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 1yj7_1_B DATA FIRST_RESID 21 DATA SEQUENCE KEQLYTGLTE KEANQMQALL LSNDVNVSKE MDKSGNMTLS VAAADFVRAI DATA SEQUENCE TILNNNGFPK KKFADIEVIF PXXXXXXSPS QENAKINYLK EQDIERLLSK DATA SEQUENCE IPGVIDCSVS LNVXXXXXXP SSAAVLVISS PEVNLAPSVI QIKNLVKNSV DATA SEQUENCE DDLKLENISV VIKSSS 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.598 176.600 -0.003 0.000 0.988 21 K CA 0.000 56.291 56.287 0.006 0.000 0.838 21 K CB 0.000 32.506 32.500 0.010 0.000 1.064 22 E N 1.951 122.164 120.200 0.021 0.000 2.179 22 E HA 0.176 4.526 4.350 0.000 0.000 0.275 22 E C -0.482 176.157 176.600 0.064 0.000 0.945 22 E CA -0.623 55.780 56.400 0.004 0.000 0.792 22 E CB 2.033 31.713 29.700 -0.035 0.000 1.125 22 E HN 0.389 nan 8.360 nan 0.000 0.397 23 Q N 2.551 122.364 119.800 0.022 0.000 2.337 23 Q HA 0.016 4.356 4.340 0.000 0.000 0.270 23 Q C 0.145 176.168 176.000 0.038 0.000 1.002 23 Q CA -0.267 55.548 55.803 0.020 0.000 0.888 23 Q CB 0.637 29.367 28.738 -0.013 0.000 1.222 23 Q HN 0.337 nan 8.270 nan 0.000 0.400 24 L N 4.108 125.310 121.223 -0.035 0.000 2.208 24 L HA 0.231 4.571 4.340 0.000 0.000 0.196 24 L C -0.268 176.234 176.870 -0.613 0.000 1.130 24 L CA 1.238 55.928 54.840 -0.250 0.000 0.791 24 L CB -0.413 41.586 42.059 -0.100 0.000 0.969 24 L HN 0.660 nan 8.230 nan 0.000 0.468 25 Y N -1.562 118.759 120.300 0.035 0.000 2.534 25 Y HA 0.461 5.011 4.550 0.000 0.000 0.345 25 Y C 0.248 176.159 175.900 0.017 0.000 1.031 25 Y CA -1.190 56.925 58.100 0.026 0.000 1.022 25 Y CB 1.703 40.172 38.460 0.016 0.000 1.292 25 Y HN 0.043 nan 8.280 nan 0.000 0.459 26 T N -2.236 112.421 114.554 0.172 0.000 2.938 26 T HA 0.598 4.948 4.350 0.000 0.000 0.285 26 T C 0.843 175.599 174.700 0.094 0.000 1.028 26 T CA -0.347 61.813 62.100 0.100 0.000 1.005 26 T CB 1.386 70.291 68.868 0.062 0.000 1.157 26 T HN 1.451 nan 8.240 nan 0.000 0.550 27 G N 0.306 109.141 108.800 0.058 0.000 2.179 27 G HA2 -0.192 3.768 3.960 0.000 0.000 0.257 27 G HA3 -0.192 3.768 3.960 0.000 0.000 0.257 27 G C -0.070 174.851 174.900 0.036 0.000 1.010 27 G CA 0.391 45.516 45.100 0.043 0.000 0.736 27 G HN 0.867 nan 8.290 nan 0.000 0.513 28 L N 1.078 122.324 121.223 0.038 0.000 2.375 28 L HA 0.519 4.859 4.340 0.000 0.000 0.271 28 L C 1.637 178.517 176.870 0.017 0.000 1.107 28 L CA -0.299 54.555 54.840 0.024 0.000 0.806 28 L CB 0.879 42.951 42.059 0.022 0.000 1.146 28 L HN 0.380 nan 8.230 nan 0.000 0.447 29 T N -2.125 112.438 114.554 0.015 0.000 2.802 29 T HA 0.057 4.407 4.350 0.000 0.000 0.305 29 T C 0.923 175.630 174.700 0.011 0.000 1.053 29 T CA -0.489 61.620 62.100 0.015 0.000 1.058 29 T CB 0.810 69.690 68.868 0.020 0.000 0.988 29 T HN 0.669 nan 8.240 nan 0.000 0.539 30 E N 0.314 120.520 120.200 0.010 0.000 2.085 30 E HA -0.184 4.166 4.350 0.000 0.000 0.194 30 E C 2.159 178.761 176.600 0.003 0.000 0.994 30 E CA 1.347 57.750 56.400 0.005 0.000 0.801 30 E CB -0.088 29.616 29.700 0.007 0.000 0.743 30 E HN 0.756 nan 8.360 nan 0.000 0.453 31 K N 0.985 121.393 120.400 0.013 0.000 2.031 31 K HA -0.165 4.155 4.320 0.000 0.000 0.205 31 K C 2.090 178.702 176.600 0.019 0.000 1.049 31 K CA 1.137 57.436 56.287 0.020 0.000 0.939 31 K CB 0.109 32.630 32.500 0.035 0.000 0.717 31 K HN 0.008 nan 8.250 nan 0.000 0.438 32 E N -0.012 120.205 120.200 0.028 0.000 2.077 32 E HA -0.188 4.162 4.350 0.000 0.000 0.193 32 E C 1.917 178.475 176.600 -0.070 0.000 0.989 32 E CA 1.115 57.534 56.400 0.031 0.000 0.800 32 E CB -0.070 29.662 29.700 0.052 0.000 0.746 32 E HN 0.442 nan 8.360 nan 0.000 0.452 33 A N 1.681 124.472 122.820 -0.048 0.000 1.877 33 A HA -0.205 4.115 4.320 0.000 0.000 0.216 33 A C 1.883 179.415 177.584 -0.087 0.000 1.186 33 A CA 1.469 53.468 52.037 -0.063 0.000 0.620 33 A CB -0.504 18.482 19.000 -0.023 0.000 0.822 33 A HN 0.176 nan 8.150 nan 0.000 0.443 34 N N -0.092 118.572 118.700 -0.060 0.000 2.120 34 N HA -0.164 4.576 4.740 0.000 0.000 0.188 34 N C 1.927 177.381 175.510 -0.093 0.000 1.024 34 N CA 1.653 54.669 53.050 -0.058 0.000 0.852 34 N CB -0.454 38.017 38.487 -0.027 0.000 1.003 34 N HN 0.678 nan 8.380 nan 0.000 0.424 35 Q N -0.013 119.716 119.800 -0.117 0.000 2.079 35 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 35 Q C 2.101 177.874 176.000 -0.380 0.000 0.974 35 Q CA 1.097 56.805 55.803 -0.157 0.000 0.840 35 Q CB -0.081 28.638 28.738 -0.033 0.000 0.898 35 Q HN 0.397 nan 8.270 nan 0.000 0.430 36 M N 0.214 119.468 119.600 -0.576 0.000 2.132 36 M HA -0.218 4.263 4.480 0.000 0.000 0.263 36 M C 2.352 178.483 176.300 -0.281 0.000 1.065 36 M CA 1.458 56.384 55.300 -0.624 0.000 1.122 36 M CB -0.261 32.013 32.600 -0.544 0.000 1.365 36 M HN 0.214 nan 8.290 nan 0.000 0.411 37 Q N 0.505 120.196 119.800 -0.182 0.000 2.061 37 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 37 Q C 2.083 178.032 176.000 -0.084 0.000 0.984 37 Q CA 1.996 57.737 55.803 -0.102 0.000 0.846 37 Q CB -0.103 28.594 28.738 -0.069 0.000 0.902 37 Q HN 0.547 nan 8.270 nan 0.000 0.421 38 A N 0.615 123.384 122.820 -0.085 0.000 1.930 38 A HA -0.164 4.156 4.320 0.000 0.000 0.217 38 A C 1.975 179.530 177.584 -0.049 0.000 1.175 38 A CA 1.238 53.243 52.037 -0.054 0.000 0.627 38 A CB -0.710 18.267 19.000 -0.039 0.000 0.815 38 A HN 0.490 nan 8.150 nan 0.000 0.443 39 L N -0.165 121.014 121.223 -0.075 0.000 2.012 39 L HA -0.139 4.201 4.340 0.000 0.000 0.210 39 L C 2.298 179.145 176.870 -0.038 0.000 1.073 39 L CA 1.816 56.629 54.840 -0.045 0.000 0.748 39 L CB -0.511 41.508 42.059 -0.066 0.000 0.891 39 L HN 0.405 nan 8.230 nan 0.000 0.431 40 L N -1.352 119.835 121.223 -0.060 0.000 2.027 40 L HA -0.229 4.111 4.340 0.000 0.000 0.206 40 L C 2.549 179.402 176.870 -0.028 0.000 1.074 40 L CA 1.322 56.137 54.840 -0.042 0.000 0.745 40 L CB -0.594 41.433 42.059 -0.052 0.000 0.898 40 L HN 0.289 nan 8.230 nan 0.000 0.433 41 L N -0.748 120.457 121.223 -0.029 0.000 2.079 41 L HA -0.234 4.106 4.340 0.000 0.000 0.210 41 L C 2.596 179.458 176.870 -0.012 0.000 1.081 41 L CA 1.240 56.069 54.840 -0.019 0.000 0.752 41 L CB -0.498 41.549 42.059 -0.019 0.000 0.896 41 L HN 0.221 nan 8.230 nan 0.000 0.433 42 S N -0.602 115.091 115.700 -0.012 0.000 2.474 42 S HA -0.054 4.417 4.470 0.000 0.000 0.235 42 S C 1.293 175.892 174.600 -0.001 0.000 0.997 42 S CA 0.656 58.854 58.200 -0.004 0.000 0.949 42 S CB -0.208 62.992 63.200 -0.001 0.000 0.766 42 S HN 0.435 nan 8.310 nan 0.000 0.517 43 N N 1.393 120.091 118.700 -0.003 0.000 2.279 43 N HA 0.055 4.795 4.740 0.000 0.000 0.226 43 N C -0.572 174.937 175.510 -0.002 0.000 1.126 43 N CA 0.173 53.222 53.050 -0.001 0.000 0.846 43 N CB 0.386 38.873 38.487 -0.000 0.000 1.050 43 N HN 0.169 nan 8.380 nan 0.000 0.502 44 D N 0.214 120.612 120.400 -0.003 0.000 2.772 44 D HA -0.156 4.484 4.640 0.000 0.000 0.233 44 D C -1.054 175.245 176.300 -0.002 0.000 1.143 44 D CA 0.433 54.432 54.000 -0.002 0.000 0.700 44 D CB -1.139 39.661 40.800 0.001 0.000 1.076 44 D HN -0.060 nan 8.370 nan 0.000 0.430 45 V N 1.693 121.603 119.914 -0.006 0.000 2.398 45 V HA 0.246 4.366 4.120 0.000 0.000 0.286 45 V C 0.845 176.935 176.094 -0.006 0.000 1.026 45 V CA -0.682 61.613 62.300 -0.007 0.000 0.868 45 V CB 1.666 33.480 31.823 -0.016 0.000 0.982 45 V HN 0.382 nan 8.190 nan 0.000 0.443 46 N N 4.534 123.234 118.700 0.000 0.000 2.415 46 N HA 0.239 4.980 4.740 0.000 0.000 0.250 46 N C -0.992 174.520 175.510 0.003 0.000 1.127 46 N CA -0.111 52.940 53.050 0.002 0.000 0.945 46 N CB 1.297 39.787 38.487 0.006 0.000 1.196 46 N HN 0.484 nan 8.380 nan 0.000 0.499 47 V N 3.109 123.021 119.914 -0.004 0.000 2.628 47 V HA 0.600 4.721 4.120 0.000 0.000 0.306 47 V C -0.396 175.696 176.094 -0.003 0.000 1.045 47 V CA -0.377 61.921 62.300 -0.004 0.000 0.905 47 V CB 1.938 33.751 31.823 -0.017 0.000 0.997 47 V HN 0.788 nan 8.190 nan 0.000 0.436 48 S N 5.221 120.921 115.700 0.001 0.000 2.568 48 S HA 0.738 5.208 4.470 0.000 0.000 0.293 48 S C -0.927 173.675 174.600 0.002 0.000 1.089 48 S CA -0.864 57.337 58.200 0.001 0.000 0.945 48 S CB 1.991 65.193 63.200 0.004 0.000 1.077 48 S HN 0.935 nan 8.310 nan 0.000 0.485 49 K N 0.554 120.954 120.400 0.001 0.000 2.378 49 K HA 0.492 4.812 4.320 0.000 0.000 0.252 49 K C -1.393 175.210 176.600 0.004 0.000 0.931 49 K CA -0.372 55.916 56.287 0.002 0.000 0.794 49 K CB 1.539 34.038 32.500 -0.003 0.000 1.181 49 K HN 0.835 nan 8.250 nan 0.000 0.425 50 E N 3.704 123.908 120.200 0.008 0.000 2.293 50 E HA 0.226 4.576 4.350 0.000 0.000 0.270 50 E C -1.176 175.429 176.600 0.009 0.000 0.879 50 E CA -0.871 55.533 56.400 0.008 0.000 0.756 50 E CB 2.542 32.247 29.700 0.008 0.000 1.208 50 E HN 0.479 nan 8.360 nan 0.000 0.428 51 M N 3.229 122.833 119.600 0.008 0.000 2.264 51 M HA 0.140 4.620 4.480 0.000 0.000 0.352 51 M C -0.680 175.626 176.300 0.009 0.000 1.173 51 M CA -0.473 54.832 55.300 0.009 0.000 1.075 51 M CB 0.723 33.327 32.600 0.007 0.000 1.621 51 M HN 0.551 nan 8.290 nan 0.000 0.457 52 D N 4.277 124.683 120.400 0.011 0.000 2.478 52 D HA 0.220 4.860 4.640 0.000 0.000 0.269 52 D C 0.290 176.595 176.300 0.009 0.000 1.232 52 D CA -0.336 53.670 54.000 0.010 0.000 1.059 52 D CB 0.577 41.385 40.800 0.013 0.000 1.104 52 D HN 0.409 nan 8.370 nan 0.000 0.566 53 K N -0.590 119.815 120.400 0.008 0.000 2.211 53 K HA -0.069 4.252 4.320 0.000 0.000 0.203 53 K C 1.670 178.275 176.600 0.007 0.000 1.050 53 K CA 0.653 56.944 56.287 0.007 0.000 0.945 53 K CB -0.435 32.069 32.500 0.006 0.000 0.732 53 K HN 0.412 nan 8.250 nan 0.000 0.451 54 S N -0.590 115.115 115.700 0.009 0.000 2.593 54 S HA 0.103 4.573 4.470 0.000 0.000 0.217 54 S C 1.179 175.785 174.600 0.010 0.000 0.966 54 S CA 0.864 59.069 58.200 0.009 0.000 0.914 54 S CB -0.063 63.143 63.200 0.010 0.000 0.776 54 S HN 0.531 nan 8.310 nan 0.000 0.523 55 G N 0.859 109.665 108.800 0.009 0.000 2.195 55 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 55 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 55 G C -0.107 174.799 174.900 0.011 0.000 0.984 55 G CA 0.044 45.150 45.100 0.009 0.000 0.633 55 G HN 0.595 nan 8.290 nan 0.000 0.525 56 N N 0.397 119.105 118.700 0.013 0.000 2.483 56 N HA 0.681 5.422 4.740 0.000 0.000 0.269 56 N C 0.297 175.817 175.510 0.017 0.000 1.209 56 N CA -0.205 52.854 53.050 0.016 0.000 0.969 56 N CB 0.429 38.928 38.487 0.019 0.000 1.173 56 N HN 0.086 nan 8.380 nan 0.000 0.475 57 M N 0.830 120.442 119.600 0.020 0.000 2.508 57 M HA 0.344 4.824 4.480 0.000 0.000 0.327 57 M C -0.564 175.756 176.300 0.033 0.000 1.160 57 M CA -0.408 54.904 55.300 0.020 0.000 0.980 57 M CB 1.527 34.135 32.600 0.012 0.000 1.693 57 M HN 0.421 nan 8.290 nan 0.000 0.452 58 T N 3.642 118.214 114.554 0.031 0.000 2.807 58 T HA 0.714 5.064 4.350 0.000 0.000 0.279 58 T C -0.225 174.496 174.700 0.035 0.000 0.993 58 T CA -0.547 61.577 62.100 0.041 0.000 0.970 58 T CB 1.271 70.158 68.868 0.031 0.000 0.950 58 T HN 0.449 nan 8.240 nan 0.000 0.441 59 L N 2.444 123.697 121.223 0.050 0.000 2.325 59 L HA 0.707 5.047 4.340 0.000 0.000 0.278 59 L C 0.146 177.034 176.870 0.030 0.000 1.023 59 L CA -0.612 54.249 54.840 0.035 0.000 0.811 59 L CB 1.770 43.852 42.059 0.040 0.000 1.249 59 L HN 0.597 nan 8.230 nan 0.000 0.431 60 S N 1.211 116.925 115.700 0.023 0.000 2.569 60 S HA 0.802 5.272 4.470 0.000 0.000 0.280 60 S C -0.771 173.849 174.600 0.033 0.000 1.111 60 S CA -0.682 57.536 58.200 0.031 0.000 0.887 60 S CB 2.641 65.856 63.200 0.024 0.000 1.095 60 S HN 0.435 nan 8.310 nan 0.000 0.476 61 V N -1.101 118.849 119.914 0.061 0.000 3.130 61 V HA 1.000 5.120 4.120 0.000 0.000 0.310 61 V C -0.014 176.123 176.094 0.072 0.000 1.158 61 V CA -1.466 60.867 62.300 0.056 0.000 1.029 61 V CB 1.050 32.904 31.823 0.051 0.000 1.057 61 V HN 1.105 nan 8.190 nan 0.000 0.436 62 A N 1.292 124.144 122.820 0.052 0.000 2.531 62 A HA 0.618 4.938 4.320 0.000 0.000 0.236 62 A C 1.665 179.296 177.584 0.077 0.000 1.062 62 A CA 0.418 52.484 52.037 0.047 0.000 0.760 62 A CB 0.209 19.228 19.000 0.032 0.000 0.995 62 A HN 2.218 nan 8.150 nan 0.000 0.501 63 A N 2.542 125.394 122.820 0.052 0.000 1.948 63 A HA 0.045 4.365 4.320 0.000 0.000 0.220 63 A C 2.309 179.943 177.584 0.084 0.000 1.177 63 A CA 2.433 54.501 52.037 0.051 0.000 0.636 63 A CB -0.936 18.056 19.000 -0.013 0.000 0.815 63 A HN 1.825 nan 8.150 nan 0.000 0.449 64 A N -0.868 121.986 122.820 0.056 0.000 2.121 64 A HA -0.081 4.239 4.320 0.000 0.000 0.218 64 A C 1.364 178.987 177.584 0.066 0.000 1.154 64 A CA 1.642 53.710 52.037 0.052 0.000 0.679 64 A CB -0.266 18.752 19.000 0.031 0.000 0.795 64 A HN 0.436 nan 8.150 nan 0.000 0.458 65 D N -2.128 118.319 120.400 0.078 0.000 2.369 65 D HA 0.121 4.762 4.640 0.000 0.000 0.211 65 D C 1.073 177.417 176.300 0.074 0.000 1.077 65 D CA -0.173 53.863 54.000 0.060 0.000 0.842 65 D CB -0.131 40.689 40.800 0.034 0.000 0.947 65 D HN 0.428 nan 8.370 nan 0.000 0.509 66 F N 1.522 121.465 119.950 -0.011 0.000 2.069 66 F HA -0.252 4.275 4.527 0.000 0.000 0.298 66 F C 2.072 177.868 175.800 -0.008 0.000 1.113 66 F CA 1.332 59.322 58.000 -0.016 0.000 1.214 66 F CB -0.189 38.795 39.000 -0.025 0.000 0.978 66 F HN -0.207 nan 8.300 nan 0.000 0.474 67 V N 0.777 120.781 119.914 0.150 0.000 2.287 67 V HA -0.335 3.785 4.120 0.000 0.000 0.248 67 V C 2.545 178.610 176.094 -0.049 0.000 1.053 67 V CA 2.403 64.734 62.300 0.052 0.000 1.027 67 V CB -0.818 31.064 31.823 0.099 0.000 0.646 67 V HN 0.314 nan 8.190 nan 0.000 0.447 68 R N 0.020 120.506 120.500 -0.024 0.000 2.081 68 R HA -0.157 4.183 4.340 0.000 0.000 0.235 68 R C 2.300 178.560 176.300 -0.068 0.000 1.131 68 R CA 1.621 57.702 56.100 -0.031 0.000 0.960 68 R CB -0.499 29.796 30.300 -0.009 0.000 0.856 68 R HN 0.504 nan 8.270 nan 0.000 0.436 69 A N 1.039 123.790 122.820 -0.116 0.000 1.902 69 A HA -0.148 4.172 4.320 0.000 0.000 0.217 69 A C 2.042 179.525 177.584 -0.169 0.000 1.181 69 A CA 1.293 53.244 52.037 -0.143 0.000 0.623 69 A CB -0.434 18.458 19.000 -0.180 0.000 0.818 69 A HN 0.277 nan 8.150 nan 0.000 0.443 70 I N 0.048 120.444 120.570 -0.291 0.000 2.315 70 I HA -0.158 4.012 4.170 0.000 0.000 0.248 70 I C 2.506 178.579 176.117 -0.073 0.000 1.117 70 I CA 1.880 63.048 61.300 -0.220 0.000 1.404 70 I CB -1.922 35.872 38.000 -0.343 0.000 1.071 70 I HN 0.248 nan 8.210 nan 0.000 0.419 71 T N 1.579 116.095 114.554 -0.062 0.000 2.684 71 T HA -0.136 4.214 4.350 0.000 0.000 0.267 71 T C 2.080 176.783 174.700 0.006 0.000 1.036 71 T CA 1.429 63.520 62.100 -0.015 0.000 1.148 71 T CB -0.260 68.601 68.868 -0.011 0.000 0.863 71 T HN 0.210 nan 8.240 nan 0.000 0.436 72 I N 0.597 121.167 120.570 0.000 0.000 2.226 72 I HA -0.136 4.035 4.170 0.000 0.000 0.245 72 I C 2.273 178.432 176.117 0.070 0.000 1.100 72 I CA 1.147 62.463 61.300 0.026 0.000 1.374 72 I CB -0.383 37.623 38.000 0.010 0.000 1.057 72 I HN 0.194 nan 8.210 nan 0.000 0.413 73 L N 0.253 121.518 121.223 0.071 0.000 2.017 73 L HA -0.221 4.119 4.340 0.000 0.000 0.208 73 L C 2.333 179.300 176.870 0.162 0.000 1.073 73 L CA 1.301 56.237 54.840 0.160 0.000 0.745 73 L CB -0.820 41.324 42.059 0.141 0.000 0.894 73 L HN 0.298 nan 8.230 nan 0.000 0.432 74 N N 0.294 119.047 118.700 0.089 0.000 2.104 74 N HA -0.179 4.561 4.740 0.000 0.000 0.190 74 N C 1.608 177.142 175.510 0.039 0.000 1.024 74 N CA 1.222 54.307 53.050 0.058 0.000 0.853 74 N CB -0.553 37.958 38.487 0.039 0.000 1.008 74 N HN 0.267 nan 8.380 nan 0.000 0.424 75 N N 0.927 119.653 118.700 0.043 0.000 2.289 75 N HA -0.047 4.693 4.740 0.000 0.000 0.184 75 N C 0.489 176.013 175.510 0.024 0.000 1.016 75 N CA 0.651 53.719 53.050 0.029 0.000 0.872 75 N CB -0.220 38.286 38.487 0.031 0.000 0.973 75 N HN 0.358 nan 8.380 nan 0.000 0.433 76 N N -0.295 118.438 118.700 0.055 0.000 2.235 76 N HA 0.104 4.844 4.740 0.000 0.000 0.209 76 N C 0.469 175.865 175.510 -0.191 0.000 1.122 76 N CA 0.377 53.442 53.050 0.024 0.000 0.845 76 N CB 0.955 39.570 38.487 0.214 0.000 1.004 76 N HN 0.199 nan 8.380 nan 0.000 0.499 77 G N 0.998 109.709 108.800 -0.150 0.000 2.147 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 77 G C -0.237 174.451 174.900 -0.352 0.000 1.005 77 G CA -0.129 44.824 45.100 -0.245 0.000 0.713 77 G HN 0.288 nan 8.290 nan 0.000 0.515 78 F N 1.303 121.226 119.950 -0.045 0.000 2.450 78 F HA 0.578 5.105 4.527 0.000 0.000 0.332 78 F C -1.412 174.294 175.800 -0.156 0.000 1.093 78 F CA -2.361 55.581 58.000 -0.096 0.000 1.003 78 F CB 2.123 41.078 39.000 -0.075 0.000 1.151 78 F HN -0.109 nan 8.300 nan 0.000 0.474 79 P HA 0.105 nan 4.420 nan 0.000 0.276 79 P C -1.093 176.152 177.300 -0.092 0.000 1.244 79 P CA -0.675 62.366 63.100 -0.099 0.000 0.801 79 P CB 0.745 32.180 31.700 -0.441 0.000 1.006 80 K N 1.910 122.278 120.400 -0.053 0.000 2.401 80 K HA 0.147 4.467 4.320 0.000 0.000 0.278 80 K C 0.523 177.056 176.600 -0.111 0.000 1.018 80 K CA 0.052 56.287 56.287 -0.087 0.000 0.981 80 K CB 0.352 32.825 32.500 -0.045 0.000 0.933 80 K HN 0.410 nan 8.250 nan 0.000 0.477 81 K N 2.156 122.458 120.400 -0.164 0.000 2.258 81 K HA 0.104 4.424 4.320 0.000 0.000 0.264 81 K C -0.089 176.269 176.600 -0.402 0.000 1.007 81 K CA -0.389 55.684 56.287 -0.356 0.000 0.941 81 K CB 0.421 32.535 32.500 -0.644 0.000 0.966 81 K HN 0.116 nan 8.250 nan 0.000 0.480 82 K N 1.864 122.030 120.400 -0.390 0.000 2.201 82 K HA 0.314 4.635 4.320 0.000 0.000 0.278 82 K C -0.852 175.467 176.600 -0.468 0.000 1.027 82 K CA 0.024 56.149 56.287 -0.269 0.000 0.909 82 K CB 0.384 32.799 32.500 -0.141 0.000 1.062 82 K HN 0.278 nan 8.250 nan 0.000 0.465 83 F N 0.610 120.545 119.950 -0.025 0.000 2.541 83 F HA 0.550 5.077 4.527 0.000 0.000 0.331 83 F C 0.565 176.342 175.800 -0.038 0.000 1.057 83 F CA -1.529 56.454 58.000 -0.029 0.000 0.975 83 F CB 1.077 40.063 39.000 -0.022 0.000 1.246 83 F HN 0.445 nan 8.300 nan 0.000 0.484 84 A N 1.322 124.236 122.820 0.157 0.000 2.567 84 A HA 0.100 4.420 4.320 0.000 0.000 0.240 84 A C -0.362 177.224 177.584 0.004 0.000 1.053 84 A CA 0.078 52.136 52.037 0.034 0.000 0.755 84 A CB -0.364 18.637 19.000 0.001 0.000 0.978 84 A HN 0.630 nan 8.150 nan 0.000 0.507 85 D N 2.345 122.719 120.400 -0.042 0.000 2.274 85 D HA 0.179 4.819 4.640 0.000 0.000 0.239 85 D C 1.059 177.276 176.300 -0.138 0.000 1.104 85 D CA -0.455 53.497 54.000 -0.079 0.000 0.840 85 D CB 0.821 41.591 40.800 -0.051 0.000 1.100 85 D HN 0.449 nan 8.370 nan 0.000 0.477 86 I N 3.270 123.711 120.570 -0.215 0.000 2.335 86 I HA -0.225 3.945 4.170 0.000 0.000 0.251 86 I C 1.386 177.447 176.117 -0.092 0.000 1.129 86 I CA 1.213 62.403 61.300 -0.183 0.000 1.402 86 I CB 0.384 38.185 38.000 -0.332 0.000 1.069 86 I HN 0.385 nan 8.210 nan 0.000 0.424 87 E N 0.043 120.178 120.200 -0.109 0.000 2.285 87 E HA -0.097 4.254 4.350 0.000 0.000 0.194 87 E C 2.256 178.838 176.600 -0.029 0.000 0.997 87 E CA 0.847 57.227 56.400 -0.034 0.000 0.845 87 E CB -0.046 29.639 29.700 -0.025 0.000 0.782 87 E HN 0.431 nan 8.360 nan 0.000 0.491 88 V N 1.465 121.341 119.914 -0.063 0.000 2.346 88 V HA -0.169 3.951 4.120 0.000 0.000 0.244 88 V C 2.262 178.283 176.094 -0.121 0.000 1.037 88 V CA 0.907 63.165 62.300 -0.070 0.000 1.029 88 V CB -0.246 31.536 31.823 -0.069 0.000 0.663 88 V HN 0.182 nan 8.190 nan 0.000 0.454 89 I N -0.652 119.786 120.570 -0.219 0.000 2.286 89 I HA -0.110 4.060 4.170 0.000 0.000 0.248 89 I C 0.915 176.702 176.117 -0.550 0.000 1.115 89 I CA 1.739 62.772 61.300 -0.444 0.000 1.392 89 I CB -0.789 36.821 38.000 -0.650 0.000 1.065 89 I HN 0.244 nan 8.210 nan 0.000 0.418 90 F N 2.611 122.537 119.950 -0.039 0.000 2.449 90 F HA 0.343 4.870 4.527 0.000 0.000 0.344 90 F C -2.056 173.727 175.800 -0.028 0.000 1.180 90 F CA -2.004 55.977 58.000 -0.031 0.000 1.209 90 F CB 0.769 39.749 39.000 -0.034 0.000 1.440 90 F HN -0.082 nan 8.300 nan 0.000 0.526 99 P HA -0.041 nan 4.420 nan 0.000 0.216 99 P C 1.445 178.688 177.300 -0.095 0.000 1.150 99 P CA 1.317 64.376 63.100 -0.069 0.000 0.837 99 P CB -0.120 31.553 31.700 -0.046 0.000 0.786 100 S N 0.000 115.633 115.700 -0.112 0.000 2.368 100 S HA -0.195 4.275 4.470 0.000 0.000 0.225 100 S C 2.188 176.631 174.600 -0.260 0.000 1.030 100 S CA 1.378 59.495 58.200 -0.138 0.000 0.999 100 S CB -0.741 62.394 63.200 -0.109 0.000 0.844 100 S HN 0.343 nan 8.310 nan 0.000 0.459 101 Q N 0.769 120.333 119.800 -0.393 0.000 2.119 101 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 101 Q C 2.032 177.810 176.000 -0.370 0.000 0.972 101 Q CA 1.427 56.816 55.803 -0.689 0.000 0.847 101 Q CB -0.126 28.190 28.738 -0.704 0.000 0.903 101 Q HN 0.421 nan 8.270 nan 0.000 0.433 102 E N 0.706 120.780 120.200 -0.210 0.000 2.077 102 E HA -0.212 4.138 4.350 0.000 0.000 0.193 102 E C 1.584 178.135 176.600 -0.082 0.000 0.989 102 E CA 1.721 58.053 56.400 -0.113 0.000 0.800 102 E CB -0.220 29.434 29.700 -0.076 0.000 0.746 102 E HN 0.472 nan 8.360 nan 0.000 0.452 103 N N -0.562 118.085 118.700 -0.088 0.000 2.244 103 N HA -0.090 4.650 4.740 0.000 0.000 0.183 103 N C 1.523 177.014 175.510 -0.031 0.000 1.016 103 N CA 1.383 54.403 53.050 -0.050 0.000 0.866 103 N CB -0.243 38.215 38.487 -0.048 0.000 0.980 103 N HN 0.227 nan 8.380 nan 0.000 0.430 104 A N 0.620 123.401 122.820 -0.065 0.000 1.902 104 A HA -0.129 4.191 4.320 0.000 0.000 0.217 104 A C 2.080 179.701 177.584 0.061 0.000 1.181 104 A CA 1.331 53.366 52.037 -0.004 0.000 0.623 104 A CB -0.402 18.576 19.000 -0.036 0.000 0.818 104 A HN 0.337 nan 8.150 nan 0.000 0.443 105 K N -0.545 119.873 120.400 0.029 0.000 2.103 105 K HA 0.012 4.332 4.320 0.000 0.000 0.204 105 K C 1.784 178.458 176.600 0.122 0.000 1.052 105 K CA 1.011 57.361 56.287 0.103 0.000 0.945 105 K CB -0.235 32.299 32.500 0.057 0.000 0.722 105 K HN 0.369 nan 8.250 nan 0.000 0.443 106 I N 1.850 122.454 120.570 0.056 0.000 2.226 106 I HA -0.265 3.905 4.170 0.000 0.000 0.245 106 I C 2.096 178.240 176.117 0.045 0.000 1.100 106 I CA 1.435 62.759 61.300 0.039 0.000 1.374 106 I CB -1.028 36.979 38.000 0.011 0.000 1.057 106 I HN 0.241 nan 8.210 nan 0.000 0.413 107 N N 0.483 119.219 118.700 0.059 0.000 2.142 107 N HA -0.264 4.476 4.740 0.000 0.000 0.186 107 N C 2.027 177.590 175.510 0.089 0.000 1.023 107 N CA 1.212 54.297 53.050 0.059 0.000 0.852 107 N CB -0.340 38.183 38.487 0.060 0.000 0.998 107 N HN 0.294 nan 8.380 nan 0.000 0.424 108 Y N 0.551 120.857 120.300 0.010 0.000 2.145 108 Y HA -0.105 4.446 4.550 0.000 0.000 0.286 108 Y C 2.034 177.940 175.900 0.009 0.000 1.145 108 Y CA 1.272 59.381 58.100 0.015 0.000 1.148 108 Y CB -0.757 37.722 38.460 0.031 0.000 0.981 108 Y HN 0.179 nan 8.280 nan 0.000 0.507 109 L N 1.098 122.284 121.223 -0.063 0.000 2.042 109 L HA -0.181 4.159 4.340 0.000 0.000 0.210 109 L C 2.331 179.113 176.870 -0.147 0.000 1.076 109 L CA 2.427 57.180 54.840 -0.145 0.000 0.749 109 L CB -0.990 41.057 42.059 -0.020 0.000 0.893 109 L HN 0.210 nan 8.230 nan 0.000 0.432 110 K N 0.089 120.441 120.400 -0.081 0.000 2.057 110 K HA -0.159 4.161 4.320 0.000 0.000 0.206 110 K C 1.955 178.502 176.600 -0.089 0.000 1.050 110 K CA 1.820 58.068 56.287 -0.066 0.000 0.935 110 K CB -0.259 32.222 32.500 -0.032 0.000 0.715 110 K HN 0.539 nan 8.250 nan 0.000 0.439 111 E N -0.069 120.071 120.200 -0.101 0.000 2.085 111 E HA -0.221 4.130 4.350 0.000 0.000 0.194 111 E C 2.117 178.626 176.600 -0.153 0.000 0.994 111 E CA 1.275 57.613 56.400 -0.103 0.000 0.801 111 E CB -0.031 29.626 29.700 -0.071 0.000 0.743 111 E HN 0.326 nan 8.360 nan 0.000 0.453 112 Q N 0.614 120.252 119.800 -0.269 0.000 2.119 112 Q HA -0.154 4.187 4.340 0.000 0.000 0.201 112 Q C 1.723 177.633 176.000 -0.149 0.000 0.972 112 Q CA 1.068 56.717 55.803 -0.258 0.000 0.847 112 Q CB -0.180 28.308 28.738 -0.418 0.000 0.903 112 Q HN 0.305 nan 8.270 nan 0.000 0.433 113 D N 0.548 120.871 120.400 -0.129 0.000 2.117 113 D HA -0.095 4.546 4.640 0.000 0.000 0.197 113 D C 2.021 178.283 176.300 -0.062 0.000 0.987 113 D CA 0.808 54.760 54.000 -0.080 0.000 0.829 113 D CB -0.153 40.608 40.800 -0.065 0.000 0.961 113 D HN 0.249 nan 8.370 nan 0.000 0.460 114 I N 0.899 121.431 120.570 -0.063 0.000 2.286 114 I HA -0.188 3.983 4.170 0.000 0.000 0.245 114 I C 2.218 178.307 176.117 -0.045 0.000 1.104 114 I CA 0.911 62.183 61.300 -0.047 0.000 1.397 114 I CB -0.194 37.781 38.000 -0.042 0.000 1.072 114 I HN -0.040 nan 8.210 nan 0.000 0.417 115 E N 0.606 120.773 120.200 -0.056 0.000 2.085 115 E HA -0.280 4.071 4.350 0.000 0.000 0.194 115 E C 2.277 178.853 176.600 -0.040 0.000 0.994 115 E CA 1.074 57.446 56.400 -0.047 0.000 0.801 115 E CB -0.183 29.484 29.700 -0.055 0.000 0.743 115 E HN 0.356 nan 8.360 nan 0.000 0.453 116 R N 1.006 121.479 120.500 -0.046 0.000 2.081 116 R HA -0.138 4.202 4.340 0.000 0.000 0.235 116 R C 2.458 178.742 176.300 -0.027 0.000 1.131 116 R CA 0.995 57.074 56.100 -0.035 0.000 0.960 116 R CB -0.271 30.006 30.300 -0.040 0.000 0.856 116 R HN 0.220 nan 8.270 nan 0.000 0.436 117 L N 0.817 122.023 121.223 -0.029 0.000 2.005 117 L HA -0.142 4.198 4.340 0.000 0.000 0.207 117 L C 2.205 179.063 176.870 -0.019 0.000 1.072 117 L CA 1.354 56.180 54.840 -0.022 0.000 0.744 117 L CB -0.208 41.837 42.059 -0.023 0.000 0.895 117 L HN 0.260 nan 8.230 nan 0.000 0.433 118 L N -0.745 120.465 121.223 -0.021 0.000 2.191 118 L HA -0.168 4.172 4.340 0.000 0.000 0.212 118 L C 2.442 179.303 176.870 -0.015 0.000 1.103 118 L CA 0.971 55.800 54.840 -0.018 0.000 0.769 118 L CB -0.449 41.598 42.059 -0.020 0.000 0.908 118 L HN 0.236 nan 8.230 nan 0.000 0.438 119 S N -0.454 115.236 115.700 -0.016 0.000 2.507 119 S HA -0.090 4.380 4.470 0.000 0.000 0.235 119 S C 1.697 176.291 174.600 -0.009 0.000 0.988 119 S CA 0.826 59.019 58.200 -0.012 0.000 0.944 119 S CB -0.072 63.120 63.200 -0.013 0.000 0.762 119 S HN 0.398 nan 8.310 nan 0.000 0.526 120 K N 0.678 121.071 120.400 -0.010 0.000 2.418 120 K HA 0.181 4.501 4.320 0.000 0.000 0.195 120 K C 0.107 176.703 176.600 -0.007 0.000 1.035 120 K CA 0.234 56.516 56.287 -0.008 0.000 1.003 120 K CB 0.030 32.525 32.500 -0.009 0.000 0.793 120 K HN 0.365 nan 8.250 nan 0.000 0.494 121 I N 3.566 124.131 120.570 -0.008 0.000 2.587 121 I HA 0.013 4.183 4.170 0.000 0.000 0.284 121 I C -2.220 173.895 176.117 -0.005 0.000 1.134 121 I CA -2.061 59.235 61.300 -0.007 0.000 1.410 121 I CB 0.253 38.248 38.000 -0.008 0.000 1.392 121 I HN -0.218 nan 8.210 nan 0.000 0.545 122 P HA 0.051 nan 4.420 nan 0.000 0.264 122 P C 0.792 178.091 177.300 -0.002 0.000 1.193 122 P CA 0.625 63.724 63.100 -0.002 0.000 0.763 122 P CB 0.680 32.379 31.700 -0.002 0.000 0.810 123 G N 1.385 110.184 108.800 -0.001 0.000 2.232 123 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 123 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 123 G C 0.043 174.942 174.900 -0.001 0.000 0.996 123 G CA -0.230 44.870 45.100 -0.000 0.000 0.626 123 G HN 0.524 nan 8.290 nan 0.000 0.509 124 V N 2.786 122.698 119.914 -0.003 0.000 2.470 124 V HA 0.464 4.584 4.120 0.000 0.000 0.276 124 V C 1.653 177.746 176.094 -0.002 0.000 1.040 124 V CA 0.651 62.949 62.300 -0.004 0.000 1.008 124 V CB 1.079 32.897 31.823 -0.007 0.000 0.990 124 V HN 0.623 nan 8.190 nan 0.000 0.477 125 I N -0.324 120.245 120.570 -0.001 0.000 4.139 125 I HA 0.569 4.739 4.170 0.000 0.000 0.335 125 I C 0.187 176.305 176.117 0.002 0.000 1.327 125 I CA 0.275 61.577 61.300 0.003 0.000 1.112 125 I CB 0.851 38.856 38.000 0.008 0.000 1.058 125 I HN 0.519 nan 8.210 nan 0.000 0.396 126 D N 0.054 120.451 120.400 -0.005 0.000 2.648 126 D HA 0.480 5.120 4.640 0.000 0.000 0.244 126 D C -1.992 174.299 176.300 -0.015 0.000 1.244 126 D CA -0.162 53.833 54.000 -0.009 0.000 0.772 126 D CB 2.870 43.663 40.800 -0.011 0.000 1.379 126 D HN 0.134 nan 8.370 nan 0.000 0.428 127 C N 1.379 120.668 119.300 -0.019 0.000 2.891 127 C HA 0.811 5.271 4.460 0.000 0.000 0.342 127 C C -1.389 173.584 174.990 -0.029 0.000 1.126 127 C CA -0.140 58.864 59.018 -0.024 0.000 1.322 127 C CB 0.879 28.605 27.740 -0.023 0.000 1.763 127 C HN 0.484 nan 8.230 nan 0.000 0.491 128 S N 2.734 118.414 115.700 -0.034 0.000 2.538 128 S HA 0.797 5.268 4.470 0.000 0.000 0.288 128 S C -1.127 173.451 174.600 -0.036 0.000 1.108 128 S CA -0.488 57.688 58.200 -0.039 0.000 0.971 128 S CB 1.849 65.016 63.200 -0.055 0.000 1.041 128 S HN 0.708 nan 8.310 nan 0.000 0.483 129 V N 2.380 122.274 119.914 -0.034 0.000 2.531 129 V HA 0.650 4.770 4.120 0.000 0.000 0.301 129 V C -0.303 175.779 176.094 -0.020 0.000 1.034 129 V CA -0.575 61.707 62.300 -0.029 0.000 0.865 129 V CB 1.903 33.706 31.823 -0.033 0.000 0.995 129 V HN 0.782 nan 8.190 nan 0.000 0.424 130 S N 5.710 121.400 115.700 -0.017 0.000 2.596 130 S HA 0.735 5.205 4.470 0.000 0.000 0.318 130 S C -0.886 173.712 174.600 -0.003 0.000 1.097 130 S CA -0.486 57.711 58.200 -0.006 0.000 1.080 130 S CB 0.434 63.625 63.200 -0.015 0.000 0.991 130 S HN 0.572 nan 8.310 nan 0.000 0.471 131 L N 5.009 126.236 121.223 0.006 0.000 2.325 131 L HA 0.562 4.902 4.340 0.000 0.000 0.278 131 L C 0.438 177.314 176.870 0.010 0.000 1.023 131 L CA -0.633 54.210 54.840 0.005 0.000 0.811 131 L CB 1.564 43.625 42.059 0.004 0.000 1.249 131 L HN 0.667 nan 8.230 nan 0.000 0.431 132 N N 2.761 121.464 118.700 0.005 0.000 2.626 132 N HA 0.430 5.170 4.740 0.000 0.000 0.242 132 N C -1.336 174.176 175.510 0.003 0.000 1.005 132 N CA -0.286 52.768 53.050 0.006 0.000 0.905 132 N CB 1.330 39.819 38.487 0.003 0.000 1.128 132 N HN 0.282 nan 8.380 nan 0.000 0.512 141 S N 0.960 116.658 115.700 -0.003 0.000 2.600 141 S HA 0.727 5.198 4.470 0.000 0.000 0.265 141 S C 0.462 175.060 174.600 -0.003 0.000 1.325 141 S CA 0.039 58.237 58.200 -0.003 0.000 1.002 141 S CB 0.596 63.794 63.200 -0.004 0.000 0.921 141 S HN 0.846 nan 8.310 nan 0.000 0.554 142 S N -0.588 115.110 115.700 -0.003 0.000 2.651 142 S HA 0.883 5.353 4.470 0.000 0.000 0.279 142 S C -1.144 173.453 174.600 -0.005 0.000 1.148 142 S CA -0.844 57.353 58.200 -0.005 0.000 0.837 142 S CB 1.735 64.932 63.200 -0.004 0.000 1.138 142 S HN 1.102 nan 8.310 nan 0.000 0.478 143 A N 0.156 122.971 122.820 -0.007 0.000 2.520 143 A HA 0.925 5.245 4.320 0.000 0.000 0.298 143 A C -0.642 176.935 177.584 -0.012 0.000 1.051 143 A CA -0.478 51.553 52.037 -0.009 0.000 0.690 143 A CB 1.336 20.330 19.000 -0.011 0.000 1.281 143 A HN 1.921 nan 8.150 nan 0.000 0.402 144 A N 1.185 123.996 122.820 -0.014 0.000 2.318 144 A HA 0.732 5.053 4.320 0.000 0.000 0.317 144 A C -1.003 176.568 177.584 -0.021 0.000 1.159 144 A CA -0.499 51.527 52.037 -0.018 0.000 0.799 144 A CB 1.119 20.107 19.000 -0.020 0.000 1.194 144 A HN 1.448 nan 8.150 nan 0.000 0.479 145 V N 3.337 123.238 119.914 -0.021 0.000 2.525 145 V HA 0.462 4.582 4.120 0.000 0.000 0.299 145 V C -1.002 175.077 176.094 -0.024 0.000 1.034 145 V CA -0.424 61.862 62.300 -0.023 0.000 0.863 145 V CB 1.377 33.188 31.823 -0.020 0.000 0.999 145 V HN 0.837 nan 8.190 nan 0.000 0.423 146 L N 6.523 127.729 121.223 -0.028 0.000 2.313 146 L HA 0.814 5.155 4.340 0.000 0.000 0.283 146 L C -0.708 176.147 176.870 -0.026 0.000 1.013 146 L CA -0.083 54.740 54.840 -0.028 0.000 0.816 146 L CB 1.839 43.877 42.059 -0.035 0.000 1.236 146 L HN 0.450 nan 8.230 nan 0.000 0.419 147 V N 6.267 126.169 119.914 -0.021 0.000 2.487 147 V HA 0.497 4.617 4.120 0.000 0.000 0.298 147 V C -0.302 175.782 176.094 -0.016 0.000 1.028 147 V CA -0.626 61.663 62.300 -0.018 0.000 0.860 147 V CB 1.737 33.551 31.823 -0.015 0.000 0.991 147 V HN 0.501 nan 8.190 nan 0.000 0.427 148 I N 4.367 124.928 120.570 -0.015 0.000 2.321 148 I HA 0.435 4.605 4.170 0.000 0.000 0.291 148 I C 0.600 176.713 176.117 -0.007 0.000 0.998 148 I CA 0.137 61.429 61.300 -0.012 0.000 1.227 148 I CB 1.576 39.568 38.000 -0.014 0.000 1.368 148 I HN 0.763 nan 8.210 nan 0.000 0.466 149 S N 4.049 119.746 115.700 -0.005 0.000 2.651 149 S HA 0.474 4.944 4.470 0.000 0.000 0.291 149 S C 0.136 174.737 174.600 0.001 0.000 1.141 149 S CA -0.638 57.561 58.200 -0.002 0.000 1.027 149 S CB 1.799 64.997 63.200 -0.003 0.000 1.043 149 S HN 0.622 nan 8.310 nan 0.000 0.530 150 S N 1.639 117.340 115.700 0.003 0.000 2.558 150 S HA 0.185 4.656 4.470 0.000 0.000 0.287 150 S C -1.521 173.082 174.600 0.005 0.000 1.321 150 S CA -0.880 57.323 58.200 0.006 0.000 1.048 150 S CB -0.031 63.172 63.200 0.005 0.000 0.844 150 S HN 0.653 nan 8.310 nan 0.000 0.512 151 P HA -0.028 nan 4.420 nan 0.000 0.222 151 P C 0.254 177.556 177.300 0.005 0.000 1.147 151 P CA 1.132 64.236 63.100 0.007 0.000 0.790 151 P CB -0.021 31.685 31.700 0.009 0.000 0.780 152 E N -1.194 119.008 120.200 0.005 0.000 2.474 152 E HA 0.151 4.502 4.350 0.000 0.000 0.195 152 E C -0.182 176.419 176.600 0.002 0.000 1.039 152 E CA -0.043 56.360 56.400 0.004 0.000 0.881 152 E CB 0.483 30.186 29.700 0.004 0.000 0.970 152 E HN 0.044 nan 8.360 nan 0.000 0.486 153 V N 1.621 121.537 119.914 0.002 0.000 2.588 153 V HA 0.158 4.278 4.120 0.000 0.000 0.304 153 V C -0.478 175.616 176.094 -0.000 0.000 1.042 153 V CA -1.015 61.286 62.300 0.001 0.000 0.877 153 V CB 1.853 33.677 31.823 0.000 0.000 0.996 153 V HN 0.142 nan 8.190 nan 0.000 0.425 154 N N 4.000 122.700 118.700 -0.001 0.000 2.462 154 N HA 0.368 5.108 4.740 0.000 0.000 0.242 154 N C 0.256 175.765 175.510 -0.002 0.000 1.010 154 N CA -0.488 52.562 53.050 -0.002 0.000 0.939 154 N CB 0.945 39.432 38.487 -0.001 0.000 1.127 154 N HN 0.688 nan 8.380 nan 0.000 0.509 155 L N 3.221 124.442 121.223 -0.003 0.000 2.607 155 L HA 0.178 4.518 4.340 0.000 0.000 0.228 155 L C 2.196 179.064 176.870 -0.005 0.000 1.123 155 L CA -0.029 54.809 54.840 -0.004 0.000 0.890 155 L CB -0.050 42.006 42.059 -0.005 0.000 1.103 155 L HN 0.613 nan 8.230 nan 0.000 0.468 156 A N 1.418 124.235 122.820 -0.004 0.000 1.908 156 A HA -0.113 4.207 4.320 0.000 0.000 0.218 156 A C -0.215 177.367 177.584 -0.004 0.000 1.181 156 A CA 1.487 53.521 52.037 -0.005 0.000 0.627 156 A CB -1.509 17.489 19.000 -0.004 0.000 0.818 156 A HN 0.288 nan 8.150 nan 0.000 0.445 157 P HA 0.022 nan 4.420 nan 0.000 0.230 157 P C 0.928 178.225 177.300 -0.004 0.000 1.158 157 P CA 1.096 64.194 63.100 -0.004 0.000 0.769 157 P CB 0.139 31.837 31.700 -0.003 0.000 0.807 158 S N -1.458 114.239 115.700 -0.005 0.000 2.556 158 S HA 0.042 4.512 4.470 0.000 0.000 0.216 158 S C 1.697 176.293 174.600 -0.007 0.000 0.970 158 S CA -0.068 58.128 58.200 -0.006 0.000 0.912 158 S CB -0.558 62.638 63.200 -0.006 0.000 0.790 158 S HN -0.040 nan 8.310 nan 0.000 0.504 159 V N 1.994 121.904 119.914 -0.007 0.000 2.343 159 V HA -0.184 3.936 4.120 0.000 0.000 0.247 159 V C 1.981 178.070 176.094 -0.007 0.000 1.051 159 V CA 1.688 63.983 62.300 -0.007 0.000 1.036 159 V CB -0.506 31.312 31.823 -0.007 0.000 0.654 159 V HN 0.515 nan 8.190 nan 0.000 0.451 160 I N -0.562 120.004 120.570 -0.007 0.000 2.315 160 I HA -0.281 3.889 4.170 0.000 0.000 0.248 160 I C 2.645 178.758 176.117 -0.007 0.000 1.117 160 I CA 1.469 62.765 61.300 -0.006 0.000 1.404 160 I CB -0.360 37.637 38.000 -0.006 0.000 1.071 160 I HN 0.358 nan 8.210 nan 0.000 0.419 161 Q N 0.539 120.335 119.800 -0.007 0.000 2.084 161 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 161 Q C 2.379 178.374 176.000 -0.009 0.000 0.978 161 Q CA 1.536 57.335 55.803 -0.007 0.000 0.844 161 Q CB -0.093 28.641 28.738 -0.007 0.000 0.898 161 Q HN 0.525 nan 8.270 nan 0.000 0.426 162 I N 0.725 121.289 120.570 -0.009 0.000 2.179 162 I HA -0.295 3.875 4.170 0.000 0.000 0.242 162 I C 2.286 178.396 176.117 -0.011 0.000 1.088 162 I CA 1.179 62.472 61.300 -0.011 0.000 1.357 162 I CB -0.219 37.774 38.000 -0.011 0.000 1.051 162 I HN 0.130 nan 8.210 nan 0.000 0.409 163 K N 0.555 120.949 120.400 -0.010 0.000 2.044 163 K HA -0.196 4.124 4.320 0.000 0.000 0.210 163 K C 1.901 178.495 176.600 -0.010 0.000 1.049 163 K CA 1.520 57.801 56.287 -0.010 0.000 0.927 163 K CB -0.275 32.219 32.500 -0.009 0.000 0.713 163 K HN 0.341 nan 8.250 nan 0.000 0.443 164 N N 0.965 119.660 118.700 -0.009 0.000 2.244 164 N HA -0.094 4.646 4.740 0.000 0.000 0.183 164 N C 1.925 177.430 175.510 -0.009 0.000 1.016 164 N CA 0.856 53.901 53.050 -0.008 0.000 0.866 164 N CB -0.135 38.348 38.487 -0.007 0.000 0.980 164 N HN 0.141 nan 8.380 nan 0.000 0.430 165 L N 0.343 121.560 121.223 -0.010 0.000 2.017 165 L HA -0.112 4.228 4.340 0.000 0.000 0.208 165 L C 2.286 179.148 176.870 -0.013 0.000 1.073 165 L CA 0.773 55.606 54.840 -0.012 0.000 0.745 165 L CB -0.476 41.576 42.059 -0.013 0.000 0.894 165 L HN -0.059 nan 8.230 nan 0.000 0.432 166 V N -0.006 119.899 119.914 -0.014 0.000 2.295 166 V HA -0.318 3.802 4.120 0.000 0.000 0.246 166 V C 2.586 178.673 176.094 -0.013 0.000 1.049 166 V CA 1.865 64.156 62.300 -0.015 0.000 1.024 166 V CB -0.604 31.210 31.823 -0.015 0.000 0.648 166 V HN 0.451 nan 8.190 nan 0.000 0.447 167 K N 0.361 120.755 120.400 -0.011 0.000 2.059 167 K HA -0.255 4.065 4.320 0.000 0.000 0.212 167 K C 1.705 178.299 176.600 -0.010 0.000 1.050 167 K CA 2.117 58.398 56.287 -0.010 0.000 0.927 167 K CB -0.235 32.260 32.500 -0.008 0.000 0.714 167 K HN 0.433 nan 8.250 nan 0.000 0.447 168 N N 0.206 118.900 118.700 -0.010 0.000 2.398 168 N HA 0.008 4.748 4.740 0.000 0.000 0.188 168 N C 0.929 176.433 175.510 -0.011 0.000 1.122 168 N CA 0.351 53.396 53.050 -0.010 0.000 0.866 168 N CB 0.538 39.020 38.487 -0.009 0.000 0.970 168 N HN 0.118 nan 8.380 nan 0.000 0.462 169 S N -0.303 115.389 115.700 -0.013 0.000 2.501 169 S HA 0.120 4.590 4.470 0.000 0.000 0.220 169 S C 0.726 175.318 174.600 -0.014 0.000 0.997 169 S CA 0.041 58.232 58.200 -0.015 0.000 0.919 169 S CB 0.818 64.007 63.200 -0.019 0.000 0.778 169 S HN -0.053 nan 8.310 nan 0.000 0.523 170 V N 2.110 122.016 119.914 -0.012 0.000 2.709 170 V HA 0.299 4.419 4.120 0.000 0.000 0.308 170 V C -0.764 175.325 176.094 -0.009 0.000 1.062 170 V CA -1.370 60.923 62.300 -0.011 0.000 0.901 170 V CB 1.954 33.770 31.823 -0.011 0.000 1.003 170 V HN 0.123 nan 8.190 nan 0.000 0.425 171 D N 3.580 123.975 120.400 -0.008 0.000 2.493 171 D HA 0.108 4.748 4.640 0.000 0.000 0.240 171 D C 0.487 176.783 176.300 -0.006 0.000 1.142 171 D CA 0.918 54.914 54.000 -0.007 0.000 0.872 171 D CB 0.365 41.161 40.800 -0.006 0.000 1.173 171 D HN 0.738 nan 8.370 nan 0.000 0.467 172 D N 1.944 122.340 120.400 -0.006 0.000 2.705 172 D HA -0.204 4.436 4.640 0.000 0.000 0.240 172 D C -1.642 174.655 176.300 -0.005 0.000 1.137 172 D CA 0.311 54.307 54.000 -0.005 0.000 0.677 172 D CB -1.035 39.762 40.800 -0.004 0.000 1.049 172 D HN 0.279 nan 8.370 nan 0.000 0.427 173 L N 1.011 122.231 121.223 -0.006 0.000 2.333 173 L HA 0.523 4.863 4.340 0.000 0.000 0.280 173 L C -0.217 176.649 176.870 -0.006 0.000 1.004 173 L CA -0.437 54.399 54.840 -0.006 0.000 0.820 173 L CB 1.415 43.469 42.059 -0.007 0.000 1.247 173 L HN 0.039 nan 8.230 nan 0.000 0.416 174 K N 4.060 124.457 120.400 -0.005 0.000 2.118 174 K HA 0.305 4.625 4.320 0.000 0.000 0.254 174 K C 0.546 177.143 176.600 -0.006 0.000 0.961 174 K CA -0.986 55.297 56.287 -0.005 0.000 0.876 174 K CB 1.642 34.140 32.500 -0.005 0.000 1.077 174 K HN 0.382 nan 8.250 nan 0.000 0.440 175 L N 2.501 123.720 121.223 -0.006 0.000 2.051 175 L HA -0.240 4.100 4.340 0.000 0.000 0.214 175 L C 2.219 179.086 176.870 -0.006 0.000 1.076 175 L CA 1.875 56.711 54.840 -0.006 0.000 0.758 175 L CB -0.905 41.151 42.059 -0.006 0.000 0.890 175 L HN 0.800 nan 8.230 nan 0.000 0.433 176 E N -1.493 118.704 120.200 -0.005 0.000 2.418 176 E HA -0.181 4.170 4.350 0.000 0.000 0.197 176 E C 0.781 177.378 176.600 -0.005 0.000 1.026 176 E CA 1.218 57.615 56.400 -0.005 0.000 0.862 176 E CB -0.488 29.209 29.700 -0.004 0.000 0.799 176 E HN 0.629 nan 8.360 nan 0.000 0.518 177 N N 0.646 119.343 118.700 -0.006 0.000 2.273 177 N HA 0.274 5.014 4.740 0.000 0.000 0.231 177 N C -0.818 174.688 175.510 -0.007 0.000 1.134 177 N CA -0.207 52.839 53.050 -0.006 0.000 0.856 177 N CB 0.655 39.139 38.487 -0.005 0.000 1.068 177 N HN 0.098 nan 8.380 nan 0.000 0.510 178 I N 0.537 121.103 120.570 -0.008 0.000 2.418 178 I HA 0.245 4.415 4.170 0.000 0.000 0.287 178 I C -0.405 175.706 176.117 -0.009 0.000 1.008 178 I CA -0.567 60.727 61.300 -0.009 0.000 1.104 178 I CB 1.821 39.816 38.000 -0.009 0.000 1.264 178 I HN -0.086 nan 8.210 nan 0.000 0.438 179 S N 5.213 120.907 115.700 -0.011 0.000 2.457 179 S HA 0.532 5.003 4.470 0.000 0.000 0.289 179 S C -0.266 174.326 174.600 -0.013 0.000 1.163 179 S CA -0.564 57.630 58.200 -0.012 0.000 1.078 179 S CB 1.539 64.731 63.200 -0.012 0.000 0.987 179 S HN 0.309 nan 8.310 nan 0.000 0.482 180 V N 4.633 124.540 119.914 -0.012 0.000 2.407 180 V HA 0.447 4.568 4.120 0.000 0.000 0.291 180 V C -0.489 175.597 176.094 -0.013 0.000 1.018 180 V CA -0.611 61.681 62.300 -0.013 0.000 0.842 180 V CB 1.617 33.432 31.823 -0.012 0.000 0.996 180 V HN 0.644 nan 8.190 nan 0.000 0.426 181 V N 6.661 126.566 119.914 -0.015 0.000 2.448 181 V HA 0.547 4.667 4.120 0.000 0.000 0.295 181 V C -0.247 175.838 176.094 -0.015 0.000 1.025 181 V CA -0.415 61.877 62.300 -0.015 0.000 0.859 181 V CB 1.923 33.736 31.823 -0.016 0.000 0.988 181 V HN 0.687 nan 8.190 nan 0.000 0.431 182 I N 5.465 126.028 120.570 -0.012 0.000 2.378 182 I HA 0.562 4.732 4.170 0.000 0.000 0.291 182 I C -0.306 175.804 176.117 -0.011 0.000 0.992 182 I CA -0.674 60.619 61.300 -0.012 0.000 1.154 182 I CB 1.684 39.678 38.000 -0.009 0.000 1.315 182 I HN 0.367 nan 8.210 nan 0.000 0.448 183 K N 3.960 124.353 120.400 -0.011 0.000 2.378 183 K HA 0.389 4.709 4.320 0.000 0.000 0.252 183 K C -0.734 175.861 176.600 -0.008 0.000 0.931 183 K CA -0.623 55.658 56.287 -0.010 0.000 0.794 183 K CB 2.435 34.926 32.500 -0.014 0.000 1.181 183 K HN 0.573 nan 8.250 nan 0.000 0.425 184 S N 0.761 116.458 115.700 -0.005 0.000 2.565 184 S HA 0.034 4.505 4.470 0.000 0.000 0.274 184 S C 1.372 175.972 174.600 -0.001 0.000 1.309 184 S CA -0.017 58.182 58.200 -0.002 0.000 1.043 184 S CB 0.603 63.803 63.200 0.000 0.000 0.939 184 S HN 0.608 nan 8.310 nan 0.000 0.504 185 S N 3.629 119.331 115.700 0.002 0.000 2.440 185 S HA -0.068 4.402 4.470 0.000 0.000 0.238 185 S C 1.127 175.734 174.600 0.011 0.000 1.010 185 S CA 0.750 58.953 58.200 0.006 0.000 0.972 185 S CB -0.986 62.222 63.200 0.014 0.000 0.774 185 S HN 0.971 nan 8.310 nan 0.000 0.501 186 S N 0.000 115.706 115.700 0.010 0.000 2.498 186 S HA 0.000 4.470 4.470 0.000 0.000 0.327 186 S CA 0.000 58.207 58.200 0.012 0.000 1.107 186 S CB 0.000 63.206 63.200 0.009 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517