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 2zkx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 T N 0.155 114.750 114.554 0.069 0.000 2.848 2 T HA 0.670 4.979 4.350 -0.069 0.000 0.285 2 T C -0.893 173.862 174.700 0.090 0.000 0.995 2 T CA -0.319 61.819 62.100 0.064 0.000 0.970 2 T CB 0.541 69.437 68.868 0.047 0.000 0.976 2 T HN 0.638 nan 8.240 nan 0.000 0.441 3 K N 2.153 122.603 120.400 0.083 0.000 2.318 3 K HA 0.878 5.157 4.320 -0.069 0.000 0.249 3 K C -0.968 175.676 176.600 0.072 0.000 0.942 3 K CA -0.951 55.401 56.287 0.107 0.000 0.808 3 K CB 2.265 34.835 32.500 0.117 0.000 1.189 3 K HN 0.692 nan 8.250 nan 0.000 0.428 4 A N 1.036 123.915 122.820 0.099 0.000 2.566 4 A HA 0.845 5.124 4.320 -0.069 0.000 0.292 4 A C -1.649 176.023 177.584 0.147 0.000 1.112 4 A CA -0.748 51.327 52.037 0.062 0.000 0.707 4 A CB 1.995 20.957 19.000 -0.064 0.000 1.302 4 A HN 0.436 nan 8.150 nan 0.000 0.409 5 V N -0.775 119.205 119.914 0.110 0.000 3.178 5 V HA 0.703 4.782 4.120 -0.069 0.000 0.302 5 V C -1.588 174.574 176.094 0.113 0.000 1.262 5 V CA -0.281 62.084 62.300 0.109 0.000 1.030 5 V CB 1.793 33.620 31.823 0.007 0.000 1.074 5 V HN 1.818 nan 8.190 nan 0.000 0.438 6 C N 5.223 124.596 119.300 0.122 0.000 2.516 6 C HA 0.762 5.181 4.460 -0.069 0.000 0.338 6 C C -0.890 174.125 174.990 0.041 0.000 1.132 6 C CA -0.324 58.752 59.018 0.097 0.000 1.310 6 C CB 0.661 28.524 27.740 0.204 0.000 1.898 6 C HN 0.867 nan 8.230 nan 0.000 0.452 7 V N 7.089 127.012 119.914 0.016 0.000 2.364 7 V HA 0.376 4.455 4.120 -0.069 0.000 0.272 7 V C -0.130 175.966 176.094 0.004 0.000 1.036 7 V CA -0.422 61.880 62.300 0.002 0.000 0.880 7 V CB 1.017 32.837 31.823 -0.005 0.000 0.991 7 V HN 0.671 nan 8.190 nan 0.000 0.460 8 L N 6.533 127.759 121.223 0.006 0.000 2.281 8 L HA 0.483 4.782 4.340 -0.069 0.000 0.285 8 L C 0.214 177.076 176.870 -0.013 0.000 1.074 8 L CA 0.395 55.237 54.840 0.003 0.000 0.817 8 L CB 0.676 42.748 42.059 0.022 0.000 1.168 8 L HN 0.604 nan 8.230 nan 0.000 0.434 9 K N 1.831 122.219 120.400 -0.020 0.000 2.426 9 K HA 0.859 5.138 4.320 -0.069 0.000 0.251 9 K C -0.331 176.250 176.600 -0.032 0.000 0.941 9 K CA -0.801 55.471 56.287 -0.024 0.000 0.808 9 K CB 2.468 34.956 32.500 -0.020 0.000 1.265 9 K HN 0.710 nan 8.250 nan 0.000 0.432 10 G N -0.145 108.636 108.800 -0.031 0.000 2.866 10 G HA2 0.080 3.999 3.960 -0.069 0.000 0.289 10 G HA3 0.080 3.999 3.960 -0.069 0.000 0.289 10 G C -0.315 174.570 174.900 -0.027 0.000 1.396 10 G CA -0.367 44.712 45.100 -0.034 0.000 0.848 10 G HN 0.580 nan 8.290 nan 0.000 0.515 11 D N -0.886 119.500 120.400 -0.025 0.000 2.218 11 D HA 0.058 4.657 4.640 -0.069 0.000 0.204 11 D C 1.408 177.698 176.300 -0.016 0.000 0.976 11 D CA 1.637 55.626 54.000 -0.018 0.000 0.853 11 D CB -0.054 40.738 40.800 -0.015 0.000 0.939 11 D HN 0.478 nan 8.370 nan 0.000 0.481 12 G N -0.124 108.665 108.800 -0.019 0.000 3.175 12 G HA2 0.280 4.199 3.960 -0.069 0.000 0.153 12 G HA3 0.280 4.199 3.960 -0.069 0.000 0.153 12 G C -1.647 173.241 174.900 -0.021 0.000 1.216 12 G CA -0.077 45.013 45.100 -0.017 0.000 0.943 12 G HN -0.008 nan 8.290 nan 0.000 0.611 13 P HA 0.033 nan 4.420 nan 0.000 0.223 13 P C 0.547 177.826 177.300 -0.034 0.000 1.151 13 P CA 0.381 63.466 63.100 -0.024 0.000 0.787 13 P CB 0.098 31.786 31.700 -0.021 0.000 0.788 14 V N 3.269 123.156 119.914 -0.045 0.000 2.529 14 V HA 0.137 4.216 4.120 -0.069 0.000 0.292 14 V C 0.519 176.585 176.094 -0.046 0.000 1.028 14 V CA 0.566 62.830 62.300 -0.060 0.000 1.074 14 V CB 0.237 32.010 31.823 -0.084 0.000 0.958 14 V HN 0.354 nan 8.190 nan 0.000 0.481 15 Q N 4.546 124.320 119.800 -0.043 0.000 2.527 15 Q HA 0.695 4.994 4.340 -0.069 0.000 0.280 15 Q C -0.816 175.166 176.000 -0.030 0.000 0.977 15 Q CA -0.167 55.617 55.803 -0.031 0.000 0.837 15 Q CB 2.192 30.915 28.738 -0.025 0.000 1.454 15 Q HN 0.871 nan 8.270 nan 0.000 0.387 16 G N 1.052 109.839 108.800 -0.022 0.000 2.430 16 G HA2 0.572 4.491 3.960 -0.069 0.000 0.300 16 G HA3 0.572 4.491 3.960 -0.069 0.000 0.300 16 G C -1.728 173.160 174.900 -0.020 0.000 1.330 16 G CA -0.629 44.457 45.100 -0.024 0.000 0.813 16 G HN 0.540 nan 8.290 nan 0.000 0.487 17 I N 0.473 121.021 120.570 -0.036 0.000 2.533 17 I HA 0.481 4.610 4.170 -0.069 0.000 0.290 17 I C -1.057 174.993 176.117 -0.112 0.000 1.056 17 I CA -0.851 60.415 61.300 -0.055 0.000 1.057 17 I CB 2.194 40.158 38.000 -0.058 0.000 1.240 17 I HN 0.171 nan 8.210 nan 0.000 0.423 18 I N 5.237 125.726 120.570 -0.136 0.000 2.498 18 I HA 0.400 4.529 4.170 -0.069 0.000 0.290 18 I C -0.584 175.248 176.117 -0.474 0.000 1.032 18 I CA -0.729 60.389 61.300 -0.304 0.000 1.073 18 I CB 1.877 39.755 38.000 -0.204 0.000 1.251 18 I HN 0.524 nan 8.210 nan 0.000 0.426 19 N N 5.377 123.540 118.700 -0.894 0.000 2.405 19 N HA 0.603 5.301 4.740 -0.069 0.000 0.299 19 N C -1.235 173.632 175.510 -1.073 0.000 1.075 19 N CA -0.280 52.153 53.050 -1.027 0.000 0.884 19 N CB 2.263 39.663 38.487 -1.811 0.000 1.194 19 N HN 0.218 nan 8.380 nan 0.000 0.491 20 F N 0.190 119.903 119.950 -0.396 0.000 2.546 20 F HA 0.408 4.923 4.527 -0.020 0.000 0.320 20 F C 0.430 176.242 175.800 0.019 0.000 1.076 20 F CA -0.767 57.160 58.000 -0.122 0.000 0.928 20 F CB 2.011 40.976 39.000 -0.058 0.000 1.189 20 F HN 0.354 nan 8.300 nan 0.000 0.465 21 E N 2.003 122.414 120.200 0.353 0.000 2.307 21 E HA 0.242 4.551 4.350 -0.069 0.000 0.280 21 E C -1.846 174.899 176.600 0.242 0.000 0.900 21 E CA -0.642 55.955 56.400 0.328 0.000 0.790 21 E CB 1.688 31.685 29.700 0.496 0.000 1.261 21 E HN 0.717 nan 8.360 nan 0.000 0.405 22 Q N 4.373 124.277 119.800 0.174 0.000 2.363 22 Q HA 0.289 4.588 4.340 -0.069 0.000 0.265 22 Q C -0.030 176.029 176.000 0.098 0.000 1.032 22 Q CA -0.352 55.528 55.803 0.129 0.000 0.746 22 Q CB 1.098 29.900 28.738 0.106 0.000 1.237 22 Q HN 0.547 nan 8.270 nan 0.000 0.475 23 K N 1.557 122.009 120.400 0.086 0.000 2.103 23 K HA -0.057 4.222 4.320 -0.069 0.000 0.204 23 K C 0.344 176.973 176.600 0.049 0.000 1.052 23 K CA 0.841 57.165 56.287 0.063 0.000 0.945 23 K CB 0.359 32.889 32.500 0.051 0.000 0.722 23 K HN 0.337 nan 8.250 nan 0.000 0.443 24 E N 0.189 120.418 120.200 0.047 0.000 2.312 24 E HA 0.147 4.456 4.350 -0.069 0.000 0.267 24 E C -1.300 175.321 176.600 0.035 0.000 0.894 24 E CA -0.699 55.722 56.400 0.036 0.000 0.773 24 E CB 1.843 31.561 29.700 0.030 0.000 1.241 24 E HN -0.071 nan 8.360 nan 0.000 0.432 25 S N 3.326 119.041 115.700 0.026 0.000 2.673 25 S HA -0.074 4.355 4.470 -0.069 0.000 0.308 25 S C -0.169 174.443 174.600 0.019 0.000 1.246 25 S CA 1.174 59.386 58.200 0.020 0.000 1.077 25 S CB -0.907 62.300 63.200 0.012 0.000 0.814 25 S HN 0.697 nan 8.310 nan 0.000 0.503 26 N N 2.587 121.299 118.700 0.020 0.000 2.714 26 N HA -0.175 4.524 4.740 -0.069 0.000 0.252 26 N C 0.262 175.790 175.510 0.030 0.000 1.014 26 N CA 0.245 53.305 53.050 0.017 0.000 0.735 26 N CB -1.169 37.312 38.487 -0.009 0.000 0.924 26 N HN 0.725 nan 8.380 nan 0.000 0.540 27 G N 0.056 108.883 108.800 0.044 0.000 2.795 27 G HA2 0.649 4.568 3.960 -0.069 0.000 0.267 27 G HA3 0.649 4.568 3.960 -0.069 0.000 0.267 27 G C -2.688 172.253 174.900 0.068 0.000 1.362 27 G CA -0.792 44.338 45.100 0.049 0.000 1.048 27 G HN -0.081 nan 8.290 nan 0.000 0.547 28 P HA 0.359 nan 4.420 nan 0.000 0.274 28 P C -0.714 176.656 177.300 0.115 0.000 1.231 28 P CA -0.390 62.764 63.100 0.090 0.000 0.790 28 P CB 1.432 33.178 31.700 0.076 0.000 0.951 29 V N 3.000 123.000 119.914 0.144 0.000 2.334 29 V HA 0.222 4.300 4.120 -0.069 0.000 0.281 29 V C 0.442 176.660 176.094 0.208 0.000 1.016 29 V CA -0.644 61.771 62.300 0.192 0.000 0.832 29 V CB 0.737 32.701 31.823 0.235 0.000 0.999 29 V HN 0.417 nan 8.190 nan 0.000 0.439 30 K N 3.396 123.933 120.400 0.228 0.000 2.379 30 K HA 0.452 4.731 4.320 -0.069 0.000 0.284 30 K C -0.792 175.991 176.600 0.305 0.000 1.044 30 K CA -0.168 56.274 56.287 0.259 0.000 0.974 30 K CB 1.416 34.078 32.500 0.270 0.000 0.962 30 K HN 0.471 nan 8.250 nan 0.000 0.474 31 V N 4.871 124.914 119.914 0.214 0.000 2.376 31 V HA 0.406 4.485 4.120 -0.069 0.000 0.287 31 V C -0.759 175.407 176.094 0.120 0.000 1.015 31 V CA -0.850 61.440 62.300 -0.017 0.000 0.834 31 V CB 0.240 32.016 31.823 -0.079 0.000 1.001 31 V HN 0.884 nan 8.190 nan 0.000 0.428 32 W N 3.671 124.869 121.300 -0.170 0.000 3.040 32 W HA 0.987 5.611 4.660 -0.061 0.000 0.344 32 W C 0.081 176.527 176.519 -0.121 0.000 1.201 32 W CA -0.301 56.977 57.345 -0.113 0.000 1.119 32 W CB 1.476 30.894 29.460 -0.070 0.000 1.478 32 W HN 1.016 nan 8.180 nan 0.000 0.586 33 G N 0.588 109.413 108.800 0.042 0.000 2.325 33 G HA2 0.473 4.392 3.960 -0.069 0.000 0.285 33 G HA3 0.473 4.392 3.960 -0.069 0.000 0.285 33 G C -1.105 173.776 174.900 -0.031 0.000 1.303 33 G CA -0.320 44.730 45.100 -0.084 0.000 0.970 33 G HN 1.726 nan 8.290 nan 0.000 0.490 34 S N -1.312 114.358 115.700 -0.051 0.000 2.588 34 S HA 0.863 5.291 4.470 -0.069 0.000 0.275 34 S C -0.908 173.656 174.600 -0.060 0.000 1.130 34 S CA -0.753 57.418 58.200 -0.048 0.000 0.855 34 S CB 2.011 65.201 63.200 -0.017 0.000 1.116 34 S HN 1.202 nan 8.310 nan 0.000 0.472 35 I N 1.267 121.795 120.570 -0.071 0.000 2.533 35 I HA 0.514 4.643 4.170 -0.069 0.000 0.290 35 I C -0.537 175.542 176.117 -0.064 0.000 1.056 35 I CA -0.745 60.513 61.300 -0.070 0.000 1.057 35 I CB 2.377 40.318 38.000 -0.098 0.000 1.240 35 I HN 0.622 nan 8.210 nan 0.000 0.423 36 K N 2.568 122.935 120.400 -0.054 0.000 2.352 36 K HA 0.726 5.005 4.320 -0.069 0.000 0.240 36 K C 0.544 177.111 176.600 -0.054 0.000 1.017 36 K CA -0.616 55.644 56.287 -0.046 0.000 0.851 36 K CB 1.890 34.372 32.500 -0.030 0.000 1.261 36 K HN 0.875 nan 8.250 nan 0.000 0.451 37 G N 0.506 109.279 108.800 -0.044 0.000 2.143 37 G HA2 -0.236 3.683 3.960 -0.069 0.000 0.249 37 G HA3 -0.236 3.683 3.960 -0.069 0.000 0.249 37 G C -0.186 174.676 174.900 -0.063 0.000 0.981 37 G CA -0.044 45.029 45.100 -0.044 0.000 0.665 37 G HN 0.295 nan 8.290 nan 0.000 0.528 38 L N 1.238 122.410 121.223 -0.084 0.000 2.375 38 L HA 0.637 4.935 4.340 -0.069 0.000 0.268 38 L C 1.420 178.295 176.870 0.008 0.000 1.058 38 L CA -0.385 54.377 54.840 -0.131 0.000 0.803 38 L CB 1.312 43.194 42.059 -0.295 0.000 1.212 38 L HN 0.323 nan 8.230 nan 0.000 0.451 39 T N -1.950 112.661 114.554 0.095 0.000 2.913 39 T HA 0.158 4.467 4.350 -0.069 0.000 0.297 39 T C -0.027 174.793 174.700 0.199 0.000 1.029 39 T CA -0.805 61.377 62.100 0.137 0.000 1.104 39 T CB 1.110 70.063 68.868 0.141 0.000 0.964 39 T HN 0.632 nan 8.240 nan 0.000 0.532 40 E N 0.754 121.014 120.200 0.099 0.000 2.502 40 E HA 0.388 4.697 4.350 -0.069 0.000 0.261 40 E C 0.739 177.356 176.600 0.028 0.000 0.974 40 E CA 0.880 57.319 56.400 0.065 0.000 0.936 40 E CB -0.513 29.205 29.700 0.030 0.000 0.926 40 E HN 1.136 nan 8.360 nan 0.000 0.459 41 G N 2.085 110.876 108.800 -0.015 0.000 2.298 41 G HA2 -0.027 3.892 3.960 -0.069 0.000 0.309 41 G HA3 -0.027 3.892 3.960 -0.069 0.000 0.309 41 G C -1.668 173.093 174.900 -0.231 0.000 1.279 41 G CA -0.636 44.391 45.100 -0.121 0.000 1.042 41 G HN 0.472 nan 8.290 nan 0.000 0.480 42 L N 1.482 122.516 121.223 -0.315 0.000 2.325 42 L HA 0.714 5.013 4.340 -0.069 0.000 0.279 42 L C 0.043 176.594 176.870 -0.532 0.000 1.054 42 L CA -0.567 54.103 54.840 -0.284 0.000 0.804 42 L CB 1.572 43.556 42.059 -0.124 0.000 1.200 42 L HN 0.622 nan 8.230 nan 0.000 0.436 43 H N 1.284 120.366 119.070 0.019 0.000 2.689 43 H HA 0.382 4.897 4.556 -0.069 0.000 0.346 43 H C 0.050 175.427 175.328 0.081 0.000 1.037 43 H CA -0.816 55.267 56.048 0.059 0.000 1.234 43 H CB 1.786 31.574 29.762 0.044 0.000 1.572 43 H HN 0.745 nan 8.280 nan 0.000 0.524 44 G N 1.449 110.378 108.800 0.215 0.000 2.474 44 G HA2 0.143 4.062 3.960 -0.069 0.000 0.233 44 G HA3 0.143 4.062 3.960 -0.069 0.000 0.233 44 G C -0.934 174.011 174.900 0.076 0.000 1.278 44 G CA 0.208 45.358 45.100 0.084 0.000 0.861 44 G HN 0.399 nan 8.290 nan 0.000 0.567 45 F N 2.333 121.983 119.950 -0.500 0.000 2.831 45 F HA 0.486 4.975 4.527 -0.063 0.000 0.346 45 F C -0.478 175.071 175.800 -0.419 0.000 1.224 45 F CA -0.938 56.879 58.000 -0.305 0.000 1.048 45 F CB 1.013 39.961 39.000 -0.086 0.000 1.339 45 F HN 0.690 nan 8.300 nan 0.000 0.514 46 H N 2.304 121.346 119.070 -0.047 0.000 2.960 46 H HA 0.791 5.305 4.556 -0.071 0.000 0.338 46 H C -1.433 173.811 175.328 -0.139 0.000 1.261 46 H CA -1.419 54.519 56.048 -0.184 0.000 1.136 46 H CB 1.634 31.121 29.762 -0.458 0.000 1.875 46 H HN 0.173 nan 8.280 nan 0.000 0.550 47 V N 1.848 121.783 119.914 0.035 0.000 2.417 47 V HA 0.215 4.293 4.120 -0.069 0.000 0.291 47 V C -0.098 176.044 176.094 0.079 0.000 1.024 47 V CA -0.625 61.706 62.300 0.052 0.000 0.861 47 V CB 0.748 32.581 31.823 0.016 0.000 0.985 47 V HN 0.690 nan 8.190 nan 0.000 0.436 48 H N 2.327 121.382 119.070 -0.026 0.000 2.517 48 H HA 0.258 4.771 4.556 -0.073 0.000 0.346 48 H C 0.814 176.059 175.328 -0.138 0.000 1.222 48 H CA -0.426 55.609 56.048 -0.021 0.000 1.314 48 H CB 2.232 32.001 29.762 0.011 0.000 1.609 48 H HN 0.757 nan 8.280 nan 0.000 0.571 49 E N 1.192 121.286 120.200 -0.178 0.000 2.153 49 E HA -0.094 4.215 4.350 -0.069 0.000 0.194 49 E C -0.513 175.777 176.600 -0.517 0.000 0.988 49 E CA 0.970 57.099 56.400 -0.452 0.000 0.811 49 E CB 0.278 29.494 29.700 -0.807 0.000 0.746 49 E HN 0.232 nan 8.360 nan 0.000 0.466 50 F N -1.006 118.960 119.950 0.026 0.000 2.492 50 F HA 0.470 4.951 4.527 -0.077 0.000 0.327 50 F C 0.935 176.711 175.800 -0.041 0.000 1.079 50 F CA -1.068 56.921 58.000 -0.018 0.000 0.967 50 F CB 1.698 40.700 39.000 0.002 0.000 1.169 50 F HN -0.183 nan 8.300 nan 0.000 0.472 51 G N 0.745 109.629 108.800 0.141 0.000 3.882 51 G HA2 0.130 4.049 3.960 -0.069 0.000 0.283 51 G HA3 0.130 4.049 3.960 -0.069 0.000 0.283 51 G C -0.888 174.042 174.900 0.049 0.000 1.283 51 G CA -0.130 44.995 45.100 0.042 0.000 1.402 51 G HN 0.485 nan 8.290 nan 0.000 0.618 52 D N 0.060 120.515 120.400 0.092 0.000 2.344 52 D HA 0.202 4.801 4.640 -0.069 0.000 0.239 52 D C 0.292 176.609 176.300 0.028 0.000 1.064 52 D CA -0.526 53.498 54.000 0.040 0.000 0.829 52 D CB 0.829 41.637 40.800 0.013 0.000 1.129 52 D HN 0.199 nan 8.370 nan 0.000 0.506 53 N N 1.622 120.324 118.700 0.002 0.000 2.291 53 N HA -0.012 4.687 4.740 -0.069 0.000 0.244 53 N C 1.132 176.636 175.510 -0.010 0.000 1.216 53 N CA 0.012 53.059 53.050 -0.005 0.000 0.879 53 N CB 0.819 39.298 38.487 -0.013 0.000 1.167 53 N HN 0.421 nan 8.380 nan 0.000 0.515 54 T N -1.985 112.561 114.554 -0.013 0.000 2.849 54 T HA -0.108 4.201 4.350 -0.069 0.000 0.270 54 T C 1.290 175.982 174.700 -0.012 0.000 1.066 54 T CA 0.892 62.983 62.100 -0.016 0.000 1.130 54 T CB -0.030 68.824 68.868 -0.023 0.000 0.864 54 T HN 0.122 nan 8.240 nan 0.000 0.481 55 A N 0.602 123.417 122.820 -0.008 0.000 2.855 55 A HA 0.735 5.014 4.320 -0.069 0.000 0.301 55 A C 1.209 178.789 177.584 -0.006 0.000 1.076 55 A CA -0.028 52.006 52.037 -0.005 0.000 1.004 55 A CB -0.782 18.219 19.000 0.001 0.000 1.152 55 A HN 1.095 nan 8.150 nan 0.000 0.531 56 G N -0.648 108.145 108.800 -0.012 0.000 2.575 56 G HA2 -0.341 3.577 3.960 -0.069 0.000 0.267 56 G HA3 -0.341 3.577 3.960 -0.069 0.000 0.267 56 G C 1.011 175.895 174.900 -0.027 0.000 1.264 56 G CA 0.072 45.160 45.100 -0.020 0.000 0.935 56 G HN 0.909 nan 8.290 nan 0.000 0.568 57 c N 0.461 119.032 118.600 -0.047 0.000 2.472 57 c HA 0.134 4.663 4.570 -0.069 0.000 0.278 57 c C 3.061 177.115 174.090 -0.061 0.000 1.447 57 c CA 1.621 57.902 56.329 -0.080 0.000 1.773 57 c CB -1.711 40.719 42.510 -0.134 0.000 1.793 57 c HN 0.833 nan 8.230 nan 0.000 0.544 58 T N 1.696 116.237 114.554 -0.021 0.000 2.746 58 T HA -0.148 4.160 4.350 -0.069 0.000 0.267 58 T C 1.874 176.603 174.700 0.047 0.000 1.039 58 T CA 1.964 64.072 62.100 0.013 0.000 1.142 58 T CB -0.422 68.457 68.868 0.018 0.000 0.866 58 T HN 0.756 nan 8.240 nan 0.000 0.444 59 S N 1.515 117.241 115.700 0.044 0.000 2.603 59 S HA 0.283 4.712 4.470 -0.069 0.000 0.229 59 S C 2.031 176.730 174.600 0.164 0.000 0.972 59 S CA 0.374 58.620 58.200 0.077 0.000 0.935 59 S CB -0.437 62.782 63.200 0.031 0.000 0.769 59 S HN 0.499 nan 8.310 nan 0.000 0.536 60 A N 1.299 124.196 122.820 0.128 0.000 2.168 60 A HA 0.507 4.785 4.320 -0.069 0.000 0.215 60 A C 1.540 179.283 177.584 0.266 0.000 1.152 60 A CA 0.601 52.735 52.037 0.161 0.000 0.716 60 A CB -1.192 17.792 19.000 -0.028 0.000 0.794 60 A HN 1.490 nan 8.150 nan 0.000 0.465 61 G N -0.959 108.024 108.800 0.305 0.000 2.681 61 G HA2 -0.127 3.792 3.960 -0.069 0.000 0.220 61 G HA3 -0.127 3.792 3.960 -0.069 0.000 0.220 61 G C -2.570 172.473 174.900 0.238 0.000 1.353 61 G CA -0.300 44.950 45.100 0.249 0.000 0.872 61 G HN 0.448 nan 8.290 nan 0.000 0.557 62 P HA 0.246 nan 4.420 nan 0.000 0.289 62 P C -0.079 177.131 177.300 -0.149 0.000 1.299 62 P CA -0.377 62.709 63.100 -0.023 0.000 0.766 62 P CB 0.351 31.970 31.700 -0.134 0.000 1.226 63 H N -1.191 117.568 119.070 -0.518 0.000 2.815 63 H HA 0.039 4.555 4.556 -0.067 0.000 0.350 63 H C 0.033 175.138 175.328 -0.370 0.000 1.080 63 H CA -0.630 55.058 56.048 -0.600 0.000 1.433 63 H CB 0.020 29.491 29.762 -0.484 0.000 1.432 63 H HN 0.275 nan 8.280 nan 0.000 0.592 64 F N 3.575 123.374 119.950 -0.252 0.000 2.546 64 F HA -0.045 4.458 4.527 -0.040 0.000 0.388 64 F C 0.081 175.750 175.800 -0.217 0.000 1.051 64 F CA -0.410 57.455 58.000 -0.224 0.000 1.130 64 F CB -0.391 38.514 39.000 -0.160 0.000 1.044 64 F HN 0.457 nan 8.300 nan 0.000 0.553 65 N N 8.147 126.541 118.700 -0.511 0.000 2.750 65 N HA 0.341 5.039 4.740 -0.069 0.000 0.253 65 N C -1.940 173.296 175.510 -0.457 0.000 1.408 65 N CA -1.539 51.194 53.050 -0.529 0.000 0.780 65 N CB 0.789 39.001 38.487 -0.459 0.000 1.191 65 N HN 0.265 nan 8.380 nan 0.000 0.511 66 P HA -0.054 nan 4.420 nan 0.000 0.220 66 P C -0.139 177.048 177.300 -0.190 0.000 1.148 66 P CA 0.834 63.730 63.100 -0.340 0.000 0.803 66 P CB 0.521 32.006 31.700 -0.358 0.000 0.782 67 L N 0.450 121.544 121.223 -0.215 0.000 2.589 67 L HA 0.241 4.540 4.340 -0.069 0.000 0.244 67 L C 0.129 176.949 176.870 -0.084 0.000 1.159 67 L CA -0.639 54.135 54.840 -0.109 0.000 1.074 67 L CB 0.050 42.053 42.059 -0.093 0.000 1.391 67 L HN -0.247 nan 8.230 nan 0.000 0.423 68 S N 2.318 117.977 115.700 -0.069 0.000 3.502 68 S HA -0.126 4.303 4.470 -0.069 0.000 0.324 68 S C 0.463 175.057 174.600 -0.010 0.000 0.612 68 S CA 0.570 58.746 58.200 -0.039 0.000 1.910 68 S CB -0.978 62.206 63.200 -0.028 0.000 1.166 68 S HN 0.447 nan 8.310 nan 0.000 0.543 69 R N 1.517 122.034 120.500 0.028 0.000 2.939 69 R HA 0.506 4.805 4.340 -0.069 0.000 0.254 69 R C 0.065 176.404 176.300 0.065 0.000 1.123 69 R CA -0.997 55.117 56.100 0.023 0.000 1.020 69 R CB 1.017 31.309 30.300 -0.014 0.000 1.206 69 R HN 0.339 nan 8.270 nan 0.000 0.491 70 K N 0.421 120.782 120.400 -0.065 0.000 2.090 70 K HA 0.176 4.455 4.320 -0.069 0.000 0.250 70 K C 0.005 176.275 176.600 -0.551 0.000 1.004 70 K CA -0.555 55.643 56.287 -0.148 0.000 0.919 70 K CB 0.439 32.875 32.500 -0.106 0.000 1.045 70 K HN 0.445 nan 8.250 nan 0.000 0.471 71 H N -0.962 117.659 119.070 -0.749 0.000 2.679 71 H HA 0.358 4.871 4.556 -0.070 0.000 0.369 71 H C 0.315 175.416 175.328 -0.378 0.000 1.178 71 H CA 1.378 56.899 56.048 -0.878 0.000 1.419 71 H CB 0.762 30.280 29.762 -0.407 0.000 1.458 71 H HN 0.660 nan 8.280 nan 0.000 0.605 72 G N 0.347 108.483 108.800 -1.107 0.000 2.586 72 G HA2 0.427 4.346 3.960 -0.069 0.000 0.105 72 G HA3 0.427 4.346 3.960 -0.069 0.000 0.105 72 G C 0.186 174.794 174.900 -0.487 0.000 1.129 72 G CA -0.132 44.618 45.100 -0.584 0.000 1.127 72 G HN 1.224 nan 8.290 nan 0.000 0.532 73 G N -0.723 107.939 108.800 -0.231 0.000 4.197 73 G HA2 0.222 4.141 3.960 -0.069 0.000 0.197 73 G HA3 0.222 4.141 3.960 -0.069 0.000 0.197 73 G C -2.513 172.356 174.900 -0.052 0.000 1.033 73 G CA 0.656 45.690 45.100 -0.110 0.000 0.876 73 G HN 0.759 nan 8.290 nan 0.000 0.314 74 P HA 0.211 nan 4.420 nan 0.000 0.266 74 P C 0.836 178.123 177.300 -0.022 0.000 1.186 74 P CA 0.530 63.615 63.100 -0.024 0.000 0.767 74 P CB 1.045 32.729 31.700 -0.027 0.000 0.820 75 K N 2.888 123.283 120.400 -0.008 0.000 2.405 75 K HA -0.254 4.025 4.320 -0.069 0.000 0.227 75 K C 0.367 176.962 176.600 -0.008 0.000 0.726 75 K CA 2.348 58.633 56.287 -0.003 0.000 0.914 75 K CB -0.984 31.517 32.500 0.001 0.000 0.433 75 K HN 0.460 nan 8.250 nan 0.000 0.930 76 D N 0.967 121.361 120.400 -0.009 0.000 3.071 76 D HA 0.130 4.729 4.640 -0.069 0.000 0.259 76 D C -0.508 175.779 176.300 -0.020 0.000 1.331 76 D CA 0.056 54.049 54.000 -0.011 0.000 0.861 76 D CB 0.328 41.125 40.800 -0.005 0.000 1.059 76 D HN 0.264 nan 8.370 nan 0.000 0.486 77 E N 0.518 120.699 120.200 -0.032 0.000 2.249 77 E HA 0.233 4.541 4.350 -0.069 0.000 0.263 77 E C -0.020 176.544 176.600 -0.060 0.000 0.950 77 E CA -0.747 55.627 56.400 -0.043 0.000 0.827 77 E CB 1.784 31.455 29.700 -0.047 0.000 1.220 77 E HN 0.021 nan 8.360 nan 0.000 0.411 78 E N 1.456 121.616 120.200 -0.067 0.000 2.418 78 E HA 0.114 4.423 4.350 -0.069 0.000 0.261 78 E C -0.303 176.216 176.600 -0.136 0.000 1.070 78 E CA 0.093 56.442 56.400 -0.084 0.000 0.931 78 E CB 0.514 30.170 29.700 -0.074 0.000 0.954 78 E HN 0.518 nan 8.360 nan 0.000 0.439 79 R N 1.816 122.226 120.500 -0.151 0.000 2.764 79 R HA 0.272 4.570 4.340 -0.069 0.000 0.276 79 R C -1.194 175.014 176.300 -0.154 0.000 1.021 79 R CA -0.884 55.076 56.100 -0.234 0.000 0.870 79 R CB 0.508 30.694 30.300 -0.190 0.000 1.293 79 R HN 0.575 nan 8.270 nan 0.000 0.469 80 H N -0.576 118.419 119.070 -0.126 0.000 2.482 80 H HA 0.242 4.757 4.556 -0.068 0.000 0.344 80 H C 0.888 176.112 175.328 -0.174 0.000 1.151 80 H CA -0.888 55.076 56.048 -0.139 0.000 1.300 80 H CB 2.186 31.924 29.762 -0.040 0.000 1.494 80 H HN 0.260 nan 8.280 nan 0.000 0.542 81 V N 2.280 122.089 119.914 -0.174 0.000 2.759 81 V HA -0.138 3.941 4.120 -0.069 0.000 0.256 81 V C 2.013 178.097 176.094 -0.016 0.000 1.080 81 V CA 2.181 64.344 62.300 -0.229 0.000 1.101 81 V CB -0.461 31.016 31.823 -0.576 0.000 0.698 81 V HN 1.046 nan 8.190 nan 0.000 0.477 82 G N -1.023 107.805 108.800 0.045 0.000 3.088 82 G HA2 -0.002 3.917 3.960 -0.069 0.000 0.217 82 G HA3 -0.002 3.917 3.960 -0.069 0.000 0.217 82 G C 0.120 175.070 174.900 0.083 0.000 1.159 82 G CA -0.237 44.932 45.100 0.115 0.000 0.760 82 G HN 0.441 nan 8.290 nan 0.000 0.550 83 D N 1.284 121.745 120.400 0.101 0.000 2.367 83 D HA 0.121 4.720 4.640 -0.069 0.000 0.255 83 D C 0.854 177.239 176.300 0.141 0.000 1.300 83 D CA 0.104 54.193 54.000 0.147 0.000 0.959 83 D CB 1.332 42.133 40.800 0.001 0.000 1.064 83 D HN 0.142 nan 8.370 nan 0.000 0.509 84 L N 2.796 124.127 121.223 0.180 0.000 2.848 84 L HA 0.172 4.471 4.340 -0.069 0.000 0.240 84 L C 1.169 178.181 176.870 0.236 0.000 1.232 84 L CA -0.292 54.663 54.840 0.191 0.000 1.031 84 L CB -0.268 41.907 42.059 0.192 0.000 1.338 84 L HN 0.302 nan 8.230 nan 0.000 0.509 85 R N -0.014 120.610 120.500 0.206 0.000 3.910 85 R HA -0.208 4.091 4.340 -0.069 0.000 0.415 85 R C -0.177 176.222 176.300 0.166 0.000 0.241 85 R CA 1.346 57.550 56.100 0.173 0.000 1.327 85 R CB -0.837 29.531 30.300 0.114 0.000 1.012 85 R HN 0.344 nan 8.270 nan 0.000 0.557 86 N N 0.658 119.425 118.700 0.112 0.000 2.292 86 N HA 0.506 5.205 4.740 -0.069 0.000 0.303 86 N C -0.759 174.743 175.510 -0.013 0.000 1.140 86 N CA -0.247 52.843 53.050 0.068 0.000 0.788 86 N CB 2.481 40.991 38.487 0.039 0.000 1.361 86 N HN 0.361 nan 8.380 nan 0.000 0.489 87 V N -1.559 118.307 119.914 -0.080 0.000 2.769 87 V HA 0.707 4.785 4.120 -0.069 0.000 0.312 87 V C 0.005 176.068 176.094 -0.052 0.000 1.058 87 V CA -0.403 61.788 62.300 -0.182 0.000 0.952 87 V CB 1.640 33.211 31.823 -0.420 0.000 1.019 87 V HN 0.558 nan 8.190 nan 0.000 0.445 88 T N 3.003 117.528 114.554 -0.049 0.000 2.792 88 T HA 0.758 5.066 4.350 -0.069 0.000 0.280 88 T C -0.035 174.676 174.700 0.019 0.000 0.990 88 T CA 0.068 62.164 62.100 -0.007 0.000 0.960 88 T CB 1.308 70.163 68.868 -0.023 0.000 0.939 88 T HN 1.322 nan 8.240 nan 0.000 0.439 89 A N 3.509 126.375 122.820 0.076 0.000 2.274 89 A HA 0.609 4.888 4.320 -0.069 0.000 0.309 89 A C 0.376 177.982 177.584 0.038 0.000 1.226 89 A CA -0.921 51.158 52.037 0.071 0.000 0.853 89 A CB 0.110 19.199 19.000 0.149 0.000 1.146 89 A HN 0.900 nan 8.150 nan 0.000 0.518 90 D N 2.061 122.472 120.400 0.017 0.000 2.325 90 D HA 0.047 4.646 4.640 -0.069 0.000 0.262 90 D C 1.232 177.541 176.300 0.015 0.000 1.263 90 D CA 0.104 54.110 54.000 0.010 0.000 1.020 90 D CB 0.388 41.189 40.800 0.003 0.000 1.117 90 D HN 0.511 nan 8.370 nan 0.000 0.545 91 K N -1.041 119.365 120.400 0.010 0.000 2.283 91 K HA -0.119 4.160 4.320 -0.069 0.000 0.202 91 K C 0.380 176.986 176.600 0.010 0.000 1.048 91 K CA 1.018 57.312 56.287 0.011 0.000 0.948 91 K CB -0.195 32.309 32.500 0.006 0.000 0.742 91 K HN 0.191 nan 8.250 nan 0.000 0.458 92 D N 0.745 121.149 120.400 0.007 0.000 2.347 92 D HA 0.025 4.624 4.640 -0.069 0.000 0.215 92 D C 1.093 177.395 176.300 0.004 0.000 0.976 92 D CA 1.214 55.216 54.000 0.004 0.000 0.884 92 D CB 0.397 41.198 40.800 0.001 0.000 0.915 92 D HN 0.554 nan 8.370 nan 0.000 0.526 93 G N -0.375 108.431 108.800 0.010 0.000 2.157 93 G HA2 -0.249 3.670 3.960 -0.069 0.000 0.239 93 G HA3 -0.249 3.670 3.960 -0.069 0.000 0.239 93 G C 0.178 175.075 174.900 -0.006 0.000 0.982 93 G CA 0.238 45.344 45.100 0.009 0.000 0.650 93 G HN 0.267 nan 8.290 nan 0.000 0.527 94 V N 0.742 120.652 119.914 -0.006 0.000 2.398 94 V HA 0.802 4.881 4.120 -0.069 0.000 0.286 94 V C 0.533 176.616 176.094 -0.018 0.000 1.026 94 V CA -0.228 62.061 62.300 -0.018 0.000 0.868 94 V CB 1.642 33.457 31.823 -0.014 0.000 0.982 94 V HN 1.182 nan 8.190 nan 0.000 0.443 95 A N 3.367 126.165 122.820 -0.038 0.000 2.267 95 A HA 0.680 4.959 4.320 -0.069 0.000 0.315 95 A C -0.627 176.918 177.584 -0.066 0.000 1.297 95 A CA -0.643 51.365 52.037 -0.049 0.000 0.865 95 A CB 0.238 19.198 19.000 -0.068 0.000 1.165 95 A HN 0.834 nan 8.150 nan 0.000 0.513 96 D N 1.429 121.802 120.400 -0.045 0.000 2.312 96 D HA 0.428 5.026 4.640 -0.069 0.000 0.252 96 D C -0.283 175.986 176.300 -0.052 0.000 1.150 96 D CA 0.263 54.244 54.000 -0.031 0.000 0.870 96 D CB 1.516 42.311 40.800 -0.009 0.000 1.153 96 D HN 0.184 nan 8.370 nan 0.000 0.457 97 V N 1.742 121.625 119.914 -0.052 0.000 2.417 97 V HA 0.594 4.673 4.120 -0.069 0.000 0.291 97 V C -0.084 176.026 176.094 0.026 0.000 1.024 97 V CA -0.539 61.715 62.300 -0.075 0.000 0.861 97 V CB 1.716 33.428 31.823 -0.186 0.000 0.985 97 V HN 0.541 nan 8.190 nan 0.000 0.436 98 S N 5.955 121.672 115.700 0.027 0.000 2.423 98 S HA 0.597 5.026 4.470 -0.069 0.000 0.213 98 S C -0.829 173.808 174.600 0.061 0.000 1.131 98 S CA -0.545 57.702 58.200 0.078 0.000 1.155 98 S CB 0.076 63.309 63.200 0.055 0.000 1.202 98 S HN 0.694 nan 8.310 nan 0.000 0.441 99 I N 0.158 120.780 120.570 0.087 0.000 2.934 99 I HA 0.754 4.883 4.170 -0.069 0.000 0.306 99 I C -0.782 175.401 176.117 0.109 0.000 1.110 99 I CA -0.936 60.416 61.300 0.088 0.000 1.019 99 I CB 2.237 40.298 38.000 0.100 0.000 1.227 99 I HN 0.430 nan 8.210 nan 0.000 0.434 100 E N 1.915 122.173 120.200 0.097 0.000 2.248 100 E HA 0.445 4.754 4.350 -0.069 0.000 0.267 100 E C -1.958 174.704 176.600 0.103 0.000 0.877 100 E CA -0.502 55.960 56.400 0.103 0.000 0.759 100 E CB 2.465 32.212 29.700 0.078 0.000 1.182 100 E HN 0.773 nan 8.360 nan 0.000 0.418 101 D N 0.971 121.443 120.400 0.120 0.000 2.780 101 D HA 0.229 4.828 4.640 -0.069 0.000 0.242 101 D C -0.164 176.203 176.300 0.110 0.000 1.135 101 D CA -0.425 53.644 54.000 0.115 0.000 0.859 101 D CB 1.572 42.455 40.800 0.139 0.000 1.530 101 D HN 0.284 nan 8.370 nan 0.000 0.493 102 S N 0.945 116.701 115.700 0.093 0.000 2.539 102 S HA 0.096 4.525 4.470 -0.069 0.000 0.221 102 S C 1.263 175.928 174.600 0.107 0.000 0.987 102 S CA -0.239 58.014 58.200 0.090 0.000 0.929 102 S CB 0.422 63.663 63.200 0.068 0.000 0.832 102 S HN 0.309 nan 8.310 nan 0.000 0.492 103 V N 2.759 122.741 119.914 0.113 0.000 2.492 103 V HA 0.218 4.297 4.120 -0.069 0.000 0.241 103 V C 1.393 177.607 176.094 0.199 0.000 1.041 103 V CA 0.555 62.939 62.300 0.140 0.000 1.057 103 V CB -0.558 31.303 31.823 0.062 0.000 0.711 103 V HN 0.642 nan 8.190 nan 0.000 0.468 104 I N -1.153 119.514 120.570 0.162 0.000 3.138 104 I HA 0.500 4.629 4.170 -0.069 0.000 0.288 104 I C 0.177 176.405 176.117 0.186 0.000 1.148 104 I CA 0.406 61.819 61.300 0.189 0.000 1.315 104 I CB 0.772 38.874 38.000 0.170 0.000 1.426 104 I HN 0.148 nan 8.210 nan 0.000 0.615 105 S N 1.637 117.437 115.700 0.165 0.000 2.588 105 S HA 0.512 4.941 4.470 -0.069 0.000 0.269 105 S C -0.263 174.371 174.600 0.057 0.000 1.157 105 S CA -0.834 57.436 58.200 0.117 0.000 0.824 105 S CB 1.505 64.774 63.200 0.114 0.000 1.126 105 S HN 0.691 nan 8.310 nan 0.000 0.464 106 L N 2.338 123.585 121.223 0.040 0.000 2.728 106 L HA 0.396 4.695 4.340 -0.069 0.000 0.238 106 L C -0.121 176.749 176.870 0.000 0.000 1.143 106 L CA 0.015 54.854 54.840 -0.002 0.000 0.937 106 L CB 0.448 42.518 42.059 0.019 0.000 1.225 106 L HN 0.694 nan 8.230 nan 0.000 0.507 107 S N -1.343 114.367 115.700 0.017 0.000 2.582 107 S HA 0.727 5.156 4.470 -0.069 0.000 0.287 107 S C -0.414 174.194 174.600 0.014 0.000 1.146 107 S CA -0.138 58.069 58.200 0.012 0.000 0.941 107 S CB 1.729 64.936 63.200 0.011 0.000 1.115 107 S HN 0.346 nan 8.310 nan 0.000 0.458 108 G N 2.489 111.297 108.800 0.014 0.000 2.250 108 G HA2 0.035 3.954 3.960 -0.069 0.000 0.189 108 G HA3 0.035 3.954 3.960 -0.069 0.000 0.189 108 G C -0.806 174.111 174.900 0.029 0.000 1.298 108 G CA 0.207 45.309 45.100 0.004 0.000 1.246 108 G HN 0.610 nan 8.290 nan 0.000 0.513 109 D N 0.220 120.621 120.400 0.002 0.000 2.360 109 D HA 0.192 4.791 4.640 -0.069 0.000 0.210 109 D C 1.129 177.601 176.300 0.286 0.000 1.047 109 D CA 0.643 54.688 54.000 0.074 0.000 0.854 109 D CB 0.055 40.851 40.800 -0.007 0.000 0.936 109 D HN 0.585 nan 8.370 nan 0.000 0.514 110 H N -0.729 118.425 119.070 0.139 0.000 2.475 110 H HA 0.225 4.736 4.556 -0.075 0.000 0.276 110 H C 0.075 175.576 175.328 0.287 0.000 1.126 110 H CA -0.696 55.497 56.048 0.242 0.000 1.023 110 H CB 0.565 30.404 29.762 0.128 0.000 1.669 110 H HN -0.020 nan 8.280 nan 0.000 0.573 111 C N 2.360 121.815 119.300 0.259 0.000 2.634 111 C HA 0.023 4.442 4.460 -0.069 0.000 0.418 111 C C 1.994 176.911 174.990 -0.123 0.000 1.373 111 C CA -0.023 59.030 59.018 0.059 0.000 1.756 111 C CB -1.245 26.500 27.740 0.009 0.000 2.589 111 C HN 0.732 nan 8.230 nan 0.000 0.602 112 I N 4.952 125.401 120.570 -0.200 0.000 4.018 112 I HA 0.345 4.473 4.170 -0.069 0.000 0.337 112 I C 0.223 176.113 176.117 -0.378 0.000 1.327 112 I CA -0.195 60.867 61.300 -0.396 0.000 1.100 112 I CB -0.370 37.438 38.000 -0.320 0.000 1.025 112 I HN 0.339 nan 8.210 nan 0.000 0.396 113 I N 3.774 124.177 120.570 -0.278 0.000 2.598 113 I HA 0.178 4.307 4.170 -0.069 0.000 0.284 113 I C 1.454 177.453 176.117 -0.197 0.000 1.140 113 I CA 1.143 62.306 61.300 -0.228 0.000 1.420 113 I CB -0.105 37.805 38.000 -0.150 0.000 1.387 113 I HN 0.599 nan 8.210 nan 0.000 0.553 114 G N 6.113 114.810 108.800 -0.171 0.000 2.141 114 G HA2 -0.236 3.683 3.960 -0.069 0.000 0.242 114 G HA3 -0.236 3.683 3.960 -0.069 0.000 0.242 114 G C 0.355 175.175 174.900 -0.134 0.000 0.982 114 G CA -0.331 44.695 45.100 -0.124 0.000 0.662 114 G HN 0.606 nan 8.290 nan 0.000 0.527 115 R N -0.508 119.871 120.500 -0.201 0.000 2.892 115 R HA 0.664 4.963 4.340 -0.069 0.000 0.265 115 R C -0.503 175.706 176.300 -0.151 0.000 1.025 115 R CA -0.600 55.376 56.100 -0.208 0.000 0.982 115 R CB 1.252 31.305 30.300 -0.412 0.000 1.185 115 R HN 0.109 nan 8.270 nan 0.000 0.484 116 T N 1.945 116.448 114.554 -0.085 0.000 2.845 116 T HA 0.275 4.584 4.350 -0.069 0.000 0.288 116 T C -0.706 173.968 174.700 -0.043 0.000 0.980 116 T CA -0.449 61.618 62.100 -0.055 0.000 1.071 116 T CB 0.789 69.638 68.868 -0.032 0.000 0.941 116 T HN 0.156 nan 8.240 nan 0.000 0.487 117 L N 5.193 126.384 121.223 -0.054 0.000 2.272 117 L HA 0.646 4.945 4.340 -0.069 0.000 0.289 117 L C -0.970 175.857 176.870 -0.072 0.000 1.032 117 L CA -0.335 54.465 54.840 -0.066 0.000 0.810 117 L CB 0.846 42.895 42.059 -0.016 0.000 1.205 117 L HN 0.410 nan 8.230 nan 0.000 0.422 118 V N 5.526 125.396 119.914 -0.073 0.000 2.628 118 V HA 0.578 4.657 4.120 -0.069 0.000 0.306 118 V C -0.546 175.550 176.094 0.004 0.000 1.045 118 V CA -0.785 61.454 62.300 -0.102 0.000 0.905 118 V CB 1.933 33.603 31.823 -0.255 0.000 0.997 118 V HN 0.571 nan 8.190 nan 0.000 0.436 119 V N 4.509 124.429 119.914 0.010 0.000 2.495 119 V HA 0.582 4.660 4.120 -0.069 0.000 0.298 119 V C -0.312 175.768 176.094 -0.024 0.000 1.031 119 V CA -0.190 62.209 62.300 0.165 0.000 0.871 119 V CB 1.327 33.245 31.823 0.158 0.000 0.988 119 V HN 0.938 nan 8.190 nan 0.000 0.432 120 H N 3.339 122.495 119.070 0.142 0.000 2.530 120 H HA 0.351 4.865 4.556 -0.069 0.000 0.342 120 H C 0.537 175.986 175.328 0.201 0.000 1.312 120 H CA 0.021 56.164 56.048 0.159 0.000 1.376 120 H CB 1.869 31.755 29.762 0.206 0.000 1.692 120 H HN 0.812 nan 8.280 nan 0.000 0.622 121 E N 0.644 121.050 120.200 0.344 0.000 2.060 121 E HA -0.030 4.279 4.350 -0.069 0.000 0.189 121 E C -0.172 176.614 176.600 0.310 0.000 0.974 121 E CA 0.745 57.320 56.400 0.290 0.000 0.808 121 E CB 0.408 30.220 29.700 0.186 0.000 0.768 121 E HN 0.403 nan 8.360 nan 0.000 0.453 122 K N -0.175 120.356 120.400 0.218 0.000 2.502 122 K HA 0.558 4.837 4.320 -0.069 0.000 0.252 122 K C -0.559 176.082 176.600 0.068 0.000 1.043 122 K CA -0.571 55.776 56.287 0.100 0.000 0.999 122 K CB 1.195 33.740 32.500 0.076 0.000 1.343 122 K HN 0.030 nan 8.250 nan 0.000 0.513 123 A N 0.870 123.695 122.820 0.008 0.000 2.302 123 A HA 0.140 4.419 4.320 -0.069 0.000 0.285 123 A C -0.715 176.907 177.584 0.062 0.000 1.105 123 A CA -0.305 51.739 52.037 0.011 0.000 0.816 123 A CB 0.409 19.396 19.000 -0.022 0.000 1.067 123 A HN 0.662 nan 8.150 nan 0.000 0.489 124 D N 0.845 121.308 120.400 0.104 0.000 2.295 124 D HA 0.208 4.807 4.640 -0.069 0.000 0.248 124 D C -0.171 176.214 176.300 0.142 0.000 1.154 124 D CA -0.267 53.837 54.000 0.174 0.000 0.857 124 D CB 1.106 42.097 40.800 0.318 0.000 1.117 124 D HN 0.494 nan 8.370 nan 0.000 0.468 125 D N 3.845 124.316 120.400 0.119 0.000 2.352 125 D HA -0.013 4.586 4.640 -0.069 0.000 0.236 125 D C 1.234 177.598 176.300 0.106 0.000 1.148 125 D CA -0.235 53.816 54.000 0.086 0.000 0.844 125 D CB -0.675 40.156 40.800 0.052 0.000 0.933 125 D HN 0.548 nan 8.370 nan 0.000 0.507 126 L N -1.456 119.868 121.223 0.169 0.000 4.436 126 L HA -0.304 3.994 4.340 -0.069 0.000 0.436 126 L C 1.463 178.370 176.870 0.062 0.000 1.128 126 L CA 0.606 55.503 54.840 0.095 0.000 0.973 126 L CB -2.122 39.953 42.059 0.027 0.000 1.899 126 L HN 0.501 nan 8.230 nan 0.000 1.002 127 G N -0.755 108.136 108.800 0.152 0.000 2.159 127 G HA2 -0.274 3.645 3.960 -0.069 0.000 0.227 127 G HA3 -0.274 3.645 3.960 -0.069 0.000 0.227 127 G C 0.535 175.453 174.900 0.031 0.000 0.986 127 G CA 0.375 45.530 45.100 0.093 0.000 0.651 127 G HN 0.491 nan 8.290 nan 0.000 0.523 128 K N 0.467 120.885 120.400 0.030 0.000 2.437 128 K HA 0.331 4.610 4.320 -0.069 0.000 0.198 128 K C 2.113 178.721 176.600 0.013 0.000 1.024 128 K CA 0.346 56.641 56.287 0.014 0.000 1.148 128 K CB 0.445 32.952 32.500 0.012 0.000 0.860 128 K HN 0.291 nan 8.250 nan 0.000 0.515 129 G N 1.241 110.051 108.800 0.017 0.000 2.848 129 G HA2 0.016 3.934 3.960 -0.069 0.000 0.208 129 G HA3 0.016 3.934 3.960 -0.069 0.000 0.208 129 G C 0.731 175.633 174.900 0.003 0.000 1.152 129 G CA 0.104 45.210 45.100 0.010 0.000 0.789 129 G HN 0.357 nan 8.290 nan 0.000 0.531 130 G N 1.032 109.833 108.800 0.000 0.000 2.220 130 G HA2 0.051 3.969 3.960 -0.069 0.000 0.248 130 G HA3 0.051 3.969 3.960 -0.069 0.000 0.248 130 G C -0.150 174.747 174.900 -0.004 0.000 0.791 130 G CA 0.570 45.669 45.100 -0.002 0.000 1.197 130 G HN 1.701 nan 8.290 nan 0.000 0.336 131 N N -0.877 117.819 118.700 -0.007 0.000 5.821 131 N HA -0.073 4.626 4.740 -0.069 0.000 0.152 131 N C 0.363 175.865 175.510 -0.014 0.000 1.010 131 N CA -0.023 53.021 53.050 -0.009 0.000 1.037 131 N CB 0.009 38.490 38.487 -0.009 0.000 1.521 131 N HN 0.299 nan 8.380 nan 0.000 0.788 132 E N 0.222 120.412 120.200 -0.015 0.000 2.147 132 E HA -0.298 4.011 4.350 -0.069 0.000 0.199 132 E C 0.708 177.289 176.600 -0.032 0.000 1.005 132 E CA 1.976 58.364 56.400 -0.020 0.000 0.810 132 E CB 0.077 29.766 29.700 -0.018 0.000 0.736 132 E HN 0.680 nan 8.360 nan 0.000 0.460 133 E N 0.707 120.886 120.200 -0.035 0.000 2.070 133 E HA -0.197 4.112 4.350 -0.069 0.000 0.197 133 E C 2.042 178.594 176.600 -0.079 0.000 1.004 133 E CA 1.410 57.776 56.400 -0.056 0.000 0.805 133 E CB -0.393 29.282 29.700 -0.042 0.000 0.744 133 E HN 0.065 nan 8.360 nan 0.000 0.451 134 S N -1.226 114.445 115.700 -0.049 0.000 2.419 134 S HA -0.140 4.289 4.470 -0.069 0.000 0.235 134 S C 1.670 176.260 174.600 -0.017 0.000 1.019 134 S CA 1.848 60.028 58.200 -0.034 0.000 0.982 134 S CB -0.500 62.701 63.200 0.000 0.000 0.789 134 S HN 0.566 nan 8.310 nan 0.000 0.490 135 T N -1.535 113.005 114.554 -0.024 0.000 3.129 135 T HA 0.283 4.591 4.350 -0.069 0.000 0.251 135 T C 1.424 176.115 174.700 -0.014 0.000 1.117 135 T CA 0.057 62.153 62.100 -0.006 0.000 1.034 135 T CB 0.138 68.996 68.868 -0.015 0.000 0.968 135 T HN 0.314 nan 8.240 nan 0.000 0.526 136 K N 1.200 121.544 120.400 -0.093 0.000 2.216 136 K HA 0.085 4.364 4.320 -0.069 0.000 0.207 136 K C 2.364 178.707 176.600 -0.428 0.000 1.041 136 K CA 1.345 57.549 56.287 -0.138 0.000 0.966 136 K CB 0.187 32.600 32.500 -0.145 0.000 0.955 136 K HN 0.423 nan 8.250 nan 0.000 0.468 137 T N -3.409 110.808 114.554 -0.561 0.000 2.975 137 T HA 0.212 4.521 4.350 -0.069 0.000 0.257 137 T C 1.170 175.372 174.700 -0.831 0.000 1.003 137 T CA 0.532 62.151 62.100 -0.802 0.000 0.932 137 T CB 0.980 69.610 68.868 -0.397 0.000 1.087 137 T HN 0.348 nan 8.240 nan 0.000 0.512 138 G N 2.550 110.957 108.800 -0.655 0.000 2.143 138 G HA2 -0.307 3.612 3.960 -0.069 0.000 0.248 138 G HA3 -0.307 3.612 3.960 -0.069 0.000 0.248 138 G C 0.293 175.140 174.900 -0.088 0.000 0.991 138 G CA 0.016 44.964 45.100 -0.253 0.000 0.689 138 G HN 0.637 nan 8.290 nan 0.000 0.522 139 N N -1.929 116.702 118.700 -0.115 0.000 2.727 139 N HA -0.259 4.440 4.740 -0.069 0.000 0.249 139 N C 1.342 176.844 175.510 -0.013 0.000 1.048 139 N CA 1.383 54.405 53.050 -0.046 0.000 0.714 139 N CB -1.219 37.258 38.487 -0.016 0.000 0.959 139 N HN 1.543 nan 8.380 nan 0.000 0.544 140 A N -0.196 122.597 122.820 -0.045 0.000 2.238 140 A HA 0.431 4.710 4.320 -0.069 0.000 0.208 140 A C 1.529 179.163 177.584 0.083 0.000 1.177 140 A CA 1.315 53.342 52.037 -0.017 0.000 0.804 140 A CB -0.169 18.718 19.000 -0.188 0.000 0.823 140 A HN 1.108 nan 8.150 nan 0.000 0.482 141 G N -0.125 108.729 108.800 0.089 0.000 2.692 141 G HA2 -0.123 3.795 3.960 -0.069 0.000 0.248 141 G HA3 -0.123 3.795 3.960 -0.069 0.000 0.248 141 G C 0.427 175.500 174.900 0.288 0.000 1.340 141 G CA 0.223 45.414 45.100 0.151 0.000 0.896 141 G HN 1.744 nan 8.290 nan 0.000 0.570 142 S N -0.538 115.295 115.700 0.222 0.000 2.592 142 S HA 0.441 4.870 4.470 -0.069 0.000 0.256 142 S C 0.530 175.253 174.600 0.204 0.000 1.369 142 S CA 0.802 59.120 58.200 0.197 0.000 0.984 142 S CB 0.541 63.804 63.200 0.104 0.000 0.919 142 S HN 0.889 nan 8.310 nan 0.000 0.576 143 R N 0.563 121.071 120.500 0.013 0.000 2.295 143 R HA 0.443 4.742 4.340 -0.069 0.000 0.324 143 R C 0.334 176.565 176.300 -0.114 0.000 0.968 143 R CA -0.501 55.472 56.100 -0.212 0.000 0.837 143 R CB 0.777 30.913 30.300 -0.274 0.000 1.133 143 R HN 0.589 nan 8.270 nan 0.000 0.450 144 L N 1.089 122.245 121.223 -0.113 0.000 2.354 144 L HA 0.334 4.633 4.340 -0.069 0.000 0.212 144 L C 0.722 177.546 176.870 -0.078 0.000 1.091 144 L CA 0.314 55.110 54.840 -0.074 0.000 0.828 144 L CB 0.117 42.132 42.059 -0.074 0.000 0.973 144 L HN 0.709 nan 8.230 nan 0.000 0.461 145 A N -0.806 121.958 122.820 -0.094 0.000 2.586 145 A HA 0.639 4.918 4.320 -0.069 0.000 0.291 145 A C -1.194 176.342 177.584 -0.079 0.000 1.062 145 A CA -0.370 51.625 52.037 -0.070 0.000 0.666 145 A CB 1.130 20.100 19.000 -0.049 0.000 1.281 145 A HN 0.208 nan 8.150 nan 0.000 0.421 146 c N -1.585 116.980 118.600 -0.059 0.000 3.249 146 c HA 1.036 5.565 4.570 -0.069 0.000 0.350 146 c C 0.024 174.093 174.090 -0.035 0.000 1.431 146 c CA -0.113 56.181 56.329 -0.059 0.000 1.209 146 c CB 1.080 43.527 42.510 -0.105 0.000 1.546 146 c HN 2.731 nan 8.230 nan 0.000 0.450 147 G N -0.411 108.371 108.800 -0.031 0.000 2.579 147 G HA2 0.608 4.527 3.960 -0.069 0.000 0.292 147 G HA3 0.608 4.527 3.960 -0.069 0.000 0.292 147 G C -1.748 173.134 174.900 -0.030 0.000 1.484 147 G CA -0.356 44.731 45.100 -0.021 0.000 0.813 147 G HN 1.385 nan 8.290 nan 0.000 0.515 148 V N 1.361 121.254 119.914 -0.034 0.000 2.583 148 V HA 0.327 4.405 4.120 -0.069 0.000 0.287 148 V C 0.601 176.654 176.094 -0.069 0.000 1.051 148 V CA -0.330 61.938 62.300 -0.053 0.000 1.010 148 V CB 1.255 33.053 31.823 -0.043 0.000 0.988 148 V HN 0.534 nan 8.190 nan 0.000 0.478 149 I N 4.221 124.716 120.570 -0.126 0.000 2.396 149 I HA 0.508 4.637 4.170 -0.069 0.000 0.289 149 I C 0.868 176.891 176.117 -0.157 0.000 1.056 149 I CA 0.423 61.611 61.300 -0.187 0.000 1.365 149 I CB 0.895 38.651 38.000 -0.407 0.000 1.407 149 I HN 0.739 nan 8.210 nan 0.000 0.509 150 G N 6.303 115.040 108.800 -0.104 0.000 2.533 150 G HA2 0.681 4.599 3.960 -0.069 0.000 0.304 150 G HA3 0.681 4.599 3.960 -0.069 0.000 0.304 150 G C -0.551 174.316 174.900 -0.056 0.000 1.263 150 G CA -0.880 44.175 45.100 -0.075 0.000 0.964 150 G HN 0.500 nan 8.290 nan 0.000 0.479 151 I N 0.932 121.476 120.570 -0.044 0.000 2.648 151 I HA 0.366 4.494 4.170 -0.069 0.000 0.284 151 I C 0.875 176.990 176.117 -0.003 0.000 1.153 151 I CA 0.057 61.344 61.300 -0.022 0.000 1.426 151 I CB 0.863 38.853 38.000 -0.018 0.000 1.381 151 I HN 0.503 nan 8.210 nan 0.000 0.571 152 A N 5.829 128.658 122.820 0.015 0.000 2.387 152 A HA 0.507 4.786 4.320 -0.069 0.000 0.303 152 A C -0.416 177.188 177.584 0.034 0.000 1.145 152 A CA -0.632 51.420 52.037 0.025 0.000 0.801 152 A CB 1.478 20.499 19.000 0.034 0.000 1.342 152 A HN 0.744 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.299 4.340 -0.069 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481