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 1tu0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 T N 0.389 114.969 114.554 0.043 0.000 2.909 2 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 2 T C -1.412 173.339 174.700 0.085 0.000 1.073 2 T CA -0.385 61.744 62.100 0.049 0.000 0.999 2 T CB 1.869 70.758 68.868 0.036 0.000 1.098 2 T HN 0.846 nan 8.240 nan 0.000 0.477 3 H N 1.199 120.261 119.070 -0.013 0.000 2.567 3 H HA 0.703 5.258 4.556 -0.000 0.000 0.345 3 H C -0.785 174.539 175.328 -0.008 0.000 1.169 3 H CA 0.032 56.072 56.048 -0.014 0.000 1.227 3 H CB 1.153 30.902 29.762 -0.021 0.000 1.607 3 H HN 0.900 nan 8.280 nan 0.000 0.534 4 D N 1.158 121.234 120.400 -0.539 0.000 2.769 4 D HA 0.052 4.692 4.640 -0.000 0.000 0.309 4 D C -0.913 175.124 176.300 -0.439 0.000 1.315 4 D CA -0.656 53.140 54.000 -0.339 0.000 0.780 4 D CB 0.650 41.358 40.800 -0.154 0.000 1.312 4 D HN 0.623 nan 8.370 nan 0.000 0.437 5 N N -1.400 117.176 118.700 -0.207 0.000 2.039 5 N HA 0.210 4.950 4.740 -0.000 0.000 0.228 5 N C -0.095 175.370 175.510 -0.075 0.000 1.369 5 N CA -0.232 52.736 53.050 -0.138 0.000 0.806 5 N CB 0.954 39.393 38.487 -0.081 0.000 1.190 5 N HN 0.433 nan 8.380 nan 0.000 0.506 6 K N -0.551 119.812 120.400 -0.062 0.000 3.121 6 K HA -0.001 4.319 4.320 -0.000 0.000 0.187 6 K C -1.714 174.869 176.600 -0.028 0.000 1.145 6 K CA 0.254 56.519 56.287 -0.037 0.000 0.829 6 K CB -0.616 31.868 32.500 -0.026 0.000 2.117 6 K HN 0.114 nan 8.250 nan 0.000 0.679 7 L N 0.195 121.395 121.223 -0.038 0.000 2.455 7 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 7 L C -0.409 176.445 176.870 -0.026 0.000 0.968 7 L CA -1.238 53.588 54.840 -0.023 0.000 0.827 7 L CB 1.709 43.760 42.059 -0.013 0.000 1.317 7 L HN -0.151 nan 8.230 nan 0.000 0.407 8 Q N 1.046 120.839 119.800 -0.011 0.000 2.474 8 Q HA 0.608 4.948 4.340 -0.000 0.000 0.256 8 Q C -0.314 175.690 176.000 0.006 0.000 1.048 8 Q CA 0.127 55.929 55.803 -0.002 0.000 0.922 8 Q CB 1.295 30.040 28.738 0.011 0.000 1.288 8 Q HN 0.539 nan 8.270 nan 0.000 0.484 9 V N -0.824 119.095 119.914 0.008 0.000 3.076 9 V HA 0.271 4.391 4.120 -0.000 0.000 0.311 9 V C -1.219 174.884 176.094 0.014 0.000 1.461 9 V CA -1.051 61.261 62.300 0.019 0.000 1.029 9 V CB 2.161 34.011 31.823 0.044 0.000 1.061 9 V HN 0.879 nan 8.190 nan 0.000 0.474 10 E N 1.077 121.281 120.200 0.008 0.000 2.222 10 E HA 0.750 5.100 4.350 -0.000 0.000 0.272 10 E C -0.665 175.907 176.600 -0.047 0.000 0.982 10 E CA -0.677 55.706 56.400 -0.029 0.000 0.842 10 E CB 2.189 31.865 29.700 -0.040 0.000 1.144 10 E HN 0.800 nan 8.360 nan 0.000 0.397 11 A N 3.077 125.830 122.820 -0.112 0.000 3.317 11 A HA 0.325 4.645 4.320 -0.000 0.000 0.307 11 A C 0.264 177.702 177.584 -0.243 0.000 1.003 11 A CA -0.737 51.219 52.037 -0.135 0.000 0.882 11 A CB -0.840 18.104 19.000 -0.093 0.000 1.136 11 A HN 0.616 nan 8.150 nan 0.000 0.488 12 I N -1.328 119.120 120.570 -0.203 0.000 3.185 12 I HA -0.080 4.090 4.170 -0.000 0.000 0.300 12 I C 1.662 177.595 176.117 -0.307 0.000 1.245 12 I CA -0.240 60.917 61.300 -0.239 0.000 1.413 12 I CB 0.326 38.230 38.000 -0.160 0.000 1.324 12 I HN 0.455 nan 8.210 nan 0.000 0.588 13 K N 4.175 124.411 120.400 -0.273 0.000 1.974 13 K HA -0.170 4.150 4.320 -0.000 0.000 0.229 13 K C 0.631 177.177 176.600 -0.090 0.000 1.038 13 K CA 2.208 58.371 56.287 -0.206 0.000 1.034 13 K CB -0.060 32.393 32.500 -0.077 0.000 0.742 13 K HN 0.884 nan 8.250 nan 0.000 0.446 14 R N -2.030 118.430 120.500 -0.067 0.000 2.923 14 R HA 0.737 5.077 4.340 -0.000 0.000 0.252 14 R C -0.261 175.872 176.300 -0.278 0.000 1.130 14 R CA -0.525 55.542 56.100 -0.055 0.000 1.043 14 R CB 1.337 31.689 30.300 0.087 0.000 1.205 14 R HN 0.498 nan 8.270 nan 0.000 0.495 15 G N -0.530 107.878 108.800 -0.653 0.000 2.371 15 G HA2 0.126 4.085 3.960 -0.000 0.000 0.663 15 G HA3 0.126 4.085 3.960 -0.000 0.000 0.663 15 G C -0.953 173.553 174.900 -0.657 0.000 1.311 15 G CA -0.386 44.156 45.100 -0.930 0.000 0.985 15 G HN 0.829 nan 8.290 nan 0.000 0.566 16 T N -2.158 112.130 114.554 -0.442 0.000 2.912 16 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 16 T C -0.587 174.051 174.700 -0.104 0.000 0.989 16 T CA -0.092 61.913 62.100 -0.158 0.000 0.995 16 T CB 1.659 70.497 68.868 -0.050 0.000 1.077 16 T HN 1.497 nan 8.240 nan 0.000 0.531 17 V N 3.386 123.276 119.914 -0.040 0.000 2.488 17 V HA 0.441 4.561 4.120 -0.000 0.000 0.293 17 V C -0.689 175.406 176.094 0.001 0.000 1.027 17 V CA -0.745 61.540 62.300 -0.025 0.000 0.862 17 V CB 1.177 32.993 31.823 -0.012 0.000 1.008 17 V HN 0.815 nan 8.190 nan 0.000 0.428 18 I N 4.854 125.421 120.570 -0.004 0.000 2.396 18 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 18 I C -0.090 176.042 176.117 0.024 0.000 0.999 18 I CA 0.309 61.618 61.300 0.016 0.000 1.310 18 I CB 1.453 39.459 38.000 0.010 0.000 1.404 18 I HN 0.676 nan 8.210 nan 0.000 0.496 19 D N 2.378 122.816 120.400 0.064 0.000 2.583 19 D HA 0.406 5.046 4.640 -0.000 0.000 0.248 19 D C -0.345 176.043 176.300 0.148 0.000 1.209 19 D CA -0.547 53.485 54.000 0.053 0.000 0.848 19 D CB 0.785 41.615 40.800 0.049 0.000 1.431 19 D HN 0.610 nan 8.370 nan 0.000 0.436 20 H N -0.581 118.496 119.070 0.012 0.000 2.992 20 H HA -0.167 4.389 4.556 -0.000 0.000 0.266 20 H C -0.126 175.217 175.328 0.025 0.000 1.200 20 H CA 0.743 56.802 56.048 0.017 0.000 1.135 20 H CB -1.814 27.960 29.762 0.019 0.000 1.282 20 H HN 0.296 nan 8.280 nan 0.000 0.351 21 I N 1.854 122.479 120.570 0.093 0.000 2.710 21 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 21 I C -1.573 174.590 176.117 0.076 0.000 1.181 21 I CA -1.078 60.273 61.300 0.085 0.000 1.430 21 I CB 0.244 38.282 38.000 0.065 0.000 1.367 21 I HN -0.037 nan 8.210 nan 0.000 0.577 22 P HA 0.102 nan 4.420 nan 0.000 0.271 22 P C -0.828 176.506 177.300 0.058 0.000 1.244 22 P CA -0.498 62.646 63.100 0.074 0.000 0.793 22 P CB 0.427 32.176 31.700 0.082 0.000 0.984 23 A N 1.493 124.340 122.820 0.045 0.000 2.511 23 A HA 0.035 4.355 4.320 -0.000 0.000 0.242 23 A C 0.485 178.094 177.584 0.041 0.000 1.069 23 A CA 0.088 52.145 52.037 0.032 0.000 0.763 23 A CB -0.792 18.221 19.000 0.022 0.000 1.001 23 A HN 0.676 nan 8.150 nan 0.000 0.498 24 Q N 0.403 120.225 119.800 0.037 0.000 2.451 24 Q HA -0.188 4.152 4.340 -0.000 0.000 0.305 24 Q C 0.172 176.214 176.000 0.070 0.000 1.345 24 Q CA 1.115 56.945 55.803 0.044 0.000 0.854 24 Q CB -1.696 27.053 28.738 0.018 0.000 1.162 24 Q HN 0.817 nan 8.270 nan 0.000 0.440 25 I N -3.180 117.439 120.570 0.082 0.000 4.530 25 I HA 0.046 4.216 4.170 -0.000 0.000 0.318 25 I C 2.219 178.387 176.117 0.084 0.000 1.257 25 I CA 1.117 62.470 61.300 0.089 0.000 1.301 25 I CB -1.091 36.980 38.000 0.117 0.000 1.297 25 I HN 0.237 nan 8.210 nan 0.000 0.451 26 G N 1.751 110.602 108.800 0.086 0.000 2.505 26 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 26 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 26 G C 1.638 176.583 174.900 0.075 0.000 1.145 26 G CA 1.025 46.167 45.100 0.072 0.000 0.761 26 G HN 0.304 nan 8.290 nan 0.000 0.571 27 F N 1.801 121.738 119.950 -0.022 0.000 2.051 27 F HA -0.027 4.500 4.527 -0.000 0.000 0.296 27 F C 2.702 178.467 175.800 -0.059 0.000 1.122 27 F CA 1.843 59.822 58.000 -0.035 0.000 1.201 27 F CB -0.115 38.861 39.000 -0.039 0.000 0.978 27 F HN -0.082 nan 8.300 nan 0.000 0.472 28 K N 0.900 121.321 120.400 0.035 0.000 2.013 28 K HA -0.264 4.056 4.320 -0.000 0.000 0.225 28 K C 2.187 178.617 176.600 -0.283 0.000 1.056 28 K CA 2.385 58.583 56.287 -0.148 0.000 0.971 28 K CB -1.496 30.895 32.500 -0.182 0.000 0.731 28 K HN 0.396 nan 8.250 nan 0.000 0.450 29 L N 0.882 122.018 121.223 -0.145 0.000 2.034 29 L HA -0.255 4.085 4.340 -0.000 0.000 0.217 29 L C 2.692 179.556 176.870 -0.010 0.000 1.077 29 L CA 1.383 56.263 54.840 0.067 0.000 0.769 29 L CB -0.731 41.427 42.059 0.165 0.000 0.890 29 L HN 0.188 nan 8.230 nan 0.000 0.435 30 L N -0.463 120.670 121.223 -0.151 0.000 2.046 30 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 30 L C 2.754 179.440 176.870 -0.308 0.000 1.077 30 L CA 1.759 56.471 54.840 -0.214 0.000 0.747 30 L CB -0.447 41.443 42.059 -0.282 0.000 0.896 30 L HN 0.406 nan 8.230 nan 0.000 0.432 31 S N -0.816 114.587 115.700 -0.494 0.000 2.425 31 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 31 S C 1.902 176.322 174.600 -0.300 0.000 1.024 31 S CA 0.235 58.174 58.200 -0.435 0.000 0.951 31 S CB -0.236 62.646 63.200 -0.530 0.000 0.796 31 S HN 0.239 nan 8.310 nan 0.000 0.498 32 L N 0.242 121.241 121.223 -0.373 0.000 1.988 32 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 32 L C 1.614 178.154 176.870 -0.550 0.000 1.071 32 L CA 1.850 56.354 54.840 -0.559 0.000 0.744 32 L CB -0.468 41.036 42.059 -0.924 0.000 0.893 32 L HN 0.331 nan 8.230 nan 0.000 0.433 33 F N -0.230 119.666 119.950 -0.090 0.000 2.727 33 F HA 0.108 4.635 4.527 -0.000 0.000 0.302 33 F C 0.634 176.404 175.800 -0.051 0.000 1.097 33 F CA -0.364 57.611 58.000 -0.041 0.000 1.330 33 F CB -0.012 38.978 39.000 -0.016 0.000 1.084 33 F HN -0.021 nan 8.300 nan 0.000 0.578 34 K N 0.501 120.907 120.400 0.010 0.000 3.419 34 K HA -0.215 4.105 4.320 -0.000 0.000 0.272 34 K C 0.143 176.743 176.600 -0.000 0.000 0.973 34 K CA 0.234 56.504 56.287 -0.028 0.000 0.749 34 K CB -2.171 30.315 32.500 -0.024 0.000 1.403 34 K HN 0.341 nan 8.250 nan 0.000 0.456 35 L N -0.788 120.436 121.223 0.001 0.000 2.599 35 L HA -0.009 4.330 4.340 -0.000 0.000 0.230 35 L C 2.345 179.201 176.870 -0.024 0.000 1.141 35 L CA 1.257 56.098 54.840 0.001 0.000 0.877 35 L CB -0.126 41.938 42.059 0.008 0.000 1.009 35 L HN 0.539 nan 8.230 nan 0.000 0.447 36 T N -2.528 112.001 114.554 -0.041 0.000 3.100 36 T HA -0.055 4.295 4.350 -0.000 0.000 0.253 36 T C 1.509 176.191 174.700 -0.030 0.000 1.118 36 T CA 0.502 62.577 62.100 -0.043 0.000 1.058 36 T CB 0.016 68.846 68.868 -0.063 0.000 0.953 36 T HN 0.335 nan 8.240 nan 0.000 0.515 37 E N 1.562 121.748 120.200 -0.023 0.000 2.511 37 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 37 E C 1.014 177.607 176.600 -0.011 0.000 1.066 37 E CA 0.360 56.750 56.400 -0.015 0.000 0.871 37 E CB 0.018 29.712 29.700 -0.010 0.000 0.863 37 E HN 0.780 nan 8.360 nan 0.000 0.520 38 T N -1.360 113.186 114.554 -0.013 0.000 2.771 38 T HA 0.042 4.392 4.350 -0.000 0.000 0.290 38 T C 0.629 175.321 174.700 -0.013 0.000 1.005 38 T CA -0.154 61.938 62.100 -0.012 0.000 0.944 38 T CB 0.820 69.678 68.868 -0.017 0.000 1.147 38 T HN 0.020 nan 8.240 nan 0.000 0.534 39 D N -1.072 119.320 120.400 -0.013 0.000 2.535 39 D HA 0.093 4.733 4.640 -0.000 0.000 0.229 39 D C -0.054 176.237 176.300 -0.016 0.000 1.238 39 D CA -0.398 53.595 54.000 -0.012 0.000 0.824 39 D CB 0.075 40.871 40.800 -0.007 0.000 1.045 39 D HN 0.606 nan 8.370 nan 0.000 0.500 40 Q N 0.972 120.758 119.800 -0.023 0.000 2.282 40 Q HA 0.265 4.605 4.340 -0.000 0.000 0.260 40 Q C 0.200 176.178 176.000 -0.037 0.000 0.964 40 Q CA -0.753 55.032 55.803 -0.031 0.000 0.880 40 Q CB 2.277 30.990 28.738 -0.040 0.000 1.286 40 Q HN 0.100 nan 8.270 nan 0.000 0.445 41 R N 3.259 123.736 120.500 -0.038 0.000 2.638 41 R HA -0.010 4.330 4.340 -0.000 0.000 0.351 41 R C -0.708 175.563 176.300 -0.048 0.000 0.871 41 R CA 0.318 56.395 56.100 -0.039 0.000 1.091 41 R CB -0.451 29.825 30.300 -0.040 0.000 0.900 41 R HN 0.543 nan 8.270 nan 0.000 0.405 42 I N 3.392 123.937 120.570 -0.041 0.000 2.499 42 I HA 0.211 4.381 4.170 -0.000 0.000 0.296 42 I C 0.181 176.276 176.117 -0.037 0.000 0.992 42 I CA -0.512 60.762 61.300 -0.043 0.000 1.297 42 I CB 1.988 39.965 38.000 -0.037 0.000 1.410 42 I HN 0.482 nan 8.210 nan 0.000 0.507 43 T N 6.233 120.763 114.554 -0.040 0.000 2.841 43 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 43 T C -0.507 174.175 174.700 -0.031 0.000 0.991 43 T CA -0.329 61.751 62.100 -0.033 0.000 0.966 43 T CB 1.264 70.110 68.868 -0.038 0.000 0.962 43 T HN 0.188 nan 8.240 nan 0.000 0.438 44 I N 2.174 122.731 120.570 -0.022 0.000 2.447 44 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 44 I C 0.648 176.747 176.117 -0.030 0.000 1.023 44 I CA -0.454 60.834 61.300 -0.020 0.000 1.083 44 I CB 1.933 39.934 38.000 0.002 0.000 1.245 44 I HN 0.770 nan 8.210 nan 0.000 0.434 45 G N 7.236 116.003 108.800 -0.054 0.000 2.607 45 G HA2 0.595 4.555 3.960 -0.000 0.000 0.332 45 G HA3 0.595 4.555 3.960 -0.000 0.000 0.332 45 G C -0.423 174.430 174.900 -0.078 0.000 1.046 45 G CA -0.351 44.692 45.100 -0.095 0.000 1.099 45 G HN 0.429 nan 8.290 nan 0.000 0.451 46 L N 1.941 123.134 121.223 -0.050 0.000 2.334 46 L HA 0.271 4.611 4.340 -0.000 0.000 0.277 46 L C 0.399 177.243 176.870 -0.044 0.000 1.075 46 L CA -0.949 53.873 54.840 -0.030 0.000 0.804 46 L CB 1.061 43.117 42.059 -0.004 0.000 1.174 46 L HN 0.491 nan 8.230 nan 0.000 0.438 47 N N 2.017 120.697 118.700 -0.034 0.000 2.710 47 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 47 N C -0.358 175.125 175.510 -0.046 0.000 1.059 47 N CA 0.692 53.724 53.050 -0.031 0.000 0.720 47 N CB -1.030 37.445 38.487 -0.021 0.000 0.983 47 N HN 0.442 nan 8.380 nan 0.000 0.544 48 L N 0.634 121.806 121.223 -0.084 0.000 2.476 48 L HA 0.171 4.511 4.340 -0.000 0.000 0.264 48 L C -1.362 175.473 176.870 -0.057 0.000 1.224 48 L CA -1.089 53.676 54.840 -0.126 0.000 0.821 48 L CB -0.034 41.858 42.059 -0.279 0.000 1.101 48 L HN -0.058 nan 8.230 nan 0.000 0.488 49 P HA 0.087 nan 4.420 nan 0.000 0.280 49 P C -0.037 177.279 177.300 0.026 0.000 1.386 49 P CA -0.074 63.044 63.100 0.030 0.000 0.899 49 P CB 1.419 33.164 31.700 0.074 0.000 1.098 50 S N 3.046 118.748 115.700 0.004 0.000 2.425 50 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 50 S C 1.845 176.462 174.600 0.028 0.000 1.024 50 S CA 1.353 59.554 58.200 0.002 0.000 0.951 50 S CB -0.797 62.402 63.200 -0.002 0.000 0.796 50 S HN 0.675 nan 8.310 nan 0.000 0.498 51 G N 1.493 110.310 108.800 0.029 0.000 4.843 51 G HA2 -0.515 3.445 3.960 -0.000 0.000 0.229 51 G HA3 -0.515 3.445 3.960 -0.000 0.000 0.229 51 G C 1.028 175.950 174.900 0.035 0.000 1.384 51 G CA 1.319 46.437 45.100 0.031 0.000 1.133 51 G HN 0.654 nan 8.290 nan 0.000 0.741 52 E N 0.408 120.635 120.200 0.044 0.000 2.047 52 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 52 E C 2.454 179.091 176.600 0.062 0.000 0.987 52 E CA 1.970 58.401 56.400 0.052 0.000 0.799 52 E CB -0.250 29.490 29.700 0.066 0.000 0.752 52 E HN 0.552 nan 8.360 nan 0.000 0.449 53 M N -0.585 119.062 119.600 0.078 0.000 2.428 53 M HA 0.345 4.825 4.480 -0.000 0.000 0.239 53 M C 1.229 177.565 176.300 0.060 0.000 1.121 53 M CA 0.788 56.142 55.300 0.090 0.000 1.019 53 M CB 1.220 33.922 32.600 0.171 0.000 1.485 53 M HN 0.453 nan 8.290 nan 0.000 0.484 54 G N 2.009 110.834 108.800 0.043 0.000 3.626 54 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.241 54 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.241 54 G C 0.203 175.115 174.900 0.020 0.000 1.824 54 G CA -0.472 44.646 45.100 0.030 0.000 1.511 54 G HN 0.363 nan 8.290 nan 0.000 0.600 55 R N 0.526 121.035 120.500 0.014 0.000 3.118 55 R HA 0.279 4.619 4.340 -0.000 0.000 0.215 55 R C -0.190 176.106 176.300 -0.008 0.000 1.651 55 R CA -0.405 55.694 56.100 -0.001 0.000 1.020 55 R CB 0.904 31.204 30.300 0.000 0.000 1.526 55 R HN 0.663 nan 8.270 nan 0.000 0.485 56 K N 0.367 120.754 120.400 -0.021 0.000 2.107 56 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 56 K C -0.465 176.109 176.600 -0.043 0.000 1.012 56 K CA -0.160 56.115 56.287 -0.020 0.000 0.920 56 K CB 0.856 33.337 32.500 -0.032 0.000 1.033 56 K HN 0.010 nan 8.250 nan 0.000 0.478 57 D N -0.001 120.387 120.400 -0.020 0.000 2.388 57 D HA 0.535 5.175 4.640 -0.000 0.000 0.254 57 D C -0.639 175.633 176.300 -0.047 0.000 1.111 57 D CA -0.406 53.578 54.000 -0.028 0.000 0.993 57 D CB 0.872 41.678 40.800 0.011 0.000 1.118 57 D HN 0.493 nan 8.370 nan 0.000 0.502 58 L N -0.042 121.150 121.223 -0.052 0.000 2.526 58 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 58 L C -1.933 174.913 176.870 -0.041 0.000 0.943 58 L CA -0.454 54.352 54.840 -0.057 0.000 0.859 58 L CB 1.423 43.420 42.059 -0.103 0.000 1.313 58 L HN 0.294 nan 8.230 nan 0.000 0.406 59 I N 3.759 124.312 120.570 -0.028 0.000 2.569 59 I HA 0.506 4.676 4.170 -0.000 0.000 0.296 59 I C -0.609 175.486 176.117 -0.037 0.000 1.028 59 I CA -0.385 60.898 61.300 -0.028 0.000 1.082 59 I CB 2.162 40.151 38.000 -0.019 0.000 1.264 59 I HN 0.494 nan 8.210 nan 0.000 0.429 60 K N 6.495 126.868 120.400 -0.046 0.000 2.646 60 K HA 0.513 4.833 4.320 -0.000 0.000 0.210 60 K C -1.338 175.217 176.600 -0.075 0.000 1.020 60 K CA -0.390 55.861 56.287 -0.061 0.000 1.040 60 K CB 1.002 33.466 32.500 -0.060 0.000 1.253 60 K HN 0.395 nan 8.250 nan 0.000 0.532 61 I N 1.555 122.072 120.570 -0.088 0.000 2.342 61 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 61 I C 0.485 176.509 176.117 -0.155 0.000 1.010 61 I CA -0.333 60.906 61.300 -0.102 0.000 1.308 61 I CB 0.859 38.804 38.000 -0.091 0.000 1.400 61 I HN 0.437 nan 8.210 nan 0.000 0.488 62 E N 6.342 126.458 120.200 -0.141 0.000 2.231 62 E HA 0.236 4.586 4.350 -0.000 0.000 0.277 62 E C 0.122 176.618 176.600 -0.172 0.000 0.999 62 E CA -0.289 56.011 56.400 -0.167 0.000 0.827 62 E CB 0.551 30.177 29.700 -0.123 0.000 1.101 62 E HN 0.721 nan 8.360 nan 0.000 0.393 63 N N 1.824 120.389 118.700 -0.224 0.000 2.828 63 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 63 N C -1.165 174.236 175.510 -0.182 0.000 1.044 63 N CA 1.033 53.984 53.050 -0.165 0.000 0.851 63 N CB -0.519 37.927 38.487 -0.068 0.000 1.136 63 N HN 0.459 nan 8.380 nan 0.000 0.572 64 T N 0.490 114.858 114.554 -0.310 0.000 2.848 64 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 64 T C -0.659 173.827 174.700 -0.356 0.000 0.995 64 T CA -0.317 61.657 62.100 -0.211 0.000 0.970 64 T CB 1.306 70.106 68.868 -0.114 0.000 0.976 64 T HN 0.077 nan 8.240 nan 0.000 0.441 65 F N 1.841 121.787 119.950 -0.006 0.000 2.507 65 F HA 0.593 5.120 4.527 -0.000 0.000 0.327 65 F C -0.180 175.613 175.800 -0.011 0.000 1.068 65 F CA -1.276 56.720 58.000 -0.007 0.000 0.965 65 F CB 1.354 40.351 39.000 -0.004 0.000 1.192 65 F HN 0.111 nan 8.300 nan 0.000 0.476 66 L N 2.728 124.072 121.223 0.203 0.000 2.287 66 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 66 L C 0.073 176.985 176.870 0.070 0.000 1.022 66 L CA -0.239 54.654 54.840 0.089 0.000 0.814 66 L CB 1.241 43.326 42.059 0.043 0.000 1.217 66 L HN 0.782 nan 8.230 nan 0.000 0.420 67 S N 3.520 119.244 115.700 0.040 0.000 2.573 67 S HA 0.047 4.517 4.470 -0.000 0.000 0.277 67 S C 1.067 175.670 174.600 0.004 0.000 1.346 67 S CA -0.231 57.982 58.200 0.020 0.000 1.034 67 S CB 0.831 64.040 63.200 0.014 0.000 0.879 67 S HN 0.639 nan 8.310 nan 0.000 0.528 68 E N 1.478 121.678 120.200 0.000 0.000 2.219 68 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 68 E C 1.169 177.761 176.600 -0.015 0.000 0.998 68 E CA 1.599 57.995 56.400 -0.007 0.000 0.818 68 E CB -0.234 29.462 29.700 -0.007 0.000 0.741 68 E HN 0.784 nan 8.360 nan 0.000 0.477 69 D N 0.005 120.397 120.400 -0.014 0.000 2.201 69 D HA -0.100 4.540 4.640 -0.000 0.000 0.209 69 D C 1.949 178.225 176.300 -0.041 0.000 0.961 69 D CA 0.521 54.511 54.000 -0.017 0.000 0.861 69 D CB -0.529 40.269 40.800 -0.003 0.000 0.997 69 D HN 0.347 nan 8.370 nan 0.000 0.486 70 Q N 0.981 120.751 119.800 -0.051 0.000 2.226 70 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 70 Q C 2.236 178.134 176.000 -0.171 0.000 0.975 70 Q CA 0.686 56.419 55.803 -0.116 0.000 0.866 70 Q CB -0.254 28.427 28.738 -0.096 0.000 0.915 70 Q HN 0.096 nan 8.270 nan 0.000 0.440 71 V N 2.080 121.935 119.914 -0.099 0.000 2.594 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 71 V C 1.067 177.111 176.094 -0.084 0.000 1.069 71 V CA 2.065 64.315 62.300 -0.084 0.000 1.082 71 V CB -0.334 31.466 31.823 -0.038 0.000 0.680 71 V HN 0.303 nan 8.190 nan 0.000 0.469 72 D N -1.427 118.930 120.400 -0.072 0.000 2.333 72 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 72 D C 2.281 178.545 176.300 -0.060 0.000 0.984 72 D CA 0.255 54.224 54.000 -0.052 0.000 0.873 72 D CB -0.081 40.702 40.800 -0.029 0.000 0.935 72 D HN 0.286 nan 8.370 nan 0.000 0.521 73 Q N 0.181 119.913 119.800 -0.114 0.000 2.124 73 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 73 Q C 1.995 177.940 176.000 -0.092 0.000 0.977 73 Q CA 0.735 56.463 55.803 -0.125 0.000 0.850 73 Q CB -0.310 28.207 28.738 -0.367 0.000 0.901 73 Q HN 0.417 nan 8.270 nan 0.000 0.429 74 L N -0.606 120.504 121.223 -0.187 0.000 2.650 74 L HA 0.178 4.518 4.340 -0.000 0.000 0.235 74 L C 1.979 178.871 176.870 0.036 0.000 1.149 74 L CA 0.324 55.166 54.840 0.003 0.000 0.887 74 L CB -0.714 41.314 42.059 -0.051 0.000 1.021 74 L HN -0.043 nan 8.230 nan 0.000 0.441 75 A N 0.543 123.351 122.820 -0.020 0.000 2.015 75 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 75 A C 2.235 179.780 177.584 -0.065 0.000 1.163 75 A CA 1.192 53.208 52.037 -0.035 0.000 0.646 75 A CB -0.239 18.735 19.000 -0.043 0.000 0.806 75 A HN 0.465 nan 8.150 nan 0.000 0.448 76 L N -2.325 118.808 121.223 -0.149 0.000 2.477 76 L HA 0.053 4.393 4.340 -0.000 0.000 0.220 76 L C 1.742 178.384 176.870 -0.379 0.000 1.106 76 L CA 0.649 55.307 54.840 -0.304 0.000 0.851 76 L CB 0.016 41.790 42.059 -0.474 0.000 0.994 76 L HN 0.538 nan 8.230 nan 0.000 0.462 77 Y N -0.813 119.558 120.300 0.119 0.000 2.539 77 Y HA 0.334 4.884 4.550 0.000 0.000 0.284 77 Y C 1.239 177.193 175.900 0.091 0.000 1.134 77 Y CA 0.047 58.218 58.100 0.118 0.000 1.251 77 Y CB 0.225 38.787 38.460 0.170 0.000 1.260 77 Y HN -0.043 nan 8.280 nan 0.000 0.528 78 A N 1.183 124.130 122.820 0.211 0.000 3.159 78 A HA 0.400 4.720 4.320 -0.000 0.000 0.330 78 A C -2.127 175.503 177.584 0.077 0.000 1.032 78 A CA -1.072 51.047 52.037 0.136 0.000 0.841 78 A CB 0.096 19.179 19.000 0.139 0.000 1.093 78 A HN 0.007 nan 8.150 nan 0.000 0.478 79 P HA -0.137 nan 4.420 nan 0.000 0.223 79 P C 0.603 177.912 177.300 0.014 0.000 1.151 79 P CA 1.152 64.263 63.100 0.018 0.000 0.787 79 P CB 0.403 32.106 31.700 0.005 0.000 0.788 80 Q N -0.678 119.140 119.800 0.029 0.000 2.360 80 Q HA 0.252 4.592 4.340 -0.000 0.000 0.202 80 Q C 1.006 177.026 176.000 0.033 0.000 0.915 80 Q CA -0.317 55.494 55.803 0.014 0.000 0.943 80 Q CB -0.255 28.498 28.738 0.025 0.000 1.064 80 Q HN 0.157 nan 8.270 nan 0.000 0.511 81 A N 0.950 123.806 122.820 0.060 0.000 2.507 81 A HA 0.258 4.578 4.320 -0.000 0.000 0.235 81 A C 0.041 177.659 177.584 0.056 0.000 1.070 81 A CA 0.520 52.607 52.037 0.084 0.000 0.768 81 A CB 0.307 19.348 19.000 0.068 0.000 1.011 81 A HN 0.084 nan 8.150 nan 0.000 0.502 82 T N 1.542 116.152 114.554 0.093 0.000 2.890 82 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 82 T C -0.772 173.969 174.700 0.069 0.000 0.993 82 T CA -0.283 61.858 62.100 0.068 0.000 0.979 82 T CB 0.962 69.881 68.868 0.085 0.000 0.967 82 T HN 0.505 nan 8.240 nan 0.000 0.441 83 V N 5.552 125.491 119.914 0.042 0.000 2.350 83 V HA 0.445 4.565 4.120 -0.000 0.000 0.276 83 V C 0.030 176.154 176.094 0.049 0.000 1.028 83 V CA -1.015 61.308 62.300 0.039 0.000 0.860 83 V CB 0.900 32.738 31.823 0.025 0.000 0.990 83 V HN 0.778 nan 8.190 nan 0.000 0.453 84 N N 4.809 123.542 118.700 0.054 0.000 2.417 84 N HA 0.412 5.152 4.740 -0.000 0.000 0.274 84 N C -0.404 175.166 175.510 0.100 0.000 0.987 84 N CA -0.735 52.356 53.050 0.069 0.000 0.912 84 N CB 2.125 40.649 38.487 0.061 0.000 1.177 84 N HN 0.521 nan 8.380 nan 0.000 0.490 85 R N 1.696 122.286 120.500 0.151 0.000 2.442 85 R HA 0.283 4.623 4.340 -0.000 0.000 0.291 85 R C -0.311 176.152 176.300 0.272 0.000 1.069 85 R CA 0.104 56.387 56.100 0.306 0.000 1.022 85 R CB 0.524 30.992 30.300 0.280 0.000 0.976 85 R HN 0.446 nan 8.270 nan 0.000 0.443 86 I N 2.506 123.255 120.570 0.299 0.000 2.499 86 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 86 I C -0.501 175.748 176.117 0.219 0.000 1.048 86 I CA -0.629 60.773 61.300 0.171 0.000 1.062 86 I CB 1.733 39.761 38.000 0.045 0.000 1.238 86 I HN 0.568 nan 8.210 nan 0.000 0.426 87 D N 5.024 125.544 120.400 0.199 0.000 2.738 87 D HA 0.279 4.919 4.640 -0.000 0.000 0.237 87 D C -0.111 176.292 176.300 0.172 0.000 1.123 87 D CA -0.309 53.807 54.000 0.194 0.000 0.856 87 D CB 1.624 42.530 40.800 0.177 0.000 1.552 87 D HN 0.436 nan 8.370 nan 0.000 0.480 88 N N 2.575 121.397 118.700 0.204 0.000 2.714 88 N HA -0.276 4.464 4.740 -0.000 0.000 0.252 88 N C -0.180 175.577 175.510 0.413 0.000 1.014 88 N CA 1.262 54.478 53.050 0.277 0.000 0.735 88 N CB -1.535 37.033 38.487 0.135 0.000 0.924 88 N HN 0.627 nan 8.380 nan 0.000 0.540 89 Y N -4.570 115.749 120.300 0.032 0.000 4.784 89 Y HA -0.384 4.166 4.550 -0.000 0.000 0.278 89 Y C 0.970 176.887 175.900 0.029 0.000 0.980 89 Y CA 1.544 59.659 58.100 0.025 0.000 1.845 89 Y CB -0.656 37.815 38.460 0.020 0.000 1.177 89 Y HN 0.212 nan 8.280 nan 0.000 0.460 90 E N -0.074 120.239 120.200 0.189 0.000 2.316 90 E HA 0.562 4.912 4.350 -0.000 0.000 0.258 90 E C -0.473 176.187 176.600 0.101 0.000 0.952 90 E CA -0.731 55.742 56.400 0.122 0.000 0.818 90 E CB 1.533 31.291 29.700 0.098 0.000 1.260 90 E HN -0.102 nan 8.360 nan 0.000 0.416 91 V N 2.221 122.183 119.914 0.081 0.000 2.322 91 V HA 0.049 4.169 4.120 -0.000 0.000 0.258 91 V C 1.662 177.797 176.094 0.068 0.000 1.074 91 V CA -0.345 62.000 62.300 0.076 0.000 0.909 91 V CB -0.220 31.640 31.823 0.062 0.000 1.090 91 V HN 0.563 nan 8.190 nan 0.000 0.486 92 V N 1.796 121.759 119.914 0.081 0.000 2.490 92 V HA 0.311 4.431 4.120 -0.000 0.000 0.250 92 V C 1.056 177.173 176.094 0.039 0.000 1.061 92 V CA 1.410 63.742 62.300 0.055 0.000 1.064 92 V CB -1.233 30.619 31.823 0.048 0.000 0.670 92 V HN 1.177 nan 8.190 nan 0.000 0.461 93 G N -0.080 108.751 108.800 0.052 0.000 2.340 93 G HA2 0.477 4.437 3.960 -0.000 0.000 0.300 93 G HA3 0.477 4.437 3.960 -0.000 0.000 0.300 93 G C -1.468 173.462 174.900 0.050 0.000 1.488 93 G CA -0.338 44.785 45.100 0.039 0.000 0.878 93 G HN 0.588 nan 8.290 nan 0.000 0.618 94 K N -0.683 119.739 120.400 0.037 0.000 2.502 94 K HA 0.842 5.162 4.320 -0.000 0.000 0.257 94 K C -0.532 176.082 176.600 0.023 0.000 0.938 94 K CA -0.362 55.947 56.287 0.038 0.000 0.819 94 K CB 1.851 34.375 32.500 0.039 0.000 1.333 94 K HN 1.338 nan 8.250 nan 0.000 0.434 95 S N 1.462 117.174 115.700 0.021 0.000 2.709 95 S HA 0.691 5.161 4.470 -0.000 0.000 0.302 95 S C -0.564 174.038 174.600 0.004 0.000 1.127 95 S CA -0.982 57.223 58.200 0.008 0.000 0.905 95 S CB 2.006 65.209 63.200 0.005 0.000 1.151 95 S HN 0.690 nan 8.310 nan 0.000 0.510 96 R N 0.420 120.917 120.500 -0.005 0.000 2.720 96 R HA 0.662 5.002 4.340 -0.000 0.000 0.272 96 R C -2.854 173.439 176.300 -0.012 0.000 0.991 96 R CA -2.078 54.016 56.100 -0.010 0.000 1.010 96 R CB 0.849 31.137 30.300 -0.019 0.000 1.141 96 R HN 0.461 nan 8.270 nan 0.000 0.494 97 P HA 0.120 nan 4.420 nan 0.000 0.275 97 P C -1.231 176.056 177.300 -0.021 0.000 1.227 97 P CA -0.318 62.770 63.100 -0.020 0.000 0.781 97 P CB 1.389 33.076 31.700 -0.021 0.000 0.906 98 S N 2.435 118.121 115.700 -0.023 0.000 2.607 98 S HA 0.524 4.994 4.470 -0.000 0.000 0.303 98 S C -0.366 174.218 174.600 -0.027 0.000 1.086 98 S CA -0.921 57.264 58.200 -0.024 0.000 0.995 98 S CB 0.659 63.847 63.200 -0.020 0.000 1.084 98 S HN 0.247 nan 8.310 nan 0.000 0.507 99 L N 3.175 124.380 121.223 -0.030 0.000 2.462 99 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 99 L C -1.954 174.903 176.870 -0.021 0.000 1.166 99 L CA -1.144 53.677 54.840 -0.032 0.000 0.880 99 L CB -0.218 41.816 42.059 -0.040 0.000 1.142 99 L HN 0.607 nan 8.230 nan 0.000 0.473 100 P HA 0.132 nan 4.420 nan 0.000 0.276 100 P C -0.010 177.294 177.300 0.006 0.000 1.261 100 P CA -0.358 62.742 63.100 -0.000 0.000 0.800 100 P CB 0.876 32.584 31.700 0.013 0.000 1.066 101 E N -0.032 120.176 120.200 0.013 0.000 2.021 101 E HA -0.037 4.312 4.350 -0.000 0.000 0.189 101 E C 0.234 176.854 176.600 0.034 0.000 0.980 101 E CA 0.852 57.261 56.400 0.015 0.000 0.803 101 E CB 0.226 29.932 29.700 0.010 0.000 0.766 101 E HN 0.358 nan 8.360 nan 0.000 0.449 102 R N 0.466 120.993 120.500 0.045 0.000 2.621 102 R HA 0.415 4.755 4.340 -0.000 0.000 0.292 102 R C -0.820 175.541 176.300 0.101 0.000 0.969 102 R CA -0.483 55.661 56.100 0.074 0.000 0.887 102 R CB 2.014 32.344 30.300 0.050 0.000 1.180 102 R HN 0.033 nan 8.270 nan 0.000 0.450 103 I N 2.501 123.165 120.570 0.156 0.000 2.307 103 I HA 0.242 4.411 4.170 -0.000 0.000 0.289 103 I C -0.318 175.937 176.117 0.230 0.000 1.021 103 I CA -0.275 61.141 61.300 0.194 0.000 1.224 103 I CB 1.182 39.303 38.000 0.203 0.000 1.376 103 I HN 0.495 nan 8.210 nan 0.000 0.470 104 D N 6.678 127.195 120.400 0.194 0.000 2.193 104 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 104 D C 1.029 177.443 176.300 0.190 0.000 1.034 104 D CA -0.033 54.069 54.000 0.171 0.000 0.902 104 D CB 1.535 42.407 40.800 0.120 0.000 1.182 104 D HN 0.686 nan 8.370 nan 0.000 0.436 105 N N 0.562 119.364 118.700 0.170 0.000 2.672 105 N HA -0.289 4.451 4.740 -0.000 0.000 0.247 105 N C 0.758 176.330 175.510 0.104 0.000 1.137 105 N CA 1.634 54.760 53.050 0.126 0.000 0.825 105 N CB -1.634 36.908 38.487 0.092 0.000 1.165 105 N HN 0.278 nan 8.380 nan 0.000 0.578 106 V N -3.199 116.803 119.914 0.147 0.000 2.922 106 V HA 0.359 4.479 4.120 -0.000 0.000 0.242 106 V C 1.845 177.994 176.094 0.092 0.000 1.094 106 V CA 0.065 62.398 62.300 0.054 0.000 1.106 106 V CB -0.194 31.621 31.823 -0.013 0.000 0.799 106 V HN 0.157 nan 8.190 nan 0.000 0.474 107 L N 0.489 121.818 121.223 0.176 0.000 2.482 107 L HA 0.529 4.869 4.340 -0.000 0.000 0.242 107 L C -0.282 176.731 176.870 0.238 0.000 1.210 107 L CA -0.248 54.675 54.840 0.137 0.000 0.819 107 L CB 1.178 43.240 42.059 0.005 0.000 1.203 107 L HN 0.069 nan 8.230 nan 0.000 0.495 108 V N -0.320 119.688 119.914 0.157 0.000 2.817 108 V HA 0.078 4.198 4.120 -0.000 0.000 0.303 108 V C -0.827 175.427 176.094 0.266 0.000 1.151 108 V CA -0.814 61.648 62.300 0.271 0.000 0.929 108 V CB 1.974 33.890 31.823 0.154 0.000 1.030 108 V HN 0.862 nan 8.190 nan 0.000 0.427 109 C N 8.232 127.846 119.300 0.524 0.000 2.619 109 C HA 0.248 4.708 4.460 -0.000 0.000 0.389 109 C C -0.483 174.608 174.990 0.168 0.000 1.314 109 C CA -0.916 58.391 59.018 0.481 0.000 1.678 109 C CB 0.101 28.069 27.740 0.380 0.000 2.398 109 C HN 0.805 nan 8.230 nan 0.000 0.582 110 P HA -0.138 nan 4.420 nan 0.000 0.217 110 P C 0.159 177.379 177.300 -0.134 0.000 1.148 110 P CA 1.124 63.976 63.100 -0.413 0.000 0.828 110 P CB -0.159 30.934 31.700 -1.012 0.000 0.783 111 N N -0.257 118.475 118.700 0.053 0.000 2.434 111 N HA -0.014 4.726 4.740 -0.000 0.000 0.268 111 N C 0.802 176.522 175.510 0.349 0.000 1.256 111 N CA 0.353 53.584 53.050 0.302 0.000 0.914 111 N CB 0.088 38.860 38.487 0.475 0.000 1.088 111 N HN -0.073 nan 8.380 nan 0.000 0.478 112 S N 2.006 117.835 115.700 0.216 0.000 2.593 112 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 112 S C 1.023 175.746 174.600 0.206 0.000 0.966 112 S CA 0.027 58.321 58.200 0.158 0.000 0.914 112 S CB -0.113 63.097 63.200 0.017 0.000 0.776 112 S HN 0.672 nan 8.310 nan 0.000 0.523 113 N N 0.418 119.231 118.700 0.189 0.000 2.205 113 N HA 0.208 4.947 4.740 -0.000 0.000 0.201 113 N C 0.067 175.648 175.510 0.118 0.000 1.128 113 N CA -0.249 52.882 53.050 0.136 0.000 0.867 113 N CB 0.431 38.974 38.487 0.095 0.000 0.996 113 N HN 0.480 nan 8.380 nan 0.000 0.503 114 C N 0.357 119.736 119.300 0.132 0.000 2.611 114 C HA 0.069 4.529 4.460 -0.000 0.000 0.416 114 C C 2.274 177.204 174.990 -0.100 0.000 1.366 114 C CA -0.564 58.446 59.018 -0.014 0.000 1.761 114 C CB -0.869 26.801 27.740 -0.116 0.000 2.619 114 C HN 0.496 nan 8.230 nan 0.000 0.606 115 I N 4.750 125.254 120.570 -0.110 0.000 2.361 115 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 115 I C 2.598 178.562 176.117 -0.254 0.000 1.133 115 I CA 2.388 63.607 61.300 -0.134 0.000 1.413 115 I CB -0.393 37.535 38.000 -0.119 0.000 1.073 115 I HN 0.939 nan 8.210 nan 0.000 0.424 116 S N -0.158 115.275 115.700 -0.444 0.000 2.423 116 S HA -0.307 4.162 4.470 -0.000 0.000 0.238 116 S C 2.055 176.454 174.600 -0.335 0.000 1.028 116 S CA 1.629 59.489 58.200 -0.567 0.000 1.000 116 S CB -0.861 62.005 63.200 -0.556 0.000 0.797 116 S HN 0.613 nan 8.310 nan 0.000 0.487 117 H N 1.802 120.814 119.070 -0.097 0.000 2.256 117 H HA 0.187 4.743 4.556 -0.000 0.000 0.301 117 H C 2.854 178.147 175.328 -0.057 0.000 1.062 117 H CA 1.541 57.558 56.048 -0.052 0.000 1.283 117 H CB -1.304 28.443 29.762 -0.025 0.000 1.379 117 H HN 0.580 nan 8.280 nan 0.000 0.493 118 A N 1.935 124.799 122.820 0.073 0.000 1.908 118 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 118 A C 1.197 178.772 177.584 -0.014 0.000 1.181 118 A CA 0.987 53.037 52.037 0.022 0.000 0.627 118 A CB -0.172 18.834 19.000 0.011 0.000 0.818 118 A HN 0.296 nan 8.150 nan 0.000 0.445 119 E N -0.151 120.017 120.200 -0.054 0.000 2.374 119 E HA 0.235 4.585 4.350 -0.000 0.000 0.260 119 E C -2.167 174.393 176.600 -0.066 0.000 1.101 119 E CA -2.013 54.343 56.400 -0.072 0.000 0.907 119 E CB -0.034 29.591 29.700 -0.124 0.000 1.014 119 E HN 0.207 nan 8.360 nan 0.000 0.427 120 P HA 0.106 nan 4.420 nan 0.000 0.237 120 P C -0.320 176.961 177.300 -0.032 0.000 1.723 120 P CA 0.108 63.191 63.100 -0.029 0.000 0.882 120 P CB 0.051 31.742 31.700 -0.015 0.000 1.810 121 V N 0.470 120.343 119.914 -0.068 0.000 2.581 121 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 121 V C 0.139 176.220 176.094 -0.021 0.000 1.041 121 V CA -0.397 61.868 62.300 -0.060 0.000 0.907 121 V CB 2.207 33.906 31.823 -0.207 0.000 0.994 121 V HN 0.136 nan 8.190 nan 0.000 0.442 122 S N 3.584 119.315 115.700 0.052 0.000 2.475 122 S HA 0.374 4.844 4.470 -0.000 0.000 0.281 122 S C 0.175 174.852 174.600 0.127 0.000 1.198 122 S CA -0.524 57.720 58.200 0.073 0.000 1.063 122 S CB 1.219 64.462 63.200 0.071 0.000 0.972 122 S HN 0.995 nan 8.310 nan 0.000 0.486 123 S N 2.310 118.077 115.700 0.112 0.000 2.580 123 S HA 0.493 4.963 4.470 -0.000 0.000 0.266 123 S C 0.108 174.756 174.600 0.079 0.000 1.354 123 S CA -0.599 57.669 58.200 0.113 0.000 1.008 123 S CB 0.835 64.125 63.200 0.151 0.000 0.898 123 S HN 0.741 nan 8.310 nan 0.000 0.555 124 S N 0.720 116.367 115.700 -0.089 0.000 2.592 124 S HA 0.610 5.080 4.470 -0.000 0.000 0.275 124 S C -1.633 172.807 174.600 -0.265 0.000 1.169 124 S CA -0.849 57.310 58.200 -0.068 0.000 0.958 124 S CB 0.085 63.243 63.200 -0.070 0.000 1.095 124 S HN 0.568 nan 8.310 nan 0.000 0.471 125 F N 2.289 122.279 119.950 0.067 0.000 2.538 125 F HA 0.800 5.326 4.527 -0.000 0.000 0.325 125 F C 0.589 176.411 175.800 0.036 0.000 1.066 125 F CA -0.631 57.409 58.000 0.066 0.000 0.946 125 F CB 2.095 41.158 39.000 0.104 0.000 1.199 125 F HN 0.751 nan 8.300 nan 0.000 0.473 126 A N 2.240 125.181 122.820 0.201 0.000 2.253 126 A HA 0.612 4.932 4.320 -0.000 0.000 0.316 126 A C -0.882 176.768 177.584 0.110 0.000 1.327 126 A CA -0.597 51.503 52.037 0.105 0.000 0.917 126 A CB 0.206 19.230 19.000 0.040 0.000 1.162 126 A HN 0.536 nan 8.150 nan 0.000 0.535 127 V N 4.201 124.166 119.914 0.085 0.000 2.508 127 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 127 V C 0.645 176.751 176.094 0.020 0.000 1.041 127 V CA 0.398 62.729 62.300 0.051 0.000 1.016 127 V CB 0.436 32.277 31.823 0.029 0.000 0.984 127 V HN 1.003 nan 8.190 nan 0.000 0.478 128 R N 4.893 125.398 120.500 0.009 0.000 2.725 128 R HA 0.736 5.076 4.340 -0.000 0.000 0.277 128 R C -1.160 175.127 176.300 -0.023 0.000 0.987 128 R CA -1.028 55.069 56.100 -0.005 0.000 0.901 128 R CB 1.993 32.295 30.300 0.003 0.000 1.207 128 R HN 0.665 nan 8.270 nan 0.000 0.463 129 K N 2.369 122.751 120.400 -0.031 0.000 2.259 129 K HA 0.521 4.841 4.320 -0.000 0.000 0.249 129 K C -0.275 176.309 176.600 -0.026 0.000 0.942 129 K CA -1.047 55.213 56.287 -0.045 0.000 0.816 129 K CB 2.621 35.085 32.500 -0.060 0.000 1.155 129 K HN 0.859 nan 8.250 nan 0.000 0.428 130 R N 1.155 121.642 120.500 -0.021 0.000 1.963 130 R HA 0.405 4.745 4.340 -0.000 0.000 0.144 130 R C 1.418 177.714 176.300 -0.008 0.000 2.032 130 R CA 0.018 56.113 56.100 -0.008 0.000 1.626 130 R CB -0.767 29.534 30.300 0.002 0.000 1.334 130 R HN 0.508 nan 8.270 nan 0.000 0.480 131 A N 0.855 123.673 122.820 -0.002 0.000 2.250 131 A HA 0.064 4.384 4.320 -0.000 0.000 0.222 131 A C 1.474 179.056 177.584 -0.004 0.000 1.768 131 A CA 1.259 53.296 52.037 0.001 0.000 0.660 131 A CB -0.601 18.405 19.000 0.010 0.000 1.318 131 A HN 0.499 nan 8.150 nan 0.000 0.527 132 N N -1.233 117.470 118.700 0.005 0.000 2.166 132 N HA 0.052 4.791 4.740 -0.000 0.000 0.213 132 N C -0.453 175.061 175.510 0.006 0.000 1.222 132 N CA -0.010 53.041 53.050 0.002 0.000 0.900 132 N CB 0.544 39.044 38.487 0.022 0.000 1.055 132 N HN 0.436 nan 8.380 nan 0.000 0.515 133 D N 0.746 121.164 120.400 0.030 0.000 2.264 133 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 133 D C -0.305 175.966 176.300 -0.049 0.000 1.070 133 D CA -0.155 53.894 54.000 0.082 0.000 0.912 133 D CB 1.128 42.008 40.800 0.132 0.000 1.193 133 D HN 0.104 nan 8.370 nan 0.000 0.427 134 I N 1.345 121.809 120.570 -0.176 0.000 2.525 134 I HA 0.443 4.613 4.170 -0.000 0.000 0.301 134 I C -0.053 176.090 176.117 0.044 0.000 0.992 134 I CA -0.948 60.238 61.300 -0.191 0.000 1.162 134 I CB 1.882 39.616 38.000 -0.443 0.000 1.332 134 I HN 0.384 nan 8.210 nan 0.000 0.458 135 A N 7.288 130.126 122.820 0.030 0.000 2.340 135 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 135 A C -0.788 176.841 177.584 0.075 0.000 1.195 135 A CA -0.512 51.566 52.037 0.068 0.000 0.769 135 A CB 0.556 19.582 19.000 0.043 0.000 1.163 135 A HN 0.641 nan 8.150 nan 0.000 0.472 136 L N 1.588 122.879 121.223 0.114 0.000 2.292 136 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 136 L C 0.203 177.255 176.870 0.302 0.000 1.065 136 L CA -0.688 54.265 54.840 0.189 0.000 0.806 136 L CB 1.007 43.113 42.059 0.078 0.000 1.175 136 L HN 0.723 nan 8.230 nan 0.000 0.431 137 K N 2.706 123.291 120.400 0.307 0.000 2.221 137 K HA 0.426 4.746 4.320 -0.000 0.000 0.258 137 K C -0.829 175.911 176.600 0.233 0.000 0.944 137 K CA -0.513 55.897 56.287 0.205 0.000 0.823 137 K CB 1.714 34.240 32.500 0.043 0.000 1.113 137 K HN 0.677 nan 8.250 nan 0.000 0.431 138 C N 5.824 125.224 119.300 0.168 0.000 2.651 138 C HA 0.076 4.536 4.460 -0.000 0.000 0.410 138 C C 1.779 176.653 174.990 -0.194 0.000 1.372 138 C CA -0.166 58.771 59.018 -0.136 0.000 1.707 138 C CB -0.601 27.194 27.740 0.092 0.000 2.501 138 C HN 1.155 nan 8.230 nan 0.000 0.598 139 K N 3.810 123.992 120.400 -0.362 0.000 2.152 139 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 139 K C 0.625 176.958 176.600 -0.445 0.000 1.048 139 K CA 2.106 58.148 56.287 -0.408 0.000 0.933 139 K CB -0.107 32.053 32.500 -0.567 0.000 0.721 139 K HN 0.885 nan 8.250 nan 0.000 0.447 140 Y N 0.454 120.661 120.300 -0.155 0.000 2.226 140 Y HA -0.093 4.457 4.550 -0.000 0.000 0.281 140 Y C 2.850 178.708 175.900 -0.069 0.000 1.107 140 Y CA 0.942 58.978 58.100 -0.105 0.000 1.109 140 Y CB -0.859 37.528 38.460 -0.122 0.000 1.047 140 Y HN 0.319 nan 8.280 nan 0.000 0.494 141 C N 0.353 119.732 119.300 0.131 0.000 2.449 141 C HA 0.014 4.474 4.460 -0.000 0.000 0.283 141 C C 0.875 175.885 174.990 0.034 0.000 1.453 141 C CA 0.203 59.270 59.018 0.081 0.000 1.779 141 C CB -1.589 26.217 27.740 0.111 0.000 1.779 141 C HN 0.674 nan 8.230 nan 0.000 0.546 142 E N 0.294 120.495 120.200 0.002 0.000 2.476 142 E HA -0.163 4.187 4.350 -0.000 0.000 0.251 142 E C -0.683 175.876 176.600 -0.068 0.000 1.130 142 E CA 0.556 56.933 56.400 -0.038 0.000 0.736 142 E CB -0.781 28.896 29.700 -0.037 0.000 1.298 142 E HN 0.744 nan 8.360 nan 0.000 0.400 143 K N 1.099 121.440 120.400 -0.099 0.000 2.206 143 K HA 0.323 4.643 4.320 -0.000 0.000 0.264 143 K C -0.138 176.091 176.600 -0.618 0.000 0.967 143 K CA -0.466 55.629 56.287 -0.320 0.000 0.844 143 K CB 1.681 34.000 32.500 -0.302 0.000 1.099 143 K HN 0.131 nan 8.250 nan 0.000 0.441 144 E N 3.031 122.894 120.200 -0.562 0.000 2.200 144 E HA 0.310 4.660 4.350 -0.000 0.000 0.283 144 E C -1.209 175.048 176.600 -0.571 0.000 1.015 144 E CA -0.359 55.791 56.400 -0.415 0.000 0.819 144 E CB 0.498 30.096 29.700 -0.170 0.000 1.081 144 E HN 0.275 nan 8.360 nan 0.000 0.397 145 F N 1.826 121.825 119.950 0.081 0.000 2.579 145 F HA 0.317 4.844 4.527 0.000 0.000 0.324 145 F C 0.657 176.475 175.800 0.030 0.000 1.058 145 F CA -1.175 56.850 58.000 0.043 0.000 0.944 145 F CB 1.746 40.757 39.000 0.019 0.000 1.245 145 F HN 0.380 nan 8.300 nan 0.000 0.477 146 S N -0.309 115.521 115.700 0.217 0.000 2.593 146 S HA 0.034 4.504 4.470 -0.000 0.000 0.269 146 S C 1.007 175.685 174.600 0.131 0.000 1.334 146 S CA -0.154 58.141 58.200 0.157 0.000 1.015 146 S CB 0.277 63.537 63.200 0.099 0.000 0.912 146 S HN 0.840 nan 8.310 nan 0.000 0.541 147 H N 1.972 121.047 119.070 0.007 0.000 2.545 147 H HA 0.132 4.688 4.556 -0.000 0.000 0.282 147 H C 1.398 176.704 175.328 -0.036 0.000 1.020 147 H CA 1.187 57.214 56.048 -0.035 0.000 1.243 147 H CB -0.204 29.529 29.762 -0.047 0.000 1.377 147 H HN 0.525 nan 8.280 nan 0.000 0.581 148 N N 0.798 119.213 118.700 -0.476 0.000 2.300 148 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 148 N C 1.785 177.193 175.510 -0.170 0.000 1.016 148 N CA 1.194 54.023 53.050 -0.368 0.000 0.876 148 N CB 0.223 38.515 38.487 -0.325 0.000 0.979 148 N HN 0.340 nan 8.380 nan 0.000 0.432 149 V N 0.486 120.334 119.914 -0.109 0.000 2.407 149 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 149 V C 2.313 178.315 176.094 -0.153 0.000 1.041 149 V CA 0.898 63.140 62.300 -0.097 0.000 1.040 149 V CB -0.426 31.375 31.823 -0.036 0.000 0.671 149 V HN -0.002 nan 8.190 nan 0.000 0.455 150 V N -0.167 119.647 119.914 -0.167 0.000 3.041 150 V HA 0.053 4.173 4.120 -0.000 0.000 0.260 150 V C 1.256 177.262 176.094 -0.147 0.000 1.105 150 V CA 0.721 62.879 62.300 -0.236 0.000 1.125 150 V CB -0.215 31.384 31.823 -0.373 0.000 0.730 150 V HN 0.342 nan 8.190 nan 0.000 0.479 151 L N 1.088 122.251 121.223 -0.101 0.000 2.648 151 L HA 0.374 4.714 4.340 -0.000 0.000 0.238 151 L C 1.353 178.207 176.870 -0.026 0.000 1.316 151 L CA 0.548 55.369 54.840 -0.032 0.000 1.241 151 L CB -0.519 41.527 42.059 -0.022 0.000 1.499 151 L HN 0.254 nan 8.230 nan 0.000 0.411 152 A N 1.119 123.916 122.820 -0.038 0.000 2.035 152 A HA 0.146 4.466 4.320 -0.000 0.000 0.208 152 A C 1.149 178.725 177.584 -0.013 0.000 1.206 152 A CA 0.281 52.299 52.037 -0.032 0.000 0.773 152 A CB 0.397 19.366 19.000 -0.052 0.000 0.878 152 A HN 0.523 nan 8.150 nan 0.000 0.469 153 N N 0.000 118.695 118.700 -0.008 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 153 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667