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 3hvx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVC AASVRKFNQL ATEIDNTVVL SISADLPFAQ SRFSGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 3 Q N -0.343 119.424 119.800 -0.055 0.000 2.458 3 Q HA 0.782 5.113 4.340 -0.016 0.000 0.282 3 Q C -1.409 174.547 176.000 -0.073 0.000 1.106 3 Q CA -0.858 54.910 55.803 -0.060 0.000 0.814 3 Q CB 2.508 31.206 28.738 -0.066 0.000 1.425 3 Q HN 0.747 nan 8.270 nan 0.000 0.437 4 T N 0.989 115.493 114.554 -0.084 0.000 2.840 4 T HA 0.563 4.904 4.350 -0.016 0.000 0.287 4 T C -0.606 173.968 174.700 -0.211 0.000 0.991 4 T CA -0.595 61.419 62.100 -0.143 0.000 0.964 4 T CB 0.954 69.749 68.868 -0.122 0.000 0.954 4 T HN 0.458 nan 8.240 nan 0.000 0.438 5 V N 1.314 121.060 119.914 -0.280 0.000 3.229 5 V HA 0.806 4.916 4.120 -0.016 0.000 0.310 5 V C -1.216 174.505 176.094 -0.622 0.000 1.206 5 V CA -1.010 61.110 62.300 -0.301 0.000 1.051 5 V CB 1.607 33.367 31.823 -0.105 0.000 1.183 5 V HN 0.899 nan 8.190 nan 0.000 0.466 6 H N 0.050 119.151 119.070 0.052 0.000 2.637 6 H HA 0.779 5.325 4.556 -0.016 0.000 0.363 6 H C -1.621 173.807 175.328 0.167 0.000 1.131 6 H CA -0.240 55.855 56.048 0.078 0.000 1.183 6 H CB 2.015 31.797 29.762 0.034 0.000 1.637 6 H HN 0.783 nan 8.280 nan 0.000 0.531 7 F N 2.020 122.015 119.950 0.075 0.000 2.617 7 F HA 0.233 4.797 4.527 0.061 0.000 0.325 7 F C -0.385 175.442 175.800 0.046 0.000 1.179 7 F CA -0.629 57.398 58.000 0.044 0.000 0.965 7 F CB 1.200 40.207 39.000 0.012 0.000 1.232 7 F HN 0.747 nan 8.300 nan 0.000 0.461 8 Q N 4.138 123.588 119.800 -0.584 0.000 2.475 8 Q HA -0.181 4.150 4.340 -0.016 0.000 0.280 8 Q C 1.055 176.962 176.000 -0.156 0.000 1.234 8 Q CA 1.193 56.741 55.803 -0.426 0.000 0.873 8 Q CB -1.488 26.910 28.738 -0.568 0.000 1.256 8 Q HN 1.568 nan 8.270 nan 0.000 0.475 9 G N -0.680 108.085 108.800 -0.058 0.000 2.203 9 G HA2 -0.332 3.619 3.960 -0.016 0.000 0.263 9 G HA3 -0.332 3.619 3.960 -0.016 0.000 0.263 9 G C -0.243 174.699 174.900 0.070 0.000 1.012 9 G CA 0.454 45.555 45.100 0.001 0.000 0.749 9 G HN 0.372 nan 8.290 nan 0.000 0.512 10 N N 0.597 119.360 118.700 0.105 0.000 2.321 10 N HA 0.565 5.295 4.740 -0.016 0.000 0.299 10 N C -2.502 173.104 175.510 0.161 0.000 1.048 10 N CA -1.760 51.361 53.050 0.119 0.000 0.836 10 N CB 2.319 40.853 38.487 0.078 0.000 1.269 10 N HN 0.022 nan 8.380 nan 0.000 0.486 11 P HA 0.113 nan 4.420 nan 0.000 0.271 11 P C -0.693 176.570 177.300 -0.061 0.000 1.218 11 P CA -0.148 62.924 63.100 -0.046 0.000 0.780 11 P CB 0.820 32.517 31.700 -0.005 0.000 0.901 12 V N 2.961 122.785 119.914 -0.150 0.000 2.531 12 V HA 0.259 4.370 4.120 -0.016 0.000 0.301 12 V C 0.273 176.305 176.094 -0.104 0.000 1.034 12 V CA -0.418 61.835 62.300 -0.079 0.000 0.865 12 V CB 1.972 33.767 31.823 -0.047 0.000 0.995 12 V HN 0.475 nan 8.190 nan 0.000 0.424 13 T N 4.599 119.112 114.554 -0.068 0.000 2.794 13 T HA 0.456 4.797 4.350 -0.016 0.000 0.296 13 T C -0.158 174.504 174.700 -0.064 0.000 0.949 13 T CA -0.139 61.922 62.100 -0.064 0.000 1.101 13 T CB 0.973 69.814 68.868 -0.044 0.000 0.905 13 T HN 0.395 nan 8.240 nan 0.000 0.516 14 V N 3.128 123.001 119.914 -0.069 0.000 2.384 14 V HA 0.630 4.740 4.120 -0.016 0.000 0.287 14 V C 0.666 176.724 176.094 -0.061 0.000 1.020 14 V CA -1.341 60.919 62.300 -0.067 0.000 0.850 14 V CB 1.120 32.898 31.823 -0.074 0.000 0.987 14 V HN 1.101 nan 8.190 nan 0.000 0.436 15 A N 5.018 127.804 122.820 -0.056 0.000 2.492 15 A HA 0.393 4.704 4.320 -0.016 0.000 0.236 15 A C 1.012 178.559 177.584 -0.062 0.000 1.078 15 A CA 0.198 52.203 52.037 -0.053 0.000 0.773 15 A CB -0.251 18.721 19.000 -0.047 0.000 1.023 15 A HN 1.091 nan 8.150 nan 0.000 0.504 16 N N -0.718 117.948 118.700 -0.057 0.000 1.189 16 N HA -0.196 4.534 4.740 -0.016 0.000 0.105 16 N C -0.083 175.384 175.510 -0.071 0.000 0.794 16 N CA 1.462 54.474 53.050 -0.063 0.000 0.837 16 N CB -1.170 37.275 38.487 -0.070 0.000 0.971 16 N HN 0.838 nan 8.380 nan 0.000 0.657 17 S N -0.117 115.533 115.700 -0.084 0.000 2.547 17 S HA 0.548 5.009 4.470 -0.016 0.000 0.281 17 S C -0.010 174.522 174.600 -0.113 0.000 1.118 17 S CA -0.695 57.452 58.200 -0.090 0.000 0.947 17 S CB 2.203 65.354 63.200 -0.082 0.000 1.053 17 S HN 0.502 nan 8.310 nan 0.000 0.482 18 I N 3.674 124.178 120.570 -0.110 0.000 2.752 18 I HA 0.149 4.310 4.170 -0.016 0.000 0.287 18 I C -2.203 173.830 176.117 -0.140 0.000 1.188 18 I CA -1.788 59.439 61.300 -0.122 0.000 1.427 18 I CB 0.857 38.791 38.000 -0.110 0.000 1.365 18 I HN 0.343 nan 8.210 nan 0.000 0.585 19 P HA -0.015 nan 4.420 nan 0.000 0.264 19 P C -1.280 175.947 177.300 -0.123 0.000 1.183 19 P CA 0.033 63.028 63.100 -0.175 0.000 0.763 19 P CB 0.352 31.925 31.700 -0.213 0.000 0.807 20 Q N 1.460 121.199 119.800 -0.102 0.000 2.221 20 Q HA 0.493 4.824 4.340 -0.016 0.000 0.242 20 Q C 0.114 176.080 176.000 -0.057 0.000 0.940 20 Q CA -0.749 55.005 55.803 -0.082 0.000 0.896 20 Q CB 0.992 29.690 28.738 -0.067 0.000 1.226 20 Q HN 0.505 nan 8.270 nan 0.000 0.463 21 A N 0.336 123.130 122.820 -0.043 0.000 2.566 21 A HA 0.375 4.685 4.320 -0.016 0.000 0.245 21 A C 1.158 178.743 177.584 0.001 0.000 1.056 21 A CA 1.068 53.104 52.037 -0.003 0.000 0.757 21 A CB -0.724 18.286 19.000 0.017 0.000 0.979 21 A HN 1.011 nan 8.150 nan 0.000 0.508 22 G N 1.455 110.263 108.800 0.013 0.000 2.175 22 G HA2 -0.131 3.820 3.960 -0.016 0.000 0.244 22 G HA3 -0.131 3.820 3.960 -0.016 0.000 0.244 22 G C 0.494 175.393 174.900 -0.001 0.000 0.982 22 G CA 0.793 45.899 45.100 0.010 0.000 0.641 22 G HN 2.172 nan 8.290 nan 0.000 0.527 23 S N -0.298 115.395 115.700 -0.011 0.000 2.687 23 S HA 0.776 5.237 4.470 -0.016 0.000 0.283 23 S C 0.015 174.607 174.600 -0.014 0.000 1.170 23 S CA -0.732 57.453 58.200 -0.024 0.000 1.008 23 S CB 2.220 65.388 63.200 -0.053 0.000 1.026 23 S HN 0.197 nan 8.310 nan 0.000 0.541 24 K N 1.190 121.580 120.400 -0.017 0.000 2.205 24 K HA 0.508 4.819 4.320 -0.016 0.000 0.279 24 K C 0.144 176.738 176.600 -0.010 0.000 1.027 24 K CA -0.271 56.017 56.287 0.001 0.000 0.932 24 K CB 1.345 33.847 32.500 0.003 0.000 1.032 24 K HN 0.842 nan 8.250 nan 0.000 0.466 25 A N 3.778 126.619 122.820 0.035 0.000 2.440 25 A HA 0.132 4.443 4.320 -0.016 0.000 0.251 25 A C 0.055 177.700 177.584 0.100 0.000 1.089 25 A CA -0.152 51.928 52.037 0.071 0.000 0.779 25 A CB 0.212 19.343 19.000 0.218 0.000 1.022 25 A HN 0.690 nan 8.150 nan 0.000 0.492 26 Q N 0.674 120.529 119.800 0.091 0.000 2.260 26 Q HA 0.400 4.731 4.340 -0.016 0.000 0.242 26 Q C 0.556 176.768 176.000 0.354 0.000 0.932 26 Q CA -0.243 55.661 55.803 0.168 0.000 0.891 26 Q CB 1.001 29.799 28.738 0.101 0.000 1.222 26 Q HN 0.867 nan 8.270 nan 0.000 0.453 27 T N -0.442 114.224 114.554 0.188 0.000 2.932 27 T HA 0.362 4.702 4.350 -0.016 0.000 0.312 27 T C -0.345 174.508 174.700 0.255 0.000 1.071 27 T CA -0.319 61.831 62.100 0.084 0.000 1.128 27 T CB 0.041 68.925 68.868 0.027 0.000 0.984 27 T HN 0.434 nan 8.240 nan 0.000 0.549 28 F N -1.579 118.482 119.950 0.185 0.000 2.668 28 F HA 0.728 5.254 4.527 -0.003 0.000 0.309 28 F C -0.903 174.935 175.800 0.063 0.000 1.117 28 F CA -1.278 56.821 58.000 0.165 0.000 0.951 28 F CB 1.101 40.261 39.000 0.267 0.000 1.323 28 F HN 0.584 nan 8.300 nan 0.000 0.451 29 T N 3.368 118.120 114.554 0.330 0.000 2.807 29 T HA 0.801 5.141 4.350 -0.016 0.000 0.279 29 T C -0.667 174.113 174.700 0.135 0.000 0.993 29 T CA -0.494 61.720 62.100 0.190 0.000 0.970 29 T CB 1.341 70.251 68.868 0.070 0.000 0.950 29 T HN 0.634 nan 8.240 nan 0.000 0.441 30 L N 1.638 122.911 121.223 0.083 0.000 2.322 30 L HA 0.753 5.084 4.340 -0.016 0.000 0.252 30 L C -0.979 175.880 176.870 -0.017 0.000 1.055 30 L CA -1.386 53.422 54.840 -0.054 0.000 0.849 30 L CB 2.082 44.029 42.059 -0.187 0.000 1.446 30 L HN 0.290 nan 8.230 nan 0.000 0.416 31 V N 0.764 120.663 119.914 -0.024 0.000 2.417 31 V HA 0.638 4.749 4.120 -0.016 0.000 0.291 31 V C 0.376 176.486 176.094 0.026 0.000 1.024 31 V CA -0.517 61.796 62.300 0.022 0.000 0.861 31 V CB 1.374 33.253 31.823 0.093 0.000 0.985 31 V HN 0.857 nan 8.190 nan 0.000 0.436 32 A N 4.614 127.451 122.820 0.027 0.000 2.250 32 A HA 0.418 4.728 4.320 -0.016 0.000 0.283 32 A C 1.310 178.892 177.584 -0.004 0.000 1.206 32 A CA -0.079 51.974 52.037 0.026 0.000 0.840 32 A CB 0.287 19.312 19.000 0.042 0.000 1.220 32 A HN 0.966 nan 8.150 nan 0.000 0.505 33 K N -0.471 119.931 120.400 0.003 0.000 2.362 33 K HA -0.112 4.199 4.320 -0.016 0.000 0.200 33 K C -0.045 176.551 176.600 -0.008 0.000 1.046 33 K CA 1.612 57.892 56.287 -0.013 0.000 0.952 33 K CB -0.127 32.386 32.500 0.022 0.000 0.753 33 K HN 0.648 nan 8.250 nan 0.000 0.466 34 D N 1.359 121.766 120.400 0.012 0.000 2.424 34 D HA 0.043 4.674 4.640 -0.016 0.000 0.220 34 D C 0.652 176.970 176.300 0.030 0.000 1.150 34 D CA -0.336 53.684 54.000 0.034 0.000 0.831 34 D CB -0.170 40.653 40.800 0.039 0.000 0.981 34 D HN 0.313 nan 8.370 nan 0.000 0.500 35 L N -0.497 120.726 121.223 0.000 0.000 4.937 35 L HA -0.231 4.100 4.340 -0.016 0.000 0.422 35 L C 0.270 177.162 176.870 0.038 0.000 1.059 35 L CA 0.636 55.489 54.840 0.022 0.000 1.111 35 L CB -2.546 39.542 42.059 0.048 0.000 2.033 35 L HN 0.268 nan 8.230 nan 0.000 0.708 36 S N -0.686 115.031 115.700 0.027 0.000 2.592 36 S HA 0.454 4.915 4.470 -0.016 0.000 0.271 36 S C 0.134 174.743 174.600 0.016 0.000 1.326 36 S CA -0.894 57.318 58.200 0.020 0.000 1.024 36 S CB 1.708 64.916 63.200 0.014 0.000 0.921 36 S HN 0.131 nan 8.310 nan 0.000 0.527 37 D N 0.725 121.128 120.400 0.005 0.000 2.313 37 D HA 0.544 5.175 4.640 -0.016 0.000 0.247 37 D C -0.362 175.939 176.300 0.002 0.000 1.094 37 D CA -0.199 53.801 54.000 0.001 0.000 0.925 37 D CB 1.439 42.233 40.800 -0.009 0.000 1.188 37 D HN 0.377 nan 8.370 nan 0.000 0.430 38 V N 0.625 120.550 119.914 0.018 0.000 2.925 38 V HA 0.482 4.592 4.120 -0.016 0.000 0.311 38 V C 0.231 176.339 176.094 0.024 0.000 1.104 38 V CA -0.799 61.507 62.300 0.010 0.000 0.954 38 V CB 2.256 34.123 31.823 0.072 0.000 1.022 38 V HN 0.774 nan 8.190 nan 0.000 0.427 39 T N 0.616 115.130 114.554 -0.066 0.000 2.950 39 T HA 0.520 4.861 4.350 -0.016 0.000 0.288 39 T C 0.678 175.244 174.700 -0.223 0.000 1.035 39 T CA -0.544 61.477 62.100 -0.131 0.000 1.028 39 T CB 1.623 70.404 68.868 -0.144 0.000 1.109 39 T HN 0.395 nan 8.240 nan 0.000 0.514 40 L N 1.729 122.620 121.223 -0.552 0.000 2.191 40 L HA 0.195 4.525 4.340 -0.016 0.000 0.212 40 L C 2.412 179.198 176.870 -0.141 0.000 1.103 40 L CA 2.348 56.920 54.840 -0.446 0.000 0.769 40 L CB -1.322 40.244 42.059 -0.820 0.000 0.908 40 L HN 0.988 nan 8.230 nan 0.000 0.438 41 G N -1.278 107.408 108.800 -0.190 0.000 2.432 41 G HA2 -0.368 3.583 3.960 -0.016 0.000 0.219 41 G HA3 -0.368 3.583 3.960 -0.016 0.000 0.219 41 G C 1.455 176.236 174.900 -0.198 0.000 1.135 41 G CA 0.782 45.799 45.100 -0.139 0.000 0.767 41 G HN 0.498 nan 8.290 nan 0.000 0.550 42 Q N -0.146 119.441 119.800 -0.356 0.000 2.217 42 Q HA -0.124 4.207 4.340 -0.016 0.000 0.209 42 Q C 1.205 176.796 176.000 -0.682 0.000 0.988 42 Q CA 1.339 56.789 55.803 -0.588 0.000 0.878 42 Q CB -0.387 27.800 28.738 -0.918 0.000 0.909 42 Q HN 0.517 nan 8.270 nan 0.000 0.424 43 F N -0.060 119.871 119.950 -0.032 0.000 2.639 43 F HA 0.471 4.990 4.527 -0.013 0.000 0.300 43 F C 0.579 176.374 175.800 -0.007 0.000 1.109 43 F CA -0.346 57.648 58.000 -0.010 0.000 1.335 43 F CB -0.684 38.320 39.000 0.006 0.000 1.014 43 F HN -0.026 nan 8.300 nan 0.000 0.537 44 A N 0.474 123.323 122.820 0.048 0.000 2.584 44 A HA 0.358 4.668 4.320 -0.016 0.000 0.239 44 A C 1.605 179.220 177.584 0.052 0.000 1.043 44 A CA 1.135 53.196 52.037 0.039 0.000 0.756 44 A CB -0.717 18.279 19.000 -0.007 0.000 0.963 44 A HN 1.069 nan 8.150 nan 0.000 0.511 45 G N 1.939 110.773 108.800 0.057 0.000 2.232 45 G HA2 -0.200 3.751 3.960 -0.016 0.000 0.226 45 G HA3 -0.200 3.751 3.960 -0.016 0.000 0.226 45 G C 0.313 175.249 174.900 0.061 0.000 0.996 45 G CA 0.535 45.663 45.100 0.048 0.000 0.626 45 G HN 0.857 nan 8.290 nan 0.000 0.509 46 K N 0.163 120.617 120.400 0.089 0.000 2.139 46 K HA 0.682 4.993 4.320 -0.016 0.000 0.243 46 K C 0.130 176.777 176.600 0.078 0.000 0.983 46 K CA -0.917 55.422 56.287 0.087 0.000 0.890 46 K CB 1.031 33.605 32.500 0.123 0.000 1.090 46 K HN 0.098 nan 8.250 nan 0.000 0.445 47 R N 1.325 121.859 120.500 0.057 0.000 2.410 47 R HA 0.184 4.515 4.340 -0.016 0.000 0.288 47 R C -0.854 175.470 176.300 0.039 0.000 1.051 47 R CA -0.262 55.871 56.100 0.055 0.000 1.021 47 R CB 0.547 30.874 30.300 0.044 0.000 1.032 47 R HN 0.322 nan 8.270 nan 0.000 0.481 48 K N 0.987 121.419 120.400 0.054 0.000 2.345 48 K HA 0.430 4.741 4.320 -0.016 0.000 0.255 48 K C -1.240 175.402 176.600 0.071 0.000 0.934 48 K CA -0.632 55.668 56.287 0.021 0.000 0.801 48 K CB 2.202 34.722 32.500 0.032 0.000 1.137 48 K HN 0.155 nan 8.250 nan 0.000 0.424 49 V N 4.540 124.490 119.914 0.060 0.000 2.328 49 V HA 0.318 4.429 4.120 -0.016 0.000 0.278 49 V C -0.481 175.689 176.094 0.127 0.000 1.021 49 V CA -0.844 61.538 62.300 0.137 0.000 0.838 49 V CB 0.603 32.540 31.823 0.190 0.000 0.999 49 V HN 0.597 nan 8.190 nan 0.000 0.447 50 L N 4.568 125.873 121.223 0.136 0.000 2.278 50 L HA 0.474 4.805 4.340 -0.016 0.000 0.287 50 L C 0.144 177.062 176.870 0.081 0.000 1.072 50 L CA -0.169 54.726 54.840 0.092 0.000 0.819 50 L CB 0.600 42.715 42.059 0.093 0.000 1.176 50 L HN 0.515 nan 8.230 nan 0.000 0.435 51 N N 4.825 123.566 118.700 0.067 0.000 2.558 51 N HA 0.452 5.183 4.740 -0.016 0.000 0.242 51 N C -0.968 174.395 175.510 -0.244 0.000 0.979 51 N CA -0.258 52.764 53.050 -0.048 0.000 0.931 51 N CB 0.766 39.345 38.487 0.153 0.000 1.122 51 N HN 0.459 nan 8.380 nan 0.000 0.508 52 I N 3.829 124.162 120.570 -0.394 0.000 2.362 52 I HA 0.395 4.555 4.170 -0.016 0.000 0.289 52 I C -0.692 175.173 176.117 -0.419 0.000 0.994 52 I CA -0.634 60.514 61.300 -0.253 0.000 1.158 52 I CB 0.644 38.596 38.000 -0.081 0.000 1.315 52 I HN 0.250 nan 8.210 nan 0.000 0.451 53 F N 6.664 126.599 119.950 -0.025 0.000 2.546 53 F HA 0.458 4.913 4.527 -0.120 0.000 0.320 53 F C -1.796 173.963 175.800 -0.069 0.000 1.076 53 F CA -1.998 55.969 58.000 -0.054 0.000 0.928 53 F CB 1.113 40.060 39.000 -0.088 0.000 1.189 53 F HN 0.243 nan 8.300 nan 0.000 0.465 54 P HA -0.044 nan 4.420 nan 0.000 0.216 54 P C -0.151 177.146 177.300 -0.005 0.000 1.153 54 P CA 1.050 64.152 63.100 0.003 0.000 0.844 54 P CB 0.401 32.060 31.700 -0.068 0.000 0.787 55 S N -2.675 113.022 115.700 -0.005 0.000 2.547 55 S HA 0.379 4.840 4.470 -0.016 0.000 0.270 55 S C -0.089 174.373 174.600 -0.231 0.000 1.150 55 S CA -0.524 57.620 58.200 -0.093 0.000 0.850 55 S CB 0.502 63.645 63.200 -0.095 0.000 1.118 55 S HN -0.240 nan 8.310 nan 0.000 0.461 56 I N 2.167 122.484 120.570 -0.420 0.000 3.728 56 I HA 0.324 4.484 4.170 -0.016 0.000 0.307 56 I C 1.058 176.813 176.117 -0.603 0.000 1.276 56 I CA 0.686 61.482 61.300 -0.840 0.000 1.285 56 I CB 0.167 37.541 38.000 -1.043 0.000 1.038 56 I HN 0.606 nan 8.210 nan 0.000 0.445 57 D N -0.625 119.604 120.400 -0.285 0.000 2.349 57 D HA 0.154 4.784 4.640 -0.016 0.000 0.214 57 D C 0.213 176.472 176.300 -0.068 0.000 1.063 57 D CA 0.547 54.467 54.000 -0.133 0.000 0.847 57 D CB 0.614 41.365 40.800 -0.081 0.000 0.933 57 D HN 0.050 nan 8.370 nan 0.000 0.513 58 T N -1.709 112.799 114.554 -0.077 0.000 3.032 58 T HA 0.449 4.790 4.350 -0.016 0.000 0.312 58 T C 0.268 174.971 174.700 0.005 0.000 1.078 58 T CA -0.026 62.065 62.100 -0.016 0.000 1.028 58 T CB 1.414 70.282 68.868 -0.001 0.000 1.091 58 T HN 0.045 nan 8.240 nan 0.000 0.457 59 G N 2.097 110.922 108.800 0.042 0.000 2.341 59 G HA2 -0.110 3.841 3.960 -0.016 0.000 0.292 59 G HA3 -0.110 3.841 3.960 -0.016 0.000 0.292 59 G C 0.048 174.992 174.900 0.074 0.000 1.021 59 G CA 0.718 45.859 45.100 0.068 0.000 0.905 59 G HN 1.144 nan 8.290 nan 0.000 0.508 60 V N -0.774 119.178 119.914 0.063 0.000 2.841 60 V HA 0.684 4.795 4.120 -0.016 0.000 0.310 60 V C 0.062 176.256 176.094 0.166 0.000 1.090 60 V CA -0.581 61.779 62.300 0.099 0.000 0.930 60 V CB 2.040 33.852 31.823 -0.020 0.000 1.014 60 V HN 0.878 nan 8.190 nan 0.000 0.425 61 C N 6.378 125.796 119.300 0.196 0.000 2.239 61 C HA 0.733 5.184 4.460 -0.016 0.000 0.325 61 C C 1.733 176.843 174.990 0.199 0.000 1.231 61 C CA 0.049 59.173 59.018 0.177 0.000 1.652 61 C CB 0.000 27.819 27.740 0.132 0.000 2.284 61 C HN 1.193 nan 8.230 nan 0.000 0.499 62 A N 4.765 127.669 122.820 0.141 0.000 1.908 62 A HA -0.014 4.297 4.320 -0.016 0.000 0.218 62 A C 2.333 179.858 177.584 -0.099 0.000 1.181 62 A CA 2.209 54.153 52.037 -0.154 0.000 0.627 62 A CB -0.812 17.918 19.000 -0.451 0.000 0.818 62 A HN 1.372 nan 8.150 nan 0.000 0.445 63 A N -0.608 122.193 122.820 -0.031 0.000 1.940 63 A HA -0.090 4.220 4.320 -0.016 0.000 0.219 63 A C 2.425 180.035 177.584 0.044 0.000 1.176 63 A CA 2.198 54.231 52.037 -0.007 0.000 0.631 63 A CB -0.757 18.247 19.000 0.006 0.000 0.814 63 A HN 0.483 nan 8.150 nan 0.000 0.446 64 S N -0.615 115.144 115.700 0.097 0.000 2.395 64 S HA -0.058 4.403 4.470 -0.016 0.000 0.225 64 S C 1.853 176.571 174.600 0.196 0.000 1.027 64 S CA 1.119 59.410 58.200 0.151 0.000 0.965 64 S CB -0.324 62.989 63.200 0.187 0.000 0.812 64 S HN 0.344 nan 8.310 nan 0.000 0.482 65 V N 1.986 122.035 119.914 0.226 0.000 2.295 65 V HA -0.168 3.943 4.120 -0.016 0.000 0.246 65 V C 2.533 178.725 176.094 0.164 0.000 1.049 65 V CA 1.680 64.145 62.300 0.275 0.000 1.024 65 V CB -0.619 31.429 31.823 0.375 0.000 0.648 65 V HN 0.233 nan 8.190 nan 0.000 0.447 66 R N 0.614 121.148 120.500 0.056 0.000 2.083 66 R HA -0.192 4.138 4.340 -0.016 0.000 0.237 66 R C 2.274 178.577 176.300 0.004 0.000 1.137 66 R CA 1.867 57.968 56.100 0.000 0.000 0.951 66 R CB -0.651 29.620 30.300 -0.047 0.000 0.851 66 R HN 0.514 nan 8.270 nan 0.000 0.434 67 K N -0.239 120.179 120.400 0.029 0.000 2.063 67 K HA -0.155 4.156 4.320 -0.016 0.000 0.208 67 K C 1.818 178.415 176.600 -0.005 0.000 1.048 67 K CA 1.609 57.906 56.287 0.017 0.000 0.928 67 K CB -0.599 31.930 32.500 0.047 0.000 0.713 67 K HN 0.167 nan 8.250 nan 0.000 0.442 68 F N 1.514 121.365 119.950 -0.166 0.000 2.075 68 F HA -0.169 4.353 4.527 -0.007 0.000 0.297 68 F C 1.586 177.263 175.800 -0.205 0.000 1.113 68 F CA 1.766 59.577 58.000 -0.316 0.000 1.218 68 F CB -0.616 37.902 39.000 -0.804 0.000 0.984 68 F HN 0.124 nan 8.300 nan 0.000 0.472 69 N N 0.672 119.236 118.700 -0.226 0.000 2.091 69 N HA -0.280 4.451 4.740 -0.016 0.000 0.193 69 N C 1.820 177.170 175.510 -0.267 0.000 1.021 69 N CA 1.743 54.641 53.050 -0.254 0.000 0.862 69 N CB -0.801 37.658 38.487 -0.046 0.000 1.018 69 N HN 0.506 nan 8.380 nan 0.000 0.429 70 Q N 0.860 120.550 119.800 -0.183 0.000 2.050 70 Q HA 0.008 4.338 4.340 -0.016 0.000 0.202 70 Q C 2.020 177.912 176.000 -0.180 0.000 0.980 70 Q CA 1.305 57.023 55.803 -0.142 0.000 0.840 70 Q CB -0.442 28.244 28.738 -0.087 0.000 0.898 70 Q HN 0.414 nan 8.270 nan 0.000 0.424 71 L N 0.008 121.096 121.223 -0.225 0.000 2.046 71 L HA -0.108 4.222 4.340 -0.016 0.000 0.208 71 L C 2.530 179.234 176.870 -0.276 0.000 1.077 71 L CA 1.053 55.766 54.840 -0.212 0.000 0.747 71 L CB -0.839 41.120 42.059 -0.166 0.000 0.896 71 L HN 0.369 nan 8.230 nan 0.000 0.432 72 A N 0.333 122.860 122.820 -0.489 0.000 1.877 72 A HA -0.204 4.107 4.320 -0.016 0.000 0.216 72 A C 2.409 179.840 177.584 -0.256 0.000 1.186 72 A CA 2.277 54.036 52.037 -0.462 0.000 0.620 72 A CB -1.006 17.513 19.000 -0.801 0.000 0.822 72 A HN 0.514 nan 8.150 nan 0.000 0.443 73 T N -2.298 112.119 114.554 -0.229 0.000 3.055 73 T HA 0.015 4.356 4.350 -0.016 0.000 0.265 73 T C 1.370 176.010 174.700 -0.099 0.000 1.111 73 T CA 1.226 63.244 62.100 -0.137 0.000 1.118 73 T CB -0.197 68.604 68.868 -0.112 0.000 0.909 73 T HN 0.602 nan 8.240 nan 0.000 0.501 74 E N 0.501 120.635 120.200 -0.109 0.000 2.358 74 E HA 0.171 4.511 4.350 -0.016 0.000 0.195 74 E C 0.164 176.726 176.600 -0.064 0.000 1.010 74 E CA 0.030 56.384 56.400 -0.076 0.000 0.856 74 E CB -0.097 29.558 29.700 -0.075 0.000 0.795 74 E HN 0.613 nan 8.360 nan 0.000 0.504 75 I N 1.981 122.506 120.570 -0.076 0.000 2.529 75 I HA -0.030 4.130 4.170 -0.016 0.000 0.284 75 I C 0.450 176.544 176.117 -0.038 0.000 1.082 75 I CA -0.485 60.783 61.300 -0.053 0.000 1.406 75 I CB 0.493 38.459 38.000 -0.057 0.000 1.405 75 I HN -0.088 nan 8.210 nan 0.000 0.548 76 D N 5.279 125.664 120.400 -0.024 0.000 2.443 76 D HA -0.064 4.567 4.640 -0.016 0.000 0.239 76 D C 0.625 176.921 176.300 -0.007 0.000 1.136 76 D CA 0.607 54.599 54.000 -0.014 0.000 0.879 76 D CB 0.351 41.147 40.800 -0.008 0.000 1.195 76 D HN 0.576 nan 8.370 nan 0.000 0.443 77 N N 1.357 120.057 118.700 -0.000 0.000 2.754 77 N HA -0.185 4.546 4.740 -0.016 0.000 0.248 77 N C -1.484 174.034 175.510 0.012 0.000 1.093 77 N CA 1.155 54.212 53.050 0.012 0.000 0.699 77 N CB -1.159 37.338 38.487 0.017 0.000 1.016 77 N HN 0.337 nan 8.380 nan 0.000 0.552 78 T N -0.222 114.329 114.554 -0.004 0.000 2.841 78 T HA 0.679 5.020 4.350 -0.016 0.000 0.283 78 T C -0.212 174.467 174.700 -0.035 0.000 1.000 78 T CA -0.181 61.907 62.100 -0.020 0.000 0.977 78 T CB 1.943 70.784 68.868 -0.045 0.000 0.979 78 T HN 0.442 nan 8.240 nan 0.000 0.446 79 V N 0.664 120.545 119.914 -0.056 0.000 2.656 79 V HA 0.867 4.978 4.120 -0.016 0.000 0.307 79 V C -0.649 175.366 176.094 -0.132 0.000 1.051 79 V CA -0.907 61.326 62.300 -0.112 0.000 0.893 79 V CB 1.695 33.397 31.823 -0.203 0.000 0.999 79 V HN 0.604 nan 8.190 nan 0.000 0.426 80 V N 5.812 125.661 119.914 -0.108 0.000 2.394 80 V HA 0.483 4.594 4.120 -0.016 0.000 0.282 80 V C -0.047 176.009 176.094 -0.065 0.000 1.031 80 V CA -0.428 61.844 62.300 -0.046 0.000 0.881 80 V CB 1.391 33.211 31.823 -0.004 0.000 0.982 80 V HN 0.803 nan 8.190 nan 0.000 0.451 81 L N 4.106 125.299 121.223 -0.050 0.000 2.294 81 L HA 0.468 4.798 4.340 -0.016 0.000 0.283 81 L C 0.244 177.136 176.870 0.036 0.000 1.015 81 L CA -0.058 54.746 54.840 -0.060 0.000 0.831 81 L CB 1.743 43.732 42.059 -0.117 0.000 1.217 81 L HN 0.640 nan 8.230 nan 0.000 0.420 82 S N 5.385 121.135 115.700 0.083 0.000 2.423 82 S HA 0.594 5.054 4.470 -0.016 0.000 0.317 82 S C -0.414 174.266 174.600 0.134 0.000 1.065 82 S CA -0.469 57.851 58.200 0.201 0.000 1.111 82 S CB -0.035 63.311 63.200 0.244 0.000 0.968 82 S HN 0.429 nan 8.310 nan 0.000 0.474 83 I N 4.434 125.085 120.570 0.134 0.000 2.433 83 I HA 0.543 4.703 4.170 -0.016 0.000 0.292 83 I C 0.106 176.284 176.117 0.101 0.000 1.001 83 I CA -0.393 60.908 61.300 0.001 0.000 1.119 83 I CB 2.049 39.947 38.000 -0.170 0.000 1.289 83 I HN 0.726 nan 8.210 nan 0.000 0.438 84 S N 3.761 119.481 115.700 0.033 0.000 2.672 84 S HA 0.658 5.119 4.470 -0.016 0.000 0.271 84 S C -0.076 174.535 174.600 0.020 0.000 1.171 84 S CA -0.215 58.016 58.200 0.052 0.000 0.817 84 S CB 1.615 64.834 63.200 0.031 0.000 1.150 84 S HN 0.635 nan 8.310 nan 0.000 0.478 85 A N 0.117 122.952 122.820 0.025 0.000 2.275 85 A HA 0.302 4.612 4.320 -0.016 0.000 0.212 85 A C 0.273 177.872 177.584 0.025 0.000 1.201 85 A CA -0.130 51.933 52.037 0.043 0.000 0.843 85 A CB -0.711 18.313 19.000 0.040 0.000 0.873 85 A HN 0.757 nan 8.150 nan 0.000 0.492 86 D N 0.498 120.885 120.400 -0.021 0.000 2.449 86 D HA 0.172 4.803 4.640 -0.016 0.000 0.236 86 D C 0.223 176.476 176.300 -0.078 0.000 1.149 86 D CA 0.375 54.342 54.000 -0.056 0.000 0.878 86 D CB 0.796 41.539 40.800 -0.095 0.000 1.198 86 D HN 0.240 nan 8.370 nan 0.000 0.446 87 L N 2.626 123.764 121.223 -0.143 0.000 2.467 87 L HA 0.032 4.362 4.340 -0.016 0.000 0.270 87 L C -1.170 175.518 176.870 -0.302 0.000 1.205 87 L CA -1.383 53.256 54.840 -0.335 0.000 0.828 87 L CB -0.016 41.812 42.059 -0.385 0.000 1.101 87 L HN 0.170 nan 8.230 nan 0.000 0.479 88 P HA -0.183 nan 4.420 nan 0.000 0.217 88 P C 1.324 178.455 177.300 -0.281 0.000 1.148 88 P CA 1.572 64.457 63.100 -0.359 0.000 0.828 88 P CB 0.076 31.514 31.700 -0.437 0.000 0.783 89 F N -0.182 119.716 119.950 -0.087 0.000 2.161 89 F HA -0.171 4.346 4.527 -0.016 0.000 0.300 89 F C 2.457 178.233 175.800 -0.040 0.000 1.089 89 F CA 0.919 58.883 58.000 -0.060 0.000 1.282 89 F CB -1.216 37.736 39.000 -0.079 0.000 1.010 89 F HN -0.083 nan 8.300 nan 0.000 0.485 90 A N -0.179 122.702 122.820 0.103 0.000 1.929 90 A HA -0.164 4.147 4.320 -0.016 0.000 0.216 90 A C 2.114 179.724 177.584 0.043 0.000 1.176 90 A CA 1.105 53.175 52.037 0.054 0.000 0.628 90 A CB -0.706 18.294 19.000 -0.001 0.000 0.816 90 A HN 0.410 nan 8.150 nan 0.000 0.444 91 Q N -0.190 119.613 119.800 0.005 0.000 2.170 91 Q HA -0.099 4.232 4.340 -0.016 0.000 0.203 91 Q C 2.153 178.213 176.000 0.100 0.000 0.976 91 Q CA 1.615 57.436 55.803 0.030 0.000 0.858 91 Q CB -0.123 28.608 28.738 -0.012 0.000 0.907 91 Q HN 0.617 nan 8.270 nan 0.000 0.433 92 S N -0.072 115.675 115.700 0.079 0.000 2.461 92 S HA 0.013 4.473 4.470 -0.016 0.000 0.228 92 S C 1.600 176.252 174.600 0.087 0.000 1.005 92 S CA 0.409 58.658 58.200 0.083 0.000 0.942 92 S CB 0.095 63.347 63.200 0.087 0.000 0.776 92 S HN 0.279 nan 8.310 nan 0.000 0.514 93 R N 0.061 120.623 120.500 0.103 0.000 2.062 93 R HA 0.053 4.383 4.340 -0.016 0.000 0.229 93 R C 1.984 178.356 176.300 0.119 0.000 1.128 93 R CA 1.182 57.336 56.100 0.091 0.000 0.960 93 R CB -0.400 29.951 30.300 0.085 0.000 0.855 93 R HN 0.410 nan 8.270 nan 0.000 0.432 94 F N 1.335 121.270 119.950 -0.024 0.000 2.202 94 F HA -0.182 4.365 4.527 0.034 0.000 0.301 94 F C 2.077 177.856 175.800 -0.034 0.000 1.082 94 F CA 1.426 59.401 58.000 -0.042 0.000 1.313 94 F CB -0.033 38.920 39.000 -0.079 0.000 1.024 94 F HN -0.132 nan 8.300 nan 0.000 0.495 95 S N -0.221 115.511 115.700 0.053 0.000 2.395 95 S HA 0.271 4.731 4.470 -0.016 0.000 0.225 95 S C 1.012 175.563 174.600 -0.082 0.000 1.027 95 S CA 0.646 58.820 58.200 -0.044 0.000 0.965 95 S CB -0.939 62.287 63.200 0.044 0.000 0.812 95 S HN 0.862 nan 8.310 nan 0.000 0.482 96 G N 0.522 109.298 108.800 -0.041 0.000 2.829 96 G HA2 -0.014 3.937 3.960 -0.016 0.000 0.628 96 G HA3 -0.014 3.937 3.960 -0.016 0.000 0.628 96 G C 0.459 175.348 174.900 -0.018 0.000 1.412 96 G CA -0.362 44.715 45.100 -0.037 0.000 0.864 96 G HN 0.691 nan 8.290 nan 0.000 0.544 97 A N -0.894 121.917 122.820 -0.015 0.000 2.235 97 A HA 0.363 4.674 4.320 -0.016 0.000 0.208 97 A C 1.621 179.198 177.584 -0.013 0.000 1.172 97 A CA 2.059 54.091 52.037 -0.007 0.000 0.786 97 A CB -0.078 18.919 19.000 -0.005 0.000 0.804 97 A HN 0.559 nan 8.150 nan 0.000 0.479 98 E N -0.271 119.914 120.200 -0.025 0.000 2.583 98 E HA 0.126 4.467 4.350 -0.016 0.000 0.213 98 E C 0.749 177.327 176.600 -0.036 0.000 0.989 98 E CA 0.043 56.426 56.400 -0.029 0.000 0.991 98 E CB 0.399 30.078 29.700 -0.034 0.000 1.040 98 E HN 0.444 nan 8.360 nan 0.000 0.481 99 G N 1.881 110.660 108.800 -0.036 0.000 2.225 99 G HA2 0.134 4.084 3.960 -0.016 0.000 0.245 99 G HA3 0.134 4.084 3.960 -0.016 0.000 0.245 99 G C 0.414 175.303 174.900 -0.018 0.000 1.249 99 G CA -0.113 44.968 45.100 -0.031 0.000 0.919 99 G HN -0.000 nan 8.290 nan 0.000 0.486 100 L N 2.084 123.293 121.223 -0.023 0.000 2.456 100 L HA 0.065 4.395 4.340 -0.016 0.000 0.266 100 L C 1.078 177.943 176.870 -0.008 0.000 1.258 100 L CA -0.316 54.512 54.840 -0.020 0.000 0.823 100 L CB -0.042 41.998 42.059 -0.032 0.000 1.100 100 L HN 0.406 nan 8.230 nan 0.000 0.531 101 N N 1.362 120.058 118.700 -0.006 0.000 2.415 101 N HA 0.021 4.752 4.740 -0.016 0.000 0.248 101 N C 0.365 175.875 175.510 -0.000 0.000 1.271 101 N CA -0.027 53.026 53.050 0.005 0.000 0.913 101 N CB -0.100 38.391 38.487 0.006 0.000 1.129 101 N HN 0.582 nan 8.380 nan 0.000 0.444 102 N N -1.825 116.885 118.700 0.017 0.000 2.713 102 N HA -0.171 4.559 4.740 -0.016 0.000 0.251 102 N C -1.190 174.307 175.510 -0.022 0.000 1.117 102 N CA 0.514 53.567 53.050 0.006 0.000 0.770 102 N CB -1.055 37.426 38.487 -0.010 0.000 1.137 102 N HN 0.197 nan 8.380 nan 0.000 0.566 103 V N 2.136 122.047 119.914 -0.004 0.000 2.326 103 V HA 0.392 4.503 4.120 -0.016 0.000 0.281 103 V C 0.187 176.296 176.094 0.025 0.000 1.015 103 V CA -0.583 61.718 62.300 0.001 0.000 0.823 103 V CB 1.751 33.581 31.823 0.012 0.000 1.009 103 V HN 0.009 nan 8.190 nan 0.000 0.436 104 I N 4.368 124.947 120.570 0.014 0.000 2.321 104 I HA 0.327 4.487 4.170 -0.016 0.000 0.291 104 I C 0.858 177.004 176.117 0.047 0.000 0.998 104 I CA -0.150 61.181 61.300 0.051 0.000 1.227 104 I CB 1.764 39.821 38.000 0.094 0.000 1.368 104 I HN 0.655 nan 8.210 nan 0.000 0.466 105 T N 5.890 120.479 114.554 0.058 0.000 2.884 105 T HA 0.680 5.021 4.350 -0.016 0.000 0.298 105 T C -0.276 174.440 174.700 0.026 0.000 0.998 105 T CA -0.554 61.575 62.100 0.049 0.000 1.124 105 T CB 1.116 70.015 68.868 0.052 0.000 0.931 105 T HN 0.410 nan 8.240 nan 0.000 0.531 106 L N 2.399 123.618 121.223 -0.005 0.000 2.464 106 L HA 0.555 4.885 4.340 -0.016 0.000 0.266 106 L C -0.061 176.764 176.870 -0.076 0.000 0.965 106 L CA -0.918 53.897 54.840 -0.043 0.000 0.833 106 L CB 2.418 44.426 42.059 -0.084 0.000 1.296 106 L HN 0.813 nan 8.230 nan 0.000 0.405 107 S N -0.074 115.603 115.700 -0.040 0.000 2.537 107 S HA 0.472 4.933 4.470 -0.016 0.000 0.301 107 S C 0.624 175.218 174.600 -0.011 0.000 1.092 107 S CA -0.129 58.080 58.200 0.014 0.000 1.048 107 S CB 1.557 64.830 63.200 0.122 0.000 1.053 107 S HN 0.729 nan 8.310 nan 0.000 0.501 108 T N 1.644 116.198 114.554 0.002 0.000 3.145 108 T HA 0.142 4.482 4.350 -0.016 0.000 0.255 108 T C 1.266 175.960 174.700 -0.010 0.000 1.039 108 T CA -0.081 61.995 62.100 -0.041 0.000 0.928 108 T CB -0.807 68.067 68.868 0.010 0.000 1.029 108 T HN 0.685 nan 8.240 nan 0.000 0.554 109 F N 2.586 122.505 119.950 -0.051 0.000 2.293 109 F HA 0.174 4.687 4.527 -0.023 0.000 0.300 109 F C 1.745 177.535 175.800 -0.016 0.000 1.086 109 F CA 0.321 58.303 58.000 -0.031 0.000 1.375 109 F CB -0.283 38.692 39.000 -0.041 0.000 1.045 109 F HN 0.209 nan 8.300 nan 0.000 0.516 110 R N 0.221 120.101 120.500 -1.033 0.000 2.652 110 R HA 0.335 4.666 4.340 -0.016 0.000 0.372 110 R C -0.673 175.428 176.300 -0.331 0.000 1.104 110 R CA -0.262 55.445 56.100 -0.655 0.000 1.072 110 R CB -0.618 29.198 30.300 -0.808 0.000 1.367 110 R HN 0.139 nan 8.270 nan 0.000 0.577 111 N N 0.784 119.356 118.700 -0.213 0.000 2.664 111 N HA 0.135 4.866 4.740 -0.016 0.000 0.287 111 N C 0.124 175.643 175.510 0.015 0.000 1.869 111 N CA 0.061 53.064 53.050 -0.078 0.000 0.832 111 N CB 1.702 40.146 38.487 -0.072 0.000 1.293 111 N HN 0.295 nan 8.380 nan 0.000 0.498 112 A N 0.921 123.744 122.820 0.004 0.000 2.076 112 A HA -0.200 4.110 4.320 -0.016 0.000 0.220 112 A C 2.090 179.711 177.584 0.062 0.000 1.160 112 A CA 1.326 53.385 52.037 0.037 0.000 0.653 112 A CB -0.117 18.892 19.000 0.014 0.000 0.801 112 A HN 0.462 nan 8.150 nan 0.000 0.455 113 E N -0.329 119.913 120.200 0.068 0.000 2.153 113 E HA -0.245 4.096 4.350 -0.016 0.000 0.194 113 E C 1.794 178.464 176.600 0.116 0.000 0.988 113 E CA 1.464 57.910 56.400 0.076 0.000 0.811 113 E CB -0.887 28.859 29.700 0.077 0.000 0.746 113 E HN 0.641 nan 8.360 nan 0.000 0.466 114 F N 2.133 122.092 119.950 0.016 0.000 2.126 114 F HA -0.117 4.391 4.527 -0.031 0.000 0.299 114 F C 2.151 177.963 175.800 0.020 0.000 1.096 114 F CA 1.445 59.446 58.000 0.002 0.000 1.255 114 F CB -0.218 38.674 39.000 -0.179 0.000 0.997 114 F HN -0.072 nan 8.300 nan 0.000 0.479 115 L N -0.086 121.084 121.223 -0.088 0.000 2.201 115 L HA -0.165 4.165 4.340 -0.016 0.000 0.212 115 L C 2.544 179.316 176.870 -0.162 0.000 1.105 115 L CA 0.645 55.373 54.840 -0.186 0.000 0.775 115 L CB -0.757 41.302 42.059 0.000 0.000 0.913 115 L HN 0.224 nan 8.230 nan 0.000 0.440 116 Q N 0.098 119.845 119.800 -0.088 0.000 2.020 116 Q HA -0.077 4.253 4.340 -0.016 0.000 0.198 116 Q C 2.539 178.489 176.000 -0.084 0.000 0.974 116 Q CA 1.615 57.378 55.803 -0.066 0.000 0.829 116 Q CB -0.452 28.268 28.738 -0.029 0.000 0.894 116 Q HN 0.472 nan 8.270 nan 0.000 0.433 117 A N 0.131 122.916 122.820 -0.059 0.000 1.917 117 A HA -0.194 4.117 4.320 -0.016 0.000 0.219 117 A C 1.441 178.916 177.584 -0.181 0.000 1.182 117 A CA 1.426 53.430 52.037 -0.054 0.000 0.633 117 A CB -0.805 18.253 19.000 0.096 0.000 0.819 117 A HN 0.418 nan 8.150 nan 0.000 0.448 118 Y N -0.781 119.282 120.300 -0.395 0.000 2.493 118 Y HA 0.365 4.905 4.550 -0.016 0.000 0.275 118 Y C 1.609 177.332 175.900 -0.295 0.000 1.183 118 Y CA 0.233 58.090 58.100 -0.405 0.000 1.258 118 Y CB 0.091 38.097 38.460 -0.756 0.000 1.108 118 Y HN 0.461 nan 8.280 nan 0.000 0.521 119 G N 0.869 109.581 108.800 -0.146 0.000 2.221 119 G HA2 -0.285 3.666 3.960 -0.016 0.000 0.265 119 G HA3 -0.285 3.666 3.960 -0.016 0.000 0.265 119 G C 0.382 175.221 174.900 -0.102 0.000 1.041 119 G CA 0.727 45.756 45.100 -0.118 0.000 0.807 119 G HN 0.629 nan 8.290 nan 0.000 0.502 120 V N -4.274 115.574 119.914 -0.110 0.000 3.199 120 V HA 0.802 4.912 4.120 -0.016 0.000 0.331 120 V C 0.889 176.940 176.094 -0.071 0.000 1.446 120 V CA 0.402 62.648 62.300 -0.089 0.000 1.120 120 V CB 0.319 32.091 31.823 -0.085 0.000 1.051 120 V HN 1.601 nan 8.190 nan 0.000 0.495 121 A N 1.474 124.253 122.820 -0.069 0.000 2.343 121 A HA 0.706 5.017 4.320 -0.016 0.000 0.305 121 A C 0.081 177.636 177.584 -0.049 0.000 1.308 121 A CA -0.329 51.679 52.037 -0.048 0.000 0.949 121 A CB -0.273 18.702 19.000 -0.041 0.000 1.148 121 A HN 0.541 nan 8.150 nan 0.000 0.545 122 I N 2.436 122.975 120.570 -0.051 0.000 2.598 122 I HA 0.066 4.226 4.170 -0.016 0.000 0.284 122 I C 1.322 177.412 176.117 -0.045 0.000 1.140 122 I CA 0.349 61.614 61.300 -0.058 0.000 1.420 122 I CB 1.309 39.263 38.000 -0.076 0.000 1.387 122 I HN 0.748 nan 8.210 nan 0.000 0.553 123 A N 4.797 127.592 122.820 -0.042 0.000 2.288 123 A HA 0.157 4.468 4.320 -0.016 0.000 0.216 123 A C 0.152 177.721 177.584 -0.026 0.000 1.199 123 A CA 0.233 52.251 52.037 -0.031 0.000 0.891 123 A CB -0.100 18.881 19.000 -0.031 0.000 0.923 123 A HN 0.802 nan 8.150 nan 0.000 0.500 124 D N -3.457 116.926 120.400 -0.028 0.000 2.752 124 D HA 0.506 5.136 4.640 -0.016 0.000 0.313 124 D C 0.539 176.832 176.300 -0.013 0.000 1.225 124 D CA 0.070 54.060 54.000 -0.017 0.000 0.976 124 D CB 0.095 40.888 40.800 -0.012 0.000 1.443 124 D HN 1.054 nan 8.370 nan 0.000 0.515 125 G N -0.393 108.409 108.800 0.003 0.000 2.749 125 G HA2 -0.166 3.785 3.960 -0.016 0.000 0.242 125 G HA3 -0.166 3.785 3.960 -0.016 0.000 0.242 125 G C -1.528 173.378 174.900 0.010 0.000 1.364 125 G CA -0.035 45.078 45.100 0.022 0.000 0.888 125 G HN 0.643 nan 8.290 nan 0.000 0.566 126 P HA -0.014 nan 4.420 nan 0.000 0.220 126 P C 1.766 179.037 177.300 -0.048 0.000 1.148 126 P CA 1.317 64.427 63.100 0.017 0.000 0.803 126 P CB -0.033 31.718 31.700 0.083 0.000 0.782 127 L N -0.952 120.203 121.223 -0.113 0.000 2.612 127 L HA 0.131 4.462 4.340 -0.016 0.000 0.230 127 L C 1.365 178.176 176.870 -0.098 0.000 1.140 127 L CA -0.231 54.507 54.840 -0.170 0.000 0.896 127 L CB -0.693 41.171 42.059 -0.324 0.000 1.065 127 L HN -0.054 nan 8.230 nan 0.000 0.447 128 K N 1.444 121.809 120.400 -0.060 0.000 2.511 128 K HA 0.081 4.392 4.320 -0.016 0.000 0.280 128 K C 1.131 177.712 176.600 -0.031 0.000 1.008 128 K CA 1.082 57.346 56.287 -0.039 0.000 1.050 128 K CB 0.302 32.789 32.500 -0.023 0.000 0.889 128 K HN 0.274 nan 8.250 nan 0.000 0.484 129 G N 3.056 111.840 108.800 -0.026 0.000 2.194 129 G HA2 -0.226 3.725 3.960 -0.016 0.000 0.236 129 G HA3 -0.226 3.725 3.960 -0.016 0.000 0.236 129 G C -0.021 174.872 174.900 -0.011 0.000 0.987 129 G CA 0.123 45.216 45.100 -0.011 0.000 0.635 129 G HN 0.498 nan 8.290 nan 0.000 0.520 130 L N 0.612 121.816 121.223 -0.032 0.000 2.365 130 L HA 0.831 5.161 4.340 -0.016 0.000 0.267 130 L C 0.959 177.812 176.870 -0.029 0.000 1.033 130 L CA -0.719 54.102 54.840 -0.032 0.000 0.802 130 L CB 1.579 43.600 42.059 -0.064 0.000 1.267 130 L HN 0.257 nan 8.230 nan 0.000 0.457 131 A N 0.771 123.585 122.820 -0.011 0.000 2.354 131 A HA 0.674 4.985 4.320 -0.016 0.000 0.269 131 A C 0.173 177.734 177.584 -0.038 0.000 1.109 131 A CA -0.266 51.766 52.037 -0.008 0.000 0.800 131 A CB 0.690 19.711 19.000 0.035 0.000 1.045 131 A HN 0.771 nan 8.150 nan 0.000 0.489 132 A N 1.520 124.308 122.820 -0.054 0.000 2.386 132 A HA 0.518 4.829 4.320 -0.016 0.000 0.246 132 A C 0.694 178.234 177.584 -0.072 0.000 1.089 132 A CA -0.252 51.744 52.037 -0.068 0.000 0.790 132 A CB 0.012 18.969 19.000 -0.072 0.000 1.042 132 A HN 0.902 nan 8.150 nan 0.000 0.497 133 R N -0.085 120.368 120.500 -0.080 0.000 2.267 133 R HA 0.543 4.873 4.340 -0.016 0.000 0.319 133 R C -0.399 175.819 176.300 -0.137 0.000 1.067 133 R CA 1.125 57.152 56.100 -0.121 0.000 0.936 133 R CB 0.065 30.308 30.300 -0.095 0.000 1.006 133 R HN 1.118 nan 8.270 nan 0.000 0.452 134 A N 2.992 125.706 122.820 -0.176 0.000 2.604 134 A HA 0.628 4.938 4.320 -0.016 0.000 0.295 134 A C -1.705 175.798 177.584 -0.135 0.000 1.067 134 A CA -0.710 51.246 52.037 -0.135 0.000 0.683 134 A CB 1.823 20.768 19.000 -0.092 0.000 1.281 134 A HN 0.440 nan 8.150 nan 0.000 0.407 135 V N 1.024 120.893 119.914 -0.075 0.000 2.588 135 V HA 0.645 4.755 4.120 -0.016 0.000 0.304 135 V C -0.811 175.315 176.094 0.054 0.000 1.042 135 V CA -0.508 61.800 62.300 0.014 0.000 0.877 135 V CB 1.743 33.619 31.823 0.089 0.000 0.996 135 V HN 0.806 nan 8.190 nan 0.000 0.425 136 V N 5.224 125.207 119.914 0.114 0.000 2.525 136 V HA 0.491 4.602 4.120 -0.016 0.000 0.299 136 V C -0.421 175.793 176.094 0.200 0.000 1.034 136 V CA -0.641 61.742 62.300 0.140 0.000 0.863 136 V CB 2.053 33.983 31.823 0.178 0.000 0.999 136 V HN 0.593 nan 8.190 nan 0.000 0.423 137 V N 6.363 126.416 119.914 0.231 0.000 2.394 137 V HA 0.556 4.666 4.120 -0.016 0.000 0.282 137 V C -0.198 176.005 176.094 0.183 0.000 1.031 137 V CA -0.368 62.067 62.300 0.224 0.000 0.881 137 V CB 1.641 33.621 31.823 0.262 0.000 0.982 137 V HN 0.696 nan 8.190 nan 0.000 0.451 138 I N 4.560 125.227 120.570 0.162 0.000 2.436 138 I HA 0.407 4.567 4.170 -0.016 0.000 0.289 138 I C -0.284 175.902 176.117 0.114 0.000 1.010 138 I CA -0.669 60.718 61.300 0.146 0.000 1.098 138 I CB 2.034 40.142 38.000 0.181 0.000 1.266 138 I HN 0.735 nan 8.210 nan 0.000 0.434 139 D N 5.511 125.968 120.400 0.096 0.000 2.433 139 D HA 0.013 4.643 4.640 -0.016 0.000 0.255 139 D C 0.954 177.297 176.300 0.071 0.000 1.226 139 D CA -0.413 53.633 54.000 0.076 0.000 1.015 139 D CB 0.567 41.406 40.800 0.065 0.000 1.091 139 D HN 0.600 nan 8.370 nan 0.000 0.527 140 E N -0.306 119.929 120.200 0.058 0.000 2.472 140 E HA -0.175 4.166 4.350 -0.016 0.000 0.200 140 E C -0.152 176.477 176.600 0.050 0.000 1.046 140 E CA 0.555 56.987 56.400 0.055 0.000 0.871 140 E CB -0.516 29.210 29.700 0.043 0.000 0.806 140 E HN 0.376 nan 8.360 nan 0.000 0.533 141 N N 1.117 119.846 118.700 0.048 0.000 2.282 141 N HA 0.030 4.761 4.740 -0.016 0.000 0.240 141 N C -0.538 175.000 175.510 0.046 0.000 1.182 141 N CA 0.435 53.509 53.050 0.041 0.000 0.874 141 N CB 0.539 39.046 38.487 0.033 0.000 1.126 141 N HN 0.085 nan 8.380 nan 0.000 0.516 142 D N 0.170 120.607 120.400 0.061 0.000 3.090 142 D HA -0.153 4.477 4.640 -0.016 0.000 0.215 142 D C -0.962 175.379 176.300 0.069 0.000 1.140 142 D CA 0.648 54.691 54.000 0.073 0.000 0.937 142 D CB -1.166 39.669 40.800 0.059 0.000 1.108 142 D HN 0.176 nan 8.370 nan 0.000 0.420 143 N N 0.096 118.834 118.700 0.063 0.000 2.434 143 N HA 0.263 4.993 4.740 -0.016 0.000 0.272 143 N C -0.212 175.340 175.510 0.069 0.000 1.040 143 N CA -0.341 52.742 53.050 0.054 0.000 0.956 143 N CB 1.691 40.205 38.487 0.045 0.000 1.108 143 N HN -0.018 nan 8.380 nan 0.000 0.481 144 V N 4.010 123.960 119.914 0.059 0.000 2.425 144 V HA -0.001 4.110 4.120 -0.016 0.000 0.276 144 V C 1.824 177.963 176.094 0.076 0.000 1.017 144 V CA 0.101 62.443 62.300 0.070 0.000 1.062 144 V CB -0.419 31.421 31.823 0.029 0.000 0.997 144 V HN 0.614 nan 8.190 nan 0.000 0.476 145 I N 2.260 122.899 120.570 0.114 0.000 3.645 145 I HA 0.450 4.610 4.170 -0.016 0.000 0.300 145 I C 0.321 176.570 176.117 0.220 0.000 1.260 145 I CA 0.555 61.935 61.300 0.133 0.000 1.365 145 I CB 0.307 38.378 38.000 0.119 0.000 1.077 145 I HN 0.460 nan 8.210 nan 0.000 0.439 146 F N 1.687 121.664 119.950 0.045 0.000 2.665 146 F HA 0.641 5.157 4.527 -0.018 0.000 0.308 146 F C -1.160 174.665 175.800 0.040 0.000 1.112 146 F CA -0.395 57.629 58.000 0.040 0.000 0.972 146 F CB 1.842 40.872 39.000 0.049 0.000 1.295 146 F HN 0.054 nan 8.300 nan 0.000 0.440 147 S N 4.616 119.768 115.700 -0.913 0.000 2.537 147 S HA 0.542 5.003 4.470 -0.016 0.000 0.270 147 S C -1.947 172.157 174.600 -0.827 0.000 1.142 147 S CA -0.741 57.058 58.200 -0.668 0.000 0.870 147 S CB 2.037 65.072 63.200 -0.274 0.000 1.112 147 S HN 0.970 nan 8.310 nan 0.000 0.466 148 Q N 1.696 121.212 119.800 -0.473 0.000 2.263 148 Q HA 0.571 4.901 4.340 -0.016 0.000 0.266 148 Q C -2.182 173.721 176.000 -0.163 0.000 1.002 148 Q CA -0.852 54.781 55.803 -0.284 0.000 0.790 148 Q CB 1.745 30.403 28.738 -0.134 0.000 1.272 148 Q HN 0.795 nan 8.270 nan 0.000 0.435 149 L N 5.004 126.148 121.223 -0.132 0.000 2.262 149 L HA 0.411 4.742 4.340 -0.016 0.000 0.288 149 L C -1.217 175.608 176.870 -0.076 0.000 1.035 149 L CA -0.346 54.435 54.840 -0.099 0.000 0.820 149 L CB 1.469 43.475 42.059 -0.089 0.000 1.204 149 L HN 0.467 nan 8.230 nan 0.000 0.424 150 V N 5.420 125.290 119.914 -0.074 0.000 2.470 150 V HA 0.048 4.159 4.120 -0.016 0.000 0.276 150 V C 1.100 177.184 176.094 -0.017 0.000 1.040 150 V CA -0.030 62.237 62.300 -0.055 0.000 1.008 150 V CB 0.949 32.727 31.823 -0.076 0.000 0.990 150 V HN 0.856 nan 8.190 nan 0.000 0.477 151 D N 3.479 123.886 120.400 0.012 0.000 2.144 151 D HA -0.127 4.504 4.640 -0.016 0.000 0.199 151 D C 0.967 177.347 176.300 0.133 0.000 0.984 151 D CA 1.073 55.118 54.000 0.075 0.000 0.834 151 D CB 0.342 41.198 40.800 0.094 0.000 0.955 151 D HN 0.646 nan 8.370 nan 0.000 0.465 152 E N -0.213 120.040 120.200 0.088 0.000 2.092 152 E HA 0.214 4.555 4.350 -0.016 0.000 0.271 152 E C 0.751 177.402 176.600 0.085 0.000 0.919 152 E CA -0.297 56.167 56.400 0.107 0.000 0.760 152 E CB 0.361 30.103 29.700 0.070 0.000 1.106 152 E HN 0.183 nan 8.360 nan 0.000 0.408 153 I N 2.693 123.339 120.570 0.127 0.000 2.264 153 I HA -0.268 3.893 4.170 -0.016 0.000 0.248 153 I C 1.637 177.816 176.117 0.104 0.000 1.111 153 I CA 1.980 63.340 61.300 0.101 0.000 1.382 153 I CB 0.081 38.152 38.000 0.118 0.000 1.060 153 I HN 0.677 nan 8.210 nan 0.000 0.418 154 T N -2.991 111.655 114.554 0.153 0.000 3.169 154 T HA 0.068 4.409 4.350 -0.016 0.000 0.250 154 T C 0.686 175.428 174.700 0.070 0.000 1.111 154 T CA 0.110 62.288 62.100 0.130 0.000 1.010 154 T CB -0.852 68.113 68.868 0.161 0.000 0.984 154 T HN 0.338 nan 8.240 nan 0.000 0.537 155 T N -0.970 113.605 114.554 0.036 0.000 2.943 155 T HA 0.476 4.817 4.350 -0.016 0.000 0.284 155 T C -0.227 174.442 174.700 -0.052 0.000 1.015 155 T CA -0.944 61.156 62.100 0.000 0.000 1.042 155 T CB 1.557 70.420 68.868 -0.008 0.000 1.055 155 T HN 0.249 nan 8.240 nan 0.000 0.500 156 E N 2.211 122.358 120.200 -0.088 0.000 2.413 156 E HA 0.187 4.528 4.350 -0.016 0.000 0.263 156 E C -1.992 174.401 176.600 -0.345 0.000 1.015 156 E CA -1.237 55.023 56.400 -0.234 0.000 0.916 156 E CB 0.293 29.859 29.700 -0.223 0.000 0.947 156 E HN 0.486 nan 8.360 nan 0.000 0.440 157 P HA -0.045 nan 4.420 nan 0.000 0.271 157 P C -0.463 176.549 177.300 -0.479 0.000 1.244 157 P CA -0.134 62.669 63.100 -0.495 0.000 0.793 157 P CB 0.431 31.781 31.700 -0.585 0.000 0.984 158 D N 0.270 120.559 120.400 -0.186 0.000 2.551 158 D HA 0.021 4.652 4.640 -0.016 0.000 0.223 158 D C 0.634 176.938 176.300 0.007 0.000 1.144 158 D CA 0.169 54.135 54.000 -0.056 0.000 1.025 158 D CB -0.599 40.236 40.800 0.058 0.000 1.085 158 D HN 0.353 nan 8.370 nan 0.000 0.506 159 Y N 0.867 121.125 120.300 -0.071 0.000 2.181 159 Y HA -0.168 4.370 4.550 -0.019 0.000 0.288 159 Y C 2.336 178.271 175.900 0.058 0.000 1.146 159 Y CA 0.528 58.582 58.100 -0.077 0.000 1.164 159 Y CB 0.367 38.766 38.460 -0.102 0.000 0.982 159 Y HN 0.324 nan 8.280 nan 0.000 0.515 160 E N 0.196 120.510 120.200 0.191 0.000 2.058 160 E HA -0.255 4.086 4.350 -0.016 0.000 0.194 160 E C 2.399 179.005 176.600 0.010 0.000 0.997 160 E CA 0.928 57.389 56.400 0.102 0.000 0.801 160 E CB -0.209 29.530 29.700 0.066 0.000 0.746 160 E HN 0.460 nan 8.360 nan 0.000 0.450 161 A N 1.194 123.979 122.820 -0.058 0.000 1.940 161 A HA -0.172 4.139 4.320 -0.016 0.000 0.219 161 A C 2.335 179.681 177.584 -0.397 0.000 1.176 161 A CA 1.834 53.732 52.037 -0.231 0.000 0.631 161 A CB -0.613 18.219 19.000 -0.280 0.000 0.814 161 A HN 0.333 nan 8.150 nan 0.000 0.446 162 A N -0.319 122.336 122.820 -0.276 0.000 1.898 162 A HA 0.004 4.315 4.320 -0.016 0.000 0.216 162 A C 2.148 179.729 177.584 -0.004 0.000 1.181 162 A CA 1.457 53.396 52.037 -0.165 0.000 0.620 162 A CB -0.577 18.529 19.000 0.176 0.000 0.819 162 A HN 0.472 nan 8.150 nan 0.000 0.442 163 L N -0.725 120.547 121.223 0.081 0.000 2.093 163 L HA -0.151 4.180 4.340 -0.016 0.000 0.208 163 L C 3.063 179.924 176.870 -0.015 0.000 1.085 163 L CA 0.971 55.837 54.840 0.044 0.000 0.755 163 L CB -0.580 41.512 42.059 0.055 0.000 0.904 163 L HN 0.411 nan 8.230 nan 0.000 0.435 164 A N -0.171 122.623 122.820 -0.043 0.000 1.877 164 A HA -0.160 4.151 4.320 -0.016 0.000 0.216 164 A C 2.364 179.913 177.584 -0.059 0.000 1.186 164 A CA 1.918 53.924 52.037 -0.052 0.000 0.620 164 A CB -0.901 18.059 19.000 -0.065 0.000 0.822 164 A HN 0.175 nan 8.150 nan 0.000 0.443 165 V N -0.015 119.836 119.914 -0.105 0.000 2.407 165 V HA -0.233 3.877 4.120 -0.016 0.000 0.248 165 V C 2.527 178.613 176.094 -0.013 0.000 1.055 165 V CA 1.797 64.058 62.300 -0.067 0.000 1.049 165 V CB -0.656 31.102 31.823 -0.109 0.000 0.662 165 V HN 0.563 nan 8.190 nan 0.000 0.455 166 L N -0.574 120.643 121.223 -0.010 0.000 2.083 166 L HA -0.176 4.154 4.340 -0.016 0.000 0.209 166 L C 2.412 179.280 176.870 -0.003 0.000 1.083 166 L CA 1.599 56.443 54.840 0.007 0.000 0.752 166 L CB -0.380 41.681 42.059 0.004 0.000 0.899 166 L HN 0.291 nan 8.230 nan 0.000 0.433 167 K N -0.433 119.960 120.400 -0.012 0.000 2.418 167 K HA 0.126 4.437 4.320 -0.016 0.000 0.195 167 K C 0.847 177.443 176.600 -0.005 0.000 1.035 167 K CA 0.058 56.339 56.287 -0.011 0.000 1.003 167 K CB 0.232 32.723 32.500 -0.015 0.000 0.793 167 K HN 0.210 nan 8.250 nan 0.000 0.494 168 A N 0.000 122.818 122.820 -0.003 0.000 2.254 168 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 168 A CA 0.000 52.037 52.037 0.001 0.000 0.836 168 A CB 0.000 19.000 19.000 0.000 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486