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 1au0_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 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 P HA 0.251 nan 4.420 nan 0.000 0.267 2 P C -1.085 176.200 177.300 -0.024 0.000 1.205 2 P CA 0.089 63.168 63.100 -0.035 0.000 0.765 2 P CB 0.471 32.143 31.700 -0.047 0.000 0.828 3 D N 1.779 122.176 120.400 -0.006 0.000 2.600 3 D HA 0.215 4.855 4.640 -0.000 0.000 0.226 3 D C -0.235 176.148 176.300 0.138 0.000 1.119 3 D CA 0.522 54.554 54.000 0.053 0.000 1.051 3 D CB 0.035 40.843 40.800 0.012 0.000 1.106 3 D HN 0.212 nan 8.370 nan 0.000 0.491 4 S N -0.239 115.472 115.700 0.018 0.000 2.550 4 S HA 0.529 4.998 4.470 -0.000 0.000 0.270 4 S C -1.206 173.138 174.600 -0.427 0.000 1.145 4 S CA -0.730 57.350 58.200 -0.200 0.000 0.852 4 S CB 2.909 66.006 63.200 -0.171 0.000 1.119 4 S HN 0.102 nan 8.310 nan 0.000 0.465 5 V N 1.939 121.404 119.914 -0.749 0.000 2.777 5 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 5 V C -2.196 173.524 176.094 -0.624 0.000 1.112 5 V CA -0.479 61.405 62.300 -0.693 0.000 0.917 5 V CB 2.105 33.469 31.823 -0.765 0.000 1.018 5 V HN 0.936 nan 8.190 nan 0.000 0.426 6 D N 4.406 124.484 120.400 -0.537 0.000 2.421 6 D HA 0.369 5.009 4.640 -0.000 0.000 0.254 6 D C -0.036 176.033 176.300 -0.385 0.000 1.238 6 D CA -0.224 53.567 54.000 -0.348 0.000 0.919 6 D CB 1.167 41.840 40.800 -0.213 0.000 1.152 6 D HN 0.493 nan 8.370 nan 0.000 0.552 7 Y N 2.048 122.243 120.300 -0.176 0.000 2.574 7 Y HA 0.014 4.564 4.550 -0.000 0.000 0.294 7 Y C 2.168 178.039 175.900 -0.048 0.000 1.142 7 Y CA 0.636 58.620 58.100 -0.194 0.000 1.314 7 Y CB 0.037 38.352 38.460 -0.242 0.000 0.991 7 Y HN 0.318 nan 8.280 nan 0.000 0.555 8 R N 0.894 121.427 120.500 0.055 0.000 2.073 8 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 8 R C 1.734 178.059 176.300 0.041 0.000 1.134 8 R CA 1.758 57.884 56.100 0.043 0.000 0.952 8 R CB -0.354 29.889 30.300 -0.095 0.000 0.850 8 R HN 0.367 nan 8.270 nan 0.000 0.433 9 K N 0.933 121.324 120.400 -0.015 0.000 2.591 9 K HA 0.019 4.339 4.320 -0.000 0.000 0.197 9 K C 0.632 177.247 176.600 0.025 0.000 1.026 9 K CA 0.785 57.067 56.287 -0.007 0.000 1.127 9 K CB 0.298 32.771 32.500 -0.045 0.000 0.871 9 K HN 0.083 nan 8.250 nan 0.000 0.507 10 K N -0.063 120.393 120.400 0.093 0.000 2.438 10 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 10 K C 0.448 177.220 176.600 0.286 0.000 1.081 10 K CA 0.310 56.708 56.287 0.186 0.000 1.053 10 K CB 1.270 33.897 32.500 0.211 0.000 0.908 10 K HN 0.371 nan 8.250 nan 0.000 0.556 11 G N 1.149 110.086 108.800 0.227 0.000 2.136 11 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 11 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 11 G C 0.244 175.267 174.900 0.205 0.000 0.989 11 G CA 0.113 45.317 45.100 0.174 0.000 0.682 11 G HN 0.315 nan 8.290 nan 0.000 0.522 12 Y N -0.946 119.416 120.300 0.103 0.000 2.500 12 Y HA 0.520 5.070 4.550 -0.000 0.000 0.270 12 Y C 1.569 177.514 175.900 0.074 0.000 1.134 12 Y CA 0.663 58.814 58.100 0.085 0.000 1.293 12 Y CB 0.843 39.375 38.460 0.121 0.000 1.063 12 Y HN 0.281 nan 8.280 nan 0.000 0.534 13 V N 0.368 120.435 119.914 0.254 0.000 2.769 13 V HA 0.476 4.596 4.120 -0.000 0.000 0.312 13 V C -0.128 176.063 176.094 0.161 0.000 1.061 13 V CA -0.596 61.826 62.300 0.203 0.000 0.931 13 V CB 1.924 33.895 31.823 0.248 0.000 1.010 13 V HN 0.222 nan 8.190 nan 0.000 0.433 14 T N 4.453 119.089 114.554 0.137 0.000 2.927 14 T HA 0.629 4.979 4.350 -0.000 0.000 0.281 14 T C -2.653 172.121 174.700 0.124 0.000 0.998 14 T CA -1.823 60.343 62.100 0.110 0.000 1.019 14 T CB 1.345 70.260 68.868 0.079 0.000 1.061 14 T HN 0.624 nan 8.240 nan 0.000 0.518 15 P HA 0.064 nan 4.420 nan 0.000 0.266 15 P C -0.166 177.183 177.300 0.082 0.000 1.186 15 P CA -0.291 62.872 63.100 0.106 0.000 0.767 15 P CB 0.160 31.913 31.700 0.087 0.000 0.820 16 V N 3.159 123.110 119.914 0.063 0.000 2.529 16 V HA 0.024 4.144 4.120 -0.000 0.000 0.292 16 V C 0.951 177.045 176.094 -0.000 0.000 1.028 16 V CA 0.546 62.836 62.300 -0.016 0.000 1.074 16 V CB -0.489 31.300 31.823 -0.055 0.000 0.958 16 V HN 0.490 nan 8.190 nan 0.000 0.481 17 K N 3.322 123.698 120.400 -0.040 0.000 2.185 17 K HA 0.464 4.783 4.320 -0.000 0.000 0.240 17 K C -0.225 176.251 176.600 -0.206 0.000 0.983 17 K CA -0.693 55.564 56.287 -0.050 0.000 0.873 17 K CB 0.948 33.507 32.500 0.098 0.000 1.118 17 K HN 0.714 nan 8.250 nan 0.000 0.441 18 N N 0.809 119.420 118.700 -0.148 0.000 2.424 18 N HA 0.064 4.804 4.740 -0.000 0.000 0.271 18 N C 0.117 175.496 175.510 -0.219 0.000 0.985 18 N CA -0.274 52.699 53.050 -0.128 0.000 0.921 18 N CB 1.062 39.559 38.487 0.016 0.000 1.149 18 N HN 0.571 nan 8.380 nan 0.000 0.492 19 Q N 2.791 122.393 119.800 -0.330 0.000 2.369 19 Q HA 0.188 4.528 4.340 -0.000 0.000 0.206 19 Q C 1.034 177.137 176.000 0.172 0.000 0.963 19 Q CA 0.406 56.079 55.803 -0.217 0.000 0.894 19 Q CB -0.019 28.576 28.738 -0.237 0.000 0.965 19 Q HN 0.704 nan 8.270 nan 0.000 0.475 20 G N 1.300 110.154 108.800 0.089 0.000 2.512 20 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 20 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 20 G C 0.094 175.015 174.900 0.035 0.000 1.199 20 G CA 0.153 45.297 45.100 0.075 0.000 0.941 20 G HN 0.277 nan 8.290 nan 0.000 0.569 21 Q N -0.565 119.253 119.800 0.031 0.000 2.320 21 Q HA 0.235 4.575 4.340 -0.000 0.000 0.201 21 Q C 1.082 177.109 176.000 0.045 0.000 0.910 21 Q CA 0.574 56.383 55.803 0.010 0.000 0.946 21 Q CB -0.058 28.676 28.738 -0.007 0.000 1.062 21 Q HN 0.704 nan 8.270 nan 0.000 0.503 22 c N 0.469 119.129 118.600 0.099 0.000 2.350 22 c HA 0.685 5.255 4.570 -0.000 0.000 0.348 22 c C 1.377 175.570 174.090 0.172 0.000 1.260 22 c CA -0.515 55.895 56.329 0.136 0.000 1.966 22 c CB 0.434 43.052 42.510 0.179 0.000 2.380 22 c HN 0.574 nan 8.230 nan 0.000 0.535 23 G N 3.965 112.865 108.800 0.167 0.000 3.541 23 G HA2 0.258 4.218 3.960 -0.000 0.000 0.253 23 G HA3 0.258 4.218 3.960 -0.000 0.000 0.253 23 G C 0.740 175.812 174.900 0.286 0.000 1.017 23 G CA 0.311 45.533 45.100 0.203 0.000 1.832 23 G HN 1.112 nan 8.290 nan 0.000 0.649 24 S N -1.113 114.718 115.700 0.218 0.000 2.561 24 S HA -0.010 4.460 4.470 -0.000 0.000 0.245 24 S C 1.974 176.539 174.600 -0.059 0.000 1.001 24 S CA 0.084 58.279 58.200 -0.009 0.000 1.002 24 S CB -0.838 62.405 63.200 0.070 0.000 0.805 24 S HN 0.694 nan 8.310 nan 0.000 0.458 25 C N 0.425 119.776 119.300 0.084 0.000 2.419 25 C HA 0.027 4.487 4.460 -0.000 0.000 0.281 25 C C 2.584 177.524 174.990 -0.083 0.000 1.336 25 C CA 0.247 59.265 59.018 0.000 0.000 1.770 25 C CB -1.956 25.763 27.740 -0.036 0.000 1.929 25 C HN 0.906 nan 8.230 nan 0.000 0.509 26 W N 2.275 123.540 121.300 -0.058 0.000 2.425 26 W HA 0.149 4.809 4.660 -0.000 0.000 0.277 26 W C 2.060 178.504 176.519 -0.126 0.000 1.231 26 W CA 1.055 58.327 57.345 -0.122 0.000 1.248 26 W CB -1.263 28.105 29.460 -0.153 0.000 1.117 26 W HN 0.444 nan 8.180 nan 0.000 0.568 27 A N 0.941 122.996 122.820 -1.274 0.000 1.897 27 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 27 A C 1.870 179.057 177.584 -0.662 0.000 1.181 27 A CA 1.201 52.508 52.037 -1.217 0.000 0.620 27 A CB -1.344 16.831 19.000 -1.376 0.000 0.821 27 A HN 0.170 nan 8.150 nan 0.000 0.443 28 F N 0.259 119.908 119.950 -0.502 0.000 2.102 28 F HA -0.157 4.370 4.527 0.000 0.000 0.298 28 F C 3.006 178.660 175.800 -0.244 0.000 1.105 28 F CA 1.673 59.464 58.000 -0.349 0.000 1.239 28 F CB -0.564 38.240 39.000 -0.327 0.000 0.991 28 F HN 0.263 nan 8.300 nan 0.000 0.474 29 S N -0.418 115.252 115.700 -0.050 0.000 2.353 29 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 29 S C 2.371 176.961 174.600 -0.017 0.000 1.035 29 S CA 1.983 60.157 58.200 -0.044 0.000 1.025 29 S CB -0.659 62.503 63.200 -0.063 0.000 0.902 29 S HN 0.336 nan 8.310 nan 0.000 0.440 30 S N 0.663 116.311 115.700 -0.086 0.000 2.359 30 S HA -0.114 4.355 4.470 -0.000 0.000 0.223 30 S C 1.907 176.539 174.600 0.054 0.000 1.039 30 S CA 1.555 59.710 58.200 -0.076 0.000 1.042 30 S CB -0.824 62.214 63.200 -0.271 0.000 0.915 30 S HN 0.416 nan 8.310 nan 0.000 0.439 31 V N 1.607 121.477 119.914 -0.074 0.000 2.490 31 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 31 V C 2.506 178.602 176.094 0.004 0.000 1.061 31 V CA 1.854 64.118 62.300 -0.060 0.000 1.064 31 V CB -1.355 30.346 31.823 -0.203 0.000 0.670 31 V HN 0.621 nan 8.190 nan 0.000 0.461 32 G N -0.713 108.098 108.800 0.018 0.000 2.422 32 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 32 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 32 G C 1.724 176.672 174.900 0.079 0.000 1.146 32 G CA 0.939 46.070 45.100 0.051 0.000 0.769 32 G HN 0.609 nan 8.290 nan 0.000 0.547 33 A N 0.386 123.278 122.820 0.121 0.000 1.929 33 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 33 A C 2.385 180.030 177.584 0.102 0.000 1.176 33 A CA 0.861 52.978 52.037 0.133 0.000 0.628 33 A CB -0.318 18.822 19.000 0.235 0.000 0.816 33 A HN 0.334 nan 8.150 nan 0.000 0.444 34 L N -0.628 120.671 121.223 0.127 0.000 2.083 34 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 34 L C 2.535 179.428 176.870 0.038 0.000 1.083 34 L CA 1.591 56.482 54.840 0.085 0.000 0.752 34 L CB -0.446 41.674 42.059 0.102 0.000 0.899 34 L HN 0.484 nan 8.230 nan 0.000 0.433 35 E N -0.357 119.864 120.200 0.035 0.000 2.107 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 35 E C 2.230 178.830 176.600 -0.000 0.000 0.982 35 E CA 0.902 57.311 56.400 0.016 0.000 0.809 35 E CB -0.281 29.436 29.700 0.029 0.000 0.756 35 E HN 0.519 nan 8.360 nan 0.000 0.459 36 G N 1.148 109.967 108.800 0.031 0.000 2.418 36 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 36 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 36 G C 1.560 176.439 174.900 -0.034 0.000 1.158 36 G CA 0.498 45.632 45.100 0.056 0.000 0.771 36 G HN 0.077 nan 8.290 nan 0.000 0.545 37 Q N -0.278 119.507 119.800 -0.025 0.000 2.119 37 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 37 Q C 2.592 178.544 176.000 -0.079 0.000 0.972 37 Q CA 0.628 56.405 55.803 -0.043 0.000 0.847 37 Q CB -0.686 28.042 28.738 -0.016 0.000 0.903 37 Q HN 0.454 nan 8.270 nan 0.000 0.433 38 L N 1.518 122.701 121.223 -0.067 0.000 1.990 38 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 38 L C 2.341 179.134 176.870 -0.127 0.000 1.072 38 L CA 2.080 56.878 54.840 -0.069 0.000 0.755 38 L CB -0.562 41.471 42.059 -0.044 0.000 0.889 38 L HN 0.052 nan 8.230 nan 0.000 0.432 39 K N 0.118 120.396 120.400 -0.204 0.000 2.063 39 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 39 K C 2.224 178.588 176.600 -0.393 0.000 1.048 39 K CA 1.991 58.085 56.287 -0.322 0.000 0.928 39 K CB -0.401 31.809 32.500 -0.484 0.000 0.713 39 K HN 0.356 nan 8.250 nan 0.000 0.442 40 K N -0.094 120.049 120.400 -0.428 0.000 2.032 40 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 40 K C 1.650 178.181 176.600 -0.115 0.000 1.048 40 K CA 1.565 57.701 56.287 -0.252 0.000 0.927 40 K CB -0.012 32.439 32.500 -0.081 0.000 0.712 40 K HN 0.003 nan 8.250 nan 0.000 0.441 41 K N -0.172 120.174 120.400 -0.091 0.000 1.995 41 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 41 K C 2.319 178.889 176.600 -0.050 0.000 1.041 41 K CA 2.057 58.313 56.287 -0.051 0.000 0.942 41 K CB -1.071 31.407 32.500 -0.036 0.000 0.731 41 K HN 0.405 nan 8.250 nan 0.000 0.439 42 T N -2.076 112.444 114.554 -0.056 0.000 3.085 42 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 42 T C 1.476 176.146 174.700 -0.050 0.000 1.127 42 T CA 1.063 63.137 62.100 -0.044 0.000 1.103 42 T CB -0.184 68.663 68.868 -0.036 0.000 0.921 42 T HN 0.432 nan 8.240 nan 0.000 0.510 43 G N 1.146 109.899 108.800 -0.079 0.000 2.184 43 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 43 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 43 G C -0.068 174.791 174.900 -0.069 0.000 0.975 43 G CA 0.397 45.451 45.100 -0.077 0.000 0.642 43 G HN 0.700 nan 8.290 nan 0.000 0.536 44 K N -0.541 119.820 120.400 -0.065 0.000 2.427 44 K HA 0.652 4.972 4.320 -0.000 0.000 0.252 44 K C -0.839 175.732 176.600 -0.049 0.000 0.931 44 K CA -1.038 55.222 56.287 -0.044 0.000 0.793 44 K CB 2.520 35.006 32.500 -0.024 0.000 1.211 44 K HN 0.069 nan 8.250 nan 0.000 0.426 45 L N 3.701 124.903 121.223 -0.035 0.000 2.350 45 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 45 L C -1.062 175.807 176.870 -0.003 0.000 1.099 45 L CA -0.294 54.533 54.840 -0.022 0.000 0.808 45 L CB 0.822 42.880 42.059 -0.001 0.000 1.149 45 L HN 0.509 nan 8.230 nan 0.000 0.442 46 L N 4.029 125.253 121.223 0.002 0.000 2.465 46 L HA 0.467 4.807 4.340 -0.000 0.000 0.257 46 L C -1.177 175.702 176.870 0.014 0.000 0.988 46 L CA -0.616 54.230 54.840 0.010 0.000 0.827 46 L CB 2.385 44.448 42.059 0.007 0.000 1.397 46 L HN 0.654 nan 8.230 nan 0.000 0.410 47 N N 2.672 121.383 118.700 0.018 0.000 2.408 47 N HA 0.463 5.203 4.740 -0.000 0.000 0.257 47 N C -0.400 175.111 175.510 0.002 0.000 1.064 47 N CA -0.209 52.850 53.050 0.014 0.000 0.952 47 N CB 0.958 39.459 38.487 0.024 0.000 1.093 47 N HN 0.403 nan 8.380 nan 0.000 0.490 48 L N 0.574 121.787 121.223 -0.017 0.000 2.439 48 L HA 0.325 4.665 4.340 -0.000 0.000 0.259 48 L C 0.773 177.592 176.870 -0.086 0.000 1.129 48 L CA -0.588 54.233 54.840 -0.032 0.000 0.803 48 L CB 1.044 43.086 42.059 -0.028 0.000 1.161 48 L HN 0.421 nan 8.230 nan 0.000 0.462 49 S N 1.115 116.762 115.700 -0.087 0.000 2.399 49 S HA 0.272 4.741 4.470 -0.000 0.000 0.301 49 S C -1.816 172.598 174.600 -0.309 0.000 1.093 49 S CA -1.458 56.649 58.200 -0.156 0.000 1.077 49 S CB 0.855 64.006 63.200 -0.082 0.000 0.980 49 S HN 0.303 nan 8.310 nan 0.000 0.494 50 P HA -0.045 nan 4.420 nan 0.000 0.220 50 P C 1.420 178.406 177.300 -0.524 0.000 1.152 50 P CA 0.480 63.134 63.100 -0.744 0.000 0.812 50 P CB 0.202 30.984 31.700 -1.530 0.000 0.792 51 Q N 0.359 119.981 119.800 -0.296 0.000 2.124 51 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 51 Q C 2.039 177.720 176.000 -0.532 0.000 0.977 51 Q CA 1.742 57.440 55.803 -0.175 0.000 0.850 51 Q CB -1.247 27.509 28.738 0.030 0.000 0.901 51 Q HN 0.214 nan 8.270 nan 0.000 0.429 52 N N -1.056 117.160 118.700 -0.806 0.000 2.192 52 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 52 N C 1.491 176.772 175.510 -0.382 0.000 1.013 52 N CA 1.072 53.608 53.050 -0.857 0.000 0.863 52 N CB -0.023 38.211 38.487 -0.421 0.000 0.990 52 N HN 0.321 nan 8.380 nan 0.000 0.430 53 L N 0.039 121.062 121.223 -0.333 0.000 2.127 53 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 53 L C 2.357 179.110 176.870 -0.194 0.000 1.080 53 L CA 0.370 55.044 54.840 -0.276 0.000 0.768 53 L CB -0.326 41.522 42.059 -0.353 0.000 0.924 53 L HN 0.026 nan 8.230 nan 0.000 0.444 54 V N 0.209 119.985 119.914 -0.229 0.000 2.287 54 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 54 V C 1.904 178.009 176.094 0.018 0.000 1.053 54 V CA 2.077 64.354 62.300 -0.038 0.000 1.027 54 V CB -0.506 31.296 31.823 -0.035 0.000 0.646 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 D N -1.258 119.113 120.400 -0.048 0.000 2.289 55 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 55 D C 1.900 178.174 176.300 -0.042 0.000 0.966 55 D CA 1.149 55.151 54.000 0.004 0.000 0.868 55 D CB -0.116 40.743 40.800 0.098 0.000 0.943 55 D HN 0.505 nan 8.370 nan 0.000 0.514 56 c N 0.071 118.567 118.600 -0.174 0.000 2.609 56 c HA 0.168 4.738 4.570 -0.000 0.000 0.305 56 c C 1.260 175.050 174.090 -0.500 0.000 1.319 56 c CA -0.398 55.733 56.329 -0.330 0.000 1.793 56 c CB 0.086 42.328 42.510 -0.448 0.000 2.260 56 c HN -0.011 nan 8.230 nan 0.000 0.535 57 V N 3.727 123.364 119.914 -0.463 0.000 2.242 57 V HA 0.037 4.157 4.120 -0.000 0.000 0.242 57 V C 1.606 177.616 176.094 -0.141 0.000 1.240 57 V CA 0.931 63.052 62.300 -0.299 0.000 1.211 57 V CB -0.774 31.000 31.823 -0.082 0.000 1.338 57 V HN 0.719 nan 8.190 nan 0.000 0.499 58 S N 2.292 117.923 115.700 -0.115 0.000 2.440 58 S HA -0.204 4.266 4.470 -0.000 0.000 0.238 58 S C 1.443 175.999 174.600 -0.073 0.000 1.010 58 S CA 1.116 59.275 58.200 -0.069 0.000 0.972 58 S CB -0.186 62.991 63.200 -0.037 0.000 0.774 58 S HN 0.698 nan 8.310 nan 0.000 0.501 59 E N 1.754 121.905 120.200 -0.081 0.000 2.338 59 E HA 0.148 4.498 4.350 -0.000 0.000 0.197 59 E C 0.520 177.030 176.600 -0.150 0.000 1.007 59 E CA 0.393 56.742 56.400 -0.084 0.000 0.849 59 E CB -0.219 29.445 29.700 -0.061 0.000 0.774 59 E HN 0.737 nan 8.360 nan 0.000 0.506 60 N N -0.365 118.199 118.700 -0.227 0.000 2.518 60 N HA 0.091 4.831 4.740 -0.000 0.000 0.284 60 N C -0.071 175.292 175.510 -0.245 0.000 1.230 60 N CA -0.602 52.214 53.050 -0.392 0.000 0.941 60 N CB 0.879 38.866 38.487 -0.832 0.000 1.219 60 N HN -0.154 nan 8.380 nan 0.000 0.560 61 D N -0.333 119.904 120.400 -0.272 0.000 2.339 61 D HA 0.149 4.789 4.640 -0.000 0.000 0.217 61 D C 1.109 177.406 176.300 -0.004 0.000 1.050 61 D CA 0.337 54.264 54.000 -0.123 0.000 0.856 61 D CB 0.003 40.721 40.800 -0.137 0.000 0.922 61 D HN 0.799 nan 8.370 nan 0.000 0.518 62 G N 0.349 109.210 108.800 0.101 0.000 2.536 62 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.277 62 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.277 62 G C 1.327 176.404 174.900 0.295 0.000 1.155 62 G CA 0.179 45.412 45.100 0.222 0.000 0.960 62 G HN 0.338 nan 8.290 nan 0.000 0.544 63 c N 2.360 121.067 118.600 0.178 0.000 2.539 63 c HA 0.411 4.981 4.570 -0.000 0.000 0.271 63 c C 2.782 176.956 174.090 0.140 0.000 1.412 63 c CA 1.254 57.687 56.329 0.173 0.000 1.729 63 c CB -1.313 41.261 42.510 0.107 0.000 1.739 63 c HN 1.072 nan 8.230 nan 0.000 0.570 64 G N -0.300 108.555 108.800 0.093 0.000 2.539 64 G HA2 0.474 4.434 3.960 -0.000 0.000 0.215 64 G HA3 0.474 4.434 3.960 -0.000 0.000 0.215 64 G C 0.609 175.505 174.900 -0.007 0.000 1.141 64 G CA 1.013 46.130 45.100 0.029 0.000 0.806 64 G HN 0.769 nan 8.290 nan 0.000 0.533 65 G N -2.590 106.196 108.800 -0.023 0.000 2.352 65 G HA2 0.571 4.531 3.960 -0.000 0.000 0.302 65 G HA3 0.571 4.531 3.960 -0.000 0.000 0.302 65 G C -0.590 173.807 174.900 -0.838 0.000 1.370 65 G CA -0.023 44.930 45.100 -0.245 0.000 0.918 65 G HN 1.426 nan 8.290 nan 0.000 0.610 66 G N -1.788 106.231 108.800 -1.303 0.000 2.355 66 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 66 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 66 G C -1.976 172.193 174.900 -1.219 0.000 1.507 66 G CA -0.670 43.377 45.100 -1.755 0.000 0.823 66 G HN 0.998 nan 8.290 nan 0.000 0.569 67 Y N 0.234 120.130 120.300 -0.673 0.000 2.387 67 Y HA 0.512 5.062 4.550 -0.000 0.000 0.336 67 Y C 1.718 177.461 175.900 -0.260 0.000 1.067 67 Y CA -0.889 57.012 58.100 -0.331 0.000 1.114 67 Y CB 2.002 40.303 38.460 -0.266 0.000 1.208 67 Y HN 0.455 nan 8.280 nan 0.000 0.458 68 M N 0.261 119.837 119.600 -0.040 0.000 2.117 68 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 68 M C 2.151 177.974 176.300 -0.794 0.000 1.065 68 M CA 2.165 57.248 55.300 -0.362 0.000 1.114 68 M CB -1.030 31.359 32.600 -0.351 0.000 1.361 68 M HN 0.865 nan 8.290 nan 0.000 0.408 69 T N -1.536 112.744 114.554 -0.457 0.000 2.737 69 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 69 T C 1.736 176.146 174.700 -0.485 0.000 1.040 69 T CA 1.854 63.629 62.100 -0.542 0.000 1.142 69 T CB -0.908 67.674 68.868 -0.478 0.000 0.861 69 T HN 0.489 nan 8.240 nan 0.000 0.456 70 N N 1.600 120.137 118.700 -0.271 0.000 2.188 70 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 70 N C 2.271 177.746 175.510 -0.059 0.000 1.018 70 N CA 1.106 54.072 53.050 -0.141 0.000 0.858 70 N CB -0.273 38.141 38.487 -0.122 0.000 0.989 70 N HN 0.603 nan 8.380 nan 0.000 0.426 71 A N 0.842 123.609 122.820 -0.088 0.000 1.968 71 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 71 A C 1.688 179.316 177.584 0.073 0.000 1.169 71 A CA 0.819 52.888 52.037 0.054 0.000 0.638 71 A CB -0.477 18.560 19.000 0.062 0.000 0.812 71 A HN 0.088 nan 8.150 nan 0.000 0.446 72 F N -0.208 119.738 119.950 -0.007 0.000 2.051 72 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 72 F C 2.541 178.346 175.800 0.009 0.000 1.122 72 F CA 1.537 59.516 58.000 -0.034 0.000 1.201 72 F CB -1.268 37.629 39.000 -0.171 0.000 0.978 72 F HN 0.241 nan 8.300 nan 0.000 0.472 73 Q N -0.579 119.326 119.800 0.175 0.000 2.173 73 Q HA -0.282 4.058 4.340 -0.000 0.000 0.208 73 Q C 2.081 178.162 176.000 0.135 0.000 0.989 73 Q CA 1.918 57.826 55.803 0.175 0.000 0.872 73 Q CB -0.810 28.004 28.738 0.126 0.000 0.909 73 Q HN 0.549 nan 8.270 nan 0.000 0.420 74 Y N -0.915 119.406 120.300 0.035 0.000 2.163 74 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 74 Y C 1.779 177.673 175.900 -0.010 0.000 1.136 74 Y CA 1.524 59.626 58.100 0.004 0.000 1.147 74 Y CB -0.310 38.146 38.460 -0.007 0.000 0.987 74 Y HN -0.025 nan 8.280 nan 0.000 0.509 75 V N 1.306 121.081 119.914 -0.232 0.000 2.759 75 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 75 V C 2.355 178.324 176.094 -0.208 0.000 1.080 75 V CA 2.108 64.222 62.300 -0.311 0.000 1.101 75 V CB -0.668 31.126 31.823 -0.048 0.000 0.698 75 V HN 0.532 nan 8.190 nan 0.000 0.477 76 Q N 1.048 120.792 119.800 -0.093 0.000 2.089 76 Q HA -0.170 4.170 4.340 -0.000 0.000 0.195 76 Q C 2.328 178.278 176.000 -0.083 0.000 0.963 76 Q CA 1.467 57.242 55.803 -0.047 0.000 0.834 76 Q CB 0.018 28.778 28.738 0.037 0.000 0.906 76 Q HN 0.783 nan 8.270 nan 0.000 0.452 77 K N -0.709 119.636 120.400 -0.091 0.000 2.366 77 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 77 K C 1.273 177.785 176.600 -0.146 0.000 1.044 77 K CA 1.541 57.781 56.287 -0.078 0.000 0.973 77 K CB -0.057 32.433 32.500 -0.016 0.000 0.767 77 K HN 0.064 nan 8.250 nan 0.000 0.475 78 N N 1.653 120.164 118.700 -0.315 0.000 2.322 78 N HA -0.057 4.683 4.740 -0.000 0.000 0.181 78 N C -0.699 174.614 175.510 -0.329 0.000 1.088 78 N CA 0.002 52.818 53.050 -0.391 0.000 0.885 78 N CB 0.203 38.213 38.487 -0.795 0.000 1.013 78 N HN 0.268 nan 8.380 nan 0.000 0.472 79 R N -0.915 119.421 120.500 -0.274 0.000 3.152 79 R HA -0.095 4.245 4.340 -0.000 0.000 0.252 79 R C -0.630 175.593 176.300 -0.129 0.000 0.930 79 R CA 0.676 56.682 56.100 -0.156 0.000 0.642 79 R CB -2.779 27.475 30.300 -0.077 0.000 1.205 79 R HN 0.279 nan 8.270 nan 0.000 0.452 80 G N 0.472 109.165 108.800 -0.178 0.000 2.301 80 G HA2 0.350 4.310 3.960 -0.000 0.000 0.290 80 G HA3 0.350 4.310 3.960 -0.000 0.000 0.290 80 G C -1.157 173.700 174.900 -0.071 0.000 1.669 80 G CA -0.473 44.610 45.100 -0.028 0.000 0.945 80 G HN 0.546 nan 8.290 nan 0.000 0.710 81 I N 1.354 122.013 120.570 0.148 0.000 2.569 81 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 81 I C -0.793 175.493 176.117 0.281 0.000 1.088 81 I CA -0.997 60.431 61.300 0.215 0.000 1.047 81 I CB 1.718 39.774 38.000 0.094 0.000 1.237 81 I HN 0.508 nan 8.210 nan 0.000 0.421 82 D N 4.525 125.131 120.400 0.344 0.000 2.371 82 D HA 0.223 4.863 4.640 -0.000 0.000 0.242 82 D C 0.037 176.404 176.300 0.113 0.000 1.218 82 D CA 0.132 54.252 54.000 0.199 0.000 0.945 82 D CB 1.196 42.138 40.800 0.237 0.000 1.137 82 D HN 0.586 nan 8.370 nan 0.000 0.464 83 S N -0.360 115.390 115.700 0.082 0.000 2.707 83 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 83 S C 1.051 175.689 174.600 0.063 0.000 1.179 83 S CA -0.616 57.616 58.200 0.053 0.000 0.992 83 S CB 1.801 65.025 63.200 0.040 0.000 1.030 83 S HN 0.401 nan 8.310 nan 0.000 0.554 84 E N 0.835 121.060 120.200 0.042 0.000 2.058 84 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 84 E C 1.412 178.059 176.600 0.079 0.000 0.997 84 E CA 1.843 58.276 56.400 0.056 0.000 0.801 84 E CB -0.514 29.211 29.700 0.041 0.000 0.746 84 E HN 0.777 nan 8.360 nan 0.000 0.450 85 D N -0.837 119.597 120.400 0.058 0.000 2.309 85 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 85 D C 1.427 177.755 176.300 0.048 0.000 0.968 85 D CA 1.188 55.218 54.000 0.049 0.000 0.882 85 D CB -0.142 40.678 40.800 0.033 0.000 0.918 85 D HN 0.264 nan 8.370 nan 0.000 0.503 86 A N -1.335 121.522 122.820 0.062 0.000 2.081 86 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 86 A C 0.295 177.943 177.584 0.107 0.000 1.158 86 A CA 0.300 52.368 52.037 0.051 0.000 0.724 86 A CB 0.019 19.041 19.000 0.037 0.000 0.826 86 A HN 0.275 nan 8.150 nan 0.000 0.463 87 Y N -0.392 119.911 120.300 0.005 0.000 2.583 87 Y HA 0.349 4.899 4.550 -0.000 0.000 0.303 87 Y C -3.150 172.770 175.900 0.035 0.000 1.108 87 Y CA -3.308 54.803 58.100 0.019 0.000 1.252 87 Y CB 0.504 38.986 38.460 0.036 0.000 1.114 87 Y HN 0.020 nan 8.280 nan 0.000 0.594 88 P HA -0.084 nan 4.420 nan 0.000 0.267 88 P C -0.960 176.488 177.300 0.246 0.000 1.201 88 P CA 0.496 63.717 63.100 0.202 0.000 0.775 88 P CB 0.431 32.207 31.700 0.126 0.000 0.854 89 Y N 2.784 123.122 120.300 0.064 0.000 2.436 89 Y HA 0.214 4.764 4.550 -0.000 0.000 0.343 89 Y C 1.114 177.055 175.900 0.068 0.000 1.008 89 Y CA -0.369 57.757 58.100 0.044 0.000 1.241 89 Y CB 0.201 38.688 38.460 0.046 0.000 1.153 89 Y HN 0.126 nan 8.280 nan 0.000 0.521 90 V N 2.829 122.561 119.914 -0.304 0.000 3.647 90 V HA 0.331 4.450 4.120 -0.000 0.000 0.279 90 V C 1.227 177.088 176.094 -0.389 0.000 1.314 90 V CA 0.447 62.601 62.300 -0.243 0.000 1.125 90 V CB -0.313 31.445 31.823 -0.108 0.000 0.907 90 V HN 1.177 nan 8.190 nan 0.000 0.434 91 G N 0.627 108.900 108.800 -0.877 0.000 2.179 91 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 91 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 91 G C 0.001 174.728 174.900 -0.289 0.000 1.010 91 G CA 0.915 45.648 45.100 -0.612 0.000 0.736 91 G HN 1.317 nan 8.290 nan 0.000 0.513 92 Q N -1.942 117.701 119.800 -0.261 0.000 2.829 92 Q HA 0.512 4.852 4.340 -0.000 0.000 0.296 92 Q C -1.085 174.882 176.000 -0.056 0.000 0.893 92 Q CA -1.093 54.650 55.803 -0.099 0.000 0.772 92 Q CB 0.677 29.375 28.738 -0.068 0.000 1.489 92 Q HN 0.288 nan 8.270 nan 0.000 0.420 93 E N 0.901 121.096 120.200 -0.007 0.000 2.354 93 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 93 E C -0.722 175.888 176.600 0.017 0.000 1.036 93 E CA 0.125 56.535 56.400 0.017 0.000 0.876 93 E CB 0.794 30.511 29.700 0.028 0.000 1.009 93 E HN 0.517 nan 8.360 nan 0.000 0.416 94 E N 0.394 120.616 120.200 0.037 0.000 2.447 94 E HA 0.382 4.732 4.350 -0.000 0.000 0.279 94 E C -1.183 175.455 176.600 0.063 0.000 1.053 94 E CA -1.021 55.405 56.400 0.043 0.000 0.840 94 E CB 0.677 30.405 29.700 0.046 0.000 1.409 94 E HN 0.184 nan 8.360 nan 0.000 0.461 95 S N 0.398 116.130 115.700 0.054 0.000 2.549 95 S HA 0.016 4.486 4.470 -0.000 0.000 0.286 95 S C 0.199 174.865 174.600 0.110 0.000 1.314 95 S CA -0.627 57.610 58.200 0.061 0.000 1.062 95 S CB 0.380 63.602 63.200 0.037 0.000 0.865 95 S HN 0.600 nan 8.310 nan 0.000 0.498 96 c N 5.408 124.081 118.600 0.123 0.000 2.590 96 c HA 0.187 4.757 4.570 -0.000 0.000 0.411 96 c C 0.723 174.937 174.090 0.206 0.000 1.420 96 c CA 0.034 56.487 56.329 0.206 0.000 1.643 96 c CB -1.606 40.990 42.510 0.143 0.000 2.528 96 c HN 0.865 nan 8.230 nan 0.000 0.606 97 M N 6.644 126.415 119.600 0.284 0.000 3.114 97 M HA 0.164 4.644 4.480 -0.000 0.000 0.386 97 M C -0.490 175.822 176.300 0.019 0.000 1.417 97 M CA -0.312 54.971 55.300 -0.029 0.000 0.785 97 M CB 0.097 32.469 32.600 -0.380 0.000 1.413 97 M HN 0.794 nan 8.290 nan 0.000 0.498 98 Y N 2.135 122.593 120.300 0.264 0.000 2.729 98 Y HA 0.034 4.584 4.550 -0.000 0.000 0.331 98 Y C 0.161 176.130 175.900 0.115 0.000 1.208 98 Y CA 0.456 58.729 58.100 0.289 0.000 1.521 98 Y CB 0.197 38.821 38.460 0.272 0.000 1.233 98 Y HN 0.315 nan 8.280 nan 0.000 0.539 99 N N 9.445 127.841 118.700 -0.507 0.000 2.699 99 N HA 0.278 5.018 4.740 -0.000 0.000 0.232 99 N C -1.970 173.098 175.510 -0.735 0.000 1.027 99 N CA -2.611 50.168 53.050 -0.452 0.000 0.920 99 N CB 1.002 39.329 38.487 -0.266 0.000 1.148 99 N HN 0.354 nan 8.380 nan 0.000 0.509 100 P HA -0.262 nan 4.420 nan 0.000 0.218 100 P C 1.009 178.196 177.300 -0.189 0.000 1.150 100 P CA 1.706 64.582 63.100 -0.373 0.000 0.841 100 P CB -0.047 31.646 31.700 -0.012 0.000 0.784 101 T N -3.053 111.405 114.554 -0.161 0.000 2.821 101 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 101 T C 2.206 176.859 174.700 -0.080 0.000 1.046 101 T CA 1.416 63.465 62.100 -0.086 0.000 1.139 101 T CB -1.667 67.159 68.868 -0.069 0.000 0.871 101 T HN 0.152 nan 8.240 nan 0.000 0.454 102 G N 1.266 109.992 108.800 -0.124 0.000 2.776 102 G HA2 0.019 3.979 3.960 -0.000 0.000 0.209 102 G HA3 0.019 3.979 3.960 -0.000 0.000 0.209 102 G C 0.450 175.335 174.900 -0.025 0.000 1.145 102 G CA -0.395 44.664 45.100 -0.069 0.000 0.791 102 G HN 0.666 nan 8.290 nan 0.000 0.530 103 K N 0.497 120.885 120.400 -0.020 0.000 2.511 103 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 103 K C 0.811 177.452 176.600 0.069 0.000 1.008 103 K CA 0.448 56.793 56.287 0.097 0.000 1.050 103 K CB 0.513 33.108 32.500 0.158 0.000 0.889 103 K HN 0.020 nan 8.250 nan 0.000 0.484 104 A N 3.160 126.027 122.820 0.079 0.000 2.551 104 A HA 0.450 4.770 4.320 -0.000 0.000 0.252 104 A C -0.329 177.280 177.584 0.041 0.000 1.199 104 A CA 0.409 52.475 52.037 0.048 0.000 0.972 104 A CB 0.601 19.625 19.000 0.040 0.000 1.153 104 A HN 0.761 nan 8.150 nan 0.000 0.559 105 A N -0.442 122.409 122.820 0.052 0.000 2.608 105 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 105 A C -1.121 176.481 177.584 0.030 0.000 1.066 105 A CA -0.581 51.477 52.037 0.034 0.000 0.676 105 A CB 1.018 20.035 19.000 0.029 0.000 1.277 105 A HN 0.115 nan 8.150 nan 0.000 0.413 106 K N -0.872 119.536 120.400 0.014 0.000 2.466 106 K HA 0.761 5.081 4.320 -0.000 0.000 0.260 106 K C -1.218 175.383 176.600 0.003 0.000 1.011 106 K CA -0.404 55.883 56.287 -0.000 0.000 0.871 106 K CB 2.437 34.936 32.500 -0.001 0.000 1.404 106 K HN 1.434 nan 8.250 nan 0.000 0.450 107 C N -0.488 118.811 119.300 -0.002 0.000 3.082 107 C HA 0.584 5.044 4.460 -0.000 0.000 0.324 107 C C -0.773 174.219 174.990 0.004 0.000 1.210 107 C CA -0.984 58.037 59.018 0.006 0.000 1.366 107 C CB 1.314 29.067 27.740 0.021 0.000 1.756 107 C HN 1.026 nan 8.230 nan 0.000 0.485 108 R N 2.861 123.362 120.500 0.002 0.000 2.935 108 R HA 0.662 5.002 4.340 -0.000 0.000 0.354 108 R C 0.694 176.990 176.300 -0.006 0.000 1.206 108 R CA 0.335 56.434 56.100 -0.002 0.000 1.082 108 R CB 0.119 30.414 30.300 -0.008 0.000 1.431 108 R HN 2.054 nan 8.270 nan 0.000 0.582 109 G N 1.039 109.856 108.800 0.029 0.000 2.306 109 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.262 109 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.262 109 G C -1.571 173.376 174.900 0.078 0.000 1.263 109 G CA -0.499 44.620 45.100 0.032 0.000 1.088 109 G HN 0.455 nan 8.290 nan 0.000 0.489 110 Y N -1.969 118.225 120.300 -0.176 0.000 2.638 110 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 110 Y C -0.935 174.731 175.900 -0.391 0.000 1.182 110 Y CA -1.469 56.426 58.100 -0.341 0.000 1.102 110 Y CB 0.841 39.131 38.460 -0.284 0.000 1.343 110 Y HN 0.730 nan 8.280 nan 0.000 0.463 111 R N 2.447 122.569 120.500 -0.629 0.000 2.534 111 R HA 0.393 4.733 4.340 -0.000 0.000 0.301 111 R C -0.686 175.253 176.300 -0.602 0.000 0.961 111 R CA -0.939 54.703 56.100 -0.763 0.000 0.871 111 R CB 2.552 32.211 30.300 -1.068 0.000 1.170 111 R HN 0.813 nan 8.270 nan 0.000 0.446 112 E N 2.309 122.368 120.200 -0.234 0.000 2.622 112 E HA 0.388 4.738 4.350 -0.000 0.000 0.255 112 E C 0.106 176.677 176.600 -0.048 0.000 1.313 112 E CA -0.588 55.771 56.400 -0.068 0.000 1.011 112 E CB 0.937 30.642 29.700 0.008 0.000 1.173 112 E HN 0.254 nan 8.360 nan 0.000 0.601 113 I N 0.928 121.511 120.570 0.022 0.000 2.647 113 I HA 0.247 4.417 4.170 -0.000 0.000 0.295 113 I C -2.370 173.766 176.117 0.032 0.000 1.078 113 I CA -2.583 58.750 61.300 0.056 0.000 1.048 113 I CB 1.039 39.090 38.000 0.086 0.000 1.239 113 I HN 0.108 nan 8.210 nan 0.000 0.421 114 P HA -0.019 nan 4.420 nan 0.000 0.256 114 P C -0.241 177.070 177.300 0.019 0.000 1.173 114 P CA 0.264 63.376 63.100 0.021 0.000 0.768 114 P CB 0.201 31.917 31.700 0.026 0.000 0.758 115 E N 2.679 122.885 120.200 0.011 0.000 2.729 115 E HA 0.076 4.426 4.350 -0.000 0.000 0.246 115 E C 1.262 177.871 176.600 0.015 0.000 0.984 115 E CA 1.017 57.423 56.400 0.010 0.000 0.951 115 E CB -0.302 29.401 29.700 0.004 0.000 0.914 115 E HN 0.794 nan 8.360 nan 0.000 0.509 116 G N 3.884 112.694 108.800 0.017 0.000 2.137 116 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 116 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 116 G C 0.010 174.930 174.900 0.035 0.000 1.002 116 G CA -0.181 44.934 45.100 0.025 0.000 0.702 116 G HN 0.541 nan 8.290 nan 0.000 0.515 117 N N 0.634 119.355 118.700 0.035 0.000 2.609 117 N HA 0.301 5.041 4.740 -0.000 0.000 0.234 117 N C 1.199 176.752 175.510 0.071 0.000 1.001 117 N CA -0.225 52.854 53.050 0.049 0.000 0.926 117 N CB 0.651 39.164 38.487 0.044 0.000 1.130 117 N HN 0.518 nan 8.380 nan 0.000 0.510 118 E N 1.411 121.675 120.200 0.107 0.000 2.152 118 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 118 E C 1.075 177.800 176.600 0.208 0.000 0.983 118 E CA 0.727 57.252 56.400 0.208 0.000 0.818 118 E CB 0.450 30.313 29.700 0.273 0.000 0.758 118 E HN 0.400 nan 8.360 nan 0.000 0.467 119 K N 0.738 121.203 120.400 0.109 0.000 2.002 119 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 119 K C 2.123 178.772 176.600 0.080 0.000 1.048 119 K CA 1.157 57.483 56.287 0.065 0.000 0.930 119 K CB -0.553 31.966 32.500 0.032 0.000 0.714 119 K HN 0.059 nan 8.250 nan 0.000 0.438 120 A N 1.508 124.375 122.820 0.080 0.000 1.933 120 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 120 A C 2.244 179.893 177.584 0.108 0.000 1.175 120 A CA 1.311 53.398 52.037 0.083 0.000 0.628 120 A CB -0.560 18.485 19.000 0.074 0.000 0.814 120 A HN 0.236 nan 8.150 nan 0.000 0.444 121 L N -0.015 121.276 121.223 0.114 0.000 2.056 121 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 121 L C 2.288 179.286 176.870 0.213 0.000 1.078 121 L CA 2.630 57.523 54.840 0.089 0.000 0.749 121 L CB -0.491 41.521 42.059 -0.079 0.000 0.901 121 L HN 0.453 nan 8.230 nan 0.000 0.433 122 K N -0.593 120.016 120.400 0.347 0.000 2.032 122 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 122 K C 2.340 179.066 176.600 0.209 0.000 1.048 122 K CA 1.622 58.088 56.287 0.298 0.000 0.927 122 K CB -0.164 32.296 32.500 -0.066 0.000 0.712 122 K HN 0.300 nan 8.250 nan 0.000 0.441 123 R N -0.117 120.459 120.500 0.127 0.000 2.105 123 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 123 R C 2.367 178.723 176.300 0.093 0.000 1.135 123 R CA 1.281 57.441 56.100 0.100 0.000 0.967 123 R CB -0.299 30.042 30.300 0.067 0.000 0.861 123 R HN 0.300 nan 8.270 nan 0.000 0.442 124 A N 0.422 123.295 122.820 0.088 0.000 1.855 124 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 124 A C 2.290 179.869 177.584 -0.007 0.000 1.191 124 A CA 1.338 53.368 52.037 -0.013 0.000 0.613 124 A CB -0.638 18.391 19.000 0.048 0.000 0.829 124 A HN 0.128 nan 8.150 nan 0.000 0.442 125 V N -0.083 119.917 119.914 0.144 0.000 2.469 125 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 125 V C 2.950 179.217 176.094 0.288 0.000 1.064 125 V CA 1.929 64.365 62.300 0.227 0.000 1.066 125 V CB -1.081 30.997 31.823 0.426 0.000 0.667 125 V HN 0.632 nan 8.190 nan 0.000 0.461 126 A N -0.322 122.678 122.820 0.299 0.000 1.874 126 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 126 A C 2.331 179.998 177.584 0.139 0.000 1.189 126 A CA 1.531 53.715 52.037 0.245 0.000 0.615 126 A CB -0.336 18.829 19.000 0.274 0.000 0.830 126 A HN 0.440 nan 8.150 nan 0.000 0.443 127 R N -0.778 119.762 120.500 0.066 0.000 2.052 127 R HA 0.035 4.374 4.340 -0.000 0.000 0.226 127 R C 2.041 178.309 176.300 -0.053 0.000 1.145 127 R CA 1.659 57.761 56.100 0.004 0.000 0.952 127 R CB -0.534 29.747 30.300 -0.031 0.000 0.847 127 R HN 0.340 nan 8.270 nan 0.000 0.431 128 V N -0.997 118.809 119.914 -0.180 0.000 2.379 128 V HA 0.275 4.395 4.120 -0.000 0.000 0.243 128 V C 1.300 177.254 176.094 -0.232 0.000 1.035 128 V CA 1.306 63.430 62.300 -0.294 0.000 1.035 128 V CB -0.620 30.771 31.823 -0.720 0.000 0.673 128 V HN 0.657 nan 8.190 nan 0.000 0.457 129 G N -0.380 108.260 108.800 -0.267 0.000 2.297 129 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 129 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 129 G C -3.090 171.567 174.900 -0.405 0.000 1.267 129 G CA -0.667 44.044 45.100 -0.648 0.000 1.127 129 G HN 0.195 nan 8.290 nan 0.000 0.498 130 P HA 0.349 nan 4.420 nan 0.000 0.256 130 P C -0.028 177.269 177.300 -0.005 0.000 1.173 130 P CA 0.110 63.145 63.100 -0.107 0.000 0.768 130 P CB 0.685 32.355 31.700 -0.051 0.000 0.758 131 V N 3.953 123.896 119.914 0.049 0.000 2.630 131 V HA 0.270 4.390 4.120 -0.000 0.000 0.305 131 V C 0.439 176.600 176.094 0.112 0.000 1.046 131 V CA -0.373 61.993 62.300 0.110 0.000 0.934 131 V CB 1.982 33.866 31.823 0.103 0.000 1.003 131 V HN 0.339 nan 8.190 nan 0.000 0.451 132 S N 3.094 118.897 115.700 0.173 0.000 2.452 132 S HA 0.572 5.042 4.470 -0.000 0.000 0.284 132 S C -0.178 174.470 174.600 0.080 0.000 1.171 132 S CA -0.486 57.796 58.200 0.137 0.000 1.064 132 S CB 1.073 64.411 63.200 0.229 0.000 0.967 132 S HN 0.785 nan 8.310 nan 0.000 0.484 133 V N 0.416 120.335 119.914 0.009 0.000 3.046 133 V HA 1.055 5.175 4.120 -0.000 0.000 0.316 133 V C -0.397 175.669 176.094 -0.048 0.000 1.104 133 V CA -1.277 61.005 62.300 -0.030 0.000 1.006 133 V CB 1.572 33.338 31.823 -0.095 0.000 1.058 133 V HN 0.855 nan 8.190 nan 0.000 0.440 134 A N 3.183 125.977 122.820 -0.043 0.000 2.393 134 A HA 0.956 5.276 4.320 -0.000 0.000 0.306 134 A C -0.587 176.967 177.584 -0.050 0.000 1.050 134 A CA -0.533 51.475 52.037 -0.049 0.000 0.724 134 A CB 1.263 20.258 19.000 -0.008 0.000 1.248 134 A HN 1.849 nan 8.150 nan 0.000 0.424 135 I N -1.670 118.861 120.570 -0.066 0.000 3.343 135 I HA 0.694 4.864 4.170 -0.000 0.000 0.315 135 I C -1.123 174.941 176.117 -0.088 0.000 1.153 135 I CA -0.981 60.278 61.300 -0.068 0.000 0.952 135 I CB 2.086 40.035 38.000 -0.084 0.000 1.287 135 I HN 0.471 nan 8.210 nan 0.000 0.472 136 D N 1.796 122.134 120.400 -0.103 0.000 2.339 136 D HA 0.561 5.201 4.640 -0.000 0.000 0.241 136 D C 0.334 176.458 176.300 -0.293 0.000 1.183 136 D CA -0.151 53.778 54.000 -0.119 0.000 0.859 136 D CB 1.622 42.388 40.800 -0.056 0.000 1.067 136 D HN 0.715 nan 8.370 nan 0.000 0.484 137 A N 2.850 125.475 122.820 -0.325 0.000 2.390 137 A HA 0.151 4.471 4.320 -0.000 0.000 0.232 137 A C 0.868 178.319 177.584 -0.223 0.000 1.233 137 A CA -0.332 51.344 52.037 -0.601 0.000 0.907 137 A CB 0.245 18.931 19.000 -0.523 0.000 0.967 137 A HN 0.405 nan 8.150 nan 0.000 0.512 138 S N 0.718 116.352 115.700 -0.110 0.000 3.072 138 S HA 0.534 5.004 4.470 -0.000 0.000 0.306 138 S C -0.898 173.701 174.600 -0.003 0.000 1.207 138 S CA 0.236 58.418 58.200 -0.031 0.000 1.008 138 S CB -0.508 62.679 63.200 -0.022 0.000 1.390 138 S HN 0.375 nan 8.310 nan 0.000 0.523 139 L N 2.465 123.710 121.223 0.037 0.000 2.902 139 L HA 0.187 4.526 4.340 -0.000 0.000 0.261 139 L C 0.993 177.900 176.870 0.061 0.000 0.928 139 L CA -0.044 54.838 54.840 0.070 0.000 1.024 139 L CB 0.899 43.030 42.059 0.120 0.000 1.629 139 L HN 0.475 nan 8.230 nan 0.000 0.478 140 T N -1.554 113.006 114.554 0.010 0.000 2.788 140 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 140 T C 1.705 175.980 174.700 -0.708 0.000 1.044 140 T CA 1.598 63.630 62.100 -0.114 0.000 1.139 140 T CB -0.246 68.687 68.868 0.108 0.000 0.867 140 T HN 0.726 nan 8.240 nan 0.000 0.454 141 S N 1.466 116.875 115.700 -0.486 0.000 2.399 141 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 141 S C 1.747 176.050 174.600 -0.495 0.000 1.022 141 S CA 0.722 58.562 58.200 -0.600 0.000 0.983 141 S CB -0.903 62.385 63.200 0.145 0.000 0.803 141 S HN 0.508 nan 8.310 nan 0.000 0.480 142 F N 2.542 122.229 119.950 -0.437 0.000 2.128 142 F HA 0.032 4.559 4.527 -0.000 0.000 0.295 142 F C 2.638 178.384 175.800 -0.090 0.000 1.100 142 F CA 1.377 59.053 58.000 -0.540 0.000 1.260 142 F CB -0.469 38.334 39.000 -0.327 0.000 1.009 142 F HN 0.141 nan 8.300 nan 0.000 0.476 143 Q N -0.157 119.721 119.800 0.130 0.000 2.096 143 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 143 Q C 1.607 177.811 176.000 0.340 0.000 0.982 143 Q CA 1.951 57.972 55.803 0.364 0.000 0.850 143 Q CB -0.671 28.201 28.738 0.223 0.000 0.901 143 Q HN 0.641 nan 8.270 nan 0.000 0.422 144 F N -1.593 118.478 119.950 0.201 0.000 2.663 144 F HA 0.253 4.780 4.527 0.000 0.000 0.299 144 F C 0.182 175.959 175.800 -0.039 0.000 1.143 144 F CA -1.560 56.485 58.000 0.075 0.000 1.387 144 F CB -1.174 37.855 39.000 0.049 0.000 1.019 144 F HN -0.101 nan 8.300 nan 0.000 0.523 145 Y N 2.035 122.256 120.300 -0.132 0.000 2.550 145 Y HA 0.308 4.858 4.550 -0.000 0.000 0.343 145 Y C 1.341 177.054 175.900 -0.312 0.000 1.245 145 Y CA 0.296 58.257 58.100 -0.231 0.000 1.462 145 Y CB 1.121 39.285 38.460 -0.493 0.000 1.340 145 Y HN 0.251 nan 8.280 nan 0.000 0.604 146 S N 2.194 117.222 115.700 -1.120 0.000 2.761 146 S HA 0.244 4.714 4.470 -0.000 0.000 0.273 146 S C -0.613 173.441 174.600 -0.911 0.000 1.073 146 S CA 0.039 57.753 58.200 -0.811 0.000 1.048 146 S CB 0.118 63.083 63.200 -0.392 0.000 0.955 146 S HN 0.761 nan 8.310 nan 0.000 0.500 147 K N -0.149 119.569 120.400 -1.138 0.000 2.622 147 K HA 0.565 4.885 4.320 -0.000 0.000 0.273 147 K C -0.153 176.293 176.600 -0.256 0.000 0.957 147 K CA -0.427 55.537 56.287 -0.538 0.000 0.861 147 K CB 0.886 33.235 32.500 -0.252 0.000 1.405 147 K HN 1.017 nan 8.250 nan 0.000 0.406 148 G N 0.081 108.903 108.800 0.035 0.000 2.483 148 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.521 148 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.521 148 G C -1.571 173.485 174.900 0.259 0.000 1.278 148 G CA -0.517 44.659 45.100 0.127 0.000 0.965 148 G HN 0.679 nan 8.290 nan 0.000 0.504 149 V N 1.268 121.308 119.914 0.211 0.000 2.318 149 V HA 0.426 4.546 4.120 -0.000 0.000 0.271 149 V C 0.192 176.473 176.094 0.312 0.000 1.030 149 V CA -0.502 61.924 62.300 0.209 0.000 0.844 149 V CB 0.794 32.708 31.823 0.152 0.000 1.015 149 V HN 0.853 nan 8.190 nan 0.000 0.460 150 Y N 6.427 126.858 120.300 0.217 0.000 2.544 150 Y HA 0.369 4.918 4.550 -0.000 0.000 0.330 150 Y C -0.777 175.320 175.900 0.329 0.000 1.136 150 Y CA -0.163 58.085 58.100 0.246 0.000 1.417 150 Y CB 0.164 38.688 38.460 0.106 0.000 1.229 150 Y HN 0.606 nan 8.280 nan 0.000 0.532 151 Y N 5.978 125.946 120.300 -0.553 0.000 2.436 151 Y HA 0.373 4.923 4.550 -0.000 0.000 0.327 151 Y C -1.954 173.662 175.900 -0.472 0.000 1.138 151 Y CA -1.723 56.071 58.100 -0.509 0.000 1.042 151 Y CB 1.404 39.771 38.460 -0.155 0.000 1.302 151 Y HN 0.732 nan 8.280 nan 0.000 0.439 152 D N 4.721 124.491 120.400 -1.050 0.000 2.764 152 D HA 0.137 4.777 4.640 -0.000 0.000 0.227 152 D C 0.077 175.988 176.300 -0.648 0.000 1.347 152 D CA -0.296 53.302 54.000 -0.670 0.000 0.953 152 D CB 1.491 42.124 40.800 -0.277 0.000 1.476 152 D HN 0.745 nan 8.370 nan 0.000 0.585 153 E N 0.994 120.840 120.200 -0.590 0.000 2.448 153 E HA -0.090 4.260 4.350 -0.000 0.000 0.203 153 E C 0.778 177.299 176.600 -0.132 0.000 1.046 153 E CA 0.896 57.105 56.400 -0.318 0.000 0.871 153 E CB -0.085 29.511 29.700 -0.174 0.000 0.790 153 E HN 0.114 nan 8.360 nan 0.000 0.545 154 S N -0.797 114.837 115.700 -0.109 0.000 2.540 154 S HA 0.108 4.578 4.470 -0.000 0.000 0.218 154 S C 0.318 174.915 174.600 -0.005 0.000 0.977 154 S CA -0.420 57.761 58.200 -0.033 0.000 0.918 154 S CB 0.016 63.211 63.200 -0.009 0.000 0.806 154 S HN 0.473 nan 8.310 nan 0.000 0.496 155 c N 4.031 122.626 118.600 -0.009 0.000 2.592 155 c HA 0.184 4.754 4.570 -0.000 0.000 0.408 155 c C 0.609 174.718 174.090 0.031 0.000 1.436 155 c CA -0.411 55.940 56.329 0.036 0.000 1.595 155 c CB -1.418 41.133 42.510 0.068 0.000 2.487 155 c HN 0.394 nan 8.230 nan 0.000 0.610 156 N N 3.141 121.855 118.700 0.023 0.000 2.462 156 N HA 0.179 4.919 4.740 -0.000 0.000 0.242 156 N C 0.881 176.404 175.510 0.021 0.000 1.010 156 N CA 0.126 53.188 53.050 0.021 0.000 0.939 156 N CB 1.076 39.571 38.487 0.014 0.000 1.127 156 N HN 0.679 nan 8.380 nan 0.000 0.509 157 S N 2.155 117.874 115.700 0.031 0.000 2.488 157 S HA -0.141 4.329 4.470 -0.000 0.000 0.246 157 S C 0.449 175.061 174.600 0.020 0.000 0.992 157 S CA 1.194 59.412 58.200 0.029 0.000 0.963 157 S CB -0.048 63.175 63.200 0.038 0.000 0.754 157 S HN 0.666 nan 8.310 nan 0.000 0.519 158 D N 0.713 121.124 120.400 0.017 0.000 2.346 158 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 158 D C 0.623 176.929 176.300 0.011 0.000 1.001 158 D CA 0.302 54.311 54.000 0.014 0.000 0.871 158 D CB 0.027 40.836 40.800 0.014 0.000 0.943 158 D HN 0.110 nan 8.370 nan 0.000 0.518 159 N N 1.302 120.006 118.700 0.006 0.000 3.091 159 N HA 0.134 4.874 4.740 -0.000 0.000 0.255 159 N C -1.156 174.351 175.510 -0.006 0.000 1.204 159 N CA -0.158 52.892 53.050 0.000 0.000 0.990 159 N CB 0.114 38.599 38.487 -0.003 0.000 1.260 159 N HN 0.088 nan 8.380 nan 0.000 0.502 160 L N 2.893 124.116 121.223 0.000 0.000 2.283 160 L HA 0.230 4.570 4.340 -0.000 0.000 0.287 160 L C 0.895 177.761 176.870 -0.006 0.000 1.073 160 L CA -0.280 54.557 54.840 -0.004 0.000 0.822 160 L CB 0.367 42.432 42.059 0.010 0.000 1.186 160 L HN 0.457 nan 8.230 nan 0.000 0.436 161 N N -0.069 118.628 118.700 -0.004 0.000 2.239 161 N HA 0.006 4.746 4.740 -0.000 0.000 0.208 161 N C 0.099 175.658 175.510 0.081 0.000 1.200 161 N CA -0.284 52.774 53.050 0.014 0.000 0.895 161 N CB 0.333 38.823 38.487 0.005 0.000 1.085 161 N HN 0.483 nan 8.380 nan 0.000 0.500 162 H N 0.633 119.655 119.070 -0.080 0.000 2.727 162 H HA 0.747 5.303 4.556 -0.000 0.000 0.330 162 H C -1.090 174.181 175.328 -0.095 0.000 0.986 162 H CA -1.195 54.800 56.048 -0.088 0.000 1.251 162 H CB 1.166 30.834 29.762 -0.157 0.000 1.493 162 H HN 0.306 nan 8.280 nan 0.000 0.515 163 A N 4.082 126.705 122.820 -0.327 0.000 2.340 163 A HA 0.631 4.950 4.320 -0.000 0.000 0.268 163 A C -0.482 176.814 177.584 -0.480 0.000 1.100 163 A CA -0.118 51.757 52.037 -0.269 0.000 0.803 163 A CB 0.597 19.541 19.000 -0.094 0.000 1.043 163 A HN 0.568 nan 8.150 nan 0.000 0.488 164 V N 1.272 121.018 119.914 -0.280 0.000 3.076 164 V HA 0.706 4.825 4.120 -0.000 0.000 0.311 164 V C -1.826 174.204 176.094 -0.107 0.000 1.461 164 V CA -0.529 61.618 62.300 -0.256 0.000 1.029 164 V CB 2.208 33.889 31.823 -0.238 0.000 1.061 164 V HN 1.062 nan 8.190 nan 0.000 0.474 165 L N 1.591 122.783 121.223 -0.052 0.000 2.476 165 L HA 0.900 5.240 4.340 -0.000 0.000 0.269 165 L C -0.233 176.684 176.870 0.078 0.000 0.965 165 L CA 0.033 54.885 54.840 0.020 0.000 0.845 165 L CB 1.471 43.552 42.059 0.036 0.000 1.259 165 L HN 0.833 nan 8.230 nan 0.000 0.403 166 A N 4.283 127.151 122.820 0.080 0.000 2.354 166 A HA 0.523 4.843 4.320 -0.000 0.000 0.281 166 A C 0.406 178.109 177.584 0.197 0.000 1.174 166 A CA -0.250 51.873 52.037 0.144 0.000 0.828 166 A CB 0.522 19.564 19.000 0.070 0.000 1.099 166 A HN 0.681 nan 8.150 nan 0.000 0.516 167 V N 2.479 122.551 119.914 0.263 0.000 3.578 167 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 167 V C 1.156 177.434 176.094 0.306 0.000 1.376 167 V CA 0.971 63.441 62.300 0.284 0.000 1.083 167 V CB -0.914 31.079 31.823 0.284 0.000 0.911 167 V HN 1.434 nan 8.190 nan 0.000 0.433 168 G N -0.140 108.833 108.800 0.288 0.000 2.350 168 G HA2 0.349 4.309 3.960 -0.000 0.000 0.276 168 G HA3 0.349 4.309 3.960 -0.000 0.000 0.276 168 G C -1.572 173.482 174.900 0.256 0.000 1.313 168 G CA 0.043 45.205 45.100 0.103 0.000 0.903 168 G HN 0.363 nan 8.290 nan 0.000 0.490 169 Y N -2.704 117.649 120.300 0.089 0.000 2.788 169 Y HA 0.885 5.435 4.550 -0.000 0.000 0.335 169 Y C 0.366 176.080 175.900 -0.309 0.000 1.287 169 Y CA -0.368 57.670 58.100 -0.102 0.000 1.068 169 Y CB 0.825 39.101 38.460 -0.308 0.000 1.340 169 Y HN 2.242 nan 8.280 nan 0.000 0.449 170 G N 0.011 108.624 108.800 -0.312 0.000 2.360 170 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 170 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 170 G C -2.508 172.026 174.900 -0.609 0.000 1.256 170 G CA -0.585 44.265 45.100 -0.416 0.000 0.890 170 G HN 0.705 nan 8.290 nan 0.000 0.486 171 I N 1.608 121.955 120.570 -0.372 0.000 2.503 171 I HA 0.295 4.465 4.170 -0.000 0.000 0.282 171 I C 1.106 177.243 176.117 0.035 0.000 1.059 171 I CA -0.275 60.931 61.300 -0.157 0.000 1.081 171 I CB 1.318 39.264 38.000 -0.090 0.000 1.210 171 I HN 0.901 nan 8.210 nan 0.000 0.450 172 Q N 5.244 125.207 119.800 0.272 0.000 1.993 172 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 172 Q C 0.295 176.356 176.000 0.102 0.000 0.984 172 Q CA 1.639 57.587 55.803 0.241 0.000 0.837 172 Q CB 0.564 29.413 28.738 0.185 0.000 0.902 172 Q HN 0.510 nan 8.270 nan 0.000 0.423 173 K N -2.118 118.330 120.400 0.081 0.000 2.713 173 K HA 0.233 4.553 4.320 -0.000 0.000 0.304 173 K C -0.542 176.078 176.600 0.033 0.000 1.240 173 K CA 0.369 56.681 56.287 0.042 0.000 1.080 173 K CB 0.659 33.180 32.500 0.035 0.000 1.387 173 K HN 0.383 nan 8.250 nan 0.000 0.527 174 G N 2.442 111.251 108.800 0.015 0.000 2.396 174 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.242 174 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.242 174 G C -0.291 174.608 174.900 -0.003 0.000 1.069 174 G CA 0.385 45.486 45.100 0.002 0.000 0.633 174 G HN 0.555 nan 8.290 nan 0.000 0.517 175 N N 1.470 120.185 118.700 0.025 0.000 2.422 175 N HA 0.499 5.239 4.740 -0.000 0.000 0.266 175 N C -0.171 175.351 175.510 0.020 0.000 1.007 175 N CA -0.516 52.548 53.050 0.023 0.000 0.941 175 N CB 1.075 39.596 38.487 0.057 0.000 1.115 175 N HN 0.346 nan 8.380 nan 0.000 0.492 176 K N 2.915 123.272 120.400 -0.072 0.000 2.401 176 K HA 0.096 4.416 4.320 -0.000 0.000 0.278 176 K C -0.227 176.300 176.600 -0.122 0.000 1.018 176 K CA -0.018 56.161 56.287 -0.180 0.000 0.981 176 K CB 0.220 32.573 32.500 -0.245 0.000 0.933 176 K HN 0.730 nan 8.250 nan 0.000 0.477 177 H N -0.028 118.924 119.070 -0.196 0.000 3.046 177 H HA 0.250 4.806 4.556 -0.000 0.000 0.361 177 H C -1.619 173.631 175.328 -0.130 0.000 1.235 177 H CA -1.131 54.840 56.048 -0.129 0.000 1.146 177 H CB 0.685 30.460 29.762 0.023 0.000 1.859 177 H HN 0.574 nan 8.280 nan 0.000 0.548 178 W N 2.687 124.189 121.300 0.337 0.000 2.361 178 W HA 0.465 5.125 4.660 -0.000 0.000 0.309 178 W C 0.075 176.783 176.519 0.314 0.000 1.122 178 W CA -0.870 56.650 57.345 0.292 0.000 1.208 178 W CB 1.189 30.777 29.460 0.212 0.000 1.246 178 W HN 0.331 nan 8.180 nan 0.000 0.490 179 I N 6.075 126.971 120.570 0.544 0.000 2.322 179 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 179 I C -0.043 176.293 176.117 0.365 0.000 1.060 179 I CA -0.392 61.135 61.300 0.377 0.000 1.309 179 I CB 0.018 38.174 38.000 0.260 0.000 1.415 179 I HN 0.155 nan 8.210 nan 0.000 0.492 180 I N 6.810 127.585 120.570 0.342 0.000 2.412 180 I HA 0.275 4.445 4.170 -0.000 0.000 0.296 180 I C 0.162 176.459 176.117 0.299 0.000 0.987 180 I CA -0.665 60.806 61.300 0.284 0.000 1.180 180 I CB 1.693 39.821 38.000 0.212 0.000 1.340 180 I HN 0.557 nan 8.210 nan 0.000 0.455 181 K N 5.366 125.855 120.400 0.149 0.000 2.347 181 K HA 0.235 4.555 4.320 -0.000 0.000 0.262 181 K C -0.233 176.236 176.600 -0.218 0.000 1.052 181 K CA -0.431 55.766 56.287 -0.150 0.000 0.946 181 K CB 0.647 33.127 32.500 -0.033 0.000 1.220 181 K HN 0.502 nan 8.250 nan 0.000 0.450 182 N N 0.689 119.221 118.700 -0.280 0.000 2.364 182 N HA 0.152 4.892 4.740 -0.000 0.000 0.264 182 N C -0.449 174.795 175.510 -0.443 0.000 1.263 182 N CA -0.203 52.585 53.050 -0.437 0.000 0.959 182 N CB 1.125 39.185 38.487 -0.711 0.000 1.204 182 N HN 0.551 nan 8.380 nan 0.000 0.550 183 S N -0.407 114.948 115.700 -0.576 0.000 2.558 183 S HA 0.297 4.767 4.470 -0.000 0.000 0.238 183 S C -0.945 173.499 174.600 -0.260 0.000 1.183 183 S CA -0.724 57.190 58.200 -0.477 0.000 1.185 183 S CB -0.504 62.298 63.200 -0.662 0.000 1.003 183 S HN 0.470 nan 8.310 nan 0.000 0.478 184 W N 2.339 123.469 121.300 -0.283 0.000 1.770 184 W HA 0.646 5.305 4.660 -0.000 0.000 0.299 184 W C 1.003 177.490 176.519 -0.054 0.000 0.803 184 W CA -0.776 56.434 57.345 -0.224 0.000 2.429 184 W CB -0.234 28.992 29.460 -0.389 0.000 2.381 184 W HN 0.780 nan 8.180 nan 0.000 0.496 185 G N 1.767 110.634 108.800 0.112 0.000 2.894 185 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.247 185 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.247 185 G C 0.715 175.704 174.900 0.148 0.000 1.442 185 G CA 0.210 45.374 45.100 0.108 0.000 0.897 185 G HN 0.478 nan 8.290 nan 0.000 0.550 186 E N -0.759 119.515 120.200 0.123 0.000 2.474 186 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 186 E C 1.532 178.216 176.600 0.141 0.000 1.039 186 E CA 0.428 56.907 56.400 0.131 0.000 0.881 186 E CB 0.075 29.838 29.700 0.104 0.000 0.970 186 E HN 0.535 nan 8.360 nan 0.000 0.486 187 N N 0.019 118.812 118.700 0.155 0.000 2.457 187 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 187 N C -0.125 175.487 175.510 0.170 0.000 1.050 187 N CA -0.044 53.083 53.050 0.129 0.000 0.906 187 N CB 0.191 38.744 38.487 0.111 0.000 0.968 187 N HN 0.214 nan 8.380 nan 0.000 0.445 188 W N 1.592 122.946 121.300 0.091 0.000 2.161 188 W HA 0.353 5.013 4.660 -0.000 0.000 0.344 188 W C 1.225 177.811 176.519 0.112 0.000 1.262 188 W CA 0.860 58.284 57.345 0.131 0.000 1.270 188 W CB 0.169 29.779 29.460 0.251 0.000 1.126 188 W HN 0.229 nan 8.180 nan 0.000 0.598 189 G N 2.802 110.798 108.800 -1.341 0.000 2.582 189 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.369 189 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.369 189 G C -0.035 174.634 174.900 -0.385 0.000 1.370 189 G CA 0.684 45.115 45.100 -1.114 0.000 0.955 189 G HN 0.926 nan 8.290 nan 0.000 0.525 190 N N 1.141 119.749 118.700 -0.154 0.000 2.739 190 N HA 0.331 5.071 4.740 -0.000 0.000 0.266 190 N C 0.228 175.801 175.510 0.106 0.000 1.168 190 N CA 0.139 53.186 53.050 -0.006 0.000 1.055 190 N CB -0.417 38.118 38.487 0.081 0.000 1.393 190 N HN 0.590 nan 8.380 nan 0.000 0.514 191 K N 1.672 122.118 120.400 0.076 0.000 3.077 191 K HA -0.260 4.060 4.320 -0.000 0.000 0.264 191 K C 0.860 177.579 176.600 0.199 0.000 1.008 191 K CA 0.440 56.812 56.287 0.142 0.000 0.740 191 K CB -1.721 30.874 32.500 0.160 0.000 1.273 191 K HN 0.878 nan 8.250 nan 0.000 0.477 192 G N -1.782 107.125 108.800 0.179 0.000 2.258 192 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.233 192 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.233 192 G C 0.003 174.915 174.900 0.020 0.000 1.006 192 G CA 0.286 45.462 45.100 0.126 0.000 0.620 192 G HN 0.274 nan 8.290 nan 0.000 0.511 193 Y N -0.064 120.350 120.300 0.190 0.000 2.480 193 Y HA 0.828 5.378 4.550 -0.000 0.000 0.323 193 Y C 0.635 176.595 175.900 0.101 0.000 1.267 193 Y CA -0.509 57.690 58.100 0.165 0.000 1.336 193 Y CB 1.428 39.951 38.460 0.105 0.000 1.361 193 Y HN 0.308 nan 8.280 nan 0.000 0.518 194 I N 1.317 122.017 120.570 0.217 0.000 2.710 194 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 194 I C -2.171 173.925 176.117 -0.035 0.000 1.318 194 I CA -0.803 60.411 61.300 -0.143 0.000 1.045 194 I CB 1.122 38.872 38.000 -0.415 0.000 1.307 194 I HN 0.328 nan 8.210 nan 0.000 0.424 195 L N 7.718 128.887 121.223 -0.090 0.000 2.276 195 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 195 L C -0.195 176.736 176.870 0.102 0.000 1.061 195 L CA 0.329 55.169 54.840 -0.000 0.000 0.807 195 L CB 1.150 43.076 42.059 -0.221 0.000 1.177 195 L HN 0.549 nan 8.230 nan 0.000 0.429 196 M N 2.312 122.077 119.600 0.274 0.000 2.528 196 M HA 0.619 5.099 4.480 -0.000 0.000 0.321 196 M C 0.190 176.704 176.300 0.357 0.000 1.153 196 M CA -0.798 54.725 55.300 0.372 0.000 0.951 196 M CB 1.893 34.760 32.600 0.444 0.000 1.705 196 M HN 0.650 nan 8.290 nan 0.000 0.451 197 A N 2.526 125.508 122.820 0.270 0.000 2.565 197 A HA 0.200 4.519 4.320 -0.000 0.000 0.237 197 A C -0.113 177.554 177.584 0.138 0.000 1.053 197 A CA 0.424 52.534 52.037 0.122 0.000 0.755 197 A CB 0.072 19.038 19.000 -0.057 0.000 0.980 197 A HN 0.884 nan 8.150 nan 0.000 0.506 198 R N 1.871 122.322 120.500 -0.081 0.000 2.439 198 R HA 0.461 4.801 4.340 -0.000 0.000 0.310 198 R C 0.084 176.280 176.300 -0.173 0.000 0.955 198 R CA -0.012 55.935 56.100 -0.254 0.000 0.853 198 R CB 0.251 29.972 30.300 -0.965 0.000 1.171 198 R HN 1.002 nan 8.270 nan 0.000 0.449 199 N N 1.829 120.508 118.700 -0.036 0.000 2.994 199 N HA -0.146 4.594 4.740 -0.000 0.000 0.221 199 N C -0.988 174.479 175.510 -0.072 0.000 0.900 199 N CA 0.837 53.857 53.050 -0.049 0.000 1.008 199 N CB -0.417 38.005 38.487 -0.108 0.000 1.053 199 N HN 0.606 nan 8.380 nan 0.000 0.580 200 K N 1.703 122.032 120.400 -0.119 0.000 2.751 200 K HA 0.174 4.494 4.320 -0.000 0.000 0.252 200 K C -0.577 175.970 176.600 -0.089 0.000 1.277 200 K CA -0.126 56.034 56.287 -0.213 0.000 1.226 200 K CB -0.682 31.472 32.500 -0.577 0.000 1.658 200 K HN 0.304 nan 8.250 nan 0.000 0.303 201 N N 2.302 120.993 118.700 -0.016 0.000 2.556 201 N HA -0.226 4.513 4.740 -0.000 0.000 0.288 201 N C -0.665 174.888 175.510 0.072 0.000 1.226 201 N CA -0.068 53.003 53.050 0.035 0.000 0.719 201 N CB -0.720 37.794 38.487 0.045 0.000 0.923 201 N HN 0.519 nan 8.380 nan 0.000 0.544 202 N N -0.379 118.374 118.700 0.089 0.000 2.700 202 N HA -0.265 4.475 4.740 -0.000 0.000 0.265 202 N C -0.145 175.440 175.510 0.125 0.000 0.975 202 N CA 1.022 54.137 53.050 0.109 0.000 0.800 202 N CB -0.616 37.917 38.487 0.077 0.000 0.908 202 N HN 0.707 nan 8.380 nan 0.000 0.551 203 A N 0.767 123.684 122.820 0.161 0.000 2.566 203 A HA 0.249 4.569 4.320 -0.000 0.000 0.245 203 A C 1.779 179.468 177.584 0.175 0.000 1.056 203 A CA 0.513 52.674 52.037 0.207 0.000 0.757 203 A CB -0.374 18.770 19.000 0.240 0.000 0.979 203 A HN 1.238 nan 8.150 nan 0.000 0.508 204 c N 0.729 119.418 118.600 0.148 0.000 4.252 204 c HA -0.183 4.387 4.570 -0.000 0.000 0.285 204 c C 1.722 175.845 174.090 0.054 0.000 1.466 204 c CA 0.895 57.283 56.329 0.099 0.000 1.946 204 c CB -2.279 40.309 42.510 0.129 0.000 1.366 204 c HN 2.857 nan 8.230 nan 0.000 0.783 205 G N -0.152 108.683 108.800 0.058 0.000 2.273 205 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 205 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 205 G C 0.553 175.453 174.900 -0.001 0.000 1.047 205 G CA 0.550 45.667 45.100 0.029 0.000 0.869 205 G HN 1.176 nan 8.290 nan 0.000 0.502 206 I N -0.678 119.887 120.570 -0.009 0.000 2.335 206 I HA 0.075 4.245 4.170 -0.000 0.000 0.251 206 I C 2.140 178.172 176.117 -0.143 0.000 1.129 206 I CA 1.945 63.188 61.300 -0.095 0.000 1.402 206 I CB 0.039 37.932 38.000 -0.178 0.000 1.069 206 I HN 0.470 nan 8.210 nan 0.000 0.424 207 A N 0.062 122.825 122.820 -0.094 0.000 2.833 207 A HA 0.262 4.582 4.320 -0.000 0.000 0.293 207 A C 0.666 178.236 177.584 -0.025 0.000 1.338 207 A CA -0.257 51.733 52.037 -0.078 0.000 0.959 207 A CB -0.651 18.318 19.000 -0.052 0.000 1.094 207 A HN 0.482 nan 8.150 nan 0.000 0.569 208 N N -1.152 117.538 118.700 -0.017 0.000 2.227 208 N HA 0.244 4.984 4.740 -0.000 0.000 0.196 208 N C -0.056 175.458 175.510 0.006 0.000 1.142 208 N CA 0.236 53.286 53.050 0.001 0.000 0.887 208 N CB 0.812 39.304 38.487 0.007 0.000 1.022 208 N HN 0.321 nan 8.380 nan 0.000 0.500 209 L N 0.125 121.352 121.223 0.007 0.000 2.928 209 L HA 0.556 4.895 4.340 -0.000 0.000 0.318 209 L C -0.862 176.028 176.870 0.034 0.000 1.305 209 L CA -0.322 54.533 54.840 0.025 0.000 0.756 209 L CB 0.140 42.227 42.059 0.046 0.000 1.155 209 L HN -0.086 nan 8.230 nan 0.000 0.561 210 A N 0.245 123.083 122.820 0.029 0.000 2.302 210 A HA 0.905 5.224 4.320 -0.000 0.000 0.285 210 A C 0.080 177.726 177.584 0.103 0.000 1.105 210 A CA 0.467 52.536 52.037 0.054 0.000 0.816 210 A CB 0.701 19.716 19.000 0.025 0.000 1.067 210 A HN 0.613 nan 8.150 nan 0.000 0.489 211 S N -0.414 115.388 115.700 0.170 0.000 2.595 211 S HA 0.772 5.241 4.470 -0.000 0.000 0.270 211 S C -0.945 173.803 174.600 0.247 0.000 1.145 211 S CA -0.608 57.693 58.200 0.169 0.000 0.825 211 S CB 0.792 64.159 63.200 0.278 0.000 1.107 211 S HN 1.844 nan 8.310 nan 0.000 0.461 212 F N -1.377 118.578 119.950 0.010 0.000 2.608 212 F HA 0.896 5.423 4.527 -0.000 0.000 0.309 212 F C -3.266 172.259 175.800 -0.458 0.000 1.103 212 F CA -2.266 55.630 58.000 -0.173 0.000 0.954 212 F CB 1.389 40.343 39.000 -0.075 0.000 1.267 212 F HN 0.487 nan 8.300 nan 0.000 0.444 213 P HA 0.272 nan 4.420 nan 0.000 0.277 213 P C -1.417 175.843 177.300 -0.067 0.000 1.240 213 P CA -0.408 62.348 63.100 -0.574 0.000 0.798 213 P CB 1.837 33.183 31.700 -0.590 0.000 0.979 214 K N 1.886 122.253 120.400 -0.054 0.000 2.185 214 K HA 0.538 4.858 4.320 -0.000 0.000 0.269 214 K C 0.131 176.736 176.600 0.009 0.000 0.987 214 K CA -0.428 55.881 56.287 0.037 0.000 0.865 214 K CB 1.149 33.654 32.500 0.007 0.000 1.090 214 K HN 0.485 nan 8.250 nan 0.000 0.450 215 M N 0.000 119.611 119.600 0.019 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.303 55.300 0.005 0.000 0.988 215 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411