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 2ov9_1_D DATA FIRST_RESID 15 DATA SEQUENCE GTVLTSPPXG SAVDRATDAA RRVVDALLRT DRGNANLERV AEELNSIAGH DATA SEQUENCE LEEHAPAVAE RLIDXWNGEG VTRHDPVTGP ENALAPPVVL EGLSDGSVRG DATA SEQUENCE TVTLTIPYQG PPGHVHGGVS ALLLDHVLGV ANAWGGKAGX TAQLSTRYHR DATA SEQUENCE PTPLFEPLTL TGKLXSVDGR KITTAGDIRT ADGQVCVSVE GLFV 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.835 174.900 -0.108 0.000 0.946 15 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 16 T N 1.641 116.060 114.554 -0.226 0.000 2.791 16 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 16 T C 0.483 175.024 174.700 -0.264 0.000 0.999 16 T CA -0.407 61.568 62.100 -0.209 0.000 0.952 16 T CB 1.585 70.345 68.868 -0.181 0.000 0.938 16 T HN 0.567 nan 8.240 nan 0.000 0.444 17 V N 5.680 125.501 119.914 -0.156 0.000 2.509 17 V HA 0.032 4.152 4.120 -0.000 0.000 0.297 17 V C 1.223 177.231 176.094 -0.143 0.000 1.014 17 V CA 0.577 62.794 62.300 -0.139 0.000 1.127 17 V CB -0.121 31.652 31.823 -0.083 0.000 0.925 17 V HN 0.858 nan 8.190 nan 0.000 0.480 18 L N 3.702 124.823 121.223 -0.171 0.000 2.470 18 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 18 L C 1.404 178.226 176.870 -0.080 0.000 1.071 18 L CA 0.389 55.144 54.840 -0.142 0.000 0.850 18 L CB 0.061 41.995 42.059 -0.208 0.000 1.040 18 L HN 0.821 nan 8.230 nan 0.000 0.475 19 T N -2.389 112.120 114.554 -0.075 0.000 2.881 19 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 19 T C 0.238 174.916 174.700 -0.037 0.000 0.982 19 T CA -0.576 61.497 62.100 -0.045 0.000 0.989 19 T CB 1.580 70.424 68.868 -0.041 0.000 1.058 19 T HN -0.044 nan 8.240 nan 0.000 0.529 20 S N 3.386 119.072 115.700 -0.024 0.000 2.415 20 S HA 0.372 4.842 4.470 -0.000 0.000 0.313 20 S C -2.235 172.355 174.600 -0.016 0.000 1.067 20 S CA -1.004 57.186 58.200 -0.015 0.000 1.099 20 S CB 0.068 63.267 63.200 -0.003 0.000 0.991 20 S HN 0.650 nan 8.310 nan 0.000 0.491 21 P HA 0.261 nan 4.420 nan 0.000 0.272 21 P C -2.240 175.054 177.300 -0.009 0.000 1.223 21 P CA -1.199 61.890 63.100 -0.018 0.000 0.784 21 P CB -0.446 31.241 31.700 -0.021 0.000 0.923 25 S N 1.533 117.237 115.700 0.006 0.000 2.890 25 S HA 0.285 4.755 4.470 -0.000 0.000 0.349 25 S C 1.321 175.924 174.600 0.005 0.000 1.211 25 S CA 1.838 60.042 58.200 0.007 0.000 0.988 25 S CB 0.055 63.262 63.200 0.011 0.000 0.666 25 S HN 2.350 nan 8.310 nan 0.000 0.472 26 A N 2.289 125.111 122.820 0.003 0.000 5.097 26 A HA -0.220 4.099 4.320 -0.000 0.000 0.282 26 A C 1.593 179.181 177.584 0.007 0.000 2.143 26 A CA 0.913 52.953 52.037 0.005 0.000 0.716 26 A CB -1.866 17.133 19.000 -0.000 0.000 1.159 26 A HN 1.597 nan 8.150 nan 0.000 0.342 27 V N 0.722 120.644 119.914 0.013 0.000 2.667 27 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 27 V C 1.905 178.009 176.094 0.017 0.000 1.065 27 V CA 3.188 65.498 62.300 0.018 0.000 1.083 27 V CB -0.853 30.985 31.823 0.025 0.000 0.692 27 V HN 0.712 nan 8.190 nan 0.000 0.468 28 D N -0.143 120.265 120.400 0.014 0.000 2.123 28 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 28 D C 2.392 178.698 176.300 0.010 0.000 0.976 28 D CA 1.073 55.081 54.000 0.013 0.000 0.831 28 D CB -0.213 40.593 40.800 0.011 0.000 0.974 28 D HN 0.400 nan 8.370 nan 0.000 0.469 29 R N 0.601 121.105 120.500 0.007 0.000 2.081 29 R HA -0.032 4.307 4.340 -0.000 0.000 0.235 29 R C 2.221 178.523 176.300 0.003 0.000 1.131 29 R CA 1.274 57.376 56.100 0.004 0.000 0.960 29 R CB -0.250 30.050 30.300 -0.000 0.000 0.856 29 R HN 0.099 nan 8.270 nan 0.000 0.436 30 A N 0.323 123.145 122.820 0.003 0.000 1.902 30 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 30 A C 2.151 179.740 177.584 0.010 0.000 1.181 30 A CA 1.911 53.949 52.037 0.003 0.000 0.623 30 A CB -0.743 18.258 19.000 0.003 0.000 0.818 30 A HN 0.281 nan 8.150 nan 0.000 0.443 31 T N -0.092 114.471 114.554 0.015 0.000 2.777 31 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 31 T C 1.608 176.320 174.700 0.020 0.000 1.040 31 T CA 1.403 63.514 62.100 0.020 0.000 1.141 31 T CB -0.380 68.502 68.868 0.024 0.000 0.868 31 T HN 0.413 nan 8.240 nan 0.000 0.444 32 D N 1.195 121.606 120.400 0.018 0.000 2.123 32 D HA -0.036 4.604 4.640 -0.000 0.000 0.196 32 D C 2.347 178.658 176.300 0.017 0.000 0.992 32 D CA 1.278 55.289 54.000 0.019 0.000 0.833 32 D CB -0.385 40.424 40.800 0.015 0.000 0.954 32 D HN 0.377 nan 8.370 nan 0.000 0.455 33 A N 0.791 123.617 122.820 0.011 0.000 1.902 33 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 33 A C 2.318 179.907 177.584 0.009 0.000 1.181 33 A CA 2.317 54.358 52.037 0.007 0.000 0.623 33 A CB -0.713 18.288 19.000 0.000 0.000 0.818 33 A HN 0.251 nan 8.150 nan 0.000 0.443 34 A N -0.211 122.615 122.820 0.011 0.000 1.933 34 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 34 A C 2.223 179.815 177.584 0.014 0.000 1.175 34 A CA 1.509 53.552 52.037 0.011 0.000 0.628 34 A CB -0.476 18.532 19.000 0.014 0.000 0.814 34 A HN 0.558 nan 8.150 nan 0.000 0.444 35 R N -1.024 119.489 120.500 0.022 0.000 2.105 35 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 35 R C 2.504 178.821 176.300 0.028 0.000 1.135 35 R CA 1.585 57.704 56.100 0.032 0.000 0.967 35 R CB -0.313 30.017 30.300 0.051 0.000 0.861 35 R HN 0.572 nan 8.270 nan 0.000 0.442 36 R N 0.651 121.166 120.500 0.024 0.000 2.081 36 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 36 R C 2.102 178.410 176.300 0.012 0.000 1.131 36 R CA 1.422 57.534 56.100 0.020 0.000 0.960 36 R CB -0.140 30.169 30.300 0.015 0.000 0.856 36 R HN 0.050 nan 8.270 nan 0.000 0.436 37 V N 0.188 120.107 119.914 0.007 0.000 2.295 37 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 37 V C 2.391 178.484 176.094 -0.002 0.000 1.049 37 V CA 1.688 63.989 62.300 0.002 0.000 1.024 37 V CB -0.338 31.486 31.823 0.000 0.000 0.648 37 V HN 0.191 nan 8.190 nan 0.000 0.447 38 V N 0.405 120.315 119.914 -0.005 0.000 2.282 38 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 38 V C 2.412 178.493 176.094 -0.021 0.000 1.057 38 V CA 2.555 64.843 62.300 -0.021 0.000 1.032 38 V CB -0.675 31.128 31.823 -0.033 0.000 0.645 38 V HN 0.701 nan 8.190 nan 0.000 0.447 39 D N -0.082 120.316 120.400 -0.003 0.000 2.084 39 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 39 D C 2.186 178.494 176.300 0.013 0.000 0.990 39 D CA 1.686 55.694 54.000 0.014 0.000 0.826 39 D CB 0.154 40.980 40.800 0.042 0.000 0.971 39 D HN 0.405 nan 8.370 nan 0.000 0.453 40 A N 1.014 123.839 122.820 0.009 0.000 1.940 40 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 40 A C 2.554 180.139 177.584 0.002 0.000 1.176 40 A CA 0.856 52.896 52.037 0.005 0.000 0.631 40 A CB -0.808 18.194 19.000 0.003 0.000 0.814 40 A HN 0.348 nan 8.150 nan 0.000 0.446 41 L N -0.849 120.373 121.223 -0.002 0.000 2.131 41 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 41 L C 2.343 179.211 176.870 -0.003 0.000 1.092 41 L CA 0.947 55.784 54.840 -0.005 0.000 0.759 41 L CB -0.394 41.660 42.059 -0.009 0.000 0.903 41 L HN 0.381 nan 8.230 nan 0.000 0.435 42 L N -0.871 120.351 121.223 -0.002 0.000 2.376 42 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 42 L C 2.266 179.143 176.870 0.013 0.000 1.133 42 L CA 0.904 55.746 54.840 0.004 0.000 0.816 42 L CB -0.199 41.864 42.059 0.005 0.000 0.933 42 L HN 0.214 nan 8.230 nan 0.000 0.449 43 R N -2.075 118.432 120.500 0.011 0.000 2.404 43 R HA 0.131 4.471 4.340 -0.000 0.000 0.237 43 R C 0.764 177.066 176.300 0.003 0.000 0.907 43 R CA -0.039 56.067 56.100 0.009 0.000 1.063 43 R CB 0.641 30.946 30.300 0.007 0.000 1.134 43 R HN 0.048 nan 8.270 nan 0.000 0.529 44 T N 0.396 114.951 114.554 0.002 0.000 2.874 44 T HA 0.040 4.390 4.350 -0.000 0.000 0.281 44 T C -0.614 174.086 174.700 -0.000 0.000 0.994 44 T CA -0.497 61.602 62.100 -0.000 0.000 1.015 44 T CB 1.172 70.039 68.868 -0.001 0.000 1.028 44 T HN -0.074 nan 8.240 nan 0.000 0.523 45 D N 1.230 121.630 120.400 -0.001 0.000 2.339 45 D HA 0.144 4.784 4.640 -0.000 0.000 0.256 45 D C 1.198 177.498 176.300 -0.001 0.000 1.214 45 D CA 0.050 54.049 54.000 -0.001 0.000 0.877 45 D CB 0.645 41.444 40.800 -0.002 0.000 1.111 45 D HN 0.440 nan 8.370 nan 0.000 0.478 46 R N 2.260 122.760 120.500 0.000 0.000 2.189 46 R HA 0.004 4.344 4.340 -0.000 0.000 0.223 46 R C 1.760 178.060 176.300 -0.000 0.000 1.092 46 R CA 0.977 57.077 56.100 0.000 0.000 0.989 46 R CB 0.170 30.470 30.300 0.001 0.000 0.876 46 R HN 0.444 nan 8.270 nan 0.000 0.457 47 G N 0.494 109.294 108.800 -0.000 0.000 3.088 47 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.212 47 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.212 47 G C 0.030 174.929 174.900 -0.001 0.000 1.173 47 G CA -0.435 44.665 45.100 -0.000 0.000 0.779 47 G HN 0.111 nan 8.290 nan 0.000 0.540 48 N N 1.224 119.924 118.700 -0.001 0.000 2.405 48 N HA 0.341 5.081 4.740 -0.000 0.000 0.260 48 N C 1.487 176.996 175.510 -0.001 0.000 1.152 48 N CA 0.264 53.313 53.050 -0.001 0.000 0.948 48 N CB 1.320 39.806 38.487 -0.002 0.000 1.111 48 N HN -0.001 nan 8.380 nan 0.000 0.485 49 A N 4.290 127.109 122.820 -0.001 0.000 1.978 49 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 49 A C 1.695 179.278 177.584 -0.001 0.000 1.170 49 A CA 1.630 53.667 52.037 -0.001 0.000 0.636 49 A CB -0.612 18.387 19.000 -0.001 0.000 0.810 49 A HN 0.863 nan 8.150 nan 0.000 0.448 50 N N -0.029 118.671 118.700 -0.001 0.000 2.443 50 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 50 N C 1.305 176.814 175.510 -0.001 0.000 1.037 50 N CA 0.815 53.864 53.050 -0.002 0.000 0.896 50 N CB -0.399 38.086 38.487 -0.002 0.000 0.959 50 N HN 0.510 nan 8.380 nan 0.000 0.442 51 L N 0.807 122.029 121.223 -0.001 0.000 2.189 51 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 51 L C 2.452 179.321 176.870 -0.001 0.000 1.097 51 L CA 1.162 56.001 54.840 -0.001 0.000 0.764 51 L CB -0.387 41.672 42.059 -0.001 0.000 0.900 51 L HN 0.366 nan 8.230 nan 0.000 0.436 52 E N 0.468 120.668 120.200 -0.000 0.000 2.038 52 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 52 E C 2.305 178.905 176.600 0.001 0.000 1.000 52 E CA 1.492 57.892 56.400 0.000 0.000 0.803 52 E CB 0.044 29.744 29.700 0.000 0.000 0.750 52 E HN 0.180 nan 8.360 nan 0.000 0.448 53 R N 0.370 120.871 120.500 0.000 0.000 2.081 53 R HA -0.105 4.234 4.340 -0.000 0.000 0.235 53 R C 2.239 178.539 176.300 -0.000 0.000 1.131 53 R CA 1.467 57.567 56.100 0.000 0.000 0.960 53 R CB -0.837 29.462 30.300 -0.001 0.000 0.856 53 R HN 0.147 nan 8.270 nan 0.000 0.436 54 V N 0.826 120.739 119.914 -0.001 0.000 2.332 54 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 54 V C 2.352 178.446 176.094 0.000 0.000 1.055 54 V CA 2.044 64.343 62.300 -0.001 0.000 1.038 54 V CB -1.004 30.818 31.823 -0.002 0.000 0.651 54 V HN 0.552 nan 8.190 nan 0.000 0.450 55 A N -0.534 122.286 122.820 0.001 0.000 1.902 55 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 55 A C 2.161 179.748 177.584 0.005 0.000 1.181 55 A CA 1.879 53.917 52.037 0.002 0.000 0.623 55 A CB -0.486 18.515 19.000 0.002 0.000 0.818 55 A HN 0.633 nan 8.150 nan 0.000 0.443 56 E N -0.264 119.939 120.200 0.004 0.000 2.058 56 E HA -0.228 4.121 4.350 -0.000 0.000 0.194 56 E C 2.041 178.645 176.600 0.007 0.000 0.997 56 E CA 1.508 57.911 56.400 0.006 0.000 0.801 56 E CB -0.205 29.498 29.700 0.005 0.000 0.746 56 E HN 0.743 nan 8.360 nan 0.000 0.450 57 E N 0.667 120.870 120.200 0.004 0.000 2.047 57 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 57 E C 2.294 178.896 176.600 0.004 0.000 0.987 57 E CA 0.732 57.133 56.400 0.002 0.000 0.799 57 E CB -0.098 29.600 29.700 -0.004 0.000 0.752 57 E HN 0.215 nan 8.360 nan 0.000 0.449 58 L N 0.953 122.178 121.223 0.004 0.000 2.042 58 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 58 L C 2.030 178.909 176.870 0.015 0.000 1.076 58 L CA 1.361 56.205 54.840 0.007 0.000 0.749 58 L CB -0.494 41.568 42.059 0.005 0.000 0.893 58 L HN 0.166 nan 8.230 nan 0.000 0.432 59 N N -1.094 117.615 118.700 0.015 0.000 2.188 59 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 59 N C 2.041 177.570 175.510 0.031 0.000 1.018 59 N CA 1.217 54.280 53.050 0.021 0.000 0.858 59 N CB -0.026 38.471 38.487 0.017 0.000 0.989 59 N HN 0.158 nan 8.380 nan 0.000 0.426 60 S N 0.615 116.332 115.700 0.030 0.000 2.356 60 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 60 S C 1.839 176.478 174.600 0.064 0.000 1.032 60 S CA 0.825 59.050 58.200 0.042 0.000 1.005 60 S CB -0.246 62.970 63.200 0.028 0.000 0.867 60 S HN 0.217 nan 8.310 nan 0.000 0.449 61 I N 1.720 122.315 120.570 0.041 0.000 2.163 61 I HA -0.183 3.986 4.170 -0.000 0.000 0.243 61 I C 2.863 179.031 176.117 0.085 0.000 1.085 61 I CA 1.177 62.503 61.300 0.045 0.000 1.347 61 I CB -0.614 37.391 38.000 0.008 0.000 1.044 61 I HN 0.402 nan 8.210 nan 0.000 0.408 62 A N 1.011 123.867 122.820 0.061 0.000 1.883 62 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 62 A C 2.463 180.093 177.584 0.077 0.000 1.186 62 A CA 2.128 54.201 52.037 0.060 0.000 0.624 62 A CB -1.613 17.410 19.000 0.039 0.000 0.822 62 A HN 0.474 nan 8.150 nan 0.000 0.444 63 G N -1.348 107.498 108.800 0.077 0.000 2.476 63 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 63 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 63 G C 1.630 176.598 174.900 0.114 0.000 1.164 63 G CA 1.354 46.500 45.100 0.078 0.000 0.768 63 G HN 0.741 nan 8.290 nan 0.000 0.560 64 H N 0.791 119.904 119.070 0.071 0.000 2.319 64 H HA -0.000 4.555 4.556 -0.000 0.000 0.299 64 H C 2.672 178.107 175.328 0.179 0.000 1.092 64 H CA 1.609 57.732 56.048 0.125 0.000 1.302 64 H CB -0.214 29.569 29.762 0.034 0.000 1.373 64 H HN 0.310 nan 8.280 nan 0.000 0.497 65 L N 0.451 121.798 121.223 0.206 0.000 2.083 65 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 65 L C 2.596 179.518 176.870 0.087 0.000 1.083 65 L CA 1.401 56.329 54.840 0.145 0.000 0.752 65 L CB -0.344 41.785 42.059 0.117 0.000 0.899 65 L HN 0.311 nan 8.230 nan 0.000 0.433 66 E N -0.397 119.841 120.200 0.063 0.000 2.152 66 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 66 E C 2.007 178.605 176.600 -0.004 0.000 0.983 66 E CA 0.654 57.072 56.400 0.029 0.000 0.818 66 E CB 0.124 29.837 29.700 0.023 0.000 0.758 66 E HN 0.345 nan 8.360 nan 0.000 0.467 67 E N 0.108 120.295 120.200 -0.021 0.000 2.358 67 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 67 E C 0.159 176.596 176.600 -0.272 0.000 1.010 67 E CA 0.721 57.043 56.400 -0.131 0.000 0.856 67 E CB 0.042 29.649 29.700 -0.156 0.000 0.795 67 E HN 0.357 nan 8.360 nan 0.000 0.504 68 H N -0.139 118.837 119.070 -0.157 0.000 2.423 68 H HA 0.457 5.012 4.556 -0.000 0.000 0.227 68 H C -0.358 174.937 175.328 -0.056 0.000 1.596 68 H CA -0.147 55.824 56.048 -0.127 0.000 1.207 68 H CB 0.272 29.922 29.762 -0.186 0.000 1.595 68 H HN 0.012 nan 8.280 nan 0.000 0.534 69 A N 2.091 124.915 122.820 0.006 0.000 2.295 69 A HA 0.555 4.875 4.320 -0.000 0.000 0.318 69 A C -1.762 175.828 177.584 0.009 0.000 1.134 69 A CA -1.463 50.584 52.037 0.016 0.000 0.827 69 A CB 0.374 19.374 19.000 0.000 0.000 1.136 69 A HN 0.345 nan 8.150 nan 0.000 0.493 70 P HA 0.329 nan 4.420 nan 0.000 0.274 70 P C 0.727 178.029 177.300 0.002 0.000 1.237 70 P CA 0.214 63.322 63.100 0.014 0.000 0.793 70 P CB 1.113 32.824 31.700 0.019 0.000 0.977 71 A N 1.765 124.585 122.820 -0.000 0.000 1.978 71 A HA -0.035 4.284 4.320 -0.000 0.000 0.220 71 A C 1.058 178.641 177.584 -0.002 0.000 1.170 71 A CA 1.522 53.556 52.037 -0.005 0.000 0.636 71 A CB -0.593 18.405 19.000 -0.004 0.000 0.810 71 A HN 0.459 nan 8.150 nan 0.000 0.448 72 V N -1.140 118.776 119.914 0.003 0.000 2.656 72 V HA 0.670 4.789 4.120 -0.000 0.000 0.307 72 V C 0.034 176.132 176.094 0.006 0.000 1.051 72 V CA -0.708 61.595 62.300 0.004 0.000 0.893 72 V CB 1.342 33.168 31.823 0.005 0.000 0.999 72 V HN 0.696 nan 8.190 nan 0.000 0.426 73 A N 5.188 128.011 122.820 0.004 0.000 2.477 73 A HA 0.370 4.690 4.320 -0.000 0.000 0.246 73 A C 0.368 177.957 177.584 0.009 0.000 1.078 73 A CA -0.098 51.942 52.037 0.005 0.000 0.770 73 A CB 0.005 19.005 19.000 -0.001 0.000 1.011 73 A HN 0.892 nan 8.150 nan 0.000 0.494 74 E N 1.420 121.629 120.200 0.014 0.000 2.414 74 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 74 E C -0.013 176.597 176.600 0.017 0.000 1.000 74 E CA 0.216 56.629 56.400 0.020 0.000 0.914 74 E CB 0.523 30.241 29.700 0.030 0.000 0.948 74 E HN 0.522 nan 8.360 nan 0.000 0.444 75 R N 2.248 122.762 120.500 0.023 0.000 2.590 75 R HA 0.198 4.538 4.340 -0.000 0.000 0.274 75 R C -0.052 176.271 176.300 0.038 0.000 1.061 75 R CA -0.066 56.048 56.100 0.024 0.000 1.081 75 R CB 0.405 30.722 30.300 0.028 0.000 0.984 75 R HN 0.313 nan 8.270 nan 0.000 0.448 76 L N 3.481 124.722 121.223 0.030 0.000 2.334 76 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 76 L C -0.187 176.759 176.870 0.128 0.000 1.036 76 L CA -1.052 53.822 54.840 0.058 0.000 0.807 76 L CB 1.277 43.270 42.059 -0.110 0.000 1.231 76 L HN 0.334 nan 8.230 nan 0.000 0.438 77 I N 1.760 122.459 120.570 0.216 0.000 2.325 77 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 77 I C 0.200 176.456 176.117 0.233 0.000 1.019 77 I CA 0.002 61.403 61.300 0.168 0.000 1.302 77 I CB 0.613 38.677 38.000 0.106 0.000 1.401 77 I HN 0.563 nan 8.210 nan 0.000 0.485 81 N N 0.655 119.479 118.700 0.207 0.000 2.282 81 N HA 0.268 5.008 4.740 -0.000 0.000 0.240 81 N C 1.261 176.807 175.510 0.060 0.000 1.182 81 N CA 0.925 54.055 53.050 0.133 0.000 0.874 81 N CB 0.800 39.374 38.487 0.146 0.000 1.126 81 N HN 0.158 nan 8.380 nan 0.000 0.516 82 G N 1.383 110.189 108.800 0.010 0.000 2.141 82 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 82 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 82 G C 0.505 175.393 174.900 -0.020 0.000 0.982 82 G CA 0.137 45.225 45.100 -0.021 0.000 0.662 82 G HN 0.486 nan 8.290 nan 0.000 0.527 83 E N -0.153 120.040 120.200 -0.011 0.000 2.478 83 E HA 0.428 4.778 4.350 -0.000 0.000 0.194 83 E C 1.419 178.012 176.600 -0.012 0.000 1.045 83 E CA 0.570 56.972 56.400 0.003 0.000 0.868 83 E CB 0.323 30.044 29.700 0.035 0.000 0.885 83 E HN 1.454 nan 8.360 nan 0.000 0.505 84 G N 0.085 108.857 108.800 -0.046 0.000 2.353 84 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.615 84 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.615 84 G C -0.742 174.100 174.900 -0.096 0.000 1.280 84 G CA -0.832 44.240 45.100 -0.047 0.000 1.000 84 G HN -0.008 nan 8.290 nan 0.000 0.516 85 V N 1.471 121.338 119.914 -0.080 0.000 2.637 85 V HA 0.461 4.581 4.120 -0.000 0.000 0.296 85 V C 1.595 177.637 176.094 -0.086 0.000 1.046 85 V CA 0.468 62.699 62.300 -0.115 0.000 1.066 85 V CB 0.868 32.648 31.823 -0.071 0.000 0.968 85 V HN 1.396 nan 8.190 nan 0.000 0.483 86 T N 2.467 116.946 114.554 -0.125 0.000 2.900 86 T HA 0.207 4.557 4.350 -0.000 0.000 0.307 86 T C 0.658 175.312 174.700 -0.076 0.000 1.065 86 T CA -0.351 61.685 62.100 -0.106 0.000 1.105 86 T CB 0.902 69.628 68.868 -0.236 0.000 0.979 86 T HN 0.738 nan 8.240 nan 0.000 0.544 87 R N 0.179 120.653 120.500 -0.043 0.000 2.509 87 R HA 0.104 4.443 4.340 -0.000 0.000 0.297 87 R C 1.302 177.614 176.300 0.020 0.000 0.951 87 R CA -0.289 55.809 56.100 -0.003 0.000 1.103 87 R CB 0.171 30.500 30.300 0.048 0.000 1.283 87 R HN 0.966 nan 8.270 nan 0.000 0.534 88 H N -1.409 117.701 119.070 0.067 0.000 2.755 88 H HA 0.124 4.680 4.556 -0.000 0.000 0.273 88 H C -0.664 174.701 175.328 0.062 0.000 1.055 88 H CA -0.486 55.600 56.048 0.063 0.000 1.191 88 H CB 0.263 30.071 29.762 0.078 0.000 1.536 88 H HN 0.186 nan 8.280 nan 0.000 0.529 89 D N 2.654 122.926 120.400 -0.215 0.000 2.329 89 D HA 0.054 4.694 4.640 -0.000 0.000 0.246 89 D C -1.913 174.343 176.300 -0.074 0.000 1.111 89 D CA -1.740 52.189 54.000 -0.118 0.000 0.941 89 D CB 2.252 42.930 40.800 -0.204 0.000 1.169 89 D HN 0.063 nan 8.370 nan 0.000 0.441 90 P HA 0.012 nan 4.420 nan 0.000 0.256 90 P C 0.819 178.089 177.300 -0.051 0.000 1.335 90 P CA 0.036 63.133 63.100 -0.005 0.000 0.808 90 P CB 0.379 32.104 31.700 0.042 0.000 1.305 91 V N -0.286 119.513 119.914 -0.192 0.000 3.013 91 V HA 0.014 4.133 4.120 -0.000 0.000 0.238 91 V C 2.266 178.237 176.094 -0.205 0.000 1.161 91 V CA 1.975 64.143 62.300 -0.221 0.000 1.170 91 V CB -0.327 31.296 31.823 -0.333 0.000 0.917 91 V HN 0.264 nan 8.190 nan 0.000 0.478 92 T N -2.182 112.213 114.554 -0.265 0.000 3.004 92 T HA 0.262 4.611 4.350 -0.000 0.000 0.266 92 T C 1.057 175.702 174.700 -0.091 0.000 0.986 92 T CA 0.517 62.527 62.100 -0.151 0.000 0.902 92 T CB 0.250 69.043 68.868 -0.126 0.000 1.118 92 T HN 0.370 nan 8.240 nan 0.000 0.522 93 G N 3.671 112.419 108.800 -0.087 0.000 2.356 93 G HA2 0.430 4.390 3.960 -0.000 0.000 0.273 93 G HA3 0.430 4.390 3.960 -0.000 0.000 0.273 93 G C -1.044 173.854 174.900 -0.004 0.000 1.213 93 G CA -1.085 43.995 45.100 -0.033 0.000 0.955 93 G HN 0.150 nan 8.290 nan 0.000 0.454 94 P HA -0.042 nan 4.420 nan 0.000 0.223 94 P C 0.693 178.006 177.300 0.022 0.000 1.151 94 P CA 0.978 64.084 63.100 0.010 0.000 0.787 94 P CB 0.600 32.305 31.700 0.008 0.000 0.788 95 E N -1.124 119.095 120.200 0.032 0.000 2.476 95 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 95 E C 0.445 177.071 176.600 0.043 0.000 1.029 95 E CA -0.089 56.334 56.400 0.038 0.000 0.896 95 E CB -0.384 29.343 29.700 0.045 0.000 1.012 95 E HN 0.075 nan 8.360 nan 0.000 0.475 96 N N 0.637 119.362 118.700 0.042 0.000 2.485 96 N HA 0.191 4.930 4.740 -0.000 0.000 0.243 96 N C 0.142 175.678 175.510 0.043 0.000 0.987 96 N CA -0.117 52.961 53.050 0.046 0.000 0.940 96 N CB 1.297 39.814 38.487 0.049 0.000 1.122 96 N HN 0.036 nan 8.380 nan 0.000 0.509 97 A N 3.561 126.406 122.820 0.041 0.000 2.209 97 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 97 A C 1.512 179.130 177.584 0.057 0.000 1.158 97 A CA 0.571 52.634 52.037 0.043 0.000 0.742 97 A CB -0.080 18.938 19.000 0.030 0.000 0.790 97 A HN 0.586 nan 8.150 nan 0.000 0.472 98 L N -0.876 120.383 121.223 0.060 0.000 2.341 98 L HA 0.211 4.551 4.340 -0.000 0.000 0.214 98 L C 1.537 178.511 176.870 0.173 0.000 1.115 98 L CA 0.646 55.536 54.840 0.083 0.000 0.820 98 L CB -0.797 41.296 42.059 0.057 0.000 0.944 98 L HN 0.327 nan 8.230 nan 0.000 0.452 99 A N -0.367 122.519 122.820 0.111 0.000 2.401 99 A HA 0.407 4.727 4.320 -0.000 0.000 0.259 99 A C -1.345 176.299 177.584 0.100 0.000 1.103 99 A CA -0.984 51.096 52.037 0.072 0.000 0.789 99 A CB 0.018 19.017 19.000 -0.001 0.000 1.035 99 A HN 0.064 nan 8.150 nan 0.000 0.491 100 P HA -0.131 nan 4.420 nan 0.000 0.217 100 P C -1.858 175.455 177.300 0.020 0.000 1.158 100 P CA 1.625 64.714 63.100 -0.018 0.000 0.887 100 P CB -1.052 30.520 31.700 -0.212 0.000 0.792 101 P HA 0.136 nan 4.420 nan 0.000 0.285 101 P C -0.711 176.551 177.300 -0.063 0.000 1.269 101 P CA -0.241 62.835 63.100 -0.040 0.000 0.844 101 P CB 1.098 32.780 31.700 -0.029 0.000 1.094 102 V N 1.611 121.477 119.914 -0.081 0.000 2.465 102 V HA 0.170 4.289 4.120 -0.000 0.000 0.279 102 V C 0.458 176.518 176.094 -0.056 0.000 1.045 102 V CA -0.549 61.709 62.300 -0.071 0.000 0.938 102 V CB 1.423 33.204 31.823 -0.071 0.000 0.986 102 V HN 0.241 nan 8.190 nan 0.000 0.467 103 V N 6.736 126.619 119.914 -0.052 0.000 2.383 103 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 103 V C -0.113 175.942 176.094 -0.066 0.000 1.036 103 V CA -0.354 61.913 62.300 -0.055 0.000 0.889 103 V CB 1.217 33.010 31.823 -0.051 0.000 0.985 103 V HN 0.613 nan 8.190 nan 0.000 0.459 104 L N 5.764 126.940 121.223 -0.078 0.000 2.341 104 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 104 L C 0.087 176.854 176.870 -0.173 0.000 1.005 104 L CA -0.463 54.311 54.840 -0.110 0.000 0.818 104 L CB 1.799 43.803 42.059 -0.091 0.000 1.259 104 L HN 0.755 nan 8.230 nan 0.000 0.418 105 E N 1.513 121.585 120.200 -0.214 0.000 2.235 105 E HA 0.722 5.072 4.350 -0.000 0.000 0.265 105 E C -0.440 175.857 176.600 -0.504 0.000 0.940 105 E CA -1.079 55.133 56.400 -0.313 0.000 0.819 105 E CB 2.032 31.597 29.700 -0.225 0.000 1.206 105 E HN 0.571 nan 8.360 nan 0.000 0.409 106 G N 1.929 110.211 108.800 -0.864 0.000 2.368 106 G HA2 0.501 4.460 3.960 -0.000 0.000 0.320 106 G HA3 0.501 4.460 3.960 -0.000 0.000 0.320 106 G C -0.485 174.020 174.900 -0.658 0.000 1.158 106 G CA -0.780 43.410 45.100 -1.516 0.000 0.912 106 G HN 0.360 nan 8.290 nan 0.000 0.456 107 L N 1.740 122.881 121.223 -0.138 0.000 2.360 107 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 107 L C 1.879 178.977 176.870 0.379 0.000 1.057 107 L CA -0.775 54.140 54.840 0.125 0.000 0.803 107 L CB 1.868 43.960 42.059 0.055 0.000 1.207 107 L HN 0.702 nan 8.230 nan 0.000 0.445 108 S N -0.716 115.126 115.700 0.237 0.000 2.442 108 S HA -0.185 4.285 4.470 -0.000 0.000 0.236 108 S C 1.122 175.792 174.600 0.117 0.000 1.007 108 S CA 1.090 59.401 58.200 0.184 0.000 0.965 108 S CB -0.500 62.762 63.200 0.103 0.000 0.773 108 S HN 0.868 nan 8.310 nan 0.000 0.504 109 D N 0.777 121.247 120.400 0.116 0.000 2.363 109 D HA 0.197 4.837 4.640 -0.000 0.000 0.226 109 D C 1.473 177.826 176.300 0.089 0.000 1.020 109 D CA 0.761 54.806 54.000 0.075 0.000 0.892 109 D CB -0.796 40.038 40.800 0.056 0.000 0.900 109 D HN 0.599 nan 8.370 nan 0.000 0.531 110 G N -0.160 108.754 108.800 0.190 0.000 2.194 110 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 110 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 110 G C 0.420 175.514 174.900 0.322 0.000 0.987 110 G CA 0.404 45.615 45.100 0.185 0.000 0.635 110 G HN 0.881 nan 8.290 nan 0.000 0.520 111 S N -0.651 115.182 115.700 0.222 0.000 2.603 111 S HA 0.736 5.206 4.470 -0.000 0.000 0.268 111 S C 0.126 174.766 174.600 0.066 0.000 1.317 111 S CA -0.022 58.256 58.200 0.129 0.000 1.012 111 S CB 2.464 65.698 63.200 0.056 0.000 0.926 111 S HN 1.062 nan 8.310 nan 0.000 0.539 112 V N 1.990 121.893 119.914 -0.019 0.000 2.715 112 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 112 V C 0.046 176.080 176.094 -0.101 0.000 1.054 112 V CA -0.828 61.386 62.300 -0.144 0.000 0.928 112 V CB 1.841 33.586 31.823 -0.131 0.000 1.007 112 V HN 1.006 nan 8.190 nan 0.000 0.437 113 R N 1.688 122.110 120.500 -0.130 0.000 2.604 113 R HA 0.708 5.048 4.340 -0.000 0.000 0.270 113 R C -0.888 175.359 176.300 -0.090 0.000 1.052 113 R CA -0.279 55.769 56.100 -0.087 0.000 0.902 113 R CB 2.353 32.609 30.300 -0.074 0.000 1.233 113 R HN 0.947 nan 8.270 nan 0.000 0.455 114 G N 0.767 109.530 108.800 -0.063 0.000 2.690 114 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 114 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 114 G C -1.519 173.354 174.900 -0.046 0.000 1.399 114 G CA -0.324 44.741 45.100 -0.058 0.000 0.890 114 G HN 0.378 nan 8.290 nan 0.000 0.485 115 T N 0.013 114.541 114.554 -0.044 0.000 2.841 115 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 115 T C -1.108 173.568 174.700 -0.040 0.000 0.991 115 T CA -0.517 61.561 62.100 -0.037 0.000 0.966 115 T CB 1.680 70.530 68.868 -0.030 0.000 0.962 115 T HN 0.818 nan 8.240 nan 0.000 0.438 116 V N 3.019 122.906 119.914 -0.044 0.000 2.888 116 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 116 V C -0.885 175.178 176.094 -0.051 0.000 1.114 116 V CA -0.377 61.888 62.300 -0.057 0.000 0.940 116 V CB 2.552 34.320 31.823 -0.091 0.000 1.021 116 V HN 0.939 nan 8.190 nan 0.000 0.426 117 T N 7.773 122.304 114.554 -0.038 0.000 2.756 117 T HA 0.571 4.920 4.350 -0.000 0.000 0.290 117 T C -0.312 174.368 174.700 -0.034 0.000 0.985 117 T CA -0.114 61.975 62.100 -0.018 0.000 0.955 117 T CB 0.701 69.585 68.868 0.026 0.000 0.930 117 T HN 0.505 nan 8.240 nan 0.000 0.451 118 L N 3.462 124.640 121.223 -0.075 0.000 2.379 118 L HA 0.637 4.976 4.340 -0.000 0.000 0.269 118 L C 1.090 177.941 176.870 -0.031 0.000 1.084 118 L CA -0.680 54.097 54.840 -0.104 0.000 0.802 118 L CB 1.404 43.357 42.059 -0.177 0.000 1.175 118 L HN 0.701 nan 8.230 nan 0.000 0.448 119 T N -2.324 112.330 114.554 0.167 0.000 2.910 119 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 119 T C 1.158 175.989 174.700 0.218 0.000 1.050 119 T CA -0.773 61.478 62.100 0.252 0.000 1.011 119 T CB 1.190 70.242 68.868 0.307 0.000 1.195 119 T HN 0.556 nan 8.240 nan 0.000 0.540 120 I N -2.207 118.512 120.570 0.249 0.000 2.454 120 I HA 0.110 4.280 4.170 -0.000 0.000 0.254 120 I C -1.134 174.994 176.117 0.020 0.000 1.156 120 I CA 0.345 61.735 61.300 0.151 0.000 1.433 120 I CB -1.961 36.171 38.000 0.219 0.000 1.082 120 I HN 0.366 nan 8.210 nan 0.000 0.432 121 P HA -0.139 nan 4.420 nan 0.000 0.222 121 P C 0.910 177.971 177.300 -0.398 0.000 1.147 121 P CA 1.517 64.433 63.100 -0.307 0.000 0.790 121 P CB -0.220 31.165 31.700 -0.524 0.000 0.780 122 Y N -1.169 119.132 120.300 0.002 0.000 2.490 122 Y HA 0.154 4.704 4.550 0.000 0.000 0.281 122 Y C 1.329 177.247 175.900 0.029 0.000 1.174 122 Y CA -0.262 57.839 58.100 0.001 0.000 1.295 122 Y CB -0.835 37.617 38.460 -0.013 0.000 1.062 122 Y HN 0.015 nan 8.280 nan 0.000 0.522 123 Q N 0.639 120.501 119.800 0.103 0.000 2.337 123 Q HA 0.324 4.663 4.340 -0.000 0.000 0.270 123 Q C 0.766 176.862 176.000 0.160 0.000 1.002 123 Q CA 0.399 56.258 55.803 0.093 0.000 0.888 123 Q CB 0.906 29.679 28.738 0.059 0.000 1.222 123 Q HN 0.486 nan 8.270 nan 0.000 0.400 124 G N 3.760 112.639 108.800 0.133 0.000 2.694 124 G HA2 0.304 4.264 3.960 -0.000 0.000 0.212 124 G HA3 0.304 4.264 3.960 -0.000 0.000 0.212 124 G C -2.259 172.644 174.900 0.005 0.000 2.030 124 G CA -0.427 44.698 45.100 0.043 0.000 0.731 124 G HN 0.567 nan 8.290 nan 0.000 0.795 125 P HA 0.266 nan 4.420 nan 0.000 0.266 125 P C -2.511 174.855 177.300 0.110 0.000 1.195 125 P CA -0.789 62.314 63.100 0.004 0.000 0.768 125 P CB 0.529 32.190 31.700 -0.065 0.000 0.838 126 P HA 0.008 nan 4.420 nan 0.000 0.261 126 P C 0.996 178.418 177.300 0.203 0.000 1.183 126 P CA 1.608 64.788 63.100 0.132 0.000 0.761 126 P CB -0.025 31.738 31.700 0.105 0.000 0.785 127 G N 1.573 110.426 108.800 0.088 0.000 2.176 127 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 127 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 127 G C -0.050 174.576 174.900 -0.457 0.000 0.979 127 G CA -0.149 44.893 45.100 -0.096 0.000 0.641 127 G HN 0.648 nan 8.290 nan 0.000 0.530 128 H N -1.449 117.581 119.070 -0.067 0.000 2.797 128 H HA 0.618 5.173 4.556 -0.000 0.000 0.372 128 H C 0.028 175.324 175.328 -0.053 0.000 1.168 128 H CA -0.583 55.424 56.048 -0.067 0.000 1.163 128 H CB 1.901 31.643 29.762 -0.032 0.000 1.778 128 H HN 0.194 nan 8.280 nan 0.000 0.551 129 V N 2.470 122.438 119.914 0.090 0.000 2.521 129 V HA -0.053 4.067 4.120 -0.000 0.000 0.286 129 V C 0.821 177.004 176.094 0.147 0.000 1.034 129 V CA -0.133 62.228 62.300 0.101 0.000 1.045 129 V CB -0.063 31.809 31.823 0.082 0.000 0.974 129 V HN 0.720 nan 8.190 nan 0.000 0.480 130 H N 3.698 122.812 119.070 0.073 0.000 3.094 130 H HA -0.042 4.513 4.556 -0.001 0.000 0.320 130 H C 1.456 176.821 175.328 0.061 0.000 1.000 130 H CA 1.003 57.081 56.048 0.050 0.000 1.413 130 H CB 1.216 31.011 29.762 0.054 0.000 1.405 130 H HN 0.802 nan 8.280 nan 0.000 0.586 131 G N 3.486 112.287 108.800 0.002 0.000 2.450 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 131 G C 1.644 176.722 174.900 0.298 0.000 1.130 131 G CA 0.617 45.749 45.100 0.052 0.000 0.760 131 G HN 0.701 nan 8.290 nan 0.000 0.557 132 G N 0.003 109.073 108.800 0.450 0.000 2.464 132 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.217 132 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.217 132 G C 1.693 176.709 174.900 0.193 0.000 1.138 132 G CA 0.930 46.200 45.100 0.284 0.000 0.793 132 G HN 0.316 nan 8.290 nan 0.000 0.539 133 V N 1.090 121.131 119.914 0.211 0.000 2.307 133 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 133 V C 3.082 179.261 176.094 0.143 0.000 1.045 133 V CA 2.157 64.553 62.300 0.161 0.000 1.024 133 V CB -0.459 31.487 31.823 0.204 0.000 0.651 133 V HN 0.346 nan 8.190 nan 0.000 0.449 134 S N 0.222 116.031 115.700 0.182 0.000 2.370 134 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 134 S C 2.215 176.892 174.600 0.128 0.000 1.033 134 S CA 1.515 59.804 58.200 0.149 0.000 1.011 134 S CB -0.508 62.818 63.200 0.209 0.000 0.852 134 S HN 0.659 nan 8.310 nan 0.000 0.457 135 A N 1.408 124.337 122.820 0.182 0.000 1.902 135 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 135 A C 2.137 179.793 177.584 0.119 0.000 1.181 135 A CA 1.573 53.696 52.037 0.144 0.000 0.623 135 A CB -0.749 18.363 19.000 0.186 0.000 0.818 135 A HN 0.447 nan 8.150 nan 0.000 0.443 136 L N -0.038 121.256 121.223 0.119 0.000 2.017 136 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 136 L C 2.251 179.195 176.870 0.123 0.000 1.073 136 L CA 1.804 56.712 54.840 0.113 0.000 0.745 136 L CB -0.607 41.509 42.059 0.095 0.000 0.894 136 L HN 0.397 nan 8.230 nan 0.000 0.432 137 L N -1.064 120.214 121.223 0.091 0.000 2.012 137 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 137 L C 2.656 179.592 176.870 0.110 0.000 1.073 137 L CA 1.657 56.542 54.840 0.075 0.000 0.748 137 L CB -0.716 41.355 42.059 0.021 0.000 0.891 137 L HN 0.344 nan 8.230 nan 0.000 0.431 138 L N -0.456 120.822 121.223 0.091 0.000 2.046 138 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 138 L C 2.511 179.460 176.870 0.131 0.000 1.077 138 L CA 1.316 56.208 54.840 0.086 0.000 0.747 138 L CB -0.646 41.442 42.059 0.049 0.000 0.896 138 L HN 0.416 nan 8.230 nan 0.000 0.432 139 D N -0.435 120.060 120.400 0.158 0.000 2.116 139 D HA -0.308 4.331 4.640 -0.000 0.000 0.193 139 D C 1.963 178.424 176.300 0.267 0.000 0.998 139 D CA 1.882 56.010 54.000 0.214 0.000 0.836 139 D CB 0.110 41.025 40.800 0.191 0.000 0.951 139 D HN 0.424 nan 8.370 nan 0.000 0.449 140 H N -0.245 118.927 119.070 0.170 0.000 2.357 140 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 140 H C 2.191 177.564 175.328 0.075 0.000 1.082 140 H CA 1.687 57.827 56.048 0.155 0.000 1.342 140 H CB -0.090 29.738 29.762 0.109 0.000 1.389 140 H HN -0.030 nan 8.280 nan 0.000 0.511 141 V N 0.735 120.714 119.914 0.108 0.000 2.407 141 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 141 V C 2.512 178.587 176.094 -0.032 0.000 1.055 141 V CA 1.731 64.043 62.300 0.021 0.000 1.049 141 V CB -0.579 31.267 31.823 0.038 0.000 0.662 141 V HN 0.431 nan 8.190 nan 0.000 0.455 142 L N 0.329 121.573 121.223 0.034 0.000 2.093 142 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 142 L C 2.707 179.472 176.870 -0.176 0.000 1.085 142 L CA 1.651 56.503 54.840 0.021 0.000 0.755 142 L CB -1.363 40.854 42.059 0.264 0.000 0.904 142 L HN 0.461 nan 8.230 nan 0.000 0.435 143 G N 0.290 109.005 108.800 -0.142 0.000 2.459 143 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.217 143 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.217 143 G C 1.600 176.236 174.900 -0.439 0.000 1.183 143 G CA 1.120 46.008 45.100 -0.354 0.000 0.776 143 G HN 0.185 nan 8.290 nan 0.000 0.552 144 V N 1.780 121.450 119.914 -0.408 0.000 2.287 144 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 144 V C 3.369 179.379 176.094 -0.140 0.000 1.053 144 V CA 2.098 64.233 62.300 -0.276 0.000 1.027 144 V CB -1.159 30.538 31.823 -0.210 0.000 0.646 144 V HN 0.503 nan 8.190 nan 0.000 0.447 145 A N 0.629 123.381 122.820 -0.114 0.000 1.917 145 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 145 A C 2.075 179.624 177.584 -0.058 0.000 1.182 145 A CA 2.423 54.442 52.037 -0.030 0.000 0.633 145 A CB -0.806 18.172 19.000 -0.037 0.000 0.819 145 A HN 0.609 nan 8.150 nan 0.000 0.448 146 N N 0.341 118.918 118.700 -0.205 0.000 2.069 146 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 146 N C 1.920 177.331 175.510 -0.165 0.000 1.031 146 N CA 1.789 54.691 53.050 -0.246 0.000 0.852 146 N CB -0.741 37.478 38.487 -0.447 0.000 1.018 146 N HN 0.486 nan 8.380 nan 0.000 0.423 147 A N 0.864 123.585 122.820 -0.166 0.000 1.883 147 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 147 A C 2.111 179.700 177.584 0.009 0.000 1.186 147 A CA 1.234 53.207 52.037 -0.107 0.000 0.624 147 A CB -1.201 17.712 19.000 -0.145 0.000 0.822 147 A HN 0.622 nan 8.150 nan 0.000 0.444 148 W N 0.721 121.932 121.300 -0.149 0.000 2.363 148 W HA -0.110 4.549 4.660 -0.000 0.000 0.296 148 W C 1.778 178.241 176.519 -0.094 0.000 1.212 148 W CA 1.115 58.395 57.345 -0.108 0.000 1.260 148 W CB -0.135 29.266 29.460 -0.098 0.000 1.131 148 W HN 0.381 nan 8.180 nan 0.000 0.530 149 G N 0.002 108.740 108.800 -0.104 0.000 2.956 149 G HA2 0.159 4.119 3.960 -0.000 0.000 0.207 149 G HA3 0.159 4.119 3.960 -0.000 0.000 0.207 149 G C 1.127 175.910 174.900 -0.194 0.000 1.162 149 G CA 0.379 45.361 45.100 -0.197 0.000 0.796 149 G HN 0.502 nan 8.290 nan 0.000 0.527 150 G N -0.203 108.488 108.800 -0.182 0.000 2.198 150 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 150 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 150 G C 0.245 175.080 174.900 -0.109 0.000 1.025 150 G CA 0.482 45.495 45.100 -0.145 0.000 0.769 150 G HN 0.483 nan 8.290 nan 0.000 0.507 151 K N -0.596 119.738 120.400 -0.111 0.000 2.385 151 K HA 0.875 5.194 4.320 -0.000 0.000 0.248 151 K C -0.351 176.179 176.600 -0.117 0.000 0.955 151 K CA -0.141 56.088 56.287 -0.097 0.000 0.816 151 K CB 2.419 34.862 32.500 -0.096 0.000 1.250 151 K HN 0.972 nan 8.250 nan 0.000 0.434 152 A N 0.730 123.503 122.820 -0.078 0.000 2.437 152 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 152 A C -0.497 177.100 177.584 0.020 0.000 1.038 152 A CA -0.380 51.614 52.037 -0.073 0.000 0.708 152 A CB 1.716 20.682 19.000 -0.056 0.000 1.251 152 A HN 0.690 nan 8.150 nan 0.000 0.409 156 A N 2.024 124.694 122.820 -0.249 0.000 1.963 156 A HA 0.527 4.847 4.320 -0.000 0.000 0.207 156 A C 0.711 178.204 177.584 -0.151 0.000 1.243 156 A CA 0.594 52.546 52.037 -0.141 0.000 0.728 156 A CB 0.336 19.284 19.000 -0.087 0.000 0.895 156 A HN 0.640 nan 8.150 nan 0.000 0.467 157 Q N -0.860 118.810 119.800 -0.215 0.000 2.353 157 Q HA 0.567 4.906 4.340 -0.000 0.000 0.275 157 Q C -2.536 173.350 176.000 -0.189 0.000 1.029 157 Q CA -0.612 55.098 55.803 -0.154 0.000 0.848 157 Q CB 2.103 30.785 28.738 -0.093 0.000 1.390 157 Q HN 0.381 nan 8.270 nan 0.000 0.401 158 L N 1.904 123.058 121.223 -0.115 0.000 2.446 158 L HA 0.541 4.880 4.340 -0.000 0.000 0.268 158 L C -1.670 175.183 176.870 -0.028 0.000 0.975 158 L CA 0.086 54.878 54.840 -0.080 0.000 0.848 158 L CB 2.191 44.213 42.059 -0.062 0.000 1.225 158 L HN 0.472 nan 8.230 nan 0.000 0.410 159 S N 2.683 118.373 115.700 -0.016 0.000 2.498 159 S HA 0.640 5.110 4.470 -0.000 0.000 0.324 159 S C -0.425 174.168 174.600 -0.012 0.000 1.071 159 S CA -0.486 57.712 58.200 -0.003 0.000 1.113 159 S CB 1.162 64.361 63.200 -0.001 0.000 0.976 159 S HN 0.673 nan 8.310 nan 0.000 0.462 160 T N 4.443 118.989 114.554 -0.012 0.000 2.794 160 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 160 T C -0.087 174.509 174.700 -0.174 0.000 0.987 160 T CA -0.758 61.277 62.100 -0.108 0.000 0.993 160 T CB 0.845 69.666 68.868 -0.077 0.000 0.939 160 T HN 0.399 nan 8.240 nan 0.000 0.449 161 R N 1.778 122.063 120.500 -0.358 0.000 2.561 161 R HA 0.425 4.765 4.340 -0.000 0.000 0.297 161 R C -1.423 174.442 176.300 -0.724 0.000 0.969 161 R CA -0.793 55.081 56.100 -0.377 0.000 0.879 161 R CB 1.806 31.947 30.300 -0.265 0.000 1.178 161 R HN 0.613 nan 8.270 nan 0.000 0.445 162 Y N 2.598 122.677 120.300 -0.369 0.000 2.369 162 Y HA 0.265 4.815 4.550 -0.000 0.000 0.337 162 Y C 1.145 176.846 175.900 -0.330 0.000 0.961 162 Y CA -0.476 57.463 58.100 -0.269 0.000 1.186 162 Y CB 1.014 39.396 38.460 -0.129 0.000 1.139 162 Y HN 0.614 nan 8.280 nan 0.000 0.494 163 H N 2.143 121.256 119.070 0.072 0.000 2.506 163 H HA 0.348 4.904 4.556 -0.000 0.000 0.289 163 H C 0.240 175.595 175.328 0.046 0.000 1.009 163 H CA 0.495 56.569 56.048 0.043 0.000 1.303 163 H CB 0.829 30.598 29.762 0.011 0.000 1.453 163 H HN 0.479 nan 8.280 nan 0.000 0.526 164 R N 0.334 120.935 120.500 0.168 0.000 2.707 164 R HA 0.346 4.685 4.340 -0.000 0.000 0.272 164 R C -2.886 173.472 176.300 0.098 0.000 1.011 164 R CA -1.895 54.271 56.100 0.109 0.000 0.893 164 R CB 1.940 32.300 30.300 0.100 0.000 1.233 164 R HN -0.033 nan 8.270 nan 0.000 0.464 165 P HA 0.020 nan 4.420 nan 0.000 0.267 165 P C -0.816 176.582 177.300 0.163 0.000 1.200 165 P CA 0.142 63.273 63.100 0.051 0.000 0.772 165 P CB 0.545 32.211 31.700 -0.056 0.000 0.855 166 T N 5.139 119.817 114.554 0.206 0.000 2.801 166 T HA 0.358 4.708 4.350 -0.000 0.000 0.306 166 T C -2.341 172.469 174.700 0.184 0.000 1.020 166 T CA -1.513 60.690 62.100 0.171 0.000 0.948 166 T CB 0.525 69.478 68.868 0.141 0.000 0.962 166 T HN 0.307 nan 8.240 nan 0.000 0.465 167 P HA 0.326 nan 4.420 nan 0.000 0.278 167 P C -0.265 176.919 177.300 -0.193 0.000 1.238 167 P CA -0.579 62.444 63.100 -0.128 0.000 0.794 167 P CB 1.117 32.766 31.700 -0.084 0.000 0.955 168 L N 2.678 123.664 121.223 -0.396 0.000 2.468 168 L HA 0.260 4.600 4.340 -0.000 0.000 0.254 168 L C 0.862 177.459 176.870 -0.456 0.000 1.171 168 L CA -0.395 54.070 54.840 -0.625 0.000 0.809 168 L CB -0.479 40.781 42.059 -1.332 0.000 1.155 168 L HN 0.370 nan 8.230 nan 0.000 0.473 169 F N -1.510 118.433 119.950 -0.012 0.000 2.914 169 F HA -0.251 4.275 4.527 -0.001 0.000 0.304 169 F C 0.525 176.315 175.800 -0.016 0.000 0.712 169 F CA 0.820 58.813 58.000 -0.012 0.000 1.211 169 F CB -2.344 36.645 39.000 -0.018 0.000 1.515 169 F HN 0.659 nan 8.300 nan 0.000 0.350 170 E N -0.529 119.721 120.200 0.083 0.000 2.416 170 E HA 0.710 5.060 4.350 -0.000 0.000 0.273 170 E C -3.183 173.428 176.600 0.018 0.000 0.935 170 E CA -2.715 53.717 56.400 0.054 0.000 0.784 170 E CB 2.503 32.228 29.700 0.042 0.000 1.301 170 E HN -0.171 nan 8.360 nan 0.000 0.454 171 P HA 0.123 nan 4.420 nan 0.000 0.271 171 P C -0.929 176.367 177.300 -0.006 0.000 1.226 171 P CA 0.150 63.250 63.100 -0.000 0.000 0.765 171 P CB 0.343 32.044 31.700 0.002 0.000 0.835 172 L N 2.899 124.112 121.223 -0.017 0.000 2.346 172 L HA 0.486 4.826 4.340 -0.000 0.000 0.276 172 L C 0.246 177.105 176.870 -0.020 0.000 1.006 172 L CA -0.558 54.272 54.840 -0.016 0.000 0.817 172 L CB 1.893 43.939 42.059 -0.022 0.000 1.272 172 L HN 0.208 nan 8.230 nan 0.000 0.421 173 T N 3.871 118.416 114.554 -0.014 0.000 2.767 173 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 173 T C -0.171 174.519 174.700 -0.017 0.000 0.973 173 T CA -0.468 61.621 62.100 -0.018 0.000 0.996 173 T CB 0.772 69.630 68.868 -0.016 0.000 0.927 173 T HN 0.283 nan 8.240 nan 0.000 0.456 174 L N 3.219 124.430 121.223 -0.021 0.000 2.287 174 L HA 0.618 4.958 4.340 -0.000 0.000 0.287 174 L C 0.135 176.995 176.870 -0.017 0.000 1.022 174 L CA -0.785 54.047 54.840 -0.014 0.000 0.814 174 L CB 1.167 43.218 42.059 -0.012 0.000 1.217 174 L HN 0.555 nan 8.230 nan 0.000 0.420 175 T N 1.389 115.937 114.554 -0.010 0.000 2.893 175 T HA 0.777 5.127 4.350 -0.000 0.000 0.291 175 T C -0.003 174.697 174.700 -0.000 0.000 1.028 175 T CA -0.698 61.395 62.100 -0.011 0.000 0.995 175 T CB 2.225 71.087 68.868 -0.010 0.000 1.051 175 T HN 0.819 nan 8.240 nan 0.000 0.470 176 G N 1.303 110.102 108.800 -0.002 0.000 2.696 176 G HA2 0.727 4.686 3.960 -0.000 0.000 0.295 176 G HA3 0.727 4.686 3.960 -0.000 0.000 0.295 176 G C -1.853 173.057 174.900 0.016 0.000 1.398 176 G CA -0.693 44.412 45.100 0.010 0.000 0.920 176 G HN 0.673 nan 8.290 nan 0.000 0.492 177 K N 1.163 121.576 120.400 0.022 0.000 2.570 177 K HA 0.350 4.670 4.320 -0.000 0.000 0.256 177 K C -0.992 175.616 176.600 0.015 0.000 0.939 177 K CA -0.772 55.533 56.287 0.029 0.000 0.833 177 K CB 2.527 35.048 32.500 0.035 0.000 1.318 177 K HN 0.466 nan 8.250 nan 0.000 0.433 181 V N 1.424 121.345 119.914 0.012 0.000 2.686 181 V HA 0.719 4.838 4.120 -0.000 0.000 0.306 181 V C -1.419 174.684 176.094 0.014 0.000 1.065 181 V CA -0.361 61.947 62.300 0.014 0.000 0.894 181 V CB 1.905 33.728 31.823 -0.001 0.000 1.004 181 V HN 1.042 nan 8.190 nan 0.000 0.424 182 D N 3.215 123.628 120.400 0.022 0.000 2.405 182 D HA 0.554 5.193 4.640 -0.000 0.000 0.264 182 D C 0.681 176.993 176.300 0.020 0.000 1.240 182 D CA 0.995 55.006 54.000 0.019 0.000 0.893 182 D CB 0.952 41.764 40.800 0.021 0.000 1.198 182 D HN 0.876 nan 8.370 nan 0.000 0.514 183 G N 3.777 112.586 108.800 0.015 0.000 2.602 183 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.310 183 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.310 183 G C 1.176 176.089 174.900 0.022 0.000 1.183 183 G CA 0.268 45.377 45.100 0.015 0.000 0.979 183 G HN 0.462 nan 8.290 nan 0.000 0.545 184 R N 1.327 121.844 120.500 0.028 0.000 2.236 184 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 184 R C 0.732 177.064 176.300 0.055 0.000 1.036 184 R CA 0.891 57.014 56.100 0.038 0.000 1.001 184 R CB -0.149 30.173 30.300 0.037 0.000 0.896 184 R HN 0.525 nan 8.270 nan 0.000 0.464 185 K N 1.435 121.865 120.400 0.050 0.000 2.284 185 K HA 0.330 4.650 4.320 -0.000 0.000 0.287 185 K C -0.265 176.382 176.600 0.077 0.000 1.081 185 K CA -0.030 56.296 56.287 0.065 0.000 0.910 185 K CB 1.080 33.608 32.500 0.047 0.000 1.088 185 K HN -0.088 nan 8.250 nan 0.000 0.478 186 I N 2.026 122.670 120.570 0.124 0.000 2.412 186 I HA 0.222 4.391 4.170 -0.000 0.000 0.296 186 I C -0.140 176.094 176.117 0.196 0.000 0.987 186 I CA -0.549 60.831 61.300 0.132 0.000 1.180 186 I CB 2.158 40.230 38.000 0.120 0.000 1.340 186 I HN 0.465 nan 8.210 nan 0.000 0.455 187 T N 3.604 118.242 114.554 0.139 0.000 2.812 187 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 187 T C -0.501 174.279 174.700 0.134 0.000 0.990 187 T CA -0.590 61.603 62.100 0.155 0.000 0.960 187 T CB 1.509 70.433 68.868 0.092 0.000 0.948 187 T HN 0.535 nan 8.240 nan 0.000 0.438 188 T N 2.076 116.749 114.554 0.199 0.000 2.886 188 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 188 T C -0.677 174.111 174.700 0.146 0.000 1.012 188 T CA -0.737 61.446 62.100 0.138 0.000 0.982 188 T CB 1.797 70.724 68.868 0.098 0.000 1.018 188 T HN 0.786 nan 8.240 nan 0.000 0.451 189 A N 1.542 124.413 122.820 0.085 0.000 2.423 189 A HA 1.073 5.393 4.320 -0.000 0.000 0.304 189 A C -0.078 177.537 177.584 0.052 0.000 1.104 189 A CA -0.625 51.454 52.037 0.070 0.000 0.757 189 A CB 1.924 20.954 19.000 0.050 0.000 1.313 189 A HN 1.261 nan 8.150 nan 0.000 0.423 190 G N -0.274 108.551 108.800 0.043 0.000 2.608 190 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 190 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 190 G C -2.158 172.753 174.900 0.018 0.000 1.425 190 G CA 0.033 45.151 45.100 0.029 0.000 0.787 190 G HN 1.249 nan 8.290 nan 0.000 0.484 191 D N -1.692 118.713 120.400 0.009 0.000 2.623 191 D HA 0.547 5.186 4.640 -0.000 0.000 0.241 191 D C -1.110 175.191 176.300 0.001 0.000 1.241 191 D CA -0.644 53.358 54.000 0.003 0.000 0.788 191 D CB 1.300 42.098 40.800 -0.004 0.000 1.413 191 D HN 0.489 nan 8.370 nan 0.000 0.429 192 I N 0.406 120.978 120.570 0.004 0.000 2.354 192 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 192 I C 0.042 176.166 176.117 0.011 0.000 0.989 192 I CA -0.681 60.622 61.300 0.006 0.000 1.188 192 I CB 1.178 39.185 38.000 0.011 0.000 1.342 192 I HN 0.108 nan 8.210 nan 0.000 0.457 193 R N 3.266 123.769 120.500 0.004 0.000 2.711 193 R HA 0.545 4.885 4.340 -0.000 0.000 0.284 193 R C -0.275 176.029 176.300 0.008 0.000 0.968 193 R CA -0.761 55.342 56.100 0.005 0.000 0.924 193 R CB 2.091 32.388 30.300 -0.004 0.000 1.162 193 R HN 0.643 nan 8.270 nan 0.000 0.465 194 T N -1.156 113.406 114.554 0.014 0.000 2.816 194 T HA 0.235 4.585 4.350 -0.000 0.000 0.282 194 T C 1.483 176.188 174.700 0.008 0.000 0.993 194 T CA -0.291 61.817 62.100 0.014 0.000 0.994 194 T CB 1.269 70.151 68.868 0.023 0.000 1.025 194 T HN 0.633 nan 8.240 nan 0.000 0.529 195 A N 1.184 124.008 122.820 0.007 0.000 2.032 195 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 195 A C 1.866 179.452 177.584 0.004 0.000 1.165 195 A CA 1.923 53.962 52.037 0.004 0.000 0.645 195 A CB -1.127 17.876 19.000 0.006 0.000 0.807 195 A HN 0.980 nan 8.150 nan 0.000 0.453 196 D N -2.236 118.168 120.400 0.007 0.000 2.363 196 D HA 0.243 4.883 4.640 -0.000 0.000 0.226 196 D C 1.221 177.522 176.300 0.002 0.000 1.020 196 D CA 1.061 55.065 54.000 0.005 0.000 0.892 196 D CB -0.652 40.153 40.800 0.009 0.000 0.900 196 D HN 0.869 nan 8.370 nan 0.000 0.531 197 G N -0.344 108.456 108.800 -0.000 0.000 2.195 197 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 197 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 197 G C 0.084 174.979 174.900 -0.008 0.000 0.984 197 G CA -0.037 45.060 45.100 -0.005 0.000 0.633 197 G HN 0.457 nan 8.290 nan 0.000 0.525 198 Q N 0.302 120.100 119.800 -0.002 0.000 2.332 198 Q HA 0.471 4.811 4.340 -0.000 0.000 0.263 198 Q C 0.217 176.215 176.000 -0.002 0.000 0.979 198 Q CA -0.255 55.545 55.803 -0.004 0.000 0.885 198 Q CB 2.115 30.858 28.738 0.009 0.000 1.218 198 Q HN 0.183 nan 8.270 nan 0.000 0.405 199 V N 2.839 122.739 119.914 -0.023 0.000 2.455 199 V HA -0.029 4.091 4.120 -0.000 0.000 0.273 199 V C 0.678 176.801 176.094 0.047 0.000 1.045 199 V CA -0.176 62.111 62.300 -0.022 0.000 0.976 199 V CB 0.816 32.566 31.823 -0.121 0.000 0.993 199 V HN 1.026 nan 8.190 nan 0.000 0.475 200 C N 4.378 123.724 119.300 0.077 0.000 2.541 200 C HA 0.263 4.723 4.460 -0.000 0.000 0.284 200 C C 0.737 175.815 174.990 0.146 0.000 1.341 200 C CA -0.096 58.993 59.018 0.117 0.000 1.732 200 C CB 0.063 27.859 27.740 0.093 0.000 2.126 200 C HN 0.615 nan 8.230 nan 0.000 0.505 201 V N 1.226 121.194 119.914 0.090 0.000 2.808 201 V HA 0.602 4.722 4.120 -0.000 0.000 0.308 201 V C -0.472 175.629 176.094 0.011 0.000 1.099 201 V CA -0.178 62.087 62.300 -0.058 0.000 0.920 201 V CB 1.996 33.698 31.823 -0.201 0.000 1.014 201 V HN 0.455 nan 8.190 nan 0.000 0.425 202 S N 2.763 118.472 115.700 0.016 0.000 2.634 202 S HA 0.936 5.406 4.470 -0.000 0.000 0.296 202 S C -1.076 173.503 174.600 -0.035 0.000 1.104 202 S CA -0.828 57.397 58.200 0.043 0.000 0.920 202 S CB 2.270 65.565 63.200 0.158 0.000 1.111 202 S HN 1.096 nan 8.310 nan 0.000 0.493 203 V N 0.275 120.188 119.914 -0.001 0.000 3.012 203 V HA 0.708 4.828 4.120 -0.000 0.000 0.307 203 V C -1.747 174.369 176.094 0.037 0.000 1.166 203 V CA -0.523 61.778 62.300 0.002 0.000 0.974 203 V CB 2.010 33.840 31.823 0.011 0.000 1.040 203 V HN 1.138 nan 8.190 nan 0.000 0.428 204 E N 3.210 123.432 120.200 0.037 0.000 2.241 204 E HA 0.705 5.055 4.350 -0.000 0.000 0.263 204 E C -0.519 176.112 176.600 0.053 0.000 0.882 204 E CA -0.439 55.996 56.400 0.058 0.000 0.769 204 E CB 1.846 31.572 29.700 0.044 0.000 1.185 204 E HN 0.991 nan 8.360 nan 0.000 0.415 205 G N 4.114 112.984 108.800 0.117 0.000 2.416 205 G HA2 0.562 4.522 3.960 -0.000 0.000 0.329 205 G HA3 0.562 4.522 3.960 -0.000 0.000 0.329 205 G C -0.800 174.124 174.900 0.040 0.000 1.173 205 G CA -0.636 44.486 45.100 0.035 0.000 0.929 205 G HN 0.455 nan 8.290 nan 0.000 0.475 206 L N 1.258 122.354 121.223 -0.212 0.000 2.313 206 L HA 0.601 4.941 4.340 -0.000 0.000 0.283 206 L C -0.916 175.763 176.870 -0.318 0.000 1.013 206 L CA -0.596 54.189 54.840 -0.091 0.000 0.816 206 L CB 1.502 43.529 42.059 -0.053 0.000 1.236 206 L HN 0.379 nan 8.230 nan 0.000 0.419 207 F N 1.488 121.464 119.950 0.043 0.000 2.593 207 F HA 0.743 5.270 4.527 -0.000 0.000 0.320 207 F C 0.170 175.997 175.800 0.045 0.000 1.060 207 F CA -0.894 57.140 58.000 0.057 0.000 0.940 207 F CB 2.226 41.270 39.000 0.074 0.000 1.268 207 F HN 0.048 nan 8.300 nan 0.000 0.475 208 V N 0.000 120.052 119.914 0.229 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 208 V CA 0.000 62.383 62.300 0.139 0.000 1.235 208 V CB 0.000 31.873 31.823 0.084 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556