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 2bz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLKRVAEAK LPTPWGDFLM VGFEELATGH DHVALVYGDI SGHTPVLARV DATA SEQUENCE HSECLTGDAL FSLRCDCGFQ LEAALTQIAE EGRGILLYHR QEGRNIGLLN DATA SEQUENCE KIRAYALQDQ GYDTVEXXXX XGFAADERDF TLCADMFKLL GVNEVRLLTN DATA SEQUENCE NPKKVEILTE AGINIVERVP LIVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 Q N 3.816 123.616 119.800 0.001 0.000 2.217 2 Q HA 0.522 4.862 4.340 -0.000 0.000 0.217 2 Q C -0.402 175.610 176.000 0.019 0.000 0.844 2 Q CA 0.144 55.950 55.803 0.006 0.000 0.957 2 Q CB 1.062 29.797 28.738 -0.006 0.000 1.127 2 Q HN 0.656 nan 8.270 nan 0.000 0.503 3 L N 0.976 122.214 121.223 0.024 0.000 2.279 3 L HA 0.589 4.929 4.340 -0.000 0.000 0.262 3 L C -0.738 176.199 176.870 0.111 0.000 1.019 3 L CA -1.208 53.673 54.840 0.069 0.000 0.823 3 L CB 1.931 44.010 42.059 0.034 0.000 1.358 3 L HN -0.081 nan 8.230 nan 0.000 0.432 4 K N 0.376 120.879 120.400 0.172 0.000 2.468 4 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 4 K C -1.060 175.677 176.600 0.229 0.000 0.932 4 K CA -0.937 55.449 56.287 0.164 0.000 0.794 4 K CB 2.464 35.021 32.500 0.095 0.000 1.241 4 K HN 0.452 nan 8.250 nan 0.000 0.428 5 R N 2.524 123.142 120.500 0.197 0.000 2.242 5 R HA 0.097 4.437 4.340 -0.000 0.000 0.334 5 R C 0.528 176.801 176.300 -0.044 0.000 1.071 5 R CA -0.297 55.821 56.100 0.029 0.000 0.922 5 R CB 0.716 31.053 30.300 0.061 0.000 1.023 5 R HN 0.734 nan 8.270 nan 0.000 0.458 6 V N 1.341 121.194 119.914 -0.102 0.000 3.644 6 V HA 0.563 4.683 4.120 -0.000 0.000 0.267 6 V C 0.287 176.333 176.094 -0.080 0.000 1.277 6 V CA 0.700 62.963 62.300 -0.061 0.000 1.096 6 V CB -0.044 31.764 31.823 -0.025 0.000 0.828 6 V HN 0.762 nan 8.190 nan 0.000 0.446 7 A N 0.623 123.363 122.820 -0.134 0.000 2.522 7 A HA 0.671 4.991 4.320 -0.000 0.000 0.294 7 A C -1.144 176.360 177.584 -0.133 0.000 1.001 7 A CA -0.145 51.829 52.037 -0.104 0.000 0.642 7 A CB 0.790 19.748 19.000 -0.070 0.000 1.326 7 A HN 0.783 nan 8.150 nan 0.000 0.435 8 E N 0.087 120.236 120.200 -0.085 0.000 2.392 8 E HA 0.810 5.160 4.350 -0.000 0.000 0.279 8 E C -0.626 175.952 176.600 -0.036 0.000 0.964 8 E CA -0.585 55.773 56.400 -0.071 0.000 0.777 8 E CB 2.099 31.761 29.700 -0.063 0.000 1.249 8 E HN 2.079 nan 8.360 nan 0.000 0.449 9 A N 1.632 124.441 122.820 -0.019 0.000 2.602 9 A HA 0.561 4.881 4.320 -0.000 0.000 0.290 9 A C -1.386 176.210 177.584 0.019 0.000 1.114 9 A CA -0.951 51.084 52.037 -0.003 0.000 0.683 9 A CB 1.844 20.840 19.000 -0.007 0.000 1.281 9 A HN 0.564 nan 8.150 nan 0.000 0.416 10 K N 0.494 120.909 120.400 0.024 0.000 2.339 10 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 10 K C -1.405 175.233 176.600 0.064 0.000 1.050 10 K CA -0.304 56.010 56.287 0.045 0.000 0.956 10 K CB 0.439 32.958 32.500 0.031 0.000 0.990 10 K HN 0.548 nan 8.250 nan 0.000 0.475 11 L N 8.241 129.532 121.223 0.114 0.000 2.313 11 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 11 L C -2.439 174.546 176.870 0.191 0.000 1.028 11 L CA -2.138 52.776 54.840 0.125 0.000 0.871 11 L CB 1.241 43.369 42.059 0.115 0.000 1.242 11 L HN 0.519 nan 8.230 nan 0.000 0.434 12 P HA 0.292 nan 4.420 nan 0.000 0.281 12 P C -0.840 176.563 177.300 0.171 0.000 1.252 12 P CA -0.059 63.129 63.100 0.147 0.000 0.778 12 P CB 1.239 32.986 31.700 0.080 0.000 0.895 13 T N -0.414 114.291 114.554 0.252 0.000 2.838 13 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 13 T C -2.141 172.635 174.700 0.127 0.000 1.113 13 T CA -1.936 60.306 62.100 0.237 0.000 1.008 13 T CB 1.321 70.503 68.868 0.523 0.000 1.259 13 T HN 0.108 nan 8.240 nan 0.000 0.520 14 P HA 0.070 nan 4.420 nan 0.000 0.239 14 P C 0.370 177.502 177.300 -0.281 0.000 1.184 14 P CA 0.569 63.481 63.100 -0.313 0.000 0.760 14 P CB 0.040 31.383 31.700 -0.596 0.000 0.884 15 W N 0.058 121.446 121.300 0.147 0.000 3.127 15 W HA 0.408 5.067 4.660 -0.000 0.000 0.344 15 W C 0.864 177.505 176.519 0.203 0.000 1.151 15 W CA 0.714 58.139 57.345 0.132 0.000 1.765 15 W CB 0.698 30.222 29.460 0.106 0.000 1.085 15 W HN 0.027 nan 8.180 nan 0.000 0.596 16 G N 0.913 109.950 108.800 0.395 0.000 2.331 16 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.479 16 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.479 16 G C -1.230 173.825 174.900 0.258 0.000 1.262 16 G CA -1.029 44.233 45.100 0.270 0.000 1.029 16 G HN -0.157 nan 8.290 nan 0.000 0.487 17 D N -0.068 120.372 120.400 0.067 0.000 2.255 17 D HA 0.661 5.301 4.640 -0.000 0.000 0.249 17 D C -0.542 175.738 176.300 -0.034 0.000 1.078 17 D CA 0.587 54.629 54.000 0.070 0.000 0.896 17 D CB 1.215 42.012 40.800 -0.005 0.000 1.194 17 D HN 0.206 nan 8.370 nan 0.000 0.429 18 F N 0.656 120.667 119.950 0.102 0.000 2.563 18 F HA 0.295 4.822 4.527 -0.000 0.000 0.316 18 F C -0.154 175.676 175.800 0.051 0.000 1.076 18 F CA -1.210 56.860 58.000 0.117 0.000 0.921 18 F CB 1.647 40.747 39.000 0.167 0.000 1.209 18 F HN 0.067 nan 8.300 nan 0.000 0.462 19 L N 5.513 126.881 121.223 0.241 0.000 2.264 19 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 19 L C -0.391 176.569 176.870 0.150 0.000 1.044 19 L CA -0.460 54.461 54.840 0.135 0.000 0.807 19 L CB 0.709 42.816 42.059 0.080 0.000 1.192 19 L HN 0.614 nan 8.230 nan 0.000 0.425 20 M N 5.612 125.266 119.600 0.091 0.000 2.180 20 M HA 0.680 5.160 4.480 -0.000 0.000 0.350 20 M C -1.556 174.735 176.300 -0.014 0.000 1.125 20 M CA -0.521 54.809 55.300 0.050 0.000 1.031 20 M CB 1.585 34.196 32.600 0.018 0.000 1.623 20 M HN 0.296 nan 8.290 nan 0.000 0.451 21 V N 3.458 123.344 119.914 -0.045 0.000 2.417 21 V HA 0.705 4.825 4.120 -0.000 0.000 0.291 21 V C 0.590 176.434 176.094 -0.416 0.000 1.024 21 V CA -0.597 61.555 62.300 -0.246 0.000 0.861 21 V CB 1.434 33.084 31.823 -0.289 0.000 0.985 21 V HN 1.030 nan 8.190 nan 0.000 0.436 22 G N 3.446 111.986 108.800 -0.433 0.000 2.338 22 G HA2 0.648 4.608 3.960 -0.000 0.000 0.298 22 G HA3 0.648 4.608 3.960 -0.000 0.000 0.298 22 G C -1.176 173.413 174.900 -0.518 0.000 1.140 22 G CA -0.140 44.770 45.100 -0.317 0.000 0.860 22 G HN 0.384 nan 8.290 nan 0.000 0.470 23 F N -0.150 119.849 119.950 0.083 0.000 2.561 23 F HA 0.557 5.083 4.527 -0.000 0.000 0.321 23 F C 0.324 176.193 175.800 0.115 0.000 1.065 23 F CA -0.941 57.115 58.000 0.092 0.000 0.934 23 F CB 2.792 41.855 39.000 0.104 0.000 1.215 23 F HN 0.451 nan 8.300 nan 0.000 0.471 24 E N 1.402 121.774 120.200 0.288 0.000 2.246 24 E HA 0.260 4.610 4.350 -0.000 0.000 0.266 24 E C -1.328 175.380 176.600 0.181 0.000 0.880 24 E CA -0.632 55.888 56.400 0.199 0.000 0.762 24 E CB 1.303 31.070 29.700 0.111 0.000 1.180 24 E HN 0.642 nan 8.360 nan 0.000 0.416 25 E N 4.184 124.493 120.200 0.181 0.000 2.366 25 E HA 0.026 4.375 4.350 -0.000 0.000 0.266 25 E C 0.936 177.571 176.600 0.058 0.000 1.015 25 E CA -0.002 56.472 56.400 0.123 0.000 0.906 25 E CB 0.917 30.701 29.700 0.140 0.000 0.979 25 E HN 0.599 nan 8.360 nan 0.000 0.443 26 L N 2.531 123.781 121.223 0.046 0.000 2.046 26 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 26 L C 2.194 179.065 176.870 0.001 0.000 1.077 26 L CA 1.382 56.237 54.840 0.025 0.000 0.747 26 L CB -0.364 41.711 42.059 0.026 0.000 0.896 26 L HN 0.596 nan 8.230 nan 0.000 0.432 27 A N -0.486 122.331 122.820 -0.005 0.000 2.021 27 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 27 A C 2.280 179.826 177.584 -0.064 0.000 1.163 27 A CA 1.663 53.687 52.037 -0.023 0.000 0.676 27 A CB -0.429 18.565 19.000 -0.011 0.000 0.818 27 A HN 0.495 nan 8.150 nan 0.000 0.453 28 T N -6.347 108.143 114.554 -0.106 0.000 2.978 28 T HA 0.428 4.778 4.350 -0.000 0.000 0.248 28 T C 1.486 175.983 174.700 -0.339 0.000 1.018 28 T CA 1.145 63.079 62.100 -0.277 0.000 1.026 28 T CB 0.386 68.979 68.868 -0.459 0.000 1.032 28 T HN 1.614 nan 8.240 nan 0.000 0.485 29 G N 1.554 110.254 108.800 -0.167 0.000 2.176 29 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 29 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 29 G C -0.031 174.856 174.900 -0.022 0.000 0.979 29 G CA 0.086 45.135 45.100 -0.086 0.000 0.641 29 G HN 0.746 nan 8.290 nan 0.000 0.530 30 H N 2.393 121.488 119.070 0.041 0.000 2.871 30 H HA 0.344 4.899 4.556 -0.000 0.000 0.355 30 H C 0.645 175.995 175.328 0.036 0.000 1.092 30 H CA 0.579 56.634 56.048 0.012 0.000 1.420 30 H CB 0.677 30.443 29.762 0.007 0.000 1.400 30 H HN 0.691 nan 8.280 nan 0.000 0.604 31 D N 1.613 122.061 120.400 0.080 0.000 2.268 31 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 31 D C -0.481 175.717 176.300 -0.169 0.000 1.008 31 D CA -0.495 53.538 54.000 0.054 0.000 0.939 31 D CB 1.678 42.503 40.800 0.041 0.000 1.170 31 D HN 0.537 nan 8.370 nan 0.000 0.468 32 H N -1.677 117.515 119.070 0.203 0.000 3.008 32 H HA 0.600 5.156 4.556 -0.000 0.000 0.354 32 H C -1.213 174.313 175.328 0.330 0.000 1.252 32 H CA -0.917 55.273 56.048 0.238 0.000 1.117 32 H CB 2.208 32.094 29.762 0.207 0.000 1.857 32 H HN 0.313 nan 8.280 nan 0.000 0.547 33 V N 0.377 120.566 119.914 0.459 0.000 3.049 33 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 33 V C -1.404 174.910 176.094 0.367 0.000 1.148 33 V CA -0.323 62.203 62.300 0.376 0.000 0.990 33 V CB 1.868 33.794 31.823 0.171 0.000 1.039 33 V HN 1.012 nan 8.190 nan 0.000 0.430 34 A N 5.459 128.482 122.820 0.339 0.000 2.401 34 A HA 0.924 5.244 4.320 -0.000 0.000 0.310 34 A C -1.556 176.127 177.584 0.165 0.000 1.075 34 A CA -0.694 51.503 52.037 0.266 0.000 0.746 34 A CB 1.679 20.905 19.000 0.377 0.000 1.277 34 A HN 0.887 nan 8.150 nan 0.000 0.425 35 L N 2.245 123.548 121.223 0.134 0.000 2.325 35 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 35 L C -1.016 176.063 176.870 0.348 0.000 1.004 35 L CA -0.893 54.034 54.840 0.144 0.000 0.823 35 L CB 1.790 43.743 42.059 -0.177 0.000 1.236 35 L HN 0.437 nan 8.230 nan 0.000 0.415 36 V N 3.121 123.277 119.914 0.402 0.000 2.370 36 V HA 0.305 4.425 4.120 -0.000 0.000 0.283 36 V C -0.902 175.388 176.094 0.328 0.000 1.023 36 V CA -0.652 61.853 62.300 0.341 0.000 0.857 36 V CB 1.575 33.518 31.823 0.199 0.000 0.985 36 V HN 0.450 nan 8.190 nan 0.000 0.443 37 Y N 3.949 124.294 120.300 0.075 0.000 2.331 37 Y HA 0.669 5.219 4.550 -0.000 0.000 0.338 37 Y C 0.740 176.564 175.900 -0.127 0.000 0.992 37 Y CA 0.918 58.863 58.100 -0.257 0.000 1.121 37 Y CB 1.299 39.477 38.460 -0.469 0.000 1.184 37 Y HN 1.037 nan 8.280 nan 0.000 0.469 38 G N 4.532 113.058 108.800 -0.456 0.000 2.645 38 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.239 38 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.239 38 G C -1.120 173.717 174.900 -0.105 0.000 1.331 38 G CA -0.101 44.843 45.100 -0.259 0.000 0.890 38 G HN 0.844 nan 8.290 nan 0.000 0.572 39 D N 0.395 120.757 120.400 -0.063 0.000 2.396 39 D HA 0.497 5.137 4.640 -0.000 0.000 0.225 39 D C 1.795 178.093 176.300 -0.004 0.000 1.121 39 D CA -0.011 53.969 54.000 -0.032 0.000 0.853 39 D CB 0.116 40.893 40.800 -0.038 0.000 1.043 39 D HN 0.756 nan 8.370 nan 0.000 0.500 40 I N 1.136 121.717 120.570 0.017 0.000 3.564 40 I HA 0.120 4.290 4.170 -0.000 0.000 0.294 40 I C 0.761 176.886 176.117 0.013 0.000 1.289 40 I CA -0.472 60.849 61.300 0.036 0.000 1.325 40 I CB -0.444 37.602 38.000 0.077 0.000 1.039 40 I HN 0.188 nan 8.210 nan 0.000 0.474 41 S N 1.126 116.820 115.700 -0.010 0.000 2.626 41 S HA 0.666 5.136 4.470 -0.000 0.000 0.257 41 S C 0.516 175.069 174.600 -0.078 0.000 1.288 41 S CA 0.220 58.395 58.200 -0.041 0.000 0.980 41 S CB 0.739 63.910 63.200 -0.048 0.000 0.975 41 S HN 1.005 nan 8.310 nan 0.000 0.577 42 G N -0.033 108.669 108.800 -0.163 0.000 2.784 42 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 42 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 42 G C -0.173 174.602 174.900 -0.208 0.000 1.156 42 G CA -0.310 44.650 45.100 -0.234 0.000 0.757 42 G HN 0.875 nan 8.290 nan 0.000 0.642 43 H N 0.365 119.436 119.070 0.000 0.000 2.567 43 H HA 0.032 4.588 4.556 -0.000 0.000 0.276 43 H C 1.656 176.979 175.328 -0.009 0.000 1.016 43 H CA 1.401 57.446 56.048 -0.005 0.000 1.186 43 H CB -0.094 29.666 29.762 -0.005 0.000 1.351 43 H HN 0.484 nan 8.280 nan 0.000 0.605 44 T N 4.047 118.636 114.554 0.057 0.000 2.834 44 T HA 0.126 4.476 4.350 -0.000 0.000 0.298 44 T C -2.131 172.577 174.700 0.014 0.000 0.966 44 T CA -1.137 60.983 62.100 0.033 0.000 1.141 44 T CB 1.066 69.942 68.868 0.015 0.000 0.905 44 T HN 0.088 nan 8.240 nan 0.000 0.535 45 P HA 0.067 nan 4.420 nan 0.000 0.266 45 P C -0.746 176.541 177.300 -0.021 0.000 1.186 45 P CA -0.154 62.934 63.100 -0.021 0.000 0.767 45 P CB 0.386 32.070 31.700 -0.027 0.000 0.820 46 V N 4.279 124.169 119.914 -0.039 0.000 2.427 46 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 46 V C 0.301 176.385 176.094 -0.018 0.000 1.034 46 V CA -0.732 61.559 62.300 -0.014 0.000 0.893 46 V CB 1.342 33.168 31.823 0.006 0.000 0.982 46 V HN 0.374 nan 8.190 nan 0.000 0.452 47 L N 5.354 126.586 121.223 0.015 0.000 2.361 47 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 47 L C 0.218 177.124 176.870 0.060 0.000 1.113 47 L CA 0.766 55.618 54.840 0.020 0.000 0.849 47 L CB 0.250 42.321 42.059 0.020 0.000 1.155 47 L HN 0.855 nan 8.230 nan 0.000 0.452 48 A N 4.939 127.797 122.820 0.064 0.000 2.572 48 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 48 A C -1.244 176.418 177.584 0.130 0.000 1.072 48 A CA -0.882 51.245 52.037 0.150 0.000 0.691 48 A CB 1.475 20.654 19.000 0.299 0.000 1.291 48 A HN 0.671 nan 8.150 nan 0.000 0.404 49 R N 0.601 121.189 120.500 0.147 0.000 2.561 49 R HA 0.633 4.973 4.340 -0.000 0.000 0.297 49 R C -2.059 174.325 176.300 0.139 0.000 0.969 49 R CA -0.302 55.867 56.100 0.114 0.000 0.879 49 R CB 1.629 31.976 30.300 0.080 0.000 1.178 49 R HN 0.518 nan 8.270 nan 0.000 0.445 50 V N 5.234 125.215 119.914 0.112 0.000 2.311 50 V HA 0.281 4.400 4.120 -0.000 0.000 0.275 50 V C -0.621 175.539 176.094 0.109 0.000 1.022 50 V CA -0.658 61.694 62.300 0.086 0.000 0.830 50 V CB 0.519 32.355 31.823 0.021 0.000 1.012 50 V HN 0.769 nan 8.190 nan 0.000 0.452 51 H N 3.062 122.159 119.070 0.046 0.000 2.519 51 H HA 0.496 5.052 4.556 -0.000 0.000 0.316 51 H C 0.058 175.361 175.328 -0.042 0.000 1.065 51 H CA -0.041 56.020 56.048 0.021 0.000 1.264 51 H CB 1.298 31.091 29.762 0.051 0.000 1.413 51 H HN 0.582 nan 8.280 nan 0.000 0.465 52 S N 4.226 119.673 115.700 -0.421 0.000 2.452 52 S HA 0.026 4.495 4.470 -0.000 0.000 0.284 52 S C -0.236 174.042 174.600 -0.538 0.000 1.171 52 S CA -0.718 57.307 58.200 -0.292 0.000 1.064 52 S CB 0.477 63.626 63.200 -0.085 0.000 0.967 52 S HN 0.792 nan 8.310 nan 0.000 0.484 53 E N 1.767 121.632 120.200 -0.557 0.000 2.608 53 E HA -0.080 4.270 4.350 -0.000 0.000 0.259 53 E C -0.736 175.746 176.600 -0.197 0.000 0.951 53 E CA 0.223 56.326 56.400 -0.495 0.000 0.945 53 E CB 0.251 29.676 29.700 -0.459 0.000 0.916 53 E HN 0.625 nan 8.360 nan 0.000 0.477 54 C N 7.648 126.939 119.300 -0.016 0.000 2.949 54 C HA 0.212 4.672 4.460 -0.000 0.000 0.306 54 C C 1.023 176.063 174.990 0.082 0.000 1.045 54 C CA -0.827 58.205 59.018 0.023 0.000 1.414 54 C CB -0.648 27.117 27.740 0.042 0.000 1.854 54 C HN 1.045 nan 8.230 nan 0.000 0.487 55 L N 4.900 126.157 121.223 0.056 0.000 1.997 55 L HA -0.105 4.235 4.340 -0.000 0.000 0.216 55 L C 2.722 179.618 176.870 0.043 0.000 1.074 55 L CA 3.369 58.241 54.840 0.053 0.000 0.763 55 L CB -0.505 41.573 42.059 0.032 0.000 0.890 55 L HN 0.853 nan 8.230 nan 0.000 0.434 56 T N -3.481 111.112 114.554 0.065 0.000 2.652 56 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 56 T C 1.905 176.631 174.700 0.043 0.000 1.039 56 T CA 1.257 63.400 62.100 0.071 0.000 1.153 56 T CB -1.634 67.310 68.868 0.125 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.428 57 G N 1.427 110.267 108.800 0.066 0.000 2.394 57 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 57 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 57 G C 1.342 176.213 174.900 -0.049 0.000 1.176 57 G CA 0.796 45.923 45.100 0.045 0.000 0.786 57 G HN 0.466 nan 8.290 nan 0.000 0.533 58 D N 0.728 121.135 120.400 0.012 0.000 2.178 58 D HA 0.077 4.717 4.640 -0.000 0.000 0.202 58 D C 2.342 178.542 176.300 -0.167 0.000 0.974 58 D CA 1.353 55.338 54.000 -0.024 0.000 0.841 58 D CB 0.048 40.944 40.800 0.159 0.000 0.953 58 D HN 0.377 nan 8.370 nan 0.000 0.478 59 A N -0.663 122.060 122.820 -0.163 0.000 2.140 59 A HA 0.241 4.561 4.320 -0.000 0.000 0.199 59 A C 1.474 178.876 177.584 -0.302 0.000 1.416 59 A CA -0.225 51.667 52.037 -0.242 0.000 1.018 59 A CB 0.220 19.156 19.000 -0.106 0.000 1.117 59 A HN 0.110 nan 8.150 nan 0.000 0.480 60 L N -0.512 120.621 121.223 -0.150 0.000 2.728 60 L HA 0.298 4.638 4.340 -0.000 0.000 0.235 60 L C -0.224 176.744 176.870 0.162 0.000 1.197 60 L CA -0.197 54.664 54.840 0.035 0.000 0.992 60 L CB -0.592 41.511 42.059 0.075 0.000 1.263 60 L HN 0.346 nan 8.230 nan 0.000 0.484 61 F N -1.002 118.936 119.950 -0.021 0.000 3.100 61 F HA -0.289 4.238 4.527 -0.000 0.000 0.284 61 F C 1.299 177.108 175.800 0.015 0.000 0.875 61 F CA 0.628 58.610 58.000 -0.030 0.000 1.039 61 F CB -2.097 36.890 39.000 -0.022 0.000 1.111 61 F HN 0.234 nan 8.300 nan 0.000 0.575 62 S N 0.541 116.315 115.700 0.123 0.000 2.549 62 S HA 0.309 4.779 4.470 -0.000 0.000 0.286 62 S C 1.067 175.773 174.600 0.178 0.000 1.314 62 S CA -0.368 57.901 58.200 0.115 0.000 1.062 62 S CB 0.624 63.866 63.200 0.070 0.000 0.865 62 S HN 0.385 nan 8.310 nan 0.000 0.498 63 L N 4.485 125.797 121.223 0.148 0.000 2.616 63 L HA 0.299 4.638 4.340 -0.000 0.000 0.229 63 L C 2.372 179.293 176.870 0.085 0.000 1.110 63 L CA 0.017 54.964 54.840 0.178 0.000 0.884 63 L CB -0.243 41.894 42.059 0.130 0.000 1.115 63 L HN 0.658 nan 8.230 nan 0.000 0.481 64 R N 0.596 121.107 120.500 0.018 0.000 2.285 64 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 64 R C 0.306 176.626 176.300 0.033 0.000 1.068 64 R CA 0.873 56.937 56.100 -0.059 0.000 1.004 64 R CB 0.012 30.137 30.300 -0.292 0.000 0.873 64 R HN 0.577 nan 8.270 nan 0.000 0.467 65 C N -2.167 117.199 119.300 0.109 0.000 3.318 65 C HA 0.404 4.864 4.460 -0.000 0.000 0.322 65 C C -0.493 174.630 174.990 0.223 0.000 1.398 65 C CA -0.889 58.219 59.018 0.150 0.000 1.339 65 C CB 1.611 29.462 27.740 0.185 0.000 1.668 65 C HN 0.448 nan 8.230 nan 0.000 0.462 66 D N -0.477 120.050 120.400 0.213 0.000 2.424 66 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 66 D C 1.322 177.872 176.300 0.417 0.000 1.150 66 D CA -0.096 54.124 54.000 0.366 0.000 0.831 66 D CB -0.503 40.364 40.800 0.112 0.000 0.981 66 D HN 0.620 nan 8.370 nan 0.000 0.500 67 C N 0.577 120.049 119.300 0.287 0.000 2.385 67 C HA -0.075 4.385 4.460 -0.000 0.000 0.275 67 C C 2.891 178.039 174.990 0.263 0.000 1.207 67 C CA 1.458 60.642 59.018 0.276 0.000 1.760 67 C CB -1.240 26.624 27.740 0.207 0.000 2.051 67 C HN 0.646 nan 8.230 nan 0.000 0.467 68 G N -0.263 108.604 108.800 0.111 0.000 2.418 68 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 68 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 68 G C 1.254 176.041 174.900 -0.188 0.000 1.158 68 G CA 0.782 45.797 45.100 -0.143 0.000 0.771 68 G HN 0.477 nan 8.290 nan 0.000 0.545 69 F N 0.769 120.750 119.950 0.051 0.000 2.146 69 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 69 F C 3.053 178.880 175.800 0.045 0.000 1.096 69 F CA 1.361 59.392 58.000 0.051 0.000 1.275 69 F CB -0.636 38.397 39.000 0.055 0.000 1.008 69 F HN 0.124 nan 8.300 nan 0.000 0.480 70 Q N -0.067 119.894 119.800 0.269 0.000 2.096 70 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 70 Q C 2.260 178.308 176.000 0.080 0.000 0.982 70 Q CA 1.447 57.357 55.803 0.179 0.000 0.850 70 Q CB -0.531 28.339 28.738 0.220 0.000 0.901 70 Q HN 0.359 nan 8.270 nan 0.000 0.422 71 L N 1.231 122.451 121.223 -0.004 0.000 2.017 71 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 71 L C 2.210 178.983 176.870 -0.161 0.000 1.073 71 L CA 2.137 56.833 54.840 -0.240 0.000 0.745 71 L CB -0.565 41.262 42.059 -0.386 0.000 0.894 71 L HN 0.207 nan 8.230 nan 0.000 0.432 72 E N -0.762 119.394 120.200 -0.073 0.000 2.072 72 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 72 E C 2.085 178.662 176.600 -0.038 0.000 0.985 72 E CA 1.127 57.525 56.400 -0.003 0.000 0.801 72 E CB -0.204 29.553 29.700 0.096 0.000 0.750 72 E HN 0.575 nan 8.360 nan 0.000 0.452 73 A N 1.207 124.034 122.820 0.011 0.000 1.902 73 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 73 A C 2.425 179.964 177.584 -0.075 0.000 1.181 73 A CA 1.899 53.941 52.037 0.008 0.000 0.623 73 A CB -0.906 18.130 19.000 0.061 0.000 0.818 73 A HN 0.439 nan 8.150 nan 0.000 0.443 74 A N -0.250 122.516 122.820 -0.089 0.000 1.877 74 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 74 A C 2.169 179.619 177.584 -0.222 0.000 1.186 74 A CA 1.510 53.483 52.037 -0.107 0.000 0.620 74 A CB -0.662 18.303 19.000 -0.058 0.000 0.822 74 A HN 0.469 nan 8.150 nan 0.000 0.443 75 L N -0.646 120.351 121.223 -0.377 0.000 2.079 75 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 75 L C 2.796 179.147 176.870 -0.865 0.000 1.081 75 L CA 1.754 56.209 54.840 -0.643 0.000 0.752 75 L CB -0.873 40.560 42.059 -1.044 0.000 0.896 75 L HN 0.361 nan 8.230 nan 0.000 0.433 76 T N -0.994 113.120 114.554 -0.734 0.000 2.701 76 T HA -0.207 4.143 4.350 -0.000 0.000 0.263 76 T C 1.885 176.411 174.700 -0.289 0.000 1.040 76 T CA 1.258 63.060 62.100 -0.497 0.000 1.147 76 T CB -0.187 68.638 68.868 -0.070 0.000 0.865 76 T HN 0.390 nan 8.240 nan 0.000 0.426 77 Q N 0.225 119.911 119.800 -0.190 0.000 2.170 77 Q HA -0.010 4.329 4.340 -0.000 0.000 0.203 77 Q C 2.363 178.276 176.000 -0.144 0.000 0.976 77 Q CA 1.091 56.824 55.803 -0.118 0.000 0.858 77 Q CB -0.389 28.308 28.738 -0.068 0.000 0.907 77 Q HN 0.533 nan 8.270 nan 0.000 0.433 78 I N 0.544 120.995 120.570 -0.199 0.000 2.315 78 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 78 I C 2.400 178.297 176.117 -0.367 0.000 1.117 78 I CA 0.807 61.996 61.300 -0.185 0.000 1.404 78 I CB -0.332 37.602 38.000 -0.110 0.000 1.071 78 I HN 0.131 nan 8.210 nan 0.000 0.419 79 A N 0.541 123.003 122.820 -0.596 0.000 1.930 79 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 79 A C 2.160 179.565 177.584 -0.298 0.000 1.175 79 A CA 1.490 53.015 52.037 -0.854 0.000 0.627 79 A CB -0.512 18.096 19.000 -0.653 0.000 0.815 79 A HN 0.437 nan 8.150 nan 0.000 0.443 80 E N -0.857 119.244 120.200 -0.165 0.000 2.204 80 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 80 E C 1.861 178.450 176.600 -0.018 0.000 0.989 80 E CA 1.113 57.486 56.400 -0.044 0.000 0.824 80 E CB -0.013 29.672 29.700 -0.026 0.000 0.756 80 E HN 0.695 nan 8.360 nan 0.000 0.477 81 E N -0.152 120.027 120.200 -0.036 0.000 2.230 81 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 81 E C 1.325 177.956 176.600 0.052 0.000 0.987 81 E CA 1.045 57.448 56.400 0.005 0.000 0.841 81 E CB 0.061 29.760 29.700 -0.002 0.000 0.783 81 E HN 0.258 nan 8.360 nan 0.000 0.481 82 G N 0.454 109.315 108.800 0.102 0.000 2.179 82 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.260 82 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.260 82 G C 0.401 175.444 174.900 0.238 0.000 0.977 82 G CA 0.415 45.657 45.100 0.237 0.000 0.641 82 G HN 0.415 nan 8.290 nan 0.000 0.533 83 R N -0.669 119.942 120.500 0.186 0.000 2.523 83 R HA 0.574 4.913 4.340 -0.000 0.000 0.278 83 R C -0.090 176.285 176.300 0.126 0.000 1.150 83 R CA 0.266 56.448 56.100 0.136 0.000 0.987 83 R CB 0.822 31.160 30.300 0.065 0.000 1.232 83 R HN 1.328 nan 8.270 nan 0.000 0.424 84 G N 3.063 111.959 108.800 0.160 0.000 2.349 84 G HA2 0.428 4.388 3.960 -0.000 0.000 0.294 84 G HA3 0.428 4.388 3.960 -0.000 0.000 0.294 84 G C -1.790 173.239 174.900 0.215 0.000 1.380 84 G CA -0.694 44.496 45.100 0.151 0.000 0.811 84 G HN 0.416 nan 8.290 nan 0.000 0.519 85 I N -0.168 120.532 120.570 0.216 0.000 2.722 85 I HA 0.571 4.741 4.170 -0.000 0.000 0.295 85 I C -1.185 175.054 176.117 0.205 0.000 1.161 85 I CA -0.824 60.626 61.300 0.250 0.000 1.032 85 I CB 2.624 40.805 38.000 0.301 0.000 1.244 85 I HN 0.516 nan 8.210 nan 0.000 0.421 86 L N 6.323 127.646 121.223 0.166 0.000 2.376 86 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 86 L C -1.509 175.427 176.870 0.109 0.000 0.987 86 L CA -0.392 54.514 54.840 0.110 0.000 0.828 86 L CB 1.352 43.426 42.059 0.026 0.000 1.249 86 L HN 0.484 nan 8.230 nan 0.000 0.409 87 L N 5.219 126.493 121.223 0.086 0.000 2.264 87 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 87 L C -1.090 175.898 176.870 0.196 0.000 1.044 87 L CA -0.523 54.348 54.840 0.052 0.000 0.807 87 L CB 0.966 42.924 42.059 -0.168 0.000 1.192 87 L HN 0.591 nan 8.230 nan 0.000 0.425 88 Y N 3.174 123.550 120.300 0.126 0.000 2.676 88 Y HA 0.165 4.715 4.550 -0.000 0.000 0.338 88 Y C 0.274 176.329 175.900 0.258 0.000 1.057 88 Y CA -0.631 57.576 58.100 0.179 0.000 1.314 88 Y CB -0.071 38.455 38.460 0.110 0.000 1.164 88 Y HN 0.449 nan 8.280 nan 0.000 0.509 89 H N 5.284 124.334 119.070 -0.033 0.000 3.089 89 H HA 0.247 4.803 4.556 -0.000 0.000 0.262 89 H C 0.142 175.447 175.328 -0.038 0.000 1.160 89 H CA -0.083 56.008 56.048 0.072 0.000 1.482 89 H CB 0.220 29.985 29.762 0.005 0.000 1.511 89 H HN 0.591 nan 8.280 nan 0.000 0.483 90 R N 4.741 125.219 120.500 -0.038 0.000 4.860 90 R HA 0.038 4.378 4.340 -0.000 0.000 0.191 90 R C -0.259 175.798 176.300 -0.405 0.000 1.936 90 R CA 0.088 55.986 56.100 -0.336 0.000 1.609 90 R CB -0.071 29.984 30.300 -0.407 0.000 1.392 90 R HN 0.680 nan 8.270 nan 0.000 0.844 91 Q N 1.464 120.961 119.800 -0.504 0.000 2.721 91 Q HA 0.069 4.409 4.340 -0.000 0.000 0.257 91 Q C -0.737 175.071 176.000 -0.319 0.000 1.070 91 Q CA -0.483 55.051 55.803 -0.448 0.000 0.910 91 Q CB 1.394 29.761 28.738 -0.618 0.000 1.163 91 Q HN 0.200 nan 8.270 nan 0.000 0.501 92 E N 0.522 120.564 120.200 -0.264 0.000 2.502 92 E HA 0.052 4.402 4.350 -0.000 0.000 0.261 92 E C 0.848 177.324 176.600 -0.207 0.000 0.974 92 E CA 1.449 57.725 56.400 -0.207 0.000 0.936 92 E CB 0.247 29.845 29.700 -0.170 0.000 0.926 92 E HN 0.691 nan 8.360 nan 0.000 0.459 93 G N 4.690 113.379 108.800 -0.185 0.000 2.305 93 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.287 93 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.287 93 G C 0.201 174.979 174.900 -0.203 0.000 1.036 93 G CA 0.628 45.605 45.100 -0.205 0.000 0.887 93 G HN 0.794 nan 8.290 nan 0.000 0.505 94 R N -2.101 118.301 120.500 -0.163 0.000 3.532 94 R HA -0.245 4.095 4.340 -0.000 0.000 0.284 94 R C 1.088 177.290 176.300 -0.164 0.000 1.140 94 R CA 0.986 57.009 56.100 -0.129 0.000 0.768 94 R CB -1.702 28.545 30.300 -0.088 0.000 1.252 94 R HN 1.191 nan 8.270 nan 0.000 0.454 95 N N -0.975 117.602 118.700 -0.205 0.000 2.965 95 N HA -0.225 4.515 4.740 -0.000 0.000 0.232 95 N C 0.629 176.014 175.510 -0.208 0.000 0.913 95 N CA 1.679 54.609 53.050 -0.201 0.000 0.981 95 N CB -0.833 37.557 38.487 -0.162 0.000 1.077 95 N HN 0.674 nan 8.380 nan 0.000 0.589 96 I N -3.752 116.634 120.570 -0.306 0.000 2.876 96 I HA 0.382 4.552 4.170 -0.000 0.000 0.264 96 I C 1.115 177.010 176.117 -0.369 0.000 1.204 96 I CA 0.740 61.738 61.300 -0.502 0.000 1.485 96 I CB -0.127 37.324 38.000 -0.914 0.000 1.103 96 I HN 0.305 nan 8.210 nan 0.000 0.446 97 G N 1.382 110.015 108.800 -0.279 0.000 2.587 97 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 97 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 97 G C -0.369 174.415 174.900 -0.194 0.000 1.236 97 G CA -0.203 44.770 45.100 -0.212 0.000 0.820 97 G HN 0.276 nan 8.290 nan 0.000 0.645 98 L N 1.009 122.147 121.223 -0.142 0.000 1.994 98 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 98 L C 2.842 179.654 176.870 -0.097 0.000 1.071 98 L CA 2.693 57.470 54.840 -0.106 0.000 0.745 98 L CB -0.815 41.204 42.059 -0.067 0.000 0.892 98 L HN 0.696 nan 8.230 nan 0.000 0.431 99 L N -0.019 121.155 121.223 -0.083 0.000 2.043 99 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 99 L C 2.390 179.205 176.870 -0.092 0.000 1.075 99 L CA 1.589 56.391 54.840 -0.064 0.000 0.752 99 L CB -0.945 41.086 42.059 -0.046 0.000 0.891 99 L HN 0.447 nan 8.230 nan 0.000 0.432 100 N N -0.011 118.601 118.700 -0.147 0.000 2.244 100 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 100 N C 1.791 177.162 175.510 -0.233 0.000 1.016 100 N CA 1.027 53.956 53.050 -0.201 0.000 0.866 100 N CB -0.081 38.191 38.487 -0.358 0.000 0.980 100 N HN 0.365 nan 8.380 nan 0.000 0.430 101 K N 1.010 121.261 120.400 -0.248 0.000 2.097 101 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 101 K C 1.979 178.382 176.600 -0.329 0.000 1.050 101 K CA 0.592 56.675 56.287 -0.339 0.000 0.938 101 K CB 0.073 32.392 32.500 -0.300 0.000 0.718 101 K HN 0.081 nan 8.250 nan 0.000 0.442 102 I N 1.421 121.920 120.570 -0.119 0.000 2.252 102 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 102 I C 2.261 178.393 176.117 0.024 0.000 1.102 102 I CA 1.147 62.468 61.300 0.034 0.000 1.385 102 I CB -0.293 37.737 38.000 0.050 0.000 1.064 102 I HN 0.216 nan 8.210 nan 0.000 0.414 103 R N 1.592 122.070 120.500 -0.036 0.000 2.307 103 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 103 R C 1.936 178.206 176.300 -0.050 0.000 1.000 103 R CA 0.960 57.044 56.100 -0.027 0.000 1.023 103 R CB -0.303 29.976 30.300 -0.035 0.000 0.908 103 R HN 0.240 nan 8.270 nan 0.000 0.473 104 A N 0.626 123.382 122.820 -0.107 0.000 1.943 104 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 104 A C 1.319 178.886 177.584 -0.028 0.000 1.181 104 A CA 0.312 52.273 52.037 -0.126 0.000 0.653 104 A CB -0.403 18.451 19.000 -0.244 0.000 0.833 104 A HN 0.291 nan 8.150 nan 0.000 0.451 105 Y N 0.192 120.486 120.300 -0.011 0.000 2.293 105 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 105 Y C 2.862 178.770 175.900 0.013 0.000 1.137 105 Y CA 0.227 58.331 58.100 0.006 0.000 1.202 105 Y CB -0.828 37.636 38.460 0.006 0.000 0.990 105 Y HN 0.327 nan 8.280 nan 0.000 0.537 106 A N -0.150 122.766 122.820 0.160 0.000 1.933 106 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 106 A C 2.274 179.906 177.584 0.080 0.000 1.175 106 A CA 1.522 53.616 52.037 0.094 0.000 0.628 106 A CB -0.967 18.065 19.000 0.053 0.000 0.814 106 A HN 0.458 nan 8.150 nan 0.000 0.444 107 L N -1.268 119.991 121.223 0.059 0.000 2.131 107 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 107 L C 2.697 179.668 176.870 0.169 0.000 1.087 107 L CA 1.024 55.904 54.840 0.068 0.000 0.767 107 L CB -0.535 41.477 42.059 -0.079 0.000 0.917 107 L HN 0.463 nan 8.230 nan 0.000 0.441 108 Q N -0.353 119.540 119.800 0.156 0.000 2.291 108 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 108 Q C 0.922 177.003 176.000 0.134 0.000 0.970 108 Q CA 0.788 56.691 55.803 0.167 0.000 0.876 108 Q CB 0.061 28.921 28.738 0.203 0.000 0.935 108 Q HN 0.399 nan 8.270 nan 0.000 0.455 109 D N -0.471 120.003 120.400 0.123 0.000 2.336 109 D HA -0.031 4.609 4.640 -0.000 0.000 0.229 109 D C 1.024 177.375 176.300 0.085 0.000 1.061 109 D CA 0.473 54.525 54.000 0.086 0.000 0.875 109 D CB 0.577 41.420 40.800 0.072 0.000 0.904 109 D HN 0.207 nan 8.370 nan 0.000 0.525 110 Q N -1.420 118.451 119.800 0.118 0.000 2.243 110 Q HA 0.326 4.666 4.340 -0.000 0.000 0.167 110 Q C 1.585 177.653 176.000 0.114 0.000 0.619 110 Q CA 0.571 56.450 55.803 0.127 0.000 0.745 110 Q CB -0.353 28.496 28.738 0.185 0.000 1.071 110 Q HN 0.178 nan 8.270 nan 0.000 0.502 111 G N -0.900 108.002 108.800 0.170 0.000 2.714 111 G HA2 0.143 4.103 3.960 -0.000 0.000 0.204 111 G HA3 0.143 4.103 3.960 -0.000 0.000 0.204 111 G C -0.190 174.722 174.900 0.020 0.000 1.197 111 G CA -0.188 44.921 45.100 0.016 0.000 0.642 111 G HN 0.120 nan 8.290 nan 0.000 0.849 112 Y N 2.808 123.124 120.300 0.027 0.000 2.648 112 Y HA 0.243 4.793 4.550 -0.000 0.000 0.353 112 Y C 1.127 177.046 175.900 0.031 0.000 1.271 112 Y CA 0.000 58.116 58.100 0.027 0.000 1.483 112 Y CB 0.212 38.688 38.460 0.026 0.000 1.359 112 Y HN 0.418 nan 8.280 nan 0.000 0.669 113 D N -2.274 118.239 120.400 0.189 0.000 2.668 113 D HA 0.209 4.849 4.640 -0.000 0.000 0.249 113 D C 0.321 176.681 176.300 0.100 0.000 1.150 113 D CA -0.688 53.383 54.000 0.118 0.000 1.090 113 D CB -0.271 40.575 40.800 0.076 0.000 1.244 113 D HN 0.388 nan 8.370 nan 0.000 0.636 114 T N -0.719 113.876 114.554 0.068 0.000 3.308 114 T HA 0.149 4.499 4.350 -0.000 0.000 0.255 114 T C 0.930 175.651 174.700 0.034 0.000 1.162 114 T CA 0.728 62.850 62.100 0.036 0.000 1.031 114 T CB -0.648 68.237 68.868 0.028 0.000 0.973 114 T HN 0.441 nan 8.240 nan 0.000 0.544 115 V N -0.814 119.135 119.914 0.059 0.000 2.841 115 V HA 0.551 4.670 4.120 -0.000 0.000 0.363 115 V C -0.464 175.680 176.094 0.084 0.000 1.330 115 V CA -0.815 61.521 62.300 0.060 0.000 1.207 115 V CB -0.637 31.218 31.823 0.053 0.000 1.318 115 V HN 0.542 nan 8.190 nan 0.000 0.603 123 F N 0.768 120.696 119.950 -0.037 0.000 2.525 123 F HA 0.866 5.393 4.527 -0.000 0.000 0.346 123 F C 0.938 176.724 175.800 -0.023 0.000 1.072 123 F CA -0.458 57.522 58.000 -0.033 0.000 1.033 123 F CB 0.999 39.973 39.000 -0.044 0.000 1.324 123 F HN 0.166 nan 8.300 nan 0.000 0.491 124 A N 0.266 123.201 122.820 0.191 0.000 2.336 124 A HA 0.640 4.960 4.320 -0.000 0.000 0.278 124 A C 1.262 178.898 177.584 0.088 0.000 1.371 124 A CA 0.257 52.355 52.037 0.101 0.000 0.842 124 A CB -0.622 18.421 19.000 0.072 0.000 1.363 124 A HN 0.892 nan 8.150 nan 0.000 0.517 125 A N -1.415 121.440 122.820 0.059 0.000 1.855 125 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 125 A C 0.749 178.355 177.584 0.035 0.000 1.191 125 A CA 1.845 53.908 52.037 0.043 0.000 0.613 125 A CB -0.207 18.817 19.000 0.040 0.000 0.829 125 A HN 0.716 nan 8.150 nan 0.000 0.442 126 D N -1.796 118.631 120.400 0.045 0.000 2.620 126 D HA 0.401 5.041 4.640 -0.000 0.000 0.252 126 D C -0.658 175.661 176.300 0.031 0.000 1.207 126 D CA -0.209 53.816 54.000 0.041 0.000 0.884 126 D CB 1.834 42.683 40.800 0.083 0.000 1.262 126 D HN 0.140 nan 8.370 nan 0.000 0.552 127 E N 1.918 122.119 120.200 0.001 0.000 2.481 127 E HA 0.111 4.461 4.350 -0.000 0.000 0.198 127 E C 0.173 176.729 176.600 -0.073 0.000 1.027 127 E CA -0.019 56.381 56.400 -0.000 0.000 0.900 127 E CB 0.365 30.092 29.700 0.045 0.000 0.993 127 E HN 0.300 nan 8.360 nan 0.000 0.482 128 R N 0.625 121.037 120.500 -0.146 0.000 2.734 128 R HA 0.120 4.460 4.340 -0.000 0.000 0.266 128 R C -0.465 175.582 176.300 -0.422 0.000 1.044 128 R CA 0.381 56.274 56.100 -0.344 0.000 1.128 128 R CB 0.333 30.277 30.300 -0.593 0.000 1.010 128 R HN 0.003 nan 8.270 nan 0.000 0.461 129 D N 1.312 121.456 120.400 -0.428 0.000 2.462 129 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 129 D C -0.451 175.614 176.300 -0.391 0.000 1.122 129 D CA -0.432 53.392 54.000 -0.293 0.000 0.864 129 D CB 0.472 41.202 40.800 -0.117 0.000 1.098 129 D HN 0.321 nan 8.370 nan 0.000 0.541 130 F N 1.273 121.188 119.950 -0.059 0.000 2.797 130 F HA 0.042 4.569 4.527 -0.000 0.000 0.302 130 F C 2.615 178.323 175.800 -0.153 0.000 1.130 130 F CA 0.532 58.422 58.000 -0.183 0.000 1.387 130 F CB -0.323 38.591 39.000 -0.144 0.000 1.107 130 F HN 0.441 nan 8.300 nan 0.000 0.577 131 T N -2.005 112.561 114.554 0.021 0.000 2.881 131 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 131 T C 1.976 176.640 174.700 -0.060 0.000 1.068 131 T CA 1.109 63.209 62.100 0.000 0.000 1.131 131 T CB -0.650 68.216 68.868 -0.002 0.000 0.871 131 T HN 0.349 nan 8.240 nan 0.000 0.479 132 L N 0.290 121.443 121.223 -0.117 0.000 2.083 132 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 132 L C 3.119 179.821 176.870 -0.280 0.000 1.083 132 L CA 1.029 55.750 54.840 -0.198 0.000 0.752 132 L CB -0.804 41.109 42.059 -0.243 0.000 0.899 132 L HN 0.414 nan 8.230 nan 0.000 0.433 133 C N -0.276 118.855 119.300 -0.282 0.000 2.446 133 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 133 C C 3.156 178.015 174.990 -0.219 0.000 1.275 133 C CA 0.514 59.330 59.018 -0.335 0.000 1.727 133 C CB -1.073 26.517 27.740 -0.250 0.000 2.010 133 C HN 0.606 nan 8.230 nan 0.000 0.486 134 A N 0.996 123.809 122.820 -0.012 0.000 1.940 134 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 134 A C 1.755 179.361 177.584 0.037 0.000 1.176 134 A CA 2.247 54.360 52.037 0.126 0.000 0.631 134 A CB -0.582 18.465 19.000 0.077 0.000 0.814 134 A HN 0.532 nan 8.150 nan 0.000 0.446 135 D N -0.615 119.737 120.400 -0.081 0.000 2.144 135 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 135 D C 2.018 178.189 176.300 -0.214 0.000 0.978 135 D CA 1.179 55.113 54.000 -0.109 0.000 0.833 135 D CB -0.323 40.404 40.800 -0.121 0.000 0.961 135 D HN 0.480 nan 8.370 nan 0.000 0.470 136 M N -0.558 118.777 119.600 -0.442 0.000 2.117 136 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 136 M C 1.897 177.981 176.300 -0.360 0.000 1.065 136 M CA 1.054 55.894 55.300 -0.767 0.000 1.114 136 M CB -0.224 31.749 32.600 -1.045 0.000 1.361 136 M HN -0.037 nan 8.290 nan 0.000 0.408 137 F N 0.641 120.504 119.950 -0.145 0.000 2.126 137 F HA -0.223 4.303 4.527 -0.000 0.000 0.299 137 F C 2.518 178.309 175.800 -0.015 0.000 1.096 137 F CA 1.563 59.534 58.000 -0.048 0.000 1.255 137 F CB -0.823 38.152 39.000 -0.041 0.000 0.997 137 F HN 0.089 nan 8.300 nan 0.000 0.479 138 K N 0.557 121.057 120.400 0.166 0.000 2.026 138 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 138 K C 2.035 178.695 176.600 0.101 0.000 1.048 138 K CA 1.281 57.632 56.287 0.107 0.000 0.929 138 K CB -0.395 32.144 32.500 0.065 0.000 0.713 138 K HN 0.238 nan 8.250 nan 0.000 0.439 139 L N 0.891 122.167 121.223 0.088 0.000 2.353 139 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 139 L C 1.787 178.773 176.870 0.195 0.000 1.133 139 L CA 0.650 55.581 54.840 0.152 0.000 0.798 139 L CB -0.127 42.076 42.059 0.240 0.000 0.922 139 L HN 0.266 nan 8.230 nan 0.000 0.445 140 L N -0.558 120.780 121.223 0.191 0.000 2.592 140 L HA 0.191 4.531 4.340 -0.000 0.000 0.227 140 L C 1.259 178.220 176.870 0.151 0.000 1.127 140 L CA 0.253 55.213 54.840 0.200 0.000 0.884 140 L CB -0.205 41.996 42.059 0.236 0.000 1.065 140 L HN 0.404 nan 8.230 nan 0.000 0.457 141 G N 0.973 109.850 108.800 0.129 0.000 2.246 141 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 141 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 141 G C -0.103 174.852 174.900 0.092 0.000 1.055 141 G CA 0.098 45.255 45.100 0.095 0.000 0.851 141 G HN 0.133 nan 8.290 nan 0.000 0.500 142 V N 0.002 119.989 119.914 0.122 0.000 2.435 142 V HA 0.597 4.717 4.120 -0.000 0.000 0.290 142 V C 0.782 176.888 176.094 0.020 0.000 1.030 142 V CA 0.033 62.383 62.300 0.083 0.000 0.881 142 V CB 1.814 33.728 31.823 0.151 0.000 0.983 142 V HN 0.429 nan 8.190 nan 0.000 0.445 143 N N 3.183 121.868 118.700 -0.025 0.000 2.830 143 N HA 0.121 4.861 4.740 -0.000 0.000 0.232 143 N C 0.438 175.880 175.510 -0.113 0.000 1.062 143 N CA 0.102 53.124 53.050 -0.048 0.000 1.204 143 N CB 0.397 38.880 38.487 -0.007 0.000 1.589 143 N HN 0.698 nan 8.380 nan 0.000 0.604 144 E N 0.304 120.455 120.200 -0.081 0.000 2.344 144 E HA 0.247 4.597 4.350 -0.000 0.000 0.270 144 E C -1.024 175.484 176.600 -0.153 0.000 1.021 144 E CA -0.039 56.302 56.400 -0.100 0.000 0.887 144 E CB 1.414 31.084 29.700 -0.050 0.000 0.997 144 E HN 0.067 nan 8.360 nan 0.000 0.429 145 V N 4.352 124.149 119.914 -0.196 0.000 2.656 145 V HA 0.311 4.431 4.120 -0.000 0.000 0.307 145 V C -0.365 175.640 176.094 -0.149 0.000 1.051 145 V CA -0.824 61.332 62.300 -0.240 0.000 0.893 145 V CB 1.940 33.484 31.823 -0.464 0.000 0.999 145 V HN 0.619 nan 8.190 nan 0.000 0.426 146 R N 3.742 124.180 120.500 -0.104 0.000 2.233 146 R HA 0.482 4.822 4.340 -0.000 0.000 0.334 146 R C -0.897 175.371 176.300 -0.053 0.000 1.037 146 R CA -0.660 55.403 56.100 -0.063 0.000 0.920 146 R CB 1.213 31.491 30.300 -0.037 0.000 1.137 146 R HN 0.494 nan 8.270 nan 0.000 0.492 147 L N 4.216 125.405 121.223 -0.057 0.000 2.319 147 L HA 0.210 4.550 4.340 -0.000 0.000 0.280 147 L C -0.460 176.399 176.870 -0.018 0.000 1.099 147 L CA -0.065 54.754 54.840 -0.036 0.000 0.828 147 L CB 0.720 42.747 42.059 -0.053 0.000 1.150 147 L HN 0.554 nan 8.230 nan 0.000 0.442 148 L N 5.759 126.983 121.223 0.002 0.000 2.363 148 L HA 0.375 4.715 4.340 -0.000 0.000 0.286 148 L C 0.151 177.023 176.870 0.004 0.000 1.106 148 L CA 0.225 55.068 54.840 0.005 0.000 0.859 148 L CB 0.259 42.328 42.059 0.016 0.000 1.223 148 L HN 0.767 nan 8.230 nan 0.000 0.446 149 T N 1.220 115.771 114.554 -0.005 0.000 2.893 149 T HA 0.207 4.557 4.350 -0.000 0.000 0.337 149 T C 0.039 174.733 174.700 -0.009 0.000 1.587 149 T CA -0.612 61.483 62.100 -0.009 0.000 1.066 149 T CB 1.133 69.983 68.868 -0.030 0.000 1.414 149 T HN 0.613 nan 8.240 nan 0.000 0.488 150 N N 1.324 120.020 118.700 -0.005 0.000 2.220 150 N HA 0.152 4.891 4.740 -0.000 0.000 0.195 150 N C -0.197 175.307 175.510 -0.010 0.000 1.123 150 N CA -0.216 52.832 53.050 -0.004 0.000 0.874 150 N CB 0.293 38.782 38.487 0.003 0.000 0.995 150 N HN 0.410 nan 8.380 nan 0.000 0.498 151 N N 1.675 120.365 118.700 -0.018 0.000 2.457 151 N HA 0.165 4.905 4.740 -0.000 0.000 0.250 151 N C -1.731 173.759 175.510 -0.033 0.000 0.982 151 N CA -2.215 50.822 53.050 -0.023 0.000 0.941 151 N CB 1.340 39.812 38.487 -0.026 0.000 1.120 151 N HN -0.098 nan 8.380 nan 0.000 0.505 152 P HA -0.152 nan 4.420 nan 0.000 0.220 152 P C 0.311 177.589 177.300 -0.037 0.000 1.148 152 P CA 1.223 64.305 63.100 -0.030 0.000 0.803 152 P CB 0.359 32.046 31.700 -0.022 0.000 0.782 153 K N -0.012 120.368 120.400 -0.033 0.000 2.283 153 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 153 K C 2.186 178.751 176.600 -0.058 0.000 1.048 153 K CA 0.957 57.224 56.287 -0.034 0.000 0.948 153 K CB -0.134 32.354 32.500 -0.020 0.000 0.742 153 K HN 0.002 nan 8.250 nan 0.000 0.458 154 K N 1.187 121.539 120.400 -0.079 0.000 2.062 154 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 154 K C 1.770 178.279 176.600 -0.151 0.000 1.051 154 K CA 0.886 57.088 56.287 -0.142 0.000 0.941 154 K CB -0.117 32.296 32.500 -0.146 0.000 0.719 154 K HN -0.124 nan 8.250 nan 0.000 0.440 155 V N 1.568 121.420 119.914 -0.104 0.000 2.332 155 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 155 V C 1.910 177.955 176.094 -0.081 0.000 1.055 155 V CA 2.222 64.467 62.300 -0.091 0.000 1.038 155 V CB -0.582 31.202 31.823 -0.065 0.000 0.651 155 V HN 0.405 nan 8.190 nan 0.000 0.450 156 E N 0.179 120.340 120.200 -0.064 0.000 2.085 156 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 156 E C 2.149 178.721 176.600 -0.047 0.000 0.994 156 E CA 1.641 58.014 56.400 -0.045 0.000 0.801 156 E CB -0.256 29.425 29.700 -0.031 0.000 0.743 156 E HN 0.576 nan 8.360 nan 0.000 0.453 157 I N 0.891 121.420 120.570 -0.069 0.000 2.233 157 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 157 I C 2.359 178.425 176.117 -0.085 0.000 1.093 157 I CA 0.946 62.209 61.300 -0.061 0.000 1.380 157 I CB -0.202 37.742 38.000 -0.094 0.000 1.067 157 I HN 0.089 nan 8.210 nan 0.000 0.413 158 L N 0.409 121.525 121.223 -0.178 0.000 2.093 158 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 158 L C 2.858 179.692 176.870 -0.060 0.000 1.085 158 L CA 1.875 56.621 54.840 -0.157 0.000 0.755 158 L CB -1.052 40.880 42.059 -0.212 0.000 0.904 158 L HN 0.442 nan 8.230 nan 0.000 0.435 159 T N -3.740 110.777 114.554 -0.061 0.000 2.821 159 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 159 T C 1.782 176.470 174.700 -0.019 0.000 1.046 159 T CA 0.788 62.863 62.100 -0.042 0.000 1.139 159 T CB -0.202 68.638 68.868 -0.045 0.000 0.871 159 T HN 0.163 nan 8.240 nan 0.000 0.454 160 E N 2.087 122.279 120.200 -0.013 0.000 2.085 160 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 160 E C 2.297 178.912 176.600 0.024 0.000 0.994 160 E CA 1.379 57.783 56.400 0.006 0.000 0.801 160 E CB -0.584 29.124 29.700 0.013 0.000 0.743 160 E HN 0.666 nan 8.360 nan 0.000 0.453 161 A N -0.520 122.325 122.820 0.041 0.000 2.239 161 A HA 0.155 4.475 4.320 -0.000 0.000 0.209 161 A C 1.517 179.128 177.584 0.045 0.000 1.171 161 A CA 1.335 53.412 52.037 0.067 0.000 0.768 161 A CB -0.363 18.719 19.000 0.137 0.000 0.790 161 A HN 0.370 nan 8.150 nan 0.000 0.478 162 G N -1.377 107.438 108.800 0.025 0.000 2.148 162 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.203 162 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.203 162 G C -0.017 174.891 174.900 0.014 0.000 0.993 162 G CA -0.036 45.075 45.100 0.019 0.000 0.661 162 G HN 0.433 nan 8.290 nan 0.000 0.518 163 I N 1.196 121.768 120.570 0.004 0.000 2.315 163 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 163 I C 0.549 176.617 176.117 -0.082 0.000 1.006 163 I CA -0.834 60.446 61.300 -0.034 0.000 1.265 163 I CB 1.310 39.297 38.000 -0.023 0.000 1.387 163 I HN 0.060 nan 8.210 nan 0.000 0.475 164 N N 7.764 126.399 118.700 -0.108 0.000 2.971 164 N HA 0.168 4.908 4.740 -0.000 0.000 0.294 164 N C -0.386 175.047 175.510 -0.127 0.000 1.210 164 N CA 0.005 52.996 53.050 -0.099 0.000 1.157 164 N CB -0.219 38.219 38.487 -0.082 0.000 1.450 164 N HN 0.450 nan 8.380 nan 0.000 0.527 165 I N 1.745 122.245 120.570 -0.116 0.000 2.436 165 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 165 I C 1.361 177.429 176.117 -0.082 0.000 1.083 165 I CA -0.369 60.863 61.300 -0.115 0.000 1.372 165 I CB 0.933 38.873 38.000 -0.100 0.000 1.408 165 I HN 0.240 nan 8.210 nan 0.000 0.516 166 V N 1.880 121.747 119.914 -0.078 0.000 3.578 166 V HA 0.391 4.511 4.120 -0.000 0.000 0.290 166 V C 0.337 176.403 176.094 -0.046 0.000 1.376 166 V CA 0.227 62.494 62.300 -0.056 0.000 1.083 166 V CB -0.321 31.472 31.823 -0.050 0.000 0.911 166 V HN 0.868 nan 8.190 nan 0.000 0.433 167 E N 0.579 120.748 120.200 -0.052 0.000 2.431 167 E HA 0.372 4.722 4.350 -0.000 0.000 0.287 167 E C -1.333 175.242 176.600 -0.042 0.000 1.032 167 E CA -0.667 55.709 56.400 -0.040 0.000 0.839 167 E CB 2.234 31.914 29.700 -0.033 0.000 1.218 167 E HN 0.397 nan 8.360 nan 0.000 0.424 168 R N 2.744 123.224 120.500 -0.034 0.000 2.407 168 R HA 0.574 4.913 4.340 -0.000 0.000 0.303 168 R C -1.439 174.847 176.300 -0.023 0.000 0.981 168 R CA -0.455 55.626 56.100 -0.032 0.000 0.905 168 R CB 1.431 31.713 30.300 -0.031 0.000 1.099 168 R HN 0.201 nan 8.270 nan 0.000 0.459 169 V N 6.948 126.850 119.914 -0.020 0.000 2.409 169 V HA 0.328 4.447 4.120 -0.000 0.000 0.290 169 V C -2.236 173.853 176.094 -0.008 0.000 1.017 169 V CA -2.268 60.024 62.300 -0.013 0.000 0.841 169 V CB 1.695 33.511 31.823 -0.012 0.000 1.003 169 V HN 0.845 nan 8.190 nan 0.000 0.426 170 P HA 0.001 nan 4.420 nan 0.000 0.261 170 P C -0.604 176.697 177.300 0.002 0.000 1.173 170 P CA -0.056 63.043 63.100 -0.002 0.000 0.760 170 P CB 0.401 32.101 31.700 -0.001 0.000 0.783 171 L N 5.913 127.140 121.223 0.007 0.000 2.259 171 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 171 L C -0.531 176.350 176.870 0.019 0.000 1.051 171 L CA -0.169 54.679 54.840 0.014 0.000 0.824 171 L CB -0.405 41.668 42.059 0.024 0.000 1.206 171 L HN 0.247 nan 8.230 nan 0.000 0.429 172 I N 6.244 126.824 120.570 0.017 0.000 2.452 172 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 172 I C 0.051 176.190 176.117 0.037 0.000 1.079 172 I CA -0.376 60.937 61.300 0.023 0.000 1.387 172 I CB 0.805 38.816 38.000 0.019 0.000 1.404 172 I HN 0.462 nan 8.210 nan 0.000 0.522 173 V N 3.326 123.265 119.914 0.041 0.000 2.769 173 V HA 1.091 5.210 4.120 -0.000 0.000 0.312 173 V C 0.126 176.254 176.094 0.057 0.000 1.058 173 V CA -0.331 62.007 62.300 0.064 0.000 0.952 173 V CB 1.389 33.251 31.823 0.065 0.000 1.019 173 V HN 0.913 nan 8.190 nan 0.000 0.445 174 G N 0.000 108.850 108.800 0.084 0.000 5.446 174 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 174 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 174 G CA 0.000 nan 45.100 nan 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925