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 1t35_1_G DATA FIRST_RESID 2 DATA SEQUENCE KTICVFAGSN PGGNEAYKRK AAELGVYXAE QGIGLVYGGS RVGLXGTIAD DATA SEQUENCE AIXENGGTAI GVXPSGLFSG EVVHQNLTEL IEVNGXHERK AKXSELADGF DATA SEQUENCE ISXPGGFGTY EELFEVLCWA QIGIHQKPIG LYNVNGYFEP XXKXVKYSIQ DATA SEQUENCE EGFSNESHLK LIHSSSRPDE LIEQXQNY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.562 176.600 -0.064 0.000 0.988 2 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 2 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 3 T N 0.338 114.848 114.554 -0.073 0.000 2.861 3 T HA 0.771 5.121 4.350 -0.000 0.000 0.287 3 T C -0.515 174.115 174.700 -0.117 0.000 1.003 3 T CA -0.674 61.375 62.100 -0.084 0.000 0.977 3 T CB 1.925 70.748 68.868 -0.075 0.000 0.996 3 T HN 0.091 nan 8.240 nan 0.000 0.448 4 I N 1.506 122.002 120.570 -0.122 0.000 2.545 4 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 4 I C 0.065 176.084 176.117 -0.162 0.000 1.040 4 I CA -1.040 60.162 61.300 -0.162 0.000 1.068 4 I CB 1.998 39.926 38.000 -0.121 0.000 1.251 4 I HN 0.829 nan 8.210 nan 0.000 0.424 5 C N 7.082 126.230 119.300 -0.253 0.000 2.527 5 C HA 0.710 5.170 4.460 -0.000 0.000 0.396 5 C C -0.026 174.978 174.990 0.024 0.000 1.289 5 C CA 0.012 58.964 59.018 -0.110 0.000 2.047 5 C CB -0.046 27.557 27.740 -0.228 0.000 2.568 5 C HN 0.569 nan 8.230 nan 0.000 0.573 6 V N 6.595 126.567 119.914 0.097 0.000 2.760 6 V HA 0.699 4.818 4.120 -0.000 0.000 0.309 6 V C -0.655 175.521 176.094 0.137 0.000 1.077 6 V CA -0.331 61.952 62.300 -0.029 0.000 0.910 6 V CB 1.637 33.377 31.823 -0.139 0.000 1.008 6 V HN 0.805 nan 8.190 nan 0.000 0.424 7 F N 1.882 121.864 119.950 0.053 0.000 2.601 7 F HA 1.030 5.557 4.527 -0.000 0.000 0.309 7 F C -0.232 175.584 175.800 0.027 0.000 1.089 7 F CA -0.969 57.066 58.000 0.058 0.000 0.940 7 F CB 1.631 40.678 39.000 0.080 0.000 1.273 7 F HN 0.726 nan 8.300 nan 0.000 0.450 8 A N 0.648 123.547 122.820 0.132 0.000 2.568 8 A HA 0.821 5.140 4.320 -0.000 0.000 0.291 8 A C -0.471 177.125 177.584 0.021 0.000 1.159 8 A CA -0.600 51.450 52.037 0.022 0.000 0.679 8 A CB 0.687 19.658 19.000 -0.049 0.000 1.285 8 A HN 1.608 nan 8.150 nan 0.000 0.428 9 G N 0.160 108.915 108.800 -0.075 0.000 2.365 9 G HA2 0.423 4.383 3.960 -0.000 0.000 0.249 9 G HA3 0.423 4.383 3.960 -0.000 0.000 0.249 9 G C 0.635 175.514 174.900 -0.035 0.000 1.288 9 G CA 0.538 45.593 45.100 -0.076 0.000 0.887 9 G HN 0.848 nan 8.290 nan 0.000 0.524 10 S N 2.034 117.737 115.700 0.004 0.000 2.547 10 S HA -0.030 4.439 4.470 -0.000 0.000 0.235 10 S C 1.093 175.697 174.600 0.007 0.000 0.980 10 S CA 0.250 58.462 58.200 0.020 0.000 0.941 10 S CB -0.150 63.073 63.200 0.039 0.000 0.763 10 S HN 0.622 nan 8.310 nan 0.000 0.532 11 N N 1.372 120.064 118.700 -0.014 0.000 2.482 11 N HA 0.254 4.994 4.740 -0.000 0.000 0.279 11 N C -1.749 173.748 175.510 -0.022 0.000 1.182 11 N CA -1.801 51.242 53.050 -0.011 0.000 0.969 11 N CB 0.873 39.354 38.487 -0.010 0.000 1.201 11 N HN -0.022 nan 8.380 nan 0.000 0.523 12 P HA -0.033 nan 4.420 nan 0.000 0.217 12 P C 0.527 177.851 177.300 0.041 0.000 1.151 12 P CA 1.588 64.698 63.100 0.017 0.000 0.828 12 P CB 0.484 32.198 31.700 0.023 0.000 0.788 13 G N -1.579 107.239 108.800 0.031 0.000 2.157 13 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.239 13 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.239 13 G C 0.944 175.934 174.900 0.150 0.000 0.982 13 G CA 0.322 45.467 45.100 0.075 0.000 0.650 13 G HN 0.619 nan 8.290 nan 0.000 0.527 14 G N 0.371 109.220 108.800 0.082 0.000 4.825 14 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.224 14 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.224 14 G C 0.538 175.455 174.900 0.028 0.000 1.356 14 G CA 0.982 46.114 45.100 0.053 0.000 0.966 14 G HN 1.704 nan 8.290 nan 0.000 0.690 15 N N 2.158 120.870 118.700 0.019 0.000 2.458 15 N HA 0.060 4.800 4.740 -0.000 0.000 0.258 15 N C 1.328 176.764 175.510 -0.124 0.000 1.219 15 N CA 0.810 53.786 53.050 -0.123 0.000 0.902 15 N CB 1.011 39.282 38.487 -0.359 0.000 1.076 15 N HN 0.595 nan 8.380 nan 0.000 0.455 16 E N 3.830 123.960 120.200 -0.118 0.000 2.150 16 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 16 E C 1.332 177.868 176.600 -0.108 0.000 0.985 16 E CA 0.964 57.316 56.400 -0.080 0.000 0.814 16 E CB -0.066 29.596 29.700 -0.062 0.000 0.752 16 E HN 0.702 nan 8.360 nan 0.000 0.466 17 A N 0.729 123.423 122.820 -0.210 0.000 1.903 17 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 17 A C 1.991 179.496 177.584 -0.132 0.000 1.191 17 A CA 1.823 53.730 52.037 -0.217 0.000 0.638 17 A CB -1.112 17.688 19.000 -0.334 0.000 0.823 17 A HN 0.366 nan 8.150 nan 0.000 0.451 18 Y N -0.277 119.978 120.300 -0.075 0.000 2.114 18 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 18 Y C 2.404 178.281 175.900 -0.037 0.000 1.165 18 Y CA 1.624 59.671 58.100 -0.088 0.000 1.148 18 Y CB -0.594 37.778 38.460 -0.147 0.000 0.972 18 Y HN 0.339 nan 8.280 nan 0.000 0.504 19 K N -0.018 120.452 120.400 0.116 0.000 2.167 19 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 19 K C 2.391 179.020 176.600 0.048 0.000 1.052 19 K CA 0.581 56.907 56.287 0.065 0.000 0.956 19 K CB 0.042 32.565 32.500 0.038 0.000 0.735 19 K HN 0.149 nan 8.250 nan 0.000 0.451 20 R N 0.597 121.115 120.500 0.030 0.000 2.062 20 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 20 R C 1.883 178.215 176.300 0.054 0.000 1.136 20 R CA 1.298 57.410 56.100 0.021 0.000 0.948 20 R CB 0.111 30.404 30.300 -0.010 0.000 0.845 20 R HN -0.051 nan 8.270 nan 0.000 0.430 21 K N 0.369 120.817 120.400 0.080 0.000 2.097 21 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 21 K C 1.966 178.743 176.600 0.295 0.000 1.049 21 K CA 1.212 57.601 56.287 0.169 0.000 0.933 21 K CB -0.366 32.195 32.500 0.100 0.000 0.717 21 K HN 0.248 nan 8.250 nan 0.000 0.442 22 A N 1.730 124.682 122.820 0.221 0.000 1.859 22 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 22 A C 2.458 180.056 177.584 0.023 0.000 1.198 22 A CA 2.567 54.672 52.037 0.113 0.000 0.629 22 A CB -0.853 18.182 19.000 0.057 0.000 0.830 22 A HN 0.317 nan 8.150 nan 0.000 0.446 23 A N -0.996 121.842 122.820 0.030 0.000 1.978 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 23 A C 2.044 179.639 177.584 0.019 0.000 1.170 23 A CA 1.781 53.822 52.037 0.007 0.000 0.636 23 A CB -0.519 18.488 19.000 0.010 0.000 0.810 23 A HN 0.645 nan 8.150 nan 0.000 0.448 24 E N -0.505 119.729 120.200 0.057 0.000 2.051 24 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 24 E C 1.931 178.570 176.600 0.065 0.000 0.991 24 E CA 1.537 57.980 56.400 0.071 0.000 0.799 24 E CB -0.224 29.537 29.700 0.101 0.000 0.748 24 E HN 0.495 nan 8.360 nan 0.000 0.449 25 L N 0.632 121.871 121.223 0.026 0.000 2.191 25 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 25 L C 2.027 178.870 176.870 -0.046 0.000 1.103 25 L CA 2.144 56.932 54.840 -0.087 0.000 0.769 25 L CB -0.781 40.971 42.059 -0.512 0.000 0.908 25 L HN 0.134 nan 8.230 nan 0.000 0.438 26 G N -0.534 108.231 108.800 -0.058 0.000 2.484 26 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.215 26 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.215 26 G C 1.626 176.516 174.900 -0.016 0.000 1.219 26 G CA 1.750 46.815 45.100 -0.059 0.000 0.791 26 G HN 0.463 nan 8.290 nan 0.000 0.550 27 V N -1.343 118.578 119.914 0.011 0.000 2.317 27 V HA -0.142 3.977 4.120 -0.000 0.000 0.251 27 V C 1.852 177.969 176.094 0.038 0.000 1.065 27 V CA 1.448 63.760 62.300 0.020 0.000 1.049 27 V CB -1.152 30.692 31.823 0.035 0.000 0.651 27 V HN 0.303 nan 8.190 nan 0.000 0.450 31 E N 0.634 120.750 120.200 -0.140 0.000 2.267 31 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 31 E C 1.047 177.518 176.600 -0.216 0.000 0.998 31 E CA 1.163 57.475 56.400 -0.147 0.000 0.830 31 E CB -0.020 29.609 29.700 -0.118 0.000 0.751 31 E HN 0.477 nan 8.360 nan 0.000 0.491 32 Q N -0.520 119.082 119.800 -0.331 0.000 2.360 32 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 32 Q C 0.783 176.654 176.000 -0.214 0.000 0.915 32 Q CA 0.574 56.160 55.803 -0.362 0.000 0.943 32 Q CB 1.049 29.394 28.738 -0.655 0.000 1.064 32 Q HN 0.376 nan 8.270 nan 0.000 0.511 33 G N 1.686 110.389 108.800 -0.161 0.000 2.289 33 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 33 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 33 G C -0.096 174.742 174.900 -0.102 0.000 1.089 33 G CA -0.006 45.028 45.100 -0.110 0.000 0.939 33 G HN 0.318 nan 8.290 nan 0.000 0.499 34 I N 0.847 121.349 120.570 -0.113 0.000 2.418 34 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 34 I C 1.030 177.097 176.117 -0.083 0.000 1.008 34 I CA -0.608 60.635 61.300 -0.095 0.000 1.104 34 I CB 1.792 39.733 38.000 -0.100 0.000 1.264 34 I HN 0.216 nan 8.210 nan 0.000 0.438 35 G N 5.657 114.415 108.800 -0.070 0.000 2.476 35 G HA2 0.511 4.471 3.960 -0.000 0.000 0.286 35 G HA3 0.511 4.471 3.960 -0.000 0.000 0.286 35 G C -1.025 173.836 174.900 -0.065 0.000 1.177 35 G CA -0.381 44.683 45.100 -0.059 0.000 0.870 35 G HN 0.427 nan 8.290 nan 0.000 0.528 36 L N 1.019 122.209 121.223 -0.055 0.000 2.334 36 L HA 0.770 5.110 4.340 -0.000 0.000 0.275 36 L C -0.608 176.279 176.870 0.028 0.000 1.036 36 L CA -0.562 54.239 54.840 -0.064 0.000 0.807 36 L CB 2.293 44.262 42.059 -0.149 0.000 1.231 36 L HN 0.286 nan 8.230 nan 0.000 0.438 37 V N 5.666 125.620 119.914 0.066 0.000 2.559 37 V HA 0.444 4.564 4.120 -0.000 0.000 0.289 37 V C -1.114 175.140 176.094 0.266 0.000 1.036 37 V CA -0.473 61.917 62.300 0.150 0.000 0.887 37 V CB 0.733 32.571 31.823 0.026 0.000 1.022 37 V HN 0.831 nan 8.190 nan 0.000 0.442 38 Y N 1.453 121.759 120.300 0.011 0.000 2.876 38 Y HA 0.874 5.424 4.550 -0.000 0.000 0.317 38 Y C 0.998 176.917 175.900 0.033 0.000 1.369 38 Y CA -1.477 56.649 58.100 0.043 0.000 1.101 38 Y CB 1.139 39.628 38.460 0.048 0.000 1.346 38 Y HN 0.375 nan 8.280 nan 0.000 0.505 39 G N -0.606 108.152 108.800 -0.071 0.000 3.233 39 G HA2 0.418 4.378 3.960 -0.000 0.000 0.227 39 G HA3 0.418 4.378 3.960 -0.000 0.000 0.227 39 G C 0.572 175.252 174.900 -0.367 0.000 1.175 39 G CA -0.105 44.888 45.100 -0.178 0.000 0.781 39 G HN 1.673 nan 8.290 nan 0.000 0.542 40 G N -0.605 107.619 108.800 -0.960 0.000 2.883 40 G HA2 0.101 4.061 3.960 -0.000 0.000 0.219 40 G HA3 0.101 4.061 3.960 -0.000 0.000 0.219 40 G C -0.202 174.580 174.900 -0.197 0.000 0.908 40 G CA 0.338 44.944 45.100 -0.823 0.000 0.978 40 G HN 1.029 nan 8.290 nan 0.000 0.365 41 S N 1.292 117.054 115.700 0.103 0.000 2.556 41 S HA 0.855 5.325 4.470 -0.000 0.000 0.271 41 S C -0.155 174.564 174.600 0.198 0.000 1.135 41 S CA -0.870 57.418 58.200 0.146 0.000 0.858 41 S CB 1.680 64.974 63.200 0.157 0.000 1.114 41 S HN 0.840 nan 8.310 nan 0.000 0.468 42 R N 2.972 123.543 120.500 0.118 0.000 2.640 42 R HA 0.296 4.636 4.340 -0.000 0.000 0.240 42 R C 0.045 176.380 176.300 0.058 0.000 1.519 42 R CA 0.198 56.355 56.100 0.095 0.000 1.570 42 R CB 0.043 30.399 30.300 0.093 0.000 1.446 42 R HN 0.594 nan 8.270 nan 0.000 0.738 43 V N -3.330 116.617 119.914 0.054 0.000 3.102 43 V HA 0.591 4.711 4.120 -0.000 0.000 0.225 43 V C 1.003 177.113 176.094 0.026 0.000 1.301 43 V CA 0.792 63.113 62.300 0.035 0.000 1.308 43 V CB 0.227 32.071 31.823 0.036 0.000 1.129 43 V HN 0.197 nan 8.190 nan 0.000 0.502 44 G N 0.683 109.499 108.800 0.028 0.000 3.310 44 G HA2 0.568 4.528 3.960 -0.000 0.000 0.176 44 G HA3 0.568 4.528 3.960 -0.000 0.000 0.176 44 G C -0.457 174.447 174.900 0.008 0.000 1.307 44 G CA -0.577 44.530 45.100 0.012 0.000 0.935 44 G HN 0.185 nan 8.290 nan 0.000 0.628 48 T N 1.286 115.832 114.554 -0.013 0.000 2.809 48 T HA 0.086 4.435 4.350 -0.000 0.000 0.260 48 T C 2.224 176.896 174.700 -0.047 0.000 1.039 48 T CA 1.231 63.319 62.100 -0.020 0.000 1.141 48 T CB 0.049 68.913 68.868 -0.007 0.000 0.869 48 T HN 0.251 nan 8.240 nan 0.000 0.437 49 I N 0.871 121.394 120.570 -0.079 0.000 2.439 49 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 49 I C 2.448 178.468 176.117 -0.162 0.000 1.139 49 I CA 0.893 62.120 61.300 -0.121 0.000 1.438 49 I CB -0.237 37.665 38.000 -0.163 0.000 1.085 49 I HN 0.203 nan 8.210 nan 0.000 0.427 50 A N -0.195 122.505 122.820 -0.200 0.000 1.898 50 A HA -0.220 4.100 4.320 -0.000 0.000 0.214 50 A C 2.124 179.648 177.584 -0.100 0.000 1.183 50 A CA 1.637 53.526 52.037 -0.247 0.000 0.622 50 A CB -0.730 18.073 19.000 -0.328 0.000 0.824 50 A HN 0.479 nan 8.150 nan 0.000 0.444 51 D N -0.045 120.324 120.400 -0.051 0.000 2.263 51 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 51 D C 1.968 178.253 176.300 -0.025 0.000 0.971 51 D CA 1.123 55.113 54.000 -0.017 0.000 0.867 51 D CB 0.063 40.861 40.800 -0.004 0.000 0.929 51 D HN 0.372 nan 8.370 nan 0.000 0.492 52 A N 0.522 123.317 122.820 -0.042 0.000 1.878 52 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 52 A C 1.599 179.159 177.584 -0.040 0.000 1.192 52 A CA 0.150 52.166 52.037 -0.036 0.000 0.619 52 A CB -0.350 18.628 19.000 -0.038 0.000 0.837 52 A HN 0.153 nan 8.150 nan 0.000 0.446 56 N N 0.542 119.231 118.700 -0.018 0.000 2.416 56 N HA 0.126 4.866 4.740 -0.000 0.000 0.267 56 N C 0.521 176.015 175.510 -0.026 0.000 1.294 56 N CA 0.691 53.728 53.050 -0.022 0.000 0.891 56 N CB 1.524 39.995 38.487 -0.025 0.000 1.238 56 N HN 0.268 nan 8.380 nan 0.000 0.508 57 G N 0.658 109.446 108.800 -0.021 0.000 2.203 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 57 G C 0.604 175.487 174.900 -0.028 0.000 1.012 57 G CA 0.397 45.484 45.100 -0.021 0.000 0.749 57 G HN 0.501 nan 8.290 nan 0.000 0.512 58 G N -1.554 107.227 108.800 -0.032 0.000 2.588 58 G HA2 0.577 4.537 3.960 -0.000 0.000 0.278 58 G HA3 0.577 4.537 3.960 -0.000 0.000 0.278 58 G C -0.144 174.739 174.900 -0.029 0.000 1.307 58 G CA 0.499 45.575 45.100 -0.040 0.000 1.016 58 G HN 0.595 nan 8.290 nan 0.000 0.503 59 T N 0.057 114.592 114.554 -0.033 0.000 2.812 59 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 59 T C -0.338 174.358 174.700 -0.007 0.000 0.990 59 T CA -0.002 62.088 62.100 -0.016 0.000 0.960 59 T CB 1.473 70.329 68.868 -0.019 0.000 0.948 59 T HN 0.890 nan 8.240 nan 0.000 0.438 60 A N 4.436 127.274 122.820 0.030 0.000 2.375 60 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 60 A C -0.509 177.162 177.584 0.145 0.000 1.160 60 A CA -0.616 51.476 52.037 0.091 0.000 0.747 60 A CB 0.463 19.529 19.000 0.110 0.000 1.170 60 A HN 0.847 nan 8.150 nan 0.000 0.458 61 I N 2.171 122.827 120.570 0.145 0.000 2.392 61 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 61 I C 0.827 177.000 176.117 0.092 0.000 0.985 61 I CA -0.419 60.935 61.300 0.090 0.000 1.221 61 I CB 2.132 40.156 38.000 0.041 0.000 1.366 61 I HN 0.690 nan 8.210 nan 0.000 0.467 62 G N 4.944 113.724 108.800 -0.033 0.000 2.461 62 G HA2 0.641 4.601 3.960 -0.000 0.000 0.323 62 G HA3 0.641 4.601 3.960 -0.000 0.000 0.323 62 G C -0.814 174.005 174.900 -0.136 0.000 1.229 62 G CA -0.276 44.697 45.100 -0.210 0.000 0.941 62 G HN 0.356 nan 8.290 nan 0.000 0.477 66 S N -0.560 115.149 115.700 0.015 0.000 2.423 66 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 66 S C 1.468 176.088 174.600 0.034 0.000 1.014 66 S CA 1.080 59.291 58.200 0.017 0.000 0.965 66 S CB -0.570 62.636 63.200 0.011 0.000 0.785 66 S HN 0.734 nan 8.310 nan 0.000 0.495 67 G N 1.477 110.309 108.800 0.053 0.000 3.340 67 G HA2 0.364 4.324 3.960 -0.000 0.000 0.240 67 G HA3 0.364 4.324 3.960 -0.000 0.000 0.240 67 G C 0.116 175.119 174.900 0.173 0.000 1.327 67 G CA -0.477 44.681 45.100 0.096 0.000 1.170 67 G HN 0.447 nan 8.290 nan 0.000 0.520 68 L N 0.217 121.520 121.223 0.134 0.000 2.452 68 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 68 L C 0.107 177.159 176.870 0.305 0.000 1.188 68 L CA -0.636 54.316 54.840 0.187 0.000 0.821 68 L CB 0.739 42.851 42.059 0.089 0.000 1.102 68 L HN 0.026 nan 8.230 nan 0.000 0.470 69 F N 0.155 120.096 119.950 -0.014 0.000 2.403 69 F HA 0.212 4.739 4.527 -0.000 0.000 0.326 69 F C 1.544 177.331 175.800 -0.022 0.000 1.081 69 F CA -0.524 57.468 58.000 -0.014 0.000 1.041 69 F CB 1.359 40.354 39.000 -0.008 0.000 1.234 69 F HN 0.442 nan 8.300 nan 0.000 0.503 70 S N 1.679 117.441 115.700 0.103 0.000 2.374 70 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 70 S C 1.896 176.521 174.600 0.043 0.000 1.037 70 S CA 1.499 59.720 58.200 0.035 0.000 1.024 70 S CB -0.666 62.530 63.200 -0.007 0.000 0.861 70 S HN 0.879 nan 8.310 nan 0.000 0.456 71 G N 0.548 109.406 108.800 0.097 0.000 3.262 71 G HA2 0.089 4.049 3.960 -0.000 0.000 0.222 71 G HA3 0.089 4.049 3.960 -0.000 0.000 0.222 71 G C 0.316 175.252 174.900 0.059 0.000 1.269 71 G CA -0.075 45.065 45.100 0.066 0.000 1.032 71 G HN 0.557 nan 8.290 nan 0.000 0.502 72 E N -1.117 119.112 120.200 0.049 0.000 2.794 72 E HA 0.107 4.457 4.350 -0.000 0.000 0.203 72 E C 0.833 177.441 176.600 0.013 0.000 0.953 72 E CA -0.044 56.380 56.400 0.039 0.000 1.284 72 E CB 0.996 30.725 29.700 0.049 0.000 1.077 72 E HN 0.309 nan 8.360 nan 0.000 0.508 73 V N -0.789 119.112 119.914 -0.021 0.000 3.251 73 V HA -0.046 4.074 4.120 -0.000 0.000 0.239 73 V C 2.253 178.297 176.094 -0.083 0.000 1.332 73 V CA 0.514 62.793 62.300 -0.035 0.000 1.224 73 V CB 0.014 31.822 31.823 -0.024 0.000 1.004 73 V HN 0.148 nan 8.190 nan 0.000 0.464 74 V N 0.158 119.968 119.914 -0.173 0.000 2.222 74 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 74 V C 1.229 177.165 176.094 -0.263 0.000 1.060 74 V CA 1.922 64.050 62.300 -0.286 0.000 1.027 74 V CB -1.504 30.006 31.823 -0.522 0.000 0.644 74 V HN 0.650 nan 8.190 nan 0.000 0.448 75 H N 1.206 120.289 119.070 0.022 0.000 2.846 75 H HA 0.545 5.100 4.556 -0.000 0.000 0.278 75 H C 0.510 175.854 175.328 0.027 0.000 1.117 75 H CA 0.014 56.076 56.048 0.024 0.000 1.406 75 H CB 1.379 31.155 29.762 0.024 0.000 1.445 75 H HN 0.513 nan 8.280 nan 0.000 0.469 76 Q N 1.153 121.020 119.800 0.111 0.000 2.486 76 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 76 Q C -0.214 175.844 176.000 0.098 0.000 0.736 76 Q CA -0.044 55.811 55.803 0.087 0.000 0.933 76 Q CB 0.706 29.467 28.738 0.038 0.000 1.308 76 Q HN 0.626 nan 8.270 nan 0.000 0.469 77 N N 0.925 119.671 118.700 0.077 0.000 2.568 77 N HA -0.178 4.561 4.740 -0.000 0.000 0.277 77 N C -1.121 174.441 175.510 0.086 0.000 1.200 77 N CA 0.678 53.771 53.050 0.071 0.000 0.702 77 N CB -1.398 37.131 38.487 0.071 0.000 0.889 77 N HN 0.219 nan 8.380 nan 0.000 0.546 78 L N 0.014 121.276 121.223 0.066 0.000 2.408 78 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 78 L C 1.655 178.551 176.870 0.044 0.000 0.986 78 L CA -0.799 54.085 54.840 0.073 0.000 0.820 78 L CB 1.877 43.967 42.059 0.052 0.000 1.303 78 L HN 0.059 nan 8.230 nan 0.000 0.411 79 T N -0.005 114.576 114.554 0.045 0.000 2.788 79 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 79 T C 0.418 175.128 174.700 0.017 0.000 1.044 79 T CA 1.380 63.495 62.100 0.024 0.000 1.139 79 T CB 0.054 68.933 68.868 0.019 0.000 0.867 79 T HN 0.634 nan 8.240 nan 0.000 0.454 80 E N -0.737 119.475 120.200 0.020 0.000 2.413 80 E HA 0.586 4.936 4.350 -0.000 0.000 0.277 80 E C -2.053 174.548 176.600 0.001 0.000 0.958 80 E CA -0.742 55.662 56.400 0.007 0.000 0.779 80 E CB 1.736 31.438 29.700 0.003 0.000 1.278 80 E HN 0.097 nan 8.360 nan 0.000 0.456 81 L N 4.804 126.021 121.223 -0.010 0.000 2.439 81 L HA 0.569 4.909 4.340 -0.000 0.000 0.270 81 L C -1.526 175.329 176.870 -0.024 0.000 0.972 81 L CA -0.619 54.206 54.840 -0.025 0.000 0.836 81 L CB 1.174 43.218 42.059 -0.025 0.000 1.255 81 L HN 0.582 nan 8.230 nan 0.000 0.404 82 I N 4.339 124.890 120.570 -0.031 0.000 2.362 82 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 82 I C -0.286 175.815 176.117 -0.027 0.000 0.994 82 I CA -0.558 60.727 61.300 -0.025 0.000 1.158 82 I CB 1.818 39.804 38.000 -0.023 0.000 1.315 82 I HN 0.571 nan 8.210 nan 0.000 0.451 83 E N 5.734 125.923 120.200 -0.018 0.000 2.242 83 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 83 E C -0.893 175.701 176.600 -0.009 0.000 1.002 83 E CA -0.654 55.737 56.400 -0.014 0.000 0.841 83 E CB 2.748 32.443 29.700 -0.009 0.000 1.109 83 E HN 0.443 nan 8.360 nan 0.000 0.394 84 V N -0.564 119.346 119.914 -0.006 0.000 3.159 84 V HA 0.494 4.613 4.120 -0.000 0.000 0.308 84 V C -0.969 175.128 176.094 0.006 0.000 1.190 84 V CA -1.198 61.102 62.300 -0.001 0.000 1.037 84 V CB 2.236 34.057 31.823 -0.004 0.000 1.060 84 V HN 0.564 nan 8.190 nan 0.000 0.437 85 N N 1.826 120.532 118.700 0.011 0.000 2.437 85 N HA 0.637 5.377 4.740 -0.000 0.000 0.259 85 N C 0.263 175.786 175.510 0.022 0.000 0.983 85 N CA 0.618 53.677 53.050 0.015 0.000 0.937 85 N CB 1.611 40.106 38.487 0.012 0.000 1.122 85 N HN 1.628 nan 8.380 nan 0.000 0.499 89 E N 1.594 121.857 120.200 0.105 0.000 2.118 89 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 89 E C 2.195 178.779 176.600 -0.027 0.000 0.992 89 E CA 1.101 57.532 56.400 0.052 0.000 0.804 89 E CB 0.164 29.897 29.700 0.054 0.000 0.741 89 E HN 0.269 nan 8.360 nan 0.000 0.458 90 R N 1.029 121.509 120.500 -0.034 0.000 2.062 90 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 90 R C 2.182 178.440 176.300 -0.070 0.000 1.136 90 R CA 1.464 57.539 56.100 -0.043 0.000 0.948 90 R CB 0.074 30.355 30.300 -0.031 0.000 0.845 90 R HN -0.026 nan 8.270 nan 0.000 0.430 91 K N -0.181 120.151 120.400 -0.114 0.000 2.032 91 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 91 K C 2.082 178.595 176.600 -0.144 0.000 1.048 91 K CA 1.526 57.733 56.287 -0.133 0.000 0.927 91 K CB -0.202 32.178 32.500 -0.200 0.000 0.712 91 K HN 0.212 nan 8.250 nan 0.000 0.441 92 A N 1.705 124.387 122.820 -0.231 0.000 1.940 92 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 92 A C 1.377 178.917 177.584 -0.072 0.000 1.176 92 A CA 1.170 53.103 52.037 -0.174 0.000 0.631 92 A CB -0.245 18.648 19.000 -0.180 0.000 0.814 92 A HN 0.103 nan 8.150 nan 0.000 0.446 96 E N 1.453 121.631 120.200 -0.037 0.000 2.021 96 E HA 0.041 4.391 4.350 -0.000 0.000 0.189 96 E C 1.797 178.345 176.600 -0.086 0.000 0.980 96 E CA 1.124 57.487 56.400 -0.062 0.000 0.803 96 E CB -0.222 29.460 29.700 -0.030 0.000 0.766 96 E HN 0.547 nan 8.360 nan 0.000 0.449 97 L N 1.280 122.462 121.223 -0.070 0.000 2.012 97 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 97 L C 1.447 178.250 176.870 -0.112 0.000 1.073 97 L CA 0.745 55.541 54.840 -0.073 0.000 0.748 97 L CB -0.531 41.496 42.059 -0.052 0.000 0.891 97 L HN 0.120 nan 8.230 nan 0.000 0.431 98 A N -0.098 122.622 122.820 -0.167 0.000 2.407 98 A HA 0.075 4.394 4.320 -0.000 0.000 0.248 98 A C 0.386 177.816 177.584 -0.256 0.000 1.082 98 A CA -0.198 51.681 52.037 -0.263 0.000 0.785 98 A CB 0.224 18.933 19.000 -0.486 0.000 1.020 98 A HN 0.271 nan 8.150 nan 0.000 0.489 99 D N 0.576 120.844 120.400 -0.221 0.000 2.449 99 D HA 0.256 4.895 4.640 -0.000 0.000 0.210 99 D C 0.716 176.949 176.300 -0.113 0.000 1.094 99 D CA 1.194 55.110 54.000 -0.140 0.000 0.846 99 D CB 0.825 41.575 40.800 -0.084 0.000 1.003 99 D HN 0.690 nan 8.370 nan 0.000 0.504 100 G N -0.197 108.468 108.800 -0.225 0.000 2.687 100 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 100 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 100 G C -1.801 172.876 174.900 -0.372 0.000 1.420 100 G CA -0.676 44.354 45.100 -0.117 0.000 0.796 100 G HN -0.069 nan 8.290 nan 0.000 0.485 101 F N -0.711 119.268 119.950 0.049 0.000 2.576 101 F HA 0.753 5.280 4.527 -0.000 0.000 0.313 101 F C 0.005 175.784 175.800 -0.035 0.000 1.078 101 F CA -0.709 57.323 58.000 0.053 0.000 0.921 101 F CB 2.687 41.768 39.000 0.136 0.000 1.232 101 F HN 0.199 nan 8.300 nan 0.000 0.459 102 I N 1.541 122.127 120.570 0.027 0.000 2.607 102 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 102 I C -0.666 175.158 176.117 -0.487 0.000 1.129 102 I CA -0.351 60.853 61.300 -0.160 0.000 1.042 102 I CB 2.301 40.208 38.000 -0.154 0.000 1.242 102 I HN 0.586 nan 8.210 nan 0.000 0.421 106 G N -0.641 107.791 108.800 -0.614 0.000 2.451 106 G HA2 0.592 4.551 3.960 -0.000 0.000 0.292 106 G HA3 0.592 4.551 3.960 -0.000 0.000 0.292 106 G C -0.636 174.094 174.900 -0.282 0.000 1.427 106 G CA 0.099 44.988 45.100 -0.352 0.000 0.792 106 G HN 0.683 nan 8.290 nan 0.000 0.498 107 G N -1.175 107.523 108.800 -0.169 0.000 2.641 107 G HA2 0.492 4.452 3.960 -0.000 0.000 0.239 107 G HA3 0.492 4.452 3.960 -0.000 0.000 0.239 107 G C 0.922 175.814 174.900 -0.014 0.000 1.402 107 G CA -0.292 44.719 45.100 -0.148 0.000 1.046 107 G HN 0.409 nan 8.290 nan 0.000 0.565 108 F N 1.043 121.131 119.950 0.231 0.000 2.111 108 F HA -0.164 4.362 4.527 -0.000 0.000 0.300 108 F C 2.883 178.811 175.800 0.213 0.000 1.088 108 F CA 1.804 59.964 58.000 0.265 0.000 1.243 108 F CB -0.915 38.191 39.000 0.177 0.000 0.996 108 F HN 0.402 nan 8.300 nan 0.000 0.483 109 G N -1.048 107.941 108.800 0.314 0.000 2.421 109 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.216 109 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.216 109 G C 1.706 176.700 174.900 0.157 0.000 1.171 109 G CA 1.473 46.694 45.100 0.202 0.000 0.775 109 G HN 0.351 nan 8.290 nan 0.000 0.543 110 T N 0.411 115.031 114.554 0.110 0.000 2.746 110 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 110 T C 2.132 176.913 174.700 0.136 0.000 1.039 110 T CA 1.352 63.536 62.100 0.141 0.000 1.142 110 T CB -0.345 68.543 68.868 0.034 0.000 0.866 110 T HN 0.295 nan 8.240 nan 0.000 0.444 111 Y N 1.712 122.118 120.300 0.177 0.000 2.128 111 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 111 Y C 2.688 178.630 175.900 0.070 0.000 1.154 111 Y CA 0.685 58.809 58.100 0.040 0.000 1.149 111 Y CB -0.570 37.947 38.460 0.096 0.000 0.976 111 Y HN 0.151 nan 8.280 nan 0.000 0.505 112 E N 1.039 121.464 120.200 0.376 0.000 2.097 112 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 112 E C 1.959 178.660 176.600 0.169 0.000 1.000 112 E CA 1.757 58.355 56.400 0.329 0.000 0.804 112 E CB -0.134 29.708 29.700 0.236 0.000 0.740 112 E HN 0.660 nan 8.360 nan 0.000 0.454 113 E N -0.389 119.820 120.200 0.015 0.000 2.152 113 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 113 E C 2.254 178.714 176.600 -0.234 0.000 0.983 113 E CA 0.663 56.899 56.400 -0.273 0.000 0.818 113 E CB -0.097 29.172 29.700 -0.718 0.000 0.758 113 E HN 0.170 nan 8.360 nan 0.000 0.467 114 L N -0.078 121.169 121.223 0.039 0.000 2.056 114 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 114 L C 1.717 178.579 176.870 -0.014 0.000 1.078 114 L CA 1.616 56.518 54.840 0.102 0.000 0.749 114 L CB -0.434 41.631 42.059 0.011 0.000 0.901 114 L HN 0.120 nan 8.230 nan 0.000 0.433 115 F N -0.096 119.923 119.950 0.115 0.000 2.146 115 F HA -0.117 4.409 4.527 -0.000 0.000 0.298 115 F C 2.634 178.441 175.800 0.012 0.000 1.096 115 F CA 1.189 59.225 58.000 0.059 0.000 1.275 115 F CB -0.849 38.190 39.000 0.066 0.000 1.008 115 F HN 0.118 nan 8.300 nan 0.000 0.480 116 E N 0.524 120.843 120.200 0.199 0.000 2.070 116 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 116 E C 2.453 179.129 176.600 0.126 0.000 1.004 116 E CA 1.458 57.948 56.400 0.151 0.000 0.805 116 E CB -0.495 29.250 29.700 0.075 0.000 0.744 116 E HN 0.209 nan 8.360 nan 0.000 0.451 117 V N 1.196 121.092 119.914 -0.029 0.000 2.515 117 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 117 V C 2.546 178.585 176.094 -0.091 0.000 1.058 117 V CA 1.126 63.318 62.300 -0.180 0.000 1.064 117 V CB -0.424 31.118 31.823 -0.468 0.000 0.675 117 V HN 0.212 nan 8.190 nan 0.000 0.461 118 L N -1.108 120.105 121.223 -0.017 0.000 2.056 118 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 118 L C 2.714 179.554 176.870 -0.049 0.000 1.078 118 L CA 1.336 56.171 54.840 -0.008 0.000 0.749 118 L CB -0.770 41.351 42.059 0.103 0.000 0.901 118 L HN 0.371 nan 8.230 nan 0.000 0.433 119 C N -0.410 118.842 119.300 -0.079 0.000 2.336 119 C HA -0.219 4.241 4.460 -0.000 0.000 0.275 119 C C 0.970 175.724 174.990 -0.393 0.000 1.175 119 C CA 0.623 59.437 59.018 -0.340 0.000 1.771 119 C CB -1.198 26.145 27.740 -0.663 0.000 2.030 119 C HN 0.545 nan 8.230 nan 0.000 0.442 120 W N 0.035 121.315 121.300 -0.033 0.000 2.292 120 W HA 0.580 5.240 4.660 -0.000 0.000 0.352 120 W C 0.447 176.918 176.519 -0.081 0.000 0.962 120 W CA 0.142 57.466 57.345 -0.034 0.000 1.496 120 W CB -0.228 29.225 29.460 -0.011 0.000 1.381 120 W HN 0.316 nan 8.180 nan 0.000 0.363 121 A N 1.229 124.051 122.820 0.003 0.000 1.853 121 A HA -0.010 4.310 4.320 -0.000 0.000 0.204 121 A C 1.711 179.248 177.584 -0.078 0.000 1.724 121 A CA 0.232 52.221 52.037 -0.079 0.000 1.105 121 A CB 0.226 19.081 19.000 -0.241 0.000 1.101 121 A HN 0.367 nan 8.150 nan 0.000 0.495 122 Q N 0.447 120.142 119.800 -0.174 0.000 2.311 122 Q HA 0.198 4.538 4.340 -0.000 0.000 0.203 122 Q C 0.212 176.251 176.000 0.065 0.000 0.954 122 Q CA 0.486 56.277 55.803 -0.020 0.000 0.885 122 Q CB -0.460 28.362 28.738 0.139 0.000 0.963 122 Q HN 0.657 nan 8.270 nan 0.000 0.471 123 I N 1.145 121.769 120.570 0.090 0.000 2.662 123 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 123 I C 1.071 177.240 176.117 0.087 0.000 1.161 123 I CA 0.745 62.113 61.300 0.114 0.000 1.415 123 I CB -0.310 37.803 38.000 0.187 0.000 1.385 123 I HN 0.403 nan 8.210 nan 0.000 0.552 124 G N 5.748 114.576 108.800 0.046 0.000 2.466 124 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 124 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 124 G C -0.140 174.749 174.900 -0.018 0.000 1.237 124 G CA 0.073 45.164 45.100 -0.015 0.000 0.954 124 G HN 0.589 nan 8.290 nan 0.000 0.580 125 I N -0.806 119.721 120.570 -0.071 0.000 4.620 125 I HA 0.365 4.535 4.170 -0.000 0.000 0.347 125 I C 1.724 177.871 176.117 0.050 0.000 1.302 125 I CA 0.410 61.702 61.300 -0.012 0.000 1.277 125 I CB 0.090 38.075 38.000 -0.025 0.000 1.566 125 I HN 0.601 nan 8.210 nan 0.000 0.547 126 H N 1.946 121.056 119.070 0.066 0.000 2.289 126 H HA -0.093 4.463 4.556 -0.000 0.000 0.294 126 H C 0.459 175.838 175.328 0.086 0.000 1.095 126 H CA 1.664 57.757 56.048 0.075 0.000 1.256 126 H CB -0.369 29.447 29.762 0.090 0.000 1.359 126 H HN 0.373 nan 8.280 nan 0.000 0.487 127 Q N 0.595 120.529 119.800 0.222 0.000 2.435 127 Q HA -0.200 4.140 4.340 -0.000 0.000 0.312 127 Q C -0.467 175.640 176.000 0.179 0.000 1.333 127 Q CA 0.407 56.306 55.803 0.160 0.000 0.883 127 Q CB -1.218 27.596 28.738 0.128 0.000 1.170 127 Q HN 0.484 nan 8.270 nan 0.000 0.443 128 K N 0.959 121.486 120.400 0.212 0.000 2.401 128 K HA 0.225 4.545 4.320 -0.000 0.000 0.278 128 K C -2.148 174.605 176.600 0.255 0.000 1.018 128 K CA -1.368 55.052 56.287 0.222 0.000 0.981 128 K CB 0.293 32.964 32.500 0.285 0.000 0.933 128 K HN -0.024 nan 8.250 nan 0.000 0.477 129 P HA 0.110 nan 4.420 nan 0.000 0.270 129 P C -0.622 176.864 177.300 0.310 0.000 1.223 129 P CA 0.047 63.310 63.100 0.272 0.000 0.785 129 P CB 0.530 32.363 31.700 0.222 0.000 0.923 130 I N 0.861 121.597 120.570 0.277 0.000 2.531 130 I HA 0.372 4.541 4.170 -0.000 0.000 0.283 130 I C 0.340 176.556 176.117 0.165 0.000 1.083 130 I CA -0.428 61.002 61.300 0.216 0.000 1.071 130 I CB 1.823 39.884 38.000 0.102 0.000 1.210 130 I HN 0.329 nan 8.210 nan 0.000 0.450 131 G N 6.493 115.368 108.800 0.125 0.000 2.389 131 G HA2 0.750 4.709 3.960 -0.000 0.000 0.328 131 G HA3 0.750 4.709 3.960 -0.000 0.000 0.328 131 G C -0.798 174.068 174.900 -0.056 0.000 1.133 131 G CA -0.518 44.630 45.100 0.080 0.000 0.891 131 G HN 0.453 nan 8.290 nan 0.000 0.485 132 L N 1.982 123.168 121.223 -0.061 0.000 2.324 132 L HA 0.185 4.525 4.340 -0.000 0.000 0.274 132 L C -0.722 176.227 176.870 0.132 0.000 1.012 132 L CA -0.983 53.713 54.840 -0.240 0.000 0.859 132 L CB 1.374 43.181 42.059 -0.420 0.000 1.224 132 L HN 0.531 nan 8.230 nan 0.000 0.429 133 Y N 3.395 123.742 120.300 0.078 0.000 2.529 133 Y HA -0.035 4.514 4.550 -0.000 0.000 0.342 133 Y C 0.767 176.888 175.900 0.369 0.000 1.249 133 Y CA -0.355 57.849 58.100 0.172 0.000 1.810 133 Y CB -0.301 38.218 38.460 0.098 0.000 1.653 133 Y HN 0.503 nan 8.280 nan 0.000 0.451 134 N N 3.855 122.716 118.700 0.268 0.000 2.466 134 N HA 0.127 4.867 4.740 -0.000 0.000 0.263 134 N C -1.438 174.062 175.510 -0.016 0.000 1.178 134 N CA -0.004 53.193 53.050 0.246 0.000 0.983 134 N CB 0.184 38.815 38.487 0.240 0.000 1.331 134 N HN 0.213 nan 8.380 nan 0.000 0.500 135 V N 4.144 124.040 119.914 -0.031 0.000 2.364 135 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 135 V C 0.118 176.284 176.094 0.120 0.000 1.036 135 V CA -0.737 61.542 62.300 -0.036 0.000 0.880 135 V CB 0.663 32.512 31.823 0.043 0.000 0.991 135 V HN 0.795 nan 8.190 nan 0.000 0.460 136 N N 3.731 122.438 118.700 0.011 0.000 2.776 136 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 136 N C 0.977 176.532 175.510 0.075 0.000 1.111 136 N CA 1.379 54.439 53.050 0.017 0.000 0.711 136 N CB -1.329 37.138 38.487 -0.032 0.000 1.065 136 N HN 1.460 nan 8.380 nan 0.000 0.556 137 G N -0.773 108.066 108.800 0.064 0.000 2.356 137 G HA2 -0.412 3.547 3.960 -0.000 0.000 0.296 137 G HA3 -0.412 3.547 3.960 -0.000 0.000 0.296 137 G C 0.644 175.581 174.900 0.061 0.000 1.022 137 G CA 0.749 45.887 45.100 0.064 0.000 0.961 137 G HN 0.604 nan 8.290 nan 0.000 0.510 138 Y N -0.418 119.837 120.300 -0.076 0.000 2.242 138 Y HA 0.208 4.757 4.550 -0.000 0.000 0.291 138 Y C 1.964 177.690 175.900 -0.290 0.000 1.137 138 Y CA 1.735 59.694 58.100 -0.234 0.000 1.181 138 Y CB -0.014 38.160 38.460 -0.476 0.000 0.989 138 Y HN 0.296 nan 8.280 nan 0.000 0.527 139 F N 0.530 120.545 119.950 0.108 0.000 2.664 139 F HA 0.101 4.628 4.527 -0.000 0.000 0.301 139 F C 1.751 177.566 175.800 0.025 0.000 1.126 139 F CA -0.327 57.715 58.000 0.070 0.000 1.373 139 F CB -0.231 38.844 39.000 0.125 0.000 1.042 139 F HN 0.057 nan 8.300 nan 0.000 0.535 140 E N 0.454 120.719 120.200 0.108 0.000 2.031 140 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 140 E C -0.874 175.757 176.600 0.051 0.000 0.994 140 E CA 0.850 57.293 56.400 0.072 0.000 0.800 140 E CB -1.769 27.946 29.700 0.025 0.000 0.752 140 E HN 0.302 nan 8.360 nan 0.000 0.447 147 K N 0.032 120.501 120.400 0.115 0.000 2.113 147 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 147 K C 1.986 178.663 176.600 0.128 0.000 1.047 147 K CA 2.598 58.945 56.287 0.100 0.000 0.928 147 K CB -0.225 32.332 32.500 0.094 0.000 0.716 147 K HN 0.618 nan 8.250 nan 0.000 0.446 148 Y N 1.028 121.354 120.300 0.043 0.000 2.395 148 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 148 Y C 2.033 177.975 175.900 0.069 0.000 1.123 148 Y CA 0.926 59.053 58.100 0.044 0.000 1.227 148 Y CB 0.145 38.630 38.460 0.043 0.000 1.012 148 Y HN -0.093 nan 8.280 nan 0.000 0.552 149 S N 0.049 115.782 115.700 0.055 0.000 2.461 149 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 149 S C 1.906 176.510 174.600 0.006 0.000 1.005 149 S CA 1.203 59.429 58.200 0.043 0.000 0.942 149 S CB -0.174 63.097 63.200 0.118 0.000 0.776 149 S HN 0.465 nan 8.310 nan 0.000 0.514 150 I N 1.221 121.778 120.570 -0.022 0.000 2.400 150 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 150 I C 2.699 178.746 176.117 -0.117 0.000 1.109 150 I CA 0.828 62.093 61.300 -0.057 0.000 1.425 150 I CB -0.326 37.654 38.000 -0.033 0.000 1.094 150 I HN 0.301 nan 8.210 nan 0.000 0.425 151 Q N 1.196 120.922 119.800 -0.124 0.000 2.096 151 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 151 Q C 1.604 177.461 176.000 -0.239 0.000 0.982 151 Q CA 1.500 57.213 55.803 -0.149 0.000 0.850 151 Q CB 0.121 28.791 28.738 -0.114 0.000 0.901 151 Q HN 0.389 nan 8.270 nan 0.000 0.422 152 E N -0.645 119.345 120.200 -0.350 0.000 2.511 152 E HA 0.023 4.373 4.350 -0.000 0.000 0.196 152 E C 0.653 176.899 176.600 -0.591 0.000 1.066 152 E CA 0.761 56.896 56.400 -0.442 0.000 0.871 152 E CB 0.128 29.565 29.700 -0.438 0.000 0.863 152 E HN 0.573 nan 8.360 nan 0.000 0.520 153 G N 1.211 109.766 108.800 -0.407 0.000 2.272 153 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.280 153 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.280 153 G C 0.238 174.865 174.900 -0.455 0.000 1.067 153 G CA 0.168 45.038 45.100 -0.385 0.000 0.902 153 G HN 0.253 nan 8.290 nan 0.000 0.500 154 F N 0.738 120.613 119.950 -0.124 0.000 2.706 154 F HA 0.396 4.923 4.527 -0.000 0.000 0.308 154 F C 1.347 177.082 175.800 -0.108 0.000 1.095 154 F CA 0.215 58.148 58.000 -0.111 0.000 1.244 154 F CB 0.752 39.685 39.000 -0.112 0.000 1.063 154 F HN 0.548 nan 8.300 nan 0.000 0.582 155 S N -1.425 114.292 115.700 0.029 0.000 2.537 155 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 155 S C -0.914 173.581 174.600 -0.175 0.000 1.142 155 S CA -1.106 57.059 58.200 -0.059 0.000 0.870 155 S CB 1.433 64.636 63.200 0.004 0.000 1.112 155 S HN 0.150 nan 8.310 nan 0.000 0.466 156 N N 0.615 119.092 118.700 -0.372 0.000 2.454 156 N HA -0.012 4.727 4.740 -0.000 0.000 0.254 156 N C 0.991 176.320 175.510 -0.302 0.000 1.228 156 N CA -0.136 52.668 53.050 -0.410 0.000 0.900 156 N CB 0.542 38.646 38.487 -0.638 0.000 1.089 156 N HN 0.748 nan 8.380 nan 0.000 0.449 157 E N 1.615 121.715 120.200 -0.166 0.000 2.216 157 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 157 E C 1.514 178.084 176.600 -0.050 0.000 0.988 157 E CA 0.831 57.179 56.400 -0.087 0.000 0.834 157 E CB -0.008 29.651 29.700 -0.068 0.000 0.772 157 E HN 0.745 nan 8.360 nan 0.000 0.479 158 S N -0.817 114.851 115.700 -0.053 0.000 2.423 158 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 158 S C 1.717 176.384 174.600 0.112 0.000 1.014 158 S CA 0.880 59.090 58.200 0.017 0.000 0.965 158 S CB -0.810 62.410 63.200 0.034 0.000 0.785 158 S HN 0.461 nan 8.310 nan 0.000 0.495 159 H N 0.562 119.623 119.070 -0.016 0.000 2.489 159 H HA 0.034 4.590 4.556 -0.000 0.000 0.293 159 H C 2.192 177.503 175.328 -0.028 0.000 1.066 159 H CA 0.867 56.908 56.048 -0.011 0.000 1.305 159 H CB -0.078 29.683 29.762 -0.002 0.000 1.386 159 H HN 0.246 nan 8.280 nan 0.000 0.551 160 L N 2.403 123.677 121.223 0.086 0.000 2.079 160 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 160 L C 2.126 178.962 176.870 -0.056 0.000 1.081 160 L CA 1.826 56.672 54.840 0.011 0.000 0.752 160 L CB -0.581 41.477 42.059 -0.001 0.000 0.896 160 L HN 0.373 nan 8.230 nan 0.000 0.433 161 K N -0.992 119.374 120.400 -0.057 0.000 2.585 161 K HA -0.150 4.169 4.320 -0.000 0.000 0.194 161 K C 1.604 178.133 176.600 -0.118 0.000 1.037 161 K CA 0.876 57.093 56.287 -0.116 0.000 0.964 161 K CB -0.137 32.289 32.500 -0.122 0.000 0.787 161 K HN 0.274 nan 8.250 nan 0.000 0.488 162 L N 0.895 122.064 121.223 -0.091 0.000 2.298 162 L HA 0.257 4.597 4.340 -0.000 0.000 0.209 162 L C 1.243 177.992 176.870 -0.202 0.000 1.084 162 L CA 0.429 55.236 54.840 -0.054 0.000 0.816 162 L CB 0.070 42.131 42.059 0.004 0.000 0.967 162 L HN 0.245 nan 8.230 nan 0.000 0.460 163 I N -0.689 119.724 120.570 -0.261 0.000 2.532 163 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 163 I C -0.480 175.332 176.117 -0.508 0.000 1.014 163 I CA -0.232 60.921 61.300 -0.245 0.000 1.340 163 I CB 0.531 38.474 38.000 -0.096 0.000 1.422 163 I HN 0.145 nan 8.210 nan 0.000 0.528 164 H N 4.114 123.218 119.070 0.058 0.000 2.980 164 H HA 0.425 4.981 4.556 -0.000 0.000 0.367 164 H C -1.334 174.021 175.328 0.045 0.000 1.206 164 H CA -0.827 55.263 56.048 0.070 0.000 1.126 164 H CB 2.081 31.893 29.762 0.084 0.000 1.838 164 H HN 0.460 nan 8.280 nan 0.000 0.552 165 S N 0.774 116.584 115.700 0.184 0.000 2.541 165 S HA 0.642 5.112 4.470 -0.000 0.000 0.280 165 S C -1.005 173.669 174.600 0.123 0.000 1.112 165 S CA -0.374 57.906 58.200 0.133 0.000 0.925 165 S CB 1.626 64.895 63.200 0.115 0.000 1.067 165 S HN 0.758 nan 8.310 nan 0.000 0.479 166 S N 1.468 117.236 115.700 0.114 0.000 2.656 166 S HA 0.507 4.977 4.470 -0.000 0.000 0.265 166 S C -0.329 174.286 174.600 0.025 0.000 1.110 166 S CA 0.163 58.405 58.200 0.069 0.000 0.821 166 S CB 0.540 63.777 63.200 0.061 0.000 1.099 166 S HN 1.180 nan 8.310 nan 0.000 0.471 167 S N 0.586 116.260 115.700 -0.043 0.000 2.632 167 S HA 0.416 4.886 4.470 -0.000 0.000 0.237 167 S C 0.029 174.535 174.600 -0.156 0.000 1.037 167 S CA -0.539 57.551 58.200 -0.183 0.000 1.009 167 S CB 0.044 63.159 63.200 -0.142 0.000 0.974 167 S HN 0.562 nan 8.310 nan 0.000 0.544 168 R N 2.185 122.655 120.500 -0.050 0.000 2.215 168 R HA 0.374 4.714 4.340 -0.000 0.000 0.337 168 R C -2.358 173.927 176.300 -0.024 0.000 1.010 168 R CA -2.225 53.849 56.100 -0.044 0.000 0.871 168 R CB 0.644 30.904 30.300 -0.067 0.000 1.134 168 R HN 0.072 nan 8.270 nan 0.000 0.477 169 P HA -0.272 nan 4.420 nan 0.000 0.216 169 P C 0.841 177.873 177.300 -0.445 0.000 1.167 169 P CA 1.638 64.677 63.100 -0.101 0.000 0.914 169 P CB 0.188 31.796 31.700 -0.153 0.000 0.793 170 D N -0.612 119.296 120.400 -0.820 0.000 2.221 170 D HA -0.219 4.421 4.640 -0.000 0.000 0.204 170 D C 1.857 177.999 176.300 -0.264 0.000 0.982 170 D CA 1.153 54.632 54.000 -0.870 0.000 0.857 170 D CB -0.730 39.695 40.800 -0.625 0.000 0.934 170 D HN 0.342 nan 8.370 nan 0.000 0.475 171 E N 0.359 120.456 120.200 -0.173 0.000 2.076 171 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 171 E C 2.460 179.029 176.600 -0.051 0.000 0.979 171 E CA -0.020 56.332 56.400 -0.079 0.000 0.807 171 E CB 0.033 29.703 29.700 -0.050 0.000 0.761 171 E HN 0.215 nan 8.360 nan 0.000 0.454 172 L N 0.935 122.144 121.223 -0.024 0.000 1.955 172 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 172 L C 2.449 179.302 176.870 -0.029 0.000 1.072 172 L CA 1.399 56.246 54.840 0.011 0.000 0.755 172 L CB -0.273 41.836 42.059 0.083 0.000 0.888 172 L HN 0.270 nan 8.230 nan 0.000 0.432 173 I N -0.557 120.011 120.570 -0.003 0.000 2.423 173 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 173 I C 2.522 178.628 176.117 -0.020 0.000 1.151 173 I CA 0.815 62.127 61.300 0.020 0.000 1.421 173 I CB -0.358 37.727 38.000 0.142 0.000 1.079 173 I HN 0.413 nan 8.210 nan 0.000 0.431 174 E N 1.151 121.331 120.200 -0.034 0.000 2.028 174 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 174 E C 1.118 177.624 176.600 -0.156 0.000 0.984 174 E CA 0.839 57.201 56.400 -0.065 0.000 0.800 174 E CB -0.059 29.612 29.700 -0.049 0.000 0.758 174 E HN 0.531 nan 8.360 nan 0.000 0.448 178 N N 0.124 118.705 118.700 -0.199 0.000 2.297 178 N HA 0.085 4.825 4.740 -0.000 0.000 0.232 178 N C -0.730 174.664 175.510 -0.192 0.000 1.311 178 N CA 0.143 52.988 53.050 -0.342 0.000 0.897 178 N CB 0.335 38.412 38.487 -0.683 0.000 1.137 178 N HN -0.087 nan 8.380 nan 0.000 0.449 179 Y N 0.000 120.325 120.300 0.042 0.000 2.660 179 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 179 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 179 Y CB 0.000 38.516 38.460 0.094 0.000 1.050 179 Y HN 0.000 nan 8.280 nan 0.000 0.758