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 1b48_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAKPKLYYFN GRGRMESIRW LLAAAGVEFE EEFLETREQY EKMQKDGHLL DATA SEQUENCE FGQVPLVEID GMMLTQTRAI LSYLAAKYNL YGKDLKERVR IDMYADGTQD DATA SEQUENCE LMMMIAVAPF KTPKEKEESY DLILSRAKTR YFPVFEKILK DHGEAFLVGN DATA SEQUENCE QLSWADIQLL EAILMVEELS APVLSDFPLL QAFKTRISNI PTIKKFLQPG DATA SEQUENCE SQRKPPPDGP YVEVVRIVLK F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 A N 0.744 123.581 122.820 0.028 0.000 2.522 3 A HA 0.338 4.657 4.320 -0.002 0.000 0.285 3 A C 0.441 178.051 177.584 0.042 0.000 1.222 3 A CA 1.561 53.623 52.037 0.041 0.000 0.931 3 A CB -0.928 18.102 19.000 0.050 0.000 1.003 3 A HN 0.698 nan 8.150 nan 0.000 0.560 4 K N 4.189 124.615 120.400 0.043 0.000 2.602 4 K HA 0.307 4.626 4.320 -0.002 0.000 0.201 4 K C -2.755 173.881 176.600 0.060 0.000 1.070 4 K CA -1.715 54.597 56.287 0.042 0.000 1.026 4 K CB 0.658 33.170 32.500 0.021 0.000 1.534 4 K HN 0.256 nan 8.250 nan 0.000 0.560 5 P HA -0.039 nan 4.420 nan 0.000 0.252 5 P C -0.919 176.433 177.300 0.088 0.000 1.635 5 P CA 0.261 63.409 63.100 0.080 0.000 1.206 5 P CB -0.124 31.616 31.700 0.068 0.000 1.911 6 K N 3.691 124.127 120.400 0.061 0.000 2.155 6 K HA 0.119 4.438 4.320 -0.002 0.000 0.240 6 K C -0.206 176.425 176.600 0.053 0.000 1.193 6 K CA -0.657 55.626 56.287 -0.008 0.000 1.104 6 K CB -0.658 31.787 32.500 -0.093 0.000 1.558 6 K HN 0.236 nan 8.250 nan 0.000 0.313 7 L N 1.585 122.861 121.223 0.089 0.000 2.369 7 L HA 0.285 4.624 4.340 -0.002 0.000 0.279 7 L C -0.763 176.257 176.870 0.250 0.000 1.108 7 L CA -0.490 54.459 54.840 0.182 0.000 0.852 7 L CB -0.365 41.731 42.059 0.062 0.000 1.169 7 L HN 0.117 nan 8.230 nan 0.000 0.452 8 Y N 4.036 124.370 120.300 0.057 0.000 2.316 8 Y HA 0.652 5.201 4.550 -0.002 0.000 0.331 8 Y C 0.166 176.181 175.900 0.192 0.000 1.083 8 Y CA -0.373 57.792 58.100 0.107 0.000 1.206 8 Y CB 0.441 38.925 38.460 0.041 0.000 1.195 8 Y HN 0.625 nan 8.280 nan 0.000 0.497 9 Y N 1.057 121.482 120.300 0.207 0.000 2.965 9 Y HA 0.411 4.960 4.550 -0.002 0.000 0.341 9 Y C -1.704 174.213 175.900 0.029 0.000 1.443 9 Y CA -2.594 55.519 58.100 0.022 0.000 1.101 9 Y CB 0.411 38.934 38.460 0.104 0.000 1.969 9 Y HN 0.321 nan 8.280 nan 0.000 0.419 10 F N 1.646 121.400 119.950 -0.328 0.000 2.375 10 F HA 0.252 4.778 4.527 -0.002 0.000 0.313 10 F C 1.641 177.149 175.800 -0.487 0.000 1.176 10 F CA -0.233 57.579 58.000 -0.314 0.000 1.142 10 F CB 0.272 39.110 39.000 -0.270 0.000 1.275 10 F HN 0.427 nan 8.300 nan 0.000 0.544 11 N N -0.025 118.485 118.700 -0.318 0.000 2.571 11 N HA 0.004 4.743 4.740 -0.002 0.000 0.189 11 N C 0.345 175.490 175.510 -0.608 0.000 1.154 11 N CA 0.341 52.918 53.050 -0.788 0.000 0.907 11 N CB -0.136 38.044 38.487 -0.512 0.000 0.977 11 N HN 0.734 nan 8.380 nan 0.000 0.449 12 G N -0.831 107.556 108.800 -0.688 0.000 2.642 12 G HA2 0.293 4.252 3.960 -0.002 0.000 0.291 12 G HA3 0.293 4.252 3.960 -0.002 0.000 0.291 12 G C 0.864 175.442 174.900 -0.536 0.000 1.345 12 G CA -0.452 43.981 45.100 -1.112 0.000 1.043 12 G HN 0.088 nan 8.290 nan 0.000 0.528 13 R N -0.393 119.879 120.500 -0.379 0.000 2.070 13 R HA 0.118 4.457 4.340 -0.002 0.000 0.227 13 R C 2.079 178.523 176.300 0.240 0.000 1.147 13 R CA 1.178 57.293 56.100 0.025 0.000 0.924 13 R CB -1.034 29.318 30.300 0.086 0.000 0.827 13 R HN 0.879 nan 8.270 nan 0.000 0.431 14 G N 0.869 109.869 108.800 0.334 0.000 2.634 14 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.309 14 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.309 14 G C 0.614 175.823 174.900 0.516 0.000 1.265 14 G CA 0.685 46.115 45.100 0.549 0.000 0.998 14 G HN 0.280 nan 8.290 nan 0.000 0.551 15 R N -0.900 119.980 120.500 0.632 0.000 2.173 15 R HA 0.200 4.539 4.340 -0.002 0.000 0.208 15 R C 2.588 178.995 176.300 0.178 0.000 1.035 15 R CA 1.493 57.759 56.100 0.276 0.000 1.004 15 R CB -0.797 29.558 30.300 0.090 0.000 0.917 15 R HN 0.522 nan 8.270 nan 0.000 0.462 16 M N 1.314 121.067 119.600 0.255 0.000 2.254 16 M HA -0.074 4.405 4.480 -0.002 0.000 0.265 16 M C 1.769 178.233 176.300 0.274 0.000 1.066 16 M CA 1.466 56.882 55.300 0.194 0.000 1.123 16 M CB -0.170 32.657 32.600 0.379 0.000 1.388 16 M HN -0.097 nan 8.290 nan 0.000 0.425 17 E N -0.273 120.142 120.200 0.359 0.000 2.169 17 E HA -0.202 4.147 4.350 -0.002 0.000 0.202 17 E C 1.722 178.586 176.600 0.440 0.000 1.016 17 E CA 2.190 58.830 56.400 0.400 0.000 0.817 17 E CB -0.387 29.523 29.700 0.351 0.000 0.736 17 E HN 0.586 nan 8.360 nan 0.000 0.462 18 S N -0.849 115.034 115.700 0.305 0.000 2.436 18 S HA 0.036 4.504 4.470 -0.002 0.000 0.228 18 S C 1.919 176.757 174.600 0.396 0.000 1.014 18 S CA 0.697 59.092 58.200 0.325 0.000 0.950 18 S CB -0.112 63.249 63.200 0.268 0.000 0.784 18 S HN 0.260 nan 8.310 nan 0.000 0.504 19 I N 1.416 122.117 120.570 0.219 0.000 2.163 19 I HA -0.178 3.991 4.170 -0.002 0.000 0.240 19 I C 2.657 178.752 176.117 -0.037 0.000 1.081 19 I CA 1.121 62.444 61.300 0.039 0.000 1.353 19 I CB -0.185 37.796 38.000 -0.032 0.000 1.054 19 I HN 0.174 nan 8.210 nan 0.000 0.407 20 R N -0.327 120.181 120.500 0.015 0.000 2.096 20 R HA -0.243 4.096 4.340 -0.002 0.000 0.240 20 R C 2.128 178.320 176.300 -0.181 0.000 1.139 20 R CA 2.159 58.189 56.100 -0.116 0.000 0.952 20 R CB -0.567 29.844 30.300 0.185 0.000 0.854 20 R HN 0.348 nan 8.270 nan 0.000 0.436 21 W N 0.663 121.898 121.300 -0.108 0.000 2.342 21 W HA -0.185 4.475 4.660 -0.000 0.000 0.297 21 W C 2.071 178.553 176.519 -0.062 0.000 1.213 21 W CA 0.770 58.051 57.345 -0.106 0.000 1.251 21 W CB -0.555 29.024 29.460 0.198 0.000 1.136 21 W HN 0.118 nan 8.180 nan 0.000 0.526 22 L N -0.131 121.237 121.223 0.242 0.000 2.027 22 L HA -0.124 4.215 4.340 -0.002 0.000 0.206 22 L C 2.080 178.895 176.870 -0.090 0.000 1.074 22 L CA 1.875 56.757 54.840 0.070 0.000 0.745 22 L CB -1.178 40.712 42.059 -0.282 0.000 0.898 22 L HN -0.021 nan 8.230 nan 0.000 0.433 23 L N -0.836 120.276 121.223 -0.186 0.000 2.093 23 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 23 L C 2.587 179.382 176.870 -0.124 0.000 1.085 23 L CA 1.045 55.763 54.840 -0.203 0.000 0.755 23 L CB -0.959 40.869 42.059 -0.384 0.000 0.904 23 L HN 0.356 nan 8.230 nan 0.000 0.435 24 A N 0.407 123.107 122.820 -0.200 0.000 1.836 24 A HA -0.272 4.047 4.320 -0.002 0.000 0.215 24 A C 2.548 180.034 177.584 -0.163 0.000 1.214 24 A CA 2.158 54.004 52.037 -0.318 0.000 0.636 24 A CB -1.274 17.123 19.000 -1.005 0.000 0.847 24 A HN 0.365 nan 8.150 nan 0.000 0.451 25 A N -0.467 122.297 122.820 -0.093 0.000 1.940 25 A HA -0.030 4.289 4.320 -0.002 0.000 0.221 25 A C 2.509 180.064 177.584 -0.049 0.000 1.190 25 A CA 2.951 54.989 52.037 0.001 0.000 0.647 25 A CB -1.269 17.799 19.000 0.114 0.000 0.821 25 A HN 1.436 nan 8.150 nan 0.000 0.457 26 A N -1.890 120.862 122.820 -0.114 0.000 1.986 26 A HA 0.257 4.576 4.320 -0.002 0.000 0.220 26 A C 2.105 179.537 177.584 -0.253 0.000 1.171 26 A CA 1.901 53.800 52.037 -0.230 0.000 0.640 26 A CB -1.078 17.642 19.000 -0.466 0.000 0.811 26 A HN 2.216 nan 8.150 nan 0.000 0.451 27 G N -2.508 106.173 108.800 -0.200 0.000 2.167 27 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.194 27 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.194 27 G C -0.205 174.587 174.900 -0.181 0.000 1.027 27 G CA -0.081 44.926 45.100 -0.155 0.000 0.717 27 G HN 0.999 nan 8.290 nan 0.000 0.501 28 V N 0.947 120.748 119.914 -0.188 0.000 2.378 28 V HA 0.482 4.601 4.120 -0.002 0.000 0.288 28 V C 0.610 176.733 176.094 0.048 0.000 1.016 28 V CA -1.009 61.216 62.300 -0.124 0.000 0.840 28 V CB 1.779 33.456 31.823 -0.244 0.000 0.994 28 V HN 0.424 nan 8.190 nan 0.000 0.431 29 E N 4.228 124.412 120.200 -0.026 0.000 2.374 29 E HA 0.518 4.867 4.350 -0.002 0.000 0.260 29 E C -1.316 175.294 176.600 0.016 0.000 1.101 29 E CA -0.100 56.213 56.400 -0.144 0.000 0.907 29 E CB 1.394 31.002 29.700 -0.154 0.000 1.014 29 E HN 0.556 nan 8.360 nan 0.000 0.427 30 F N -0.524 119.389 119.950 -0.061 0.000 2.719 30 F HA 0.397 4.923 4.527 -0.001 0.000 0.309 30 F C -0.441 175.326 175.800 -0.053 0.000 1.138 30 F CA -1.091 56.878 58.000 -0.052 0.000 0.943 30 F CB 0.527 39.499 39.000 -0.046 0.000 1.304 30 F HN 0.185 nan 8.300 nan 0.000 0.445 31 E N 0.917 121.203 120.200 0.143 0.000 2.961 31 E HA 0.523 4.872 4.350 -0.002 0.000 0.254 31 E C -1.137 175.516 176.600 0.087 0.000 1.192 31 E CA -0.684 55.726 56.400 0.016 0.000 1.069 31 E CB 0.958 30.623 29.700 -0.060 0.000 1.338 31 E HN 0.819 nan 8.360 nan 0.000 0.596 32 E N -0.257 119.882 120.200 -0.102 0.000 2.616 32 E HA 0.097 4.446 4.350 -0.002 0.000 0.347 32 E C -1.136 175.206 176.600 -0.431 0.000 1.058 32 E CA -0.186 56.133 56.400 -0.136 0.000 0.668 32 E CB -0.364 29.399 29.700 0.105 0.000 1.401 32 E HN 0.415 nan 8.360 nan 0.000 0.400 33 E N 3.048 122.977 120.200 -0.452 0.000 2.366 33 E HA 0.142 4.490 4.350 -0.002 0.000 0.266 33 E C -0.746 175.743 176.600 -0.184 0.000 1.015 33 E CA -0.264 55.867 56.400 -0.449 0.000 0.906 33 E CB 0.501 29.895 29.700 -0.510 0.000 0.979 33 E HN 0.244 nan 8.360 nan 0.000 0.443 34 F N 2.964 122.909 119.950 -0.008 0.000 2.378 34 F HA 0.194 4.720 4.527 -0.002 0.000 0.319 34 F C 0.586 176.441 175.800 0.092 0.000 1.155 34 F CA -0.890 57.146 58.000 0.061 0.000 1.157 34 F CB 0.415 39.459 39.000 0.073 0.000 1.252 34 F HN 0.338 nan 8.300 nan 0.000 0.550 35 L N 2.363 123.802 121.223 0.359 0.000 2.272 35 L HA 0.241 4.580 4.340 -0.002 0.000 0.284 35 L C 0.651 177.706 176.870 0.309 0.000 1.045 35 L CA 0.268 55.258 54.840 0.251 0.000 0.842 35 L CB 0.627 42.690 42.059 0.008 0.000 1.224 35 L HN 0.768 nan 8.230 nan 0.000 0.430 36 E N 1.439 121.784 120.200 0.242 0.000 2.098 36 E HA 0.050 4.399 4.350 -0.002 0.000 0.196 36 E C 0.320 177.021 176.600 0.169 0.000 0.955 36 E CA 0.120 56.637 56.400 0.195 0.000 0.936 36 E CB 0.271 30.065 29.700 0.156 0.000 1.054 36 E HN 0.412 nan 8.360 nan 0.000 0.482 37 T N 0.647 115.291 114.554 0.149 0.000 2.913 37 T HA 0.106 4.455 4.350 -0.002 0.000 0.287 37 T C 1.036 175.835 174.700 0.165 0.000 1.008 37 T CA -0.378 61.801 62.100 0.132 0.000 1.067 37 T CB 1.033 69.965 68.868 0.107 0.000 0.996 37 T HN 0.232 nan 8.240 nan 0.000 0.513 38 R N 1.934 122.527 120.500 0.155 0.000 2.189 38 R HA -0.012 4.327 4.340 -0.002 0.000 0.223 38 R C 1.313 177.741 176.300 0.213 0.000 1.092 38 R CA 1.267 57.492 56.100 0.208 0.000 0.989 38 R CB -0.188 30.217 30.300 0.175 0.000 0.876 38 R HN 0.474 nan 8.270 nan 0.000 0.457 39 E N 1.261 121.549 120.200 0.147 0.000 2.265 39 E HA -0.150 4.199 4.350 -0.002 0.000 0.196 39 E C 1.783 178.453 176.600 0.117 0.000 0.996 39 E CA 1.266 57.734 56.400 0.113 0.000 0.832 39 E CB -0.040 29.712 29.700 0.087 0.000 0.756 39 E HN 0.568 nan 8.360 nan 0.000 0.491 40 Q N -1.166 118.725 119.800 0.152 0.000 2.033 40 Q HA -0.126 4.213 4.340 -0.002 0.000 0.196 40 Q C 1.847 177.951 176.000 0.174 0.000 0.970 40 Q CA 1.141 57.039 55.803 0.158 0.000 0.828 40 Q CB -0.330 28.516 28.738 0.181 0.000 0.895 40 Q HN 0.349 nan 8.270 nan 0.000 0.440 41 Y N 2.254 122.607 120.300 0.087 0.000 2.040 41 Y HA -0.319 4.229 4.550 -0.002 0.000 0.275 41 Y C 1.810 177.749 175.900 0.065 0.000 1.171 41 Y CA 2.148 60.291 58.100 0.073 0.000 1.123 41 Y CB -0.298 38.210 38.460 0.080 0.000 0.963 41 Y HN 0.111 nan 8.280 nan 0.000 0.493 42 E N -0.072 120.060 120.200 -0.113 0.000 2.023 42 E HA -0.282 4.067 4.350 -0.002 0.000 0.196 42 E C 2.236 178.754 176.600 -0.136 0.000 1.003 42 E CA 1.735 58.014 56.400 -0.202 0.000 0.809 42 E CB -0.298 29.387 29.700 -0.025 0.000 0.755 42 E HN 0.228 nan 8.360 nan 0.000 0.449 43 K N 0.672 121.054 120.400 -0.031 0.000 2.152 43 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 43 K C 2.025 178.631 176.600 0.010 0.000 1.048 43 K CA 1.288 57.573 56.287 -0.003 0.000 0.933 43 K CB -0.079 32.445 32.500 0.040 0.000 0.721 43 K HN 0.147 nan 8.250 nan 0.000 0.447 44 M N -0.093 119.526 119.600 0.032 0.000 2.160 44 M HA -0.159 4.320 4.480 -0.002 0.000 0.264 44 M C 2.187 178.507 176.300 0.034 0.000 1.073 44 M CA 1.534 56.919 55.300 0.140 0.000 1.142 44 M CB -0.136 32.532 32.600 0.114 0.000 1.358 44 M HN 0.206 nan 8.290 nan 0.000 0.422 45 Q N 0.716 120.435 119.800 -0.135 0.000 2.226 45 Q HA -0.194 4.144 4.340 -0.002 0.000 0.204 45 Q C 1.437 177.327 176.000 -0.183 0.000 0.975 45 Q CA 1.447 57.123 55.803 -0.211 0.000 0.866 45 Q CB -0.096 28.372 28.738 -0.449 0.000 0.915 45 Q HN 0.580 nan 8.270 nan 0.000 0.440 46 K N 0.153 120.458 120.400 -0.158 0.000 2.217 46 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 46 K C 0.997 177.499 176.600 -0.163 0.000 1.051 46 K CA 1.068 57.276 56.287 -0.131 0.000 0.952 46 K CB 0.250 32.697 32.500 -0.090 0.000 0.736 46 K HN 0.240 nan 8.250 nan 0.000 0.453 47 D N -0.056 120.199 120.400 -0.241 0.000 2.340 47 D HA 0.020 4.658 4.640 -0.002 0.000 0.220 47 D C 0.720 176.707 176.300 -0.521 0.000 1.039 47 D CA 0.503 54.257 54.000 -0.411 0.000 0.866 47 D CB 0.443 40.868 40.800 -0.624 0.000 0.913 47 D HN 0.327 nan 8.370 nan 0.000 0.523 48 G N 1.516 110.102 108.800 -0.357 0.000 2.246 48 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.273 48 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.273 48 G C 0.765 175.497 174.900 -0.280 0.000 1.055 48 G CA 0.127 45.068 45.100 -0.265 0.000 0.851 48 G HN 0.389 nan 8.290 nan 0.000 0.500 49 H N -0.857 118.131 119.070 -0.138 0.000 2.415 49 H HA 0.144 4.699 4.556 -0.002 0.000 0.297 49 H C 1.713 176.934 175.328 -0.179 0.000 1.048 49 H CA 0.956 56.902 56.048 -0.170 0.000 1.365 49 H CB 0.210 29.834 29.762 -0.231 0.000 1.421 49 H HN 0.451 nan 8.280 nan 0.000 0.533 50 L N 1.957 123.146 121.223 -0.055 0.000 2.265 50 L HA 0.057 4.396 4.340 -0.002 0.000 0.288 50 L C 1.388 178.159 176.870 -0.164 0.000 1.058 50 L CA -0.380 54.403 54.840 -0.095 0.000 0.809 50 L CB 1.762 43.798 42.059 -0.038 0.000 1.179 50 L HN 0.031 nan 8.230 nan 0.000 0.429 51 L N 2.482 123.530 121.223 -0.293 0.000 1.924 51 L HA -0.188 4.151 4.340 -0.002 0.000 0.222 51 L C 1.578 178.188 176.870 -0.433 0.000 1.081 51 L CA 2.269 56.793 54.840 -0.527 0.000 0.780 51 L CB -0.461 40.977 42.059 -1.034 0.000 0.891 51 L HN 0.588 nan 8.230 nan 0.000 0.434 52 F N -0.030 119.924 119.950 0.007 0.000 2.664 52 F HA 0.330 4.856 4.527 -0.002 0.000 0.301 52 F C 1.453 177.278 175.800 0.042 0.000 1.126 52 F CA 0.083 58.094 58.000 0.019 0.000 1.373 52 F CB -1.073 37.940 39.000 0.021 0.000 1.042 52 F HN 0.343 nan 8.300 nan 0.000 0.535 53 G N 1.613 110.472 108.800 0.097 0.000 2.272 53 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.280 53 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.280 53 G C -0.232 174.808 174.900 0.233 0.000 1.067 53 G CA 0.140 45.313 45.100 0.122 0.000 0.902 53 G HN 0.570 nan 8.290 nan 0.000 0.500 54 Q N -1.461 118.448 119.800 0.182 0.000 2.263 54 Q HA 0.631 4.969 4.340 -0.002 0.000 0.262 54 Q C -0.064 175.997 176.000 0.102 0.000 0.984 54 Q CA -1.017 54.898 55.803 0.188 0.000 0.813 54 Q CB 2.213 31.067 28.738 0.193 0.000 1.299 54 Q HN 0.921 nan 8.270 nan 0.000 0.428 55 V N -0.486 119.478 119.914 0.083 0.000 3.051 55 V HA 0.426 4.545 4.120 -0.002 0.000 0.306 55 V C -2.122 173.904 176.094 -0.114 0.000 1.083 55 V CA -1.810 60.472 62.300 -0.030 0.000 1.104 55 V CB -0.544 31.263 31.823 -0.027 0.000 1.027 55 V HN 0.655 nan 8.190 nan 0.000 0.483 56 P HA 0.220 nan 4.420 nan 0.000 0.261 56 P C -0.831 176.381 177.300 -0.147 0.000 1.173 56 P CA 0.149 63.039 63.100 -0.351 0.000 0.760 56 P CB 0.211 31.706 31.700 -0.343 0.000 0.783 57 L N 5.365 126.532 121.223 -0.095 0.000 2.341 57 L HA 0.579 4.918 4.340 -0.002 0.000 0.278 57 L C -1.079 175.793 176.870 0.004 0.000 1.005 57 L CA -0.362 54.431 54.840 -0.079 0.000 0.818 57 L CB 1.931 43.890 42.059 -0.168 0.000 1.259 57 L HN 0.109 nan 8.230 nan 0.000 0.418 58 V N 4.952 124.863 119.914 -0.005 0.000 2.629 58 V HA 0.243 4.362 4.120 -0.002 0.000 0.263 58 V C -0.530 175.594 176.094 0.049 0.000 0.959 58 V CA -0.675 61.654 62.300 0.048 0.000 0.869 58 V CB 1.018 32.840 31.823 -0.002 0.000 1.060 58 V HN 0.838 nan 8.190 nan 0.000 0.474 59 E N 5.000 125.257 120.200 0.095 0.000 2.351 59 E HA 0.604 4.953 4.350 -0.002 0.000 0.266 59 E C -0.434 176.212 176.600 0.076 0.000 1.031 59 E CA -0.120 56.326 56.400 0.076 0.000 0.911 59 E CB 2.039 31.802 29.700 0.105 0.000 0.986 59 E HN 0.638 nan 8.360 nan 0.000 0.446 60 I N 1.315 121.926 120.570 0.068 0.000 2.842 60 I HA 0.156 4.325 4.170 -0.002 0.000 0.297 60 I C -1.345 174.823 176.117 0.085 0.000 1.380 60 I CA -0.645 60.697 61.300 0.070 0.000 1.018 60 I CB 1.906 39.938 38.000 0.054 0.000 1.311 60 I HN 0.649 nan 8.210 nan 0.000 0.439 61 D N 5.042 125.486 120.400 0.073 0.000 2.751 61 D HA -0.146 4.493 4.640 -0.002 0.000 0.233 61 D C 0.964 177.294 176.300 0.051 0.000 1.149 61 D CA 1.960 56.002 54.000 0.071 0.000 0.682 61 D CB -0.968 39.901 40.800 0.115 0.000 1.068 61 D HN 1.318 nan 8.370 nan 0.000 0.429 62 G N -2.123 106.702 108.800 0.043 0.000 2.245 62 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.264 62 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.264 62 G C 0.558 175.473 174.900 0.025 0.000 0.985 62 G CA 0.771 45.889 45.100 0.031 0.000 0.625 62 G HN 0.471 nan 8.290 nan 0.000 0.536 63 M N -0.624 118.993 119.600 0.029 0.000 2.336 63 M HA 0.732 5.211 4.480 -0.002 0.000 0.256 63 M C 0.602 176.910 176.300 0.014 0.000 1.176 63 M CA -0.120 55.187 55.300 0.011 0.000 0.948 63 M CB 1.158 33.759 32.600 0.001 0.000 1.393 63 M HN 0.083 nan 8.290 nan 0.000 0.528 64 M N 2.132 121.726 119.600 -0.010 0.000 2.032 64 M HA 0.396 4.874 4.480 -0.002 0.000 0.221 64 M C -1.557 174.714 176.300 -0.048 0.000 0.941 64 M CA -0.192 55.094 55.300 -0.024 0.000 0.895 64 M CB 0.821 33.406 32.600 -0.024 0.000 2.146 64 M HN 0.513 nan 8.290 nan 0.000 0.366 65 L N 0.626 121.833 121.223 -0.027 0.000 2.464 65 L HA 0.350 4.689 4.340 -0.002 0.000 0.264 65 L C 1.035 177.871 176.870 -0.058 0.000 1.199 65 L CA 0.081 54.900 54.840 -0.035 0.000 0.818 65 L CB 0.875 42.945 42.059 0.019 0.000 1.102 65 L HN 0.572 nan 8.230 nan 0.000 0.473 66 T N -1.086 113.428 114.554 -0.066 0.000 3.252 66 T HA 0.089 4.437 4.350 -0.002 0.000 0.295 66 T C -0.261 174.425 174.700 -0.023 0.000 0.897 66 T CA -0.133 61.926 62.100 -0.069 0.000 0.905 66 T CB 0.163 68.960 68.868 -0.119 0.000 1.202 66 T HN 0.482 nan 8.240 nan 0.000 0.592 67 Q N 2.493 122.297 119.800 0.007 0.000 2.454 67 Q HA 0.301 4.640 4.340 -0.002 0.000 0.255 67 Q C 1.388 177.417 176.000 0.048 0.000 1.034 67 Q CA -0.078 55.760 55.803 0.058 0.000 0.736 67 Q CB 1.142 29.951 28.738 0.119 0.000 1.210 67 Q HN 0.624 nan 8.270 nan 0.000 0.500 68 T N 0.670 115.244 114.554 0.032 0.000 2.041 68 T HA -0.372 3.977 4.350 -0.002 0.000 0.171 68 T C 1.599 176.337 174.700 0.065 0.000 1.787 68 T CA 1.591 63.714 62.100 0.037 0.000 0.997 68 T CB -0.292 68.606 68.868 0.049 0.000 0.822 68 T HN 0.512 nan 8.240 nan 0.000 0.410 69 R N 2.471 123.026 120.500 0.091 0.000 2.165 69 R HA -0.155 4.184 4.340 -0.002 0.000 0.254 69 R C 2.919 179.281 176.300 0.103 0.000 1.153 69 R CA 1.972 58.142 56.100 0.118 0.000 0.971 69 R CB -1.773 28.594 30.300 0.111 0.000 0.878 69 R HN 0.757 nan 8.270 nan 0.000 0.449 70 A N 1.473 124.343 122.820 0.083 0.000 1.845 70 A HA -0.125 4.193 4.320 -0.002 0.000 0.215 70 A C 2.423 180.052 177.584 0.075 0.000 1.195 70 A CA 1.506 53.589 52.037 0.077 0.000 0.616 70 A CB -0.614 18.422 19.000 0.060 0.000 0.832 70 A HN 0.235 nan 8.150 nan 0.000 0.443 71 I N -0.538 120.063 120.570 0.052 0.000 2.145 71 I HA -0.313 3.856 4.170 -0.002 0.000 0.244 71 I C 2.289 178.371 176.117 -0.057 0.000 1.075 71 I CA 1.293 62.613 61.300 0.033 0.000 1.332 71 I CB -0.620 37.377 38.000 -0.005 0.000 1.033 71 I HN 0.228 nan 8.210 nan 0.000 0.410 72 L N 0.403 121.569 121.223 -0.096 0.000 2.017 72 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 72 L C 2.705 179.347 176.870 -0.380 0.000 1.073 72 L CA 1.752 56.394 54.840 -0.332 0.000 0.745 72 L CB -1.106 40.852 42.059 -0.167 0.000 0.894 72 L HN 0.124 nan 8.230 nan 0.000 0.432 73 S N -1.510 114.146 115.700 -0.072 0.000 2.370 73 S HA -0.240 4.228 4.470 -0.002 0.000 0.226 73 S C 1.885 176.598 174.600 0.188 0.000 1.033 73 S CA 1.319 59.608 58.200 0.148 0.000 1.011 73 S CB -0.598 62.750 63.200 0.246 0.000 0.852 73 S HN 0.416 nan 8.310 nan 0.000 0.457 74 Y N 2.508 122.781 120.300 -0.045 0.000 2.070 74 Y HA -0.122 4.427 4.550 -0.001 0.000 0.279 74 Y C 1.944 177.754 175.900 -0.150 0.000 1.134 74 Y CA 0.963 59.020 58.100 -0.073 0.000 1.113 74 Y CB -1.165 37.242 38.460 -0.088 0.000 0.981 74 Y HN 0.068 nan 8.280 nan 0.000 0.487 75 L N 0.911 121.874 121.223 -0.435 0.000 1.963 75 L HA -0.267 4.072 4.340 -0.002 0.000 0.220 75 L C 2.872 179.497 176.870 -0.408 0.000 1.076 75 L CA 2.612 57.119 54.840 -0.556 0.000 0.772 75 L CB -1.854 39.968 42.059 -0.394 0.000 0.892 75 L HN 0.351 nan 8.230 nan 0.000 0.435 76 A N -0.999 121.535 122.820 -0.478 0.000 1.971 76 A HA -0.285 4.034 4.320 -0.002 0.000 0.222 76 A C 2.438 179.897 177.584 -0.209 0.000 1.182 76 A CA 2.555 54.284 52.037 -0.514 0.000 0.649 76 A CB -1.062 17.281 19.000 -1.094 0.000 0.818 76 A HN 0.497 nan 8.150 nan 0.000 0.458 77 A N -0.592 122.238 122.820 0.016 0.000 1.872 77 A HA -0.091 4.228 4.320 -0.002 0.000 0.214 77 A C 2.108 179.695 177.584 0.004 0.000 1.187 77 A CA 1.906 54.074 52.037 0.218 0.000 0.614 77 A CB -0.467 18.707 19.000 0.290 0.000 0.826 77 A HN 0.589 nan 8.150 nan 0.000 0.442 78 K N -1.138 119.152 120.400 -0.184 0.000 1.987 78 K HA -0.194 4.125 4.320 -0.002 0.000 0.216 78 K C 0.838 177.241 176.600 -0.328 0.000 1.051 78 K CA 1.843 57.908 56.287 -0.369 0.000 0.942 78 K CB -0.420 31.572 32.500 -0.846 0.000 0.722 78 K HN 0.434 nan 8.250 nan 0.000 0.444 79 Y N 1.769 121.998 120.300 -0.117 0.000 2.544 79 Y HA 0.050 4.599 4.550 -0.001 0.000 0.356 79 Y C -0.051 175.817 175.900 -0.054 0.000 1.173 79 Y CA 0.004 58.049 58.100 -0.091 0.000 1.318 79 Y CB -1.555 36.830 38.460 -0.124 0.000 1.207 79 Y HN 0.307 nan 8.280 nan 0.000 0.490 80 N N 1.154 119.897 118.700 0.071 0.000 2.652 80 N HA -0.230 4.509 4.740 -0.002 0.000 0.281 80 N C -0.945 174.608 175.510 0.071 0.000 1.084 80 N CA 0.551 53.644 53.050 0.071 0.000 0.775 80 N CB -0.942 37.580 38.487 0.059 0.000 0.923 80 N HN 0.553 nan 8.380 nan 0.000 0.558 81 L N 1.245 122.512 121.223 0.073 0.000 3.132 81 L HA 0.212 4.551 4.340 -0.002 0.000 0.333 81 L C -0.986 175.938 176.870 0.089 0.000 1.293 81 L CA -0.351 54.526 54.840 0.062 0.000 0.809 81 L CB 0.358 42.437 42.059 0.033 0.000 1.244 81 L HN 0.245 nan 8.230 nan 0.000 0.586 82 Y N 0.954 121.296 120.300 0.070 0.000 2.512 82 Y HA 0.534 5.083 4.550 -0.002 0.000 0.326 82 Y C 0.954 176.887 175.900 0.055 0.000 1.008 82 Y CA -0.503 57.643 58.100 0.077 0.000 1.139 82 Y CB 0.844 39.330 38.460 0.044 0.000 1.137 82 Y HN 0.314 nan 8.280 nan 0.000 0.630 83 G N 2.083 111.021 108.800 0.230 0.000 2.726 83 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.261 83 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.261 83 G C 0.924 175.877 174.900 0.089 0.000 1.352 83 G CA 0.507 45.687 45.100 0.133 0.000 0.906 83 G HN 0.648 nan 8.290 nan 0.000 0.566 84 K N -0.591 119.843 120.400 0.057 0.000 2.348 84 K HA 0.361 4.680 4.320 -0.002 0.000 0.194 84 K C 0.539 177.151 176.600 0.021 0.000 1.052 84 K CA 1.265 57.575 56.287 0.039 0.000 1.004 84 K CB 0.403 32.923 32.500 0.034 0.000 0.873 84 K HN 0.814 nan 8.250 nan 0.000 0.523 85 D N -0.532 119.875 120.400 0.011 0.000 2.812 85 D HA 0.107 4.746 4.640 -0.002 0.000 0.318 85 D C 0.592 176.874 176.300 -0.032 0.000 1.234 85 D CA -0.856 53.138 54.000 -0.009 0.000 0.989 85 D CB 0.231 41.027 40.800 -0.007 0.000 1.442 85 D HN -0.069 nan 8.370 nan 0.000 0.537 86 L N -0.536 120.659 121.223 -0.046 0.000 2.376 86 L HA 0.002 4.341 4.340 -0.002 0.000 0.219 86 L C 2.214 179.048 176.870 -0.061 0.000 1.133 86 L CA 1.065 55.861 54.840 -0.072 0.000 0.816 86 L CB -0.378 41.639 42.059 -0.070 0.000 0.933 86 L HN 0.489 nan 8.230 nan 0.000 0.449 87 K N -0.066 120.311 120.400 -0.039 0.000 2.062 87 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 87 K C 1.703 178.283 176.600 -0.034 0.000 1.051 87 K CA 1.167 57.433 56.287 -0.035 0.000 0.941 87 K CB -0.201 32.285 32.500 -0.023 0.000 0.719 87 K HN 0.190 nan 8.250 nan 0.000 0.440 88 E N 0.578 120.771 120.200 -0.012 0.000 2.072 88 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 88 E C 2.235 178.853 176.600 0.029 0.000 0.985 88 E CA 0.415 56.823 56.400 0.014 0.000 0.801 88 E CB -0.021 29.707 29.700 0.046 0.000 0.750 88 E HN 0.230 nan 8.360 nan 0.000 0.452 89 R N 1.096 121.598 120.500 0.004 0.000 2.096 89 R HA -0.168 4.171 4.340 -0.002 0.000 0.240 89 R C 2.297 178.589 176.300 -0.014 0.000 1.139 89 R CA 1.382 57.461 56.100 -0.036 0.000 0.952 89 R CB -0.745 29.394 30.300 -0.269 0.000 0.854 89 R HN 0.185 nan 8.270 nan 0.000 0.436 90 V N 1.488 121.366 119.914 -0.059 0.000 2.379 90 V HA -0.177 3.941 4.120 -0.002 0.000 0.245 90 V C 2.781 178.809 176.094 -0.110 0.000 1.044 90 V CA 1.818 64.081 62.300 -0.062 0.000 1.036 90 V CB -0.537 31.246 31.823 -0.067 0.000 0.664 90 V HN 0.379 nan 8.190 nan 0.000 0.453 91 R N -0.062 120.344 120.500 -0.158 0.000 2.096 91 R HA -0.174 4.165 4.340 -0.002 0.000 0.240 91 R C 2.206 178.150 176.300 -0.594 0.000 1.139 91 R CA 2.535 58.415 56.100 -0.366 0.000 0.952 91 R CB -0.553 29.598 30.300 -0.249 0.000 0.854 91 R HN 0.588 nan 8.270 nan 0.000 0.436 92 I N 0.970 121.420 120.570 -0.201 0.000 2.226 92 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 92 I C 1.949 178.104 176.117 0.064 0.000 1.100 92 I CA 1.375 62.686 61.300 0.018 0.000 1.374 92 I CB -0.445 37.712 38.000 0.261 0.000 1.057 92 I HN 0.211 nan 8.210 nan 0.000 0.413 93 D N 0.585 121.045 120.400 0.099 0.000 2.178 93 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 93 D C 2.319 178.651 176.300 0.054 0.000 0.980 93 D CA 1.376 55.464 54.000 0.146 0.000 0.842 93 D CB -0.014 40.865 40.800 0.133 0.000 0.948 93 D HN 0.373 nan 8.370 nan 0.000 0.472 94 M N -0.291 119.269 119.600 -0.066 0.000 2.077 94 M HA -0.171 4.308 4.480 -0.002 0.000 0.261 94 M C 2.201 178.556 176.300 0.092 0.000 1.070 94 M CA 1.085 56.362 55.300 -0.038 0.000 1.125 94 M CB -0.387 32.136 32.600 -0.128 0.000 1.339 94 M HN 0.017 nan 8.290 nan 0.000 0.409 95 Y N 0.653 120.999 120.300 0.076 0.000 2.128 95 Y HA -0.164 4.384 4.550 -0.002 0.000 0.284 95 Y C 2.777 178.703 175.900 0.043 0.000 1.154 95 Y CA 1.100 59.277 58.100 0.128 0.000 1.149 95 Y CB -1.729 36.846 38.460 0.191 0.000 0.976 95 Y HN 0.248 nan 8.280 nan 0.000 0.505 96 A N -0.273 122.621 122.820 0.122 0.000 2.076 96 A HA -0.232 4.086 4.320 -0.002 0.000 0.220 96 A C 1.936 179.502 177.584 -0.029 0.000 1.160 96 A CA 1.957 53.944 52.037 -0.084 0.000 0.653 96 A CB -0.861 18.067 19.000 -0.121 0.000 0.801 96 A HN 0.481 nan 8.150 nan 0.000 0.455 97 D N -0.962 119.465 120.400 0.045 0.000 2.137 97 D HA 0.027 4.666 4.640 -0.002 0.000 0.202 97 D C 2.016 178.314 176.300 -0.003 0.000 0.970 97 D CA 1.424 55.446 54.000 0.037 0.000 0.837 97 D CB -0.343 40.492 40.800 0.059 0.000 0.981 97 D HN 0.267 nan 8.370 nan 0.000 0.475 98 G N -0.565 108.238 108.800 0.006 0.000 2.402 98 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 98 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 98 G C 1.711 176.375 174.900 -0.393 0.000 1.162 98 G CA 1.777 46.808 45.100 -0.114 0.000 0.777 98 G HN 0.433 nan 8.290 nan 0.000 0.539 99 T N -1.375 113.023 114.554 -0.261 0.000 2.746 99 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 99 T C 2.220 176.767 174.700 -0.256 0.000 1.039 99 T CA 1.520 63.427 62.100 -0.321 0.000 1.142 99 T CB -0.262 68.432 68.868 -0.290 0.000 0.866 99 T HN 0.134 nan 8.240 nan 0.000 0.444 100 Q N 1.031 120.731 119.800 -0.166 0.000 2.224 100 Q HA -0.046 4.293 4.340 -0.002 0.000 0.203 100 Q C 2.006 177.965 176.000 -0.069 0.000 0.970 100 Q CA 1.151 56.901 55.803 -0.089 0.000 0.865 100 Q CB -0.484 28.243 28.738 -0.018 0.000 0.922 100 Q HN 0.619 nan 8.270 nan 0.000 0.445 101 D N -0.045 120.297 120.400 -0.096 0.000 2.084 101 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 101 D C 1.958 178.216 176.300 -0.071 0.000 0.985 101 D CA 0.463 54.433 54.000 -0.051 0.000 0.826 101 D CB -0.089 40.707 40.800 -0.007 0.000 0.978 101 D HN 0.126 nan 8.370 nan 0.000 0.456 102 L N 0.972 122.075 121.223 -0.199 0.000 1.970 102 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 102 L C 2.323 179.143 176.870 -0.084 0.000 1.071 102 L CA 1.680 56.420 54.840 -0.165 0.000 0.751 102 L CB -0.807 41.026 42.059 -0.378 0.000 0.889 102 L HN 0.007 nan 8.230 nan 0.000 0.432 103 M N -1.834 117.704 119.600 -0.103 0.000 2.346 103 M HA -0.247 4.232 4.480 -0.002 0.000 0.263 103 M C 1.932 178.238 176.300 0.010 0.000 1.064 103 M CA 1.194 56.467 55.300 -0.045 0.000 1.083 103 M CB -0.338 32.221 32.600 -0.069 0.000 1.399 103 M HN 0.311 nan 8.290 nan 0.000 0.435 104 M N 0.383 119.987 119.600 0.007 0.000 2.193 104 M HA -0.072 4.407 4.480 -0.002 0.000 0.265 104 M C 2.311 178.636 176.300 0.042 0.000 1.071 104 M CA 1.397 56.721 55.300 0.040 0.000 1.140 104 M CB -0.831 31.789 32.600 0.034 0.000 1.369 104 M HN 0.417 nan 8.290 nan 0.000 0.423 105 M N -1.328 118.280 119.600 0.014 0.000 2.296 105 M HA -0.088 4.391 4.480 -0.002 0.000 0.265 105 M C 1.883 178.160 176.300 -0.038 0.000 1.064 105 M CA 1.690 56.984 55.300 -0.009 0.000 1.109 105 M CB -1.575 31.009 32.600 -0.027 0.000 1.396 105 M HN 0.165 nan 8.290 nan 0.000 0.430 106 I N 1.828 122.388 120.570 -0.016 0.000 2.133 106 I HA -0.190 3.979 4.170 -0.002 0.000 0.238 106 I C 2.902 179.061 176.117 0.070 0.000 1.074 106 I CA 1.357 62.654 61.300 -0.005 0.000 1.342 106 I CB -0.732 37.302 38.000 0.056 0.000 1.053 106 I HN 0.367 nan 8.210 nan 0.000 0.404 107 A N 0.192 123.084 122.820 0.121 0.000 2.076 107 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 107 A C 2.214 179.984 177.584 0.309 0.000 1.160 107 A CA 1.716 53.878 52.037 0.209 0.000 0.653 107 A CB -0.666 18.463 19.000 0.216 0.000 0.801 107 A HN 0.343 nan 8.150 nan 0.000 0.455 108 V N -1.351 118.713 119.914 0.250 0.000 3.307 108 V HA 0.051 4.170 4.120 -0.002 0.000 0.253 108 V C 2.759 179.069 176.094 0.361 0.000 1.149 108 V CA 0.805 63.332 62.300 0.378 0.000 1.112 108 V CB -0.798 31.126 31.823 0.168 0.000 0.777 108 V HN 0.554 nan 8.190 nan 0.000 0.464 109 A N 2.054 124.940 122.820 0.110 0.000 1.896 109 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 109 A C 0.804 178.418 177.584 0.050 0.000 1.206 109 A CA 2.594 54.616 52.037 -0.024 0.000 0.647 109 A CB -2.084 16.710 19.000 -0.343 0.000 0.828 109 A HN 0.572 nan 8.150 nan 0.000 0.455 110 P HA -0.164 nan 4.420 nan 0.000 0.220 110 P C 1.004 178.160 177.300 -0.240 0.000 1.144 110 P CA 1.117 64.129 63.100 -0.146 0.000 0.800 110 P CB -0.298 31.217 31.700 -0.309 0.000 0.772 111 F N 0.526 120.495 119.950 0.032 0.000 2.259 111 F HA -0.021 4.505 4.527 -0.002 0.000 0.298 111 F C 2.298 178.110 175.800 0.020 0.000 1.088 111 F CA 0.906 58.920 58.000 0.024 0.000 1.358 111 F CB -0.815 38.207 39.000 0.037 0.000 1.040 111 F HN -0.173 nan 8.300 nan 0.000 0.505 112 K N -0.115 120.394 120.400 0.181 0.000 2.011 112 K HA 0.066 4.384 4.320 -0.002 0.000 0.215 112 K C 0.087 176.733 176.600 0.076 0.000 0.978 112 K CA 1.214 57.565 56.287 0.106 0.000 1.028 112 K CB -0.718 31.825 32.500 0.073 0.000 0.968 112 K HN 0.013 nan 8.250 nan 0.000 0.511 113 T N -0.311 114.281 114.554 0.063 0.000 2.977 113 T HA 0.133 4.482 4.350 -0.002 0.000 0.345 113 T C -2.459 172.278 174.700 0.061 0.000 1.562 113 T CA -0.971 61.160 62.100 0.052 0.000 1.090 113 T CB 1.764 70.657 68.868 0.041 0.000 1.383 113 T HN 0.006 nan 8.240 nan 0.000 0.484 114 P HA -0.256 nan 4.420 nan 0.000 0.220 114 P C 1.704 179.043 177.300 0.065 0.000 1.155 114 P CA 1.233 64.368 63.100 0.060 0.000 0.880 114 P CB 0.253 31.974 31.700 0.035 0.000 0.790 115 K N 0.273 120.703 120.400 0.049 0.000 2.009 115 K HA -0.219 4.100 4.320 -0.002 0.000 0.210 115 K C 1.826 178.458 176.600 0.055 0.000 1.049 115 K CA 2.040 58.354 56.287 0.045 0.000 0.929 115 K CB -0.587 31.933 32.500 0.033 0.000 0.714 115 K HN 0.066 nan 8.250 nan 0.000 0.440 116 E N 0.877 121.109 120.200 0.054 0.000 2.051 116 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 116 E C 2.049 178.693 176.600 0.073 0.000 0.991 116 E CA 1.415 57.844 56.400 0.049 0.000 0.799 116 E CB -0.079 29.644 29.700 0.037 0.000 0.748 116 E HN 0.318 nan 8.360 nan 0.000 0.449 117 K N 0.654 121.124 120.400 0.116 0.000 2.071 117 K HA -0.327 3.992 4.320 -0.002 0.000 0.217 117 K C 2.244 179.056 176.600 0.354 0.000 1.054 117 K CA 1.947 58.385 56.287 0.252 0.000 0.937 117 K CB -0.248 32.446 32.500 0.323 0.000 0.719 117 K HN 0.188 nan 8.250 nan 0.000 0.454 118 E N 1.007 121.335 120.200 0.214 0.000 2.021 118 E HA -0.258 4.091 4.350 -0.002 0.000 0.200 118 E C 1.939 178.633 176.600 0.157 0.000 1.015 118 E CA 1.837 58.341 56.400 0.172 0.000 0.824 118 E CB 0.051 29.806 29.700 0.092 0.000 0.762 118 E HN 0.279 nan 8.360 nan 0.000 0.454 119 E N 0.209 120.468 120.200 0.099 0.000 2.048 119 E HA -0.273 4.076 4.350 -0.002 0.000 0.202 119 E C 2.261 178.897 176.600 0.060 0.000 1.021 119 E CA 2.125 58.565 56.400 0.067 0.000 0.825 119 E CB -0.238 29.488 29.700 0.042 0.000 0.756 119 E HN 0.357 nan 8.360 nan 0.000 0.454 120 S N 0.241 115.959 115.700 0.030 0.000 2.359 120 S HA -0.259 4.210 4.470 -0.002 0.000 0.223 120 S C 2.057 176.629 174.600 -0.047 0.000 1.039 120 S CA 1.430 59.601 58.200 -0.048 0.000 1.042 120 S CB -0.879 62.234 63.200 -0.143 0.000 0.915 120 S HN 0.264 nan 8.310 nan 0.000 0.439 121 Y N 2.875 123.200 120.300 0.042 0.000 2.274 121 Y HA -0.072 4.477 4.550 -0.002 0.000 0.290 121 Y C 2.414 178.344 175.900 0.049 0.000 1.145 121 Y CA 1.343 59.471 58.100 0.047 0.000 1.203 121 Y CB -0.538 37.947 38.460 0.041 0.000 0.984 121 Y HN 0.293 nan 8.280 nan 0.000 0.533 122 D N -0.223 120.288 120.400 0.185 0.000 2.117 122 D HA -0.168 4.471 4.640 -0.002 0.000 0.198 122 D C 2.319 178.676 176.300 0.094 0.000 0.982 122 D CA 0.816 54.891 54.000 0.124 0.000 0.828 122 D CB -0.623 40.232 40.800 0.092 0.000 0.967 122 D HN 0.309 nan 8.370 nan 0.000 0.464 123 L N 0.735 122.000 121.223 0.069 0.000 2.012 123 L HA -0.165 4.173 4.340 -0.002 0.000 0.210 123 L C 2.392 179.291 176.870 0.049 0.000 1.073 123 L CA 1.032 55.897 54.840 0.042 0.000 0.748 123 L CB -0.179 41.891 42.059 0.019 0.000 0.891 123 L HN -0.029 nan 8.230 nan 0.000 0.431 124 I N -0.687 119.917 120.570 0.056 0.000 2.163 124 I HA -0.362 3.807 4.170 -0.002 0.000 0.243 124 I C 2.414 178.595 176.117 0.106 0.000 1.085 124 I CA 1.010 62.352 61.300 0.071 0.000 1.347 124 I CB -0.332 37.707 38.000 0.065 0.000 1.044 124 I HN 0.295 nan 8.210 nan 0.000 0.408 125 L N 0.632 121.936 121.223 0.134 0.000 1.994 125 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 125 L C 2.937 179.891 176.870 0.140 0.000 1.071 125 L CA 2.524 57.461 54.840 0.160 0.000 0.745 125 L CB -1.509 40.644 42.059 0.158 0.000 0.892 125 L HN 0.390 nan 8.230 nan 0.000 0.431 126 S N -0.707 115.053 115.700 0.101 0.000 2.400 126 S HA -0.240 4.229 4.470 -0.002 0.000 0.232 126 S C 2.087 176.709 174.600 0.035 0.000 1.025 126 S CA 1.094 59.339 58.200 0.075 0.000 0.993 126 S CB -0.313 62.918 63.200 0.052 0.000 0.808 126 S HN 0.244 nan 8.310 nan 0.000 0.478 127 R N 2.106 122.615 120.500 0.014 0.000 2.055 127 R HA 0.299 4.638 4.340 -0.002 0.000 0.226 127 R C 2.535 178.769 176.300 -0.110 0.000 1.135 127 R CA 1.496 57.556 56.100 -0.066 0.000 0.959 127 R CB -1.303 28.982 30.300 -0.025 0.000 0.854 127 R HN 0.427 nan 8.270 nan 0.000 0.431 128 A N 1.590 124.402 122.820 -0.014 0.000 1.908 128 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 128 A C 1.947 179.424 177.584 -0.178 0.000 1.181 128 A CA 2.145 54.081 52.037 -0.168 0.000 0.627 128 A CB -0.617 18.334 19.000 -0.082 0.000 0.818 128 A HN 0.552 nan 8.150 nan 0.000 0.445 129 K N -0.506 120.000 120.400 0.177 0.000 2.097 129 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 129 K C 1.798 178.566 176.600 0.281 0.000 1.049 129 K CA 2.066 58.595 56.287 0.403 0.000 0.933 129 K CB -0.694 32.051 32.500 0.409 0.000 0.717 129 K HN 0.514 nan 8.250 nan 0.000 0.442 130 T N -1.875 112.734 114.554 0.092 0.000 3.044 130 T HA 0.128 4.477 4.350 -0.002 0.000 0.237 130 T C 2.092 176.726 174.700 -0.110 0.000 1.001 130 T CA 0.058 62.177 62.100 0.032 0.000 1.160 130 T CB -0.137 68.735 68.868 0.007 0.000 0.889 130 T HN 0.073 nan 8.240 nan 0.000 0.442 131 R N 0.676 121.017 120.500 -0.266 0.000 2.080 131 R HA -0.034 4.305 4.340 -0.002 0.000 0.236 131 R C 1.809 177.726 176.300 -0.639 0.000 1.137 131 R CA 1.966 57.738 56.100 -0.547 0.000 0.943 131 R CB -0.792 28.977 30.300 -0.885 0.000 0.846 131 R HN 0.633 nan 8.270 nan 0.000 0.431 132 Y N -2.626 117.512 120.300 -0.271 0.000 2.472 132 Y HA 0.197 4.746 4.550 -0.002 0.000 0.288 132 Y C 1.850 177.629 175.900 -0.202 0.000 1.154 132 Y CA -0.009 57.902 58.100 -0.315 0.000 1.238 132 Y CB -0.686 37.605 38.460 -0.281 0.000 1.287 132 Y HN -0.142 nan 8.280 nan 0.000 0.524 133 F N 0.762 120.751 119.950 0.065 0.000 2.091 133 F HA -0.123 4.403 4.527 -0.002 0.000 0.299 133 F C -0.544 175.158 175.800 -0.162 0.000 1.103 133 F CA 1.056 58.936 58.000 -0.201 0.000 1.228 133 F CB -2.371 36.070 39.000 -0.931 0.000 0.984 133 F HN 0.062 nan 8.300 nan 0.000 0.477 134 P HA -0.121 nan 4.420 nan 0.000 0.218 134 P C 1.941 179.271 177.300 0.051 0.000 1.148 134 P CA 1.339 64.538 63.100 0.165 0.000 0.822 134 P CB -0.003 31.791 31.700 0.157 0.000 0.784 135 V N -1.495 118.380 119.914 -0.065 0.000 2.244 135 V HA -0.226 3.893 4.120 -0.002 0.000 0.244 135 V C 2.099 178.065 176.094 -0.213 0.000 1.042 135 V CA 1.788 63.970 62.300 -0.196 0.000 1.006 135 V CB -1.514 30.078 31.823 -0.385 0.000 0.641 135 V HN -0.034 nan 8.190 nan 0.000 0.446 136 F N 0.764 120.658 119.950 -0.094 0.000 2.095 136 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 136 F C 2.510 178.233 175.800 -0.130 0.000 1.104 136 F CA 2.008 59.901 58.000 -0.178 0.000 1.232 136 F CB -0.772 38.107 39.000 -0.202 0.000 0.987 136 F HN 0.168 nan 8.300 nan 0.000 0.475 137 E N 0.742 121.022 120.200 0.132 0.000 2.048 137 E HA -0.311 4.037 4.350 -0.002 0.000 0.202 137 E C 2.321 178.952 176.600 0.052 0.000 1.021 137 E CA 2.118 58.572 56.400 0.090 0.000 0.825 137 E CB -0.259 29.541 29.700 0.167 0.000 0.756 137 E HN 0.271 nan 8.360 nan 0.000 0.454 138 K N 0.196 120.626 120.400 0.050 0.000 2.089 138 K HA -0.226 4.093 4.320 -0.002 0.000 0.210 138 K C 2.107 178.730 176.600 0.037 0.000 1.048 138 K CA 1.986 58.294 56.287 0.035 0.000 0.926 138 K CB -0.301 32.212 32.500 0.022 0.000 0.714 138 K HN 0.243 nan 8.250 nan 0.000 0.448 139 I N 1.029 121.624 120.570 0.041 0.000 2.113 139 I HA -0.305 3.863 4.170 -0.002 0.000 0.238 139 I C 2.194 178.380 176.117 0.115 0.000 1.070 139 I CA 0.711 62.088 61.300 0.128 0.000 1.332 139 I CB -0.422 37.636 38.000 0.097 0.000 1.044 139 I HN 0.144 nan 8.210 nan 0.000 0.402 140 L N 1.102 122.315 121.223 -0.018 0.000 2.089 140 L HA -0.240 4.099 4.340 -0.002 0.000 0.213 140 L C 2.497 179.205 176.870 -0.270 0.000 1.079 140 L CA 1.964 56.662 54.840 -0.237 0.000 0.758 140 L CB -1.364 40.612 42.059 -0.138 0.000 0.891 140 L HN 0.350 nan 8.230 nan 0.000 0.433 141 K N -0.551 119.786 120.400 -0.105 0.000 2.025 141 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 141 K C 1.707 178.275 176.600 -0.053 0.000 1.049 141 K CA 1.222 57.471 56.287 -0.063 0.000 0.933 141 K CB -0.207 32.287 32.500 -0.010 0.000 0.714 141 K HN 0.288 nan 8.250 nan 0.000 0.438 142 D N 0.922 121.322 120.400 -0.000 0.000 2.120 142 D HA -0.182 4.457 4.640 -0.002 0.000 0.191 142 D C 1.759 178.110 176.300 0.084 0.000 0.994 142 D CA 1.450 55.489 54.000 0.065 0.000 0.838 142 D CB -0.684 40.195 40.800 0.131 0.000 0.976 142 D HN 0.488 nan 8.370 nan 0.000 0.447 143 H N -0.075 119.025 119.070 0.050 0.000 2.547 143 H HA 0.254 4.809 4.556 -0.002 0.000 0.274 143 H C 0.668 176.033 175.328 0.062 0.000 1.024 143 H CA 0.585 56.669 56.048 0.061 0.000 1.155 143 H CB -0.932 28.877 29.762 0.079 0.000 1.344 143 H HN 0.029 nan 8.280 nan 0.000 0.598 144 G N 2.369 111.048 108.800 -0.201 0.000 2.394 144 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.264 144 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.264 144 G C -0.321 174.528 174.900 -0.084 0.000 0.282 144 G CA 1.123 46.132 45.100 -0.151 0.000 1.090 144 G HN 0.918 nan 8.290 nan 0.000 0.486 145 E N -0.443 119.686 120.200 -0.119 0.000 2.439 145 E HA 0.683 5.032 4.350 -0.002 0.000 0.279 145 E C 1.055 177.664 176.600 0.015 0.000 1.077 145 E CA -0.555 55.853 56.400 0.014 0.000 0.849 145 E CB 0.156 29.939 29.700 0.139 0.000 1.408 145 E HN 0.735 nan 8.360 nan 0.000 0.457 146 A N 0.686 123.524 122.820 0.029 0.000 1.852 146 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 146 A C 0.419 177.859 177.584 -0.240 0.000 1.215 146 A CA 1.379 53.319 52.037 -0.163 0.000 0.641 146 A CB -0.924 17.965 19.000 -0.185 0.000 0.838 146 A HN 0.386 nan 8.150 nan 0.000 0.450 147 F N -2.029 118.064 119.950 0.237 0.000 2.399 147 F HA 0.455 4.981 4.527 -0.003 0.000 0.328 147 F C 1.031 177.047 175.800 0.360 0.000 1.084 147 F CA -0.695 57.499 58.000 0.323 0.000 1.053 147 F CB 0.946 40.101 39.000 0.258 0.000 1.209 147 F HN 0.137 nan 8.300 nan 0.000 0.502 148 L N 2.361 123.884 121.223 0.499 0.000 2.081 148 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 148 L C 1.092 178.176 176.870 0.355 0.000 1.080 148 L CA 1.611 56.666 54.840 0.359 0.000 0.754 148 L CB -0.647 41.477 42.059 0.109 0.000 0.893 148 L HN 0.474 nan 8.230 nan 0.000 0.433 149 V N -2.650 117.465 119.914 0.335 0.000 5.633 149 V HA 0.463 4.582 4.120 -0.002 0.000 0.273 149 V C 1.296 177.482 176.094 0.154 0.000 1.423 149 V CA -0.048 62.374 62.300 0.204 0.000 0.638 149 V CB -0.955 30.996 31.823 0.213 0.000 1.323 149 V HN 0.169 nan 8.190 nan 0.000 0.370 150 G N 0.812 109.694 108.800 0.137 0.000 3.943 150 G HA2 0.313 4.272 3.960 -0.002 0.000 0.275 150 G HA3 0.313 4.272 3.960 -0.002 0.000 0.275 150 G C 0.096 175.095 174.900 0.165 0.000 1.234 150 G CA -0.164 45.015 45.100 0.132 0.000 1.522 150 G HN 0.795 nan 8.290 nan 0.000 0.636 151 N N 0.405 119.260 118.700 0.259 0.000 2.688 151 N HA -0.121 4.617 4.740 -0.002 0.000 0.261 151 N C -0.619 174.953 175.510 0.104 0.000 1.116 151 N CA 0.998 54.222 53.050 0.289 0.000 0.689 151 N CB -0.661 37.964 38.487 0.229 0.000 0.882 151 N HN 0.545 nan 8.380 nan 0.000 0.554 152 Q N -0.076 119.639 119.800 -0.142 0.000 2.776 152 Q HA 0.193 4.532 4.340 -0.002 0.000 0.248 152 Q C -0.917 174.615 176.000 -0.781 0.000 0.990 152 Q CA -0.513 55.009 55.803 -0.469 0.000 0.953 152 Q CB 1.292 29.939 28.738 -0.152 0.000 1.801 152 Q HN 0.435 nan 8.270 nan 0.000 0.448 153 L N 2.637 123.302 121.223 -0.931 0.000 2.540 153 L HA 0.174 4.513 4.340 -0.002 0.000 0.276 153 L C 0.155 176.947 176.870 -0.130 0.000 1.212 153 L CA 0.889 55.410 54.840 -0.532 0.000 0.893 153 L CB 0.353 42.265 42.059 -0.245 0.000 1.138 153 L HN 0.784 nan 8.230 nan 0.000 0.491 154 S N 3.346 119.084 115.700 0.063 0.000 2.588 154 S HA 0.150 4.618 4.470 -0.002 0.000 0.275 154 S C 0.433 175.194 174.600 0.268 0.000 1.130 154 S CA -0.958 57.338 58.200 0.160 0.000 0.855 154 S CB 0.947 64.259 63.200 0.186 0.000 1.116 154 S HN 0.908 nan 8.310 nan 0.000 0.472 155 W N 1.710 123.003 121.300 -0.012 0.000 2.296 155 W HA -0.293 4.365 4.660 -0.002 0.000 0.296 155 W C 1.853 178.401 176.519 0.049 0.000 1.220 155 W CA 1.573 58.893 57.345 -0.041 0.000 1.223 155 W CB -0.388 28.942 29.460 -0.217 0.000 1.139 155 W HN 0.938 nan 8.180 nan 0.000 0.534 156 A N 0.920 123.795 122.820 0.092 0.000 1.845 156 A HA -0.280 4.039 4.320 -0.002 0.000 0.215 156 A C 1.668 179.249 177.584 -0.005 0.000 1.195 156 A CA 2.159 54.200 52.037 0.007 0.000 0.616 156 A CB -1.272 17.880 19.000 0.253 0.000 0.832 156 A HN 0.309 nan 8.150 nan 0.000 0.443 157 D N 0.153 120.675 120.400 0.204 0.000 2.137 157 D HA -0.199 4.440 4.640 -0.002 0.000 0.189 157 D C 1.800 178.236 176.300 0.227 0.000 0.998 157 D CA 1.867 56.108 54.000 0.402 0.000 0.839 157 D CB -0.608 40.521 40.800 0.548 0.000 0.962 157 D HN 0.450 nan 8.370 nan 0.000 0.446 158 I N 0.979 121.656 120.570 0.179 0.000 2.335 158 I HA -0.246 3.922 4.170 -0.002 0.000 0.251 158 I C 2.498 178.525 176.117 -0.151 0.000 1.129 158 I CA 1.081 62.480 61.300 0.166 0.000 1.402 158 I CB -0.270 37.953 38.000 0.371 0.000 1.069 158 I HN -0.064 nan 8.210 nan 0.000 0.424 159 Q N -0.264 119.277 119.800 -0.431 0.000 2.123 159 Q HA -0.095 4.243 4.340 -0.002 0.000 0.199 159 Q C 2.251 177.986 176.000 -0.442 0.000 0.966 159 Q CA 1.201 56.612 55.803 -0.652 0.000 0.845 159 Q CB -0.325 27.864 28.738 -0.915 0.000 0.907 159 Q HN 0.407 nan 8.270 nan 0.000 0.439 160 L N 0.492 121.527 121.223 -0.314 0.000 2.005 160 L HA -0.117 4.221 4.340 -0.002 0.000 0.207 160 L C 2.104 178.875 176.870 -0.165 0.000 1.072 160 L CA 1.416 56.068 54.840 -0.315 0.000 0.744 160 L CB -1.087 40.752 42.059 -0.366 0.000 0.895 160 L HN 0.194 nan 8.230 nan 0.000 0.433 161 L N 0.114 121.320 121.223 -0.027 0.000 1.971 161 L HA -0.296 4.043 4.340 -0.002 0.000 0.215 161 L C 2.537 179.249 176.870 -0.262 0.000 1.072 161 L CA 2.542 57.367 54.840 -0.026 0.000 0.758 161 L CB -0.954 41.163 42.059 0.096 0.000 0.889 161 L HN 0.610 nan 8.230 nan 0.000 0.433 162 E N -0.677 119.097 120.200 -0.709 0.000 2.130 162 E HA -0.244 4.105 4.350 -0.002 0.000 0.196 162 E C 2.032 178.339 176.600 -0.488 0.000 0.998 162 E CA 1.458 57.178 56.400 -1.133 0.000 0.806 162 E CB 0.032 28.750 29.700 -1.637 0.000 0.738 162 E HN 0.588 nan 8.360 nan 0.000 0.459 163 A N 1.137 123.744 122.820 -0.355 0.000 1.858 163 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 163 A C 2.173 179.724 177.584 -0.055 0.000 1.190 163 A CA 1.439 53.356 52.037 -0.200 0.000 0.617 163 A CB -0.686 18.176 19.000 -0.230 0.000 0.827 163 A HN 0.334 nan 8.150 nan 0.000 0.443 164 I N 0.121 120.678 120.570 -0.022 0.000 2.068 164 I HA -0.337 3.832 4.170 -0.002 0.000 0.238 164 I C 2.428 178.565 176.117 0.033 0.000 1.046 164 I CA 1.790 63.115 61.300 0.042 0.000 1.306 164 I CB -0.572 37.425 38.000 -0.004 0.000 1.023 164 I HN 0.318 nan 8.210 nan 0.000 0.399 165 L N -0.511 120.722 121.223 0.017 0.000 2.127 165 L HA -0.256 4.083 4.340 -0.002 0.000 0.211 165 L C 2.700 179.604 176.870 0.056 0.000 1.089 165 L CA 1.132 56.004 54.840 0.053 0.000 0.757 165 L CB -0.691 41.434 42.059 0.111 0.000 0.899 165 L HN 0.389 nan 8.230 nan 0.000 0.434 166 M N -0.631 118.983 119.600 0.024 0.000 2.149 166 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 166 M C 2.324 178.673 176.300 0.081 0.000 1.064 166 M CA 1.559 56.883 55.300 0.041 0.000 1.102 166 M CB -0.369 32.225 32.600 -0.010 0.000 1.369 166 M HN 0.228 nan 8.290 nan 0.000 0.408 167 V N -0.267 119.707 119.914 0.100 0.000 2.825 167 V HA -0.121 3.998 4.120 -0.002 0.000 0.246 167 V C 1.711 177.876 176.094 0.118 0.000 1.068 167 V CA 1.207 63.593 62.300 0.142 0.000 1.088 167 V CB -0.194 31.763 31.823 0.223 0.000 0.733 167 V HN 0.427 nan 8.190 nan 0.000 0.468 168 E N 0.088 120.339 120.200 0.084 0.000 2.331 168 E HA -0.230 4.119 4.350 -0.002 0.000 0.199 168 E C 1.350 177.981 176.600 0.052 0.000 1.008 168 E CA 1.127 57.561 56.400 0.058 0.000 0.843 168 E CB -0.057 29.664 29.700 0.035 0.000 0.761 168 E HN 0.709 nan 8.360 nan 0.000 0.507 169 E N 0.005 120.240 120.200 0.059 0.000 2.382 169 E HA 0.001 4.350 4.350 -0.002 0.000 0.190 169 E C 1.004 177.625 176.600 0.035 0.000 1.125 169 E CA 0.105 56.532 56.400 0.045 0.000 0.929 169 E CB 0.243 29.975 29.700 0.053 0.000 1.053 169 E HN 0.275 nan 8.360 nan 0.000 0.475 170 L N -1.838 119.412 121.223 0.044 0.000 2.718 170 L HA 0.142 4.481 4.340 -0.002 0.000 0.247 170 L C 0.775 177.665 176.870 0.032 0.000 1.028 170 L CA -0.035 54.821 54.840 0.026 0.000 1.031 170 L CB 0.900 43.007 42.059 0.081 0.000 1.910 170 L HN -0.152 nan 8.230 nan 0.000 0.526 171 S N 0.309 116.044 115.700 0.059 0.000 2.279 171 S HA 0.555 5.024 4.470 -0.002 0.000 0.176 171 S C 0.787 175.417 174.600 0.051 0.000 1.554 171 S CA 0.134 58.370 58.200 0.059 0.000 1.242 171 S CB 1.316 64.571 63.200 0.091 0.000 1.163 171 S HN 0.247 nan 8.310 nan 0.000 0.449 172 A N 5.625 128.464 122.820 0.031 0.000 1.917 172 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 172 A C 0.034 177.631 177.584 0.021 0.000 1.182 172 A CA 1.699 53.750 52.037 0.023 0.000 0.633 172 A CB -1.325 17.682 19.000 0.012 0.000 0.819 172 A HN 0.719 nan 8.150 nan 0.000 0.448 173 P HA 0.006 nan 4.420 nan 0.000 0.241 173 P C 1.490 178.809 177.300 0.031 0.000 1.191 173 P CA 0.819 63.930 63.100 0.018 0.000 0.771 173 P CB -0.090 31.618 31.700 0.013 0.000 0.929 174 V N 0.839 120.789 119.914 0.060 0.000 2.250 174 V HA -0.240 3.879 4.120 -0.002 0.000 0.250 174 V C 2.239 178.423 176.094 0.150 0.000 1.060 174 V CA 1.808 64.177 62.300 0.114 0.000 1.030 174 V CB -1.087 30.823 31.823 0.144 0.000 0.643 174 V HN 0.024 nan 8.190 nan 0.000 0.445 175 L N 0.890 122.153 121.223 0.068 0.000 2.642 175 L HA -0.054 4.284 4.340 -0.002 0.000 0.236 175 L C 2.527 179.458 176.870 0.101 0.000 1.169 175 L CA 1.903 56.809 54.840 0.111 0.000 0.851 175 L CB -0.705 41.333 42.059 -0.036 0.000 0.968 175 L HN 0.690 nan 8.230 nan 0.000 0.453 176 S N -1.462 114.243 115.700 0.009 0.000 2.353 176 S HA -0.239 4.230 4.470 -0.002 0.000 0.222 176 S C 1.577 176.078 174.600 -0.165 0.000 1.035 176 S CA 1.500 59.664 58.200 -0.060 0.000 1.025 176 S CB -0.764 62.401 63.200 -0.059 0.000 0.902 176 S HN 0.570 nan 8.310 nan 0.000 0.440 177 D N 1.067 121.241 120.400 -0.377 0.000 2.351 177 D HA -0.029 4.610 4.640 -0.002 0.000 0.216 177 D C -0.500 175.362 176.300 -0.729 0.000 0.968 177 D CA 0.775 54.397 54.000 -0.630 0.000 0.899 177 D CB -0.262 39.979 40.800 -0.931 0.000 0.907 177 D HN 0.475 nan 8.370 nan 0.000 0.514 178 F N 0.096 120.022 119.950 -0.040 0.000 2.311 178 F HA 0.296 4.822 4.527 -0.002 0.000 0.371 178 F C -1.775 174.001 175.800 -0.039 0.000 1.083 178 F CA -2.612 55.364 58.000 -0.040 0.000 1.113 178 F CB 1.539 40.490 39.000 -0.082 0.000 1.349 178 F HN -0.271 nan 8.300 nan 0.000 0.470 179 P HA -0.178 nan 4.420 nan 0.000 0.210 179 P C 1.986 179.326 177.300 0.067 0.000 1.191 179 P CA 1.092 64.223 63.100 0.052 0.000 0.917 179 P CB 0.343 32.059 31.700 0.027 0.000 0.778 180 L N -1.229 120.037 121.223 0.072 0.000 2.189 180 L HA -0.168 4.171 4.340 -0.002 0.000 0.214 180 L C 2.291 179.213 176.870 0.086 0.000 1.097 180 L CA 1.785 56.661 54.840 0.061 0.000 0.764 180 L CB -1.643 40.439 42.059 0.037 0.000 0.900 180 L HN 0.091 nan 8.230 nan 0.000 0.436 181 L N -1.343 119.934 121.223 0.090 0.000 2.179 181 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 181 L C 2.558 179.484 176.870 0.093 0.000 1.096 181 L CA 0.721 55.603 54.840 0.071 0.000 0.779 181 L CB -0.300 41.739 42.059 -0.032 0.000 0.922 181 L HN 0.339 nan 8.230 nan 0.000 0.443 182 Q N 0.018 119.860 119.800 0.068 0.000 2.083 182 Q HA -0.110 4.229 4.340 -0.002 0.000 0.198 182 Q C 2.471 178.494 176.000 0.040 0.000 0.969 182 Q CA 1.442 57.269 55.803 0.041 0.000 0.838 182 Q CB -0.186 28.568 28.738 0.027 0.000 0.900 182 Q HN 0.509 nan 8.270 nan 0.000 0.436 183 A N 0.724 123.575 122.820 0.052 0.000 1.877 183 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 183 A C 1.890 179.496 177.584 0.035 0.000 1.186 183 A CA 1.142 53.199 52.037 0.032 0.000 0.620 183 A CB -0.790 18.229 19.000 0.032 0.000 0.822 183 A HN 0.447 nan 8.150 nan 0.000 0.443 184 F N 0.921 120.830 119.950 -0.067 0.000 2.102 184 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 184 F C 2.197 177.956 175.800 -0.069 0.000 1.105 184 F CA 2.275 60.221 58.000 -0.089 0.000 1.239 184 F CB -0.230 38.720 39.000 -0.084 0.000 0.991 184 F HN 0.243 nan 8.300 nan 0.000 0.474 185 K N -0.033 120.371 120.400 0.007 0.000 2.015 185 K HA -0.269 4.050 4.320 -0.002 0.000 0.216 185 K C 2.121 178.645 176.600 -0.126 0.000 1.052 185 K CA 2.697 58.947 56.287 -0.062 0.000 0.937 185 K CB -0.765 31.743 32.500 0.013 0.000 0.719 185 K HN 0.527 nan 8.250 nan 0.000 0.446 186 T N -0.821 113.681 114.554 -0.086 0.000 2.569 186 T HA -0.248 4.101 4.350 -0.002 0.000 0.263 186 T C 2.079 176.708 174.700 -0.117 0.000 1.074 186 T CA 1.557 63.610 62.100 -0.078 0.000 1.176 186 T CB -0.668 68.170 68.868 -0.050 0.000 0.863 186 T HN 0.413 nan 8.240 nan 0.000 0.410 187 R N 0.475 120.883 120.500 -0.153 0.000 2.133 187 R HA -0.109 4.230 4.340 -0.002 0.000 0.247 187 R C 2.308 178.482 176.300 -0.211 0.000 1.151 187 R CA 1.681 57.675 56.100 -0.176 0.000 0.971 187 R CB -0.537 29.634 30.300 -0.215 0.000 0.866 187 R HN 0.451 nan 8.270 nan 0.000 0.447 188 I N 0.304 120.672 120.570 -0.336 0.000 2.353 188 I HA -0.131 4.037 4.170 -0.002 0.000 0.248 188 I C 2.124 178.183 176.117 -0.097 0.000 1.119 188 I CA 1.247 62.372 61.300 -0.291 0.000 1.417 188 I CB -0.201 37.434 38.000 -0.607 0.000 1.078 188 I HN 0.050 nan 8.210 nan 0.000 0.421 189 S N 0.182 115.832 115.700 -0.083 0.000 2.423 189 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 189 S C 1.595 176.186 174.600 -0.014 0.000 1.014 189 S CA 0.811 59.004 58.200 -0.011 0.000 0.965 189 S CB -0.541 62.653 63.200 -0.011 0.000 0.785 189 S HN 0.508 nan 8.310 nan 0.000 0.495 190 N N 1.049 119.727 118.700 -0.036 0.000 2.501 190 N HA 0.064 4.803 4.740 -0.002 0.000 0.195 190 N C -0.557 174.953 175.510 0.000 0.000 1.213 190 N CA 0.162 53.199 53.050 -0.022 0.000 0.864 190 N CB 0.093 38.559 38.487 -0.035 0.000 0.999 190 N HN 0.261 nan 8.380 nan 0.000 0.454 191 I N 1.549 122.129 120.570 0.018 0.000 2.471 191 I HA 0.084 4.253 4.170 -0.002 0.000 0.286 191 I C -1.229 174.909 176.117 0.035 0.000 1.079 191 I CA -2.043 59.287 61.300 0.050 0.000 1.398 191 I CB 0.797 38.850 38.000 0.089 0.000 1.403 191 I HN -0.204 nan 8.210 nan 0.000 0.530 192 P HA -0.190 nan 4.420 nan 0.000 0.219 192 P C 1.422 178.729 177.300 0.011 0.000 1.161 192 P CA 2.083 65.191 63.100 0.014 0.000 0.909 192 P CB 0.126 31.834 31.700 0.013 0.000 0.793 193 T N -1.386 113.177 114.554 0.015 0.000 2.904 193 T HA -0.043 4.305 4.350 -0.002 0.000 0.267 193 T C 1.730 176.450 174.700 0.034 0.000 1.059 193 T CA 0.744 62.849 62.100 0.009 0.000 1.137 193 T CB -0.572 68.291 68.868 -0.008 0.000 0.879 193 T HN -0.030 nan 8.240 nan 0.000 0.467 194 I N 1.403 122.003 120.570 0.050 0.000 2.193 194 I HA -0.043 4.126 4.170 -0.002 0.000 0.240 194 I C 2.469 178.605 176.117 0.032 0.000 1.084 194 I CA 1.313 62.655 61.300 0.070 0.000 1.365 194 I CB -0.859 37.198 38.000 0.095 0.000 1.064 194 I HN 0.208 nan 8.210 nan 0.000 0.410 195 K N 0.549 120.955 120.400 0.011 0.000 2.074 195 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 195 K C 2.176 178.757 176.600 -0.032 0.000 1.048 195 K CA 1.409 57.687 56.287 -0.017 0.000 0.926 195 K CB 0.022 32.514 32.500 -0.013 0.000 0.713 195 K HN -0.020 nan 8.250 nan 0.000 0.444 196 K N 0.119 120.513 120.400 -0.009 0.000 2.148 196 K HA -0.111 4.208 4.320 -0.002 0.000 0.204 196 K C 1.826 178.427 176.600 0.002 0.000 1.050 196 K CA 0.983 57.262 56.287 -0.013 0.000 0.942 196 K CB -0.265 32.231 32.500 -0.007 0.000 0.724 196 K HN 0.112 nan 8.250 nan 0.000 0.446 197 F N 0.580 120.436 119.950 -0.156 0.000 2.293 197 F HA -0.033 4.493 4.527 -0.003 0.000 0.297 197 F C 1.511 177.166 175.800 -0.241 0.000 1.089 197 F CA 0.551 58.417 58.000 -0.223 0.000 1.377 197 F CB -0.034 38.779 39.000 -0.312 0.000 1.051 197 F HN -0.110 nan 8.300 nan 0.000 0.511 198 L N 0.202 121.219 121.223 -0.343 0.000 2.492 198 L HA 0.039 4.378 4.340 -0.002 0.000 0.223 198 L C 0.869 177.593 176.870 -0.242 0.000 1.132 198 L CA 0.544 55.168 54.840 -0.359 0.000 0.850 198 L CB -1.186 40.761 42.059 -0.187 0.000 0.966 198 L HN 0.036 nan 8.230 nan 0.000 0.454 199 Q N -0.045 119.645 119.800 -0.183 0.000 2.428 199 Q HA -0.034 4.305 4.340 -0.002 0.000 0.276 199 Q C -1.422 174.495 176.000 -0.138 0.000 1.059 199 Q CA -0.433 55.294 55.803 -0.126 0.000 0.923 199 Q CB 0.377 29.060 28.738 -0.091 0.000 1.283 199 Q HN -0.064 nan 8.270 nan 0.000 0.447 200 P HA -0.006 nan 4.420 nan 0.000 0.231 200 P C 0.241 177.493 177.300 -0.081 0.000 1.158 200 P CA 1.202 64.250 63.100 -0.087 0.000 0.763 200 P CB 0.363 32.026 31.700 -0.062 0.000 0.805 201 G N -0.951 107.800 108.800 -0.082 0.000 2.921 201 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.213 201 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.213 201 G C 0.568 175.425 174.900 -0.072 0.000 1.143 201 G CA 0.158 45.218 45.100 -0.067 0.000 0.764 201 G HN 0.378 nan 8.290 nan 0.000 0.542 202 S N -0.172 115.466 115.700 -0.104 0.000 2.580 202 S HA 0.044 4.513 4.470 -0.002 0.000 0.266 202 S C 1.189 175.765 174.600 -0.041 0.000 1.354 202 S CA 0.093 58.240 58.200 -0.088 0.000 1.008 202 S CB 0.947 64.028 63.200 -0.198 0.000 0.898 202 S HN 0.371 nan 8.310 nan 0.000 0.555 203 Q N -0.020 119.821 119.800 0.068 0.000 2.436 203 Q HA -0.003 4.336 4.340 -0.002 0.000 0.209 203 Q C 0.865 177.002 176.000 0.229 0.000 0.965 203 Q CA 0.285 56.184 55.803 0.159 0.000 0.910 203 Q CB -0.147 28.693 28.738 0.171 0.000 0.980 203 Q HN 0.661 nan 8.270 nan 0.000 0.491 204 R N 2.007 122.581 120.500 0.123 0.000 2.494 204 R HA -0.070 4.269 4.340 -0.002 0.000 0.291 204 R C -0.680 175.641 176.300 0.035 0.000 0.953 204 R CA 0.433 56.530 56.100 -0.005 0.000 1.098 204 R CB 0.413 30.293 30.300 -0.700 0.000 0.911 204 R HN -0.229 nan 8.270 nan 0.000 0.407 205 K N 5.322 125.794 120.400 0.119 0.000 2.098 205 K HA 0.354 4.673 4.320 -0.002 0.000 0.257 205 K C -2.201 174.401 176.600 0.003 0.000 0.999 205 K CA -1.669 54.639 56.287 0.035 0.000 0.924 205 K CB 0.819 33.321 32.500 0.002 0.000 1.028 205 K HN 0.477 nan 8.250 nan 0.000 0.466 206 P HA 0.278 nan 4.420 nan 0.000 0.281 206 P C -2.612 174.654 177.300 -0.057 0.000 1.249 206 P CA -1.741 61.330 63.100 -0.048 0.000 0.810 206 P CB 0.680 32.340 31.700 -0.067 0.000 1.008 207 P HA 0.055 nan 4.420 nan 0.000 0.269 207 P C -1.948 175.340 177.300 -0.019 0.000 1.211 207 P CA -0.431 62.675 63.100 0.011 0.000 0.781 207 P CB -1.258 30.465 31.700 0.038 0.000 0.877 208 P HA -0.084 nan 4.420 nan 0.000 0.269 208 P C -0.778 176.558 177.300 0.060 0.000 1.200 208 P CA 0.922 64.094 63.100 0.120 0.000 0.779 208 P CB 0.511 32.310 31.700 0.164 0.000 0.841 209 D N -1.123 119.331 120.400 0.091 0.000 2.768 209 D HA 0.152 4.791 4.640 -0.002 0.000 0.327 209 D C 1.148 177.443 176.300 -0.009 0.000 1.302 209 D CA -0.606 53.406 54.000 0.019 0.000 0.897 209 D CB 0.305 41.105 40.800 0.001 0.000 1.420 209 D HN 0.338 nan 8.370 nan 0.000 0.494 210 G N 0.461 109.245 108.800 -0.027 0.000 2.586 210 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 210 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.218 210 G C -0.443 174.427 174.900 -0.051 0.000 1.216 210 G CA 1.721 46.794 45.100 -0.044 0.000 0.786 210 G HN 0.510 nan 8.290 nan 0.000 0.583 211 P HA -0.130 nan 4.420 nan 0.000 0.221 211 P C 1.400 178.674 177.300 -0.043 0.000 1.150 211 P CA 1.004 64.084 63.100 -0.033 0.000 0.800 211 P CB -0.094 31.598 31.700 -0.014 0.000 0.787 212 Y N 0.834 121.036 120.300 -0.163 0.000 2.293 212 Y HA -0.077 4.473 4.550 -0.001 0.000 0.291 212 Y C 2.347 178.089 175.900 -0.264 0.000 1.137 212 Y CA 0.776 58.744 58.100 -0.221 0.000 1.202 212 Y CB -0.924 37.419 38.460 -0.195 0.000 0.990 212 Y HN -0.259 nan 8.280 nan 0.000 0.537 213 V N 1.149 120.852 119.914 -0.352 0.000 2.719 213 V HA -0.173 3.946 4.120 -0.002 0.000 0.252 213 V C 2.039 177.955 176.094 -0.297 0.000 1.065 213 V CA 2.160 64.159 62.300 -0.502 0.000 1.086 213 V CB -0.396 31.162 31.823 -0.441 0.000 0.700 213 V HN 0.672 nan 8.190 nan 0.000 0.467 214 E N 0.047 120.121 120.200 -0.210 0.000 2.318 214 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 214 E C 1.940 178.439 176.600 -0.169 0.000 0.998 214 E CA 1.381 57.700 56.400 -0.135 0.000 0.859 214 E CB -0.288 29.363 29.700 -0.082 0.000 0.812 214 E HN 0.538 nan 8.360 nan 0.000 0.492 215 V N 1.171 120.932 119.914 -0.254 0.000 2.270 215 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 215 V C 2.722 178.583 176.094 -0.388 0.000 1.043 215 V CA 1.499 63.634 62.300 -0.275 0.000 1.014 215 V CB -1.342 30.308 31.823 -0.287 0.000 0.645 215 V HN 0.286 nan 8.190 nan 0.000 0.447 216 V N -0.607 118.913 119.914 -0.656 0.000 2.332 216 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 216 V C 2.720 178.469 176.094 -0.576 0.000 1.055 216 V CA 2.558 64.386 62.300 -0.785 0.000 1.038 216 V CB -1.340 29.929 31.823 -0.924 0.000 0.651 216 V HN 0.539 nan 8.190 nan 0.000 0.450 217 R N -0.561 119.770 120.500 -0.283 0.000 2.341 217 R HA -0.028 4.311 4.340 -0.002 0.000 0.213 217 R C 1.678 177.954 176.300 -0.040 0.000 1.082 217 R CA 1.335 57.410 56.100 -0.043 0.000 1.017 217 R CB -0.002 30.337 30.300 0.066 0.000 0.860 217 R HN 0.610 nan 8.270 nan 0.000 0.473 218 I N -1.666 118.841 120.570 -0.104 0.000 3.523 218 I HA -0.108 4.061 4.170 -0.002 0.000 0.244 218 I C 2.171 178.266 176.117 -0.037 0.000 1.110 218 I CA 0.416 61.690 61.300 -0.043 0.000 1.517 218 I CB -1.556 36.424 38.000 -0.033 0.000 1.505 218 I HN -0.087 nan 8.210 nan 0.000 0.460 219 V N 2.237 122.120 119.914 -0.051 0.000 2.250 219 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 219 V C 2.002 178.051 176.094 -0.075 0.000 1.060 219 V CA 2.046 64.355 62.300 0.013 0.000 1.030 219 V CB -0.254 31.649 31.823 0.133 0.000 0.643 219 V HN 0.372 nan 8.190 nan 0.000 0.445 220 L N 1.426 122.520 121.223 -0.216 0.000 2.629 220 L HA 0.173 4.512 4.340 -0.002 0.000 0.230 220 L C 0.725 177.564 176.870 -0.052 0.000 1.151 220 L CA 0.111 54.768 54.840 -0.305 0.000 0.924 220 L CB -0.304 41.415 42.059 -0.567 0.000 1.137 220 L HN 0.480 nan 8.230 nan 0.000 0.457 221 K N -0.859 119.539 120.400 -0.004 0.000 3.356 221 K HA -0.249 4.070 4.320 -0.002 0.000 0.270 221 K C -0.350 176.408 176.600 0.262 0.000 0.901 221 K CA 0.755 57.107 56.287 0.108 0.000 0.688 221 K CB -2.528 30.038 32.500 0.110 0.000 1.460 221 K HN 0.018 nan 8.250 nan 0.000 0.458 222 F N 0.000 119.935 119.950 -0.025 0.000 2.286 222 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 222 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 222 F CB 0.000 38.964 39.000 -0.060 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574