan 0.000 0.447 135 I N -1.488 119.018 120.570 -0.106 0.000 3.445 135 I HA 0.784 4.954 4.170 -0.000 0.000 0.303 135 I C -0.843 175.199 176.117 -0.125 0.000 1.129 135 I CA -1.010 60.224 61.300 -0.108 0.000 0.989 135 I CB 2.025 39.944 38.000 -0.136 0.000 1.314 135 I HN 0.438 nan 8.210 nan 0.000 0.488 136 D N 1.674 121.989 120.400 -0.141 0.000 2.412 136 D HA 0.598 5.238 4.640 -0.000 0.000 0.224 136 D C -0.248 175.869 176.300 -0.305 0.000 1.093 136 D CA -0.397 53.518 54.000 -0.142 0.000 0.850 136 D CB 1.496 42.256 40.800 -0.066 0.000 1.046 136 D HN 0.771 nan 8.370 nan 0.000 0.507 137 A N 3.070 125.680 122.820 -0.349 0.000 2.793 137 A HA 0.266 4.586 4.320 -0.000 0.000 0.301 137 A C 1.287 178.788 177.584 -0.138 0.000 1.172 137 A CA -0.057 51.637 52.037 -0.572 0.000 0.973 137 A CB -0.253 18.299 19.000 -0.748 0.000 1.164 137 A HN 0.475 nan 8.150 nan 0.000 0.542 138 S N -0.372 115.282 115.700 -0.077 0.000 2.458 138 S HA 0.190 4.660 4.470 -0.000 0.000 0.223 138 S C 0.704 175.317 174.600 0.020 0.000 1.019 138 S CA -0.047 58.144 58.200 -0.016 0.000 0.937 138 S CB -0.594 62.595 63.200 -0.018 0.000 0.788 138 S HN 0.460 nan 8.310 nan 0.000 0.511 139 L N 2.873 124.124 121.223 0.046 0.000 2.426 139 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 139 L C 2.040 178.931 176.870 0.036 0.000 1.169 139 L CA -0.074 54.807 54.840 0.067 0.000 0.836 139 L CB 0.204 42.342 42.059 0.131 0.000 1.112 139 L HN 0.295 nan 8.230 nan 0.000 0.465 140 T N -2.864 111.663 114.554 -0.045 0.000 2.867 140 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 140 T C 1.842 176.048 174.700 -0.824 0.000 1.057 140 T CA 1.116 63.081 62.100 -0.225 0.000 1.136 140 T CB -0.328 68.510 68.868 -0.050 0.000 0.874 140 T HN 0.762 nan 8.240 nan 0.000 0.466 141 S N 1.606 116.957 115.700 -0.582 0.000 2.370 141 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 141 S C 1.705 176.041 174.600 -0.440 0.000 1.033 141 S CA 1.063 58.885 58.200 -0.629 0.000 1.011 141 S CB -1.169 62.167 63.200 0.226 0.000 0.852 141 S HN 0.522 nan 8.310 nan 0.000 0.457 142 F N 2.669 122.377 119.950 -0.403 0.000 2.146 142 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 142 F C 2.677 178.477 175.800 0.000 0.000 1.096 142 F CA 1.636 59.310 58.000 -0.543 0.000 1.275 142 F CB -0.475 38.321 39.000 -0.341 0.000 1.008 142 F HN 0.173 nan 8.300 nan 0.000 0.480 143 Q N -0.447 119.467 119.800 0.190 0.000 2.124 143 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 143 Q C 1.636 177.866 176.000 0.385 0.000 0.977 143 Q CA 1.795 57.833 55.803 0.391 0.000 0.850 143 Q CB -0.542 28.307 28.738 0.185 0.000 0.901 143 Q HN 0.647 nan 8.270 nan 0.000 0.429 144 F N -2.001 118.076 119.950 0.212 0.000 2.660 144 F HA 0.235 4.762 4.527 0.000 0.000 0.302 144 F C 0.231 175.994 175.800 -0.062 0.000 1.103 144 F CA -1.658 56.385 58.000 0.072 0.000 1.340 144 F CB -1.254 37.773 39.000 0.046 0.000 1.048 144 F HN -0.110 nan 8.300 nan 0.000 0.551 145 Y N 1.266 121.534 120.300 -0.053 0.000 2.903 145 Y HA 0.157 4.707 4.550 0.000 0.000 0.338 145 Y C 1.438 177.166 175.900 -0.286 0.000 1.265 145 Y CA 0.739 58.721 58.100 -0.197 0.000 1.532 145 Y CB 0.887 39.037 38.460 -0.516 0.000 1.293 145 Y HN 0.214 nan 8.280 nan 0.000 0.609 146 S N 3.058 118.130 115.700 -1.048 0.000 3.171 146 S HA 0.269 4.739 4.470 -0.000 0.000 0.258 146 S C -0.737 173.292 174.600 -0.952 0.000 1.083 146 S CA 0.303 58.041 58.200 -0.770 0.000 0.801 146 S CB 0.044 63.013 63.200 -0.386 0.000 0.831 146 S HN 0.784 nan 8.310 nan 0.000 0.462 147 K N -0.931 118.846 120.400 -1.038 0.000 2.556 147 K HA 0.652 4.972 4.320 -0.000 0.000 0.289 147 K C 0.209 176.644 176.600 -0.274 0.000 1.040 147 K CA -0.537 55.425 56.287 -0.542 0.000 0.894 147 K CB 0.418 32.768 32.500 -0.250 0.000 1.547 147 K HN 0.514 nan 8.250 nan 0.000 0.417 148 G N -0.408 108.384 108.800 -0.014 0.000 2.741 148 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.222 148 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.222 148 G C -1.053 173.992 174.900 0.241 0.000 1.364 148 G CA -0.413 44.737 45.100 0.084 0.000 0.866 148 G HN 0.660 nan 8.290 nan 0.000 0.555 149 V N 1.440 121.471 119.914 0.196 0.000 2.348 149 V HA 0.418 4.538 4.120 -0.000 0.000 0.270 149 V C 0.422 176.722 176.094 0.344 0.000 1.037 149 V CA -0.385 62.053 62.300 0.230 0.000 0.872 149 V CB 0.730 32.642 31.823 0.147 0.000 1.002 149 V HN 0.784 nan 8.190 nan 0.000 0.464 150 Y N 6.243 126.716 120.300 0.287 0.000 2.480 150 Y HA 0.396 4.946 4.550 -0.000 0.000 0.338 150 Y C -0.619 175.505 175.900 0.373 0.000 1.220 150 Y CA -0.374 57.917 58.100 0.318 0.000 1.430 150 Y CB 0.462 39.074 38.460 0.254 0.000 1.311 150 Y HN 0.612 nan 8.280 nan 0.000 0.575 151 Y N 4.817 124.752 120.300 -0.608 0.000 2.226 151 Y HA 0.241 4.791 4.550 -0.000 0.000 0.314 151 Y C -2.268 173.334 175.900 -0.496 0.000 1.268 151 Y CA -1.562 56.266 58.100 -0.454 0.000 1.271 151 Y CB 0.506 38.894 38.460 -0.121 0.000 1.294 151 Y HN 0.683 nan 8.280 nan 0.000 0.392 152 D N 4.823 124.667 120.400 -0.926 0.000 2.505 152 D HA 0.215 4.855 4.640 -0.000 0.000 0.250 152 D C 0.702 176.661 176.300 -0.568 0.000 1.164 152 D CA -0.350 53.269 54.000 -0.635 0.000 0.870 152 D CB 1.214 41.839 40.800 -0.292 0.000 1.160 152 D HN 0.626 nan 8.370 nan 0.000 0.549 153 E N 1.683 121.521 120.200 -0.603 0.000 2.501 153 E HA -0.125 4.225 4.350 -0.000 0.000 0.203 153 E C 0.268 176.771 176.600 -0.162 0.000 1.072 153 E CA 0.543 56.725 56.400 -0.363 0.000 0.885 153 E CB -0.154 29.404 29.700 -0.237 0.000 0.813 153 E HN 0.242 nan 8.360 nan 0.000 0.556 154 S N 0.079 115.703 115.700 -0.127 0.000 2.535 154 S HA 0.061 4.531 4.470 -0.000 0.000 0.214 154 S C 0.856 175.440 174.600 -0.027 0.000 0.980 154 S CA -0.328 57.842 58.200 -0.050 0.000 0.907 154 S CB -0.029 63.159 63.200 -0.019 0.000 0.790 154 S HN 0.351 nan 8.310 nan 0.000 0.510 155 c N 3.682 122.258 118.600 -0.040 0.000 2.642 155 c HA 0.273 4.843 4.570 -0.000 0.000 0.420 155 c C 0.554 174.645 174.090 0.001 0.000 1.349 155 c CA -0.280 56.050 56.329 0.002 0.000 1.821 155 c CB -0.787 41.735 42.510 0.021 0.000 2.637 155 c HN 0.432 nan 8.230 nan 0.000 0.605 156 N N 2.374 121.077 118.700 0.004 0.000 2.511 156 N HA 0.241 4.981 4.740 -0.000 0.000 0.249 156 N C 0.655 176.168 175.510 0.005 0.000 0.971 156 N CA -0.063 52.989 53.050 0.004 0.000 0.938 156 N CB 1.322 39.809 38.487 0.001 0.000 1.131 156 N HN 0.663 nan 8.380 nan 0.000 0.505 157 S N 2.066 117.775 115.700 0.014 0.000 2.440 157 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 157 S C 0.563 175.167 174.600 0.008 0.000 1.010 157 S CA 1.188 59.397 58.200 0.015 0.000 0.972 157 S CB -0.005 63.211 63.200 0.026 0.000 0.774 157 S HN 0.649 nan 8.310 nan 0.000 0.501 158 D N 0.932 121.336 120.400 0.007 0.000 2.271 158 D HA 0.046 4.686 4.640 -0.000 0.000 0.206 158 D C 0.655 176.956 176.300 0.001 0.000 0.967 158 D CA 0.425 54.428 54.000 0.005 0.000 0.867 158 D CB -0.065 40.739 40.800 0.006 0.000 0.960 158 D HN 0.121 nan 8.370 nan 0.000 0.509 159 N N 1.157 119.855 118.700 -0.004 0.000 2.767 159 N HA 0.120 4.860 4.740 -0.000 0.000 0.238 159 N C -1.253 174.245 175.510 -0.020 0.000 1.083 159 N CA -0.095 52.949 53.050 -0.011 0.000 0.964 159 N CB -0.038 38.442 38.487 -0.012 0.000 1.252 159 N HN 0.058 nan 8.380 nan 0.000 0.512 160 L N 3.309 124.520 121.223 -0.019 0.000 2.259 160 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 160 L C 0.962 177.811 176.870 -0.036 0.000 1.051 160 L CA -0.451 54.371 54.840 -0.029 0.000 0.824 160 L CB 0.513 42.561 42.059 -0.018 0.000 1.206 160 L HN 0.508 nan 8.230 nan 0.000 0.429 161 N N -0.135 118.546 118.700 -0.032 0.000 2.516 161 N HA -0.019 4.721 4.740 -0.000 0.000 0.197 161 N C 0.411 175.951 175.510 0.049 0.000 1.064 161 N CA -0.128 52.915 53.050 -0.011 0.000 0.866 161 N CB 0.166 38.645 38.487 -0.012 0.000 1.255 161 N HN 0.431 nan 8.380 nan 0.000 0.447 162 H N 0.415 119.418 119.070 -0.112 0.000 2.459 162 H HA 0.746 5.302 4.556 0.000 0.000 0.332 162 H C -1.191 174.055 175.328 -0.138 0.000 1.094 162 H CA -1.380 54.593 56.048 -0.125 0.000 1.224 162 H CB 1.241 30.887 29.762 -0.194 0.000 1.449 162 H HN 0.355 nan 8.280 nan 0.000 0.484 163 A N 5.037 127.647 122.820 -0.351 0.000 2.276 163 A HA 0.629 4.949 4.320 -0.000 0.000 0.316 163 A C -0.333 176.955 177.584 -0.492 0.000 1.229 163 A CA -0.013 51.845 52.037 -0.299 0.000 0.851 163 A CB 0.074 19.001 19.000 -0.121 0.000 1.165 163 A HN 0.620 nan 8.150 nan 0.000 0.513 164 V N 0.342 120.054 119.914 -0.337 0.000 3.271 164 V HA 0.887 5.007 4.120 -0.000 0.000 0.305 164 V C -0.811 175.200 176.094 -0.138 0.000 1.303 164 V CA -0.907 61.210 62.300 -0.304 0.000 1.038 164 V CB 1.274 32.932 31.823 -0.274 0.000 1.197 164 V HN 1.007 nan 8.190 nan 0.000 0.478 165 L N 0.804 121.979 121.223 -0.079 0.000 2.438 165 L HA 0.889 5.229 4.340 -0.000 0.000 0.270 165 L C -0.141 176.769 176.870 0.067 0.000 0.972 165 L CA -0.339 54.505 54.840 0.006 0.000 0.831 165 L CB 1.425 43.496 42.059 0.020 0.000 1.273 165 L HN 1.120 nan 8.230 nan 0.000 0.405 166 A N 4.501 127.373 122.820 0.087 0.000 2.343 166 A HA 0.469 4.789 4.320 -0.000 0.000 0.305 166 A C 0.666 178.390 177.584 0.232 0.000 1.308 166 A CA -0.325 51.810 52.037 0.163 0.000 0.949 166 A CB 0.483 19.538 19.000 0.092 0.000 1.148 166 A HN 0.686 nan 8.150 nan 0.000 0.545 167 V N 2.622 122.709 119.914 0.288 0.000 3.461 167 V HA 0.313 4.433 4.120 -0.000 0.000 0.267 167 V C 1.446 177.760 176.094 0.366 0.000 1.186 167 V CA 1.684 64.178 62.300 0.323 0.000 1.154 167 V CB -0.862 31.166 31.823 0.342 0.000 0.802 167 V HN 1.245 nan 8.190 nan 0.000 0.474 168 G N -0.890 108.112 108.800 0.338 0.000 2.399 168 G HA2 0.388 4.348 3.960 -0.000 0.000 0.256 168 G HA3 0.388 4.348 3.960 -0.000 0.000 0.256 168 G C -1.647 173.432 174.900 0.297 0.000 1.236 168 G CA 0.015 45.221 45.100 0.176 0.000 0.914 168 G HN 0.318 nan 8.290 nan 0.000 0.482 169 Y N -2.188 118.131 120.300 0.032 0.000 2.702 169 Y HA 0.835 5.385 4.550 -0.000 0.000 0.336 169 Y C 0.149 175.809 175.900 -0.399 0.000 1.203 169 Y CA -0.484 57.480 58.100 -0.228 0.000 1.072 169 Y CB 1.022 39.232 38.460 -0.417 0.000 1.327 169 Y HN 2.016 nan 8.280 nan 0.000 0.456 170 G N 0.574 109.070 108.800 -0.506 0.000 2.348 170 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 170 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 170 G C -2.365 172.195 174.900 -0.568 0.000 1.258 170 G CA -0.659 44.152 45.100 -0.482 0.000 0.868 170 G HN 0.618 nan 8.290 nan 0.000 0.488 171 I N -0.023 120.425 120.570 -0.202 0.000 2.957 171 I HA 0.636 4.806 4.170 -0.000 0.000 0.310 171 I C 0.453 176.692 176.117 0.204 0.000 1.063 171 I CA -0.585 60.712 61.300 -0.005 0.000 1.033 171 I CB 2.212 40.198 38.000 -0.023 0.000 1.230 171 I HN 0.520 nan 8.210 nan 0.000 0.447 172 Q N 1.405 121.308 119.800 0.172 0.000 3.061 172 Q HA 0.414 4.754 4.340 -0.000 0.000 0.217 172 Q C -0.545 175.489 176.000 0.056 0.000 1.149 172 Q CA -0.514 55.359 55.803 0.117 0.000 0.397 172 Q CB 0.424 29.220 28.738 0.097 0.000 5.498 172 Q HN 0.380 nan 8.270 nan 0.000 0.291 173 K N 1.140 121.565 120.400 0.041 0.000 2.502 173 K HA 0.320 4.640 4.320 -0.000 0.000 0.244 173 K C 0.366 176.978 176.600 0.020 0.000 1.249 173 K CA 0.555 56.856 56.287 0.024 0.000 1.193 173 K CB -0.258 32.254 32.500 0.020 0.000 1.674 173 K HN 0.810 nan 8.250 nan 0.000 0.302 174 G N 1.593 110.403 108.800 0.016 0.000 2.212 174 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 174 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 174 G C -0.273 174.626 174.900 -0.002 0.000 0.978 174 G CA -0.089 45.012 45.100 0.001 0.000 0.632 174 G HN 0.576 nan 8.290 nan 0.000 0.537 175 N N 1.139 119.852 118.700 0.022 0.000 2.422 175 N HA 0.491 5.231 4.740 -0.000 0.000 0.266 175 N C 0.148 175.688 175.510 0.049 0.000 1.007 175 N CA -0.442 52.621 53.050 0.021 0.000 0.941 175 N CB 1.105 39.619 38.487 0.045 0.000 1.115 175 N HN 0.311 nan 8.380 nan 0.000 0.492 176 K N 2.361 122.738 120.400 -0.039 0.000 2.219 176 K HA 0.185 4.505 4.320 -0.000 0.000 0.258 176 K C -0.079 176.474 176.600 -0.078 0.000 1.008 176 K CA -0.228 55.981 56.287 -0.131 0.000 0.928 176 K CB 0.410 32.776 32.500 -0.223 0.000 0.983 176 K HN 0.727 nan 8.250 nan 0.000 0.484 177 H N -1.127 117.834 119.070 -0.182 0.000 3.014 177 H HA 0.249 4.805 4.556 0.000 0.000 0.337 177 H C -1.708 173.527 175.328 -0.155 0.000 1.320 177 H CA -1.085 54.895 56.048 -0.114 0.000 1.128 177 H CB 0.463 30.247 29.762 0.036 0.000 1.862 177 H HN 0.597 nan 8.280 nan 0.000 0.536 178 W N 1.802 123.278 121.300 0.293 0.000 2.376 178 W HA 0.516 5.176 4.660 -0.000 0.000 0.312 178 W C 0.036 176.747 176.519 0.321 0.000 1.060 178 W CA -0.882 56.617 57.345 0.257 0.000 1.221 178 W CB 1.310 30.894 29.460 0.206 0.000 1.281 178 W HN 0.313 nan 8.180 nan 0.000 0.456 179 I N 6.027 126.919 120.570 0.537 0.000 2.421 179 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 179 I C 0.001 176.350 176.117 0.386 0.000 1.089 179 I CA -0.188 61.356 61.300 0.407 0.000 1.354 179 I CB -0.114 38.058 38.000 0.287 0.000 1.413 179 I HN 0.158 nan 8.210 nan 0.000 0.513 180 I N 6.885 127.662 120.570 0.346 0.000 2.460 180 I HA 0.316 4.486 4.170 -0.000 0.000 0.298 180 I C 0.102 176.364 176.117 0.242 0.000 0.989 180 I CA -0.648 60.811 61.300 0.264 0.000 1.173 180 I CB 1.665 39.788 38.000 0.206 0.000 1.338 180 I HN 0.566 nan 8.210 nan 0.000 0.456 181 K N 5.096 125.532 120.400 0.060 0.000 2.339 181 K HA 0.331 4.651 4.320 -0.000 0.000 0.264 181 K C -0.752 175.684 176.600 -0.273 0.000 0.986 181 K CA -0.469 55.648 56.287 -0.283 0.000 0.866 181 K CB 1.207 33.565 32.500 -0.237 0.000 1.103 181 K HN 0.537 nan 8.250 nan 0.000 0.441 182 N N 0.839 119.342 118.700 -0.328 0.000 2.483 182 N HA 0.224 4.964 4.740 -0.000 0.000 0.285 182 N C -0.709 174.530 175.510 -0.452 0.000 1.210 182 N CA -0.530 52.234 53.050 -0.477 0.000 0.931 182 N CB 1.685 39.719 38.487 -0.755 0.000 1.220 182 N HN 0.550 nan 8.380 nan 0.000 0.542 183 S N 0.312 115.681 115.700 -0.551 0.000 2.449 183 S HA 0.260 4.730 4.470 -0.000 0.000 0.237 183 S C -0.147 174.301 174.600 -0.254 0.000 1.214 183 S CA -0.684 57.232 58.200 -0.473 0.000 1.226 183 S CB -0.508 62.281 63.200 -0.685 0.000 0.904 183 S HN 0.537 nan 8.310 nan 0.000 0.490 184 W N 1.997 123.137 121.300 -0.266 0.000 3.123 184 W HA 0.562 5.222 4.660 0.000 0.000 0.383 184 W C 1.087 177.562 176.519 -0.073 0.000 1.102 184 W CA -0.335 56.875 57.345 -0.225 0.000 1.865 184 W CB -0.421 28.796 29.460 -0.405 0.000 1.111 184 W HN 0.738 nan 8.180 nan 0.000 0.621 185 G N 0.812 109.683 108.800 0.118 0.000 2.663 185 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 185 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 185 G C 0.330 175.327 174.900 0.160 0.000 1.288 185 G CA -0.184 44.984 45.100 0.113 0.000 0.836 185 G HN 0.158 nan 8.290 nan 0.000 0.584 186 E N -0.588 119.688 120.200 0.126 0.000 2.481 186 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 186 E C 1.671 178.359 176.600 0.146 0.000 1.047 186 E CA 0.646 57.126 56.400 0.134 0.000 0.867 186 E CB -0.140 29.622 29.700 0.104 0.000 0.858 186 E HN 0.464 nan 8.360 nan 0.000 0.513 187 N N -0.313 118.485 118.700 0.163 0.000 2.336 187 N HA -0.030 4.710 4.740 -0.000 0.000 0.189 187 N C -0.663 174.972 175.510 0.209 0.000 1.113 187 N CA -0.217 52.920 53.050 0.146 0.000 0.858 187 N CB 0.322 38.879 38.487 0.117 0.000 0.970 187 N HN 0.118 nan 8.380 nan 0.000 0.471 188 W N 0.675 122.037 121.300 0.103 0.000 2.570 188 W HA 0.476 5.136 4.660 -0.000 0.000 0.337 188 W C 0.897 177.503 176.519 0.146 0.000 1.067 188 W CA 0.667 58.099 57.345 0.144 0.000 1.229 188 W CB 0.719 30.336 29.460 0.261 0.000 1.355 188 W HN 0.164 nan 8.180 nan 0.000 0.555 189 G N 3.362 111.496 108.800 -1.111 0.000 2.627 189 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.312 189 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.312 189 G C 0.123 174.844 174.900 -0.298 0.000 1.299 189 G CA 0.556 45.103 45.100 -0.921 0.000 0.989 189 G HN 0.816 nan 8.290 nan 0.000 0.547 190 N N 1.946 120.601 118.700 -0.075 0.000 2.807 190 N HA 0.159 4.899 4.740 -0.000 0.000 0.259 190 N C 0.522 176.110 175.510 0.131 0.000 1.149 190 N CA 0.174 53.248 53.050 0.040 0.000 1.042 190 N CB -0.252 38.316 38.487 0.135 0.000 1.367 190 N HN 0.506 nan 8.380 nan 0.000 0.516 191 K N 1.599 122.058 120.400 0.099 0.000 3.035 191 K HA -0.221 4.099 4.320 -0.000 0.000 0.262 191 K C 0.797 177.549 176.600 0.253 0.000 1.024 191 K CA 0.971 57.354 56.287 0.160 0.000 0.748 191 K CB -1.805 30.784 32.500 0.148 0.000 1.247 191 K HN 0.859 nan 8.250 nan 0.000 0.482 192 G N -2.008 106.935 108.800 0.239 0.000 2.194 192 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.236 192 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.236 192 G C -0.077 174.866 174.900 0.072 0.000 0.987 192 G CA 0.353 45.574 45.100 0.201 0.000 0.635 192 G HN 0.276 nan 8.290 nan 0.000 0.520 193 Y N -0.596 119.809 120.300 0.176 0.000 2.650 193 Y HA 0.840 5.390 4.550 -0.000 0.000 0.331 193 Y C 0.365 176.293 175.900 0.047 0.000 1.082 193 Y CA -0.907 57.277 58.100 0.140 0.000 1.171 193 Y CB 1.804 40.322 38.460 0.096 0.000 1.326 193 Y HN 0.290 nan 8.280 nan 0.000 0.513 194 I N 1.265 121.922 120.570 0.144 0.000 2.680 194 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 194 I C -2.113 173.929 176.117 -0.126 0.000 1.244 194 I CA -0.842 60.261 61.300 -0.329 0.000 1.042 194 I CB 1.180 38.819 38.000 -0.601 0.000 1.277 194 I HN 0.356 nan 8.210 nan 0.000 0.423 195 L N 7.949 129.072 121.223 -0.168 0.000 2.268 195 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 195 L C -0.071 176.880 176.870 0.134 0.000 1.064 195 L CA 0.423 55.278 54.840 0.026 0.000 0.824 195 L CB 0.820 42.808 42.059 -0.119 0.000 1.202 195 L HN 0.585 nan 8.230 nan 0.000 0.433 196 M N 2.000 121.777 119.600 0.296 0.000 2.444 196 M HA 0.608 5.088 4.480 -0.000 0.000 0.319 196 M C 0.480 177.033 176.300 0.421 0.000 1.183 196 M CA -0.631 54.919 55.300 0.416 0.000 1.032 196 M CB 1.423 34.306 32.600 0.471 0.000 1.569 196 M HN 0.599 nan 8.290 nan 0.000 0.468 197 A N 1.953 124.996 122.820 0.372 0.000 2.425 197 A HA 0.390 4.710 4.320 -0.000 0.000 0.249 197 A C -0.251 177.491 177.584 0.264 0.000 1.084 197 A CA -0.071 52.107 52.037 0.235 0.000 0.781 197 A CB 0.188 19.250 19.000 0.103 0.000 1.019 197 A HN 0.874 nan 8.150 nan 0.000 0.490 198 R N 1.621 122.135 120.500 0.023 0.000 2.494 198 R HA 0.452 4.792 4.340 -0.000 0.000 0.305 198 R C 0.071 176.331 176.300 -0.068 0.000 0.959 198 R CA -0.060 55.967 56.100 -0.122 0.000 0.864 198 R CB 0.294 30.104 30.300 -0.816 0.000 1.159 198 R HN 0.992 nan 8.270 nan 0.000 0.446 199 N N 1.456 120.193 118.700 0.061 0.000 2.948 199 N HA -0.143 4.597 4.740 -0.000 0.000 0.239 199 N C -0.775 174.733 175.510 -0.003 0.000 0.954 199 N CA 0.544 53.604 53.050 0.018 0.000 0.941 199 N CB -0.286 38.164 38.487 -0.061 0.000 1.101 199 N HN 0.495 nan 8.380 nan 0.000 0.579 200 K N 1.617 122.018 120.400 0.001 0.000 3.006 200 K HA 0.161 4.481 4.320 -0.000 0.000 0.262 200 K C 0.065 176.720 176.600 0.091 0.000 1.289 200 K CA -0.042 56.212 56.287 -0.056 0.000 1.245 200 K CB -0.960 31.370 32.500 -0.284 0.000 1.614 200 K HN 0.375 nan 8.250 nan 0.000 0.322 201 N N 2.262 121.010 118.700 0.079 0.000 2.667 201 N HA -0.272 4.468 4.740 -0.000 0.000 0.263 201 N C -0.717 174.864 175.510 0.118 0.000 1.038 201 N CA 0.292 53.398 53.050 0.093 0.000 0.749 201 N CB -0.752 37.790 38.487 0.091 0.000 0.892 201 N HN 0.407 nan 8.380 nan 0.000 0.546 202 N N -1.144 117.634 118.700 0.129 0.000 2.705 202 N HA -0.221 4.519 4.740 -0.000 0.000 0.255 202 N C -0.325 175.267 175.510 0.137 0.000 1.008 202 N CA 1.073 54.198 53.050 0.126 0.000 0.742 202 N CB -1.053 37.483 38.487 0.082 0.000 0.906 202 N HN 0.680 nan 8.380 nan 0.000 0.541 203 A N 0.488 123.426 122.820 0.196 0.000 2.545 203 A HA 0.334 4.654 4.320 -0.000 0.000 0.253 203 A C 1.697 179.380 177.584 0.166 0.000 1.074 203 A CA 0.592 52.764 52.037 0.225 0.000 0.760 203 A CB -0.316 18.895 19.000 0.350 0.000 1.005 203 A HN 1.216 nan 8.150 nan 0.000 0.506 204 c N 0.859 119.525 118.600 0.110 0.000 4.392 204 c HA -0.158 4.412 4.570 -0.000 0.000 0.280 204 c C 1.699 175.808 174.090 0.030 0.000 1.381 204 c CA 0.701 57.071 56.329 0.067 0.000 1.871 204 c CB -2.253 40.316 42.510 0.098 0.000 1.323 204 c HN 2.836 nan 8.230 nan 0.000 0.772 205 G N -0.216 108.607 108.800 0.037 0.000 2.225 205 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 205 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 205 G C 0.529 175.416 174.900 -0.022 0.000 1.024 205 G CA 0.583 45.689 45.100 0.011 0.000 0.784 205 G HN 1.283 nan 8.290 nan 0.000 0.507 206 I N 0.216 120.768 120.570 -0.030 0.000 2.236 206 I HA 0.037 4.207 4.170 -0.000 0.000 0.249 206 I C 2.274 178.280 176.117 -0.185 0.000 1.102 206 I CA 2.758 63.981 61.300 -0.130 0.000 1.365 206 I CB -0.044 37.834 38.000 -0.203 0.000 1.051 206 I HN 0.729 nan 8.210 nan 0.000 0.420 207 A N -0.606 122.140 122.820 -0.123 0.000 2.708 207 A HA 0.300 4.620 4.320 -0.000 0.000 0.293 207 A C 1.316 178.877 177.584 -0.038 0.000 1.303 207 A CA -0.084 51.892 52.037 -0.101 0.000 0.949 207 A CB -0.879 18.080 19.000 -0.068 0.000 1.121 207 A HN 0.459 nan 8.150 nan 0.000 0.542 208 N N -0.883 117.799 118.700 -0.031 0.000 2.325 208 N HA 0.186 4.926 4.740 -0.000 0.000 0.182 208 N C 0.277 175.786 175.510 -0.003 0.000 1.088 208 N CA 0.495 53.540 53.050 -0.009 0.000 0.879 208 N CB 0.385 38.870 38.487 -0.003 0.000 0.983 208 N HN 0.346 nan 8.380 nan 0.000 0.471 209 L N -0.443 120.775 121.223 -0.008 0.000 3.293 209 L HA 0.524 4.864 4.340 -0.000 0.000 0.345 209 L C -0.730 176.146 176.870 0.011 0.000 1.311 209 L CA -0.251 54.595 54.840 0.009 0.000 0.846 209 L CB -0.036 42.040 42.059 0.027 0.000 1.293 209 L HN -0.118 nan 8.230 nan 0.000 0.601 210 A N 0.313 123.136 122.820 0.005 0.000 2.351 210 A HA 0.850 5.170 4.320 -0.000 0.000 0.257 210 A C 0.234 177.852 177.584 0.058 0.000 1.087 210 A CA 0.617 52.671 52.037 0.028 0.000 0.798 210 A CB 0.451 19.461 19.000 0.017 0.000 1.033 210 A HN 0.800 nan 8.150 nan 0.000 0.488 211 S N -0.637 115.133 115.700 0.117 0.000 2.611 211 S HA 0.746 5.216 4.470 -0.000 0.000 0.270 211 S C -0.943 173.794 174.600 0.229 0.000 1.131 211 S CA -0.514 57.738 58.200 0.086 0.000 0.826 211 S CB 0.660 63.965 63.200 0.175 0.000 1.095 211 S HN 1.912 nan 8.310 nan 0.000 0.461 212 F N -1.676 118.353 119.950 0.132 0.000 2.641 212 F HA 0.910 5.437 4.527 -0.000 0.000 0.308 212 F C -3.281 172.288 175.800 -0.385 0.000 1.105 212 F CA -2.146 55.795 58.000 -0.097 0.000 0.964 212 F CB 1.058 40.032 39.000 -0.045 0.000 1.294 212 F HN 0.517 nan 8.300 nan 0.000 0.442 213 P HA 0.301 nan 4.420 nan 0.000 0.279 213 P C -1.514 175.749 177.300 -0.062 0.000 1.252 213 P CA -0.452 62.314 63.100 -0.556 0.000 0.811 213 P CB 1.911 33.124 31.700 -0.811 0.000 1.035 214 K N 2.074 122.456 120.400 -0.031 0.000 2.182 214 K HA 0.511 4.831 4.320 -0.000 0.000 0.262 214 K C 0.280 176.877 176.600 -0.005 0.000 0.957 214 K CA -0.647 55.660 56.287 0.033 0.000 0.842 214 K CB 1.213 33.736 32.500 0.039 0.000 1.099 214 K HN 0.463 nan 8.250 nan 0.000 0.438 215 M N 0.000 119.598 119.600 -0.004 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 215 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411