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 1ljk_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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 4.981 124.889 119.914 -0.010 0.000 2.347 2 V HA 0.443 4.561 4.120 -0.003 0.000 0.280 2 V C -0.437 175.689 176.094 0.054 0.000 1.021 2 V CA -0.574 61.786 62.300 0.101 0.000 0.847 2 V CB 0.517 32.397 31.823 0.095 0.000 0.990 2 V HN 0.552 nan 8.190 nan 0.000 0.444 3 F N 2.585 122.559 119.950 0.041 0.000 2.382 3 F HA 0.585 5.110 4.527 -0.003 0.000 0.331 3 F C 1.285 177.033 175.800 -0.086 0.000 1.121 3 F CA 0.345 58.312 58.000 -0.055 0.000 1.183 3 F CB 0.838 39.745 39.000 -0.155 0.000 1.207 3 F HN 0.545 nan 8.300 nan 0.000 0.555 4 G N 1.471 110.320 108.800 0.083 0.000 2.537 4 G HA2 0.221 4.179 3.960 -0.003 0.000 0.273 4 G HA3 0.221 4.179 3.960 -0.003 0.000 0.273 4 G C 0.757 175.570 174.900 -0.144 0.000 1.189 4 G CA -0.581 44.531 45.100 0.020 0.000 0.881 4 G HN 0.768 nan 8.290 nan 0.000 0.535 5 R N -0.175 120.244 120.500 -0.136 0.000 2.080 5 R HA -0.123 4.216 4.340 -0.003 0.000 0.236 5 R C 2.337 178.535 176.300 -0.170 0.000 1.137 5 R CA 2.150 58.093 56.100 -0.262 0.000 0.943 5 R CB -0.579 29.775 30.300 0.091 0.000 0.846 5 R HN 0.534 nan 8.270 nan 0.000 0.431 6 C N 0.439 119.709 119.300 -0.051 0.000 2.450 6 C HA -0.002 4.456 4.460 -0.003 0.000 0.279 6 C C 2.477 177.453 174.990 -0.022 0.000 1.335 6 C CA 0.605 59.611 59.018 -0.021 0.000 1.749 6 C CB -0.673 27.071 27.740 0.006 0.000 1.963 6 C HN 0.655 nan 8.230 nan 0.000 0.501 7 E N 0.834 121.031 120.200 -0.005 0.000 2.077 7 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 7 E C 2.054 178.701 176.600 0.079 0.000 0.989 7 E CA 1.133 57.575 56.400 0.070 0.000 0.800 7 E CB -0.182 29.592 29.700 0.123 0.000 0.746 7 E HN 0.501 nan 8.360 nan 0.000 0.452 8 L N 0.902 122.087 121.223 -0.063 0.000 2.056 8 L HA -0.027 4.311 4.340 -0.003 0.000 0.207 8 L C 2.317 179.044 176.870 -0.239 0.000 1.078 8 L CA 2.107 56.739 54.840 -0.346 0.000 0.749 8 L CB -0.773 40.904 42.059 -0.635 0.000 0.901 8 L HN 0.195 nan 8.230 nan 0.000 0.433 9 A N -0.225 122.500 122.820 -0.158 0.000 1.892 9 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 9 A C 2.472 180.029 177.584 -0.045 0.000 1.188 9 A CA 2.252 54.247 52.037 -0.071 0.000 0.631 9 A CB -1.318 17.673 19.000 -0.015 0.000 0.822 9 A HN 0.599 nan 8.150 nan 0.000 0.447 10 A N -0.285 122.519 122.820 -0.026 0.000 1.877 10 A HA 0.141 4.459 4.320 -0.003 0.000 0.216 10 A C 2.553 180.135 177.584 -0.002 0.000 1.186 10 A CA 2.314 54.348 52.037 -0.005 0.000 0.620 10 A CB -1.156 17.851 19.000 0.012 0.000 0.822 10 A HN 1.166 nan 8.150 nan 0.000 0.443 11 A N -0.416 122.405 122.820 0.002 0.000 1.883 11 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 11 A C 2.296 179.921 177.584 0.068 0.000 1.186 11 A CA 2.037 54.104 52.037 0.049 0.000 0.624 11 A CB -0.595 18.402 19.000 -0.004 0.000 0.822 11 A HN 0.560 nan 8.150 nan 0.000 0.444 12 M N -1.152 118.398 119.600 -0.083 0.000 2.132 12 M HA -0.139 4.339 4.480 -0.003 0.000 0.263 12 M C 2.254 178.498 176.300 -0.093 0.000 1.065 12 M CA 2.046 57.263 55.300 -0.138 0.000 1.122 12 M CB -0.346 32.133 32.600 -0.202 0.000 1.365 12 M HN 0.412 nan 8.290 nan 0.000 0.411 13 K N 0.897 121.262 120.400 -0.058 0.000 2.063 13 K HA -0.180 4.139 4.320 -0.003 0.000 0.208 13 K C 1.977 178.546 176.600 -0.051 0.000 1.048 13 K CA 1.618 57.880 56.287 -0.043 0.000 0.928 13 K CB -0.258 32.232 32.500 -0.016 0.000 0.713 13 K HN 0.127 nan 8.250 nan 0.000 0.442 14 R N -0.879 119.593 120.500 -0.047 0.000 2.120 14 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 14 R C 1.014 177.182 176.300 -0.221 0.000 1.123 14 R CA 1.683 57.714 56.100 -0.116 0.000 0.975 14 R CB -0.167 30.062 30.300 -0.118 0.000 0.866 14 R HN 0.426 nan 8.270 nan 0.000 0.446 15 H N -1.622 117.363 119.070 -0.143 0.000 2.524 15 H HA 0.242 4.796 4.556 -0.003 0.000 0.280 15 H C 0.644 175.840 175.328 -0.219 0.000 1.018 15 H CA 0.644 56.585 56.048 -0.177 0.000 1.165 15 H CB 0.987 30.620 29.762 -0.216 0.000 1.411 15 H HN 0.466 nan 8.280 nan 0.000 0.569 16 G N 0.681 109.417 108.800 -0.106 0.000 2.182 16 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.248 16 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.248 16 G C 0.799 175.589 174.900 -0.182 0.000 1.042 16 G CA 0.438 45.473 45.100 -0.107 0.000 0.775 16 G HN 0.459 nan 8.290 nan 0.000 0.501 17 L N -0.476 120.564 121.223 -0.304 0.000 2.416 17 L HA 0.178 4.516 4.340 -0.003 0.000 0.216 17 L C 1.383 178.131 176.870 -0.203 0.000 1.098 17 L CA 0.231 54.731 54.840 -0.566 0.000 0.840 17 L CB 0.032 41.444 42.059 -1.078 0.000 0.981 17 L HN 0.289 nan 8.230 nan 0.000 0.462 18 D N 1.303 121.683 120.400 -0.033 0.000 2.426 18 D HA -0.066 4.572 4.640 -0.003 0.000 0.261 18 D C 0.465 176.873 176.300 0.181 0.000 1.245 18 D CA 0.677 54.751 54.000 0.124 0.000 0.917 18 D CB -0.100 40.748 40.800 0.080 0.000 1.123 18 D HN 0.212 nan 8.370 nan 0.000 0.508 19 N N 1.457 120.325 118.700 0.280 0.000 2.909 19 N HA -0.319 4.419 4.740 -0.003 0.000 0.242 19 N C -0.706 174.950 175.510 0.244 0.000 0.975 19 N CA 0.209 53.395 53.050 0.227 0.000 0.921 19 N CB -1.467 37.094 38.487 0.124 0.000 1.112 19 N HN 0.488 nan 8.380 nan 0.000 0.581 20 Y N 2.413 122.843 120.300 0.217 0.000 2.650 20 Y HA 0.016 4.563 4.550 -0.004 0.000 0.331 20 Y C 1.089 177.181 175.900 0.320 0.000 1.165 20 Y CA 0.454 58.661 58.100 0.179 0.000 1.473 20 Y CB 0.346 38.831 38.460 0.043 0.000 1.224 20 Y HN 0.023 nan 8.280 nan 0.000 0.533 21 R N 3.687 124.022 120.500 -0.276 0.000 3.875 21 R HA -0.208 4.130 4.340 -0.003 0.000 0.321 21 R C 0.965 177.246 176.300 -0.031 0.000 1.196 21 R CA 1.004 57.043 56.100 -0.103 0.000 0.868 21 R CB -2.258 28.112 30.300 0.117 0.000 1.333 21 R HN 1.487 nan 8.270 nan 0.000 0.522 22 G N -1.255 107.521 108.800 -0.039 0.000 2.143 22 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.249 22 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.249 22 G C -0.312 174.458 174.900 -0.216 0.000 0.981 22 G CA 0.453 45.466 45.100 -0.144 0.000 0.665 22 G HN 0.353 nan 8.290 nan 0.000 0.528 23 Y N 2.136 122.530 120.300 0.156 0.000 2.369 23 Y HA 0.543 5.091 4.550 -0.003 0.000 0.337 23 Y C 1.157 177.218 175.900 0.269 0.000 0.961 23 Y CA -0.393 57.785 58.100 0.130 0.000 1.186 23 Y CB 1.266 39.693 38.460 -0.054 0.000 1.139 23 Y HN 0.388 nan 8.280 nan 0.000 0.494 24 S N 2.428 118.302 115.700 0.289 0.000 2.576 24 S HA -0.033 4.435 4.470 -0.003 0.000 0.272 24 S C 1.202 176.030 174.600 0.379 0.000 1.352 24 S CA -0.712 57.653 58.200 0.275 0.000 1.021 24 S CB 0.740 64.053 63.200 0.190 0.000 0.887 24 S HN 0.766 nan 8.310 nan 0.000 0.542 25 L N 3.103 124.525 121.223 0.332 0.000 2.081 25 L HA 0.035 4.373 4.340 -0.003 0.000 0.212 25 L C 2.421 179.474 176.870 0.305 0.000 1.080 25 L CA 2.493 57.536 54.840 0.338 0.000 0.754 25 L CB -1.605 40.565 42.059 0.185 0.000 0.893 25 L HN 1.015 nan 8.230 nan 0.000 0.433 26 G N -0.735 108.218 108.800 0.254 0.000 2.469 26 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.219 26 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.219 26 G C 1.513 176.543 174.900 0.216 0.000 1.150 26 G CA 0.915 46.178 45.100 0.272 0.000 0.763 26 G HN 0.497 nan 8.290 nan 0.000 0.561 27 N N 0.372 119.176 118.700 0.173 0.000 2.069 27 N HA -0.140 4.598 4.740 -0.003 0.000 0.191 27 N C 2.006 177.428 175.510 -0.146 0.000 1.031 27 N CA 1.482 54.581 53.050 0.082 0.000 0.852 27 N CB -0.352 38.126 38.487 -0.014 0.000 1.018 27 N HN 0.615 nan 8.380 nan 0.000 0.423 28 W N 1.106 122.372 121.300 -0.056 0.000 2.381 28 W HA -0.032 4.626 4.660 -0.004 0.000 0.301 28 W C 2.397 178.806 176.519 -0.184 0.000 1.205 28 W CA 0.091 57.311 57.345 -0.210 0.000 1.285 28 W CB -0.807 28.530 29.460 -0.204 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.499 119.482 119.914 0.111 0.000 2.427 29 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 29 V C 2.135 178.146 176.094 -0.139 0.000 1.051 29 V CA 1.705 64.035 62.300 0.050 0.000 1.048 29 V CB -1.070 30.832 31.823 0.132 0.000 0.666 29 V HN 0.426 nan 8.190 nan 0.000 0.456 30 c N 0.143 118.533 118.600 -0.350 0.000 2.440 30 c HA -0.009 4.560 4.570 -0.003 0.000 0.278 30 c C 3.062 176.918 174.090 -0.390 0.000 1.295 30 c CA 0.689 56.530 56.329 -0.814 0.000 1.738 30 c CB -1.133 40.993 42.510 -0.641 0.000 1.987 30 c HN 0.583 nan 8.230 nan 0.000 0.492 31 A N 0.538 123.272 122.820 -0.145 0.000 1.877 31 A HA 0.069 4.387 4.320 -0.003 0.000 0.216 31 A C 2.489 179.967 177.584 -0.176 0.000 1.186 31 A CA 2.275 54.253 52.037 -0.098 0.000 0.620 31 A CB -1.276 17.518 19.000 -0.343 0.000 0.822 31 A HN 0.801 nan 8.150 nan 0.000 0.443 32 A N -0.467 122.248 122.820 -0.175 0.000 1.908 32 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 32 A C 2.177 179.606 177.584 -0.259 0.000 1.181 32 A CA 2.140 54.120 52.037 -0.094 0.000 0.627 32 A CB -0.444 18.602 19.000 0.077 0.000 0.818 32 A HN 0.368 nan 8.150 nan 0.000 0.445 33 K N -0.642 119.409 120.400 -0.580 0.000 2.032 33 K HA -0.127 4.191 4.320 -0.003 0.000 0.209 33 K C 1.428 177.471 176.600 -0.928 0.000 1.048 33 K CA 1.690 57.188 56.287 -1.314 0.000 0.927 33 K CB -0.507 30.993 32.500 -1.665 0.000 0.712 33 K HN 0.451 nan 8.250 nan 0.000 0.441 34 F N 1.260 120.989 119.950 -0.368 0.000 2.743 34 F HA 0.099 4.624 4.527 -0.004 0.000 0.297 34 F C 2.235 177.962 175.800 -0.120 0.000 1.131 34 F CA 0.368 58.240 58.000 -0.214 0.000 1.426 34 F CB 0.067 38.963 39.000 -0.174 0.000 1.116 34 F HN 0.037 nan 8.300 nan 0.000 0.583 35 E N -0.337 119.874 120.200 0.019 0.000 2.102 35 E HA -0.028 4.320 4.350 -0.003 0.000 0.190 35 E C 1.843 178.455 176.600 0.019 0.000 0.971 35 E CA 1.503 57.938 56.400 0.059 0.000 0.821 35 E CB -0.142 29.605 29.700 0.079 0.000 0.777 35 E HN 0.378 nan 8.360 nan 0.000 0.460 36 S N -0.793 114.881 115.700 -0.043 0.000 2.817 36 S HA 0.096 4.564 4.470 -0.003 0.000 0.262 36 S C 0.357 174.910 174.600 -0.078 0.000 1.051 36 S CA 0.179 58.365 58.200 -0.024 0.000 1.185 36 S CB 0.120 63.337 63.200 0.028 0.000 1.152 36 S HN 0.092 nan 8.310 nan 0.000 0.653 37 N N 1.216 119.771 118.700 -0.242 0.000 2.735 37 N HA -0.219 4.519 4.740 -0.003 0.000 0.248 37 N C -0.421 174.948 175.510 -0.234 0.000 1.083 37 N CA 0.913 53.730 53.050 -0.389 0.000 0.703 37 N CB -2.313 36.063 38.487 -0.184 0.000 1.005 37 N HN 0.569 nan 8.380 nan 0.000 0.550 38 F N -3.980 115.947 119.950 -0.038 0.000 3.006 38 F HA -0.275 4.250 4.527 -0.003 0.000 0.289 38 F C 0.762 176.626 175.800 0.108 0.000 0.772 38 F CA 0.781 58.793 58.000 0.021 0.000 1.162 38 F CB -2.157 36.877 39.000 0.057 0.000 1.382 38 F HN 0.453 nan 8.300 nan 0.000 0.406 39 N N 0.872 119.699 118.700 0.212 0.000 2.457 39 N HA 0.300 5.038 4.740 -0.003 0.000 0.250 39 N C 1.144 176.749 175.510 0.159 0.000 0.982 39 N CA 0.565 53.717 53.050 0.170 0.000 0.941 39 N CB 1.165 39.712 38.487 0.099 0.000 1.120 39 N HN 0.202 nan 8.380 nan 0.000 0.505 40 T N 0.501 115.169 114.554 0.191 0.000 3.051 40 T HA -0.078 4.270 4.350 -0.003 0.000 0.269 40 T C 0.906 175.682 174.700 0.126 0.000 1.127 40 T CA 1.016 63.215 62.100 0.166 0.000 1.107 40 T CB 0.003 68.993 68.868 0.203 0.000 0.898 40 T HN 0.477 nan 8.240 nan 0.000 0.517 41 Q N 0.700 120.565 119.800 0.107 0.000 2.392 41 Q HA 0.411 4.750 4.340 -0.003 0.000 0.203 41 Q C 1.126 177.177 176.000 0.085 0.000 0.917 41 Q CA 0.203 56.062 55.803 0.094 0.000 0.939 41 Q CB 0.065 28.846 28.738 0.072 0.000 1.063 41 Q HN 0.721 nan 8.270 nan 0.000 0.516 42 A N 2.370 125.235 122.820 0.076 0.000 2.565 42 A HA 0.220 4.538 4.320 -0.003 0.000 0.237 42 A C 0.504 178.105 177.584 0.027 0.000 1.053 42 A CA 0.692 52.758 52.037 0.048 0.000 0.755 42 A CB -0.054 18.973 19.000 0.045 0.000 0.980 42 A HN 0.265 nan 8.150 nan 0.000 0.506 43 T N -0.126 114.413 114.554 -0.025 0.000 2.916 43 T HA 0.611 4.959 4.350 -0.003 0.000 0.305 43 T C -0.974 173.653 174.700 -0.122 0.000 1.119 43 T CA -0.866 61.153 62.100 -0.134 0.000 1.008 43 T CB 1.564 70.330 68.868 -0.170 0.000 1.129 43 T HN 0.728 nan 8.240 nan 0.000 0.480 44 N N 0.870 119.469 118.700 -0.169 0.000 2.430 44 N HA 0.395 5.133 4.740 -0.003 0.000 0.290 44 N C -0.991 174.442 175.510 -0.129 0.000 1.063 44 N CA -0.652 52.337 53.050 -0.103 0.000 0.883 44 N CB 1.579 40.037 38.487 -0.049 0.000 1.465 44 N HN 0.522 nan 8.380 nan 0.000 0.493 45 R N 2.693 123.136 120.500 -0.096 0.000 2.340 45 R HA 0.363 4.701 4.340 -0.003 0.000 0.300 45 R C -0.553 175.718 176.300 -0.048 0.000 1.069 45 R CA -0.194 55.858 56.100 -0.081 0.000 0.984 45 R CB 0.022 30.288 30.300 -0.057 0.000 1.003 45 R HN 0.703 nan 8.270 nan 0.000 0.459 46 N N 0.363 119.038 118.700 -0.041 0.000 2.458 46 N HA 0.103 4.841 4.740 -0.003 0.000 0.271 46 N C 0.834 176.331 175.510 -0.022 0.000 1.210 46 N CA -0.071 52.965 53.050 -0.023 0.000 0.978 46 N CB 1.098 39.576 38.487 -0.015 0.000 1.206 46 N HN 0.524 nan 8.380 nan 0.000 0.536 47 T N -3.249 111.297 114.554 -0.014 0.000 3.113 47 T HA -0.066 4.282 4.350 -0.003 0.000 0.256 47 T C 0.687 175.375 174.700 -0.019 0.000 1.131 47 T CA 0.383 62.474 62.100 -0.014 0.000 1.074 47 T CB -0.156 68.707 68.868 -0.007 0.000 0.944 47 T HN 0.548 nan 8.240 nan 0.000 0.516 48 D N 0.833 121.217 120.400 -0.026 0.000 2.328 48 D HA 0.219 4.857 4.640 -0.003 0.000 0.221 48 D C 1.603 177.869 176.300 -0.056 0.000 1.072 48 D CA 0.454 54.430 54.000 -0.039 0.000 0.850 48 D CB -0.551 40.222 40.800 -0.044 0.000 0.922 48 D HN 0.544 nan 8.370 nan 0.000 0.516 49 G N 0.328 109.100 108.800 -0.046 0.000 2.175 49 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.244 49 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.244 49 G C 0.407 175.277 174.900 -0.050 0.000 0.982 49 G CA 0.409 45.481 45.100 -0.046 0.000 0.641 49 G HN 0.796 nan 8.290 nan 0.000 0.527 50 S N -0.667 114.996 115.700 -0.062 0.000 2.713 50 S HA 0.859 5.327 4.470 -0.003 0.000 0.283 50 S C -0.198 174.383 174.600 -0.032 0.000 1.161 50 S CA 0.448 58.617 58.200 -0.051 0.000 0.999 50 S CB 2.474 65.617 63.200 -0.095 0.000 1.039 50 S HN 0.726 nan 8.310 nan 0.000 0.548 51 T N 1.289 115.838 114.554 -0.009 0.000 2.933 51 T HA 0.461 4.809 4.350 -0.003 0.000 0.305 51 T C -1.822 172.776 174.700 -0.170 0.000 1.092 51 T CA -0.745 61.264 62.100 -0.151 0.000 1.008 51 T CB 1.487 70.168 68.868 -0.312 0.000 1.102 51 T HN 0.637 nan 8.240 nan 0.000 0.469 52 D N 1.639 121.905 120.400 -0.222 0.000 2.198 52 D HA 0.427 5.065 4.640 -0.003 0.000 0.245 52 D C -0.876 175.287 176.300 -0.229 0.000 1.079 52 D CA -0.002 53.958 54.000 -0.068 0.000 0.854 52 D CB 1.132 41.944 40.800 0.019 0.000 1.148 52 D HN 0.403 nan 8.370 nan 0.000 0.456 53 Y N 0.156 120.513 120.300 0.096 0.000 2.446 53 Y HA 0.514 5.062 4.550 -0.004 0.000 0.345 53 Y C 1.148 177.099 175.900 0.084 0.000 0.984 53 Y CA -0.485 57.663 58.100 0.081 0.000 1.058 53 Y CB 2.108 40.612 38.460 0.073 0.000 1.220 53 Y HN 0.642 nan 8.280 nan 0.000 0.455 54 G N 1.616 110.551 108.800 0.226 0.000 2.741 54 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.222 54 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.222 54 G C 0.580 175.548 174.900 0.113 0.000 1.364 54 G CA -0.076 45.118 45.100 0.156 0.000 0.866 54 G HN 0.913 nan 8.290 nan 0.000 0.555 55 I N -0.390 120.230 120.570 0.083 0.000 2.530 55 I HA 0.009 4.177 4.170 -0.003 0.000 0.257 55 I C 1.883 178.015 176.117 0.024 0.000 1.179 55 I CA 1.502 62.832 61.300 0.050 0.000 1.440 55 I CB -0.141 37.858 38.000 -0.003 0.000 1.087 55 I HN 0.374 nan 8.210 nan 0.000 0.440 56 L N 0.410 121.665 121.223 0.054 0.000 3.014 56 L HA 0.204 4.542 4.340 -0.003 0.000 0.263 56 L C -0.082 176.958 176.870 0.284 0.000 1.207 56 L CA -0.246 54.639 54.840 0.075 0.000 1.017 56 L CB 0.245 42.321 42.059 0.029 0.000 1.360 56 L HN 0.160 nan 8.230 nan 0.000 0.560 57 Q N 1.380 121.307 119.800 0.211 0.000 2.439 57 Q HA -0.179 4.159 4.340 -0.003 0.000 0.361 57 Q C -0.278 175.882 176.000 0.265 0.000 1.408 57 Q CA 1.084 57.018 55.803 0.217 0.000 1.052 57 Q CB -1.478 27.377 28.738 0.194 0.000 1.233 57 Q HN 0.492 nan 8.270 nan 0.000 0.347 58 I N 1.115 121.846 120.570 0.270 0.000 2.474 58 I HA 0.104 4.272 4.170 -0.003 0.000 0.287 58 I C 1.269 177.579 176.117 0.321 0.000 1.048 58 I CA -0.163 61.288 61.300 0.252 0.000 1.383 58 I CB 0.758 38.888 38.000 0.215 0.000 1.412 58 I HN 0.211 nan 8.210 nan 0.000 0.531 59 N N 3.581 122.496 118.700 0.358 0.000 2.514 59 N HA 0.010 4.748 4.740 -0.003 0.000 0.277 59 N C 0.994 176.721 175.510 0.361 0.000 1.126 59 N CA -0.060 53.205 53.050 0.359 0.000 0.978 59 N CB 1.275 39.984 38.487 0.370 0.000 1.106 59 N HN 0.726 nan 8.380 nan 0.000 0.461 60 S N 3.273 119.128 115.700 0.259 0.000 2.489 60 S HA -0.071 4.397 4.470 -0.003 0.000 0.228 60 S C 1.738 176.317 174.600 -0.035 0.000 0.995 60 S CA 0.232 58.530 58.200 0.162 0.000 0.934 60 S CB 0.061 63.398 63.200 0.227 0.000 0.771 60 S HN 0.571 nan 8.310 nan 0.000 0.522 61 R N 0.685 121.075 120.500 -0.183 0.000 2.096 61 R HA 0.041 4.380 4.340 -0.003 0.000 0.235 61 R C 1.314 177.181 176.300 -0.722 0.000 1.127 61 R CA 1.822 57.565 56.100 -0.595 0.000 0.968 61 R CB -0.473 29.177 30.300 -1.082 0.000 0.861 61 R HN 0.697 nan 8.270 nan 0.000 0.440 62 W N -3.384 117.772 121.300 -0.240 0.000 3.231 62 W HA 0.147 4.805 4.660 -0.004 0.000 0.234 62 W C 1.186 177.291 176.519 -0.690 0.000 1.099 62 W CA -0.429 56.579 57.345 -0.561 0.000 1.467 62 W CB -0.688 28.226 29.460 -0.911 0.000 0.800 62 W HN 0.066 nan 8.180 nan 0.000 0.739 63 W N 1.209 122.644 121.300 0.226 0.000 2.704 63 W HA 0.129 4.789 4.660 0.001 0.000 0.266 63 W C 0.997 177.559 176.519 0.071 0.000 1.266 63 W CA 0.633 58.057 57.345 0.132 0.000 1.377 63 W CB -0.181 29.352 29.460 0.121 0.000 1.082 63 W HN -0.313 nan 8.180 nan 0.000 0.608 64 C N -0.988 118.432 119.300 0.200 0.000 3.171 64 C HA 0.630 5.088 4.460 -0.003 0.000 0.308 64 C C -0.661 174.335 174.990 0.009 0.000 1.334 64 C CA -1.436 57.634 59.018 0.086 0.000 1.473 64 C CB 0.978 28.748 27.740 0.050 0.000 1.866 64 C HN 0.155 nan 8.230 nan 0.000 0.465 65 N N 0.883 119.566 118.700 -0.029 0.000 2.425 65 N HA 0.484 5.222 4.740 -0.003 0.000 0.268 65 N C -0.021 175.442 175.510 -0.079 0.000 0.991 65 N CA -0.084 52.939 53.050 -0.045 0.000 0.931 65 N CB 0.991 39.458 38.487 -0.034 0.000 1.130 65 N HN 0.857 nan 8.380 nan 0.000 0.493 66 D N 2.170 122.534 120.400 -0.059 0.000 2.479 66 D HA 0.181 4.819 4.640 -0.003 0.000 0.218 66 D C 0.974 177.266 176.300 -0.014 0.000 1.177 66 D CA -0.030 53.935 54.000 -0.058 0.000 0.830 66 D CB -0.485 40.312 40.800 -0.005 0.000 1.014 66 D HN 0.684 nan 8.370 nan 0.000 0.503 67 G N 2.268 111.055 108.800 -0.021 0.000 2.212 67 G HA2 -0.381 3.578 3.960 -0.003 0.000 0.267 67 G HA3 -0.381 3.578 3.960 -0.003 0.000 0.267 67 G C 0.739 175.634 174.900 -0.009 0.000 1.002 67 G CA 0.732 45.822 45.100 -0.016 0.000 0.729 67 G HN 0.691 nan 8.290 nan 0.000 0.517 68 R N -1.490 119.008 120.500 -0.003 0.000 2.534 68 R HA 0.297 4.635 4.340 -0.003 0.000 0.438 68 R C -0.570 175.722 176.300 -0.013 0.000 0.913 68 R CA 0.054 56.152 56.100 -0.002 0.000 1.130 68 R CB -0.053 30.256 30.300 0.014 0.000 1.611 68 R HN 0.159 nan 8.270 nan 0.000 0.571 69 T N 3.065 117.600 114.554 -0.031 0.000 2.791 69 T HA 0.395 4.743 4.350 -0.003 0.000 0.288 69 T C -2.672 171.974 174.700 -0.090 0.000 0.999 69 T CA -1.579 60.483 62.100 -0.063 0.000 0.952 69 T CB 2.063 70.885 68.868 -0.077 0.000 0.938 69 T HN -0.003 nan 8.240 nan 0.000 0.444 70 P HA 0.172 nan 4.420 nan 0.000 0.265 70 P C 0.957 178.183 177.300 -0.123 0.000 1.187 70 P CA 0.484 63.530 63.100 -0.089 0.000 0.766 70 P CB 0.266 31.919 31.700 -0.078 0.000 0.820 71 G N 2.271 111.012 108.800 -0.099 0.000 2.424 71 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.294 71 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.294 71 G C 0.245 175.046 174.900 -0.165 0.000 0.939 71 G CA 0.437 45.473 45.100 -0.106 0.000 1.143 71 G HN 0.728 nan 8.290 nan 0.000 0.507 72 S N -1.022 114.582 115.700 -0.159 0.000 2.585 72 S HA 0.756 5.224 4.470 -0.003 0.000 0.277 72 S C 0.223 174.739 174.600 -0.141 0.000 1.241 72 S CA -0.798 57.278 58.200 -0.207 0.000 1.041 72 S CB 2.571 65.672 63.200 -0.165 0.000 0.987 72 S HN 0.690 nan 8.310 nan 0.000 0.512 73 R N 0.675 121.084 120.500 -0.152 0.000 2.787 73 R HA 0.437 4.776 4.340 -0.003 0.000 0.271 73 R C -0.941 175.313 176.300 -0.077 0.000 0.993 73 R CA -0.643 55.406 56.100 -0.084 0.000 0.993 73 R CB 0.874 31.147 30.300 -0.045 0.000 1.155 73 R HN 0.749 nan 8.270 nan 0.000 0.486 74 N N 3.619 122.293 118.700 -0.043 0.000 2.818 74 N HA 0.144 4.882 4.740 -0.003 0.000 0.301 74 N C 0.413 175.936 175.510 0.022 0.000 1.821 74 N CA -0.103 52.944 53.050 -0.004 0.000 0.930 74 N CB 0.331 38.818 38.487 0.001 0.000 1.263 74 N HN 0.657 nan 8.380 nan 0.000 0.487 75 L N -0.763 120.459 121.223 -0.002 0.000 2.265 75 L HA -0.123 4.216 4.340 -0.003 0.000 0.215 75 L C 1.315 178.299 176.870 0.189 0.000 1.117 75 L CA 0.841 55.710 54.840 0.049 0.000 0.782 75 L CB -0.148 41.850 42.059 -0.102 0.000 0.914 75 L HN 0.477 nan 8.230 nan 0.000 0.441 76 c N -0.557 118.189 118.600 0.243 0.000 2.697 76 c HA 0.136 4.704 4.570 -0.003 0.000 0.267 76 c C 1.385 175.544 174.090 0.116 0.000 1.278 76 c CA -0.512 55.946 56.329 0.214 0.000 1.708 76 c CB -1.309 41.353 42.510 0.253 0.000 1.860 76 c HN 0.660 nan 8.230 nan 0.000 0.589 77 N N 1.230 119.982 118.700 0.087 0.000 2.738 77 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 77 N C -0.831 174.701 175.510 0.036 0.000 1.047 77 N CA 1.341 54.420 53.050 0.050 0.000 0.707 77 N CB -1.163 37.350 38.487 0.044 0.000 0.937 77 N HN 0.655 nan 8.380 nan 0.000 0.545 78 I N -3.630 116.961 120.570 0.035 0.000 3.004 78 I HA 0.676 4.844 4.170 -0.003 0.000 0.305 78 I C -2.760 173.350 176.117 -0.012 0.000 1.312 78 I CA -2.120 59.188 61.300 0.013 0.000 0.992 78 I CB 1.863 39.874 38.000 0.018 0.000 1.282 78 I HN -0.206 nan 8.210 nan 0.000 0.449 79 P HA 0.187 nan 4.420 nan 0.000 0.279 79 P C 0.363 177.585 177.300 -0.131 0.000 1.239 79 P CA -0.219 62.837 63.100 -0.074 0.000 0.789 79 P CB 1.366 33.029 31.700 -0.061 0.000 0.933 80 C N 1.674 120.826 119.300 -0.247 0.000 2.410 80 C HA -0.130 4.328 4.460 -0.003 0.000 0.281 80 C C 2.949 177.676 174.990 -0.439 0.000 1.318 80 C CA 1.746 60.472 59.018 -0.487 0.000 1.776 80 C CB -1.957 25.119 27.740 -1.107 0.000 1.942 80 C HN 0.715 nan 8.230 nan 0.000 0.508 81 S N 1.945 117.479 115.700 -0.276 0.000 2.399 81 S HA -0.099 4.369 4.470 -0.003 0.000 0.231 81 S C 1.911 176.475 174.600 -0.060 0.000 1.022 81 S CA 1.310 59.432 58.200 -0.130 0.000 0.983 81 S CB -0.500 62.658 63.200 -0.070 0.000 0.803 81 S HN 0.649 nan 8.310 nan 0.000 0.480 82 A N 1.443 124.226 122.820 -0.060 0.000 2.121 82 A HA 0.273 4.591 4.320 -0.003 0.000 0.218 82 A C 2.016 179.597 177.584 -0.005 0.000 1.154 82 A CA 0.844 52.867 52.037 -0.023 0.000 0.679 82 A CB -0.678 18.310 19.000 -0.020 0.000 0.795 82 A HN 0.597 nan 8.150 nan 0.000 0.458 83 L N -0.951 120.267 121.223 -0.009 0.000 2.612 83 L HA 0.177 4.515 4.340 -0.003 0.000 0.230 83 L C 0.885 177.805 176.870 0.082 0.000 1.140 83 L CA 0.094 54.957 54.840 0.038 0.000 0.896 83 L CB -0.037 42.062 42.059 0.067 0.000 1.065 83 L HN 0.310 nan 8.230 nan 0.000 0.447 84 L N -0.913 120.354 121.223 0.073 0.000 2.910 84 L HA 0.190 4.528 4.340 -0.003 0.000 0.252 84 L C 1.014 177.930 176.870 0.076 0.000 1.195 84 L CA -0.225 54.676 54.840 0.101 0.000 1.003 84 L CB 0.229 42.361 42.059 0.121 0.000 1.328 84 L HN 0.188 nan 8.230 nan 0.000 0.540 85 S N -2.048 113.688 115.700 0.060 0.000 2.669 85 S HA 0.248 4.716 4.470 -0.003 0.000 0.270 85 S C 1.098 175.745 174.600 0.079 0.000 1.225 85 S CA -0.533 57.699 58.200 0.054 0.000 0.991 85 S CB 1.699 64.921 63.200 0.037 0.000 0.987 85 S HN 0.076 nan 8.310 nan 0.000 0.552 86 S N 0.210 115.949 115.700 0.066 0.000 2.522 86 S HA 0.042 4.511 4.470 -0.003 0.000 0.227 86 S C 0.256 174.939 174.600 0.138 0.000 0.986 86 S CA 0.512 58.759 58.200 0.078 0.000 0.929 86 S CB -0.473 62.726 63.200 -0.001 0.000 0.769 86 S HN 0.841 nan 8.310 nan 0.000 0.529 87 D N 1.515 121.975 120.400 0.099 0.000 2.280 87 D HA 0.184 4.822 4.640 -0.003 0.000 0.236 87 D C 0.909 177.232 176.300 0.038 0.000 1.082 87 D CA -0.655 53.400 54.000 0.093 0.000 0.834 87 D CB 0.591 41.428 40.800 0.061 0.000 1.100 87 D HN 0.278 nan 8.370 nan 0.000 0.486 88 I N 0.824 121.377 120.570 -0.029 0.000 3.564 88 I HA 0.014 4.182 4.170 -0.003 0.000 0.294 88 I C 1.087 177.020 176.117 -0.306 0.000 1.289 88 I CA -0.186 61.006 61.300 -0.180 0.000 1.325 88 I CB -0.274 37.536 38.000 -0.318 0.000 1.039 88 I HN 0.129 nan 8.210 nan 0.000 0.474 89 T N 2.169 116.574 114.554 -0.249 0.000 2.597 89 T HA -0.289 4.059 4.350 -0.003 0.000 0.267 89 T C 2.201 176.823 174.700 -0.130 0.000 1.053 89 T CA 2.387 64.377 62.100 -0.184 0.000 1.165 89 T CB -0.424 68.469 68.868 0.041 0.000 0.863 89 T HN 0.650 nan 8.240 nan 0.000 0.427 90 A N 1.378 124.156 122.820 -0.071 0.000 1.873 90 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 90 A C 2.652 180.199 177.584 -0.061 0.000 1.193 90 A CA 2.456 54.466 52.037 -0.044 0.000 0.629 90 A CB -1.186 17.804 19.000 -0.018 0.000 0.826 90 A HN 0.466 nan 8.150 nan 0.000 0.447 91 S N -0.708 114.946 115.700 -0.076 0.000 2.370 91 S HA -0.144 4.324 4.470 -0.003 0.000 0.226 91 S C 1.899 176.422 174.600 -0.129 0.000 1.033 91 S CA 1.477 59.636 58.200 -0.069 0.000 1.011 91 S CB -0.524 62.635 63.200 -0.067 0.000 0.852 91 S HN 0.360 nan 8.310 nan 0.000 0.457 92 V N 2.972 122.749 119.914 -0.228 0.000 2.270 92 V HA -0.168 3.950 4.120 -0.003 0.000 0.245 92 V C 2.128 178.066 176.094 -0.261 0.000 1.043 92 V CA 1.595 63.707 62.300 -0.313 0.000 1.014 92 V CB -0.775 30.798 31.823 -0.417 0.000 0.645 92 V HN 0.441 nan 8.190 nan 0.000 0.447 93 N N -0.441 118.151 118.700 -0.179 0.000 2.149 93 N HA -0.194 4.544 4.740 -0.003 0.000 0.188 93 N C 1.870 177.319 175.510 -0.101 0.000 1.019 93 N CA 1.808 54.778 53.050 -0.133 0.000 0.857 93 N CB -0.855 37.592 38.487 -0.066 0.000 0.997 93 N HN 0.574 nan 8.380 nan 0.000 0.426 94 c N 1.044 119.601 118.600 -0.072 0.000 2.457 94 c HA 0.191 4.759 4.570 -0.003 0.000 0.278 94 c C 2.795 176.814 174.090 -0.119 0.000 1.309 94 c CA 0.855 57.154 56.329 -0.051 0.000 1.735 94 c CB -1.177 41.334 42.510 0.002 0.000 1.992 94 c HN 0.459 nan 8.230 nan 0.000 0.493 95 A N 0.327 123.104 122.820 -0.072 0.000 1.933 95 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 95 A C 2.221 179.825 177.584 0.033 0.000 1.175 95 A CA 1.718 53.798 52.037 0.072 0.000 0.628 95 A CB -0.611 18.419 19.000 0.050 0.000 0.814 95 A HN 0.745 nan 8.150 nan 0.000 0.444 96 K N -0.522 119.786 120.400 -0.152 0.000 2.152 96 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 96 K C 2.114 178.740 176.600 0.044 0.000 1.048 96 K CA 1.640 57.827 56.287 -0.166 0.000 0.933 96 K CB -0.091 32.163 32.500 -0.410 0.000 0.721 96 K HN 0.551 nan 8.250 nan 0.000 0.447 97 K N 0.998 121.377 120.400 -0.035 0.000 2.186 97 K HA 0.001 4.319 4.320 -0.003 0.000 0.202 97 K C 1.871 178.379 176.600 -0.152 0.000 1.052 97 K CA 0.554 56.830 56.287 -0.018 0.000 0.965 97 K CB 0.175 32.691 32.500 0.027 0.000 0.746 97 K HN 0.017 nan 8.250 nan 0.000 0.457 98 I N 0.468 120.800 120.570 -0.396 0.000 2.286 98 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 98 I C 2.170 178.133 176.117 -0.256 0.000 1.104 98 I CA 0.592 61.508 61.300 -0.641 0.000 1.397 98 I CB -0.084 37.315 38.000 -1.002 0.000 1.072 98 I HN 0.004 nan 8.210 nan 0.000 0.417 99 V N 0.039 119.967 119.914 0.023 0.000 2.867 99 V HA -0.178 3.940 4.120 -0.003 0.000 0.260 99 V C 1.800 177.969 176.094 0.125 0.000 1.099 99 V CA 1.929 64.316 62.300 0.144 0.000 1.122 99 V CB -0.156 31.922 31.823 0.424 0.000 0.708 99 V HN 0.372 nan 8.190 nan 0.000 0.490 100 S N -0.803 114.965 115.700 0.113 0.000 2.557 100 S HA 0.113 4.581 4.470 -0.003 0.000 0.223 100 S C 0.966 175.605 174.600 0.066 0.000 0.969 100 S CA 0.184 58.447 58.200 0.106 0.000 0.927 100 S CB 0.135 63.416 63.200 0.136 0.000 0.806 100 S HN 0.639 nan 8.310 nan 0.000 0.489 101 D N 1.379 121.800 120.400 0.035 0.000 2.325 101 D HA 0.275 4.913 4.640 -0.003 0.000 0.234 101 D C 1.323 177.634 176.300 0.019 0.000 1.122 101 D CA 0.541 54.574 54.000 0.055 0.000 0.850 101 D CB -0.391 40.477 40.800 0.114 0.000 0.921 101 D HN 0.416 nan 8.370 nan 0.000 0.513 102 G N 0.535 109.345 108.800 0.016 0.000 2.159 102 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.227 102 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.227 102 G C 0.849 175.749 174.900 0.000 0.000 0.986 102 G CA -0.030 45.075 45.100 0.008 0.000 0.651 102 G HN 0.381 nan 8.290 nan 0.000 0.523 103 N N 0.330 119.023 118.700 -0.012 0.000 2.143 103 N HA 0.361 5.099 4.740 -0.003 0.000 0.229 103 N C 1.442 176.952 175.510 0.000 0.000 1.294 103 N CA 1.213 54.256 53.050 -0.013 0.000 0.883 103 N CB 1.204 39.658 38.487 -0.055 0.000 1.148 103 N HN 1.398 nan 8.380 nan 0.000 0.511 104 G N 2.068 110.880 108.800 0.020 0.000 2.564 104 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.273 104 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.273 104 G C 0.695 175.458 174.900 -0.227 0.000 1.242 104 G CA 0.315 45.441 45.100 0.043 0.000 0.951 104 G HN 0.211 nan 8.290 nan 0.000 0.564 105 M N 1.484 120.692 119.600 -0.654 0.000 2.618 105 M HA 0.051 4.529 4.480 -0.003 0.000 0.240 105 M C 1.878 177.896 176.300 -0.470 0.000 1.123 105 M CA 0.304 55.026 55.300 -0.962 0.000 1.060 105 M CB -0.318 30.826 32.600 -2.426 0.000 1.535 105 M HN 0.463 nan 8.290 nan 0.000 0.507 106 N N 1.107 119.745 118.700 -0.104 0.000 2.585 106 N HA -0.068 4.670 4.740 -0.003 0.000 0.188 106 N C 1.578 177.122 175.510 0.057 0.000 1.102 106 N CA 0.892 54.061 53.050 0.198 0.000 0.920 106 N CB 0.007 38.601 38.487 0.177 0.000 0.963 106 N HN 0.364 nan 8.380 nan 0.000 0.447 107 A N 0.069 122.794 122.820 -0.159 0.000 2.070 107 A HA -0.096 4.222 4.320 -0.003 0.000 0.220 107 A C 0.619 177.948 177.584 -0.426 0.000 1.159 107 A CA 0.506 52.299 52.037 -0.407 0.000 0.656 107 A CB -0.153 18.347 19.000 -0.833 0.000 0.800 107 A HN 0.274 nan 8.150 nan 0.000 0.453 108 W N -0.349 120.935 121.300 -0.026 0.000 2.283 108 W HA 0.368 5.027 4.660 -0.002 0.000 0.317 108 W C 0.987 177.588 176.519 0.136 0.000 1.042 108 W CA -0.858 56.511 57.345 0.040 0.000 1.348 108 W CB 1.208 30.665 29.460 -0.005 0.000 1.216 108 W HN 0.006 nan 8.180 nan 0.000 0.404 109 V N 4.710 124.766 119.914 0.237 0.000 2.490 109 V HA -0.283 3.835 4.120 -0.003 0.000 0.250 109 V C 2.007 178.197 176.094 0.161 0.000 1.061 109 V CA 2.897 65.300 62.300 0.171 0.000 1.064 109 V CB -0.279 31.604 31.823 0.101 0.000 0.670 109 V HN 0.607 nan 8.190 nan 0.000 0.461 110 A N -1.198 121.739 122.820 0.195 0.000 1.969 110 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 110 A C 1.924 179.582 177.584 0.124 0.000 1.169 110 A CA 1.735 53.851 52.037 0.132 0.000 0.635 110 A CB -0.950 18.153 19.000 0.171 0.000 0.810 110 A HN 0.866 nan 8.150 nan 0.000 0.445 111 W N 0.589 121.919 121.300 0.051 0.000 2.381 111 W HA -0.118 4.540 4.660 -0.003 0.000 0.301 111 W C 2.285 178.795 176.519 -0.015 0.000 1.205 111 W CA 1.688 59.028 57.345 -0.010 0.000 1.285 111 W CB -0.084 29.348 29.460 -0.046 0.000 1.133 111 W HN 0.201 nan 8.180 nan 0.000 0.521 112 R N 0.858 121.422 120.500 0.106 0.000 2.081 112 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 112 R C 1.579 177.734 176.300 -0.242 0.000 1.131 112 R CA 1.915 57.939 56.100 -0.126 0.000 0.960 112 R CB -1.143 29.243 30.300 0.143 0.000 0.856 112 R HN 0.266 nan 8.270 nan 0.000 0.436 113 N N 0.408 119.019 118.700 -0.149 0.000 2.300 113 N HA -0.056 4.682 4.740 -0.003 0.000 0.179 113 N C 1.329 176.680 175.510 -0.264 0.000 1.016 113 N CA 0.960 53.906 53.050 -0.173 0.000 0.876 113 N CB 0.040 38.456 38.487 -0.118 0.000 0.979 113 N HN 0.286 nan 8.380 nan 0.000 0.432 114 R N -1.282 119.012 120.500 -0.344 0.000 2.487 114 R HA 0.302 4.640 4.340 -0.003 0.000 0.272 114 R C 0.894 176.993 176.300 -0.336 0.000 0.928 114 R CA 0.037 55.866 56.100 -0.450 0.000 1.077 114 R CB 0.555 30.295 30.300 -0.933 0.000 1.265 114 R HN 0.184 nan 8.270 nan 0.000 0.537 115 c N 0.184 118.524 118.600 -0.433 0.000 2.553 115 c HA 0.194 4.763 4.570 -0.003 0.000 0.447 115 c C 1.038 174.784 174.090 -0.573 0.000 1.351 115 c CA -0.545 55.536 56.329 -0.414 0.000 2.354 115 c CB 0.097 42.325 42.510 -0.471 0.000 2.905 115 c HN 0.233 nan 8.230 nan 0.000 0.554 116 K N 1.396 121.168 120.400 -1.046 0.000 2.491 116 K HA 0.299 4.617 4.320 -0.003 0.000 0.279 116 K C 1.225 177.618 176.600 -0.345 0.000 1.026 116 K CA 1.306 57.078 56.287 -0.858 0.000 1.070 116 K CB -0.182 31.732 32.500 -0.977 0.000 0.887 116 K HN 0.663 nan 8.250 nan 0.000 0.481 117 G N 2.404 111.102 108.800 -0.169 0.000 2.205 117 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.261 117 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.261 117 G C 0.245 175.119 174.900 -0.043 0.000 0.980 117 G CA 0.741 45.795 45.100 -0.076 0.000 0.632 117 G HN 0.836 nan 8.290 nan 0.000 0.533 118 T N -2.142 112.388 114.554 -0.041 0.000 2.884 118 T HA 0.528 4.876 4.350 -0.003 0.000 0.277 118 T C 0.088 174.827 174.700 0.064 0.000 0.976 118 T CA 0.339 62.448 62.100 0.016 0.000 0.956 118 T CB 1.835 70.729 68.868 0.044 0.000 1.113 118 T HN 0.167 nan 8.240 nan 0.000 0.554 119 D N 1.001 121.445 120.400 0.073 0.000 2.608 119 D HA 0.119 4.757 4.640 -0.003 0.000 0.224 119 D C 1.540 177.925 176.300 0.140 0.000 1.123 119 D CA -0.433 53.614 54.000 0.078 0.000 1.030 119 D CB -0.557 40.264 40.800 0.036 0.000 1.093 119 D HN 0.518 nan 8.370 nan 0.000 0.497 120 V N 0.867 120.908 119.914 0.211 0.000 3.186 120 V HA -0.192 3.926 4.120 -0.003 0.000 0.270 120 V C 1.933 178.219 176.094 0.320 0.000 1.149 120 V CA 1.240 63.764 62.300 0.372 0.000 1.160 120 V CB -0.852 31.165 31.823 0.323 0.000 0.758 120 V HN 0.459 nan 8.190 nan 0.000 0.516 121 Q N 0.641 120.548 119.800 0.178 0.000 2.226 121 Q HA -0.109 4.229 4.340 -0.003 0.000 0.204 121 Q C 2.267 178.318 176.000 0.085 0.000 0.975 121 Q CA 1.588 57.469 55.803 0.130 0.000 0.866 121 Q CB -0.297 28.490 28.738 0.081 0.000 0.915 121 Q HN 0.779 nan 8.270 nan 0.000 0.440 122 A N -0.278 122.545 122.820 0.006 0.000 2.019 122 A HA -0.177 4.142 4.320 -0.003 0.000 0.219 122 A C 1.234 178.698 177.584 -0.200 0.000 1.164 122 A CA 0.964 52.914 52.037 -0.145 0.000 0.644 122 A CB -0.982 17.851 19.000 -0.279 0.000 0.805 122 A HN 0.629 nan 8.150 nan 0.000 0.449 123 W N -1.547 119.798 121.300 0.075 0.000 2.848 123 W HA 0.138 4.797 4.660 -0.002 0.000 0.241 123 W C 1.064 177.622 176.519 0.065 0.000 1.289 123 W CA 0.074 57.469 57.345 0.083 0.000 1.396 123 W CB -0.020 29.504 29.460 0.105 0.000 1.138 123 W HN 0.223 nan 8.180 nan 0.000 0.677 124 I N -0.006 120.677 120.570 0.188 0.000 4.082 124 I HA 0.075 4.243 4.170 -0.003 0.000 0.337 124 I C 1.279 177.435 176.117 0.064 0.000 1.352 124 I CA -0.470 60.907 61.300 0.129 0.000 1.097 124 I CB -0.455 37.623 38.000 0.129 0.000 1.048 124 I HN -0.187 nan 8.210 nan 0.000 0.393 125 R N 0.537 121.054 120.500 0.028 0.000 2.623 125 R HA 0.363 4.701 4.340 -0.003 0.000 0.271 125 R C 1.139 177.444 176.300 0.008 0.000 1.043 125 R CA 0.854 56.955 56.100 0.001 0.000 1.083 125 R CB -0.048 30.229 30.300 -0.039 0.000 0.974 125 R HN 0.222 nan 8.270 nan 0.000 0.436 126 G N 1.707 110.511 108.800 0.007 0.000 2.184 126 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.264 126 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.264 126 G C 0.049 174.958 174.900 0.014 0.000 0.975 126 G CA 0.261 45.366 45.100 0.008 0.000 0.642 126 G HN 0.753 nan 8.290 nan 0.000 0.536 127 C N 0.819 120.132 119.300 0.021 0.000 2.527 127 C HA 0.623 5.081 4.460 -0.003 0.000 0.396 127 C C 0.953 175.955 174.990 0.019 0.000 1.289 127 C CA -0.593 58.438 59.018 0.022 0.000 2.047 127 C CB 0.611 28.370 27.740 0.031 0.000 2.568 127 C HN 0.477 nan 8.230 nan 0.000 0.573 128 R N 3.090 123.599 120.500 0.014 0.000 3.070 128 R HA 0.512 4.850 4.340 -0.003 0.000 0.252 128 R C -0.389 175.918 176.300 0.012 0.000 1.370 128 R CA 0.148 56.255 56.100 0.012 0.000 1.482 128 R CB -0.358 29.947 30.300 0.009 0.000 1.220 128 R HN 0.625 nan 8.270 nan 0.000 0.622 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502