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 3ci6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNXQLDTLRR IVQEINSSVS LHDSLDIXVN QVADAXKVDV CSIYLLDERN DATA SEQUENCE QRYLLXASKG LNPESVGHVS LQLSEGLVGL VGQREEIVNL ENASKHERFX DATA SEQUENCE XXXXXXXXIY NSFLGVPVXY RRKVXGVLVV QNKQPQDFSE AAESFLVTLC DATA SEQUENCE AQLSGVIAHA HAVGNI 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 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 6 L N 1.299 122.576 121.223 0.090 0.000 2.012 6 L HA -0.205 4.137 4.340 0.002 0.000 0.210 6 L C 1.162 178.075 176.870 0.072 0.000 1.073 6 L CA 1.775 56.660 54.840 0.076 0.000 0.748 6 L CB -0.335 41.752 42.059 0.046 0.000 0.891 6 L HN 0.296 nan 8.230 nan 0.000 0.431 7 D N -0.795 119.640 120.400 0.057 0.000 2.144 7 D HA -0.129 4.512 4.640 0.002 0.000 0.200 7 D C 2.188 178.528 176.300 0.068 0.000 0.978 7 D CA 1.431 55.460 54.000 0.048 0.000 0.833 7 D CB -0.177 40.641 40.800 0.030 0.000 0.961 7 D HN 0.237 nan 8.370 nan 0.000 0.470 8 T N 0.986 115.600 114.554 0.099 0.000 2.777 8 T HA -0.045 4.306 4.350 0.002 0.000 0.266 8 T C 2.222 177.041 174.700 0.199 0.000 1.040 8 T CA 0.449 62.639 62.100 0.149 0.000 1.141 8 T CB -0.250 68.715 68.868 0.162 0.000 0.868 8 T HN 0.108 nan 8.240 nan 0.000 0.444 9 L N 0.671 122.028 121.223 0.224 0.000 2.042 9 L HA -0.147 4.194 4.340 0.002 0.000 0.210 9 L C 2.886 179.780 176.870 0.040 0.000 1.076 9 L CA 1.501 56.399 54.840 0.096 0.000 0.749 9 L CB -0.500 41.593 42.059 0.057 0.000 0.893 9 L HN 0.188 nan 8.230 nan 0.000 0.432 10 R N 0.367 120.895 120.500 0.047 0.000 2.083 10 R HA -0.227 4.114 4.340 0.002 0.000 0.237 10 R C 2.486 178.799 176.300 0.022 0.000 1.137 10 R CA 1.862 57.977 56.100 0.025 0.000 0.951 10 R CB -0.217 30.098 30.300 0.025 0.000 0.851 10 R HN 0.227 nan 8.270 nan 0.000 0.434 11 R N 0.400 120.921 120.500 0.036 0.000 2.081 11 R HA -0.088 4.253 4.340 0.002 0.000 0.235 11 R C 2.302 178.616 176.300 0.024 0.000 1.131 11 R CA 1.750 57.868 56.100 0.030 0.000 0.960 11 R CB -0.245 30.078 30.300 0.039 0.000 0.856 11 R HN 0.308 nan 8.270 nan 0.000 0.436 12 I N 0.770 121.359 120.570 0.032 0.000 2.202 12 I HA -0.244 3.927 4.170 0.002 0.000 0.242 12 I C 2.417 178.526 176.117 -0.014 0.000 1.091 12 I CA 1.329 62.636 61.300 0.012 0.000 1.368 12 I CB -0.366 37.640 38.000 0.009 0.000 1.058 12 I HN 0.169 nan 8.210 nan 0.000 0.410 13 V N -1.236 118.665 119.914 -0.023 0.000 2.515 13 V HA -0.257 3.864 4.120 0.002 0.000 0.250 13 V C 2.149 178.231 176.094 -0.020 0.000 1.058 13 V CA 1.440 63.721 62.300 -0.031 0.000 1.064 13 V CB -1.017 30.785 31.823 -0.036 0.000 0.675 13 V HN 0.454 nan 8.190 nan 0.000 0.461 14 Q N -0.117 119.676 119.800 -0.010 0.000 2.124 14 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 14 Q C 2.427 178.422 176.000 -0.009 0.000 0.977 14 Q CA 1.881 57.680 55.803 -0.008 0.000 0.850 14 Q CB -0.179 28.558 28.738 -0.002 0.000 0.901 14 Q HN 0.697 nan 8.270 nan 0.000 0.429 15 E N 0.570 120.766 120.200 -0.007 0.000 2.051 15 E HA -0.163 4.188 4.350 0.002 0.000 0.192 15 E C 2.050 178.642 176.600 -0.014 0.000 0.991 15 E CA 0.820 57.215 56.400 -0.007 0.000 0.799 15 E CB -0.143 29.555 29.700 -0.003 0.000 0.748 15 E HN 0.345 nan 8.360 nan 0.000 0.449 16 I N 2.091 122.649 120.570 -0.020 0.000 2.264 16 I HA -0.240 3.932 4.170 0.002 0.000 0.248 16 I C 1.728 177.828 176.117 -0.028 0.000 1.111 16 I CA 1.001 62.285 61.300 -0.027 0.000 1.382 16 I CB -1.203 36.775 38.000 -0.036 0.000 1.060 16 I HN 0.065 nan 8.210 nan 0.000 0.418 17 N N 1.171 119.855 118.700 -0.026 0.000 2.272 17 N HA -0.135 4.606 4.740 0.002 0.000 0.185 17 N C 1.566 177.062 175.510 -0.024 0.000 1.014 17 N CA 1.532 54.566 53.050 -0.027 0.000 0.870 17 N CB -0.248 38.225 38.487 -0.022 0.000 0.975 17 N HN 0.455 nan 8.380 nan 0.000 0.433 18 S N -1.464 114.225 115.700 -0.018 0.000 2.583 18 S HA 0.286 4.758 4.470 0.002 0.000 0.239 18 S C 0.374 174.967 174.600 -0.012 0.000 0.966 18 S CA -0.716 57.475 58.200 -0.014 0.000 0.973 18 S CB 0.114 63.308 63.200 -0.010 0.000 0.794 18 S HN -0.096 nan 8.310 nan 0.000 0.463 19 S N 1.717 117.408 115.700 -0.015 0.000 2.566 19 S HA 0.161 4.632 4.470 0.002 0.000 0.280 19 S C 1.400 175.997 174.600 -0.006 0.000 1.343 19 S CA 0.021 58.215 58.200 -0.010 0.000 1.036 19 S CB 1.234 64.426 63.200 -0.014 0.000 0.866 19 S HN 0.711 nan 8.310 nan 0.000 0.526 20 V N -0.945 118.971 119.914 0.003 0.000 3.621 20 V HA 0.406 4.528 4.120 0.002 0.000 0.285 20 V C 0.345 176.450 176.094 0.018 0.000 1.346 20 V CA 0.475 62.779 62.300 0.008 0.000 1.104 20 V CB -0.911 30.916 31.823 0.007 0.000 0.913 20 V HN 0.844 nan 8.190 nan 0.000 0.432 21 S N -1.250 114.465 115.700 0.025 0.000 2.643 21 S HA 0.426 4.897 4.470 0.002 0.000 0.266 21 S C -0.096 174.527 174.600 0.037 0.000 1.130 21 S CA 0.028 58.255 58.200 0.044 0.000 0.817 21 S CB 1.608 64.846 63.200 0.063 0.000 1.107 21 S HN 0.371 nan 8.310 nan 0.000 0.471 22 L N 1.223 122.471 121.223 0.041 0.000 2.012 22 L HA 0.063 4.404 4.340 0.002 0.000 0.210 22 L C 2.235 179.060 176.870 -0.075 0.000 1.073 22 L CA 2.407 57.228 54.840 -0.031 0.000 0.748 22 L CB -1.286 40.728 42.059 -0.076 0.000 0.891 22 L HN 0.914 nan 8.230 nan 0.000 0.431 23 H N -1.040 118.009 119.070 -0.035 0.000 2.387 23 H HA -0.147 4.410 4.556 0.003 0.000 0.299 23 H C 1.932 177.242 175.328 -0.030 0.000 1.090 23 H CA 1.680 57.707 56.048 -0.035 0.000 1.332 23 H CB -0.240 29.502 29.762 -0.034 0.000 1.386 23 H HN 0.484 nan 8.280 nan 0.000 0.516 24 D N -0.344 120.107 120.400 0.084 0.000 2.117 24 D HA -0.122 4.519 4.640 0.002 0.000 0.197 24 D C 2.127 178.429 176.300 0.003 0.000 0.987 24 D CA 1.468 55.490 54.000 0.036 0.000 0.829 24 D CB -0.088 40.727 40.800 0.026 0.000 0.961 24 D HN 0.183 nan 8.370 nan 0.000 0.460 25 S N -0.402 115.291 115.700 -0.013 0.000 2.370 25 S HA -0.117 4.354 4.470 0.002 0.000 0.226 25 S C 2.129 176.700 174.600 -0.047 0.000 1.033 25 S CA 0.783 58.964 58.200 -0.033 0.000 1.011 25 S CB -0.304 62.871 63.200 -0.042 0.000 0.852 25 S HN 0.327 nan 8.310 nan 0.000 0.457 26 L N 0.916 122.098 121.223 -0.068 0.000 2.056 26 L HA -0.133 4.208 4.340 0.002 0.000 0.207 26 L C 2.134 178.971 176.870 -0.055 0.000 1.078 26 L CA 1.216 56.006 54.840 -0.082 0.000 0.749 26 L CB -0.637 41.340 42.059 -0.136 0.000 0.901 26 L HN 0.187 nan 8.230 nan 0.000 0.433 27 D N -0.019 120.363 120.400 -0.030 0.000 2.144 27 D HA 0.019 4.660 4.640 0.002 0.000 0.200 27 D C 1.197 177.488 176.300 -0.015 0.000 0.978 27 D CA 0.577 54.568 54.000 -0.015 0.000 0.833 27 D CB 0.068 40.873 40.800 0.008 0.000 0.961 27 D HN 0.113 nan 8.370 nan 0.000 0.470 31 N N 0.898 119.590 118.700 -0.014 0.000 2.106 31 N HA -0.119 4.622 4.740 0.002 0.000 0.188 31 N C 1.736 177.253 175.510 0.012 0.000 1.029 31 N CA 2.055 55.104 53.050 -0.001 0.000 0.848 31 N CB -0.153 38.335 38.487 0.001 0.000 1.007 31 N HN 0.588 nan 8.380 nan 0.000 0.423 32 Q N 0.807 120.616 119.800 0.015 0.000 2.079 32 Q HA -0.021 4.320 4.340 0.002 0.000 0.200 32 Q C 2.366 178.408 176.000 0.071 0.000 0.974 32 Q CA 0.703 56.529 55.803 0.038 0.000 0.840 32 Q CB -0.582 28.175 28.738 0.032 0.000 0.898 32 Q HN 0.199 nan 8.270 nan 0.000 0.430 33 V N 1.330 121.278 119.914 0.058 0.000 2.407 33 V HA -0.236 3.886 4.120 0.002 0.000 0.248 33 V C 2.394 178.534 176.094 0.076 0.000 1.055 33 V CA 1.665 64.026 62.300 0.102 0.000 1.049 33 V CB -1.057 30.790 31.823 0.039 0.000 0.662 33 V HN 0.314 nan 8.190 nan 0.000 0.455 34 A N -0.125 122.713 122.820 0.030 0.000 1.902 34 A HA -0.260 4.062 4.320 0.002 0.000 0.217 34 A C 2.003 179.605 177.584 0.030 0.000 1.181 34 A CA 2.098 54.146 52.037 0.019 0.000 0.623 34 A CB -0.614 18.388 19.000 0.003 0.000 0.818 34 A HN 0.528 nan 8.150 nan 0.000 0.443 35 D N 0.249 120.669 120.400 0.033 0.000 2.097 35 D HA 0.074 4.715 4.640 0.002 0.000 0.195 35 D C 1.493 177.806 176.300 0.023 0.000 0.989 35 D CA 1.243 55.260 54.000 0.028 0.000 0.827 35 D CB -0.651 40.166 40.800 0.029 0.000 0.966 35 D HN 0.473 nan 8.370 nan 0.000 0.456 39 V N -3.114 116.836 119.914 0.061 0.000 2.815 39 V HA 0.464 4.585 4.120 0.002 0.000 0.314 39 V C 0.723 176.845 176.094 0.047 0.000 1.064 39 V CA -0.697 61.648 62.300 0.074 0.000 0.952 39 V CB 1.932 33.801 31.823 0.077 0.000 1.020 39 V HN 0.113 nan 8.190 nan 0.000 0.439 40 D N 1.067 121.505 120.400 0.063 0.000 2.144 40 D HA 0.018 4.659 4.640 0.002 0.000 0.200 40 D C 0.469 176.762 176.300 -0.013 0.000 0.978 40 D CA 1.592 55.633 54.000 0.070 0.000 0.833 40 D CB 0.475 41.390 40.800 0.192 0.000 0.961 40 D HN 0.427 nan 8.370 nan 0.000 0.470 41 V N 0.194 120.043 119.914 -0.108 0.000 2.686 41 V HA 0.279 4.400 4.120 0.002 0.000 0.306 41 V C -0.709 175.299 176.094 -0.143 0.000 1.065 41 V CA -0.952 61.244 62.300 -0.173 0.000 0.894 41 V CB 2.770 34.352 31.823 -0.402 0.000 1.004 41 V HN 0.133 nan 8.190 nan 0.000 0.424 42 C N 4.055 123.290 119.300 -0.109 0.000 2.431 42 C HA 0.875 5.337 4.460 0.002 0.000 0.321 42 C C 0.029 174.954 174.990 -0.109 0.000 1.202 42 C CA 0.016 58.968 59.018 -0.110 0.000 1.398 42 C CB 0.863 28.556 27.740 -0.077 0.000 2.047 42 C HN 0.948 nan 8.230 nan 0.000 0.465 43 S N 4.650 120.280 115.700 -0.117 0.000 2.570 43 S HA 0.743 5.214 4.470 0.002 0.000 0.286 43 S C -1.216 173.294 174.600 -0.150 0.000 1.099 43 S CA -0.455 57.645 58.200 -0.166 0.000 0.913 43 S CB 1.478 64.549 63.200 -0.215 0.000 1.085 43 S HN 0.707 nan 8.310 nan 0.000 0.480 44 I N 2.367 122.797 120.570 -0.233 0.000 2.466 44 I HA 0.408 4.579 4.170 0.002 0.000 0.289 44 I C -1.584 174.398 176.117 -0.226 0.000 1.026 44 I CA -0.614 60.609 61.300 -0.128 0.000 1.078 44 I CB 1.345 39.290 38.000 -0.092 0.000 1.249 44 I HN 0.573 nan 8.210 nan 0.000 0.429 45 Y N 6.012 126.327 120.300 0.026 0.000 2.377 45 Y HA 0.584 5.136 4.550 0.002 0.000 0.339 45 Y C -0.189 175.798 175.900 0.145 0.000 1.011 45 Y CA -0.729 57.428 58.100 0.095 0.000 1.093 45 Y CB 1.469 40.006 38.460 0.128 0.000 1.201 45 Y HN 0.264 nan 8.280 nan 0.000 0.455 46 L N 4.253 125.635 121.223 0.265 0.000 2.317 46 L HA 0.400 4.741 4.340 0.002 0.000 0.281 46 L C -0.664 176.304 176.870 0.164 0.000 1.024 46 L CA -1.194 53.760 54.840 0.189 0.000 0.810 46 L CB 1.641 43.738 42.059 0.064 0.000 1.240 46 L HN 0.471 nan 8.230 nan 0.000 0.427 47 L N 2.980 124.252 121.223 0.082 0.000 2.410 47 L HA 0.167 4.508 4.340 0.002 0.000 0.273 47 L C -0.057 176.756 176.870 -0.095 0.000 1.152 47 L CA 0.433 55.142 54.840 -0.218 0.000 0.855 47 L CB 0.455 42.374 42.059 -0.233 0.000 1.129 47 L HN 0.456 nan 8.230 nan 0.000 0.463 48 D N 4.261 124.570 120.400 -0.150 0.000 2.485 48 D HA 0.053 4.694 4.640 0.002 0.000 0.221 48 D C 0.773 177.006 176.300 -0.112 0.000 1.112 48 D CA -0.063 53.895 54.000 -0.070 0.000 0.911 48 D CB 0.738 41.510 40.800 -0.046 0.000 1.019 48 D HN 0.800 nan 8.370 nan 0.000 0.516 49 E N 3.329 123.472 120.200 -0.096 0.000 2.085 49 E HA -0.252 4.099 4.350 0.002 0.000 0.194 49 E C 1.592 178.149 176.600 -0.072 0.000 0.994 49 E CA 0.707 57.046 56.400 -0.101 0.000 0.801 49 E CB 0.297 29.941 29.700 -0.093 0.000 0.743 49 E HN 0.307 nan 8.360 nan 0.000 0.453 50 R N 0.479 120.949 120.500 -0.051 0.000 2.103 50 R HA -0.134 4.207 4.340 0.002 0.000 0.242 50 R C 1.388 177.667 176.300 -0.035 0.000 1.142 50 R CA 2.371 58.449 56.100 -0.035 0.000 0.960 50 R CB -0.111 30.175 30.300 -0.023 0.000 0.858 50 R HN 0.227 nan 8.270 nan 0.000 0.439 51 N N -0.101 118.574 118.700 -0.042 0.000 2.280 51 N HA 0.012 4.754 4.740 0.002 0.000 0.192 51 N C -0.653 174.827 175.510 -0.050 0.000 1.109 51 N CA -0.109 52.920 53.050 -0.036 0.000 0.855 51 N CB 0.713 39.185 38.487 -0.025 0.000 0.974 51 N HN 0.037 nan 8.380 nan 0.000 0.482 52 Q N 0.548 120.299 119.800 -0.082 0.000 2.435 52 Q HA -0.226 4.115 4.340 0.002 0.000 0.312 52 Q C -0.606 175.322 176.000 -0.120 0.000 1.333 52 Q CA 0.975 56.714 55.803 -0.107 0.000 0.883 52 Q CB -1.432 27.276 28.738 -0.050 0.000 1.170 52 Q HN 0.664 nan 8.270 nan 0.000 0.443 53 R N -1.323 119.070 120.500 -0.178 0.000 2.795 53 R HA 0.591 4.932 4.340 0.002 0.000 0.275 53 R C -1.296 174.848 176.300 -0.260 0.000 0.981 53 R CA -0.748 55.283 56.100 -0.116 0.000 0.917 53 R CB 1.184 31.474 30.300 -0.017 0.000 1.202 53 R HN -0.025 nan 8.270 nan 0.000 0.469 54 Y N 1.911 122.244 120.300 0.054 0.000 2.331 54 Y HA 0.392 4.943 4.550 0.002 0.000 0.338 54 Y C 0.008 176.014 175.900 0.176 0.000 0.976 54 Y CA -0.689 57.471 58.100 0.100 0.000 1.137 54 Y CB 1.813 40.301 38.460 0.046 0.000 1.172 54 Y HN 0.273 nan 8.280 nan 0.000 0.478 55 L N 5.064 126.454 121.223 0.279 0.000 2.275 55 L HA 0.305 4.646 4.340 0.002 0.000 0.288 55 L C -0.018 176.982 176.870 0.217 0.000 1.046 55 L CA -0.813 54.152 54.840 0.209 0.000 0.805 55 L CB 1.083 43.195 42.059 0.089 0.000 1.193 55 L HN 0.537 nan 8.230 nan 0.000 0.426 59 S N 0.679 116.327 115.700 -0.086 0.000 2.535 59 S HA 0.642 5.113 4.470 0.002 0.000 0.272 59 S C -1.702 172.870 174.600 -0.047 0.000 1.149 59 S CA -0.506 57.643 58.200 -0.086 0.000 0.888 59 S CB 1.465 64.609 63.200 -0.094 0.000 1.110 59 S HN 0.966 nan 8.310 nan 0.000 0.463 60 K N 2.402 122.774 120.400 -0.046 0.000 2.307 60 K HA 0.588 4.909 4.320 0.002 0.000 0.263 60 K C 0.828 177.413 176.600 -0.025 0.000 0.973 60 K CA 0.557 56.830 56.287 -0.024 0.000 0.846 60 K CB 0.570 33.059 32.500 -0.019 0.000 1.100 60 K HN 1.220 nan 8.250 nan 0.000 0.438 61 G N 3.612 112.412 108.800 0.001 0.000 2.339 61 G HA2 -0.210 3.752 3.960 0.002 0.000 0.209 61 G HA3 -0.210 3.752 3.960 0.002 0.000 0.209 61 G C 0.026 174.958 174.900 0.053 0.000 1.015 61 G CA -0.125 44.989 45.100 0.023 0.000 0.635 61 G HN 0.483 nan 8.290 nan 0.000 0.499 62 L N 1.290 122.529 121.223 0.028 0.000 2.439 62 L HA 0.361 4.702 4.340 0.002 0.000 0.261 62 L C 0.943 177.848 176.870 0.058 0.000 1.153 62 L CA -0.887 53.993 54.840 0.066 0.000 0.808 62 L CB 0.485 42.573 42.059 0.048 0.000 1.126 62 L HN 0.257 nan 8.230 nan 0.000 0.460 63 N N 2.300 121.041 118.700 0.069 0.000 2.315 63 N HA -0.057 4.685 4.740 0.002 0.000 0.270 63 N C -1.822 173.709 175.510 0.035 0.000 1.329 63 N CA -0.781 52.298 53.050 0.047 0.000 0.860 63 N CB 1.174 39.687 38.487 0.043 0.000 1.095 63 N HN 0.312 nan 8.380 nan 0.000 0.487 64 P HA -0.137 nan 4.420 nan 0.000 0.216 64 P C 0.808 178.131 177.300 0.039 0.000 1.150 64 P CA 1.094 64.212 63.100 0.029 0.000 0.843 64 P CB 0.298 32.011 31.700 0.023 0.000 0.787 65 E N -0.626 119.581 120.200 0.012 0.000 2.267 65 E HA -0.101 4.250 4.350 0.002 0.000 0.197 65 E C 1.921 178.511 176.600 -0.016 0.000 0.998 65 E CA 0.932 57.311 56.400 -0.034 0.000 0.830 65 E CB -0.661 28.982 29.700 -0.095 0.000 0.751 65 E HN 0.296 nan 8.360 nan 0.000 0.491 66 S N 0.330 116.055 115.700 0.042 0.000 2.402 66 S HA -0.050 4.421 4.470 0.002 0.000 0.229 66 S C 1.138 175.835 174.600 0.162 0.000 1.021 66 S CA 0.156 58.412 58.200 0.094 0.000 0.974 66 S CB 0.113 63.359 63.200 0.077 0.000 0.800 66 S HN 0.011 nan 8.310 nan 0.000 0.484 67 V N 1.765 121.758 119.914 0.131 0.000 2.585 67 V HA 0.371 4.492 4.120 0.002 0.000 0.296 67 V C 1.466 177.641 176.094 0.135 0.000 1.035 67 V CA 0.699 63.053 62.300 0.089 0.000 1.084 67 V CB -0.001 31.850 31.823 0.047 0.000 0.953 67 V HN 0.605 nan 8.190 nan 0.000 0.483 68 G N 3.548 112.363 108.800 0.024 0.000 2.168 68 G HA2 -0.300 3.662 3.960 0.002 0.000 0.257 68 G HA3 -0.300 3.662 3.960 0.002 0.000 0.257 68 G C 0.279 174.992 174.900 -0.312 0.000 0.997 68 G CA 1.050 46.087 45.100 -0.106 0.000 0.708 68 G HN 0.985 nan 8.290 nan 0.000 0.520 69 H N -2.089 117.003 119.070 0.038 0.000 2.312 69 H HA 0.326 4.883 4.556 0.002 0.000 0.215 69 H C 1.183 176.548 175.328 0.062 0.000 0.870 69 H CA 0.160 56.234 56.048 0.043 0.000 0.982 69 H CB 0.444 30.227 29.762 0.035 0.000 1.330 69 H HN 0.261 nan 8.280 nan 0.000 0.399 70 V N 2.036 122.071 119.914 0.201 0.000 2.529 70 V HA 0.194 4.315 4.120 0.002 0.000 0.292 70 V C 0.207 176.418 176.094 0.196 0.000 1.028 70 V CA 0.319 62.728 62.300 0.182 0.000 1.074 70 V CB 0.907 32.846 31.823 0.195 0.000 0.958 70 V HN 0.379 nan 8.190 nan 0.000 0.481 71 S N 6.594 122.397 115.700 0.172 0.000 2.538 71 S HA 0.793 5.264 4.470 0.002 0.000 0.288 71 S C -1.216 173.472 174.600 0.147 0.000 1.108 71 S CA -0.731 57.568 58.200 0.164 0.000 0.971 71 S CB 1.112 64.377 63.200 0.109 0.000 1.041 71 S HN 0.524 nan 8.310 nan 0.000 0.483 72 L N 3.875 125.197 121.223 0.165 0.000 2.385 72 L HA 0.526 4.868 4.340 0.002 0.000 0.273 72 L C 0.081 177.042 176.870 0.153 0.000 0.990 72 L CA -0.778 54.137 54.840 0.125 0.000 0.821 72 L CB 2.100 44.198 42.059 0.064 0.000 1.279 72 L HN 0.668 nan 8.230 nan 0.000 0.412 73 Q N 1.170 121.031 119.800 0.102 0.000 2.396 73 Q HA 0.180 4.522 4.340 0.002 0.000 0.221 73 Q C 0.638 176.723 176.000 0.141 0.000 1.025 73 Q CA -0.641 55.222 55.803 0.100 0.000 0.946 73 Q CB 1.202 29.973 28.738 0.055 0.000 1.224 73 Q HN 0.452 nan 8.270 nan 0.000 0.539 74 L N 0.636 121.948 121.223 0.149 0.000 2.191 74 L HA -0.179 4.162 4.340 0.002 0.000 0.212 74 L C 2.122 179.035 176.870 0.071 0.000 1.103 74 L CA 1.685 56.627 54.840 0.171 0.000 0.769 74 L CB -0.411 41.740 42.059 0.154 0.000 0.908 74 L HN 0.692 nan 8.230 nan 0.000 0.438 75 S N -2.182 113.547 115.700 0.049 0.000 2.561 75 S HA 0.015 4.487 4.470 0.002 0.000 0.225 75 S C 0.706 175.309 174.600 0.005 0.000 0.977 75 S CA -0.022 58.192 58.200 0.024 0.000 0.926 75 S CB -0.424 62.790 63.200 0.023 0.000 0.769 75 S HN 0.421 nan 8.310 nan 0.000 0.533 76 E N 2.167 122.370 120.200 0.005 0.000 2.001 76 E HA 0.495 4.846 4.350 0.002 0.000 0.279 76 E C 0.847 177.413 176.600 -0.057 0.000 1.045 76 E CA -0.103 56.288 56.400 -0.014 0.000 0.833 76 E CB 0.636 30.340 29.700 0.007 0.000 1.077 76 E HN 0.495 nan 8.360 nan 0.000 0.397 77 G N 2.081 110.840 108.800 -0.067 0.000 2.645 77 G HA2 -0.330 3.631 3.960 0.002 0.000 0.246 77 G HA3 -0.330 3.631 3.960 0.002 0.000 0.246 77 G C 0.575 175.362 174.900 -0.189 0.000 1.322 77 G CA -0.288 44.747 45.100 -0.107 0.000 0.898 77 G HN 0.530 nan 8.290 nan 0.000 0.573 78 L N -0.067 120.978 121.223 -0.296 0.000 2.240 78 L HA 0.001 4.342 4.340 0.002 0.000 0.211 78 L C 3.095 179.789 176.870 -0.293 0.000 1.106 78 L CA 0.923 55.471 54.840 -0.487 0.000 0.793 78 L CB -0.640 40.737 42.059 -1.136 0.000 0.927 78 L HN 0.421 nan 8.230 nan 0.000 0.446 79 V N 0.409 120.183 119.914 -0.233 0.000 2.307 79 V HA -0.194 3.927 4.120 0.002 0.000 0.245 79 V C 2.679 178.498 176.094 -0.460 0.000 1.045 79 V CA 2.076 64.179 62.300 -0.328 0.000 1.024 79 V CB -1.223 30.225 31.823 -0.625 0.000 0.651 79 V HN 0.545 nan 8.190 nan 0.000 0.449 80 G N -0.092 108.505 108.800 -0.339 0.000 2.469 80 G HA2 -0.303 3.658 3.960 0.002 0.000 0.219 80 G HA3 -0.303 3.658 3.960 0.002 0.000 0.219 80 G C 1.607 176.419 174.900 -0.147 0.000 1.150 80 G CA 1.361 46.339 45.100 -0.204 0.000 0.763 80 G HN 0.439 nan 8.290 nan 0.000 0.561 81 L N 0.702 121.836 121.223 -0.149 0.000 2.046 81 L HA -0.020 4.321 4.340 0.002 0.000 0.208 81 L C 2.955 179.773 176.870 -0.088 0.000 1.077 81 L CA 1.411 56.187 54.840 -0.107 0.000 0.747 81 L CB -0.459 41.498 42.059 -0.170 0.000 0.896 81 L HN 0.090 nan 8.230 nan 0.000 0.432 82 V N 0.032 119.876 119.914 -0.116 0.000 2.332 82 V HA -0.246 3.876 4.120 0.002 0.000 0.248 82 V C 2.582 178.637 176.094 -0.065 0.000 1.055 82 V CA 1.887 64.144 62.300 -0.072 0.000 1.038 82 V CB -1.623 30.165 31.823 -0.059 0.000 0.651 82 V HN 0.643 nan 8.190 nan 0.000 0.450 83 G N -1.772 106.950 108.800 -0.129 0.000 2.402 83 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 83 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 83 G C 1.522 176.480 174.900 0.098 0.000 1.162 83 G CA 0.780 45.897 45.100 0.028 0.000 0.777 83 G HN 0.499 nan 8.290 nan 0.000 0.539 84 Q N 0.032 119.870 119.800 0.064 0.000 1.993 84 Q HA -0.127 4.215 4.340 0.002 0.000 0.202 84 Q C 2.625 178.650 176.000 0.042 0.000 0.984 84 Q CA 1.708 57.548 55.803 0.062 0.000 0.837 84 Q CB -0.093 28.670 28.738 0.041 0.000 0.902 84 Q HN 0.623 nan 8.270 nan 0.000 0.423 85 R N 0.032 120.547 120.500 0.026 0.000 2.317 85 R HA 0.054 4.396 4.340 0.002 0.000 0.208 85 R C -0.251 176.064 176.300 0.025 0.000 0.914 85 R CA 0.569 56.684 56.100 0.026 0.000 1.060 85 R CB 0.105 30.421 30.300 0.026 0.000 1.015 85 R HN 0.119 nan 8.270 nan 0.000 0.498 86 E N 0.424 120.640 120.200 0.027 0.000 2.440 86 E HA -0.245 4.107 4.350 0.002 0.000 0.246 86 E C -0.709 175.903 176.600 0.019 0.000 1.165 86 E CA 1.064 57.481 56.400 0.027 0.000 0.726 86 E CB -0.831 28.888 29.700 0.032 0.000 1.271 86 E HN 0.505 nan 8.360 nan 0.000 0.397 87 E N -0.316 119.893 120.200 0.015 0.000 2.393 87 E HA 0.478 4.829 4.350 0.002 0.000 0.273 87 E C -0.635 175.974 176.600 0.015 0.000 0.918 87 E CA -0.906 55.504 56.400 0.016 0.000 0.773 87 E CB 1.217 30.930 29.700 0.021 0.000 1.275 87 E HN 0.159 nan 8.360 nan 0.000 0.451 88 I N 1.781 122.360 120.570 0.015 0.000 2.683 88 I HA 0.062 4.233 4.170 0.002 0.000 0.286 88 I C -0.274 175.866 176.117 0.039 0.000 1.175 88 I CA 0.002 61.311 61.300 0.015 0.000 1.429 88 I CB 0.442 38.447 38.000 0.010 0.000 1.371 88 I HN 0.155 nan 8.210 nan 0.000 0.569 89 V N 6.568 126.522 119.914 0.068 0.000 2.357 89 V HA 0.289 4.411 4.120 0.002 0.000 0.284 89 V C -0.096 176.089 176.094 0.153 0.000 1.018 89 V CA -0.580 61.784 62.300 0.107 0.000 0.841 89 V CB 1.448 33.327 31.823 0.094 0.000 0.991 89 V HN 0.674 nan 8.190 nan 0.000 0.437 90 N N 5.884 124.664 118.700 0.133 0.000 2.524 90 N HA 0.516 5.257 4.740 0.002 0.000 0.261 90 N C -1.394 174.231 175.510 0.191 0.000 0.998 90 N CA -0.320 52.828 53.050 0.163 0.000 0.915 90 N CB 1.324 39.892 38.487 0.135 0.000 1.187 90 N HN 0.606 nan 8.380 nan 0.000 0.507 91 L N 3.080 124.448 121.223 0.242 0.000 2.388 91 L HA 0.345 4.686 4.340 0.002 0.000 0.267 91 L C 1.471 178.438 176.870 0.163 0.000 0.995 91 L CA -0.415 54.518 54.840 0.155 0.000 0.864 91 L CB 2.019 44.118 42.059 0.066 0.000 1.216 91 L HN 0.561 nan 8.230 nan 0.000 0.430 92 E N 2.337 122.586 120.200 0.083 0.000 2.118 92 E HA -0.197 4.154 4.350 0.002 0.000 0.195 92 E C 0.590 177.183 176.600 -0.011 0.000 0.992 92 E CA 1.128 57.514 56.400 -0.023 0.000 0.804 92 E CB 0.330 29.989 29.700 -0.069 0.000 0.741 92 E HN 0.545 nan 8.360 nan 0.000 0.458 93 N N -0.662 118.038 118.700 -0.000 0.000 2.696 93 N HA 0.188 4.929 4.740 0.002 0.000 0.246 93 N C -0.185 175.299 175.510 -0.043 0.000 1.057 93 N CA 0.303 53.349 53.050 -0.007 0.000 0.867 93 N CB 1.334 39.827 38.487 0.010 0.000 1.141 93 N HN 0.154 nan 8.380 nan 0.000 0.517 94 A N 1.901 124.616 122.820 -0.176 0.000 2.070 94 A HA -0.073 4.248 4.320 0.002 0.000 0.220 94 A C 1.904 179.387 177.584 -0.169 0.000 1.159 94 A CA 1.268 53.034 52.037 -0.452 0.000 0.656 94 A CB -0.195 17.952 19.000 -1.421 0.000 0.800 94 A HN 0.585 nan 8.150 nan 0.000 0.453 95 S N -0.219 115.537 115.700 0.094 0.000 2.469 95 S HA -0.111 4.361 4.470 0.002 0.000 0.238 95 S C 1.771 176.461 174.600 0.151 0.000 0.998 95 S CA 1.037 59.391 58.200 0.256 0.000 0.957 95 S CB -0.167 63.156 63.200 0.205 0.000 0.764 95 S HN 0.590 nan 8.310 nan 0.000 0.514 96 K N 0.436 120.889 120.400 0.089 0.000 2.211 96 K HA -0.092 4.229 4.320 0.002 0.000 0.204 96 K C 0.665 177.301 176.600 0.060 0.000 1.047 96 K CA 0.820 57.142 56.287 0.059 0.000 0.935 96 K CB -0.093 32.431 32.500 0.041 0.000 0.728 96 K HN 0.420 nan 8.250 nan 0.000 0.452 97 H N 1.004 120.093 119.070 0.032 0.000 2.489 97 H HA 0.013 4.570 4.556 0.002 0.000 0.322 97 H C 0.719 176.082 175.328 0.058 0.000 1.091 97 H CA 0.029 56.093 56.048 0.026 0.000 1.291 97 H CB 1.392 31.146 29.762 -0.013 0.000 1.436 97 H HN 0.210 nan 8.280 nan 0.000 0.480 98 E N 3.862 124.104 120.200 0.071 0.000 2.160 98 E HA -0.178 4.173 4.350 0.002 0.000 0.195 98 E C 1.254 177.972 176.600 0.196 0.000 0.991 98 E CA 0.805 57.271 56.400 0.109 0.000 0.810 98 E CB 0.178 29.888 29.700 0.017 0.000 0.742 98 E HN 0.382 nan 8.360 nan 0.000 0.466 99 R N -0.229 120.502 120.500 0.385 0.000 2.235 99 R HA 0.070 4.411 4.340 0.002 0.000 0.213 99 R C 0.593 176.952 176.300 0.098 0.000 1.059 99 R CA 0.250 56.443 56.100 0.154 0.000 0.997 99 R CB -0.405 29.887 30.300 -0.014 0.000 0.884 99 R HN 0.214 nan 8.270 nan 0.000 0.462 111 Y N 4.759 125.193 120.300 0.222 0.000 2.404 111 Y HA 0.413 4.964 4.550 0.002 0.000 0.344 111 Y C 1.451 177.501 175.900 0.250 0.000 0.970 111 Y CA -0.544 57.691 58.100 0.225 0.000 1.180 111 Y CB 0.690 39.294 38.460 0.239 0.000 1.138 111 Y HN 0.535 nan 8.280 nan 0.000 0.510 112 N N 0.929 119.789 118.700 0.266 0.000 2.309 112 N HA -0.067 4.675 4.740 0.002 0.000 0.182 112 N C -0.235 175.320 175.510 0.075 0.000 1.018 112 N CA 0.735 53.880 53.050 0.158 0.000 0.876 112 N CB 0.312 38.859 38.487 0.101 0.000 0.972 112 N HN 0.380 nan 8.380 nan 0.000 0.434 113 S N -0.184 115.609 115.700 0.155 0.000 2.513 113 S HA 0.540 5.011 4.470 0.002 0.000 0.299 113 S C -1.063 173.735 174.600 0.329 0.000 1.087 113 S CA -0.630 57.684 58.200 0.191 0.000 1.012 113 S CB 2.102 65.377 63.200 0.125 0.000 1.044 113 S HN 0.177 nan 8.310 nan 0.000 0.485 114 F N 2.983 123.029 119.950 0.159 0.000 2.574 114 F HA 0.706 5.233 4.527 0.001 0.000 0.313 114 F C -1.975 173.794 175.800 -0.053 0.000 1.130 114 F CA -0.918 57.083 58.000 0.002 0.000 0.936 114 F CB 1.165 40.067 39.000 -0.165 0.000 1.219 114 F HN 0.451 nan 8.300 nan 0.000 0.445 115 L N 5.784 126.546 121.223 -0.769 0.000 2.406 115 L HA 0.918 5.259 4.340 0.002 0.000 0.272 115 L C -0.981 175.360 176.870 -0.881 0.000 0.980 115 L CA -0.223 54.194 54.840 -0.703 0.000 0.831 115 L CB 1.802 43.251 42.059 -1.017 0.000 1.253 115 L HN 0.711 nan 8.230 nan 0.000 0.406 116 G N 4.079 112.581 108.800 -0.496 0.000 2.513 116 G HA2 0.663 4.624 3.960 0.002 0.000 0.317 116 G HA3 0.663 4.624 3.960 0.002 0.000 0.317 116 G C -1.837 172.988 174.900 -0.125 0.000 1.277 116 G CA -0.550 44.357 45.100 -0.321 0.000 0.955 116 G HN 0.512 nan 8.290 nan 0.000 0.484 117 V N 3.551 123.393 119.914 -0.119 0.000 2.577 117 V HA 0.501 4.623 4.120 0.002 0.000 0.303 117 V C -2.192 173.878 176.094 -0.041 0.000 1.042 117 V CA -1.678 60.580 62.300 -0.071 0.000 0.872 117 V CB 2.626 34.398 31.823 -0.084 0.000 0.998 117 V HN 0.704 nan 8.190 nan 0.000 0.423 118 P HA 0.264 nan 4.420 nan 0.000 0.276 118 P C -0.444 176.869 177.300 0.021 0.000 1.230 118 P CA 0.164 63.269 63.100 0.008 0.000 0.776 118 P CB 1.550 33.261 31.700 0.019 0.000 0.888 122 R N 5.050 125.340 120.500 -0.351 0.000 3.333 122 R HA -0.250 4.091 4.340 0.002 0.000 0.256 122 R C 0.163 176.410 176.300 -0.088 0.000 1.010 122 R CA 1.068 57.018 56.100 -0.249 0.000 0.680 122 R CB -1.221 28.901 30.300 -0.297 0.000 1.102 122 R HN 0.908 nan 8.270 nan 0.000 0.440 123 R N -1.774 118.694 120.500 -0.053 0.000 3.758 123 R HA -0.188 4.153 4.340 0.002 0.000 0.299 123 R C -0.565 175.741 176.300 0.009 0.000 1.182 123 R CA 1.345 57.436 56.100 -0.016 0.000 0.809 123 R CB -0.717 29.570 30.300 -0.022 0.000 1.249 123 R HN 0.190 nan 8.270 nan 0.000 0.497 124 K N 0.402 120.821 120.400 0.033 0.000 2.270 124 K HA 0.458 4.779 4.320 0.002 0.000 0.255 124 K C 0.504 177.149 176.600 0.074 0.000 0.936 124 K CA -0.864 55.452 56.287 0.048 0.000 0.809 124 K CB 1.976 34.507 32.500 0.051 0.000 1.131 124 K HN -0.114 nan 8.250 nan 0.000 0.427 128 V N 0.260 120.270 119.914 0.159 0.000 2.686 128 V HA 0.636 4.757 4.120 0.002 0.000 0.306 128 V C -0.619 175.530 176.094 0.092 0.000 1.065 128 V CA -0.608 61.720 62.300 0.046 0.000 0.894 128 V CB 1.692 33.440 31.823 -0.124 0.000 1.004 128 V HN 0.852 nan 8.190 nan 0.000 0.424 129 L N 5.169 126.397 121.223 0.008 0.000 2.295 129 L HA 0.834 5.175 4.340 0.002 0.000 0.285 129 L C -0.988 175.815 176.870 -0.111 0.000 1.035 129 L CA -0.203 54.618 54.840 -0.031 0.000 0.806 129 L CB 1.579 43.597 42.059 -0.068 0.000 1.214 129 L HN 0.505 nan 8.230 nan 0.000 0.426 130 V N 5.313 125.154 119.914 -0.122 0.000 2.656 130 V HA 0.533 4.655 4.120 0.002 0.000 0.307 130 V C -0.495 175.409 176.094 -0.317 0.000 1.051 130 V CA -0.633 61.483 62.300 -0.307 0.000 0.893 130 V CB 2.134 33.856 31.823 -0.168 0.000 0.999 130 V HN 0.597 nan 8.190 nan 0.000 0.426 131 V N 2.472 122.100 119.914 -0.475 0.000 2.628 131 V HA 0.783 4.904 4.120 0.002 0.000 0.306 131 V C -0.763 175.099 176.094 -0.387 0.000 1.045 131 V CA -0.469 61.607 62.300 -0.373 0.000 0.905 131 V CB 1.743 33.365 31.823 -0.334 0.000 0.997 131 V HN 0.928 nan 8.190 nan 0.000 0.436 132 Q N 2.435 122.103 119.800 -0.219 0.000 2.421 132 Q HA 0.578 4.920 4.340 0.002 0.000 0.280 132 Q C -1.397 174.610 176.000 0.012 0.000 1.085 132 Q CA -0.655 55.086 55.803 -0.103 0.000 0.807 132 Q CB 2.792 31.369 28.738 -0.268 0.000 1.405 132 Q HN 0.913 nan 8.270 nan 0.000 0.419 133 N N -0.325 118.505 118.700 0.217 0.000 2.235 133 N HA 0.241 4.982 4.740 0.002 0.000 0.293 133 N C -0.320 175.418 175.510 0.380 0.000 1.083 133 N CA -0.359 52.849 53.050 0.263 0.000 0.801 133 N CB 1.643 40.245 38.487 0.191 0.000 1.559 133 N HN 0.371 nan 8.380 nan 0.000 0.472 134 K N 0.834 121.457 120.400 0.372 0.000 1.975 134 K HA 0.005 4.326 4.320 0.002 0.000 0.210 134 K C 0.040 176.717 176.600 0.128 0.000 1.041 134 K CA 1.000 57.425 56.287 0.230 0.000 0.942 134 K CB -0.090 32.479 32.500 0.115 0.000 0.729 134 K HN 0.567 nan 8.250 nan 0.000 0.439 135 Q N 1.284 121.138 119.800 0.090 0.000 2.417 135 Q HA 0.114 4.455 4.340 0.002 0.000 0.241 135 Q C -2.443 173.574 176.000 0.028 0.000 1.008 135 Q CA -2.014 53.816 55.803 0.046 0.000 0.901 135 Q CB 0.314 29.068 28.738 0.027 0.000 1.259 135 Q HN -0.007 nan 8.270 nan 0.000 0.489 136 P HA -0.035 nan 4.420 nan 0.000 0.268 136 P C -1.178 176.056 177.300 -0.111 0.000 1.204 136 P CA 0.160 63.234 63.100 -0.043 0.000 0.768 136 P CB 0.679 32.356 31.700 -0.038 0.000 0.842 137 Q N 2.206 121.869 119.800 -0.230 0.000 2.331 137 Q HA 0.377 4.718 4.340 0.002 0.000 0.272 137 Q C -1.714 173.886 176.000 -0.667 0.000 1.062 137 Q CA -0.680 54.873 55.803 -0.417 0.000 0.806 137 Q CB 1.352 29.805 28.738 -0.476 0.000 1.312 137 Q HN 0.296 nan 8.270 nan 0.000 0.431 138 D N 2.562 122.672 120.400 -0.484 0.000 2.232 138 D HA 0.368 5.010 4.640 0.002 0.000 0.242 138 D C -1.294 174.758 176.300 -0.413 0.000 1.093 138 D CA -0.232 53.534 54.000 -0.390 0.000 0.845 138 D CB 0.472 41.170 40.800 -0.169 0.000 1.124 138 D HN 0.341 nan 8.370 nan 0.000 0.467 139 F N 2.797 122.743 119.950 -0.007 0.000 2.385 139 F HA 0.277 4.804 4.527 0.001 0.000 0.360 139 F C 1.048 176.844 175.800 -0.006 0.000 1.122 139 F CA -0.896 57.097 58.000 -0.012 0.000 1.090 139 F CB 1.127 40.120 39.000 -0.012 0.000 1.150 139 F HN 0.296 nan 8.300 nan 0.000 0.472 140 S N 1.755 117.539 115.700 0.141 0.000 2.634 140 S HA 0.196 4.668 4.470 0.002 0.000 0.261 140 S C 1.151 175.800 174.600 0.082 0.000 1.271 140 S CA -0.689 57.557 58.200 0.078 0.000 0.985 140 S CB 0.952 64.174 63.200 0.037 0.000 0.968 140 S HN 0.581 nan 8.310 nan 0.000 0.568 141 E N 0.942 121.176 120.200 0.056 0.000 2.085 141 E HA -0.138 4.213 4.350 0.002 0.000 0.194 141 E C 2.378 179.012 176.600 0.057 0.000 0.994 141 E CA 1.627 58.058 56.400 0.052 0.000 0.801 141 E CB -1.088 28.634 29.700 0.038 0.000 0.743 141 E HN 0.793 nan 8.360 nan 0.000 0.453 142 A N 1.456 124.304 122.820 0.047 0.000 1.933 142 A HA -0.091 4.231 4.320 0.002 0.000 0.218 142 A C 2.434 180.066 177.584 0.081 0.000 1.175 142 A CA 2.048 54.115 52.037 0.051 0.000 0.628 142 A CB -0.556 18.455 19.000 0.018 0.000 0.814 142 A HN 0.271 nan 8.150 nan 0.000 0.444 143 A N -0.012 122.850 122.820 0.070 0.000 1.883 143 A HA -0.204 4.117 4.320 0.002 0.000 0.217 143 A C 1.921 179.593 177.584 0.147 0.000 1.186 143 A CA 1.690 53.791 52.037 0.106 0.000 0.624 143 A CB -0.583 18.490 19.000 0.122 0.000 0.822 143 A HN 0.648 nan 8.150 nan 0.000 0.444 144 E N -0.128 120.130 120.200 0.096 0.000 2.058 144 E HA -0.145 4.206 4.350 0.002 0.000 0.194 144 E C 2.331 178.974 176.600 0.072 0.000 0.997 144 E CA 1.466 57.903 56.400 0.061 0.000 0.801 144 E CB -0.251 29.476 29.700 0.046 0.000 0.746 144 E HN 0.572 nan 8.360 nan 0.000 0.450 145 S N 0.667 116.420 115.700 0.088 0.000 2.382 145 S HA -0.155 4.316 4.470 0.002 0.000 0.228 145 S C 1.606 176.270 174.600 0.108 0.000 1.027 145 S CA 0.906 59.153 58.200 0.079 0.000 0.991 145 S CB -0.325 62.920 63.200 0.075 0.000 0.823 145 S HN 0.278 nan 8.310 nan 0.000 0.469 146 F N 2.436 122.380 119.950 -0.011 0.000 2.075 146 F HA -0.085 4.443 4.527 0.001 0.000 0.297 146 F C 1.822 177.607 175.800 -0.026 0.000 1.113 146 F CA 1.365 59.357 58.000 -0.014 0.000 1.218 146 F CB -0.420 38.574 39.000 -0.011 0.000 0.984 146 F HN 0.085 nan 8.300 nan 0.000 0.472 147 L N -0.559 120.677 121.223 0.021 0.000 2.046 147 L HA -0.207 4.134 4.340 0.002 0.000 0.208 147 L C 2.409 179.207 176.870 -0.121 0.000 1.077 147 L CA 1.018 55.787 54.840 -0.118 0.000 0.747 147 L CB -0.940 41.094 42.059 -0.042 0.000 0.896 147 L HN 0.050 nan 8.230 nan 0.000 0.432 148 V N -0.278 119.600 119.914 -0.060 0.000 2.324 148 V HA -0.320 3.801 4.120 0.002 0.000 0.250 148 V C 2.573 178.625 176.094 -0.070 0.000 1.060 148 V CA 2.443 64.713 62.300 -0.049 0.000 1.042 148 V CB -0.820 30.992 31.823 -0.019 0.000 0.650 148 V HN 0.495 nan 8.190 nan 0.000 0.450 149 T N 0.244 114.742 114.554 -0.094 0.000 2.737 149 T HA -0.103 4.248 4.350 0.002 0.000 0.265 149 T C 1.869 176.483 174.700 -0.144 0.000 1.038 149 T CA 1.503 63.541 62.100 -0.103 0.000 1.144 149 T CB -0.281 68.527 68.868 -0.100 0.000 0.866 149 T HN 0.312 nan 8.240 nan 0.000 0.434 150 L N 0.381 121.459 121.223 -0.242 0.000 2.093 150 L HA -0.093 4.248 4.340 0.002 0.000 0.208 150 L C 2.845 179.634 176.870 -0.135 0.000 1.085 150 L CA 0.770 55.472 54.840 -0.231 0.000 0.755 150 L CB -0.661 41.183 42.059 -0.358 0.000 0.904 150 L HN 0.382 nan 8.230 nan 0.000 0.435 151 C N -0.255 118.979 119.300 -0.110 0.000 2.425 151 C HA -0.126 4.335 4.460 0.002 0.000 0.277 151 C C 3.131 178.109 174.990 -0.020 0.000 1.280 151 C CA 0.729 59.713 59.018 -0.056 0.000 1.744 151 C CB -0.984 26.730 27.740 -0.043 0.000 1.989 151 C HN 0.614 nan 8.230 nan 0.000 0.491 152 A N -0.577 122.230 122.820 -0.022 0.000 1.930 152 A HA -0.221 4.100 4.320 0.002 0.000 0.217 152 A C 2.256 179.855 177.584 0.025 0.000 1.175 152 A CA 1.533 53.577 52.037 0.013 0.000 0.627 152 A CB -0.640 18.358 19.000 -0.002 0.000 0.815 152 A HN 0.665 nan 8.150 nan 0.000 0.443 153 Q N -0.688 119.104 119.800 -0.014 0.000 2.046 153 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 153 Q C 2.059 178.053 176.000 -0.011 0.000 0.975 153 Q CA 1.703 57.498 55.803 -0.014 0.000 0.836 153 Q CB -0.294 28.416 28.738 -0.047 0.000 0.896 153 Q HN 0.557 nan 8.270 nan 0.000 0.428 154 L N 1.137 122.345 121.223 -0.025 0.000 2.079 154 L HA -0.174 4.167 4.340 0.002 0.000 0.210 154 L C 2.469 179.336 176.870 -0.005 0.000 1.081 154 L CA 2.380 57.205 54.840 -0.026 0.000 0.752 154 L CB -0.830 41.207 42.059 -0.036 0.000 0.896 154 L HN 0.283 nan 8.230 nan 0.000 0.433 155 S N -1.156 114.567 115.700 0.037 0.000 2.383 155 S HA -0.120 4.351 4.470 0.002 0.000 0.229 155 S C 2.113 176.701 174.600 -0.020 0.000 1.030 155 S CA 0.979 59.226 58.200 0.079 0.000 1.002 155 S CB -1.538 61.780 63.200 0.197 0.000 0.829 155 S HN 0.493 nan 8.310 nan 0.000 0.467 156 G N 1.102 109.914 108.800 0.021 0.000 2.408 156 G HA2 -0.053 3.909 3.960 0.002 0.000 0.217 156 G HA3 -0.053 3.909 3.960 0.002 0.000 0.217 156 G C 1.435 176.268 174.900 -0.112 0.000 1.150 156 G CA 0.816 45.855 45.100 -0.101 0.000 0.776 156 G HN 0.486 nan 8.290 nan 0.000 0.542 157 V N 1.134 121.014 119.914 -0.057 0.000 2.332 157 V HA -0.185 3.936 4.120 0.002 0.000 0.248 157 V C 2.747 178.820 176.094 -0.036 0.000 1.055 157 V CA 1.670 63.948 62.300 -0.036 0.000 1.038 157 V CB -0.368 31.430 31.823 -0.042 0.000 0.651 157 V HN 0.393 nan 8.190 nan 0.000 0.450 158 I N 0.196 120.725 120.570 -0.067 0.000 2.286 158 I HA -0.140 4.031 4.170 0.002 0.000 0.245 158 I C 2.668 178.761 176.117 -0.040 0.000 1.104 158 I CA 1.228 62.487 61.300 -0.068 0.000 1.397 158 I CB -0.611 37.376 38.000 -0.020 0.000 1.072 158 I HN 0.247 nan 8.210 nan 0.000 0.417 159 A N 0.296 123.019 122.820 -0.161 0.000 1.883 159 A HA -0.318 4.003 4.320 0.002 0.000 0.217 159 A C 2.373 179.895 177.584 -0.103 0.000 1.186 159 A CA 2.049 53.934 52.037 -0.254 0.000 0.624 159 A CB -1.203 17.205 19.000 -0.987 0.000 0.822 159 A HN 0.558 nan 8.150 nan 0.000 0.444 160 H N -0.074 118.888 119.070 -0.180 0.000 2.353 160 H HA -0.082 4.475 4.556 0.002 0.000 0.300 160 H C 2.251 177.534 175.328 -0.075 0.000 1.090 160 H CA 1.648 57.635 56.048 -0.102 0.000 1.327 160 H CB -0.163 29.546 29.762 -0.089 0.000 1.383 160 H HN 0.418 nan 8.280 nan 0.000 0.508 161 A N 1.222 123.954 122.820 -0.146 0.000 1.902 161 A HA -0.200 4.121 4.320 0.002 0.000 0.217 161 A C 2.198 179.629 177.584 -0.255 0.000 1.181 161 A CA 1.494 53.396 52.037 -0.224 0.000 0.623 161 A CB -0.824 18.050 19.000 -0.210 0.000 0.818 161 A HN 0.564 nan 8.150 nan 0.000 0.443 162 H N -0.514 118.473 119.070 -0.139 0.000 2.353 162 H HA -0.044 4.513 4.556 0.002 0.000 0.300 162 H C 2.573 177.824 175.328 -0.128 0.000 1.090 162 H CA 1.483 57.464 56.048 -0.113 0.000 1.327 162 H CB -0.429 29.277 29.762 -0.093 0.000 1.383 162 H HN 0.533 nan 8.280 nan 0.000 0.508 163 A N 0.894 123.688 122.820 -0.043 0.000 1.933 163 A HA -0.110 4.212 4.320 0.002 0.000 0.218 163 A C 2.473 179.974 177.584 -0.137 0.000 1.175 163 A CA 1.946 53.933 52.037 -0.084 0.000 0.628 163 A CB -0.644 18.303 19.000 -0.088 0.000 0.814 163 A HN 0.320 nan 8.150 nan 0.000 0.444 164 V N -4.129 115.635 119.914 -0.250 0.000 3.647 164 V HA 0.538 4.659 4.120 0.002 0.000 0.279 164 V C 1.258 177.274 176.094 -0.129 0.000 1.314 164 V CA 0.609 62.783 62.300 -0.209 0.000 1.125 164 V CB -0.782 30.857 31.823 -0.307 0.000 0.907 164 V HN 1.503 nan 8.190 nan 0.000 0.434 165 G N 1.543 110.277 108.800 -0.110 0.000 2.147 165 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 165 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 165 G C 0.465 175.320 174.900 -0.074 0.000 1.005 165 G CA 0.502 45.560 45.100 -0.070 0.000 0.713 165 G HN 0.501 nan 8.290 nan 0.000 0.515 166 N N -0.076 118.561 118.700 -0.104 0.000 2.270 166 N HA 0.078 4.820 4.740 0.002 0.000 0.181 166 N C 1.489 176.949 175.510 -0.084 0.000 1.016 166 N CA 1.703 54.707 53.050 -0.077 0.000 0.870 166 N CB 0.028 38.471 38.487 -0.074 0.000 0.979 166 N HN 0.941 nan 8.380 nan 0.000 0.431 167 I N 0.000 120.473 120.570 -0.161 0.000 2.984 167 I HA 0.000 4.171 4.170 0.002 0.000 0.288 167 I CA 0.000 61.187 61.300 -0.188 0.000 1.566 167 I CB 0.000 37.789 38.000 -0.351 0.000 1.214 167 I HN 0.000 nan 8.210 nan 0.000 0.494