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 2znx_1_Y 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 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 1 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 2 V N 5.099 125.013 119.914 0.001 0.000 2.350 2 V HA 0.425 4.546 4.120 0.000 0.000 0.276 2 V C -0.191 175.924 176.094 0.035 0.000 1.028 2 V CA -0.561 61.796 62.300 0.095 0.000 0.860 2 V CB 0.312 32.190 31.823 0.092 0.000 0.990 2 V HN 0.527 nan 8.190 nan 0.000 0.453 3 F N 2.592 122.561 119.950 0.032 0.000 2.410 3 F HA 0.579 5.106 4.527 0.000 0.000 0.334 3 F C 1.313 177.048 175.800 -0.108 0.000 1.134 3 F CA 0.414 58.368 58.000 -0.076 0.000 1.227 3 F CB 0.850 39.737 39.000 -0.189 0.000 1.194 3 F HN 0.574 nan 8.300 nan 0.000 0.571 4 G N 1.686 110.502 108.800 0.027 0.000 2.572 4 G HA2 0.184 4.145 3.960 0.000 0.000 0.261 4 G HA3 0.184 4.145 3.960 0.000 0.000 0.261 4 G C 0.820 175.539 174.900 -0.302 0.000 1.197 4 G CA -0.561 44.509 45.100 -0.049 0.000 0.870 4 G HN 0.778 nan 8.290 nan 0.000 0.548 5 R N -0.308 120.013 120.500 -0.299 0.000 2.080 5 R HA -0.119 4.222 4.340 0.000 0.000 0.236 5 R C 2.321 178.500 176.300 -0.202 0.000 1.137 5 R CA 2.122 57.987 56.100 -0.392 0.000 0.943 5 R CB -0.637 29.721 30.300 0.096 0.000 0.846 5 R HN 0.530 nan 8.270 nan 0.000 0.431 6 c N 0.535 119.095 118.600 -0.068 0.000 2.450 6 c HA 0.017 4.587 4.570 0.000 0.000 0.279 6 c C 2.502 176.583 174.090 -0.014 0.000 1.335 6 c CA 0.440 56.756 56.329 -0.021 0.000 1.749 6 c CB -0.662 41.850 42.510 0.003 0.000 1.963 6 c HN 0.640 nan 8.230 nan 0.000 0.501 7 E N 0.655 120.854 120.200 -0.001 0.000 2.085 7 E HA -0.253 4.098 4.350 0.000 0.000 0.194 7 E C 2.028 178.715 176.600 0.146 0.000 0.994 7 E CA 1.199 57.648 56.400 0.082 0.000 0.801 7 E CB -0.150 29.606 29.700 0.094 0.000 0.743 7 E HN 0.507 nan 8.360 nan 0.000 0.453 8 L N 0.721 121.951 121.223 0.011 0.000 2.056 8 L HA -0.030 4.310 4.340 0.000 0.000 0.207 8 L C 2.279 179.015 176.870 -0.224 0.000 1.078 8 L CA 2.022 56.669 54.840 -0.321 0.000 0.749 8 L CB -0.752 40.918 42.059 -0.649 0.000 0.901 8 L HN 0.149 nan 8.230 nan 0.000 0.433 9 A N -0.279 122.463 122.820 -0.131 0.000 1.892 9 A HA -0.238 4.083 4.320 0.000 0.000 0.218 9 A C 2.449 180.023 177.584 -0.017 0.000 1.188 9 A CA 2.280 54.294 52.037 -0.039 0.000 0.631 9 A CB -1.266 17.744 19.000 0.016 0.000 0.822 9 A HN 0.582 nan 8.150 nan 0.000 0.447 10 A N -0.530 122.290 122.820 -0.001 0.000 1.898 10 A HA 0.226 4.546 4.320 0.000 0.000 0.216 10 A C 2.508 180.112 177.584 0.033 0.000 1.181 10 A CA 1.986 54.036 52.037 0.023 0.000 0.620 10 A CB -0.973 18.048 19.000 0.035 0.000 0.819 10 A HN 1.084 nan 8.150 nan 0.000 0.442 11 A N -0.537 122.304 122.820 0.034 0.000 1.902 11 A HA -0.107 4.213 4.320 0.000 0.000 0.217 11 A C 2.257 179.861 177.584 0.034 0.000 1.181 11 A CA 1.781 53.860 52.037 0.070 0.000 0.623 11 A CB -0.531 18.504 19.000 0.058 0.000 0.818 11 A HN 0.513 nan 8.150 nan 0.000 0.443 12 M N -0.877 118.658 119.600 -0.109 0.000 2.159 12 M HA -0.154 4.326 4.480 0.000 0.000 0.263 12 M C 2.258 178.520 176.300 -0.063 0.000 1.063 12 M CA 1.987 57.200 55.300 -0.145 0.000 1.110 12 M CB -0.256 32.233 32.600 -0.184 0.000 1.374 12 M HN 0.510 nan 8.290 nan 0.000 0.411 13 K N 0.484 120.874 120.400 -0.016 0.000 2.057 13 K HA -0.201 4.119 4.320 0.000 0.000 0.207 13 K C 2.088 178.689 176.600 0.003 0.000 1.049 13 K CA 1.469 57.759 56.287 0.004 0.000 0.931 13 K CB -0.089 32.424 32.500 0.021 0.000 0.714 13 K HN 0.142 nan 8.250 nan 0.000 0.440 14 R N -0.344 120.167 120.500 0.018 0.000 2.120 14 R HA -0.101 4.239 4.340 0.000 0.000 0.234 14 R C 1.317 177.557 176.300 -0.101 0.000 1.123 14 R CA 1.368 57.455 56.100 -0.022 0.000 0.975 14 R CB -0.071 30.231 30.300 0.004 0.000 0.866 14 R HN 0.425 nan 8.270 nan 0.000 0.446 15 H N -1.105 117.900 119.070 -0.109 0.000 2.555 15 H HA 0.106 4.662 4.556 0.001 0.000 0.283 15 H C 0.594 175.810 175.328 -0.187 0.000 1.037 15 H CA 0.598 56.555 56.048 -0.152 0.000 1.169 15 H CB 0.549 30.192 29.762 -0.198 0.000 1.375 15 H HN 0.547 nan 8.280 nan 0.000 0.582 16 G N 1.388 110.154 108.800 -0.058 0.000 2.176 16 G HA2 -0.263 3.698 3.960 0.000 0.000 0.252 16 G HA3 -0.263 3.698 3.960 0.000 0.000 0.252 16 G C 0.753 175.606 174.900 -0.078 0.000 1.024 16 G CA 0.150 45.221 45.100 -0.048 0.000 0.755 16 G HN 0.450 nan 8.290 nan 0.000 0.507 17 L N -0.301 120.829 121.223 -0.156 0.000 2.667 17 L HA 0.247 4.588 4.340 0.000 0.000 0.232 17 L C 0.835 177.724 176.870 0.031 0.000 1.138 17 L CA -0.296 54.384 54.840 -0.268 0.000 0.921 17 L CB 0.282 41.908 42.059 -0.722 0.000 1.180 17 L HN 0.167 nan 8.230 nan 0.000 0.487 18 D N 0.784 121.232 120.400 0.080 0.000 2.317 18 D HA 0.025 4.665 4.640 0.000 0.000 0.252 18 D C 0.653 177.059 176.300 0.176 0.000 1.174 18 D CA 0.164 54.253 54.000 0.148 0.000 0.866 18 D CB 0.573 41.434 40.800 0.100 0.000 1.127 18 D HN -0.016 nan 8.370 nan 0.000 0.467 19 N N 2.701 121.537 118.700 0.226 0.000 2.714 19 N HA -0.305 4.435 4.740 0.000 0.000 0.250 19 N C -1.192 174.447 175.510 0.215 0.000 1.117 19 N CA 0.420 53.586 53.050 0.193 0.000 0.719 19 N CB -1.950 36.603 38.487 0.111 0.000 1.081 19 N HN 0.470 nan 8.380 nan 0.000 0.557 20 Y N 1.752 122.164 120.300 0.188 0.000 2.436 20 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 20 Y C 0.776 176.829 175.900 0.255 0.000 1.049 20 Y CA -0.172 58.026 58.100 0.162 0.000 1.294 20 Y CB 0.453 38.961 38.460 0.079 0.000 1.179 20 Y HN 0.134 nan 8.280 nan 0.000 0.520 21 R N 4.379 124.699 120.500 -0.301 0.000 3.405 21 R HA -0.222 4.118 4.340 0.000 0.000 0.258 21 R C 1.007 177.318 176.300 0.018 0.000 1.030 21 R CA 0.991 56.989 56.100 -0.169 0.000 0.691 21 R CB -2.243 27.934 30.300 -0.206 0.000 1.093 21 R HN 1.405 nan 8.270 nan 0.000 0.448 22 G N -1.924 106.871 108.800 -0.008 0.000 2.176 22 G HA2 -0.370 3.590 3.960 0.000 0.000 0.253 22 G HA3 -0.370 3.590 3.960 0.000 0.000 0.253 22 G C -0.234 174.566 174.900 -0.166 0.000 0.979 22 G CA 0.375 45.411 45.100 -0.107 0.000 0.641 22 G HN 0.385 nan 8.290 nan 0.000 0.530 23 Y N 2.447 122.822 120.300 0.126 0.000 2.353 23 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 23 Y C 1.196 177.216 175.900 0.201 0.000 0.972 23 Y CA -0.235 57.937 58.100 0.121 0.000 1.157 23 Y CB 1.333 39.817 38.460 0.041 0.000 1.157 23 Y HN 0.362 nan 8.280 nan 0.000 0.495 24 S N 2.460 118.316 115.700 0.259 0.000 2.589 24 S HA 0.029 4.499 4.470 0.000 0.000 0.265 24 S C 1.121 175.906 174.600 0.307 0.000 1.342 24 S CA -0.762 57.583 58.200 0.241 0.000 1.005 24 S CB 0.816 64.116 63.200 0.167 0.000 0.909 24 S HN 0.754 nan 8.310 nan 0.000 0.555 25 L N 2.387 123.782 121.223 0.286 0.000 2.043 25 L HA 0.060 4.400 4.340 0.000 0.000 0.212 25 L C 2.435 179.478 176.870 0.288 0.000 1.075 25 L CA 2.498 57.529 54.840 0.318 0.000 0.752 25 L CB -1.554 40.623 42.059 0.197 0.000 0.891 25 L HN 0.995 nan 8.230 nan 0.000 0.432 26 G N -0.842 108.098 108.800 0.232 0.000 2.450 26 G HA2 -0.325 3.636 3.960 0.000 0.000 0.220 26 G HA3 -0.325 3.636 3.960 0.000 0.000 0.220 26 G C 1.476 176.467 174.900 0.151 0.000 1.130 26 G CA 0.824 46.071 45.100 0.244 0.000 0.760 26 G HN 0.492 nan 8.290 nan 0.000 0.557 27 N N 0.401 119.160 118.700 0.098 0.000 2.094 27 N HA -0.151 4.589 4.740 0.000 0.000 0.191 27 N C 1.938 177.288 175.510 -0.267 0.000 1.023 27 N CA 1.475 54.508 53.050 -0.029 0.000 0.857 27 N CB -0.336 38.045 38.487 -0.177 0.000 1.013 27 N HN 0.649 nan 8.380 nan 0.000 0.426 28 W N 0.816 122.059 121.300 -0.094 0.000 2.453 28 W HA 0.034 4.694 4.660 0.000 0.000 0.289 28 W C 2.337 178.734 176.519 -0.204 0.000 1.215 28 W CA -0.128 57.076 57.345 -0.235 0.000 1.297 28 W CB -0.629 28.694 29.460 -0.230 0.000 1.113 28 W HN -0.195 nan 8.180 nan 0.000 0.551 29 V N -0.288 119.677 119.914 0.085 0.000 2.307 29 V HA -0.328 3.792 4.120 0.000 0.000 0.245 29 V C 2.204 178.178 176.094 -0.200 0.000 1.045 29 V CA 1.730 64.061 62.300 0.051 0.000 1.024 29 V CB -1.318 30.602 31.823 0.162 0.000 0.651 29 V HN 0.403 nan 8.190 nan 0.000 0.449 30 c N 0.553 118.842 118.600 -0.518 0.000 2.398 30 c HA -0.183 4.387 4.570 0.000 0.000 0.276 30 c C 3.110 176.929 174.090 -0.452 0.000 1.222 30 c CA 1.082 56.797 56.329 -1.024 0.000 1.746 30 c CB -1.249 40.783 42.510 -0.797 0.000 2.039 30 c HN 0.593 nan 8.230 nan 0.000 0.470 31 A N 0.350 123.038 122.820 -0.220 0.000 1.883 31 A HA 0.055 4.375 4.320 0.000 0.000 0.217 31 A C 2.507 179.970 177.584 -0.201 0.000 1.186 31 A CA 2.473 54.408 52.037 -0.169 0.000 0.624 31 A CB -1.302 17.461 19.000 -0.395 0.000 0.822 31 A HN 0.897 nan 8.150 nan 0.000 0.444 32 A N -0.162 122.545 122.820 -0.188 0.000 1.908 32 A HA -0.196 4.124 4.320 0.000 0.000 0.218 32 A C 2.073 179.468 177.584 -0.314 0.000 1.181 32 A CA 2.493 54.462 52.037 -0.114 0.000 0.627 32 A CB -0.453 18.591 19.000 0.074 0.000 0.818 32 A HN 0.516 nan 8.150 nan 0.000 0.445 33 K N -0.797 119.202 120.400 -0.669 0.000 2.032 33 K HA -0.107 4.213 4.320 0.000 0.000 0.209 33 K C 1.302 177.416 176.600 -0.811 0.000 1.048 33 K CA 1.935 57.471 56.287 -1.252 0.000 0.927 33 K CB -0.546 31.034 32.500 -1.535 0.000 0.712 33 K HN 0.374 nan 8.250 nan 0.000 0.441 34 F N 0.930 120.670 119.950 -0.350 0.000 2.615 34 F HA 0.129 4.656 4.527 0.000 0.000 0.297 34 F C 2.086 177.814 175.800 -0.119 0.000 1.124 34 F CA 0.481 58.362 58.000 -0.199 0.000 1.451 34 F CB 0.058 38.960 39.000 -0.163 0.000 1.103 34 F HN 0.066 nan 8.300 nan 0.000 0.569 35 E N -0.229 119.982 120.200 0.018 0.000 2.042 35 E HA -0.054 4.297 4.350 0.000 0.000 0.189 35 E C 2.013 178.617 176.600 0.007 0.000 0.974 35 E CA 1.654 58.082 56.400 0.046 0.000 0.806 35 E CB -0.346 29.389 29.700 0.059 0.000 0.769 35 E HN 0.364 nan 8.360 nan 0.000 0.451 36 S N -0.575 115.092 115.700 -0.055 0.000 2.733 36 S HA 0.100 4.571 4.470 0.000 0.000 0.247 36 S C 0.458 175.011 174.600 -0.078 0.000 1.043 36 S CA 0.100 58.281 58.200 -0.032 0.000 1.066 36 S CB 0.212 63.422 63.200 0.017 0.000 1.045 36 S HN 0.070 nan 8.310 nan 0.000 0.586 37 N N 1.220 119.786 118.700 -0.224 0.000 2.721 37 N HA -0.226 4.514 4.740 0.000 0.000 0.249 37 N C -0.478 174.928 175.510 -0.172 0.000 1.072 37 N CA 0.884 53.735 53.050 -0.333 0.000 0.710 37 N CB -2.265 36.127 38.487 -0.159 0.000 0.993 37 N HN 0.542 nan 8.380 nan 0.000 0.547 38 F N -4.054 115.880 119.950 -0.026 0.000 2.914 38 F HA -0.272 4.255 4.527 0.001 0.000 0.304 38 F C 0.782 176.646 175.800 0.107 0.000 0.712 38 F CA 0.729 58.746 58.000 0.028 0.000 1.211 38 F CB -2.069 36.975 39.000 0.074 0.000 1.515 38 F HN 0.418 nan 8.300 nan 0.000 0.350 39 N N 0.871 119.698 118.700 0.211 0.000 2.457 39 N HA 0.301 5.041 4.740 0.000 0.000 0.250 39 N C 1.172 176.771 175.510 0.148 0.000 0.982 39 N CA 0.604 53.756 53.050 0.170 0.000 0.941 39 N CB 1.166 39.716 38.487 0.104 0.000 1.120 39 N HN 0.209 nan 8.380 nan 0.000 0.505 40 T N 0.770 115.431 114.554 0.179 0.000 2.929 40 T HA -0.145 4.206 4.350 0.000 0.000 0.271 40 T C 0.871 175.641 174.700 0.116 0.000 1.085 40 T CA 1.267 63.456 62.100 0.147 0.000 1.125 40 T CB -0.084 68.889 68.868 0.175 0.000 0.874 40 T HN 0.594 nan 8.240 nan 0.000 0.494 41 Q N 0.706 120.567 119.800 0.102 0.000 2.280 41 Q HA 0.507 4.848 4.340 0.000 0.000 0.201 41 Q C 0.650 176.697 176.000 0.079 0.000 0.890 41 Q CA -0.308 55.550 55.803 0.091 0.000 0.947 41 Q CB 0.400 29.181 28.738 0.072 0.000 1.081 41 Q HN 0.682 nan 8.270 nan 0.000 0.502 42 A N 1.788 124.651 122.820 0.072 0.000 2.477 42 A HA 0.309 4.630 4.320 0.000 0.000 0.246 42 A C 0.420 178.013 177.584 0.015 0.000 1.078 42 A CA 0.259 52.320 52.037 0.041 0.000 0.770 42 A CB 0.177 19.200 19.000 0.039 0.000 1.011 42 A HN 0.227 nan 8.150 nan 0.000 0.494 43 T N -0.164 114.368 114.554 -0.037 0.000 2.909 43 T HA 0.633 4.983 4.350 0.000 0.000 0.299 43 T C -0.884 173.736 174.700 -0.133 0.000 1.073 43 T CA -0.855 61.154 62.100 -0.153 0.000 0.999 43 T CB 1.521 70.283 68.868 -0.176 0.000 1.098 43 T HN 0.679 nan 8.240 nan 0.000 0.477 44 N N 0.601 119.189 118.700 -0.186 0.000 2.500 44 N HA 0.328 5.068 4.740 0.000 0.000 0.291 44 N C -0.892 174.543 175.510 -0.126 0.000 1.092 44 N CA -0.703 52.282 53.050 -0.109 0.000 0.890 44 N CB 1.901 40.358 38.487 -0.051 0.000 1.466 44 N HN 0.784 nan 8.380 nan 0.000 0.507 45 R N 3.241 123.687 120.500 -0.090 0.000 2.308 45 R HA 0.357 4.697 4.340 0.000 0.000 0.305 45 R C -0.839 175.438 176.300 -0.038 0.000 1.053 45 R CA -0.357 55.702 56.100 -0.069 0.000 0.957 45 R CB 0.373 30.643 30.300 -0.050 0.000 1.022 45 R HN 0.585 nan 8.270 nan 0.000 0.461 46 N N 1.544 120.227 118.700 -0.029 0.000 2.472 46 N HA 0.045 4.786 4.740 0.000 0.000 0.289 46 N C 0.926 176.427 175.510 -0.014 0.000 1.156 46 N CA 0.055 53.096 53.050 -0.014 0.000 0.940 46 N CB 1.827 40.311 38.487 -0.006 0.000 1.200 46 N HN 0.721 nan 8.380 nan 0.000 0.511 47 T N -1.863 112.686 114.554 -0.008 0.000 2.699 47 T HA -0.250 4.100 4.350 0.000 0.000 0.268 47 T C 1.047 175.738 174.700 -0.015 0.000 1.036 47 T CA 1.659 63.753 62.100 -0.009 0.000 1.147 47 T CB -0.346 68.520 68.868 -0.005 0.000 0.862 47 T HN 0.656 nan 8.240 nan 0.000 0.446 48 D N 1.498 121.887 120.400 -0.019 0.000 2.378 48 D HA 0.144 4.784 4.640 0.000 0.000 0.227 48 D C 1.727 178.002 176.300 -0.041 0.000 1.012 48 D CA 0.896 54.876 54.000 -0.033 0.000 0.905 48 D CB -0.879 39.895 40.800 -0.042 0.000 0.895 48 D HN 0.755 nan 8.370 nan 0.000 0.532 49 G N 0.028 108.810 108.800 -0.031 0.000 2.194 49 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 49 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 49 G C 0.419 175.304 174.900 -0.024 0.000 0.987 49 G CA 0.464 45.547 45.100 -0.027 0.000 0.635 49 G HN 0.845 nan 8.290 nan 0.000 0.520 50 S N -0.314 115.366 115.700 -0.033 0.000 2.624 50 S HA 0.754 5.224 4.470 0.000 0.000 0.263 50 S C 0.014 174.613 174.600 -0.003 0.000 1.287 50 S CA 0.778 58.969 58.200 -0.014 0.000 0.990 50 S CB 2.020 65.194 63.200 -0.043 0.000 0.950 50 S HN 0.744 nan 8.310 nan 0.000 0.561 51 T N 1.453 116.024 114.554 0.029 0.000 2.900 51 T HA 0.457 4.807 4.350 0.000 0.000 0.295 51 T C -1.600 173.016 174.700 -0.140 0.000 1.044 51 T CA -0.768 61.254 62.100 -0.130 0.000 0.995 51 T CB 1.413 70.105 68.868 -0.292 0.000 1.072 51 T HN 0.652 nan 8.240 nan 0.000 0.473 52 D N 1.489 121.761 120.400 -0.213 0.000 2.210 52 D HA 0.397 5.037 4.640 0.000 0.000 0.249 52 D C -0.922 175.213 176.300 -0.274 0.000 1.078 52 D CA 0.020 53.974 54.000 -0.077 0.000 0.875 52 D CB 1.114 41.926 40.800 0.020 0.000 1.175 52 D HN 0.438 nan 8.370 nan 0.000 0.440 53 Y N 0.107 120.469 120.300 0.102 0.000 2.391 53 Y HA 0.505 5.056 4.550 0.000 0.000 0.341 53 Y C 1.029 176.982 175.900 0.088 0.000 0.965 53 Y CA -0.375 57.776 58.100 0.086 0.000 1.067 53 Y CB 2.238 40.746 38.460 0.080 0.000 1.199 53 Y HN 0.673 nan 8.280 nan 0.000 0.450 54 G N 1.789 110.715 108.800 0.210 0.000 2.627 54 G HA2 -0.263 3.697 3.960 0.000 0.000 0.214 54 G HA3 -0.263 3.697 3.960 0.000 0.000 0.214 54 G C 0.407 175.371 174.900 0.108 0.000 1.331 54 G CA -0.228 44.964 45.100 0.152 0.000 0.891 54 G HN 0.831 nan 8.290 nan 0.000 0.539 55 I N -0.172 120.443 120.570 0.075 0.000 2.700 55 I HA 0.096 4.266 4.170 0.000 0.000 0.261 55 I C 1.736 177.865 176.117 0.020 0.000 1.219 55 I CA 1.263 62.589 61.300 0.044 0.000 1.463 55 I CB -0.158 37.838 38.000 -0.007 0.000 1.092 55 I HN 0.352 nan 8.210 nan 0.000 0.452 56 L N 0.253 121.508 121.223 0.054 0.000 3.069 56 L HA 0.209 4.549 4.340 0.000 0.000 0.271 56 L C -0.021 177.024 176.870 0.292 0.000 1.201 56 L CA -0.195 54.691 54.840 0.076 0.000 1.015 56 L CB 0.358 42.431 42.059 0.023 0.000 1.371 56 L HN 0.136 nan 8.230 nan 0.000 0.574 57 Q N 1.197 121.128 119.800 0.217 0.000 2.431 57 Q HA -0.181 4.159 4.340 0.000 0.000 0.344 57 Q C -0.191 175.979 176.000 0.283 0.000 1.384 57 Q CA 1.025 56.960 55.803 0.219 0.000 0.984 57 Q CB -1.604 27.243 28.738 0.181 0.000 1.204 57 Q HN 0.506 nan 8.270 nan 0.000 0.392 58 I N 1.047 121.795 120.570 0.297 0.000 2.441 58 I HA 0.040 4.210 4.170 0.000 0.000 0.287 58 I C 1.020 177.347 176.117 0.350 0.000 1.049 58 I CA -0.201 61.266 61.300 0.278 0.000 1.381 58 I CB 0.633 38.765 38.000 0.221 0.000 1.409 58 I HN 0.142 nan 8.210 nan 0.000 0.523 59 N N 3.046 121.980 118.700 0.391 0.000 2.472 59 N HA 0.048 4.789 4.740 0.000 0.000 0.277 59 N C 1.030 176.750 175.510 0.349 0.000 1.081 59 N CA -0.134 53.130 53.050 0.356 0.000 0.973 59 N CB 1.058 39.739 38.487 0.324 0.000 1.105 59 N HN 0.586 nan 8.380 nan 0.000 0.470 60 S N 3.018 118.881 115.700 0.271 0.000 2.515 60 S HA -0.103 4.367 4.470 0.000 0.000 0.231 60 S C 1.757 176.337 174.600 -0.032 0.000 0.987 60 S CA 0.385 58.684 58.200 0.164 0.000 0.936 60 S CB -0.137 63.205 63.200 0.237 0.000 0.766 60 S HN 0.695 nan 8.310 nan 0.000 0.528 61 R N -0.421 119.984 120.500 -0.158 0.000 2.148 61 R HA 0.022 4.362 4.340 0.000 0.000 0.227 61 R C 1.335 177.198 176.300 -0.728 0.000 1.103 61 R CA 1.583 57.383 56.100 -0.500 0.000 0.983 61 R CB -0.107 29.778 30.300 -0.692 0.000 0.874 61 R HN 0.642 nan 8.270 nan 0.000 0.451 62 W N -2.573 118.562 121.300 -0.274 0.000 3.178 62 W HA 0.183 4.843 4.660 0.001 0.000 0.241 62 W C 1.213 177.306 176.519 -0.709 0.000 1.122 62 W CA -0.706 56.233 57.345 -0.677 0.000 1.595 62 W CB -0.016 28.736 29.460 -1.180 0.000 0.918 62 W HN -0.000 nan 8.180 nan 0.000 0.700 63 W N -0.416 121.011 121.300 0.212 0.000 2.792 63 W HA 0.231 4.892 4.660 0.001 0.000 0.262 63 W C 0.680 177.238 176.519 0.064 0.000 1.212 63 W CA -0.004 57.417 57.345 0.128 0.000 1.433 63 W CB -0.046 29.477 29.460 0.105 0.000 1.004 63 W HN -0.320 nan 8.180 nan 0.000 0.608 64 c N -0.650 118.076 118.600 0.211 0.000 3.090 64 c HA 0.662 5.232 4.570 0.000 0.000 0.305 64 c C -0.604 173.490 174.090 0.007 0.000 1.292 64 c CA -1.354 55.027 56.329 0.086 0.000 1.482 64 c CB 0.925 43.455 42.510 0.033 0.000 1.897 64 c HN 0.165 nan 8.230 nan 0.000 0.469 65 N N 0.962 119.642 118.700 -0.033 0.000 2.422 65 N HA 0.443 5.183 4.740 0.000 0.000 0.266 65 N C 0.244 175.700 175.510 -0.090 0.000 1.007 65 N CA -0.011 53.010 53.050 -0.049 0.000 0.941 65 N CB 0.978 39.444 38.487 -0.035 0.000 1.115 65 N HN 0.860 nan 8.380 nan 0.000 0.492 66 D N 2.289 122.651 120.400 -0.064 0.000 2.433 66 D HA 0.174 4.814 4.640 0.000 0.000 0.211 66 D C 1.050 177.345 176.300 -0.007 0.000 1.114 66 D CA 0.216 54.184 54.000 -0.053 0.000 0.837 66 D CB -0.377 40.435 40.800 0.020 0.000 0.984 66 D HN 0.680 nan 8.370 nan 0.000 0.505 67 G N 1.122 109.913 108.800 -0.014 0.000 2.175 67 G HA2 -0.364 3.596 3.960 0.000 0.000 0.265 67 G HA3 -0.364 3.596 3.960 0.000 0.000 0.265 67 G C 1.091 175.990 174.900 -0.003 0.000 0.979 67 G CA 0.473 45.567 45.100 -0.010 0.000 0.663 67 G HN 0.450 nan 8.290 nan 0.000 0.533 68 R N -0.730 119.774 120.500 0.006 0.000 2.531 68 R HA 0.139 4.479 4.340 0.000 0.000 0.316 68 R C -0.162 176.134 176.300 -0.007 0.000 0.955 68 R CA 0.449 56.554 56.100 0.009 0.000 1.120 68 R CB 0.849 31.170 30.300 0.036 0.000 1.361 68 R HN 0.319 nan 8.270 nan 0.000 0.534 69 T N 2.217 116.758 114.554 -0.022 0.000 2.770 69 T HA 0.248 4.598 4.350 0.000 0.000 0.283 69 T C -1.935 172.717 174.700 -0.081 0.000 0.988 69 T CA -1.423 60.646 62.100 -0.051 0.000 0.957 69 T CB 2.327 71.161 68.868 -0.057 0.000 0.930 69 T HN -0.141 nan 8.240 nan 0.000 0.443 70 P HA -0.107 nan 4.420 nan 0.000 0.212 70 P C 1.128 178.355 177.300 -0.121 0.000 0.886 70 P CA 0.901 63.945 63.100 -0.093 0.000 1.017 70 P CB -0.117 31.525 31.700 -0.096 0.000 0.686 71 G N -0.429 108.269 108.800 -0.169 0.000 3.717 71 G HA2 0.256 4.216 3.960 0.000 0.000 0.258 71 G HA3 0.256 4.216 3.960 0.000 0.000 0.258 71 G C -0.017 174.708 174.900 -0.291 0.000 1.088 71 G CA -0.023 44.957 45.100 -0.201 0.000 1.737 71 G HN 0.306 nan 8.290 nan 0.000 0.648 72 S N -0.022 115.544 115.700 -0.225 0.000 2.565 72 S HA 0.355 4.825 4.470 0.000 0.000 0.274 72 S C 1.317 175.808 174.600 -0.182 0.000 1.309 72 S CA -0.530 57.527 58.200 -0.238 0.000 1.043 72 S CB 1.078 64.190 63.200 -0.146 0.000 0.939 72 S HN 0.535 nan 8.310 nan 0.000 0.504 73 R N 2.243 122.636 120.500 -0.178 0.000 2.419 73 R HA 0.238 4.578 4.340 0.000 0.000 0.235 73 R C 0.179 176.454 176.300 -0.042 0.000 0.899 73 R CA 0.030 56.080 56.100 -0.083 0.000 1.048 73 R CB -0.197 30.096 30.300 -0.012 0.000 1.182 73 R HN 0.944 nan 8.270 nan 0.000 0.544 74 N N 1.557 120.235 118.700 -0.037 0.000 2.686 74 N HA -0.197 4.543 4.740 0.000 0.000 0.261 74 N C 0.461 176.002 175.510 0.052 0.000 1.001 74 N CA -0.339 52.721 53.050 0.017 0.000 0.764 74 N CB -0.458 38.033 38.487 0.007 0.000 0.898 74 N HN 0.217 nan 8.380 nan 0.000 0.544 75 L N -0.748 120.509 121.223 0.057 0.000 2.201 75 L HA -0.153 4.187 4.340 0.000 0.000 0.212 75 L C 2.111 179.128 176.870 0.246 0.000 1.105 75 L CA 1.095 56.006 54.840 0.118 0.000 0.775 75 L CB -0.037 42.010 42.059 -0.020 0.000 0.913 75 L HN 0.576 nan 8.230 nan 0.000 0.440 76 c N -0.013 118.770 118.600 0.304 0.000 2.626 76 c HA 0.117 4.687 4.570 0.000 0.000 0.266 76 c C 0.868 175.030 174.090 0.120 0.000 1.317 76 c CA -0.667 55.792 56.329 0.217 0.000 1.716 76 c CB -1.515 41.125 42.510 0.216 0.000 1.819 76 c HN 0.593 nan 8.230 nan 0.000 0.578 77 N N 0.693 119.452 118.700 0.098 0.000 2.714 77 N HA -0.205 4.535 4.740 0.000 0.000 0.253 77 N C -0.781 174.752 175.510 0.039 0.000 1.024 77 N CA 0.895 53.978 53.050 0.056 0.000 0.726 77 N CB -0.891 37.625 38.487 0.048 0.000 0.908 77 N HN 0.566 nan 8.380 nan 0.000 0.542 78 I N -0.157 120.434 120.570 0.035 0.000 2.752 78 I HA 0.393 4.563 4.170 0.000 0.000 0.295 78 I C -2.320 173.788 176.117 -0.016 0.000 1.219 78 I CA -1.925 59.382 61.300 0.012 0.000 1.030 78 I CB 2.433 40.445 38.000 0.021 0.000 1.259 78 I HN -0.162 nan 8.210 nan 0.000 0.423 79 P HA 0.080 nan 4.420 nan 0.000 0.268 79 P C 0.563 177.781 177.300 -0.137 0.000 1.205 79 P CA 0.063 63.116 63.100 -0.077 0.000 0.771 79 P CB 0.735 32.398 31.700 -0.060 0.000 0.858 80 c N 1.753 120.191 118.600 -0.269 0.000 2.419 80 c HA -0.125 4.446 4.570 0.000 0.000 0.281 80 c C 3.010 176.848 174.090 -0.419 0.000 1.336 80 c CA 1.638 57.649 56.329 -0.531 0.000 1.770 80 c CB -1.878 39.867 42.510 -1.275 0.000 1.929 80 c HN 0.733 nan 8.230 nan 0.000 0.509 81 S N 2.070 117.618 115.700 -0.254 0.000 2.400 81 S HA -0.160 4.311 4.470 0.000 0.000 0.232 81 S C 1.916 176.491 174.600 -0.042 0.000 1.025 81 S CA 1.481 59.624 58.200 -0.095 0.000 0.993 81 S CB -0.497 62.673 63.200 -0.049 0.000 0.808 81 S HN 0.645 nan 8.310 nan 0.000 0.478 82 A N 1.670 124.459 122.820 -0.051 0.000 2.019 82 A HA 0.218 4.539 4.320 0.000 0.000 0.219 82 A C 2.131 179.715 177.584 0.000 0.000 1.164 82 A CA 1.140 53.167 52.037 -0.017 0.000 0.644 82 A CB -0.739 18.252 19.000 -0.016 0.000 0.805 82 A HN 0.605 nan 8.150 nan 0.000 0.449 83 L N -0.931 120.291 121.223 -0.001 0.000 2.610 83 L HA 0.024 4.364 4.340 0.000 0.000 0.232 83 L C 1.275 178.195 176.870 0.083 0.000 1.149 83 L CA -0.105 54.762 54.840 0.045 0.000 0.872 83 L CB -0.097 42.011 42.059 0.081 0.000 0.992 83 L HN 0.222 nan 8.230 nan 0.000 0.447 84 L N -1.391 119.877 121.223 0.076 0.000 2.616 84 L HA 0.185 4.525 4.340 0.000 0.000 0.229 84 L C 1.341 178.256 176.870 0.075 0.000 1.110 84 L CA 0.501 55.400 54.840 0.099 0.000 0.884 84 L CB -0.125 42.003 42.059 0.116 0.000 1.115 84 L HN 0.041 nan 8.230 nan 0.000 0.481 85 S N -0.711 115.023 115.700 0.056 0.000 2.573 85 S HA 0.001 4.471 4.470 0.000 0.000 0.277 85 S C 1.672 176.313 174.600 0.069 0.000 1.346 85 S CA 0.465 58.695 58.200 0.050 0.000 1.034 85 S CB 0.700 63.922 63.200 0.037 0.000 0.879 85 S HN 0.471 nan 8.310 nan 0.000 0.528 86 S N 1.991 117.728 115.700 0.061 0.000 2.453 86 S HA -0.039 4.432 4.470 0.000 0.000 0.231 86 S C 0.442 175.105 174.600 0.105 0.000 1.005 86 S CA 0.401 58.646 58.200 0.074 0.000 0.949 86 S CB -0.338 62.868 63.200 0.011 0.000 0.774 86 S HN 0.797 nan 8.310 nan 0.000 0.510 87 D N 2.244 122.689 120.400 0.076 0.000 2.339 87 D HA 0.143 4.783 4.640 0.000 0.000 0.256 87 D C 1.042 177.368 176.300 0.044 0.000 1.214 87 D CA -0.595 53.454 54.000 0.083 0.000 0.877 87 D CB 0.511 41.351 40.800 0.068 0.000 1.111 87 D HN 0.486 nan 8.370 nan 0.000 0.478 88 I N 0.835 121.388 120.570 -0.028 0.000 3.444 88 I HA -0.021 4.149 4.170 0.000 0.000 0.287 88 I C 1.300 177.277 176.117 -0.232 0.000 1.302 88 I CA -0.174 61.017 61.300 -0.181 0.000 1.368 88 I CB -0.331 37.449 38.000 -0.368 0.000 1.048 88 I HN 0.105 nan 8.210 nan 0.000 0.487 89 T N 1.991 116.504 114.554 -0.068 0.000 2.624 89 T HA -0.278 4.072 4.350 0.000 0.000 0.268 89 T C 2.111 176.800 174.700 -0.018 0.000 1.041 89 T CA 2.331 64.468 62.100 0.062 0.000 1.159 89 T CB -0.320 68.626 68.868 0.129 0.000 0.863 89 T HN 0.667 nan 8.240 nan 0.000 0.434 90 A N 0.800 123.607 122.820 -0.023 0.000 1.897 90 A HA -0.022 4.299 4.320 0.000 0.000 0.215 90 A C 2.643 180.198 177.584 -0.048 0.000 1.181 90 A CA 1.781 53.803 52.037 -0.025 0.000 0.620 90 A CB -0.814 18.182 19.000 -0.006 0.000 0.821 90 A HN 0.420 nan 8.150 nan 0.000 0.443 91 S N -0.446 115.215 115.700 -0.064 0.000 2.368 91 S HA -0.137 4.334 4.470 0.000 0.000 0.225 91 S C 1.929 176.441 174.600 -0.147 0.000 1.030 91 S CA 1.473 59.630 58.200 -0.073 0.000 0.999 91 S CB -0.407 62.748 63.200 -0.075 0.000 0.844 91 S HN 0.341 nan 8.310 nan 0.000 0.459 92 V N 2.733 122.510 119.914 -0.227 0.000 2.295 92 V HA -0.184 3.937 4.120 0.000 0.000 0.246 92 V C 2.121 178.035 176.094 -0.300 0.000 1.049 92 V CA 1.712 63.810 62.300 -0.336 0.000 1.024 92 V CB -0.821 30.799 31.823 -0.339 0.000 0.648 92 V HN 0.412 nan 8.190 nan 0.000 0.447 93 N N -0.613 117.978 118.700 -0.182 0.000 2.120 93 N HA -0.185 4.556 4.740 0.000 0.000 0.188 93 N C 1.834 177.269 175.510 -0.125 0.000 1.024 93 N CA 1.790 54.752 53.050 -0.145 0.000 0.852 93 N CB -0.934 37.512 38.487 -0.069 0.000 1.003 93 N HN 0.571 nan 8.380 nan 0.000 0.424 94 c N 0.766 119.310 118.600 -0.093 0.000 2.466 94 c HA 0.182 4.752 4.570 0.000 0.000 0.278 94 c C 2.740 176.745 174.090 -0.142 0.000 1.288 94 c CA 0.881 57.165 56.329 -0.076 0.000 1.722 94 c CB -1.252 41.247 42.510 -0.018 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.488 123.244 122.820 -0.107 0.000 1.917 95 A HA -0.246 4.074 4.320 0.000 0.000 0.219 95 A C 2.201 179.753 177.584 -0.054 0.000 1.182 95 A CA 2.112 54.157 52.037 0.013 0.000 0.633 95 A CB -0.636 18.283 19.000 -0.134 0.000 0.819 95 A HN 0.770 nan 8.150 nan 0.000 0.448 96 K N -0.632 119.602 120.400 -0.278 0.000 2.097 96 K HA -0.150 4.170 4.320 0.000 0.000 0.206 96 K C 2.209 178.816 176.600 0.013 0.000 1.049 96 K CA 1.600 57.702 56.287 -0.309 0.000 0.933 96 K CB -0.124 31.976 32.500 -0.668 0.000 0.717 96 K HN 0.540 nan 8.250 nan 0.000 0.442 97 K N 1.393 121.771 120.400 -0.037 0.000 2.026 97 K HA -0.116 4.205 4.320 0.000 0.000 0.208 97 K C 1.970 178.538 176.600 -0.054 0.000 1.048 97 K CA 1.236 57.531 56.287 0.014 0.000 0.929 97 K CB -0.085 32.436 32.500 0.036 0.000 0.713 97 K HN 0.009 nan 8.250 nan 0.000 0.439 98 I N 0.456 120.837 120.570 -0.315 0.000 2.151 98 I HA -0.279 3.891 4.170 0.000 0.000 0.243 98 I C 2.258 178.276 176.117 -0.165 0.000 1.080 98 I CA 1.097 62.055 61.300 -0.569 0.000 1.339 98 I CB -0.255 37.154 38.000 -0.986 0.000 1.039 98 I HN 0.079 nan 8.210 nan 0.000 0.409 99 V N -0.262 119.684 119.914 0.053 0.000 3.217 99 V HA -0.121 3.999 4.120 0.000 0.000 0.264 99 V C 2.071 178.282 176.094 0.194 0.000 1.135 99 V CA 1.570 63.966 62.300 0.161 0.000 1.142 99 V CB -0.020 32.002 31.823 0.331 0.000 0.754 99 V HN 0.350 nan 8.190 nan 0.000 0.484 100 S N -0.311 115.498 115.700 0.182 0.000 2.603 100 S HA 0.013 4.484 4.470 0.000 0.000 0.220 100 S C 0.567 175.226 174.600 0.098 0.000 0.967 100 S CA 0.153 58.444 58.200 0.151 0.000 0.920 100 S CB -0.223 63.073 63.200 0.161 0.000 0.773 100 S HN 0.814 nan 8.310 nan 0.000 0.529 101 D N -0.058 120.393 120.400 0.085 0.000 2.312 101 D HA 0.434 5.075 4.640 0.000 0.000 0.248 101 D C 1.455 177.789 176.300 0.058 0.000 1.086 101 D CA -0.002 54.036 54.000 0.064 0.000 0.948 101 D CB 0.820 41.658 40.800 0.063 0.000 1.162 101 D HN 0.013 nan 8.370 nan 0.000 0.446 102 G N 1.596 110.421 108.800 0.042 0.000 2.470 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 102 G C 1.232 176.161 174.900 0.048 0.000 1.121 102 G CA 0.270 45.395 45.100 0.043 0.000 0.766 102 G HN 0.490 nan 8.290 nan 0.000 0.553 103 N N 1.106 119.825 118.700 0.030 0.000 2.381 103 N HA 0.025 4.766 4.740 0.000 0.000 0.182 103 N C 1.908 177.444 175.510 0.042 0.000 1.025 103 N CA 0.963 54.028 53.050 0.026 0.000 0.888 103 N CB -0.314 38.164 38.487 -0.016 0.000 0.965 103 N HN 0.457 nan 8.380 nan 0.000 0.438 104 G N 1.393 110.227 108.800 0.057 0.000 2.596 104 G HA2 -0.367 3.593 3.960 0.000 0.000 0.295 104 G HA3 -0.367 3.593 3.960 0.000 0.000 0.295 104 G C 0.799 175.594 174.900 -0.174 0.000 1.240 104 G CA 0.530 45.673 45.100 0.072 0.000 0.985 104 G HN 0.266 nan 8.290 nan 0.000 0.555 105 M N 1.547 120.805 119.600 -0.570 0.000 2.659 105 M HA 0.034 4.515 4.480 0.000 0.000 0.243 105 M C 2.025 178.088 176.300 -0.396 0.000 1.111 105 M CA 0.507 55.275 55.300 -0.886 0.000 1.070 105 M CB -0.354 30.805 32.600 -2.401 0.000 1.525 105 M HN 0.472 nan 8.290 nan 0.000 0.517 106 N N 1.150 119.806 118.700 -0.074 0.000 2.519 106 N HA -0.100 4.640 4.740 0.000 0.000 0.186 106 N C 1.637 177.197 175.510 0.084 0.000 1.062 106 N CA 1.113 54.283 53.050 0.200 0.000 0.910 106 N CB -0.042 38.559 38.487 0.189 0.000 0.958 106 N HN 0.366 nan 8.380 nan 0.000 0.445 107 A N 0.514 123.280 122.820 -0.091 0.000 1.978 107 A HA -0.126 4.194 4.320 0.000 0.000 0.220 107 A C 0.731 178.147 177.584 -0.281 0.000 1.170 107 A CA 0.692 52.557 52.037 -0.287 0.000 0.636 107 A CB -0.246 18.358 19.000 -0.660 0.000 0.810 107 A HN 0.302 nan 8.150 nan 0.000 0.448 108 W N 0.145 121.438 121.300 -0.011 0.000 2.308 108 W HA 0.392 5.052 4.660 0.000 0.000 0.311 108 W C 0.701 177.300 176.519 0.134 0.000 1.088 108 W CA -0.891 56.483 57.345 0.048 0.000 1.309 108 W CB 1.021 30.479 29.460 -0.003 0.000 1.229 108 W HN -0.013 nan 8.180 nan 0.000 0.427 109 V N 3.877 123.949 119.914 0.262 0.000 2.287 109 V HA -0.349 3.771 4.120 0.000 0.000 0.248 109 V C 2.341 178.532 176.094 0.162 0.000 1.053 109 V CA 2.746 65.153 62.300 0.178 0.000 1.027 109 V CB -1.102 30.789 31.823 0.114 0.000 0.646 109 V HN 0.713 nan 8.190 nan 0.000 0.447 110 A N -1.042 121.888 122.820 0.184 0.000 1.940 110 A HA -0.297 4.023 4.320 0.000 0.000 0.219 110 A C 1.955 179.590 177.584 0.084 0.000 1.176 110 A CA 2.079 54.180 52.037 0.108 0.000 0.631 110 A CB -0.920 18.172 19.000 0.153 0.000 0.814 110 A HN 0.759 nan 8.150 nan 0.000 0.446 111 W N 0.700 122.004 121.300 0.007 0.000 2.355 111 W HA -0.163 4.497 4.660 0.000 0.000 0.309 111 W C 2.403 178.894 176.519 -0.047 0.000 1.206 111 W CA 1.965 59.275 57.345 -0.058 0.000 1.284 111 W CB -0.149 29.259 29.460 -0.087 0.000 1.145 111 W HN 0.226 nan 8.180 nan 0.000 0.502 112 R N 0.008 120.573 120.500 0.107 0.000 2.083 112 R HA -0.183 4.157 4.340 0.000 0.000 0.237 112 R C 1.905 178.069 176.300 -0.227 0.000 1.137 112 R CA 2.026 58.056 56.100 -0.115 0.000 0.951 112 R CB -1.064 29.295 30.300 0.098 0.000 0.851 112 R HN 0.438 nan 8.270 nan 0.000 0.434 113 N N -0.301 118.310 118.700 -0.149 0.000 2.216 113 N HA -0.061 4.679 4.740 0.000 0.000 0.183 113 N C 1.528 176.873 175.510 -0.275 0.000 1.017 113 N CA 0.570 53.515 53.050 -0.176 0.000 0.861 113 N CB 0.179 38.590 38.487 -0.128 0.000 0.986 113 N HN 0.066 nan 8.380 nan 0.000 0.428 114 R N -0.775 119.502 120.500 -0.371 0.000 2.394 114 R HA 0.283 4.624 4.340 0.000 0.000 0.220 114 R C 0.983 177.056 176.300 -0.378 0.000 0.887 114 R CA 0.286 56.077 56.100 -0.515 0.000 1.034 114 R CB 0.066 29.715 30.300 -1.084 0.000 1.179 114 R HN 0.292 nan 8.270 nan 0.000 0.561 115 c N 0.143 118.474 118.600 -0.448 0.000 2.544 115 c HA 0.267 4.838 4.570 0.000 0.000 0.475 115 c C 1.123 174.845 174.090 -0.613 0.000 1.360 115 c CA -0.548 55.510 56.329 -0.452 0.000 2.555 115 c CB 0.428 42.638 42.510 -0.500 0.000 3.012 115 c HN 0.202 nan 8.230 nan 0.000 0.552 116 K N 1.389 121.144 120.400 -1.074 0.000 2.436 116 K HA 0.338 4.659 4.320 0.000 0.000 0.282 116 K C 1.106 177.462 176.600 -0.405 0.000 1.044 116 K CA 1.243 56.966 56.287 -0.940 0.000 1.028 116 K CB -0.171 31.623 32.500 -1.175 0.000 0.919 116 K HN 0.686 nan 8.250 nan 0.000 0.474 117 G N 2.472 111.137 108.800 -0.225 0.000 2.176 117 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 117 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 117 G C 0.208 175.062 174.900 -0.077 0.000 0.979 117 G CA 0.583 45.612 45.100 -0.117 0.000 0.641 117 G HN 0.829 nan 8.290 nan 0.000 0.530 118 T N -2.230 112.278 114.554 -0.076 0.000 2.884 118 T HA 0.552 4.902 4.350 0.000 0.000 0.277 118 T C -0.073 174.652 174.700 0.042 0.000 0.976 118 T CA 0.288 62.383 62.100 -0.009 0.000 0.956 118 T CB 1.950 70.831 68.868 0.021 0.000 1.113 118 T HN 0.069 nan 8.240 nan 0.000 0.554 119 D N 1.066 121.507 120.400 0.068 0.000 2.551 119 D HA 0.148 4.788 4.640 0.000 0.000 0.223 119 D C 1.626 178.023 176.300 0.162 0.000 1.144 119 D CA -0.397 53.652 54.000 0.082 0.000 1.025 119 D CB -0.377 40.449 40.800 0.043 0.000 1.085 119 D HN 0.507 nan 8.370 nan 0.000 0.506 120 V N 1.266 121.301 119.914 0.203 0.000 2.594 120 V HA -0.210 3.910 4.120 0.000 0.000 0.253 120 V C 2.005 178.304 176.094 0.341 0.000 1.069 120 V CA 1.205 63.706 62.300 0.335 0.000 1.082 120 V CB -0.785 31.179 31.823 0.235 0.000 0.680 120 V HN 0.275 nan 8.190 nan 0.000 0.469 121 Q N 0.832 120.754 119.800 0.204 0.000 2.364 121 Q HA 0.155 4.495 4.340 0.000 0.000 0.207 121 Q C 2.182 178.258 176.000 0.127 0.000 0.970 121 Q CA 1.345 57.246 55.803 0.164 0.000 0.888 121 Q CB -0.681 28.123 28.738 0.111 0.000 0.951 121 Q HN 0.779 nan 8.270 nan 0.000 0.469 122 A N -0.951 121.917 122.820 0.081 0.000 2.024 122 A HA -0.177 4.143 4.320 0.000 0.000 0.220 122 A C 1.388 178.888 177.584 -0.141 0.000 1.164 122 A CA 1.148 53.144 52.037 -0.067 0.000 0.643 122 A CB -0.930 17.970 19.000 -0.167 0.000 0.806 122 A HN 0.623 nan 8.150 nan 0.000 0.451 123 W N -0.031 121.313 121.300 0.073 0.000 2.595 123 W HA 0.072 4.732 4.660 0.000 0.000 0.257 123 W C 1.664 178.223 176.519 0.067 0.000 1.267 123 W CA 0.952 58.348 57.345 0.085 0.000 1.300 123 W CB -0.131 29.396 29.460 0.111 0.000 1.120 123 W HN 0.528 nan 8.180 nan 0.000 0.618 124 I N -2.691 118.008 120.570 0.215 0.000 4.082 124 I HA 0.355 4.525 4.170 0.000 0.000 0.337 124 I C 0.635 176.797 176.117 0.075 0.000 1.352 124 I CA -0.457 60.928 61.300 0.141 0.000 1.097 124 I CB -0.156 37.929 38.000 0.141 0.000 1.048 124 I HN -0.355 nan 8.210 nan 0.000 0.393 125 R N 1.819 122.345 120.500 0.043 0.000 2.441 125 R HA 0.488 4.828 4.340 0.000 0.000 0.284 125 R C 1.019 177.321 176.300 0.003 0.000 1.070 125 R CA 0.639 56.748 56.100 0.015 0.000 1.047 125 R CB 0.970 31.265 30.300 -0.008 0.000 1.016 125 R HN 0.476 nan 8.270 nan 0.000 0.477 126 G N 1.249 110.051 108.800 0.005 0.000 2.157 126 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 126 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 126 G C -0.184 174.721 174.900 0.009 0.000 0.979 126 G CA -0.195 44.906 45.100 0.001 0.000 0.650 126 G HN 0.611 nan 8.290 nan 0.000 0.529 127 c N 1.848 120.459 118.600 0.017 0.000 2.351 127 c HA 0.678 5.248 4.570 0.000 0.000 0.326 127 c C 0.647 174.749 174.090 0.019 0.000 1.272 127 c CA -1.428 54.913 56.329 0.020 0.000 1.650 127 c CB 1.166 43.693 42.510 0.028 0.000 2.257 127 c HN 0.430 nan 8.230 nan 0.000 0.505 128 R N 3.367 123.876 120.500 0.015 0.000 2.429 128 R HA 0.302 4.643 4.340 0.000 0.000 0.302 128 R C -0.204 176.107 176.300 0.018 0.000 1.268 128 R CA 0.098 56.207 56.100 0.015 0.000 1.090 128 R CB -0.169 30.138 30.300 0.011 0.000 1.102 128 R HN 0.703 nan 8.270 nan 0.000 0.522 129 L N 0.000 121.236 121.223 0.021 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.854 54.840 0.024 0.000 0.813 129 L CB 0.000 42.078 42.059 0.031 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502