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 2ob4_1_A DATA FIRST_RESID 9 DATA SEQUENCE SQKALLLELK GLQEEPVEGF RVTLVDEGDL YNWEVAIFGP PNTYYEGGYF DATA SEQUENCE KARLKFPIDY PYSPPAFRFL TKMWHPNIYE TGDVCISILH PPVXXXXXXX DATA SEQUENCE XXXXXXXXXQ NVRTILLSVI SLLNEPNTFS PANVDASVMY RKWKESKGKD DATA SEQUENCE REYTDIIRKQ VLGTKVDAER DGV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.672 174.600 0.120 0.000 1.055 9 S CA 0.000 58.309 58.200 0.182 0.000 1.107 9 S CB 0.000 63.273 63.200 0.122 0.000 0.593 10 Q N 1.210 121.063 119.800 0.088 0.000 2.172 10 Q HA -0.080 4.261 4.340 0.002 0.000 0.200 10 Q C 1.767 177.754 176.000 -0.022 0.000 0.964 10 Q CA 0.951 56.742 55.803 -0.020 0.000 0.855 10 Q CB -0.110 28.642 28.738 0.024 0.000 0.918 10 Q HN 0.568 nan 8.270 nan 0.000 0.444 11 K N 1.018 121.429 120.400 0.018 0.000 2.026 11 K HA -0.136 4.185 4.320 0.002 0.000 0.208 11 K C 2.098 178.706 176.600 0.013 0.000 1.048 11 K CA 1.151 57.447 56.287 0.014 0.000 0.929 11 K CB -0.114 32.401 32.500 0.026 0.000 0.713 11 K HN 0.146 nan 8.250 nan 0.000 0.439 12 A N 1.033 123.871 122.820 0.031 0.000 1.902 12 A HA -0.132 4.189 4.320 0.002 0.000 0.217 12 A C 2.095 179.712 177.584 0.055 0.000 1.181 12 A CA 1.364 53.428 52.037 0.044 0.000 0.623 12 A CB -0.568 18.468 19.000 0.059 0.000 0.818 12 A HN 0.320 nan 8.150 nan 0.000 0.443 13 L N -1.261 119.957 121.223 -0.008 0.000 2.109 13 L HA -0.097 4.245 4.340 0.002 0.000 0.207 13 L C 2.443 179.328 176.870 0.024 0.000 1.086 13 L CA 0.357 55.153 54.840 -0.074 0.000 0.760 13 L CB -0.392 41.482 42.059 -0.308 0.000 0.910 13 L HN 0.290 nan 8.230 nan 0.000 0.437 14 L N -0.550 120.653 121.223 -0.033 0.000 2.017 14 L HA -0.224 4.117 4.340 0.002 0.000 0.208 14 L C 2.365 179.221 176.870 -0.024 0.000 1.073 14 L CA 1.731 56.543 54.840 -0.047 0.000 0.745 14 L CB -0.839 41.194 42.059 -0.042 0.000 0.894 14 L HN 0.124 nan 8.230 nan 0.000 0.432 15 L N -0.661 120.563 121.223 0.001 0.000 2.079 15 L HA -0.213 4.129 4.340 0.002 0.000 0.210 15 L C 2.567 179.460 176.870 0.037 0.000 1.081 15 L CA 1.566 56.414 54.840 0.013 0.000 0.752 15 L CB -0.883 41.185 42.059 0.016 0.000 0.896 15 L HN 0.383 nan 8.230 nan 0.000 0.433 16 E N -0.953 119.296 120.200 0.082 0.000 2.076 16 E HA -0.159 4.192 4.350 0.002 0.000 0.190 16 E C 2.355 179.063 176.600 0.179 0.000 0.979 16 E CA 0.510 57.004 56.400 0.157 0.000 0.807 16 E CB -0.054 29.775 29.700 0.214 0.000 0.761 16 E HN 0.372 nan 8.360 nan 0.000 0.454 17 L N 1.072 122.350 121.223 0.091 0.000 1.970 17 L HA -0.255 4.086 4.340 0.002 0.000 0.212 17 L C 2.611 179.401 176.870 -0.133 0.000 1.071 17 L CA 1.936 56.636 54.840 -0.233 0.000 0.751 17 L CB -0.392 41.380 42.059 -0.477 0.000 0.889 17 L HN 0.138 nan 8.230 nan 0.000 0.432 18 K N -0.384 119.963 120.400 -0.089 0.000 2.020 18 K HA -0.214 4.107 4.320 0.002 0.000 0.212 18 K C 1.847 178.433 176.600 -0.024 0.000 1.050 18 K CA 1.862 58.114 56.287 -0.058 0.000 0.929 18 K CB -0.582 31.893 32.500 -0.043 0.000 0.714 18 K HN 0.446 nan 8.250 nan 0.000 0.443 19 G N 0.792 109.594 108.800 0.003 0.000 2.462 19 G HA2 -0.194 3.767 3.960 0.002 0.000 0.220 19 G HA3 -0.194 3.767 3.960 0.002 0.000 0.220 19 G C 1.287 176.206 174.900 0.031 0.000 1.121 19 G CA 0.731 45.843 45.100 0.021 0.000 0.758 19 G HN 0.232 nan 8.290 nan 0.000 0.559 20 L N -0.353 120.894 121.223 0.040 0.000 2.375 20 L HA 0.194 4.535 4.340 0.002 0.000 0.215 20 L C 2.746 179.634 176.870 0.030 0.000 1.108 20 L CA 0.940 55.813 54.840 0.056 0.000 0.830 20 L CB -0.067 42.059 42.059 0.112 0.000 0.959 20 L HN 0.244 nan 8.230 nan 0.000 0.457 21 Q N -1.043 118.752 119.800 -0.008 0.000 2.354 21 Q HA -0.051 4.291 4.340 0.002 0.000 0.203 21 Q C 1.617 177.615 176.000 -0.004 0.000 0.933 21 Q CA 0.579 56.373 55.803 -0.016 0.000 0.901 21 Q CB 0.288 28.993 28.738 -0.055 0.000 1.007 21 Q HN 0.532 nan 8.270 nan 0.000 0.495 22 E N 0.835 121.035 120.200 -0.001 0.000 2.140 22 E HA -0.022 4.329 4.350 0.002 0.000 0.191 22 E C -0.068 176.539 176.600 0.012 0.000 0.973 22 E CA 0.561 56.963 56.400 0.002 0.000 0.829 22 E CB 0.501 30.201 29.700 -0.000 0.000 0.781 22 E HN 0.185 nan 8.360 nan 0.000 0.466 23 E N 1.242 121.455 120.200 0.021 0.000 2.873 23 E HA 0.210 4.562 4.350 0.002 0.000 0.232 23 E C -2.587 174.039 176.600 0.044 0.000 1.123 23 E CA -1.819 54.598 56.400 0.029 0.000 0.809 23 E CB 1.585 31.300 29.700 0.025 0.000 1.366 23 E HN 0.011 nan 8.360 nan 0.000 0.400 24 P HA -0.018 nan 4.420 nan 0.000 0.269 24 P C -0.364 176.994 177.300 0.096 0.000 1.215 24 P CA -0.315 62.835 63.100 0.084 0.000 0.780 24 P CB 0.688 32.440 31.700 0.087 0.000 0.898 25 V N 2.164 122.154 119.914 0.125 0.000 2.555 25 V HA 0.035 4.157 4.120 0.002 0.000 0.286 25 V C 0.898 177.147 176.094 0.260 0.000 1.044 25 V CA -0.221 62.166 62.300 0.145 0.000 1.026 25 V CB 0.167 32.016 31.823 0.043 0.000 0.981 25 V HN 0.569 nan 8.190 nan 0.000 0.480 26 E N 3.508 123.837 120.200 0.215 0.000 2.383 26 E HA 0.310 4.661 4.350 0.002 0.000 0.257 26 E C 1.077 177.842 176.600 0.276 0.000 1.079 26 E CA 0.873 57.387 56.400 0.191 0.000 0.934 26 E CB -0.110 29.666 29.700 0.128 0.000 0.978 26 E HN 1.064 nan 8.360 nan 0.000 0.462 27 G N 4.045 112.970 108.800 0.207 0.000 2.134 27 G HA2 -0.243 3.718 3.960 0.002 0.000 0.209 27 G HA3 -0.243 3.718 3.960 0.002 0.000 0.209 27 G C -0.440 174.487 174.900 0.046 0.000 0.993 27 G CA -0.202 44.992 45.100 0.157 0.000 0.669 27 G HN 0.465 nan 8.290 nan 0.000 0.519 28 F N 0.185 120.302 119.950 0.278 0.000 2.588 28 F HA 0.660 5.187 4.527 0.001 0.000 0.318 28 F C 0.085 176.028 175.800 0.237 0.000 1.155 28 F CA -1.030 57.132 58.000 0.270 0.000 0.967 28 F CB 1.767 40.882 39.000 0.192 0.000 1.236 28 F HN -0.112 nan 8.300 nan 0.000 0.455 29 R N 3.155 123.901 120.500 0.410 0.000 2.409 29 R HA 0.635 4.977 4.340 0.002 0.000 0.313 29 R C -1.387 175.059 176.300 0.243 0.000 0.953 29 R CA -0.783 55.491 56.100 0.289 0.000 0.849 29 R CB 1.975 32.446 30.300 0.286 0.000 1.171 29 R HN 0.389 nan 8.270 nan 0.000 0.458 30 V N 2.907 122.928 119.914 0.179 0.000 2.435 30 V HA 0.544 4.666 4.120 0.002 0.000 0.290 30 V C 0.476 176.558 176.094 -0.021 0.000 1.030 30 V CA -0.489 61.889 62.300 0.131 0.000 0.881 30 V CB 1.722 33.659 31.823 0.191 0.000 0.983 30 V HN 0.944 nan 8.190 nan 0.000 0.445 31 T N 2.167 116.696 114.554 -0.042 0.000 2.865 31 T HA 0.720 5.071 4.350 0.002 0.000 0.294 31 T C -0.687 173.899 174.700 -0.190 0.000 1.119 31 T CA -0.848 61.178 62.100 -0.124 0.000 1.007 31 T CB 1.468 70.317 68.868 -0.032 0.000 1.225 31 T HN 0.304 nan 8.240 nan 0.000 0.515 32 L N 2.019 123.103 121.223 -0.231 0.000 2.371 32 L HA 0.302 4.643 4.340 0.002 0.000 0.272 32 L C 1.643 178.495 176.870 -0.030 0.000 1.124 32 L CA -0.766 53.976 54.840 -0.163 0.000 0.816 32 L CB 1.281 43.229 42.059 -0.185 0.000 1.129 32 L HN 0.623 nan 8.230 nan 0.000 0.448 33 V N 0.316 120.252 119.914 0.038 0.000 2.229 33 V HA -0.147 3.974 4.120 0.002 0.000 0.243 33 V C 0.650 176.761 176.094 0.028 0.000 1.042 33 V CA 1.539 63.867 62.300 0.045 0.000 1.000 33 V CB -0.238 31.627 31.823 0.070 0.000 0.637 33 V HN 0.792 nan 8.190 nan 0.000 0.446 34 D N -0.124 120.297 120.400 0.036 0.000 2.414 34 D HA 0.126 4.767 4.640 0.002 0.000 0.232 34 D C 1.166 177.472 176.300 0.010 0.000 1.070 34 D CA -0.366 53.649 54.000 0.025 0.000 0.839 34 D CB 1.468 42.291 40.800 0.039 0.000 1.079 34 D HN 0.549 nan 8.370 nan 0.000 0.521 35 E N 1.921 122.114 120.200 -0.012 0.000 2.455 35 E HA -0.127 4.224 4.350 0.002 0.000 0.202 35 E C 1.100 177.689 176.600 -0.020 0.000 1.045 35 E CA 0.540 56.919 56.400 -0.034 0.000 0.872 35 E CB -0.039 29.637 29.700 -0.042 0.000 0.792 35 E HN 0.439 nan 8.360 nan 0.000 0.542 36 G N 1.178 109.982 108.800 0.005 0.000 3.088 36 G HA2 -0.060 3.902 3.960 0.002 0.000 0.217 36 G HA3 -0.060 3.902 3.960 0.002 0.000 0.217 36 G C -0.379 174.548 174.900 0.046 0.000 1.159 36 G CA -0.046 45.066 45.100 0.019 0.000 0.760 36 G HN 0.149 nan 8.290 nan 0.000 0.550 37 D N 0.021 120.453 120.400 0.054 0.000 2.389 37 D HA 0.242 4.883 4.640 0.002 0.000 0.256 37 D C 1.241 177.600 176.300 0.098 0.000 1.239 37 D CA -0.601 53.466 54.000 0.112 0.000 0.925 37 D CB 0.865 41.746 40.800 0.135 0.000 1.145 37 D HN -0.065 nan 8.370 nan 0.000 0.542 38 L N 2.654 123.881 121.223 0.007 0.000 2.456 38 L HA -0.055 4.286 4.340 0.002 0.000 0.224 38 L C 1.008 177.854 176.870 -0.041 0.000 1.148 38 L CA 0.689 55.472 54.840 -0.095 0.000 0.825 38 L CB -0.234 41.646 42.059 -0.298 0.000 0.937 38 L HN 0.504 nan 8.230 nan 0.000 0.450 39 Y N -0.890 119.554 120.300 0.240 0.000 2.517 39 Y HA 0.038 4.589 4.550 0.002 0.000 0.281 39 Y C 0.563 176.670 175.900 0.344 0.000 1.125 39 Y CA -0.065 58.191 58.100 0.258 0.000 1.283 39 Y CB -0.081 38.468 38.460 0.149 0.000 1.042 39 Y HN 0.172 nan 8.280 nan 0.000 0.547 40 N N -0.594 118.372 118.700 0.444 0.000 2.407 40 N HA 0.213 4.955 4.740 0.002 0.000 0.277 40 N C -1.596 174.228 175.510 0.524 0.000 0.995 40 N CA -0.525 52.734 53.050 0.348 0.000 0.903 40 N CB 0.826 39.430 38.487 0.195 0.000 1.218 40 N HN -0.016 nan 8.380 nan 0.000 0.487 41 W N 0.655 122.017 121.300 0.103 0.000 2.781 41 W HA 0.441 5.100 4.660 -0.000 0.000 0.345 41 W C 0.124 176.655 176.519 0.021 0.000 1.085 41 W CA -0.921 56.477 57.345 0.088 0.000 1.198 41 W CB 0.777 30.345 29.460 0.179 0.000 1.423 41 W HN 0.368 nan 8.180 nan 0.000 0.532 42 E N 1.095 121.438 120.200 0.238 0.000 2.171 42 E HA 0.617 4.968 4.350 0.002 0.000 0.271 42 E C -1.585 175.113 176.600 0.163 0.000 0.916 42 E CA -0.472 56.008 56.400 0.133 0.000 0.774 42 E CB 1.466 31.215 29.700 0.081 0.000 1.128 42 E HN 0.198 nan 8.360 nan 0.000 0.403 43 V N 3.203 123.197 119.914 0.132 0.000 2.417 43 V HA 0.650 4.772 4.120 0.002 0.000 0.291 43 V C -0.061 176.112 176.094 0.131 0.000 1.024 43 V CA -0.794 61.625 62.300 0.197 0.000 0.861 43 V CB 1.252 33.245 31.823 0.284 0.000 0.985 43 V HN 0.834 nan 8.190 nan 0.000 0.436 44 A N 6.180 129.098 122.820 0.164 0.000 2.309 44 A HA 0.882 5.203 4.320 0.002 0.000 0.298 44 A C -0.572 177.017 177.584 0.009 0.000 1.165 44 A CA -0.376 51.699 52.037 0.063 0.000 0.821 44 A CB 0.310 19.439 19.000 0.215 0.000 1.102 44 A HN 0.799 nan 8.150 nan 0.000 0.500 45 I N 2.115 122.552 120.570 -0.220 0.000 2.439 45 I HA 0.296 4.467 4.170 0.002 0.000 0.285 45 I C -1.379 174.546 176.117 -0.320 0.000 1.021 45 I CA -0.043 61.077 61.300 -0.299 0.000 1.091 45 I CB 1.514 39.458 38.000 -0.094 0.000 1.242 45 I HN 0.546 nan 8.210 nan 0.000 0.439 46 F N 3.985 123.843 119.950 -0.153 0.000 2.371 46 F HA 0.460 4.989 4.527 0.004 0.000 0.363 46 F C 1.317 177.110 175.800 -0.012 0.000 1.122 46 F CA -0.667 57.310 58.000 -0.038 0.000 1.129 46 F CB 1.369 40.362 39.000 -0.010 0.000 1.173 46 F HN 0.494 nan 8.300 nan 0.000 0.489 47 G N 4.389 113.310 108.800 0.201 0.000 2.265 47 G HA2 0.213 4.174 3.960 0.002 0.000 0.240 47 G HA3 0.213 4.174 3.960 0.002 0.000 0.240 47 G C -2.673 172.368 174.900 0.235 0.000 1.270 47 G CA -0.936 44.342 45.100 0.297 0.000 0.901 47 G HN 0.296 nan 8.290 nan 0.000 0.507 48 P HA 0.123 nan 4.420 nan 0.000 0.267 48 P C -1.882 175.516 177.300 0.163 0.000 1.205 48 P CA -1.184 62.021 63.100 0.176 0.000 0.765 48 P CB 0.766 32.572 31.700 0.178 0.000 0.828 49 P HA -0.126 nan 4.420 nan 0.000 0.223 49 P C 0.205 177.544 177.300 0.064 0.000 1.144 49 P CA 1.455 64.606 63.100 0.085 0.000 0.783 49 P CB 0.020 31.759 31.700 0.064 0.000 0.771 50 N N -2.140 116.604 118.700 0.072 0.000 2.291 50 N HA 0.057 4.798 4.740 0.002 0.000 0.244 50 N C 0.046 175.580 175.510 0.040 0.000 1.216 50 N CA 0.005 53.078 53.050 0.038 0.000 0.879 50 N CB 0.228 38.739 38.487 0.039 0.000 1.167 50 N HN 0.136 nan 8.380 nan 0.000 0.515 51 T N -3.647 110.964 114.554 0.095 0.000 2.889 51 T HA 0.255 4.606 4.350 0.002 0.000 0.278 51 T C 0.719 175.434 174.700 0.026 0.000 0.995 51 T CA -0.417 61.767 62.100 0.139 0.000 0.966 51 T CB 0.580 69.659 68.868 0.352 0.000 1.237 51 T HN 0.018 nan 8.240 nan 0.000 0.591 52 Y N -0.854 119.488 120.300 0.069 0.000 2.578 52 Y HA 0.167 4.718 4.550 0.002 0.000 0.297 52 Y C 1.383 177.177 175.900 -0.176 0.000 1.176 52 Y CA 0.354 58.392 58.100 -0.104 0.000 1.315 52 Y CB -0.564 37.740 38.460 -0.259 0.000 1.031 52 Y HN 0.635 nan 8.280 nan 0.000 0.524 53 Y N 0.269 120.705 120.300 0.227 0.000 2.500 53 Y HA 0.014 4.565 4.550 0.002 0.000 0.270 53 Y C 0.905 176.928 175.900 0.206 0.000 1.134 53 Y CA -0.620 57.645 58.100 0.274 0.000 1.293 53 Y CB -0.357 38.294 38.460 0.318 0.000 1.063 53 Y HN 0.148 nan 8.280 nan 0.000 0.534 54 E N 0.209 120.556 120.200 0.245 0.000 2.529 54 E HA 0.219 4.570 4.350 0.002 0.000 0.259 54 E C 1.318 177.986 176.600 0.113 0.000 0.966 54 E CA 0.863 57.359 56.400 0.159 0.000 0.937 54 E CB 0.333 30.089 29.700 0.093 0.000 0.923 54 E HN 0.408 nan 8.360 nan 0.000 0.468 55 G N 2.295 111.156 108.800 0.102 0.000 2.217 55 G HA2 -0.262 3.699 3.960 0.002 0.000 0.246 55 G HA3 -0.262 3.699 3.960 0.002 0.000 0.246 55 G C 0.545 175.455 174.900 0.017 0.000 0.990 55 G CA -0.196 44.943 45.100 0.064 0.000 0.627 55 G HN 1.016 nan 8.290 nan 0.000 0.522 56 G N -0.578 108.203 108.800 -0.031 0.000 2.569 56 G HA2 0.539 4.500 3.960 0.002 0.000 0.249 56 G HA3 0.539 4.500 3.960 0.002 0.000 0.249 56 G C -0.655 173.957 174.900 -0.480 0.000 1.216 56 G CA 0.147 45.035 45.100 -0.354 0.000 0.845 56 G HN 1.249 nan 8.290 nan 0.000 0.568 57 Y N 1.630 121.391 120.300 -0.899 0.000 2.402 57 Y HA 0.620 5.171 4.550 0.002 0.000 0.325 57 Y C -1.628 173.820 175.900 -0.753 0.000 1.009 57 Y CA -2.077 55.544 58.100 -0.798 0.000 1.278 57 Y CB 0.524 38.664 38.460 -0.534 0.000 1.105 57 Y HN 0.325 nan 8.280 nan 0.000 0.476 58 F N 4.084 123.709 119.950 -0.541 0.000 2.458 58 F HA 0.639 5.167 4.527 0.001 0.000 0.330 58 F C -0.081 175.457 175.800 -0.436 0.000 1.082 58 F CA -1.000 56.770 58.000 -0.382 0.000 0.995 58 F CB 1.919 40.869 39.000 -0.084 0.000 1.170 58 F HN 0.260 nan 8.300 nan 0.000 0.478 59 K N 1.429 121.778 120.400 -0.085 0.000 2.345 59 K HA 0.879 5.200 4.320 0.002 0.000 0.255 59 K C -1.127 175.486 176.600 0.023 0.000 0.934 59 K CA -0.554 55.663 56.287 -0.117 0.000 0.801 59 K CB 1.944 34.330 32.500 -0.191 0.000 1.137 59 K HN 0.818 nan 8.250 nan 0.000 0.424 60 A N 2.927 125.686 122.820 -0.102 0.000 2.564 60 A HA 0.760 5.082 4.320 0.002 0.000 0.288 60 A C -1.323 176.056 177.584 -0.342 0.000 1.164 60 A CA -0.874 50.937 52.037 -0.377 0.000 0.712 60 A CB 1.497 19.975 19.000 -0.870 0.000 1.303 60 A HN 0.597 nan 8.150 nan 0.000 0.418 61 R N -0.346 119.841 120.500 -0.521 0.000 2.795 61 R HA 0.682 5.023 4.340 0.002 0.000 0.275 61 R C -1.791 174.270 176.300 -0.398 0.000 0.981 61 R CA -0.608 55.304 56.100 -0.313 0.000 0.917 61 R CB 1.859 32.039 30.300 -0.199 0.000 1.202 61 R HN 0.622 nan 8.270 nan 0.000 0.469 62 L N 1.453 122.538 121.223 -0.230 0.000 2.365 62 L HA 0.525 4.866 4.340 0.002 0.000 0.273 62 L C -0.438 176.154 176.870 -0.464 0.000 1.000 62 L CA -0.574 54.016 54.840 -0.416 0.000 0.819 62 L CB 2.124 43.892 42.059 -0.484 0.000 1.284 62 L HN 0.381 nan 8.230 nan 0.000 0.418 63 K N 2.941 122.981 120.400 -0.601 0.000 2.471 63 K HA 0.589 4.910 4.320 0.002 0.000 0.252 63 K C -1.688 174.584 176.600 -0.547 0.000 0.938 63 K CA -0.414 55.647 56.287 -0.377 0.000 0.796 63 K CB 1.210 33.602 32.500 -0.180 0.000 1.161 63 K HN 0.254 nan 8.250 nan 0.000 0.425 64 F N 4.319 124.190 119.950 -0.131 0.000 2.480 64 F HA 0.456 4.984 4.527 0.002 0.000 0.329 64 F C -1.842 174.002 175.800 0.075 0.000 1.091 64 F CA -2.275 55.646 58.000 -0.131 0.000 0.972 64 F CB 1.312 40.082 39.000 -0.384 0.000 1.150 64 F HN 0.430 nan 8.300 nan 0.000 0.467 65 P HA 0.162 nan 4.420 nan 0.000 0.274 65 P C 1.050 178.447 177.300 0.161 0.000 1.256 65 P CA -0.379 62.809 63.100 0.147 0.000 0.795 65 P CB 0.689 32.471 31.700 0.138 0.000 1.038 66 I N -1.391 119.153 120.570 -0.043 0.000 2.916 66 I HA -0.080 4.091 4.170 0.002 0.000 0.267 66 I C 0.515 176.721 176.117 0.147 0.000 1.263 66 I CA 1.434 62.687 61.300 -0.078 0.000 1.471 66 I CB -0.580 37.310 38.000 -0.182 0.000 1.089 66 I HN 0.150 nan 8.210 nan 0.000 0.468 67 D N -0.279 120.231 120.400 0.184 0.000 2.440 67 D HA -0.047 4.594 4.640 0.002 0.000 0.216 67 D C 0.514 176.998 176.300 0.306 0.000 1.150 67 D CA -0.613 53.526 54.000 0.231 0.000 0.832 67 D CB -0.639 40.257 40.800 0.159 0.000 0.992 67 D HN 0.458 nan 8.370 nan 0.000 0.502 68 Y N 2.955 123.358 120.300 0.173 0.000 2.805 68 Y HA 0.046 4.598 4.550 0.003 0.000 0.337 68 Y C -1.398 174.495 175.900 -0.011 0.000 1.252 68 Y CA -0.827 57.327 58.100 0.089 0.000 1.515 68 Y CB 0.823 39.355 38.460 0.120 0.000 1.305 68 Y HN -0.096 nan 8.280 nan 0.000 0.600 69 P HA -0.021 nan 4.420 nan 0.000 0.255 69 P C -0.299 176.592 177.300 -0.682 0.000 1.357 69 P CA 0.761 63.069 63.100 -1.319 0.000 0.839 69 P CB -0.277 30.640 31.700 -1.306 0.000 1.356 70 Y N -0.520 119.675 120.300 -0.174 0.000 2.529 70 Y HA 0.168 4.719 4.550 0.002 0.000 0.290 70 Y C 0.841 176.723 175.900 -0.030 0.000 1.177 70 Y CA 0.238 58.290 58.100 -0.080 0.000 1.305 70 Y CB 0.134 38.568 38.460 -0.044 0.000 1.047 70 Y HN -0.075 nan 8.280 nan 0.000 0.522 71 S N 0.586 116.342 115.700 0.094 0.000 2.536 71 S HA 0.374 4.845 4.470 0.002 0.000 0.271 71 S C -2.825 171.850 174.600 0.126 0.000 1.134 71 S CA -1.381 56.877 58.200 0.097 0.000 0.897 71 S CB 2.521 65.790 63.200 0.114 0.000 1.094 71 S HN -0.174 nan 8.310 nan 0.000 0.473 72 P HA 0.399 nan 4.420 nan 0.000 0.276 72 P C -2.673 174.662 177.300 0.058 0.000 1.244 72 P CA -1.482 61.660 63.100 0.070 0.000 0.801 72 P CB -0.433 31.261 31.700 -0.011 0.000 1.006 73 P HA 0.200 nan 4.420 nan 0.000 0.277 73 P C -0.785 176.380 177.300 -0.224 0.000 1.276 73 P CA -0.266 62.646 63.100 -0.314 0.000 0.788 73 P CB 0.313 31.491 31.700 -0.870 0.000 1.114 74 A N 0.041 122.697 122.820 -0.274 0.000 2.317 74 A HA 0.589 4.910 4.320 0.002 0.000 0.327 74 A C -1.148 176.345 177.584 -0.152 0.000 1.178 74 A CA -0.475 51.466 52.037 -0.159 0.000 0.817 74 A CB -0.011 18.907 19.000 -0.137 0.000 1.189 74 A HN 0.482 nan 8.150 nan 0.000 0.489 75 F N 2.212 122.037 119.950 -0.208 0.000 2.469 75 F HA 0.746 5.276 4.527 0.006 0.000 0.332 75 F C 0.176 175.880 175.800 -0.161 0.000 1.103 75 F CA -0.469 57.398 58.000 -0.222 0.000 0.979 75 F CB 1.351 40.216 39.000 -0.225 0.000 1.137 75 F HN 0.637 nan 8.300 nan 0.000 0.463 76 R N 5.674 125.694 120.500 -0.800 0.000 2.515 76 R HA 0.328 4.669 4.340 0.002 0.000 0.278 76 R C -1.951 173.948 176.300 -0.667 0.000 1.107 76 R CA -0.635 55.184 56.100 -0.467 0.000 0.945 76 R CB 0.994 31.160 30.300 -0.224 0.000 1.219 76 R HN 0.605 nan 8.270 nan 0.000 0.434 77 F N 4.514 124.263 119.950 -0.335 0.000 2.484 77 F HA 0.137 4.664 4.527 0.000 0.000 0.360 77 F C 1.508 177.225 175.800 -0.139 0.000 1.101 77 F CA 0.023 57.893 58.000 -0.217 0.000 1.251 77 F CB 0.882 39.838 39.000 -0.073 0.000 1.132 77 F HN 0.459 nan 8.300 nan 0.000 0.570 78 L N 1.100 122.375 121.223 0.087 0.000 2.102 78 L HA -0.009 4.332 4.340 0.002 0.000 0.202 78 L C 0.975 177.893 176.870 0.081 0.000 1.076 78 L CA 0.598 55.467 54.840 0.048 0.000 0.761 78 L CB -0.677 41.382 42.059 0.000 0.000 0.921 78 L HN 0.495 nan 8.230 nan 0.000 0.444 79 T N 2.297 116.920 114.554 0.115 0.000 2.934 79 T HA 0.004 4.355 4.350 0.002 0.000 0.306 79 T C 0.350 175.083 174.700 0.055 0.000 1.042 79 T CA -0.140 62.017 62.100 0.096 0.000 1.145 79 T CB 0.375 69.345 68.868 0.170 0.000 0.982 79 T HN -0.014 nan 8.240 nan 0.000 0.544 80 K N 3.734 124.163 120.400 0.047 0.000 2.368 80 K HA 0.274 4.595 4.320 0.002 0.000 0.282 80 K C -0.049 176.545 176.600 -0.011 0.000 1.035 80 K CA 0.079 56.388 56.287 0.038 0.000 0.973 80 K CB 0.515 33.052 32.500 0.062 0.000 0.957 80 K HN 0.529 nan 8.250 nan 0.000 0.474 81 M N 2.576 122.144 119.600 -0.054 0.000 2.204 81 M HA 0.166 4.648 4.480 0.002 0.000 0.293 81 M C -0.658 175.680 176.300 0.062 0.000 0.994 81 M CA -0.437 54.786 55.300 -0.128 0.000 0.925 81 M CB 1.714 34.014 32.600 -0.500 0.000 1.577 81 M HN 0.539 nan 8.290 nan 0.000 0.439 82 W N 5.578 126.816 121.300 -0.104 0.000 2.437 82 W HA 0.243 4.903 4.660 -0.000 0.000 0.312 82 W C -1.012 175.525 176.519 0.031 0.000 1.242 82 W CA 0.648 57.957 57.345 -0.059 0.000 1.340 82 W CB 0.303 29.680 29.460 -0.139 0.000 1.327 82 W HN 0.645 nan 8.180 nan 0.000 0.476 83 H N 6.789 125.653 119.070 -0.344 0.000 3.123 83 H HA 0.121 4.678 4.556 0.002 0.000 0.346 83 H C -2.044 173.081 175.328 -0.339 0.000 1.138 83 H CA -1.118 54.803 56.048 -0.213 0.000 1.273 83 H CB 2.438 32.108 29.762 -0.153 0.000 1.926 83 H HN 0.042 nan 8.280 nan 0.000 0.524 84 P HA -0.145 nan 4.420 nan 0.000 0.217 84 P C 0.597 177.812 177.300 -0.141 0.000 1.151 84 P CA 1.454 64.391 63.100 -0.272 0.000 0.849 84 P CB 0.396 31.896 31.700 -0.334 0.000 0.787 85 N N -1.349 117.426 118.700 0.125 0.000 2.214 85 N HA 0.160 4.901 4.740 0.002 0.000 0.214 85 N C 0.211 175.644 175.510 -0.128 0.000 1.132 85 N CA 0.214 53.251 53.050 -0.021 0.000 0.856 85 N CB 0.857 39.378 38.487 0.057 0.000 1.020 85 N HN 0.251 nan 8.380 nan 0.000 0.509 86 I N 0.846 121.332 120.570 -0.140 0.000 2.465 86 I HA 0.275 4.447 4.170 0.002 0.000 0.291 86 I C -0.417 175.604 176.117 -0.161 0.000 1.014 86 I CA -0.861 60.388 61.300 -0.085 0.000 1.093 86 I CB 1.157 39.134 38.000 -0.038 0.000 1.267 86 I HN -0.144 nan 8.210 nan 0.000 0.431 87 Y N 3.079 123.400 120.300 0.035 0.000 2.295 87 Y HA 0.034 4.586 4.550 0.003 0.000 0.331 87 Y C 1.648 177.564 175.900 0.026 0.000 1.311 87 Y CA -0.005 58.105 58.100 0.016 0.000 1.430 87 Y CB 0.545 39.019 38.460 0.022 0.000 1.339 87 Y HN 0.588 nan 8.280 nan 0.000 0.552 88 E N -0.153 120.172 120.200 0.208 0.000 2.204 88 E HA -0.190 4.161 4.350 0.002 0.000 0.194 88 E C 1.563 178.240 176.600 0.129 0.000 0.989 88 E CA 1.650 58.138 56.400 0.147 0.000 0.824 88 E CB 0.039 29.822 29.700 0.138 0.000 0.756 88 E HN 0.920 nan 8.360 nan 0.000 0.477 89 T N -3.348 111.288 114.554 0.136 0.000 2.995 89 T HA 0.103 4.455 4.350 0.002 0.000 0.269 89 T C 1.570 176.329 174.700 0.098 0.000 1.091 89 T CA 1.092 63.245 62.100 0.089 0.000 1.128 89 T CB 0.171 69.068 68.868 0.048 0.000 0.891 89 T HN 0.348 nan 8.240 nan 0.000 0.492 90 G N 0.917 109.809 108.800 0.153 0.000 2.231 90 G HA2 -0.157 3.804 3.960 0.002 0.000 0.206 90 G HA3 -0.157 3.804 3.960 0.002 0.000 0.206 90 G C -0.368 174.672 174.900 0.234 0.000 0.996 90 G CA -0.145 45.068 45.100 0.190 0.000 0.645 90 G HN 0.560 nan 8.290 nan 0.000 0.498 91 D N 0.891 121.418 120.400 0.212 0.000 2.455 91 D HA 0.405 5.046 4.640 0.002 0.000 0.241 91 D C 0.503 177.018 176.300 0.358 0.000 1.138 91 D CA 0.511 54.647 54.000 0.227 0.000 0.877 91 D CB 1.839 42.735 40.800 0.161 0.000 1.187 91 D HN 0.231 nan 8.370 nan 0.000 0.451 92 V N 2.701 122.818 119.914 0.337 0.000 2.448 92 V HA 0.130 4.252 4.120 0.002 0.000 0.295 92 V C 0.511 176.729 176.094 0.207 0.000 1.025 92 V CA -1.043 61.420 62.300 0.272 0.000 0.859 92 V CB 1.719 33.672 31.823 0.217 0.000 0.988 92 V HN 0.691 nan 8.190 nan 0.000 0.431 93 C N 4.644 124.066 119.300 0.204 0.000 2.538 93 C HA 0.016 4.477 4.460 0.002 0.000 0.408 93 C C 2.109 177.142 174.990 0.072 0.000 1.421 93 C CA 0.139 59.241 59.018 0.140 0.000 1.642 93 C CB -0.741 27.089 27.740 0.149 0.000 2.553 93 C HN 0.922 nan 8.230 nan 0.000 0.604 94 I N 3.764 124.366 120.570 0.052 0.000 2.394 94 I HA -0.125 4.046 4.170 0.002 0.000 0.251 94 I C 2.502 178.641 176.117 0.037 0.000 1.136 94 I CA 2.074 63.388 61.300 0.023 0.000 1.425 94 I CB -0.133 37.872 38.000 0.007 0.000 1.079 94 I HN 0.841 nan 8.210 nan 0.000 0.425 95 S N 0.608 116.337 115.700 0.047 0.000 2.469 95 S HA -0.171 4.300 4.470 0.002 0.000 0.238 95 S C 2.068 176.681 174.600 0.021 0.000 0.998 95 S CA 1.188 59.415 58.200 0.046 0.000 0.957 95 S CB -1.054 62.172 63.200 0.044 0.000 0.764 95 S HN 0.674 nan 8.310 nan 0.000 0.514 96 I N -2.044 118.534 120.570 0.013 0.000 3.427 96 I HA 0.263 4.434 4.170 0.002 0.000 0.288 96 I C 1.688 177.777 176.117 -0.046 0.000 1.249 96 I CA 0.457 61.751 61.300 -0.011 0.000 1.421 96 I CB -0.077 37.925 38.000 0.003 0.000 1.086 96 I HN 0.221 nan 8.210 nan 0.000 0.448 97 L N 0.015 121.205 121.223 -0.055 0.000 2.408 97 L HA 0.125 4.466 4.340 0.002 0.000 0.215 97 L C 0.639 177.499 176.870 -0.016 0.000 1.081 97 L CA 0.377 55.154 54.840 -0.104 0.000 0.840 97 L CB -0.116 41.815 42.059 -0.214 0.000 1.002 97 L HN 0.299 nan 8.230 nan 0.000 0.468 98 H N 0.608 119.625 119.070 -0.088 0.000 2.317 98 H HA 0.307 4.864 4.556 0.003 0.000 0.231 98 H C -2.422 172.877 175.328 -0.048 0.000 1.442 98 H CA -2.122 53.887 56.048 -0.064 0.000 1.336 98 H CB 0.326 30.059 29.762 -0.048 0.000 1.533 98 H HN -0.047 nan 8.280 nan 0.000 0.522 99 P HA 0.136 nan 4.420 nan 0.000 0.273 99 P C -2.443 174.763 177.300 -0.158 0.000 1.250 99 P CA -1.265 61.760 63.100 -0.124 0.000 0.793 99 P CB 0.126 31.761 31.700 -0.107 0.000 1.011 100 P HA 0.083 nan 4.420 nan 0.000 0.268 100 P C -0.652 176.590 177.300 -0.098 0.000 1.204 100 P CA 0.427 63.473 63.100 -0.090 0.000 0.768 100 P CB 0.466 32.126 31.700 -0.066 0.000 0.842 119 N N -0.140 118.609 118.700 0.081 0.000 2.021 119 N HA -0.193 4.548 4.740 0.002 0.000 0.198 119 N C 1.581 177.135 175.510 0.073 0.000 1.041 119 N CA 2.034 55.132 53.050 0.081 0.000 0.862 119 N CB 0.098 38.582 38.487 -0.005 0.000 1.048 119 N HN 0.217 nan 8.380 nan 0.000 0.427 120 V N 1.382 121.347 119.914 0.085 0.000 2.343 120 V HA -0.230 3.891 4.120 0.002 0.000 0.247 120 V C 2.435 178.545 176.094 0.027 0.000 1.051 120 V CA 1.508 63.843 62.300 0.058 0.000 1.036 120 V CB -0.626 31.251 31.823 0.091 0.000 0.654 120 V HN 0.318 nan 8.190 nan 0.000 0.451 121 R N 0.216 120.740 120.500 0.040 0.000 2.080 121 R HA -0.235 4.106 4.340 0.002 0.000 0.236 121 R C 2.607 178.877 176.300 -0.051 0.000 1.137 121 R CA 2.352 58.445 56.100 -0.010 0.000 0.943 121 R CB -0.738 29.571 30.300 0.014 0.000 0.846 121 R HN 0.600 nan 8.270 nan 0.000 0.431 122 T N -0.263 114.293 114.554 0.002 0.000 2.759 122 T HA -0.139 4.213 4.350 0.002 0.000 0.269 122 T C 1.935 176.614 174.700 -0.035 0.000 1.042 122 T CA 1.643 63.741 62.100 -0.003 0.000 1.140 122 T CB -0.249 68.640 68.868 0.036 0.000 0.864 122 T HN 0.300 nan 8.240 nan 0.000 0.455 123 I N 0.272 120.830 120.570 -0.020 0.000 2.127 123 I HA -0.127 4.044 4.170 0.002 0.000 0.241 123 I C 2.406 178.368 176.117 -0.258 0.000 1.075 123 I CA 1.046 62.274 61.300 -0.119 0.000 1.334 123 I CB -0.345 37.588 38.000 -0.112 0.000 1.040 123 I HN 0.248 nan 8.210 nan 0.000 0.405 124 L N 0.071 121.116 121.223 -0.297 0.000 2.042 124 L HA -0.236 4.105 4.340 0.002 0.000 0.210 124 L C 2.341 178.876 176.870 -0.559 0.000 1.076 124 L CA 1.847 56.331 54.840 -0.593 0.000 0.749 124 L CB -0.846 40.754 42.059 -0.765 0.000 0.893 124 L HN 0.211 nan 8.230 nan 0.000 0.432 125 L N -1.638 119.396 121.223 -0.316 0.000 2.083 125 L HA -0.209 4.133 4.340 0.002 0.000 0.209 125 L C 2.450 179.261 176.870 -0.098 0.000 1.083 125 L CA 1.081 55.824 54.840 -0.162 0.000 0.752 125 L CB -0.582 41.420 42.059 -0.095 0.000 0.899 125 L HN 0.235 nan 8.230 nan 0.000 0.433 126 S N -0.442 115.183 115.700 -0.125 0.000 2.399 126 S HA -0.135 4.336 4.470 0.002 0.000 0.231 126 S C 2.050 176.586 174.600 -0.107 0.000 1.022 126 S CA 1.103 59.238 58.200 -0.109 0.000 0.983 126 S CB -0.223 62.896 63.200 -0.136 0.000 0.803 126 S HN 0.187 nan 8.310 nan 0.000 0.480 127 V N 1.909 121.741 119.914 -0.138 0.000 2.295 127 V HA -0.191 3.930 4.120 0.002 0.000 0.246 127 V C 2.076 178.225 176.094 0.092 0.000 1.049 127 V CA 1.608 63.885 62.300 -0.039 0.000 1.024 127 V CB -0.765 31.081 31.823 0.039 0.000 0.648 127 V HN 0.381 nan 8.190 nan 0.000 0.447 128 I N 0.043 120.728 120.570 0.192 0.000 2.151 128 I HA -0.260 3.912 4.170 0.002 0.000 0.243 128 I C 2.725 178.898 176.117 0.094 0.000 1.080 128 I CA 1.996 63.405 61.300 0.182 0.000 1.339 128 I CB -0.621 37.505 38.000 0.210 0.000 1.039 128 I HN 0.211 nan 8.210 nan 0.000 0.409 129 S N 0.193 115.930 115.700 0.061 0.000 2.356 129 S HA -0.155 4.317 4.470 0.002 0.000 0.223 129 S C 1.977 176.611 174.600 0.056 0.000 1.032 129 S CA 1.381 59.612 58.200 0.051 0.000 1.005 129 S CB -0.345 62.865 63.200 0.017 0.000 0.867 129 S HN 0.297 nan 8.310 nan 0.000 0.449 130 L N 0.980 122.215 121.223 0.020 0.000 2.156 130 L HA 0.115 4.456 4.340 0.002 0.000 0.208 130 L C 1.864 178.800 176.870 0.111 0.000 1.095 130 L CA 1.087 55.943 54.840 0.027 0.000 0.770 130 L CB -0.497 41.516 42.059 -0.077 0.000 0.914 130 L HN 0.261 nan 8.230 nan 0.000 0.439 131 L N -0.412 120.818 121.223 0.010 0.000 2.046 131 L HA -0.183 4.158 4.340 0.002 0.000 0.208 131 L C 2.278 179.278 176.870 0.217 0.000 1.077 131 L CA 1.461 56.275 54.840 -0.043 0.000 0.747 131 L CB -1.303 40.504 42.059 -0.421 0.000 0.896 131 L HN 0.333 nan 8.230 nan 0.000 0.432 132 N N -0.384 118.432 118.700 0.194 0.000 2.106 132 N HA -0.085 4.656 4.740 0.002 0.000 0.188 132 N C 0.331 176.006 175.510 0.276 0.000 1.029 132 N CA 0.993 54.203 53.050 0.267 0.000 0.848 132 N CB 0.035 38.647 38.487 0.208 0.000 1.007 132 N HN 0.361 nan 8.380 nan 0.000 0.423 133 E N 0.543 120.859 120.200 0.194 0.000 2.325 133 E HA 0.318 4.670 4.350 0.002 0.000 0.248 133 E C -2.534 174.093 176.600 0.045 0.000 0.912 133 E CA -1.712 54.782 56.400 0.156 0.000 0.782 133 E CB 2.234 32.035 29.700 0.167 0.000 1.264 133 E HN 0.080 nan 8.360 nan 0.000 0.417 134 P HA -0.058 nan 4.420 nan 0.000 0.270 134 P C -0.308 176.910 177.300 -0.136 0.000 1.221 134 P CA -0.006 62.921 63.100 -0.289 0.000 0.788 134 P CB 0.522 31.601 31.700 -1.034 0.000 0.904 135 N N 0.612 119.280 118.700 -0.052 0.000 2.626 135 N HA 0.105 4.847 4.740 0.002 0.000 0.242 135 N C 0.091 175.622 175.510 0.035 0.000 1.005 135 N CA -0.266 52.800 53.050 0.027 0.000 0.905 135 N CB 0.026 38.544 38.487 0.052 0.000 1.128 135 N HN 0.230 nan 8.380 nan 0.000 0.512 136 T N 0.494 115.086 114.554 0.063 0.000 3.317 136 T HA 0.007 4.358 4.350 0.002 0.000 0.250 136 T C 1.481 176.230 174.700 0.083 0.000 1.106 136 T CA -0.282 61.851 62.100 0.055 0.000 0.986 136 T CB -0.640 68.284 68.868 0.092 0.000 1.010 136 T HN 0.366 nan 8.240 nan 0.000 0.560 137 F N 2.505 122.451 119.950 -0.007 0.000 2.026 137 F HA 0.134 4.662 4.527 0.002 0.000 0.296 137 F C 1.173 176.967 175.800 -0.009 0.000 1.133 137 F CA 1.199 59.197 58.000 -0.004 0.000 1.188 137 F CB -0.418 38.581 39.000 -0.002 0.000 0.968 137 F HN 0.258 nan 8.300 nan 0.000 0.476 138 S N 1.710 117.291 115.700 -0.197 0.000 2.389 138 S HA 0.446 4.917 4.470 0.002 0.000 0.201 138 S C -2.691 171.850 174.600 -0.099 0.000 1.422 138 S CA -1.341 56.700 58.200 -0.265 0.000 1.216 138 S CB -0.060 62.932 63.200 -0.345 0.000 1.130 138 S HN 0.062 nan 8.310 nan 0.000 0.465 139 P HA 0.387 nan 4.420 nan 0.000 0.279 139 P C 0.708 177.890 177.300 -0.196 0.000 1.239 139 P CA -0.493 62.526 63.100 -0.134 0.000 0.789 139 P CB 0.986 32.603 31.700 -0.139 0.000 0.933 140 A N 2.476 125.085 122.820 -0.353 0.000 1.877 140 A HA -0.128 4.193 4.320 0.002 0.000 0.216 140 A C 1.099 178.417 177.584 -0.443 0.000 1.186 140 A CA 1.372 52.967 52.037 -0.736 0.000 0.620 140 A CB -0.723 17.470 19.000 -1.346 0.000 0.822 140 A HN 0.634 nan 8.150 nan 0.000 0.443 141 N N -0.371 118.109 118.700 -0.366 0.000 2.479 141 N HA 0.374 5.116 4.740 0.002 0.000 0.261 141 N C 0.417 175.759 175.510 -0.279 0.000 0.979 141 N CA -0.195 52.656 53.050 -0.332 0.000 0.930 141 N CB 1.757 39.937 38.487 -0.511 0.000 1.172 141 N HN -0.092 nan 8.380 nan 0.000 0.499 142 V N 2.584 122.394 119.914 -0.172 0.000 2.488 142 V HA -0.094 4.027 4.120 0.002 0.000 0.246 142 V C 1.350 177.397 176.094 -0.078 0.000 1.046 142 V CA 1.181 63.416 62.300 -0.108 0.000 1.053 142 V CB -0.277 31.512 31.823 -0.056 0.000 0.679 142 V HN 0.564 nan 8.190 nan 0.000 0.458 143 D N 1.026 121.396 120.400 -0.050 0.000 2.123 143 D HA -0.142 4.500 4.640 0.002 0.000 0.196 143 D C 2.224 178.588 176.300 0.107 0.000 0.992 143 D CA 1.741 55.800 54.000 0.100 0.000 0.833 143 D CB -0.298 40.676 40.800 0.290 0.000 0.954 143 D HN 0.431 nan 8.370 nan 0.000 0.455 144 A N 0.216 122.847 122.820 -0.316 0.000 1.969 144 A HA -0.140 4.182 4.320 0.002 0.000 0.218 144 A C 2.305 179.787 177.584 -0.170 0.000 1.169 144 A CA 1.965 53.743 52.037 -0.432 0.000 0.635 144 A CB -0.486 17.838 19.000 -1.127 0.000 0.810 144 A HN 0.234 nan 8.150 nan 0.000 0.445 145 S N -0.675 114.922 115.700 -0.173 0.000 2.362 145 S HA -0.091 4.380 4.470 0.002 0.000 0.221 145 S C 1.904 176.494 174.600 -0.018 0.000 1.032 145 S CA 1.360 59.497 58.200 -0.104 0.000 0.973 145 S CB -0.495 62.641 63.200 -0.107 0.000 0.849 145 S HN 0.275 nan 8.310 nan 0.000 0.465 146 V N 2.327 122.240 119.914 -0.002 0.000 2.324 146 V HA -0.228 3.893 4.120 0.002 0.000 0.250 146 V C 2.523 178.646 176.094 0.048 0.000 1.060 146 V CA 2.283 64.597 62.300 0.024 0.000 1.042 146 V CB -0.671 31.176 31.823 0.039 0.000 0.650 146 V HN 0.533 nan 8.190 nan 0.000 0.450 147 M N -1.550 118.112 119.600 0.103 0.000 2.175 147 M HA -0.156 4.326 4.480 0.002 0.000 0.264 147 M C 2.262 178.595 176.300 0.055 0.000 1.063 147 M CA 2.005 57.399 55.300 0.157 0.000 1.119 147 M CB -0.451 32.372 32.600 0.372 0.000 1.377 147 M HN 0.500 nan 8.290 nan 0.000 0.415 148 Y N 0.890 121.001 120.300 -0.315 0.000 2.181 148 Y HA -0.254 4.297 4.550 0.003 0.000 0.288 148 Y C 2.408 178.246 175.900 -0.103 0.000 1.146 148 Y CA 1.853 59.623 58.100 -0.550 0.000 1.164 148 Y CB -0.356 37.573 38.460 -0.884 0.000 0.982 148 Y HN 0.063 nan 8.280 nan 0.000 0.515 149 R N 0.883 121.253 120.500 -0.217 0.000 2.073 149 R HA -0.139 4.202 4.340 0.002 0.000 0.234 149 R C 2.204 178.416 176.300 -0.147 0.000 1.134 149 R CA 2.066 58.036 56.100 -0.218 0.000 0.952 149 R CB -0.336 29.914 30.300 -0.084 0.000 0.850 149 R HN 0.298 nan 8.270 nan 0.000 0.433 150 K N -1.148 119.225 120.400 -0.046 0.000 2.113 150 K HA -0.212 4.109 4.320 0.002 0.000 0.208 150 K C 1.705 178.322 176.600 0.030 0.000 1.047 150 K CA 1.607 57.897 56.287 0.004 0.000 0.928 150 K CB -0.385 32.147 32.500 0.054 0.000 0.716 150 K HN 0.308 nan 8.250 nan 0.000 0.446 151 W N 1.788 122.986 121.300 -0.171 0.000 2.525 151 W HA -0.129 4.533 4.660 0.003 0.000 0.259 151 W C 1.294 177.690 176.519 -0.205 0.000 1.253 151 W CA 1.117 58.366 57.345 -0.159 0.000 1.262 151 W CB 0.296 29.676 29.460 -0.134 0.000 1.122 151 W HN -0.128 nan 8.180 nan 0.000 0.607 152 K N -0.196 119.997 120.400 -0.345 0.000 2.190 152 K HA 0.010 4.332 4.320 0.002 0.000 0.202 152 K C 1.826 178.268 176.600 -0.264 0.000 1.045 152 K CA 1.027 57.060 56.287 -0.423 0.000 0.976 152 K CB -0.819 31.420 32.500 -0.435 0.000 0.849 152 K HN 0.041 nan 8.250 nan 0.000 0.468 153 E N 1.666 121.758 120.200 -0.181 0.000 2.171 153 E HA -0.098 4.253 4.350 0.002 0.000 0.197 153 E C 0.601 177.138 176.600 -0.105 0.000 0.997 153 E CA 0.707 57.037 56.400 -0.118 0.000 0.810 153 E CB -0.225 29.427 29.700 -0.080 0.000 0.738 153 E HN 0.260 nan 8.360 nan 0.000 0.467 154 S N 0.555 116.188 115.700 -0.112 0.000 2.489 154 S HA 0.423 4.894 4.470 0.002 0.000 0.291 154 S C -0.019 174.477 174.600 -0.173 0.000 1.151 154 S CA -0.954 57.188 58.200 -0.098 0.000 1.082 154 S CB 1.734 64.907 63.200 -0.045 0.000 1.019 154 S HN -0.280 nan 8.310 nan 0.000 0.492 155 K N 2.320 122.630 120.400 -0.150 0.000 2.715 155 K HA 0.407 4.728 4.320 0.002 0.000 0.248 155 K C 1.223 177.699 176.600 -0.207 0.000 1.276 155 K CA 0.521 56.687 56.287 -0.201 0.000 1.209 155 K CB -0.650 31.773 32.500 -0.128 0.000 1.509 155 K HN 1.112 nan 8.250 nan 0.000 0.261 156 G N 0.550 109.149 108.800 -0.334 0.000 2.148 156 G HA2 -0.387 3.574 3.960 0.002 0.000 0.254 156 G HA3 -0.387 3.574 3.960 0.002 0.000 0.254 156 G C 1.009 175.967 174.900 0.095 0.000 0.981 156 G CA 0.644 45.633 45.100 -0.184 0.000 0.670 156 G HN 0.502 nan 8.290 nan 0.000 0.528 157 K N -0.361 120.063 120.400 0.039 0.000 2.062 157 K HA -0.007 4.314 4.320 0.002 0.000 0.205 157 K C 0.877 177.541 176.600 0.106 0.000 1.051 157 K CA 0.858 57.183 56.287 0.065 0.000 0.941 157 K CB 0.042 32.557 32.500 0.024 0.000 0.719 157 K HN 0.302 nan 8.250 nan 0.000 0.440 158 D N 0.867 121.347 120.400 0.133 0.000 2.374 158 D HA 0.047 4.688 4.640 0.002 0.000 0.240 158 D C 0.178 176.612 176.300 0.224 0.000 1.229 158 D CA 0.169 54.256 54.000 0.146 0.000 0.895 158 D CB 0.608 41.480 40.800 0.121 0.000 1.046 158 D HN -0.001 nan 8.370 nan 0.000 0.498 159 R N 2.242 122.818 120.500 0.127 0.000 2.313 159 R HA -0.004 4.337 4.340 0.002 0.000 0.199 159 R C 1.719 177.983 176.300 -0.060 0.000 0.958 159 R CA 0.070 56.203 56.100 0.055 0.000 1.047 159 R CB 0.375 30.699 30.300 0.040 0.000 0.955 159 R HN 0.534 nan 8.270 nan 0.000 0.481 160 E N 0.283 120.476 120.200 -0.011 0.000 2.070 160 E HA -0.277 4.075 4.350 0.002 0.000 0.197 160 E C 1.320 177.867 176.600 -0.090 0.000 1.004 160 E CA 1.417 57.791 56.400 -0.045 0.000 0.805 160 E CB -0.059 29.647 29.700 0.011 0.000 0.744 160 E HN 0.354 nan 8.360 nan 0.000 0.451 161 Y N 0.880 121.071 120.300 -0.182 0.000 2.200 161 Y HA -0.169 4.383 4.550 0.002 0.000 0.290 161 Y C 2.480 178.116 175.900 -0.441 0.000 1.137 161 Y CA 1.984 59.958 58.100 -0.208 0.000 1.163 161 Y CB -0.544 37.816 38.460 -0.168 0.000 0.988 161 Y HN -0.023 nan 8.280 nan 0.000 0.518 162 T N 0.070 114.205 114.554 -0.699 0.000 2.833 162 T HA -0.151 4.200 4.350 0.002 0.000 0.269 162 T C 1.295 175.661 174.700 -0.557 0.000 1.054 162 T CA 1.646 63.184 62.100 -0.937 0.000 1.135 162 T CB -0.305 67.875 68.868 -1.147 0.000 0.869 162 T HN 0.383 nan 8.240 nan 0.000 0.466 163 D N 0.736 120.921 120.400 -0.357 0.000 2.144 163 D HA 0.023 4.665 4.640 0.002 0.000 0.200 163 D C 1.999 178.150 176.300 -0.248 0.000 0.978 163 D CA 0.752 54.614 54.000 -0.230 0.000 0.833 163 D CB -0.197 40.506 40.800 -0.161 0.000 0.961 163 D HN 0.425 nan 8.370 nan 0.000 0.470 164 I N 0.802 121.178 120.570 -0.324 0.000 2.233 164 I HA -0.193 3.978 4.170 0.002 0.000 0.243 164 I C 2.172 178.119 176.117 -0.283 0.000 1.093 164 I CA 0.385 61.492 61.300 -0.323 0.000 1.380 164 I CB -0.166 37.565 38.000 -0.449 0.000 1.067 164 I HN -0.045 nan 8.210 nan 0.000 0.413 165 I N 1.277 121.607 120.570 -0.400 0.000 2.113 165 I HA -0.351 3.821 4.170 0.002 0.000 0.242 165 I C 2.703 178.691 176.117 -0.216 0.000 1.057 165 I CA 1.956 63.018 61.300 -0.397 0.000 1.314 165 I CB -1.467 36.125 38.000 -0.680 0.000 1.022 165 I HN 0.302 nan 8.210 nan 0.000 0.408 166 R N 0.782 121.171 120.500 -0.184 0.000 2.080 166 R HA -0.181 4.160 4.340 0.002 0.000 0.236 166 R C 2.350 178.619 176.300 -0.052 0.000 1.137 166 R CA 1.521 57.577 56.100 -0.072 0.000 0.943 166 R CB -0.362 29.912 30.300 -0.043 0.000 0.846 166 R HN 0.386 nan 8.270 nan 0.000 0.431 167 K N 0.577 120.928 120.400 -0.081 0.000 2.044 167 K HA -0.235 4.086 4.320 0.002 0.000 0.210 167 K C 2.297 178.879 176.600 -0.030 0.000 1.049 167 K CA 1.805 58.054 56.287 -0.063 0.000 0.927 167 K CB -0.082 32.360 32.500 -0.097 0.000 0.713 167 K HN 0.304 nan 8.250 nan 0.000 0.443 168 Q N 0.194 119.981 119.800 -0.022 0.000 2.046 168 Q HA -0.119 4.222 4.340 0.002 0.000 0.200 168 Q C 2.244 178.324 176.000 0.133 0.000 0.975 168 Q CA 1.237 57.074 55.803 0.057 0.000 0.836 168 Q CB -0.142 28.635 28.738 0.065 0.000 0.896 168 Q HN 0.093 nan 8.270 nan 0.000 0.428 169 V N 2.459 122.458 119.914 0.141 0.000 2.278 169 V HA -0.290 3.832 4.120 0.002 0.000 0.251 169 V C 2.285 178.386 176.094 0.012 0.000 1.062 169 V CA 2.207 64.574 62.300 0.112 0.000 1.038 169 V CB -0.774 31.113 31.823 0.107 0.000 0.646 169 V HN 0.492 nan 8.190 nan 0.000 0.447 170 L N -0.998 120.231 121.223 0.010 0.000 2.341 170 L HA 0.222 4.563 4.340 0.002 0.000 0.214 170 L C 2.300 179.169 176.870 -0.002 0.000 1.115 170 L CA 1.610 56.449 54.840 -0.002 0.000 0.820 170 L CB -1.361 40.697 42.059 -0.003 0.000 0.944 170 L HN 0.302 nan 8.230 nan 0.000 0.452 171 G N 1.297 110.099 108.800 0.005 0.000 2.462 171 G HA2 -0.323 3.638 3.960 0.002 0.000 0.220 171 G HA3 -0.323 3.638 3.960 0.002 0.000 0.220 171 G C 1.624 176.532 174.900 0.013 0.000 1.121 171 G CA 1.452 46.557 45.100 0.009 0.000 0.758 171 G HN 0.592 nan 8.290 nan 0.000 0.559 172 T N -1.153 113.401 114.554 -0.001 0.000 3.072 172 T HA 0.068 4.419 4.350 0.002 0.000 0.266 172 T C 2.051 176.769 174.700 0.031 0.000 1.127 172 T CA 1.236 63.328 62.100 -0.014 0.000 1.107 172 T CB -0.141 68.621 68.868 -0.177 0.000 0.910 172 T HN 0.369 nan 8.240 nan 0.000 0.513 173 K N 0.883 121.287 120.400 0.006 0.000 2.026 173 K HA -0.018 4.303 4.320 0.002 0.000 0.208 173 K C 2.304 178.911 176.600 0.012 0.000 1.048 173 K CA 1.323 57.612 56.287 0.003 0.000 0.929 173 K CB -0.680 31.816 32.500 -0.006 0.000 0.713 173 K HN 0.193 nan 8.250 nan 0.000 0.439 174 V N 2.684 122.608 119.914 0.017 0.000 2.250 174 V HA -0.337 3.785 4.120 0.002 0.000 0.250 174 V C 1.748 177.866 176.094 0.040 0.000 1.060 174 V CA 2.165 64.478 62.300 0.021 0.000 1.030 174 V CB -0.544 31.290 31.823 0.019 0.000 0.643 174 V HN 0.357 nan 8.190 nan 0.000 0.445 175 D N 0.599 121.044 120.400 0.076 0.000 2.144 175 D HA -0.078 4.563 4.640 0.002 0.000 0.199 175 D C 1.524 177.919 176.300 0.158 0.000 0.984 175 D CA 1.648 55.731 54.000 0.139 0.000 0.834 175 D CB -0.185 40.720 40.800 0.174 0.000 0.955 175 D HN 0.526 nan 8.370 nan 0.000 0.465 176 A N 0.463 123.330 122.820 0.079 0.000 3.163 176 A HA 0.218 4.540 4.320 0.002 0.000 0.283 176 A C 0.968 178.492 177.584 -0.100 0.000 1.412 176 A CA -0.167 51.764 52.037 -0.176 0.000 1.053 176 A CB -0.055 18.732 19.000 -0.355 0.000 1.082 176 A HN 0.037 nan 8.150 nan 0.000 0.639 177 E N -1.197 118.977 120.200 -0.043 0.000 2.614 177 E HA 0.078 4.430 4.350 0.002 0.000 0.201 177 E C 1.785 178.374 176.600 -0.019 0.000 0.889 177 E CA -0.322 56.059 56.400 -0.033 0.000 1.564 177 E CB 0.187 29.877 29.700 -0.017 0.000 1.623 177 E HN 0.504 nan 8.360 nan 0.000 0.898 178 R N 1.303 121.804 120.500 0.001 0.000 2.152 178 R HA -0.140 4.201 4.340 0.002 0.000 0.232 178 R C 0.860 177.167 176.300 0.011 0.000 1.117 178 R CA 2.152 58.261 56.100 0.015 0.000 0.981 178 R CB 0.201 30.523 30.300 0.038 0.000 0.870 178 R HN 0.342 nan 8.270 nan 0.000 0.451 179 D N -3.188 117.207 120.400 -0.008 0.000 3.081 179 D HA 0.191 4.832 4.640 0.002 0.000 0.243 179 D C 0.924 177.178 176.300 -0.077 0.000 1.388 179 D CA 0.649 54.634 54.000 -0.025 0.000 1.245 179 D CB 0.421 41.228 40.800 0.013 0.000 1.319 179 D HN 0.231 nan 8.370 nan 0.000 0.377 180 G N 0.281 108.975 108.800 -0.177 0.000 2.315 180 G HA2 0.335 4.296 3.960 0.002 0.000 0.296 180 G HA3 0.335 4.296 3.960 0.002 0.000 0.296 180 G C -0.633 174.150 174.900 -0.195 0.000 1.289 180 G CA -0.137 44.858 45.100 -0.175 0.000 0.996 180 G HN 0.877 nan 8.290 nan 0.000 0.487 181 V N 0.000 119.855 119.914 -0.098 0.000 2.409 181 V HA 0.000 4.121 4.120 0.002 0.000 0.244 181 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 181 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556