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 2f3y_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 0.000 176.007 176.000 0.012 0.000 1.003 3 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 4 L N 2.023 123.257 121.223 0.019 0.000 2.360 4 L HA 0.348 4.768 4.340 0.133 0.000 0.276 4 L C 0.840 177.712 176.870 0.002 0.000 1.121 4 L CA -0.017 54.835 54.840 0.021 0.000 0.845 4 L CB 0.627 42.714 42.059 0.046 0.000 1.143 4 L HN 0.724 nan 8.230 nan 0.000 0.452 5 T N -1.829 112.715 114.554 -0.018 0.000 2.912 5 T HA 0.174 4.604 4.350 0.133 0.000 0.280 5 T C 0.853 175.547 174.700 -0.010 0.000 0.989 5 T CA -0.778 61.312 62.100 -0.016 0.000 0.995 5 T CB 1.808 70.659 68.868 -0.027 0.000 1.077 5 T HN 0.674 nan 8.240 nan 0.000 0.531 6 E N 0.106 120.306 120.200 -0.000 0.000 2.085 6 E HA -0.239 4.191 4.350 0.133 0.000 0.194 6 E C 1.909 178.514 176.600 0.007 0.000 0.994 6 E CA 1.533 57.941 56.400 0.014 0.000 0.801 6 E CB -0.046 29.663 29.700 0.014 0.000 0.743 6 E HN 0.865 nan 8.360 nan 0.000 0.453 7 E N -0.084 120.107 120.200 -0.015 0.000 2.077 7 E HA -0.274 4.156 4.350 0.133 0.000 0.193 7 E C 2.144 178.702 176.600 -0.069 0.000 0.989 7 E CA 1.225 57.607 56.400 -0.028 0.000 0.800 7 E CB 0.003 29.683 29.700 -0.034 0.000 0.746 7 E HN 0.111 nan 8.360 nan 0.000 0.452 8 Q N 0.846 120.576 119.800 -0.117 0.000 2.084 8 Q HA -0.098 4.322 4.340 0.133 0.000 0.202 8 Q C 2.006 177.843 176.000 -0.273 0.000 0.978 8 Q CA 1.520 57.156 55.803 -0.278 0.000 0.844 8 Q CB -0.214 28.359 28.738 -0.274 0.000 0.898 8 Q HN 0.436 nan 8.270 nan 0.000 0.426 9 I N -0.084 120.464 120.570 -0.037 0.000 2.286 9 I HA -0.264 3.986 4.170 0.133 0.000 0.248 9 I C 2.126 178.383 176.117 0.234 0.000 1.115 9 I CA 0.949 62.344 61.300 0.158 0.000 1.392 9 I CB -0.502 37.595 38.000 0.161 0.000 1.065 9 I HN 0.240 nan 8.210 nan 0.000 0.418 10 A N 0.563 123.452 122.820 0.115 0.000 1.902 10 A HA -0.212 4.187 4.320 0.133 0.000 0.217 10 A C 2.213 179.869 177.584 0.120 0.000 1.181 10 A CA 1.596 53.699 52.037 0.110 0.000 0.623 10 A CB -0.515 18.517 19.000 0.053 0.000 0.818 10 A HN 0.433 nan 8.150 nan 0.000 0.443 11 E N -0.889 119.338 120.200 0.044 0.000 2.051 11 E HA -0.143 4.287 4.350 0.133 0.000 0.192 11 E C 1.757 178.506 176.600 0.248 0.000 0.991 11 E CA 1.181 57.613 56.400 0.054 0.000 0.799 11 E CB -0.329 29.310 29.700 -0.102 0.000 0.748 11 E HN 0.780 nan 8.360 nan 0.000 0.449 12 F N 1.009 121.114 119.950 0.257 0.000 2.216 12 F HA -0.178 4.418 4.527 0.116 0.000 0.300 12 F C 2.484 178.611 175.800 0.545 0.000 1.085 12 F CA 0.390 58.634 58.000 0.407 0.000 1.326 12 F CB 0.075 39.288 39.000 0.354 0.000 1.027 12 F HN -0.056 nan 8.300 nan 0.000 0.497 13 K N 1.185 121.944 120.400 0.598 0.000 2.148 13 K HA -0.163 4.237 4.320 0.133 0.000 0.204 13 K C 1.521 178.260 176.600 0.232 0.000 1.050 13 K CA 1.377 57.847 56.287 0.306 0.000 0.942 13 K CB -0.278 32.263 32.500 0.067 0.000 0.724 13 K HN 0.242 nan 8.250 nan 0.000 0.446 14 E N -0.600 119.744 120.200 0.239 0.000 2.150 14 E HA -0.137 4.293 4.350 0.133 0.000 0.193 14 E C 1.809 178.537 176.600 0.213 0.000 0.985 14 E CA 0.969 57.472 56.400 0.172 0.000 0.814 14 E CB -0.089 29.698 29.700 0.144 0.000 0.752 14 E HN 0.441 nan 8.360 nan 0.000 0.466 15 A N 0.839 123.876 122.820 0.361 0.000 1.874 15 A HA -0.126 4.274 4.320 0.133 0.000 0.214 15 A C 1.928 179.732 177.584 0.368 0.000 1.189 15 A CA 0.664 52.968 52.037 0.445 0.000 0.615 15 A CB -0.686 18.721 19.000 0.679 0.000 0.830 15 A HN 0.310 nan 8.150 nan 0.000 0.443 16 F N 1.466 121.401 119.950 -0.026 0.000 2.095 16 F HA -0.208 4.416 4.527 0.162 0.000 0.298 16 F C 2.545 178.244 175.800 -0.169 0.000 1.104 16 F CA 2.033 59.728 58.000 -0.509 0.000 1.232 16 F CB -0.141 38.505 39.000 -0.590 0.000 0.987 16 F HN 0.205 nan 8.300 nan 0.000 0.475 17 S N 0.570 116.277 115.700 0.012 0.000 2.400 17 S HA -0.204 4.346 4.470 0.133 0.000 0.232 17 S C 1.830 176.355 174.600 -0.127 0.000 1.025 17 S CA 1.278 59.438 58.200 -0.067 0.000 0.993 17 S CB -0.621 62.575 63.200 -0.007 0.000 0.808 17 S HN 0.398 nan 8.310 nan 0.000 0.478 18 L N 0.489 121.649 121.223 -0.104 0.000 2.083 18 L HA 0.022 4.441 4.340 0.133 0.000 0.209 18 L C 1.641 178.288 176.870 -0.373 0.000 1.083 18 L CA 1.762 56.462 54.840 -0.233 0.000 0.752 18 L CB -0.495 41.392 42.059 -0.287 0.000 0.899 18 L HN 0.226 nan 8.230 nan 0.000 0.433 19 F N -0.995 118.809 119.950 -0.242 0.000 2.270 19 F HA 0.038 4.641 4.527 0.127 0.000 0.295 19 F C 1.239 176.833 175.800 -0.343 0.000 1.087 19 F CA 0.576 58.413 58.000 -0.270 0.000 1.365 19 F CB -0.338 38.482 39.000 -0.299 0.000 1.056 19 F HN 0.024 nan 8.300 nan 0.000 0.506 20 D N 0.895 121.088 120.400 -0.344 0.000 2.608 20 D HA 0.020 4.739 4.640 0.133 0.000 0.224 20 D C 1.277 177.464 176.300 -0.190 0.000 1.123 20 D CA 0.159 53.947 54.000 -0.354 0.000 1.030 20 D CB 0.049 40.494 40.800 -0.591 0.000 1.093 20 D HN -0.114 nan 8.370 nan 0.000 0.497 21 K N 1.120 121.437 120.400 -0.137 0.000 2.059 21 K HA -0.177 4.223 4.320 0.133 0.000 0.212 21 K C 1.182 177.737 176.600 -0.074 0.000 1.050 21 K CA 1.446 57.672 56.287 -0.101 0.000 0.927 21 K CB -0.275 32.174 32.500 -0.085 0.000 0.714 21 K HN 0.516 nan 8.250 nan 0.000 0.447 22 D N -0.809 119.553 120.400 -0.062 0.000 2.349 22 D HA 0.028 4.748 4.640 0.133 0.000 0.224 22 D C 0.925 177.204 176.300 -0.034 0.000 1.029 22 D CA 0.687 54.662 54.000 -0.041 0.000 0.879 22 D CB -0.362 40.420 40.800 -0.030 0.000 0.906 22 D HN 0.244 nan 8.370 nan 0.000 0.528 23 G N 2.112 110.885 108.800 -0.045 0.000 2.283 23 G HA2 -0.327 3.713 3.960 0.133 0.000 0.280 23 G HA3 -0.327 3.713 3.960 0.133 0.000 0.280 23 G C 0.537 175.440 174.900 0.005 0.000 1.029 23 G CA 0.634 45.721 45.100 -0.022 0.000 0.840 23 G HN 0.589 nan 8.290 nan 0.000 0.505 24 D N -0.671 119.734 120.400 0.008 0.000 2.340 24 D HA 0.305 5.025 4.640 0.133 0.000 0.220 24 D C 1.754 178.092 176.300 0.064 0.000 1.039 24 D CA 0.581 54.597 54.000 0.026 0.000 0.866 24 D CB -0.498 40.311 40.800 0.016 0.000 0.913 24 D HN 1.500 nan 8.370 nan 0.000 0.523 25 G N 0.196 109.065 108.800 0.114 0.000 2.175 25 G HA2 -0.228 3.812 3.960 0.133 0.000 0.244 25 G HA3 -0.228 3.812 3.960 0.133 0.000 0.244 25 G C 0.365 175.456 174.900 0.317 0.000 0.982 25 G CA 0.513 45.743 45.100 0.217 0.000 0.641 25 G HN 0.866 nan 8.290 nan 0.000 0.527 26 T N -1.346 113.317 114.554 0.181 0.000 2.912 26 T HA 0.729 5.159 4.350 0.133 0.000 0.299 26 T C -0.337 174.365 174.700 0.003 0.000 1.052 26 T CA -0.836 61.357 62.100 0.156 0.000 0.996 26 T CB 2.449 71.378 68.868 0.102 0.000 1.070 26 T HN 0.535 nan 8.240 nan 0.000 0.465 27 I N 3.662 124.216 120.570 -0.026 0.000 2.315 27 I HA 0.367 4.617 4.170 0.133 0.000 0.291 27 I C 1.137 177.244 176.117 -0.017 0.000 1.006 27 I CA -0.582 60.658 61.300 -0.099 0.000 1.265 27 I CB 1.521 39.426 38.000 -0.157 0.000 1.387 27 I HN 0.940 nan 8.210 nan 0.000 0.475 28 T N 0.337 114.883 114.554 -0.013 0.000 2.897 28 T HA 0.241 4.671 4.350 0.133 0.000 0.278 28 T C 1.123 175.830 174.700 0.011 0.000 0.981 28 T CA -0.599 61.504 62.100 0.004 0.000 0.973 28 T CB 1.522 70.391 68.868 0.002 0.000 1.092 28 T HN 0.536 nan 8.240 nan 0.000 0.543 29 T N 0.300 114.862 114.554 0.013 0.000 2.684 29 T HA -0.115 4.315 4.350 0.133 0.000 0.267 29 T C 1.846 176.557 174.700 0.018 0.000 1.036 29 T CA 1.697 63.806 62.100 0.016 0.000 1.148 29 T CB -0.381 68.495 68.868 0.013 0.000 0.863 29 T HN 0.739 nan 8.240 nan 0.000 0.436 30 K N 0.975 121.382 120.400 0.011 0.000 2.032 30 K HA -0.164 4.236 4.320 0.133 0.000 0.209 30 K C 2.263 178.868 176.600 0.009 0.000 1.048 30 K CA 1.614 57.905 56.287 0.008 0.000 0.927 30 K CB -0.066 32.435 32.500 0.001 0.000 0.712 30 K HN 0.423 nan 8.250 nan 0.000 0.441 31 E N 0.445 120.650 120.200 0.008 0.000 2.077 31 E HA -0.203 4.227 4.350 0.133 0.000 0.193 31 E C 2.013 178.647 176.600 0.056 0.000 0.989 31 E CA 1.008 57.413 56.400 0.008 0.000 0.800 31 E CB -0.108 29.585 29.700 -0.012 0.000 0.746 31 E HN 0.201 nan 8.360 nan 0.000 0.452 32 L N 0.880 122.156 121.223 0.088 0.000 2.046 32 L HA -0.046 4.373 4.340 0.133 0.000 0.208 32 L C 2.169 179.107 176.870 0.113 0.000 1.077 32 L CA 2.127 57.064 54.840 0.162 0.000 0.747 32 L CB -0.896 41.223 42.059 0.100 0.000 0.896 32 L HN 0.089 nan 8.230 nan 0.000 0.432 33 G N -1.766 107.069 108.800 0.058 0.000 2.440 33 G HA2 -0.276 3.764 3.960 0.133 0.000 0.218 33 G HA3 -0.276 3.764 3.960 0.133 0.000 0.218 33 G C 1.445 176.360 174.900 0.024 0.000 1.154 33 G CA 1.257 46.380 45.100 0.038 0.000 0.767 33 G HN 0.431 nan 8.290 nan 0.000 0.552 34 T N 0.774 115.334 114.554 0.010 0.000 2.652 34 T HA -0.127 4.302 4.350 0.133 0.000 0.267 34 T C 2.569 177.247 174.700 -0.036 0.000 1.039 34 T CA 1.430 63.520 62.100 -0.017 0.000 1.153 34 T CB -0.334 68.514 68.868 -0.033 0.000 0.863 34 T HN 0.067 nan 8.240 nan 0.000 0.428 35 V N 1.672 121.556 119.914 -0.050 0.000 2.358 35 V HA -0.155 4.045 4.120 0.133 0.000 0.246 35 V C 2.629 178.699 176.094 -0.039 0.000 1.047 35 V CA 1.294 63.515 62.300 -0.133 0.000 1.035 35 V CB -0.586 31.020 31.823 -0.362 0.000 0.658 35 V HN 0.424 nan 8.190 nan 0.000 0.452 36 M N -0.334 119.299 119.600 0.055 0.000 2.108 36 M HA -0.176 4.384 4.480 0.133 0.000 0.261 36 M C 2.345 178.659 176.300 0.022 0.000 1.066 36 M CA 1.816 57.155 55.300 0.065 0.000 1.107 36 M CB -1.169 31.478 32.600 0.079 0.000 1.356 36 M HN 0.300 nan 8.290 nan 0.000 0.406 37 R N -0.058 120.449 120.500 0.012 0.000 2.115 37 R HA -0.091 4.329 4.340 0.133 0.000 0.230 37 R C 2.331 178.636 176.300 0.008 0.000 1.111 37 R CA 1.726 57.830 56.100 0.007 0.000 0.976 37 R CB -0.462 29.841 30.300 0.004 0.000 0.870 37 R HN 0.512 nan 8.270 nan 0.000 0.445 38 S N 0.585 116.279 115.700 -0.011 0.000 2.474 38 S HA -0.039 4.511 4.470 0.133 0.000 0.235 38 S C 1.694 176.300 174.600 0.010 0.000 0.997 38 S CA 0.789 58.982 58.200 -0.012 0.000 0.949 38 S CB -0.112 63.045 63.200 -0.071 0.000 0.766 38 S HN 0.264 nan 8.310 nan 0.000 0.517 39 L N 0.560 121.779 121.223 -0.008 0.000 2.607 39 L HA 0.389 4.809 4.340 0.133 0.000 0.228 39 L C 1.763 178.619 176.870 -0.024 0.000 1.123 39 L CA 0.306 55.132 54.840 -0.024 0.000 0.890 39 L CB -0.293 41.745 42.059 -0.034 0.000 1.103 39 L HN 0.579 nan 8.230 nan 0.000 0.468 40 G N -0.743 108.054 108.800 -0.006 0.000 2.157 40 G HA2 -0.195 3.845 3.960 0.133 0.000 0.239 40 G HA3 -0.195 3.845 3.960 0.133 0.000 0.239 40 G C 0.265 175.148 174.900 -0.028 0.000 0.982 40 G CA -0.300 44.778 45.100 -0.037 0.000 0.650 40 G HN 0.281 nan 8.290 nan 0.000 0.527 41 Q N -0.379 119.415 119.800 -0.010 0.000 2.199 41 Q HA 0.610 5.029 4.340 0.133 0.000 0.232 41 Q C -0.202 175.799 176.000 0.002 0.000 0.969 41 Q CA -0.594 55.208 55.803 -0.002 0.000 0.925 41 Q CB 1.338 30.084 28.738 0.014 0.000 1.198 41 Q HN 0.258 nan 8.270 nan 0.000 0.494 42 N N 1.028 119.730 118.700 0.004 0.000 2.700 42 N HA 0.201 5.021 4.740 0.133 0.000 0.242 42 N C -2.677 172.837 175.510 0.007 0.000 1.541 42 N CA -0.936 52.117 53.050 0.005 0.000 0.764 42 N CB 0.645 39.131 38.487 -0.000 0.000 1.319 42 N HN 0.269 nan 8.380 nan 0.000 0.518 43 P HA 0.231 nan 4.420 nan 0.000 0.275 43 P C 0.127 177.434 177.300 0.011 0.000 1.228 43 P CA -0.126 62.982 63.100 0.013 0.000 0.786 43 P CB 0.920 32.632 31.700 0.020 0.000 0.927 44 T N -2.052 112.507 114.554 0.008 0.000 2.770 44 T HA 0.073 4.503 4.350 0.133 0.000 0.281 44 T C 1.217 175.922 174.700 0.008 0.000 0.981 44 T CA -0.436 61.668 62.100 0.007 0.000 0.955 44 T CB 0.892 69.763 68.868 0.005 0.000 1.060 44 T HN 0.562 nan 8.240 nan 0.000 0.531 45 E N 0.258 120.462 120.200 0.007 0.000 2.085 45 E HA -0.181 4.249 4.350 0.133 0.000 0.194 45 E C 2.323 178.927 176.600 0.007 0.000 0.994 45 E CA 1.192 57.596 56.400 0.007 0.000 0.801 45 E CB -0.563 29.140 29.700 0.006 0.000 0.743 45 E HN 0.775 nan 8.360 nan 0.000 0.453 46 A N 1.049 123.872 122.820 0.006 0.000 1.902 46 A HA -0.227 4.173 4.320 0.133 0.000 0.217 46 A C 1.923 179.510 177.584 0.005 0.000 1.181 46 A CA 1.723 53.763 52.037 0.005 0.000 0.623 46 A CB -0.507 18.495 19.000 0.003 0.000 0.818 46 A HN 0.330 nan 8.150 nan 0.000 0.443 47 E N -0.267 119.937 120.200 0.006 0.000 2.077 47 E HA -0.126 4.304 4.350 0.133 0.000 0.193 47 E C 1.944 178.550 176.600 0.009 0.000 0.989 47 E CA 1.084 57.488 56.400 0.007 0.000 0.800 47 E CB -0.258 29.447 29.700 0.008 0.000 0.746 47 E HN 0.624 nan 8.360 nan 0.000 0.452 48 L N 0.755 121.986 121.223 0.012 0.000 2.056 48 L HA -0.232 4.188 4.340 0.133 0.000 0.207 48 L C 2.518 179.394 176.870 0.010 0.000 1.078 48 L CA 1.243 56.092 54.840 0.015 0.000 0.749 48 L CB -0.330 41.740 42.059 0.019 0.000 0.901 48 L HN 0.154 nan 8.230 nan 0.000 0.433 49 Q N -0.273 119.532 119.800 0.009 0.000 2.124 49 Q HA -0.218 4.202 4.340 0.133 0.000 0.202 49 Q C 1.782 177.784 176.000 0.004 0.000 0.977 49 Q CA 1.537 57.344 55.803 0.007 0.000 0.850 49 Q CB -0.119 28.623 28.738 0.006 0.000 0.901 49 Q HN 0.461 nan 8.270 nan 0.000 0.429 50 D N 0.379 120.781 120.400 0.003 0.000 2.117 50 D HA -0.130 4.590 4.640 0.133 0.000 0.197 50 D C 1.825 178.123 176.300 -0.003 0.000 0.987 50 D CA 1.216 55.216 54.000 0.000 0.000 0.829 50 D CB -0.104 40.696 40.800 0.000 0.000 0.961 50 D HN 0.244 nan 8.370 nan 0.000 0.460 51 M N -0.087 119.512 119.600 -0.002 0.000 2.159 51 M HA -0.126 4.434 4.480 0.133 0.000 0.263 51 M C 1.926 178.218 176.300 -0.013 0.000 1.063 51 M CA 0.853 56.147 55.300 -0.009 0.000 1.110 51 M CB 0.022 32.619 32.600 -0.005 0.000 1.374 51 M HN 0.018 nan 8.290 nan 0.000 0.411 52 I N 0.561 121.129 120.570 -0.004 0.000 2.252 52 I HA -0.244 4.006 4.170 0.133 0.000 0.245 52 I C 1.777 177.896 176.117 0.004 0.000 1.102 52 I CA 1.594 62.895 61.300 0.002 0.000 1.385 52 I CB -1.538 36.468 38.000 0.010 0.000 1.064 52 I HN 0.435 nan 8.210 nan 0.000 0.414 53 N N 0.761 119.462 118.700 0.001 0.000 2.137 53 N HA -0.222 4.598 4.740 0.133 0.000 0.190 53 N C 1.503 177.009 175.510 -0.006 0.000 1.017 53 N CA 1.105 54.155 53.050 0.000 0.000 0.859 53 N CB -0.083 38.403 38.487 -0.001 0.000 1.002 53 N HN 0.496 nan 8.380 nan 0.000 0.428 54 E N 0.195 120.387 120.200 -0.012 0.000 2.268 54 E HA -0.089 4.341 4.350 0.133 0.000 0.195 54 E C 1.493 178.076 176.600 -0.028 0.000 0.995 54 E CA 0.769 57.156 56.400 -0.022 0.000 0.836 54 E CB 0.292 29.975 29.700 -0.028 0.000 0.763 54 E HN 0.252 nan 8.360 nan 0.000 0.491 55 V N 0.500 120.401 119.914 -0.021 0.000 3.379 55 V HA -0.038 4.162 4.120 0.133 0.000 0.249 55 V C 0.656 176.754 176.094 0.006 0.000 1.184 55 V CA 0.274 62.562 62.300 -0.019 0.000 1.106 55 V CB 0.226 32.043 31.823 -0.010 0.000 0.826 55 V HN 0.089 nan 8.190 nan 0.000 0.465 56 D N 1.541 121.950 120.400 0.015 0.000 2.489 56 D HA 0.274 4.994 4.640 0.133 0.000 0.237 56 D C 1.377 177.685 176.300 0.012 0.000 1.212 56 D CA 0.614 54.629 54.000 0.024 0.000 1.058 56 D CB 0.909 41.724 40.800 0.026 0.000 1.098 56 D HN 0.249 nan 8.370 nan 0.000 0.509 57 A N 3.504 126.329 122.820 0.007 0.000 1.978 57 A HA -0.200 4.200 4.320 0.133 0.000 0.220 57 A C 1.665 179.250 177.584 0.003 0.000 1.170 57 A CA 1.644 53.681 52.037 -0.001 0.000 0.636 57 A CB -0.213 18.781 19.000 -0.009 0.000 0.810 57 A HN 0.609 nan 8.150 nan 0.000 0.448 58 D N -2.150 118.255 120.400 0.010 0.000 2.339 58 D HA 0.275 4.995 4.640 0.133 0.000 0.217 58 D C 1.094 177.400 176.300 0.011 0.000 1.050 58 D CA 0.631 54.637 54.000 0.010 0.000 0.856 58 D CB -0.847 39.961 40.800 0.013 0.000 0.922 58 D HN 0.716 nan 8.370 nan 0.000 0.518 59 G N 1.972 110.780 108.800 0.012 0.000 2.225 59 G HA2 -0.382 3.658 3.960 0.133 0.000 0.267 59 G HA3 -0.382 3.658 3.960 0.133 0.000 0.267 59 G C 0.631 175.539 174.900 0.014 0.000 1.024 59 G CA 0.566 45.673 45.100 0.012 0.000 0.784 59 G HN 0.584 nan 8.290 nan 0.000 0.507 60 N N -0.157 118.555 118.700 0.020 0.000 2.383 60 N HA 0.365 5.185 4.740 0.133 0.000 0.192 60 N C 1.673 177.196 175.510 0.022 0.000 1.141 60 N CA 0.683 53.745 53.050 0.021 0.000 0.851 60 N CB -0.069 38.433 38.487 0.025 0.000 0.976 60 N HN 1.559 nan 8.380 nan 0.000 0.465 61 G N -0.937 107.876 108.800 0.022 0.000 2.175 61 G HA2 -0.264 3.776 3.960 0.133 0.000 0.244 61 G HA3 -0.264 3.776 3.960 0.133 0.000 0.244 61 G C 0.098 175.014 174.900 0.026 0.000 0.982 61 G CA 0.648 45.761 45.100 0.021 0.000 0.641 61 G HN 0.915 nan 8.290 nan 0.000 0.527 62 T N -1.848 112.728 114.554 0.037 0.000 2.841 62 T HA 0.751 5.181 4.350 0.133 0.000 0.296 62 T C -0.471 174.273 174.700 0.074 0.000 1.166 62 T CA -0.844 61.285 62.100 0.048 0.000 1.007 62 T CB 2.454 71.352 68.868 0.051 0.000 1.253 62 T HN 0.605 nan 8.240 nan 0.000 0.511 63 I N 2.542 123.173 120.570 0.102 0.000 2.339 63 I HA 0.397 4.647 4.170 0.133 0.000 0.290 63 I C -0.375 175.911 176.117 0.282 0.000 0.994 63 I CA -0.781 60.622 61.300 0.172 0.000 1.191 63 I CB 1.378 39.497 38.000 0.199 0.000 1.343 63 I HN 0.823 nan 8.210 nan 0.000 0.458 64 D N 4.724 125.277 120.400 0.255 0.000 2.478 64 D HA 0.144 4.864 4.640 0.133 0.000 0.263 64 D C 0.844 177.278 176.300 0.224 0.000 1.153 64 D CA -0.527 53.642 54.000 0.281 0.000 1.038 64 D CB 0.739 41.631 40.800 0.153 0.000 1.120 64 D HN 0.465 nan 8.370 nan 0.000 0.564 65 F N -0.065 119.713 119.950 -0.287 0.000 2.102 65 F HA -0.029 4.503 4.527 0.009 0.000 0.298 65 F C -0.876 174.808 175.800 -0.194 0.000 1.105 65 F CA 0.609 58.224 58.000 -0.641 0.000 1.239 65 F CB -0.536 38.053 39.000 -0.685 0.000 0.991 65 F HN 0.256 nan 8.300 nan 0.000 0.474 66 P HA -0.187 nan 4.420 nan 0.000 0.215 66 P C 0.994 178.212 177.300 -0.136 0.000 1.153 66 P CA 1.888 64.867 63.100 -0.202 0.000 0.853 66 P CB -0.075 31.573 31.700 -0.086 0.000 0.788 67 E N -1.769 118.414 120.200 -0.028 0.000 2.077 67 E HA -0.186 4.244 4.350 0.133 0.000 0.193 67 E C 1.811 178.416 176.600 0.009 0.000 0.989 67 E CA 0.821 57.223 56.400 0.003 0.000 0.800 67 E CB -0.591 29.147 29.700 0.063 0.000 0.746 67 E HN 0.192 nan 8.360 nan 0.000 0.452 68 F N 1.339 121.239 119.950 -0.083 0.000 2.102 68 F HA -0.174 4.426 4.527 0.121 0.000 0.298 68 F C 1.951 177.609 175.800 -0.237 0.000 1.105 68 F CA 1.282 59.243 58.000 -0.063 0.000 1.239 68 F CB -0.127 38.978 39.000 0.176 0.000 0.991 68 F HN -0.077 nan 8.300 nan 0.000 0.474 69 L N -0.672 120.407 121.223 -0.239 0.000 2.042 69 L HA -0.266 4.154 4.340 0.133 0.000 0.210 69 L C 2.362 179.037 176.870 -0.326 0.000 1.076 69 L CA 1.862 56.476 54.840 -0.377 0.000 0.749 69 L CB -1.160 40.614 42.059 -0.474 0.000 0.893 69 L HN 0.155 nan 8.230 nan 0.000 0.432 70 T N -0.390 114.018 114.554 -0.242 0.000 2.684 70 T HA -0.251 4.179 4.350 0.133 0.000 0.267 70 T C 1.878 176.450 174.700 -0.215 0.000 1.036 70 T CA 1.580 63.571 62.100 -0.181 0.000 1.148 70 T CB -0.167 68.626 68.868 -0.126 0.000 0.863 70 T HN 0.238 nan 8.240 nan 0.000 0.436 71 M N 0.534 119.973 119.600 -0.269 0.000 2.132 71 M HA -0.030 4.530 4.480 0.133 0.000 0.263 71 M C 1.993 178.057 176.300 -0.393 0.000 1.065 71 M CA 1.678 56.805 55.300 -0.288 0.000 1.122 71 M CB -0.607 31.820 32.600 -0.289 0.000 1.365 71 M HN 0.170 nan 8.290 nan 0.000 0.411 72 M N 0.397 119.608 119.600 -0.648 0.000 2.117 72 M HA -0.092 4.467 4.480 0.133 0.000 0.262 72 M C 2.412 178.380 176.300 -0.553 0.000 1.065 72 M CA 1.779 56.565 55.300 -0.855 0.000 1.114 72 M CB -1.827 29.769 32.600 -1.673 0.000 1.361 72 M HN 0.420 nan 8.290 nan 0.000 0.408 73 A N 0.090 122.687 122.820 -0.373 0.000 1.902 73 A HA -0.191 4.209 4.320 0.133 0.000 0.217 73 A C 2.382 179.940 177.584 -0.043 0.000 1.181 73 A CA 1.858 53.872 52.037 -0.039 0.000 0.623 73 A CB -0.739 18.261 19.000 -0.000 0.000 0.818 73 A HN 0.486 nan 8.150 nan 0.000 0.443 74 R N -0.045 120.393 120.500 -0.103 0.000 2.073 74 R HA -0.126 4.294 4.340 0.133 0.000 0.234 74 R C 2.013 178.279 176.300 -0.056 0.000 1.134 74 R CA 1.817 57.874 56.100 -0.072 0.000 0.952 74 R CB -0.240 30.008 30.300 -0.087 0.000 0.850 74 R HN 0.493 nan 8.270 nan 0.000 0.433 75 K N 0.084 120.432 120.400 -0.087 0.000 2.148 75 K HA -0.142 4.258 4.320 0.133 0.000 0.204 75 K C 2.084 178.682 176.600 -0.004 0.000 1.050 75 K CA 1.480 57.735 56.287 -0.054 0.000 0.942 75 K CB -0.102 32.348 32.500 -0.085 0.000 0.724 75 K HN 0.290 nan 8.250 nan 0.000 0.446 76 M N 1.787 121.403 119.600 0.027 0.000 2.254 76 M HA -0.157 4.403 4.480 0.133 0.000 0.265 76 M C 1.883 178.216 176.300 0.055 0.000 1.066 76 M CA 1.569 56.921 55.300 0.087 0.000 1.123 76 M CB 0.047 32.770 32.600 0.205 0.000 1.388 76 M HN -0.036 nan 8.290 nan 0.000 0.425 77 K N -1.102 119.319 120.400 0.035 0.000 2.365 77 K HA -0.113 4.287 4.320 0.133 0.000 0.199 77 K C 0.180 176.788 176.600 0.014 0.000 1.045 77 K CA 1.220 57.520 56.287 0.022 0.000 0.962 77 K CB -0.392 32.115 32.500 0.012 0.000 0.759 77 K HN 0.175 nan 8.250 nan 0.000 0.469 78 D N 2.583 122.990 120.400 0.011 0.000 2.631 78 D HA 0.005 4.725 4.640 0.133 0.000 0.227 78 D C 0.751 177.061 176.300 0.016 0.000 1.146 78 D CA -0.051 53.954 54.000 0.009 0.000 1.009 78 D CB 0.654 41.456 40.800 0.003 0.000 1.057 78 D HN 0.309 nan 8.370 nan 0.000 0.509 79 T N -1.484 113.079 114.554 0.016 0.000 2.977 79 T HA -0.163 4.267 4.350 0.133 0.000 0.271 79 T C 1.038 175.747 174.700 0.015 0.000 1.105 79 T CA 0.785 62.895 62.100 0.017 0.000 1.116 79 T CB 0.062 68.937 68.868 0.012 0.000 0.878 79 T HN 0.169 nan 8.240 nan 0.000 0.509 80 D N 1.206 121.615 120.400 0.014 0.000 2.340 80 D HA 0.130 4.850 4.640 0.133 0.000 0.220 80 D C 0.657 176.970 176.300 0.022 0.000 1.039 80 D CA 0.146 54.155 54.000 0.015 0.000 0.866 80 D CB 0.189 40.996 40.800 0.011 0.000 0.913 80 D HN 0.427 nan 8.370 nan 0.000 0.523 81 S N 0.412 116.127 115.700 0.025 0.000 2.548 81 S HA 0.080 4.630 4.470 0.133 0.000 0.277 81 S C 0.867 175.498 174.600 0.050 0.000 1.315 81 S CA -0.135 58.085 58.200 0.033 0.000 1.050 81 S CB 1.202 64.419 63.200 0.028 0.000 0.918 81 S HN 0.018 nan 8.310 nan 0.000 0.497 82 E N 2.148 122.387 120.200 0.065 0.000 2.601 82 E HA 0.048 4.477 4.350 0.133 0.000 0.219 82 E C 1.030 177.706 176.600 0.126 0.000 0.964 82 E CA -0.103 56.360 56.400 0.104 0.000 1.050 82 E CB 0.342 30.113 29.700 0.119 0.000 1.068 82 E HN 0.714 nan 8.360 nan 0.000 0.496 83 E N 1.766 122.019 120.200 0.087 0.000 2.110 83 E HA -0.203 4.227 4.350 0.133 0.000 0.193 83 E C 1.566 178.233 176.600 0.112 0.000 0.988 83 E CA 1.344 57.794 56.400 0.083 0.000 0.804 83 E CB 0.175 29.904 29.700 0.048 0.000 0.745 83 E HN 0.079 nan 8.360 nan 0.000 0.458 84 E N 0.103 120.369 120.200 0.110 0.000 2.150 84 E HA -0.094 4.336 4.350 0.133 0.000 0.193 84 E C 2.278 179.004 176.600 0.209 0.000 0.985 84 E CA 0.725 57.203 56.400 0.130 0.000 0.814 84 E CB -0.237 29.523 29.700 0.099 0.000 0.752 84 E HN 0.452 nan 8.360 nan 0.000 0.466 85 I N 0.683 121.394 120.570 0.235 0.000 2.252 85 I HA -0.212 4.037 4.170 0.133 0.000 0.245 85 I C 2.484 178.921 176.117 0.533 0.000 1.102 85 I CA 0.875 62.393 61.300 0.363 0.000 1.385 85 I CB -0.166 37.992 38.000 0.263 0.000 1.064 85 I HN 0.000 nan 8.210 nan 0.000 0.414 86 R N 0.487 121.224 120.500 0.395 0.000 2.096 86 R HA -0.137 4.283 4.340 0.133 0.000 0.235 86 R C 2.168 178.637 176.300 0.283 0.000 1.127 86 R CA 1.009 57.303 56.100 0.324 0.000 0.968 86 R CB -0.189 30.176 30.300 0.108 0.000 0.861 86 R HN 0.359 nan 8.270 nan 0.000 0.440 87 E N 0.604 120.940 120.200 0.226 0.000 2.072 87 E HA -0.135 4.295 4.350 0.133 0.000 0.191 87 E C 1.989 178.710 176.600 0.203 0.000 0.985 87 E CA 1.256 57.758 56.400 0.171 0.000 0.801 87 E CB -0.127 29.650 29.700 0.129 0.000 0.750 87 E HN 0.319 nan 8.360 nan 0.000 0.452 88 A N 0.709 123.717 122.820 0.313 0.000 1.930 88 A HA -0.157 4.243 4.320 0.133 0.000 0.217 88 A C 2.030 179.819 177.584 0.341 0.000 1.175 88 A CA 0.954 53.214 52.037 0.371 0.000 0.627 88 A CB -0.725 18.631 19.000 0.594 0.000 0.815 88 A HN 0.246 nan 8.150 nan 0.000 0.443 89 F N 0.643 120.668 119.950 0.125 0.000 2.134 89 F HA -0.132 4.475 4.527 0.132 0.000 0.299 89 F C 2.373 178.127 175.800 -0.077 0.000 1.097 89 F CA 1.743 59.568 58.000 -0.291 0.000 1.264 89 F CB -0.165 38.751 39.000 -0.140 0.000 1.001 89 F HN 0.108 nan 8.300 nan 0.000 0.479 90 R N -0.573 119.970 120.500 0.072 0.000 2.148 90 R HA -0.094 4.326 4.340 0.133 0.000 0.227 90 R C 2.132 178.382 176.300 -0.083 0.000 1.103 90 R CA 1.189 57.276 56.100 -0.022 0.000 0.983 90 R CB -0.527 29.800 30.300 0.045 0.000 0.874 90 R HN 0.240 nan 8.270 nan 0.000 0.451 91 V N 0.313 120.180 119.914 -0.079 0.000 2.358 91 V HA -0.227 3.973 4.120 0.133 0.000 0.246 91 V C 1.776 177.731 176.094 -0.231 0.000 1.047 91 V CA 1.743 63.947 62.300 -0.160 0.000 1.035 91 V CB -0.406 31.285 31.823 -0.219 0.000 0.658 91 V HN 0.144 nan 8.190 nan 0.000 0.452 92 F N 0.022 119.852 119.950 -0.200 0.000 2.149 92 F HA 0.009 4.616 4.527 0.133 0.000 0.294 92 F C 1.520 177.128 175.800 -0.320 0.000 1.095 92 F CA 1.170 59.023 58.000 -0.245 0.000 1.276 92 F CB -0.282 38.513 39.000 -0.341 0.000 1.023 92 F HN 0.111 nan 8.300 nan 0.000 0.480 93 D N 0.955 121.176 120.400 -0.298 0.000 2.671 93 D HA -0.007 4.713 4.640 0.133 0.000 0.228 93 D C 1.289 177.488 176.300 -0.168 0.000 1.102 93 D CA 0.190 53.995 54.000 -0.324 0.000 1.044 93 D CB -0.039 40.418 40.800 -0.572 0.000 1.113 93 D HN -0.028 nan 8.370 nan 0.000 0.480 94 K N 0.948 121.273 120.400 -0.125 0.000 2.074 94 K HA -0.166 4.234 4.320 0.133 0.000 0.209 94 K C 1.094 177.645 176.600 -0.080 0.000 1.048 94 K CA 1.300 57.520 56.287 -0.111 0.000 0.926 94 K CB -0.092 32.321 32.500 -0.147 0.000 0.713 94 K HN 0.494 nan 8.250 nan 0.000 0.444 95 D N -0.918 119.445 120.400 -0.063 0.000 2.339 95 D HA 0.041 4.761 4.640 0.133 0.000 0.217 95 D C 0.967 177.256 176.300 -0.018 0.000 1.050 95 D CA 0.610 54.589 54.000 -0.034 0.000 0.856 95 D CB -0.204 40.586 40.800 -0.018 0.000 0.922 95 D HN 0.228 nan 8.370 nan 0.000 0.518 96 G N 2.088 110.869 108.800 -0.031 0.000 2.258 96 G HA2 -0.392 3.648 3.960 0.133 0.000 0.274 96 G HA3 -0.392 3.648 3.960 0.133 0.000 0.274 96 G C 0.754 175.666 174.900 0.020 0.000 1.021 96 G CA 0.616 45.710 45.100 -0.010 0.000 0.798 96 G HN 0.598 nan 8.290 nan 0.000 0.507 97 N N 0.117 118.841 118.700 0.040 0.000 2.398 97 N HA 0.313 5.133 4.740 0.133 0.000 0.188 97 N C 1.646 177.201 175.510 0.075 0.000 1.122 97 N CA 0.842 53.948 53.050 0.094 0.000 0.866 97 N CB -0.255 38.322 38.487 0.150 0.000 0.970 97 N HN 1.573 nan 8.380 nan 0.000 0.462 98 G N -0.894 107.925 108.800 0.033 0.000 2.159 98 G HA2 -0.269 3.771 3.960 0.133 0.000 0.256 98 G HA3 -0.269 3.771 3.960 0.133 0.000 0.256 98 G C -0.745 174.028 174.900 -0.211 0.000 0.977 98 G CA 0.464 45.541 45.100 -0.038 0.000 0.652 98 G HN 0.435 nan 8.290 nan 0.000 0.531 99 Y N -0.649 119.757 120.300 0.178 0.000 2.442 99 Y HA 0.649 5.278 4.550 0.133 0.000 0.344 99 Y C 0.472 176.360 175.900 -0.021 0.000 0.976 99 Y CA -1.272 56.906 58.100 0.131 0.000 1.040 99 Y CB 1.458 39.964 38.460 0.077 0.000 1.228 99 Y HN 0.092 nan 8.280 nan 0.000 0.451 100 I N 3.510 124.140 120.570 0.100 0.000 2.304 100 I HA 0.275 4.525 4.170 0.133 0.000 0.291 100 I C 0.232 176.362 176.117 0.022 0.000 1.018 100 I CA -0.388 60.874 61.300 -0.062 0.000 1.260 100 I CB 0.863 38.734 38.000 -0.215 0.000 1.390 100 I HN 0.666 nan 8.210 nan 0.000 0.475 101 S N 4.860 120.572 115.700 0.020 0.000 2.669 101 S HA 0.481 5.031 4.470 0.133 0.000 0.270 101 S C 1.211 175.823 174.600 0.020 0.000 1.225 101 S CA -0.192 58.023 58.200 0.025 0.000 0.991 101 S CB 1.773 64.987 63.200 0.023 0.000 0.987 101 S HN 0.680 nan 8.310 nan 0.000 0.552 102 A N 1.169 124.002 122.820 0.022 0.000 1.933 102 A HA 0.141 4.541 4.320 0.133 0.000 0.218 102 A C 2.357 179.971 177.584 0.050 0.000 1.175 102 A CA 1.806 53.860 52.037 0.028 0.000 0.628 102 A CB -1.685 17.329 19.000 0.023 0.000 0.814 102 A HN 1.337 nan 8.150 nan 0.000 0.444 103 A N -0.396 122.454 122.820 0.049 0.000 1.930 103 A HA -0.148 4.252 4.320 0.133 0.000 0.217 103 A C 1.924 179.573 177.584 0.108 0.000 1.175 103 A CA 1.610 53.689 52.037 0.070 0.000 0.627 103 A CB -0.451 18.579 19.000 0.051 0.000 0.815 103 A HN 0.636 nan 8.150 nan 0.000 0.443 104 E N -0.587 119.665 120.200 0.087 0.000 2.106 104 E HA -0.122 4.308 4.350 0.133 0.000 0.192 104 E C 2.000 178.758 176.600 0.263 0.000 0.984 104 E CA 0.977 57.451 56.400 0.124 0.000 0.806 104 E CB -0.202 29.532 29.700 0.058 0.000 0.750 104 E HN 0.658 nan 8.360 nan 0.000 0.458 105 L N 1.051 122.387 121.223 0.189 0.000 2.027 105 L HA -0.181 4.239 4.340 0.133 0.000 0.206 105 L C 2.680 179.720 176.870 0.284 0.000 1.074 105 L CA 1.320 56.303 54.840 0.238 0.000 0.745 105 L CB -0.107 41.967 42.059 0.025 0.000 0.898 105 L HN 0.008 nan 8.230 nan 0.000 0.433 106 R N -1.180 119.425 120.500 0.175 0.000 2.081 106 R HA -0.251 4.169 4.340 0.133 0.000 0.235 106 R C 2.479 178.858 176.300 0.131 0.000 1.131 106 R CA 1.683 57.862 56.100 0.132 0.000 0.960 106 R CB -0.594 29.759 30.300 0.088 0.000 0.856 106 R HN 0.575 nan 8.270 nan 0.000 0.436 107 H N 0.214 119.330 119.070 0.077 0.000 2.319 107 H HA -0.105 4.531 4.556 0.133 0.000 0.299 107 H C 1.958 177.297 175.328 0.019 0.000 1.092 107 H CA 2.092 58.163 56.048 0.039 0.000 1.302 107 H CB 0.051 29.829 29.762 0.028 0.000 1.373 107 H HN 0.074 nan 8.280 nan 0.000 0.497 108 V N 1.237 121.260 119.914 0.181 0.000 2.307 108 V HA -0.279 3.921 4.120 0.133 0.000 0.245 108 V C 2.858 178.956 176.094 0.005 0.000 1.045 108 V CA 1.669 63.981 62.300 0.020 0.000 1.024 108 V CB -0.488 31.201 31.823 -0.224 0.000 0.651 108 V HN 0.344 nan 8.190 nan 0.000 0.449 109 M N -0.253 119.405 119.600 0.096 0.000 2.108 109 M HA -0.154 4.406 4.480 0.133 0.000 0.261 109 M C 2.275 178.574 176.300 -0.000 0.000 1.066 109 M CA 1.973 57.315 55.300 0.070 0.000 1.107 109 M CB -1.942 30.725 32.600 0.111 0.000 1.356 109 M HN 0.385 nan 8.290 nan 0.000 0.406 110 T N 1.244 115.777 114.554 -0.035 0.000 2.684 110 T HA -0.125 4.305 4.350 0.133 0.000 0.267 110 T C 1.617 176.250 174.700 -0.111 0.000 1.036 110 T CA 1.541 63.592 62.100 -0.082 0.000 1.148 110 T CB -0.308 68.479 68.868 -0.135 0.000 0.863 110 T HN 0.306 nan 8.240 nan 0.000 0.436 111 N N 0.979 119.588 118.700 -0.152 0.000 2.512 111 N HA 0.095 4.915 4.740 0.133 0.000 0.183 111 N C 1.246 176.690 175.510 -0.112 0.000 1.073 111 N CA 0.379 53.343 53.050 -0.143 0.000 0.911 111 N CB -0.266 38.125 38.487 -0.160 0.000 0.964 111 N HN 0.387 nan 8.380 nan 0.000 0.447 112 L N -1.024 120.149 121.223 -0.083 0.000 2.611 112 L HA 0.226 4.646 4.340 0.133 0.000 0.229 112 L C 1.083 177.922 176.870 -0.050 0.000 1.137 112 L CA 0.096 54.895 54.840 -0.068 0.000 0.901 112 L CB -0.150 41.889 42.059 -0.032 0.000 1.098 112 L HN 0.169 nan 8.230 nan 0.000 0.456 113 G N 0.008 108.775 108.800 -0.054 0.000 2.157 113 G HA2 -0.201 3.839 3.960 0.133 0.000 0.239 113 G HA3 -0.201 3.839 3.960 0.133 0.000 0.239 113 G C 0.036 174.922 174.900 -0.022 0.000 0.982 113 G CA -0.343 44.732 45.100 -0.041 0.000 0.650 113 G HN 0.304 nan 8.290 nan 0.000 0.527 114 E N 0.707 120.899 120.200 -0.013 0.000 2.070 114 E HA 0.292 4.722 4.350 0.133 0.000 0.261 114 E C 0.092 176.692 176.600 0.001 0.000 0.926 114 E CA -0.502 55.899 56.400 0.003 0.000 0.760 114 E CB 1.250 30.964 29.700 0.023 0.000 1.133 114 E HN 0.488 nan 8.360 nan 0.000 0.420 115 K N 4.644 125.041 120.400 -0.005 0.000 2.310 115 K HA 0.269 4.669 4.320 0.133 0.000 0.290 115 K C -0.609 175.994 176.600 0.005 0.000 1.077 115 K CA -0.215 56.069 56.287 -0.005 0.000 0.922 115 K CB 0.288 32.782 32.500 -0.011 0.000 1.057 115 K HN 0.374 nan 8.250 nan 0.000 0.479 116 L N 3.448 124.678 121.223 0.011 0.000 2.334 116 L HA 0.384 4.804 4.340 0.133 0.000 0.273 116 L C 0.605 177.484 176.870 0.015 0.000 1.013 116 L CA -1.074 53.776 54.840 0.017 0.000 0.816 116 L CB 1.906 43.982 42.059 0.028 0.000 1.278 116 L HN 0.731 nan 8.230 nan 0.000 0.431 117 T N -3.509 111.053 114.554 0.013 0.000 2.828 117 T HA 0.099 4.529 4.350 0.133 0.000 0.290 117 T C 0.593 175.302 174.700 0.015 0.000 1.019 117 T CA -0.685 61.422 62.100 0.012 0.000 1.031 117 T CB 1.051 69.925 68.868 0.009 0.000 1.001 117 T HN 0.489 nan 8.240 nan 0.000 0.531 118 D N 0.099 120.507 120.400 0.013 0.000 2.149 118 D HA -0.090 4.630 4.640 0.133 0.000 0.198 118 D C 1.910 178.218 176.300 0.014 0.000 0.990 118 D CA 1.267 55.276 54.000 0.015 0.000 0.839 118 D CB -0.242 40.565 40.800 0.012 0.000 0.948 118 D HN 0.806 nan 8.370 nan 0.000 0.460 119 E N 1.185 121.392 120.200 0.011 0.000 2.072 119 E HA -0.160 4.270 4.350 0.133 0.000 0.191 119 E C 1.735 178.342 176.600 0.012 0.000 0.985 119 E CA 1.224 57.631 56.400 0.010 0.000 0.801 119 E CB -0.095 29.610 29.700 0.008 0.000 0.750 119 E HN 0.324 nan 8.360 nan 0.000 0.452 120 E N -0.494 119.714 120.200 0.014 0.000 2.077 120 E HA -0.145 4.285 4.350 0.133 0.000 0.193 120 E C 2.149 178.762 176.600 0.021 0.000 0.989 120 E CA 1.388 57.798 56.400 0.017 0.000 0.800 120 E CB -0.015 29.697 29.700 0.019 0.000 0.746 120 E HN 0.130 nan 8.360 nan 0.000 0.452 121 V N 1.979 121.908 119.914 0.024 0.000 2.295 121 V HA -0.247 3.953 4.120 0.133 0.000 0.246 121 V C 1.711 177.817 176.094 0.021 0.000 1.049 121 V CA 1.935 64.252 62.300 0.029 0.000 1.024 121 V CB -0.412 31.431 31.823 0.033 0.000 0.648 121 V HN 0.218 nan 8.190 nan 0.000 0.447 122 D N -0.482 119.928 120.400 0.017 0.000 2.178 122 D HA -0.169 4.551 4.640 0.133 0.000 0.201 122 D C 2.179 178.486 176.300 0.011 0.000 0.980 122 D CA 1.237 55.245 54.000 0.013 0.000 0.842 122 D CB -0.056 40.751 40.800 0.010 0.000 0.948 122 D HN 0.470 nan 8.370 nan 0.000 0.472 123 E N 0.371 120.578 120.200 0.011 0.000 2.072 123 E HA -0.085 4.345 4.350 0.133 0.000 0.191 123 E C 2.132 178.738 176.600 0.009 0.000 0.985 123 E CA 0.814 57.220 56.400 0.010 0.000 0.801 123 E CB -0.123 29.583 29.700 0.010 0.000 0.750 123 E HN 0.218 nan 8.360 nan 0.000 0.452 124 M N -0.326 119.281 119.600 0.012 0.000 2.117 124 M HA -0.143 4.416 4.480 0.133 0.000 0.262 124 M C 1.859 178.161 176.300 0.004 0.000 1.065 124 M CA 1.013 56.319 55.300 0.010 0.000 1.114 124 M CB -0.205 32.405 32.600 0.017 0.000 1.361 124 M HN 0.162 nan 8.290 nan 0.000 0.408 125 I N -0.108 120.466 120.570 0.006 0.000 2.179 125 I HA -0.265 3.984 4.170 0.133 0.000 0.242 125 I C 2.484 178.608 176.117 0.012 0.000 1.088 125 I CA 1.548 62.852 61.300 0.008 0.000 1.357 125 I CB -1.181 36.825 38.000 0.010 0.000 1.051 125 I HN 0.378 nan 8.210 nan 0.000 0.409 126 R N 0.863 121.369 120.500 0.009 0.000 2.091 126 R HA -0.192 4.228 4.340 0.133 0.000 0.238 126 R C 2.112 178.417 176.300 0.007 0.000 1.136 126 R CA 1.467 57.572 56.100 0.009 0.000 0.959 126 R CB 0.039 30.343 30.300 0.006 0.000 0.856 126 R HN 0.317 nan 8.270 nan 0.000 0.437 127 E N -0.114 120.089 120.200 0.004 0.000 2.110 127 E HA -0.155 4.275 4.350 0.133 0.000 0.193 127 E C 1.677 178.276 176.600 -0.002 0.000 0.988 127 E CA 1.385 57.785 56.400 -0.000 0.000 0.804 127 E CB -0.085 29.613 29.700 -0.003 0.000 0.745 127 E HN 0.481 nan 8.360 nan 0.000 0.458 128 A N 1.069 123.890 122.820 0.002 0.000 2.081 128 A HA -0.061 4.339 4.320 0.133 0.000 0.214 128 A C 1.035 178.632 177.584 0.022 0.000 1.158 128 A CA 0.189 52.228 52.037 0.004 0.000 0.724 128 A CB 0.044 19.048 19.000 0.006 0.000 0.826 128 A HN -0.007 nan 8.150 nan 0.000 0.463 129 D N 1.074 121.490 120.400 0.026 0.000 2.600 129 D HA 0.121 4.841 4.640 0.133 0.000 0.226 129 D C 1.113 177.430 176.300 0.028 0.000 1.119 129 D CA -0.248 53.774 54.000 0.037 0.000 1.051 129 D CB -0.329 40.490 40.800 0.032 0.000 1.106 129 D HN 0.179 nan 8.370 nan 0.000 0.491 130 I N 1.899 122.485 120.570 0.027 0.000 2.151 130 I HA -0.261 3.988 4.170 0.133 0.000 0.243 130 I C 1.756 177.886 176.117 0.022 0.000 1.080 130 I CA 1.310 62.621 61.300 0.019 0.000 1.339 130 I CB -1.039 36.970 38.000 0.015 0.000 1.039 130 I HN 0.452 nan 8.210 nan 0.000 0.409 131 D N 0.283 120.703 120.400 0.033 0.000 2.349 131 D HA 0.059 4.779 4.640 0.133 0.000 0.224 131 D C 1.590 177.903 176.300 0.022 0.000 1.029 131 D CA 0.782 54.800 54.000 0.030 0.000 0.879 131 D CB -0.494 40.332 40.800 0.043 0.000 0.906 131 D HN 0.423 nan 8.370 nan 0.000 0.528 132 G N 1.811 110.623 108.800 0.020 0.000 2.187 132 G HA2 -0.346 3.694 3.960 0.133 0.000 0.261 132 G HA3 -0.346 3.694 3.960 0.133 0.000 0.261 132 G C 0.586 175.488 174.900 0.004 0.000 1.000 132 G CA 0.666 45.773 45.100 0.011 0.000 0.718 132 G HN 0.578 nan 8.290 nan 0.000 0.519 133 D N -0.577 119.825 120.400 0.003 0.000 2.349 133 D HA 0.333 5.053 4.640 0.133 0.000 0.224 133 D C 1.838 178.118 176.300 -0.033 0.000 1.029 133 D CA 0.748 54.734 54.000 -0.023 0.000 0.879 133 D CB -0.581 40.193 40.800 -0.044 0.000 0.906 133 D HN 1.558 nan 8.370 nan 0.000 0.528 134 G N 0.073 108.866 108.800 -0.011 0.000 2.195 134 G HA2 -0.250 3.790 3.960 0.133 0.000 0.246 134 G HA3 -0.250 3.790 3.960 0.133 0.000 0.246 134 G C 0.028 174.928 174.900 0.000 0.000 0.984 134 G CA 0.310 45.405 45.100 -0.010 0.000 0.633 134 G HN 0.715 nan 8.290 nan 0.000 0.525 135 Q N -0.851 118.959 119.800 0.016 0.000 2.495 135 Q HA 0.752 5.172 4.340 0.133 0.000 0.287 135 Q C -1.122 174.965 176.000 0.146 0.000 1.078 135 Q CA -1.173 54.670 55.803 0.067 0.000 0.793 135 Q CB 2.588 31.356 28.738 0.050 0.000 1.459 135 Q HN 0.359 nan 8.270 nan 0.000 0.422 136 V N 3.174 123.196 119.914 0.180 0.000 2.333 136 V HA 0.204 4.404 4.120 0.133 0.000 0.274 136 V C -0.298 175.997 176.094 0.335 0.000 1.028 136 V CA -0.706 61.724 62.300 0.216 0.000 0.851 136 V CB 0.263 32.187 31.823 0.168 0.000 1.000 136 V HN 0.843 nan 8.190 nan 0.000 0.456 137 N N 3.594 122.481 118.700 0.312 0.000 2.364 137 N HA 0.080 4.899 4.740 0.133 0.000 0.264 137 N C 0.886 176.472 175.510 0.128 0.000 1.263 137 N CA -0.500 52.676 53.050 0.209 0.000 0.959 137 N CB 0.421 38.983 38.487 0.126 0.000 1.204 137 N HN 0.420 nan 8.380 nan 0.000 0.550 138 Y N -0.750 119.378 120.300 -0.286 0.000 2.181 138 Y HA -0.155 4.475 4.550 0.133 0.000 0.288 138 Y C 2.296 178.101 175.900 -0.158 0.000 1.146 138 Y CA 2.170 59.934 58.100 -0.561 0.000 1.164 138 Y CB -0.209 37.778 38.460 -0.788 0.000 0.982 138 Y HN 0.809 nan 8.280 nan 0.000 0.515 139 E N 0.027 120.131 120.200 -0.160 0.000 2.085 139 E HA -0.266 4.164 4.350 0.133 0.000 0.194 139 E C 1.935 178.450 176.600 -0.142 0.000 0.994 139 E CA 1.776 58.083 56.400 -0.156 0.000 0.801 139 E CB -0.129 29.550 29.700 -0.035 0.000 0.743 139 E HN 0.672 nan 8.360 nan 0.000 0.453 140 E N -0.393 119.781 120.200 -0.044 0.000 2.106 140 E HA -0.171 4.259 4.350 0.133 0.000 0.192 140 E C 1.819 178.417 176.600 -0.003 0.000 0.984 140 E CA 0.959 57.359 56.400 -0.001 0.000 0.806 140 E CB -0.204 29.537 29.700 0.068 0.000 0.750 140 E HN 0.316 nan 8.360 nan 0.000 0.458 141 F N 0.882 120.742 119.950 -0.151 0.000 2.146 141 F HA -0.213 4.393 4.527 0.133 0.000 0.298 141 F C 2.095 177.773 175.800 -0.204 0.000 1.096 141 F CA 0.888 58.818 58.000 -0.116 0.000 1.275 141 F CB 0.034 39.053 39.000 0.032 0.000 1.008 141 F HN -0.190 nan 8.300 nan 0.000 0.480 142 V N 0.536 120.232 119.914 -0.362 0.000 2.332 142 V HA -0.377 3.823 4.120 0.133 0.000 0.248 142 V C 2.352 178.285 176.094 -0.268 0.000 1.055 142 V CA 2.395 64.470 62.300 -0.375 0.000 1.038 142 V CB -0.916 30.673 31.823 -0.390 0.000 0.651 142 V HN 0.482 nan 8.190 nan 0.000 0.450 143 Q N 0.121 119.798 119.800 -0.205 0.000 2.079 143 Q HA -0.243 4.177 4.340 0.133 0.000 0.200 143 Q C 2.267 178.172 176.000 -0.157 0.000 0.974 143 Q CA 2.331 58.048 55.803 -0.143 0.000 0.840 143 Q CB -0.192 28.490 28.738 -0.095 0.000 0.898 143 Q HN 0.814 nan 8.270 nan 0.000 0.430 144 M N -1.745 117.736 119.600 -0.197 0.000 2.476 144 M HA -0.016 4.544 4.480 0.133 0.000 0.262 144 M C 1.219 177.368 176.300 -0.252 0.000 1.079 144 M CA 1.107 56.292 55.300 -0.192 0.000 1.104 144 M CB 0.125 32.626 32.600 -0.165 0.000 1.409 144 M HN 0.131 nan 8.290 nan 0.000 0.467 145 M N 0.821 120.198 119.600 -0.371 0.000 2.510 145 M HA 0.118 4.678 4.480 0.133 0.000 0.256 145 M C 1.670 177.872 176.300 -0.164 0.000 1.132 145 M CA 1.362 56.470 55.300 -0.321 0.000 1.105 145 M CB -0.324 31.981 32.600 -0.491 0.000 1.375 145 M HN 0.619 nan 8.290 nan 0.000 0.477 146 T N -3.112 111.356 114.554 -0.144 0.000 2.959 146 T HA 0.435 4.865 4.350 0.133 0.000 0.254 146 T C 0.845 175.507 174.700 -0.065 0.000 1.003 146 T CA 0.091 62.141 62.100 -0.084 0.000 0.950 146 T CB 0.096 68.919 68.868 -0.075 0.000 1.090 146 T HN 0.158 nan 8.240 nan 0.000 0.503 147 A N 2.300 125.075 122.820 -0.074 0.000 2.546 147 A HA 0.403 4.803 4.320 0.133 0.000 0.243 147 A C 0.431 177.991 177.584 -0.040 0.000 1.063 147 A CA -0.143 51.862 52.037 -0.053 0.000 0.757 147 A CB 0.058 19.024 19.000 -0.055 0.000 0.991 147 A HN 0.576 nan 8.150 nan 0.000 0.503 148 K N 0.000 120.382 120.400 -0.029 0.000 2.780 148 K HA 0.000 4.400 4.320 0.133 0.000 0.191 148 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 148 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543