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 1xgt_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 2 V N 5.037 124.940 119.914 -0.018 0.000 2.311 2 V HA 0.401 4.521 4.120 0.000 0.000 0.275 2 V C -0.180 175.953 176.094 0.065 0.000 1.022 2 V CA -0.595 61.758 62.300 0.089 0.000 0.830 2 V CB 0.146 32.015 31.823 0.076 0.000 1.012 2 V HN 0.550 nan 8.190 nan 0.000 0.452 3 F N 2.515 122.514 119.950 0.082 0.000 2.450 3 F HA 0.520 5.047 4.527 -0.000 0.000 0.339 3 F C 1.362 177.161 175.800 -0.002 0.000 1.146 3 F CA 0.653 58.659 58.000 0.009 0.000 1.267 3 F CB 0.688 39.648 39.000 -0.066 0.000 1.178 3 F HN 0.536 nan 8.300 nan 0.000 0.585 4 G N 1.600 110.473 108.800 0.123 0.000 2.448 4 G HA2 0.252 4.212 3.960 0.000 0.000 0.285 4 G HA3 0.252 4.212 3.960 0.000 0.000 0.285 4 G C 0.704 175.517 174.900 -0.144 0.000 1.176 4 G CA -0.599 44.525 45.100 0.039 0.000 0.852 4 G HN 0.772 nan 8.290 nan 0.000 0.530 5 R N 0.550 120.905 120.500 -0.242 0.000 2.103 5 R HA -0.166 4.174 4.340 0.000 0.000 0.234 5 R C 2.418 178.550 176.300 -0.280 0.000 1.132 5 R CA 2.392 58.181 56.100 -0.518 0.000 0.925 5 R CB -0.777 29.460 30.300 -0.105 0.000 0.842 5 R HN 0.557 nan 8.270 nan 0.000 0.430 6 c N 0.774 119.314 118.600 -0.100 0.000 2.413 6 c HA -0.084 4.486 4.570 0.000 0.000 0.277 6 c C 2.609 176.677 174.090 -0.037 0.000 1.265 6 c CA 1.050 57.351 56.329 -0.047 0.000 1.752 6 c CB -0.987 41.517 42.510 -0.009 0.000 1.998 6 c HN 0.675 nan 8.230 nan 0.000 0.489 7 E N 0.437 120.632 120.200 -0.008 0.000 2.085 7 E HA -0.257 4.093 4.350 0.000 0.000 0.194 7 E C 2.030 178.686 176.600 0.095 0.000 0.994 7 E CA 1.268 57.715 56.400 0.077 0.000 0.801 7 E CB -0.207 29.571 29.700 0.130 0.000 0.743 7 E HN 0.522 nan 8.360 nan 0.000 0.453 8 L N 0.725 121.929 121.223 -0.032 0.000 2.093 8 L HA -0.009 4.331 4.340 0.000 0.000 0.208 8 L C 2.244 178.956 176.870 -0.263 0.000 1.085 8 L CA 1.947 56.582 54.840 -0.342 0.000 0.755 8 L CB -0.668 41.031 42.059 -0.600 0.000 0.904 8 L HN 0.178 nan 8.230 nan 0.000 0.435 9 A N -0.270 122.445 122.820 -0.175 0.000 1.883 9 A HA -0.170 4.150 4.320 0.000 0.000 0.217 9 A C 2.470 180.022 177.584 -0.054 0.000 1.186 9 A CA 2.040 54.024 52.037 -0.089 0.000 0.624 9 A CB -1.239 17.741 19.000 -0.032 0.000 0.822 9 A HN 0.555 nan 8.150 nan 0.000 0.444 10 A N -0.278 122.523 122.820 -0.031 0.000 1.902 10 A HA 0.155 4.475 4.320 0.000 0.000 0.217 10 A C 2.527 180.111 177.584 0.000 0.000 1.181 10 A CA 2.209 54.245 52.037 -0.002 0.000 0.623 10 A CB -1.075 17.936 19.000 0.018 0.000 0.818 10 A HN 1.093 nan 8.150 nan 0.000 0.443 11 A N -0.272 122.536 122.820 -0.019 0.000 1.865 11 A HA -0.175 4.145 4.320 0.000 0.000 0.217 11 A C 2.274 179.832 177.584 -0.043 0.000 1.191 11 A CA 1.963 53.992 52.037 -0.014 0.000 0.623 11 A CB -0.618 18.306 19.000 -0.127 0.000 0.826 11 A HN 0.535 nan 8.150 nan 0.000 0.444 12 M N -0.986 118.515 119.600 -0.164 0.000 2.213 12 M HA -0.152 4.328 4.480 0.000 0.000 0.263 12 M C 2.239 178.480 176.300 -0.097 0.000 1.062 12 M CA 1.949 57.137 55.300 -0.186 0.000 1.105 12 M CB -0.330 32.142 32.600 -0.213 0.000 1.385 12 M HN 0.492 nan 8.290 nan 0.000 0.417 13 K N 0.668 121.042 120.400 -0.043 0.000 2.057 13 K HA -0.156 4.164 4.320 0.000 0.000 0.206 13 K C 2.192 178.787 176.600 -0.009 0.000 1.050 13 K CA 1.156 57.434 56.287 -0.015 0.000 0.935 13 K CB -0.059 32.444 32.500 0.006 0.000 0.715 13 K HN 0.164 nan 8.250 nan 0.000 0.439 14 R N -0.167 120.342 120.500 0.015 0.000 2.096 14 R HA -0.149 4.191 4.340 0.000 0.000 0.235 14 R C 0.981 177.244 176.300 -0.061 0.000 1.127 14 R CA 1.763 57.862 56.100 -0.002 0.000 0.968 14 R CB -0.215 30.110 30.300 0.041 0.000 0.861 14 R HN 0.336 nan 8.270 nan 0.000 0.440 15 H N -0.903 118.093 119.070 -0.123 0.000 2.566 15 H HA 0.203 4.759 4.556 -0.000 0.000 0.280 15 H C 0.613 175.823 175.328 -0.198 0.000 1.042 15 H CA 0.717 56.669 56.048 -0.159 0.000 1.168 15 H CB 0.304 29.945 29.762 -0.201 0.000 1.340 15 H HN 0.572 nan 8.280 nan 0.000 0.597 16 G N 0.651 109.406 108.800 -0.076 0.000 2.273 16 G HA2 -0.303 3.657 3.960 0.000 0.000 0.280 16 G HA3 -0.303 3.657 3.960 0.000 0.000 0.280 16 G C 0.882 175.696 174.900 -0.143 0.000 1.047 16 G CA 0.540 45.592 45.100 -0.080 0.000 0.869 16 G HN 0.509 nan 8.290 nan 0.000 0.502 17 L N -0.746 120.331 121.223 -0.244 0.000 2.446 17 L HA 0.165 4.505 4.340 0.000 0.000 0.219 17 L C 1.315 178.138 176.870 -0.079 0.000 1.116 17 L CA 0.222 54.781 54.840 -0.469 0.000 0.844 17 L CB 0.110 41.613 42.059 -0.925 0.000 0.970 17 L HN 0.271 nan 8.230 nan 0.000 0.457 18 D N 0.760 121.187 120.400 0.046 0.000 2.346 18 D HA -0.014 4.626 4.640 0.000 0.000 0.260 18 D C 0.667 177.084 176.300 0.195 0.000 1.252 18 D CA 0.403 54.505 54.000 0.169 0.000 0.895 18 D CB 0.284 41.151 40.800 0.112 0.000 1.097 18 D HN 0.067 nan 8.370 nan 0.000 0.489 19 N N 2.738 121.602 118.700 0.273 0.000 2.925 19 N HA -0.282 4.458 4.740 0.000 0.000 0.244 19 N C -1.137 174.507 175.510 0.223 0.000 1.000 19 N CA 0.348 53.523 53.050 0.209 0.000 0.895 19 N CB -2.069 36.490 38.487 0.120 0.000 1.119 19 N HN 0.481 nan 8.380 nan 0.000 0.569 20 Y N 2.551 122.976 120.300 0.209 0.000 2.605 20 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 20 Y C 0.720 176.785 175.900 0.275 0.000 1.111 20 Y CA 0.150 58.354 58.100 0.173 0.000 1.422 20 Y CB 0.337 38.843 38.460 0.077 0.000 1.193 20 Y HN 0.128 nan 8.280 nan 0.000 0.526 21 R N 4.353 124.647 120.500 -0.343 0.000 3.405 21 R HA -0.202 4.138 4.340 0.000 0.000 0.258 21 R C 0.918 177.143 176.300 -0.125 0.000 1.030 21 R CA 0.922 56.883 56.100 -0.231 0.000 0.691 21 R CB -2.250 27.904 30.300 -0.243 0.000 1.093 21 R HN 1.431 nan 8.270 nan 0.000 0.448 22 G N -1.239 107.502 108.800 -0.099 0.000 2.147 22 G HA2 -0.358 3.602 3.960 0.000 0.000 0.244 22 G HA3 -0.358 3.602 3.960 0.000 0.000 0.244 22 G C -0.484 174.258 174.900 -0.262 0.000 1.005 22 G CA 0.461 45.447 45.100 -0.189 0.000 0.713 22 G HN 0.397 nan 8.290 nan 0.000 0.515 23 Y N 1.578 121.975 120.300 0.161 0.000 2.345 23 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 23 Y C 0.963 177.019 175.900 0.260 0.000 0.959 23 Y CA -0.659 57.533 58.100 0.153 0.000 1.204 23 Y CB 1.355 39.865 38.460 0.084 0.000 1.135 23 Y HN 0.410 nan 8.280 nan 0.000 0.477 24 S N 2.161 118.042 115.700 0.302 0.000 2.576 24 S HA 0.004 4.474 4.470 0.000 0.000 0.272 24 S C 1.274 176.075 174.600 0.336 0.000 1.352 24 S CA -0.693 57.668 58.200 0.267 0.000 1.021 24 S CB 0.802 64.114 63.200 0.187 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 3.142 124.551 121.223 0.309 0.000 2.034 25 L HA -0.037 4.303 4.340 0.000 0.000 0.217 25 L C 2.495 179.539 176.870 0.289 0.000 1.077 25 L CA 2.652 57.687 54.840 0.325 0.000 0.769 25 L CB -1.626 40.544 42.059 0.186 0.000 0.890 25 L HN 1.018 nan 8.230 nan 0.000 0.435 26 G N -0.786 108.154 108.800 0.233 0.000 2.505 26 G HA2 -0.386 3.574 3.960 0.000 0.000 0.220 26 G HA3 -0.386 3.574 3.960 0.000 0.000 0.220 26 G C 1.521 176.506 174.900 0.142 0.000 1.145 26 G CA 1.031 46.280 45.100 0.248 0.000 0.761 26 G HN 0.533 nan 8.290 nan 0.000 0.571 27 N N 0.392 119.138 118.700 0.076 0.000 2.061 27 N HA -0.149 4.591 4.740 0.000 0.000 0.193 27 N C 2.019 177.330 175.510 -0.331 0.000 1.030 27 N CA 1.649 54.644 53.050 -0.091 0.000 0.856 27 N CB -0.349 37.961 38.487 -0.295 0.000 1.023 27 N HN 0.640 nan 8.380 nan 0.000 0.424 28 W N 1.087 122.304 121.300 -0.137 0.000 2.381 28 W HA -0.009 4.651 4.660 -0.000 0.000 0.301 28 W C 2.409 178.778 176.519 -0.249 0.000 1.205 28 W CA -0.041 57.139 57.345 -0.274 0.000 1.285 28 W CB -0.914 28.390 29.460 -0.260 0.000 1.133 28 W HN -0.196 nan 8.180 nan 0.000 0.521 29 V N 0.059 119.989 119.914 0.027 0.000 2.295 29 V HA -0.365 3.755 4.120 0.000 0.000 0.246 29 V C 2.299 178.208 176.094 -0.308 0.000 1.049 29 V CA 1.839 64.107 62.300 -0.054 0.000 1.024 29 V CB -1.411 30.444 31.823 0.053 0.000 0.648 29 V HN 0.459 nan 8.190 nan 0.000 0.447 30 c N 0.503 118.715 118.600 -0.648 0.000 2.398 30 c HA -0.191 4.379 4.570 0.000 0.000 0.276 30 c C 3.110 176.936 174.090 -0.440 0.000 1.222 30 c CA 1.143 56.778 56.329 -1.156 0.000 1.746 30 c CB -1.283 40.784 42.510 -0.738 0.000 2.039 30 c HN 0.597 nan 8.230 nan 0.000 0.470 31 A N 0.240 122.932 122.820 -0.213 0.000 1.908 31 A HA 0.074 4.394 4.320 0.000 0.000 0.218 31 A C 2.479 179.948 177.584 -0.192 0.000 1.181 31 A CA 2.408 54.356 52.037 -0.148 0.000 0.627 31 A CB -1.175 17.605 19.000 -0.367 0.000 0.818 31 A HN 0.906 nan 8.150 nan 0.000 0.445 32 A N 0.377 123.084 122.820 -0.188 0.000 1.902 32 A HA -0.149 4.171 4.320 0.000 0.000 0.217 32 A C 2.048 179.493 177.584 -0.233 0.000 1.181 32 A CA 2.436 54.413 52.037 -0.100 0.000 0.623 32 A CB -0.455 18.587 19.000 0.071 0.000 0.818 32 A HN 0.583 nan 8.150 nan 0.000 0.443 33 K N -0.382 119.762 120.400 -0.426 0.000 1.991 33 K HA -0.148 4.172 4.320 0.000 0.000 0.212 33 K C 1.398 177.550 176.600 -0.747 0.000 1.049 33 K CA 2.222 57.899 56.287 -1.018 0.000 0.932 33 K CB -0.903 30.916 32.500 -1.135 0.000 0.717 33 K HN 0.311 nan 8.250 nan 0.000 0.441 34 F N 1.456 121.205 119.950 -0.334 0.000 2.293 34 F HA 0.005 4.533 4.527 0.000 0.000 0.300 34 F C 2.272 177.990 175.800 -0.136 0.000 1.086 34 F CA 1.112 58.998 58.000 -0.189 0.000 1.375 34 F CB -0.161 38.758 39.000 -0.135 0.000 1.045 34 F HN 0.151 nan 8.300 nan 0.000 0.516 35 E N -0.460 119.743 120.200 0.005 0.000 2.076 35 E HA -0.073 4.277 4.350 0.000 0.000 0.190 35 E C 1.944 178.530 176.600 -0.024 0.000 0.979 35 E CA 1.646 58.057 56.400 0.019 0.000 0.807 35 E CB -0.277 29.431 29.700 0.014 0.000 0.761 35 E HN 0.425 nan 8.360 nan 0.000 0.454 36 S N -1.232 114.410 115.700 -0.096 0.000 2.820 36 S HA 0.118 4.588 4.470 0.000 0.000 0.265 36 S C 0.322 174.827 174.600 -0.157 0.000 1.043 36 S CA -0.332 57.819 58.200 -0.082 0.000 1.245 36 S CB 0.253 63.442 63.200 -0.018 0.000 1.187 36 S HN 0.058 nan 8.310 nan 0.000 0.673 37 N N 1.397 119.880 118.700 -0.363 0.000 2.754 37 N HA -0.176 4.564 4.740 0.000 0.000 0.248 37 N C -0.791 174.463 175.510 -0.427 0.000 1.093 37 N CA 1.042 53.744 53.050 -0.579 0.000 0.699 37 N CB -1.792 36.519 38.487 -0.294 0.000 1.016 37 N HN 0.625 nan 8.380 nan 0.000 0.552 38 F N -2.916 117.016 119.950 -0.029 0.000 3.018 38 F HA -0.237 4.290 4.527 0.000 0.000 0.287 38 F C 0.685 176.552 175.800 0.111 0.000 0.813 38 F CA 0.414 58.430 58.000 0.027 0.000 1.209 38 F CB -2.282 36.764 39.000 0.076 0.000 1.321 38 F HN 0.239 nan 8.300 nan 0.000 0.477 39 N N 0.825 119.631 118.700 0.176 0.000 2.437 39 N HA 0.351 5.091 4.740 0.000 0.000 0.259 39 N C 1.109 176.702 175.510 0.138 0.000 0.983 39 N CA 0.432 53.571 53.050 0.148 0.000 0.937 39 N CB 1.224 39.753 38.487 0.070 0.000 1.122 39 N HN 0.208 nan 8.380 nan 0.000 0.499 40 T N 0.587 115.247 114.554 0.177 0.000 2.962 40 T HA -0.088 4.262 4.350 0.000 0.000 0.270 40 T C 0.839 175.606 174.700 0.111 0.000 1.088 40 T CA 1.002 63.193 62.100 0.151 0.000 1.127 40 T CB 0.004 68.983 68.868 0.185 0.000 0.883 40 T HN 0.414 nan 8.240 nan 0.000 0.493 41 Q N 0.975 120.829 119.800 0.090 0.000 2.360 41 Q HA 0.489 4.829 4.340 0.000 0.000 0.202 41 Q C 0.895 176.928 176.000 0.055 0.000 0.915 41 Q CA 0.125 55.973 55.803 0.075 0.000 0.943 41 Q CB -0.142 28.630 28.738 0.056 0.000 1.064 41 Q HN 0.740 nan 8.270 nan 0.000 0.511 42 A N 1.944 124.793 122.820 0.049 0.000 2.511 42 A HA 0.353 4.673 4.320 0.000 0.000 0.242 42 A C 0.478 178.054 177.584 -0.013 0.000 1.069 42 A CA 0.404 52.451 52.037 0.017 0.000 0.763 42 A CB 0.082 19.092 19.000 0.017 0.000 1.001 42 A HN 0.271 nan 8.150 nan 0.000 0.498 43 T N -0.352 114.163 114.554 -0.066 0.000 2.900 43 T HA 0.626 4.976 4.350 0.000 0.000 0.303 43 T C -0.963 173.650 174.700 -0.146 0.000 1.142 43 T CA -0.870 61.123 62.100 -0.179 0.000 1.007 43 T CB 1.582 70.296 68.868 -0.256 0.000 1.156 43 T HN 0.830 nan 8.240 nan 0.000 0.490 44 N N 0.373 118.964 118.700 -0.182 0.000 2.425 44 N HA 0.383 5.123 4.740 0.000 0.000 0.289 44 N C -1.120 174.325 175.510 -0.109 0.000 1.074 44 N CA -0.639 52.347 53.050 -0.107 0.000 0.905 44 N CB 1.875 40.330 38.487 -0.053 0.000 1.586 44 N HN 0.635 nan 8.380 nan 0.000 0.490 45 R N 2.092 122.546 120.500 -0.077 0.000 2.441 45 R HA 0.398 4.738 4.340 0.000 0.000 0.284 45 R C -0.269 176.014 176.300 -0.029 0.000 1.070 45 R CA -0.441 55.628 56.100 -0.052 0.000 1.047 45 R CB 0.554 30.833 30.300 -0.035 0.000 1.016 45 R HN 0.613 nan 8.270 nan 0.000 0.477 46 N N -0.148 118.542 118.700 -0.016 0.000 2.471 46 N HA 0.172 4.912 4.740 0.000 0.000 0.288 46 N C 0.552 176.058 175.510 -0.007 0.000 1.220 46 N CA -0.483 52.560 53.050 -0.012 0.000 0.893 46 N CB 1.435 39.916 38.487 -0.010 0.000 1.256 46 N HN 0.370 nan 8.380 nan 0.000 0.534 47 T N -0.148 114.401 114.554 -0.009 0.000 2.759 47 T HA -0.130 4.220 4.350 0.000 0.000 0.269 47 T C 0.506 175.206 174.700 -0.001 0.000 1.042 47 T CA 1.371 63.468 62.100 -0.006 0.000 1.140 47 T CB -0.377 68.486 68.868 -0.008 0.000 0.864 47 T HN 0.688 nan 8.240 nan 0.000 0.455 48 D N 0.261 120.660 120.400 -0.001 0.000 2.414 48 D HA 0.290 4.930 4.640 0.000 0.000 0.259 48 D C 1.422 177.731 176.300 0.015 0.000 1.269 48 D CA -0.267 53.738 54.000 0.007 0.000 1.028 48 D CB -0.179 40.625 40.800 0.007 0.000 1.093 48 D HN 0.115 nan 8.370 nan 0.000 0.545 49 G N -1.458 107.358 108.800 0.025 0.000 3.061 49 G HA2 0.119 4.079 3.960 0.000 0.000 0.208 49 G HA3 0.119 4.079 3.960 0.000 0.000 0.208 49 G C 0.534 175.464 174.900 0.050 0.000 1.175 49 G CA 0.390 45.510 45.100 0.033 0.000 0.812 49 G HN 0.606 nan 8.290 nan 0.000 0.523 50 S N -0.646 115.084 115.700 0.049 0.000 2.645 50 S HA 0.707 5.177 4.470 0.000 0.000 0.266 50 S C -0.214 174.428 174.600 0.070 0.000 1.258 50 S CA -0.309 57.938 58.200 0.078 0.000 0.990 50 S CB 1.862 65.101 63.200 0.064 0.000 0.967 50 S HN -0.021 nan 8.310 nan 0.000 0.556 51 T N 1.250 115.878 114.554 0.123 0.000 2.956 51 T HA 0.423 4.773 4.350 0.000 0.000 0.312 51 T C -1.844 172.881 174.700 0.042 0.000 1.151 51 T CA -0.770 61.331 62.100 0.001 0.000 1.024 51 T CB 1.502 70.288 68.868 -0.137 0.000 1.140 51 T HN 0.642 nan 8.240 nan 0.000 0.473 52 D N 1.668 122.020 120.400 -0.081 0.000 2.225 52 D HA 0.419 5.059 4.640 0.000 0.000 0.248 52 D C -0.871 175.377 176.300 -0.088 0.000 1.096 52 D CA 0.043 54.072 54.000 0.049 0.000 0.863 52 D CB 1.005 41.837 40.800 0.052 0.000 1.156 52 D HN 0.387 nan 8.370 nan 0.000 0.450 53 Y N 0.264 120.623 120.300 0.097 0.000 2.446 53 Y HA 0.516 5.066 4.550 -0.000 0.000 0.345 53 Y C 1.140 177.088 175.900 0.081 0.000 0.984 53 Y CA -0.472 57.678 58.100 0.082 0.000 1.058 53 Y CB 2.075 40.583 38.460 0.080 0.000 1.220 53 Y HN 0.643 nan 8.280 nan 0.000 0.455 54 G N 1.731 110.657 108.800 0.210 0.000 2.725 54 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 54 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 54 G C 0.611 175.568 174.900 0.095 0.000 1.357 54 G CA -0.161 45.025 45.100 0.143 0.000 0.866 54 G HN 0.848 nan 8.290 nan 0.000 0.548 55 I N -0.266 120.345 120.570 0.069 0.000 2.530 55 I HA -0.028 4.142 4.170 0.000 0.000 0.257 55 I C 1.841 177.958 176.117 0.001 0.000 1.179 55 I CA 1.429 62.750 61.300 0.035 0.000 1.440 55 I CB -0.132 37.865 38.000 -0.004 0.000 1.087 55 I HN 0.357 nan 8.210 nan 0.000 0.440 56 L N 0.168 121.408 121.223 0.027 0.000 3.122 56 L HA 0.188 4.528 4.340 0.000 0.000 0.274 56 L C -0.113 176.892 176.870 0.226 0.000 1.222 56 L CA -0.208 54.650 54.840 0.029 0.000 1.028 56 L CB 0.355 42.389 42.059 -0.041 0.000 1.386 56 L HN 0.157 nan 8.230 nan 0.000 0.578 57 Q N 1.369 121.277 119.800 0.181 0.000 2.437 57 Q HA -0.178 4.162 4.340 0.000 0.000 0.354 57 Q C -0.271 175.888 176.000 0.264 0.000 1.402 57 Q CA 1.072 56.996 55.803 0.201 0.000 1.020 57 Q CB -1.523 27.314 28.738 0.164 0.000 1.220 57 Q HN 0.505 nan 8.270 nan 0.000 0.368 58 I N 1.278 122.014 120.570 0.277 0.000 2.371 58 I HA 0.094 4.264 4.170 0.000 0.000 0.290 58 I C 1.221 177.557 176.117 0.365 0.000 1.028 58 I CA -0.248 61.217 61.300 0.275 0.000 1.345 58 I CB 0.689 38.818 38.000 0.216 0.000 1.407 58 I HN 0.175 nan 8.210 nan 0.000 0.501 59 N N 4.194 123.132 118.700 0.398 0.000 2.497 59 N HA -0.024 4.716 4.740 0.000 0.000 0.268 59 N C 0.968 176.676 175.510 0.329 0.000 1.171 59 N CA 0.077 53.326 53.050 0.332 0.000 0.948 59 N CB 1.224 39.828 38.487 0.196 0.000 1.069 59 N HN 0.699 nan 8.380 nan 0.000 0.460 60 S N 3.464 119.340 115.700 0.293 0.000 2.607 60 S HA 0.054 4.524 4.470 0.000 0.000 0.224 60 S C 1.512 176.197 174.600 0.142 0.000 0.969 60 S CA -0.012 58.315 58.200 0.212 0.000 0.927 60 S CB 0.139 63.494 63.200 0.258 0.000 0.772 60 S HN 0.505 nan 8.310 nan 0.000 0.533 61 R N -0.293 120.287 120.500 0.134 0.000 2.100 61 R HA 0.126 4.466 4.340 0.000 0.000 0.220 61 R C 0.669 177.157 176.300 0.312 0.000 1.091 61 R CA 1.031 57.233 56.100 0.170 0.000 0.986 61 R CB -0.171 30.189 30.300 0.099 0.000 0.888 61 R HN 0.595 nan 8.270 nan 0.000 0.444 62 W N -2.024 119.070 121.300 -0.342 0.000 3.283 62 W HA 0.175 4.835 4.660 0.000 0.000 0.235 62 W C 1.545 177.640 176.519 -0.706 0.000 1.123 62 W CA -0.619 56.323 57.345 -0.671 0.000 1.534 62 W CB -0.934 27.857 29.460 -1.116 0.000 0.839 62 W HN 0.008 nan 8.180 nan 0.000 0.734 63 W N 0.276 121.704 121.300 0.213 0.000 2.588 63 W HA 0.190 4.850 4.660 0.000 0.000 0.277 63 W C 0.970 177.523 176.519 0.056 0.000 1.221 63 W CA 0.817 58.229 57.345 0.113 0.000 1.355 63 W CB -0.505 29.012 29.460 0.095 0.000 1.083 63 W HN -0.299 nan 8.180 nan 0.000 0.581 64 c N -0.463 118.270 118.600 0.222 0.000 2.971 64 c HA 0.708 5.278 4.570 0.000 0.000 0.310 64 c C -0.606 173.494 174.090 0.017 0.000 1.285 64 c CA -1.353 55.028 56.329 0.087 0.000 1.593 64 c CB 0.980 43.502 42.510 0.021 0.000 2.076 64 c HN 0.207 nan 8.230 nan 0.000 0.472 65 N N 0.449 119.132 118.700 -0.028 0.000 2.392 65 N HA 0.533 5.273 4.740 0.000 0.000 0.283 65 N C -0.257 175.208 175.510 -0.075 0.000 1.003 65 N CA -0.178 52.852 53.050 -0.033 0.000 0.892 65 N CB 1.242 39.717 38.487 -0.020 0.000 1.193 65 N HN 0.852 nan 8.380 nan 0.000 0.487 66 D N 2.050 122.421 120.400 -0.048 0.000 2.513 66 D HA 0.200 4.840 4.640 0.000 0.000 0.222 66 D C 1.007 177.313 176.300 0.010 0.000 1.210 66 D CA -0.062 53.913 54.000 -0.041 0.000 0.825 66 D CB -0.385 40.413 40.800 -0.003 0.000 1.037 66 D HN 0.735 nan 8.370 nan 0.000 0.506 67 G N 2.179 110.983 108.800 0.006 0.000 2.200 67 G HA2 -0.381 3.579 3.960 0.000 0.000 0.267 67 G HA3 -0.381 3.579 3.960 0.000 0.000 0.267 67 G C 0.687 175.601 174.900 0.025 0.000 0.993 67 G CA 0.694 45.801 45.100 0.013 0.000 0.701 67 G HN 0.670 nan 8.290 nan 0.000 0.524 68 R N -1.296 119.227 120.500 0.039 0.000 2.559 68 R HA 0.343 4.683 4.340 0.000 0.000 0.448 68 R C -0.720 175.613 176.300 0.054 0.000 0.953 68 R CA -0.111 56.016 56.100 0.045 0.000 1.086 68 R CB -0.143 30.189 30.300 0.053 0.000 1.491 68 R HN 0.157 nan 8.270 nan 0.000 0.597 69 T N 3.505 118.090 114.554 0.051 0.000 2.840 69 T HA 0.394 4.744 4.350 0.000 0.000 0.287 69 T C -2.744 171.981 174.700 0.042 0.000 0.991 69 T CA -1.445 60.689 62.100 0.057 0.000 0.964 69 T CB 2.354 71.270 68.868 0.080 0.000 0.954 69 T HN 0.094 nan 8.240 nan 0.000 0.438 70 P HA 0.271 nan 4.420 nan 0.000 0.271 70 P C 0.799 178.119 177.300 0.033 0.000 1.220 70 P CA 0.309 63.426 63.100 0.028 0.000 0.768 70 P CB 0.626 32.341 31.700 0.025 0.000 0.848 71 G N 2.259 111.070 108.800 0.019 0.000 2.160 71 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 71 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 71 G C 0.221 175.129 174.900 0.013 0.000 1.022 71 G CA -0.079 45.029 45.100 0.014 0.000 0.741 71 G HN 0.598 nan 8.290 nan 0.000 0.508 72 S N -0.979 114.725 115.700 0.007 0.000 2.572 72 S HA 0.410 4.880 4.470 0.000 0.000 0.279 72 S C 1.448 176.005 174.600 -0.072 0.000 1.341 72 S CA 0.233 58.434 58.200 0.001 0.000 1.043 72 S CB 1.311 64.515 63.200 0.007 0.000 0.887 72 S HN 0.549 nan 8.310 nan 0.000 0.516 73 R N 1.164 121.588 120.500 -0.127 0.000 2.394 73 R HA 0.191 4.531 4.340 0.000 0.000 0.220 73 R C 0.022 176.228 176.300 -0.157 0.000 0.887 73 R CA -0.160 55.802 56.100 -0.230 0.000 1.034 73 R CB -0.113 29.888 30.300 -0.499 0.000 1.179 73 R HN 0.661 nan 8.270 nan 0.000 0.561 74 N N 1.474 120.121 118.700 -0.088 0.000 2.686 74 N HA -0.181 4.559 4.740 0.000 0.000 0.261 74 N C 0.246 175.755 175.510 -0.001 0.000 1.001 74 N CA 0.108 53.147 53.050 -0.018 0.000 0.764 74 N CB -0.611 37.868 38.487 -0.012 0.000 0.898 74 N HN 0.093 nan 8.380 nan 0.000 0.544 75 L N -0.662 120.557 121.223 -0.006 0.000 2.127 75 L HA -0.107 4.233 4.340 0.000 0.000 0.211 75 L C 2.283 179.264 176.870 0.185 0.000 1.089 75 L CA 1.411 56.293 54.840 0.070 0.000 0.757 75 L CB -0.719 41.383 42.059 0.071 0.000 0.899 75 L HN 0.624 nan 8.230 nan 0.000 0.434 76 c N -0.639 118.111 118.600 0.250 0.000 2.576 76 c HA 0.158 4.728 4.570 0.000 0.000 0.267 76 c C 1.288 175.437 174.090 0.098 0.000 1.364 76 c CA -0.458 55.981 56.329 0.184 0.000 1.723 76 c CB -1.968 40.660 42.510 0.196 0.000 1.778 76 c HN 0.751 nan 8.230 nan 0.000 0.572 77 N N 0.512 119.256 118.700 0.073 0.000 2.686 77 N HA -0.232 4.508 4.740 0.000 0.000 0.261 77 N C -0.996 174.533 175.510 0.030 0.000 1.001 77 N CA 0.548 53.620 53.050 0.037 0.000 0.764 77 N CB -0.999 37.504 38.487 0.028 0.000 0.898 77 N HN 0.552 nan 8.380 nan 0.000 0.544 78 I N 0.080 120.668 120.570 0.031 0.000 2.827 78 I HA 0.581 4.751 4.170 0.000 0.000 0.298 78 I C -2.511 173.600 176.117 -0.010 0.000 1.235 78 I CA -2.233 59.075 61.300 0.014 0.000 1.021 78 I CB 2.157 40.172 38.000 0.025 0.000 1.259 78 I HN -0.046 nan 8.210 nan 0.000 0.427 79 P HA 0.233 nan 4.420 nan 0.000 0.276 79 P C 0.337 177.570 177.300 -0.111 0.000 1.230 79 P CA -0.262 62.802 63.100 -0.059 0.000 0.776 79 P CB 0.639 32.313 31.700 -0.042 0.000 0.888 80 c N 1.177 119.643 118.600 -0.223 0.000 2.411 80 c HA -0.150 4.420 4.570 0.000 0.000 0.279 80 c C 2.673 176.555 174.090 -0.348 0.000 1.288 80 c CA 1.865 57.924 56.329 -0.450 0.000 1.764 80 c CB -1.787 40.081 42.510 -1.070 0.000 1.974 80 c HN 0.680 nan 8.230 nan 0.000 0.498 81 S N 1.842 117.423 115.700 -0.199 0.000 2.419 81 S HA -0.115 4.355 4.470 0.000 0.000 0.235 81 S C 1.889 176.481 174.600 -0.013 0.000 1.019 81 S CA 1.321 59.487 58.200 -0.055 0.000 0.982 81 S CB -0.490 62.700 63.200 -0.017 0.000 0.789 81 S HN 0.661 nan 8.310 nan 0.000 0.490 82 A N 1.637 124.439 122.820 -0.030 0.000 2.067 82 A HA 0.250 4.570 4.320 0.000 0.000 0.219 82 A C 2.064 179.657 177.584 0.015 0.000 1.158 82 A CA 0.919 52.955 52.037 -0.002 0.000 0.661 82 A CB -0.673 18.323 19.000 -0.006 0.000 0.801 82 A HN 0.589 nan 8.150 nan 0.000 0.452 83 L N -0.839 120.394 121.223 0.015 0.000 2.599 83 L HA 0.135 4.475 4.340 0.000 0.000 0.230 83 L C 1.314 178.245 176.870 0.102 0.000 1.141 83 L CA 0.112 54.987 54.840 0.057 0.000 0.877 83 L CB -0.119 41.989 42.059 0.082 0.000 1.009 83 L HN 0.341 nan 8.230 nan 0.000 0.447 84 L N -1.753 119.530 121.223 0.101 0.000 2.693 84 L HA 0.160 4.500 4.340 0.000 0.000 0.235 84 L C 1.361 178.283 176.870 0.088 0.000 1.127 84 L CA -0.119 54.793 54.840 0.119 0.000 0.914 84 L CB 0.427 42.573 42.059 0.146 0.000 1.193 84 L HN 0.092 nan 8.230 nan 0.000 0.502 85 S N -0.531 115.210 115.700 0.069 0.000 2.576 85 S HA -0.001 4.469 4.470 0.000 0.000 0.272 85 S C 1.435 176.084 174.600 0.081 0.000 1.352 85 S CA -0.115 58.121 58.200 0.061 0.000 1.021 85 S CB 1.180 64.408 63.200 0.047 0.000 0.887 85 S HN 0.205 nan 8.310 nan 0.000 0.542 86 S N 1.276 117.017 115.700 0.068 0.000 2.489 86 S HA 0.001 4.471 4.470 0.000 0.000 0.228 86 S C 0.297 174.978 174.600 0.135 0.000 0.995 86 S CA 0.511 58.757 58.200 0.076 0.000 0.934 86 S CB -0.295 62.905 63.200 -0.000 0.000 0.771 86 S HN 0.846 nan 8.310 nan 0.000 0.522 87 D N 1.477 121.935 120.400 0.097 0.000 2.313 87 D HA 0.155 4.795 4.640 0.000 0.000 0.239 87 D C 1.045 177.371 176.300 0.043 0.000 1.142 87 D CA -0.464 53.593 54.000 0.095 0.000 0.847 87 D CB 0.437 41.282 40.800 0.076 0.000 1.082 87 D HN 0.294 nan 8.370 nan 0.000 0.480 88 I N 0.816 121.356 120.570 -0.050 0.000 3.444 88 I HA -0.015 4.155 4.170 0.000 0.000 0.287 88 I C 1.130 177.097 176.117 -0.249 0.000 1.302 88 I CA -0.109 61.066 61.300 -0.209 0.000 1.368 88 I CB -0.401 37.340 38.000 -0.432 0.000 1.048 88 I HN 0.184 nan 8.210 nan 0.000 0.487 89 T N 2.163 116.667 114.554 -0.082 0.000 2.592 89 T HA -0.297 4.053 4.350 0.000 0.000 0.267 89 T C 2.152 176.853 174.700 0.002 0.000 1.060 89 T CA 2.448 64.598 62.100 0.083 0.000 1.167 89 T CB -0.399 68.559 68.868 0.151 0.000 0.863 89 T HN 0.665 nan 8.240 nan 0.000 0.431 90 A N 0.977 123.793 122.820 -0.006 0.000 1.902 90 A HA -0.107 4.213 4.320 0.000 0.000 0.217 90 A C 2.647 180.212 177.584 -0.032 0.000 1.181 90 A CA 2.121 54.152 52.037 -0.011 0.000 0.623 90 A CB -0.924 18.078 19.000 0.003 0.000 0.818 90 A HN 0.446 nan 8.150 nan 0.000 0.443 91 S N -0.637 115.032 115.700 -0.051 0.000 2.383 91 S HA -0.105 4.365 4.470 0.000 0.000 0.227 91 S C 1.892 176.422 174.600 -0.117 0.000 1.026 91 S CA 1.347 59.513 58.200 -0.056 0.000 0.981 91 S CB -0.357 62.807 63.200 -0.060 0.000 0.818 91 S HN 0.356 nan 8.310 nan 0.000 0.472 92 V N 2.563 122.367 119.914 -0.184 0.000 2.307 92 V HA -0.200 3.920 4.120 0.000 0.000 0.245 92 V C 1.885 177.831 176.094 -0.247 0.000 1.045 92 V CA 1.701 63.837 62.300 -0.273 0.000 1.024 92 V CB -0.934 30.721 31.823 -0.279 0.000 0.651 92 V HN 0.513 nan 8.190 nan 0.000 0.449 93 N N -0.745 117.866 118.700 -0.147 0.000 2.104 93 N HA -0.244 4.496 4.740 0.000 0.000 0.190 93 N C 1.927 177.379 175.510 -0.097 0.000 1.024 93 N CA 1.636 54.615 53.050 -0.119 0.000 0.853 93 N CB -0.307 38.148 38.487 -0.053 0.000 1.008 93 N HN 0.509 nan 8.380 nan 0.000 0.424 94 c N 0.856 119.417 118.600 -0.065 0.000 2.446 94 c HA 0.087 4.657 4.570 0.000 0.000 0.277 94 c C 2.908 176.948 174.090 -0.084 0.000 1.275 94 c CA 0.826 57.132 56.329 -0.039 0.000 1.727 94 c CB -1.162 41.349 42.510 0.002 0.000 2.010 94 c HN 0.469 nan 8.230 nan 0.000 0.486 95 A N 0.535 123.317 122.820 -0.063 0.000 1.865 95 A HA -0.215 4.105 4.320 0.000 0.000 0.217 95 A C 2.209 179.800 177.584 0.010 0.000 1.191 95 A CA 1.973 54.051 52.037 0.068 0.000 0.623 95 A CB -0.704 18.263 19.000 -0.055 0.000 0.826 95 A HN 0.737 nan 8.150 nan 0.000 0.444 96 K N -0.592 119.670 120.400 -0.230 0.000 2.160 96 K HA -0.203 4.117 4.320 0.000 0.000 0.206 96 K C 2.173 178.812 176.600 0.065 0.000 1.047 96 K CA 1.774 57.893 56.287 -0.280 0.000 0.930 96 K CB -0.131 31.974 32.500 -0.660 0.000 0.720 96 K HN 0.539 nan 8.250 nan 0.000 0.450 97 K N 1.037 121.443 120.400 0.011 0.000 2.116 97 K HA -0.021 4.299 4.320 0.000 0.000 0.203 97 K C 1.987 178.599 176.600 0.021 0.000 1.052 97 K CA 0.675 56.999 56.287 0.062 0.000 0.952 97 K CB 0.099 32.636 32.500 0.062 0.000 0.729 97 K HN 0.023 nan 8.250 nan 0.000 0.446 98 I N 0.404 120.869 120.570 -0.174 0.000 2.179 98 I HA -0.239 3.931 4.170 0.000 0.000 0.242 98 I C 2.160 178.208 176.117 -0.114 0.000 1.088 98 I CA 0.849 61.882 61.300 -0.444 0.000 1.357 98 I CB -0.125 37.302 38.000 -0.954 0.000 1.051 98 I HN 0.018 nan 8.210 nan 0.000 0.409 99 V N 0.011 119.981 119.914 0.093 0.000 3.078 99 V HA -0.184 3.936 4.120 0.000 0.000 0.265 99 V C 2.124 178.357 176.094 0.231 0.000 1.122 99 V CA 1.685 64.114 62.300 0.215 0.000 1.141 99 V CB -0.161 31.933 31.823 0.452 0.000 0.735 99 V HN 0.352 nan 8.190 nan 0.000 0.498 100 S N -0.438 115.387 115.700 0.209 0.000 2.607 100 S HA -0.005 4.465 4.470 0.000 0.000 0.224 100 S C 0.643 175.325 174.600 0.137 0.000 0.969 100 S CA 0.270 58.577 58.200 0.179 0.000 0.927 100 S CB -0.234 63.075 63.200 0.180 0.000 0.772 100 S HN 0.847 nan 8.310 nan 0.000 0.533 101 D N -0.013 120.469 120.400 0.137 0.000 2.383 101 D HA 0.404 5.044 4.640 0.000 0.000 0.248 101 D C 1.585 177.954 176.300 0.115 0.000 1.170 101 D CA 0.183 54.264 54.000 0.135 0.000 0.977 101 D CB 0.570 41.475 40.800 0.175 0.000 1.120 101 D HN -0.004 nan 8.370 nan 0.000 0.481 102 G N 0.846 109.707 108.800 0.103 0.000 2.485 102 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 102 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 102 G C 0.985 175.942 174.900 0.095 0.000 1.115 102 G CA 1.262 46.416 45.100 0.089 0.000 0.751 102 G HN 0.737 nan 8.290 nan 0.000 0.567 103 N N 0.009 118.769 118.700 0.100 0.000 2.268 103 N HA 0.339 5.079 4.740 0.000 0.000 0.204 103 N C 1.397 176.963 175.510 0.094 0.000 1.124 103 N CA 0.621 53.730 53.050 0.098 0.000 0.838 103 N CB 0.095 38.635 38.487 0.088 0.000 0.994 103 N HN 0.378 nan 8.380 nan 0.000 0.489 104 G N 1.823 110.688 108.800 0.108 0.000 2.629 104 G HA2 -0.426 3.535 3.960 0.000 0.000 0.335 104 G HA3 -0.426 3.535 3.960 0.000 0.000 0.335 104 G C 0.891 175.737 174.900 -0.091 0.000 1.347 104 G CA 0.885 46.050 45.100 0.107 0.000 0.979 104 G HN 0.337 nan 8.290 nan 0.000 0.534 105 M N 1.415 120.753 119.600 -0.436 0.000 2.632 105 M HA -0.018 4.462 4.480 0.000 0.000 0.256 105 M C 1.962 178.063 176.300 -0.331 0.000 1.080 105 M CA 0.719 55.575 55.300 -0.740 0.000 1.084 105 M CB -0.397 30.877 32.600 -2.209 0.000 1.439 105 M HN 0.436 nan 8.290 nan 0.000 0.509 106 N N 0.762 119.435 118.700 -0.044 0.000 2.635 106 N HA -0.055 4.685 4.740 0.000 0.000 0.191 106 N C 1.506 177.079 175.510 0.105 0.000 1.155 106 N CA 0.844 54.043 53.050 0.248 0.000 0.927 106 N CB 0.065 38.689 38.487 0.228 0.000 0.976 106 N HN 0.365 nan 8.380 nan 0.000 0.448 107 A N 0.097 122.867 122.820 -0.083 0.000 2.015 107 A HA -0.079 4.241 4.320 0.000 0.000 0.219 107 A C 0.720 178.115 177.584 -0.315 0.000 1.163 107 A CA 0.417 52.276 52.037 -0.296 0.000 0.646 107 A CB -0.140 18.462 19.000 -0.664 0.000 0.806 107 A HN 0.277 nan 8.150 nan 0.000 0.448 108 W N 0.634 121.931 121.300 -0.005 0.000 2.357 108 W HA 0.372 5.032 4.660 0.000 0.000 0.317 108 W C 0.702 177.291 176.519 0.115 0.000 1.101 108 W CA -0.872 56.495 57.345 0.038 0.000 1.380 108 W CB 0.817 30.282 29.460 0.008 0.000 1.266 108 W HN 0.007 nan 8.180 nan 0.000 0.419 109 V N 3.902 123.938 119.914 0.202 0.000 2.282 109 V HA -0.363 3.757 4.120 0.000 0.000 0.249 109 V C 2.397 178.558 176.094 0.112 0.000 1.057 109 V CA 2.757 65.134 62.300 0.127 0.000 1.032 109 V CB -1.131 30.725 31.823 0.055 0.000 0.645 109 V HN 0.692 nan 8.190 nan 0.000 0.447 110 A N -0.990 121.909 122.820 0.131 0.000 1.986 110 A HA -0.306 4.014 4.320 0.000 0.000 0.220 110 A C 1.948 179.527 177.584 -0.007 0.000 1.171 110 A CA 2.149 54.211 52.037 0.042 0.000 0.640 110 A CB -0.923 18.139 19.000 0.104 0.000 0.811 110 A HN 0.805 nan 8.150 nan 0.000 0.451 111 W N 0.742 122.023 121.300 -0.030 0.000 2.388 111 W HA -0.117 4.543 4.660 -0.000 0.000 0.294 111 W C 2.256 178.719 176.519 -0.094 0.000 1.212 111 W CA 1.648 58.937 57.345 -0.093 0.000 1.271 111 W CB -0.107 29.301 29.460 -0.086 0.000 1.126 111 W HN 0.236 nan 8.180 nan 0.000 0.535 112 R N 0.118 120.523 120.500 -0.158 0.000 2.066 112 R HA -0.113 4.227 4.340 0.000 0.000 0.232 112 R C 1.884 177.961 176.300 -0.372 0.000 1.131 112 R CA 1.887 57.759 56.100 -0.381 0.000 0.955 112 R CB -1.052 29.222 30.300 -0.043 0.000 0.851 112 R HN 0.406 nan 8.270 nan 0.000 0.432 113 N N 0.135 118.683 118.700 -0.253 0.000 2.216 113 N HA -0.095 4.645 4.740 0.000 0.000 0.183 113 N C 1.197 176.500 175.510 -0.344 0.000 1.017 113 N CA 0.739 53.641 53.050 -0.247 0.000 0.861 113 N CB 0.093 38.472 38.487 -0.181 0.000 0.986 113 N HN -0.050 nan 8.380 nan 0.000 0.428 114 R N -1.140 119.065 120.500 -0.490 0.000 2.535 114 R HA 0.330 4.670 4.340 0.000 0.000 0.323 114 R C 0.161 176.170 176.300 -0.485 0.000 0.979 114 R CA 0.049 55.762 56.100 -0.645 0.000 1.120 114 R CB 0.101 29.555 30.300 -1.411 0.000 1.306 114 R HN 0.240 nan 8.270 nan 0.000 0.540 115 c N -1.301 116.994 118.600 -0.509 0.000 2.904 115 c HA 0.267 4.837 4.570 0.000 0.000 0.524 115 c C 0.651 174.352 174.090 -0.648 0.000 1.313 115 c CA -0.695 55.371 56.329 -0.438 0.000 2.614 115 c CB 0.048 42.316 42.510 -0.404 0.000 3.335 115 c HN 0.251 nan 8.230 nan 0.000 0.519 116 K N 1.742 121.393 120.400 -1.248 0.000 2.491 116 K HA 0.309 4.629 4.320 0.000 0.000 0.279 116 K C 0.945 177.269 176.600 -0.460 0.000 1.026 116 K CA 1.373 56.959 56.287 -1.168 0.000 1.070 116 K CB -0.279 31.375 32.500 -1.410 0.000 0.887 116 K HN 0.754 nan 8.250 nan 0.000 0.481 117 G N 2.915 111.582 108.800 -0.222 0.000 2.246 117 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 117 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 117 G C -0.074 174.781 174.900 -0.075 0.000 1.055 117 G CA 0.573 45.613 45.100 -0.099 0.000 0.851 117 G HN 0.876 nan 8.290 nan 0.000 0.500 118 T N -3.566 110.960 114.554 -0.047 0.000 2.887 118 T HA 0.570 4.920 4.350 0.000 0.000 0.292 118 T C -0.337 174.397 174.700 0.057 0.000 1.087 118 T CA -0.001 62.098 62.100 -0.001 0.000 1.009 118 T CB 2.190 71.062 68.868 0.006 0.000 1.203 118 T HN 0.127 nan 8.240 nan 0.000 0.518 119 D N 1.512 121.950 120.400 0.064 0.000 2.600 119 D HA 0.128 4.768 4.640 0.000 0.000 0.226 119 D C 1.750 178.134 176.300 0.140 0.000 1.119 119 D CA -0.176 53.870 54.000 0.077 0.000 1.051 119 D CB -0.457 40.366 40.800 0.037 0.000 1.106 119 D HN 0.567 nan 8.370 nan 0.000 0.491 120 V N 0.886 120.924 119.914 0.208 0.000 2.688 120 V HA -0.245 3.875 4.120 0.000 0.000 0.256 120 V C 2.005 178.301 176.094 0.338 0.000 1.084 120 V CA 1.603 64.121 62.300 0.364 0.000 1.103 120 V CB -0.859 31.144 31.823 0.300 0.000 0.688 120 V HN 0.486 nan 8.190 nan 0.000 0.480 121 Q N 0.652 120.570 119.800 0.197 0.000 2.291 121 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 121 Q C 2.218 178.288 176.000 0.116 0.000 0.976 121 Q CA 1.486 57.382 55.803 0.156 0.000 0.875 121 Q CB -0.316 28.483 28.738 0.102 0.000 0.927 121 Q HN 0.786 nan 8.270 nan 0.000 0.450 122 A N 0.072 122.926 122.820 0.056 0.000 1.940 122 A HA -0.202 4.118 4.320 0.000 0.000 0.219 122 A C 1.427 178.928 177.584 -0.137 0.000 1.176 122 A CA 1.301 53.284 52.037 -0.089 0.000 0.631 122 A CB -1.127 17.749 19.000 -0.207 0.000 0.814 122 A HN 0.654 nan 8.150 nan 0.000 0.446 123 W N 0.234 121.574 121.300 0.067 0.000 2.374 123 W HA -0.093 4.567 4.660 0.000 0.000 0.288 123 W C 2.025 178.571 176.519 0.044 0.000 1.218 123 W CA 1.359 58.746 57.345 0.070 0.000 1.245 123 W CB -0.204 29.315 29.460 0.097 0.000 1.126 123 W HN 0.551 nan 8.180 nan 0.000 0.545 124 I N -1.926 118.777 120.570 0.221 0.000 4.070 124 I HA 0.287 4.457 4.170 0.000 0.000 0.328 124 I C 1.256 177.417 176.117 0.073 0.000 1.298 124 I CA -0.367 61.014 61.300 0.135 0.000 1.173 124 I CB -0.388 37.690 38.000 0.129 0.000 1.051 124 I HN -0.316 nan 8.210 nan 0.000 0.409 125 R N 2.426 122.957 120.500 0.053 0.000 2.457 125 R HA 0.304 4.644 4.340 0.000 0.000 0.335 125 R C 0.852 177.153 176.300 0.002 0.000 1.003 125 R CA 1.344 57.456 56.100 0.020 0.000 1.003 125 R CB -0.229 30.072 30.300 0.001 0.000 0.950 125 R HN 0.635 nan 8.270 nan 0.000 0.428 126 G N 2.741 111.546 108.800 0.009 0.000 2.705 126 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 126 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 126 G C -0.057 174.848 174.900 0.009 0.000 1.015 126 G CA -0.199 44.902 45.100 0.002 0.000 0.743 126 G HN 0.639 nan 8.290 nan 0.000 0.476 127 c N 2.833 121.443 118.600 0.017 0.000 2.605 127 c HA 0.631 5.201 4.570 0.000 0.000 0.404 127 c C 0.751 174.850 174.090 0.016 0.000 1.284 127 c CA -0.505 55.834 56.329 0.016 0.000 2.199 127 c CB 0.640 43.163 42.510 0.021 0.000 2.647 127 c HN 0.391 nan 8.230 nan 0.000 0.604 128 R N 3.462 123.969 120.500 0.013 0.000 3.570 128 R HA 0.359 4.699 4.340 0.000 0.000 0.233 128 R C -0.221 176.087 176.300 0.014 0.000 1.492 128 R CA 0.092 56.199 56.100 0.012 0.000 1.504 128 R CB -0.731 29.574 30.300 0.009 0.000 1.314 128 R HN 0.791 nan 8.270 nan 0.000 0.687 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502