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 1yr5_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.018 176.000 0.030 0.000 1.003 3 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 3 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 4 L N 2.686 123.935 121.223 0.043 0.000 2.453 4 L HA 0.241 4.578 4.340 -0.005 0.000 0.272 4 L C 0.776 177.653 176.870 0.011 0.000 1.182 4 L CA 0.904 55.772 54.840 0.048 0.000 0.858 4 L CB 1.101 43.215 42.059 0.092 0.000 1.120 4 L HN 0.648 nan 8.230 nan 0.000 0.474 5 T N -0.059 114.485 114.554 -0.016 0.000 2.899 5 T HA 0.244 4.591 4.350 -0.005 0.000 0.284 5 T C 0.907 175.580 174.700 -0.046 0.000 1.004 5 T CA -0.604 61.477 62.100 -0.031 0.000 1.043 5 T CB 0.688 69.531 68.868 -0.041 0.000 1.013 5 T HN 0.670 nan 8.240 nan 0.000 0.518 6 E N 0.128 120.305 120.200 -0.037 0.000 2.204 6 E HA -0.147 4.200 4.350 -0.005 0.000 0.194 6 E C 1.791 178.354 176.600 -0.061 0.000 0.989 6 E CA 0.914 57.290 56.400 -0.040 0.000 0.824 6 E CB 0.004 29.689 29.700 -0.025 0.000 0.756 6 E HN 0.792 nan 8.360 nan 0.000 0.477 7 E N 1.664 121.823 120.200 -0.069 0.000 2.072 7 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 7 E C 1.886 178.391 176.600 -0.159 0.000 0.985 7 E CA 1.343 57.693 56.400 -0.083 0.000 0.801 7 E CB -0.049 29.613 29.700 -0.064 0.000 0.750 7 E HN 0.237 nan 8.360 nan 0.000 0.452 8 Q N -0.158 119.509 119.800 -0.222 0.000 2.061 8 Q HA -0.142 4.195 4.340 -0.005 0.000 0.204 8 Q C 2.391 177.937 176.000 -0.757 0.000 0.984 8 Q CA 1.827 57.342 55.803 -0.481 0.000 0.846 8 Q CB -0.219 28.276 28.738 -0.405 0.000 0.902 8 Q HN 0.393 nan 8.270 nan 0.000 0.421 9 I N 0.452 120.808 120.570 -0.356 0.000 2.179 9 I HA -0.293 3.874 4.170 -0.005 0.000 0.242 9 I C 2.433 178.547 176.117 -0.006 0.000 1.088 9 I CA 0.977 62.217 61.300 -0.101 0.000 1.357 9 I CB -0.440 37.567 38.000 0.013 0.000 1.051 9 I HN 0.174 nan 8.210 nan 0.000 0.409 10 A N 0.564 123.359 122.820 -0.041 0.000 1.908 10 A HA -0.247 4.070 4.320 -0.005 0.000 0.218 10 A C 2.192 179.808 177.584 0.053 0.000 1.181 10 A CA 1.873 53.923 52.037 0.023 0.000 0.627 10 A CB -0.627 18.372 19.000 -0.003 0.000 0.818 10 A HN 0.477 nan 8.150 nan 0.000 0.445 11 E N -0.995 119.177 120.200 -0.046 0.000 2.077 11 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 11 E C 1.697 178.425 176.600 0.214 0.000 0.989 11 E CA 1.292 57.703 56.400 0.018 0.000 0.800 11 E CB -0.320 29.329 29.700 -0.085 0.000 0.746 11 E HN 0.663 nan 8.360 nan 0.000 0.452 12 F N 1.436 121.524 119.950 0.230 0.000 2.134 12 F HA -0.108 4.416 4.527 -0.006 0.000 0.299 12 F C 2.280 178.326 175.800 0.409 0.000 1.097 12 F CA 0.916 59.104 58.000 0.315 0.000 1.264 12 F CB -0.714 38.509 39.000 0.373 0.000 1.001 12 F HN -0.114 nan 8.300 nan 0.000 0.479 13 K N 0.386 121.162 120.400 0.625 0.000 2.032 13 K HA -0.204 4.113 4.320 -0.005 0.000 0.209 13 K C 1.976 178.813 176.600 0.394 0.000 1.048 13 K CA 1.799 58.418 56.287 0.554 0.000 0.927 13 K CB -0.128 32.574 32.500 0.336 0.000 0.712 13 K HN 0.257 nan 8.250 nan 0.000 0.441 14 E N -0.212 120.159 120.200 0.284 0.000 2.077 14 E HA -0.202 4.145 4.350 -0.005 0.000 0.193 14 E C 1.945 178.675 176.600 0.216 0.000 0.989 14 E CA 1.167 57.687 56.400 0.201 0.000 0.800 14 E CB -0.123 29.664 29.700 0.146 0.000 0.746 14 E HN 0.384 nan 8.360 nan 0.000 0.452 15 A N 0.878 123.884 122.820 0.310 0.000 1.877 15 A HA -0.195 4.122 4.320 -0.005 0.000 0.216 15 A C 2.016 179.781 177.584 0.300 0.000 1.186 15 A CA 1.172 53.441 52.037 0.388 0.000 0.620 15 A CB -0.795 18.552 19.000 0.580 0.000 0.822 15 A HN 0.343 nan 8.150 nan 0.000 0.443 16 F N 1.384 121.333 119.950 -0.002 0.000 2.102 16 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 16 F C 2.541 178.249 175.800 -0.152 0.000 1.105 16 F CA 2.027 59.740 58.000 -0.478 0.000 1.239 16 F CB -0.115 38.629 39.000 -0.427 0.000 0.991 16 F HN 0.211 nan 8.300 nan 0.000 0.474 17 S N 0.734 116.492 115.700 0.097 0.000 2.423 17 S HA -0.173 4.294 4.470 -0.005 0.000 0.231 17 S C 1.831 176.384 174.600 -0.078 0.000 1.014 17 S CA 1.101 59.312 58.200 0.018 0.000 0.965 17 S CB -0.622 62.643 63.200 0.110 0.000 0.785 17 S HN 0.429 nan 8.310 nan 0.000 0.495 18 L N 0.929 122.105 121.223 -0.078 0.000 2.042 18 L HA -0.056 4.281 4.340 -0.005 0.000 0.210 18 L C 1.739 178.412 176.870 -0.328 0.000 1.076 18 L CA 1.835 56.558 54.840 -0.196 0.000 0.749 18 L CB -0.642 41.271 42.059 -0.243 0.000 0.893 18 L HN 0.197 nan 8.230 nan 0.000 0.432 19 F N -0.394 119.395 119.950 -0.269 0.000 2.149 19 F HA -0.029 4.495 4.527 -0.005 0.000 0.294 19 F C 1.376 176.968 175.800 -0.347 0.000 1.095 19 F CA 1.105 58.918 58.000 -0.311 0.000 1.276 19 F CB -0.578 38.164 39.000 -0.430 0.000 1.023 19 F HN 0.078 nan 8.300 nan 0.000 0.480 20 D N 0.919 121.133 120.400 -0.309 0.000 2.671 20 D HA 0.003 4.640 4.640 -0.005 0.000 0.228 20 D C 1.103 177.317 176.300 -0.142 0.000 1.102 20 D CA 0.174 53.986 54.000 -0.312 0.000 1.044 20 D CB -0.082 40.380 40.800 -0.563 0.000 1.113 20 D HN 0.008 nan 8.370 nan 0.000 0.480 21 K N 0.946 121.284 120.400 -0.104 0.000 2.209 21 K HA -0.120 4.197 4.320 -0.005 0.000 0.204 21 K C 0.887 177.463 176.600 -0.040 0.000 1.048 21 K CA 0.869 57.114 56.287 -0.069 0.000 0.940 21 K CB 0.050 32.510 32.500 -0.066 0.000 0.729 21 K HN 0.472 nan 8.250 nan 0.000 0.451 22 D N -0.702 119.679 120.400 -0.033 0.000 2.349 22 D HA 0.055 4.692 4.640 -0.005 0.000 0.214 22 D C 1.011 177.315 176.300 0.007 0.000 1.063 22 D CA 0.483 54.476 54.000 -0.011 0.000 0.847 22 D CB -0.057 40.738 40.800 -0.008 0.000 0.933 22 D HN 0.174 nan 8.370 nan 0.000 0.513 23 G N 2.067 110.875 108.800 0.012 0.000 2.203 23 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.263 23 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.263 23 G C 0.586 175.532 174.900 0.077 0.000 1.012 23 G CA 0.638 45.771 45.100 0.054 0.000 0.749 23 G HN 0.569 nan 8.290 nan 0.000 0.512 24 D N -0.535 119.905 120.400 0.066 0.000 2.340 24 D HA 0.312 4.949 4.640 -0.005 0.000 0.220 24 D C 1.804 178.177 176.300 0.122 0.000 1.039 24 D CA 0.700 54.745 54.000 0.075 0.000 0.866 24 D CB -0.560 40.268 40.800 0.047 0.000 0.913 24 D HN 1.547 nan 8.370 nan 0.000 0.523 25 G N 0.042 108.969 108.800 0.212 0.000 2.175 25 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.244 25 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.244 25 G C 0.355 175.495 174.900 0.401 0.000 0.982 25 G CA 0.539 45.839 45.100 0.332 0.000 0.641 25 G HN 0.912 nan 8.290 nan 0.000 0.527 26 T N -1.355 113.339 114.554 0.234 0.000 2.900 26 T HA 0.735 5.082 4.350 -0.005 0.000 0.295 26 T C -0.334 174.363 174.700 -0.004 0.000 1.044 26 T CA -0.858 61.346 62.100 0.175 0.000 0.995 26 T CB 2.247 71.177 68.868 0.104 0.000 1.072 26 T HN 0.578 nan 8.240 nan 0.000 0.473 27 I N 3.915 124.447 120.570 -0.063 0.000 2.315 27 I HA 0.358 4.525 4.170 -0.005 0.000 0.291 27 I C 1.145 177.227 176.117 -0.059 0.000 1.006 27 I CA -0.654 60.551 61.300 -0.159 0.000 1.265 27 I CB 1.674 39.498 38.000 -0.293 0.000 1.387 27 I HN 0.933 nan 8.210 nan 0.000 0.475 28 T N 0.143 114.672 114.554 -0.041 0.000 2.912 28 T HA 0.188 4.535 4.350 -0.005 0.000 0.280 28 T C 1.411 176.106 174.700 -0.009 0.000 0.989 28 T CA -0.083 62.007 62.100 -0.016 0.000 0.995 28 T CB 1.473 70.336 68.868 -0.010 0.000 1.077 28 T HN 0.736 nan 8.240 nan 0.000 0.531 29 T N -1.073 113.480 114.554 -0.002 0.000 2.665 29 T HA -0.202 4.145 4.350 -0.005 0.000 0.268 29 T C 1.786 176.492 174.700 0.010 0.000 1.035 29 T CA 1.352 63.455 62.100 0.004 0.000 1.151 29 T CB -0.588 68.282 68.868 0.004 0.000 0.862 29 T HN 0.673 nan 8.240 nan 0.000 0.438 30 K N 1.176 121.578 120.400 0.004 0.000 2.044 30 K HA -0.217 4.100 4.320 -0.005 0.000 0.210 30 K C 2.393 178.997 176.600 0.007 0.000 1.049 30 K CA 2.119 58.407 56.287 0.003 0.000 0.927 30 K CB -0.255 32.243 32.500 -0.003 0.000 0.713 30 K HN 0.614 nan 8.250 nan 0.000 0.443 31 E N 0.327 120.531 120.200 0.007 0.000 2.107 31 E HA -0.171 4.176 4.350 -0.005 0.000 0.191 31 E C 2.004 178.658 176.600 0.090 0.000 0.982 31 E CA 0.619 57.029 56.400 0.017 0.000 0.809 31 E CB -0.056 29.639 29.700 -0.009 0.000 0.756 31 E HN 0.115 nan 8.360 nan 0.000 0.459 32 L N 0.849 122.139 121.223 0.111 0.000 2.012 32 L HA -0.104 4.233 4.340 -0.005 0.000 0.210 32 L C 2.250 179.201 176.870 0.135 0.000 1.073 32 L CA 2.207 57.157 54.840 0.185 0.000 0.748 32 L CB -1.082 41.019 42.059 0.071 0.000 0.891 32 L HN 0.138 nan 8.230 nan 0.000 0.431 33 G N -2.190 106.649 108.800 0.065 0.000 2.446 33 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.217 33 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.217 33 G C 1.470 176.383 174.900 0.022 0.000 1.168 33 G CA 1.330 46.453 45.100 0.038 0.000 0.771 33 G HN 0.429 nan 8.290 nan 0.000 0.551 34 T N 0.768 115.327 114.554 0.009 0.000 2.720 34 T HA -0.128 4.219 4.350 -0.005 0.000 0.268 34 T C 2.544 177.216 174.700 -0.047 0.000 1.037 34 T CA 1.341 63.428 62.100 -0.023 0.000 1.144 34 T CB -0.290 68.556 68.868 -0.037 0.000 0.864 34 T HN 0.079 nan 8.240 nan 0.000 0.444 35 V N 1.714 121.596 119.914 -0.053 0.000 2.307 35 V HA -0.160 3.957 4.120 -0.005 0.000 0.245 35 V C 2.618 178.678 176.094 -0.057 0.000 1.045 35 V CA 1.382 63.603 62.300 -0.131 0.000 1.024 35 V CB -0.576 31.050 31.823 -0.329 0.000 0.651 35 V HN 0.455 nan 8.190 nan 0.000 0.449 36 M N -0.542 119.070 119.600 0.020 0.000 2.108 36 M HA -0.208 4.269 4.480 -0.005 0.000 0.261 36 M C 2.374 178.670 176.300 -0.007 0.000 1.066 36 M CA 1.853 57.169 55.300 0.027 0.000 1.107 36 M CB -1.030 31.601 32.600 0.050 0.000 1.356 36 M HN 0.214 nan 8.290 nan 0.000 0.406 37 R N 0.342 120.834 120.500 -0.014 0.000 2.115 37 R HA -0.085 4.252 4.340 -0.005 0.000 0.226 37 R C 2.497 178.774 176.300 -0.039 0.000 1.100 37 R CA 1.657 57.744 56.100 -0.022 0.000 0.980 37 R CB -0.142 30.147 30.300 -0.019 0.000 0.875 37 R HN 0.497 nan 8.270 nan 0.000 0.445 38 S N 0.085 115.750 115.700 -0.058 0.000 2.419 38 S HA -0.086 4.381 4.470 -0.005 0.000 0.233 38 S C 1.475 176.022 174.600 -0.088 0.000 1.016 38 S CA 0.880 59.033 58.200 -0.080 0.000 0.974 38 S CB -0.144 62.992 63.200 -0.107 0.000 0.786 38 S HN 0.312 nan 8.310 nan 0.000 0.492 39 L N 0.937 122.114 121.223 -0.076 0.000 2.685 39 L HA 0.421 4.758 4.340 -0.005 0.000 0.233 39 L C 1.736 178.575 176.870 -0.052 0.000 1.173 39 L CA 0.188 54.982 54.840 -0.077 0.000 0.961 39 L CB -0.571 41.452 42.059 -0.060 0.000 1.217 39 L HN 0.569 nan 8.230 nan 0.000 0.478 40 G N -0.514 108.261 108.800 -0.042 0.000 2.176 40 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.253 40 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.253 40 G C 0.275 175.166 174.900 -0.016 0.000 0.979 40 G CA -0.185 44.898 45.100 -0.030 0.000 0.641 40 G HN 0.454 nan 8.290 nan 0.000 0.530 41 Q N -0.437 119.357 119.800 -0.010 0.000 2.260 41 Q HA 0.549 4.885 4.340 -0.005 0.000 0.238 41 Q C -0.214 175.786 176.000 0.001 0.000 0.948 41 Q CA -0.348 55.455 55.803 0.000 0.000 0.895 41 Q CB 0.990 29.734 28.738 0.011 0.000 1.218 41 Q HN 0.229 nan 8.270 nan 0.000 0.470 42 N N 1.409 120.110 118.700 0.003 0.000 2.752 42 N HA 0.225 4.961 4.740 -0.005 0.000 0.260 42 N C -2.588 172.926 175.510 0.006 0.000 1.562 42 N CA -1.233 51.819 53.050 0.003 0.000 0.788 42 N CB 0.718 39.205 38.487 -0.000 0.000 1.192 42 N HN 0.311 nan 8.380 nan 0.000 0.503 43 P HA 0.122 nan 4.420 nan 0.000 0.272 43 P C 0.033 177.339 177.300 0.009 0.000 1.223 43 P CA -0.140 62.967 63.100 0.012 0.000 0.784 43 P CB 0.680 32.391 31.700 0.018 0.000 0.923 44 T N -2.039 112.519 114.554 0.007 0.000 2.816 44 T HA 0.099 4.446 4.350 -0.005 0.000 0.282 44 T C 1.221 175.925 174.700 0.006 0.000 0.993 44 T CA -0.277 61.827 62.100 0.005 0.000 0.994 44 T CB 0.962 69.832 68.868 0.004 0.000 1.025 44 T HN 0.420 nan 8.240 nan 0.000 0.529 45 E N 0.964 121.167 120.200 0.004 0.000 2.110 45 E HA -0.064 4.283 4.350 -0.005 0.000 0.193 45 E C 2.225 178.827 176.600 0.004 0.000 0.988 45 E CA 1.692 58.094 56.400 0.004 0.000 0.804 45 E CB -0.929 28.772 29.700 0.003 0.000 0.745 45 E HN 0.785 nan 8.360 nan 0.000 0.458 46 A N 0.668 123.490 122.820 0.003 0.000 1.877 46 A HA -0.226 4.091 4.320 -0.005 0.000 0.216 46 A C 2.117 179.702 177.584 0.003 0.000 1.186 46 A CA 1.768 53.807 52.037 0.002 0.000 0.620 46 A CB -0.689 18.312 19.000 0.002 0.000 0.822 46 A HN 0.393 nan 8.150 nan 0.000 0.443 47 E N -0.173 120.029 120.200 0.004 0.000 2.038 47 E HA -0.206 4.141 4.350 -0.005 0.000 0.195 47 E C 1.967 178.570 176.600 0.005 0.000 1.000 47 E CA 1.463 57.865 56.400 0.005 0.000 0.803 47 E CB -0.372 29.332 29.700 0.007 0.000 0.750 47 E HN 0.630 nan 8.360 nan 0.000 0.448 48 L N 0.633 121.860 121.223 0.007 0.000 2.043 48 L HA -0.275 4.062 4.340 -0.005 0.000 0.212 48 L C 2.717 179.588 176.870 0.002 0.000 1.075 48 L CA 1.189 56.033 54.840 0.008 0.000 0.752 48 L CB -0.391 41.675 42.059 0.012 0.000 0.891 48 L HN 0.144 nan 8.230 nan 0.000 0.432 49 Q N 0.170 119.971 119.800 0.002 0.000 2.084 49 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 49 Q C 1.809 177.808 176.000 -0.002 0.000 0.978 49 Q CA 1.707 57.510 55.803 -0.000 0.000 0.844 49 Q CB -0.180 28.559 28.738 0.001 0.000 0.898 49 Q HN 0.385 nan 8.270 nan 0.000 0.426 50 D N -0.758 119.640 120.400 -0.002 0.000 2.149 50 D HA -0.161 4.476 4.640 -0.005 0.000 0.198 50 D C 1.749 178.045 176.300 -0.007 0.000 0.990 50 D CA 1.244 55.242 54.000 -0.003 0.000 0.839 50 D CB -0.092 40.707 40.800 -0.002 0.000 0.948 50 D HN 0.389 nan 8.370 nan 0.000 0.460 51 M N -0.131 119.465 119.600 -0.007 0.000 2.132 51 M HA -0.073 4.404 4.480 -0.005 0.000 0.263 51 M C 2.297 178.585 176.300 -0.020 0.000 1.065 51 M CA 0.955 56.246 55.300 -0.015 0.000 1.122 51 M CB -0.040 32.552 32.600 -0.013 0.000 1.365 51 M HN -0.023 nan 8.290 nan 0.000 0.411 52 I N 0.387 120.948 120.570 -0.016 0.000 2.179 52 I HA -0.305 3.862 4.170 -0.005 0.000 0.242 52 I C 1.915 178.026 176.117 -0.010 0.000 1.088 52 I CA 1.032 62.324 61.300 -0.014 0.000 1.357 52 I CB -0.768 37.228 38.000 -0.008 0.000 1.051 52 I HN 0.333 nan 8.210 nan 0.000 0.409 53 N N 1.174 119.870 118.700 -0.007 0.000 2.137 53 N HA -0.218 4.519 4.740 -0.005 0.000 0.190 53 N C 1.618 177.123 175.510 -0.010 0.000 1.017 53 N CA 1.355 54.402 53.050 -0.006 0.000 0.859 53 N CB -0.370 38.114 38.487 -0.005 0.000 1.002 53 N HN 0.475 nan 8.380 nan 0.000 0.428 54 E N -0.125 120.066 120.200 -0.015 0.000 2.204 54 E HA -0.096 4.251 4.350 -0.005 0.000 0.195 54 E C 1.267 177.854 176.600 -0.023 0.000 0.990 54 E CA 1.179 57.568 56.400 -0.019 0.000 0.821 54 E CB 0.178 29.864 29.700 -0.024 0.000 0.750 54 E HN 0.410 nan 8.360 nan 0.000 0.477 55 V N -2.164 117.737 119.914 -0.022 0.000 3.346 55 V HA 0.163 4.280 4.120 -0.005 0.000 0.309 55 V C 0.258 176.345 176.094 -0.010 0.000 1.457 55 V CA -0.291 61.994 62.300 -0.026 0.000 1.069 55 V CB 0.483 32.281 31.823 -0.042 0.000 0.944 55 V HN -0.125 nan 8.190 nan 0.000 0.449 56 D N 1.890 122.288 120.400 -0.005 0.000 2.688 56 D HA 0.485 5.122 4.640 -0.005 0.000 0.228 56 D C 1.481 177.784 176.300 0.004 0.000 1.116 56 D CA 0.676 54.679 54.000 0.005 0.000 1.023 56 D CB 0.911 41.714 40.800 0.006 0.000 1.100 56 D HN 0.425 nan 8.370 nan 0.000 0.487 57 A N 2.366 125.188 122.820 0.004 0.000 1.972 57 A HA -0.175 4.142 4.320 -0.005 0.000 0.219 57 A C 1.682 179.270 177.584 0.006 0.000 1.169 57 A CA 1.468 53.506 52.037 0.002 0.000 0.635 57 A CB -0.170 18.830 19.000 -0.000 0.000 0.810 57 A HN 0.523 nan 8.150 nan 0.000 0.446 58 D N -2.033 118.374 120.400 0.011 0.000 2.328 58 D HA 0.265 4.902 4.640 -0.005 0.000 0.226 58 D C 1.156 177.463 176.300 0.011 0.000 1.066 58 D CA 0.761 54.768 54.000 0.012 0.000 0.861 58 D CB -0.734 40.075 40.800 0.016 0.000 0.912 58 D HN 0.697 nan 8.370 nan 0.000 0.521 59 G N 1.904 110.710 108.800 0.010 0.000 2.175 59 G HA2 -0.426 3.531 3.960 -0.005 0.000 0.265 59 G HA3 -0.426 3.531 3.960 -0.005 0.000 0.265 59 G C 0.936 175.842 174.900 0.011 0.000 0.979 59 G CA 0.644 45.749 45.100 0.009 0.000 0.663 59 G HN 0.596 nan 8.290 nan 0.000 0.533 60 N N 0.608 119.317 118.700 0.015 0.000 2.521 60 N HA 0.304 5.041 4.740 -0.005 0.000 0.188 60 N C 1.762 177.282 175.510 0.016 0.000 1.146 60 N CA 1.260 54.320 53.050 0.017 0.000 0.893 60 N CB -0.457 38.043 38.487 0.022 0.000 0.975 60 N HN 1.678 nan 8.380 nan 0.000 0.451 61 G N -0.887 107.921 108.800 0.014 0.000 2.176 61 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.253 61 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.253 61 G C 0.130 175.037 174.900 0.013 0.000 0.979 61 G CA 0.815 45.921 45.100 0.011 0.000 0.641 61 G HN 0.918 nan 8.290 nan 0.000 0.530 62 T N -1.814 112.752 114.554 0.020 0.000 2.887 62 T HA 0.759 5.106 4.350 -0.005 0.000 0.292 62 T C -0.269 174.455 174.700 0.040 0.000 1.087 62 T CA -0.893 61.221 62.100 0.024 0.000 1.009 62 T CB 2.427 71.312 68.868 0.028 0.000 1.203 62 T HN 0.558 nan 8.240 nan 0.000 0.518 63 I N 2.717 123.316 120.570 0.048 0.000 2.321 63 I HA 0.369 4.536 4.170 -0.005 0.000 0.291 63 I C -0.161 176.070 176.117 0.190 0.000 0.998 63 I CA -0.717 60.638 61.300 0.091 0.000 1.227 63 I CB 1.172 39.211 38.000 0.065 0.000 1.368 63 I HN 0.810 nan 8.210 nan 0.000 0.466 64 D N 4.998 125.512 120.400 0.191 0.000 2.549 64 D HA 0.131 4.768 4.640 -0.005 0.000 0.270 64 D C 0.832 177.225 176.300 0.154 0.000 1.181 64 D CA -0.527 53.610 54.000 0.229 0.000 1.070 64 D CB 0.585 41.462 40.800 0.129 0.000 1.154 64 D HN 0.338 nan 8.370 nan 0.000 0.602 65 F N 0.659 120.457 119.950 -0.253 0.000 2.026 65 F HA -0.053 4.472 4.527 -0.004 0.000 0.296 65 F C -0.854 174.864 175.800 -0.137 0.000 1.133 65 F CA 1.838 59.532 58.000 -0.510 0.000 1.188 65 F CB -1.278 37.341 39.000 -0.636 0.000 0.968 65 F HN 0.283 nan 8.300 nan 0.000 0.476 66 P HA -0.203 nan 4.420 nan 0.000 0.216 66 P C 1.133 178.435 177.300 0.002 0.000 1.150 66 P CA 2.023 65.172 63.100 0.083 0.000 0.837 66 P CB -0.231 31.506 31.700 0.061 0.000 0.786 67 E N -1.342 118.875 120.200 0.028 0.000 2.110 67 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 67 E C 1.884 178.486 176.600 0.004 0.000 0.988 67 E CA 0.718 57.127 56.400 0.016 0.000 0.804 67 E CB -0.637 29.091 29.700 0.046 0.000 0.745 67 E HN 0.186 nan 8.360 nan 0.000 0.458 68 F N 1.449 121.323 119.950 -0.126 0.000 2.146 68 F HA -0.135 4.389 4.527 -0.006 0.000 0.298 68 F C 1.837 177.481 175.800 -0.259 0.000 1.096 68 F CA 1.146 59.041 58.000 -0.175 0.000 1.275 68 F CB -0.141 38.812 39.000 -0.078 0.000 1.008 68 F HN -0.084 nan 8.300 nan 0.000 0.480 69 L N -0.503 120.512 121.223 -0.347 0.000 2.043 69 L HA -0.295 4.042 4.340 -0.005 0.000 0.212 69 L C 2.325 178.973 176.870 -0.369 0.000 1.075 69 L CA 1.965 56.525 54.840 -0.467 0.000 0.752 69 L CB -1.357 40.493 42.059 -0.349 0.000 0.891 69 L HN 0.152 nan 8.230 nan 0.000 0.432 70 T N -0.435 113.977 114.554 -0.236 0.000 2.746 70 T HA -0.283 4.064 4.350 -0.005 0.000 0.267 70 T C 1.830 176.409 174.700 -0.202 0.000 1.039 70 T CA 1.706 63.701 62.100 -0.174 0.000 1.142 70 T CB -0.219 68.586 68.868 -0.105 0.000 0.866 70 T HN 0.299 nan 8.240 nan 0.000 0.444 71 M N 0.336 119.787 119.600 -0.249 0.000 2.082 71 M HA -0.116 4.361 4.480 -0.005 0.000 0.258 71 M C 2.202 178.317 176.300 -0.308 0.000 1.069 71 M CA 1.826 56.969 55.300 -0.262 0.000 1.102 71 M CB -0.249 32.173 32.600 -0.296 0.000 1.336 71 M HN 0.229 nan 8.290 nan 0.000 0.404 72 M N -0.546 118.779 119.600 -0.458 0.000 2.200 72 M HA -0.102 4.375 4.480 -0.005 0.000 0.265 72 M C 2.349 178.520 176.300 -0.215 0.000 1.066 72 M CA 1.440 56.520 55.300 -0.367 0.000 1.127 72 M CB -0.552 31.764 32.600 -0.475 0.000 1.379 72 M HN 0.513 nan 8.290 nan 0.000 0.420 73 A N 0.804 123.495 122.820 -0.215 0.000 1.908 73 A HA -0.193 4.124 4.320 -0.005 0.000 0.218 73 A C 2.174 179.701 177.584 -0.095 0.000 1.181 73 A CA 1.730 53.688 52.037 -0.133 0.000 0.627 73 A CB -0.599 18.323 19.000 -0.129 0.000 0.818 73 A HN 0.456 nan 8.150 nan 0.000 0.445 74 R N -1.192 119.246 120.500 -0.105 0.000 2.100 74 R HA 0.041 4.378 4.340 -0.005 0.000 0.220 74 R C 1.276 177.539 176.300 -0.062 0.000 1.091 74 R CA 1.098 57.154 56.100 -0.073 0.000 0.986 74 R CB -0.033 30.223 30.300 -0.073 0.000 0.888 74 R HN 0.269 nan 8.270 nan 0.000 0.444 75 K N -0.374 119.978 120.400 -0.080 0.000 2.355 75 K HA 0.200 4.517 4.320 -0.005 0.000 0.198 75 K C 0.654 177.231 176.600 -0.038 0.000 1.039 75 K CA 0.235 56.489 56.287 -0.055 0.000 1.075 75 K CB 0.759 33.220 32.500 -0.065 0.000 0.870 75 K HN 0.095 nan 8.250 nan 0.000 0.540 76 M N 1.634 121.203 119.600 -0.052 0.000 3.252 76 M HA 0.117 4.594 4.480 -0.005 0.000 0.252 76 M C -0.263 176.029 176.300 -0.014 0.000 1.162 76 M CA -0.057 55.231 55.300 -0.019 0.000 1.063 76 M CB 0.451 33.041 32.600 -0.017 0.000 1.238 76 M HN -0.372 nan 8.290 nan 0.000 0.564 77 K N 1.989 122.381 120.400 -0.014 0.000 2.220 77 K HA 0.125 4.442 4.320 -0.005 0.000 0.283 77 K C -0.261 176.340 176.600 0.002 0.000 1.098 77 K CA 0.521 56.802 56.287 -0.010 0.000 0.928 77 K CB -0.030 32.462 32.500 -0.013 0.000 1.214 77 K HN 0.539 nan 8.250 nan 0.000 0.442 78 D N 0.041 120.444 120.400 0.005 0.000 3.845 78 D HA -0.228 4.409 4.640 -0.005 0.000 0.144 78 D C -0.328 175.982 176.300 0.016 0.000 0.889 78 D CA 1.701 55.707 54.000 0.010 0.000 1.096 78 D CB -0.517 40.288 40.800 0.008 0.000 0.515 78 D HN 0.438 nan 8.370 nan 0.000 0.525 79 T N 1.037 115.602 114.554 0.017 0.000 2.824 79 T HA 0.301 4.648 4.350 -0.005 0.000 0.282 79 T C -1.570 173.149 174.700 0.033 0.000 0.993 79 T CA -0.660 61.453 62.100 0.021 0.000 0.967 79 T CB 1.059 69.936 68.868 0.014 0.000 0.960 79 T HN 0.236 nan 8.240 nan 0.000 0.441 80 D N 3.060 123.486 120.400 0.044 0.000 3.061 80 D HA -0.095 4.541 4.640 -0.005 0.000 0.226 80 D C 1.367 177.704 176.300 0.062 0.000 1.168 80 D CA 0.372 54.411 54.000 0.065 0.000 0.822 80 D CB 0.549 41.394 40.800 0.074 0.000 1.152 80 D HN 0.599 nan 8.370 nan 0.000 0.555 81 S N 2.837 118.576 115.700 0.065 0.000 2.374 81 S HA -0.192 4.275 4.470 -0.005 0.000 0.207 81 S C 1.330 175.976 174.600 0.077 0.000 1.042 81 S CA 1.329 59.564 58.200 0.059 0.000 1.034 81 S CB 0.245 63.475 63.200 0.050 0.000 1.018 81 S HN 0.623 nan 8.310 nan 0.000 0.419 82 E N -0.330 119.926 120.200 0.093 0.000 3.269 82 E HA 0.154 4.500 4.350 -0.005 0.000 0.272 82 E C 1.501 178.174 176.600 0.122 0.000 1.191 82 E CA 0.336 56.808 56.400 0.120 0.000 1.940 82 E CB -0.817 28.934 29.700 0.085 0.000 2.232 82 E HN 0.274 nan 8.360 nan 0.000 0.979 83 E N 1.430 121.676 120.200 0.077 0.000 2.204 83 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 83 E C 1.577 178.230 176.600 0.088 0.000 0.990 83 E CA 1.706 58.142 56.400 0.059 0.000 0.821 83 E CB -0.027 29.695 29.700 0.036 0.000 0.750 83 E HN 0.563 nan 8.360 nan 0.000 0.477 84 E N 0.366 120.628 120.200 0.104 0.000 2.112 84 E HA -0.086 4.261 4.350 -0.005 0.000 0.190 84 E C 1.991 178.708 176.600 0.194 0.000 0.979 84 E CA 0.679 57.154 56.400 0.125 0.000 0.814 84 E CB -0.310 29.452 29.700 0.103 0.000 0.762 84 E HN 0.242 nan 8.360 nan 0.000 0.460 85 I N 1.252 121.958 120.570 0.227 0.000 2.179 85 I HA -0.241 3.925 4.170 -0.005 0.000 0.242 85 I C 2.801 179.191 176.117 0.454 0.000 1.088 85 I CA 1.291 62.803 61.300 0.353 0.000 1.357 85 I CB -0.246 37.947 38.000 0.322 0.000 1.051 85 I HN 0.030 nan 8.210 nan 0.000 0.409 86 R N 1.342 122.043 120.500 0.335 0.000 2.092 86 R HA -0.150 4.187 4.340 -0.005 0.000 0.231 86 R C 2.018 178.426 176.300 0.179 0.000 1.119 86 R CA 1.487 57.712 56.100 0.209 0.000 0.970 86 R CB -0.275 30.015 30.300 -0.016 0.000 0.864 86 R HN 0.369 nan 8.270 nan 0.000 0.440 87 E N -0.567 119.724 120.200 0.152 0.000 2.077 87 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 87 E C 1.881 178.560 176.600 0.133 0.000 0.989 87 E CA 1.303 57.769 56.400 0.111 0.000 0.800 87 E CB -0.170 29.584 29.700 0.089 0.000 0.746 87 E HN 0.479 nan 8.360 nan 0.000 0.452 88 A N 0.825 123.786 122.820 0.235 0.000 1.902 88 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 88 A C 1.970 179.704 177.584 0.251 0.000 1.181 88 A CA 1.045 53.275 52.037 0.322 0.000 0.623 88 A CB -0.736 18.601 19.000 0.561 0.000 0.818 88 A HN 0.339 nan 8.150 nan 0.000 0.443 89 F N 0.738 120.627 119.950 -0.101 0.000 2.091 89 F HA -0.218 4.300 4.527 -0.014 0.000 0.299 89 F C 2.366 178.061 175.800 -0.175 0.000 1.103 89 F CA 2.193 59.878 58.000 -0.525 0.000 1.228 89 F CB -0.309 38.492 39.000 -0.331 0.000 0.984 89 F HN 0.223 nan 8.300 nan 0.000 0.477 90 R N -0.004 120.464 120.500 -0.053 0.000 2.127 90 R HA -0.154 4.183 4.340 -0.005 0.000 0.238 90 R C 2.083 178.274 176.300 -0.182 0.000 1.134 90 R CA 1.749 57.785 56.100 -0.106 0.000 0.975 90 R CB -0.595 29.702 30.300 -0.005 0.000 0.865 90 R HN 0.325 nan 8.270 nan 0.000 0.447 91 V N 0.511 120.307 119.914 -0.197 0.000 2.343 91 V HA -0.246 3.871 4.120 -0.005 0.000 0.247 91 V C 1.899 177.732 176.094 -0.436 0.000 1.051 91 V CA 1.926 64.026 62.300 -0.334 0.000 1.036 91 V CB -0.482 31.065 31.823 -0.461 0.000 0.654 91 V HN 0.264 nan 8.190 nan 0.000 0.451 92 F N -0.216 119.581 119.950 -0.254 0.000 2.219 92 F HA 0.052 4.575 4.527 -0.006 0.000 0.294 92 F C 1.461 177.070 175.800 -0.319 0.000 1.086 92 F CA 0.960 58.811 58.000 -0.248 0.000 1.330 92 F CB -0.180 38.666 39.000 -0.257 0.000 1.047 92 F HN 0.109 nan 8.300 nan 0.000 0.495 93 D N 1.358 121.526 120.400 -0.388 0.000 2.597 93 D HA -0.041 4.596 4.640 -0.005 0.000 0.228 93 D C 1.457 177.651 176.300 -0.177 0.000 1.120 93 D CA 0.198 53.982 54.000 -0.360 0.000 1.083 93 D CB -0.030 40.393 40.800 -0.629 0.000 1.116 93 D HN 0.166 nan 8.370 nan 0.000 0.487 94 K N 1.569 121.908 120.400 -0.102 0.000 2.074 94 K HA -0.207 4.110 4.320 -0.005 0.000 0.209 94 K C 1.033 177.595 176.600 -0.062 0.000 1.048 94 K CA 1.727 57.969 56.287 -0.076 0.000 0.926 94 K CB 0.125 32.589 32.500 -0.059 0.000 0.713 94 K HN 0.327 nan 8.250 nan 0.000 0.444 95 D N -1.182 119.190 120.400 -0.046 0.000 2.340 95 D HA 0.031 4.668 4.640 -0.005 0.000 0.220 95 D C 0.910 177.207 176.300 -0.005 0.000 1.039 95 D CA 0.737 54.722 54.000 -0.025 0.000 0.866 95 D CB 0.053 40.844 40.800 -0.015 0.000 0.913 95 D HN 0.423 nan 8.370 nan 0.000 0.523 96 G N 2.046 110.838 108.800 -0.014 0.000 2.179 96 G HA2 -0.385 3.572 3.960 -0.005 0.000 0.257 96 G HA3 -0.385 3.572 3.960 -0.005 0.000 0.257 96 G C 0.785 175.717 174.900 0.054 0.000 1.010 96 G CA 0.569 45.674 45.100 0.009 0.000 0.736 96 G HN 0.590 nan 8.290 nan 0.000 0.513 97 N N 0.221 118.974 118.700 0.088 0.000 2.336 97 N HA 0.314 5.051 4.740 -0.005 0.000 0.189 97 N C 1.639 177.292 175.510 0.239 0.000 1.113 97 N CA 1.046 54.194 53.050 0.164 0.000 0.858 97 N CB -0.150 38.444 38.487 0.179 0.000 0.970 97 N HN 1.592 nan 8.380 nan 0.000 0.471 98 G N -0.822 108.068 108.800 0.149 0.000 2.176 98 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.232 98 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.232 98 G C -0.768 173.982 174.900 -0.251 0.000 0.986 98 G CA 0.224 45.313 45.100 -0.018 0.000 0.643 98 G HN 0.408 nan 8.290 nan 0.000 0.522 99 Y N -0.245 120.194 120.300 0.232 0.000 2.331 99 Y HA 0.602 5.146 4.550 -0.011 0.000 0.326 99 Y C 0.471 176.421 175.900 0.083 0.000 1.020 99 Y CA -1.169 57.044 58.100 0.189 0.000 1.136 99 Y CB 1.270 39.798 38.460 0.114 0.000 1.157 99 Y HN 0.107 nan 8.280 nan 0.000 0.444 100 I N 3.873 124.551 120.570 0.181 0.000 2.379 100 I HA 0.182 4.349 4.170 -0.005 0.000 0.290 100 I C 0.485 176.671 176.117 0.114 0.000 1.063 100 I CA -0.159 61.179 61.300 0.064 0.000 1.351 100 I CB 0.629 38.633 38.000 0.007 0.000 1.410 100 I HN 0.661 nan 8.210 nan 0.000 0.505 101 S N 5.051 120.804 115.700 0.088 0.000 2.652 101 S HA 0.456 4.923 4.470 -0.005 0.000 0.270 101 S C 1.244 175.885 174.600 0.068 0.000 1.243 101 S CA -0.209 58.036 58.200 0.075 0.000 0.999 101 S CB 1.793 65.025 63.200 0.053 0.000 0.973 101 S HN 0.690 nan 8.310 nan 0.000 0.544 102 A N 1.908 124.763 122.820 0.058 0.000 1.908 102 A HA 0.066 4.383 4.320 -0.005 0.000 0.218 102 A C 2.416 180.036 177.584 0.061 0.000 1.181 102 A CA 2.094 54.164 52.037 0.055 0.000 0.627 102 A CB -1.768 17.258 19.000 0.042 0.000 0.818 102 A HN 1.399 nan 8.150 nan 0.000 0.445 103 A N -0.429 122.422 122.820 0.052 0.000 1.877 103 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 103 A C 1.923 179.552 177.584 0.076 0.000 1.186 103 A CA 1.774 53.843 52.037 0.052 0.000 0.620 103 A CB -0.643 18.374 19.000 0.027 0.000 0.822 103 A HN 0.636 nan 8.150 nan 0.000 0.443 104 E N -0.880 119.359 120.200 0.065 0.000 2.049 104 E HA -0.242 4.105 4.350 -0.005 0.000 0.198 104 E C 1.961 178.655 176.600 0.157 0.000 1.007 104 E CA 1.432 57.883 56.400 0.085 0.000 0.809 104 E CB -0.297 29.434 29.700 0.052 0.000 0.749 104 E HN 0.480 nan 8.360 nan 0.000 0.450 105 L N 1.403 122.719 121.223 0.155 0.000 2.012 105 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 105 L C 2.363 179.337 176.870 0.174 0.000 1.073 105 L CA 1.858 56.821 54.840 0.205 0.000 0.748 105 L CB -0.504 41.632 42.059 0.128 0.000 0.891 105 L HN -0.027 nan 8.230 nan 0.000 0.431 106 R N -1.568 119.007 120.500 0.126 0.000 2.103 106 R HA -0.258 4.079 4.340 -0.005 0.000 0.242 106 R C 2.559 178.920 176.300 0.101 0.000 1.142 106 R CA 1.889 58.049 56.100 0.099 0.000 0.960 106 R CB -0.612 29.737 30.300 0.082 0.000 0.858 106 R HN 0.673 nan 8.270 nan 0.000 0.439 107 H N -0.100 118.991 119.070 0.035 0.000 2.299 107 H HA -0.069 4.484 4.556 -0.004 0.000 0.302 107 H C 2.011 177.340 175.328 0.002 0.000 1.078 107 H CA 1.922 57.977 56.048 0.012 0.000 1.323 107 H CB -0.018 29.745 29.762 0.002 0.000 1.381 107 H HN 0.106 nan 8.280 nan 0.000 0.498 108 V N 1.663 121.605 119.914 0.048 0.000 2.282 108 V HA -0.320 3.797 4.120 -0.005 0.000 0.249 108 V C 2.957 179.003 176.094 -0.080 0.000 1.057 108 V CA 1.850 64.116 62.300 -0.057 0.000 1.032 108 V CB -0.576 31.233 31.823 -0.023 0.000 0.645 108 V HN 0.409 nan 8.190 nan 0.000 0.447 109 M N -0.386 119.234 119.600 0.033 0.000 2.080 109 M HA -0.168 4.309 4.480 -0.005 0.000 0.260 109 M C 2.296 178.572 176.300 -0.041 0.000 1.068 109 M CA 2.204 57.526 55.300 0.037 0.000 1.109 109 M CB -1.713 30.937 32.600 0.084 0.000 1.342 109 M HN 0.422 nan 8.290 nan 0.000 0.405 110 T N 0.255 114.765 114.554 -0.074 0.000 2.746 110 T HA -0.141 4.206 4.350 -0.005 0.000 0.267 110 T C 1.689 176.295 174.700 -0.156 0.000 1.039 110 T CA 1.738 63.777 62.100 -0.102 0.000 1.142 110 T CB -0.428 68.380 68.868 -0.100 0.000 0.866 110 T HN 0.406 nan 8.240 nan 0.000 0.444 111 N N 0.462 119.012 118.700 -0.251 0.000 2.104 111 N HA -0.037 4.700 4.740 -0.005 0.000 0.190 111 N C 1.744 177.152 175.510 -0.170 0.000 1.024 111 N CA 0.724 53.625 53.050 -0.248 0.000 0.853 111 N CB -0.190 38.099 38.487 -0.330 0.000 1.008 111 N HN 0.129 nan 8.380 nan 0.000 0.424 112 L N -0.863 120.269 121.223 -0.153 0.000 2.046 112 L HA -0.058 4.279 4.340 -0.005 0.000 0.208 112 L C 1.291 178.079 176.870 -0.137 0.000 1.077 112 L CA 2.007 56.762 54.840 -0.143 0.000 0.747 112 L CB -1.214 40.779 42.059 -0.110 0.000 0.896 112 L HN 0.514 nan 8.230 nan 0.000 0.432 113 G N 0.099 108.836 108.800 -0.106 0.000 2.157 113 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.118 113 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.118 113 G C 0.071 174.937 174.900 -0.058 0.000 1.032 113 G CA -0.049 44.999 45.100 -0.088 0.000 0.697 113 G HN 0.361 nan 8.290 nan 0.000 0.495 114 E N 0.748 120.924 120.200 -0.039 0.000 2.267 114 E HA 0.424 4.771 4.350 -0.005 0.000 0.248 114 E C -0.098 176.501 176.600 -0.003 0.000 0.899 114 E CA -0.684 55.710 56.400 -0.011 0.000 0.764 114 E CB 0.540 30.245 29.700 0.008 0.000 1.227 114 E HN 0.199 nan 8.360 nan 0.000 0.421 115 K N 3.763 124.161 120.400 -0.004 0.000 2.174 115 K HA 0.404 4.721 4.320 -0.005 0.000 0.275 115 K C -0.781 175.826 176.600 0.011 0.000 1.015 115 K CA -0.504 55.784 56.287 0.002 0.000 0.933 115 K CB 0.673 33.171 32.500 -0.003 0.000 1.025 115 K HN 0.352 nan 8.250 nan 0.000 0.463 116 L N -0.285 120.947 121.223 0.016 0.000 2.376 116 L HA 0.435 4.772 4.340 -0.005 0.000 0.258 116 L C -0.103 176.778 176.870 0.018 0.000 1.013 116 L CA -1.085 53.766 54.840 0.018 0.000 0.822 116 L CB 1.084 43.157 42.059 0.023 0.000 1.388 116 L HN 0.395 nan 8.230 nan 0.000 0.413 117 T N -0.335 114.228 114.554 0.016 0.000 2.932 117 T HA 0.041 4.388 4.350 -0.005 0.000 0.312 117 T C 0.574 175.285 174.700 0.018 0.000 1.071 117 T CA -0.043 62.066 62.100 0.015 0.000 1.128 117 T CB 0.386 69.262 68.868 0.012 0.000 0.984 117 T HN 0.633 nan 8.240 nan 0.000 0.549 118 D N 1.489 121.900 120.400 0.018 0.000 2.218 118 D HA -0.099 4.538 4.640 -0.005 0.000 0.204 118 D C 1.923 178.234 176.300 0.019 0.000 0.976 118 D CA 0.867 54.879 54.000 0.021 0.000 0.853 118 D CB -0.059 40.753 40.800 0.021 0.000 0.939 118 D HN 0.731 nan 8.370 nan 0.000 0.481 119 E N 1.145 121.355 120.200 0.015 0.000 2.085 119 E HA -0.209 4.138 4.350 -0.005 0.000 0.194 119 E C 1.747 178.355 176.600 0.013 0.000 0.994 119 E CA 1.304 57.712 56.400 0.013 0.000 0.801 119 E CB 0.101 29.807 29.700 0.010 0.000 0.743 119 E HN 0.350 nan 8.360 nan 0.000 0.453 120 E N -0.499 119.710 120.200 0.014 0.000 2.047 120 E HA -0.154 4.193 4.350 -0.005 0.000 0.191 120 E C 2.246 178.856 176.600 0.016 0.000 0.987 120 E CA 1.348 57.756 56.400 0.013 0.000 0.799 120 E CB -0.049 29.660 29.700 0.015 0.000 0.752 120 E HN 0.131 nan 8.360 nan 0.000 0.449 121 V N 2.335 122.262 119.914 0.022 0.000 2.287 121 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 121 V C 1.913 178.022 176.094 0.025 0.000 1.053 121 V CA 2.036 64.353 62.300 0.029 0.000 1.027 121 V CB -0.479 31.367 31.823 0.039 0.000 0.646 121 V HN 0.248 nan 8.190 nan 0.000 0.447 122 D N -0.424 119.989 120.400 0.023 0.000 2.149 122 D HA -0.191 4.446 4.640 -0.005 0.000 0.198 122 D C 2.186 178.496 176.300 0.015 0.000 0.990 122 D CA 1.419 55.431 54.000 0.021 0.000 0.839 122 D CB -0.078 40.733 40.800 0.018 0.000 0.948 122 D HN 0.586 nan 8.370 nan 0.000 0.460 123 E N 0.137 120.343 120.200 0.011 0.000 2.085 123 E HA -0.155 4.192 4.350 -0.005 0.000 0.194 123 E C 2.313 178.914 176.600 0.002 0.000 0.994 123 E CA 0.886 57.289 56.400 0.006 0.000 0.801 123 E CB -0.015 29.687 29.700 0.003 0.000 0.743 123 E HN 0.301 nan 8.360 nan 0.000 0.453 124 M N 0.161 119.762 119.600 0.001 0.000 2.117 124 M HA -0.158 4.319 4.480 -0.005 0.000 0.262 124 M C 2.266 178.564 176.300 -0.003 0.000 1.065 124 M CA 1.044 56.339 55.300 -0.009 0.000 1.114 124 M CB -0.267 32.326 32.600 -0.012 0.000 1.361 124 M HN 0.148 nan 8.290 nan 0.000 0.408 125 I N 0.349 120.927 120.570 0.013 0.000 2.142 125 I HA -0.260 3.907 4.170 -0.005 0.000 0.240 125 I C 2.466 178.598 176.117 0.025 0.000 1.078 125 I CA 1.704 63.021 61.300 0.028 0.000 1.343 125 I CB -1.121 36.902 38.000 0.039 0.000 1.046 125 I HN 0.348 nan 8.210 nan 0.000 0.405 126 R N 0.632 121.143 120.500 0.018 0.000 2.081 126 R HA -0.179 4.158 4.340 -0.005 0.000 0.235 126 R C 2.150 178.454 176.300 0.008 0.000 1.131 126 R CA 1.356 57.465 56.100 0.015 0.000 0.960 126 R CB -0.252 30.055 30.300 0.012 0.000 0.856 126 R HN 0.482 nan 8.270 nan 0.000 0.436 127 E N 0.132 120.332 120.200 -0.000 0.000 2.153 127 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 127 E C 1.796 178.389 176.600 -0.012 0.000 0.988 127 E CA 1.224 57.618 56.400 -0.009 0.000 0.811 127 E CB 0.012 29.701 29.700 -0.018 0.000 0.746 127 E HN 0.377 nan 8.360 nan 0.000 0.466 128 A N 1.038 123.854 122.820 -0.008 0.000 2.095 128 A HA -0.053 4.264 4.320 -0.005 0.000 0.212 128 A C 0.916 178.510 177.584 0.017 0.000 1.162 128 A CA 0.108 52.140 52.037 -0.008 0.000 0.753 128 A CB 0.195 19.189 19.000 -0.010 0.000 0.840 128 A HN 0.055 nan 8.150 nan 0.000 0.468 129 D N 0.460 120.878 120.400 0.030 0.000 2.441 129 D HA 0.217 4.854 4.640 -0.005 0.000 0.243 129 D C 0.813 177.132 176.300 0.031 0.000 1.257 129 D CA 0.036 54.063 54.000 0.045 0.000 1.027 129 D CB -0.292 40.537 40.800 0.049 0.000 1.084 129 D HN 0.386 nan 8.370 nan 0.000 0.514 130 I N 1.701 122.288 120.570 0.028 0.000 2.406 130 I HA -0.149 4.018 4.170 -0.005 0.000 0.249 130 I C 1.741 177.873 176.117 0.024 0.000 1.122 130 I CA 0.760 62.070 61.300 0.017 0.000 1.431 130 I CB 0.026 38.031 38.000 0.008 0.000 1.087 130 I HN 0.346 nan 8.210 nan 0.000 0.424 131 D N 0.174 120.597 120.400 0.038 0.000 2.348 131 D HA 0.039 4.676 4.640 -0.005 0.000 0.211 131 D C 1.589 177.912 176.300 0.038 0.000 0.998 131 D CA 0.908 54.932 54.000 0.041 0.000 0.873 131 D CB 0.145 40.979 40.800 0.056 0.000 0.925 131 D HN 0.341 nan 8.370 nan 0.000 0.524 132 G N 1.275 110.098 108.800 0.039 0.000 2.194 132 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.236 132 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.236 132 G C 0.683 175.600 174.900 0.029 0.000 0.987 132 G CA 0.442 45.559 45.100 0.029 0.000 0.635 132 G HN 0.509 nan 8.290 nan 0.000 0.520 133 D N 0.692 121.115 120.400 0.040 0.000 2.363 133 D HA 0.328 4.964 4.640 -0.005 0.000 0.226 133 D C 1.919 178.235 176.300 0.027 0.000 1.020 133 D CA 1.039 55.055 54.000 0.026 0.000 0.892 133 D CB -0.764 40.049 40.800 0.022 0.000 0.900 133 D HN 1.693 nan 8.370 nan 0.000 0.531 134 G N -0.447 108.377 108.800 0.040 0.000 2.179 134 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.260 134 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.260 134 G C 0.080 175.017 174.900 0.061 0.000 0.977 134 G CA 0.440 45.564 45.100 0.040 0.000 0.641 134 G HN 0.537 nan 8.290 nan 0.000 0.533 135 Q N -1.472 118.385 119.800 0.095 0.000 2.587 135 Q HA 0.717 5.054 4.340 -0.005 0.000 0.293 135 Q C -0.892 175.220 176.000 0.187 0.000 1.083 135 Q CA -1.048 54.843 55.803 0.146 0.000 0.792 135 Q CB 2.859 31.714 28.738 0.194 0.000 1.484 135 Q HN 0.217 nan 8.270 nan 0.000 0.446 136 V N 2.792 122.839 119.914 0.221 0.000 2.350 136 V HA 0.228 4.345 4.120 -0.005 0.000 0.285 136 V C -0.424 175.862 176.094 0.320 0.000 1.014 136 V CA -0.820 61.622 62.300 0.237 0.000 0.831 136 V CB 0.785 32.742 31.823 0.222 0.000 1.000 136 V HN 0.752 nan 8.190 nan 0.000 0.433 137 N N 3.534 122.372 118.700 0.229 0.000 2.364 137 N HA 0.087 4.823 4.740 -0.005 0.000 0.264 137 N C 0.951 176.467 175.510 0.010 0.000 1.263 137 N CA -0.480 52.620 53.050 0.083 0.000 0.959 137 N CB 0.484 38.929 38.487 -0.069 0.000 1.204 137 N HN 0.459 nan 8.380 nan 0.000 0.550 138 Y N -0.565 119.411 120.300 -0.539 0.000 2.128 138 Y HA -0.172 4.378 4.550 0.001 0.000 0.284 138 Y C 2.266 178.020 175.900 -0.243 0.000 1.154 138 Y CA 2.333 59.937 58.100 -0.827 0.000 1.149 138 Y CB -0.295 37.601 38.460 -0.940 0.000 0.976 138 Y HN 0.807 nan 8.280 nan 0.000 0.505 139 E N -0.035 119.988 120.200 -0.295 0.000 2.085 139 E HA -0.269 4.078 4.350 -0.005 0.000 0.194 139 E C 1.979 178.461 176.600 -0.197 0.000 0.994 139 E CA 1.819 58.059 56.400 -0.267 0.000 0.801 139 E CB -0.124 29.521 29.700 -0.092 0.000 0.743 139 E HN 0.706 nan 8.360 nan 0.000 0.453 140 E N -0.392 119.759 120.200 -0.083 0.000 2.106 140 E HA -0.161 4.186 4.350 -0.005 0.000 0.192 140 E C 1.825 178.422 176.600 -0.004 0.000 0.984 140 E CA 0.836 57.222 56.400 -0.022 0.000 0.806 140 E CB -0.213 29.515 29.700 0.046 0.000 0.750 140 E HN 0.285 nan 8.360 nan 0.000 0.458 141 F N 1.089 120.976 119.950 -0.105 0.000 2.095 141 F HA -0.271 4.260 4.527 0.008 0.000 0.298 141 F C 2.122 177.824 175.800 -0.162 0.000 1.104 141 F CA 1.162 59.121 58.000 -0.067 0.000 1.232 141 F CB -0.056 39.024 39.000 0.133 0.000 0.987 141 F HN -0.177 nan 8.300 nan 0.000 0.475 142 V N 0.209 119.993 119.914 -0.215 0.000 2.295 142 V HA -0.351 3.766 4.120 -0.005 0.000 0.246 142 V C 2.321 178.281 176.094 -0.223 0.000 1.049 142 V CA 2.315 64.442 62.300 -0.288 0.000 1.024 142 V CB -0.823 30.731 31.823 -0.450 0.000 0.648 142 V HN 0.458 nan 8.190 nan 0.000 0.447 143 Q N 0.219 119.908 119.800 -0.185 0.000 2.050 143 Q HA -0.257 4.080 4.340 -0.005 0.000 0.202 143 Q C 2.316 178.236 176.000 -0.134 0.000 0.980 143 Q CA 2.543 58.267 55.803 -0.132 0.000 0.840 143 Q CB -0.257 28.423 28.738 -0.096 0.000 0.898 143 Q HN 0.792 nan 8.270 nan 0.000 0.424 144 M N -1.194 118.310 119.600 -0.160 0.000 2.267 144 M HA -0.151 4.326 4.480 -0.005 0.000 0.263 144 M C 1.557 177.752 176.300 -0.175 0.000 1.063 144 M CA 1.324 56.528 55.300 -0.159 0.000 1.090 144 M CB -0.349 32.140 32.600 -0.186 0.000 1.392 144 M HN 0.169 nan 8.290 nan 0.000 0.422 145 M N 1.512 120.980 119.600 -0.220 0.000 2.267 145 M HA -0.090 4.387 4.480 -0.005 0.000 0.263 145 M C 2.249 178.484 176.300 -0.109 0.000 1.063 145 M CA 2.153 57.344 55.300 -0.181 0.000 1.090 145 M CB -1.733 30.757 32.600 -0.184 0.000 1.392 145 M HN 0.657 nan 8.290 nan 0.000 0.422 146 T N -1.812 112.684 114.554 -0.097 0.000 3.067 146 T HA 0.335 4.682 4.350 -0.005 0.000 0.261 146 T C 0.929 175.596 174.700 -0.055 0.000 1.110 146 T CA 0.425 62.486 62.100 -0.065 0.000 1.113 146 T CB -0.258 68.574 68.868 -0.059 0.000 0.917 146 T HN 0.278 nan 8.240 nan 0.000 0.499 147 A N 1.241 124.023 122.820 -0.063 0.000 2.287 147 A HA 0.508 4.825 4.320 -0.005 0.000 0.273 147 A C 0.593 178.152 177.584 -0.042 0.000 1.091 147 A CA -0.740 51.267 52.037 -0.050 0.000 0.817 147 A CB 0.367 19.335 19.000 -0.053 0.000 1.069 147 A HN 0.436 nan 8.150 nan 0.000 0.492 148 K N 0.000 120.380 120.400 -0.033 0.000 2.780 148 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 148 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 148 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543