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 2v1o_1_E DATA FIRST_RESID 14 DATA SEQUENCE AMRIMRPDDA NVAGNVHGGT ILKMIEEAGA IISTRHCNSQ NGERCVAALA DATA SEQUENCE RVERTDFLSP MCIGEVAHVS AEITYTSKHS VEVQVHVMSE NILTGTKKLT DATA SEQUENCE NKATLWYVPL SLKNVDKVLE VPPIVYLRQE QEEEGRKRYE AQKLERME 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.556 177.584 -0.047 0.000 1.274 14 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 14 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 15 M N 1.781 121.327 119.600 -0.090 0.000 2.327 15 M HA 0.666 5.146 4.480 -0.000 0.000 0.298 15 M C -0.757 175.464 176.300 -0.131 0.000 1.065 15 M CA -0.412 54.768 55.300 -0.200 0.000 0.916 15 M CB 2.089 34.544 32.600 -0.242 0.000 1.630 15 M HN 0.854 nan 8.290 nan 0.000 0.442 16 R N 3.907 124.329 120.500 -0.130 0.000 2.566 16 R HA 0.514 4.854 4.340 -0.000 0.000 0.271 16 R C -1.789 174.475 176.300 -0.060 0.000 1.071 16 R CA -0.618 55.440 56.100 -0.070 0.000 0.915 16 R CB 2.033 32.312 30.300 -0.034 0.000 1.228 16 R HN 0.861 nan 8.270 nan 0.000 0.449 17 I N 4.532 125.078 120.570 -0.040 0.000 2.588 17 I HA 0.124 4.294 4.170 -0.000 0.000 0.283 17 I C -0.049 176.063 176.117 -0.008 0.000 1.119 17 I CA -0.240 61.047 61.300 -0.021 0.000 1.419 17 I CB 0.706 38.698 38.000 -0.014 0.000 1.394 17 I HN 0.582 nan 8.210 nan 0.000 0.562 18 M N 7.988 127.588 119.600 -0.000 0.000 2.200 18 M HA 0.293 4.773 4.480 -0.000 0.000 0.355 18 M C -0.114 176.188 176.300 0.003 0.000 1.283 18 M CA 0.418 55.721 55.300 0.005 0.000 1.124 18 M CB 0.423 33.028 32.600 0.008 0.000 1.625 18 M HN 0.543 nan 8.290 nan 0.000 0.463 19 R N 3.104 123.607 120.500 0.006 0.000 2.828 19 R HA 0.409 4.749 4.340 -0.000 0.000 0.264 19 R C -1.708 174.596 176.300 0.007 0.000 1.022 19 R CA -1.723 54.381 56.100 0.006 0.000 1.021 19 R CB 0.327 30.632 30.300 0.009 0.000 1.163 19 R HN 0.282 nan 8.270 nan 0.000 0.494 20 P HA -0.200 nan 4.420 nan 0.000 0.216 20 P C 0.261 177.573 177.300 0.020 0.000 1.157 20 P CA 1.501 64.605 63.100 0.006 0.000 0.880 20 P CB 0.184 31.889 31.700 0.007 0.000 0.791 21 D N -1.504 118.913 120.400 0.029 0.000 2.310 21 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 21 D C 1.179 177.526 176.300 0.079 0.000 0.965 21 D CA 0.792 54.821 54.000 0.048 0.000 0.879 21 D CB -0.565 40.256 40.800 0.035 0.000 0.921 21 D HN 0.184 nan 8.370 nan 0.000 0.510 22 D N -0.321 120.115 120.400 0.060 0.000 2.347 22 D HA 0.095 4.735 4.640 -0.000 0.000 0.215 22 D C 0.548 176.882 176.300 0.057 0.000 0.976 22 D CA 0.349 54.394 54.000 0.075 0.000 0.884 22 D CB 0.374 41.196 40.800 0.038 0.000 0.915 22 D HN 0.133 nan 8.370 nan 0.000 0.526 23 A N 0.691 123.503 122.820 -0.014 0.000 2.435 23 A HA 0.507 4.827 4.320 -0.000 0.000 0.296 23 A C 0.027 177.425 177.584 -0.310 0.000 1.147 23 A CA -0.826 51.069 52.037 -0.235 0.000 0.775 23 A CB 1.373 20.290 19.000 -0.138 0.000 1.340 23 A HN 0.086 nan 8.150 nan 0.000 0.427 24 N N -0.612 117.785 118.700 -0.506 0.000 2.322 24 N HA 0.214 4.954 4.740 -0.000 0.000 0.270 24 N C 1.149 176.611 175.510 -0.079 0.000 1.286 24 N CA 0.335 53.252 53.050 -0.223 0.000 0.948 24 N CB -0.395 37.968 38.487 -0.207 0.000 1.164 24 N HN 0.922 nan 8.380 nan 0.000 0.551 25 V N -4.160 115.739 119.914 -0.024 0.000 2.490 25 V HA -0.053 4.067 4.120 -0.000 0.000 0.250 25 V C 1.963 178.042 176.094 -0.024 0.000 1.061 25 V CA 1.866 64.159 62.300 -0.012 0.000 1.064 25 V CB -1.720 30.105 31.823 0.002 0.000 0.670 25 V HN 0.758 nan 8.190 nan 0.000 0.461 26 A N 0.063 122.862 122.820 -0.036 0.000 2.206 26 A HA 0.433 4.753 4.320 -0.000 0.000 0.211 26 A C 2.124 179.683 177.584 -0.042 0.000 1.158 26 A CA 1.185 53.201 52.037 -0.034 0.000 0.761 26 A CB -0.708 18.272 19.000 -0.033 0.000 0.801 26 A HN 1.763 nan 8.150 nan 0.000 0.473 27 G N -0.915 107.849 108.800 -0.061 0.000 2.159 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 27 G C -0.171 174.683 174.900 -0.077 0.000 0.986 27 G CA 0.042 45.106 45.100 -0.060 0.000 0.651 27 G HN 0.615 nan 8.290 nan 0.000 0.523 28 N N 0.058 118.692 118.700 -0.109 0.000 2.472 28 N HA 0.474 5.214 4.740 -0.000 0.000 0.277 28 N C 0.364 175.754 175.510 -0.200 0.000 1.081 28 N CA -0.587 52.392 53.050 -0.118 0.000 0.973 28 N CB 2.032 40.460 38.487 -0.098 0.000 1.105 28 N HN 0.077 nan 8.380 nan 0.000 0.470 29 V N 3.279 123.113 119.914 -0.134 0.000 2.585 29 V HA -0.074 4.046 4.120 -0.000 0.000 0.296 29 V C 0.635 176.635 176.094 -0.158 0.000 1.035 29 V CA 0.033 62.256 62.300 -0.129 0.000 1.084 29 V CB -0.150 31.657 31.823 -0.028 0.000 0.953 29 V HN 0.656 nan 8.190 nan 0.000 0.483 30 H N 3.699 122.740 119.070 -0.047 0.000 2.815 30 H HA 0.047 4.603 4.556 -0.000 0.000 0.350 30 H C 1.397 176.650 175.328 -0.125 0.000 1.080 30 H CA 0.719 56.717 56.048 -0.083 0.000 1.433 30 H CB 0.984 30.711 29.762 -0.058 0.000 1.432 30 H HN 0.810 nan 8.280 nan 0.000 0.592 31 G N 2.620 111.350 108.800 -0.116 0.000 2.442 31 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 31 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 31 G C 1.800 176.635 174.900 -0.107 0.000 1.141 31 G CA 0.722 45.601 45.100 -0.370 0.000 0.763 31 G HN 0.700 nan 8.290 nan 0.000 0.554 32 G N 0.173 108.953 108.800 -0.034 0.000 2.442 32 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 32 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 32 G C 1.832 176.763 174.900 0.052 0.000 1.141 32 G CA 1.747 46.853 45.100 0.010 0.000 0.763 32 G HN 0.395 nan 8.290 nan 0.000 0.554 33 T N 1.534 116.131 114.554 0.071 0.000 2.708 33 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 33 T C 2.332 177.089 174.700 0.094 0.000 1.037 33 T CA 0.930 63.077 62.100 0.079 0.000 1.146 33 T CB -0.062 68.859 68.868 0.088 0.000 0.865 33 T HN 0.107 nan 8.240 nan 0.000 0.435 34 I N 1.012 121.658 120.570 0.128 0.000 2.286 34 I HA -0.025 4.145 4.170 -0.000 0.000 0.245 34 I C 2.380 178.612 176.117 0.193 0.000 1.104 34 I CA 1.033 62.444 61.300 0.185 0.000 1.397 34 I CB -1.327 36.861 38.000 0.314 0.000 1.072 34 I HN 0.264 nan 8.210 nan 0.000 0.417 35 L N 0.637 121.991 121.223 0.220 0.000 2.043 35 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 35 L C 2.653 179.595 176.870 0.120 0.000 1.075 35 L CA 1.646 56.597 54.840 0.185 0.000 0.752 35 L CB -0.634 41.528 42.059 0.172 0.000 0.891 35 L HN 0.253 nan 8.230 nan 0.000 0.432 36 K N 0.080 120.538 120.400 0.097 0.000 2.057 36 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 36 K C 2.205 178.852 176.600 0.078 0.000 1.049 36 K CA 1.520 57.853 56.287 0.077 0.000 0.931 36 K CB -0.065 32.471 32.500 0.059 0.000 0.714 36 K HN 0.172 nan 8.250 nan 0.000 0.440 37 M N 0.406 120.053 119.600 0.078 0.000 2.117 37 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 37 M C 2.114 178.457 176.300 0.072 0.000 1.065 37 M CA 1.498 56.838 55.300 0.067 0.000 1.114 37 M CB -0.229 32.410 32.600 0.064 0.000 1.361 37 M HN 0.183 nan 8.290 nan 0.000 0.408 38 I N -0.268 120.353 120.570 0.085 0.000 2.163 38 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 38 I C 2.664 178.845 176.117 0.108 0.000 1.085 38 I CA 1.319 62.668 61.300 0.082 0.000 1.347 38 I CB -0.525 37.518 38.000 0.072 0.000 1.044 38 I HN 0.347 nan 8.210 nan 0.000 0.408 39 E N 1.076 121.350 120.200 0.123 0.000 2.072 39 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 39 E C 1.984 178.683 176.600 0.165 0.000 0.985 39 E CA 1.385 57.892 56.400 0.179 0.000 0.801 39 E CB 0.019 29.806 29.700 0.145 0.000 0.750 39 E HN 0.518 nan 8.360 nan 0.000 0.452 40 E N 0.316 120.576 120.200 0.100 0.000 2.070 40 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 40 E C 2.065 178.684 176.600 0.032 0.000 1.004 40 E CA 1.382 57.819 56.400 0.062 0.000 0.805 40 E CB -0.197 29.530 29.700 0.046 0.000 0.744 40 E HN 0.293 nan 8.360 nan 0.000 0.451 41 A N 1.057 123.898 122.820 0.036 0.000 1.883 41 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 41 A C 2.466 180.032 177.584 -0.031 0.000 1.186 41 A CA 1.863 53.905 52.037 0.009 0.000 0.624 41 A CB -1.277 17.739 19.000 0.027 0.000 0.822 41 A HN 0.382 nan 8.150 nan 0.000 0.444 42 G N -0.704 108.103 108.800 0.011 0.000 2.422 42 G HA2 0.015 3.975 3.960 -0.000 0.000 0.218 42 G HA3 0.015 3.975 3.960 -0.000 0.000 0.218 42 G C 1.719 176.265 174.900 -0.591 0.000 1.146 42 G CA 1.474 46.518 45.100 -0.093 0.000 0.769 42 G HN 0.806 nan 8.290 nan 0.000 0.547 43 A N 0.731 123.351 122.820 -0.334 0.000 1.873 43 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 43 A C 2.396 179.831 177.584 -0.248 0.000 1.186 43 A CA 1.219 53.052 52.037 -0.340 0.000 0.616 43 A CB -0.343 18.655 19.000 -0.002 0.000 0.823 43 A HN 0.363 nan 8.150 nan 0.000 0.442 44 I N -0.602 119.882 120.570 -0.144 0.000 2.127 44 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 44 I C 2.438 178.485 176.117 -0.117 0.000 1.075 44 I CA 1.687 62.928 61.300 -0.098 0.000 1.334 44 I CB -0.226 37.740 38.000 -0.056 0.000 1.040 44 I HN 0.397 nan 8.210 nan 0.000 0.405 45 I N 0.328 120.812 120.570 -0.144 0.000 2.315 45 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 45 I C 2.733 178.775 176.117 -0.126 0.000 1.117 45 I CA 1.694 62.923 61.300 -0.118 0.000 1.404 45 I CB 0.019 37.954 38.000 -0.109 0.000 1.071 45 I HN 0.341 nan 8.210 nan 0.000 0.419 46 S N -0.857 114.699 115.700 -0.241 0.000 2.371 46 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 46 S C 1.914 176.466 174.600 -0.080 0.000 1.029 46 S CA 1.552 59.634 58.200 -0.196 0.000 0.978 46 S CB -0.885 62.050 63.200 -0.442 0.000 0.833 46 S HN 0.396 nan 8.310 nan 0.000 0.466 47 T N 2.277 116.761 114.554 -0.116 0.000 2.708 47 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 47 T C 1.920 176.603 174.700 -0.030 0.000 1.037 47 T CA 1.524 63.594 62.100 -0.051 0.000 1.146 47 T CB -0.391 68.448 68.868 -0.049 0.000 0.865 47 T HN 0.466 nan 8.240 nan 0.000 0.435 48 R N 0.106 120.587 120.500 -0.031 0.000 2.096 48 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 48 R C 2.448 178.744 176.300 -0.007 0.000 1.139 48 R CA 1.794 57.883 56.100 -0.019 0.000 0.952 48 R CB -0.527 29.762 30.300 -0.017 0.000 0.854 48 R HN 0.577 nan 8.270 nan 0.000 0.436 49 H N -0.187 118.840 119.070 -0.071 0.000 2.353 49 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 49 H C 1.801 177.097 175.328 -0.053 0.000 1.090 49 H CA 1.968 57.975 56.048 -0.069 0.000 1.327 49 H CB -0.105 29.606 29.762 -0.084 0.000 1.383 49 H HN 0.379 nan 8.280 nan 0.000 0.508 50 C N 1.282 120.520 119.300 -0.103 0.000 2.437 50 C HA -0.001 4.459 4.460 -0.000 0.000 0.283 50 C C 1.983 176.899 174.990 -0.124 0.000 1.424 50 C CA 0.383 59.327 59.018 -0.124 0.000 1.782 50 C CB -0.936 26.807 27.740 0.004 0.000 1.833 50 C HN 0.587 nan 8.230 nan 0.000 0.532 51 N N 0.660 119.297 118.700 -0.104 0.000 2.236 51 N HA -0.013 4.727 4.740 -0.000 0.000 0.196 51 N C 1.641 177.092 175.510 -0.099 0.000 1.114 51 N CA 0.610 53.611 53.050 -0.081 0.000 0.859 51 N CB 0.078 38.536 38.487 -0.048 0.000 0.982 51 N HN 0.637 nan 8.380 nan 0.000 0.493 52 S N 0.077 115.685 115.700 -0.153 0.000 2.474 52 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 52 S C 1.339 175.872 174.600 -0.112 0.000 0.997 52 S CA 0.740 58.861 58.200 -0.131 0.000 0.949 52 S CB 0.129 63.233 63.200 -0.160 0.000 0.766 52 S HN 0.101 nan 8.310 nan 0.000 0.517 53 Q N 0.983 120.709 119.800 -0.124 0.000 2.188 53 Q HA 0.285 4.625 4.340 -0.000 0.000 0.212 53 Q C -0.402 175.560 176.000 -0.063 0.000 0.846 53 Q CA -0.188 55.562 55.803 -0.089 0.000 0.989 53 Q CB -0.041 28.639 28.738 -0.098 0.000 1.114 53 Q HN 0.508 nan 8.270 nan 0.000 0.488 54 N N 0.935 119.600 118.700 -0.059 0.000 2.740 54 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 54 N C 0.346 175.835 175.510 -0.035 0.000 1.062 54 N CA 1.080 54.105 53.050 -0.041 0.000 0.704 54 N CB -1.212 37.256 38.487 -0.032 0.000 0.968 54 N HN 0.425 nan 8.380 nan 0.000 0.547 55 G N 0.020 108.795 108.800 -0.042 0.000 2.570 55 G HA2 0.174 4.134 3.960 -0.000 0.000 0.276 55 G HA3 0.174 4.134 3.960 -0.000 0.000 0.276 55 G C 0.015 174.903 174.900 -0.019 0.000 1.346 55 G CA -0.320 44.762 45.100 -0.030 0.000 1.034 55 G HN 0.417 nan 8.290 nan 0.000 0.512 56 E N 0.055 120.250 120.200 -0.009 0.000 2.529 56 E HA -0.034 4.316 4.350 -0.000 0.000 0.259 56 E C 0.210 176.808 176.600 -0.003 0.000 0.966 56 E CA -0.195 56.203 56.400 -0.002 0.000 0.937 56 E CB 0.403 30.107 29.700 0.006 0.000 0.923 56 E HN 0.143 nan 8.360 nan 0.000 0.468 57 R N 3.340 123.838 120.500 -0.003 0.000 2.522 57 R HA 0.088 4.428 4.340 -0.000 0.000 0.284 57 R C -0.117 176.186 176.300 0.005 0.000 1.032 57 R CA 0.029 56.127 56.100 -0.003 0.000 1.049 57 R CB -0.378 29.921 30.300 -0.002 0.000 0.956 57 R HN 0.632 nan 8.270 nan 0.000 0.422 58 C N -0.828 118.476 119.300 0.005 0.000 3.291 58 C HA 0.794 5.254 4.460 -0.000 0.000 0.316 58 C C -0.540 174.461 174.990 0.019 0.000 1.391 58 C CA -0.957 58.071 59.018 0.017 0.000 1.394 58 C CB 1.589 29.343 27.740 0.024 0.000 1.744 58 C HN 0.449 nan 8.230 nan 0.000 0.461 59 V N 1.568 121.502 119.914 0.033 0.000 2.588 59 V HA 0.740 4.860 4.120 -0.000 0.000 0.304 59 V C 0.569 176.704 176.094 0.068 0.000 1.042 59 V CA -0.032 62.291 62.300 0.038 0.000 0.877 59 V CB 1.638 33.484 31.823 0.038 0.000 0.996 59 V HN 1.431 nan 8.190 nan 0.000 0.425 60 A N 3.695 126.557 122.820 0.069 0.000 2.404 60 A HA 0.760 5.080 4.320 -0.000 0.000 0.273 60 A C 0.434 178.175 177.584 0.261 0.000 1.144 60 A CA 0.233 52.356 52.037 0.143 0.000 0.806 60 A CB 0.264 19.299 19.000 0.058 0.000 1.080 60 A HN 1.363 nan 8.150 nan 0.000 0.509 61 A N 2.647 125.637 122.820 0.284 0.000 2.312 61 A HA 0.588 4.908 4.320 -0.000 0.000 0.326 61 A C -0.161 177.558 177.584 0.225 0.000 1.172 61 A CA -0.608 51.575 52.037 0.244 0.000 0.821 61 A CB 0.435 19.514 19.000 0.132 0.000 1.166 61 A HN 1.289 nan 8.150 nan 0.000 0.493 62 L N 2.560 123.818 121.223 0.058 0.000 2.462 62 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 62 L C 0.989 177.769 176.870 -0.151 0.000 1.166 62 L CA 1.227 55.860 54.840 -0.345 0.000 0.880 62 L CB 0.847 42.746 42.059 -0.265 0.000 1.142 62 L HN 0.800 nan 8.230 nan 0.000 0.473 63 A N 5.906 128.636 122.820 -0.149 0.000 2.055 63 A HA 0.326 4.646 4.320 -0.000 0.000 0.205 63 A C 0.824 178.398 177.584 -0.016 0.000 1.235 63 A CA 0.197 52.218 52.037 -0.026 0.000 0.822 63 A CB 0.146 19.172 19.000 0.043 0.000 0.903 63 A HN 0.701 nan 8.150 nan 0.000 0.473 64 R N -0.717 119.782 120.500 -0.002 0.000 2.561 64 R HA 0.523 4.863 4.340 -0.000 0.000 0.266 64 R C -2.388 173.957 176.300 0.074 0.000 1.091 64 R CA -0.376 55.756 56.100 0.054 0.000 0.927 64 R CB 1.720 32.073 30.300 0.089 0.000 1.240 64 R HN -0.026 nan 8.270 nan 0.000 0.449 65 V N 4.055 124.004 119.914 0.058 0.000 2.370 65 V HA 0.311 4.431 4.120 -0.000 0.000 0.283 65 V C 0.188 176.340 176.094 0.096 0.000 1.023 65 V CA -0.749 61.592 62.300 0.067 0.000 0.857 65 V CB 1.335 33.184 31.823 0.043 0.000 0.985 65 V HN 0.747 nan 8.190 nan 0.000 0.443 66 E N 3.088 123.365 120.200 0.129 0.000 2.376 66 E HA 0.255 4.605 4.350 -0.000 0.000 0.254 66 E C 0.123 176.757 176.600 0.058 0.000 1.213 66 E CA -0.600 55.872 56.400 0.119 0.000 0.945 66 E CB 0.631 30.427 29.700 0.160 0.000 1.057 66 E HN 0.438 nan 8.360 nan 0.000 0.479 67 R N 0.644 121.171 120.500 0.046 0.000 2.561 67 R HA -0.007 4.333 4.340 -0.000 0.000 0.347 67 R C 0.364 176.660 176.300 -0.008 0.000 0.916 67 R CA 0.418 56.533 56.100 0.024 0.000 1.063 67 R CB -0.254 30.059 30.300 0.021 0.000 0.916 67 R HN 0.206 nan 8.270 nan 0.000 0.410 68 T N 1.928 116.470 114.554 -0.021 0.000 2.824 68 T HA 0.212 4.562 4.350 -0.000 0.000 0.280 68 T C -0.769 173.860 174.700 -0.118 0.000 0.995 68 T CA -0.931 61.103 62.100 -0.110 0.000 1.009 68 T CB 0.833 69.602 68.868 -0.164 0.000 0.955 68 T HN 0.362 nan 8.240 nan 0.000 0.452 69 D N 3.414 123.698 120.400 -0.193 0.000 2.375 69 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 69 D C -0.826 175.330 176.300 -0.242 0.000 1.061 69 D CA -0.191 53.745 54.000 -0.106 0.000 0.834 69 D CB 1.184 41.956 40.800 -0.046 0.000 1.247 69 D HN 0.478 nan 8.370 nan 0.000 0.489 70 F N 1.870 121.819 119.950 -0.001 0.000 2.391 70 F HA 0.228 4.755 4.527 -0.000 0.000 0.359 70 F C 1.534 177.335 175.800 0.002 0.000 1.122 70 F CA -0.519 57.482 58.000 0.002 0.000 1.120 70 F CB 1.014 40.019 39.000 0.009 0.000 1.142 70 F HN 0.203 nan 8.300 nan 0.000 0.483 71 L N 1.724 123.014 121.223 0.111 0.000 2.354 71 L HA 0.157 4.497 4.340 -0.000 0.000 0.212 71 L C 0.478 177.391 176.870 0.072 0.000 1.091 71 L CA 0.242 55.121 54.840 0.065 0.000 0.828 71 L CB -0.096 41.974 42.059 0.018 0.000 0.973 71 L HN 0.630 nan 8.230 nan 0.000 0.461 72 S N -1.501 114.255 115.700 0.092 0.000 2.550 72 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 72 S C -2.909 171.741 174.600 0.084 0.000 1.145 72 S CA -1.204 57.039 58.200 0.071 0.000 0.852 72 S CB 1.576 64.806 63.200 0.050 0.000 1.119 72 S HN -0.184 nan 8.310 nan 0.000 0.465 73 P HA 0.369 nan 4.420 nan 0.000 0.274 73 P C -1.045 176.280 177.300 0.041 0.000 1.237 73 P CA -0.490 62.633 63.100 0.039 0.000 0.793 73 P CB 0.594 32.302 31.700 0.012 0.000 0.977 74 M N 0.907 120.526 119.600 0.032 0.000 2.535 74 M HA 0.443 4.923 4.480 -0.000 0.000 0.314 74 M C -1.339 174.963 176.300 0.003 0.000 1.153 74 M CA -0.427 54.892 55.300 0.031 0.000 0.924 74 M CB 1.601 34.232 32.600 0.051 0.000 1.710 74 M HN 0.376 nan 8.290 nan 0.000 0.451 75 C N 2.774 122.077 119.300 0.005 0.000 2.667 75 C HA 0.576 5.036 4.460 -0.000 0.000 0.323 75 C C 0.089 175.075 174.990 -0.007 0.000 1.214 75 C CA -1.181 57.831 59.018 -0.010 0.000 1.721 75 C CB 1.223 28.960 27.740 -0.006 0.000 2.275 75 C HN 0.846 nan 8.230 nan 0.000 0.491 76 I N 2.256 122.816 120.570 -0.016 0.000 2.845 76 I HA 0.266 4.436 4.170 -0.000 0.000 0.296 76 I C 1.468 177.585 176.117 -0.001 0.000 1.216 76 I CA 2.170 63.465 61.300 -0.009 0.000 1.438 76 I CB -0.182 37.810 38.000 -0.013 0.000 1.342 76 I HN 1.127 nan 8.210 nan 0.000 0.577 77 G N 3.907 112.709 108.800 0.003 0.000 2.268 77 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.240 77 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.240 77 G C 0.169 175.077 174.900 0.012 0.000 1.010 77 G CA -0.295 44.809 45.100 0.006 0.000 0.618 77 G HN 0.646 nan 8.290 nan 0.000 0.516 78 E N 0.053 120.263 120.200 0.017 0.000 2.373 78 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 78 E C -0.062 176.556 176.600 0.029 0.000 1.073 78 E CA -0.372 56.046 56.400 0.030 0.000 0.894 78 E CB 1.883 31.605 29.700 0.037 0.000 1.008 78 E HN 0.119 nan 8.360 nan 0.000 0.420 79 V N 2.051 121.993 119.914 0.047 0.000 2.383 79 V HA 0.310 4.430 4.120 -0.000 0.000 0.275 79 V C 0.028 176.142 176.094 0.034 0.000 1.036 79 V CA -0.603 61.700 62.300 0.004 0.000 0.889 79 V CB 1.084 32.895 31.823 -0.021 0.000 0.985 79 V HN 0.721 nan 8.190 nan 0.000 0.459 80 A N 4.322 127.129 122.820 -0.021 0.000 2.309 80 A HA 0.583 4.903 4.320 -0.000 0.000 0.290 80 A C -0.415 177.126 177.584 -0.072 0.000 1.206 80 A CA -0.225 51.827 52.037 0.025 0.000 0.850 80 A CB -0.275 18.744 19.000 0.032 0.000 1.118 80 A HN 0.941 nan 8.150 nan 0.000 0.523 81 H N 0.962 120.051 119.070 0.031 0.000 2.541 81 H HA 0.497 5.053 4.556 -0.000 0.000 0.316 81 H C -0.643 174.705 175.328 0.034 0.000 1.043 81 H CA -0.269 55.795 56.048 0.027 0.000 1.232 81 H CB 1.480 31.255 29.762 0.022 0.000 1.406 81 H HN 0.339 nan 8.280 nan 0.000 0.469 82 V N 3.492 123.473 119.914 0.111 0.000 2.409 82 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 82 V C -0.334 175.804 176.094 0.075 0.000 1.020 82 V CA -0.738 61.614 62.300 0.087 0.000 0.848 82 V CB 1.343 33.201 31.823 0.058 0.000 0.990 82 V HN 0.905 nan 8.190 nan 0.000 0.430 83 S N 3.468 119.216 115.700 0.080 0.000 2.521 83 S HA 0.941 5.411 4.470 -0.000 0.000 0.295 83 S C -0.497 174.135 174.600 0.054 0.000 1.098 83 S CA -0.519 57.711 58.200 0.051 0.000 0.999 83 S CB 2.148 65.365 63.200 0.028 0.000 1.034 83 S HN 1.233 nan 8.310 nan 0.000 0.483 84 A N 1.590 124.422 122.820 0.021 0.000 2.374 84 A HA 0.867 5.187 4.320 -0.000 0.000 0.317 84 A C -0.596 176.977 177.584 -0.018 0.000 1.094 84 A CA -0.682 51.362 52.037 0.012 0.000 0.765 84 A CB 1.535 20.530 19.000 -0.008 0.000 1.268 84 A HN 0.930 nan 8.150 nan 0.000 0.438 85 E N 1.750 121.936 120.200 -0.024 0.000 2.290 85 E HA 0.475 4.825 4.350 -0.000 0.000 0.274 85 E C -1.517 175.034 176.600 -0.082 0.000 0.889 85 E CA -0.547 55.819 56.400 -0.055 0.000 0.760 85 E CB 1.393 31.065 29.700 -0.046 0.000 1.206 85 E HN 0.623 nan 8.360 nan 0.000 0.419 86 I N 4.137 124.629 120.570 -0.130 0.000 2.436 86 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 86 I C 1.361 177.386 176.117 -0.154 0.000 1.083 86 I CA 0.316 61.509 61.300 -0.179 0.000 1.372 86 I CB 0.975 38.798 38.000 -0.295 0.000 1.408 86 I HN 0.668 nan 8.210 nan 0.000 0.516 87 T N 2.738 117.231 114.554 -0.102 0.000 2.990 87 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 87 T C -0.073 174.721 174.700 0.158 0.000 1.039 87 T CA 0.071 62.172 62.100 0.001 0.000 1.036 87 T CB 0.156 69.029 68.868 0.008 0.000 0.994 87 T HN 0.436 nan 8.240 nan 0.000 0.489 88 Y N 1.785 122.037 120.300 -0.080 0.000 2.552 88 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 88 Y C -1.477 174.409 175.900 -0.023 0.000 1.094 88 Y CA -1.059 57.067 58.100 0.042 0.000 1.028 88 Y CB 1.994 40.503 38.460 0.082 0.000 1.321 88 Y HN 0.216 nan 8.280 nan 0.000 0.456 89 T N 1.004 115.159 114.554 -0.665 0.000 2.886 89 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 89 T C -0.407 173.826 174.700 -0.778 0.000 1.012 89 T CA -0.320 61.495 62.100 -0.475 0.000 0.982 89 T CB 1.320 70.037 68.868 -0.251 0.000 1.018 89 T HN 0.811 nan 8.240 nan 0.000 0.451 90 S N 2.346 117.842 115.700 -0.340 0.000 2.677 90 S HA 0.445 4.915 4.470 -0.000 0.000 0.290 90 S C 1.330 175.810 174.600 -0.201 0.000 1.124 90 S CA -0.895 57.098 58.200 -0.346 0.000 1.017 90 S CB 1.150 64.127 63.200 -0.372 0.000 1.215 90 S HN 0.865 nan 8.310 nan 0.000 0.524 91 K N -0.238 120.049 120.400 -0.188 0.000 2.103 91 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 91 K C 0.774 177.092 176.600 -0.470 0.000 1.048 91 K CA 1.587 57.681 56.287 -0.322 0.000 0.930 91 K CB -0.211 32.080 32.500 -0.348 0.000 0.716 91 K HN 0.719 nan 8.250 nan 0.000 0.444 92 H N -1.380 117.733 119.070 0.072 0.000 3.052 92 H HA 0.181 4.737 4.556 -0.000 0.000 0.257 92 H C -0.405 175.014 175.328 0.151 0.000 1.193 92 H CA 0.077 56.184 56.048 0.097 0.000 1.072 92 H CB 0.803 30.620 29.762 0.091 0.000 1.685 92 H HN 0.127 nan 8.280 nan 0.000 0.630 93 S N 0.159 116.020 115.700 0.267 0.000 2.618 93 S HA 0.641 5.112 4.470 -0.000 0.000 0.277 93 S C -0.741 174.060 174.600 0.334 0.000 1.138 93 S CA -0.691 57.725 58.200 0.360 0.000 0.844 93 S CB 2.844 66.342 63.200 0.497 0.000 1.127 93 S HN -0.073 nan 8.310 nan 0.000 0.474 94 V N 1.448 121.577 119.914 0.360 0.000 2.531 94 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 94 V C -0.325 175.789 176.094 0.033 0.000 1.034 94 V CA -0.579 61.819 62.300 0.163 0.000 0.865 94 V CB 1.426 33.322 31.823 0.121 0.000 0.995 94 V HN 1.004 nan 8.190 nan 0.000 0.424 95 E N 3.506 123.512 120.200 -0.323 0.000 2.200 95 E HA 0.581 4.931 4.350 -0.000 0.000 0.283 95 E C -1.531 174.851 176.600 -0.363 0.000 1.015 95 E CA -0.355 55.550 56.400 -0.824 0.000 0.819 95 E CB 1.750 30.719 29.700 -1.218 0.000 1.081 95 E HN 0.517 nan 8.360 nan 0.000 0.397 96 V N 4.975 124.734 119.914 -0.259 0.000 2.487 96 V HA 0.228 4.348 4.120 -0.000 0.000 0.298 96 V C -0.431 175.611 176.094 -0.087 0.000 1.028 96 V CA -0.807 61.432 62.300 -0.101 0.000 0.860 96 V CB 1.661 33.501 31.823 0.029 0.000 0.991 96 V HN 0.721 nan 8.190 nan 0.000 0.427 97 Q N 2.876 122.644 119.800 -0.052 0.000 2.257 97 Q HA 0.679 5.019 4.340 -0.000 0.000 0.255 97 Q C -1.093 174.943 176.000 0.061 0.000 0.920 97 Q CA -0.462 55.339 55.803 -0.004 0.000 0.927 97 Q CB 2.409 31.169 28.738 0.037 0.000 1.229 97 Q HN 0.613 nan 8.270 nan 0.000 0.433 98 V N 2.627 122.564 119.914 0.038 0.000 2.540 98 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 98 V C -0.985 175.127 176.094 0.031 0.000 1.035 98 V CA -0.901 61.440 62.300 0.068 0.000 0.873 98 V CB 1.536 33.379 31.823 0.033 0.000 0.992 98 V HN 0.731 nan 8.190 nan 0.000 0.428 99 H N 1.907 120.964 119.070 -0.022 0.000 2.469 99 H HA 0.724 5.280 4.556 -0.000 0.000 0.342 99 H C -0.649 174.677 175.328 -0.004 0.000 1.115 99 H CA -0.470 55.563 56.048 -0.024 0.000 1.204 99 H CB 2.022 31.772 29.762 -0.020 0.000 1.492 99 H HN 0.426 nan 8.280 nan 0.000 0.499 100 V N 4.428 124.381 119.914 0.065 0.000 2.448 100 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 100 V C -0.220 175.924 176.094 0.083 0.000 1.025 100 V CA -0.656 61.689 62.300 0.075 0.000 0.859 100 V CB 1.511 33.361 31.823 0.045 0.000 0.988 100 V HN 0.717 nan 8.190 nan 0.000 0.431 101 M N 4.578 124.247 119.600 0.115 0.000 2.311 101 M HA 0.563 5.043 4.480 -0.000 0.000 0.325 101 M C -0.074 176.310 176.300 0.140 0.000 1.061 101 M CA -0.363 54.992 55.300 0.091 0.000 0.957 101 M CB 2.056 34.675 32.600 0.031 0.000 1.646 101 M HN 0.761 nan 8.290 nan 0.000 0.434 102 S N 3.240 119.002 115.700 0.103 0.000 2.525 102 S HA 0.444 4.914 4.470 -0.000 0.000 0.278 102 S C -0.736 173.927 174.600 0.105 0.000 1.234 102 S CA -0.699 57.572 58.200 0.118 0.000 1.058 102 S CB 1.448 64.697 63.200 0.081 0.000 0.983 102 S HN 0.799 nan 8.310 nan 0.000 0.495 103 E N 2.340 122.633 120.200 0.156 0.000 2.191 103 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 103 E C -1.186 175.468 176.600 0.091 0.000 0.881 103 E CA -0.646 55.824 56.400 0.116 0.000 0.757 103 E CB 0.886 30.701 29.700 0.192 0.000 1.147 103 E HN 0.698 nan 8.360 nan 0.000 0.414 104 N N 5.650 124.383 118.700 0.054 0.000 2.406 104 N HA 0.077 4.817 4.740 -0.000 0.000 0.251 104 N C 0.950 176.483 175.510 0.039 0.000 1.069 104 N CA -0.117 52.957 53.050 0.040 0.000 0.947 104 N CB 0.615 39.118 38.487 0.027 0.000 1.111 104 N HN 0.679 nan 8.380 nan 0.000 0.497 105 I N 1.253 121.848 120.570 0.041 0.000 3.428 105 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 105 I C 0.982 177.113 176.117 0.024 0.000 1.287 105 I CA 0.260 61.582 61.300 0.037 0.000 1.396 105 I CB 0.136 38.161 38.000 0.041 0.000 1.062 105 I HN 0.323 nan 8.210 nan 0.000 0.471 106 L N 1.292 122.527 121.223 0.020 0.000 2.127 106 L HA -0.012 4.328 4.340 -0.000 0.000 0.203 106 L C 2.704 179.581 176.870 0.012 0.000 1.080 106 L CA 1.709 56.558 54.840 0.014 0.000 0.768 106 L CB -0.731 41.335 42.059 0.012 0.000 0.924 106 L HN 0.447 nan 8.230 nan 0.000 0.444 107 T N -4.587 109.975 114.554 0.013 0.000 3.015 107 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 107 T C 1.498 176.203 174.700 0.009 0.000 1.057 107 T CA 0.651 62.757 62.100 0.010 0.000 1.066 107 T CB 0.919 69.793 68.868 0.010 0.000 0.959 107 T HN 0.420 nan 8.240 nan 0.000 0.488 108 G N 1.135 109.942 108.800 0.012 0.000 2.217 108 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 108 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 108 G C 0.257 175.160 174.900 0.004 0.000 0.990 108 G CA 0.093 45.198 45.100 0.008 0.000 0.627 108 G HN 0.738 nan 8.290 nan 0.000 0.522 109 T N 1.994 116.552 114.554 0.008 0.000 2.867 109 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 109 T C 0.287 174.990 174.700 0.005 0.000 0.989 109 T CA 0.581 62.684 62.100 0.005 0.000 1.159 109 T CB 1.062 69.935 68.868 0.009 0.000 0.928 109 T HN 0.410 nan 8.240 nan 0.000 0.538 110 K N 2.989 123.385 120.400 -0.006 0.000 2.270 110 K HA 0.514 4.834 4.320 -0.000 0.000 0.255 110 K C -0.369 176.229 176.600 -0.003 0.000 0.936 110 K CA -0.810 55.468 56.287 -0.014 0.000 0.809 110 K CB 1.851 34.319 32.500 -0.053 0.000 1.131 110 K HN 0.418 nan 8.250 nan 0.000 0.427 111 K N 2.036 122.443 120.400 0.011 0.000 2.422 111 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 111 K C -1.243 175.373 176.600 0.027 0.000 0.933 111 K CA -1.131 55.168 56.287 0.019 0.000 0.798 111 K CB 1.914 34.430 32.500 0.028 0.000 1.238 111 K HN 0.247 nan 8.250 nan 0.000 0.428 112 L N 2.716 123.954 121.223 0.025 0.000 2.433 112 L HA 0.105 4.445 4.340 -0.000 0.000 0.275 112 L C 0.595 177.480 176.870 0.026 0.000 1.128 112 L CA 1.043 55.901 54.840 0.030 0.000 0.875 112 L CB 0.650 42.727 42.059 0.031 0.000 1.171 112 L HN 0.720 nan 8.230 nan 0.000 0.463 113 T N 3.699 118.272 114.554 0.031 0.000 2.939 113 T HA 0.113 4.463 4.350 -0.000 0.000 0.254 113 T C 0.608 175.295 174.700 -0.021 0.000 1.041 113 T CA 0.517 62.646 62.100 0.048 0.000 1.142 113 T CB -0.124 68.799 68.868 0.091 0.000 0.874 113 T HN 0.624 nan 8.240 nan 0.000 0.452 114 N N 0.729 119.367 118.700 -0.104 0.000 2.446 114 N HA 0.218 4.958 4.740 -0.000 0.000 0.272 114 N C -2.152 173.187 175.510 -0.285 0.000 1.127 114 N CA -0.357 52.522 53.050 -0.286 0.000 0.896 114 N CB 1.857 40.081 38.487 -0.438 0.000 1.658 114 N HN 0.051 nan 8.380 nan 0.000 0.483 115 K N 1.459 121.650 120.400 -0.348 0.000 2.292 115 K HA 0.769 5.089 4.320 -0.000 0.000 0.257 115 K C -1.111 175.298 176.600 -0.320 0.000 0.940 115 K CA -0.723 55.306 56.287 -0.431 0.000 0.811 115 K CB 2.023 34.255 32.500 -0.448 0.000 1.120 115 K HN 0.571 nan 8.250 nan 0.000 0.428 116 A N 1.765 124.430 122.820 -0.259 0.000 2.475 116 A HA 0.674 4.994 4.320 -0.000 0.000 0.301 116 A C -0.941 176.583 177.584 -0.100 0.000 1.059 116 A CA -0.651 51.291 52.037 -0.159 0.000 0.710 116 A CB 1.754 20.678 19.000 -0.127 0.000 1.288 116 A HN 0.525 nan 8.150 nan 0.000 0.408 117 T N 2.263 116.781 114.554 -0.060 0.000 2.812 117 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 117 T C -0.567 174.114 174.700 -0.032 0.000 0.990 117 T CA -0.142 61.922 62.100 -0.060 0.000 0.960 117 T CB 0.538 69.377 68.868 -0.048 0.000 0.948 117 T HN 0.480 nan 8.240 nan 0.000 0.438 118 L N 2.040 123.215 121.223 -0.081 0.000 2.341 118 L HA 0.705 5.045 4.340 -0.000 0.000 0.267 118 L C -1.281 175.503 176.870 -0.144 0.000 1.009 118 L CA -1.049 53.768 54.840 -0.039 0.000 0.819 118 L CB 2.152 44.233 42.059 0.038 0.000 1.323 118 L HN 0.612 nan 8.230 nan 0.000 0.425 119 W N 0.643 121.898 121.300 -0.074 0.000 2.656 119 W HA 0.583 5.244 4.660 0.000 0.000 0.327 119 W C -0.903 175.522 176.519 -0.156 0.000 1.041 119 W CA -0.224 57.126 57.345 0.007 0.000 1.229 119 W CB 1.305 30.793 29.460 0.047 0.000 1.397 119 W HN 0.178 nan 8.180 nan 0.000 0.479 120 Y N 1.461 121.924 120.300 0.271 0.000 2.509 120 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 120 Y C -0.149 175.874 175.900 0.205 0.000 1.038 120 Y CA -1.313 56.900 58.100 0.188 0.000 1.089 120 Y CB 1.827 40.354 38.460 0.113 0.000 1.241 120 Y HN -0.035 nan 8.280 nan 0.000 0.468 121 V N 4.008 124.111 119.914 0.316 0.000 2.531 121 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 121 V C -2.485 173.729 176.094 0.199 0.000 1.034 121 V CA -2.289 60.154 62.300 0.239 0.000 0.865 121 V CB 1.904 33.834 31.823 0.177 0.000 0.995 121 V HN 0.533 nan 8.190 nan 0.000 0.424 122 P HA 0.357 nan 4.420 nan 0.000 0.276 122 P C -1.146 176.214 177.300 0.100 0.000 1.243 122 P CA -0.051 63.123 63.100 0.123 0.000 0.768 122 P CB 0.932 32.693 31.700 0.102 0.000 0.856 123 L N 1.913 123.185 121.223 0.081 0.000 2.341 123 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 123 L C 0.948 177.845 176.870 0.045 0.000 1.005 123 L CA -0.984 53.892 54.840 0.060 0.000 0.818 123 L CB 1.897 43.990 42.059 0.057 0.000 1.259 123 L HN 0.329 nan 8.230 nan 0.000 0.418 124 S N 1.852 117.573 115.700 0.036 0.000 2.552 124 S HA 0.118 4.588 4.470 -0.000 0.000 0.289 124 S C 1.185 175.799 174.600 0.023 0.000 1.304 124 S CA -0.297 57.919 58.200 0.026 0.000 1.063 124 S CB 0.454 63.667 63.200 0.022 0.000 0.848 124 S HN 0.593 nan 8.310 nan 0.000 0.499 125 L N 4.423 125.657 121.223 0.019 0.000 2.072 125 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 125 L C 2.708 179.587 176.870 0.014 0.000 1.079 125 L CA 1.212 56.062 54.840 0.016 0.000 0.752 125 L CB -0.395 41.672 42.059 0.013 0.000 0.906 125 L HN 0.742 nan 8.230 nan 0.000 0.436 126 K N 0.166 120.573 120.400 0.011 0.000 2.031 126 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 126 K C 0.312 176.918 176.600 0.010 0.000 1.049 126 K CA 0.785 57.078 56.287 0.009 0.000 0.939 126 K CB 0.192 32.696 32.500 0.007 0.000 0.717 126 K HN 0.240 nan 8.250 nan 0.000 0.438 127 N N 2.180 120.886 118.700 0.012 0.000 2.602 127 N HA 0.022 4.762 4.740 -0.000 0.000 0.238 127 N C 1.096 176.614 175.510 0.013 0.000 1.084 127 N CA -0.036 53.021 53.050 0.011 0.000 0.952 127 N CB 1.513 40.006 38.487 0.011 0.000 1.244 127 N HN -0.106 nan 8.380 nan 0.000 0.512 128 V N 1.509 121.430 119.914 0.012 0.000 2.255 128 V HA -0.303 3.817 4.120 -0.000 0.000 0.258 128 V C 0.927 177.032 176.094 0.017 0.000 1.069 128 V CA 1.890 64.199 62.300 0.014 0.000 1.082 128 V CB -0.129 31.701 31.823 0.012 0.000 0.707 128 V HN 0.603 nan 8.190 nan 0.000 0.466 129 D N -0.609 119.799 120.400 0.014 0.000 2.670 129 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 129 D C 0.384 176.691 176.300 0.012 0.000 1.286 129 D CA -0.109 53.900 54.000 0.015 0.000 0.830 129 D CB 0.262 41.069 40.800 0.011 0.000 1.065 129 D HN 0.455 nan 8.370 nan 0.000 0.486 130 K N 1.669 122.078 120.400 0.014 0.000 2.310 130 K HA 0.199 4.519 4.320 -0.000 0.000 0.290 130 K C -0.203 176.410 176.600 0.021 0.000 1.077 130 K CA -0.317 55.977 56.287 0.012 0.000 0.922 130 K CB 0.792 33.301 32.500 0.015 0.000 1.057 130 K HN -0.220 nan 8.250 nan 0.000 0.479 131 V N 6.766 126.685 119.914 0.008 0.000 2.521 131 V HA 0.065 4.185 4.120 -0.000 0.000 0.286 131 V C 0.529 176.661 176.094 0.064 0.000 1.034 131 V CA -0.053 62.260 62.300 0.021 0.000 1.045 131 V CB 0.383 32.175 31.823 -0.051 0.000 0.974 131 V HN 0.683 nan 8.190 nan 0.000 0.480 132 L N 4.074 125.370 121.223 0.121 0.000 2.358 132 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 132 L C 0.406 177.425 176.870 0.248 0.000 1.032 132 L CA -0.833 54.095 54.840 0.147 0.000 0.805 132 L CB 1.401 43.509 42.059 0.081 0.000 1.253 132 L HN 0.560 nan 8.230 nan 0.000 0.452 133 E N 0.433 120.731 120.200 0.162 0.000 2.338 133 E HA 0.198 4.548 4.350 -0.000 0.000 0.272 133 E C -0.990 175.605 176.600 -0.008 0.000 1.029 133 E CA -0.439 55.973 56.400 0.019 0.000 0.872 133 E CB 1.608 31.280 29.700 -0.046 0.000 1.015 133 E HN 0.173 nan 8.360 nan 0.000 0.417 134 V N 5.727 125.620 119.914 -0.036 0.000 2.461 134 V HA 0.137 4.257 4.120 -0.000 0.000 0.275 134 V C -2.036 174.040 176.094 -0.030 0.000 1.047 134 V CA -1.803 60.499 62.300 0.004 0.000 0.955 134 V CB 0.733 32.595 31.823 0.065 0.000 0.988 134 V HN 0.601 nan 8.190 nan 0.000 0.471 135 P HA 0.160 nan 4.420 nan 0.000 0.265 135 P C -2.572 174.755 177.300 0.045 0.000 1.193 135 P CA -0.863 62.177 63.100 -0.099 0.000 0.765 135 P CB -0.158 31.366 31.700 -0.293 0.000 0.823 136 P HA 0.041 nan 4.420 nan 0.000 0.267 136 P C -0.165 177.142 177.300 0.012 0.000 1.200 136 P CA 0.222 63.318 63.100 -0.007 0.000 0.772 136 P CB 0.173 31.864 31.700 -0.015 0.000 0.855 137 I N -0.171 120.317 120.570 -0.137 0.000 2.577 137 I HA 0.440 4.610 4.170 -0.000 0.000 0.300 137 I C -0.042 175.848 176.117 -0.378 0.000 0.990 137 I CA -1.420 59.708 61.300 -0.286 0.000 1.283 137 I CB 1.130 38.807 38.000 -0.539 0.000 1.411 137 I HN 0.004 nan 8.210 nan 0.000 0.515 138 V N 2.706 122.445 119.914 -0.291 0.000 2.555 138 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 138 V C -0.630 175.257 176.094 -0.345 0.000 1.044 138 V CA -0.283 61.892 62.300 -0.209 0.000 1.026 138 V CB -0.480 31.286 31.823 -0.094 0.000 0.981 138 V HN 0.581 nan 8.190 nan 0.000 0.480 139 Y N 3.422 123.714 120.300 -0.013 0.000 2.387 139 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 139 Y C 0.990 176.887 175.900 -0.004 0.000 1.133 139 Y CA -1.016 57.081 58.100 -0.006 0.000 1.152 139 Y CB 1.519 39.984 38.460 0.009 0.000 1.215 139 Y HN 0.351 nan 8.280 nan 0.000 0.466 140 L N 1.157 122.471 121.223 0.152 0.000 2.162 140 L HA 0.142 4.482 4.340 -0.000 0.000 0.205 140 L C 0.533 177.455 176.870 0.085 0.000 1.086 140 L CA 1.466 56.356 54.840 0.084 0.000 0.778 140 L CB -0.566 41.524 42.059 0.051 0.000 0.928 140 L HN 0.615 nan 8.230 nan 0.000 0.446 141 R N -0.807 119.756 120.500 0.104 0.000 2.750 141 R HA 0.260 4.601 4.340 -0.000 0.000 0.281 141 R C 0.874 177.195 176.300 0.035 0.000 0.972 141 R CA -0.653 55.482 56.100 0.059 0.000 0.912 141 R CB 1.599 31.921 30.300 0.036 0.000 1.187 141 R HN -0.036 nan 8.270 nan 0.000 0.464 142 Q N 1.128 120.927 119.800 -0.002 0.000 2.226 142 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 142 Q C 1.250 177.191 176.000 -0.097 0.000 0.975 142 Q CA 1.269 57.036 55.803 -0.060 0.000 0.866 142 Q CB 0.225 28.942 28.738 -0.035 0.000 0.915 142 Q HN 0.570 nan 8.270 nan 0.000 0.440 143 E N 1.164 121.334 120.200 -0.051 0.000 2.160 143 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 143 E C 1.802 178.366 176.600 -0.060 0.000 0.991 143 E CA 1.038 57.411 56.400 -0.045 0.000 0.810 143 E CB 0.175 29.865 29.700 -0.016 0.000 0.742 143 E HN 0.510 nan 8.360 nan 0.000 0.466 144 Q N -0.075 119.692 119.800 -0.055 0.000 2.119 144 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 144 Q C 2.145 178.055 176.000 -0.151 0.000 0.972 144 Q CA 1.186 56.980 55.803 -0.014 0.000 0.847 144 Q CB -0.105 28.727 28.738 0.158 0.000 0.903 144 Q HN 0.303 nan 8.270 nan 0.000 0.433 145 E N 1.252 121.139 120.200 -0.521 0.000 2.072 145 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 145 E C 1.683 178.172 176.600 -0.186 0.000 0.985 145 E CA 0.975 56.986 56.400 -0.647 0.000 0.801 145 E CB 0.185 29.351 29.700 -0.891 0.000 0.750 145 E HN 0.340 nan 8.360 nan 0.000 0.452 146 E N 0.380 120.489 120.200 -0.152 0.000 2.058 146 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 146 E C 2.116 178.666 176.600 -0.083 0.000 0.997 146 E CA 1.344 57.694 56.400 -0.083 0.000 0.801 146 E CB -0.063 29.600 29.700 -0.061 0.000 0.746 146 E HN 0.348 nan 8.360 nan 0.000 0.450 147 E N 0.043 120.198 120.200 -0.075 0.000 2.077 147 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 147 E C 2.234 178.772 176.600 -0.104 0.000 0.989 147 E CA 0.878 57.243 56.400 -0.058 0.000 0.800 147 E CB -0.222 29.463 29.700 -0.024 0.000 0.746 147 E HN 0.324 nan 8.360 nan 0.000 0.452 148 G N 1.316 110.025 108.800 -0.152 0.000 2.440 148 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 148 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 148 G C 1.528 175.885 174.900 -0.905 0.000 1.154 148 G CA 0.630 45.486 45.100 -0.406 0.000 0.767 148 G HN 0.094 nan 8.290 nan 0.000 0.552 149 R N 0.308 120.383 120.500 -0.708 0.000 2.091 149 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 149 R C 2.487 178.732 176.300 -0.092 0.000 1.136 149 R CA 1.377 57.262 56.100 -0.358 0.000 0.959 149 R CB -0.131 30.142 30.300 -0.044 0.000 0.856 149 R HN 0.142 nan 8.270 nan 0.000 0.437 150 K N 0.403 120.752 120.400 -0.086 0.000 2.057 150 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 150 K C 2.146 178.742 176.600 -0.007 0.000 1.049 150 K CA 1.272 57.542 56.287 -0.028 0.000 0.931 150 K CB -0.259 32.224 32.500 -0.027 0.000 0.714 150 K HN 0.298 nan 8.250 nan 0.000 0.440 151 R N -0.351 120.151 120.500 0.003 0.000 2.092 151 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 151 R C 2.356 178.768 176.300 0.187 0.000 1.119 151 R CA 1.231 57.395 56.100 0.106 0.000 0.970 151 R CB -0.497 29.896 30.300 0.155 0.000 0.864 151 R HN 0.234 nan 8.270 nan 0.000 0.440 152 Y N 2.319 122.638 120.300 0.032 0.000 2.128 152 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 152 Y C 1.800 177.632 175.900 -0.113 0.000 1.154 152 Y CA 1.740 59.829 58.100 -0.018 0.000 1.149 152 Y CB -0.169 38.323 38.460 0.054 0.000 0.976 152 Y HN 0.042 nan 8.280 nan 0.000 0.505 153 E N -0.062 120.050 120.200 -0.147 0.000 2.150 153 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 153 E C 2.347 178.831 176.600 -0.193 0.000 0.985 153 E CA 0.823 57.087 56.400 -0.227 0.000 0.814 153 E CB -0.299 29.360 29.700 -0.067 0.000 0.752 153 E HN 0.590 nan 8.360 nan 0.000 0.466 154 A N 1.661 124.412 122.820 -0.115 0.000 1.902 154 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 154 A C 2.199 179.708 177.584 -0.124 0.000 1.181 154 A CA 1.852 53.839 52.037 -0.084 0.000 0.623 154 A CB -0.540 18.446 19.000 -0.024 0.000 0.818 154 A HN 0.278 nan 8.150 nan 0.000 0.443 155 Q N -0.310 119.383 119.800 -0.178 0.000 2.119 155 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 155 Q C 1.741 177.556 176.000 -0.309 0.000 0.972 155 Q CA 1.505 57.156 55.803 -0.253 0.000 0.847 155 Q CB -0.281 28.212 28.738 -0.408 0.000 0.903 155 Q HN 0.399 nan 8.270 nan 0.000 0.433 156 K N 0.472 120.637 120.400 -0.391 0.000 2.063 156 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 156 K C 2.020 178.493 176.600 -0.212 0.000 1.048 156 K CA 1.252 57.332 56.287 -0.345 0.000 0.928 156 K CB -0.490 31.748 32.500 -0.437 0.000 0.713 156 K HN 0.284 nan 8.250 nan 0.000 0.442 157 L N 1.940 123.059 121.223 -0.174 0.000 2.027 157 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 157 L C 1.959 178.772 176.870 -0.095 0.000 1.074 157 L CA 1.727 56.498 54.840 -0.114 0.000 0.745 157 L CB -0.357 41.648 42.059 -0.090 0.000 0.898 157 L HN 0.149 nan 8.230 nan 0.000 0.433 158 E N -0.758 119.384 120.200 -0.096 0.000 2.118 158 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 158 E C 2.277 178.831 176.600 -0.078 0.000 0.992 158 E CA 1.342 57.698 56.400 -0.074 0.000 0.804 158 E CB -0.135 29.526 29.700 -0.066 0.000 0.741 158 E HN 0.454 nan 8.360 nan 0.000 0.458 159 R N 0.363 120.800 120.500 -0.106 0.000 2.090 159 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 159 R C 2.489 178.741 176.300 -0.080 0.000 1.110 159 R CA 1.483 57.525 56.100 -0.098 0.000 0.973 159 R CB -0.289 29.933 30.300 -0.131 0.000 0.869 159 R HN 0.341 nan 8.270 nan 0.000 0.440 160 M N 0.458 120.007 119.600 -0.085 0.000 2.619 160 M HA 0.122 4.602 4.480 -0.000 0.000 0.251 160 M C -0.008 176.261 176.300 -0.051 0.000 1.106 160 M CA 0.504 55.764 55.300 -0.066 0.000 1.086 160 M CB -0.044 32.515 32.600 -0.068 0.000 1.465 160 M HN -0.084 nan 8.290 nan 0.000 0.506 161 E N 0.000 120.169 120.200 -0.052 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 161 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 161 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440