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 2p9j_1_H DATA FIRST_RESID 1 DATA SEQUENCE ALRDRVKKLK LLIXDIDGVL TDGKLYYTEX XETIKVFNVL DGIGIKLLQK DATA SEQUENCE XGITLAVISG RDSAPLITRL KELGVEEIYT GXXKKLEIYE KIKEKYSLKD DATA SEQUENCE EEIGFIGDDV VDIEVXKKVG FPVAVRNAVE EVRKVAVYIT QRNGGEGALR DATA SEQUENCE EVAELIHFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 L N 1.047 122.311 121.223 0.069 0.000 2.131 2 L HA 0.211 4.552 4.340 0.001 0.000 0.206 2 L C 2.228 179.109 176.870 0.019 0.000 1.087 2 L CA 2.181 57.074 54.840 0.089 0.000 0.767 2 L CB -0.620 41.502 42.059 0.106 0.000 0.917 2 L HN 0.471 nan 8.230 nan 0.000 0.441 3 R N -0.589 119.912 120.500 0.001 0.000 2.189 3 R HA -0.083 4.257 4.340 0.001 0.000 0.218 3 R C 1.644 177.917 176.300 -0.045 0.000 1.074 3 R CA 1.128 57.206 56.100 -0.037 0.000 0.991 3 R CB -0.265 30.020 30.300 -0.025 0.000 0.883 3 R HN 0.431 nan 8.270 nan 0.000 0.457 4 D N 0.287 120.677 120.400 -0.016 0.000 2.194 4 D HA -0.068 4.572 4.640 0.001 0.000 0.204 4 D C 1.814 178.106 176.300 -0.012 0.000 0.964 4 D CA 0.927 54.920 54.000 -0.011 0.000 0.846 4 D CB 0.119 40.925 40.800 0.009 0.000 0.962 4 D HN 0.233 nan 8.370 nan 0.000 0.490 5 R N 0.486 120.985 120.500 -0.002 0.000 2.073 5 R HA -0.008 4.332 4.340 0.001 0.000 0.229 5 R C 2.464 178.695 176.300 -0.115 0.000 1.120 5 R CA 0.455 56.561 56.100 0.010 0.000 0.967 5 R CB -0.384 29.995 30.300 0.132 0.000 0.862 5 R HN -0.005 nan 8.270 nan 0.000 0.436 6 V N 1.848 121.615 119.914 -0.245 0.000 2.490 6 V HA -0.262 3.859 4.120 0.001 0.000 0.250 6 V C 2.377 178.352 176.094 -0.199 0.000 1.061 6 V CA 1.637 63.711 62.300 -0.377 0.000 1.064 6 V CB -0.419 31.168 31.823 -0.393 0.000 0.670 6 V HN 0.299 nan 8.190 nan 0.000 0.461 7 K N 0.226 120.552 120.400 -0.122 0.000 2.063 7 K HA -0.214 4.106 4.320 0.001 0.000 0.208 7 K C 2.020 178.586 176.600 -0.058 0.000 1.048 7 K CA 1.622 57.861 56.287 -0.079 0.000 0.928 7 K CB -0.058 32.409 32.500 -0.054 0.000 0.713 7 K HN 0.403 nan 8.250 nan 0.000 0.442 8 K N 0.236 120.610 120.400 -0.045 0.000 2.418 8 K HA 0.012 4.333 4.320 0.001 0.000 0.195 8 K C 0.106 176.699 176.600 -0.012 0.000 1.035 8 K CA -0.217 56.060 56.287 -0.016 0.000 1.003 8 K CB 0.122 32.626 32.500 0.007 0.000 0.793 8 K HN 0.032 nan 8.250 nan 0.000 0.494 9 L N 1.781 122.978 121.223 -0.043 0.000 2.513 9 L HA -0.054 4.287 4.340 0.001 0.000 0.272 9 L C 0.469 177.329 176.870 -0.016 0.000 1.187 9 L CA 1.099 55.921 54.840 -0.029 0.000 0.895 9 L CB 0.402 42.397 42.059 -0.106 0.000 1.147 9 L HN -0.010 nan 8.230 nan 0.000 0.483 10 K N 4.799 125.202 120.400 0.006 0.000 2.529 10 K HA 0.314 4.634 4.320 0.001 0.000 0.215 10 K C -0.804 175.781 176.600 -0.026 0.000 1.286 10 K CA -0.209 56.076 56.287 -0.004 0.000 0.997 10 K CB 0.905 33.410 32.500 0.008 0.000 1.063 10 K HN 0.526 nan 8.250 nan 0.000 0.590 11 L N 1.472 122.688 121.223 -0.012 0.000 2.493 11 L HA 0.440 4.780 4.340 0.001 0.000 0.265 11 L C -2.032 174.852 176.870 0.025 0.000 0.954 11 L CA -0.979 53.831 54.840 -0.049 0.000 0.844 11 L CB 1.927 43.909 42.059 -0.127 0.000 1.302 11 L HN -0.126 nan 8.230 nan 0.000 0.405 12 L N 5.753 126.982 121.223 0.010 0.000 2.318 12 L HA 0.591 4.931 4.340 0.001 0.000 0.277 12 L C -0.499 176.351 176.870 -0.034 0.000 1.008 12 L CA 0.028 54.891 54.840 0.039 0.000 0.846 12 L CB 1.075 43.174 42.059 0.066 0.000 1.220 12 L HN 0.499 nan 8.230 nan 0.000 0.423 16 I N -0.319 120.269 120.570 0.031 0.000 2.726 16 I HA 0.035 4.206 4.170 0.001 0.000 0.243 16 I C 0.108 176.251 176.117 0.042 0.000 1.082 16 I CA 0.203 61.530 61.300 0.045 0.000 1.447 16 I CB 0.195 38.228 38.000 0.055 0.000 1.250 16 I HN 0.188 nan 8.210 nan 0.000 0.453 17 D N 1.711 122.136 120.400 0.042 0.000 2.417 17 D HA 0.201 4.841 4.640 0.001 0.000 0.250 17 D C 0.986 177.302 176.300 0.026 0.000 1.166 17 D CA 1.175 55.196 54.000 0.035 0.000 0.881 17 D CB 1.132 41.953 40.800 0.034 0.000 1.164 17 D HN 0.559 nan 8.370 nan 0.000 0.467 18 G N 1.244 110.055 108.800 0.017 0.000 2.205 18 G HA2 -0.310 3.650 3.960 0.001 0.000 0.261 18 G HA3 -0.310 3.650 3.960 0.001 0.000 0.261 18 G C 0.887 175.788 174.900 0.003 0.000 0.980 18 G CA 0.398 45.503 45.100 0.008 0.000 0.632 18 G HN 0.475 nan 8.290 nan 0.000 0.533 19 V N -0.959 118.959 119.914 0.007 0.000 2.996 19 V HA 0.348 4.469 4.120 0.001 0.000 0.235 19 V C 2.084 178.175 176.094 -0.006 0.000 1.205 19 V CA 1.356 63.655 62.300 -0.002 0.000 1.225 19 V CB 0.292 32.114 31.823 -0.002 0.000 0.995 19 V HN 0.176 nan 8.190 nan 0.000 0.484 20 L N -0.117 121.113 121.223 0.011 0.000 2.513 20 L HA 0.301 4.641 4.340 0.001 0.000 0.222 20 L C 0.780 177.655 176.870 0.008 0.000 1.096 20 L CA 1.321 56.170 54.840 0.015 0.000 0.857 20 L CB -0.087 42.022 42.059 0.083 0.000 1.026 20 L HN 0.391 nan 8.230 nan 0.000 0.469 21 T N -2.130 112.436 114.554 0.020 0.000 2.887 21 T HA 0.289 4.639 4.350 0.001 0.000 0.292 21 T C 0.105 174.812 174.700 0.011 0.000 1.087 21 T CA -0.368 61.746 62.100 0.024 0.000 1.009 21 T CB 1.938 70.834 68.868 0.047 0.000 1.203 21 T HN 0.034 nan 8.240 nan 0.000 0.518 22 D N -0.993 119.416 120.400 0.015 0.000 2.340 22 D HA 0.272 4.912 4.640 0.001 0.000 0.217 22 D C 1.517 177.814 176.300 -0.004 0.000 1.081 22 D CA 0.387 54.390 54.000 0.005 0.000 0.842 22 D CB -0.318 40.488 40.800 0.010 0.000 0.934 22 D HN 0.972 nan 8.370 nan 0.000 0.511 23 G N 0.237 109.037 108.800 0.001 0.000 2.217 23 G HA2 -0.307 3.653 3.960 0.001 0.000 0.246 23 G HA3 -0.307 3.653 3.960 0.001 0.000 0.246 23 G C 0.225 175.096 174.900 -0.049 0.000 0.990 23 G CA 0.052 45.143 45.100 -0.015 0.000 0.627 23 G HN 0.440 nan 8.290 nan 0.000 0.522 24 K N 0.238 120.598 120.400 -0.065 0.000 2.350 24 K HA 0.592 4.912 4.320 0.001 0.000 0.279 24 K C 0.074 176.537 176.600 -0.227 0.000 1.027 24 K CA -0.052 56.117 56.287 -0.197 0.000 0.969 24 K CB 1.007 33.350 32.500 -0.262 0.000 0.954 24 K HN 0.232 nan 8.250 nan 0.000 0.474 25 L N 3.375 124.356 121.223 -0.404 0.000 2.346 25 L HA 0.410 4.750 4.340 0.001 0.000 0.276 25 L C -1.108 175.300 176.870 -0.769 0.000 1.006 25 L CA -0.899 53.663 54.840 -0.464 0.000 0.817 25 L CB 0.957 42.720 42.059 -0.493 0.000 1.272 25 L HN 0.522 nan 8.230 nan 0.000 0.421 26 Y N 2.019 122.028 120.300 -0.485 0.000 2.341 26 Y HA 0.477 5.028 4.550 0.001 0.000 0.338 26 Y C -0.966 174.739 175.900 -0.325 0.000 0.965 26 Y CA -0.526 57.367 58.100 -0.345 0.000 1.108 26 Y CB 1.424 39.801 38.460 -0.139 0.000 1.180 26 Y HN 0.314 nan 8.280 nan 0.000 0.458 27 Y N 1.365 121.743 120.300 0.130 0.000 2.326 27 Y HA 0.320 4.871 4.550 0.001 0.000 0.329 27 Y C -0.008 175.934 175.900 0.069 0.000 0.973 27 Y CA -1.270 56.877 58.100 0.078 0.000 1.162 27 Y CB 1.936 40.419 38.460 0.038 0.000 1.147 27 Y HN 0.466 nan 8.280 nan 0.000 0.456 28 T N 2.551 117.238 114.554 0.222 0.000 2.794 28 T HA 0.103 4.454 4.350 0.001 0.000 0.296 28 T C 0.412 175.173 174.700 0.102 0.000 0.949 28 T CA -0.398 61.781 62.100 0.131 0.000 1.101 28 T CB 0.569 69.493 68.868 0.094 0.000 0.905 28 T HN 0.519 nan 8.240 nan 0.000 0.516 33 T N 0.814 115.496 114.554 0.213 0.000 2.879 33 T HA 0.594 4.945 4.350 0.001 0.000 0.290 33 T C -0.351 174.449 174.700 0.167 0.000 0.993 33 T CA -0.392 61.889 62.100 0.301 0.000 0.975 33 T CB 0.446 69.510 68.868 0.326 0.000 0.981 33 T HN 0.567 nan 8.240 nan 0.000 0.439 34 I N 3.362 124.021 120.570 0.147 0.000 2.379 34 I HA 0.220 4.390 4.170 0.001 0.000 0.290 34 I C 0.820 176.976 176.117 0.064 0.000 1.063 34 I CA -0.324 61.017 61.300 0.070 0.000 1.351 34 I CB 0.458 38.460 38.000 0.003 0.000 1.410 34 I HN 0.258 nan 8.210 nan 0.000 0.505 35 K N 6.406 126.834 120.400 0.046 0.000 2.368 35 K HA 0.290 4.610 4.320 0.001 0.000 0.282 35 K C -1.073 175.550 176.600 0.039 0.000 1.035 35 K CA -0.120 56.200 56.287 0.056 0.000 0.973 35 K CB 1.261 33.790 32.500 0.048 0.000 0.957 35 K HN 0.430 nan 8.250 nan 0.000 0.474 36 V N 7.239 127.200 119.914 0.077 0.000 2.443 36 V HA 0.499 4.619 4.120 0.001 0.000 0.293 36 V C -1.668 174.527 176.094 0.169 0.000 1.021 36 V CA -0.764 61.578 62.300 0.069 0.000 0.848 36 V CB 0.675 32.514 31.823 0.026 0.000 0.998 36 V HN 0.718 nan 8.190 nan 0.000 0.424 37 F N 6.517 126.459 119.950 -0.013 0.000 2.556 37 F HA 0.533 5.060 4.527 0.000 0.000 0.314 37 F C -0.056 175.738 175.800 -0.010 0.000 1.106 37 F CA -0.691 57.305 58.000 -0.006 0.000 0.911 37 F CB 1.777 40.774 39.000 -0.004 0.000 1.190 37 F HN 0.512 nan 8.300 nan 0.000 0.448 38 N N 4.527 122.737 118.700 -0.816 0.000 2.430 38 N HA 0.093 4.833 4.740 0.001 0.000 0.265 38 N C 0.830 175.915 175.510 -0.709 0.000 1.100 38 N CA 0.086 52.770 53.050 -0.610 0.000 0.961 38 N CB 1.811 40.034 38.487 -0.441 0.000 1.075 38 N HN 0.653 nan 8.380 nan 0.000 0.478 39 V N 5.000 124.756 119.914 -0.263 0.000 2.407 39 V HA -0.238 3.882 4.120 0.001 0.000 0.248 39 V C 2.239 178.283 176.094 -0.083 0.000 1.055 39 V CA 1.450 63.702 62.300 -0.081 0.000 1.049 39 V CB -0.292 31.520 31.823 -0.018 0.000 0.662 39 V HN 0.651 nan 8.190 nan 0.000 0.455 40 L N -0.546 120.601 121.223 -0.127 0.000 2.141 40 L HA -0.137 4.203 4.340 0.001 0.000 0.209 40 L C 2.254 179.070 176.870 -0.090 0.000 1.094 40 L CA 1.282 56.070 54.840 -0.086 0.000 0.763 40 L CB -0.752 41.259 42.059 -0.080 0.000 0.908 40 L HN 0.297 nan 8.230 nan 0.000 0.437 41 D N 0.416 120.702 120.400 -0.191 0.000 2.178 41 D HA -0.121 4.520 4.640 0.001 0.000 0.202 41 D C 2.183 178.507 176.300 0.039 0.000 0.974 41 D CA 1.460 55.375 54.000 -0.142 0.000 0.841 41 D CB -0.219 40.392 40.800 -0.314 0.000 0.953 41 D HN 0.346 nan 8.370 nan 0.000 0.478 42 G N 1.017 109.894 108.800 0.128 0.000 2.408 42 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 42 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 42 G C 1.593 176.563 174.900 0.117 0.000 1.150 42 G CA 0.157 45.420 45.100 0.272 0.000 0.776 42 G HN 0.168 nan 8.290 nan 0.000 0.542 43 I N 1.919 122.526 120.570 0.061 0.000 2.252 43 I HA -0.062 4.108 4.170 0.001 0.000 0.245 43 I C 3.058 179.183 176.117 0.013 0.000 1.102 43 I CA 1.277 62.592 61.300 0.025 0.000 1.385 43 I CB -1.628 36.374 38.000 0.004 0.000 1.064 43 I HN 0.222 nan 8.210 nan 0.000 0.414 44 G N 1.383 110.190 108.800 0.013 0.000 2.469 44 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 44 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 44 G C 1.857 176.774 174.900 0.027 0.000 1.150 44 G CA 0.679 45.787 45.100 0.014 0.000 0.763 44 G HN 0.336 nan 8.290 nan 0.000 0.561 45 I N 0.084 120.684 120.570 0.050 0.000 2.179 45 I HA -0.129 4.041 4.170 0.001 0.000 0.242 45 I C 2.734 178.870 176.117 0.033 0.000 1.088 45 I CA 1.015 62.347 61.300 0.053 0.000 1.357 45 I CB -0.051 38.000 38.000 0.085 0.000 1.051 45 I HN -0.013 nan 8.210 nan 0.000 0.409 46 K N 0.528 120.946 120.400 0.029 0.000 2.097 46 K HA -0.111 4.210 4.320 0.001 0.000 0.206 46 K C 2.064 178.663 176.600 -0.001 0.000 1.049 46 K CA 1.265 57.560 56.287 0.014 0.000 0.933 46 K CB -0.764 31.744 32.500 0.014 0.000 0.717 46 K HN 0.273 nan 8.250 nan 0.000 0.442 47 L N 0.521 121.737 121.223 -0.012 0.000 2.046 47 L HA -0.134 4.207 4.340 0.001 0.000 0.208 47 L C 2.134 178.993 176.870 -0.019 0.000 1.077 47 L CA 1.020 55.836 54.840 -0.039 0.000 0.747 47 L CB -0.123 41.897 42.059 -0.066 0.000 0.896 47 L HN 0.076 nan 8.230 nan 0.000 0.432 48 L N -1.149 120.075 121.223 0.002 0.000 2.141 48 L HA -0.207 4.133 4.340 0.001 0.000 0.209 48 L C 2.546 179.422 176.870 0.010 0.000 1.094 48 L CA 1.093 55.941 54.840 0.013 0.000 0.763 48 L CB -0.313 41.760 42.059 0.023 0.000 0.908 48 L HN 0.340 nan 8.230 nan 0.000 0.437 49 Q N -0.226 119.580 119.800 0.009 0.000 2.083 49 Q HA -0.098 4.242 4.340 0.001 0.000 0.198 49 Q C 0.835 176.840 176.000 0.009 0.000 0.969 49 Q CA 0.910 56.719 55.803 0.009 0.000 0.838 49 Q CB 0.133 28.878 28.738 0.011 0.000 0.900 49 Q HN 0.375 nan 8.270 nan 0.000 0.436 53 I N 2.711 123.281 120.570 -0.001 0.000 2.304 53 I HA 0.268 4.439 4.170 0.001 0.000 0.291 53 I C 0.453 176.555 176.117 -0.025 0.000 1.018 53 I CA -0.402 60.891 61.300 -0.012 0.000 1.260 53 I CB 1.494 39.493 38.000 -0.002 0.000 1.390 53 I HN -0.089 nan 8.210 nan 0.000 0.475 54 T N 7.438 121.953 114.554 -0.064 0.000 2.916 54 T HA 0.314 4.664 4.350 0.001 0.000 0.303 54 T C 0.026 174.666 174.700 -0.101 0.000 1.025 54 T CA -0.050 61.983 62.100 -0.112 0.000 1.142 54 T CB 0.326 69.020 68.868 -0.289 0.000 0.947 54 T HN 0.287 nan 8.240 nan 0.000 0.544 55 L N 2.459 123.643 121.223 -0.065 0.000 2.322 55 L HA 0.748 5.088 4.340 0.001 0.000 0.281 55 L C 0.127 176.984 176.870 -0.022 0.000 1.014 55 L CA -0.891 53.928 54.840 -0.035 0.000 0.815 55 L CB 1.439 43.495 42.059 -0.005 0.000 1.247 55 L HN 0.722 nan 8.230 nan 0.000 0.421 56 A N 3.198 126.009 122.820 -0.014 0.000 2.498 56 A HA 0.874 5.194 4.320 0.001 0.000 0.298 56 A C -1.288 176.314 177.584 0.031 0.000 1.075 56 A CA -0.518 51.546 52.037 0.046 0.000 0.714 56 A CB 2.173 21.220 19.000 0.078 0.000 1.299 56 A HN 0.354 nan 8.150 nan 0.000 0.407 57 V N 1.990 121.966 119.914 0.103 0.000 2.531 57 V HA 0.500 4.620 4.120 0.001 0.000 0.301 57 V C -0.787 175.412 176.094 0.175 0.000 1.034 57 V CA -0.130 62.215 62.300 0.075 0.000 0.865 57 V CB 1.457 33.316 31.823 0.060 0.000 0.995 57 V HN 0.697 nan 8.190 nan 0.000 0.424 58 I N 4.758 125.394 120.570 0.110 0.000 2.448 58 I HA 0.508 4.678 4.170 0.001 0.000 0.281 58 I C -0.245 175.958 176.117 0.143 0.000 1.027 58 I CA -0.101 61.304 61.300 0.174 0.000 1.111 58 I CB 1.800 39.923 38.000 0.204 0.000 1.236 58 I HN 0.699 nan 8.210 nan 0.000 0.452 59 S N 2.681 118.460 115.700 0.132 0.000 2.538 59 S HA 0.557 5.027 4.470 0.001 0.000 0.288 59 S C 0.713 175.371 174.600 0.097 0.000 1.108 59 S CA -0.403 57.860 58.200 0.105 0.000 0.971 59 S CB 1.926 65.173 63.200 0.079 0.000 1.041 59 S HN 0.677 nan 8.310 nan 0.000 0.483 60 G N 1.592 110.442 108.800 0.083 0.000 2.421 60 G HA2 -0.058 3.902 3.960 0.001 0.000 0.216 60 G HA3 -0.058 3.902 3.960 0.001 0.000 0.216 60 G C 0.662 175.597 174.900 0.059 0.000 1.171 60 G CA 0.158 45.299 45.100 0.068 0.000 0.775 60 G HN 0.775 nan 8.290 nan 0.000 0.543 61 R N 1.038 121.571 120.500 0.055 0.000 2.340 61 R HA 0.177 4.518 4.340 0.001 0.000 0.300 61 R C -0.982 175.349 176.300 0.051 0.000 1.069 61 R CA -0.551 55.578 56.100 0.049 0.000 0.984 61 R CB 0.495 30.821 30.300 0.045 0.000 1.003 61 R HN 0.100 nan 8.270 nan 0.000 0.459 62 D N 0.991 121.418 120.400 0.046 0.000 2.341 62 D HA 0.068 4.709 4.640 0.001 0.000 0.245 62 D C -1.177 175.148 176.300 0.042 0.000 1.106 62 D CA 0.451 54.476 54.000 0.042 0.000 0.905 62 D CB 1.361 42.182 40.800 0.035 0.000 1.202 62 D HN 0.348 nan 8.370 nan 0.000 0.426 63 S N 1.465 117.188 115.700 0.038 0.000 2.775 63 S HA 0.532 5.002 4.470 0.001 0.000 0.277 63 S C 0.567 175.185 174.600 0.030 0.000 1.156 63 S CA -0.174 58.051 58.200 0.041 0.000 1.081 63 S CB 0.855 64.085 63.200 0.050 0.000 1.054 63 S HN 0.480 nan 8.310 nan 0.000 0.482 64 A N 7.111 129.949 122.820 0.029 0.000 1.902 64 A HA 0.118 4.438 4.320 0.001 0.000 0.217 64 A C -0.276 177.312 177.584 0.008 0.000 1.181 64 A CA 1.331 53.378 52.037 0.017 0.000 0.623 64 A CB -1.244 17.769 19.000 0.020 0.000 0.818 64 A HN 0.670 nan 8.150 nan 0.000 0.443 65 P HA -0.024 nan 4.420 nan 0.000 0.214 65 P C 0.720 178.004 177.300 -0.027 0.000 1.162 65 P CA 0.780 63.884 63.100 0.007 0.000 0.874 65 P CB -0.206 31.517 31.700 0.038 0.000 0.784 66 L N -0.841 120.380 121.223 -0.002 0.000 2.475 66 L HA 0.102 4.442 4.340 0.001 0.000 0.250 66 L C 2.058 178.904 176.870 -0.039 0.000 1.224 66 L CA -0.152 54.670 54.840 -0.031 0.000 0.821 66 L CB -0.305 41.790 42.059 0.059 0.000 1.141 66 L HN -0.025 nan 8.230 nan 0.000 0.494 67 I N -2.507 118.032 120.570 -0.052 0.000 4.327 67 I HA -0.456 3.715 4.170 0.001 0.000 0.074 67 I C 1.814 177.892 176.117 -0.064 0.000 0.569 67 I CA 1.619 62.894 61.300 -0.042 0.000 1.123 67 I CB -1.109 36.881 38.000 -0.017 0.000 1.000 67 I HN 0.844 nan 8.210 nan 0.000 0.171 68 T N 0.339 114.852 114.554 -0.069 0.000 2.674 68 T HA -0.235 4.115 4.350 0.001 0.000 0.265 68 T C 1.582 176.208 174.700 -0.124 0.000 1.039 68 T CA 2.179 64.232 62.100 -0.078 0.000 1.150 68 T CB -0.249 68.581 68.868 -0.063 0.000 0.864 68 T HN 0.309 nan 8.240 nan 0.000 0.427 69 R N 0.677 121.059 120.500 -0.198 0.000 2.083 69 R HA -0.010 4.330 4.340 0.001 0.000 0.237 69 R C 2.139 178.268 176.300 -0.285 0.000 1.137 69 R CA 1.306 57.206 56.100 -0.334 0.000 0.951 69 R CB -0.970 28.933 30.300 -0.663 0.000 0.851 69 R HN 0.239 nan 8.270 nan 0.000 0.434 70 L N 0.698 121.791 121.223 -0.217 0.000 2.046 70 L HA -0.120 4.221 4.340 0.001 0.000 0.208 70 L C 2.168 178.995 176.870 -0.072 0.000 1.077 70 L CA 1.874 56.648 54.840 -0.111 0.000 0.747 70 L CB -0.485 41.546 42.059 -0.046 0.000 0.896 70 L HN 0.140 nan 8.230 nan 0.000 0.432 71 K N -0.619 119.738 120.400 -0.071 0.000 2.097 71 K HA -0.161 4.159 4.320 0.001 0.000 0.205 71 K C 2.033 178.602 176.600 -0.050 0.000 1.050 71 K CA 1.267 57.523 56.287 -0.051 0.000 0.938 71 K CB -0.080 32.391 32.500 -0.048 0.000 0.718 71 K HN 0.367 nan 8.250 nan 0.000 0.442 72 E N 0.535 120.693 120.200 -0.070 0.000 2.110 72 E HA -0.158 4.192 4.350 0.001 0.000 0.193 72 E C 1.684 178.252 176.600 -0.053 0.000 0.988 72 E CA 0.874 57.236 56.400 -0.064 0.000 0.804 72 E CB 0.017 29.666 29.700 -0.085 0.000 0.745 72 E HN 0.244 nan 8.360 nan 0.000 0.458 73 L N -0.878 120.308 121.223 -0.062 0.000 2.554 73 L HA 0.083 4.423 4.340 0.001 0.000 0.226 73 L C 1.463 178.326 176.870 -0.012 0.000 1.137 73 L CA 0.559 55.380 54.840 -0.032 0.000 0.863 73 L CB 0.202 42.246 42.059 -0.026 0.000 0.985 73 L HN 0.350 nan 8.230 nan 0.000 0.451 74 G N -0.663 108.127 108.800 -0.016 0.000 2.192 74 G HA2 -0.211 3.750 3.960 0.001 0.000 0.193 74 G HA3 -0.211 3.750 3.960 0.001 0.000 0.193 74 G C 0.161 175.063 174.900 0.002 0.000 0.999 74 G CA -0.204 44.893 45.100 -0.004 0.000 0.659 74 G HN 0.021 nan 8.290 nan 0.000 0.503 75 V N 1.033 120.946 119.914 -0.003 0.000 2.479 75 V HA 0.386 4.507 4.120 0.001 0.000 0.281 75 V C 1.127 177.221 176.094 -0.000 0.000 1.031 75 V CA 1.077 63.379 62.300 0.004 0.000 1.038 75 V CB 1.213 33.039 31.823 0.006 0.000 0.981 75 V HN 0.502 nan 8.190 nan 0.000 0.478 76 E N 2.020 122.228 120.200 0.014 0.000 2.367 76 E HA 0.100 4.451 4.350 0.001 0.000 0.204 76 E C 0.235 176.833 176.600 -0.003 0.000 0.840 76 E CA -0.218 56.187 56.400 0.007 0.000 1.051 76 E CB 0.441 30.159 29.700 0.029 0.000 1.051 76 E HN 0.607 nan 8.360 nan 0.000 0.509 77 E N 1.711 121.940 120.200 0.047 0.000 1.791 77 E HA 0.154 4.504 4.350 0.001 0.000 0.263 77 E C -0.550 176.060 176.600 0.016 0.000 1.213 77 E CA 0.411 56.857 56.400 0.077 0.000 0.991 77 E CB -0.011 29.831 29.700 0.238 0.000 1.068 77 E HN 0.257 nan 8.360 nan 0.000 0.417 78 I N 2.966 123.398 120.570 -0.231 0.000 2.436 78 I HA 0.258 4.428 4.170 0.001 0.000 0.289 78 I C -0.876 175.002 176.117 -0.398 0.000 1.010 78 I CA -0.889 60.313 61.300 -0.164 0.000 1.098 78 I CB 1.139 39.082 38.000 -0.093 0.000 1.266 78 I HN 0.218 nan 8.210 nan 0.000 0.434 79 Y N 3.770 124.096 120.300 0.044 0.000 2.326 79 Y HA 0.480 5.030 4.550 0.001 0.000 0.329 79 Y C 0.254 176.183 175.900 0.048 0.000 0.973 79 Y CA -0.834 57.297 58.100 0.051 0.000 1.162 79 Y CB 2.149 40.650 38.460 0.068 0.000 1.147 79 Y HN 0.475 nan 8.280 nan 0.000 0.456 80 T N 0.010 114.649 114.554 0.141 0.000 2.887 80 T HA 0.897 5.247 4.350 0.001 0.000 0.288 80 T C 0.225 174.981 174.700 0.094 0.000 1.021 80 T CA -0.374 61.787 62.100 0.102 0.000 1.000 80 T CB 1.790 70.693 68.868 0.058 0.000 1.034 80 T HN 1.309 nan 8.240 nan 0.000 0.467 85 K N 0.016 120.433 120.400 0.029 0.000 2.319 85 K HA 0.533 4.853 4.320 0.001 0.000 0.265 85 K C 0.779 177.381 176.600 0.002 0.000 1.000 85 K CA 0.113 56.416 56.287 0.027 0.000 0.943 85 K CB 0.866 33.376 32.500 0.017 0.000 0.950 85 K HN 0.722 nan 8.250 nan 0.000 0.485 86 L N -0.137 121.103 121.223 0.027 0.000 5.060 86 L HA -0.343 3.998 4.340 0.001 0.000 0.408 86 L C 1.325 178.244 176.870 0.081 0.000 0.917 86 L CA 2.591 57.465 54.840 0.056 0.000 1.627 86 L CB -1.441 40.615 42.059 -0.005 0.000 1.732 86 L HN 0.948 nan 8.230 nan 0.000 0.611 87 E N -0.260 119.971 120.200 0.051 0.000 2.127 87 E HA 0.209 4.560 4.350 0.001 0.000 0.191 87 E C 1.713 178.318 176.600 0.008 0.000 0.964 87 E CA 1.091 57.511 56.400 0.033 0.000 0.832 87 E CB -0.519 29.195 29.700 0.023 0.000 0.790 87 E HN 0.664 nan 8.360 nan 0.000 0.465 88 I N -0.520 120.044 120.570 -0.009 0.000 2.353 88 I HA -0.098 4.072 4.170 0.001 0.000 0.248 88 I C 2.652 178.693 176.117 -0.127 0.000 1.119 88 I CA 1.384 62.603 61.300 -0.135 0.000 1.417 88 I CB -0.197 37.694 38.000 -0.181 0.000 1.078 88 I HN 0.460 nan 8.210 nan 0.000 0.421 89 Y N 2.228 122.474 120.300 -0.090 0.000 2.114 89 Y HA -0.304 4.247 4.550 0.000 0.000 0.282 89 Y C 2.540 178.426 175.900 -0.023 0.000 1.165 89 Y CA 1.718 59.800 58.100 -0.030 0.000 1.148 89 Y CB -0.009 38.451 38.460 0.000 0.000 0.972 89 Y HN 0.092 nan 8.280 nan 0.000 0.504 90 E N 0.695 120.828 120.200 -0.113 0.000 2.153 90 E HA -0.179 4.171 4.350 0.001 0.000 0.194 90 E C 2.011 178.523 176.600 -0.148 0.000 0.988 90 E CA 1.267 57.563 56.400 -0.173 0.000 0.811 90 E CB -0.192 29.495 29.700 -0.022 0.000 0.746 90 E HN 0.599 nan 8.360 nan 0.000 0.466 91 K N 0.388 120.723 120.400 -0.109 0.000 2.026 91 K HA -0.071 4.250 4.320 0.001 0.000 0.208 91 K C 2.341 178.913 176.600 -0.046 0.000 1.048 91 K CA 1.129 57.374 56.287 -0.070 0.000 0.929 91 K CB -0.196 32.266 32.500 -0.062 0.000 0.713 91 K HN 0.099 nan 8.250 nan 0.000 0.439 92 I N 1.171 121.688 120.570 -0.088 0.000 2.179 92 I HA -0.281 3.889 4.170 0.001 0.000 0.242 92 I C 2.526 178.686 176.117 0.071 0.000 1.088 92 I CA 1.152 62.490 61.300 0.063 0.000 1.357 92 I CB -0.311 37.699 38.000 0.017 0.000 1.051 92 I HN 0.126 nan 8.210 nan 0.000 0.409 93 K N 1.175 121.477 120.400 -0.163 0.000 2.059 93 K HA -0.303 4.017 4.320 0.001 0.000 0.212 93 K C 2.122 178.691 176.600 -0.052 0.000 1.050 93 K CA 2.217 58.391 56.287 -0.189 0.000 0.927 93 K CB -0.059 32.160 32.500 -0.468 0.000 0.714 93 K HN 0.143 nan 8.250 nan 0.000 0.447 94 E N 0.590 120.755 120.200 -0.057 0.000 2.107 94 E HA -0.133 4.218 4.350 0.001 0.000 0.191 94 E C 1.795 178.387 176.600 -0.013 0.000 0.982 94 E CA 1.271 57.655 56.400 -0.028 0.000 0.809 94 E CB 0.042 29.723 29.700 -0.033 0.000 0.756 94 E HN 0.246 nan 8.360 nan 0.000 0.459 95 K N -0.944 119.454 120.400 -0.004 0.000 2.097 95 K HA -0.163 4.158 4.320 0.001 0.000 0.206 95 K C 0.891 177.366 176.600 -0.208 0.000 1.049 95 K CA 1.323 57.556 56.287 -0.090 0.000 0.933 95 K CB -0.094 32.366 32.500 -0.067 0.000 0.717 95 K HN 0.260 nan 8.250 nan 0.000 0.442 96 Y N 0.279 120.573 120.300 -0.010 0.000 2.458 96 Y HA 0.195 4.746 4.550 0.000 0.000 0.256 96 Y C 0.254 176.149 175.900 -0.008 0.000 1.159 96 Y CA -0.176 57.923 58.100 -0.002 0.000 1.261 96 Y CB 0.727 39.190 38.460 0.005 0.000 1.119 96 Y HN -0.122 nan 8.280 nan 0.000 0.524 97 S N 1.458 117.204 115.700 0.077 0.000 3.484 97 S HA -0.185 4.285 4.470 0.001 0.000 0.384 97 S C -0.355 174.277 174.600 0.053 0.000 0.932 97 S CA 0.387 58.612 58.200 0.041 0.000 1.293 97 S CB -1.715 61.497 63.200 0.021 0.000 0.919 97 S HN 0.324 nan 8.310 nan 0.000 0.540 98 L N 0.233 121.486 121.223 0.049 0.000 2.303 98 L HA 0.579 4.919 4.340 0.001 0.000 0.266 98 L C 0.565 177.450 176.870 0.025 0.000 1.011 98 L CA -1.075 53.791 54.840 0.043 0.000 0.818 98 L CB 1.147 43.236 42.059 0.050 0.000 1.326 98 L HN 0.066 nan 8.230 nan 0.000 0.435 99 K N 0.091 120.515 120.400 0.040 0.000 2.090 99 K HA 0.167 4.487 4.320 0.001 0.000 0.249 99 K C 0.075 176.726 176.600 0.084 0.000 0.995 99 K CA -0.803 55.514 56.287 0.050 0.000 0.914 99 K CB 0.983 33.512 32.500 0.048 0.000 1.057 99 K HN 0.473 nan 8.250 nan 0.000 0.462 100 D N 1.836 122.306 120.400 0.117 0.000 2.123 100 D HA -0.205 4.435 4.640 0.001 0.000 0.196 100 D C 1.508 177.904 176.300 0.159 0.000 0.992 100 D CA 1.598 55.714 54.000 0.192 0.000 0.833 100 D CB 0.133 41.035 40.800 0.169 0.000 0.954 100 D HN 0.667 nan 8.370 nan 0.000 0.455 101 E N 0.790 121.055 120.200 0.109 0.000 2.333 101 E HA -0.153 4.197 4.350 0.001 0.000 0.198 101 E C 1.179 177.836 176.600 0.095 0.000 1.007 101 E CA 0.872 57.329 56.400 0.094 0.000 0.845 101 E CB -0.235 29.505 29.700 0.066 0.000 0.766 101 E HN 0.352 nan 8.360 nan 0.000 0.507 102 E N 0.480 120.737 120.200 0.096 0.000 2.472 102 E HA 0.195 4.546 4.350 0.001 0.000 0.196 102 E C 0.257 176.918 176.600 0.100 0.000 1.033 102 E CA -0.108 56.339 56.400 0.077 0.000 0.886 102 E CB 0.475 30.209 29.700 0.057 0.000 0.944 102 E HN 0.314 nan 8.360 nan 0.000 0.492 103 I N 0.834 121.497 120.570 0.156 0.000 2.437 103 I HA 0.345 4.516 4.170 0.001 0.000 0.298 103 I C 0.538 176.805 176.117 0.251 0.000 0.984 103 I CA -0.785 60.639 61.300 0.205 0.000 1.214 103 I CB 1.757 39.941 38.000 0.308 0.000 1.365 103 I HN -0.135 nan 8.210 nan 0.000 0.469 104 G N 4.007 112.964 108.800 0.262 0.000 2.511 104 G HA2 0.721 4.681 3.960 0.001 0.000 0.318 104 G HA3 0.721 4.681 3.960 0.001 0.000 0.318 104 G C -1.826 173.234 174.900 0.267 0.000 1.210 104 G CA -0.328 44.961 45.100 0.315 0.000 0.969 104 G HN 0.375 nan 8.290 nan 0.000 0.484 105 F N 0.821 120.791 119.950 0.033 0.000 2.588 105 F HA 0.547 5.075 4.527 0.001 0.000 0.318 105 F C -0.812 174.957 175.800 -0.052 0.000 1.155 105 F CA -1.086 56.911 58.000 -0.005 0.000 0.967 105 F CB 1.927 40.901 39.000 -0.044 0.000 1.236 105 F HN 0.400 nan 8.300 nan 0.000 0.455 106 I N 5.798 126.276 120.570 -0.153 0.000 2.330 106 I HA 0.746 4.916 4.170 0.001 0.000 0.289 106 I C -0.386 175.754 176.117 0.038 0.000 1.001 106 I CA -0.052 61.230 61.300 -0.029 0.000 1.193 106 I CB 0.524 38.493 38.000 -0.052 0.000 1.345 106 I HN 0.681 nan 8.210 nan 0.000 0.461 107 G N 3.757 112.669 108.800 0.186 0.000 2.533 107 G HA2 0.390 4.350 3.960 0.001 0.000 0.304 107 G HA3 0.390 4.350 3.960 0.001 0.000 0.304 107 G C -1.060 173.894 174.900 0.089 0.000 1.263 107 G CA -0.339 44.898 45.100 0.229 0.000 0.964 107 G HN 0.625 nan 8.290 nan 0.000 0.479 108 D N -0.857 119.590 120.400 0.078 0.000 2.712 108 D HA 0.173 4.813 4.640 0.001 0.000 0.300 108 D C -0.848 175.469 176.300 0.028 0.000 1.521 108 D CA -0.217 53.803 54.000 0.032 0.000 0.790 108 D CB 0.359 41.172 40.800 0.021 0.000 1.155 108 D HN 0.248 nan 8.370 nan 0.000 0.456 109 D N -0.381 120.040 120.400 0.034 0.000 2.753 109 D HA 0.065 4.706 4.640 0.001 0.000 0.224 109 D C 1.507 177.803 176.300 -0.006 0.000 1.213 109 D CA -0.485 53.527 54.000 0.020 0.000 0.833 109 D CB 2.473 43.298 40.800 0.042 0.000 1.607 109 D HN -0.061 nan 8.370 nan 0.000 0.463 110 V N 0.960 120.864 119.914 -0.016 0.000 2.759 110 V HA -0.067 4.054 4.120 0.001 0.000 0.256 110 V C 1.780 177.845 176.094 -0.048 0.000 1.080 110 V CA 0.832 63.111 62.300 -0.034 0.000 1.101 110 V CB -0.572 31.233 31.823 -0.028 0.000 0.698 110 V HN 0.425 nan 8.190 nan 0.000 0.477 111 V N 1.463 121.356 119.914 -0.035 0.000 2.970 111 V HA -0.119 4.002 4.120 0.001 0.000 0.260 111 V C 2.203 178.239 176.094 -0.097 0.000 1.100 111 V CA 1.979 64.252 62.300 -0.045 0.000 1.122 111 V CB -0.816 31.002 31.823 -0.009 0.000 0.721 111 V HN 0.575 nan 8.190 nan 0.000 0.483 112 D N -0.051 120.280 120.400 -0.115 0.000 2.289 112 D HA 0.023 4.664 4.640 0.001 0.000 0.207 112 D C 2.051 178.142 176.300 -0.348 0.000 0.966 112 D CA 0.614 54.442 54.000 -0.286 0.000 0.868 112 D CB 0.045 40.748 40.800 -0.163 0.000 0.943 112 D HN 0.377 nan 8.370 nan 0.000 0.514 113 I N 1.937 122.384 120.570 -0.204 0.000 2.151 113 I HA -0.319 3.851 4.170 0.001 0.000 0.243 113 I C 2.625 178.617 176.117 -0.208 0.000 1.080 113 I CA 1.593 62.786 61.300 -0.178 0.000 1.339 113 I CB -0.346 37.588 38.000 -0.110 0.000 1.039 113 I HN 0.110 nan 8.210 nan 0.000 0.409 114 E N 0.874 120.955 120.200 -0.198 0.000 2.153 114 E HA -0.107 4.243 4.350 0.001 0.000 0.194 114 E C 1.182 177.617 176.600 -0.276 0.000 0.988 114 E CA 0.743 57.030 56.400 -0.187 0.000 0.811 114 E CB -0.337 29.281 29.700 -0.135 0.000 0.746 114 E HN 0.254 nan 8.360 nan 0.000 0.466 118 K N 1.418 121.724 120.400 -0.156 0.000 2.137 118 K HA 0.061 4.381 4.320 0.001 0.000 0.202 118 K C 1.015 177.591 176.600 -0.040 0.000 1.052 118 K CA 0.974 57.199 56.287 -0.102 0.000 0.961 118 K CB 0.181 32.586 32.500 -0.159 0.000 0.741 118 K HN 0.041 nan 8.250 nan 0.000 0.452 119 V N -0.595 119.268 119.914 -0.085 0.000 2.924 119 V HA 0.223 4.343 4.120 0.001 0.000 0.305 119 V C 1.340 177.489 176.094 0.092 0.000 1.073 119 V CA -0.021 62.307 62.300 0.047 0.000 1.098 119 V CB 1.156 33.021 31.823 0.069 0.000 1.000 119 V HN 0.289 nan 8.190 nan 0.000 0.484 120 G N 2.472 111.361 108.800 0.149 0.000 2.422 120 G HA2 -0.135 3.825 3.960 0.001 0.000 0.218 120 G HA3 -0.135 3.825 3.960 0.001 0.000 0.218 120 G C 0.451 175.503 174.900 0.252 0.000 1.140 120 G CA 0.789 45.987 45.100 0.164 0.000 0.775 120 G HN 0.834 nan 8.290 nan 0.000 0.545 121 F N 2.788 122.783 119.950 0.075 0.000 2.531 121 F HA 0.450 4.977 4.527 0.001 0.000 0.333 121 F C -2.452 173.413 175.800 0.107 0.000 1.292 121 F CA -3.733 54.316 58.000 0.081 0.000 1.184 121 F CB 1.704 40.746 39.000 0.070 0.000 1.426 121 F HN -0.114 nan 8.300 nan 0.000 0.559 122 P HA 0.268 nan 4.420 nan 0.000 0.281 122 P C -0.980 176.163 177.300 -0.263 0.000 1.252 122 P CA -0.002 63.027 63.100 -0.118 0.000 0.778 122 P CB 2.224 33.886 31.700 -0.063 0.000 0.895 123 V N 2.823 122.618 119.914 -0.198 0.000 2.656 123 V HA 0.705 4.825 4.120 0.001 0.000 0.307 123 V C 0.130 176.178 176.094 -0.076 0.000 1.051 123 V CA -0.816 61.371 62.300 -0.188 0.000 0.893 123 V CB 1.816 33.517 31.823 -0.203 0.000 0.999 123 V HN 0.736 nan 8.190 nan 0.000 0.426 124 A N 3.845 126.605 122.820 -0.101 0.000 2.350 124 A HA 0.846 5.166 4.320 0.001 0.000 0.324 124 A C -0.584 176.936 177.584 -0.107 0.000 1.118 124 A CA -0.593 51.396 52.037 -0.080 0.000 0.783 124 A CB 1.625 20.576 19.000 -0.082 0.000 1.236 124 A HN 0.628 nan 8.150 nan 0.000 0.457 125 V N 2.929 122.801 119.914 -0.070 0.000 2.686 125 V HA 0.073 4.193 4.120 0.001 0.000 0.295 125 V C 1.968 178.010 176.094 -0.087 0.000 1.055 125 V CA 0.180 62.435 62.300 -0.074 0.000 1.050 125 V CB 1.009 32.807 31.823 -0.041 0.000 0.984 125 V HN 1.123 nan 8.190 nan 0.000 0.482 126 R N 4.898 125.340 120.500 -0.098 0.000 2.196 126 R HA -0.242 4.099 4.340 0.001 0.000 0.244 126 R C 1.531 177.791 176.300 -0.066 0.000 1.121 126 R CA 2.851 58.897 56.100 -0.090 0.000 0.930 126 R CB -0.503 29.753 30.300 -0.075 0.000 0.890 126 R HN 0.928 nan 8.270 nan 0.000 0.435 127 N N -0.268 118.402 118.700 -0.050 0.000 2.322 127 N HA 0.148 4.888 4.740 0.001 0.000 0.194 127 N C -0.427 175.062 175.510 -0.034 0.000 1.126 127 N CA 0.505 53.531 53.050 -0.039 0.000 0.845 127 N CB -0.174 38.294 38.487 -0.031 0.000 0.976 127 N HN 0.396 nan 8.380 nan 0.000 0.475 128 A N 0.556 123.353 122.820 -0.038 0.000 2.507 128 A HA 0.245 4.566 4.320 0.001 0.000 0.235 128 A C 0.431 177.996 177.584 -0.032 0.000 1.070 128 A CA -0.448 51.570 52.037 -0.031 0.000 0.768 128 A CB 0.197 19.177 19.000 -0.033 0.000 1.011 128 A HN 0.218 nan 8.150 nan 0.000 0.502 129 V N 1.465 121.363 119.914 -0.026 0.000 2.788 129 V HA 0.012 4.132 4.120 0.001 0.000 0.307 129 V C 1.521 177.596 176.094 -0.031 0.000 1.069 129 V CA 1.009 63.293 62.300 -0.026 0.000 1.173 129 V CB 0.752 32.562 31.823 -0.022 0.000 0.925 129 V HN 1.149 nan 8.190 nan 0.000 0.492 130 E N 3.732 123.914 120.200 -0.030 0.000 2.219 130 E HA -0.200 4.150 4.350 0.001 0.000 0.198 130 E C 1.696 178.276 176.600 -0.034 0.000 0.998 130 E CA 1.908 58.288 56.400 -0.033 0.000 0.818 130 E CB 0.017 29.700 29.700 -0.028 0.000 0.741 130 E HN 0.835 nan 8.360 nan 0.000 0.477 131 E N -0.151 120.030 120.200 -0.032 0.000 2.058 131 E HA -0.146 4.204 4.350 0.001 0.000 0.194 131 E C 2.228 178.803 176.600 -0.042 0.000 0.997 131 E CA 1.421 57.800 56.400 -0.035 0.000 0.801 131 E CB -0.481 29.200 29.700 -0.032 0.000 0.746 131 E HN 0.271 nan 8.360 nan 0.000 0.450 132 V N 1.422 121.311 119.914 -0.041 0.000 2.295 132 V HA -0.238 3.883 4.120 0.001 0.000 0.246 132 V C 2.445 178.509 176.094 -0.050 0.000 1.049 132 V CA 1.818 64.091 62.300 -0.046 0.000 1.024 132 V CB -0.494 31.308 31.823 -0.034 0.000 0.648 132 V HN 0.185 nan 8.190 nan 0.000 0.447 133 R N 0.873 121.343 120.500 -0.050 0.000 2.096 133 R HA -0.166 4.174 4.340 0.001 0.000 0.235 133 R C 2.298 178.566 176.300 -0.053 0.000 1.127 133 R CA 1.639 57.704 56.100 -0.059 0.000 0.968 133 R CB -0.360 29.904 30.300 -0.060 0.000 0.861 133 R HN 0.679 nan 8.270 nan 0.000 0.440 134 K N 0.118 120.492 120.400 -0.044 0.000 2.439 134 K HA 0.012 4.332 4.320 0.001 0.000 0.197 134 K C 1.457 178.036 176.600 -0.036 0.000 1.041 134 K CA 0.859 57.124 56.287 -0.036 0.000 0.970 134 K CB 0.250 32.732 32.500 -0.030 0.000 0.773 134 K HN -0.009 nan 8.250 nan 0.000 0.479 135 V N 1.230 121.117 119.914 -0.046 0.000 3.354 135 V HA 0.124 4.245 4.120 0.001 0.000 0.258 135 V C 1.087 177.151 176.094 -0.050 0.000 1.159 135 V CA 0.538 62.807 62.300 -0.051 0.000 1.125 135 V CB 0.165 31.947 31.823 -0.068 0.000 0.774 135 V HN 0.428 nan 8.190 nan 0.000 0.464 136 A N -0.268 122.520 122.820 -0.054 0.000 2.316 136 A HA 0.457 4.778 4.320 0.001 0.000 0.284 136 A C 1.025 178.589 177.584 -0.034 0.000 1.115 136 A CA 0.146 52.146 52.037 -0.063 0.000 0.812 136 A CB 1.352 20.300 19.000 -0.085 0.000 1.064 136 A HN 0.029 nan 8.150 nan 0.000 0.489 137 V N 1.353 121.253 119.914 -0.023 0.000 2.951 137 V HA 0.133 4.253 4.120 0.001 0.000 0.255 137 V C -0.088 176.086 176.094 0.134 0.000 1.088 137 V CA 1.408 63.744 62.300 0.059 0.000 1.109 137 V CB -0.746 31.149 31.823 0.120 0.000 0.724 137 V HN 0.765 nan 8.190 nan 0.000 0.471 138 Y N -0.080 120.162 120.300 -0.097 0.000 2.457 138 Y HA 0.641 5.191 4.550 0.001 0.000 0.343 138 Y C -0.727 175.124 175.900 -0.083 0.000 0.994 138 Y CA -1.859 56.203 58.100 -0.062 0.000 1.031 138 Y CB 1.615 40.056 38.460 -0.032 0.000 1.246 138 Y HN 0.017 nan 8.280 nan 0.000 0.449 139 I N 5.301 125.437 120.570 -0.723 0.000 2.406 139 I HA 0.343 4.513 4.170 0.001 0.000 0.290 139 I C 0.017 175.568 176.117 -0.944 0.000 0.999 139 I CA -0.967 59.966 61.300 -0.611 0.000 1.124 139 I CB 2.144 39.957 38.000 -0.311 0.000 1.289 139 I HN 0.727 nan 8.210 nan 0.000 0.441 140 T N 1.780 115.977 114.554 -0.596 0.000 2.899 140 T HA 0.152 4.503 4.350 0.001 0.000 0.295 140 T C 0.757 175.331 174.700 -0.209 0.000 1.033 140 T CA -0.547 61.331 62.100 -0.370 0.000 1.084 140 T CB 1.435 70.242 68.868 -0.102 0.000 0.979 140 T HN 0.500 nan 8.240 nan 0.000 0.532 141 Q N 0.635 120.378 119.800 -0.096 0.000 2.245 141 Q HA 0.118 4.459 4.340 0.001 0.000 0.201 141 Q C 0.775 176.749 176.000 -0.044 0.000 0.955 141 Q CA 1.000 56.769 55.803 -0.056 0.000 0.870 141 Q CB 0.034 28.765 28.738 -0.012 0.000 0.945 141 Q HN 0.627 nan 8.270 nan 0.000 0.461 142 R N 1.654 122.134 120.500 -0.033 0.000 2.404 142 R HA 0.245 4.585 4.340 0.001 0.000 0.291 142 R C 0.069 176.346 176.300 -0.037 0.000 1.025 142 R CA -0.588 55.494 56.100 -0.029 0.000 0.991 142 R CB 0.688 30.977 30.300 -0.019 0.000 1.053 142 R HN 0.125 nan 8.270 nan 0.000 0.479 143 N N 0.300 118.980 118.700 -0.034 0.000 2.288 143 N HA 0.006 4.747 4.740 0.001 0.000 0.237 143 N C 0.275 175.767 175.510 -0.030 0.000 1.311 143 N CA 0.175 53.205 53.050 -0.033 0.000 0.909 143 N CB 0.296 38.767 38.487 -0.027 0.000 1.167 143 N HN 0.678 nan 8.380 nan 0.000 0.476 144 G N -1.621 107.163 108.800 -0.025 0.000 2.272 144 G HA2 0.358 4.318 3.960 0.001 0.000 0.247 144 G HA3 0.358 4.318 3.960 0.001 0.000 0.247 144 G C 1.009 175.894 174.900 -0.025 0.000 1.272 144 G CA 0.294 45.381 45.100 -0.021 0.000 0.921 144 G HN 0.800 nan 8.290 nan 0.000 0.495 145 G N 1.762 110.538 108.800 -0.039 0.000 2.213 145 G HA2 -0.272 3.688 3.960 0.001 0.000 0.226 145 G HA3 -0.272 3.688 3.960 0.001 0.000 0.226 145 G C 0.968 175.827 174.900 -0.069 0.000 0.992 145 G CA 0.663 45.732 45.100 -0.051 0.000 0.632 145 G HN 1.015 nan 8.290 nan 0.000 0.511 146 E N 0.432 120.598 120.200 -0.057 0.000 2.465 146 E HA 0.440 4.790 4.350 0.001 0.000 0.191 146 E C 1.341 177.901 176.600 -0.068 0.000 1.053 146 E CA 0.631 56.996 56.400 -0.058 0.000 0.869 146 E CB 0.137 29.814 29.700 -0.038 0.000 0.977 146 E HN 1.684 nan 8.360 nan 0.000 0.483 147 G N 0.637 109.387 108.800 -0.082 0.000 2.245 147 G HA2 -0.150 3.810 3.960 0.001 0.000 0.130 147 G HA3 -0.150 3.810 3.960 0.001 0.000 0.130 147 G C 0.716 175.593 174.900 -0.040 0.000 1.040 147 G CA -0.059 44.993 45.100 -0.080 0.000 0.713 147 G HN 0.411 nan 8.290 nan 0.000 0.488 148 A N -0.117 122.683 122.820 -0.032 0.000 1.930 148 A HA 0.205 4.526 4.320 0.001 0.000 0.217 148 A C 2.319 179.918 177.584 0.025 0.000 1.175 148 A CA 1.836 53.873 52.037 -0.001 0.000 0.627 148 A CB -0.205 18.788 19.000 -0.011 0.000 0.815 148 A HN 1.077 nan 8.150 nan 0.000 0.443 149 L N -0.210 121.016 121.223 0.005 0.000 2.093 149 L HA -0.133 4.208 4.340 0.001 0.000 0.208 149 L C 2.541 179.432 176.870 0.035 0.000 1.085 149 L CA 2.190 57.044 54.840 0.024 0.000 0.755 149 L CB -0.732 41.335 42.059 0.013 0.000 0.904 149 L HN 0.559 nan 8.230 nan 0.000 0.435 150 R N 0.261 120.768 120.500 0.011 0.000 2.096 150 R HA -0.242 4.098 4.340 0.001 0.000 0.235 150 R C 2.059 178.381 176.300 0.036 0.000 1.127 150 R CA 1.819 57.927 56.100 0.012 0.000 0.968 150 R CB -0.227 30.065 30.300 -0.013 0.000 0.861 150 R HN 0.514 nan 8.270 nan 0.000 0.440 151 E N -0.063 120.169 120.200 0.054 0.000 2.110 151 E HA -0.133 4.218 4.350 0.001 0.000 0.193 151 E C 1.866 178.540 176.600 0.123 0.000 0.988 151 E CA 1.292 57.746 56.400 0.090 0.000 0.804 151 E CB 0.168 29.939 29.700 0.118 0.000 0.745 151 E HN 0.217 nan 8.360 nan 0.000 0.458 152 V N 1.145 121.147 119.914 0.147 0.000 2.358 152 V HA -0.240 3.881 4.120 0.001 0.000 0.246 152 V C 2.435 178.607 176.094 0.130 0.000 1.047 152 V CA 1.698 64.105 62.300 0.179 0.000 1.035 152 V CB -0.706 31.241 31.823 0.206 0.000 0.658 152 V HN 0.421 nan 8.190 nan 0.000 0.452 153 A N -0.385 122.490 122.820 0.091 0.000 1.902 153 A HA -0.259 4.061 4.320 0.001 0.000 0.217 153 A C 2.177 179.804 177.584 0.071 0.000 1.181 153 A CA 1.947 54.023 52.037 0.064 0.000 0.623 153 A CB -0.511 18.508 19.000 0.033 0.000 0.818 153 A HN 0.602 nan 8.150 nan 0.000 0.443 154 E N -0.880 119.359 120.200 0.064 0.000 2.070 154 E HA -0.237 4.113 4.350 0.001 0.000 0.197 154 E C 1.967 178.642 176.600 0.126 0.000 1.004 154 E CA 1.441 57.895 56.400 0.090 0.000 0.805 154 E CB -0.280 29.453 29.700 0.055 0.000 0.744 154 E HN 0.497 nan 8.360 nan 0.000 0.451 155 L N 0.970 122.222 121.223 0.048 0.000 2.017 155 L HA -0.173 4.168 4.340 0.001 0.000 0.208 155 L C 2.117 179.006 176.870 0.031 0.000 1.073 155 L CA 1.503 56.334 54.840 -0.015 0.000 0.745 155 L CB -0.262 41.667 42.059 -0.218 0.000 0.894 155 L HN 0.135 nan 8.230 nan 0.000 0.432 156 I N -1.186 119.391 120.570 0.012 0.000 2.163 156 I HA -0.371 3.799 4.170 0.001 0.000 0.243 156 I C 2.594 178.726 176.117 0.025 0.000 1.085 156 I CA 1.745 63.014 61.300 -0.051 0.000 1.347 156 I CB -0.735 37.226 38.000 -0.065 0.000 1.044 156 I HN 0.449 nan 8.210 nan 0.000 0.408 157 H N 0.497 119.566 119.070 -0.002 0.000 2.353 157 H HA -0.251 4.305 4.556 0.000 0.000 0.300 157 H C 2.218 177.565 175.328 0.032 0.000 1.090 157 H CA 1.975 58.029 56.048 0.011 0.000 1.327 157 H CB -0.079 29.702 29.762 0.031 0.000 1.383 157 H HN 0.340 nan 8.280 nan 0.000 0.508 158 F N 0.645 120.553 119.950 -0.071 0.000 2.234 158 F HA -0.125 4.402 4.527 0.000 0.000 0.299 158 F C 1.750 177.472 175.800 -0.130 0.000 1.087 158 F CA 0.524 58.455 58.000 -0.114 0.000 1.340 158 F CB -0.030 38.947 39.000 -0.040 0.000 1.031 158 F HN 0.088 nan 8.300 nan 0.000 0.500 159 L N 0.353 121.586 121.223 0.016 0.000 2.599 159 L HA 0.103 4.444 4.340 0.001 0.000 0.230 159 L C 0.694 177.477 176.870 -0.145 0.000 1.141 159 L CA 0.779 55.586 54.840 -0.056 0.000 0.877 159 L CB -1.205 40.841 42.059 -0.023 0.000 1.009 159 L HN -0.042 nan 8.230 nan 0.000 0.447 160 K N 0.000 120.287 120.400 -0.188 0.000 2.780 160 K HA 0.000 4.320 4.320 0.001 0.000 0.191 160 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 160 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543