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 1lh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 2 A N -0.883 121.921 122.820 -0.026 0.000 3.250 2 A HA -0.095 4.227 4.320 0.003 0.000 0.237 2 A C 0.994 178.551 177.584 -0.045 0.000 0.676 2 A CA 1.488 53.505 52.037 -0.033 0.000 1.294 2 A CB -1.697 17.285 19.000 -0.030 0.000 1.250 2 A HN 1.857 nan 8.150 nan 0.000 0.686 3 L N -1.314 119.881 121.223 -0.046 0.000 2.396 3 L HA -0.069 4.272 4.340 0.003 0.000 0.718 3 L C 0.392 177.233 176.870 -0.047 0.000 1.257 3 L CA 0.367 55.172 54.840 -0.057 0.000 1.392 3 L CB -2.396 39.613 42.059 -0.083 0.000 2.166 3 L HN 1.386 nan 8.230 nan 0.000 0.949 4 T N -3.821 110.710 114.554 -0.038 0.000 2.788 4 T HA 0.268 4.619 4.350 0.003 0.000 0.287 4 T C 1.109 175.790 174.700 -0.031 0.000 1.007 4 T CA 0.220 62.301 62.100 -0.031 0.000 1.005 4 T CB 1.724 70.578 68.868 -0.024 0.000 1.012 4 T HN 0.538 nan 8.240 nan 0.000 0.530 5 E N 0.128 120.313 120.200 -0.024 0.000 2.160 5 E HA -0.183 4.169 4.350 0.003 0.000 0.195 5 E C 2.156 178.748 176.600 -0.015 0.000 0.991 5 E CA 1.441 57.829 56.400 -0.020 0.000 0.810 5 E CB -0.256 29.435 29.700 -0.014 0.000 0.742 5 E HN 0.789 nan 8.360 nan 0.000 0.466 6 S N -0.140 115.552 115.700 -0.014 0.000 2.371 6 S HA -0.201 4.270 4.470 0.003 0.000 0.224 6 S C 2.011 176.604 174.600 -0.012 0.000 1.029 6 S CA 1.057 59.252 58.200 -0.009 0.000 0.978 6 S CB -0.275 62.920 63.200 -0.009 0.000 0.833 6 S HN 0.317 nan 8.310 nan 0.000 0.466 7 Q N 0.938 120.724 119.800 -0.023 0.000 2.152 7 Q HA -0.048 4.293 4.340 0.003 0.000 0.206 7 Q C 2.520 178.497 176.000 -0.038 0.000 0.985 7 Q CA 1.695 57.479 55.803 -0.032 0.000 0.863 7 Q CB -0.522 28.190 28.738 -0.044 0.000 0.904 7 Q HN 0.823 nan 8.270 nan 0.000 0.422 8 A N 0.389 123.184 122.820 -0.041 0.000 1.970 8 A HA 0.043 4.365 4.320 0.003 0.000 0.216 8 A C 2.203 179.787 177.584 0.000 0.000 1.170 8 A CA 1.115 53.123 52.037 -0.049 0.000 0.645 8 A CB -0.490 18.470 19.000 -0.066 0.000 0.816 8 A HN 0.388 nan 8.150 nan 0.000 0.447 9 A N -0.006 122.822 122.820 0.014 0.000 1.972 9 A HA -0.042 4.280 4.320 0.003 0.000 0.219 9 A C 2.107 179.730 177.584 0.066 0.000 1.169 9 A CA 1.436 53.498 52.037 0.042 0.000 0.635 9 A CB -0.514 18.504 19.000 0.030 0.000 0.810 9 A HN 0.478 nan 8.150 nan 0.000 0.446 10 L N -0.801 120.450 121.223 0.047 0.000 2.072 10 L HA -0.117 4.225 4.340 0.003 0.000 0.205 10 L C 2.487 179.437 176.870 0.134 0.000 1.079 10 L CA 0.871 55.755 54.840 0.075 0.000 0.752 10 L CB -0.551 41.532 42.059 0.039 0.000 0.906 10 L HN 0.232 nan 8.230 nan 0.000 0.436 11 V N 0.197 120.146 119.914 0.058 0.000 2.407 11 V HA -0.300 3.822 4.120 0.003 0.000 0.248 11 V C 2.561 178.813 176.094 0.264 0.000 1.055 11 V CA 1.826 64.128 62.300 0.003 0.000 1.049 11 V CB -0.505 31.130 31.823 -0.313 0.000 0.662 11 V HN 0.428 nan 8.190 nan 0.000 0.455 12 K N -0.077 120.488 120.400 0.275 0.000 2.026 12 K HA -0.192 4.130 4.320 0.003 0.000 0.208 12 K C 2.532 179.321 176.600 0.315 0.000 1.048 12 K CA 1.702 58.228 56.287 0.398 0.000 0.929 12 K CB -0.358 32.338 32.500 0.327 0.000 0.713 12 K HN 0.372 nan 8.250 nan 0.000 0.439 13 S N 0.308 116.148 115.700 0.233 0.000 2.359 13 S HA -0.168 4.304 4.470 0.003 0.000 0.224 13 S C 1.969 176.709 174.600 0.234 0.000 1.035 13 S CA 2.137 60.454 58.200 0.194 0.000 1.018 13 S CB -0.441 62.846 63.200 0.146 0.000 0.876 13 S HN 0.590 nan 8.310 nan 0.000 0.448 14 S N -1.059 114.841 115.700 0.335 0.000 2.453 14 S HA -0.084 4.387 4.470 0.003 0.000 0.231 14 S C 1.554 176.441 174.600 0.479 0.000 1.005 14 S CA 0.829 59.269 58.200 0.400 0.000 0.949 14 S CB -0.778 62.748 63.200 0.544 0.000 0.774 14 S HN 0.777 nan 8.310 nan 0.000 0.510 15 W N 2.439 123.982 121.300 0.404 0.000 2.418 15 W HA 0.169 4.830 4.660 0.002 0.000 0.292 15 W C 2.011 178.587 176.519 0.096 0.000 1.213 15 W CA 1.081 58.590 57.345 0.273 0.000 1.283 15 W CB -0.248 29.216 29.460 0.007 0.000 1.119 15 W HN 0.377 nan 8.180 nan 0.000 0.542 16 E N -0.201 119.996 120.200 -0.005 0.000 2.106 16 E HA -0.217 4.135 4.350 0.003 0.000 0.192 16 E C 1.952 178.415 176.600 -0.228 0.000 0.984 16 E CA 1.457 57.702 56.400 -0.259 0.000 0.806 16 E CB -0.270 29.420 29.700 -0.015 0.000 0.750 16 E HN 0.373 nan 8.360 nan 0.000 0.458 17 E N 0.195 120.367 120.200 -0.046 0.000 2.085 17 E HA -0.217 4.135 4.350 0.003 0.000 0.194 17 E C 1.868 178.423 176.600 -0.075 0.000 0.994 17 E CA 0.922 57.302 56.400 -0.034 0.000 0.801 17 E CB -0.197 29.527 29.700 0.039 0.000 0.743 17 E HN 0.209 nan 8.360 nan 0.000 0.453 18 F N 2.043 121.833 119.950 -0.267 0.000 2.161 18 F HA -0.205 4.324 4.527 0.002 0.000 0.300 18 F C 1.886 177.541 175.800 -0.242 0.000 1.089 18 F CA 1.593 59.403 58.000 -0.316 0.000 1.282 18 F CB -0.116 38.649 39.000 -0.393 0.000 1.010 18 F HN -0.085 nan 8.300 nan 0.000 0.485 19 N N 0.098 118.507 118.700 -0.486 0.000 2.463 19 N HA 0.053 4.795 4.740 0.003 0.000 0.181 19 N C 1.615 176.876 175.510 -0.415 0.000 1.078 19 N CA 0.769 53.495 53.050 -0.541 0.000 0.902 19 N CB -0.194 37.838 38.487 -0.758 0.000 0.970 19 N HN 0.322 nan 8.380 nan 0.000 0.451 20 A N -0.340 122.281 122.820 -0.332 0.000 2.125 20 A HA -0.031 4.291 4.320 0.003 0.000 0.219 20 A C 1.050 178.461 177.584 -0.289 0.000 1.156 20 A CA 0.979 52.868 52.037 -0.246 0.000 0.671 20 A CB -0.322 18.585 19.000 -0.155 0.000 0.794 20 A HN 0.460 nan 8.150 nan 0.000 0.459 21 N N -0.409 118.043 118.700 -0.413 0.000 2.636 21 N HA 0.233 4.975 4.740 0.003 0.000 0.287 21 N C 0.619 175.727 175.510 -0.671 0.000 1.817 21 N CA -0.317 52.401 53.050 -0.552 0.000 0.842 21 N CB 0.256 38.288 38.487 -0.759 0.000 1.353 21 N HN 0.063 nan 8.380 nan 0.000 0.500 22 I N 0.971 121.224 120.570 -0.529 0.000 2.145 22 I HA -0.171 4.000 4.170 0.003 0.000 0.244 22 I C -0.764 175.186 176.117 -0.279 0.000 1.075 22 I CA 1.694 62.726 61.300 -0.447 0.000 1.332 22 I CB -1.838 36.013 38.000 -0.248 0.000 1.033 22 I HN 0.355 nan 8.210 nan 0.000 0.410 23 P HA -0.129 nan 4.420 nan 0.000 0.221 23 P C 1.719 178.950 177.300 -0.116 0.000 1.150 23 P CA 1.420 64.448 63.100 -0.120 0.000 0.800 23 P CB -0.056 31.571 31.700 -0.122 0.000 0.787 24 K N -1.002 119.243 120.400 -0.259 0.000 2.044 24 K HA -0.118 4.204 4.320 0.003 0.000 0.204 24 K C 2.109 178.644 176.600 -0.109 0.000 1.049 24 K CA 0.988 57.143 56.287 -0.219 0.000 0.945 24 K CB -0.266 31.982 32.500 -0.420 0.000 0.724 24 K HN 0.073 nan 8.250 nan 0.000 0.440 25 H N 0.032 118.966 119.070 -0.226 0.000 2.428 25 H HA -0.056 4.502 4.556 0.003 0.000 0.296 25 H C 2.234 177.556 175.328 -0.011 0.000 1.062 25 H CA 1.831 57.738 56.048 -0.235 0.000 1.350 25 H CB -0.446 28.864 29.762 -0.752 0.000 1.403 25 H HN 0.462 nan 8.280 nan 0.000 0.533 26 T N -1.740 112.866 114.554 0.086 0.000 2.904 26 T HA -0.167 4.185 4.350 0.003 0.000 0.267 26 T C 1.976 176.928 174.700 0.420 0.000 1.059 26 T CA 1.508 63.777 62.100 0.283 0.000 1.137 26 T CB -0.398 68.614 68.868 0.241 0.000 0.879 26 T HN 0.484 nan 8.240 nan 0.000 0.467 27 H N 0.969 120.162 119.070 0.207 0.000 2.403 27 H HA 0.225 4.783 4.556 0.003 0.000 0.298 27 H C 2.497 177.946 175.328 0.202 0.000 1.059 27 H CA 1.291 57.464 56.048 0.209 0.000 1.363 27 H CB -0.144 29.672 29.762 0.090 0.000 1.410 27 H HN 0.237 nan 8.280 nan 0.000 0.528 28 R N -0.094 120.516 120.500 0.184 0.000 2.075 28 R HA -0.086 4.256 4.340 0.003 0.000 0.232 28 R C 2.031 178.372 176.300 0.068 0.000 1.126 28 R CA 1.535 57.693 56.100 0.096 0.000 0.963 28 R CB -1.283 29.126 30.300 0.182 0.000 0.858 28 R HN 0.419 nan 8.270 nan 0.000 0.435 29 F N 0.116 120.095 119.950 0.047 0.000 2.069 29 F HA -0.167 4.362 4.527 0.003 0.000 0.298 29 F C 1.583 177.297 175.800 -0.142 0.000 1.113 29 F CA 1.713 59.728 58.000 0.024 0.000 1.214 29 F CB -0.713 38.363 39.000 0.126 0.000 0.978 29 F HN 0.039 nan 8.300 nan 0.000 0.474 30 F N 0.194 119.931 119.950 -0.355 0.000 2.171 30 F HA -0.239 4.289 4.527 0.003 0.000 0.300 30 F C 2.315 177.891 175.800 -0.373 0.000 1.090 30 F CA 0.755 58.498 58.000 -0.428 0.000 1.293 30 F CB -0.604 38.247 39.000 -0.249 0.000 1.013 30 F HN -0.008 nan 8.300 nan 0.000 0.486 31 I N -0.117 120.315 120.570 -0.230 0.000 2.286 31 I HA -0.257 3.914 4.170 0.003 0.000 0.248 31 I C 2.333 178.352 176.117 -0.162 0.000 1.115 31 I CA 1.490 62.672 61.300 -0.198 0.000 1.392 31 I CB -1.309 36.570 38.000 -0.202 0.000 1.065 31 I HN 0.197 nan 8.210 nan 0.000 0.418 32 L N -0.417 120.683 121.223 -0.204 0.000 2.217 32 L HA -0.120 4.221 4.340 0.003 0.000 0.211 32 L C 2.529 179.272 176.870 -0.212 0.000 1.107 32 L CA 0.455 55.195 54.840 -0.166 0.000 0.783 32 L CB -0.266 41.714 42.059 -0.131 0.000 0.919 32 L HN 0.023 nan 8.230 nan 0.000 0.442 33 V N -0.414 119.291 119.914 -0.349 0.000 2.307 33 V HA -0.261 3.861 4.120 0.003 0.000 0.245 33 V C 2.258 178.290 176.094 -0.103 0.000 1.045 33 V CA 1.225 63.356 62.300 -0.282 0.000 1.024 33 V CB -0.335 31.255 31.823 -0.388 0.000 0.651 33 V HN 0.269 nan 8.190 nan 0.000 0.449 34 L N -0.170 121.011 121.223 -0.070 0.000 2.291 34 L HA -0.050 4.292 4.340 0.003 0.000 0.214 34 L C 2.363 179.221 176.870 -0.022 0.000 1.120 34 L CA 1.398 56.232 54.840 -0.011 0.000 0.799 34 L CB -1.305 40.753 42.059 -0.002 0.000 0.925 34 L HN 0.441 nan 8.230 nan 0.000 0.446 35 E N -0.535 119.637 120.200 -0.047 0.000 2.106 35 E HA -0.155 4.196 4.350 0.003 0.000 0.192 35 E C 2.293 178.876 176.600 -0.029 0.000 0.984 35 E CA 0.921 57.299 56.400 -0.037 0.000 0.806 35 E CB 0.064 29.736 29.700 -0.047 0.000 0.750 35 E HN 0.451 nan 8.360 nan 0.000 0.458 36 I N 0.175 120.723 120.570 -0.036 0.000 2.339 36 I HA -0.065 4.106 4.170 0.003 0.000 0.245 36 I C 0.900 177.015 176.117 -0.005 0.000 1.096 36 I CA 0.441 61.725 61.300 -0.026 0.000 1.408 36 I CB 0.363 38.339 38.000 -0.040 0.000 1.092 36 I HN -0.087 nan 8.210 nan 0.000 0.423 37 A N 0.529 123.355 122.820 0.009 0.000 2.984 37 A HA 0.419 4.740 4.320 0.003 0.000 0.320 37 A C -1.965 175.651 177.584 0.054 0.000 1.142 37 A CA -0.984 51.077 52.037 0.039 0.000 0.772 37 A CB -0.057 18.987 19.000 0.072 0.000 1.195 37 A HN -0.057 nan 8.150 nan 0.000 0.459 38 P HA -0.259 nan 4.420 nan 0.000 0.216 38 P C 1.698 179.029 177.300 0.051 0.000 1.154 38 P CA 2.272 65.394 63.100 0.037 0.000 0.865 38 P CB 0.194 31.907 31.700 0.022 0.000 0.789 39 A N 0.235 123.087 122.820 0.053 0.000 2.076 39 A HA -0.099 4.223 4.320 0.003 0.000 0.220 39 A C 2.322 179.954 177.584 0.079 0.000 1.160 39 A CA 1.839 53.910 52.037 0.057 0.000 0.653 39 A CB -1.477 17.557 19.000 0.057 0.000 0.801 39 A HN 0.238 nan 8.150 nan 0.000 0.455 40 A N -0.190 122.702 122.820 0.120 0.000 2.186 40 A HA -0.138 4.184 4.320 0.003 0.000 0.219 40 A C 1.960 179.636 177.584 0.154 0.000 1.159 40 A CA 1.787 53.910 52.037 0.143 0.000 0.680 40 A CB -0.485 18.649 19.000 0.223 0.000 0.787 40 A HN 0.635 nan 8.150 nan 0.000 0.467 41 K N 0.215 120.687 120.400 0.120 0.000 2.097 41 K HA -0.193 4.129 4.320 0.003 0.000 0.206 41 K C 1.073 177.699 176.600 0.042 0.000 1.049 41 K CA 1.705 58.055 56.287 0.105 0.000 0.933 41 K CB -0.240 32.285 32.500 0.042 0.000 0.717 41 K HN 0.482 nan 8.250 nan 0.000 0.442 42 D N 0.761 121.164 120.400 0.004 0.000 2.309 42 D HA -0.147 4.494 4.640 0.003 0.000 0.212 42 D C 1.757 177.998 176.300 -0.098 0.000 0.968 42 D CA 0.899 54.874 54.000 -0.041 0.000 0.882 42 D CB 0.104 40.888 40.800 -0.026 0.000 0.918 42 D HN 0.342 nan 8.370 nan 0.000 0.503 43 L N -0.600 120.527 121.223 -0.159 0.000 2.240 43 L HA -0.011 4.331 4.340 0.003 0.000 0.211 43 L C 0.472 177.081 176.870 -0.435 0.000 1.106 43 L CA 0.494 55.114 54.840 -0.366 0.000 0.793 43 L CB -0.085 41.544 42.059 -0.717 0.000 0.927 43 L HN -0.127 nan 8.230 nan 0.000 0.446 44 F N -0.511 119.240 119.950 -0.332 0.000 2.375 44 F HA 0.152 4.681 4.527 0.002 0.000 0.361 44 F C 1.561 176.921 175.800 -0.734 0.000 1.117 44 F CA -0.615 56.980 58.000 -0.675 0.000 1.037 44 F CB 1.346 39.787 39.000 -0.932 0.000 1.192 44 F HN -0.115 nan 8.300 nan 0.000 0.452 45 S N 2.485 117.937 115.700 -0.415 0.000 2.387 45 S HA -0.302 4.170 4.470 0.003 0.000 0.230 45 S C 1.556 176.068 174.600 -0.146 0.000 1.035 45 S CA 1.563 59.657 58.200 -0.177 0.000 1.014 45 S CB -0.919 62.261 63.200 -0.033 0.000 0.836 45 S HN 0.672 nan 8.310 nan 0.000 0.466 46 F N 0.328 120.246 119.950 -0.053 0.000 2.797 46 F HA 0.511 5.040 4.527 0.002 0.000 0.302 46 F C 1.483 177.227 175.800 -0.094 0.000 1.130 46 F CA -0.426 57.522 58.000 -0.086 0.000 1.387 46 F CB -0.437 38.468 39.000 -0.158 0.000 1.107 46 F HN 0.079 nan 8.300 nan 0.000 0.577 47 L N 0.185 121.214 121.223 -0.324 0.000 2.408 47 L HA 0.181 4.523 4.340 0.003 0.000 0.215 47 L C 0.775 177.591 176.870 -0.091 0.000 1.081 47 L CA 0.067 54.803 54.840 -0.172 0.000 0.840 47 L CB -0.230 41.699 42.059 -0.217 0.000 1.002 47 L HN -0.092 nan 8.230 nan 0.000 0.468 48 K N 0.966 121.304 120.400 -0.103 0.000 2.416 48 K HA 0.267 4.589 4.320 0.003 0.000 0.283 48 K C 1.010 177.591 176.600 -0.032 0.000 1.037 48 K CA 0.690 56.942 56.287 -0.058 0.000 0.995 48 K CB 0.534 32.998 32.500 -0.061 0.000 0.938 48 K HN 0.240 nan 8.250 nan 0.000 0.475 49 G N 1.826 110.614 108.800 -0.021 0.000 2.241 49 G HA2 -0.325 3.637 3.960 0.003 0.000 0.244 49 G HA3 -0.325 3.637 3.960 0.003 0.000 0.244 49 G C 0.447 175.344 174.900 -0.006 0.000 0.998 49 G CA 0.467 45.561 45.100 -0.010 0.000 0.621 49 G HN 0.749 nan 8.290 nan 0.000 0.519 50 T N -1.767 112.782 114.554 -0.008 0.000 2.788 50 T HA 0.663 5.015 4.350 0.003 0.000 0.287 50 T C 1.251 175.951 174.700 0.000 0.000 1.007 50 T CA 0.980 63.080 62.100 -0.001 0.000 1.005 50 T CB 1.841 70.711 68.868 0.004 0.000 1.012 50 T HN 0.794 nan 8.240 nan 0.000 0.530 51 S N -0.207 115.496 115.700 0.005 0.000 2.545 51 S HA 0.228 4.699 4.470 0.003 0.000 0.232 51 S C 0.387 174.994 174.600 0.013 0.000 1.070 51 S CA -0.239 57.965 58.200 0.007 0.000 0.923 51 S CB -0.177 63.028 63.200 0.007 0.000 0.806 51 S HN 0.793 nan 8.310 nan 0.000 0.506 52 E N 0.662 120.874 120.200 0.021 0.000 2.264 52 E HA 0.443 4.795 4.350 0.003 0.000 0.260 52 E C -1.172 175.456 176.600 0.047 0.000 0.961 52 E CA -0.893 55.530 56.400 0.038 0.000 0.834 52 E CB 1.897 31.629 29.700 0.053 0.000 1.230 52 E HN 0.028 nan 8.360 nan 0.000 0.412 53 V N 3.689 123.647 119.914 0.075 0.000 2.446 53 V HA 0.082 4.204 4.120 0.003 0.000 0.276 53 V C -1.977 174.231 176.094 0.190 0.000 1.030 53 V CA -1.274 61.083 62.300 0.095 0.000 1.033 53 V CB -0.278 31.547 31.823 0.003 0.000 0.993 53 V HN 0.538 nan 8.190 nan 0.000 0.477 54 P HA 0.059 nan 4.420 nan 0.000 0.264 54 P C 0.176 177.532 177.300 0.093 0.000 1.183 54 P CA 0.165 63.307 63.100 0.069 0.000 0.763 54 P CB 0.589 32.311 31.700 0.037 0.000 0.807 55 Q N 1.472 121.257 119.800 -0.025 0.000 2.391 55 Q HA 0.063 4.404 4.340 0.003 0.000 0.211 55 Q C 0.037 175.981 176.000 -0.094 0.000 0.908 55 Q CA 0.782 56.485 55.803 -0.165 0.000 0.920 55 Q CB 0.029 28.538 28.738 -0.382 0.000 1.056 55 Q HN 0.533 nan 8.270 nan 0.000 0.523 56 N N 1.224 119.885 118.700 -0.065 0.000 2.610 56 N HA 0.089 4.831 4.740 0.003 0.000 0.307 56 N C -1.321 174.161 175.510 -0.048 0.000 1.813 56 N CA -0.134 52.881 53.050 -0.059 0.000 0.901 56 N CB 0.593 39.044 38.487 -0.061 0.000 1.354 56 N HN 0.047 nan 8.380 nan 0.000 0.491 57 N N 1.216 119.885 118.700 -0.051 0.000 2.425 57 N HA 0.247 4.989 4.740 0.003 0.000 0.268 57 N C -1.999 173.453 175.510 -0.096 0.000 0.991 57 N CA -1.867 51.142 53.050 -0.069 0.000 0.931 57 N CB 1.866 40.307 38.487 -0.076 0.000 1.130 57 N HN 0.003 nan 8.380 nan 0.000 0.493 58 P HA 0.025 nan 4.420 nan 0.000 0.225 58 P C 0.726 177.989 177.300 -0.062 0.000 1.156 58 P CA 0.876 63.946 63.100 -0.050 0.000 0.787 58 P CB 0.692 32.378 31.700 -0.023 0.000 0.802 59 E N -0.257 119.868 120.200 -0.125 0.000 2.047 59 E HA -0.116 4.236 4.350 0.003 0.000 0.191 59 E C 1.964 178.313 176.600 -0.417 0.000 0.987 59 E CA 0.589 56.892 56.400 -0.162 0.000 0.799 59 E CB -0.564 28.992 29.700 -0.240 0.000 0.752 59 E HN 0.142 nan 8.360 nan 0.000 0.449 60 L N 1.091 121.915 121.223 -0.666 0.000 2.042 60 L HA -0.269 4.073 4.340 0.003 0.000 0.210 60 L C 2.290 179.091 176.870 -0.115 0.000 1.076 60 L CA 1.529 55.895 54.840 -0.791 0.000 0.749 60 L CB -0.062 41.659 42.059 -0.563 0.000 0.893 60 L HN 0.126 nan 8.230 nan 0.000 0.432 61 Q N -0.507 119.270 119.800 -0.039 0.000 2.124 61 Q HA -0.173 4.168 4.340 0.003 0.000 0.202 61 Q C 2.281 178.351 176.000 0.117 0.000 0.977 61 Q CA 1.528 57.374 55.803 0.072 0.000 0.850 61 Q CB -0.262 28.488 28.738 0.020 0.000 0.901 61 Q HN 0.729 nan 8.270 nan 0.000 0.429 62 A N 0.358 123.237 122.820 0.098 0.000 1.929 62 A HA -0.171 4.151 4.320 0.003 0.000 0.216 62 A C 1.683 179.360 177.584 0.154 0.000 1.176 62 A CA 0.961 53.065 52.037 0.113 0.000 0.628 62 A CB -0.616 18.436 19.000 0.088 0.000 0.816 62 A HN 0.360 nan 8.150 nan 0.000 0.444 63 H N -0.348 118.754 119.070 0.054 0.000 2.251 63 H HA -0.175 4.383 4.556 0.002 0.000 0.294 63 H C 2.598 178.068 175.328 0.235 0.000 1.078 63 H CA 1.872 58.010 56.048 0.149 0.000 1.246 63 H CB -0.230 29.582 29.762 0.083 0.000 1.358 63 H HN 0.520 nan 8.280 nan 0.000 0.488 64 A N 0.797 123.850 122.820 0.387 0.000 1.930 64 A HA -0.093 4.228 4.320 0.003 0.000 0.217 64 A C 2.766 180.523 177.584 0.288 0.000 1.175 64 A CA 1.430 53.632 52.037 0.275 0.000 0.627 64 A CB -1.142 18.052 19.000 0.324 0.000 0.815 64 A HN 0.514 nan 8.150 nan 0.000 0.443 65 G N 0.009 108.994 108.800 0.309 0.000 2.513 65 G HA2 -0.309 3.653 3.960 0.003 0.000 0.219 65 G HA3 -0.309 3.653 3.960 0.003 0.000 0.219 65 G C 1.679 176.803 174.900 0.374 0.000 1.160 65 G CA 1.303 46.632 45.100 0.382 0.000 0.767 65 G HN 0.593 nan 8.290 nan 0.000 0.571 66 K N -0.137 120.421 120.400 0.263 0.000 2.097 66 K HA 0.029 4.351 4.320 0.003 0.000 0.205 66 K C 2.604 179.327 176.600 0.205 0.000 1.050 66 K CA 0.867 57.284 56.287 0.217 0.000 0.938 66 K CB -0.225 32.357 32.500 0.136 0.000 0.718 66 K HN 0.234 nan 8.250 nan 0.000 0.442 67 V N 0.953 120.982 119.914 0.192 0.000 2.252 67 V HA -0.273 3.849 4.120 0.003 0.000 0.249 67 V C 1.972 178.091 176.094 0.043 0.000 1.056 67 V CA 1.897 64.248 62.300 0.085 0.000 1.022 67 V CB -0.596 31.213 31.823 -0.024 0.000 0.641 67 V HN 0.196 nan 8.190 nan 0.000 0.445 68 F N 0.024 119.928 119.950 -0.076 0.000 2.293 68 F HA -0.100 4.429 4.527 0.002 0.000 0.300 68 F C 2.453 178.359 175.800 0.177 0.000 1.086 68 F CA 1.727 59.676 58.000 -0.085 0.000 1.375 68 F CB -0.257 38.367 39.000 -0.627 0.000 1.045 68 F HN 0.011 nan 8.300 nan 0.000 0.516 69 K N 0.675 121.345 120.400 0.449 0.000 2.057 69 K HA -0.161 4.160 4.320 0.003 0.000 0.207 69 K C 1.995 178.616 176.600 0.035 0.000 1.049 69 K CA 1.192 57.633 56.287 0.256 0.000 0.931 69 K CB -0.292 32.392 32.500 0.307 0.000 0.714 69 K HN 0.272 nan 8.250 nan 0.000 0.440 70 L N 0.546 121.809 121.223 0.068 0.000 2.131 70 L HA -0.175 4.167 4.340 0.003 0.000 0.210 70 L C 2.249 179.078 176.870 -0.068 0.000 1.092 70 L CA 0.742 55.575 54.840 -0.012 0.000 0.759 70 L CB -0.325 41.739 42.059 0.008 0.000 0.903 70 L HN 0.037 nan 8.230 nan 0.000 0.435 71 V N -0.975 118.932 119.914 -0.011 0.000 2.427 71 V HA -0.320 3.802 4.120 0.003 0.000 0.248 71 V C 2.191 178.166 176.094 -0.197 0.000 1.051 71 V CA 1.738 64.031 62.300 -0.010 0.000 1.048 71 V CB -0.804 31.136 31.823 0.194 0.000 0.666 71 V HN 0.441 nan 8.190 nan 0.000 0.456 72 Y N 1.408 121.497 120.300 -0.352 0.000 2.145 72 Y HA -0.254 4.297 4.550 0.003 0.000 0.286 72 Y C 2.557 178.159 175.900 -0.498 0.000 1.145 72 Y CA 2.209 59.952 58.100 -0.595 0.000 1.148 72 Y CB -0.124 37.768 38.460 -0.947 0.000 0.981 72 Y HN 0.284 nan 8.280 nan 0.000 0.507 73 E N 0.317 120.094 120.200 -0.704 0.000 2.110 73 E HA -0.212 4.139 4.350 0.003 0.000 0.193 73 E C 2.375 178.651 176.600 -0.539 0.000 0.988 73 E CA 0.873 56.824 56.400 -0.749 0.000 0.804 73 E CB -0.312 29.160 29.700 -0.381 0.000 0.745 73 E HN 0.638 nan 8.360 nan 0.000 0.458 74 A N 1.492 124.078 122.820 -0.391 0.000 1.908 74 A HA -0.196 4.126 4.320 0.003 0.000 0.218 74 A C 2.397 179.785 177.584 -0.327 0.000 1.181 74 A CA 1.814 53.668 52.037 -0.305 0.000 0.627 74 A CB -0.697 18.165 19.000 -0.230 0.000 0.818 74 A HN 0.316 nan 8.150 nan 0.000 0.445 75 A N -0.121 122.457 122.820 -0.404 0.000 1.908 75 A HA -0.101 4.221 4.320 0.003 0.000 0.218 75 A C 1.982 179.375 177.584 -0.319 0.000 1.181 75 A CA 1.761 53.580 52.037 -0.364 0.000 0.627 75 A CB -0.466 18.262 19.000 -0.453 0.000 0.818 75 A HN 0.429 nan 8.150 nan 0.000 0.445 76 I N -0.459 119.861 120.570 -0.417 0.000 2.439 76 I HA -0.171 4.000 4.170 0.003 0.000 0.251 76 I C 2.531 178.498 176.117 -0.249 0.000 1.139 76 I CA 1.582 62.688 61.300 -0.324 0.000 1.438 76 I CB -1.403 36.319 38.000 -0.463 0.000 1.085 76 I HN 0.552 nan 8.210 nan 0.000 0.427 77 Q N 0.901 120.532 119.800 -0.282 0.000 2.123 77 Q HA -0.126 4.216 4.340 0.003 0.000 0.199 77 Q C 2.395 178.298 176.000 -0.162 0.000 0.966 77 Q CA 1.082 56.762 55.803 -0.205 0.000 0.845 77 Q CB 0.079 28.692 28.738 -0.209 0.000 0.907 77 Q HN 0.437 nan 8.270 nan 0.000 0.439 78 L N 0.702 121.823 121.223 -0.170 0.000 2.083 78 L HA -0.190 4.152 4.340 0.003 0.000 0.209 78 L C 2.639 179.443 176.870 -0.109 0.000 1.083 78 L CA 1.301 56.063 54.840 -0.129 0.000 0.752 78 L CB -0.486 41.495 42.059 -0.130 0.000 0.899 78 L HN 0.341 nan 8.230 nan 0.000 0.433 79 E N 0.184 120.312 120.200 -0.120 0.000 2.047 79 E HA -0.169 4.182 4.350 0.003 0.000 0.191 79 E C 2.224 178.778 176.600 -0.076 0.000 0.987 79 E CA 1.442 57.788 56.400 -0.091 0.000 0.799 79 E CB 0.160 29.804 29.700 -0.093 0.000 0.752 79 E HN 0.299 nan 8.360 nan 0.000 0.449 80 V N 0.626 120.488 119.914 -0.086 0.000 2.407 80 V HA -0.164 3.958 4.120 0.003 0.000 0.245 80 V C 2.521 178.576 176.094 -0.065 0.000 1.041 80 V CA 2.189 64.447 62.300 -0.071 0.000 1.040 80 V CB -0.233 31.542 31.823 -0.080 0.000 0.671 80 V HN 0.510 nan 8.190 nan 0.000 0.455 81 T N -4.362 110.147 114.554 -0.074 0.000 2.969 81 T HA 0.367 4.718 4.350 0.003 0.000 0.250 81 T C 1.539 176.202 174.700 -0.062 0.000 1.021 81 T CA 1.186 63.247 62.100 -0.065 0.000 1.003 81 T CB 1.090 69.915 68.868 -0.071 0.000 1.040 81 T HN 0.862 nan 8.240 nan 0.000 0.492 82 G N 0.957 109.715 108.800 -0.069 0.000 2.213 82 G HA2 -0.172 3.790 3.960 0.003 0.000 0.236 82 G HA3 -0.172 3.790 3.960 0.003 0.000 0.236 82 G C 0.195 175.055 174.900 -0.068 0.000 0.991 82 G CA 0.421 45.484 45.100 -0.062 0.000 0.629 82 G HN 1.635 nan 8.290 nan 0.000 0.517 83 V N -2.698 117.170 119.914 -0.077 0.000 3.158 83 V HA 0.910 5.032 4.120 0.003 0.000 0.311 83 V C 0.064 176.098 176.094 -0.100 0.000 1.181 83 V CA -1.042 61.210 62.300 -0.081 0.000 1.054 83 V CB 2.143 33.924 31.823 -0.071 0.000 1.085 83 V HN 0.599 nan 8.190 nan 0.000 0.446 84 V N 2.038 121.893 119.914 -0.099 0.000 2.318 84 V HA 0.329 4.451 4.120 0.003 0.000 0.271 84 V C 0.115 176.151 176.094 -0.096 0.000 1.030 84 V CA -0.412 61.822 62.300 -0.112 0.000 0.844 84 V CB 1.156 32.907 31.823 -0.120 0.000 1.015 84 V HN 0.717 nan 8.190 nan 0.000 0.460 85 V N 4.705 124.562 119.914 -0.094 0.000 2.446 85 V HA 0.076 4.197 4.120 0.003 0.000 0.276 85 V C 0.913 176.965 176.094 -0.070 0.000 1.030 85 V CA 0.013 62.267 62.300 -0.077 0.000 1.033 85 V CB 0.673 32.452 31.823 -0.074 0.000 0.993 85 V HN 0.902 nan 8.190 nan 0.000 0.477 86 T N 5.585 120.103 114.554 -0.061 0.000 2.855 86 T HA 0.220 4.572 4.350 0.003 0.000 0.290 86 T C 0.149 174.826 174.700 -0.038 0.000 0.941 86 T CA -0.515 61.554 62.100 -0.052 0.000 1.030 86 T CB -0.136 68.703 68.868 -0.048 0.000 0.935 86 T HN 0.911 nan 8.240 nan 0.000 0.564 87 D N 2.507 122.887 120.400 -0.033 0.000 2.560 87 D HA 0.481 5.122 4.640 0.003 0.000 0.277 87 D C 1.572 177.865 176.300 -0.011 0.000 1.194 87 D CA -0.794 53.192 54.000 -0.023 0.000 1.092 87 D CB 0.132 40.917 40.800 -0.024 0.000 1.169 87 D HN 0.257 nan 8.370 nan 0.000 0.607 88 A N -0.523 122.294 122.820 -0.005 0.000 1.933 88 A HA -0.129 4.193 4.320 0.003 0.000 0.218 88 A C 2.141 179.732 177.584 0.011 0.000 1.175 88 A CA 2.385 54.424 52.037 0.003 0.000 0.628 88 A CB -1.386 17.617 19.000 0.005 0.000 0.814 88 A HN 0.643 nan 8.150 nan 0.000 0.444 89 T N 0.576 115.136 114.554 0.011 0.000 2.684 89 T HA -0.119 4.232 4.350 0.003 0.000 0.267 89 T C 1.775 176.492 174.700 0.029 0.000 1.036 89 T CA 1.548 63.660 62.100 0.020 0.000 1.148 89 T CB -0.378 68.498 68.868 0.013 0.000 0.863 89 T HN 0.383 nan 8.240 nan 0.000 0.436 90 L N 0.299 121.530 121.223 0.013 0.000 2.141 90 L HA -0.048 4.294 4.340 0.003 0.000 0.209 90 L C 2.563 179.449 176.870 0.027 0.000 1.094 90 L CA 1.254 56.101 54.840 0.013 0.000 0.763 90 L CB -0.418 41.629 42.059 -0.020 0.000 0.908 90 L HN 0.282 nan 8.230 nan 0.000 0.437 91 K N -0.150 120.262 120.400 0.020 0.000 2.116 91 K HA -0.137 4.184 4.320 0.003 0.000 0.203 91 K C 1.779 178.407 176.600 0.046 0.000 1.052 91 K CA 1.305 57.607 56.287 0.026 0.000 0.952 91 K CB -0.242 32.267 32.500 0.014 0.000 0.729 91 K HN 0.154 nan 8.250 nan 0.000 0.446 92 N N 1.657 120.383 118.700 0.043 0.000 2.149 92 N HA -0.138 4.604 4.740 0.003 0.000 0.188 92 N C 1.611 177.164 175.510 0.073 0.000 1.019 92 N CA 0.918 53.996 53.050 0.047 0.000 0.857 92 N CB -0.119 38.389 38.487 0.035 0.000 0.997 92 N HN 0.086 nan 8.380 nan 0.000 0.426 93 L N -0.777 120.510 121.223 0.106 0.000 2.131 93 L HA -0.044 4.298 4.340 0.003 0.000 0.210 93 L C 2.327 179.390 176.870 0.321 0.000 1.092 93 L CA 1.242 56.208 54.840 0.209 0.000 0.759 93 L CB -0.751 41.452 42.059 0.239 0.000 0.903 93 L HN 0.360 nan 8.230 nan 0.000 0.435 94 G N -1.395 107.521 108.800 0.193 0.000 2.448 94 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 94 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 94 G C 1.792 176.788 174.900 0.161 0.000 1.135 94 G CA 0.871 46.084 45.100 0.188 0.000 0.784 94 G HN 0.388 nan 8.290 nan 0.000 0.543 95 S N -0.091 115.672 115.700 0.105 0.000 2.368 95 S HA -0.118 4.354 4.470 0.003 0.000 0.224 95 S C 2.452 177.076 174.600 0.040 0.000 1.029 95 S CA 1.658 59.895 58.200 0.063 0.000 0.988 95 S CB -0.370 62.855 63.200 0.040 0.000 0.838 95 S HN 0.311 nan 8.310 nan 0.000 0.462 96 V N 1.312 121.236 119.914 0.016 0.000 2.515 96 V HA -0.091 4.031 4.120 0.003 0.000 0.250 96 V C 1.968 177.994 176.094 -0.113 0.000 1.058 96 V CA 2.481 64.746 62.300 -0.059 0.000 1.064 96 V CB -0.949 30.820 31.823 -0.089 0.000 0.675 96 V HN 0.692 nan 8.190 nan 0.000 0.461 97 H N -0.612 118.493 119.070 0.058 0.000 2.389 97 H HA -0.045 4.513 4.556 0.003 0.000 0.299 97 H C 2.258 177.607 175.328 0.034 0.000 1.081 97 H CA 2.009 58.089 56.048 0.052 0.000 1.345 97 H CB -0.180 29.651 29.762 0.115 0.000 1.393 97 H HN 0.379 nan 8.280 nan 0.000 0.520 98 V N -0.184 119.808 119.914 0.130 0.000 2.453 98 V HA -0.225 3.897 4.120 0.003 0.000 0.247 98 V C 2.198 178.311 176.094 0.031 0.000 1.048 98 V CA 1.758 64.109 62.300 0.084 0.000 1.049 98 V CB -0.378 31.491 31.823 0.076 0.000 0.672 98 V HN 0.421 nan 8.190 nan 0.000 0.457 99 S N -0.127 115.579 115.700 0.009 0.000 2.374 99 S HA -0.212 4.260 4.470 0.003 0.000 0.227 99 S C 1.811 176.394 174.600 -0.029 0.000 1.037 99 S CA 1.318 59.513 58.200 -0.009 0.000 1.024 99 S CB -0.269 62.923 63.200 -0.013 0.000 0.861 99 S HN 0.433 nan 8.310 nan 0.000 0.456 100 K N 0.517 120.884 120.400 -0.055 0.000 2.505 100 K HA 0.191 4.513 4.320 0.003 0.000 0.192 100 K C 1.289 177.825 176.600 -0.106 0.000 1.025 100 K CA 0.584 56.809 56.287 -0.103 0.000 1.086 100 K CB -0.411 31.989 32.500 -0.166 0.000 0.840 100 K HN 0.499 nan 8.250 nan 0.000 0.514 101 G N 0.968 109.740 108.800 -0.047 0.000 2.148 101 G HA2 -0.250 3.712 3.960 0.003 0.000 0.254 101 G HA3 -0.250 3.712 3.960 0.003 0.000 0.254 101 G C 0.209 175.123 174.900 0.024 0.000 0.981 101 G CA 0.276 45.368 45.100 -0.013 0.000 0.670 101 G HN 0.138 nan 8.290 nan 0.000 0.528 102 V N 0.611 120.527 119.914 0.004 0.000 2.614 102 V HA 0.627 4.749 4.120 0.003 0.000 0.291 102 V C 0.892 177.157 176.094 0.286 0.000 1.049 102 V CA 0.427 62.747 62.300 0.033 0.000 1.038 102 V CB 1.167 33.013 31.823 0.039 0.000 0.980 102 V HN 1.144 nan 8.190 nan 0.000 0.481 103 A N 2.912 126.105 122.820 0.622 0.000 2.344 103 A HA 0.626 4.947 4.320 0.003 0.000 0.307 103 A C 0.573 178.416 177.584 0.432 0.000 1.151 103 A CA -0.540 51.730 52.037 0.388 0.000 0.842 103 A CB 0.857 19.967 19.000 0.182 0.000 1.350 103 A HN 0.720 nan 8.150 nan 0.000 0.459 104 D N 0.286 120.886 120.400 0.334 0.000 2.218 104 D HA 0.001 4.643 4.640 0.003 0.000 0.204 104 D C 1.737 178.252 176.300 0.359 0.000 0.976 104 D CA 1.817 56.050 54.000 0.390 0.000 0.853 104 D CB -0.076 40.807 40.800 0.138 0.000 0.939 104 D HN 0.568 nan 8.370 nan 0.000 0.481 105 A N -0.635 122.282 122.820 0.162 0.000 2.206 105 A HA -0.053 4.268 4.320 0.003 0.000 0.211 105 A C 1.425 179.040 177.584 0.052 0.000 1.158 105 A CA 0.651 52.727 52.037 0.064 0.000 0.761 105 A CB -0.580 18.385 19.000 -0.057 0.000 0.801 105 A HN 0.300 nan 8.150 nan 0.000 0.473 106 H N -1.997 117.147 119.070 0.123 0.000 2.403 106 H HA 0.021 4.579 4.556 0.003 0.000 0.298 106 H C 1.457 176.763 175.328 -0.036 0.000 1.059 106 H CA 1.633 57.687 56.048 0.009 0.000 1.363 106 H CB -0.139 29.575 29.762 -0.079 0.000 1.410 106 H HN 0.531 nan 8.280 nan 0.000 0.528 107 F N 0.670 120.738 119.950 0.197 0.000 2.120 107 F HA -0.157 4.372 4.527 0.003 0.000 0.300 107 F C -0.592 175.322 175.800 0.191 0.000 1.095 107 F CA 1.018 59.150 58.000 0.221 0.000 1.249 107 F CB -1.457 37.670 39.000 0.212 0.000 0.995 107 F HN 0.239 nan 8.300 nan 0.000 0.480 108 P HA -0.070 nan 4.420 nan 0.000 0.223 108 P C 1.886 179.199 177.300 0.021 0.000 1.151 108 P CA 0.960 64.123 63.100 0.104 0.000 0.787 108 P CB -0.050 31.702 31.700 0.086 0.000 0.788 109 V N 0.057 119.994 119.914 0.038 0.000 2.223 109 V HA -0.211 3.910 4.120 0.003 0.000 0.244 109 V C 2.501 178.572 176.094 -0.039 0.000 1.045 109 V CA 2.010 64.312 62.300 0.005 0.000 1.000 109 V CB -1.394 30.459 31.823 0.050 0.000 0.635 109 V HN -0.055 nan 8.190 nan 0.000 0.445 110 V N 0.069 119.973 119.914 -0.017 0.000 2.594 110 V HA -0.258 3.864 4.120 0.003 0.000 0.253 110 V C 2.375 178.366 176.094 -0.172 0.000 1.069 110 V CA 2.194 64.502 62.300 0.013 0.000 1.082 110 V CB -0.790 31.100 31.823 0.113 0.000 0.680 110 V HN 0.584 nan 8.190 nan 0.000 0.469 111 K N -0.029 120.113 120.400 -0.431 0.000 2.025 111 K HA -0.171 4.150 4.320 0.003 0.000 0.207 111 K C 2.167 178.525 176.600 -0.403 0.000 1.049 111 K CA 1.324 57.070 56.287 -0.902 0.000 0.933 111 K CB -0.031 32.015 32.500 -0.757 0.000 0.714 111 K HN 0.317 nan 8.250 nan 0.000 0.438 112 E N 0.328 120.402 120.200 -0.209 0.000 2.152 112 E HA -0.102 4.250 4.350 0.003 0.000 0.192 112 E C 1.844 178.389 176.600 -0.092 0.000 0.983 112 E CA 1.005 57.335 56.400 -0.117 0.000 0.818 112 E CB -0.083 29.575 29.700 -0.070 0.000 0.758 112 E HN 0.430 nan 8.360 nan 0.000 0.467 113 A N 0.897 123.667 122.820 -0.083 0.000 1.930 113 A HA -0.086 4.236 4.320 0.003 0.000 0.217 113 A C 2.250 179.901 177.584 0.111 0.000 1.175 113 A CA 0.852 52.873 52.037 -0.026 0.000 0.627 113 A CB -0.433 18.471 19.000 -0.160 0.000 0.815 113 A HN 0.168 nan 8.150 nan 0.000 0.443 114 I N -0.656 119.936 120.570 0.036 0.000 2.617 114 I HA -0.119 4.053 4.170 0.003 0.000 0.256 114 I C 2.076 178.131 176.117 -0.104 0.000 1.167 114 I CA 0.605 61.877 61.300 -0.047 0.000 1.469 114 I CB -0.077 37.700 38.000 -0.372 0.000 1.098 114 I HN 0.279 nan 8.210 nan 0.000 0.436 115 L N 0.228 121.384 121.223 -0.112 0.000 2.131 115 L HA -0.108 4.234 4.340 0.003 0.000 0.206 115 L C 2.396 179.230 176.870 -0.061 0.000 1.087 115 L CA 1.086 55.880 54.840 -0.075 0.000 0.767 115 L CB -0.355 41.703 42.059 -0.002 0.000 0.917 115 L HN 0.102 nan 8.230 nan 0.000 0.441 116 K N -0.548 119.823 120.400 -0.048 0.000 2.103 116 K HA -0.087 4.235 4.320 0.003 0.000 0.204 116 K C 2.069 178.649 176.600 -0.034 0.000 1.052 116 K CA 1.571 57.827 56.287 -0.052 0.000 0.945 116 K CB -0.181 32.294 32.500 -0.042 0.000 0.722 116 K HN 0.226 nan 8.250 nan 0.000 0.443 117 T N 1.885 116.459 114.554 0.034 0.000 2.674 117 T HA -0.103 4.248 4.350 0.003 0.000 0.265 117 T C 1.763 176.427 174.700 -0.061 0.000 1.039 117 T CA 0.998 63.144 62.100 0.078 0.000 1.150 117 T CB -0.049 69.015 68.868 0.326 0.000 0.864 117 T HN 0.058 nan 8.240 nan 0.000 0.427 118 I N 1.077 121.564 120.570 -0.138 0.000 2.546 118 I HA -0.006 4.166 4.170 0.003 0.000 0.255 118 I C 2.336 178.393 176.117 -0.100 0.000 1.163 118 I CA 1.102 62.249 61.300 -0.256 0.000 1.457 118 I CB -0.820 36.819 38.000 -0.602 0.000 1.092 118 I HN 0.271 nan 8.210 nan 0.000 0.434 119 K N 1.170 121.518 120.400 -0.086 0.000 2.097 119 K HA -0.164 4.158 4.320 0.003 0.000 0.205 119 K C 1.856 178.376 176.600 -0.134 0.000 1.050 119 K CA 1.221 57.420 56.287 -0.146 0.000 0.938 119 K CB 0.188 32.492 32.500 -0.326 0.000 0.718 119 K HN 0.330 nan 8.250 nan 0.000 0.442 120 E N -0.041 120.095 120.200 -0.107 0.000 2.072 120 E HA -0.125 4.227 4.350 0.003 0.000 0.190 120 E C 1.988 178.544 176.600 -0.073 0.000 0.982 120 E CA 1.029 57.382 56.400 -0.078 0.000 0.803 120 E CB 0.128 29.804 29.700 -0.040 0.000 0.755 120 E HN 0.066 nan 8.360 nan 0.000 0.453 121 V N 1.461 121.290 119.914 -0.141 0.000 2.287 121 V HA -0.227 3.895 4.120 0.003 0.000 0.248 121 V C 2.442 178.516 176.094 -0.033 0.000 1.053 121 V CA 2.020 64.207 62.300 -0.188 0.000 1.027 121 V CB -0.477 31.161 31.823 -0.309 0.000 0.646 121 V HN 0.295 nan 8.190 nan 0.000 0.447 122 V N -2.518 117.418 119.914 0.037 0.000 3.590 122 V HA 0.548 4.670 4.120 0.003 0.000 0.265 122 V C 1.483 177.653 176.094 0.126 0.000 1.239 122 V CA 0.594 62.964 62.300 0.116 0.000 1.117 122 V CB -0.691 31.253 31.823 0.201 0.000 0.818 122 V HN 0.637 nan 8.190 nan 0.000 0.451 123 G N 1.498 110.346 108.800 0.081 0.000 2.672 123 G HA2 -0.362 3.599 3.960 0.003 0.000 0.324 123 G HA3 -0.362 3.599 3.960 0.003 0.000 0.324 123 G C 1.290 176.272 174.900 0.136 0.000 1.286 123 G CA 1.420 46.557 45.100 0.060 0.000 1.004 123 G HN 1.608 nan 8.290 nan 0.000 0.548 124 A N -0.423 122.465 122.820 0.113 0.000 2.172 124 A HA 0.114 4.436 4.320 0.003 0.000 0.216 124 A C 2.128 179.811 177.584 0.165 0.000 1.154 124 A CA 2.175 54.291 52.037 0.132 0.000 0.701 124 A CB -0.295 18.757 19.000 0.087 0.000 0.789 124 A HN 0.585 nan 8.150 nan 0.000 0.465 125 K N -1.855 118.646 120.400 0.168 0.000 2.487 125 K HA -0.051 4.271 4.320 0.003 0.000 0.192 125 K C 0.020 176.729 176.600 0.183 0.000 1.027 125 K CA -0.264 56.108 56.287 0.143 0.000 1.054 125 K CB 0.016 32.588 32.500 0.119 0.000 0.824 125 K HN 0.657 nan 8.250 nan 0.000 0.510 126 W N 2.615 123.940 121.300 0.043 0.000 2.210 126 W HA -0.038 4.624 4.660 0.003 0.000 0.330 126 W C 0.238 176.787 176.519 0.050 0.000 1.334 126 W CA 0.391 57.766 57.345 0.050 0.000 1.227 126 W CB 0.592 30.072 29.460 0.034 0.000 1.178 126 W HN -0.079 nan 8.180 nan 0.000 0.560 127 S N 2.746 118.070 115.700 -0.627 0.000 2.632 127 S HA 0.375 4.846 4.470 0.003 0.000 0.289 127 S C 0.321 174.345 174.600 -0.961 0.000 1.115 127 S CA -0.830 57.038 58.200 -0.553 0.000 0.889 127 S CB 2.046 65.107 63.200 -0.232 0.000 1.116 127 S HN 0.675 nan 8.310 nan 0.000 0.486 128 E N 0.699 120.585 120.200 -0.524 0.000 2.047 128 E HA -0.167 4.185 4.350 0.003 0.000 0.191 128 E C 1.643 178.069 176.600 -0.290 0.000 0.987 128 E CA 1.318 57.477 56.400 -0.400 0.000 0.799 128 E CB -0.180 29.434 29.700 -0.144 0.000 0.752 128 E HN 0.850 nan 8.360 nan 0.000 0.449 129 E N 1.034 121.111 120.200 -0.205 0.000 2.097 129 E HA -0.240 4.112 4.350 0.003 0.000 0.196 129 E C 1.969 178.486 176.600 -0.139 0.000 1.000 129 E CA 1.008 57.328 56.400 -0.132 0.000 0.804 129 E CB -0.145 29.500 29.700 -0.092 0.000 0.740 129 E HN 0.163 nan 8.360 nan 0.000 0.454 130 L N 1.096 122.192 121.223 -0.211 0.000 2.056 130 L HA -0.110 4.231 4.340 0.003 0.000 0.207 130 L C 2.011 178.880 176.870 -0.002 0.000 1.078 130 L CA 2.106 56.887 54.840 -0.098 0.000 0.749 130 L CB -0.716 41.249 42.059 -0.157 0.000 0.901 130 L HN 0.272 nan 8.230 nan 0.000 0.433 131 N N -1.265 117.317 118.700 -0.196 0.000 2.331 131 N HA -0.192 4.550 4.740 0.003 0.000 0.180 131 N C 1.894 177.470 175.510 0.111 0.000 1.019 131 N CA 1.149 54.237 53.050 0.065 0.000 0.881 131 N CB 0.127 38.624 38.487 0.016 0.000 0.972 131 N HN 0.548 nan 8.380 nan 0.000 0.435 132 S N 0.028 115.731 115.700 0.005 0.000 2.395 132 S HA 0.083 4.554 4.470 0.003 0.000 0.225 132 S C 2.110 176.740 174.600 0.049 0.000 1.027 132 S CA 0.779 58.999 58.200 0.032 0.000 0.965 132 S CB -0.184 63.009 63.200 -0.011 0.000 0.812 132 S HN 0.386 nan 8.310 nan 0.000 0.482 133 A N 0.575 123.416 122.820 0.034 0.000 1.877 133 A HA -0.012 4.309 4.320 0.003 0.000 0.216 133 A C 1.854 179.447 177.584 0.014 0.000 1.186 133 A CA 1.378 53.414 52.037 -0.003 0.000 0.620 133 A CB -1.339 17.635 19.000 -0.043 0.000 0.822 133 A HN 0.787 nan 8.150 nan 0.000 0.443 134 W N 0.019 121.351 121.300 0.052 0.000 2.425 134 W HA -0.025 4.637 4.660 0.002 0.000 0.277 134 W C 2.504 179.079 176.519 0.093 0.000 1.231 134 W CA 1.546 58.943 57.345 0.087 0.000 1.248 134 W CB -0.437 29.092 29.460 0.116 0.000 1.117 134 W HN 0.230 nan 8.180 nan 0.000 0.568 135 T N 0.597 115.337 114.554 0.310 0.000 2.812 135 T HA -0.128 4.224 4.350 0.003 0.000 0.264 135 T C 1.746 176.549 174.700 0.171 0.000 1.042 135 T CA 1.363 63.598 62.100 0.224 0.000 1.140 135 T CB -0.292 68.672 68.868 0.160 0.000 0.870 135 T HN -0.004 nan 8.240 nan 0.000 0.445 136 I N 1.508 122.139 120.570 0.102 0.000 2.113 136 I HA -0.196 3.976 4.170 0.003 0.000 0.238 136 I C 2.952 179.085 176.117 0.025 0.000 1.070 136 I CA 1.293 62.620 61.300 0.046 0.000 1.332 136 I CB -0.563 37.437 38.000 -0.001 0.000 1.044 136 I HN 0.171 nan 8.210 nan 0.000 0.402 137 A N -0.019 122.795 122.820 -0.010 0.000 1.917 137 A HA -0.301 4.021 4.320 0.003 0.000 0.219 137 A C 2.326 179.917 177.584 0.011 0.000 1.182 137 A CA 1.849 53.841 52.037 -0.075 0.000 0.633 137 A CB -1.134 17.736 19.000 -0.216 0.000 0.819 137 A HN 0.563 nan 8.150 nan 0.000 0.448 138 Y N 0.556 120.879 120.300 0.038 0.000 2.220 138 Y HA -0.171 4.380 4.550 0.003 0.000 0.291 138 Y C 1.976 177.896 175.900 0.033 0.000 1.129 138 Y CA 1.922 60.058 58.100 0.060 0.000 1.161 138 Y CB -0.053 38.474 38.460 0.111 0.000 0.997 138 Y HN 0.327 nan 8.280 nan 0.000 0.522 139 D N -0.038 120.490 120.400 0.213 0.000 2.117 139 D HA -0.156 4.486 4.640 0.003 0.000 0.198 139 D C 2.011 178.292 176.300 -0.031 0.000 0.982 139 D CA 1.391 55.462 54.000 0.117 0.000 0.828 139 D CB -0.145 40.716 40.800 0.101 0.000 0.967 139 D HN 0.432 nan 8.370 nan 0.000 0.464 140 E N 0.295 120.468 120.200 -0.045 0.000 2.110 140 E HA -0.142 4.210 4.350 0.003 0.000 0.193 140 E C 2.198 178.714 176.600 -0.141 0.000 0.988 140 E CA 0.296 56.644 56.400 -0.086 0.000 0.804 140 E CB -0.304 29.347 29.700 -0.082 0.000 0.745 140 E HN 0.235 nan 8.360 nan 0.000 0.458 141 L N 0.678 121.791 121.223 -0.184 0.000 2.109 141 L HA 0.019 4.361 4.340 0.003 0.000 0.207 141 L C 2.112 178.808 176.870 -0.290 0.000 1.086 141 L CA 1.712 56.415 54.840 -0.228 0.000 0.760 141 L CB -0.486 41.426 42.059 -0.244 0.000 0.910 141 L HN 0.020 nan 8.230 nan 0.000 0.437 142 A N -0.817 121.763 122.820 -0.400 0.000 2.016 142 A HA -0.020 4.302 4.320 0.003 0.000 0.217 142 A C 2.211 179.571 177.584 -0.373 0.000 1.162 142 A CA 1.189 52.963 52.037 -0.438 0.000 0.662 142 A CB -0.672 18.071 19.000 -0.428 0.000 0.812 142 A HN 0.453 nan 8.150 nan 0.000 0.450 143 I N -0.240 120.183 120.570 -0.246 0.000 2.208 143 I HA -0.237 3.935 4.170 0.003 0.000 0.245 143 I C 2.290 178.288 176.117 -0.198 0.000 1.097 143 I CA 1.177 62.357 61.300 -0.200 0.000 1.363 143 I CB -0.181 37.744 38.000 -0.125 0.000 1.051 143 I HN 0.175 nan 8.210 nan 0.000 0.413 144 V N 0.861 120.667 119.914 -0.181 0.000 2.270 144 V HA -0.271 3.851 4.120 0.003 0.000 0.245 144 V C 2.261 178.263 176.094 -0.154 0.000 1.043 144 V CA 1.864 64.076 62.300 -0.147 0.000 1.014 144 V CB -0.464 31.285 31.823 -0.122 0.000 0.645 144 V HN 0.319 nan 8.190 nan 0.000 0.447 145 I N -0.415 120.046 120.570 -0.181 0.000 2.286 145 I HA -0.252 3.920 4.170 0.003 0.000 0.248 145 I C 2.555 178.553 176.117 -0.199 0.000 1.115 145 I CA 1.555 62.768 61.300 -0.145 0.000 1.392 145 I CB -0.325 37.611 38.000 -0.105 0.000 1.065 145 I HN 0.247 nan 8.210 nan 0.000 0.418 146 K N 0.787 120.951 120.400 -0.394 0.000 2.057 146 K HA -0.220 4.102 4.320 0.003 0.000 0.207 146 K C 2.153 178.629 176.600 -0.206 0.000 1.049 146 K CA 1.285 57.323 56.287 -0.416 0.000 0.931 146 K CB -0.088 32.079 32.500 -0.554 0.000 0.714 146 K HN 0.151 nan 8.250 nan 0.000 0.440 147 K N 0.928 121.222 120.400 -0.177 0.000 2.009 147 K HA -0.190 4.132 4.320 0.003 0.000 0.210 147 K C 1.615 178.174 176.600 -0.068 0.000 1.049 147 K CA 1.618 57.838 56.287 -0.112 0.000 0.929 147 K CB 0.100 32.538 32.500 -0.103 0.000 0.714 147 K HN 0.038 nan 8.250 nan 0.000 0.440 148 E N 0.406 120.571 120.200 -0.058 0.000 2.204 148 E HA -0.169 4.183 4.350 0.003 0.000 0.194 148 E C 1.994 178.601 176.600 0.013 0.000 0.989 148 E CA 1.085 57.476 56.400 -0.016 0.000 0.824 148 E CB -0.162 29.537 29.700 -0.001 0.000 0.756 148 E HN 0.494 nan 8.360 nan 0.000 0.477 149 M N 0.742 120.352 119.600 0.016 0.000 2.175 149 M HA -0.127 4.355 4.480 0.003 0.000 0.264 149 M C 1.386 177.711 176.300 0.042 0.000 1.063 149 M CA 1.178 56.518 55.300 0.066 0.000 1.119 149 M CB -0.078 32.577 32.600 0.093 0.000 1.377 149 M HN -0.123 nan 8.290 nan 0.000 0.415 150 D N 0.601 121.006 120.400 0.007 0.000 2.178 150 D HA -0.123 4.518 4.640 0.003 0.000 0.202 150 D C 1.263 177.567 176.300 0.007 0.000 0.974 150 D CA 1.172 55.175 54.000 0.004 0.000 0.841 150 D CB -0.391 40.397 40.800 -0.020 0.000 0.953 150 D HN 0.330 nan 8.370 nan 0.000 0.478 151 D N -0.149 120.253 120.400 0.003 0.000 2.269 151 D HA 0.018 4.660 4.640 0.003 0.000 0.208 151 D C 1.664 177.976 176.300 0.020 0.000 0.963 151 D CA 0.762 54.766 54.000 0.008 0.000 0.864 151 D CB -0.039 40.761 40.800 0.000 0.000 0.936 151 D HN 0.152 nan 8.370 nan 0.000 0.505 152 A N -0.107 122.733 122.820 0.033 0.000 2.218 152 A HA 0.530 4.851 4.320 0.003 0.000 0.209 152 A C 1.228 178.835 177.584 0.038 0.000 1.168 152 A CA 0.334 52.396 52.037 0.040 0.000 0.804 152 A CB -0.012 19.024 19.000 0.060 0.000 0.834 152 A HN 0.204 nan 8.150 nan 0.000 0.482 153 A N 0.000 122.842 122.820 0.037 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.058 52.037 0.035 0.000 0.836 153 A CB 0.000 19.025 19.000 0.041 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486