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 1t35_1_H DATA FIRST_RESID 2 DATA SEQUENCE KTICVFAGSN PGGNEAYKRK AAELGVYXAE QGIGLVYGGS RVGLXGTIAD DATA SEQUENCE AIXENGGTAI GVXPSGLFSG EVVHQNLTEL IEVNGXHERK AKXSELADGF DATA SEQUENCE ISXPGGFGTY EELFEVLCWA QIGIHQKPIG LYNVNGYFEP XXKXVKYSIQ DATA SEQUENCE EGFSNESHLK LIHSSSRPDE LIEQXQNY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.566 176.600 -0.057 0.000 0.988 2 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 2 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 3 T N 2.716 117.231 114.554 -0.064 0.000 2.807 3 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 3 T C -0.155 174.482 174.700 -0.105 0.000 0.993 3 T CA -0.375 61.682 62.100 -0.073 0.000 0.970 3 T CB 1.662 70.490 68.868 -0.067 0.000 0.950 3 T HN 0.020 nan 8.240 nan 0.000 0.441 4 I N 1.747 122.257 120.570 -0.101 0.000 2.499 4 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 4 I C -0.041 176.007 176.117 -0.115 0.000 1.048 4 I CA -0.898 60.321 61.300 -0.135 0.000 1.062 4 I CB 1.776 39.717 38.000 -0.099 0.000 1.238 4 I HN 0.661 nan 8.210 nan 0.000 0.426 5 C N 8.022 127.220 119.300 -0.170 0.000 2.373 5 C HA 0.644 5.104 4.460 -0.000 0.000 0.354 5 C C 0.140 175.166 174.990 0.060 0.000 1.249 5 C CA -0.071 58.946 59.018 -0.002 0.000 1.784 5 C CB -0.593 27.168 27.740 0.036 0.000 2.408 5 C HN 0.547 nan 8.230 nan 0.000 0.542 6 V N 6.900 126.850 119.914 0.061 0.000 2.815 6 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 6 V C -0.396 175.760 176.094 0.104 0.000 1.064 6 V CA -0.402 61.852 62.300 -0.077 0.000 0.952 6 V CB 1.693 33.432 31.823 -0.140 0.000 1.020 6 V HN 0.830 nan 8.190 nan 0.000 0.439 7 F N 0.804 120.796 119.950 0.070 0.000 2.654 7 F HA 0.958 5.485 4.527 -0.000 0.000 0.314 7 F C -0.498 175.338 175.800 0.061 0.000 1.116 7 F CA -0.765 57.282 58.000 0.079 0.000 1.017 7 F CB 0.888 39.954 39.000 0.109 0.000 1.285 7 F HN 0.759 nan 8.300 nan 0.000 0.448 8 A N 1.161 124.133 122.820 0.253 0.000 2.524 8 A HA 0.937 5.257 4.320 -0.000 0.000 0.289 8 A C -0.214 177.415 177.584 0.076 0.000 1.248 8 A CA -0.664 51.448 52.037 0.125 0.000 0.712 8 A CB 0.722 19.733 19.000 0.018 0.000 1.312 8 A HN 1.684 nan 8.150 nan 0.000 0.441 9 G N -0.329 108.447 108.800 -0.039 0.000 2.544 9 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 9 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 9 G C 0.987 175.866 174.900 -0.035 0.000 1.247 9 G CA 0.557 45.614 45.100 -0.071 0.000 0.840 9 G HN 1.533 nan 8.290 nan 0.000 0.578 10 S N 0.825 116.511 115.700 -0.023 0.000 2.515 10 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 10 S C 0.828 175.417 174.600 -0.018 0.000 0.987 10 S CA 0.073 58.271 58.200 -0.003 0.000 0.936 10 S CB -0.109 63.095 63.200 0.006 0.000 0.766 10 S HN 0.488 nan 8.310 nan 0.000 0.528 11 N N 1.943 120.614 118.700 -0.048 0.000 2.443 11 N HA 0.366 5.106 4.740 -0.000 0.000 0.293 11 N C -1.974 173.506 175.510 -0.050 0.000 1.159 11 N CA -1.739 51.283 53.050 -0.045 0.000 0.904 11 N CB 1.697 40.149 38.487 -0.060 0.000 1.214 11 N HN 0.081 nan 8.380 nan 0.000 0.513 12 P HA 0.063 nan 4.420 nan 0.000 0.218 12 P C 0.255 177.568 177.300 0.021 0.000 1.152 12 P CA 0.856 63.955 63.100 -0.001 0.000 0.826 12 P CB 0.647 32.354 31.700 0.011 0.000 0.790 13 G N -1.125 107.684 108.800 0.016 0.000 2.617 13 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 13 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 13 G C 0.649 175.609 174.900 0.101 0.000 1.214 13 G CA -0.502 44.642 45.100 0.073 0.000 0.796 13 G HN 0.270 nan 8.290 nan 0.000 0.654 14 G N 0.093 108.953 108.800 0.099 0.000 2.679 14 G HA2 0.152 4.112 3.960 -0.000 0.000 0.212 14 G HA3 0.152 4.112 3.960 -0.000 0.000 0.212 14 G C 0.661 175.572 174.900 0.020 0.000 1.137 14 G CA 1.014 46.146 45.100 0.053 0.000 0.787 14 G HN 0.805 nan 8.290 nan 0.000 0.534 15 N N 0.278 118.982 118.700 0.008 0.000 2.362 15 N HA 0.082 4.822 4.740 -0.000 0.000 0.298 15 N C 0.948 176.351 175.510 -0.178 0.000 1.048 15 N CA -0.549 52.404 53.050 -0.162 0.000 0.858 15 N CB 1.751 39.997 38.487 -0.401 0.000 1.218 15 N HN 0.013 nan 8.380 nan 0.000 0.488 16 E N 3.758 123.873 120.200 -0.142 0.000 2.204 16 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 16 E C 1.029 177.549 176.600 -0.133 0.000 0.990 16 E CA 0.987 57.327 56.400 -0.099 0.000 0.821 16 E CB -0.036 29.620 29.700 -0.073 0.000 0.750 16 E HN 0.643 nan 8.360 nan 0.000 0.477 17 A N 0.625 123.293 122.820 -0.253 0.000 1.883 17 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 17 A C 1.997 179.483 177.584 -0.164 0.000 1.186 17 A CA 1.654 53.540 52.037 -0.251 0.000 0.624 17 A CB -1.053 17.730 19.000 -0.362 0.000 0.822 17 A HN 0.331 nan 8.150 nan 0.000 0.444 18 Y N 0.046 120.312 120.300 -0.057 0.000 2.014 18 Y HA -0.288 4.262 4.550 -0.000 0.000 0.272 18 Y C 2.424 178.314 175.900 -0.017 0.000 1.164 18 Y CA 1.754 59.819 58.100 -0.059 0.000 1.114 18 Y CB -0.990 37.399 38.460 -0.119 0.000 0.961 18 Y HN 0.367 nan 8.280 nan 0.000 0.489 19 K N 0.293 120.773 120.400 0.133 0.000 2.032 19 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 19 K C 2.444 179.077 176.600 0.055 0.000 1.048 19 K CA 1.652 57.983 56.287 0.073 0.000 0.927 19 K CB -0.183 32.342 32.500 0.042 0.000 0.712 19 K HN 0.184 nan 8.250 nan 0.000 0.441 20 R N 0.557 121.077 120.500 0.033 0.000 2.080 20 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 20 R C 2.041 178.377 176.300 0.059 0.000 1.137 20 R CA 1.634 57.750 56.100 0.025 0.000 0.943 20 R CB -0.021 30.277 30.300 -0.004 0.000 0.846 20 R HN 0.051 nan 8.270 nan 0.000 0.431 21 K N 0.124 120.577 120.400 0.088 0.000 2.147 21 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 21 K C 1.935 178.696 176.600 0.269 0.000 1.049 21 K CA 1.283 57.679 56.287 0.181 0.000 0.936 21 K CB -0.307 32.294 32.500 0.169 0.000 0.722 21 K HN 0.283 nan 8.250 nan 0.000 0.446 22 A N 1.223 124.154 122.820 0.185 0.000 1.972 22 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 22 A C 2.352 179.952 177.584 0.026 0.000 1.169 22 A CA 1.950 54.039 52.037 0.087 0.000 0.635 22 A CB -0.413 18.618 19.000 0.050 0.000 0.810 22 A HN 0.304 nan 8.150 nan 0.000 0.446 23 A N -0.430 122.415 122.820 0.042 0.000 1.929 23 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 23 A C 2.007 179.613 177.584 0.037 0.000 1.176 23 A CA 1.542 53.592 52.037 0.022 0.000 0.628 23 A CB -0.452 18.561 19.000 0.022 0.000 0.816 23 A HN 0.670 nan 8.150 nan 0.000 0.444 24 E N -0.316 119.926 120.200 0.069 0.000 2.038 24 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 24 E C 1.916 178.573 176.600 0.095 0.000 1.000 24 E CA 1.557 58.010 56.400 0.087 0.000 0.803 24 E CB -0.251 29.515 29.700 0.111 0.000 0.750 24 E HN 0.405 nan 8.360 nan 0.000 0.448 25 L N 0.796 122.058 121.223 0.064 0.000 2.042 25 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 25 L C 2.230 179.100 176.870 -0.001 0.000 1.076 25 L CA 2.448 57.272 54.840 -0.028 0.000 0.749 25 L CB -0.942 40.890 42.059 -0.379 0.000 0.893 25 L HN 0.257 nan 8.230 nan 0.000 0.432 26 G N -1.282 107.499 108.800 -0.032 0.000 2.421 26 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 26 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 26 G C 1.531 176.428 174.900 -0.005 0.000 1.171 26 G CA 1.033 46.108 45.100 -0.042 0.000 0.775 26 G HN 0.323 nan 8.290 nan 0.000 0.543 27 V N 0.173 120.105 119.914 0.029 0.000 2.233 27 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 27 V C 1.831 177.963 176.094 0.063 0.000 1.050 27 V CA 1.198 63.522 62.300 0.039 0.000 1.010 27 V CB -0.767 31.090 31.823 0.056 0.000 0.637 27 V HN 0.419 nan 8.190 nan 0.000 0.444 31 E N 0.432 120.555 120.200 -0.129 0.000 2.086 31 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 31 E C 1.186 177.671 176.600 -0.192 0.000 0.975 31 E CA 0.903 57.223 56.400 -0.133 0.000 0.813 31 E CB -0.067 29.567 29.700 -0.110 0.000 0.768 31 E HN 0.487 nan 8.360 nan 0.000 0.457 32 Q N -0.164 119.442 119.800 -0.323 0.000 2.515 32 Q HA -0.027 4.313 4.340 -0.000 0.000 0.212 32 Q C 1.271 177.156 176.000 -0.192 0.000 0.970 32 Q CA 0.945 56.550 55.803 -0.330 0.000 0.941 32 Q CB 0.568 28.979 28.738 -0.545 0.000 0.998 32 Q HN 0.511 nan 8.270 nan 0.000 0.518 33 G N 1.198 109.909 108.800 -0.148 0.000 2.212 33 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.266 33 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.266 33 G C 0.365 175.211 174.900 -0.091 0.000 0.978 33 G CA 0.223 45.263 45.100 -0.099 0.000 0.632 33 G HN 0.409 nan 8.290 nan 0.000 0.537 34 I N 2.361 122.864 120.570 -0.112 0.000 2.662 34 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 34 I C 1.535 177.608 176.117 -0.074 0.000 1.161 34 I CA 0.451 61.697 61.300 -0.090 0.000 1.415 34 I CB 0.347 38.289 38.000 -0.097 0.000 1.385 34 I HN 0.182 nan 8.210 nan 0.000 0.552 35 G N 6.226 114.991 108.800 -0.058 0.000 2.572 35 G HA2 0.460 4.420 3.960 -0.000 0.000 0.261 35 G HA3 0.460 4.420 3.960 -0.000 0.000 0.261 35 G C -0.861 174.013 174.900 -0.042 0.000 1.197 35 G CA -0.483 44.592 45.100 -0.043 0.000 0.870 35 G HN 0.447 nan 8.290 nan 0.000 0.548 36 L N 0.520 121.730 121.223 -0.022 0.000 2.330 36 L HA 0.800 5.140 4.340 -0.000 0.000 0.271 36 L C -0.625 176.286 176.870 0.069 0.000 1.013 36 L CA -0.679 54.152 54.840 -0.015 0.000 0.816 36 L CB 2.397 44.414 42.059 -0.071 0.000 1.287 36 L HN 0.309 nan 8.230 nan 0.000 0.435 37 V N 5.033 125.014 119.914 0.111 0.000 2.655 37 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 37 V C -1.275 175.010 176.094 0.319 0.000 1.082 37 V CA -0.405 62.006 62.300 0.185 0.000 0.899 37 V CB 1.303 33.167 31.823 0.068 0.000 1.014 37 V HN 0.858 nan 8.190 nan 0.000 0.429 38 Y N 1.553 121.876 120.300 0.038 0.000 2.853 38 Y HA 0.767 5.317 4.550 -0.000 0.000 0.326 38 Y C 1.014 176.941 175.900 0.045 0.000 1.384 38 Y CA -0.908 57.232 58.100 0.067 0.000 1.077 38 Y CB 0.971 39.475 38.460 0.073 0.000 1.395 38 Y HN 0.448 nan 8.280 nan 0.000 0.451 39 G N -0.181 108.578 108.800 -0.068 0.000 2.679 39 G HA2 0.342 4.302 3.960 -0.000 0.000 0.212 39 G HA3 0.342 4.302 3.960 -0.000 0.000 0.212 39 G C 0.800 175.449 174.900 -0.417 0.000 1.137 39 G CA 0.210 45.202 45.100 -0.180 0.000 0.787 39 G HN 1.900 nan 8.290 nan 0.000 0.534 40 G N -0.398 107.746 108.800 -1.094 0.000 2.694 40 G HA2 0.236 4.196 3.960 -0.000 0.000 0.247 40 G HA3 0.236 4.196 3.960 -0.000 0.000 0.247 40 G C -0.019 174.696 174.900 -0.309 0.000 0.989 40 G CA 0.376 44.834 45.100 -1.070 0.000 1.252 40 G HN 1.718 nan 8.290 nan 0.000 0.483 41 S N 0.101 115.818 115.700 0.028 0.000 2.511 41 S HA 0.452 4.922 4.470 -0.000 0.000 0.283 41 S C -0.033 174.697 174.600 0.216 0.000 1.078 41 S CA -0.462 57.810 58.200 0.120 0.000 0.994 41 S CB 0.755 63.995 63.200 0.067 0.000 1.171 41 S HN 1.416 nan 8.310 nan 0.000 0.444 42 R N 1.058 121.657 120.500 0.166 0.000 4.886 42 R HA 0.410 4.750 4.340 -0.000 0.000 0.181 42 R C -0.649 175.702 176.300 0.085 0.000 1.989 42 R CA -0.360 55.816 56.100 0.127 0.000 1.623 42 R CB -0.707 29.651 30.300 0.097 0.000 1.383 42 R HN 0.355 nan 8.270 nan 0.000 0.847 43 V N 1.245 121.214 119.914 0.091 0.000 2.376 43 V HA 0.633 4.753 4.120 -0.000 0.000 0.287 43 V C 0.848 176.971 176.094 0.049 0.000 1.015 43 V CA 0.018 62.354 62.300 0.060 0.000 0.834 43 V CB 0.925 32.783 31.823 0.058 0.000 1.001 43 V HN 0.883 nan 8.190 nan 0.000 0.428 44 G N 4.294 113.112 108.800 0.029 0.000 2.632 44 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.224 44 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.224 44 G C -0.291 174.615 174.900 0.011 0.000 1.341 44 G CA -0.324 44.784 45.100 0.013 0.000 0.880 44 G HN 0.703 nan 8.290 nan 0.000 0.566 48 T N 1.744 116.288 114.554 -0.017 0.000 2.580 48 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 48 T C 2.235 176.909 174.700 -0.044 0.000 1.063 48 T CA 1.685 63.773 62.100 -0.019 0.000 1.170 48 T CB -0.278 68.586 68.868 -0.006 0.000 0.863 48 T HN 0.280 nan 8.240 nan 0.000 0.418 49 I N 0.751 121.277 120.570 -0.073 0.000 2.335 49 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 49 I C 2.510 178.543 176.117 -0.140 0.000 1.129 49 I CA 1.385 62.622 61.300 -0.106 0.000 1.402 49 I CB -0.379 37.533 38.000 -0.146 0.000 1.069 49 I HN 0.259 nan 8.210 nan 0.000 0.424 50 A N 0.422 123.132 122.820 -0.183 0.000 1.845 50 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 50 A C 2.044 179.584 177.584 -0.072 0.000 1.195 50 A CA 2.046 53.964 52.037 -0.197 0.000 0.616 50 A CB -0.901 17.973 19.000 -0.210 0.000 0.832 50 A HN 0.477 nan 8.150 nan 0.000 0.443 51 D N 0.060 120.439 120.400 -0.035 0.000 2.149 51 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 51 D C 2.247 178.537 176.300 -0.016 0.000 0.990 51 D CA 1.480 55.474 54.000 -0.009 0.000 0.839 51 D CB -0.332 40.467 40.800 -0.002 0.000 0.948 51 D HN 0.426 nan 8.370 nan 0.000 0.460 52 A N 1.388 124.191 122.820 -0.028 0.000 1.851 52 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 52 A C 1.632 179.202 177.584 -0.025 0.000 1.195 52 A CA 0.720 52.744 52.037 -0.022 0.000 0.622 52 A CB -0.784 18.201 19.000 -0.024 0.000 0.831 52 A HN 0.160 nan 8.150 nan 0.000 0.444 56 N N 0.119 118.814 118.700 -0.009 0.000 2.547 56 N HA 0.209 4.949 4.740 -0.000 0.000 0.285 56 N C 0.202 175.702 175.510 -0.016 0.000 1.600 56 N CA 0.464 53.507 53.050 -0.012 0.000 0.872 56 N CB 1.713 40.191 38.487 -0.013 0.000 1.412 56 N HN 0.195 nan 8.380 nan 0.000 0.489 57 G N -0.089 108.704 108.800 -0.012 0.000 2.305 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.287 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.287 57 G C 0.547 175.436 174.900 -0.019 0.000 1.036 57 G CA 0.318 45.410 45.100 -0.013 0.000 0.887 57 G HN 0.569 nan 8.290 nan 0.000 0.505 58 G N -1.693 107.095 108.800 -0.019 0.000 2.532 58 G HA2 0.780 4.740 3.960 -0.000 0.000 0.291 58 G HA3 0.780 4.740 3.960 -0.000 0.000 0.291 58 G C -0.031 174.861 174.900 -0.014 0.000 1.349 58 G CA 0.426 45.511 45.100 -0.026 0.000 1.038 58 G HN 1.116 nan 8.290 nan 0.000 0.518 59 T N -1.987 112.557 114.554 -0.016 0.000 2.912 59 T HA 0.659 5.009 4.350 -0.000 0.000 0.299 59 T C -0.945 173.763 174.700 0.014 0.000 1.052 59 T CA 0.080 62.180 62.100 0.000 0.000 0.996 59 T CB 1.373 70.237 68.868 -0.006 0.000 1.070 59 T HN 1.499 nan 8.240 nan 0.000 0.465 60 A N 4.121 126.971 122.820 0.050 0.000 2.459 60 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 60 A C -1.508 176.155 177.584 0.132 0.000 1.039 60 A CA -0.653 51.450 52.037 0.110 0.000 0.698 60 A CB 0.964 20.062 19.000 0.165 0.000 1.261 60 A HN 0.718 nan 8.150 nan 0.000 0.405 61 I N 1.680 122.328 120.570 0.129 0.000 2.354 61 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 61 I C 0.883 177.019 176.117 0.032 0.000 0.989 61 I CA -0.193 61.145 61.300 0.063 0.000 1.188 61 I CB 1.994 40.012 38.000 0.030 0.000 1.342 61 I HN 0.700 nan 8.210 nan 0.000 0.457 62 G N 5.992 114.750 108.800 -0.071 0.000 2.428 62 G HA2 0.566 4.526 3.960 -0.000 0.000 0.320 62 G HA3 0.566 4.526 3.960 -0.000 0.000 0.320 62 G C -0.146 174.658 174.900 -0.160 0.000 1.098 62 G CA -0.321 44.634 45.100 -0.241 0.000 0.984 62 G HN 0.364 nan 8.290 nan 0.000 0.444 66 S N -0.606 115.060 115.700 -0.055 0.000 2.586 66 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 66 S C 0.916 175.464 174.600 -0.088 0.000 1.281 66 S CA 0.995 59.154 58.200 -0.068 0.000 1.035 66 S CB 0.471 63.636 63.200 -0.058 0.000 0.962 66 S HN 1.257 nan 8.310 nan 0.000 0.512 67 G N 2.413 111.138 108.800 -0.125 0.000 2.134 67 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.209 67 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.209 67 G C -0.274 174.471 174.900 -0.259 0.000 0.993 67 G CA -0.243 44.745 45.100 -0.187 0.000 0.669 67 G HN 0.605 nan 8.290 nan 0.000 0.519 68 L N 0.516 121.622 121.223 -0.194 0.000 2.307 68 L HA 0.650 4.990 4.340 -0.000 0.000 0.282 68 L C 0.758 177.521 176.870 -0.178 0.000 1.051 68 L CA -1.146 53.610 54.840 -0.140 0.000 0.804 68 L CB 0.716 42.750 42.059 -0.041 0.000 1.197 68 L HN 0.064 nan 8.230 nan 0.000 0.431 69 F N 0.334 120.268 119.950 -0.025 0.000 2.459 69 F HA -0.022 4.505 4.527 -0.000 0.000 0.346 69 F C 1.797 177.572 175.800 -0.042 0.000 1.128 69 F CA 0.195 58.178 58.000 -0.029 0.000 1.268 69 F CB 0.833 39.818 39.000 -0.025 0.000 1.161 69 F HN 0.628 nan 8.300 nan 0.000 0.583 70 S N 0.720 116.502 115.700 0.136 0.000 2.419 70 S HA -0.150 4.319 4.470 -0.000 0.000 0.235 70 S C 2.087 176.686 174.600 -0.001 0.000 1.019 70 S CA 0.972 59.194 58.200 0.038 0.000 0.982 70 S CB -1.120 62.091 63.200 0.019 0.000 0.789 70 S HN 0.867 nan 8.310 nan 0.000 0.490 71 G N 1.184 110.001 108.800 0.028 0.000 2.471 71 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.219 71 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.219 71 G C 1.244 176.109 174.900 -0.058 0.000 1.125 71 G CA 0.436 45.495 45.100 -0.069 0.000 0.775 71 G HN 0.685 nan 8.290 nan 0.000 0.548 72 E N -0.506 119.717 120.200 0.039 0.000 2.479 72 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 72 E C 1.692 178.306 176.600 0.024 0.000 1.049 72 E CA -0.136 56.296 56.400 0.054 0.000 0.870 72 E CB 0.671 30.436 29.700 0.108 0.000 0.944 72 E HN 0.377 nan 8.360 nan 0.000 0.492 73 V N -0.620 119.287 119.914 -0.010 0.000 3.359 73 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 73 V C 1.901 177.975 176.094 -0.032 0.000 1.247 73 V CA 0.252 62.540 62.300 -0.019 0.000 1.145 73 V CB 0.704 32.512 31.823 -0.024 0.000 0.906 73 V HN 0.056 nan 8.190 nan 0.000 0.464 74 V N 0.174 120.032 119.914 -0.093 0.000 2.490 74 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 74 V C 1.988 178.056 176.094 -0.043 0.000 1.061 74 V CA 1.662 63.896 62.300 -0.111 0.000 1.064 74 V CB -0.849 30.853 31.823 -0.202 0.000 0.670 74 V HN 0.619 nan 8.190 nan 0.000 0.461 75 H N 0.213 119.298 119.070 0.026 0.000 2.607 75 H HA 0.162 4.718 4.556 -0.000 0.000 0.288 75 H C 1.649 177.000 175.328 0.039 0.000 1.058 75 H CA 0.182 56.248 56.048 0.029 0.000 1.178 75 H CB 0.191 29.968 29.762 0.026 0.000 1.340 75 H HN 0.487 nan 8.280 nan 0.000 0.591 76 Q N 0.037 119.919 119.800 0.136 0.000 2.378 76 Q HA 0.048 4.388 4.340 -0.000 0.000 0.216 76 Q C 0.096 176.168 176.000 0.120 0.000 0.892 76 Q CA -0.167 55.708 55.803 0.120 0.000 0.931 76 Q CB 0.446 29.224 28.738 0.067 0.000 1.086 76 Q HN 0.277 nan 8.270 nan 0.000 0.528 77 N N 1.259 120.016 118.700 0.095 0.000 2.556 77 N HA -0.179 4.561 4.740 -0.000 0.000 0.288 77 N C -1.123 174.437 175.510 0.082 0.000 1.226 77 N CA 0.687 53.784 53.050 0.079 0.000 0.719 77 N CB -1.142 37.390 38.487 0.076 0.000 0.923 77 N HN 0.245 nan 8.380 nan 0.000 0.544 78 L N 0.330 121.589 121.223 0.060 0.000 2.365 78 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 78 L C 1.728 178.620 176.870 0.037 0.000 1.000 78 L CA -0.867 54.008 54.840 0.060 0.000 0.819 78 L CB 1.699 43.778 42.059 0.033 0.000 1.284 78 L HN 0.097 nan 8.230 nan 0.000 0.418 79 T N 0.467 115.044 114.554 0.038 0.000 2.881 79 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 79 T C 0.248 174.955 174.700 0.012 0.000 1.068 79 T CA 1.262 63.375 62.100 0.022 0.000 1.131 79 T CB -0.247 68.632 68.868 0.019 0.000 0.871 79 T HN 0.789 nan 8.240 nan 0.000 0.479 80 E N -0.578 119.629 120.200 0.011 0.000 2.388 80 E HA 0.516 4.866 4.350 -0.000 0.000 0.282 80 E C -1.806 174.787 176.600 -0.012 0.000 1.026 80 E CA -0.996 55.403 56.400 -0.002 0.000 0.820 80 E CB 0.945 30.643 29.700 -0.004 0.000 1.226 80 E HN 0.038 nan 8.360 nan 0.000 0.432 81 L N 2.389 123.599 121.223 -0.022 0.000 2.334 81 L HA 0.668 5.008 4.340 -0.000 0.000 0.276 81 L C -1.466 175.381 176.870 -0.038 0.000 1.014 81 L CA -0.648 54.170 54.840 -0.037 0.000 0.815 81 L CB 1.577 43.612 42.059 -0.039 0.000 1.268 81 L HN 0.705 nan 8.230 nan 0.000 0.428 82 I N 3.513 124.053 120.570 -0.049 0.000 2.468 82 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 82 I C -0.539 175.547 176.117 -0.052 0.000 1.038 82 I CA -0.625 60.647 61.300 -0.045 0.000 1.083 82 I CB 1.849 39.824 38.000 -0.042 0.000 1.223 82 I HN 0.619 nan 8.210 nan 0.000 0.443 83 E N 4.335 124.506 120.200 -0.048 0.000 2.383 83 E HA 0.536 4.886 4.350 -0.000 0.000 0.264 83 E C -1.166 175.406 176.600 -0.047 0.000 1.050 83 E CA 0.022 56.392 56.400 -0.050 0.000 0.896 83 E CB 1.360 31.032 29.700 -0.047 0.000 0.982 83 E HN 0.302 nan 8.360 nan 0.000 0.424 84 V N 3.816 123.701 119.914 -0.048 0.000 3.048 84 V HA 0.280 4.400 4.120 -0.000 0.000 0.303 84 V C -1.311 174.760 176.094 -0.038 0.000 1.214 84 V CA -1.087 61.186 62.300 -0.045 0.000 0.984 84 V CB 2.527 34.318 31.823 -0.053 0.000 1.054 84 V HN 0.700 nan 8.190 nan 0.000 0.430 85 N N 3.040 121.722 118.700 -0.030 0.000 2.444 85 N HA 0.644 5.384 4.740 -0.000 0.000 0.262 85 N C 0.218 175.724 175.510 -0.008 0.000 0.974 85 N CA 0.542 53.580 53.050 -0.020 0.000 0.933 85 N CB 1.931 40.408 38.487 -0.016 0.000 1.137 85 N HN 1.245 nan 8.380 nan 0.000 0.498 89 E N 1.582 121.702 120.200 -0.134 0.000 2.150 89 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 89 E C 2.099 178.603 176.600 -0.160 0.000 0.985 89 E CA 0.643 56.927 56.400 -0.192 0.000 0.814 89 E CB 0.197 29.847 29.700 -0.084 0.000 0.752 89 E HN 0.309 nan 8.360 nan 0.000 0.466 90 R N 0.996 121.432 120.500 -0.105 0.000 2.070 90 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 90 R C 2.230 178.471 176.300 -0.098 0.000 1.138 90 R CA 1.384 57.434 56.100 -0.084 0.000 0.936 90 R CB 0.107 30.373 30.300 -0.057 0.000 0.839 90 R HN -0.067 nan 8.270 nan 0.000 0.429 91 K N 0.288 120.618 120.400 -0.116 0.000 2.044 91 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 91 K C 2.065 178.564 176.600 -0.169 0.000 1.049 91 K CA 1.572 57.783 56.287 -0.127 0.000 0.927 91 K CB -0.680 31.728 32.500 -0.153 0.000 0.713 91 K HN 0.271 nan 8.250 nan 0.000 0.443 92 A N 1.916 124.569 122.820 -0.279 0.000 1.892 92 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 92 A C 1.640 179.126 177.584 -0.163 0.000 1.188 92 A CA 1.535 53.392 52.037 -0.299 0.000 0.631 92 A CB -0.368 18.384 19.000 -0.413 0.000 0.822 92 A HN 0.277 nan 8.150 nan 0.000 0.447 96 E N 1.393 121.595 120.200 0.004 0.000 2.023 96 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 96 E C 1.746 178.334 176.600 -0.020 0.000 1.003 96 E CA 1.836 58.231 56.400 -0.008 0.000 0.809 96 E CB -0.330 29.354 29.700 -0.027 0.000 0.755 96 E HN 0.620 nan 8.360 nan 0.000 0.449 97 L N 0.918 122.122 121.223 -0.031 0.000 2.187 97 L HA -0.076 4.264 4.340 -0.000 0.000 0.213 97 L C 1.244 178.071 176.870 -0.071 0.000 1.100 97 L CA 0.387 55.204 54.840 -0.039 0.000 0.765 97 L CB -0.465 41.575 42.059 -0.030 0.000 0.904 97 L HN 0.115 nan 8.230 nan 0.000 0.437 98 A N -0.146 122.600 122.820 -0.123 0.000 2.425 98 A HA 0.075 4.395 4.320 -0.000 0.000 0.249 98 A C 0.545 177.985 177.584 -0.240 0.000 1.084 98 A CA -0.299 51.591 52.037 -0.246 0.000 0.781 98 A CB 0.225 18.926 19.000 -0.499 0.000 1.019 98 A HN 0.149 nan 8.150 nan 0.000 0.490 99 D N 0.890 121.163 120.400 -0.212 0.000 2.367 99 D HA 0.274 4.914 4.640 -0.000 0.000 0.207 99 D C 0.784 176.985 176.300 -0.164 0.000 1.034 99 D CA 1.490 55.410 54.000 -0.133 0.000 0.861 99 D CB 0.727 41.478 40.800 -0.081 0.000 0.943 99 D HN 0.772 nan 8.370 nan 0.000 0.515 100 G N -0.322 108.273 108.800 -0.342 0.000 2.506 100 G HA2 0.453 4.413 3.960 -0.000 0.000 0.292 100 G HA3 0.453 4.413 3.960 -0.000 0.000 0.292 100 G C -1.810 172.759 174.900 -0.551 0.000 1.425 100 G CA -0.842 44.084 45.100 -0.291 0.000 0.788 100 G HN -0.067 nan 8.290 nan 0.000 0.490 101 F N -0.662 119.306 119.950 0.029 0.000 2.577 101 F HA 0.811 5.338 4.527 -0.000 0.000 0.318 101 F C 0.246 175.988 175.800 -0.098 0.000 1.065 101 F CA -0.958 57.036 58.000 -0.010 0.000 0.929 101 F CB 2.464 41.500 39.000 0.059 0.000 1.237 101 F HN 0.242 nan 8.300 nan 0.000 0.468 102 I N 1.178 121.714 120.570 -0.058 0.000 2.569 102 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 102 I C -0.524 175.328 176.117 -0.443 0.000 1.088 102 I CA -0.383 60.815 61.300 -0.171 0.000 1.047 102 I CB 2.226 40.134 38.000 -0.154 0.000 1.237 102 I HN 0.600 nan 8.210 nan 0.000 0.421 106 G N -0.695 107.755 108.800 -0.584 0.000 2.495 106 G HA2 0.606 4.566 3.960 -0.000 0.000 0.294 106 G HA3 0.606 4.566 3.960 -0.000 0.000 0.294 106 G C -0.500 174.189 174.900 -0.352 0.000 1.397 106 G CA 0.073 44.961 45.100 -0.353 0.000 0.790 106 G HN 0.671 nan 8.290 nan 0.000 0.486 107 G N -1.140 107.504 108.800 -0.261 0.000 2.531 107 G HA2 0.450 4.410 3.960 -0.000 0.000 0.253 107 G HA3 0.450 4.410 3.960 -0.000 0.000 0.253 107 G C 0.756 175.587 174.900 -0.115 0.000 1.439 107 G CA -0.245 44.686 45.100 -0.281 0.000 1.056 107 G HN 0.329 nan 8.290 nan 0.000 0.555 108 F N 1.004 121.025 119.950 0.119 0.000 2.171 108 F HA 0.012 4.539 4.527 0.000 0.000 0.300 108 F C 2.871 178.757 175.800 0.143 0.000 1.090 108 F CA 0.954 59.083 58.000 0.215 0.000 1.293 108 F CB -1.128 37.953 39.000 0.136 0.000 1.013 108 F HN 0.392 nan 8.300 nan 0.000 0.486 109 G N -0.482 108.461 108.800 0.239 0.000 2.446 109 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 109 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 109 G C 1.709 176.671 174.900 0.102 0.000 1.168 109 G CA 1.580 46.762 45.100 0.137 0.000 0.771 109 G HN 0.342 nan 8.290 nan 0.000 0.551 110 T N 0.387 114.990 114.554 0.082 0.000 2.720 110 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 110 T C 2.108 176.944 174.700 0.227 0.000 1.037 110 T CA 1.373 63.550 62.100 0.129 0.000 1.144 110 T CB -0.339 68.585 68.868 0.093 0.000 0.864 110 T HN 0.288 nan 8.240 nan 0.000 0.444 111 Y N 1.684 122.167 120.300 0.305 0.000 2.114 111 Y HA -0.102 4.448 4.550 -0.000 0.000 0.284 111 Y C 2.712 178.784 175.900 0.286 0.000 1.143 111 Y CA 0.645 58.961 58.100 0.360 0.000 1.135 111 Y CB -0.709 37.932 38.460 0.302 0.000 0.980 111 Y HN 0.112 nan 8.280 nan 0.000 0.499 112 E N 0.935 121.332 120.200 0.329 0.000 2.086 112 E HA -0.309 4.041 4.350 -0.000 0.000 0.205 112 E C 2.106 178.771 176.600 0.108 0.000 1.027 112 E CA 1.937 58.440 56.400 0.172 0.000 0.830 112 E CB -0.266 29.493 29.700 0.098 0.000 0.751 112 E HN 0.635 nan 8.360 nan 0.000 0.456 113 E N -0.358 119.818 120.200 -0.041 0.000 2.077 113 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 113 E C 2.305 178.805 176.600 -0.165 0.000 0.989 113 E CA 1.023 57.242 56.400 -0.303 0.000 0.800 113 E CB -0.170 29.011 29.700 -0.866 0.000 0.746 113 E HN 0.147 nan 8.360 nan 0.000 0.452 114 L N -0.006 121.296 121.223 0.132 0.000 1.989 114 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 114 L C 1.946 178.907 176.870 0.153 0.000 1.071 114 L CA 1.791 56.827 54.840 0.326 0.000 0.749 114 L CB -0.675 41.657 42.059 0.455 0.000 0.890 114 L HN 0.130 nan 8.230 nan 0.000 0.431 115 F N -0.168 119.838 119.950 0.093 0.000 2.365 115 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 115 F C 2.589 178.401 175.800 0.019 0.000 1.090 115 F CA 1.230 59.252 58.000 0.037 0.000 1.408 115 F CB -0.305 38.716 39.000 0.036 0.000 1.060 115 F HN 0.237 nan 8.300 nan 0.000 0.534 116 E N 0.234 120.544 120.200 0.182 0.000 2.072 116 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 116 E C 2.435 179.102 176.600 0.112 0.000 0.985 116 E CA 1.044 57.524 56.400 0.133 0.000 0.801 116 E CB -0.223 29.502 29.700 0.041 0.000 0.750 116 E HN 0.206 nan 8.360 nan 0.000 0.452 117 V N 1.499 121.395 119.914 -0.031 0.000 2.307 117 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 117 V C 2.647 178.701 176.094 -0.067 0.000 1.045 117 V CA 1.302 63.498 62.300 -0.173 0.000 1.024 117 V CB -0.509 31.054 31.823 -0.433 0.000 0.651 117 V HN 0.244 nan 8.190 nan 0.000 0.449 118 L N -0.701 120.466 121.223 -0.093 0.000 2.043 118 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 118 L C 2.622 179.445 176.870 -0.080 0.000 1.075 118 L CA 1.670 56.434 54.840 -0.126 0.000 0.752 118 L CB -0.885 41.004 42.059 -0.283 0.000 0.891 118 L HN 0.384 nan 8.230 nan 0.000 0.432 119 C N -1.263 118.035 119.300 -0.003 0.000 2.401 119 C HA -0.198 4.262 4.460 -0.000 0.000 0.286 119 C C 1.886 176.876 174.990 0.000 0.000 1.332 119 C CA 0.523 59.535 59.018 -0.010 0.000 1.795 119 C CB -1.322 26.461 27.740 0.071 0.000 1.922 119 C HN 0.648 nan 8.230 nan 0.000 0.520 120 W N -0.156 121.137 121.300 -0.012 0.000 3.123 120 W HA 0.446 5.106 4.660 -0.000 0.000 0.383 120 W C 1.960 178.513 176.519 0.056 0.000 1.102 120 W CA 0.193 57.555 57.345 0.028 0.000 1.865 120 W CB -0.671 28.795 29.460 0.011 0.000 1.111 120 W HN 0.213 nan 8.180 nan 0.000 0.621 121 A N 0.185 123.150 122.820 0.242 0.000 1.858 121 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 121 A C 1.568 179.265 177.584 0.188 0.000 1.190 121 A CA 1.136 53.306 52.037 0.222 0.000 0.617 121 A CB -0.336 18.826 19.000 0.271 0.000 0.827 121 A HN 0.079 nan 8.150 nan 0.000 0.443 122 Q N -0.576 119.326 119.800 0.169 0.000 2.963 122 Q HA 0.488 4.828 4.340 -0.000 0.000 0.262 122 Q C -0.498 175.529 176.000 0.045 0.000 1.318 122 Q CA 0.134 55.965 55.803 0.046 0.000 1.089 122 Q CB 0.657 29.325 28.738 -0.117 0.000 1.424 122 Q HN 0.608 nan 8.270 nan 0.000 0.560 123 I N -1.314 119.305 120.570 0.080 0.000 3.859 123 I HA 0.132 4.302 4.170 -0.000 0.000 0.266 123 I C 1.119 177.278 176.117 0.071 0.000 1.132 123 I CA 0.286 61.624 61.300 0.062 0.000 1.361 123 I CB -0.152 37.902 38.000 0.089 0.000 1.690 123 I HN 0.389 nan 8.210 nan 0.000 0.424 124 G N 0.905 109.763 108.800 0.097 0.000 2.539 124 G HA2 0.402 4.362 3.960 -0.000 0.000 0.258 124 G HA3 0.402 4.362 3.960 -0.000 0.000 0.258 124 G C 0.652 175.595 174.900 0.071 0.000 1.202 124 G CA -0.262 44.864 45.100 0.045 0.000 0.851 124 G HN 0.221 nan 8.290 nan 0.000 0.556 125 I N -0.119 120.482 120.570 0.052 0.000 3.251 125 I HA -0.003 4.167 4.170 -0.000 0.000 0.277 125 I C 1.907 178.185 176.117 0.269 0.000 1.268 125 I CA 0.511 61.902 61.300 0.151 0.000 1.449 125 I CB -0.228 37.864 38.000 0.152 0.000 1.083 125 I HN 0.635 nan 8.210 nan 0.000 0.464 126 H N 0.772 119.881 119.070 0.065 0.000 2.344 126 H HA 0.134 4.690 4.556 -0.000 0.000 0.307 126 H C 0.104 175.482 175.328 0.083 0.000 1.057 126 H CA -0.253 55.818 56.048 0.038 0.000 1.373 126 H CB 0.196 29.977 29.762 0.031 0.000 1.421 126 H HN 0.164 nan 8.280 nan 0.000 0.532 127 Q N 1.874 121.827 119.800 0.255 0.000 3.090 127 Q HA -0.127 4.213 4.340 -0.000 0.000 0.055 127 Q C -0.944 175.197 176.000 0.235 0.000 1.632 127 Q CA 0.145 56.089 55.803 0.235 0.000 0.318 127 Q CB 0.089 28.963 28.738 0.226 0.000 0.590 127 Q HN 0.382 nan 8.270 nan 0.000 0.321 128 K N 2.761 123.321 120.400 0.268 0.000 2.144 128 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 128 K C -2.467 174.299 176.600 0.277 0.000 1.005 128 K CA -1.953 54.484 56.287 0.250 0.000 0.932 128 K CB 0.401 33.063 32.500 0.270 0.000 1.021 128 K HN 0.174 nan 8.250 nan 0.000 0.462 129 P HA 0.319 nan 4.420 nan 0.000 0.279 129 P C -0.443 177.002 177.300 0.240 0.000 1.239 129 P CA -0.207 63.022 63.100 0.217 0.000 0.789 129 P CB 0.548 32.388 31.700 0.234 0.000 0.933 130 I N 1.989 122.646 120.570 0.145 0.000 2.404 130 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 130 I C 0.698 176.849 176.117 0.057 0.000 0.992 130 I CA -0.349 61.027 61.300 0.126 0.000 1.149 130 I CB 1.914 39.930 38.000 0.026 0.000 1.315 130 I HN 0.357 nan 8.210 nan 0.000 0.446 131 G N 6.674 115.516 108.800 0.070 0.000 2.513 131 G HA2 0.693 4.653 3.960 -0.000 0.000 0.317 131 G HA3 0.693 4.653 3.960 -0.000 0.000 0.317 131 G C -1.058 173.824 174.900 -0.030 0.000 1.277 131 G CA -0.519 44.623 45.100 0.070 0.000 0.955 131 G HN 0.439 nan 8.290 nan 0.000 0.484 132 L N 2.363 123.561 121.223 -0.042 0.000 2.277 132 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 132 L C -0.626 176.356 176.870 0.187 0.000 1.028 132 L CA -1.054 53.683 54.840 -0.171 0.000 0.835 132 L CB 1.330 43.113 42.059 -0.461 0.000 1.215 132 L HN 0.530 nan 8.230 nan 0.000 0.425 133 Y N 3.478 123.866 120.300 0.146 0.000 2.683 133 Y HA -0.058 4.492 4.550 -0.000 0.000 0.355 133 Y C 0.926 177.052 175.900 0.376 0.000 1.199 133 Y CA -0.260 57.965 58.100 0.208 0.000 1.654 133 Y CB -0.177 38.374 38.460 0.152 0.000 1.361 133 Y HN 0.496 nan 8.280 nan 0.000 0.493 134 N N 4.089 122.938 118.700 0.248 0.000 3.254 134 N HA 0.060 4.800 4.740 -0.000 0.000 0.308 134 N C -1.123 174.414 175.510 0.045 0.000 1.281 134 N CA -0.019 53.181 53.050 0.250 0.000 1.212 134 N CB -0.202 38.414 38.487 0.216 0.000 1.478 134 N HN 0.259 nan 8.380 nan 0.000 0.548 135 V N 2.749 122.663 119.914 -0.000 0.000 2.485 135 V HA 0.014 4.134 4.120 -0.000 0.000 0.287 135 V C 1.164 177.334 176.094 0.127 0.000 1.022 135 V CA -0.171 62.118 62.300 -0.018 0.000 1.067 135 V CB 0.393 32.263 31.823 0.079 0.000 0.967 135 V HN 0.760 nan 8.190 nan 0.000 0.479 136 N N 3.979 122.693 118.700 0.023 0.000 2.714 136 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 136 N C 0.963 176.530 175.510 0.096 0.000 1.117 136 N CA 1.161 54.229 53.050 0.030 0.000 0.719 136 N CB -0.788 37.690 38.487 -0.016 0.000 1.081 136 N HN 1.494 nan 8.380 nan 0.000 0.557 137 G N -0.005 108.851 108.800 0.094 0.000 2.323 137 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.292 137 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.292 137 G C 0.470 175.438 174.900 0.114 0.000 1.040 137 G CA 0.768 45.929 45.100 0.101 0.000 0.942 137 G HN 0.661 nan 8.290 nan 0.000 0.506 138 Y N -0.048 120.243 120.300 -0.014 0.000 2.145 138 Y HA 0.119 4.669 4.550 -0.000 0.000 0.286 138 Y C 1.969 177.764 175.900 -0.176 0.000 1.145 138 Y CA 1.771 59.778 58.100 -0.155 0.000 1.148 138 Y CB -0.164 38.058 38.460 -0.396 0.000 0.981 138 Y HN 0.292 nan 8.280 nan 0.000 0.507 139 F N 1.000 121.009 119.950 0.098 0.000 2.740 139 F HA 0.060 4.587 4.527 -0.000 0.000 0.294 139 F C 1.691 177.498 175.800 0.011 0.000 1.225 139 F CA -0.098 57.933 58.000 0.051 0.000 1.426 139 F CB -0.381 38.702 39.000 0.138 0.000 1.021 139 F HN 0.091 nan 8.300 nan 0.000 0.508 140 E N 0.219 120.470 120.200 0.084 0.000 2.033 140 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 140 E C -0.824 175.783 176.600 0.011 0.000 0.979 140 E CA 0.611 57.043 56.400 0.052 0.000 0.802 140 E CB -1.448 28.264 29.700 0.020 0.000 0.763 140 E HN 0.286 nan 8.360 nan 0.000 0.449 147 K N 0.178 120.660 120.400 0.136 0.000 2.103 147 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 147 K C 1.860 178.637 176.600 0.295 0.000 1.048 147 K CA 2.068 58.468 56.287 0.187 0.000 0.930 147 K CB -0.244 32.367 32.500 0.185 0.000 0.716 147 K HN 0.496 nan 8.250 nan 0.000 0.444 148 Y N 1.220 121.560 120.300 0.067 0.000 2.651 148 Y HA -0.108 4.442 4.550 -0.000 0.000 0.296 148 Y C 2.133 178.103 175.900 0.117 0.000 1.150 148 Y CA 0.415 58.560 58.100 0.075 0.000 1.348 148 Y CB -0.143 38.355 38.460 0.064 0.000 0.983 148 Y HN 0.016 nan 8.280 nan 0.000 0.555 149 S N -1.085 114.784 115.700 0.281 0.000 2.502 149 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 149 S C 2.006 176.742 174.600 0.228 0.000 1.061 149 S CA 0.097 58.469 58.200 0.286 0.000 0.935 149 S CB 0.119 63.460 63.200 0.236 0.000 0.809 149 S HN 0.280 nan 8.310 nan 0.000 0.510 150 I N 2.521 123.192 120.570 0.168 0.000 2.142 150 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 150 I C 2.437 178.598 176.117 0.074 0.000 1.078 150 I CA 1.391 62.761 61.300 0.117 0.000 1.343 150 I CB -0.444 37.615 38.000 0.098 0.000 1.046 150 I HN 0.397 nan 8.210 nan 0.000 0.405 151 Q N 0.843 120.684 119.800 0.068 0.000 2.387 151 Q HA -0.102 4.238 4.340 -0.000 0.000 0.211 151 Q C 0.961 176.954 176.000 -0.012 0.000 0.952 151 Q CA 0.689 56.503 55.803 0.017 0.000 0.957 151 Q CB 0.067 28.809 28.738 0.006 0.000 1.002 151 Q HN 0.312 nan 8.270 nan 0.000 0.502 152 E N 0.138 120.345 120.200 0.012 0.000 2.660 152 E HA 0.209 4.559 4.350 -0.000 0.000 0.216 152 E C 0.316 176.773 176.600 -0.237 0.000 0.986 152 E CA 0.372 56.745 56.400 -0.046 0.000 1.037 152 E CB 0.542 30.312 29.700 0.117 0.000 1.041 152 E HN 0.492 nan 8.360 nan 0.000 0.480 153 G N 0.689 109.393 108.800 -0.161 0.000 2.295 153 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 153 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 153 G C 0.240 174.942 174.900 -0.331 0.000 1.055 153 G CA 0.664 45.623 45.100 -0.237 0.000 0.922 153 G HN 0.304 nan 8.290 nan 0.000 0.503 154 F N 0.058 120.028 119.950 0.034 0.000 2.834 154 F HA 0.381 4.908 4.527 -0.000 0.000 0.332 154 F C 1.079 176.911 175.800 0.054 0.000 1.056 154 F CA 0.293 58.315 58.000 0.038 0.000 1.178 154 F CB 0.919 39.943 39.000 0.040 0.000 1.037 154 F HN 0.162 nan 8.300 nan 0.000 0.580 155 S N 0.507 116.346 115.700 0.232 0.000 2.548 155 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 155 S C -0.792 173.915 174.600 0.178 0.000 1.129 155 S CA -0.937 57.389 58.200 0.209 0.000 0.931 155 S CB 1.726 65.033 63.200 0.178 0.000 1.068 155 S HN -0.041 nan 8.310 nan 0.000 0.480 156 N N 2.282 121.111 118.700 0.214 0.000 2.518 156 N HA 0.060 4.800 4.740 -0.000 0.000 0.266 156 N C 0.998 176.542 175.510 0.056 0.000 1.196 156 N CA -0.226 52.868 53.050 0.074 0.000 0.947 156 N CB 0.694 39.155 38.487 -0.043 0.000 1.098 156 N HN 0.651 nan 8.380 nan 0.000 0.450 157 E N 1.090 121.299 120.200 0.014 0.000 2.209 157 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 157 E C 1.194 177.782 176.600 -0.020 0.000 0.993 157 E CA 0.802 57.209 56.400 0.011 0.000 0.819 157 E CB 0.010 29.709 29.700 -0.002 0.000 0.745 157 E HN 0.654 nan 8.360 nan 0.000 0.477 158 S N -0.365 115.283 115.700 -0.087 0.000 2.584 158 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 158 S C 1.435 175.933 174.600 -0.171 0.000 0.975 158 S CA 0.638 58.752 58.200 -0.144 0.000 0.949 158 S CB -0.342 62.737 63.200 -0.201 0.000 0.761 158 S HN 0.285 nan 8.310 nan 0.000 0.536 159 H N -0.284 118.776 119.070 -0.018 0.000 2.595 159 H HA 0.348 4.904 4.556 -0.000 0.000 0.265 159 H C 0.882 176.179 175.328 -0.052 0.000 0.953 159 H CA 0.211 56.240 56.048 -0.031 0.000 1.197 159 H CB 0.261 30.006 29.762 -0.028 0.000 1.438 159 H HN 0.363 nan 8.280 nan 0.000 0.531 160 L N 2.086 123.346 121.223 0.062 0.000 2.848 160 L HA 0.120 4.460 4.340 -0.000 0.000 0.240 160 L C 1.312 178.169 176.870 -0.023 0.000 1.232 160 L CA 0.319 55.166 54.840 0.010 0.000 1.031 160 L CB -0.049 42.023 42.059 0.022 0.000 1.338 160 L HN 0.081 nan 8.230 nan 0.000 0.509 161 K N -1.979 118.400 120.400 -0.034 0.000 2.447 161 K HA 0.262 4.582 4.320 -0.000 0.000 0.205 161 K C 0.519 177.072 176.600 -0.078 0.000 1.059 161 K CA 0.055 56.313 56.287 -0.047 0.000 1.065 161 K CB 0.329 32.803 32.500 -0.043 0.000 0.885 161 K HN 0.332 nan 8.250 nan 0.000 0.545 162 L N 0.695 121.846 121.223 -0.121 0.000 2.878 162 L HA 0.424 4.764 4.340 -0.000 0.000 0.253 162 L C 0.538 177.176 176.870 -0.386 0.000 1.135 162 L CA -0.374 54.370 54.840 -0.159 0.000 0.943 162 L CB 0.811 42.862 42.059 -0.012 0.000 1.307 162 L HN 0.190 nan 8.230 nan 0.000 0.545 163 I N 0.528 120.888 120.570 -0.350 0.000 2.365 163 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 163 I C -0.522 175.337 176.117 -0.430 0.000 1.004 163 I CA -0.233 60.867 61.300 -0.333 0.000 1.311 163 I CB 0.641 38.536 38.000 -0.175 0.000 1.401 163 I HN 0.090 nan 8.210 nan 0.000 0.491 164 H N 4.512 123.587 119.070 0.008 0.000 2.797 164 H HA 0.527 5.083 4.556 -0.000 0.000 0.362 164 H C -1.076 174.261 175.328 0.016 0.000 1.183 164 H CA -0.852 55.208 56.048 0.020 0.000 1.197 164 H CB 2.088 31.871 29.762 0.036 0.000 1.835 164 H HN 0.486 nan 8.280 nan 0.000 0.567 165 S N 0.533 116.341 115.700 0.179 0.000 2.548 165 S HA 0.566 5.036 4.470 -0.000 0.000 0.276 165 S C -1.223 173.444 174.600 0.112 0.000 1.129 165 S CA -0.444 57.833 58.200 0.129 0.000 0.931 165 S CB 1.173 64.438 63.200 0.109 0.000 1.068 165 S HN 0.702 nan 8.310 nan 0.000 0.480 166 S N 1.772 117.537 115.700 0.107 0.000 2.604 166 S HA 0.340 4.810 4.470 -0.000 0.000 0.296 166 S C 0.191 174.775 174.600 -0.026 0.000 1.097 166 S CA 0.068 58.299 58.200 0.050 0.000 0.883 166 S CB 0.783 64.013 63.200 0.050 0.000 1.081 166 S HN 1.249 nan 8.310 nan 0.000 0.448 167 S N 3.058 118.691 115.700 -0.113 0.000 2.575 167 S HA 0.322 4.792 4.470 -0.000 0.000 0.215 167 S C 0.454 174.895 174.600 -0.265 0.000 0.966 167 S CA -0.295 57.720 58.200 -0.308 0.000 0.911 167 S CB -0.172 62.906 63.200 -0.203 0.000 0.780 167 S HN 0.610 nan 8.310 nan 0.000 0.514 168 R N 1.542 121.983 120.500 -0.097 0.000 2.295 168 R HA 0.375 4.715 4.340 -0.000 0.000 0.324 168 R C -2.287 174.025 176.300 0.020 0.000 0.968 168 R CA -2.263 53.805 56.100 -0.053 0.000 0.837 168 R CB 1.079 31.337 30.300 -0.069 0.000 1.133 168 R HN 0.070 nan 8.270 nan 0.000 0.450 169 P HA -0.249 nan 4.420 nan 0.000 0.212 169 P C 0.745 177.852 177.300 -0.322 0.000 1.178 169 P CA 1.390 64.456 63.100 -0.057 0.000 0.915 169 P CB 0.166 31.753 31.700 -0.188 0.000 0.788 170 D N 0.182 120.113 120.400 -0.781 0.000 2.127 170 D HA -0.263 4.377 4.640 -0.000 0.000 0.190 170 D C 1.903 178.126 176.300 -0.129 0.000 1.000 170 D CA 1.676 55.323 54.000 -0.589 0.000 0.839 170 D CB -1.194 39.329 40.800 -0.463 0.000 0.955 170 D HN 0.283 nan 8.370 nan 0.000 0.446 171 E N -0.015 120.119 120.200 -0.109 0.000 2.077 171 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 171 E C 2.334 178.922 176.600 -0.020 0.000 0.989 171 E CA 0.349 56.722 56.400 -0.045 0.000 0.800 171 E CB -0.108 29.568 29.700 -0.041 0.000 0.746 171 E HN 0.209 nan 8.360 nan 0.000 0.452 172 L N 1.219 122.450 121.223 0.012 0.000 2.083 172 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 172 L C 2.053 178.953 176.870 0.050 0.000 1.083 172 L CA 1.568 56.445 54.840 0.061 0.000 0.752 172 L CB -0.495 41.659 42.059 0.159 0.000 0.899 172 L HN 0.302 nan 8.230 nan 0.000 0.433 173 I N -0.671 119.937 120.570 0.064 0.000 2.500 173 I HA -0.195 3.975 4.170 -0.000 0.000 0.252 173 I C 2.491 178.636 176.117 0.046 0.000 1.142 173 I CA 0.570 61.922 61.300 0.086 0.000 1.451 173 I CB -0.171 37.937 38.000 0.180 0.000 1.093 173 I HN 0.320 nan 8.210 nan 0.000 0.430 174 E N 0.764 120.980 120.200 0.026 0.000 2.072 174 E HA -0.127 4.222 4.350 -0.000 0.000 0.190 174 E C 1.049 177.605 176.600 -0.072 0.000 0.982 174 E CA 0.625 57.024 56.400 -0.001 0.000 0.803 174 E CB 0.305 30.009 29.700 0.006 0.000 0.755 174 E HN 0.355 nan 8.360 nan 0.000 0.453 178 N N -0.121 118.637 118.700 0.097 0.000 2.113 178 N HA 0.050 4.790 4.740 -0.000 0.000 0.236 178 N C -0.865 174.769 175.510 0.206 0.000 1.263 178 N CA 0.273 53.391 53.050 0.113 0.000 0.831 178 N CB 1.204 39.746 38.487 0.093 0.000 1.259 178 N HN 0.317 nan 8.380 nan 0.000 0.469 179 Y N 0.000 120.330 120.300 0.050 0.000 2.660 179 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 179 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 179 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 179 Y HN 0.000 nan 8.280 nan 0.000 0.758