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 2h4u_1_D DATA FIRST_RESID 10 DATA SEQUENCE TENLYFQSMR NFERVLGKIT LVSAAPGKVI CEMKVEEEHT NAIGTLHGGL DATA SEQUENCE TATLVDNIST MALLCTERGA PGVSVDMNIT YMSPAKLGED IVITAHVLKQ DATA SEQUENCE GKTLAFTSVD LTNKATGKLI AQGRHTKHLG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.679 174.700 -0.036 0.000 1.109 10 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 10 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 11 E N 2.780 122.950 120.200 -0.049 0.000 2.217 11 E HA 0.258 4.606 4.350 -0.003 0.000 0.279 11 E C -0.663 175.854 176.600 -0.139 0.000 1.068 11 E CA -0.544 55.809 56.400 -0.078 0.000 0.882 11 E CB 0.329 29.986 29.700 -0.072 0.000 1.039 11 E HN 0.315 nan 8.360 nan 0.000 0.418 12 N N 4.697 123.282 118.700 -0.193 0.000 2.458 12 N HA 0.064 4.802 4.740 -0.003 0.000 0.258 12 N C -0.488 174.629 175.510 -0.656 0.000 1.219 12 N CA 0.465 53.275 53.050 -0.401 0.000 0.902 12 N CB 0.672 38.898 38.487 -0.435 0.000 1.076 12 N HN 0.442 nan 8.380 nan 0.000 0.455 13 L N 2.486 123.326 121.223 -0.637 0.000 2.346 13 L HA 0.376 4.715 4.340 -0.003 0.000 0.276 13 L C -0.823 175.625 176.870 -0.703 0.000 1.006 13 L CA -0.839 53.607 54.840 -0.657 0.000 0.817 13 L CB 0.980 42.801 42.059 -0.396 0.000 1.272 13 L HN 0.474 nan 8.230 nan 0.000 0.421 14 Y N 2.165 122.271 120.300 -0.322 0.000 2.837 14 Y HA 0.269 4.818 4.550 -0.002 0.000 0.356 14 Y C 0.537 176.297 175.900 -0.233 0.000 1.035 14 Y CA -0.756 57.228 58.100 -0.193 0.000 1.165 14 Y CB 0.035 38.428 38.460 -0.112 0.000 1.147 14 Y HN 0.414 nan 8.280 nan 0.000 0.628 15 F N -0.017 119.988 119.950 0.093 0.000 2.333 15 F HA -0.199 4.327 4.527 -0.003 0.000 0.300 15 F C 1.824 177.649 175.800 0.042 0.000 1.083 15 F CA 1.009 59.041 58.000 0.053 0.000 1.395 15 F CB -0.265 38.748 39.000 0.022 0.000 1.056 15 F HN 0.399 nan 8.300 nan 0.000 0.529 16 Q N -0.034 119.879 119.800 0.188 0.000 2.291 16 Q HA -0.154 4.185 4.340 -0.003 0.000 0.206 16 Q C 2.045 178.081 176.000 0.060 0.000 0.976 16 Q CA 1.452 57.314 55.803 0.098 0.000 0.875 16 Q CB -1.029 27.753 28.738 0.073 0.000 0.927 16 Q HN 0.423 nan 8.270 nan 0.000 0.450 17 S N -0.906 114.830 115.700 0.059 0.000 2.561 17 S HA 0.097 4.566 4.470 -0.003 0.000 0.225 17 S C 0.735 175.355 174.600 0.034 0.000 0.977 17 S CA -0.118 58.096 58.200 0.024 0.000 0.926 17 S CB -0.140 63.061 63.200 0.001 0.000 0.769 17 S HN 0.207 nan 8.310 nan 0.000 0.533 18 M N 1.923 121.562 119.600 0.066 0.000 2.288 18 M HA 0.355 4.833 4.480 -0.003 0.000 0.334 18 M C 1.416 177.748 176.300 0.052 0.000 1.150 18 M CA -0.392 54.953 55.300 0.074 0.000 1.118 18 M CB 1.079 33.760 32.600 0.135 0.000 1.501 18 M HN 0.229 nan 8.290 nan 0.000 0.462 19 R N 0.152 120.681 120.500 0.049 0.000 2.308 19 R HA 0.124 4.462 4.340 -0.003 0.000 0.202 19 R C 0.215 176.546 176.300 0.051 0.000 0.898 19 R CA -0.054 56.070 56.100 0.039 0.000 1.046 19 R CB -0.353 29.966 30.300 0.031 0.000 1.026 19 R HN 0.690 nan 8.270 nan 0.000 0.512 20 N N 0.780 119.523 118.700 0.071 0.000 2.443 20 N HA -0.046 4.693 4.740 -0.003 0.000 0.294 20 N C 0.498 176.077 175.510 0.115 0.000 1.289 20 N CA -0.708 52.403 53.050 0.101 0.000 0.966 20 N CB -0.077 38.474 38.487 0.107 0.000 1.122 20 N HN -0.062 nan 8.380 nan 0.000 0.569 21 F N -0.184 119.778 119.950 0.021 0.000 2.293 21 F HA -0.011 4.514 4.527 -0.003 0.000 0.300 21 F C 1.808 177.609 175.800 0.000 0.000 1.086 21 F CA 1.125 59.129 58.000 0.006 0.000 1.375 21 F CB 0.004 39.001 39.000 -0.004 0.000 1.045 21 F HN 0.549 nan 8.300 nan 0.000 0.516 22 E N 0.194 120.435 120.200 0.069 0.000 2.331 22 E HA -0.253 4.096 4.350 -0.003 0.000 0.199 22 E C 2.102 178.663 176.600 -0.065 0.000 1.008 22 E CA 1.006 57.389 56.400 -0.028 0.000 0.843 22 E CB -0.260 29.481 29.700 0.069 0.000 0.761 22 E HN 0.469 nan 8.360 nan 0.000 0.507 23 R N 0.758 121.239 120.500 -0.032 0.000 2.241 23 R HA -0.110 4.228 4.340 -0.003 0.000 0.224 23 R C 1.880 178.124 176.300 -0.092 0.000 1.101 23 R CA 1.488 57.592 56.100 0.006 0.000 0.995 23 R CB -0.623 29.671 30.300 -0.010 0.000 0.870 23 R HN 0.292 nan 8.270 nan 0.000 0.463 24 V N -1.043 118.696 119.914 -0.292 0.000 2.913 24 V HA -0.073 4.045 4.120 -0.003 0.000 0.260 24 V C 2.098 178.135 176.094 -0.094 0.000 1.098 24 V CA 1.066 63.182 62.300 -0.307 0.000 1.121 24 V CB -0.531 30.926 31.823 -0.609 0.000 0.714 24 V HN 0.235 nan 8.190 nan 0.000 0.487 25 L N 0.934 122.107 121.223 -0.084 0.000 2.217 25 L HA 0.287 4.626 4.340 -0.003 0.000 0.211 25 L C 1.933 178.976 176.870 0.288 0.000 1.107 25 L CA 0.978 55.821 54.840 0.006 0.000 0.783 25 L CB -1.266 40.588 42.059 -0.343 0.000 0.919 25 L HN 0.679 nan 8.230 nan 0.000 0.442 26 G N 0.714 109.652 108.800 0.229 0.000 2.547 26 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.271 26 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.271 26 G C -0.181 174.889 174.900 0.285 0.000 1.209 26 G CA -0.131 45.101 45.100 0.221 0.000 0.959 26 G HN 0.328 nan 8.290 nan 0.000 0.563 27 K N 0.966 121.498 120.400 0.220 0.000 2.338 27 K HA 0.485 4.803 4.320 -0.003 0.000 0.290 27 K C 0.261 176.942 176.600 0.135 0.000 1.069 27 K CA 0.252 56.635 56.287 0.160 0.000 0.941 27 K CB 0.530 33.113 32.500 0.139 0.000 1.023 27 K HN 0.723 nan 8.250 nan 0.000 0.477 28 I N -0.944 119.695 120.570 0.115 0.000 2.603 28 I HA 0.424 4.592 4.170 -0.003 0.000 0.300 28 I C -0.116 175.995 176.117 -0.010 0.000 1.017 28 I CA -0.614 60.733 61.300 0.077 0.000 1.098 28 I CB 2.197 40.283 38.000 0.143 0.000 1.279 28 I HN 0.450 nan 8.210 nan 0.000 0.437 29 T N 4.016 118.559 114.554 -0.018 0.000 2.829 29 T HA 0.616 4.964 4.350 -0.003 0.000 0.282 29 T C -0.549 174.134 174.700 -0.028 0.000 0.990 29 T CA -0.660 61.410 62.100 -0.049 0.000 1.028 29 T CB 1.259 70.100 68.868 -0.043 0.000 0.951 29 T HN 0.779 nan 8.240 nan 0.000 0.460 30 L N 5.857 127.055 121.223 -0.041 0.000 2.283 30 L HA 0.428 4.767 4.340 -0.003 0.000 0.287 30 L C 0.791 177.645 176.870 -0.027 0.000 1.073 30 L CA 0.026 54.851 54.840 -0.024 0.000 0.822 30 L CB 0.529 42.572 42.059 -0.027 0.000 1.186 30 L HN 0.700 nan 8.230 nan 0.000 0.436 31 V N 2.814 122.715 119.914 -0.021 0.000 2.331 31 V HA 0.119 4.238 4.120 -0.003 0.000 0.242 31 V C 0.947 177.030 176.094 -0.018 0.000 1.034 31 V CA 1.306 63.595 62.300 -0.019 0.000 1.027 31 V CB -0.345 31.469 31.823 -0.016 0.000 0.667 31 V HN 0.922 nan 8.190 nan 0.000 0.457 32 S N -1.128 114.560 115.700 -0.021 0.000 2.570 32 S HA 0.828 5.297 4.470 -0.003 0.000 0.270 32 S C -0.955 173.630 174.600 -0.025 0.000 1.149 32 S CA -0.095 58.093 58.200 -0.020 0.000 0.837 32 S CB 2.320 65.509 63.200 -0.019 0.000 1.124 32 S HN 0.849 nan 8.310 nan 0.000 0.465 33 A N 0.735 123.543 122.820 -0.021 0.000 2.446 33 A HA 0.908 5.226 4.320 -0.003 0.000 0.282 33 A C -0.242 177.332 177.584 -0.017 0.000 1.102 33 A CA -0.264 51.760 52.037 -0.022 0.000 0.737 33 A CB 0.761 19.753 19.000 -0.014 0.000 1.212 33 A HN 1.834 nan 8.150 nan 0.000 0.434 34 A N 2.940 125.748 122.820 -0.020 0.000 2.387 34 A HA 0.985 5.304 4.320 -0.003 0.000 0.303 34 A C -2.923 174.656 177.584 -0.007 0.000 1.145 34 A CA -2.132 49.899 52.037 -0.010 0.000 0.801 34 A CB 0.568 19.565 19.000 -0.006 0.000 1.342 34 A HN 0.493 nan 8.150 nan 0.000 0.440 35 P HA 0.176 nan 4.420 nan 0.000 0.255 35 P C 0.893 178.201 177.300 0.014 0.000 1.173 35 P CA 2.343 65.448 63.100 0.008 0.000 0.780 35 P CB 0.083 31.790 31.700 0.013 0.000 0.758 36 G N 2.238 111.045 108.800 0.011 0.000 2.168 36 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.257 36 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.257 36 G C 0.069 174.970 174.900 0.001 0.000 0.997 36 G CA 0.531 45.644 45.100 0.022 0.000 0.708 36 G HN 0.717 nan 8.290 nan 0.000 0.520 37 K N -0.528 119.844 120.400 -0.047 0.000 2.581 37 K HA 0.627 4.945 4.320 -0.003 0.000 0.249 37 K C -1.048 175.476 176.600 -0.127 0.000 0.966 37 K CA -0.799 55.394 56.287 -0.156 0.000 0.811 37 K CB 2.143 34.551 32.500 -0.154 0.000 1.223 37 K HN 0.149 nan 8.250 nan 0.000 0.438 38 V N 5.723 125.547 119.914 -0.149 0.000 2.656 38 V HA 0.542 4.660 4.120 -0.003 0.000 0.307 38 V C -0.565 175.469 176.094 -0.099 0.000 1.051 38 V CA -0.777 61.469 62.300 -0.090 0.000 0.893 38 V CB 1.846 33.642 31.823 -0.045 0.000 0.999 38 V HN 0.714 nan 8.190 nan 0.000 0.426 39 I N 3.588 124.119 120.570 -0.066 0.000 2.418 39 I HA 0.518 4.686 4.170 -0.003 0.000 0.287 39 I C -0.548 175.552 176.117 -0.029 0.000 1.008 39 I CA -0.146 61.124 61.300 -0.050 0.000 1.104 39 I CB 1.664 39.639 38.000 -0.042 0.000 1.264 39 I HN 0.533 nan 8.210 nan 0.000 0.438 40 C N 4.494 123.780 119.300 -0.023 0.000 2.595 40 C HA 0.590 5.049 4.460 -0.003 0.000 0.338 40 C C -0.052 174.928 174.990 -0.017 0.000 1.219 40 C CA -0.550 58.461 59.018 -0.012 0.000 1.811 40 C CB 1.937 29.678 27.740 0.002 0.000 2.313 40 C HN 0.693 nan 8.230 nan 0.000 0.499 41 E N 1.026 121.218 120.200 -0.014 0.000 2.336 41 E HA 0.731 5.079 4.350 -0.003 0.000 0.267 41 E C -1.061 175.528 176.600 -0.018 0.000 0.906 41 E CA -0.531 55.859 56.400 -0.017 0.000 0.781 41 E CB 2.169 31.862 29.700 -0.012 0.000 1.261 41 E HN 0.729 nan 8.360 nan 0.000 0.436 42 M N -0.201 119.381 119.600 -0.031 0.000 2.421 42 M HA 0.481 4.959 4.480 -0.003 0.000 0.287 42 M C -1.477 174.806 176.300 -0.027 0.000 1.183 42 M CA -0.948 54.331 55.300 -0.035 0.000 0.916 42 M CB 2.375 34.913 32.600 -0.104 0.000 1.701 42 M HN 0.220 nan 8.290 nan 0.000 0.470 43 K N 2.422 122.830 120.400 0.015 0.000 2.249 43 K HA 0.540 4.858 4.320 -0.003 0.000 0.280 43 K C -1.212 175.426 176.600 0.063 0.000 1.033 43 K CA -0.620 55.688 56.287 0.035 0.000 0.946 43 K CB 1.209 33.741 32.500 0.054 0.000 1.005 43 K HN 0.722 nan 8.250 nan 0.000 0.469 44 V N 4.975 124.923 119.914 0.056 0.000 2.508 44 V HA 0.124 4.242 4.120 -0.003 0.000 0.281 44 V C 0.180 176.394 176.094 0.199 0.000 1.041 44 V CA -0.029 62.343 62.300 0.120 0.000 1.016 44 V CB 0.871 32.731 31.823 0.063 0.000 0.984 44 V HN 0.815 nan 8.190 nan 0.000 0.478 45 E N 2.623 123.038 120.200 0.359 0.000 2.339 45 E HA 0.307 4.655 4.350 -0.003 0.000 0.262 45 E C 0.764 177.394 176.600 0.051 0.000 0.934 45 E CA -0.782 55.701 56.400 0.138 0.000 0.802 45 E CB 1.790 31.519 29.700 0.049 0.000 1.275 45 E HN 0.668 nan 8.360 nan 0.000 0.427 46 E N 1.120 121.318 120.200 -0.004 0.000 2.114 46 E HA -0.264 4.084 4.350 -0.003 0.000 0.199 46 E C 1.511 178.083 176.600 -0.047 0.000 1.008 46 E CA 1.937 58.330 56.400 -0.012 0.000 0.810 46 E CB 0.135 29.824 29.700 -0.018 0.000 0.739 46 E HN 0.565 nan 8.360 nan 0.000 0.456 47 E N -0.792 119.317 120.200 -0.152 0.000 2.265 47 E HA -0.222 4.127 4.350 -0.003 0.000 0.196 47 E C 1.249 177.724 176.600 -0.209 0.000 0.996 47 E CA 1.461 57.730 56.400 -0.219 0.000 0.832 47 E CB -0.373 29.132 29.700 -0.325 0.000 0.756 47 E HN 0.550 nan 8.360 nan 0.000 0.491 48 H N 0.652 119.717 119.070 -0.009 0.000 2.553 48 H HA 0.093 4.647 4.556 -0.003 0.000 0.265 48 H C 0.560 175.915 175.328 0.046 0.000 0.964 48 H CA 0.685 56.734 56.048 0.003 0.000 1.156 48 H CB 0.564 30.334 29.762 0.013 0.000 1.411 48 H HN 0.235 nan 8.280 nan 0.000 0.558 49 T N -0.522 114.119 114.554 0.145 0.000 2.944 49 T HA 0.233 4.581 4.350 -0.003 0.000 0.284 49 T C 0.441 175.240 174.700 0.165 0.000 1.010 49 T CA -1.179 61.008 62.100 0.144 0.000 1.025 49 T CB 1.996 70.920 68.868 0.093 0.000 1.079 49 T HN 0.241 nan 8.240 nan 0.000 0.516 50 N N 0.275 119.079 118.700 0.174 0.000 2.476 50 N HA 0.448 5.187 4.740 -0.003 0.000 0.287 50 N C 1.546 177.108 175.510 0.086 0.000 1.262 50 N CA -0.375 52.784 53.050 0.182 0.000 0.980 50 N CB -0.053 38.489 38.487 0.091 0.000 1.163 50 N HN 0.759 nan 8.380 nan 0.000 0.592 51 A N -0.114 122.746 122.820 0.066 0.000 1.917 51 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 51 A C 1.793 179.392 177.584 0.025 0.000 1.182 51 A CA 1.303 53.363 52.037 0.037 0.000 0.633 51 A CB -0.863 18.154 19.000 0.028 0.000 0.819 51 A HN 0.615 nan 8.150 nan 0.000 0.448 52 I N -0.462 120.118 120.570 0.017 0.000 3.334 52 I HA 0.018 4.186 4.170 -0.003 0.000 0.282 52 I C 1.771 177.897 176.117 0.015 0.000 1.313 52 I CA 0.999 62.304 61.300 0.008 0.000 1.396 52 I CB -1.826 36.170 38.000 -0.006 0.000 1.054 52 I HN 0.552 nan 8.210 nan 0.000 0.495 53 G N 1.907 110.724 108.800 0.028 0.000 2.160 53 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.244 53 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.244 53 G C 0.480 175.403 174.900 0.037 0.000 1.022 53 G CA 0.637 45.758 45.100 0.034 0.000 0.741 53 G HN 0.557 nan 8.290 nan 0.000 0.508 54 T N -2.076 112.499 114.554 0.035 0.000 2.925 54 T HA 0.692 5.041 4.350 -0.003 0.000 0.285 54 T C 0.661 175.397 174.700 0.060 0.000 1.021 54 T CA -0.904 61.216 62.100 0.034 0.000 1.042 54 T CB 2.177 71.050 68.868 0.009 0.000 1.037 54 T HN 0.730 nan 8.240 nan 0.000 0.481 55 L N 3.260 124.521 121.223 0.064 0.000 2.640 55 L HA -0.015 4.323 4.340 -0.003 0.000 0.280 55 L C 0.827 177.761 176.870 0.107 0.000 1.229 55 L CA 0.102 54.997 54.840 0.092 0.000 0.919 55 L CB 0.150 42.248 42.059 0.065 0.000 1.168 55 L HN 0.816 nan 8.230 nan 0.000 0.496 56 H N 4.207 123.308 119.070 0.052 0.000 2.683 56 H HA 0.028 4.582 4.556 -0.003 0.000 0.339 56 H C 1.053 176.409 175.328 0.047 0.000 1.081 56 H CA 0.559 56.628 56.048 0.035 0.000 1.432 56 H CB 1.752 31.543 29.762 0.049 0.000 1.462 56 H HN 0.838 nan 8.280 nan 0.000 0.557 57 G N 3.380 112.060 108.800 -0.200 0.000 2.503 57 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.221 57 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.221 57 G C 1.569 176.619 174.900 0.250 0.000 1.131 57 G CA 0.740 45.800 45.100 -0.067 0.000 0.756 57 G HN 0.709 nan 8.290 nan 0.000 0.572 58 G N 0.116 109.209 108.800 0.489 0.000 2.464 58 G HA2 0.046 4.005 3.960 -0.003 0.000 0.217 58 G HA3 0.046 4.005 3.960 -0.003 0.000 0.217 58 G C 1.684 176.746 174.900 0.269 0.000 1.138 58 G CA 0.674 46.002 45.100 0.379 0.000 0.793 58 G HN 0.420 nan 8.290 nan 0.000 0.539 59 L N 0.611 121.993 121.223 0.266 0.000 2.072 59 L HA 0.049 4.387 4.340 -0.003 0.000 0.205 59 L C 2.997 179.929 176.870 0.103 0.000 1.079 59 L CA 1.798 56.726 54.840 0.147 0.000 0.752 59 L CB -0.504 41.630 42.059 0.124 0.000 0.906 59 L HN 0.139 nan 8.230 nan 0.000 0.436 60 T N 0.007 114.644 114.554 0.139 0.000 2.653 60 T HA -0.316 4.033 4.350 -0.003 0.000 0.268 60 T C 1.861 176.593 174.700 0.054 0.000 1.035 60 T CA 1.695 63.857 62.100 0.103 0.000 1.154 60 T CB -0.566 68.431 68.868 0.216 0.000 0.862 60 T HN 0.558 nan 8.240 nan 0.000 0.441 61 A N 1.042 123.920 122.820 0.096 0.000 1.902 61 A HA -0.118 4.201 4.320 -0.003 0.000 0.217 61 A C 2.585 180.165 177.584 -0.007 0.000 1.181 61 A CA 2.114 54.169 52.037 0.031 0.000 0.623 61 A CB -1.211 17.831 19.000 0.070 0.000 0.818 61 A HN 0.501 nan 8.150 nan 0.000 0.443 62 T N 0.502 115.085 114.554 0.049 0.000 2.788 62 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 62 T C 1.792 176.472 174.700 -0.033 0.000 1.044 62 T CA 1.498 63.626 62.100 0.046 0.000 1.139 62 T CB -0.373 68.574 68.868 0.132 0.000 0.867 62 T HN 0.359 nan 8.240 nan 0.000 0.454 63 L N 0.576 121.773 121.223 -0.044 0.000 2.027 63 L HA -0.078 4.260 4.340 -0.003 0.000 0.206 63 L C 2.684 179.514 176.870 -0.066 0.000 1.074 63 L CA 0.839 55.633 54.840 -0.075 0.000 0.745 63 L CB -0.696 41.320 42.059 -0.071 0.000 0.898 63 L HN 0.122 nan 8.230 nan 0.000 0.433 64 V N -0.098 119.776 119.914 -0.068 0.000 2.282 64 V HA -0.356 3.763 4.120 -0.003 0.000 0.249 64 V C 2.325 178.356 176.094 -0.104 0.000 1.057 64 V CA 2.203 64.453 62.300 -0.083 0.000 1.032 64 V CB -0.525 31.229 31.823 -0.115 0.000 0.645 64 V HN 0.535 nan 8.190 nan 0.000 0.447 65 D N -0.124 120.182 120.400 -0.155 0.000 2.084 65 D HA -0.185 4.454 4.640 -0.003 0.000 0.196 65 D C 2.114 178.414 176.300 0.000 0.000 0.985 65 D CA 1.419 55.329 54.000 -0.149 0.000 0.826 65 D CB -0.330 40.385 40.800 -0.142 0.000 0.978 65 D HN 0.375 nan 8.370 nan 0.000 0.456 66 N N 0.184 118.863 118.700 -0.035 0.000 2.106 66 N HA -0.114 4.624 4.740 -0.003 0.000 0.188 66 N C 1.907 177.410 175.510 -0.013 0.000 1.029 66 N CA 0.737 53.760 53.050 -0.044 0.000 0.848 66 N CB -0.015 38.372 38.487 -0.166 0.000 1.007 66 N HN 0.156 nan 8.380 nan 0.000 0.423 67 I N 1.321 121.877 120.570 -0.023 0.000 2.353 67 I HA -0.143 4.026 4.170 -0.003 0.000 0.248 67 I C 2.565 178.693 176.117 0.018 0.000 1.119 67 I CA 0.826 62.122 61.300 -0.007 0.000 1.417 67 I CB -1.654 36.331 38.000 -0.025 0.000 1.078 67 I HN 0.176 nan 8.210 nan 0.000 0.421 68 S N 0.098 115.827 115.700 0.049 0.000 2.368 68 S HA -0.162 4.306 4.470 -0.003 0.000 0.224 68 S C 2.042 176.685 174.600 0.071 0.000 1.029 68 S CA 1.720 59.970 58.200 0.084 0.000 0.988 68 S CB -1.103 62.206 63.200 0.183 0.000 0.838 68 S HN 0.392 nan 8.310 nan 0.000 0.462 69 T N 2.843 117.447 114.554 0.084 0.000 2.684 69 T HA -0.043 4.305 4.350 -0.003 0.000 0.267 69 T C 1.867 176.590 174.700 0.038 0.000 1.036 69 T CA 1.832 63.967 62.100 0.057 0.000 1.148 69 T CB -0.520 68.389 68.868 0.069 0.000 0.863 69 T HN 0.365 nan 8.240 nan 0.000 0.436 70 M N 0.879 120.504 119.600 0.042 0.000 2.082 70 M HA -0.182 4.296 4.480 -0.003 0.000 0.258 70 M C 2.805 179.116 176.300 0.018 0.000 1.069 70 M CA 1.905 57.227 55.300 0.037 0.000 1.102 70 M CB -0.586 32.039 32.600 0.043 0.000 1.336 70 M HN 0.344 nan 8.290 nan 0.000 0.404 71 A N 0.179 123.005 122.820 0.010 0.000 1.933 71 A HA -0.130 4.189 4.320 -0.003 0.000 0.218 71 A C 2.052 179.638 177.584 0.004 0.000 1.175 71 A CA 1.413 53.449 52.037 -0.002 0.000 0.628 71 A CB -0.835 18.160 19.000 -0.009 0.000 0.814 71 A HN 0.487 nan 8.150 nan 0.000 0.444 72 L N -0.681 120.545 121.223 0.006 0.000 2.156 72 L HA -0.065 4.274 4.340 -0.003 0.000 0.208 72 L C 2.328 179.196 176.870 -0.003 0.000 1.095 72 L CA 0.466 55.303 54.840 -0.004 0.000 0.770 72 L CB -0.376 41.671 42.059 -0.020 0.000 0.914 72 L HN 0.356 nan 8.230 nan 0.000 0.439 73 L N -1.035 120.190 121.223 0.005 0.000 2.131 73 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 73 L C 1.876 178.749 176.870 0.004 0.000 1.092 73 L CA 0.725 55.569 54.840 0.007 0.000 0.759 73 L CB -0.540 41.530 42.059 0.018 0.000 0.903 73 L HN 0.385 nan 8.230 nan 0.000 0.435 74 C N -0.227 119.075 119.300 0.004 0.000 2.454 74 C HA 0.123 4.582 4.460 -0.003 0.000 0.321 74 C C 1.311 176.301 174.990 0.002 0.000 1.299 74 C CA -0.233 58.786 59.018 0.001 0.000 1.683 74 C CB -1.422 26.317 27.740 -0.002 0.000 1.772 74 C HN 0.294 nan 8.230 nan 0.000 0.596 75 T N 0.110 114.665 114.554 0.001 0.000 2.927 75 T HA 0.133 4.482 4.350 -0.003 0.000 0.281 75 T C 1.105 175.805 174.700 -0.000 0.000 0.998 75 T CA -0.164 61.937 62.100 0.002 0.000 1.019 75 T CB 1.552 70.420 68.868 -0.000 0.000 1.061 75 T HN 0.249 nan 8.240 nan 0.000 0.518 76 E N 1.050 121.251 120.200 0.001 0.000 2.160 76 E HA -0.081 4.268 4.350 -0.003 0.000 0.195 76 E C 0.933 177.530 176.600 -0.004 0.000 0.991 76 E CA 1.155 57.554 56.400 -0.001 0.000 0.810 76 E CB 0.134 29.835 29.700 0.001 0.000 0.742 76 E HN 0.364 nan 8.360 nan 0.000 0.466 77 R N -1.001 119.495 120.500 -0.008 0.000 2.390 77 R HA 0.248 4.587 4.340 -0.003 0.000 0.291 77 R C 0.947 177.239 176.300 -0.014 0.000 1.070 77 R CA 0.499 56.590 56.100 -0.014 0.000 1.014 77 R CB 0.821 31.108 30.300 -0.022 0.000 1.007 77 R HN 0.218 nan 8.270 nan 0.000 0.466 78 G N 2.328 111.120 108.800 -0.014 0.000 2.813 78 G HA2 0.018 3.977 3.960 -0.003 0.000 0.209 78 G HA3 0.018 3.977 3.960 -0.003 0.000 0.209 78 G C 0.168 175.060 174.900 -0.013 0.000 1.150 78 G CA 0.215 45.309 45.100 -0.010 0.000 0.785 78 G HN 0.678 nan 8.290 nan 0.000 0.535 79 A N 1.442 124.247 122.820 -0.024 0.000 2.354 79 A HA 0.568 4.886 4.320 -0.003 0.000 0.281 79 A C -0.421 177.142 177.584 -0.035 0.000 1.174 79 A CA -1.161 50.856 52.037 -0.032 0.000 0.828 79 A CB 1.062 20.032 19.000 -0.050 0.000 1.099 79 A HN 0.121 nan 8.150 nan 0.000 0.516 80 P HA 0.005 nan 4.420 nan 0.000 0.218 80 P C 0.940 178.217 177.300 -0.038 0.000 1.149 80 P CA 1.466 64.557 63.100 -0.015 0.000 0.817 80 P CB -0.173 31.531 31.700 0.008 0.000 0.785 81 G N -0.077 108.694 108.800 -0.049 0.000 2.880 81 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.617 81 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.617 81 G C -0.361 174.522 174.900 -0.027 0.000 1.493 81 G CA -0.284 44.777 45.100 -0.066 0.000 0.916 81 G HN 0.452 nan 8.290 nan 0.000 0.553 82 V N -1.684 118.227 119.914 -0.005 0.000 2.547 82 V HA 0.856 4.975 4.120 -0.003 0.000 0.299 82 V C 0.778 176.875 176.094 0.004 0.000 1.040 82 V CA 0.001 62.314 62.300 0.021 0.000 0.913 82 V CB 1.537 33.386 31.823 0.043 0.000 0.992 82 V HN 1.519 nan 8.190 nan 0.000 0.449 83 S N 2.788 118.512 115.700 0.040 0.000 2.563 83 S HA 0.315 4.784 4.470 -0.003 0.000 0.284 83 S C 0.785 175.409 174.600 0.040 0.000 1.331 83 S CA -0.022 58.223 58.200 0.076 0.000 1.047 83 S CB 1.415 64.773 63.200 0.263 0.000 0.859 83 S HN 0.794 nan 8.310 nan 0.000 0.514 84 V N 1.052 120.979 119.914 0.022 0.000 3.029 84 V HA 0.280 4.399 4.120 -0.003 0.000 0.230 84 V C 0.011 176.132 176.094 0.045 0.000 1.254 84 V CA 0.487 62.794 62.300 0.012 0.000 1.276 84 V CB 0.180 31.991 31.823 -0.019 0.000 1.080 84 V HN 0.695 nan 8.190 nan 0.000 0.495 85 D N 0.285 120.731 120.400 0.077 0.000 2.936 85 D HA 0.490 5.129 4.640 -0.003 0.000 0.238 85 D C -1.292 175.117 176.300 0.182 0.000 1.248 85 D CA -0.060 54.000 54.000 0.100 0.000 0.903 85 D CB 2.638 43.487 40.800 0.082 0.000 1.544 85 D HN 0.103 nan 8.370 nan 0.000 0.543 86 M N 2.436 122.123 119.600 0.145 0.000 2.465 86 M HA 0.358 4.837 4.480 -0.003 0.000 0.316 86 M C -1.634 174.695 176.300 0.048 0.000 1.121 86 M CA -0.533 54.834 55.300 0.110 0.000 0.934 86 M CB 1.988 34.567 32.600 -0.035 0.000 1.692 86 M HN 0.366 nan 8.290 nan 0.000 0.444 87 N N 3.681 122.399 118.700 0.031 0.000 2.357 87 N HA 0.811 5.550 4.740 -0.003 0.000 0.284 87 N C -1.850 173.633 175.510 -0.045 0.000 1.236 87 N CA -0.730 52.324 53.050 0.005 0.000 0.774 87 N CB 1.671 40.169 38.487 0.019 0.000 1.534 87 N HN 0.587 nan 8.380 nan 0.000 0.478 88 I N -0.377 120.142 120.570 -0.085 0.000 2.692 88 I HA 0.400 4.569 4.170 -0.003 0.000 0.293 88 I C -0.940 175.015 176.117 -0.270 0.000 1.200 88 I CA -0.605 60.549 61.300 -0.242 0.000 1.036 88 I CB 2.640 40.400 38.000 -0.400 0.000 1.258 88 I HN 0.483 nan 8.210 nan 0.000 0.421 89 T N 4.125 118.498 114.554 -0.302 0.000 2.807 89 T HA 0.556 4.905 4.350 -0.003 0.000 0.279 89 T C -1.078 173.440 174.700 -0.303 0.000 0.993 89 T CA -0.434 61.559 62.100 -0.180 0.000 0.970 89 T CB 0.594 69.421 68.868 -0.070 0.000 0.950 89 T HN 0.199 nan 8.240 nan 0.000 0.441 90 Y N 2.421 122.717 120.300 -0.005 0.000 2.328 90 Y HA 0.450 4.998 4.550 -0.002 0.000 0.337 90 Y C 1.046 176.941 175.900 -0.007 0.000 1.008 90 Y CA -0.728 57.367 58.100 -0.008 0.000 1.129 90 Y CB 1.389 39.840 38.460 -0.015 0.000 1.185 90 Y HN 0.594 nan 8.280 nan 0.000 0.476 91 M N 0.777 120.449 119.600 0.119 0.000 2.532 91 M HA 0.143 4.621 4.480 -0.003 0.000 0.244 91 M C -0.270 176.063 176.300 0.055 0.000 1.390 91 M CA 0.271 55.610 55.300 0.066 0.000 1.132 91 M CB 0.934 33.552 32.600 0.029 0.000 1.466 91 M HN 0.592 nan 8.290 nan 0.000 0.550 92 S N 0.053 115.788 115.700 0.060 0.000 2.550 92 S HA 0.690 5.159 4.470 -0.003 0.000 0.270 92 S C -3.057 171.573 174.600 0.050 0.000 1.145 92 S CA -1.296 56.930 58.200 0.043 0.000 0.852 92 S CB 1.602 64.819 63.200 0.029 0.000 1.119 92 S HN -0.135 nan 8.310 nan 0.000 0.465 93 P HA 0.584 nan 4.420 nan 0.000 0.281 93 P C -1.016 176.302 177.300 0.029 0.000 1.249 93 P CA -0.387 62.732 63.100 0.032 0.000 0.810 93 P CB 0.907 32.615 31.700 0.014 0.000 1.008 94 A N 2.580 125.419 122.820 0.033 0.000 2.317 94 A HA 0.561 4.879 4.320 -0.003 0.000 0.327 94 A C -0.147 177.454 177.584 0.028 0.000 1.178 94 A CA -0.621 51.432 52.037 0.027 0.000 0.817 94 A CB 0.719 19.733 19.000 0.024 0.000 1.189 94 A HN 0.447 nan 8.150 nan 0.000 0.489 95 K N 1.065 121.480 120.400 0.026 0.000 2.203 95 K HA 0.426 4.744 4.320 -0.003 0.000 0.251 95 K C -0.623 175.998 176.600 0.035 0.000 0.944 95 K CA -0.935 55.369 56.287 0.028 0.000 0.829 95 K CB 1.915 34.428 32.500 0.022 0.000 1.125 95 K HN 0.650 nan 8.250 nan 0.000 0.430 96 L N 1.594 122.842 121.223 0.041 0.000 2.640 96 L HA -0.036 4.302 4.340 -0.003 0.000 0.280 96 L C 0.961 177.855 176.870 0.040 0.000 1.229 96 L CA 2.158 57.028 54.840 0.049 0.000 0.919 96 L CB -0.191 41.894 42.059 0.043 0.000 1.168 96 L HN 0.981 nan 8.230 nan 0.000 0.496 97 G N 2.379 111.206 108.800 0.046 0.000 2.234 97 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.235 97 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.235 97 G C 0.295 175.213 174.900 0.031 0.000 0.997 97 G CA 0.202 45.324 45.100 0.037 0.000 0.623 97 G HN 0.671 nan 8.290 nan 0.000 0.514 98 E N 1.178 121.395 120.200 0.028 0.000 2.349 98 E HA 0.400 4.748 4.350 -0.003 0.000 0.265 98 E C -0.720 175.889 176.600 0.015 0.000 1.064 98 E CA -0.465 55.946 56.400 0.019 0.000 0.886 98 E CB 0.766 30.476 29.700 0.017 0.000 1.036 98 E HN 0.311 nan 8.360 nan 0.000 0.413 99 D N 2.358 122.764 120.400 0.009 0.000 2.198 99 D HA 0.258 4.896 4.640 -0.003 0.000 0.245 99 D C -0.123 176.175 176.300 -0.005 0.000 1.079 99 D CA -0.190 53.811 54.000 0.002 0.000 0.854 99 D CB 1.120 41.922 40.800 0.004 0.000 1.148 99 D HN 0.325 nan 8.370 nan 0.000 0.456 100 I N -0.864 119.697 120.570 -0.017 0.000 2.648 100 I HA 0.604 4.773 4.170 -0.003 0.000 0.304 100 I C -0.640 175.464 176.117 -0.021 0.000 1.009 100 I CA -0.997 60.291 61.300 -0.019 0.000 1.114 100 I CB 2.139 40.121 38.000 -0.029 0.000 1.293 100 I HN 0.049 nan 8.210 nan 0.000 0.449 101 V N 6.412 126.316 119.914 -0.016 0.000 2.495 101 V HA 0.607 4.725 4.120 -0.003 0.000 0.298 101 V C -0.720 175.363 176.094 -0.018 0.000 1.031 101 V CA -0.488 61.803 62.300 -0.016 0.000 0.871 101 V CB 1.660 33.478 31.823 -0.008 0.000 0.988 101 V HN 0.693 nan 8.190 nan 0.000 0.432 102 I N 5.556 126.112 120.570 -0.024 0.000 2.355 102 I HA 0.484 4.652 4.170 -0.003 0.000 0.288 102 I C 0.124 176.224 176.117 -0.029 0.000 0.999 102 I CA 0.093 61.377 61.300 -0.027 0.000 1.163 102 I CB 1.865 39.843 38.000 -0.036 0.000 1.316 102 I HN 0.572 nan 8.210 nan 0.000 0.454 103 T N 5.654 120.196 114.554 -0.020 0.000 2.809 103 T HA 0.745 5.093 4.350 -0.003 0.000 0.296 103 T C -0.172 174.502 174.700 -0.044 0.000 1.015 103 T CA -0.601 61.473 62.100 -0.043 0.000 0.954 103 T CB 1.191 70.062 68.868 0.004 0.000 0.950 103 T HN 0.624 nan 8.240 nan 0.000 0.450 104 A N 3.618 126.365 122.820 -0.122 0.000 2.318 104 A HA 0.744 5.063 4.320 -0.003 0.000 0.324 104 A C -0.937 176.511 177.584 -0.226 0.000 1.170 104 A CA -0.684 51.305 52.037 -0.080 0.000 0.810 104 A CB 0.504 19.484 19.000 -0.034 0.000 1.198 104 A HN 0.930 nan 8.150 nan 0.000 0.484 105 H N 0.291 119.377 119.070 0.026 0.000 2.538 105 H HA 0.465 5.019 4.556 -0.002 0.000 0.353 105 H C -0.656 174.696 175.328 0.040 0.000 1.109 105 H CA -0.529 55.536 56.048 0.028 0.000 1.192 105 H CB 1.932 31.708 29.762 0.023 0.000 1.555 105 H HN 0.382 nan 8.280 nan 0.000 0.518 106 V N 5.481 125.483 119.914 0.146 0.000 2.405 106 V HA -0.011 4.108 4.120 -0.003 0.000 0.264 106 V C 1.188 177.362 176.094 0.133 0.000 1.048 106 V CA 0.150 62.521 62.300 0.118 0.000 0.966 106 V CB 0.085 31.953 31.823 0.076 0.000 1.015 106 V HN 0.762 nan 8.190 nan 0.000 0.477 107 L N 3.332 124.639 121.223 0.142 0.000 2.131 107 L HA 0.171 4.509 4.340 -0.003 0.000 0.206 107 L C 1.138 178.066 176.870 0.096 0.000 1.087 107 L CA 1.223 56.123 54.840 0.100 0.000 0.767 107 L CB -0.057 42.052 42.059 0.083 0.000 0.917 107 L HN 0.551 nan 8.230 nan 0.000 0.441 108 K N -0.155 120.354 120.400 0.181 0.000 2.572 108 K HA 0.252 4.570 4.320 -0.003 0.000 0.263 108 K C -1.764 174.995 176.600 0.265 0.000 0.932 108 K CA -0.486 55.919 56.287 0.196 0.000 0.838 108 K CB 2.129 34.722 32.500 0.154 0.000 1.366 108 K HN -0.150 nan 8.250 nan 0.000 0.425 109 Q N 2.220 122.115 119.800 0.157 0.000 2.303 109 Q HA 0.452 4.790 4.340 -0.003 0.000 0.267 109 Q C -0.703 175.344 176.000 0.079 0.000 1.011 109 Q CA -0.605 55.252 55.803 0.091 0.000 0.740 109 Q CB 1.641 30.401 28.738 0.036 0.000 1.250 109 Q HN 0.839 nan 8.270 nan 0.000 0.458 110 G N 1.912 110.762 108.800 0.083 0.000 2.641 110 G HA2 0.157 4.116 3.960 -0.003 0.000 0.239 110 G HA3 0.157 4.116 3.960 -0.003 0.000 0.239 110 G C 0.280 175.180 174.900 0.001 0.000 1.402 110 G CA -0.199 44.938 45.100 0.062 0.000 1.046 110 G HN 0.735 nan 8.290 nan 0.000 0.565 111 K N -2.214 118.182 120.400 -0.005 0.000 2.314 111 K HA 0.131 4.450 4.320 -0.003 0.000 0.198 111 K C 1.575 178.127 176.600 -0.081 0.000 1.045 111 K CA 1.468 57.734 56.287 -0.035 0.000 0.988 111 K CB 0.144 32.633 32.500 -0.018 0.000 0.783 111 K HN 0.297 nan 8.250 nan 0.000 0.484 112 T N 0.441 114.947 114.554 -0.079 0.000 3.018 112 T HA 0.296 4.644 4.350 -0.003 0.000 0.246 112 T C 0.337 174.905 174.700 -0.219 0.000 1.026 112 T CA -0.009 62.000 62.100 -0.152 0.000 1.081 112 T CB 0.183 69.040 68.868 -0.018 0.000 0.970 112 T HN -0.005 nan 8.240 nan 0.000 0.475 113 L N 0.820 121.945 121.223 -0.164 0.000 2.370 113 L HA 0.828 5.166 4.340 -0.003 0.000 0.266 113 L C -0.932 175.685 176.870 -0.421 0.000 1.002 113 L CA -1.269 53.375 54.840 -0.326 0.000 0.818 113 L CB 2.063 43.904 42.059 -0.364 0.000 1.325 113 L HN 0.061 nan 8.230 nan 0.000 0.418 114 A N 2.002 124.470 122.820 -0.586 0.000 2.386 114 A HA 0.902 5.220 4.320 -0.003 0.000 0.311 114 A C -1.482 175.713 177.584 -0.648 0.000 1.068 114 A CA -0.335 51.440 52.037 -0.436 0.000 0.743 114 A CB 1.015 19.883 19.000 -0.221 0.000 1.258 114 A HN 0.463 nan 8.150 nan 0.000 0.429 115 F N 0.935 120.866 119.950 -0.030 0.000 2.507 115 F HA 0.687 5.213 4.527 -0.001 0.000 0.325 115 F C 0.697 176.499 175.800 0.002 0.000 1.116 115 F CA -0.272 57.718 58.000 -0.018 0.000 0.930 115 F CB 2.733 41.730 39.000 -0.004 0.000 1.146 115 F HN 0.634 nan 8.300 nan 0.000 0.447 116 T N -1.386 113.272 114.554 0.172 0.000 2.906 116 T HA 0.753 5.102 4.350 -0.003 0.000 0.295 116 T C -0.905 173.886 174.700 0.151 0.000 1.075 116 T CA -0.904 61.281 62.100 0.141 0.000 1.005 116 T CB 1.906 70.837 68.868 0.105 0.000 1.136 116 T HN 0.581 nan 8.240 nan 0.000 0.498 117 S N 0.220 116.004 115.700 0.140 0.000 2.568 117 S HA 0.783 5.252 4.470 -0.003 0.000 0.293 117 S C -1.490 173.177 174.600 0.113 0.000 1.089 117 S CA -0.582 57.687 58.200 0.115 0.000 0.945 117 S CB 1.377 64.635 63.200 0.097 0.000 1.077 117 S HN 0.843 nan 8.310 nan 0.000 0.485 118 V N 3.835 123.792 119.914 0.071 0.000 2.668 118 V HA 0.468 4.586 4.120 -0.003 0.000 0.304 118 V C -1.474 174.633 176.094 0.021 0.000 1.071 118 V CA -0.878 61.449 62.300 0.044 0.000 0.894 118 V CB 2.134 33.965 31.823 0.013 0.000 1.008 118 V HN 0.882 nan 8.190 nan 0.000 0.425 119 D N 4.214 124.633 120.400 0.033 0.000 2.192 119 D HA 0.635 5.273 4.640 -0.003 0.000 0.246 119 D C -0.757 175.541 176.300 -0.003 0.000 1.042 119 D CA -0.336 53.670 54.000 0.011 0.000 0.847 119 D CB 2.591 43.409 40.800 0.030 0.000 1.186 119 D HN 0.190 nan 8.370 nan 0.000 0.461 120 L N 1.663 122.875 121.223 -0.018 0.000 2.287 120 L HA 0.385 4.723 4.340 -0.003 0.000 0.287 120 L C 0.736 177.602 176.870 -0.007 0.000 1.022 120 L CA -0.403 54.427 54.840 -0.016 0.000 0.814 120 L CB 1.525 43.571 42.059 -0.022 0.000 1.217 120 L HN 0.369 nan 8.230 nan 0.000 0.420 121 T N -0.610 113.942 114.554 -0.003 0.000 2.887 121 T HA 0.401 4.750 4.350 -0.003 0.000 0.288 121 T C -0.104 174.597 174.700 0.001 0.000 1.021 121 T CA -0.925 61.176 62.100 0.002 0.000 1.000 121 T CB 1.390 70.262 68.868 0.006 0.000 1.034 121 T HN 0.387 nan 8.240 nan 0.000 0.467 122 N N 2.266 120.968 118.700 0.005 0.000 2.438 122 N HA 0.034 4.773 4.740 -0.003 0.000 0.267 122 N C 1.000 176.513 175.510 0.005 0.000 1.222 122 N CA 0.038 53.091 53.050 0.005 0.000 0.930 122 N CB 1.145 39.638 38.487 0.009 0.000 1.083 122 N HN 0.842 nan 8.380 nan 0.000 0.476 123 K N 3.438 123.839 120.400 0.003 0.000 2.147 123 K HA -0.129 4.190 4.320 -0.003 0.000 0.205 123 K C 1.417 178.020 176.600 0.005 0.000 1.049 123 K CA 1.285 57.574 56.287 0.003 0.000 0.936 123 K CB 0.034 32.535 32.500 0.002 0.000 0.722 123 K HN 0.624 nan 8.250 nan 0.000 0.446 124 A N 0.497 123.320 122.820 0.006 0.000 1.872 124 A HA -0.121 4.198 4.320 -0.003 0.000 0.214 124 A C 2.105 179.693 177.584 0.006 0.000 1.187 124 A CA 2.137 54.178 52.037 0.006 0.000 0.614 124 A CB -0.783 18.221 19.000 0.007 0.000 0.826 124 A HN 0.560 nan 8.150 nan 0.000 0.442 125 T N -5.007 109.551 114.554 0.007 0.000 3.044 125 T HA 0.401 4.750 4.350 -0.003 0.000 0.250 125 T C 1.437 176.141 174.700 0.007 0.000 1.081 125 T CA 1.132 63.236 62.100 0.007 0.000 1.040 125 T CB 0.190 69.063 68.868 0.007 0.000 0.962 125 T HN 1.734 nan 8.240 nan 0.000 0.506 126 G N 1.448 110.252 108.800 0.007 0.000 2.168 126 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.263 126 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.263 126 G C -0.049 174.855 174.900 0.007 0.000 0.977 126 G CA 0.337 45.442 45.100 0.007 0.000 0.659 126 G HN 0.666 nan 8.290 nan 0.000 0.533 127 K N -0.184 120.220 120.400 0.007 0.000 2.201 127 K HA 0.547 4.866 4.320 -0.003 0.000 0.278 127 K C 0.306 176.911 176.600 0.008 0.000 1.027 127 K CA -1.020 55.272 56.287 0.008 0.000 0.909 127 K CB 1.268 33.773 32.500 0.008 0.000 1.062 127 K HN 0.068 nan 8.250 nan 0.000 0.465 128 L N 4.437 125.664 121.223 0.006 0.000 2.499 128 L HA 0.009 4.347 4.340 -0.003 0.000 0.273 128 L C 0.714 177.589 176.870 0.008 0.000 1.195 128 L CA 0.894 55.737 54.840 0.004 0.000 0.882 128 L CB 0.296 42.355 42.059 -0.001 0.000 1.133 128 L HN 0.710 nan 8.230 nan 0.000 0.483 129 I N 3.564 124.139 120.570 0.008 0.000 2.494 129 I HA 0.199 4.368 4.170 -0.003 0.000 0.250 129 I C 0.712 176.839 176.117 0.017 0.000 1.112 129 I CA 0.799 62.114 61.300 0.024 0.000 1.438 129 I CB -0.037 37.980 38.000 0.028 0.000 1.111 129 I HN 0.735 nan 8.210 nan 0.000 0.431 130 A N 0.197 122.997 122.820 -0.032 0.000 2.597 130 A HA 0.609 4.928 4.320 -0.003 0.000 0.292 130 A C -1.331 176.188 177.584 -0.109 0.000 1.057 130 A CA -0.442 51.524 52.037 -0.119 0.000 0.674 130 A CB 1.328 20.198 19.000 -0.216 0.000 1.278 130 A HN 0.104 nan 8.150 nan 0.000 0.416 131 Q N 0.857 120.573 119.800 -0.141 0.000 2.323 131 Q HA 0.606 4.944 4.340 -0.003 0.000 0.271 131 Q C -0.461 175.469 176.000 -0.117 0.000 1.048 131 Q CA -0.424 55.324 55.803 -0.092 0.000 0.792 131 Q CB 2.100 30.807 28.738 -0.050 0.000 1.280 131 Q HN 1.410 nan 8.270 nan 0.000 0.441 132 G N 2.910 111.663 108.800 -0.079 0.000 2.448 132 G HA2 0.597 4.555 3.960 -0.003 0.000 0.324 132 G HA3 0.597 4.555 3.960 -0.003 0.000 0.324 132 G C -1.424 173.479 174.900 0.004 0.000 1.203 132 G CA -0.599 44.461 45.100 -0.067 0.000 0.954 132 G HN 0.563 nan 8.290 nan 0.000 0.480 133 R N -0.153 120.366 120.500 0.032 0.000 2.637 133 R HA 0.512 4.851 4.340 -0.003 0.000 0.291 133 R C -1.618 174.782 176.300 0.168 0.000 0.963 133 R CA -0.863 55.295 56.100 0.097 0.000 0.901 133 R CB 1.690 32.041 30.300 0.085 0.000 1.160 133 R HN 0.627 nan 8.270 nan 0.000 0.457 134 H N 1.207 120.309 119.070 0.054 0.000 3.240 134 H HA 0.282 4.837 4.556 -0.003 0.000 0.326 134 H C -1.498 173.849 175.328 0.031 0.000 1.015 134 H CA -0.318 55.750 56.048 0.034 0.000 1.504 134 H CB 1.402 31.173 29.762 0.016 0.000 1.754 134 H HN 0.464 nan 8.280 nan 0.000 0.505 135 T N 5.968 120.509 114.554 -0.022 0.000 2.771 135 T HA 0.436 4.785 4.350 -0.003 0.000 0.291 135 T C -0.257 174.237 174.700 -0.343 0.000 0.954 135 T CA -0.670 61.314 62.100 -0.194 0.000 1.045 135 T CB 0.558 69.401 68.868 -0.041 0.000 0.917 135 T HN 0.428 nan 8.240 nan 0.000 0.484 136 K N 1.889 122.038 120.400 -0.419 0.000 2.371 136 K HA 0.358 4.676 4.320 -0.003 0.000 0.251 136 K C -0.956 175.519 176.600 -0.210 0.000 0.934 136 K CA -0.994 55.105 56.287 -0.313 0.000 0.798 136 K CB 2.035 34.325 32.500 -0.350 0.000 1.204 136 K HN 0.613 nan 8.250 nan 0.000 0.427 137 H N 2.631 121.587 119.070 -0.191 0.000 2.552 137 H HA 0.310 4.864 4.556 -0.003 0.000 0.311 137 H C -0.820 174.440 175.328 -0.112 0.000 1.071 137 H CA -0.361 55.599 56.048 -0.145 0.000 1.307 137 H CB 0.415 30.119 29.762 -0.096 0.000 1.416 137 H HN 0.346 nan 8.280 nan 0.000 0.464 138 L N 4.817 125.733 121.223 -0.513 0.000 2.379 138 L HA 0.498 4.836 4.340 -0.003 0.000 0.269 138 L C 1.119 177.742 176.870 -0.411 0.000 1.084 138 L CA -0.273 54.354 54.840 -0.356 0.000 0.802 138 L CB 1.108 43.021 42.059 -0.244 0.000 1.175 138 L HN 1.028 nan 8.230 nan 0.000 0.448 139 G N 0.000 108.682 108.800 -0.197 0.000 5.446 139 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 139 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 139 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925