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 3k87_1_B DATA FIRST_RESID 14 DATA SEQUENCE FETVASFDFR DALSKASTPV TVVATNGPFG LAGLTCSAVC SVCDRPPTVL DATA SEQUENCE LCINRKSYAA GIIKSNGVLS VNWLAAGQAV ISQTFAGVGS VPMEERFADK DATA SEQUENCE GWQTIATGAP YRMDAAVSFD CTIANIVDVG SHSVIFAEVV ARNHAEECTP DATA SEQUENCE LIYHRRQYAT TRSL 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.803 175.800 0.005 0.000 0.967 14 F CA 0.000 58.004 58.000 0.007 0.000 1.383 14 F CB 0.000 39.005 39.000 0.009 0.000 1.145 15 E N 1.830 122.125 120.200 0.158 0.000 2.392 15 E HA 0.234 4.584 4.350 0.000 0.000 0.264 15 E C 0.211 176.870 176.600 0.098 0.000 1.024 15 E CA -0.005 56.453 56.400 0.097 0.000 0.903 15 E CB 1.103 30.842 29.700 0.064 0.000 0.963 15 E HN 0.644 nan 8.360 nan 0.000 0.432 16 T N -1.907 112.683 114.554 0.060 0.000 2.860 16 T HA 0.260 4.610 4.350 0.000 0.000 0.299 16 T C 0.898 175.624 174.700 0.043 0.000 1.045 16 T CA -0.983 61.139 62.100 0.037 0.000 1.071 16 T CB 0.737 69.602 68.868 -0.006 0.000 0.985 16 T HN 0.305 nan 8.240 nan 0.000 0.537 17 V N -0.251 119.692 119.914 0.049 0.000 3.139 17 V HA 0.552 4.672 4.120 0.000 0.000 0.307 17 V C 0.851 176.991 176.094 0.077 0.000 1.095 17 V CA -0.933 61.413 62.300 0.077 0.000 1.160 17 V CB -1.074 30.817 31.823 0.114 0.000 1.003 17 V HN 1.300 nan 8.190 nan 0.000 0.489 18 A N 3.311 126.194 122.820 0.105 0.000 2.498 18 A HA 0.319 4.639 4.320 0.000 0.000 0.239 18 A C 1.568 179.247 177.584 0.157 0.000 1.068 18 A CA 0.579 52.689 52.037 0.121 0.000 0.766 18 A CB -0.200 18.886 19.000 0.144 0.000 1.003 18 A HN 1.237 nan 8.150 nan 0.000 0.497 19 S N 1.098 116.876 115.700 0.130 0.000 2.380 19 S HA -0.224 4.246 4.470 0.000 0.000 0.229 19 S C 1.549 176.274 174.600 0.209 0.000 1.043 19 S CA 2.067 60.353 58.200 0.143 0.000 1.038 19 S CB -0.585 62.679 63.200 0.106 0.000 0.872 19 S HN 0.792 nan 8.310 nan 0.000 0.456 20 F N 2.518 122.524 119.950 0.094 0.000 2.134 20 F HA -0.166 4.361 4.527 0.000 0.000 0.299 20 F C 1.980 177.830 175.800 0.084 0.000 1.097 20 F CA 1.526 59.574 58.000 0.080 0.000 1.264 20 F CB -0.255 38.775 39.000 0.051 0.000 1.001 20 F HN 0.098 nan 8.300 nan 0.000 0.479 21 D N 0.122 120.703 120.400 0.303 0.000 2.117 21 D HA -0.235 4.405 4.640 0.000 0.000 0.197 21 D C 2.121 178.468 176.300 0.079 0.000 0.987 21 D CA 1.547 55.659 54.000 0.187 0.000 0.829 21 D CB -0.743 40.183 40.800 0.209 0.000 0.961 21 D HN 0.400 nan 8.370 nan 0.000 0.460 22 F N 2.080 122.015 119.950 -0.026 0.000 2.065 22 F HA -0.227 4.300 4.527 0.000 0.000 0.298 22 F C 2.491 178.234 175.800 -0.096 0.000 1.112 22 F CA 1.604 59.576 58.000 -0.047 0.000 1.212 22 F CB 0.088 39.070 39.000 -0.029 0.000 0.975 22 F HN -0.192 nan 8.300 nan 0.000 0.476 23 R N -0.110 120.331 120.500 -0.099 0.000 2.081 23 R HA -0.192 4.148 4.340 0.000 0.000 0.235 23 R C 1.959 178.067 176.300 -0.320 0.000 1.131 23 R CA 1.642 57.597 56.100 -0.242 0.000 0.960 23 R CB -0.843 29.349 30.300 -0.180 0.000 0.856 23 R HN 0.358 nan 8.270 nan 0.000 0.436 24 D N 0.691 120.856 120.400 -0.390 0.000 2.097 24 D HA -0.132 4.508 4.640 0.000 0.000 0.195 24 D C 1.824 178.002 176.300 -0.204 0.000 0.989 24 D CA 1.726 55.532 54.000 -0.324 0.000 0.827 24 D CB -0.091 40.520 40.800 -0.315 0.000 0.966 24 D HN 0.186 nan 8.370 nan 0.000 0.456 25 A N 0.416 123.126 122.820 -0.184 0.000 1.883 25 A HA -0.141 4.179 4.320 0.000 0.000 0.217 25 A C 2.580 180.048 177.584 -0.193 0.000 1.186 25 A CA 1.446 53.392 52.037 -0.152 0.000 0.624 25 A CB -0.997 17.926 19.000 -0.128 0.000 0.822 25 A HN 0.402 nan 8.150 nan 0.000 0.444 26 L N 0.552 121.588 121.223 -0.311 0.000 2.079 26 L HA -0.203 4.137 4.340 0.000 0.000 0.210 26 L C 2.957 179.738 176.870 -0.147 0.000 1.081 26 L CA 1.564 56.234 54.840 -0.284 0.000 0.752 26 L CB -0.573 41.240 42.059 -0.409 0.000 0.896 26 L HN 0.657 nan 8.230 nan 0.000 0.433 27 S N -0.391 115.223 115.700 -0.144 0.000 2.440 27 S HA -0.209 4.261 4.470 0.000 0.000 0.238 27 S C 1.763 176.312 174.600 -0.085 0.000 1.010 27 S CA 1.057 59.193 58.200 -0.106 0.000 0.972 27 S CB -0.255 62.864 63.200 -0.134 0.000 0.774 27 S HN 0.450 nan 8.310 nan 0.000 0.501 28 K N 0.904 121.269 120.400 -0.058 0.000 2.379 28 K HA 0.413 4.734 4.320 0.000 0.000 0.194 28 K C 0.935 177.599 176.600 0.107 0.000 1.031 28 K CA 0.353 56.646 56.287 0.010 0.000 1.037 28 K CB 0.183 32.673 32.500 -0.016 0.000 0.824 28 K HN 0.499 nan 8.250 nan 0.000 0.516 29 A N 1.370 124.217 122.820 0.045 0.000 2.259 29 A HA 0.405 4.725 4.320 0.000 0.000 0.278 29 A C 0.172 177.808 177.584 0.087 0.000 1.107 29 A CA -0.430 51.626 52.037 0.032 0.000 0.828 29 A CB 0.546 19.532 19.000 -0.024 0.000 1.111 29 A HN 0.189 nan 8.150 nan 0.000 0.498 30 S N -1.043 114.654 115.700 -0.005 0.000 2.600 30 S HA 0.849 5.319 4.470 0.000 0.000 0.300 30 S C -0.447 174.178 174.600 0.041 0.000 1.087 30 S CA 0.130 58.331 58.200 0.003 0.000 0.965 30 S CB 1.617 64.723 63.200 -0.157 0.000 1.089 30 S HN 1.693 nan 8.310 nan 0.000 0.496 31 T N -1.529 113.082 114.554 0.095 0.000 2.894 31 T HA 0.729 5.079 4.350 0.000 0.000 0.309 31 T C -3.282 171.499 174.700 0.135 0.000 1.208 31 T CA -1.773 60.388 62.100 0.101 0.000 1.016 31 T CB 1.199 70.124 68.868 0.095 0.000 1.192 31 T HN 0.479 nan 8.240 nan 0.000 0.491 32 P HA 0.376 nan 4.420 nan 0.000 0.274 32 P C -0.839 176.536 177.300 0.126 0.000 1.264 32 P CA -0.475 62.735 63.100 0.184 0.000 0.795 32 P CB 0.350 32.233 31.700 0.304 0.000 1.064 33 V N -0.171 119.811 119.914 0.113 0.000 2.483 33 V HA 0.427 4.547 4.120 0.000 0.000 0.297 33 V C 0.537 176.598 176.094 -0.055 0.000 1.027 33 V CA -0.376 61.950 62.300 0.043 0.000 0.855 33 V CB 1.278 33.184 31.823 0.140 0.000 0.995 33 V HN 0.825 nan 8.190 nan 0.000 0.424 34 T N 2.074 116.521 114.554 -0.178 0.000 2.940 34 T HA 0.825 5.175 4.350 0.000 0.000 0.288 34 T C -0.757 173.834 174.700 -0.181 0.000 1.045 34 T CA -0.776 61.157 62.100 -0.279 0.000 1.018 34 T CB 2.051 70.563 68.868 -0.593 0.000 1.151 34 T HN 0.282 nan 8.240 nan 0.000 0.529 35 V N 1.586 121.392 119.914 -0.180 0.000 2.495 35 V HA 0.535 4.655 4.120 0.000 0.000 0.298 35 V C -0.358 175.641 176.094 -0.159 0.000 1.031 35 V CA -0.801 61.385 62.300 -0.190 0.000 0.871 35 V CB 1.751 33.377 31.823 -0.329 0.000 0.988 35 V HN 0.878 nan 8.190 nan 0.000 0.432 36 V N 4.430 124.261 119.914 -0.139 0.000 2.394 36 V HA 0.834 4.954 4.120 0.000 0.000 0.282 36 V C 0.400 176.450 176.094 -0.073 0.000 1.031 36 V CA -0.154 62.087 62.300 -0.099 0.000 0.881 36 V CB 1.389 33.158 31.823 -0.090 0.000 0.982 36 V HN 1.025 nan 8.190 nan 0.000 0.451 37 A N 3.792 126.570 122.820 -0.071 0.000 2.423 37 A HA 0.962 5.282 4.320 0.000 0.000 0.304 37 A C -0.354 177.117 177.584 -0.188 0.000 1.104 37 A CA -0.585 51.391 52.037 -0.103 0.000 0.757 37 A CB 2.366 21.264 19.000 -0.170 0.000 1.313 37 A HN 0.722 nan 8.150 nan 0.000 0.423 38 T N -0.042 114.357 114.554 -0.259 0.000 2.821 38 T HA 0.611 4.961 4.350 0.000 0.000 0.306 38 T C -1.323 173.189 174.700 -0.313 0.000 1.313 38 T CA -0.630 61.328 62.100 -0.237 0.000 1.012 38 T CB 1.280 70.072 68.868 -0.127 0.000 1.298 38 T HN 0.916 nan 8.240 nan 0.000 0.502 39 N N 0.382 118.951 118.700 -0.219 0.000 2.710 39 N HA 0.630 5.370 4.740 0.000 0.000 0.257 39 N C -0.734 174.733 175.510 -0.072 0.000 1.327 39 N CA -0.111 52.833 53.050 -0.177 0.000 0.861 39 N CB 1.825 40.166 38.487 -0.243 0.000 1.532 39 N HN 1.127 nan 8.380 nan 0.000 0.499 40 G N 0.751 109.532 108.800 -0.032 0.000 2.368 40 G HA2 0.090 4.050 3.960 0.000 0.000 0.269 40 G HA3 0.090 4.050 3.960 0.000 0.000 0.269 40 G C -2.557 172.352 174.900 0.015 0.000 1.291 40 G CA -0.482 44.626 45.100 0.013 0.000 0.903 40 G HN 0.368 nan 8.290 nan 0.000 0.483 41 P HA 0.107 nan 4.420 nan 0.000 0.219 41 P C 1.098 178.243 177.300 -0.258 0.000 1.146 41 P CA 1.088 64.097 63.100 -0.152 0.000 0.808 41 P CB -0.047 31.501 31.700 -0.253 0.000 0.779 42 F N -1.269 118.656 119.950 -0.042 0.000 2.727 42 F HA 0.422 4.949 4.527 0.000 0.000 0.302 42 F C 1.634 177.407 175.800 -0.045 0.000 1.097 42 F CA 0.609 58.583 58.000 -0.044 0.000 1.330 42 F CB -0.250 38.714 39.000 -0.060 0.000 1.084 42 F HN -0.038 nan 8.300 nan 0.000 0.578 43 G N 0.288 109.133 108.800 0.075 0.000 2.498 43 G HA2 -0.057 3.903 3.960 0.000 0.000 0.651 43 G HA3 -0.057 3.903 3.960 0.000 0.000 0.651 43 G C -1.640 173.256 174.900 -0.006 0.000 1.284 43 G CA -1.296 43.823 45.100 0.031 0.000 0.950 43 G HN -0.111 nan 8.290 nan 0.000 0.511 44 L N 0.974 122.192 121.223 -0.010 0.000 2.350 44 L HA 0.866 5.206 4.340 0.000 0.000 0.275 44 L C 0.952 177.867 176.870 0.076 0.000 1.099 44 L CA 0.471 55.265 54.840 -0.076 0.000 0.808 44 L CB 0.762 42.794 42.059 -0.044 0.000 1.149 44 L HN 2.034 nan 8.230 nan 0.000 0.442 45 A N 1.947 124.814 122.820 0.078 0.000 2.608 45 A HA 0.874 5.194 4.320 0.000 0.000 0.292 45 A C -0.682 177.101 177.584 0.332 0.000 1.066 45 A CA 0.083 52.267 52.037 0.245 0.000 0.676 45 A CB 1.541 20.604 19.000 0.105 0.000 1.277 45 A HN 0.899 nan 8.150 nan 0.000 0.413 46 G N -0.664 108.388 108.800 0.420 0.000 2.677 46 G HA2 0.808 4.768 3.960 0.000 0.000 0.291 46 G HA3 0.808 4.768 3.960 0.000 0.000 0.291 46 G C -1.235 173.875 174.900 0.349 0.000 1.435 46 G CA 0.104 45.416 45.100 0.354 0.000 0.826 46 G HN 2.050 nan 8.290 nan 0.000 0.491 47 L N -1.575 119.766 121.223 0.197 0.000 2.568 47 L HA 0.935 5.275 4.340 0.000 0.000 0.257 47 L C -0.384 176.545 176.870 0.098 0.000 1.024 47 L CA -0.925 54.032 54.840 0.196 0.000 0.854 47 L CB 1.994 44.113 42.059 0.099 0.000 1.460 47 L HN 0.749 nan 8.230 nan 0.000 0.409 48 T N 0.127 114.745 114.554 0.107 0.000 2.856 48 T HA 0.525 4.875 4.350 0.000 0.000 0.292 48 T C -0.576 174.105 174.700 -0.032 0.000 0.980 48 T CA -0.254 61.860 62.100 0.024 0.000 1.091 48 T CB 0.745 69.646 68.868 0.055 0.000 0.936 48 T HN 0.845 nan 8.240 nan 0.000 0.503 49 C N 4.465 123.719 119.300 -0.078 0.000 2.535 49 C HA 0.718 5.178 4.460 0.000 0.000 0.319 49 C C 1.180 176.100 174.990 -0.117 0.000 1.171 49 C CA 0.021 58.986 59.018 -0.088 0.000 1.394 49 C CB 0.739 28.420 27.740 -0.099 0.000 1.990 49 C HN 1.063 nan 8.230 nan 0.000 0.466 50 S N 3.108 118.754 115.700 -0.089 0.000 2.540 50 S HA 0.314 4.784 4.470 0.000 0.000 0.222 50 S C 0.608 175.178 174.600 -0.049 0.000 1.008 50 S CA 0.495 58.651 58.200 -0.073 0.000 0.939 50 S CB 0.257 63.430 63.200 -0.045 0.000 0.865 50 S HN 1.417 nan 8.310 nan 0.000 0.499 51 A N 1.907 124.699 122.820 -0.046 0.000 3.015 51 A HA 0.686 5.006 4.320 0.000 0.000 0.293 51 A C -0.406 177.150 177.584 -0.046 0.000 1.572 51 A CA -0.428 51.591 52.037 -0.029 0.000 1.274 51 A CB -0.298 18.692 19.000 -0.017 0.000 1.156 51 A HN 0.326 nan 8.150 nan 0.000 0.562 52 V N 1.215 121.107 119.914 -0.037 0.000 2.888 52 V HA 0.609 4.729 4.120 0.000 0.000 0.309 52 V C -0.151 175.983 176.094 0.067 0.000 1.114 52 V CA -0.411 61.867 62.300 -0.037 0.000 0.940 52 V CB 1.715 33.446 31.823 -0.154 0.000 1.021 52 V HN 1.232 nan 8.190 nan 0.000 0.426 53 C N 1.335 120.696 119.300 0.102 0.000 3.321 53 C HA 0.878 5.338 4.460 0.000 0.000 0.329 53 C C 0.018 175.133 174.990 0.208 0.000 1.394 53 C CA -0.606 58.520 59.018 0.180 0.000 1.291 53 C CB 1.271 29.082 27.740 0.118 0.000 1.606 53 C HN 1.007 nan 8.230 nan 0.000 0.463 54 S N 0.586 116.420 115.700 0.222 0.000 2.584 54 S HA 0.640 5.110 4.470 0.000 0.000 0.273 54 S C 0.249 174.938 174.600 0.147 0.000 1.311 54 S CA -0.280 58.044 58.200 0.206 0.000 1.034 54 S CB 1.366 64.678 63.200 0.186 0.000 0.939 54 S HN 1.034 nan 8.310 nan 0.000 0.513 55 V N 0.133 120.132 119.914 0.143 0.000 2.840 55 V HA 0.228 4.348 4.120 0.000 0.000 0.234 55 V C 0.768 176.924 176.094 0.104 0.000 1.159 55 V CA 0.708 63.093 62.300 0.142 0.000 1.194 55 V CB -0.127 31.823 31.823 0.211 0.000 0.971 55 V HN 1.188 nan 8.190 nan 0.000 0.494 56 C N -0.519 118.833 119.300 0.086 0.000 3.332 56 C HA 0.645 5.105 4.460 0.000 0.000 0.329 56 C C 0.258 175.269 174.990 0.034 0.000 1.434 56 C CA -0.005 59.045 59.018 0.053 0.000 1.314 56 C CB 1.230 28.995 27.740 0.042 0.000 1.664 56 C HN 0.574 nan 8.230 nan 0.000 0.457 57 D N -0.684 119.727 120.400 0.018 0.000 2.369 57 D HA 0.142 4.782 4.640 0.000 0.000 0.211 57 D C 0.539 176.833 176.300 -0.010 0.000 1.077 57 D CA 0.194 54.194 54.000 -0.000 0.000 0.842 57 D CB 0.143 40.944 40.800 0.001 0.000 0.947 57 D HN 0.734 nan 8.370 nan 0.000 0.509 58 R N 1.178 121.676 120.500 -0.003 0.000 2.631 58 R HA 0.342 4.682 4.340 0.000 0.000 0.289 58 R C -2.891 173.405 176.300 -0.006 0.000 1.303 58 R CA -1.278 54.816 56.100 -0.008 0.000 0.989 58 R CB 1.226 31.522 30.300 -0.008 0.000 1.208 58 R HN -0.061 nan 8.270 nan 0.000 0.461 59 P HA 0.278 nan 4.420 nan 0.000 0.274 59 P C -2.729 174.561 177.300 -0.016 0.000 1.237 59 P CA -1.682 61.409 63.100 -0.015 0.000 0.793 59 P CB 0.228 31.920 31.700 -0.014 0.000 0.977 60 P HA 0.037 nan 4.420 nan 0.000 0.259 60 P C -0.690 176.577 177.300 -0.056 0.000 1.211 60 P CA 0.613 63.670 63.100 -0.071 0.000 0.810 60 P CB -0.178 31.435 31.700 -0.145 0.000 0.815 61 T N 2.828 117.385 114.554 0.005 0.000 2.886 61 T HA 0.486 4.836 4.350 0.000 0.000 0.292 61 T C 0.103 174.873 174.700 0.117 0.000 1.012 61 T CA -0.564 61.579 62.100 0.071 0.000 0.982 61 T CB 1.675 70.617 68.868 0.124 0.000 1.018 61 T HN 0.252 nan 8.240 nan 0.000 0.451 62 V N 1.253 121.252 119.914 0.142 0.000 3.019 62 V HA 0.980 5.100 4.120 0.000 0.000 0.317 62 V C -0.994 175.148 176.094 0.080 0.000 1.094 62 V CA -1.259 61.148 62.300 0.177 0.000 1.000 62 V CB 1.387 33.391 31.823 0.301 0.000 1.060 62 V HN 0.818 nan 8.190 nan 0.000 0.443 63 L N 1.670 122.883 121.223 -0.017 0.000 2.333 63 L HA 1.015 5.355 4.340 0.000 0.000 0.263 63 L C -0.891 175.884 176.870 -0.160 0.000 1.014 63 L CA -1.019 53.675 54.840 -0.244 0.000 0.820 63 L CB 1.657 43.361 42.059 -0.592 0.000 1.352 63 L HN 0.966 nan 8.230 nan 0.000 0.421 64 L N -0.983 120.122 121.223 -0.197 0.000 2.472 64 L HA 0.848 5.188 4.340 0.000 0.000 0.260 64 L C -1.265 175.540 176.870 -0.107 0.000 0.963 64 L CA -0.542 54.223 54.840 -0.126 0.000 0.829 64 L CB 1.934 43.929 42.059 -0.106 0.000 1.348 64 L HN 0.727 nan 8.230 nan 0.000 0.408 65 C N 3.574 122.850 119.300 -0.041 0.000 2.293 65 C HA 0.833 5.293 4.460 0.000 0.000 0.323 65 C C 0.034 175.131 174.990 0.178 0.000 1.240 65 C CA -0.572 58.478 59.018 0.053 0.000 1.497 65 C CB -0.002 27.757 27.740 0.032 0.000 2.171 65 C HN 0.831 nan 8.230 nan 0.000 0.465 66 I N 1.888 122.533 120.570 0.125 0.000 2.545 66 I HA 0.510 4.680 4.170 0.000 0.000 0.292 66 I C -0.406 175.520 176.117 -0.318 0.000 1.040 66 I CA -0.239 61.056 61.300 -0.008 0.000 1.068 66 I CB 1.117 39.087 38.000 -0.049 0.000 1.251 66 I HN 0.486 nan 8.210 nan 0.000 0.424 67 N N 5.241 123.555 118.700 -0.643 0.000 2.447 67 N HA 0.097 4.837 4.740 0.000 0.000 0.263 67 N C 0.723 176.026 175.510 -0.344 0.000 1.226 67 N CA 0.396 52.940 53.050 -0.843 0.000 0.906 67 N CB 1.006 39.160 38.487 -0.554 0.000 1.060 67 N HN 0.740 nan 8.380 nan 0.000 0.468 68 R N 2.471 122.819 120.500 -0.252 0.000 2.241 68 R HA -0.109 4.231 4.340 0.000 0.000 0.224 68 R C 0.899 177.140 176.300 -0.098 0.000 1.101 68 R CA 1.022 57.042 56.100 -0.133 0.000 0.995 68 R CB 0.198 30.448 30.300 -0.084 0.000 0.870 68 R HN 0.426 nan 8.270 nan 0.000 0.463 69 K N 0.463 120.804 120.400 -0.098 0.000 2.288 69 K HA 0.006 4.326 4.320 0.000 0.000 0.201 69 K C 0.821 177.405 176.600 -0.027 0.000 1.048 69 K CA 0.345 56.604 56.287 -0.048 0.000 0.956 69 K CB -0.136 32.343 32.500 -0.036 0.000 0.746 69 K HN -0.049 nan 8.250 nan 0.000 0.461 70 S N 0.003 115.671 115.700 -0.052 0.000 2.558 70 S HA -0.121 4.349 4.470 0.000 0.000 0.293 70 S C 1.055 175.669 174.600 0.023 0.000 1.292 70 S CA -0.360 57.835 58.200 -0.008 0.000 1.063 70 S CB 0.084 63.263 63.200 -0.035 0.000 0.831 70 S HN 0.357 nan 8.310 nan 0.000 0.499 71 Y N 4.666 124.950 120.300 -0.027 0.000 2.256 71 Y HA -0.079 4.472 4.550 0.000 0.000 0.288 71 Y C 2.196 178.089 175.900 -0.012 0.000 1.155 71 Y CA 2.001 60.091 58.100 -0.017 0.000 1.203 71 Y CB -0.733 37.720 38.460 -0.012 0.000 0.980 71 Y HN 0.825 nan 8.280 nan 0.000 0.530 72 A N -0.115 122.694 122.820 -0.019 0.000 2.119 72 A HA 0.106 4.426 4.320 0.000 0.000 0.216 72 A C 2.358 179.859 177.584 -0.138 0.000 1.152 72 A CA 1.063 53.053 52.037 -0.077 0.000 0.708 72 A CB -1.163 17.865 19.000 0.047 0.000 0.805 72 A HN 0.549 nan 8.150 nan 0.000 0.460 73 A N -0.044 122.697 122.820 -0.131 0.000 1.858 73 A HA 0.083 4.403 4.320 0.000 0.000 0.216 73 A C 2.387 179.875 177.584 -0.161 0.000 1.190 73 A CA 1.937 53.897 52.037 -0.128 0.000 0.617 73 A CB -1.369 17.561 19.000 -0.117 0.000 0.827 73 A HN 0.678 nan 8.150 nan 0.000 0.443 74 G N -0.179 108.500 108.800 -0.202 0.000 2.402 74 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 74 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 74 G C 1.523 176.264 174.900 -0.266 0.000 1.162 74 G CA 1.113 46.079 45.100 -0.223 0.000 0.777 74 G HN 0.484 nan 8.290 nan 0.000 0.539 75 I N 0.456 120.865 120.570 -0.267 0.000 2.252 75 I HA -0.102 4.068 4.170 0.000 0.000 0.245 75 I C 2.633 178.651 176.117 -0.165 0.000 1.102 75 I CA 0.668 61.846 61.300 -0.203 0.000 1.385 75 I CB -0.210 37.682 38.000 -0.181 0.000 1.064 75 I HN 0.130 nan 8.210 nan 0.000 0.414 76 I N 0.869 121.353 120.570 -0.143 0.000 2.127 76 I HA -0.319 3.851 4.170 0.000 0.000 0.241 76 I C 2.493 178.536 176.117 -0.124 0.000 1.075 76 I CA 1.678 62.913 61.300 -0.109 0.000 1.334 76 I CB -0.385 37.563 38.000 -0.087 0.000 1.040 76 I HN 0.168 nan 8.210 nan 0.000 0.405 77 K N 0.227 120.536 120.400 -0.151 0.000 2.097 77 K HA -0.072 4.248 4.320 0.000 0.000 0.205 77 K C 2.232 178.700 176.600 -0.220 0.000 1.050 77 K CA 1.472 57.670 56.287 -0.148 0.000 0.938 77 K CB -0.170 32.249 32.500 -0.133 0.000 0.718 77 K HN 0.191 nan 8.250 nan 0.000 0.442 78 S N 1.349 116.821 115.700 -0.380 0.000 2.406 78 S HA -0.046 4.424 4.470 0.000 0.000 0.228 78 S C 1.534 175.905 174.600 -0.381 0.000 1.020 78 S CA 0.906 58.697 58.200 -0.682 0.000 0.965 78 S CB -0.154 62.067 63.200 -1.633 0.000 0.798 78 S HN 0.288 nan 8.310 nan 0.000 0.488 79 N N 0.780 119.389 118.700 -0.153 0.000 2.270 79 N HA 0.016 4.756 4.740 0.000 0.000 0.181 79 N C 1.545 177.062 175.510 0.012 0.000 1.016 79 N CA 1.051 54.127 53.050 0.044 0.000 0.870 79 N CB -0.381 38.123 38.487 0.028 0.000 0.979 79 N HN 0.519 nan 8.380 nan 0.000 0.431 80 G N -0.146 108.634 108.800 -0.034 0.000 2.184 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 80 G C 0.113 175.018 174.900 0.009 0.000 0.975 80 G CA 0.867 45.960 45.100 -0.011 0.000 0.642 80 G HN 0.518 nan 8.290 nan 0.000 0.536 81 V N -2.066 117.851 119.914 0.005 0.000 3.007 81 V HA 0.982 5.102 4.120 0.000 0.000 0.311 81 V C -0.409 175.685 176.094 -0.000 0.000 1.120 81 V CA -0.606 61.708 62.300 0.023 0.000 0.980 81 V CB 1.976 33.824 31.823 0.042 0.000 1.033 81 V HN 1.717 nan 8.190 nan 0.000 0.429 82 L N 0.528 121.769 121.223 0.030 0.000 2.710 82 L HA 0.968 5.308 4.340 0.000 0.000 0.260 82 L C -0.435 176.474 176.870 0.064 0.000 0.993 82 L CA -0.382 54.453 54.840 -0.008 0.000 0.877 82 L CB 1.389 43.441 42.059 -0.011 0.000 1.461 82 L HN 1.114 nan 8.230 nan 0.000 0.413 83 S N -0.028 115.664 115.700 -0.014 0.000 2.578 83 S HA 0.933 5.403 4.470 0.000 0.000 0.301 83 S C -0.600 174.062 174.600 0.103 0.000 1.091 83 S CA -0.749 57.553 58.200 0.169 0.000 1.032 83 S CB 1.936 65.163 63.200 0.045 0.000 1.064 83 S HN 0.756 nan 8.310 nan 0.000 0.508 84 V N 3.024 123.033 119.914 0.159 0.000 2.384 84 V HA 0.444 4.564 4.120 0.000 0.000 0.287 84 V C -0.603 175.467 176.094 -0.039 0.000 1.020 84 V CA -0.770 61.489 62.300 -0.067 0.000 0.850 84 V CB 0.997 32.677 31.823 -0.238 0.000 0.987 84 V HN 0.924 nan 8.190 nan 0.000 0.436 85 N N 4.784 123.417 118.700 -0.112 0.000 2.564 85 N HA 0.243 4.983 4.740 0.000 0.000 0.248 85 N C -0.836 174.634 175.510 -0.067 0.000 0.986 85 N CA -0.429 52.614 53.050 -0.012 0.000 0.921 85 N CB 1.480 39.960 38.487 -0.013 0.000 1.136 85 N HN 0.646 nan 8.380 nan 0.000 0.509 86 W N 3.525 124.767 121.300 -0.097 0.000 2.446 86 W HA 0.217 4.877 4.660 0.000 0.000 0.316 86 W C 0.484 176.961 176.519 -0.070 0.000 1.376 86 W CA -0.252 57.047 57.345 -0.076 0.000 1.300 86 W CB 0.589 29.990 29.460 -0.099 0.000 1.351 86 W HN 0.246 nan 8.180 nan 0.000 0.530 87 L N 3.515 124.798 121.223 0.101 0.000 2.436 87 L HA 0.371 4.712 4.340 0.000 0.000 0.265 87 L C 0.850 177.755 176.870 0.059 0.000 1.168 87 L CA -0.478 54.386 54.840 0.041 0.000 0.815 87 L CB 0.351 42.415 42.059 0.008 0.000 1.109 87 L HN 0.363 nan 8.230 nan 0.000 0.462 88 A N 1.741 124.572 122.820 0.019 0.000 2.257 88 A HA 0.589 4.910 4.320 0.000 0.000 0.289 88 A C 1.062 178.651 177.584 0.008 0.000 1.095 88 A CA 0.211 52.258 52.037 0.016 0.000 0.836 88 A CB 0.833 19.831 19.000 -0.003 0.000 1.111 88 A HN 0.903 nan 8.150 nan 0.000 0.497 89 A N 0.429 123.257 122.820 0.014 0.000 1.986 89 A HA 0.023 4.343 4.320 0.000 0.000 0.220 89 A C 1.933 179.508 177.584 -0.015 0.000 1.171 89 A CA 2.175 54.220 52.037 0.012 0.000 0.640 89 A CB -1.083 17.928 19.000 0.019 0.000 0.811 89 A HN 1.534 nan 8.150 nan 0.000 0.451 90 G N -1.582 107.206 108.800 -0.020 0.000 2.956 90 G HA2 0.118 4.078 3.960 0.000 0.000 0.207 90 G HA3 0.118 4.078 3.960 0.000 0.000 0.207 90 G C 0.956 175.826 174.900 -0.050 0.000 1.162 90 G CA 0.368 45.449 45.100 -0.031 0.000 0.796 90 G HN 0.648 nan 8.290 nan 0.000 0.527 91 Q N -0.336 119.424 119.800 -0.066 0.000 2.165 91 Q HA 0.404 4.744 4.340 0.000 0.000 0.245 91 Q C 2.046 177.968 176.000 -0.130 0.000 0.841 91 Q CA -0.091 55.668 55.803 -0.073 0.000 1.078 91 Q CB 1.071 29.776 28.738 -0.054 0.000 1.169 91 Q HN 0.332 nan 8.270 nan 0.000 0.475 92 A N 0.470 123.154 122.820 -0.227 0.000 1.978 92 A HA -0.145 4.175 4.320 0.000 0.000 0.220 92 A C 2.074 179.484 177.584 -0.291 0.000 1.170 92 A CA 1.434 53.180 52.037 -0.485 0.000 0.636 92 A CB -0.490 18.136 19.000 -0.623 0.000 0.810 92 A HN 0.341 nan 8.150 nan 0.000 0.448 93 V N 0.320 120.153 119.914 -0.134 0.000 2.490 93 V HA -0.215 3.905 4.120 0.000 0.000 0.250 93 V C 2.164 178.264 176.094 0.010 0.000 1.061 93 V CA 2.089 64.360 62.300 -0.050 0.000 1.064 93 V CB -0.439 31.370 31.823 -0.023 0.000 0.670 93 V HN 0.588 nan 8.190 nan 0.000 0.461 94 I N -0.072 120.522 120.570 0.039 0.000 2.202 94 I HA -0.192 3.978 4.170 0.000 0.000 0.242 94 I C 2.749 179.001 176.117 0.224 0.000 1.091 94 I CA 1.839 63.245 61.300 0.178 0.000 1.368 94 I CB -0.858 37.240 38.000 0.164 0.000 1.058 94 I HN 0.405 nan 8.210 nan 0.000 0.410 95 S N 0.378 116.129 115.700 0.085 0.000 2.374 95 S HA -0.242 4.228 4.470 0.000 0.000 0.227 95 S C 2.092 176.784 174.600 0.152 0.000 1.037 95 S CA 1.540 59.807 58.200 0.112 0.000 1.024 95 S CB -0.149 63.083 63.200 0.053 0.000 0.861 95 S HN 0.381 nan 8.310 nan 0.000 0.456 96 Q N 0.220 120.078 119.800 0.096 0.000 2.079 96 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 96 Q C 2.422 178.451 176.000 0.048 0.000 0.974 96 Q CA 1.856 57.721 55.803 0.103 0.000 0.840 96 Q CB -1.220 27.564 28.738 0.076 0.000 0.898 96 Q HN 0.616 nan 8.270 nan 0.000 0.430 97 T N 0.822 115.387 114.554 0.018 0.000 2.684 97 T HA -0.117 4.234 4.350 0.000 0.000 0.267 97 T C 1.495 176.060 174.700 -0.226 0.000 1.036 97 T CA 1.194 63.218 62.100 -0.127 0.000 1.148 97 T CB -0.354 68.406 68.868 -0.180 0.000 0.863 97 T HN 0.164 nan 8.240 nan 0.000 0.436 98 F N 1.088 121.013 119.950 -0.041 0.000 2.661 98 F HA 0.303 4.830 4.527 0.000 0.000 0.298 98 F C 2.281 178.063 175.800 -0.030 0.000 1.137 98 F CA 0.106 58.075 58.000 -0.052 0.000 1.454 98 F CB -0.218 38.761 39.000 -0.036 0.000 1.103 98 F HN 0.124 nan 8.300 nan 0.000 0.577 99 A N -0.451 122.433 122.820 0.106 0.000 2.251 99 A HA 0.457 4.777 4.320 0.000 0.000 0.209 99 A C 1.952 179.545 177.584 0.014 0.000 1.187 99 A CA 0.764 52.833 52.037 0.054 0.000 0.823 99 A CB -0.908 18.120 19.000 0.047 0.000 0.846 99 A HN 0.524 nan 8.150 nan 0.000 0.486 100 G N -1.559 107.226 108.800 -0.024 0.000 2.157 100 G HA2 -0.191 3.769 3.960 0.000 0.000 0.239 100 G HA3 -0.191 3.769 3.960 0.000 0.000 0.239 100 G C 0.160 175.032 174.900 -0.047 0.000 0.982 100 G CA 0.003 45.072 45.100 -0.051 0.000 0.650 100 G HN 0.728 nan 8.290 nan 0.000 0.527 101 V N 0.731 120.628 119.914 -0.028 0.000 2.521 101 V HA 0.485 4.605 4.120 0.000 0.000 0.286 101 V C 1.838 177.906 176.094 -0.044 0.000 1.034 101 V CA 1.558 63.848 62.300 -0.017 0.000 1.045 101 V CB 0.711 32.543 31.823 0.014 0.000 0.974 101 V HN 1.942 nan 8.190 nan 0.000 0.480 102 G N 3.918 112.694 108.800 -0.041 0.000 2.176 102 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 102 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 102 G C 0.430 175.287 174.900 -0.071 0.000 0.979 102 G CA 0.149 45.218 45.100 -0.053 0.000 0.641 102 G HN 1.370 nan 8.290 nan 0.000 0.530 103 S N -1.428 114.226 115.700 -0.077 0.000 3.378 103 S HA -0.193 4.277 4.470 0.000 0.000 0.365 103 S C 0.737 175.266 174.600 -0.119 0.000 0.951 103 S CA 0.706 58.850 58.200 -0.094 0.000 1.274 103 S CB -1.365 61.789 63.200 -0.077 0.000 0.915 103 S HN 1.577 nan 8.310 nan 0.000 0.513 104 V N 2.279 122.100 119.914 -0.155 0.000 2.572 104 V HA 0.166 4.286 4.120 0.000 0.000 0.291 104 V C -1.373 174.605 176.094 -0.194 0.000 1.039 104 V CA -1.450 60.743 62.300 -0.180 0.000 1.055 104 V CB 0.119 31.802 31.823 -0.234 0.000 0.969 104 V HN 0.244 nan 8.190 nan 0.000 0.482 105 P HA 0.096 nan 4.420 nan 0.000 0.267 105 P C 0.964 178.177 177.300 -0.145 0.000 1.200 105 P CA -0.225 62.793 63.100 -0.137 0.000 0.772 105 P CB 0.409 32.051 31.700 -0.097 0.000 0.855 106 M N 1.669 121.216 119.600 -0.088 0.000 2.082 106 M HA -0.195 4.285 4.480 0.000 0.000 0.258 106 M C 1.661 177.985 176.300 0.039 0.000 1.071 106 M CA 2.157 57.449 55.300 -0.013 0.000 1.103 106 M CB -1.607 31.085 32.600 0.153 0.000 1.307 106 M HN 0.503 nan 8.290 nan 0.000 0.409 107 E N -0.279 119.966 120.200 0.075 0.000 2.130 107 E HA -0.235 4.115 4.350 0.000 0.000 0.196 107 E C 1.909 178.544 176.600 0.059 0.000 0.998 107 E CA 1.394 57.863 56.400 0.114 0.000 0.806 107 E CB -0.194 29.543 29.700 0.061 0.000 0.738 107 E HN 0.529 nan 8.360 nan 0.000 0.459 108 E N 0.339 120.519 120.200 -0.034 0.000 2.268 108 E HA -0.102 4.248 4.350 0.000 0.000 0.195 108 E C 1.829 178.333 176.600 -0.160 0.000 0.995 108 E CA 0.505 56.863 56.400 -0.070 0.000 0.836 108 E CB 0.093 29.745 29.700 -0.080 0.000 0.763 108 E HN 0.141 nan 8.360 nan 0.000 0.491 109 R N -0.655 119.642 120.500 -0.338 0.000 2.152 109 R HA -0.090 4.250 4.340 0.000 0.000 0.232 109 R C 0.868 176.792 176.300 -0.628 0.000 1.117 109 R CA 0.915 56.617 56.100 -0.662 0.000 0.981 109 R CB -0.093 29.447 30.300 -1.268 0.000 0.870 109 R HN 0.212 nan 8.270 nan 0.000 0.451 110 F N -0.525 119.315 119.950 -0.183 0.000 2.664 110 F HA 0.306 4.833 4.527 0.000 0.000 0.303 110 F C 1.907 177.726 175.800 0.032 0.000 1.092 110 F CA -0.212 57.650 58.000 -0.231 0.000 1.305 110 F CB 0.078 38.888 39.000 -0.317 0.000 1.054 110 F HN -0.043 nan 8.300 nan 0.000 0.565 111 A N -0.466 122.438 122.820 0.140 0.000 1.969 111 A HA -0.180 4.140 4.320 0.000 0.000 0.218 111 A C 0.839 178.529 177.584 0.177 0.000 1.169 111 A CA 0.836 52.953 52.037 0.134 0.000 0.635 111 A CB -0.762 18.279 19.000 0.069 0.000 0.810 111 A HN 0.340 nan 8.150 nan 0.000 0.445 112 D N -1.119 119.420 120.400 0.231 0.000 2.455 112 D HA 0.202 4.842 4.640 0.000 0.000 0.241 112 D C 0.795 177.251 176.300 0.260 0.000 1.138 112 D CA 0.123 54.259 54.000 0.227 0.000 0.877 112 D CB 0.723 41.670 40.800 0.244 0.000 1.187 112 D HN -0.046 nan 8.370 nan 0.000 0.451 113 K N 2.077 122.575 120.400 0.163 0.000 2.504 113 K HA 0.111 4.431 4.320 0.000 0.000 0.195 113 K C 1.869 178.543 176.600 0.123 0.000 1.036 113 K CA 0.544 56.918 56.287 0.145 0.000 0.984 113 K CB -0.101 32.455 32.500 0.093 0.000 0.788 113 K HN 0.556 nan 8.250 nan 0.000 0.488 114 G N -0.571 108.276 108.800 0.079 0.000 2.498 114 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 114 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 114 G C -0.287 174.557 174.900 -0.092 0.000 1.119 114 G CA -0.099 44.968 45.100 -0.053 0.000 0.766 114 G HN 0.246 nan 8.290 nan 0.000 0.552 115 W N 1.275 122.651 121.300 0.126 0.000 2.342 115 W HA 0.566 5.226 4.660 0.000 0.000 0.310 115 W C 0.364 176.962 176.519 0.131 0.000 1.128 115 W CA -0.810 56.633 57.345 0.162 0.000 1.322 115 W CB 0.748 30.372 29.460 0.273 0.000 1.251 115 W HN 0.017 nan 8.180 nan 0.000 0.439 116 Q N 1.252 121.265 119.800 0.354 0.000 2.496 116 Q HA 0.452 4.792 4.340 0.000 0.000 0.286 116 Q C -0.485 175.699 176.000 0.307 0.000 1.103 116 Q CA -1.177 54.784 55.803 0.263 0.000 0.813 116 Q CB 2.323 31.169 28.738 0.181 0.000 1.444 116 Q HN 0.174 nan 8.270 nan 0.000 0.443 117 T N -0.101 114.598 114.554 0.242 0.000 2.909 117 T HA 0.469 4.819 4.350 0.000 0.000 0.289 117 T C 0.528 175.398 174.700 0.282 0.000 1.005 117 T CA -0.073 62.209 62.100 0.303 0.000 1.084 117 T CB 0.295 69.263 68.868 0.167 0.000 0.975 117 T HN 0.491 nan 8.240 nan 0.000 0.509 118 I N 2.177 122.913 120.570 0.276 0.000 3.818 118 I HA 0.345 4.515 4.170 0.000 0.000 0.242 118 I C 2.018 178.131 176.117 -0.008 0.000 1.111 118 I CA -0.015 61.271 61.300 -0.024 0.000 1.576 118 I CB -0.266 37.519 38.000 -0.359 0.000 1.572 118 I HN 0.674 nan 8.210 nan 0.000 0.450 119 A N 0.170 122.975 122.820 -0.025 0.000 2.009 119 A HA 0.063 4.383 4.320 0.000 0.000 0.197 119 A C 1.980 179.619 177.584 0.092 0.000 1.471 119 A CA 0.884 52.934 52.037 0.021 0.000 0.973 119 A CB -0.592 18.390 19.000 -0.030 0.000 1.020 119 A HN 0.393 nan 8.150 nan 0.000 0.476 120 T N -4.415 110.247 114.554 0.182 0.000 3.067 120 T HA 0.398 4.749 4.350 0.000 0.000 0.257 120 T C 1.559 176.333 174.700 0.124 0.000 1.105 120 T CA 1.338 63.530 62.100 0.153 0.000 1.104 120 T CB 0.388 69.367 68.868 0.184 0.000 0.925 120 T HN 1.711 nan 8.240 nan 0.000 0.498 121 G N 1.335 110.230 108.800 0.157 0.000 2.234 121 G HA2 -0.050 3.910 3.960 0.000 0.000 0.235 121 G HA3 -0.050 3.910 3.960 0.000 0.000 0.235 121 G C 0.398 175.287 174.900 -0.019 0.000 0.997 121 G CA -0.111 45.031 45.100 0.071 0.000 0.623 121 G HN 1.170 nan 8.290 nan 0.000 0.514 122 A N 1.397 124.180 122.820 -0.063 0.000 2.445 122 A HA 0.646 4.966 4.320 0.000 0.000 0.242 122 A C -1.906 175.300 177.584 -0.631 0.000 1.075 122 A CA -0.539 51.283 52.037 -0.358 0.000 0.777 122 A CB 0.170 18.943 19.000 -0.379 0.000 1.013 122 A HN 0.188 nan 8.150 nan 0.000 0.493 123 P HA 0.278 nan 4.420 nan 0.000 0.271 123 P C -1.282 175.888 177.300 -0.216 0.000 1.220 123 P CA 0.589 63.501 63.100 -0.313 0.000 0.768 123 P CB 0.121 31.482 31.700 -0.565 0.000 0.848 124 Y N 1.456 122.016 120.300 0.434 0.000 2.364 124 Y HA 0.490 5.040 4.550 0.000 0.000 0.340 124 Y C 0.958 176.923 175.900 0.109 0.000 0.975 124 Y CA -1.003 57.277 58.100 0.301 0.000 1.089 124 Y CB 1.568 40.110 38.460 0.137 0.000 1.192 124 Y HN 0.161 nan 8.280 nan 0.000 0.454 125 R N 3.168 123.535 120.500 -0.222 0.000 2.272 125 R HA 0.205 4.545 4.340 0.000 0.000 0.334 125 R C 0.448 176.575 176.300 -0.289 0.000 1.117 125 R CA -0.052 55.590 56.100 -0.764 0.000 0.966 125 R CB 0.120 29.730 30.300 -1.150 0.000 1.049 125 R HN 0.706 nan 8.270 nan 0.000 0.477 126 M N 1.965 121.453 119.600 -0.186 0.000 2.358 126 M HA -0.086 4.394 4.480 0.000 0.000 0.264 126 M C 0.437 176.685 176.300 -0.087 0.000 1.064 126 M CA 1.226 56.480 55.300 -0.078 0.000 1.093 126 M CB -0.561 32.023 32.600 -0.026 0.000 1.401 126 M HN 0.558 nan 8.290 nan 0.000 0.440 127 D N -0.445 119.874 120.400 -0.136 0.000 2.363 127 D HA 0.290 4.930 4.640 0.000 0.000 0.214 127 D C 0.428 176.670 176.300 -0.097 0.000 1.093 127 D CA -0.127 53.815 54.000 -0.096 0.000 0.837 127 D CB -0.375 40.369 40.800 -0.093 0.000 0.948 127 D HN 0.089 nan 8.370 nan 0.000 0.507 128 A N 0.459 123.203 122.820 -0.126 0.000 2.466 128 A HA 0.514 4.834 4.320 0.000 0.000 0.238 128 A C 1.795 179.367 177.584 -0.020 0.000 1.074 128 A CA 0.216 52.204 52.037 -0.081 0.000 0.774 128 A CB 0.381 19.328 19.000 -0.088 0.000 1.015 128 A HN 0.251 nan 8.150 nan 0.000 0.498 129 A N 1.430 124.259 122.820 0.015 0.000 1.908 129 A HA 0.235 4.555 4.320 0.000 0.000 0.218 129 A C 0.810 178.401 177.584 0.013 0.000 1.181 129 A CA 2.104 54.153 52.037 0.020 0.000 0.627 129 A CB -0.434 18.585 19.000 0.031 0.000 0.818 129 A HN 1.216 nan 8.150 nan 0.000 0.445 130 V N -1.287 118.639 119.914 0.020 0.000 2.851 130 V HA 0.561 4.681 4.120 0.000 0.000 0.307 130 V C -0.745 175.349 176.094 -0.000 0.000 1.129 130 V CA -0.346 61.891 62.300 -0.105 0.000 0.932 130 V CB 1.846 33.420 31.823 -0.415 0.000 1.024 130 V HN 0.267 nan 8.190 nan 0.000 0.426 131 S N 3.746 119.378 115.700 -0.113 0.000 2.594 131 S HA 0.830 5.300 4.470 0.000 0.000 0.296 131 S C -1.653 173.007 174.600 0.100 0.000 1.124 131 S CA -0.310 57.922 58.200 0.053 0.000 1.011 131 S CB 0.714 63.975 63.200 0.101 0.000 1.016 131 S HN 0.394 nan 8.310 nan 0.000 0.485 132 F N 3.160 123.265 119.950 0.258 0.000 2.449 132 F HA 0.401 4.928 4.527 0.000 0.000 0.342 132 F C 0.299 176.237 175.800 0.230 0.000 1.127 132 F CA -1.658 56.447 58.000 0.175 0.000 0.975 132 F CB 1.580 40.738 39.000 0.263 0.000 1.146 132 F HN 0.539 nan 8.300 nan 0.000 0.444 133 D N 3.324 123.868 120.400 0.240 0.000 2.277 133 D HA 0.407 5.047 4.640 0.000 0.000 0.249 133 D C -1.087 175.339 176.300 0.211 0.000 1.134 133 D CA 0.225 54.365 54.000 0.233 0.000 0.863 133 D CB 0.988 41.419 40.800 -0.614 0.000 1.143 133 D HN 0.463 nan 8.370 nan 0.000 0.458 134 C N 2.121 121.581 119.300 0.267 0.000 2.898 134 C HA 0.655 5.115 4.460 0.000 0.000 0.304 134 C C -0.009 175.048 174.990 0.112 0.000 1.237 134 C CA -0.884 58.222 59.018 0.146 0.000 1.529 134 C CB 1.477 29.306 27.740 0.147 0.000 2.021 134 C HN 0.703 nan 8.230 nan 0.000 0.474 135 T N -0.466 114.131 114.554 0.072 0.000 2.824 135 T HA 0.681 5.031 4.350 0.000 0.000 0.280 135 T C -0.405 174.327 174.700 0.054 0.000 0.995 135 T CA -0.402 61.733 62.100 0.057 0.000 1.009 135 T CB 0.583 69.477 68.868 0.042 0.000 0.955 135 T HN 0.520 nan 8.240 nan 0.000 0.452 136 I N 2.684 123.282 120.570 0.047 0.000 2.618 136 I HA 0.294 4.464 4.170 0.000 0.000 0.284 136 I C 1.274 177.425 176.117 0.056 0.000 1.146 136 I CA -0.204 61.128 61.300 0.053 0.000 1.425 136 I CB 0.959 38.978 38.000 0.032 0.000 1.383 136 I HN 0.976 nan 8.210 nan 0.000 0.562 137 A N 5.015 127.885 122.820 0.083 0.000 2.127 137 A HA 0.225 4.545 4.320 0.000 0.000 0.204 137 A C 0.515 178.133 177.584 0.057 0.000 1.243 137 A CA 0.365 52.440 52.037 0.062 0.000 0.887 137 A CB 0.215 19.252 19.000 0.061 0.000 0.933 137 A HN 0.708 nan 8.150 nan 0.000 0.479 138 N N -1.075 117.698 118.700 0.123 0.000 2.446 138 N HA 0.510 5.250 4.740 0.000 0.000 0.272 138 N C -2.012 173.645 175.510 0.245 0.000 1.127 138 N CA -0.288 52.832 53.050 0.116 0.000 0.896 138 N CB 1.226 39.685 38.487 -0.046 0.000 1.658 138 N HN 0.068 nan 8.380 nan 0.000 0.483 139 I N 2.029 122.698 120.570 0.165 0.000 2.478 139 I HA 0.401 4.571 4.170 0.000 0.000 0.287 139 I C -0.847 175.361 176.117 0.151 0.000 1.042 139 I CA -0.965 60.432 61.300 0.163 0.000 1.067 139 I CB 2.056 40.098 38.000 0.069 0.000 1.233 139 I HN 0.153 nan 8.210 nan 0.000 0.431 140 V N 4.816 124.853 119.914 0.206 0.000 2.378 140 V HA 0.307 4.427 4.120 0.000 0.000 0.288 140 V C -0.377 175.780 176.094 0.105 0.000 1.016 140 V CA -0.722 61.672 62.300 0.156 0.000 0.840 140 V CB 1.790 33.751 31.823 0.230 0.000 0.994 140 V HN 0.601 nan 8.190 nan 0.000 0.431 141 D N 3.840 124.280 120.400 0.067 0.000 2.295 141 D HA 0.437 5.077 4.640 0.000 0.000 0.248 141 D C -0.719 175.611 176.300 0.050 0.000 1.154 141 D CA 0.140 54.171 54.000 0.051 0.000 0.857 141 D CB 2.342 43.160 40.800 0.031 0.000 1.117 141 D HN 0.298 nan 8.370 nan 0.000 0.468 142 V N 2.063 122.011 119.914 0.057 0.000 2.525 142 V HA 0.493 4.613 4.120 0.000 0.000 0.299 142 V C 1.036 177.157 176.094 0.046 0.000 1.034 142 V CA -0.480 61.846 62.300 0.043 0.000 0.863 142 V CB 1.220 33.065 31.823 0.037 0.000 0.999 142 V HN 0.856 nan 8.190 nan 0.000 0.423 143 G N 4.900 113.715 108.800 0.026 0.000 2.672 143 G HA2 -0.352 3.608 3.960 0.000 0.000 0.324 143 G HA3 -0.352 3.608 3.960 0.000 0.000 0.324 143 G C 1.221 176.164 174.900 0.073 0.000 1.286 143 G CA 1.123 46.243 45.100 0.032 0.000 1.004 143 G HN 1.530 nan 8.290 nan 0.000 0.548 144 S N -0.241 115.541 115.700 0.136 0.000 2.522 144 S HA 0.227 4.697 4.470 0.000 0.000 0.227 144 S C 0.825 175.495 174.600 0.117 0.000 0.986 144 S CA 1.483 59.769 58.200 0.143 0.000 0.929 144 S CB 0.039 63.352 63.200 0.188 0.000 0.769 144 S HN 0.810 nan 8.310 nan 0.000 0.529 145 H N 1.061 120.128 119.070 -0.005 0.000 2.529 145 H HA 0.630 5.186 4.556 0.000 0.000 0.348 145 H C -0.607 174.714 175.328 -0.013 0.000 1.152 145 H CA -0.681 55.361 56.048 -0.010 0.000 1.202 145 H CB 1.529 31.287 29.762 -0.008 0.000 1.562 145 H HN 0.029 nan 8.280 nan 0.000 0.515 146 S N 1.697 117.431 115.700 0.057 0.000 2.452 146 S HA 0.242 4.712 4.470 0.000 0.000 0.284 146 S C -0.305 174.310 174.600 0.027 0.000 1.171 146 S CA -0.755 57.462 58.200 0.029 0.000 1.064 146 S CB 0.357 63.547 63.200 -0.016 0.000 0.967 146 S HN 0.299 nan 8.310 nan 0.000 0.484 147 V N 6.022 125.946 119.914 0.017 0.000 2.368 147 V HA 0.344 4.464 4.120 0.000 0.000 0.266 147 V C -0.056 175.963 176.094 -0.125 0.000 1.045 147 V CA -0.247 62.003 62.300 -0.083 0.000 0.899 147 V CB 0.220 31.996 31.823 -0.079 0.000 1.006 147 V HN 0.742 nan 8.190 nan 0.000 0.470 148 I N 5.717 126.165 120.570 -0.202 0.000 2.355 148 I HA 0.432 4.602 4.170 0.000 0.000 0.288 148 I C -0.651 175.342 176.117 -0.206 0.000 0.999 148 I CA -0.207 61.034 61.300 -0.099 0.000 1.163 148 I CB 1.288 39.257 38.000 -0.052 0.000 1.316 148 I HN 0.399 nan 8.210 nan 0.000 0.454 149 F N 5.297 125.259 119.950 0.020 0.000 2.410 149 F HA 0.673 5.200 4.527 0.000 0.000 0.349 149 F C 0.566 176.381 175.800 0.024 0.000 1.117 149 F CA -0.379 57.637 58.000 0.026 0.000 1.104 149 F CB 1.419 40.431 39.000 0.020 0.000 1.122 149 F HN 0.421 nan 8.300 nan 0.000 0.483 150 A N 3.125 126.046 122.820 0.168 0.000 2.414 150 A HA 0.662 4.982 4.320 0.000 0.000 0.306 150 A C -1.001 176.639 177.584 0.093 0.000 1.054 150 A CA -0.785 51.319 52.037 0.113 0.000 0.724 150 A CB 1.119 20.170 19.000 0.085 0.000 1.267 150 A HN 0.735 nan 8.150 nan 0.000 0.418 151 E N 0.939 121.175 120.200 0.059 0.000 2.156 151 E HA 0.440 4.790 4.350 0.000 0.000 0.279 151 E C -0.859 175.727 176.600 -0.023 0.000 0.965 151 E CA -0.700 55.709 56.400 0.016 0.000 0.789 151 E CB 1.973 31.681 29.700 0.014 0.000 1.098 151 E HN 0.419 nan 8.360 nan 0.000 0.397 152 V N 4.350 124.198 119.914 -0.111 0.000 2.479 152 V HA -0.032 4.088 4.120 0.000 0.000 0.281 152 V C 1.164 177.179 176.094 -0.132 0.000 1.031 152 V CA 0.162 62.345 62.300 -0.195 0.000 1.038 152 V CB 0.733 32.206 31.823 -0.584 0.000 0.981 152 V HN 0.680 nan 8.190 nan 0.000 0.478 153 V N 1.923 121.794 119.914 -0.072 0.000 3.523 153 V HA 0.761 4.881 4.120 0.000 0.000 0.255 153 V C 0.610 176.663 176.094 -0.069 0.000 1.226 153 V CA 0.753 63.020 62.300 -0.055 0.000 1.092 153 V CB 0.170 31.981 31.823 -0.019 0.000 0.817 153 V HN 0.926 nan 8.190 nan 0.000 0.458 154 A N 1.010 123.780 122.820 -0.084 0.000 2.606 154 A HA 0.958 5.278 4.320 0.000 0.000 0.293 154 A C -0.779 176.773 177.584 -0.053 0.000 1.082 154 A CA -0.760 51.218 52.037 -0.098 0.000 0.685 154 A CB 1.827 20.727 19.000 -0.167 0.000 1.284 154 A HN 0.696 nan 8.150 nan 0.000 0.408 155 R N 0.311 120.786 120.500 -0.041 0.000 2.831 155 R HA 0.874 5.214 4.340 0.000 0.000 0.266 155 R C -0.998 175.195 176.300 -0.179 0.000 1.051 155 R CA -0.796 55.300 56.100 -0.006 0.000 0.943 155 R CB 0.892 31.288 30.300 0.159 0.000 1.228 155 R HN 0.705 nan 8.270 nan 0.000 0.467 156 N N -0.627 117.882 118.700 -0.319 0.000 2.431 156 N HA 0.345 5.085 4.740 0.000 0.000 0.275 156 N C -1.915 173.343 175.510 -0.420 0.000 1.091 156 N CA -0.714 52.158 53.050 -0.297 0.000 0.922 156 N CB 1.404 39.819 38.487 -0.121 0.000 1.666 156 N HN 0.750 nan 8.380 nan 0.000 0.484 157 H N 1.213 120.266 119.070 -0.028 0.000 2.679 157 H HA 0.673 5.229 4.556 0.000 0.000 0.360 157 H C -0.263 175.040 175.328 -0.041 0.000 1.105 157 H CA -1.129 54.889 56.048 -0.050 0.000 1.196 157 H CB 1.621 31.343 29.762 -0.067 0.000 1.636 157 H HN 0.626 nan 8.280 nan 0.000 0.531 158 A N 1.850 124.715 122.820 0.075 0.000 2.307 158 A HA -0.007 4.313 4.320 0.000 0.000 0.271 158 A C 1.121 178.720 177.584 0.025 0.000 1.188 158 A CA 0.057 52.112 52.037 0.030 0.000 0.810 158 A CB 0.206 19.206 19.000 -0.000 0.000 1.123 158 A HN 0.920 nan 8.150 nan 0.000 0.509 159 E N -0.594 119.606 120.200 0.001 0.000 2.190 159 E HA -0.015 4.335 4.350 0.000 0.000 0.191 159 E C -0.183 176.405 176.600 -0.020 0.000 0.978 159 E CA 0.418 56.809 56.400 -0.014 0.000 0.839 159 E CB 0.103 29.795 29.700 -0.015 0.000 0.787 159 E HN 0.689 nan 8.360 nan 0.000 0.473 160 E N 0.586 120.777 120.200 -0.014 0.000 2.070 160 E HA 0.038 4.388 4.350 0.000 0.000 0.282 160 E C -0.004 176.588 176.600 -0.014 0.000 1.104 160 E CA -0.381 56.010 56.400 -0.016 0.000 0.876 160 E CB 0.796 30.488 29.700 -0.014 0.000 1.055 160 E HN 0.311 nan 8.360 nan 0.000 0.401 161 C N 1.740 121.027 119.300 -0.022 0.000 2.696 161 C HA 0.027 4.488 4.460 0.000 0.000 0.264 161 C C 1.058 176.039 174.990 -0.014 0.000 1.288 161 C CA -0.486 58.517 59.018 -0.026 0.000 1.717 161 C CB -0.998 26.713 27.740 -0.049 0.000 1.893 161 C HN 0.531 nan 8.230 nan 0.000 0.577 162 T N 4.248 118.798 114.554 -0.008 0.000 2.831 162 T HA 0.162 4.512 4.350 0.000 0.000 0.291 162 T C -2.477 172.235 174.700 0.019 0.000 0.981 162 T CA 0.060 62.161 62.100 0.002 0.000 1.174 162 T CB -0.005 68.865 68.868 0.003 0.000 0.929 162 T HN 0.268 nan 8.240 nan 0.000 0.532 163 P HA 0.263 nan 4.420 nan 0.000 0.279 163 P C -0.395 176.952 177.300 0.078 0.000 1.239 163 P CA -0.915 62.222 63.100 0.062 0.000 0.789 163 P CB 0.496 32.235 31.700 0.066 0.000 0.933 164 L N 4.741 126.021 121.223 0.096 0.000 2.418 164 L HA 0.276 4.616 4.340 0.000 0.000 0.274 164 L C -0.484 176.497 176.870 0.185 0.000 1.135 164 L CA 0.320 55.237 54.840 0.127 0.000 0.870 164 L CB -0.716 41.404 42.059 0.102 0.000 1.154 164 L HN 0.271 nan 8.230 nan 0.000 0.462 165 I N 4.835 125.534 120.570 0.214 0.000 2.693 165 I HA 0.313 4.483 4.170 0.000 0.000 0.303 165 I C -1.327 174.978 176.117 0.315 0.000 1.025 165 I CA -0.813 60.619 61.300 0.220 0.000 1.086 165 I CB 1.911 39.989 38.000 0.131 0.000 1.268 165 I HN 0.468 nan 8.210 nan 0.000 0.440 166 Y N 4.792 125.158 120.300 0.109 0.000 2.393 166 Y HA 0.541 5.091 4.550 0.000 0.000 0.341 166 Y C -0.728 175.227 175.900 0.092 0.000 0.988 166 Y CA -0.422 57.703 58.100 0.042 0.000 1.078 166 Y CB 1.079 39.526 38.460 -0.022 0.000 1.203 166 Y HN 0.498 nan 8.280 nan 0.000 0.453 167 H N 4.503 123.302 119.070 -0.451 0.000 3.151 167 H HA 0.251 4.807 4.556 0.000 0.000 0.333 167 H C -0.264 174.838 175.328 -0.376 0.000 1.093 167 H CA -0.780 55.103 56.048 -0.274 0.000 1.342 167 H CB 0.856 30.535 29.762 -0.138 0.000 1.983 167 H HN 0.734 nan 8.280 nan 0.000 0.503 168 R N 2.944 123.090 120.500 -0.591 0.000 3.516 168 R HA -0.216 4.124 4.340 0.000 0.000 0.271 168 R C 0.354 176.370 176.300 -0.473 0.000 1.098 168 R CA 1.149 56.918 56.100 -0.552 0.000 0.732 168 R CB -1.430 28.454 30.300 -0.695 0.000 1.152 168 R HN 0.891 nan 8.270 nan 0.000 0.455 169 R N -2.749 117.401 120.500 -0.584 0.000 3.875 169 R HA -0.274 4.066 4.340 0.000 0.000 0.321 169 R C -0.513 175.346 176.300 -0.735 0.000 1.196 169 R CA 1.827 57.563 56.100 -0.608 0.000 0.868 169 R CB -1.495 28.670 30.300 -0.225 0.000 1.333 169 R HN 0.667 nan 8.270 nan 0.000 0.522 170 Q N -1.188 118.077 119.800 -0.891 0.000 2.484 170 Q HA 0.566 4.906 4.340 0.000 0.000 0.285 170 Q C -0.887 174.761 176.000 -0.588 0.000 1.097 170 Q CA -1.075 54.360 55.803 -0.613 0.000 0.802 170 Q CB 0.532 29.115 28.738 -0.258 0.000 1.444 170 Q HN 0.104 nan 8.270 nan 0.000 0.429 171 Y N 0.254 120.525 120.300 -0.049 0.000 2.336 171 Y HA 0.641 5.191 4.550 0.000 0.000 0.331 171 Y C 0.371 176.290 175.900 0.033 0.000 1.211 171 Y CA 0.541 58.689 58.100 0.081 0.000 1.346 171 Y CB 1.067 39.606 38.460 0.132 0.000 1.271 171 Y HN 0.875 nan 8.280 nan 0.000 0.538 172 A N 0.963 123.928 122.820 0.242 0.000 2.568 172 A HA 0.780 5.100 4.320 0.000 0.000 0.291 172 A C -0.692 176.971 177.584 0.132 0.000 1.159 172 A CA -0.312 51.810 52.037 0.143 0.000 0.679 172 A CB 1.838 20.899 19.000 0.102 0.000 1.285 172 A HN 0.602 nan 8.150 nan 0.000 0.428 173 T N -1.398 113.207 114.554 0.085 0.000 2.669 173 T HA 0.691 5.041 4.350 0.000 0.000 0.283 173 T C -0.223 174.503 174.700 0.043 0.000 1.019 173 T CA 0.478 62.618 62.100 0.065 0.000 1.039 173 T CB 1.585 70.483 68.868 0.050 0.000 1.374 173 T HN 1.389 nan 8.240 nan 0.000 0.523 174 T N 0.720 115.291 114.554 0.029 0.000 2.934 174 T HA 0.656 5.007 4.350 0.000 0.000 0.283 174 T C -0.597 174.109 174.700 0.009 0.000 1.005 174 T CA -0.621 61.488 62.100 0.015 0.000 1.041 174 T CB 0.655 69.528 68.868 0.009 0.000 1.042 174 T HN 0.616 nan 8.240 nan 0.000 0.505 175 R N 1.965 122.466 120.500 0.003 0.000 2.771 175 R HA 0.482 4.822 4.340 0.000 0.000 0.274 175 R C -0.521 175.777 176.300 -0.004 0.000 0.987 175 R CA -0.607 55.493 56.100 0.001 0.000 0.908 175 R CB 1.983 32.285 30.300 0.003 0.000 1.213 175 R HN 0.743 nan 8.270 nan 0.000 0.468 176 S N 2.073 117.770 115.700 -0.005 0.000 2.584 176 S HA 0.290 4.760 4.470 0.000 0.000 0.270 176 S C 0.469 175.064 174.600 -0.007 0.000 1.346 176 S CA -0.469 57.727 58.200 -0.007 0.000 1.018 176 S CB 0.396 63.592 63.200 -0.007 0.000 0.899 176 S HN 0.421 nan 8.310 nan 0.000 0.542 177 L N 0.000 121.218 121.223 -0.009 0.000 2.949 177 L HA 0.000 4.340 4.340 0.000 0.000 0.249 177 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 177 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502