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 1wtn_1_A 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 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 2 V N 4.910 124.835 119.914 0.018 0.000 2.350 2 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 2 V C -0.252 175.877 176.094 0.058 0.000 1.028 2 V CA -0.540 61.828 62.300 0.113 0.000 0.860 2 V CB 0.342 32.233 31.823 0.113 0.000 0.990 2 V HN 0.539 nan 8.190 nan 0.000 0.453 3 F N 2.635 122.606 119.950 0.034 0.000 2.410 3 F HA 0.566 5.093 4.527 -0.000 0.000 0.334 3 F C 1.295 177.022 175.800 -0.121 0.000 1.134 3 F CA 0.460 58.412 58.000 -0.079 0.000 1.227 3 F CB 0.840 39.724 39.000 -0.192 0.000 1.194 3 F HN 0.558 nan 8.300 nan 0.000 0.571 4 G N 1.699 110.519 108.800 0.034 0.000 2.537 4 G HA2 0.211 4.170 3.960 -0.000 0.000 0.273 4 G HA3 0.211 4.170 3.960 -0.000 0.000 0.273 4 G C 0.783 175.542 174.900 -0.235 0.000 1.189 4 G CA -0.580 44.503 45.100 -0.028 0.000 0.881 4 G HN 0.774 nan 8.290 nan 0.000 0.535 5 R N -0.117 120.262 120.500 -0.201 0.000 2.080 5 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 5 R C 2.306 178.522 176.300 -0.141 0.000 1.137 5 R CA 2.230 58.179 56.100 -0.250 0.000 0.943 5 R CB -0.642 29.742 30.300 0.141 0.000 0.846 5 R HN 0.531 nan 8.270 nan 0.000 0.431 6 c N 0.497 119.075 118.600 -0.036 0.000 2.450 6 c HA 0.012 4.582 4.570 -0.000 0.000 0.279 6 c C 2.503 176.587 174.090 -0.010 0.000 1.335 6 c CA 0.468 56.792 56.329 -0.008 0.000 1.749 6 c CB -0.674 41.844 42.510 0.013 0.000 1.963 6 c HN 0.648 nan 8.230 nan 0.000 0.501 7 E N 0.728 120.931 120.200 0.004 0.000 2.058 7 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 7 E C 2.044 178.711 176.600 0.112 0.000 0.997 7 E CA 1.220 57.666 56.400 0.076 0.000 0.801 7 E CB -0.178 29.585 29.700 0.105 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.450 8 L N 0.789 122.007 121.223 -0.008 0.000 2.056 8 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 8 L C 2.278 179.025 176.870 -0.205 0.000 1.078 8 L CA 2.057 56.724 54.840 -0.289 0.000 0.749 8 L CB -0.692 41.007 42.059 -0.600 0.000 0.901 8 L HN 0.176 nan 8.230 nan 0.000 0.433 9 A N -0.337 122.409 122.820 -0.122 0.000 1.883 9 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 9 A C 2.470 180.034 177.584 -0.033 0.000 1.186 9 A CA 2.113 54.120 52.037 -0.049 0.000 0.624 9 A CB -1.276 17.728 19.000 0.007 0.000 0.822 9 A HN 0.572 nan 8.150 nan 0.000 0.444 10 A N -0.263 122.548 122.820 -0.015 0.000 1.877 10 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 10 A C 2.533 180.117 177.584 -0.001 0.000 1.186 10 A CA 2.295 54.331 52.037 -0.001 0.000 0.620 10 A CB -1.089 17.919 19.000 0.013 0.000 0.822 10 A HN 1.132 nan 8.150 nan 0.000 0.443 11 A N -0.656 122.172 122.820 0.012 0.000 1.902 11 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 11 A C 2.270 179.885 177.584 0.051 0.000 1.181 11 A CA 1.871 53.942 52.037 0.056 0.000 0.623 11 A CB -0.534 18.505 19.000 0.064 0.000 0.818 11 A HN 0.538 nan 8.150 nan 0.000 0.443 12 M N -1.058 118.493 119.600 -0.081 0.000 2.175 12 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 12 M C 2.254 178.491 176.300 -0.104 0.000 1.063 12 M CA 1.847 57.063 55.300 -0.140 0.000 1.119 12 M CB -0.244 32.230 32.600 -0.209 0.000 1.377 12 M HN 0.464 nan 8.290 nan 0.000 0.415 13 K N 0.533 120.896 120.400 -0.062 0.000 2.097 13 K HA -0.132 4.187 4.320 -0.000 0.000 0.206 13 K C 1.990 178.553 176.600 -0.062 0.000 1.049 13 K CA 1.282 57.540 56.287 -0.049 0.000 0.933 13 K CB 0.061 32.549 32.500 -0.019 0.000 0.717 13 K HN 0.243 nan 8.250 nan 0.000 0.442 14 R N -0.598 119.859 120.500 -0.072 0.000 2.120 14 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 14 R C 1.553 177.705 176.300 -0.247 0.000 1.123 14 R CA 1.012 57.022 56.100 -0.150 0.000 0.975 14 R CB -0.188 30.006 30.300 -0.178 0.000 0.866 14 R HN 0.399 nan 8.270 nan 0.000 0.446 15 H N -0.806 118.182 119.070 -0.138 0.000 2.524 15 H HA 0.117 4.673 4.556 -0.000 0.000 0.280 15 H C 0.921 176.118 175.328 -0.218 0.000 1.018 15 H CA 0.779 56.722 56.048 -0.175 0.000 1.165 15 H CB 0.747 30.379 29.762 -0.215 0.000 1.411 15 H HN 0.463 nan 8.280 nan 0.000 0.569 16 G N 1.210 109.948 108.800 -0.105 0.000 2.137 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.237 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.237 16 G C 1.004 175.810 174.900 -0.157 0.000 1.002 16 G CA 0.265 45.307 45.100 -0.097 0.000 0.702 16 G HN 0.417 nan 8.290 nan 0.000 0.515 17 L N -0.221 120.837 121.223 -0.274 0.000 2.418 17 L HA 0.166 4.506 4.340 -0.000 0.000 0.218 17 L C 1.306 178.109 176.870 -0.112 0.000 1.125 17 L CA 0.284 54.841 54.840 -0.472 0.000 0.835 17 L CB 0.007 41.459 42.059 -1.012 0.000 0.953 17 L HN 0.255 nan 8.230 nan 0.000 0.454 18 D N 1.181 121.583 120.400 0.004 0.000 2.382 18 D HA -0.023 4.616 4.640 -0.000 0.000 0.259 18 D C 0.432 176.838 176.300 0.177 0.000 1.224 18 D CA 0.531 54.607 54.000 0.127 0.000 0.894 18 D CB -0.001 40.848 40.800 0.082 0.000 1.127 18 D HN 0.192 nan 8.370 nan 0.000 0.487 19 N N 1.413 120.267 118.700 0.256 0.000 2.948 19 N HA -0.310 4.430 4.740 -0.000 0.000 0.239 19 N C -0.712 174.936 175.510 0.230 0.000 0.954 19 N CA 0.243 53.417 53.050 0.206 0.000 0.941 19 N CB -1.622 36.932 38.487 0.111 0.000 1.101 19 N HN 0.472 nan 8.380 nan 0.000 0.579 20 Y N 2.537 122.964 120.300 0.211 0.000 2.650 20 Y HA 0.036 4.586 4.550 -0.000 0.000 0.331 20 Y C 0.983 177.056 175.900 0.288 0.000 1.165 20 Y CA 0.295 58.505 58.100 0.183 0.000 1.473 20 Y CB 0.365 38.879 38.460 0.090 0.000 1.224 20 Y HN 0.018 nan 8.280 nan 0.000 0.533 21 R N 3.997 124.303 120.500 -0.323 0.000 3.627 21 R HA -0.216 4.124 4.340 -0.000 0.000 0.281 21 R C 0.972 177.256 176.300 -0.027 0.000 1.140 21 R CA 1.023 57.037 56.100 -0.143 0.000 0.761 21 R CB -2.193 28.093 30.300 -0.024 0.000 1.181 21 R HN 1.450 nan 8.270 nan 0.000 0.472 22 G N -1.814 106.945 108.800 -0.069 0.000 2.157 22 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.239 22 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.239 22 G C -0.347 174.354 174.900 -0.333 0.000 0.982 22 G CA 0.312 45.281 45.100 -0.219 0.000 0.650 22 G HN 0.342 nan 8.290 nan 0.000 0.527 23 Y N 2.211 122.583 120.300 0.119 0.000 2.356 23 Y HA 0.563 5.112 4.550 -0.001 0.000 0.334 23 Y C 1.053 177.081 175.900 0.214 0.000 0.958 23 Y CA -0.418 57.731 58.100 0.083 0.000 1.196 23 Y CB 1.352 39.737 38.460 -0.125 0.000 1.137 23 Y HN 0.380 nan 8.280 nan 0.000 0.485 24 S N 2.144 117.994 115.700 0.250 0.000 2.576 24 S HA -0.008 4.462 4.470 -0.000 0.000 0.272 24 S C 1.167 175.964 174.600 0.329 0.000 1.352 24 S CA -0.686 57.661 58.200 0.245 0.000 1.021 24 S CB 0.784 64.084 63.200 0.167 0.000 0.887 24 S HN 0.763 nan 8.310 nan 0.000 0.542 25 L N 2.697 124.101 121.223 0.302 0.000 2.079 25 L HA 0.075 4.414 4.340 -0.000 0.000 0.210 25 L C 2.440 179.482 176.870 0.288 0.000 1.081 25 L CA 2.462 57.499 54.840 0.328 0.000 0.752 25 L CB -1.516 40.652 42.059 0.182 0.000 0.896 25 L HN 1.001 nan 8.230 nan 0.000 0.433 26 G N -0.821 108.120 108.800 0.234 0.000 2.450 26 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 26 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 26 G C 1.482 176.477 174.900 0.157 0.000 1.130 26 G CA 0.846 46.093 45.100 0.245 0.000 0.760 26 G HN 0.491 nan 8.290 nan 0.000 0.557 27 N N 0.306 119.078 118.700 0.121 0.000 2.104 27 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 27 N C 1.975 177.346 175.510 -0.231 0.000 1.024 27 N CA 1.383 54.439 53.050 0.010 0.000 0.853 27 N CB -0.317 38.091 38.487 -0.131 0.000 1.008 27 N HN 0.613 nan 8.380 nan 0.000 0.424 28 W N 1.078 122.298 121.300 -0.133 0.000 2.418 28 W HA -0.012 4.649 4.660 0.000 0.000 0.292 28 W C 2.359 178.728 176.519 -0.249 0.000 1.213 28 W CA 0.017 57.195 57.345 -0.279 0.000 1.283 28 W CB -0.715 28.591 29.460 -0.256 0.000 1.119 28 W HN -0.190 nan 8.180 nan 0.000 0.542 29 V N -0.419 119.522 119.914 0.046 0.000 2.358 29 V HA -0.324 3.795 4.120 -0.000 0.000 0.246 29 V C 2.188 178.104 176.094 -0.297 0.000 1.047 29 V CA 1.725 64.016 62.300 -0.016 0.000 1.035 29 V CB -1.236 30.647 31.823 0.100 0.000 0.658 29 V HN 0.414 nan 8.190 nan 0.000 0.452 30 c N 0.468 118.695 118.600 -0.621 0.000 2.429 30 c HA -0.120 4.449 4.570 -0.000 0.000 0.277 30 c C 3.110 176.859 174.090 -0.568 0.000 1.262 30 c CA 0.914 56.543 56.329 -1.168 0.000 1.733 30 c CB -1.219 40.734 42.510 -0.928 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.403 123.075 122.820 -0.245 0.000 1.883 31 A HA 0.035 4.354 4.320 -0.000 0.000 0.217 31 A C 2.484 179.946 177.584 -0.204 0.000 1.186 31 A CA 2.444 54.388 52.037 -0.155 0.000 0.624 31 A CB -1.240 17.544 19.000 -0.361 0.000 0.822 31 A HN 0.869 nan 8.150 nan 0.000 0.444 32 A N -0.248 122.451 122.820 -0.202 0.000 1.933 32 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 32 A C 2.053 179.494 177.584 -0.239 0.000 1.175 32 A CA 2.393 54.369 52.037 -0.101 0.000 0.628 32 A CB -0.416 18.619 19.000 0.057 0.000 0.814 32 A HN 0.480 nan 8.150 nan 0.000 0.444 33 K N -0.481 119.572 120.400 -0.578 0.000 2.009 33 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 33 K C 1.251 177.421 176.600 -0.718 0.000 1.049 33 K CA 1.964 57.543 56.287 -1.180 0.000 0.929 33 K CB -0.643 30.943 32.500 -1.524 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.440 34 F N 1.055 120.819 119.950 -0.311 0.000 2.569 34 F HA 0.160 4.687 4.527 -0.000 0.000 0.295 34 F C 2.051 177.796 175.800 -0.091 0.000 1.115 34 F CA 0.458 58.357 58.000 -0.168 0.000 1.450 34 F CB -0.062 38.861 39.000 -0.128 0.000 1.107 34 F HN 0.075 nan 8.300 nan 0.000 0.563 35 E N -0.192 120.048 120.200 0.067 0.000 2.076 35 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 35 E C 1.945 178.576 176.600 0.052 0.000 0.979 35 E CA 1.689 58.142 56.400 0.088 0.000 0.807 35 E CB -0.293 29.471 29.700 0.107 0.000 0.761 35 E HN 0.398 nan 8.360 nan 0.000 0.454 36 S N -0.801 114.898 115.700 -0.001 0.000 2.787 36 S HA 0.096 4.566 4.470 -0.000 0.000 0.255 36 S C 0.477 175.068 174.600 -0.015 0.000 1.051 36 S CA 0.090 58.301 58.200 0.018 0.000 1.124 36 S CB 0.238 63.472 63.200 0.056 0.000 1.104 36 S HN 0.053 nan 8.310 nan 0.000 0.623 37 N N 1.253 119.874 118.700 -0.132 0.000 2.721 37 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 37 N C -0.512 174.941 175.510 -0.094 0.000 1.072 37 N CA 0.893 53.805 53.050 -0.229 0.000 0.710 37 N CB -2.296 36.139 38.487 -0.085 0.000 0.993 37 N HN 0.555 nan 8.380 nan 0.000 0.547 38 F N -3.554 116.397 119.950 0.002 0.000 2.988 38 F HA -0.259 4.268 4.527 -0.000 0.000 0.287 38 F C 0.784 176.657 175.800 0.121 0.000 0.781 38 F CA 0.620 58.648 58.000 0.046 0.000 1.221 38 F CB -2.027 37.022 39.000 0.082 0.000 1.392 38 F HN 0.407 nan 8.300 nan 0.000 0.425 39 N N 0.807 119.646 118.700 0.232 0.000 2.425 39 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 39 N C 1.195 176.806 175.510 0.167 0.000 0.991 39 N CA 0.664 53.826 53.050 0.186 0.000 0.931 39 N CB 1.436 39.995 38.487 0.120 0.000 1.130 39 N HN 0.194 nan 8.380 nan 0.000 0.493 40 T N 0.618 115.285 114.554 0.189 0.000 3.051 40 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 40 T C 0.899 175.673 174.700 0.125 0.000 1.127 40 T CA 1.129 63.326 62.100 0.160 0.000 1.107 40 T CB 0.006 68.985 68.868 0.186 0.000 0.898 40 T HN 0.587 nan 8.240 nan 0.000 0.517 41 Q N 0.569 120.435 119.800 0.110 0.000 2.198 41 Q HA 0.514 4.854 4.340 -0.000 0.000 0.209 41 Q C 0.565 176.617 176.000 0.087 0.000 0.848 41 Q CA -0.412 55.450 55.803 0.098 0.000 0.974 41 Q CB 0.570 29.355 28.738 0.079 0.000 1.115 41 Q HN 0.647 nan 8.270 nan 0.000 0.494 42 A N 1.855 124.724 122.820 0.082 0.000 2.546 42 A HA 0.272 4.592 4.320 -0.000 0.000 0.243 42 A C 0.435 178.037 177.584 0.030 0.000 1.063 42 A CA 0.458 52.528 52.037 0.055 0.000 0.757 42 A CB 0.061 19.095 19.000 0.058 0.000 0.991 42 A HN 0.233 nan 8.150 nan 0.000 0.503 43 T N 0.279 114.822 114.554 -0.019 0.000 2.933 43 T HA 0.676 5.026 4.350 -0.000 0.000 0.305 43 T C -0.906 173.725 174.700 -0.114 0.000 1.092 43 T CA -0.940 61.086 62.100 -0.123 0.000 1.008 43 T CB 1.320 70.091 68.868 -0.162 0.000 1.102 43 T HN 0.604 nan 8.240 nan 0.000 0.469 44 N N 0.678 119.280 118.700 -0.162 0.000 2.397 44 N HA 0.443 5.183 4.740 -0.000 0.000 0.291 44 N C -0.979 174.458 175.510 -0.121 0.000 1.065 44 N CA -0.858 52.133 53.050 -0.098 0.000 0.884 44 N CB 2.094 40.553 38.487 -0.046 0.000 1.551 44 N HN 0.473 nan 8.380 nan 0.000 0.487 45 R N 1.513 121.961 120.500 -0.087 0.000 2.410 45 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 45 R C -0.355 175.917 176.300 -0.046 0.000 1.051 45 R CA -0.625 55.431 56.100 -0.074 0.000 1.021 45 R CB 0.671 30.939 30.300 -0.054 0.000 1.032 45 R HN 0.510 nan 8.270 nan 0.000 0.481 46 N N -0.150 118.525 118.700 -0.042 0.000 2.471 46 N HA 0.101 4.841 4.740 -0.000 0.000 0.288 46 N C 0.891 176.385 175.510 -0.027 0.000 1.220 46 N CA -0.311 52.723 53.050 -0.027 0.000 0.893 46 N CB 1.666 40.139 38.487 -0.023 0.000 1.256 46 N HN 0.583 nan 8.380 nan 0.000 0.534 47 T N -2.901 111.642 114.554 -0.019 0.000 2.962 47 T HA -0.140 4.209 4.350 -0.000 0.000 0.270 47 T C 0.772 175.456 174.700 -0.026 0.000 1.088 47 T CA 0.986 63.075 62.100 -0.018 0.000 1.127 47 T CB -0.232 68.630 68.868 -0.010 0.000 0.883 47 T HN 0.581 nan 8.240 nan 0.000 0.493 48 D N 0.756 121.134 120.400 -0.037 0.000 2.328 48 D HA 0.230 4.870 4.640 -0.000 0.000 0.226 48 D C 1.603 177.861 176.300 -0.069 0.000 1.066 48 D CA 0.458 54.425 54.000 -0.055 0.000 0.861 48 D CB -0.691 40.066 40.800 -0.071 0.000 0.912 48 D HN 0.590 nan 8.370 nan 0.000 0.521 49 G N 0.176 108.943 108.800 -0.055 0.000 2.176 49 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 49 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 49 G C 0.395 175.263 174.900 -0.054 0.000 0.979 49 G CA 0.432 45.502 45.100 -0.051 0.000 0.641 49 G HN 0.829 nan 8.290 nan 0.000 0.530 50 S N -0.547 115.111 115.700 -0.070 0.000 2.652 50 S HA 0.807 5.277 4.470 -0.000 0.000 0.270 50 S C -0.062 174.511 174.600 -0.045 0.000 1.243 50 S CA 0.551 58.715 58.200 -0.060 0.000 0.999 50 S CB 2.275 65.411 63.200 -0.106 0.000 0.973 50 S HN 0.666 nan 8.310 nan 0.000 0.544 51 T N 1.579 116.115 114.554 -0.029 0.000 2.893 51 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 51 T C -1.609 172.972 174.700 -0.198 0.000 1.027 51 T CA -0.745 61.245 62.100 -0.184 0.000 0.988 51 T CB 1.379 70.035 68.868 -0.352 0.000 1.043 51 T HN 0.645 nan 8.240 nan 0.000 0.461 52 D N 1.655 121.912 120.400 -0.238 0.000 2.198 52 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 52 D C -0.926 175.232 176.300 -0.238 0.000 1.079 52 D CA -0.027 53.920 54.000 -0.089 0.000 0.854 52 D CB 1.210 42.016 40.800 0.010 0.000 1.148 52 D HN 0.439 nan 8.370 nan 0.000 0.456 53 Y N 0.354 120.712 120.300 0.095 0.000 2.376 53 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 53 Y C 1.119 177.072 175.900 0.088 0.000 0.965 53 Y CA -0.237 57.912 58.100 0.081 0.000 1.078 53 Y CB 2.146 40.649 38.460 0.073 0.000 1.193 53 Y HN 0.666 nan 8.280 nan 0.000 0.452 54 G N 1.993 110.920 108.800 0.211 0.000 2.660 54 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.215 54 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.215 54 G C 0.506 175.480 174.900 0.123 0.000 1.345 54 G CA -0.098 45.099 45.100 0.161 0.000 0.877 54 G HN 0.827 nan 8.290 nan 0.000 0.549 55 I N -0.204 120.421 120.570 0.093 0.000 2.454 55 I HA 0.095 4.265 4.170 -0.000 0.000 0.254 55 I C 1.886 178.029 176.117 0.043 0.000 1.156 55 I CA 1.384 62.722 61.300 0.063 0.000 1.433 55 I CB -0.131 37.876 38.000 0.012 0.000 1.082 55 I HN 0.359 nan 8.210 nan 0.000 0.432 56 L N 0.550 121.817 121.223 0.073 0.000 2.910 56 L HA 0.211 4.551 4.340 -0.000 0.000 0.252 56 L C 0.012 177.082 176.870 0.333 0.000 1.195 56 L CA -0.179 54.730 54.840 0.116 0.000 1.003 56 L CB 0.233 42.329 42.059 0.062 0.000 1.328 56 L HN 0.169 nan 8.230 nan 0.000 0.540 57 Q N 1.097 121.041 119.800 0.240 0.000 2.443 57 Q HA -0.182 4.158 4.340 -0.000 0.000 0.337 57 Q C -0.210 175.952 176.000 0.269 0.000 1.401 57 Q CA 0.990 56.933 55.803 0.233 0.000 0.943 57 Q CB -1.597 27.271 28.738 0.215 0.000 1.177 57 Q HN 0.505 nan 8.270 nan 0.000 0.394 58 I N 1.094 121.832 120.570 0.279 0.000 2.441 58 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 58 I C 1.241 177.559 176.117 0.334 0.000 1.049 58 I CA -0.041 61.419 61.300 0.267 0.000 1.381 58 I CB 0.657 38.795 38.000 0.230 0.000 1.409 58 I HN 0.163 nan 8.210 nan 0.000 0.523 59 N N 3.867 122.802 118.700 0.390 0.000 2.499 59 N HA 0.043 4.783 4.740 -0.000 0.000 0.281 59 N C 0.834 176.519 175.510 0.292 0.000 1.098 59 N CA -0.154 53.093 53.050 0.327 0.000 0.979 59 N CB 1.394 40.072 38.487 0.319 0.000 1.121 59 N HN 0.692 nan 8.380 nan 0.000 0.466 60 S N 3.075 118.893 115.700 0.196 0.000 2.603 60 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 60 S C 1.644 176.190 174.600 -0.090 0.000 0.967 60 S CA 0.064 58.334 58.200 0.117 0.000 0.920 60 S CB 0.098 63.430 63.200 0.221 0.000 0.773 60 S HN 0.682 nan 8.310 nan 0.000 0.529 61 R N -0.068 120.266 120.500 -0.277 0.000 2.075 61 R HA 0.084 4.424 4.340 -0.000 0.000 0.226 61 R C 1.359 177.226 176.300 -0.721 0.000 1.114 61 R CA 1.541 57.263 56.100 -0.630 0.000 0.972 61 R CB -0.106 29.582 30.300 -1.020 0.000 0.869 61 R HN 0.616 nan 8.270 nan 0.000 0.437 62 W N -2.192 118.885 121.300 -0.373 0.000 2.699 62 W HA 0.180 4.840 4.660 -0.000 0.000 0.265 62 W C 1.347 177.423 176.519 -0.739 0.000 1.210 62 W CA -0.596 56.277 57.345 -0.787 0.000 1.414 62 W CB -0.069 28.513 29.460 -1.463 0.000 1.043 62 W HN 0.047 nan 8.180 nan 0.000 0.599 63 W N -0.522 120.890 121.300 0.188 0.000 2.798 63 W HA 0.193 4.853 4.660 -0.001 0.000 0.260 63 W C 0.816 177.374 176.519 0.065 0.000 1.165 63 W CA 0.018 57.436 57.345 0.123 0.000 1.501 63 W CB -0.375 29.152 29.460 0.111 0.000 1.023 63 W HN -0.350 nan 8.180 nan 0.000 0.615 64 c N 0.158 118.901 118.600 0.238 0.000 2.667 64 c HA 0.660 5.230 4.570 -0.000 0.000 0.323 64 c C -0.345 173.760 174.090 0.024 0.000 1.214 64 c CA -1.213 55.178 56.329 0.104 0.000 1.721 64 c CB 0.954 43.499 42.510 0.058 0.000 2.275 64 c HN 0.202 nan 8.230 nan 0.000 0.491 65 N N 1.200 119.888 118.700 -0.020 0.000 2.437 65 N HA 0.349 5.088 4.740 -0.000 0.000 0.259 65 N C 0.103 175.566 175.510 -0.079 0.000 0.983 65 N CA -0.136 52.890 53.050 -0.040 0.000 0.937 65 N CB 0.963 39.432 38.487 -0.030 0.000 1.122 65 N HN 0.872 nan 8.380 nan 0.000 0.499 66 D N 2.174 122.537 120.400 -0.062 0.000 2.398 66 D HA 0.191 4.831 4.640 -0.000 0.000 0.210 66 D C 1.095 177.383 176.300 -0.020 0.000 1.094 66 D CA 0.245 54.204 54.000 -0.068 0.000 0.839 66 D CB -0.349 40.447 40.800 -0.007 0.000 0.963 66 D HN 0.666 nan 8.370 nan 0.000 0.506 67 G N 1.960 110.747 108.800 -0.022 0.000 2.184 67 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 67 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 67 G C 0.972 175.867 174.900 -0.009 0.000 0.975 67 G CA 0.523 45.613 45.100 -0.016 0.000 0.642 67 G HN 0.641 nan 8.290 nan 0.000 0.536 68 R N -0.943 119.556 120.500 -0.001 0.000 2.566 68 R HA 0.366 4.706 4.340 -0.000 0.000 0.388 68 R C -0.306 175.986 176.300 -0.013 0.000 0.989 68 R CA 0.274 56.374 56.100 -0.001 0.000 1.164 68 R CB 0.181 30.491 30.300 0.017 0.000 1.459 68 R HN 0.192 nan 8.270 nan 0.000 0.553 69 T N 3.598 118.135 114.554 -0.028 0.000 2.756 69 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 69 T C -2.587 172.059 174.700 -0.089 0.000 0.985 69 T CA -1.592 60.472 62.100 -0.061 0.000 0.955 69 T CB 1.878 70.704 68.868 -0.070 0.000 0.930 69 T HN 0.010 nan 8.240 nan 0.000 0.451 70 P HA 0.316 nan 4.420 nan 0.000 0.268 70 P C 1.003 178.215 177.300 -0.146 0.000 1.204 70 P CA 0.441 63.483 63.100 -0.098 0.000 0.768 70 P CB 0.375 32.027 31.700 -0.081 0.000 0.842 71 G N 1.550 110.272 108.800 -0.130 0.000 2.143 71 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 71 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 71 G C 0.437 175.211 174.900 -0.209 0.000 0.991 71 G CA 0.172 45.175 45.100 -0.161 0.000 0.689 71 G HN 0.791 nan 8.290 nan 0.000 0.522 72 S N -0.281 115.315 115.700 -0.173 0.000 2.546 72 S HA 0.382 4.851 4.470 -0.000 0.000 0.290 72 S C 1.718 176.247 174.600 -0.118 0.000 1.290 72 S CA 0.373 58.471 58.200 -0.169 0.000 1.069 72 S CB 0.473 63.609 63.200 -0.106 0.000 0.846 72 S HN 0.366 nan 8.310 nan 0.000 0.495 73 R N 2.944 123.376 120.500 -0.113 0.000 2.254 73 R HA 0.170 4.510 4.340 -0.000 0.000 0.193 73 R C 0.531 176.816 176.300 -0.025 0.000 0.929 73 R CA 0.196 56.271 56.100 -0.042 0.000 1.038 73 R CB -1.412 28.897 30.300 0.015 0.000 1.009 73 R HN 0.853 nan 8.270 nan 0.000 0.512 74 N N 1.341 120.026 118.700 -0.024 0.000 2.705 74 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 74 N C 0.298 175.850 175.510 0.070 0.000 1.008 74 N CA 0.193 53.260 53.050 0.028 0.000 0.742 74 N CB -1.172 37.323 38.487 0.014 0.000 0.906 74 N HN 0.268 nan 8.380 nan 0.000 0.541 75 L N -1.426 119.856 121.223 0.098 0.000 2.291 75 L HA -0.086 4.253 4.340 -0.000 0.000 0.214 75 L C 1.988 179.010 176.870 0.253 0.000 1.120 75 L CA 0.927 55.865 54.840 0.163 0.000 0.799 75 L CB -0.143 42.000 42.059 0.139 0.000 0.925 75 L HN 0.474 nan 8.230 nan 0.000 0.446 76 c N -0.468 118.306 118.600 0.291 0.000 2.618 76 c HA 0.111 4.681 4.570 -0.000 0.000 0.264 76 c C 1.296 175.454 174.090 0.115 0.000 1.334 76 c CA -0.396 56.055 56.329 0.202 0.000 1.731 76 c CB -1.472 41.160 42.510 0.202 0.000 1.852 76 c HN 0.733 nan 8.230 nan 0.000 0.566 77 N N 0.219 118.977 118.700 0.097 0.000 2.708 77 N HA -0.217 4.522 4.740 -0.000 0.000 0.255 77 N C -1.055 174.478 175.510 0.039 0.000 1.046 77 N CA 0.563 53.646 53.050 0.056 0.000 0.715 77 N CB -1.148 37.368 38.487 0.048 0.000 0.895 77 N HN 0.573 nan 8.380 nan 0.000 0.545 78 I N 0.130 120.721 120.570 0.035 0.000 2.722 78 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 78 I C -2.443 173.667 176.117 -0.012 0.000 1.267 78 I CA -1.900 59.408 61.300 0.012 0.000 1.036 78 I CB 2.013 40.025 38.000 0.019 0.000 1.281 78 I HN -0.072 nan 8.210 nan 0.000 0.423 79 P HA 0.148 nan 4.420 nan 0.000 0.268 79 P C 0.526 177.750 177.300 -0.127 0.000 1.205 79 P CA -0.104 62.952 63.100 -0.074 0.000 0.771 79 P CB 0.503 32.164 31.700 -0.064 0.000 0.858 80 c N 1.242 119.699 118.600 -0.239 0.000 2.419 80 c HA -0.125 4.444 4.570 -0.000 0.000 0.281 80 c C 2.790 176.630 174.090 -0.417 0.000 1.336 80 c CA 1.622 57.676 56.329 -0.459 0.000 1.770 80 c CB -1.834 40.032 42.510 -1.072 0.000 1.929 80 c HN 0.707 nan 8.230 nan 0.000 0.509 81 S N 1.856 117.393 115.700 -0.272 0.000 2.419 81 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 81 S C 1.876 176.435 174.600 -0.068 0.000 1.016 81 S CA 1.352 59.469 58.200 -0.137 0.000 0.974 81 S CB -0.423 62.729 63.200 -0.079 0.000 0.786 81 S HN 0.631 nan 8.310 nan 0.000 0.492 82 A N 1.579 124.359 122.820 -0.067 0.000 2.067 82 A HA 0.300 4.619 4.320 -0.000 0.000 0.219 82 A C 2.081 179.655 177.584 -0.015 0.000 1.158 82 A CA 0.860 52.878 52.037 -0.031 0.000 0.661 82 A CB -0.654 18.329 19.000 -0.029 0.000 0.801 82 A HN 0.602 nan 8.150 nan 0.000 0.452 83 L N -0.768 120.443 121.223 -0.019 0.000 2.599 83 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 83 L C 1.077 177.988 176.870 0.069 0.000 1.141 83 L CA 0.154 55.010 54.840 0.026 0.000 0.877 83 L CB -0.202 41.888 42.059 0.052 0.000 1.009 83 L HN 0.325 nan 8.230 nan 0.000 0.447 84 L N -1.319 119.942 121.223 0.063 0.000 2.769 84 L HA 0.166 4.506 4.340 -0.000 0.000 0.240 84 L C 1.224 178.135 176.870 0.067 0.000 1.163 84 L CA -0.161 54.733 54.840 0.091 0.000 0.962 84 L CB 0.347 42.471 42.059 0.108 0.000 1.258 84 L HN 0.083 nan 8.230 nan 0.000 0.513 85 S N -0.724 115.005 115.700 0.049 0.000 2.584 85 S HA 0.055 4.524 4.470 -0.000 0.000 0.270 85 S C 1.422 176.063 174.600 0.069 0.000 1.346 85 S CA -0.248 57.979 58.200 0.045 0.000 1.018 85 S CB 1.286 64.503 63.200 0.028 0.000 0.899 85 S HN 0.223 nan 8.310 nan 0.000 0.542 86 S N 1.480 117.217 115.700 0.063 0.000 2.489 86 S HA 0.009 4.478 4.470 -0.000 0.000 0.228 86 S C 0.459 175.138 174.600 0.131 0.000 0.995 86 S CA 0.239 58.490 58.200 0.084 0.000 0.934 86 S CB -0.207 63.002 63.200 0.015 0.000 0.771 86 S HN 0.799 nan 8.310 nan 0.000 0.522 87 D N 1.678 122.132 120.400 0.089 0.000 2.277 87 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 87 D C 0.997 177.316 176.300 0.031 0.000 1.134 87 D CA -0.366 53.685 54.000 0.086 0.000 0.863 87 D CB 0.846 41.678 40.800 0.053 0.000 1.143 87 D HN 0.297 nan 8.370 nan 0.000 0.458 88 I N 0.916 121.469 120.570 -0.028 0.000 3.684 88 I HA -0.011 4.159 4.170 -0.000 0.000 0.304 88 I C 1.269 177.197 176.117 -0.314 0.000 1.278 88 I CA -0.210 60.985 61.300 -0.174 0.000 1.272 88 I CB -0.106 37.716 38.000 -0.296 0.000 1.029 88 I HN 0.106 nan 8.210 nan 0.000 0.458 89 T N 1.947 116.322 114.554 -0.298 0.000 2.635 89 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 89 T C 2.171 176.754 174.700 -0.195 0.000 1.040 89 T CA 2.094 64.002 62.100 -0.319 0.000 1.156 89 T CB -0.292 68.542 68.868 -0.057 0.000 0.863 89 T HN 0.629 nan 8.240 nan 0.000 0.430 90 A N 1.158 123.912 122.820 -0.110 0.000 1.933 90 A HA -0.079 4.240 4.320 -0.000 0.000 0.218 90 A C 2.632 180.168 177.584 -0.081 0.000 1.175 90 A CA 1.910 53.905 52.037 -0.071 0.000 0.628 90 A CB -0.840 18.139 19.000 -0.036 0.000 0.814 90 A HN 0.434 nan 8.150 nan 0.000 0.444 91 S N -0.488 115.154 115.700 -0.095 0.000 2.368 91 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 91 S C 1.912 176.426 174.600 -0.143 0.000 1.030 91 S CA 1.431 59.583 58.200 -0.080 0.000 0.999 91 S CB -0.435 62.724 63.200 -0.068 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.980 122.741 119.914 -0.253 0.000 2.343 92 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 92 V C 2.122 178.043 176.094 -0.288 0.000 1.051 92 V CA 1.581 63.673 62.300 -0.346 0.000 1.036 92 V CB -0.783 30.761 31.823 -0.465 0.000 0.654 92 V HN 0.420 nan 8.190 nan 0.000 0.451 93 N N -0.605 117.973 118.700 -0.205 0.000 2.166 93 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 93 N C 1.850 177.294 175.510 -0.109 0.000 1.019 93 N CA 1.747 54.708 53.050 -0.148 0.000 0.856 93 N CB -0.829 37.607 38.487 -0.085 0.000 0.993 93 N HN 0.572 nan 8.380 nan 0.000 0.426 94 c N 0.918 119.471 118.600 -0.079 0.000 2.466 94 c HA 0.178 4.748 4.570 -0.000 0.000 0.278 94 c C 2.755 176.788 174.090 -0.096 0.000 1.288 94 c CA 0.908 57.208 56.329 -0.049 0.000 1.722 94 c CB -1.204 41.307 42.510 0.003 0.000 2.017 94 c HN 0.459 nan 8.230 nan 0.000 0.488 95 A N 0.445 123.229 122.820 -0.059 0.000 1.940 95 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 95 A C 2.198 179.797 177.584 0.026 0.000 1.176 95 A CA 1.905 53.989 52.037 0.078 0.000 0.631 95 A CB -0.596 18.439 19.000 0.058 0.000 0.814 95 A HN 0.772 nan 8.150 nan 0.000 0.446 96 K N -0.199 120.103 120.400 -0.162 0.000 2.097 96 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 96 K C 2.039 178.679 176.600 0.066 0.000 1.049 96 K CA 1.645 57.841 56.287 -0.152 0.000 0.933 96 K CB -0.157 32.085 32.500 -0.430 0.000 0.717 96 K HN 0.471 nan 8.250 nan 0.000 0.442 97 K N 0.711 121.103 120.400 -0.013 0.000 2.057 97 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 97 K C 2.113 178.647 176.600 -0.109 0.000 1.050 97 K CA 1.201 57.490 56.287 0.004 0.000 0.935 97 K CB -0.148 32.371 32.500 0.031 0.000 0.715 97 K HN 0.092 nan 8.250 nan 0.000 0.439 98 I N 0.954 121.298 120.570 -0.377 0.000 2.163 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 98 I C 2.060 178.021 176.117 -0.261 0.000 1.085 98 I CA 1.179 62.043 61.300 -0.727 0.000 1.347 98 I CB -0.270 37.094 38.000 -1.061 0.000 1.044 98 I HN -0.067 nan 8.210 nan 0.000 0.408 99 V N -0.428 119.494 119.914 0.013 0.000 2.970 99 V HA -0.130 3.990 4.120 -0.000 0.000 0.260 99 V C 2.141 178.318 176.094 0.138 0.000 1.100 99 V CA 1.495 63.872 62.300 0.129 0.000 1.122 99 V CB -0.317 31.712 31.823 0.343 0.000 0.721 99 V HN 0.329 nan 8.190 nan 0.000 0.483 100 S N -0.218 115.564 115.700 0.137 0.000 2.501 100 S HA -0.080 4.390 4.470 -0.000 0.000 0.220 100 S C 1.657 176.304 174.600 0.080 0.000 0.997 100 S CA 0.761 59.028 58.200 0.112 0.000 0.919 100 S CB -0.111 63.169 63.200 0.133 0.000 0.778 100 S HN 0.704 nan 8.310 nan 0.000 0.523 101 D N 1.313 121.757 120.400 0.074 0.000 2.106 101 D HA -0.068 4.572 4.640 -0.000 0.000 0.191 101 D C 1.502 177.838 176.300 0.061 0.000 0.997 101 D CA 2.058 56.119 54.000 0.102 0.000 0.834 101 D CB -0.191 40.723 40.800 0.190 0.000 0.956 101 D HN 0.421 nan 8.370 nan 0.000 0.448 102 G N -1.164 107.662 108.800 0.043 0.000 4.262 102 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.140 102 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.140 102 G C 0.418 175.340 174.900 0.036 0.000 1.200 102 G CA -0.005 45.114 45.100 0.032 0.000 1.048 102 G HN 0.250 nan 8.290 nan 0.000 0.358 103 N N 1.681 120.391 118.700 0.017 0.000 2.530 103 N HA 0.305 5.045 4.740 -0.000 0.000 0.216 103 N C 1.393 176.917 175.510 0.023 0.000 1.315 103 N CA 0.749 53.813 53.050 0.022 0.000 0.858 103 N CB -0.209 38.277 38.487 -0.002 0.000 1.138 103 N HN 0.793 nan 8.380 nan 0.000 0.473 104 G N 1.191 110.017 108.800 0.044 0.000 2.596 104 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.295 104 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.295 104 G C 0.521 175.275 174.900 -0.244 0.000 1.240 104 G CA 0.226 45.346 45.100 0.035 0.000 0.985 104 G HN 0.361 nan 8.290 nan 0.000 0.555 105 M N 1.628 120.831 119.600 -0.663 0.000 2.563 105 M HA 0.104 4.583 4.480 -0.000 0.000 0.231 105 M C 1.796 177.916 176.300 -0.300 0.000 1.136 105 M CA 0.091 54.903 55.300 -0.813 0.000 1.026 105 M CB -0.191 31.066 32.600 -2.239 0.000 1.597 105 M HN 0.439 nan 8.290 nan 0.000 0.495 106 N N 1.201 119.874 118.700 -0.046 0.000 2.520 106 N HA -0.059 4.681 4.740 -0.000 0.000 0.185 106 N C 1.637 177.169 175.510 0.038 0.000 1.068 106 N CA 0.891 54.038 53.050 0.160 0.000 0.911 106 N CB 0.026 38.599 38.487 0.144 0.000 0.961 106 N HN 0.367 nan 8.380 nan 0.000 0.446 107 A N 0.209 122.926 122.820 -0.172 0.000 2.019 107 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 107 A C 0.641 177.997 177.584 -0.380 0.000 1.164 107 A CA 0.572 52.383 52.037 -0.376 0.000 0.644 107 A CB -0.243 18.267 19.000 -0.816 0.000 0.805 107 A HN 0.281 nan 8.150 nan 0.000 0.449 108 W N -0.094 121.206 121.300 0.000 0.000 2.311 108 W HA 0.358 5.017 4.660 -0.001 0.000 0.317 108 W C 1.090 177.694 176.519 0.141 0.000 1.065 108 W CA -0.841 56.537 57.345 0.054 0.000 1.364 108 W CB 0.929 30.383 29.460 -0.009 0.000 1.233 108 W HN 0.044 nan 8.180 nan 0.000 0.409 109 V N 4.824 124.884 119.914 0.244 0.000 2.332 109 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 109 V C 2.049 178.241 176.094 0.163 0.000 1.055 109 V CA 3.007 65.410 62.300 0.172 0.000 1.038 109 V CB -0.338 31.549 31.823 0.107 0.000 0.651 109 V HN 0.596 nan 8.190 nan 0.000 0.450 110 A N -1.416 121.520 122.820 0.192 0.000 1.969 110 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 110 A C 1.924 179.596 177.584 0.146 0.000 1.169 110 A CA 1.704 53.819 52.037 0.130 0.000 0.635 110 A CB -1.001 18.100 19.000 0.167 0.000 0.810 110 A HN 0.857 nan 8.150 nan 0.000 0.445 111 W N 0.942 122.281 121.300 0.064 0.000 2.355 111 W HA -0.179 4.481 4.660 -0.000 0.000 0.309 111 W C 2.323 178.846 176.519 0.007 0.000 1.206 111 W CA 2.004 59.352 57.345 0.007 0.000 1.284 111 W CB -0.128 29.302 29.460 -0.049 0.000 1.145 111 W HN 0.227 nan 8.180 nan 0.000 0.502 112 R N -0.146 120.430 120.500 0.127 0.000 2.096 112 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 112 R C 1.788 177.948 176.300 -0.233 0.000 1.127 112 R CA 1.614 57.642 56.100 -0.120 0.000 0.968 112 R CB -0.724 29.645 30.300 0.115 0.000 0.861 112 R HN 0.256 nan 8.270 nan 0.000 0.440 113 N N 0.209 118.826 118.700 -0.138 0.000 2.368 113 N HA -0.022 4.718 4.740 -0.000 0.000 0.176 113 N C 1.319 176.699 175.510 -0.215 0.000 1.021 113 N CA 0.971 53.930 53.050 -0.151 0.000 0.888 113 N CB 0.197 38.622 38.487 -0.102 0.000 0.995 113 N HN 0.218 nan 8.380 nan 0.000 0.437 114 R N -1.389 118.955 120.500 -0.261 0.000 2.419 114 R HA 0.329 4.669 4.340 -0.000 0.000 0.235 114 R C 1.001 177.189 176.300 -0.187 0.000 0.899 114 R CA 0.011 55.918 56.100 -0.322 0.000 1.048 114 R CB 0.536 30.431 30.300 -0.675 0.000 1.182 114 R HN 0.141 nan 8.270 nan 0.000 0.544 115 c N 0.290 118.724 118.600 -0.276 0.000 2.426 115 c HA 0.183 4.753 4.570 -0.000 0.000 0.436 115 c C 0.997 174.823 174.090 -0.440 0.000 1.380 115 c CA -0.447 55.722 56.329 -0.267 0.000 2.446 115 c CB 0.051 42.361 42.510 -0.332 0.000 2.794 115 c HN 0.258 nan 8.230 nan 0.000 0.559 116 K N 1.132 120.987 120.400 -0.909 0.000 2.484 116 K HA 0.325 4.645 4.320 -0.000 0.000 0.280 116 K C 1.076 177.482 176.600 -0.323 0.000 1.013 116 K CA 1.320 57.154 56.287 -0.755 0.000 1.029 116 K CB -0.116 31.747 32.500 -1.061 0.000 0.902 116 K HN 0.684 nan 8.250 nan 0.000 0.481 117 G N 2.236 110.938 108.800 -0.164 0.000 2.175 117 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 117 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 117 G C 0.092 174.968 174.900 -0.040 0.000 0.982 117 G CA 0.458 45.508 45.100 -0.083 0.000 0.641 117 G HN 0.875 nan 8.290 nan 0.000 0.527 118 T N -2.076 112.465 114.554 -0.021 0.000 2.949 118 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 118 T C -0.441 174.305 174.700 0.076 0.000 1.034 118 T CA 0.151 62.273 62.100 0.037 0.000 1.018 118 T CB 2.277 71.194 68.868 0.082 0.000 1.135 118 T HN 0.084 nan 8.240 nan 0.000 0.532 119 D N 1.504 121.954 120.400 0.083 0.000 2.416 119 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 119 D C 1.525 177.925 176.300 0.167 0.000 1.250 119 D CA -0.498 53.559 54.000 0.095 0.000 0.967 119 D CB 0.067 40.900 40.800 0.055 0.000 1.059 119 D HN 0.519 nan 8.370 nan 0.000 0.512 120 V N 1.553 121.600 119.914 0.223 0.000 3.217 120 V HA -0.078 4.042 4.120 -0.000 0.000 0.264 120 V C 1.784 178.089 176.094 0.352 0.000 1.135 120 V CA 0.712 63.240 62.300 0.379 0.000 1.142 120 V CB -0.415 31.590 31.823 0.304 0.000 0.754 120 V HN 0.230 nan 8.190 nan 0.000 0.484 121 Q N 1.227 121.152 119.800 0.209 0.000 2.364 121 Q HA 0.198 4.538 4.340 -0.000 0.000 0.207 121 Q C 2.268 178.344 176.000 0.126 0.000 0.970 121 Q CA 1.459 57.361 55.803 0.165 0.000 0.888 121 Q CB -0.750 28.055 28.738 0.113 0.000 0.951 121 Q HN 0.770 nan 8.270 nan 0.000 0.469 122 A N -1.026 121.838 122.820 0.073 0.000 2.024 122 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 122 A C 1.470 178.986 177.584 -0.113 0.000 1.164 122 A CA 1.063 53.062 52.037 -0.062 0.000 0.643 122 A CB -0.927 17.968 19.000 -0.175 0.000 0.806 122 A HN 0.568 nan 8.150 nan 0.000 0.451 123 W N 0.133 121.470 121.300 0.061 0.000 2.525 123 W HA 0.026 4.686 4.660 -0.001 0.000 0.259 123 W C 1.718 178.271 176.519 0.058 0.000 1.253 123 W CA 1.026 58.411 57.345 0.067 0.000 1.262 123 W CB -0.141 29.367 29.460 0.081 0.000 1.122 123 W HN 0.523 nan 8.180 nan 0.000 0.607 124 I N -1.843 118.858 120.570 0.219 0.000 4.082 124 I HA 0.289 4.459 4.170 -0.000 0.000 0.337 124 I C 1.180 177.343 176.117 0.078 0.000 1.352 124 I CA -0.549 60.836 61.300 0.141 0.000 1.097 124 I CB -0.399 37.681 38.000 0.134 0.000 1.048 124 I HN -0.291 nan 8.210 nan 0.000 0.393 125 R N 2.467 122.997 120.500 0.049 0.000 2.585 125 R HA 0.192 4.532 4.340 -0.000 0.000 0.275 125 R C 1.127 177.435 176.300 0.013 0.000 1.018 125 R CA 1.423 57.534 56.100 0.018 0.000 1.072 125 R CB 0.272 30.564 30.300 -0.013 0.000 0.953 125 R HN 0.586 nan 8.270 nan 0.000 0.419 126 G N 2.778 111.586 108.800 0.013 0.000 2.179 126 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 126 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 126 G C -0.030 174.880 174.900 0.015 0.000 0.977 126 G CA 0.195 45.301 45.100 0.010 0.000 0.641 126 G HN 0.679 nan 8.290 nan 0.000 0.533 127 c N 0.602 119.216 118.600 0.023 0.000 2.401 127 c HA 0.732 5.302 4.570 -0.000 0.000 0.365 127 c C 0.844 174.946 174.090 0.019 0.000 1.250 127 c CA -0.964 55.379 56.329 0.023 0.000 2.131 127 c CB 0.944 43.474 42.510 0.032 0.000 2.445 127 c HN 0.495 nan 8.230 nan 0.000 0.550 128 R N 2.354 122.863 120.500 0.015 0.000 2.210 128 R HA 0.683 5.023 4.340 -0.000 0.000 0.338 128 R C -0.465 175.842 176.300 0.012 0.000 1.062 128 R CA 0.349 56.456 56.100 0.012 0.000 0.902 128 R CB -0.069 30.235 30.300 0.008 0.000 1.050 128 R HN 0.605 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502