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 1lh7_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 0.000 174.887 174.900 -0.021 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 A N -0.808 121.998 122.820 -0.022 0.000 3.925 2 A HA -0.158 4.164 4.320 0.003 0.000 0.247 2 A C 1.031 178.593 177.584 -0.037 0.000 0.630 2 A CA 1.901 53.922 52.037 -0.028 0.000 1.174 2 A CB -1.557 17.428 19.000 -0.025 0.000 1.222 2 A HN 1.833 nan 8.150 nan 0.000 0.676 3 L N -1.751 119.449 121.223 -0.038 0.000 1.837 3 L HA -0.055 4.287 4.340 0.003 0.000 0.704 3 L C 0.297 177.143 176.870 -0.040 0.000 1.281 3 L CA 0.269 55.081 54.840 -0.047 0.000 1.415 3 L CB -1.923 40.096 42.059 -0.067 0.000 2.252 3 L HN 1.272 nan 8.230 nan 0.000 0.971 4 T N -3.920 110.614 114.554 -0.033 0.000 2.816 4 T HA 0.322 4.674 4.350 0.003 0.000 0.282 4 T C 1.025 175.711 174.700 -0.024 0.000 0.993 4 T CA 0.089 62.173 62.100 -0.025 0.000 0.994 4 T CB 1.977 70.833 68.868 -0.020 0.000 1.025 4 T HN 0.495 nan 8.240 nan 0.000 0.529 5 E N 0.194 120.383 120.200 -0.018 0.000 2.153 5 E HA -0.164 4.187 4.350 0.003 0.000 0.194 5 E C 2.102 178.698 176.600 -0.008 0.000 0.988 5 E CA 1.382 57.774 56.400 -0.013 0.000 0.811 5 E CB -0.196 29.498 29.700 -0.009 0.000 0.746 5 E HN 0.797 nan 8.360 nan 0.000 0.466 6 S N -0.432 115.263 115.700 -0.008 0.000 2.414 6 S HA -0.113 4.359 4.470 0.003 0.000 0.227 6 S C 1.929 176.525 174.600 -0.008 0.000 1.022 6 S CA 0.570 58.768 58.200 -0.004 0.000 0.958 6 S CB -0.069 63.128 63.200 -0.006 0.000 0.797 6 S HN 0.270 nan 8.310 nan 0.000 0.493 7 Q N 0.755 120.544 119.800 -0.018 0.000 2.167 7 Q HA 0.122 4.464 4.340 0.003 0.000 0.202 7 Q C 2.437 178.418 176.000 -0.031 0.000 0.970 7 Q CA 1.287 57.075 55.803 -0.026 0.000 0.855 7 Q CB -0.400 28.315 28.738 -0.037 0.000 0.911 7 Q HN 0.804 nan 8.270 nan 0.000 0.438 8 A N 0.453 123.255 122.820 -0.030 0.000 1.970 8 A HA 0.034 4.355 4.320 0.003 0.000 0.216 8 A C 2.160 179.752 177.584 0.013 0.000 1.170 8 A CA 1.184 53.203 52.037 -0.031 0.000 0.645 8 A CB -0.400 18.577 19.000 -0.038 0.000 0.816 8 A HN 0.370 nan 8.150 nan 0.000 0.447 9 A N -0.202 122.631 122.820 0.021 0.000 2.014 9 A HA 0.087 4.408 4.320 0.003 0.000 0.218 9 A C 2.076 179.698 177.584 0.063 0.000 1.163 9 A CA 1.155 53.221 52.037 0.047 0.000 0.652 9 A CB -0.460 18.561 19.000 0.035 0.000 0.808 9 A HN 0.462 nan 8.150 nan 0.000 0.449 10 L N -0.641 120.610 121.223 0.046 0.000 2.027 10 L HA -0.127 4.215 4.340 0.003 0.000 0.206 10 L C 2.464 179.407 176.870 0.123 0.000 1.074 10 L CA 0.988 55.871 54.840 0.072 0.000 0.745 10 L CB -0.645 41.440 42.059 0.043 0.000 0.898 10 L HN 0.220 nan 8.230 nan 0.000 0.433 11 V N 0.173 120.112 119.914 0.042 0.000 2.407 11 V HA -0.311 3.811 4.120 0.003 0.000 0.248 11 V C 2.561 178.766 176.094 0.185 0.000 1.055 11 V CA 1.861 64.140 62.300 -0.034 0.000 1.049 11 V CB -0.615 30.988 31.823 -0.367 0.000 0.662 11 V HN 0.436 nan 8.190 nan 0.000 0.455 12 K N 0.098 120.622 120.400 0.207 0.000 2.026 12 K HA -0.212 4.110 4.320 0.003 0.000 0.208 12 K C 2.540 179.254 176.600 0.190 0.000 1.048 12 K CA 1.784 58.221 56.287 0.251 0.000 0.929 12 K CB -0.351 32.312 32.500 0.272 0.000 0.713 12 K HN 0.396 nan 8.250 nan 0.000 0.439 13 S N 0.218 116.021 115.700 0.172 0.000 2.356 13 S HA -0.152 4.319 4.470 0.003 0.000 0.223 13 S C 1.987 176.690 174.600 0.173 0.000 1.032 13 S CA 2.047 60.332 58.200 0.142 0.000 1.005 13 S CB -0.442 62.828 63.200 0.116 0.000 0.867 13 S HN 0.580 nan 8.310 nan 0.000 0.449 14 S N -0.781 115.084 115.700 0.275 0.000 2.402 14 S HA -0.115 4.357 4.470 0.003 0.000 0.229 14 S C 1.585 176.437 174.600 0.421 0.000 1.021 14 S CA 0.984 59.399 58.200 0.359 0.000 0.974 14 S CB -0.969 62.549 63.200 0.530 0.000 0.800 14 S HN 0.796 nan 8.310 nan 0.000 0.484 15 W N 2.609 124.120 121.300 0.352 0.000 2.402 15 W HA 0.101 4.762 4.660 0.002 0.000 0.286 15 W C 1.920 178.478 176.519 0.064 0.000 1.221 15 W CA 1.153 58.628 57.345 0.217 0.000 1.257 15 W CB -0.204 29.189 29.460 -0.112 0.000 1.120 15 W HN 0.389 nan 8.180 nan 0.000 0.551 16 E N -0.118 119.974 120.200 -0.180 0.000 2.072 16 E HA -0.219 4.132 4.350 0.003 0.000 0.191 16 E C 1.913 178.322 176.600 -0.319 0.000 0.985 16 E CA 1.597 57.764 56.400 -0.388 0.000 0.801 16 E CB -0.323 29.318 29.700 -0.098 0.000 0.750 16 E HN 0.404 nan 8.360 nan 0.000 0.452 17 E N 0.230 120.356 120.200 -0.124 0.000 2.118 17 E HA -0.201 4.151 4.350 0.003 0.000 0.195 17 E C 1.837 178.362 176.600 -0.124 0.000 0.992 17 E CA 0.786 57.132 56.400 -0.090 0.000 0.804 17 E CB -0.173 29.521 29.700 -0.010 0.000 0.741 17 E HN 0.207 nan 8.360 nan 0.000 0.458 18 F N 2.194 121.937 119.950 -0.344 0.000 2.134 18 F HA -0.187 4.341 4.527 0.002 0.000 0.299 18 F C 1.947 177.576 175.800 -0.286 0.000 1.097 18 F CA 1.653 59.415 58.000 -0.396 0.000 1.264 18 F CB -0.160 38.571 39.000 -0.449 0.000 1.001 18 F HN -0.101 nan 8.300 nan 0.000 0.479 19 N N 0.273 118.683 118.700 -0.483 0.000 2.512 19 N HA -0.031 4.711 4.740 0.003 0.000 0.183 19 N C 1.556 176.830 175.510 -0.393 0.000 1.073 19 N CA 0.825 53.575 53.050 -0.500 0.000 0.911 19 N CB -0.210 37.783 38.487 -0.823 0.000 0.964 19 N HN 0.343 nan 8.380 nan 0.000 0.447 20 A N -0.485 122.130 122.820 -0.342 0.000 2.119 20 A HA 0.009 4.331 4.320 0.003 0.000 0.217 20 A C 0.896 178.317 177.584 -0.272 0.000 1.153 20 A CA 0.748 52.637 52.037 -0.246 0.000 0.692 20 A CB -0.260 18.640 19.000 -0.166 0.000 0.799 20 A HN 0.484 nan 8.150 nan 0.000 0.458 21 N N -0.138 118.331 118.700 -0.385 0.000 2.697 21 N HA 0.231 4.972 4.740 0.003 0.000 0.253 21 N C 0.396 175.515 175.510 -0.652 0.000 1.604 21 N CA -0.391 52.339 53.050 -0.533 0.000 0.772 21 N CB 0.324 38.361 38.487 -0.751 0.000 1.267 21 N HN -0.002 nan 8.380 nan 0.000 0.510 22 I N 1.268 121.548 120.570 -0.484 0.000 2.151 22 I HA -0.134 4.037 4.170 0.003 0.000 0.243 22 I C -0.807 175.142 176.117 -0.280 0.000 1.080 22 I CA 1.442 62.493 61.300 -0.415 0.000 1.339 22 I CB -1.786 36.092 38.000 -0.203 0.000 1.039 22 I HN 0.417 nan 8.210 nan 0.000 0.409 23 P HA -0.112 nan 4.420 nan 0.000 0.222 23 P C 1.764 178.993 177.300 -0.119 0.000 1.153 23 P CA 1.355 64.375 63.100 -0.134 0.000 0.798 23 P CB -0.012 31.608 31.700 -0.134 0.000 0.796 24 K N -0.754 119.497 120.400 -0.248 0.000 2.021 24 K HA -0.141 4.181 4.320 0.003 0.000 0.205 24 K C 2.072 178.603 176.600 -0.115 0.000 1.047 24 K CA 1.145 57.300 56.287 -0.221 0.000 0.943 24 K CB -0.352 31.913 32.500 -0.392 0.000 0.725 24 K HN 0.088 nan 8.250 nan 0.000 0.439 25 H N 0.395 119.320 119.070 -0.241 0.000 2.387 25 H HA -0.086 4.472 4.556 0.003 0.000 0.299 25 H C 2.330 177.653 175.328 -0.009 0.000 1.090 25 H CA 1.937 57.828 56.048 -0.261 0.000 1.332 25 H CB -0.756 28.491 29.762 -0.858 0.000 1.386 25 H HN 0.498 nan 8.280 nan 0.000 0.516 26 T N -1.373 113.238 114.554 0.096 0.000 2.788 26 T HA -0.215 4.137 4.350 0.003 0.000 0.268 26 T C 2.014 176.991 174.700 0.462 0.000 1.044 26 T CA 1.750 64.038 62.100 0.314 0.000 1.139 26 T CB -0.556 68.466 68.868 0.256 0.000 0.867 26 T HN 0.518 nan 8.240 nan 0.000 0.454 27 H N 0.980 120.186 119.070 0.225 0.000 2.428 27 H HA 0.214 4.771 4.556 0.002 0.000 0.296 27 H C 2.515 177.975 175.328 0.220 0.000 1.062 27 H CA 1.287 57.466 56.048 0.219 0.000 1.350 27 H CB -0.189 29.625 29.762 0.086 0.000 1.403 27 H HN 0.231 nan 8.280 nan 0.000 0.533 28 R N 0.063 120.685 120.500 0.203 0.000 2.073 28 R HA -0.119 4.222 4.340 0.003 0.000 0.234 28 R C 2.105 178.479 176.300 0.123 0.000 1.134 28 R CA 1.768 57.948 56.100 0.133 0.000 0.952 28 R CB -1.361 29.056 30.300 0.196 0.000 0.850 28 R HN 0.448 nan 8.270 nan 0.000 0.433 29 F N -0.042 119.948 119.950 0.067 0.000 2.069 29 F HA -0.153 4.375 4.527 0.002 0.000 0.298 29 F C 1.659 177.370 175.800 -0.149 0.000 1.113 29 F CA 1.646 59.672 58.000 0.045 0.000 1.214 29 F CB -0.672 38.447 39.000 0.199 0.000 0.978 29 F HN 0.039 nan 8.300 nan 0.000 0.474 30 F N 0.373 120.192 119.950 -0.217 0.000 2.161 30 F HA -0.245 4.284 4.527 0.003 0.000 0.300 30 F C 2.312 177.901 175.800 -0.353 0.000 1.089 30 F CA 0.979 58.758 58.000 -0.370 0.000 1.282 30 F CB -0.510 38.365 39.000 -0.208 0.000 1.010 30 F HN 0.009 nan 8.300 nan 0.000 0.485 31 I N -0.433 120.006 120.570 -0.218 0.000 2.353 31 I HA -0.221 3.951 4.170 0.003 0.000 0.248 31 I C 2.272 178.290 176.117 -0.165 0.000 1.119 31 I CA 1.362 62.545 61.300 -0.193 0.000 1.417 31 I CB -1.154 36.723 38.000 -0.205 0.000 1.078 31 I HN 0.195 nan 8.210 nan 0.000 0.421 32 L N -0.347 120.755 121.223 -0.203 0.000 2.179 32 L HA -0.103 4.239 4.340 0.003 0.000 0.208 32 L C 2.580 179.315 176.870 -0.226 0.000 1.096 32 L CA 0.446 55.184 54.840 -0.170 0.000 0.779 32 L CB -0.331 41.648 42.059 -0.134 0.000 0.922 32 L HN -0.006 nan 8.230 nan 0.000 0.443 33 V N -0.114 119.571 119.914 -0.382 0.000 2.287 33 V HA -0.298 3.824 4.120 0.003 0.000 0.248 33 V C 2.324 178.327 176.094 -0.151 0.000 1.053 33 V CA 1.481 63.574 62.300 -0.345 0.000 1.027 33 V CB -0.388 31.113 31.823 -0.536 0.000 0.646 33 V HN 0.278 nan 8.190 nan 0.000 0.447 34 L N -0.283 120.873 121.223 -0.110 0.000 2.217 34 L HA -0.062 4.279 4.340 0.003 0.000 0.211 34 L C 2.358 179.209 176.870 -0.031 0.000 1.107 34 L CA 1.446 56.267 54.840 -0.031 0.000 0.783 34 L CB -1.135 40.918 42.059 -0.009 0.000 0.919 34 L HN 0.435 nan 8.230 nan 0.000 0.442 35 E N -0.706 119.460 120.200 -0.056 0.000 2.152 35 E HA -0.105 4.247 4.350 0.003 0.000 0.192 35 E C 2.211 178.789 176.600 -0.037 0.000 0.983 35 E CA 0.817 57.192 56.400 -0.042 0.000 0.818 35 E CB 0.072 29.741 29.700 -0.052 0.000 0.758 35 E HN 0.467 nan 8.360 nan 0.000 0.467 36 I N 0.056 120.597 120.570 -0.049 0.000 2.703 36 I HA 0.014 4.185 4.170 0.003 0.000 0.259 36 I C 0.671 176.780 176.117 -0.014 0.000 1.151 36 I CA 0.145 61.422 61.300 -0.038 0.000 1.470 36 I CB 0.536 38.502 38.000 -0.056 0.000 1.112 36 I HN -0.103 nan 8.210 nan 0.000 0.437 37 A N 0.587 123.405 122.820 -0.003 0.000 2.626 37 A HA 0.423 4.745 4.320 0.003 0.000 0.293 37 A C -2.207 175.404 177.584 0.045 0.000 1.111 37 A CA -0.721 51.334 52.037 0.029 0.000 0.874 37 A CB 0.149 19.183 19.000 0.058 0.000 1.451 37 A HN -0.137 nan 8.150 nan 0.000 0.396 38 P HA -0.140 nan 4.420 nan 0.000 0.219 38 P C 1.618 178.953 177.300 0.059 0.000 1.146 38 P CA 1.845 64.969 63.100 0.041 0.000 0.808 38 P CB 0.226 31.943 31.700 0.027 0.000 0.779 39 A N 0.351 123.209 122.820 0.063 0.000 2.070 39 A HA -0.025 4.296 4.320 0.003 0.000 0.220 39 A C 2.286 179.924 177.584 0.090 0.000 1.159 39 A CA 1.585 53.663 52.037 0.069 0.000 0.656 39 A CB -1.381 17.660 19.000 0.069 0.000 0.800 39 A HN 0.213 nan 8.150 nan 0.000 0.453 40 A N -0.065 122.828 122.820 0.122 0.000 2.125 40 A HA -0.137 4.184 4.320 0.003 0.000 0.219 40 A C 2.003 179.711 177.584 0.207 0.000 1.156 40 A CA 1.762 53.889 52.037 0.150 0.000 0.671 40 A CB -0.433 18.693 19.000 0.210 0.000 0.794 40 A HN 0.603 nan 8.150 nan 0.000 0.459 41 K N 0.074 120.575 120.400 0.169 0.000 2.097 41 K HA -0.165 4.157 4.320 0.003 0.000 0.205 41 K C 0.928 177.597 176.600 0.115 0.000 1.050 41 K CA 1.498 57.897 56.287 0.186 0.000 0.938 41 K CB -0.222 32.336 32.500 0.097 0.000 0.718 41 K HN 0.442 nan 8.250 nan 0.000 0.442 42 D N 0.984 121.412 120.400 0.047 0.000 2.351 42 D HA -0.142 4.499 4.640 0.003 0.000 0.216 42 D C 1.737 177.993 176.300 -0.074 0.000 0.968 42 D CA 0.804 54.799 54.000 -0.008 0.000 0.899 42 D CB 0.124 40.921 40.800 -0.006 0.000 0.907 42 D HN 0.342 nan 8.370 nan 0.000 0.514 43 L N -0.562 120.568 121.223 -0.155 0.000 2.217 43 L HA -0.027 4.314 4.340 0.003 0.000 0.211 43 L C 0.564 177.145 176.870 -0.482 0.000 1.107 43 L CA 0.529 55.114 54.840 -0.426 0.000 0.783 43 L CB -0.160 41.369 42.059 -0.884 0.000 0.919 43 L HN -0.123 nan 8.230 nan 0.000 0.442 44 F N -0.359 119.423 119.950 -0.282 0.000 2.404 44 F HA 0.136 4.664 4.527 0.002 0.000 0.354 44 F C 1.581 177.072 175.800 -0.514 0.000 1.122 44 F CA -0.541 57.108 58.000 -0.585 0.000 1.080 44 F CB 1.359 39.848 39.000 -0.853 0.000 1.131 44 F HN -0.125 nan 8.300 nan 0.000 0.471 45 S N 2.564 118.097 115.700 -0.279 0.000 2.399 45 S HA -0.254 4.218 4.470 0.003 0.000 0.231 45 S C 1.574 176.193 174.600 0.032 0.000 1.022 45 S CA 1.127 59.293 58.200 -0.056 0.000 0.983 45 S CB -0.918 62.310 63.200 0.046 0.000 0.803 45 S HN 0.688 nan 8.310 nan 0.000 0.480 46 F N 0.314 120.309 119.950 0.075 0.000 2.789 46 F HA 0.488 5.017 4.527 0.002 0.000 0.300 46 F C 1.488 177.286 175.800 -0.005 0.000 1.132 46 F CA -0.283 57.728 58.000 0.019 0.000 1.404 46 F CB -0.342 38.648 39.000 -0.017 0.000 1.114 46 F HN 0.079 nan 8.300 nan 0.000 0.584 47 L N 0.012 121.249 121.223 0.024 0.000 2.537 47 L HA 0.212 4.554 4.340 0.003 0.000 0.224 47 L C 0.760 177.649 176.870 0.032 0.000 1.065 47 L CA -0.097 54.769 54.840 0.045 0.000 0.860 47 L CB -0.210 41.845 42.059 -0.008 0.000 1.086 47 L HN -0.145 nan 8.230 nan 0.000 0.482 48 K N 1.345 121.751 120.400 0.009 0.000 2.453 48 K HA 0.203 4.525 4.320 0.003 0.000 0.280 48 K C 0.991 177.605 176.600 0.023 0.000 1.045 48 K CA 0.836 57.129 56.287 0.011 0.000 1.059 48 K CB 0.382 32.879 32.500 -0.004 0.000 0.901 48 K HN 0.304 nan 8.250 nan 0.000 0.475 49 G N 1.891 110.704 108.800 0.022 0.000 2.258 49 G HA2 -0.321 3.641 3.960 0.003 0.000 0.233 49 G HA3 -0.321 3.641 3.960 0.003 0.000 0.233 49 G C 0.492 175.407 174.900 0.026 0.000 1.006 49 G CA 0.307 45.421 45.100 0.022 0.000 0.620 49 G HN 0.737 nan 8.290 nan 0.000 0.511 50 T N -1.614 112.960 114.554 0.033 0.000 2.698 50 T HA 0.637 4.989 4.350 0.003 0.000 0.295 50 T C 1.334 176.052 174.700 0.030 0.000 1.007 50 T CA 1.198 63.319 62.100 0.035 0.000 0.980 50 T CB 1.690 70.586 68.868 0.047 0.000 1.036 50 T HN 0.874 nan 8.240 nan 0.000 0.526 51 S N -0.753 114.965 115.700 0.030 0.000 2.691 51 S HA 0.232 4.704 4.470 0.003 0.000 0.241 51 S C 0.367 174.988 174.600 0.035 0.000 1.077 51 S CA -0.291 57.926 58.200 0.029 0.000 0.900 51 S CB -0.194 63.021 63.200 0.024 0.000 0.805 51 S HN 0.784 nan 8.310 nan 0.000 0.529 52 E N 1.232 121.456 120.200 0.040 0.000 2.227 52 E HA 0.389 4.740 4.350 0.003 0.000 0.268 52 E C -0.983 175.659 176.600 0.070 0.000 0.990 52 E CA -0.702 55.731 56.400 0.057 0.000 0.856 52 E CB 1.851 31.589 29.700 0.063 0.000 1.159 52 E HN 0.102 nan 8.360 nan 0.000 0.401 53 V N 4.413 124.379 119.914 0.088 0.000 2.434 53 V HA 0.008 4.130 4.120 0.003 0.000 0.281 53 V C -1.906 174.292 176.094 0.174 0.000 1.005 53 V CA -1.035 61.327 62.300 0.102 0.000 1.089 53 V CB -0.834 31.003 31.823 0.023 0.000 0.978 53 V HN 0.567 nan 8.190 nan 0.000 0.474 54 P HA 0.011 nan 4.420 nan 0.000 0.264 54 P C 0.131 177.481 177.300 0.083 0.000 1.179 54 P CA 0.278 63.412 63.100 0.057 0.000 0.763 54 P CB 0.543 32.251 31.700 0.014 0.000 0.806 55 Q N 1.119 120.907 119.800 -0.020 0.000 2.317 55 Q HA 0.117 4.459 4.340 0.003 0.000 0.220 55 Q C -0.031 175.899 176.000 -0.116 0.000 0.873 55 Q CA 0.467 56.189 55.803 -0.134 0.000 0.936 55 Q CB 0.115 28.657 28.738 -0.328 0.000 1.105 55 Q HN 0.533 nan 8.270 nan 0.000 0.520 56 N N 1.110 119.754 118.700 -0.094 0.000 2.622 56 N HA 0.082 4.824 4.740 0.003 0.000 0.304 56 N C -1.323 174.125 175.510 -0.103 0.000 1.844 56 N CA -0.140 52.852 53.050 -0.098 0.000 0.886 56 N CB 0.626 39.059 38.487 -0.090 0.000 1.366 56 N HN 0.033 nan 8.380 nan 0.000 0.491 57 N N 1.490 120.114 118.700 -0.127 0.000 2.422 57 N HA 0.194 4.936 4.740 0.003 0.000 0.266 57 N C -1.819 173.553 175.510 -0.230 0.000 1.007 57 N CA -1.798 51.147 53.050 -0.176 0.000 0.941 57 N CB 1.632 39.989 38.487 -0.216 0.000 1.115 57 N HN 0.033 nan 8.380 nan 0.000 0.492 58 P HA -0.060 nan 4.420 nan 0.000 0.220 58 P C 0.638 177.750 177.300 -0.312 0.000 1.148 58 P CA 1.135 64.116 63.100 -0.199 0.000 0.803 58 P CB 0.588 32.206 31.700 -0.136 0.000 0.782 59 E N -0.430 119.506 120.200 -0.441 0.000 2.076 59 E HA -0.070 4.282 4.350 0.003 0.000 0.190 59 E C 2.053 178.064 176.600 -0.982 0.000 0.979 59 E CA 0.348 56.328 56.400 -0.701 0.000 0.807 59 E CB -0.572 28.807 29.700 -0.534 0.000 0.761 59 E HN 0.164 nan 8.360 nan 0.000 0.454 60 L N 1.288 121.847 121.223 -1.106 0.000 2.013 60 L HA -0.312 4.029 4.340 0.003 0.000 0.212 60 L C 2.377 179.112 176.870 -0.224 0.000 1.073 60 L CA 1.653 55.878 54.840 -1.026 0.000 0.753 60 L CB -0.103 41.405 42.059 -0.919 0.000 0.890 60 L HN 0.152 nan 8.230 nan 0.000 0.432 61 Q N -0.557 119.134 119.800 -0.181 0.000 2.046 61 Q HA -0.181 4.161 4.340 0.003 0.000 0.200 61 Q C 2.315 178.357 176.000 0.069 0.000 0.975 61 Q CA 1.555 57.353 55.803 -0.007 0.000 0.836 61 Q CB -0.282 28.424 28.738 -0.053 0.000 0.896 61 Q HN 0.727 nan 8.270 nan 0.000 0.428 62 A N 0.516 123.328 122.820 -0.013 0.000 1.898 62 A HA -0.201 4.120 4.320 0.003 0.000 0.216 62 A C 1.603 179.355 177.584 0.281 0.000 1.181 62 A CA 1.395 53.484 52.037 0.087 0.000 0.620 62 A CB -0.765 18.220 19.000 -0.024 0.000 0.819 62 A HN 0.414 nan 8.150 nan 0.000 0.442 63 H N -0.929 118.223 119.070 0.138 0.000 2.299 63 H HA 0.004 4.562 4.556 0.002 0.000 0.302 63 H C 2.577 178.099 175.328 0.324 0.000 1.078 63 H CA 0.674 56.870 56.048 0.246 0.000 1.323 63 H CB 0.009 29.954 29.762 0.305 0.000 1.381 63 H HN 0.552 nan 8.280 nan 0.000 0.498 64 A N 0.886 124.014 122.820 0.514 0.000 1.978 64 A HA -0.137 4.185 4.320 0.003 0.000 0.220 64 A C 2.612 180.427 177.584 0.385 0.000 1.170 64 A CA 1.524 53.811 52.037 0.417 0.000 0.636 64 A CB -1.105 18.180 19.000 0.475 0.000 0.810 64 A HN 0.520 nan 8.150 nan 0.000 0.448 65 G N -0.393 108.636 108.800 0.381 0.000 2.422 65 G HA2 -0.184 3.778 3.960 0.003 0.000 0.218 65 G HA3 -0.184 3.778 3.960 0.003 0.000 0.218 65 G C 1.634 176.807 174.900 0.455 0.000 1.140 65 G CA 0.979 46.354 45.100 0.458 0.000 0.775 65 G HN 0.592 nan 8.290 nan 0.000 0.545 66 K N 0.145 120.756 120.400 0.351 0.000 2.097 66 K HA -0.023 4.299 4.320 0.003 0.000 0.206 66 K C 2.541 179.296 176.600 0.259 0.000 1.049 66 K CA 0.981 57.442 56.287 0.290 0.000 0.933 66 K CB -0.300 32.345 32.500 0.242 0.000 0.717 66 K HN 0.199 nan 8.250 nan 0.000 0.442 67 V N 1.024 121.091 119.914 0.255 0.000 2.250 67 V HA -0.282 3.840 4.120 0.003 0.000 0.250 67 V C 2.011 178.138 176.094 0.054 0.000 1.060 67 V CA 1.954 64.326 62.300 0.120 0.000 1.030 67 V CB -0.604 31.220 31.823 0.001 0.000 0.643 67 V HN 0.196 nan 8.190 nan 0.000 0.445 68 F N -0.003 119.930 119.950 -0.027 0.000 2.293 68 F HA -0.094 4.434 4.527 0.002 0.000 0.300 68 F C 2.444 178.360 175.800 0.194 0.000 1.086 68 F CA 1.747 59.722 58.000 -0.042 0.000 1.375 68 F CB -0.242 38.445 39.000 -0.521 0.000 1.045 68 F HN 0.021 nan 8.300 nan 0.000 0.516 69 K N 0.603 121.259 120.400 0.426 0.000 2.155 69 K HA -0.112 4.210 4.320 0.003 0.000 0.203 69 K C 1.955 178.539 176.600 -0.027 0.000 1.052 69 K CA 0.958 57.334 56.287 0.147 0.000 0.948 69 K CB -0.154 32.501 32.500 0.257 0.000 0.728 69 K HN 0.307 nan 8.250 nan 0.000 0.448 70 L N 0.453 121.699 121.223 0.038 0.000 2.109 70 L HA -0.130 4.211 4.340 0.003 0.000 0.207 70 L C 2.280 179.102 176.870 -0.081 0.000 1.086 70 L CA 0.496 55.314 54.840 -0.036 0.000 0.760 70 L CB -0.220 41.840 42.059 0.001 0.000 0.910 70 L HN -0.028 nan 8.230 nan 0.000 0.437 71 V N -0.532 119.375 119.914 -0.011 0.000 2.332 71 V HA -0.362 3.760 4.120 0.003 0.000 0.248 71 V C 2.230 178.252 176.094 -0.121 0.000 1.055 71 V CA 2.131 64.435 62.300 0.007 0.000 1.038 71 V CB -0.843 31.098 31.823 0.197 0.000 0.651 71 V HN 0.481 nan 8.190 nan 0.000 0.450 72 Y N 1.336 121.485 120.300 -0.251 0.000 2.181 72 Y HA -0.244 4.308 4.550 0.002 0.000 0.288 72 Y C 2.520 178.185 175.900 -0.391 0.000 1.146 72 Y CA 2.142 59.979 58.100 -0.438 0.000 1.164 72 Y CB -0.123 37.986 38.460 -0.585 0.000 0.982 72 Y HN 0.318 nan 8.280 nan 0.000 0.515 73 E N 0.397 120.095 120.200 -0.837 0.000 2.150 73 E HA -0.151 4.201 4.350 0.003 0.000 0.193 73 E C 2.369 178.647 176.600 -0.536 0.000 0.985 73 E CA 0.705 56.590 56.400 -0.858 0.000 0.814 73 E CB -0.242 29.162 29.700 -0.494 0.000 0.752 73 E HN 0.633 nan 8.360 nan 0.000 0.466 74 A N 1.610 124.204 122.820 -0.375 0.000 1.908 74 A HA -0.153 4.168 4.320 0.003 0.000 0.218 74 A C 2.397 179.817 177.584 -0.273 0.000 1.181 74 A CA 1.713 53.588 52.037 -0.270 0.000 0.627 74 A CB -0.583 18.295 19.000 -0.204 0.000 0.818 74 A HN 0.296 nan 8.150 nan 0.000 0.445 75 A N -0.171 122.453 122.820 -0.326 0.000 1.930 75 A HA -0.027 4.294 4.320 0.003 0.000 0.217 75 A C 1.998 179.429 177.584 -0.255 0.000 1.175 75 A CA 1.536 53.400 52.037 -0.288 0.000 0.627 75 A CB -0.420 18.370 19.000 -0.350 0.000 0.815 75 A HN 0.427 nan 8.150 nan 0.000 0.443 76 I N -0.353 120.013 120.570 -0.340 0.000 2.286 76 I HA -0.213 3.959 4.170 0.003 0.000 0.245 76 I C 2.594 178.588 176.117 -0.205 0.000 1.104 76 I CA 1.724 62.870 61.300 -0.257 0.000 1.397 76 I CB -1.443 36.338 38.000 -0.365 0.000 1.072 76 I HN 0.541 nan 8.210 nan 0.000 0.417 77 Q N 0.982 120.639 119.800 -0.238 0.000 2.170 77 Q HA -0.162 4.179 4.340 0.003 0.000 0.203 77 Q C 2.375 178.291 176.000 -0.139 0.000 0.976 77 Q CA 1.284 56.980 55.803 -0.178 0.000 0.858 77 Q CB 0.022 28.647 28.738 -0.188 0.000 0.907 77 Q HN 0.475 nan 8.270 nan 0.000 0.433 78 L N 0.444 121.581 121.223 -0.144 0.000 2.141 78 L HA -0.139 4.203 4.340 0.003 0.000 0.209 78 L C 2.603 179.419 176.870 -0.090 0.000 1.094 78 L CA 0.973 55.748 54.840 -0.109 0.000 0.763 78 L CB -0.375 41.617 42.059 -0.111 0.000 0.908 78 L HN 0.324 nan 8.230 nan 0.000 0.437 79 E N 0.136 120.279 120.200 -0.096 0.000 2.112 79 E HA -0.127 4.225 4.350 0.003 0.000 0.190 79 E C 2.165 178.729 176.600 -0.061 0.000 0.979 79 E CA 0.993 57.350 56.400 -0.072 0.000 0.814 79 E CB 0.281 29.939 29.700 -0.069 0.000 0.762 79 E HN 0.279 nan 8.360 nan 0.000 0.460 80 V N 0.867 120.739 119.914 -0.070 0.000 2.255 80 V HA -0.208 3.914 4.120 0.003 0.000 0.243 80 V C 2.645 178.707 176.094 -0.054 0.000 1.038 80 V CA 2.432 64.697 62.300 -0.059 0.000 1.008 80 V CB -0.690 31.092 31.823 -0.068 0.000 0.645 80 V HN 0.486 nan 8.190 nan 0.000 0.449 81 T N -3.748 110.768 114.554 -0.064 0.000 3.040 81 T HA 0.358 4.710 4.350 0.003 0.000 0.252 81 T C 1.574 176.242 174.700 -0.053 0.000 1.064 81 T CA 1.226 63.292 62.100 -0.057 0.000 1.110 81 T CB 0.927 69.755 68.868 -0.065 0.000 0.921 81 T HN 0.976 nan 8.240 nan 0.000 0.480 82 G N 0.924 109.689 108.800 -0.058 0.000 2.213 82 G HA2 -0.160 3.802 3.960 0.003 0.000 0.226 82 G HA3 -0.160 3.802 3.960 0.003 0.000 0.226 82 G C 0.184 175.048 174.900 -0.059 0.000 0.992 82 G CA 0.339 45.407 45.100 -0.053 0.000 0.632 82 G HN 1.624 nan 8.290 nan 0.000 0.511 83 V N -2.263 117.610 119.914 -0.068 0.000 3.160 83 V HA 0.907 5.029 4.120 0.003 0.000 0.310 83 V C 0.104 176.144 176.094 -0.089 0.000 1.181 83 V CA -1.029 61.228 62.300 -0.071 0.000 1.047 83 V CB 2.144 33.929 31.823 -0.063 0.000 1.068 83 V HN 0.677 nan 8.190 nan 0.000 0.441 84 V N 2.149 122.007 119.914 -0.093 0.000 2.383 84 V HA 0.403 4.525 4.120 0.003 0.000 0.275 84 V C 0.153 176.192 176.094 -0.092 0.000 1.036 84 V CA -0.440 61.797 62.300 -0.106 0.000 0.889 84 V CB 1.136 32.890 31.823 -0.116 0.000 0.985 84 V HN 0.729 nan 8.190 nan 0.000 0.459 85 V N 4.200 124.061 119.914 -0.090 0.000 2.408 85 V HA 0.171 4.293 4.120 0.003 0.000 0.267 85 V C 0.767 176.820 176.094 -0.069 0.000 1.047 85 V CA -0.282 61.973 62.300 -0.074 0.000 0.937 85 V CB 0.977 32.758 31.823 -0.070 0.000 0.999 85 V HN 0.933 nan 8.190 nan 0.000 0.472 86 T N 5.483 120.000 114.554 -0.061 0.000 2.848 86 T HA 0.181 4.532 4.350 0.003 0.000 0.283 86 T C 0.108 174.784 174.700 -0.040 0.000 0.919 86 T CA -0.357 61.712 62.100 -0.053 0.000 1.071 86 T CB -0.308 68.530 68.868 -0.050 0.000 0.912 86 T HN 0.911 nan 8.240 nan 0.000 0.570 87 D N 2.199 122.577 120.400 -0.037 0.000 2.549 87 D HA 0.444 5.086 4.640 0.003 0.000 0.270 87 D C 1.469 177.761 176.300 -0.014 0.000 1.181 87 D CA -0.851 53.134 54.000 -0.026 0.000 1.070 87 D CB 0.755 41.538 40.800 -0.028 0.000 1.154 87 D HN 0.259 nan 8.370 nan 0.000 0.602 88 A N 0.016 122.831 122.820 -0.008 0.000 1.958 88 A HA -0.201 4.120 4.320 0.003 0.000 0.221 88 A C 2.099 179.687 177.584 0.007 0.000 1.178 88 A CA 2.648 54.685 52.037 0.000 0.000 0.642 88 A CB -1.347 17.655 19.000 0.003 0.000 0.816 88 A HN 0.702 nan 8.150 nan 0.000 0.453 89 T N 0.344 114.902 114.554 0.007 0.000 2.746 89 T HA -0.061 4.291 4.350 0.003 0.000 0.267 89 T C 1.771 176.485 174.700 0.023 0.000 1.039 89 T CA 1.410 63.521 62.100 0.017 0.000 1.142 89 T CB -0.336 68.541 68.868 0.015 0.000 0.866 89 T HN 0.401 nan 8.240 nan 0.000 0.444 90 L N 0.530 121.759 121.223 0.009 0.000 2.141 90 L HA -0.046 4.296 4.340 0.003 0.000 0.209 90 L C 2.543 179.427 176.870 0.023 0.000 1.094 90 L CA 1.227 56.074 54.840 0.011 0.000 0.763 90 L CB -0.508 41.538 42.059 -0.021 0.000 0.908 90 L HN 0.273 nan 8.230 nan 0.000 0.437 91 K N -0.028 120.380 120.400 0.013 0.000 2.211 91 K HA -0.179 4.142 4.320 0.003 0.000 0.203 91 K C 1.679 178.297 176.600 0.030 0.000 1.050 91 K CA 1.458 57.754 56.287 0.016 0.000 0.945 91 K CB -0.222 32.282 32.500 0.006 0.000 0.732 91 K HN 0.209 nan 8.250 nan 0.000 0.451 92 N N 1.070 119.789 118.700 0.031 0.000 2.376 92 N HA -0.000 4.741 4.740 0.003 0.000 0.177 92 N C 1.561 177.097 175.510 0.042 0.000 1.024 92 N CA 0.355 53.423 53.050 0.029 0.000 0.893 92 N CB 0.089 38.589 38.487 0.022 0.000 0.980 92 N HN 0.043 nan 8.380 nan 0.000 0.439 93 L N -0.547 120.722 121.223 0.077 0.000 2.083 93 L HA -0.034 4.308 4.340 0.003 0.000 0.209 93 L C 2.192 179.226 176.870 0.273 0.000 1.083 93 L CA 1.358 56.293 54.840 0.160 0.000 0.752 93 L CB -0.714 41.472 42.059 0.213 0.000 0.899 93 L HN 0.334 nan 8.230 nan 0.000 0.433 94 G N -1.592 107.315 108.800 0.178 0.000 2.448 94 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 94 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 94 G C 1.777 176.762 174.900 0.143 0.000 1.135 94 G CA 0.858 46.072 45.100 0.190 0.000 0.784 94 G HN 0.358 nan 8.290 nan 0.000 0.543 95 S N -0.144 115.602 115.700 0.075 0.000 2.345 95 S HA -0.140 4.332 4.470 0.003 0.000 0.220 95 S C 2.490 177.091 174.600 0.001 0.000 1.031 95 S CA 1.668 59.888 58.200 0.033 0.000 0.996 95 S CB -0.533 62.676 63.200 0.015 0.000 0.882 95 S HN 0.300 nan 8.310 nan 0.000 0.445 96 V N 1.575 121.465 119.914 -0.040 0.000 2.392 96 V HA -0.208 3.914 4.120 0.003 0.000 0.249 96 V C 1.955 177.943 176.094 -0.178 0.000 1.059 96 V CA 2.813 65.039 62.300 -0.122 0.000 1.051 96 V CB -0.919 30.797 31.823 -0.177 0.000 0.658 96 V HN 0.719 nan 8.190 nan 0.000 0.455 97 H N -0.874 118.207 119.070 0.018 0.000 2.389 97 H HA -0.029 4.529 4.556 0.003 0.000 0.299 97 H C 2.273 177.608 175.328 0.013 0.000 1.081 97 H CA 1.822 57.880 56.048 0.017 0.000 1.345 97 H CB -0.199 29.616 29.762 0.087 0.000 1.393 97 H HN 0.373 nan 8.280 nan 0.000 0.520 98 V N 0.015 119.997 119.914 0.113 0.000 2.407 98 V HA -0.258 3.864 4.120 0.003 0.000 0.248 98 V C 2.159 178.265 176.094 0.019 0.000 1.055 98 V CA 2.074 64.416 62.300 0.071 0.000 1.049 98 V CB -0.401 31.459 31.823 0.060 0.000 0.662 98 V HN 0.428 nan 8.190 nan 0.000 0.455 99 S N -0.615 115.079 115.700 -0.009 0.000 2.402 99 S HA -0.118 4.354 4.470 0.003 0.000 0.229 99 S C 1.823 176.394 174.600 -0.048 0.000 1.021 99 S CA 0.888 59.072 58.200 -0.027 0.000 0.974 99 S CB -0.204 62.976 63.200 -0.033 0.000 0.800 99 S HN 0.441 nan 8.310 nan 0.000 0.484 100 K N 0.708 121.061 120.400 -0.078 0.000 2.487 100 K HA 0.164 4.486 4.320 0.003 0.000 0.192 100 K C 1.228 177.761 176.600 -0.112 0.000 1.027 100 K CA 0.547 56.761 56.287 -0.122 0.000 1.054 100 K CB -0.440 31.943 32.500 -0.195 0.000 0.824 100 K HN 0.465 nan 8.250 nan 0.000 0.510 101 G N 1.190 109.960 108.800 -0.051 0.000 2.149 101 G HA2 -0.228 3.734 3.960 0.003 0.000 0.235 101 G HA3 -0.228 3.734 3.960 0.003 0.000 0.235 101 G C 0.087 175.007 174.900 0.033 0.000 1.018 101 G CA 0.153 45.246 45.100 -0.011 0.000 0.728 101 G HN 0.106 nan 8.290 nan 0.000 0.508 102 V N 0.353 120.290 119.914 0.037 0.000 2.614 102 V HA 0.677 4.799 4.120 0.003 0.000 0.291 102 V C 0.899 177.182 176.094 0.315 0.000 1.049 102 V CA 0.368 62.750 62.300 0.136 0.000 1.038 102 V CB 1.322 33.202 31.823 0.095 0.000 0.980 102 V HN 1.164 nan 8.190 nan 0.000 0.481 103 A N 2.780 125.914 122.820 0.523 0.000 2.346 103 A HA 0.576 4.897 4.320 0.003 0.000 0.313 103 A C 0.769 178.539 177.584 0.311 0.000 1.140 103 A CA -0.535 51.657 52.037 0.258 0.000 0.826 103 A CB 0.777 19.802 19.000 0.042 0.000 1.332 103 A HN 0.736 nan 8.150 nan 0.000 0.457 104 D N 0.628 121.190 120.400 0.270 0.000 2.158 104 D HA -0.143 4.498 4.640 0.003 0.000 0.197 104 D C 1.830 178.319 176.300 0.315 0.000 0.995 104 D CA 2.097 56.300 54.000 0.339 0.000 0.846 104 D CB -0.169 40.708 40.800 0.127 0.000 0.941 104 D HN 0.607 nan 8.370 nan 0.000 0.456 105 A N -0.647 122.237 122.820 0.107 0.000 2.235 105 A HA -0.066 4.255 4.320 0.003 0.000 0.208 105 A C 1.536 179.126 177.584 0.011 0.000 1.172 105 A CA 0.596 52.653 52.037 0.032 0.000 0.786 105 A CB -0.651 18.307 19.000 -0.069 0.000 0.804 105 A HN 0.340 nan 8.150 nan 0.000 0.479 106 H N -1.911 117.204 119.070 0.075 0.000 2.395 106 H HA -0.033 4.525 4.556 0.003 0.000 0.299 106 H C 1.399 176.671 175.328 -0.092 0.000 1.070 106 H CA 1.584 57.608 56.048 -0.040 0.000 1.356 106 H CB -0.123 29.562 29.762 -0.129 0.000 1.401 106 H HN 0.565 nan 8.280 nan 0.000 0.524 107 F N 0.394 120.444 119.950 0.167 0.000 2.202 107 F HA -0.105 4.424 4.527 0.002 0.000 0.301 107 F C -0.673 175.224 175.800 0.162 0.000 1.082 107 F CA 0.694 58.813 58.000 0.197 0.000 1.313 107 F CB -1.329 37.794 39.000 0.204 0.000 1.024 107 F HN 0.217 nan 8.300 nan 0.000 0.495 108 P HA -0.058 nan 4.420 nan 0.000 0.222 108 P C 1.938 179.235 177.300 -0.005 0.000 1.153 108 P CA 0.894 64.040 63.100 0.076 0.000 0.798 108 P CB 0.061 31.801 31.700 0.067 0.000 0.796 109 V N 0.040 119.960 119.914 0.011 0.000 2.220 109 V HA -0.224 3.897 4.120 0.003 0.000 0.246 109 V C 2.440 178.483 176.094 -0.084 0.000 1.049 109 V CA 2.058 64.340 62.300 -0.030 0.000 1.003 109 V CB -1.398 30.430 31.823 0.008 0.000 0.634 109 V HN -0.055 nan 8.190 nan 0.000 0.444 110 V N -0.036 119.836 119.914 -0.070 0.000 2.594 110 V HA -0.276 3.845 4.120 0.003 0.000 0.253 110 V C 2.381 178.359 176.094 -0.193 0.000 1.069 110 V CA 2.242 64.513 62.300 -0.048 0.000 1.082 110 V CB -0.787 31.072 31.823 0.060 0.000 0.680 110 V HN 0.578 nan 8.190 nan 0.000 0.469 111 K N -0.002 120.125 120.400 -0.455 0.000 2.025 111 K HA -0.176 4.146 4.320 0.003 0.000 0.207 111 K C 2.175 178.535 176.600 -0.399 0.000 1.049 111 K CA 1.374 57.120 56.287 -0.902 0.000 0.933 111 K CB -0.038 32.022 32.500 -0.734 0.000 0.714 111 K HN 0.387 nan 8.250 nan 0.000 0.438 112 E N 0.377 120.447 120.200 -0.217 0.000 2.106 112 E HA -0.150 4.202 4.350 0.003 0.000 0.192 112 E C 1.921 178.460 176.600 -0.100 0.000 0.984 112 E CA 1.116 57.441 56.400 -0.125 0.000 0.806 112 E CB -0.179 29.475 29.700 -0.077 0.000 0.750 112 E HN 0.431 nan 8.360 nan 0.000 0.458 113 A N 1.241 124.000 122.820 -0.101 0.000 1.898 113 A HA -0.100 4.222 4.320 0.003 0.000 0.216 113 A C 2.323 179.962 177.584 0.091 0.000 1.181 113 A CA 0.884 52.889 52.037 -0.053 0.000 0.620 113 A CB -0.567 18.302 19.000 -0.219 0.000 0.819 113 A HN 0.148 nan 8.150 nan 0.000 0.442 114 I N -0.364 120.234 120.570 0.046 0.000 2.252 114 I HA -0.238 3.933 4.170 0.003 0.000 0.245 114 I C 2.323 178.389 176.117 -0.084 0.000 1.102 114 I CA 1.042 62.322 61.300 -0.034 0.000 1.385 114 I CB -0.278 37.523 38.000 -0.333 0.000 1.064 114 I HN 0.286 nan 8.210 nan 0.000 0.414 115 L N 0.314 121.474 121.223 -0.103 0.000 2.109 115 L HA -0.168 4.173 4.340 0.003 0.000 0.207 115 L C 2.543 179.382 176.870 -0.052 0.000 1.086 115 L CA 1.330 56.134 54.840 -0.059 0.000 0.760 115 L CB -0.474 41.587 42.059 0.004 0.000 0.910 115 L HN 0.167 nan 8.230 nan 0.000 0.437 116 K N -0.493 119.876 120.400 -0.050 0.000 2.025 116 K HA -0.119 4.202 4.320 0.003 0.000 0.207 116 K C 2.094 178.669 176.600 -0.043 0.000 1.049 116 K CA 1.807 58.059 56.287 -0.058 0.000 0.933 116 K CB -0.366 32.104 32.500 -0.050 0.000 0.714 116 K HN 0.209 nan 8.250 nan 0.000 0.438 117 T N 2.032 116.602 114.554 0.027 0.000 2.635 117 T HA -0.132 4.220 4.350 0.003 0.000 0.267 117 T C 1.799 176.466 174.700 -0.055 0.000 1.040 117 T CA 1.189 63.334 62.100 0.075 0.000 1.156 117 T CB -0.122 68.936 68.868 0.316 0.000 0.863 117 T HN 0.073 nan 8.240 nan 0.000 0.430 118 I N 1.043 121.530 120.570 -0.139 0.000 2.493 118 I HA -0.035 4.136 4.170 0.003 0.000 0.254 118 I C 2.331 178.384 176.117 -0.108 0.000 1.160 118 I CA 1.148 62.287 61.300 -0.269 0.000 1.445 118 I CB -0.881 36.727 38.000 -0.653 0.000 1.086 118 I HN 0.282 nan 8.210 nan 0.000 0.433 119 K N 1.257 121.602 120.400 -0.093 0.000 2.057 119 K HA -0.167 4.154 4.320 0.003 0.000 0.206 119 K C 1.898 178.408 176.600 -0.150 0.000 1.050 119 K CA 1.301 57.484 56.287 -0.173 0.000 0.935 119 K CB 0.169 32.444 32.500 -0.375 0.000 0.715 119 K HN 0.347 nan 8.250 nan 0.000 0.439 120 E N -0.139 119.993 120.200 -0.114 0.000 2.107 120 E HA -0.121 4.230 4.350 0.003 0.000 0.191 120 E C 1.942 178.497 176.600 -0.074 0.000 0.982 120 E CA 0.998 57.349 56.400 -0.081 0.000 0.809 120 E CB 0.168 29.842 29.700 -0.042 0.000 0.756 120 E HN 0.064 nan 8.360 nan 0.000 0.459 121 V N 1.361 121.200 119.914 -0.124 0.000 2.427 121 V HA -0.174 3.948 4.120 0.003 0.000 0.248 121 V C 2.332 178.398 176.094 -0.046 0.000 1.051 121 V CA 1.723 63.917 62.300 -0.175 0.000 1.048 121 V CB -0.103 31.523 31.823 -0.329 0.000 0.666 121 V HN 0.289 nan 8.190 nan 0.000 0.456 122 V N -2.470 117.454 119.914 0.017 0.000 3.644 122 V HA 0.539 4.660 4.120 0.003 0.000 0.267 122 V C 1.534 177.693 176.094 0.107 0.000 1.277 122 V CA 0.586 62.942 62.300 0.094 0.000 1.096 122 V CB -0.666 31.262 31.823 0.175 0.000 0.828 122 V HN 0.543 nan 8.190 nan 0.000 0.446 123 G N 1.604 110.444 108.800 0.067 0.000 2.698 123 G HA2 -0.390 3.571 3.960 0.003 0.000 0.337 123 G HA3 -0.390 3.571 3.960 0.003 0.000 0.337 123 G C 1.317 176.290 174.900 0.122 0.000 1.286 123 G CA 1.554 46.684 45.100 0.050 0.000 1.000 123 G HN 1.606 nan 8.290 nan 0.000 0.547 124 A N -0.222 122.659 122.820 0.101 0.000 2.172 124 A HA 0.159 4.481 4.320 0.003 0.000 0.216 124 A C 2.084 179.757 177.584 0.148 0.000 1.154 124 A CA 2.065 54.172 52.037 0.118 0.000 0.701 124 A CB -0.297 18.750 19.000 0.078 0.000 0.789 124 A HN 0.618 nan 8.150 nan 0.000 0.465 125 K N -1.729 118.762 120.400 0.152 0.000 2.525 125 K HA -0.053 4.268 4.320 0.003 0.000 0.192 125 K C 0.041 176.746 176.600 0.175 0.000 1.029 125 K CA -0.220 56.148 56.287 0.136 0.000 1.029 125 K CB 0.000 32.564 32.500 0.107 0.000 0.814 125 K HN 0.641 nan 8.250 nan 0.000 0.503 126 W N 2.624 123.946 121.300 0.037 0.000 2.181 126 W HA -0.029 4.633 4.660 0.002 0.000 0.335 126 W C 0.230 176.776 176.519 0.046 0.000 1.310 126 W CA 0.534 57.905 57.345 0.044 0.000 1.226 126 W CB 0.617 30.093 29.460 0.027 0.000 1.155 126 W HN -0.039 nan 8.180 nan 0.000 0.565 127 S N 2.443 117.775 115.700 -0.614 0.000 2.618 127 S HA 0.345 4.816 4.470 0.003 0.000 0.277 127 S C 0.239 174.308 174.600 -0.885 0.000 1.138 127 S CA -0.852 57.042 58.200 -0.510 0.000 0.844 127 S CB 1.963 65.029 63.200 -0.222 0.000 1.127 127 S HN 0.654 nan 8.310 nan 0.000 0.474 128 E N 0.689 120.599 120.200 -0.483 0.000 2.072 128 E HA -0.171 4.180 4.350 0.003 0.000 0.191 128 E C 1.570 177.992 176.600 -0.296 0.000 0.985 128 E CA 1.345 57.511 56.400 -0.389 0.000 0.801 128 E CB -0.184 29.428 29.700 -0.146 0.000 0.750 128 E HN 0.814 nan 8.360 nan 0.000 0.452 129 E N 0.952 121.027 120.200 -0.209 0.000 2.097 129 E HA -0.232 4.119 4.350 0.003 0.000 0.196 129 E C 1.897 178.415 176.600 -0.137 0.000 1.000 129 E CA 0.931 57.252 56.400 -0.132 0.000 0.804 129 E CB -0.104 29.541 29.700 -0.091 0.000 0.740 129 E HN 0.156 nan 8.360 nan 0.000 0.454 130 L N 0.907 122.003 121.223 -0.211 0.000 2.068 130 L HA -0.053 4.289 4.340 0.003 0.000 0.204 130 L C 2.010 178.878 176.870 -0.004 0.000 1.076 130 L CA 2.013 56.793 54.840 -0.099 0.000 0.753 130 L CB -0.813 41.155 42.059 -0.152 0.000 0.910 130 L HN 0.260 nan 8.230 nan 0.000 0.439 131 N N -1.103 117.466 118.700 -0.218 0.000 2.149 131 N HA -0.243 4.499 4.740 0.003 0.000 0.188 131 N C 1.958 177.526 175.510 0.097 0.000 1.019 131 N CA 1.454 54.530 53.050 0.043 0.000 0.857 131 N CB 0.045 38.520 38.487 -0.020 0.000 0.997 131 N HN 0.566 nan 8.380 nan 0.000 0.426 132 S N 0.232 115.926 115.700 -0.009 0.000 2.371 132 S HA 0.001 4.473 4.470 0.003 0.000 0.224 132 S C 2.161 176.788 174.600 0.045 0.000 1.029 132 S CA 1.008 59.221 58.200 0.022 0.000 0.978 132 S CB -0.344 62.844 63.200 -0.019 0.000 0.833 132 S HN 0.414 nan 8.310 nan 0.000 0.466 133 A N 0.108 122.945 122.820 0.027 0.000 1.933 133 A HA 0.002 4.324 4.320 0.003 0.000 0.218 133 A C 1.860 179.435 177.584 -0.015 0.000 1.175 133 A CA 1.306 53.335 52.037 -0.013 0.000 0.628 133 A CB -1.182 17.785 19.000 -0.055 0.000 0.814 133 A HN 0.799 nan 8.150 nan 0.000 0.444 134 W N -0.115 121.220 121.300 0.058 0.000 2.518 134 W HA 0.012 4.673 4.660 0.002 0.000 0.273 134 W C 2.483 179.063 176.519 0.102 0.000 1.247 134 W CA 1.490 58.893 57.345 0.097 0.000 1.288 134 W CB -0.310 29.221 29.460 0.119 0.000 1.107 134 W HN 0.224 nan 8.180 nan 0.000 0.586 135 T N 0.748 115.488 114.554 0.310 0.000 2.777 135 T HA -0.163 4.189 4.350 0.003 0.000 0.266 135 T C 1.752 176.552 174.700 0.167 0.000 1.040 135 T CA 1.462 63.693 62.100 0.219 0.000 1.141 135 T CB -0.346 68.618 68.868 0.159 0.000 0.868 135 T HN 0.004 nan 8.240 nan 0.000 0.444 136 I N 1.463 122.093 120.570 0.099 0.000 2.113 136 I HA -0.196 3.975 4.170 0.003 0.000 0.238 136 I C 2.995 179.131 176.117 0.033 0.000 1.070 136 I CA 1.286 62.615 61.300 0.048 0.000 1.332 136 I CB -0.616 37.386 38.000 0.003 0.000 1.044 136 I HN 0.181 nan 8.210 nan 0.000 0.402 137 A N 0.027 122.848 122.820 0.001 0.000 1.948 137 A HA -0.303 4.018 4.320 0.003 0.000 0.220 137 A C 2.314 179.919 177.584 0.034 0.000 1.177 137 A CA 1.927 53.934 52.037 -0.050 0.000 0.636 137 A CB -1.098 17.805 19.000 -0.162 0.000 0.815 137 A HN 0.578 nan 8.150 nan 0.000 0.449 138 Y N 0.514 120.845 120.300 0.051 0.000 2.243 138 Y HA -0.121 4.431 4.550 0.003 0.000 0.293 138 Y C 1.935 177.857 175.900 0.037 0.000 1.124 138 Y CA 1.748 59.888 58.100 0.066 0.000 1.159 138 Y CB -0.125 38.404 38.460 0.115 0.000 1.008 138 Y HN 0.325 nan 8.280 nan 0.000 0.527 139 D N 0.109 120.661 120.400 0.253 0.000 2.097 139 D HA -0.166 4.476 4.640 0.003 0.000 0.195 139 D C 2.038 178.328 176.300 -0.017 0.000 0.989 139 D CA 1.572 55.659 54.000 0.144 0.000 0.827 139 D CB -0.130 40.741 40.800 0.118 0.000 0.966 139 D HN 0.374 nan 8.370 nan 0.000 0.456 140 E N 0.125 120.305 120.200 -0.032 0.000 2.077 140 E HA -0.127 4.225 4.350 0.003 0.000 0.193 140 E C 2.178 178.695 176.600 -0.138 0.000 0.989 140 E CA 0.239 56.593 56.400 -0.077 0.000 0.800 140 E CB -0.387 29.270 29.700 -0.072 0.000 0.746 140 E HN 0.223 nan 8.360 nan 0.000 0.452 141 L N 0.754 121.870 121.223 -0.178 0.000 2.141 141 L HA -0.018 4.323 4.340 0.003 0.000 0.209 141 L C 2.102 178.790 176.870 -0.304 0.000 1.094 141 L CA 1.719 56.420 54.840 -0.230 0.000 0.763 141 L CB -0.586 41.328 42.059 -0.241 0.000 0.908 141 L HN 0.027 nan 8.230 nan 0.000 0.437 142 A N -0.544 122.029 122.820 -0.412 0.000 1.969 142 A HA -0.117 4.204 4.320 0.003 0.000 0.218 142 A C 2.255 179.596 177.584 -0.406 0.000 1.169 142 A CA 1.618 53.377 52.037 -0.464 0.000 0.635 142 A CB -0.737 18.016 19.000 -0.412 0.000 0.810 142 A HN 0.474 nan 8.150 nan 0.000 0.445 143 I N -0.280 120.135 120.570 -0.258 0.000 2.286 143 I HA -0.224 3.947 4.170 0.003 0.000 0.248 143 I C 2.206 178.202 176.117 -0.202 0.000 1.115 143 I CA 1.197 62.374 61.300 -0.205 0.000 1.392 143 I CB -0.165 37.759 38.000 -0.127 0.000 1.065 143 I HN 0.179 nan 8.210 nan 0.000 0.418 144 V N 0.779 120.579 119.914 -0.191 0.000 2.407 144 V HA -0.195 3.926 4.120 0.003 0.000 0.245 144 V C 2.226 178.225 176.094 -0.158 0.000 1.041 144 V CA 1.436 63.645 62.300 -0.152 0.000 1.040 144 V CB -0.295 31.452 31.823 -0.127 0.000 0.671 144 V HN 0.297 nan 8.190 nan 0.000 0.455 145 I N -0.176 120.277 120.570 -0.195 0.000 2.286 145 I HA -0.241 3.931 4.170 0.003 0.000 0.248 145 I C 2.523 178.520 176.117 -0.200 0.000 1.115 145 I CA 1.583 62.788 61.300 -0.158 0.000 1.392 145 I CB -0.354 37.575 38.000 -0.118 0.000 1.065 145 I HN 0.229 nan 8.210 nan 0.000 0.418 146 K N 0.791 120.962 120.400 -0.382 0.000 2.148 146 K HA -0.196 4.126 4.320 0.003 0.000 0.204 146 K C 2.155 178.639 176.600 -0.193 0.000 1.050 146 K CA 1.095 57.153 56.287 -0.381 0.000 0.942 146 K CB -0.012 32.159 32.500 -0.548 0.000 0.724 146 K HN 0.150 nan 8.250 nan 0.000 0.446 147 K N 0.889 121.188 120.400 -0.169 0.000 2.026 147 K HA -0.158 4.164 4.320 0.003 0.000 0.208 147 K C 1.571 178.132 176.600 -0.066 0.000 1.048 147 K CA 1.442 57.664 56.287 -0.107 0.000 0.929 147 K CB 0.175 32.616 32.500 -0.098 0.000 0.713 147 K HN -0.007 nan 8.250 nan 0.000 0.439 148 E N 0.468 120.633 120.200 -0.058 0.000 2.265 148 E HA -0.179 4.173 4.350 0.003 0.000 0.196 148 E C 1.934 178.541 176.600 0.012 0.000 0.996 148 E CA 1.084 57.473 56.400 -0.018 0.000 0.832 148 E CB -0.152 29.545 29.700 -0.005 0.000 0.756 148 E HN 0.488 nan 8.360 nan 0.000 0.491 149 M N 0.535 120.144 119.600 0.015 0.000 2.099 149 M HA -0.140 4.342 4.480 0.003 0.000 0.262 149 M C 1.561 177.880 176.300 0.033 0.000 1.067 149 M CA 1.310 56.642 55.300 0.053 0.000 1.124 149 M CB -0.134 32.508 32.600 0.071 0.000 1.353 149 M HN -0.102 nan 8.290 nan 0.000 0.410 150 D N 0.671 121.073 120.400 0.003 0.000 2.117 150 D HA -0.139 4.503 4.640 0.003 0.000 0.197 150 D C 1.420 177.720 176.300 0.001 0.000 0.987 150 D CA 1.288 55.288 54.000 -0.000 0.000 0.829 150 D CB -0.433 40.353 40.800 -0.023 0.000 0.961 150 D HN 0.275 nan 8.370 nan 0.000 0.460 151 D N -0.113 120.284 120.400 -0.004 0.000 2.221 151 D HA -0.078 4.564 4.640 0.003 0.000 0.204 151 D C 1.638 177.943 176.300 0.008 0.000 0.982 151 D CA 1.163 55.162 54.000 -0.001 0.000 0.857 151 D CB -0.144 40.651 40.800 -0.008 0.000 0.934 151 D HN 0.192 nan 8.370 nan 0.000 0.475 152 A N -0.212 122.618 122.820 0.018 0.000 2.218 152 A HA 0.500 4.822 4.320 0.003 0.000 0.209 152 A C 1.264 178.861 177.584 0.021 0.000 1.168 152 A CA 0.453 52.504 52.037 0.022 0.000 0.804 152 A CB -0.067 18.953 19.000 0.033 0.000 0.834 152 A HN 0.215 nan 8.150 nan 0.000 0.482 153 A N 0.000 122.833 122.820 0.022 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.050 52.037 0.022 0.000 0.836 153 A CB 0.000 19.016 19.000 0.027 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486