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_Z 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 0.000 176.580 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 2 V N 5.093 124.976 119.914 -0.052 0.000 2.333 2 V HA 0.401 4.521 4.120 0.000 0.000 0.274 2 V C -0.313 175.778 176.094 -0.005 0.000 1.028 2 V CA -0.480 61.850 62.300 0.049 0.000 0.851 2 V CB 0.273 32.133 31.823 0.061 0.000 1.000 2 V HN 0.546 nan 8.190 nan 0.000 0.456 3 F N 2.767 122.738 119.950 0.035 0.000 2.429 3 F HA 0.540 5.068 4.527 0.000 0.000 0.348 3 F C 1.343 177.077 175.800 -0.110 0.000 1.109 3 F CA 0.398 58.357 58.000 -0.068 0.000 1.232 3 F CB 0.917 39.822 39.000 -0.159 0.000 1.157 3 F HN 0.563 nan 8.300 nan 0.000 0.564 4 G N 2.475 111.301 108.800 0.043 0.000 2.527 4 G HA2 0.120 4.081 3.960 0.000 0.000 0.248 4 G HA3 0.120 4.081 3.960 0.000 0.000 0.248 4 G C 0.887 175.617 174.900 -0.282 0.000 1.231 4 G CA -0.526 44.549 45.100 -0.042 0.000 0.838 4 G HN 0.824 nan 8.290 nan 0.000 0.570 5 R N 0.325 120.629 120.500 -0.327 0.000 2.094 5 R HA -0.166 4.174 4.340 0.000 0.000 0.239 5 R C 2.315 178.495 176.300 -0.201 0.000 1.137 5 R CA 2.340 58.198 56.100 -0.402 0.000 0.943 5 R CB -0.595 29.741 30.300 0.058 0.000 0.850 5 R HN 0.555 nan 8.270 nan 0.000 0.433 6 c N 0.231 118.788 118.600 -0.072 0.000 2.475 6 c HA 0.017 4.587 4.570 0.000 0.000 0.279 6 c C 2.501 176.578 174.090 -0.022 0.000 1.322 6 c CA 0.424 56.738 56.329 -0.026 0.000 1.734 6 c CB -0.657 41.854 42.510 0.001 0.000 2.005 6 c HN 0.642 nan 8.230 nan 0.000 0.495 7 E N 0.689 120.888 120.200 -0.002 0.000 2.097 7 E HA -0.270 4.080 4.350 0.000 0.000 0.196 7 E C 2.015 178.666 176.600 0.085 0.000 1.000 7 E CA 1.296 57.746 56.400 0.083 0.000 0.804 7 E CB -0.168 29.614 29.700 0.136 0.000 0.740 7 E HN 0.515 nan 8.360 nan 0.000 0.454 8 L N 0.674 121.847 121.223 -0.083 0.000 2.056 8 L HA -0.032 4.308 4.340 0.000 0.000 0.207 8 L C 2.286 178.996 176.870 -0.266 0.000 1.078 8 L CA 2.057 56.653 54.840 -0.406 0.000 0.749 8 L CB -0.705 40.968 42.059 -0.642 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.408 122.322 122.820 -0.149 0.000 1.908 9 A HA -0.166 4.154 4.320 0.000 0.000 0.218 9 A C 2.438 180.000 177.584 -0.035 0.000 1.181 9 A CA 1.961 53.965 52.037 -0.055 0.000 0.627 9 A CB -1.152 17.853 19.000 0.008 0.000 0.818 9 A HN 0.572 nan 8.150 nan 0.000 0.445 10 A N -0.319 122.487 122.820 -0.023 0.000 1.898 10 A HA 0.221 4.541 4.320 0.000 0.000 0.216 10 A C 2.509 180.098 177.584 0.008 0.000 1.181 10 A CA 1.935 53.974 52.037 0.004 0.000 0.620 10 A CB -0.992 18.021 19.000 0.022 0.000 0.819 10 A HN 1.041 nan 8.150 nan 0.000 0.442 11 A N -0.443 122.371 122.820 -0.009 0.000 1.877 11 A HA -0.136 4.185 4.320 0.000 0.000 0.216 11 A C 2.274 179.864 177.584 0.011 0.000 1.186 11 A CA 1.873 53.922 52.037 0.020 0.000 0.620 11 A CB -0.542 18.402 19.000 -0.094 0.000 0.822 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 M N -1.050 118.472 119.600 -0.130 0.000 2.175 12 M HA -0.121 4.360 4.480 0.000 0.000 0.264 12 M C 2.282 178.533 176.300 -0.082 0.000 1.063 12 M CA 1.778 56.980 55.300 -0.162 0.000 1.119 12 M CB -0.269 32.212 32.600 -0.199 0.000 1.377 12 M HN 0.454 nan 8.290 nan 0.000 0.415 13 K N 0.556 120.935 120.400 -0.034 0.000 2.032 13 K HA -0.211 4.109 4.320 0.000 0.000 0.209 13 K C 2.132 178.726 176.600 -0.010 0.000 1.048 13 K CA 1.512 57.794 56.287 -0.009 0.000 0.927 13 K CB -0.109 32.397 32.500 0.009 0.000 0.712 13 K HN 0.173 nan 8.250 nan 0.000 0.441 14 R N -0.209 120.294 120.500 0.005 0.000 2.105 14 R HA -0.129 4.211 4.340 0.000 0.000 0.239 14 R C 1.403 177.640 176.300 -0.105 0.000 1.135 14 R CA 1.505 57.586 56.100 -0.032 0.000 0.967 14 R CB -0.127 30.166 30.300 -0.011 0.000 0.861 14 R HN 0.430 nan 8.270 nan 0.000 0.442 15 H N -1.148 117.849 119.070 -0.122 0.000 2.555 15 H HA 0.101 4.658 4.556 0.000 0.000 0.283 15 H C 0.590 175.796 175.328 -0.203 0.000 1.037 15 H CA 0.552 56.503 56.048 -0.162 0.000 1.169 15 H CB 0.510 30.149 29.762 -0.206 0.000 1.375 15 H HN 0.568 nan 8.280 nan 0.000 0.582 16 G N 1.439 110.195 108.800 -0.072 0.000 2.198 16 G HA2 -0.268 3.693 3.960 0.000 0.000 0.257 16 G HA3 -0.268 3.693 3.960 0.000 0.000 0.257 16 G C 0.851 175.679 174.900 -0.119 0.000 1.042 16 G CA 0.210 45.269 45.100 -0.070 0.000 0.791 16 G HN 0.444 nan 8.290 nan 0.000 0.502 17 L N -0.498 120.601 121.223 -0.207 0.000 2.567 17 L HA 0.202 4.542 4.340 0.000 0.000 0.225 17 L C 1.157 178.023 176.870 -0.006 0.000 1.119 17 L CA -0.040 54.586 54.840 -0.357 0.000 0.871 17 L CB 0.161 41.728 42.059 -0.820 0.000 1.036 17 L HN 0.220 nan 8.230 nan 0.000 0.459 18 D N 1.102 121.541 120.400 0.064 0.000 2.358 18 D HA -0.025 4.615 4.640 0.000 0.000 0.258 18 D C 0.612 177.020 176.300 0.179 0.000 1.223 18 D CA 0.335 54.425 54.000 0.150 0.000 0.886 18 D CB 0.264 41.124 40.800 0.100 0.000 1.120 18 D HN 0.043 nan 8.370 nan 0.000 0.482 19 N N 2.945 121.789 118.700 0.240 0.000 2.776 19 N HA -0.294 4.446 4.740 0.000 0.000 0.249 19 N C -1.339 174.302 175.510 0.218 0.000 1.111 19 N CA 0.350 53.520 53.050 0.200 0.000 0.711 19 N CB -2.034 36.521 38.487 0.114 0.000 1.065 19 N HN 0.469 nan 8.380 nan 0.000 0.556 20 Y N 1.843 122.263 120.300 0.200 0.000 2.436 20 Y HA 0.313 4.863 4.550 0.001 0.000 0.336 20 Y C 0.737 176.798 175.900 0.269 0.000 1.049 20 Y CA -0.233 57.969 58.100 0.170 0.000 1.294 20 Y CB 0.493 38.996 38.460 0.071 0.000 1.179 20 Y HN 0.149 nan 8.280 nan 0.000 0.520 21 R N 4.343 124.639 120.500 -0.341 0.000 3.387 21 R HA -0.216 4.124 4.340 0.000 0.000 0.254 21 R C 0.962 177.265 176.300 0.005 0.000 1.006 21 R CA 0.955 56.947 56.100 -0.179 0.000 0.677 21 R CB -2.302 27.890 30.300 -0.179 0.000 1.063 21 R HN 1.392 nan 8.270 nan 0.000 0.453 22 G N -1.608 107.183 108.800 -0.016 0.000 2.148 22 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 22 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 22 G C -0.352 174.424 174.900 -0.206 0.000 0.981 22 G CA 0.458 45.488 45.100 -0.116 0.000 0.670 22 G HN 0.418 nan 8.290 nan 0.000 0.528 23 Y N 2.004 122.388 120.300 0.140 0.000 2.356 23 Y HA 0.540 5.091 4.550 0.001 0.000 0.334 23 Y C 1.109 177.136 175.900 0.212 0.000 0.958 23 Y CA -0.381 57.789 58.100 0.118 0.000 1.196 23 Y CB 1.333 39.795 38.460 0.004 0.000 1.137 23 Y HN 0.371 nan 8.280 nan 0.000 0.485 24 S N 2.302 118.156 115.700 0.257 0.000 2.576 24 S HA -0.001 4.469 4.470 0.000 0.000 0.272 24 S C 1.199 175.981 174.600 0.303 0.000 1.352 24 S CA -0.737 57.606 58.200 0.239 0.000 1.021 24 S CB 0.823 64.122 63.200 0.165 0.000 0.887 24 S HN 0.752 nan 8.310 nan 0.000 0.542 25 L N 2.783 124.179 121.223 0.289 0.000 2.021 25 L HA 0.003 4.343 4.340 0.000 0.000 0.215 25 L C 2.469 179.509 176.870 0.283 0.000 1.074 25 L CA 2.545 57.575 54.840 0.317 0.000 0.760 25 L CB -1.604 40.572 42.059 0.194 0.000 0.889 25 L HN 1.008 nan 8.230 nan 0.000 0.433 26 G N -0.949 107.990 108.800 0.232 0.000 2.462 26 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 26 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 26 G C 1.492 176.499 174.900 0.178 0.000 1.121 26 G CA 0.855 46.106 45.100 0.252 0.000 0.758 26 G HN 0.495 nan 8.290 nan 0.000 0.559 27 N N 0.287 119.052 118.700 0.109 0.000 2.104 27 N HA -0.125 4.615 4.740 0.000 0.000 0.190 27 N C 1.962 177.325 175.510 -0.245 0.000 1.024 27 N CA 1.350 54.391 53.050 -0.016 0.000 0.853 27 N CB -0.313 38.057 38.487 -0.194 0.000 1.008 27 N HN 0.632 nan 8.380 nan 0.000 0.424 28 W N 1.015 122.261 121.300 -0.090 0.000 2.418 28 W HA 0.005 4.664 4.660 -0.000 0.000 0.292 28 W C 2.338 178.737 176.519 -0.199 0.000 1.213 28 W CA -0.052 57.151 57.345 -0.235 0.000 1.283 28 W CB -0.710 28.608 29.460 -0.237 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.212 119.756 119.914 0.090 0.000 2.295 29 V HA -0.345 3.775 4.120 0.000 0.000 0.246 29 V C 2.194 178.171 176.094 -0.196 0.000 1.049 29 V CA 1.765 64.091 62.300 0.043 0.000 1.024 29 V CB -1.341 30.574 31.823 0.154 0.000 0.648 29 V HN 0.433 nan 8.190 nan 0.000 0.447 30 c N 0.473 118.798 118.600 -0.457 0.000 2.432 30 c HA -0.098 4.472 4.570 0.000 0.000 0.277 30 c C 3.117 176.974 174.090 -0.388 0.000 1.249 30 c CA 0.884 56.673 56.329 -0.900 0.000 1.725 30 c CB -1.229 40.895 42.510 -0.642 0.000 2.028 30 c HN 0.584 nan 8.230 nan 0.000 0.477 31 A N 0.538 123.258 122.820 -0.166 0.000 1.883 31 A HA 0.039 4.359 4.320 0.000 0.000 0.217 31 A C 2.514 179.985 177.584 -0.187 0.000 1.186 31 A CA 2.475 54.438 52.037 -0.122 0.000 0.624 31 A CB -1.312 17.495 19.000 -0.321 0.000 0.822 31 A HN 0.901 nan 8.150 nan 0.000 0.444 32 A N -0.170 122.540 122.820 -0.184 0.000 1.908 32 A HA -0.207 4.113 4.320 0.000 0.000 0.218 32 A C 2.065 179.462 177.584 -0.311 0.000 1.181 32 A CA 2.552 54.518 52.037 -0.118 0.000 0.627 32 A CB -0.459 18.580 19.000 0.065 0.000 0.818 32 A HN 0.506 nan 8.150 nan 0.000 0.445 33 K N -0.546 119.454 120.400 -0.667 0.000 1.991 33 K HA -0.119 4.202 4.320 0.000 0.000 0.212 33 K C 1.287 177.326 176.600 -0.934 0.000 1.049 33 K CA 2.093 57.589 56.287 -1.318 0.000 0.932 33 K CB -0.643 30.821 32.500 -1.727 0.000 0.717 33 K HN 0.391 nan 8.250 nan 0.000 0.441 34 F N 0.965 120.698 119.950 -0.362 0.000 2.664 34 F HA 0.148 4.675 4.527 0.000 0.000 0.296 34 F C 2.071 177.798 175.800 -0.122 0.000 1.125 34 F CA 0.336 58.213 58.000 -0.205 0.000 1.444 34 F CB 0.011 38.915 39.000 -0.160 0.000 1.114 34 F HN 0.060 nan 8.300 nan 0.000 0.576 35 E N 0.108 120.311 120.200 0.005 0.000 2.016 35 E HA -0.098 4.252 4.350 0.000 0.000 0.190 35 E C 2.029 178.624 176.600 -0.009 0.000 0.985 35 E CA 1.827 58.246 56.400 0.032 0.000 0.802 35 E CB -0.453 29.271 29.700 0.040 0.000 0.762 35 E HN 0.377 nan 8.360 nan 0.000 0.448 36 S N -0.672 114.985 115.700 -0.072 0.000 2.733 36 S HA 0.110 4.581 4.470 0.000 0.000 0.247 36 S C 0.467 175.007 174.600 -0.099 0.000 1.043 36 S CA 0.147 58.318 58.200 -0.047 0.000 1.066 36 S CB 0.261 63.464 63.200 0.005 0.000 1.045 36 S HN 0.087 nan 8.310 nan 0.000 0.586 37 N N 1.206 119.752 118.700 -0.256 0.000 2.735 37 N HA -0.229 4.511 4.740 0.000 0.000 0.248 37 N C -0.465 174.902 175.510 -0.238 0.000 1.083 37 N CA 0.913 53.741 53.050 -0.370 0.000 0.703 37 N CB -2.331 36.047 38.487 -0.183 0.000 1.005 37 N HN 0.573 nan 8.380 nan 0.000 0.550 38 F N -3.921 115.997 119.950 -0.053 0.000 2.953 38 F HA -0.272 4.255 4.527 0.000 0.000 0.292 38 F C 0.777 176.635 175.800 0.097 0.000 0.747 38 F CA 0.743 58.752 58.000 0.015 0.000 1.222 38 F CB -2.132 36.904 39.000 0.060 0.000 1.457 38 F HN 0.410 nan 8.300 nan 0.000 0.383 39 N N 0.798 119.615 118.700 0.194 0.000 2.437 39 N HA 0.335 5.075 4.740 0.000 0.000 0.259 39 N C 1.127 176.721 175.510 0.140 0.000 0.983 39 N CA 0.535 53.677 53.050 0.154 0.000 0.937 39 N CB 1.241 39.780 38.487 0.086 0.000 1.122 39 N HN 0.189 nan 8.380 nan 0.000 0.499 40 T N 0.744 115.397 114.554 0.166 0.000 2.962 40 T HA -0.110 4.240 4.350 0.000 0.000 0.270 40 T C 0.882 175.648 174.700 0.109 0.000 1.088 40 T CA 1.195 63.381 62.100 0.143 0.000 1.127 40 T CB -0.091 68.875 68.868 0.164 0.000 0.883 40 T HN 0.599 nan 8.240 nan 0.000 0.493 41 Q N 0.657 120.513 119.800 0.092 0.000 2.280 41 Q HA 0.484 4.825 4.340 0.000 0.000 0.201 41 Q C 0.719 176.763 176.000 0.073 0.000 0.890 41 Q CA -0.265 55.587 55.803 0.083 0.000 0.947 41 Q CB 0.370 29.146 28.738 0.062 0.000 1.081 41 Q HN 0.683 nan 8.270 nan 0.000 0.502 42 A N 1.821 124.679 122.820 0.063 0.000 2.511 42 A HA 0.285 4.605 4.320 0.000 0.000 0.242 42 A C 0.419 178.008 177.584 0.008 0.000 1.069 42 A CA 0.272 52.329 52.037 0.033 0.000 0.763 42 A CB 0.141 19.158 19.000 0.027 0.000 1.001 42 A HN 0.223 nan 8.150 nan 0.000 0.498 43 T N -0.135 114.393 114.554 -0.043 0.000 2.900 43 T HA 0.639 4.989 4.350 0.000 0.000 0.295 43 T C -0.836 173.781 174.700 -0.137 0.000 1.044 43 T CA -0.879 61.124 62.100 -0.161 0.000 0.995 43 T CB 1.572 70.335 68.868 -0.175 0.000 1.072 43 T HN 0.682 nan 8.240 nan 0.000 0.473 44 N N 0.396 118.983 118.700 -0.189 0.000 2.500 44 N HA 0.373 5.113 4.740 0.000 0.000 0.291 44 N C -1.054 174.383 175.510 -0.121 0.000 1.092 44 N CA -0.656 52.328 53.050 -0.109 0.000 0.890 44 N CB 1.918 40.370 38.487 -0.057 0.000 1.466 44 N HN 0.752 nan 8.380 nan 0.000 0.507 45 R N 2.752 123.202 120.500 -0.083 0.000 2.389 45 R HA 0.346 4.686 4.340 0.000 0.000 0.295 45 R C -0.496 175.786 176.300 -0.030 0.000 1.075 45 R CA -0.275 55.790 56.100 -0.059 0.000 1.005 45 R CB 0.229 30.507 30.300 -0.038 0.000 0.987 45 R HN 0.567 nan 8.270 nan 0.000 0.452 46 N N 1.323 120.013 118.700 -0.018 0.000 2.482 46 N HA 0.060 4.800 4.740 0.000 0.000 0.279 46 N C 0.635 176.146 175.510 0.002 0.000 1.182 46 N CA 0.045 53.095 53.050 -0.001 0.000 0.969 46 N CB 1.597 40.091 38.487 0.013 0.000 1.201 46 N HN 0.746 nan 8.380 nan 0.000 0.523 47 T N -2.716 111.842 114.554 0.006 0.000 2.962 47 T HA -0.167 4.183 4.350 0.000 0.000 0.270 47 T C 0.934 175.637 174.700 0.004 0.000 1.088 47 T CA 1.055 63.158 62.100 0.005 0.000 1.127 47 T CB -0.219 68.653 68.868 0.006 0.000 0.883 47 T HN 0.594 nan 8.240 nan 0.000 0.493 48 D N 1.272 121.676 120.400 0.007 0.000 2.363 48 D HA 0.156 4.796 4.640 0.000 0.000 0.226 48 D C 1.714 178.011 176.300 -0.004 0.000 1.020 48 D CA 0.735 54.737 54.000 0.003 0.000 0.892 48 D CB -0.848 39.957 40.800 0.008 0.000 0.900 48 D HN 0.630 nan 8.370 nan 0.000 0.531 49 G N 0.056 108.855 108.800 -0.000 0.000 2.175 49 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 49 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 49 G C 0.418 175.322 174.900 0.007 0.000 0.982 49 G CA 0.490 45.590 45.100 -0.000 0.000 0.641 49 G HN 0.839 nan 8.290 nan 0.000 0.527 50 S N -0.461 115.245 115.700 0.011 0.000 2.645 50 S HA 0.762 5.232 4.470 0.000 0.000 0.266 50 S C 0.008 174.625 174.600 0.028 0.000 1.258 50 S CA 0.672 58.893 58.200 0.034 0.000 0.990 50 S CB 2.066 65.289 63.200 0.038 0.000 0.967 50 S HN 0.716 nan 8.310 nan 0.000 0.556 51 T N 1.429 116.016 114.554 0.055 0.000 2.893 51 T HA 0.460 4.810 4.350 0.000 0.000 0.293 51 T C -1.588 173.016 174.700 -0.161 0.000 1.027 51 T CA -0.762 61.266 62.100 -0.121 0.000 0.988 51 T CB 1.409 70.119 68.868 -0.263 0.000 1.043 51 T HN 0.647 nan 8.240 nan 0.000 0.461 52 D N 1.497 121.745 120.400 -0.253 0.000 2.175 52 D HA 0.415 5.055 4.640 0.000 0.000 0.248 52 D C -0.927 175.186 176.300 -0.312 0.000 1.047 52 D CA -0.023 53.912 54.000 -0.109 0.000 0.883 52 D CB 1.229 42.026 40.800 -0.005 0.000 1.180 52 D HN 0.436 nan 8.370 nan 0.000 0.438 53 Y N -0.005 120.349 120.300 0.090 0.000 2.406 53 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 53 Y C 1.012 176.959 175.900 0.078 0.000 0.975 53 Y CA -0.393 57.753 58.100 0.076 0.000 1.056 53 Y CB 2.251 40.755 38.460 0.072 0.000 1.210 53 Y HN 0.675 nan 8.280 nan 0.000 0.448 54 G N 1.775 110.698 108.800 0.204 0.000 2.698 54 G HA2 -0.286 3.674 3.960 0.000 0.000 0.225 54 G HA3 -0.286 3.674 3.960 0.000 0.000 0.225 54 G C 0.515 175.478 174.900 0.104 0.000 1.345 54 G CA -0.146 45.043 45.100 0.148 0.000 0.871 54 G HN 0.858 nan 8.290 nan 0.000 0.540 55 I N -0.289 120.328 120.570 0.078 0.000 2.423 55 I HA -0.015 4.155 4.170 0.000 0.000 0.254 55 I C 1.988 178.112 176.117 0.012 0.000 1.151 55 I CA 1.692 63.020 61.300 0.047 0.000 1.421 55 I CB -0.125 37.887 38.000 0.019 0.000 1.079 55 I HN 0.380 nan 8.210 nan 0.000 0.431 56 L N 0.157 121.402 121.223 0.037 0.000 2.857 56 L HA 0.213 4.553 4.340 0.000 0.000 0.249 56 L C 0.008 177.035 176.870 0.263 0.000 1.172 56 L CA -0.189 54.676 54.840 0.043 0.000 0.980 56 L CB 0.243 42.279 42.059 -0.037 0.000 1.299 56 L HN 0.144 nan 8.230 nan 0.000 0.535 57 Q N 1.276 121.198 119.800 0.203 0.000 2.454 57 Q HA -0.169 4.172 4.340 0.000 0.000 0.341 57 Q C -0.286 175.865 176.000 0.251 0.000 1.437 57 Q CA 0.980 56.904 55.803 0.202 0.000 0.935 57 Q CB -1.597 27.241 28.738 0.166 0.000 1.164 57 Q HN 0.494 nan 8.270 nan 0.000 0.373 58 I N 0.988 121.713 120.570 0.260 0.000 2.441 58 I HA 0.096 4.266 4.170 0.000 0.000 0.287 58 I C 0.986 177.277 176.117 0.291 0.000 1.049 58 I CA -0.303 61.126 61.300 0.214 0.000 1.381 58 I CB 0.802 38.909 38.000 0.178 0.000 1.409 58 I HN 0.160 nan 8.210 nan 0.000 0.523 59 N N 2.815 121.689 118.700 0.289 0.000 2.479 59 N HA 0.073 4.813 4.740 0.000 0.000 0.285 59 N C 0.981 176.716 175.510 0.375 0.000 1.075 59 N CA -0.278 52.965 53.050 0.322 0.000 0.967 59 N CB 1.141 39.791 38.487 0.273 0.000 1.137 59 N HN 0.579 nan 8.380 nan 0.000 0.472 60 S N 2.813 118.696 115.700 0.304 0.000 2.515 60 S HA -0.026 4.444 4.470 0.000 0.000 0.231 60 S C 1.778 176.404 174.600 0.044 0.000 0.987 60 S CA 0.109 58.431 58.200 0.203 0.000 0.936 60 S CB -0.113 63.229 63.200 0.237 0.000 0.766 60 S HN 0.515 nan 8.310 nan 0.000 0.528 61 R N 0.190 120.695 120.500 0.008 0.000 2.096 61 R HA 0.001 4.341 4.340 0.000 0.000 0.235 61 R C 0.882 176.831 176.300 -0.584 0.000 1.127 61 R CA 1.525 57.469 56.100 -0.261 0.000 0.968 61 R CB -0.317 29.862 30.300 -0.201 0.000 0.861 61 R HN 0.682 nan 8.270 nan 0.000 0.440 62 W N -2.902 118.267 121.300 -0.218 0.000 2.942 62 W HA 0.133 4.793 4.660 0.001 0.000 0.260 62 W C 1.404 177.556 176.519 -0.611 0.000 1.101 62 W CA -0.715 56.294 57.345 -0.560 0.000 1.436 62 W CB -0.251 28.621 29.460 -0.979 0.000 0.883 62 W HN 0.008 nan 8.180 nan 0.000 0.646 63 W N -0.210 121.201 121.300 0.184 0.000 2.735 63 W HA 0.244 4.904 4.660 0.000 0.000 0.264 63 W C 0.826 177.381 176.519 0.060 0.000 1.233 63 W CA 0.226 57.642 57.345 0.119 0.000 1.408 63 W CB -0.160 29.360 29.460 0.099 0.000 1.038 63 W HN -0.311 nan 8.180 nan 0.000 0.603 64 c N -0.834 117.888 118.600 0.203 0.000 3.171 64 c HA 0.659 5.229 4.570 0.000 0.000 0.308 64 c C -0.675 173.415 174.090 0.000 0.000 1.334 64 c CA -1.363 55.012 56.329 0.077 0.000 1.473 64 c CB 0.971 43.497 42.510 0.027 0.000 1.866 64 c HN 0.154 nan 8.230 nan 0.000 0.465 65 N N 0.920 119.594 118.700 -0.043 0.000 2.425 65 N HA 0.481 5.221 4.740 0.000 0.000 0.268 65 N C 0.036 175.493 175.510 -0.088 0.000 0.991 65 N CA -0.036 52.980 53.050 -0.056 0.000 0.931 65 N CB 0.979 39.439 38.487 -0.045 0.000 1.130 65 N HN 0.861 nan 8.380 nan 0.000 0.493 66 D N 2.171 122.536 120.400 -0.059 0.000 2.469 66 D HA 0.192 4.832 4.640 0.000 0.000 0.215 66 D C 1.060 177.359 176.300 -0.003 0.000 1.154 66 D CA 0.113 54.087 54.000 -0.043 0.000 0.832 66 D CB -0.363 40.453 40.800 0.026 0.000 1.008 66 D HN 0.672 nan 8.370 nan 0.000 0.506 67 G N 1.842 110.633 108.800 -0.015 0.000 2.189 67 G HA2 -0.392 3.568 3.960 0.000 0.000 0.267 67 G HA3 -0.392 3.568 3.960 0.000 0.000 0.267 67 G C 0.800 175.697 174.900 -0.005 0.000 0.975 67 G CA 0.622 45.714 45.100 -0.013 0.000 0.644 67 G HN 0.606 nan 8.290 nan 0.000 0.537 68 R N -0.893 119.610 120.500 0.006 0.000 2.592 68 R HA 0.420 4.761 4.340 0.000 0.000 0.439 68 R C -0.204 176.096 176.300 0.000 0.000 0.995 68 R CA 0.084 56.188 56.100 0.007 0.000 1.141 68 R CB -0.048 30.265 30.300 0.022 0.000 1.495 68 R HN 0.178 nan 8.270 nan 0.000 0.579 69 T N 2.361 116.906 114.554 -0.015 0.000 2.771 69 T HA 0.290 4.640 4.350 0.000 0.000 0.281 69 T C -1.835 172.821 174.700 -0.074 0.000 0.982 69 T CA -1.506 60.573 62.100 -0.035 0.000 0.978 69 T CB 1.794 70.644 68.868 -0.031 0.000 0.930 69 T HN -0.118 nan 8.240 nan 0.000 0.447 70 P HA -0.253 nan 4.420 nan 0.000 0.255 70 P C 0.729 177.965 177.300 -0.107 0.000 0.776 70 P CA 1.709 64.756 63.100 -0.088 0.000 1.093 70 P CB -0.123 31.513 31.700 -0.108 0.000 0.807 71 G N -1.921 106.785 108.800 -0.158 0.000 4.855 71 G HA2 0.376 4.336 3.960 0.000 0.000 0.275 71 G HA3 0.376 4.336 3.960 0.000 0.000 0.275 71 G C -0.174 174.564 174.900 -0.269 0.000 1.282 71 G CA 0.363 45.360 45.100 -0.172 0.000 0.930 71 G HN 0.509 nan 8.290 nan 0.000 0.575 72 S N 0.020 115.562 115.700 -0.263 0.000 2.549 72 S HA 0.118 4.589 4.470 0.000 0.000 0.278 72 S C 1.450 175.858 174.600 -0.319 0.000 1.344 72 S CA 0.191 58.189 58.200 -0.336 0.000 1.025 72 S CB 0.841 63.922 63.200 -0.197 0.000 0.851 72 S HN 0.431 nan 8.310 nan 0.000 0.530 73 R N 1.498 121.785 120.500 -0.356 0.000 2.257 73 R HA 0.219 4.559 4.340 0.000 0.000 0.195 73 R C 0.312 176.555 176.300 -0.094 0.000 0.921 73 R CA 0.573 56.546 56.100 -0.211 0.000 1.069 73 R CB -1.109 29.088 30.300 -0.171 0.000 1.115 73 R HN 0.969 nan 8.270 nan 0.000 0.571 74 N N 1.191 119.844 118.700 -0.079 0.000 2.726 74 N HA -0.157 4.583 4.740 0.000 0.000 0.253 74 N C 0.376 175.901 175.510 0.024 0.000 1.059 74 N CA -0.197 52.847 53.050 -0.010 0.000 0.701 74 N CB -0.726 37.754 38.487 -0.013 0.000 0.899 74 N HN 0.132 nan 8.380 nan 0.000 0.548 75 L N -0.828 120.403 121.223 0.013 0.000 2.275 75 L HA -0.122 4.218 4.340 0.000 0.000 0.215 75 L C 1.933 178.918 176.870 0.191 0.000 1.119 75 L CA 1.027 55.897 54.840 0.049 0.000 0.790 75 L CB -0.063 41.899 42.059 -0.161 0.000 0.919 75 L HN 0.567 nan 8.230 nan 0.000 0.443 76 c N -0.022 118.727 118.600 0.248 0.000 2.697 76 c HA 0.148 4.718 4.570 0.000 0.000 0.267 76 c C 0.922 175.080 174.090 0.114 0.000 1.278 76 c CA -0.692 55.762 56.329 0.209 0.000 1.708 76 c CB -1.522 41.129 42.510 0.235 0.000 1.860 76 c HN 0.569 nan 8.230 nan 0.000 0.589 77 N N 0.832 119.582 118.700 0.084 0.000 2.714 77 N HA -0.196 4.545 4.740 0.000 0.000 0.253 77 N C -0.824 174.706 175.510 0.033 0.000 1.024 77 N CA 0.801 53.879 53.050 0.047 0.000 0.726 77 N CB -0.787 37.725 38.487 0.041 0.000 0.908 77 N HN 0.498 nan 8.380 nan 0.000 0.542 78 I N 0.267 120.854 120.570 0.029 0.000 2.722 78 I HA 0.316 4.487 4.170 0.000 0.000 0.292 78 I C -2.282 173.823 176.117 -0.020 0.000 1.267 78 I CA -1.782 59.525 61.300 0.011 0.000 1.036 78 I CB 2.448 40.464 38.000 0.026 0.000 1.281 78 I HN -0.164 nan 8.210 nan 0.000 0.423 79 P HA 0.094 nan 4.420 nan 0.000 0.271 79 P C 0.626 177.840 177.300 -0.144 0.000 1.216 79 P CA -0.029 63.022 63.100 -0.083 0.000 0.776 79 P CB 0.684 32.345 31.700 -0.066 0.000 0.881 80 c N 1.444 119.876 118.600 -0.279 0.000 2.419 80 c HA -0.127 4.443 4.570 0.000 0.000 0.281 80 c C 2.949 176.767 174.090 -0.453 0.000 1.336 80 c CA 1.673 57.665 56.329 -0.562 0.000 1.770 80 c CB -1.912 39.811 42.510 -1.310 0.000 1.929 80 c HN 0.726 nan 8.230 nan 0.000 0.509 81 S N 1.909 117.448 115.700 -0.268 0.000 2.419 81 S HA -0.123 4.347 4.470 0.000 0.000 0.235 81 S C 1.866 176.439 174.600 -0.044 0.000 1.019 81 S CA 1.409 59.550 58.200 -0.099 0.000 0.982 81 S CB -0.434 62.735 63.200 -0.051 0.000 0.789 81 S HN 0.642 nan 8.310 nan 0.000 0.490 82 A N 1.502 124.290 122.820 -0.054 0.000 2.067 82 A HA 0.270 4.591 4.320 0.000 0.000 0.219 82 A C 2.121 179.707 177.584 0.003 0.000 1.158 82 A CA 0.956 52.983 52.037 -0.017 0.000 0.661 82 A CB -0.677 18.314 19.000 -0.015 0.000 0.801 82 A HN 0.596 nan 8.150 nan 0.000 0.452 83 L N -0.953 120.271 121.223 0.002 0.000 2.552 83 L HA 0.005 4.346 4.340 0.000 0.000 0.227 83 L C 1.285 178.205 176.870 0.084 0.000 1.146 83 L CA -0.026 54.843 54.840 0.049 0.000 0.858 83 L CB -0.090 42.020 42.059 0.085 0.000 0.969 83 L HN 0.231 nan 8.230 nan 0.000 0.451 84 L N -1.313 119.957 121.223 0.078 0.000 2.640 84 L HA 0.176 4.516 4.340 0.000 0.000 0.230 84 L C 1.330 178.243 176.870 0.071 0.000 1.123 84 L CA 0.478 55.375 54.840 0.095 0.000 0.900 84 L CB -0.289 41.835 42.059 0.109 0.000 1.146 84 L HN 0.028 nan 8.230 nan 0.000 0.484 85 S N -1.308 114.424 115.700 0.054 0.000 2.573 85 S HA -0.014 4.456 4.470 0.000 0.000 0.277 85 S C 1.745 176.383 174.600 0.063 0.000 1.346 85 S CA 0.227 58.456 58.200 0.047 0.000 1.034 85 S CB 0.802 64.024 63.200 0.037 0.000 0.879 85 S HN 0.273 nan 8.310 nan 0.000 0.528 86 S N 1.555 117.284 115.700 0.048 0.000 2.400 86 S HA -0.113 4.357 4.470 0.000 0.000 0.232 86 S C 0.560 175.220 174.600 0.099 0.000 1.025 86 S CA 1.239 59.466 58.200 0.046 0.000 0.993 86 S CB -0.359 62.839 63.200 -0.004 0.000 0.808 86 S HN 0.852 nan 8.310 nan 0.000 0.478 87 D N 1.220 121.667 120.400 0.079 0.000 2.336 87 D HA 0.088 4.728 4.640 0.000 0.000 0.249 87 D C 1.156 177.486 176.300 0.050 0.000 1.213 87 D CA -0.386 53.668 54.000 0.089 0.000 0.870 87 D CB 0.380 41.223 40.800 0.073 0.000 1.076 87 D HN 0.381 nan 8.370 nan 0.000 0.483 88 I N 1.003 121.563 120.570 -0.017 0.000 3.334 88 I HA -0.088 4.083 4.170 0.000 0.000 0.282 88 I C 1.261 177.242 176.117 -0.225 0.000 1.313 88 I CA 0.051 61.242 61.300 -0.182 0.000 1.396 88 I CB -0.366 37.404 38.000 -0.383 0.000 1.054 88 I HN 0.123 nan 8.210 nan 0.000 0.495 89 T N 2.143 116.667 114.554 -0.050 0.000 2.592 89 T HA -0.308 4.043 4.350 0.000 0.000 0.267 89 T C 2.131 176.828 174.700 -0.006 0.000 1.060 89 T CA 2.460 64.608 62.100 0.080 0.000 1.167 89 T CB -0.443 68.508 68.868 0.137 0.000 0.863 89 T HN 0.673 nan 8.240 nan 0.000 0.431 90 A N 0.926 123.741 122.820 -0.008 0.000 1.902 90 A HA -0.096 4.224 4.320 0.000 0.000 0.217 90 A C 2.651 180.217 177.584 -0.030 0.000 1.181 90 A CA 2.081 54.112 52.037 -0.010 0.000 0.623 90 A CB -0.920 18.083 19.000 0.005 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.578 115.092 115.700 -0.050 0.000 2.368 91 S HA -0.126 4.344 4.470 0.000 0.000 0.225 91 S C 1.922 176.447 174.600 -0.125 0.000 1.030 91 S CA 1.468 59.633 58.200 -0.059 0.000 0.999 91 S CB -0.406 62.756 63.200 -0.063 0.000 0.844 91 S HN 0.361 nan 8.310 nan 0.000 0.459 92 V N 2.786 122.578 119.914 -0.202 0.000 2.307 92 V HA -0.159 3.961 4.120 0.000 0.000 0.245 92 V C 2.105 178.041 176.094 -0.264 0.000 1.045 92 V CA 1.607 63.723 62.300 -0.306 0.000 1.024 92 V CB -0.858 30.770 31.823 -0.326 0.000 0.651 92 V HN 0.400 nan 8.190 nan 0.000 0.449 93 N N -0.346 118.262 118.700 -0.154 0.000 2.069 93 N HA -0.198 4.542 4.740 0.000 0.000 0.191 93 N C 1.873 177.331 175.510 -0.086 0.000 1.031 93 N CA 1.840 54.821 53.050 -0.115 0.000 0.852 93 N CB -1.071 37.388 38.487 -0.047 0.000 1.018 93 N HN 0.536 nan 8.380 nan 0.000 0.423 94 c N 0.910 119.479 118.600 -0.052 0.000 2.429 94 c HA 0.070 4.640 4.570 0.000 0.000 0.277 94 c C 2.757 176.796 174.090 -0.086 0.000 1.262 94 c CA 1.083 57.396 56.329 -0.026 0.000 1.733 94 c CB -1.273 41.250 42.510 0.021 0.000 2.010 94 c HN 0.488 nan 8.230 nan 0.000 0.483 95 A N 0.012 122.797 122.820 -0.058 0.000 1.933 95 A HA -0.162 4.158 4.320 0.000 0.000 0.218 95 A C 2.189 179.783 177.584 0.017 0.000 1.175 95 A CA 1.703 53.794 52.037 0.089 0.000 0.628 95 A CB -0.543 18.468 19.000 0.020 0.000 0.814 95 A HN 0.758 nan 8.150 nan 0.000 0.444 96 K N -0.323 119.945 120.400 -0.220 0.000 2.057 96 K HA -0.179 4.141 4.320 0.000 0.000 0.207 96 K C 2.179 178.817 176.600 0.063 0.000 1.049 96 K CA 1.689 57.834 56.287 -0.236 0.000 0.931 96 K CB -0.141 32.018 32.500 -0.569 0.000 0.714 96 K HN 0.521 nan 8.250 nan 0.000 0.440 97 K N 1.366 121.776 120.400 0.017 0.000 2.026 97 K HA -0.127 4.193 4.320 0.000 0.000 0.208 97 K C 1.997 178.604 176.600 0.012 0.000 1.048 97 K CA 1.252 57.583 56.287 0.074 0.000 0.929 97 K CB -0.084 32.487 32.500 0.117 0.000 0.713 97 K HN 0.020 nan 8.250 nan 0.000 0.439 98 I N 0.333 120.758 120.570 -0.242 0.000 2.163 98 I HA -0.257 3.913 4.170 0.000 0.000 0.243 98 I C 2.240 178.280 176.117 -0.127 0.000 1.085 98 I CA 1.001 61.998 61.300 -0.506 0.000 1.347 98 I CB -0.195 37.232 38.000 -0.955 0.000 1.044 98 I HN 0.073 nan 8.210 nan 0.000 0.408 99 V N -0.297 119.685 119.914 0.114 0.000 3.141 99 V HA -0.143 3.977 4.120 0.000 0.000 0.265 99 V C 2.098 178.329 176.094 0.228 0.000 1.126 99 V CA 1.647 64.083 62.300 0.226 0.000 1.141 99 V CB -0.080 32.008 31.823 0.441 0.000 0.743 99 V HN 0.354 nan 8.190 nan 0.000 0.492 100 S N -0.356 115.468 115.700 0.207 0.000 2.603 100 S HA 0.009 4.480 4.470 0.000 0.000 0.220 100 S C 0.640 175.308 174.600 0.115 0.000 0.967 100 S CA 0.179 58.481 58.200 0.170 0.000 0.920 100 S CB -0.217 63.090 63.200 0.178 0.000 0.773 100 S HN 0.814 nan 8.310 nan 0.000 0.529 101 D N 0.232 120.693 120.400 0.102 0.000 2.344 101 D HA 0.377 5.017 4.640 0.000 0.000 0.244 101 D C 1.501 177.841 176.300 0.067 0.000 1.134 101 D CA 0.261 54.306 54.000 0.075 0.000 0.930 101 D CB 0.692 41.534 40.800 0.071 0.000 1.175 101 D HN 0.028 nan 8.370 nan 0.000 0.437 102 G N 1.484 110.312 108.800 0.048 0.000 2.479 102 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 102 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 102 G C 1.236 176.170 174.900 0.057 0.000 1.115 102 G CA 0.295 45.424 45.100 0.047 0.000 0.757 102 G HN 0.515 nan 8.290 nan 0.000 0.560 103 N N 1.140 119.865 118.700 0.042 0.000 2.453 103 N HA 0.021 4.761 4.740 0.000 0.000 0.183 103 N C 1.860 177.405 175.510 0.059 0.000 1.041 103 N CA 0.945 54.020 53.050 0.041 0.000 0.900 103 N CB -0.083 38.407 38.487 0.004 0.000 0.961 103 N HN 0.446 nan 8.380 nan 0.000 0.443 104 G N 1.595 110.441 108.800 0.076 0.000 2.582 104 G HA2 -0.356 3.605 3.960 0.000 0.000 0.288 104 G HA3 -0.356 3.605 3.960 0.000 0.000 0.288 104 G C 0.776 175.605 174.900 -0.119 0.000 1.247 104 G CA 0.444 45.606 45.100 0.103 0.000 0.972 104 G HN 0.259 nan 8.290 nan 0.000 0.557 105 M N 1.521 120.822 119.600 -0.499 0.000 2.659 105 M HA 0.029 4.509 4.480 0.000 0.000 0.243 105 M C 2.015 178.147 176.300 -0.280 0.000 1.111 105 M CA 0.540 55.393 55.300 -0.745 0.000 1.070 105 M CB -0.373 30.856 32.600 -2.284 0.000 1.525 105 M HN 0.474 nan 8.290 nan 0.000 0.517 106 N N 1.152 119.839 118.700 -0.022 0.000 2.513 106 N HA -0.098 4.642 4.740 0.000 0.000 0.187 106 N C 1.594 177.153 175.510 0.081 0.000 1.056 106 N CA 1.116 54.294 53.050 0.214 0.000 0.907 106 N CB -0.022 38.582 38.487 0.196 0.000 0.954 106 N HN 0.370 nan 8.380 nan 0.000 0.445 107 A N 0.181 122.932 122.820 -0.114 0.000 2.070 107 A HA -0.100 4.221 4.320 0.000 0.000 0.220 107 A C 0.627 178.001 177.584 -0.349 0.000 1.159 107 A CA 0.502 52.340 52.037 -0.333 0.000 0.656 107 A CB -0.159 18.415 19.000 -0.710 0.000 0.800 107 A HN 0.277 nan 8.150 nan 0.000 0.453 108 W N -0.129 121.160 121.300 -0.018 0.000 2.291 108 W HA 0.393 5.053 4.660 0.000 0.000 0.312 108 W C 0.563 177.155 176.519 0.122 0.000 1.061 108 W CA -0.835 56.529 57.345 0.032 0.000 1.296 108 W CB 1.231 30.680 29.460 -0.018 0.000 1.223 108 W HN -0.056 nan 8.180 nan 0.000 0.421 109 V N 3.708 123.769 119.914 0.245 0.000 2.427 109 V HA -0.290 3.831 4.120 0.000 0.000 0.248 109 V C 2.230 178.416 176.094 0.154 0.000 1.051 109 V CA 2.554 64.954 62.300 0.167 0.000 1.048 109 V CB -0.837 31.046 31.823 0.100 0.000 0.666 109 V HN 0.699 nan 8.190 nan 0.000 0.456 110 A N -1.107 121.823 122.820 0.182 0.000 1.969 110 A HA -0.254 4.066 4.320 0.000 0.000 0.218 110 A C 1.939 179.588 177.584 0.108 0.000 1.169 110 A CA 1.670 53.781 52.037 0.122 0.000 0.635 110 A CB -0.778 18.317 19.000 0.158 0.000 0.810 110 A HN 0.756 nan 8.150 nan 0.000 0.445 111 W N 0.443 121.755 121.300 0.020 0.000 2.381 111 W HA -0.099 4.561 4.660 0.000 0.000 0.301 111 W C 2.322 178.818 176.519 -0.039 0.000 1.205 111 W CA 1.715 59.033 57.345 -0.045 0.000 1.285 111 W CB -0.148 29.260 29.460 -0.087 0.000 1.133 111 W HN 0.237 nan 8.180 nan 0.000 0.521 112 R N 0.112 120.686 120.500 0.124 0.000 2.083 112 R HA -0.186 4.154 4.340 0.000 0.000 0.237 112 R C 1.848 178.016 176.300 -0.221 0.000 1.137 112 R CA 2.307 58.356 56.100 -0.085 0.000 0.951 112 R CB -0.605 29.774 30.300 0.130 0.000 0.851 112 R HN 0.347 nan 8.270 nan 0.000 0.434 113 N N -0.996 117.617 118.700 -0.145 0.000 2.376 113 N HA -0.022 4.718 4.740 0.000 0.000 0.177 113 N C 1.260 176.616 175.510 -0.258 0.000 1.024 113 N CA 0.398 53.349 53.050 -0.165 0.000 0.893 113 N CB 0.349 38.773 38.487 -0.104 0.000 0.980 113 N HN 0.017 nan 8.380 nan 0.000 0.439 114 R N -0.785 119.507 120.500 -0.347 0.000 2.369 114 R HA 0.307 4.647 4.340 0.000 0.000 0.210 114 R C 1.131 177.165 176.300 -0.444 0.000 0.881 114 R CA 0.299 56.090 56.100 -0.515 0.000 1.031 114 R CB -0.243 29.487 30.300 -0.950 0.000 1.184 114 R HN 0.248 nan 8.270 nan 0.000 0.581 115 c N 0.687 119.009 118.600 -0.463 0.000 2.393 115 c HA 0.258 4.828 4.570 0.000 0.000 0.332 115 c C 1.228 174.975 174.090 -0.571 0.000 1.423 115 c CA -0.473 55.585 56.329 -0.453 0.000 2.097 115 c CB 0.198 42.401 42.510 -0.512 0.000 2.274 115 c HN 0.244 nan 8.230 nan 0.000 0.570 116 K N 1.151 120.957 120.400 -0.990 0.000 2.472 116 K HA 0.307 4.627 4.320 0.000 0.000 0.280 116 K C 1.052 177.434 176.600 -0.364 0.000 1.028 116 K CA 1.201 57.001 56.287 -0.811 0.000 1.045 116 K CB -0.174 31.700 32.500 -1.044 0.000 0.902 116 K HN 0.676 nan 8.250 nan 0.000 0.478 117 G N 2.503 111.182 108.800 -0.201 0.000 2.159 117 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 117 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 117 G C 0.114 174.967 174.900 -0.078 0.000 0.977 117 G CA 0.610 45.644 45.100 -0.110 0.000 0.652 117 G HN 0.823 nan 8.290 nan 0.000 0.531 118 T N -2.340 112.169 114.554 -0.075 0.000 2.952 118 T HA 0.550 4.900 4.350 0.000 0.000 0.286 118 T C -0.109 174.617 174.700 0.043 0.000 1.024 118 T CA 0.125 62.219 62.100 -0.010 0.000 1.029 118 T CB 2.095 70.973 68.868 0.018 0.000 1.094 118 T HN 0.055 nan 8.240 nan 0.000 0.515 119 D N 1.666 122.103 120.400 0.061 0.000 2.540 119 D HA 0.054 4.694 4.640 0.000 0.000 0.237 119 D C 1.682 178.075 176.300 0.156 0.000 1.181 119 D CA -0.261 53.785 54.000 0.077 0.000 1.119 119 D CB -0.390 40.433 40.800 0.038 0.000 1.119 119 D HN 0.524 nan 8.370 nan 0.000 0.498 120 V N 1.316 121.348 119.914 0.196 0.000 2.594 120 V HA -0.218 3.902 4.120 0.000 0.000 0.253 120 V C 2.004 178.306 176.094 0.346 0.000 1.069 120 V CA 1.195 63.694 62.300 0.331 0.000 1.082 120 V CB -0.709 31.265 31.823 0.250 0.000 0.680 120 V HN 0.262 nan 8.190 nan 0.000 0.469 121 Q N 0.889 120.812 119.800 0.205 0.000 2.369 121 Q HA 0.190 4.530 4.340 0.000 0.000 0.206 121 Q C 2.221 178.293 176.000 0.120 0.000 0.963 121 Q CA 1.405 57.307 55.803 0.165 0.000 0.894 121 Q CB -0.746 28.059 28.738 0.111 0.000 0.965 121 Q HN 0.769 nan 8.270 nan 0.000 0.475 122 A N -0.924 121.931 122.820 0.057 0.000 2.084 122 A HA -0.189 4.131 4.320 0.000 0.000 0.221 122 A C 1.396 178.890 177.584 -0.149 0.000 1.161 122 A CA 1.198 53.184 52.037 -0.084 0.000 0.653 122 A CB -0.979 17.908 19.000 -0.188 0.000 0.802 122 A HN 0.617 nan 8.150 nan 0.000 0.457 123 W N -0.180 121.168 121.300 0.081 0.000 2.595 123 W HA 0.107 4.767 4.660 -0.000 0.000 0.257 123 W C 1.536 178.097 176.519 0.069 0.000 1.267 123 W CA 0.891 58.292 57.345 0.094 0.000 1.300 123 W CB -0.089 29.446 29.460 0.126 0.000 1.120 123 W HN 0.519 nan 8.180 nan 0.000 0.618 124 I N -2.730 117.970 120.570 0.216 0.000 4.050 124 I HA 0.376 4.547 4.170 0.000 0.000 0.327 124 I C 0.697 176.857 176.117 0.072 0.000 1.473 124 I CA -0.631 60.751 61.300 0.136 0.000 1.124 124 I CB -0.210 37.871 38.000 0.135 0.000 1.129 124 I HN -0.356 nan 8.210 nan 0.000 0.428 125 R N 1.758 122.282 120.500 0.041 0.000 2.491 125 R HA 0.439 4.779 4.340 0.000 0.000 0.283 125 R C 1.309 177.610 176.300 0.002 0.000 1.072 125 R CA 1.375 57.481 56.100 0.010 0.000 1.048 125 R CB 0.701 30.990 30.300 -0.019 0.000 0.983 125 R HN 0.539 nan 8.270 nan 0.000 0.450 126 G N 2.183 110.986 108.800 0.005 0.000 2.199 126 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 126 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 126 G C -0.022 174.884 174.900 0.009 0.000 0.982 126 G CA 0.115 45.216 45.100 0.002 0.000 0.632 126 G HN 0.653 nan 8.290 nan 0.000 0.529 127 c N 2.744 121.355 118.600 0.018 0.000 2.463 127 c HA 0.655 5.225 4.570 0.000 0.000 0.380 127 c C 0.857 174.958 174.090 0.018 0.000 1.264 127 c CA -1.118 55.223 56.329 0.019 0.000 2.161 127 c CB 0.793 43.319 42.510 0.027 0.000 2.515 127 c HN 0.453 nan 8.230 nan 0.000 0.565 128 R N 3.467 123.976 120.500 0.015 0.000 2.248 128 R HA 0.419 4.760 4.340 0.000 0.000 0.337 128 R C -0.515 175.795 176.300 0.016 0.000 1.106 128 R CA 0.101 56.209 56.100 0.014 0.000 0.959 128 R CB -0.090 30.216 30.300 0.011 0.000 1.075 128 R HN 0.684 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502