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 2bnm_1_B DATA FIRST_RESID 5 DATA SEQUENCE KTASTGFAEL LKDRREQVKM DHAALASLLG ETPETVAAWE NGEGGELTLT DATA SEQUENCE QLGRIAHVLG TSIGALTPPA GNDLDDGVII QMPDERPILK GVRDNVDYYV DATA SEQUENCE YNCLVRTKRA PSLVPLVVDV LTDNPDDAKF NSGHAGNEFL FVLEGEIHMK DATA SEQUENCE WGDKENPKEA LLPTGASMFV EEHVPHAFTA AKGTGSAKLI AVNF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.614 176.600 0.023 0.000 0.988 5 K CA 0.000 56.300 56.287 0.021 0.000 0.838 5 K CB 0.000 32.512 32.500 0.021 0.000 1.064 6 T N -1.095 113.477 114.554 0.029 0.000 2.912 6 T HA 0.679 5.028 4.350 -0.000 0.000 0.280 6 T C 1.367 176.091 174.700 0.039 0.000 0.989 6 T CA -0.281 61.836 62.100 0.029 0.000 0.995 6 T CB 1.710 70.595 68.868 0.029 0.000 1.077 6 T HN 0.445 nan 8.240 nan 0.000 0.531 7 A N 1.272 124.108 122.820 0.028 0.000 1.908 7 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 7 A C 2.540 180.168 177.584 0.073 0.000 1.181 7 A CA 2.134 54.190 52.037 0.031 0.000 0.627 7 A CB -1.511 17.483 19.000 -0.011 0.000 0.818 7 A HN 0.831 nan 8.150 nan 0.000 0.445 8 S N -0.298 115.440 115.700 0.064 0.000 2.383 8 S HA -0.137 4.332 4.470 -0.000 0.000 0.227 8 S C 2.163 176.857 174.600 0.157 0.000 1.026 8 S CA 1.825 60.098 58.200 0.120 0.000 0.981 8 S CB -0.693 62.555 63.200 0.080 0.000 0.818 8 S HN 0.896 nan 8.310 nan 0.000 0.472 9 T N 0.339 114.952 114.554 0.099 0.000 2.857 9 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 9 T C 2.039 176.785 174.700 0.077 0.000 1.048 9 T CA 1.166 63.314 62.100 0.080 0.000 1.139 9 T CB -0.984 67.916 68.868 0.053 0.000 0.874 9 T HN 0.367 nan 8.240 nan 0.000 0.455 10 G N 0.778 109.630 108.800 0.086 0.000 2.421 10 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.216 10 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.216 10 G C 1.277 176.241 174.900 0.106 0.000 1.171 10 G CA 0.745 45.893 45.100 0.080 0.000 0.775 10 G HN 0.475 nan 8.290 nan 0.000 0.543 11 F N 2.544 122.493 119.950 -0.002 0.000 2.134 11 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 11 F C 2.767 178.580 175.800 0.022 0.000 1.097 11 F CA 1.270 59.265 58.000 -0.008 0.000 1.264 11 F CB -0.405 38.568 39.000 -0.045 0.000 1.001 11 F HN 0.233 nan 8.300 nan 0.000 0.479 12 A N 0.170 122.966 122.820 -0.041 0.000 1.883 12 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 12 A C 2.135 179.645 177.584 -0.124 0.000 1.186 12 A CA 2.042 54.015 52.037 -0.106 0.000 0.624 12 A CB -0.952 18.076 19.000 0.047 0.000 0.822 12 A HN 0.574 nan 8.150 nan 0.000 0.444 13 E N -0.346 119.818 120.200 -0.060 0.000 2.047 13 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 13 E C 1.971 178.528 176.600 -0.072 0.000 0.987 13 E CA 1.173 57.547 56.400 -0.043 0.000 0.799 13 E CB -0.256 29.438 29.700 -0.011 0.000 0.752 13 E HN 0.614 nan 8.360 nan 0.000 0.449 14 L N 0.537 121.705 121.223 -0.092 0.000 2.156 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 14 L C 2.464 179.248 176.870 -0.145 0.000 1.095 14 L CA 0.230 55.020 54.840 -0.084 0.000 0.770 14 L CB -0.230 41.809 42.059 -0.034 0.000 0.914 14 L HN 0.187 nan 8.230 nan 0.000 0.439 15 L N 0.353 121.385 121.223 -0.318 0.000 2.017 15 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 15 L C 2.554 179.346 176.870 -0.131 0.000 1.073 15 L CA 1.866 56.506 54.840 -0.332 0.000 0.745 15 L CB -0.583 41.051 42.059 -0.708 0.000 0.894 15 L HN 0.117 nan 8.230 nan 0.000 0.432 16 K N -0.638 119.702 120.400 -0.100 0.000 2.063 16 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 16 K C 2.074 178.660 176.600 -0.023 0.000 1.048 16 K CA 1.859 58.133 56.287 -0.022 0.000 0.928 16 K CB -0.491 32.008 32.500 -0.002 0.000 0.713 16 K HN 0.594 nan 8.250 nan 0.000 0.442 17 D N 0.549 120.928 120.400 -0.035 0.000 2.092 17 D HA -0.223 4.416 4.640 -0.000 0.000 0.193 17 D C 2.052 178.341 176.300 -0.018 0.000 0.994 17 D CA 1.325 55.311 54.000 -0.023 0.000 0.828 17 D CB -0.019 40.767 40.800 -0.023 0.000 0.963 17 D HN 0.077 nan 8.370 nan 0.000 0.450 18 R N 1.127 121.614 120.500 -0.022 0.000 2.075 18 R HA -0.034 4.305 4.340 -0.000 0.000 0.232 18 R C 2.568 178.867 176.300 -0.001 0.000 1.126 18 R CA 1.556 57.650 56.100 -0.010 0.000 0.963 18 R CB -0.724 29.572 30.300 -0.007 0.000 0.858 18 R HN 0.139 nan 8.270 nan 0.000 0.435 19 R N 0.513 121.016 120.500 0.004 0.000 2.091 19 R HA -0.152 4.187 4.340 -0.000 0.000 0.238 19 R C 1.816 178.115 176.300 -0.001 0.000 1.136 19 R CA 2.130 58.240 56.100 0.017 0.000 0.959 19 R CB -0.200 30.127 30.300 0.044 0.000 0.856 19 R HN 0.398 nan 8.270 nan 0.000 0.437 20 E N 0.044 120.237 120.200 -0.011 0.000 2.106 20 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 20 E C 2.195 178.785 176.600 -0.016 0.000 0.984 20 E CA 1.175 57.563 56.400 -0.021 0.000 0.806 20 E CB -0.003 29.683 29.700 -0.024 0.000 0.750 20 E HN 0.502 nan 8.360 nan 0.000 0.458 21 Q N 0.159 119.952 119.800 -0.011 0.000 2.135 21 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 21 Q C 2.144 178.139 176.000 -0.008 0.000 0.981 21 Q CA 1.702 57.500 55.803 -0.009 0.000 0.856 21 Q CB 0.027 28.761 28.738 -0.006 0.000 0.902 21 Q HN 0.293 nan 8.270 nan 0.000 0.425 22 V N -3.032 116.878 119.914 -0.006 0.000 3.514 22 V HA 0.170 4.290 4.120 -0.000 0.000 0.301 22 V C -0.018 176.071 176.094 -0.008 0.000 1.346 22 V CA -0.249 62.047 62.300 -0.006 0.000 1.156 22 V CB 0.065 31.886 31.823 -0.004 0.000 1.029 22 V HN 0.190 nan 8.190 nan 0.000 0.428 23 K N -0.901 119.492 120.400 -0.012 0.000 3.281 23 K HA -0.201 4.119 4.320 -0.000 0.000 0.295 23 K C 0.026 176.616 176.600 -0.018 0.000 1.233 23 K CA 1.216 57.493 56.287 -0.017 0.000 0.866 23 K CB -2.212 30.280 32.500 -0.014 0.000 1.265 23 K HN 0.671 nan 8.250 nan 0.000 0.482 24 M N 1.592 121.184 119.600 -0.013 0.000 2.249 24 M HA 0.097 4.577 4.480 -0.000 0.000 0.351 24 M C 0.886 177.168 176.300 -0.030 0.000 1.180 24 M CA -0.386 54.908 55.300 -0.010 0.000 1.127 24 M CB 0.883 33.490 32.600 0.012 0.000 1.546 24 M HN 0.073 nan 8.290 nan 0.000 0.461 25 D N 0.092 120.468 120.400 -0.040 0.000 2.478 25 D HA 0.126 4.765 4.640 -0.000 0.000 0.269 25 D C 0.624 176.911 176.300 -0.022 0.000 1.232 25 D CA -0.161 53.783 54.000 -0.093 0.000 1.059 25 D CB 0.255 40.998 40.800 -0.096 0.000 1.104 25 D HN 0.621 nan 8.370 nan 0.000 0.566 26 H N -0.922 118.129 119.070 -0.032 0.000 2.352 26 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 26 H C 1.960 177.256 175.328 -0.053 0.000 1.097 26 H CA 1.387 57.405 56.048 -0.050 0.000 1.311 26 H CB 0.062 29.783 29.762 -0.069 0.000 1.377 26 H HN 0.520 nan 8.280 nan 0.000 0.504 27 A N 1.219 124.088 122.820 0.082 0.000 1.902 27 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 27 A C 2.570 180.168 177.584 0.023 0.000 1.181 27 A CA 1.452 53.508 52.037 0.031 0.000 0.623 27 A CB -1.014 17.995 19.000 0.015 0.000 0.818 27 A HN 0.479 nan 8.150 nan 0.000 0.443 28 A N -0.514 122.320 122.820 0.023 0.000 1.883 28 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 28 A C 2.159 179.763 177.584 0.035 0.000 1.186 28 A CA 1.880 53.930 52.037 0.022 0.000 0.624 28 A CB -0.682 18.326 19.000 0.013 0.000 0.822 28 A HN 0.710 nan 8.150 nan 0.000 0.444 29 L N -0.323 120.930 121.223 0.050 0.000 2.056 29 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 29 L C 2.680 179.586 176.870 0.061 0.000 1.078 29 L CA 2.151 57.034 54.840 0.071 0.000 0.749 29 L CB -0.893 41.228 42.059 0.103 0.000 0.901 29 L HN 0.349 nan 8.230 nan 0.000 0.433 30 A N -0.833 121.998 122.820 0.018 0.000 1.940 30 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 30 A C 2.459 180.050 177.584 0.012 0.000 1.176 30 A CA 2.017 54.040 52.037 -0.024 0.000 0.631 30 A CB -1.142 17.813 19.000 -0.075 0.000 0.814 30 A HN 0.673 nan 8.150 nan 0.000 0.446 31 S N -0.288 115.424 115.700 0.020 0.000 2.474 31 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 31 S C 1.503 176.127 174.600 0.041 0.000 0.997 31 S CA 1.274 59.489 58.200 0.024 0.000 0.949 31 S CB -0.542 62.670 63.200 0.020 0.000 0.766 31 S HN 0.468 nan 8.310 nan 0.000 0.517 32 L N -0.183 121.075 121.223 0.057 0.000 2.567 32 L HA 0.383 4.723 4.340 -0.000 0.000 0.225 32 L C 1.398 178.328 176.870 0.101 0.000 1.119 32 L CA 0.323 55.209 54.840 0.076 0.000 0.871 32 L CB -0.120 41.988 42.059 0.080 0.000 1.036 32 L HN 0.305 nan 8.230 nan 0.000 0.459 33 L N -0.881 120.406 121.223 0.106 0.000 3.086 33 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 33 L C 1.123 178.068 176.870 0.124 0.000 1.184 33 L CA 0.042 54.970 54.840 0.148 0.000 1.002 33 L CB 0.645 42.848 42.059 0.241 0.000 1.383 33 L HN 0.257 nan 8.230 nan 0.000 0.582 34 G N 0.939 109.786 108.800 0.077 0.000 2.273 34 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.280 34 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.280 34 G C 0.000 174.930 174.900 0.050 0.000 1.047 34 G CA 0.310 45.445 45.100 0.058 0.000 0.869 34 G HN 0.347 nan 8.290 nan 0.000 0.502 35 E N -0.674 119.539 120.200 0.022 0.000 2.378 35 E HA 0.573 4.923 4.350 -0.000 0.000 0.265 35 E C 0.127 176.677 176.600 -0.083 0.000 0.932 35 E CA -0.594 55.781 56.400 -0.042 0.000 0.795 35 E CB 1.064 30.686 29.700 -0.130 0.000 1.296 35 E HN 0.084 nan 8.360 nan 0.000 0.438 36 T N 2.130 116.612 114.554 -0.120 0.000 2.882 36 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 36 T C -1.666 172.928 174.700 -0.177 0.000 1.014 36 T CA -1.277 60.753 62.100 -0.117 0.000 1.049 36 T CB 0.684 69.492 68.868 -0.101 0.000 1.001 36 T HN 0.175 nan 8.240 nan 0.000 0.525 37 P HA -0.123 nan 4.420 nan 0.000 0.216 37 P C 1.413 178.576 177.300 -0.228 0.000 1.150 37 P CA 0.900 63.925 63.100 -0.125 0.000 0.843 37 P CB 0.170 31.855 31.700 -0.026 0.000 0.787 38 E N -0.867 119.224 120.200 -0.183 0.000 2.085 38 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 38 E C 1.504 177.924 176.600 -0.299 0.000 0.994 38 E CA 1.660 57.943 56.400 -0.194 0.000 0.801 38 E CB -0.417 29.210 29.700 -0.122 0.000 0.743 38 E HN 0.118 nan 8.360 nan 0.000 0.453 39 T N 0.190 114.524 114.554 -0.367 0.000 2.812 39 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 39 T C 1.883 175.986 174.700 -0.996 0.000 1.042 39 T CA 1.135 62.911 62.100 -0.540 0.000 1.140 39 T CB -0.068 68.516 68.868 -0.473 0.000 0.870 39 T HN 0.035 nan 8.240 nan 0.000 0.445 40 V N 1.840 121.178 119.914 -0.960 0.000 2.343 40 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 40 V C 2.876 178.559 176.094 -0.685 0.000 1.051 40 V CA 1.742 63.472 62.300 -0.948 0.000 1.036 40 V CB -1.190 30.307 31.823 -0.543 0.000 0.654 40 V HN 0.516 nan 8.190 nan 0.000 0.451 41 A N -0.004 122.335 122.820 -0.801 0.000 1.933 41 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 41 A C 2.435 179.856 177.584 -0.273 0.000 1.175 41 A CA 2.118 53.740 52.037 -0.691 0.000 0.628 41 A CB -0.766 17.936 19.000 -0.496 0.000 0.814 41 A HN 0.581 nan 8.150 nan 0.000 0.444 42 A N -1.018 121.654 122.820 -0.248 0.000 1.902 42 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 42 A C 1.958 179.605 177.584 0.105 0.000 1.181 42 A CA 1.525 53.517 52.037 -0.074 0.000 0.623 42 A CB -0.859 18.097 19.000 -0.075 0.000 0.818 42 A HN 0.737 nan 8.150 nan 0.000 0.443 43 W N 0.304 121.603 121.300 -0.001 0.000 2.338 43 W HA -0.112 4.548 4.660 -0.001 0.000 0.304 43 W C 2.038 178.569 176.519 0.021 0.000 1.212 43 W CA 1.089 58.484 57.345 0.083 0.000 1.264 43 W CB -1.134 28.424 29.460 0.164 0.000 1.142 43 W HN 0.523 nan 8.180 nan 0.000 0.512 44 E N -0.546 119.753 120.200 0.165 0.000 2.427 44 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 44 E C 1.329 177.968 176.600 0.066 0.000 1.028 44 E CA 0.338 56.780 56.400 0.071 0.000 0.864 44 E CB -0.240 29.499 29.700 0.066 0.000 0.813 44 E HN 0.222 nan 8.360 nan 0.000 0.514 45 N N -0.147 118.598 118.700 0.075 0.000 2.270 45 N HA 0.020 4.759 4.740 -0.000 0.000 0.198 45 N C 0.694 176.255 175.510 0.085 0.000 1.117 45 N CA 0.668 53.756 53.050 0.063 0.000 0.845 45 N CB 1.437 39.948 38.487 0.041 0.000 0.980 45 N HN 0.250 nan 8.380 nan 0.000 0.486 46 G N 1.181 110.056 108.800 0.124 0.000 2.144 46 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 46 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 46 G C 0.225 175.214 174.900 0.148 0.000 0.988 46 G CA -0.234 44.944 45.100 0.130 0.000 0.659 46 G HN 0.415 nan 8.290 nan 0.000 0.522 47 E N 0.139 120.457 120.200 0.196 0.000 2.370 47 E HA 0.393 4.743 4.350 -0.000 0.000 0.194 47 E C 1.767 178.525 176.600 0.264 0.000 1.057 47 E CA 0.222 56.740 56.400 0.198 0.000 1.011 47 E CB 0.374 30.178 29.700 0.173 0.000 1.132 47 E HN 0.402 nan 8.360 nan 0.000 0.450 48 G N 0.124 109.055 108.800 0.218 0.000 3.233 48 G HA2 0.025 3.984 3.960 -0.000 0.000 0.234 48 G HA3 0.025 3.984 3.960 -0.000 0.000 0.234 48 G C 1.223 176.036 174.900 -0.144 0.000 1.137 48 G CA 0.110 45.215 45.100 0.007 0.000 0.763 48 G HN 0.348 nan 8.290 nan 0.000 0.549 49 G N 0.839 109.615 108.800 -0.040 0.000 2.448 49 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 49 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 49 G C 1.326 176.166 174.900 -0.100 0.000 1.127 49 G CA 0.474 45.531 45.100 -0.073 0.000 0.766 49 G HN 0.391 nan 8.290 nan 0.000 0.552 50 E N -0.051 120.101 120.200 -0.079 0.000 2.463 50 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 50 E C 0.723 177.253 176.600 -0.115 0.000 1.041 50 E CA -0.316 56.041 56.400 -0.073 0.000 0.879 50 E CB 0.204 29.892 29.700 -0.021 0.000 0.997 50 E HN 0.371 nan 8.360 nan 0.000 0.478 51 L N 2.268 123.360 121.223 -0.218 0.000 2.490 51 L HA 0.008 4.348 4.340 -0.000 0.000 0.274 51 L C 1.189 177.914 176.870 -0.242 0.000 1.201 51 L CA 0.144 54.807 54.840 -0.295 0.000 0.869 51 L CB 0.169 41.882 42.059 -0.576 0.000 1.123 51 L HN 0.020 nan 8.230 nan 0.000 0.484 52 T N -0.131 114.316 114.554 -0.177 0.000 2.816 52 T HA 0.162 4.512 4.350 -0.000 0.000 0.282 52 T C 0.951 175.560 174.700 -0.152 0.000 0.993 52 T CA -0.831 61.188 62.100 -0.135 0.000 0.994 52 T CB 1.182 69.999 68.868 -0.085 0.000 1.025 52 T HN 0.474 nan 8.240 nan 0.000 0.529 53 L N 1.197 122.351 121.223 -0.116 0.000 2.042 53 L HA -0.033 4.306 4.340 -0.000 0.000 0.210 53 L C 2.599 179.417 176.870 -0.087 0.000 1.076 53 L CA 2.213 56.991 54.840 -0.102 0.000 0.749 53 L CB -1.563 40.452 42.059 -0.073 0.000 0.893 53 L HN 0.957 nan 8.230 nan 0.000 0.432 54 T N -0.743 113.769 114.554 -0.070 0.000 2.708 54 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 54 T C 1.832 176.498 174.700 -0.056 0.000 1.037 54 T CA 1.789 63.857 62.100 -0.053 0.000 1.146 54 T CB -0.179 68.665 68.868 -0.041 0.000 0.865 54 T HN 0.492 nan 8.240 nan 0.000 0.435 55 Q N 0.267 120.020 119.800 -0.078 0.000 2.084 55 Q HA -0.004 4.335 4.340 -0.000 0.000 0.202 55 Q C 2.413 178.341 176.000 -0.121 0.000 0.978 55 Q CA 1.119 56.870 55.803 -0.087 0.000 0.844 55 Q CB -0.365 28.299 28.738 -0.124 0.000 0.898 55 Q HN 0.467 nan 8.270 nan 0.000 0.426 56 L N -0.290 120.828 121.223 -0.174 0.000 2.083 56 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 56 L C 2.396 179.233 176.870 -0.056 0.000 1.083 56 L CA 1.083 55.817 54.840 -0.177 0.000 0.752 56 L CB -0.750 41.170 42.059 -0.232 0.000 0.899 56 L HN 0.340 nan 8.230 nan 0.000 0.433 57 G N -0.395 108.381 108.800 -0.040 0.000 2.442 57 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 57 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 57 G C 1.764 176.694 174.900 0.050 0.000 1.141 57 G CA 0.721 45.824 45.100 0.004 0.000 0.763 57 G HN 0.270 nan 8.290 nan 0.000 0.554 58 R N -0.070 120.454 120.500 0.039 0.000 2.090 58 R HA 0.107 4.447 4.340 -0.000 0.000 0.228 58 R C 2.559 178.946 176.300 0.144 0.000 1.110 58 R CA 0.772 56.928 56.100 0.092 0.000 0.973 58 R CB -0.282 30.058 30.300 0.067 0.000 0.869 58 R HN 0.413 nan 8.270 nan 0.000 0.440 59 I N 0.887 121.520 120.570 0.105 0.000 2.163 59 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 59 I C 2.571 178.769 176.117 0.135 0.000 1.085 59 I CA 1.495 62.879 61.300 0.140 0.000 1.347 59 I CB -0.390 37.684 38.000 0.123 0.000 1.044 59 I HN 0.279 nan 8.210 nan 0.000 0.408 60 A N 0.023 122.913 122.820 0.116 0.000 1.902 60 A HA -0.308 4.011 4.320 -0.000 0.000 0.217 60 A C 2.189 179.833 177.584 0.099 0.000 1.181 60 A CA 2.187 54.284 52.037 0.100 0.000 0.623 60 A CB -1.029 18.022 19.000 0.084 0.000 0.818 60 A HN 0.570 nan 8.150 nan 0.000 0.443 61 H N 0.464 119.558 119.070 0.040 0.000 2.290 61 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 61 H C 1.956 177.309 175.328 0.042 0.000 1.087 61 H CA 2.893 58.962 56.048 0.035 0.000 1.291 61 H CB -0.338 29.441 29.762 0.029 0.000 1.369 61 H HN 0.323 nan 8.280 nan 0.000 0.492 62 V N -0.807 119.112 119.914 0.007 0.000 2.759 62 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 62 V C 1.958 178.021 176.094 -0.053 0.000 1.080 62 V CA 1.675 63.944 62.300 -0.052 0.000 1.101 62 V CB -0.703 31.169 31.823 0.083 0.000 0.698 62 V HN 0.386 nan 8.190 nan 0.000 0.477 63 L N 1.439 122.656 121.223 -0.010 0.000 2.611 63 L HA 0.466 4.806 4.340 -0.000 0.000 0.229 63 L C 1.741 178.594 176.870 -0.028 0.000 1.137 63 L CA 0.531 55.370 54.840 -0.001 0.000 0.901 63 L CB -0.645 41.436 42.059 0.037 0.000 1.098 63 L HN 0.605 nan 8.230 nan 0.000 0.456 64 G N 0.652 109.405 108.800 -0.079 0.000 2.273 64 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 64 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 64 G C 0.188 175.074 174.900 -0.024 0.000 1.047 64 G CA 0.753 45.807 45.100 -0.077 0.000 0.869 64 G HN 0.376 nan 8.290 nan 0.000 0.502 65 T N -1.689 112.866 114.554 0.001 0.000 2.612 65 T HA 0.767 5.117 4.350 -0.000 0.000 0.296 65 T C 0.256 174.979 174.700 0.039 0.000 1.148 65 T CA 0.846 62.958 62.100 0.021 0.000 1.077 65 T CB 1.105 69.986 68.868 0.021 0.000 1.591 65 T HN 1.364 nan 8.240 nan 0.000 0.479 66 S N -0.105 115.619 115.700 0.040 0.000 2.621 66 S HA 0.550 5.019 4.470 -0.000 0.000 0.302 66 S C 1.489 176.119 174.600 0.050 0.000 1.093 66 S CA -0.804 57.422 58.200 0.043 0.000 1.017 66 S CB 0.658 63.878 63.200 0.034 0.000 1.077 66 S HN 0.648 nan 8.310 nan 0.000 0.517 67 I N 1.362 121.958 120.570 0.043 0.000 2.264 67 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 67 I C 2.678 178.824 176.117 0.047 0.000 1.111 67 I CA 1.648 62.972 61.300 0.041 0.000 1.382 67 I CB -1.011 36.993 38.000 0.007 0.000 1.060 67 I HN 0.939 nan 8.210 nan 0.000 0.418 68 G N 0.579 109.401 108.800 0.035 0.000 2.442 68 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 68 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 68 G C 1.814 176.739 174.900 0.042 0.000 1.141 68 G CA 0.808 45.929 45.100 0.034 0.000 0.763 68 G HN 0.516 nan 8.290 nan 0.000 0.554 69 A N 0.035 122.881 122.820 0.043 0.000 2.067 69 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 69 A C 2.129 179.743 177.584 0.050 0.000 1.158 69 A CA 0.759 52.819 52.037 0.040 0.000 0.661 69 A CB -0.159 18.860 19.000 0.032 0.000 0.801 69 A HN 0.375 nan 8.150 nan 0.000 0.452 70 L N -0.707 120.566 121.223 0.083 0.000 2.640 70 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 70 L C -0.040 176.952 176.870 0.203 0.000 1.123 70 L CA -0.011 54.906 54.840 0.129 0.000 0.900 70 L CB 0.231 42.418 42.059 0.214 0.000 1.146 70 L HN 0.115 nan 8.230 nan 0.000 0.484 71 T N 0.636 115.269 114.554 0.132 0.000 2.907 71 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 71 T C -2.498 172.245 174.700 0.071 0.000 1.043 71 T CA -1.147 61.024 62.100 0.118 0.000 1.003 71 T CB 2.526 71.435 68.868 0.069 0.000 1.084 71 T HN -0.149 nan 8.240 nan 0.000 0.483 72 P HA 0.345 nan 4.420 nan 0.000 0.274 72 P C -2.460 174.858 177.300 0.030 0.000 1.246 72 P CA -1.256 61.870 63.100 0.042 0.000 0.795 72 P CB -0.578 31.146 31.700 0.041 0.000 1.006 73 P HA 0.058 nan 4.420 nan 0.000 0.272 73 P C 0.761 178.071 177.300 0.017 0.000 1.254 73 P CA -0.211 62.900 63.100 0.020 0.000 0.795 73 P CB 0.133 31.843 31.700 0.018 0.000 1.022 74 A N 0.068 122.897 122.820 0.014 0.000 1.986 74 A HA 0.218 4.537 4.320 -0.000 0.000 0.220 74 A C 1.161 178.752 177.584 0.011 0.000 1.171 74 A CA 1.926 53.970 52.037 0.011 0.000 0.640 74 A CB -1.423 17.583 19.000 0.010 0.000 0.811 74 A HN 1.016 nan 8.150 nan 0.000 0.451 75 G N -2.010 106.797 108.800 0.012 0.000 2.371 75 G HA2 0.134 4.094 3.960 -0.000 0.000 0.663 75 G HA3 0.134 4.094 3.960 -0.000 0.000 0.663 75 G C -1.096 173.810 174.900 0.010 0.000 1.311 75 G CA -0.128 44.979 45.100 0.011 0.000 0.985 75 G HN 0.596 nan 8.290 nan 0.000 0.566 76 N N 0.755 119.460 118.700 0.009 0.000 2.524 76 N HA 0.455 5.195 4.740 -0.000 0.000 0.261 76 N C -0.160 175.354 175.510 0.006 0.000 0.998 76 N CA -0.016 53.038 53.050 0.007 0.000 0.915 76 N CB 1.494 39.985 38.487 0.007 0.000 1.187 76 N HN 0.614 nan 8.380 nan 0.000 0.507 77 D N 2.834 123.237 120.400 0.006 0.000 2.424 77 D HA 0.137 4.776 4.640 -0.000 0.000 0.220 77 D C 0.384 176.686 176.300 0.004 0.000 1.150 77 D CA -0.052 53.951 54.000 0.005 0.000 0.831 77 D CB 0.071 40.874 40.800 0.006 0.000 0.981 77 D HN 0.308 nan 8.370 nan 0.000 0.500 78 L N 0.037 121.262 121.223 0.003 0.000 2.421 78 L HA 0.382 4.721 4.340 -0.000 0.000 0.263 78 L C 0.018 176.888 176.870 0.001 0.000 1.122 78 L CA -0.811 54.029 54.840 0.001 0.000 0.804 78 L CB 0.917 42.976 42.059 -0.000 0.000 1.150 78 L HN -0.143 nan 8.230 nan 0.000 0.457 79 D N 1.262 121.662 120.400 -0.001 0.000 2.472 79 D HA 0.115 4.754 4.640 -0.000 0.000 0.234 79 D C -0.599 175.700 176.300 -0.003 0.000 1.088 79 D CA -0.360 53.640 54.000 -0.001 0.000 0.882 79 D CB 0.336 41.136 40.800 -0.001 0.000 1.037 79 D HN 0.396 nan 8.370 nan 0.000 0.520 80 D N 3.440 123.838 120.400 -0.002 0.000 2.720 80 D HA -0.163 4.476 4.640 -0.000 0.000 0.229 80 D C 1.174 177.471 176.300 -0.005 0.000 1.198 80 D CA 1.645 55.643 54.000 -0.004 0.000 0.639 80 D CB -1.116 39.682 40.800 -0.004 0.000 1.003 80 D HN 0.834 nan 8.370 nan 0.000 0.411 81 G N -2.709 106.088 108.800 -0.005 0.000 2.176 81 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 81 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 81 G C 0.188 175.082 174.900 -0.009 0.000 0.986 81 G CA 0.072 45.167 45.100 -0.007 0.000 0.643 81 G HN 0.726 nan 8.290 nan 0.000 0.522 82 V N 0.839 120.748 119.914 -0.007 0.000 2.876 82 V HA 0.873 4.992 4.120 -0.000 0.000 0.312 82 V C -0.696 175.395 176.094 -0.005 0.000 1.085 82 V CA -0.543 61.751 62.300 -0.009 0.000 0.945 82 V CB 2.158 33.975 31.823 -0.010 0.000 1.017 82 V HN 0.615 nan 8.190 nan 0.000 0.428 83 I N 5.059 125.626 120.570 -0.005 0.000 2.686 83 I HA 0.626 4.796 4.170 -0.000 0.000 0.295 83 I C -1.490 174.627 176.117 -0.001 0.000 1.114 83 I CA -0.596 60.703 61.300 -0.001 0.000 1.038 83 I CB 1.986 39.987 38.000 0.002 0.000 1.238 83 I HN 0.588 nan 8.210 nan 0.000 0.420 84 I N 6.198 126.768 120.570 0.001 0.000 2.569 84 I HA 0.403 4.573 4.170 -0.000 0.000 0.296 84 I C -0.771 175.349 176.117 0.006 0.000 1.028 84 I CA -0.489 60.812 61.300 0.002 0.000 1.082 84 I CB 1.924 39.924 38.000 0.000 0.000 1.264 84 I HN 0.520 nan 8.210 nan 0.000 0.429 85 Q N 6.461 126.266 119.800 0.009 0.000 2.330 85 Q HA 0.453 4.793 4.340 -0.000 0.000 0.269 85 Q C -1.307 174.701 176.000 0.014 0.000 1.022 85 Q CA -0.932 54.879 55.803 0.013 0.000 0.796 85 Q CB 1.684 30.433 28.738 0.017 0.000 1.271 85 Q HN 0.497 nan 8.270 nan 0.000 0.450 86 M N 4.446 124.054 119.600 0.014 0.000 2.241 86 M HA 0.213 4.693 4.480 -0.000 0.000 0.335 86 M C -1.673 174.638 176.300 0.019 0.000 1.122 86 M CA -2.312 52.997 55.300 0.014 0.000 1.164 86 M CB 0.030 32.637 32.600 0.012 0.000 1.459 86 M HN 0.455 nan 8.290 nan 0.000 0.461 87 P HA -0.149 nan 4.420 nan 0.000 0.216 87 P C 0.485 177.800 177.300 0.024 0.000 1.150 87 P CA 1.418 64.532 63.100 0.024 0.000 0.837 87 P CB 0.115 31.828 31.700 0.023 0.000 0.786 88 D N -0.336 120.076 120.400 0.020 0.000 2.348 88 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 88 D C 1.580 177.892 176.300 0.021 0.000 0.970 88 D CA 0.676 54.688 54.000 0.020 0.000 0.889 88 D CB -0.311 40.498 40.800 0.016 0.000 0.912 88 D HN 0.394 nan 8.370 nan 0.000 0.524 89 E N 0.447 120.659 120.200 0.021 0.000 2.427 89 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 89 E C 0.373 176.989 176.600 0.026 0.000 1.028 89 E CA 0.075 56.488 56.400 0.021 0.000 0.864 89 E CB 0.188 29.899 29.700 0.019 0.000 0.813 89 E HN 0.203 nan 8.360 nan 0.000 0.514 90 R N 2.441 122.959 120.500 0.031 0.000 2.458 90 R HA 0.080 4.420 4.340 -0.000 0.000 0.303 90 R C -2.315 174.010 176.300 0.042 0.000 1.013 90 R CA -1.356 54.768 56.100 0.039 0.000 1.026 90 R CB -0.274 30.054 30.300 0.047 0.000 0.948 90 R HN -0.066 nan 8.270 nan 0.000 0.417 91 P HA 0.021 nan 4.420 nan 0.000 0.267 91 P C -0.487 176.852 177.300 0.065 0.000 1.200 91 P CA 0.377 63.505 63.100 0.046 0.000 0.772 91 P CB 0.585 32.310 31.700 0.041 0.000 0.855 92 I N 2.319 122.930 120.570 0.070 0.000 2.534 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 92 I C -0.745 175.436 176.117 0.107 0.000 1.077 92 I CA -0.881 60.474 61.300 0.092 0.000 1.051 92 I CB 1.906 39.948 38.000 0.070 0.000 1.234 92 I HN 0.150 nan 8.210 nan 0.000 0.425 93 L N 7.086 128.410 121.223 0.169 0.000 2.346 93 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 93 L C -0.864 176.153 176.870 0.245 0.000 1.006 93 L CA -0.189 54.769 54.840 0.197 0.000 0.817 93 L CB 1.409 43.594 42.059 0.209 0.000 1.272 93 L HN 0.422 nan 8.230 nan 0.000 0.421 94 K N 3.347 123.852 120.400 0.174 0.000 2.185 94 K HA 0.588 4.908 4.320 -0.000 0.000 0.269 94 K C -0.094 176.626 176.600 0.200 0.000 0.987 94 K CA -0.517 55.850 56.287 0.133 0.000 0.865 94 K CB 1.437 33.985 32.500 0.080 0.000 1.090 94 K HN 0.838 nan 8.250 nan 0.000 0.450 95 G N 1.887 110.815 108.800 0.213 0.000 2.391 95 G HA2 0.320 4.279 3.960 -0.000 0.000 0.305 95 G HA3 0.320 4.279 3.960 -0.000 0.000 0.305 95 G C -0.931 174.121 174.900 0.253 0.000 1.072 95 G CA -0.269 45.019 45.100 0.313 0.000 1.016 95 G HN 0.375 nan 8.290 nan 0.000 0.418 96 V N 4.271 124.300 119.914 0.193 0.000 2.604 96 V HA 0.756 4.876 4.120 -0.000 0.000 0.305 96 V C -0.601 175.573 176.094 0.133 0.000 1.043 96 V CA -1.160 61.250 62.300 0.183 0.000 0.888 96 V CB 1.690 33.584 31.823 0.119 0.000 0.995 96 V HN 0.764 nan 8.190 nan 0.000 0.429 97 R N 4.468 125.076 120.500 0.180 0.000 2.483 97 R HA 0.416 4.756 4.340 -0.000 0.000 0.303 97 R C -0.729 175.652 176.300 0.134 0.000 0.987 97 R CA -0.658 55.481 56.100 0.065 0.000 0.881 97 R CB 1.170 31.369 30.300 -0.169 0.000 1.177 97 R HN 0.844 nan 8.270 nan 0.000 0.451 98 D N 2.502 122.946 120.400 0.073 0.000 2.689 98 D HA -0.216 4.424 4.640 -0.000 0.000 0.237 98 D C -0.719 175.623 176.300 0.069 0.000 1.148 98 D CA 1.294 55.331 54.000 0.063 0.000 0.656 98 D CB -1.228 39.607 40.800 0.059 0.000 1.050 98 D HN 1.003 nan 8.370 nan 0.000 0.426 99 N N -2.285 116.455 118.700 0.066 0.000 2.741 99 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 99 N C -0.824 174.715 175.510 0.049 0.000 1.112 99 N CA 0.884 53.964 53.050 0.050 0.000 0.750 99 N CB -0.508 37.997 38.487 0.030 0.000 1.119 99 N HN 0.218 nan 8.380 nan 0.000 0.561 100 V N 0.454 120.423 119.914 0.092 0.000 2.487 100 V HA 0.290 4.409 4.120 -0.000 0.000 0.298 100 V C -0.151 175.983 176.094 0.067 0.000 1.028 100 V CA -0.832 61.488 62.300 0.034 0.000 0.860 100 V CB 1.852 33.683 31.823 0.013 0.000 0.991 100 V HN 0.033 nan 8.190 nan 0.000 0.427 101 D N 3.038 123.403 120.400 -0.058 0.000 2.308 101 D HA 0.266 4.906 4.640 -0.000 0.000 0.251 101 D C -0.172 175.997 176.300 -0.218 0.000 1.127 101 D CA 0.161 54.146 54.000 -0.026 0.000 0.876 101 D CB 1.838 42.606 40.800 -0.054 0.000 1.176 101 D HN 0.546 nan 8.370 nan 0.000 0.446 102 Y N 0.525 120.723 120.300 -0.171 0.000 2.607 102 Y HA 0.142 4.692 4.550 -0.000 0.000 0.276 102 Y C -0.055 175.346 175.900 -0.833 0.000 1.117 102 Y CA 0.113 57.952 58.100 -0.436 0.000 1.273 102 Y CB 0.481 38.731 38.460 -0.349 0.000 1.282 102 Y HN 0.332 nan 8.280 nan 0.000 0.514 103 Y N -1.219 119.057 120.300 -0.039 0.000 2.524 103 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 103 Y C -0.914 174.747 175.900 -0.399 0.000 1.005 103 Y CA -1.833 56.093 58.100 -0.291 0.000 1.025 103 Y CB 1.804 39.923 38.460 -0.567 0.000 1.275 103 Y HN -0.510 nan 8.280 nan 0.000 0.460 104 V N 2.936 122.706 119.914 -0.240 0.000 2.409 104 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 104 V C -1.284 174.674 176.094 -0.227 0.000 1.020 104 V CA -1.199 60.986 62.300 -0.192 0.000 0.848 104 V CB 0.789 32.577 31.823 -0.059 0.000 0.990 104 V HN 0.608 nan 8.190 nan 0.000 0.430 105 Y N 2.953 123.323 120.300 0.117 0.000 2.404 105 Y HA 0.392 4.941 4.550 -0.000 0.000 0.344 105 Y C 0.742 176.685 175.900 0.072 0.000 0.970 105 Y CA -0.328 57.829 58.100 0.096 0.000 1.180 105 Y CB 0.515 39.019 38.460 0.072 0.000 1.138 105 Y HN 0.584 nan 8.280 nan 0.000 0.510 106 N N 3.326 122.135 118.700 0.182 0.000 2.457 106 N HA 0.304 5.044 4.740 -0.000 0.000 0.250 106 N C -1.308 174.272 175.510 0.117 0.000 0.982 106 N CA -0.513 52.610 53.050 0.122 0.000 0.941 106 N CB 0.613 39.153 38.487 0.089 0.000 1.120 106 N HN 0.500 nan 8.380 nan 0.000 0.505 107 C N 3.904 123.263 119.300 0.098 0.000 2.482 107 C HA 0.323 4.783 4.460 -0.000 0.000 0.378 107 C C 1.000 176.027 174.990 0.062 0.000 1.284 107 C CA -0.743 58.323 59.018 0.079 0.000 1.826 107 C CB -1.298 26.479 27.740 0.062 0.000 2.473 107 C HN 0.596 nan 8.230 nan 0.000 0.562 108 L N 2.917 124.176 121.223 0.061 0.000 2.657 108 L HA 0.480 4.820 4.340 -0.000 0.000 0.240 108 L C 0.717 177.610 176.870 0.038 0.000 1.151 108 L CA -0.679 54.190 54.840 0.050 0.000 0.831 108 L CB -0.110 41.982 42.059 0.055 0.000 1.539 108 L HN 0.337 nan 8.230 nan 0.000 0.511 109 V N 1.029 120.961 119.914 0.031 0.000 2.788 109 V HA 0.032 4.152 4.120 -0.000 0.000 0.307 109 V C 0.192 176.300 176.094 0.023 0.000 1.069 109 V CA 0.553 62.866 62.300 0.022 0.000 1.173 109 V CB 0.265 32.097 31.823 0.015 0.000 0.925 109 V HN 0.600 nan 8.190 nan 0.000 0.492 110 R N 3.195 123.706 120.500 0.018 0.000 2.867 110 R HA 0.693 5.033 4.340 -0.000 0.000 0.268 110 R C -1.016 175.291 176.300 0.013 0.000 1.014 110 R CA -0.651 55.460 56.100 0.017 0.000 0.946 110 R CB 2.224 32.533 30.300 0.016 0.000 1.208 110 R HN 0.712 nan 8.270 nan 0.000 0.477 111 T N -0.376 114.186 114.554 0.013 0.000 2.993 111 T HA 0.222 4.572 4.350 -0.000 0.000 0.312 111 T C 0.092 174.799 174.700 0.011 0.000 1.115 111 T CA -0.668 61.438 62.100 0.011 0.000 1.027 111 T CB 1.579 70.452 68.868 0.009 0.000 1.116 111 T HN 0.557 nan 8.240 nan 0.000 0.464 112 K N 1.705 122.111 120.400 0.010 0.000 2.280 112 K HA 0.047 4.366 4.320 -0.000 0.000 0.202 112 K C 1.994 178.601 176.600 0.011 0.000 1.047 112 K CA 0.714 57.007 56.287 0.010 0.000 0.942 112 K CB 0.107 32.612 32.500 0.009 0.000 0.739 112 K HN 0.321 nan 8.250 nan 0.000 0.457 113 R N -0.066 120.440 120.500 0.011 0.000 2.276 113 R HA 0.056 4.396 4.340 -0.000 0.000 0.203 113 R C 0.289 176.598 176.300 0.015 0.000 1.017 113 R CA 0.500 56.607 56.100 0.011 0.000 1.010 113 R CB 0.351 30.655 30.300 0.008 0.000 0.900 113 R HN 0.028 nan 8.270 nan 0.000 0.469 114 A N 0.777 123.608 122.820 0.018 0.000 3.300 114 A HA 0.408 4.728 4.320 -0.000 0.000 0.300 114 A C -2.203 175.398 177.584 0.028 0.000 1.099 114 A CA -0.975 51.078 52.037 0.027 0.000 0.846 114 A CB 1.062 20.081 19.000 0.031 0.000 1.255 114 A HN -0.121 nan 8.150 nan 0.000 0.519 115 P HA -0.165 nan 4.420 nan 0.000 0.219 115 P C 1.704 179.014 177.300 0.017 0.000 1.146 115 P CA 1.972 65.082 63.100 0.017 0.000 0.808 115 P CB 0.258 31.966 31.700 0.013 0.000 0.779 116 S N -1.309 114.406 115.700 0.025 0.000 2.515 116 S HA -0.032 4.437 4.470 -0.000 0.000 0.231 116 S C 0.830 175.453 174.600 0.038 0.000 0.987 116 S CA -0.084 58.127 58.200 0.019 0.000 0.936 116 S CB -1.135 62.077 63.200 0.020 0.000 0.766 116 S HN 0.017 nan 8.310 nan 0.000 0.528 117 L N 3.009 124.269 121.223 0.062 0.000 2.456 117 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 117 L C -0.956 175.942 176.870 0.047 0.000 1.124 117 L CA 0.152 55.042 54.840 0.083 0.000 0.880 117 L CB 0.600 42.702 42.059 0.072 0.000 1.192 117 L HN 0.120 nan 8.230 nan 0.000 0.463 118 V N 7.686 127.627 119.914 0.044 0.000 2.443 118 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 118 V C -2.328 173.790 176.094 0.041 0.000 1.002 118 V CA -1.011 61.299 62.300 0.017 0.000 0.840 118 V CB 1.190 32.993 31.823 -0.032 0.000 1.042 118 V HN 0.697 nan 8.190 nan 0.000 0.446 119 P HA 0.654 nan 4.420 nan 0.000 0.294 119 P C -1.078 176.273 177.300 0.085 0.000 1.294 119 P CA -0.461 62.691 63.100 0.086 0.000 0.827 119 P CB 1.795 33.545 31.700 0.084 0.000 0.992 120 L N 2.011 123.299 121.223 0.109 0.000 2.422 120 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 120 L C -0.417 176.536 176.870 0.138 0.000 0.984 120 L CA -1.344 53.575 54.840 0.132 0.000 0.819 120 L CB 2.482 44.648 42.059 0.178 0.000 1.330 120 L HN 0.011 nan 8.230 nan 0.000 0.410 121 V N 3.061 123.053 119.914 0.131 0.000 2.383 121 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 121 V C -0.054 176.124 176.094 0.139 0.000 1.036 121 V CA -0.493 61.879 62.300 0.120 0.000 0.889 121 V CB 1.693 33.572 31.823 0.093 0.000 0.985 121 V HN 0.423 nan 8.190 nan 0.000 0.459 122 V N 4.803 124.807 119.914 0.151 0.000 2.347 122 V HA 0.365 4.485 4.120 -0.000 0.000 0.280 122 V C -0.169 176.000 176.094 0.125 0.000 1.021 122 V CA -0.787 61.617 62.300 0.173 0.000 0.847 122 V CB 1.504 33.522 31.823 0.324 0.000 0.990 122 V HN 0.774 nan 8.190 nan 0.000 0.444 123 D N 3.897 124.333 120.400 0.060 0.000 2.295 123 D HA 0.300 4.939 4.640 -0.000 0.000 0.248 123 D C -0.358 175.966 176.300 0.041 0.000 1.154 123 D CA -0.039 53.983 54.000 0.036 0.000 0.857 123 D CB 2.360 43.156 40.800 -0.006 0.000 1.117 123 D HN 0.268 nan 8.370 nan 0.000 0.468 124 V N 4.296 124.249 119.914 0.064 0.000 2.333 124 V HA 0.135 4.255 4.120 -0.000 0.000 0.274 124 V C 1.337 177.368 176.094 -0.105 0.000 1.028 124 V CA -0.341 61.980 62.300 0.034 0.000 0.851 124 V CB 1.188 33.140 31.823 0.215 0.000 1.000 124 V HN 0.460 nan 8.190 nan 0.000 0.456 125 L N 2.622 123.691 121.223 -0.257 0.000 2.513 125 L HA 0.182 4.522 4.340 -0.000 0.000 0.222 125 L C 1.337 178.049 176.870 -0.264 0.000 1.096 125 L CA 0.470 55.169 54.840 -0.235 0.000 0.857 125 L CB 0.304 42.210 42.059 -0.255 0.000 1.026 125 L HN 0.683 nan 8.230 nan 0.000 0.469 126 T N 0.132 114.502 114.554 -0.307 0.000 2.845 126 T HA 0.175 4.525 4.350 -0.000 0.000 0.288 126 T C 0.028 174.674 174.700 -0.090 0.000 0.980 126 T CA -0.591 61.380 62.100 -0.215 0.000 1.071 126 T CB 0.936 69.730 68.868 -0.123 0.000 0.941 126 T HN 0.267 nan 8.240 nan 0.000 0.487 127 D N 3.002 123.366 120.400 -0.060 0.000 2.696 127 D HA 0.134 4.774 4.640 -0.000 0.000 0.269 127 D C -0.162 176.139 176.300 0.001 0.000 1.319 127 D CA -0.509 53.486 54.000 -0.010 0.000 0.826 127 D CB -0.259 40.534 40.800 -0.011 0.000 1.086 127 D HN 0.333 nan 8.370 nan 0.000 0.481 128 N N 1.352 120.053 118.700 0.002 0.000 2.564 128 N HA 0.276 5.016 4.740 -0.000 0.000 0.248 128 N C -2.074 173.435 175.510 -0.002 0.000 0.986 128 N CA -2.136 50.918 53.050 0.006 0.000 0.921 128 N CB 2.152 40.650 38.487 0.019 0.000 1.136 128 N HN -0.216 nan 8.380 nan 0.000 0.509 129 P HA -0.090 nan 4.420 nan 0.000 0.221 129 P C 0.638 177.892 177.300 -0.076 0.000 1.145 129 P CA 0.883 63.892 63.100 -0.151 0.000 0.795 129 P CB 0.406 31.836 31.700 -0.449 0.000 0.775 130 D N -0.607 119.774 120.400 -0.032 0.000 2.221 130 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 130 D C 1.195 177.510 176.300 0.025 0.000 0.982 130 D CA 1.051 55.052 54.000 0.001 0.000 0.857 130 D CB -0.439 40.365 40.800 0.007 0.000 0.934 130 D HN 0.036 nan 8.370 nan 0.000 0.475 131 D N -0.107 120.321 120.400 0.046 0.000 2.347 131 D HA 0.054 4.694 4.640 -0.000 0.000 0.215 131 D C 0.326 176.659 176.300 0.055 0.000 0.976 131 D CA 0.275 54.315 54.000 0.066 0.000 0.884 131 D CB -0.341 40.565 40.800 0.176 0.000 0.915 131 D HN 0.214 nan 8.370 nan 0.000 0.526 132 A N 1.013 123.869 122.820 0.059 0.000 2.522 132 A HA 0.070 4.389 4.320 -0.000 0.000 0.256 132 A C 0.424 178.045 177.584 0.063 0.000 1.086 132 A CA 0.296 52.365 52.037 0.053 0.000 0.763 132 A CB 0.018 19.047 19.000 0.048 0.000 1.024 132 A HN -0.065 nan 8.150 nan 0.000 0.502 133 K N 2.879 123.280 120.400 0.002 0.000 2.425 133 K HA 0.419 4.739 4.320 -0.000 0.000 0.259 133 K C -1.280 175.316 176.600 -0.006 0.000 0.978 133 K CA -0.396 55.906 56.287 0.024 0.000 0.883 133 K CB 0.560 33.036 32.500 -0.039 0.000 1.110 133 K HN 0.573 nan 8.250 nan 0.000 0.436 134 F N 3.650 123.544 119.950 -0.093 0.000 2.578 134 F HA -0.032 4.495 4.527 -0.000 0.000 0.376 134 F C 1.267 176.976 175.800 -0.152 0.000 1.085 134 F CA 0.145 58.078 58.000 -0.110 0.000 1.260 134 F CB 0.217 39.178 39.000 -0.065 0.000 1.095 134 F HN 0.623 nan 8.300 nan 0.000 0.573 135 N N 0.220 118.819 118.700 -0.169 0.000 2.328 135 N HA 0.144 4.884 4.740 -0.000 0.000 0.277 135 N C 0.307 175.774 175.510 -0.073 0.000 1.286 135 N CA 0.005 52.946 53.050 -0.181 0.000 0.949 135 N CB 0.005 38.274 38.487 -0.363 0.000 1.136 135 N HN 0.363 nan 8.380 nan 0.000 0.550 136 S N -3.791 111.861 115.700 -0.081 0.000 2.568 136 S HA 0.476 4.946 4.470 -0.000 0.000 0.232 136 S C 0.622 175.217 174.600 -0.008 0.000 0.975 136 S CA -0.137 58.055 58.200 -0.014 0.000 0.949 136 S CB -1.288 61.907 63.200 -0.008 0.000 0.829 136 S HN 1.241 nan 8.310 nan 0.000 0.479 137 G N 1.373 110.111 108.800 -0.103 0.000 2.712 137 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.686 137 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.686 137 G C -0.984 173.875 174.900 -0.067 0.000 1.181 137 G CA -0.985 44.069 45.100 -0.077 0.000 0.762 137 G HN 0.437 nan 8.290 nan 0.000 0.641 138 H N 0.667 119.773 119.070 0.059 0.000 2.505 138 H HA 0.628 5.183 4.556 -0.000 0.000 0.355 138 H C 1.545 176.836 175.328 -0.061 0.000 1.179 138 H CA 0.099 56.141 56.048 -0.010 0.000 1.343 138 H CB 1.509 31.247 29.762 -0.040 0.000 1.501 138 H HN 0.913 nan 8.280 nan 0.000 0.569 139 A N 2.164 125.040 122.820 0.094 0.000 2.015 139 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 139 A C 1.345 178.836 177.584 -0.155 0.000 1.163 139 A CA 1.371 53.417 52.037 0.015 0.000 0.646 139 A CB -0.252 18.777 19.000 0.049 0.000 0.806 139 A HN 0.692 nan 8.150 nan 0.000 0.448 140 G N -1.486 107.218 108.800 -0.161 0.000 2.816 140 G HA2 0.476 4.436 3.960 -0.000 0.000 0.288 140 G HA3 0.476 4.436 3.960 -0.000 0.000 0.288 140 G C -0.860 173.824 174.900 -0.360 0.000 1.334 140 G CA -0.750 44.196 45.100 -0.257 0.000 0.978 140 G HN 0.135 nan 8.290 nan 0.000 0.493 141 N N 0.033 118.389 118.700 -0.574 0.000 2.424 141 N HA 0.323 5.062 4.740 -0.000 0.000 0.257 141 N C -0.453 174.571 175.510 -0.809 0.000 1.250 141 N CA 0.086 52.686 53.050 -0.750 0.000 0.946 141 N CB 1.567 39.583 38.487 -0.786 0.000 1.175 141 N HN 0.655 nan 8.380 nan 0.000 0.477 142 E N 0.081 119.925 120.200 -0.593 0.000 2.308 142 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 142 E C -1.728 174.915 176.600 0.071 0.000 0.890 142 E CA -0.552 55.745 56.400 -0.171 0.000 0.754 142 E CB 1.356 30.992 29.700 -0.106 0.000 1.207 142 E HN 0.368 nan 8.360 nan 0.000 0.426 143 F N 5.471 125.558 119.950 0.228 0.000 2.458 143 F HA 0.578 5.104 4.527 -0.000 0.000 0.336 143 F C -1.840 174.023 175.800 0.105 0.000 1.114 143 F CA -0.491 57.637 58.000 0.213 0.000 0.987 143 F CB 0.703 39.853 39.000 0.251 0.000 1.130 143 F HN 0.354 nan 8.300 nan 0.000 0.458 144 L N 6.483 127.212 121.223 -0.824 0.000 2.354 144 L HA 0.602 4.941 4.340 -0.000 0.000 0.269 144 L C -1.558 174.836 176.870 -0.794 0.000 1.005 144 L CA -1.042 53.395 54.840 -0.671 0.000 0.819 144 L CB 2.301 44.115 42.059 -0.408 0.000 1.311 144 L HN 0.702 nan 8.230 nan 0.000 0.423 145 F N 1.751 121.343 119.950 -0.596 0.000 2.588 145 F HA 0.545 5.072 4.527 -0.000 0.000 0.318 145 F C -1.061 174.618 175.800 -0.202 0.000 1.155 145 F CA -0.718 57.065 58.000 -0.362 0.000 0.967 145 F CB 1.499 40.390 39.000 -0.183 0.000 1.236 145 F HN 0.018 nan 8.300 nan 0.000 0.455 146 V N 8.134 127.613 119.914 -0.725 0.000 2.408 146 V HA 0.155 4.274 4.120 -0.000 0.000 0.267 146 V C 0.904 176.613 176.094 -0.641 0.000 1.047 146 V CA -0.003 61.980 62.300 -0.528 0.000 0.937 146 V CB 0.973 32.564 31.823 -0.386 0.000 0.999 146 V HN 0.929 nan 8.190 nan 0.000 0.472 147 L N 3.353 124.392 121.223 -0.307 0.000 2.202 147 L HA 0.270 4.610 4.340 -0.000 0.000 0.205 147 L C 0.750 177.554 176.870 -0.110 0.000 1.083 147 L CA 1.016 55.767 54.840 -0.149 0.000 0.790 147 L CB 0.218 42.284 42.059 0.011 0.000 0.942 147 L HN 0.648 nan 8.230 nan 0.000 0.452 148 E N -1.525 118.615 120.200 -0.100 0.000 2.343 148 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 148 E C -0.362 176.198 176.600 -0.067 0.000 0.910 148 E CA -0.122 56.238 56.400 -0.066 0.000 0.757 148 E CB 2.308 31.989 29.700 -0.030 0.000 1.218 148 E HN 0.115 nan 8.360 nan 0.000 0.435 149 G N 1.974 110.741 108.800 -0.054 0.000 2.642 149 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 149 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 149 G C -0.609 174.260 174.900 -0.052 0.000 1.338 149 G CA 0.050 45.126 45.100 -0.040 0.000 0.883 149 G HN 0.627 nan 8.290 nan 0.000 0.570 150 E N -0.762 119.421 120.200 -0.028 0.000 2.256 150 E HA 0.570 4.919 4.350 -0.000 0.000 0.268 150 E C -0.656 175.948 176.600 0.007 0.000 0.877 150 E CA -1.020 55.364 56.400 -0.026 0.000 0.757 150 E CB 1.080 30.773 29.700 -0.012 0.000 1.183 150 E HN 0.440 nan 8.360 nan 0.000 0.418 151 I N 3.304 123.870 120.570 -0.007 0.000 2.412 151 I HA 0.206 4.376 4.170 -0.000 0.000 0.296 151 I C -0.349 175.835 176.117 0.112 0.000 0.987 151 I CA -0.525 60.804 61.300 0.048 0.000 1.180 151 I CB 1.394 39.355 38.000 -0.065 0.000 1.340 151 I HN 0.688 nan 8.210 nan 0.000 0.455 152 H N 6.657 125.795 119.070 0.115 0.000 2.641 152 H HA 0.378 4.934 4.556 -0.000 0.000 0.295 152 H C -0.477 174.976 175.328 0.209 0.000 1.070 152 H CA -0.456 55.675 56.048 0.138 0.000 1.257 152 H CB 1.025 30.863 29.762 0.127 0.000 1.393 152 H HN 0.511 nan 8.280 nan 0.000 0.464 153 M N 5.116 124.937 119.600 0.369 0.000 2.318 153 M HA 0.355 4.835 4.480 -0.000 0.000 0.347 153 M C -1.345 175.264 176.300 0.515 0.000 1.175 153 M CA -0.455 55.092 55.300 0.411 0.000 1.075 153 M CB 0.736 33.491 32.600 0.258 0.000 1.614 153 M HN 0.601 nan 8.290 nan 0.000 0.456 154 K N 4.428 125.090 120.400 0.438 0.000 2.371 154 K HA 0.632 4.952 4.320 -0.000 0.000 0.251 154 K C -1.774 175.077 176.600 0.417 0.000 0.934 154 K CA -0.582 55.931 56.287 0.376 0.000 0.798 154 K CB 2.349 35.020 32.500 0.286 0.000 1.204 154 K HN 0.792 nan 8.250 nan 0.000 0.427 155 W N 0.037 121.492 121.300 0.258 0.000 3.074 155 W HA 0.641 5.301 4.660 -0.000 0.000 0.332 155 W C -0.056 176.704 176.519 0.402 0.000 1.253 155 W CA -0.183 57.328 57.345 0.277 0.000 1.180 155 W CB 0.302 29.845 29.460 0.139 0.000 1.445 155 W HN 0.869 nan 8.180 nan 0.000 0.573 156 G N 1.166 110.293 108.800 0.546 0.000 2.662 156 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 156 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 156 G C -0.930 174.077 174.900 0.177 0.000 1.212 156 G CA 0.232 45.496 45.100 0.274 0.000 0.968 156 G HN 1.024 nan 8.290 nan 0.000 0.576 157 D N 1.913 122.298 120.400 -0.026 0.000 2.336 157 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 157 D C 1.831 177.855 176.300 -0.459 0.000 1.213 157 D CA 0.351 54.250 54.000 -0.167 0.000 0.870 157 D CB 1.018 41.744 40.800 -0.124 0.000 1.076 157 D HN 0.712 nan 8.370 nan 0.000 0.483 158 K N 3.178 123.098 120.400 -0.799 0.000 2.218 158 K HA -0.236 4.084 4.320 -0.000 0.000 0.205 158 K C 1.090 177.311 176.600 -0.631 0.000 1.046 158 K CA 1.543 57.013 56.287 -1.361 0.000 0.933 158 K CB -0.112 31.740 32.500 -1.080 0.000 0.728 158 K HN 0.561 nan 8.250 nan 0.000 0.454 159 E N 0.323 120.304 120.200 -0.366 0.000 2.474 159 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 159 E C -0.126 176.372 176.600 -0.170 0.000 1.041 159 E CA 0.279 56.548 56.400 -0.217 0.000 0.874 159 E CB 0.103 29.713 29.700 -0.150 0.000 0.914 159 E HN 0.357 nan 8.360 nan 0.000 0.498 160 N N 1.478 120.062 118.700 -0.193 0.000 2.620 160 N HA 0.158 4.898 4.740 -0.000 0.000 0.277 160 N C -2.788 172.630 175.510 -0.153 0.000 1.726 160 N CA -1.043 51.924 53.050 -0.139 0.000 0.840 160 N CB 1.325 39.746 38.487 -0.109 0.000 1.379 160 N HN 0.116 nan 8.380 nan 0.000 0.506 161 P HA 0.085 nan 4.420 nan 0.000 0.272 161 P C -0.534 176.614 177.300 -0.252 0.000 1.223 161 P CA -0.025 63.005 63.100 -0.118 0.000 0.784 161 P CB 0.986 32.767 31.700 0.135 0.000 0.923 162 K N 2.115 122.168 120.400 -0.578 0.000 2.185 162 K HA 0.296 4.616 4.320 -0.000 0.000 0.271 162 K C 0.334 176.376 176.600 -0.929 0.000 1.013 162 K CA -0.094 55.610 56.287 -0.970 0.000 0.943 162 K CB 0.980 32.359 32.500 -1.868 0.000 0.998 162 K HN 0.526 nan 8.250 nan 0.000 0.468 163 E N 0.228 120.131 120.200 -0.494 0.000 2.340 163 E HA 0.669 5.019 4.350 -0.000 0.000 0.273 163 E C -1.357 175.325 176.600 0.137 0.000 0.891 163 E CA -1.064 55.320 56.400 -0.026 0.000 0.757 163 E CB 2.326 32.100 29.700 0.123 0.000 1.231 163 E HN 0.604 nan 8.360 nan 0.000 0.439 164 A N 2.143 125.107 122.820 0.239 0.000 2.589 164 A HA 0.564 4.884 4.320 -0.000 0.000 0.296 164 A C -1.594 175.968 177.584 -0.036 0.000 1.062 164 A CA -0.703 51.414 52.037 0.135 0.000 0.686 164 A CB 0.976 20.149 19.000 0.289 0.000 1.282 164 A HN 0.493 nan 8.150 nan 0.000 0.404 165 L N 1.805 122.971 121.223 -0.094 0.000 2.275 165 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 165 L C -0.858 175.981 176.870 -0.052 0.000 1.046 165 L CA -0.323 54.454 54.840 -0.106 0.000 0.805 165 L CB 1.092 43.086 42.059 -0.108 0.000 1.193 165 L HN 0.575 nan 8.230 nan 0.000 0.426 166 L N 5.789 126.980 121.223 -0.054 0.000 2.316 166 L HA 0.485 4.824 4.340 -0.000 0.000 0.280 166 L C -2.185 174.632 176.870 -0.088 0.000 1.006 166 L CA -1.928 52.866 54.840 -0.077 0.000 0.836 166 L CB 1.421 43.412 42.059 -0.113 0.000 1.221 166 L HN 0.349 nan 8.230 nan 0.000 0.418 167 P HA 0.083 nan 4.420 nan 0.000 0.274 167 P C -0.221 176.997 177.300 -0.137 0.000 1.246 167 P CA -0.334 62.715 63.100 -0.086 0.000 0.795 167 P CB 0.434 32.097 31.700 -0.062 0.000 1.006 168 T N 0.966 115.439 114.554 -0.135 0.000 2.849 168 T HA 0.264 4.613 4.350 -0.000 0.000 0.289 168 T C 1.425 175.986 174.700 -0.231 0.000 1.010 168 T CA 1.730 63.713 62.100 -0.194 0.000 1.161 168 T CB -0.780 68.011 68.868 -0.127 0.000 0.989 168 T HN 0.842 nan 8.240 nan 0.000 0.523 169 G N 1.927 110.458 108.800 -0.448 0.000 2.213 169 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.236 169 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.236 169 G C 0.347 175.096 174.900 -0.251 0.000 0.991 169 G CA -0.036 44.822 45.100 -0.404 0.000 0.629 169 G HN 1.199 nan 8.290 nan 0.000 0.517 170 A N 0.200 122.874 122.820 -0.243 0.000 2.466 170 A HA 0.692 5.012 4.320 -0.000 0.000 0.238 170 A C 0.859 178.376 177.584 -0.112 0.000 1.074 170 A CA 1.304 53.266 52.037 -0.125 0.000 0.774 170 A CB 0.348 19.272 19.000 -0.126 0.000 1.015 170 A HN 2.041 nan 8.150 nan 0.000 0.498 171 S N 0.967 116.675 115.700 0.012 0.000 2.599 171 S HA 0.824 5.294 4.470 -0.000 0.000 0.287 171 S C -0.558 174.016 174.600 -0.044 0.000 1.105 171 S CA -0.667 57.550 58.200 0.027 0.000 0.899 171 S CB 1.589 64.965 63.200 0.293 0.000 1.100 171 S HN 1.124 nan 8.310 nan 0.000 0.482 172 M N 2.141 121.663 119.600 -0.131 0.000 2.465 172 M HA 0.619 5.099 4.480 -0.000 0.000 0.284 172 M C -2.422 173.877 176.300 -0.000 0.000 1.212 172 M CA -0.739 54.502 55.300 -0.098 0.000 0.910 172 M CB 2.018 34.487 32.600 -0.219 0.000 1.725 172 M HN 0.883 nan 8.290 nan 0.000 0.477 173 F N 4.489 124.387 119.950 -0.086 0.000 2.482 173 F HA 0.782 5.309 4.527 -0.000 0.000 0.331 173 F C -1.786 173.923 175.800 -0.152 0.000 1.115 173 F CA -0.547 57.442 58.000 -0.019 0.000 0.955 173 F CB 1.470 40.510 39.000 0.065 0.000 1.136 173 F HN 0.248 nan 8.300 nan 0.000 0.452 174 V N 5.691 125.095 119.914 -0.850 0.000 2.407 174 V HA 0.263 4.382 4.120 -0.000 0.000 0.291 174 V C -0.156 175.322 176.094 -1.027 0.000 1.018 174 V CA -0.920 60.913 62.300 -0.778 0.000 0.842 174 V CB 1.319 32.722 31.823 -0.698 0.000 0.996 174 V HN 0.838 nan 8.190 nan 0.000 0.426 175 E N 3.606 123.403 120.200 -0.671 0.000 2.404 175 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 175 E C 0.399 176.826 176.600 -0.289 0.000 1.074 175 E CA -0.440 55.722 56.400 -0.396 0.000 0.917 175 E CB 0.716 30.442 29.700 0.044 0.000 0.965 175 E HN 0.860 nan 8.360 nan 0.000 0.433 176 E N 2.861 122.890 120.200 -0.286 0.000 2.534 176 E HA -0.205 4.145 4.350 -0.000 0.000 0.264 176 E C -0.431 175.985 176.600 -0.306 0.000 0.981 176 E CA 0.809 56.972 56.400 -0.395 0.000 0.948 176 E CB 0.005 29.352 29.700 -0.590 0.000 0.934 176 E HN 0.860 nan 8.360 nan 0.000 0.459 177 H N -1.549 117.526 119.070 0.009 0.000 3.641 177 H HA -0.162 4.394 4.556 -0.000 0.000 0.193 177 H C -0.410 174.943 175.328 0.042 0.000 1.013 177 H CA 0.497 56.558 56.048 0.021 0.000 1.212 177 H CB -1.470 28.307 29.762 0.026 0.000 1.089 177 H HN 0.323 nan 8.280 nan 0.000 0.339 178 V N 2.964 122.952 119.914 0.123 0.000 2.439 178 V HA 0.154 4.274 4.120 -0.000 0.000 0.271 178 V C -1.786 174.454 176.094 0.243 0.000 1.040 178 V CA -1.103 61.299 62.300 0.170 0.000 1.002 178 V CB 0.753 32.648 31.823 0.120 0.000 1.000 178 V HN -0.006 nan 8.190 nan 0.000 0.477 179 P HA 0.257 nan 4.420 nan 0.000 0.271 179 P C -0.641 176.837 177.300 0.298 0.000 1.216 179 P CA 0.280 63.518 63.100 0.230 0.000 0.776 179 P CB 0.459 32.368 31.700 0.349 0.000 0.881 180 H N 0.125 119.092 119.070 -0.173 0.000 2.981 180 H HA 0.871 5.426 4.556 -0.000 0.000 0.327 180 H C -1.788 173.140 175.328 -0.667 0.000 1.342 180 H CA -1.340 54.467 56.048 -0.401 0.000 1.123 180 H CB 1.038 30.759 29.762 -0.069 0.000 1.851 180 H HN 0.524 nan 8.280 nan 0.000 0.531 181 A N 0.634 123.139 122.820 -0.526 0.000 2.608 181 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 181 A C -1.996 175.550 177.584 -0.064 0.000 1.066 181 A CA -0.557 51.208 52.037 -0.452 0.000 0.676 181 A CB 1.629 20.290 19.000 -0.565 0.000 1.277 181 A HN 0.782 nan 8.150 nan 0.000 0.413 182 F N -1.438 118.531 119.950 0.031 0.000 2.645 182 F HA 0.922 5.449 4.527 -0.000 0.000 0.310 182 F C -0.247 175.697 175.800 0.241 0.000 1.102 182 F CA -0.634 57.451 58.000 0.141 0.000 0.952 182 F CB 1.354 40.443 39.000 0.147 0.000 1.326 182 F HN 0.557 nan 8.300 nan 0.000 0.456 183 T N 0.235 115.050 114.554 0.434 0.000 2.831 183 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 183 T C -0.383 174.495 174.700 0.296 0.000 1.070 183 T CA -0.460 61.829 62.100 0.315 0.000 1.010 183 T CB 1.603 70.557 68.868 0.143 0.000 1.264 183 T HN 0.961 nan 8.240 nan 0.000 0.532 184 A N 0.626 123.548 122.820 0.171 0.000 2.366 184 A HA 0.698 5.018 4.320 -0.000 0.000 0.249 184 A C 0.677 178.343 177.584 0.136 0.000 1.084 184 A CA -0.240 51.871 52.037 0.124 0.000 0.794 184 A CB -0.481 18.552 19.000 0.054 0.000 1.034 184 A HN 1.125 nan 8.150 nan 0.000 0.491 185 A N 0.972 123.869 122.820 0.129 0.000 2.483 185 A HA 0.416 4.736 4.320 -0.000 0.000 0.238 185 A C 0.649 178.298 177.584 0.107 0.000 1.070 185 A CA 0.026 52.156 52.037 0.155 0.000 0.770 185 A CB -0.184 18.875 19.000 0.098 0.000 1.008 185 A HN 0.910 nan 8.150 nan 0.000 0.497 186 K N 1.356 121.830 120.400 0.123 0.000 2.504 186 K HA 0.246 4.566 4.320 -0.000 0.000 0.278 186 K C 1.281 177.907 176.600 0.043 0.000 1.025 186 K CA 1.665 57.993 56.287 0.069 0.000 1.093 186 K CB -0.561 31.983 32.500 0.073 0.000 0.873 186 K HN 1.862 nan 8.250 nan 0.000 0.483 187 G N 2.843 111.657 108.800 0.022 0.000 2.175 187 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.265 187 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.265 187 G C 0.663 175.566 174.900 0.006 0.000 0.979 187 G CA 1.088 46.193 45.100 0.009 0.000 0.663 187 G HN 0.903 nan 8.290 nan 0.000 0.533 188 T N -1.730 112.831 114.554 0.012 0.000 3.107 188 T HA 0.505 4.855 4.350 -0.000 0.000 0.249 188 T C 2.071 176.768 174.700 -0.005 0.000 1.096 188 T CA 1.193 63.297 62.100 0.006 0.000 1.012 188 T CB 0.409 69.285 68.868 0.015 0.000 0.977 188 T HN 2.309 nan 8.240 nan 0.000 0.527 189 G N 2.128 110.920 108.800 -0.013 0.000 2.539 189 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.256 189 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.256 189 G C 0.103 174.987 174.900 -0.027 0.000 1.233 189 G CA -0.064 45.020 45.100 -0.027 0.000 0.936 189 G HN 1.430 nan 8.290 nan 0.000 0.571 190 S N -0.152 115.529 115.700 -0.031 0.000 2.669 190 S HA 0.915 5.385 4.470 -0.000 0.000 0.270 190 S C 0.305 174.898 174.600 -0.012 0.000 1.225 190 S CA 0.898 59.079 58.200 -0.031 0.000 0.991 190 S CB 1.742 64.918 63.200 -0.041 0.000 0.987 190 S HN 2.535 nan 8.310 nan 0.000 0.552 191 A N 0.422 123.243 122.820 0.001 0.000 2.564 191 A HA 0.865 5.185 4.320 -0.000 0.000 0.288 191 A C -0.993 176.598 177.584 0.012 0.000 1.164 191 A CA -0.944 51.095 52.037 0.003 0.000 0.712 191 A CB 1.535 20.544 19.000 0.015 0.000 1.303 191 A HN 0.918 nan 8.150 nan 0.000 0.418 192 K N 0.066 120.461 120.400 -0.008 0.000 2.525 192 K HA 0.614 4.933 4.320 -0.000 0.000 0.254 192 K C -2.025 174.553 176.600 -0.035 0.000 0.934 192 K CA -0.566 55.724 56.287 0.004 0.000 0.802 192 K CB 1.562 34.066 32.500 0.007 0.000 1.295 192 K HN 0.901 nan 8.250 nan 0.000 0.433 193 L N 1.146 122.359 121.223 -0.017 0.000 2.359 193 L HA 0.677 5.016 4.340 -0.000 0.000 0.256 193 L C -1.077 175.804 176.870 0.019 0.000 1.026 193 L CA -0.856 53.943 54.840 -0.067 0.000 0.828 193 L CB 1.036 42.968 42.059 -0.212 0.000 1.406 193 L HN 0.513 nan 8.230 nan 0.000 0.413 194 I N 1.350 121.950 120.570 0.049 0.000 2.359 194 I HA 0.787 4.957 4.170 -0.000 0.000 0.294 194 I C -0.072 176.071 176.117 0.044 0.000 0.987 194 I CA -0.637 60.725 61.300 0.104 0.000 1.225 194 I CB 1.815 39.929 38.000 0.190 0.000 1.366 194 I HN 0.896 nan 8.210 nan 0.000 0.466 195 A N 6.263 129.134 122.820 0.084 0.000 2.330 195 A HA 0.757 5.077 4.320 -0.000 0.000 0.313 195 A C -0.935 176.731 177.584 0.137 0.000 1.124 195 A CA -0.476 51.605 52.037 0.073 0.000 0.774 195 A CB 1.328 20.392 19.000 0.106 0.000 1.198 195 A HN 0.431 nan 8.150 nan 0.000 0.465 196 V N 3.613 123.656 119.914 0.214 0.000 2.325 196 V HA 0.224 4.343 4.120 -0.000 0.000 0.280 196 V C -0.010 176.269 176.094 0.309 0.000 1.016 196 V CA -0.671 61.792 62.300 0.272 0.000 0.818 196 V CB 0.825 32.864 31.823 0.361 0.000 1.019 196 V HN 0.942 nan 8.190 nan 0.000 0.434 197 N N 4.135 122.918 118.700 0.138 0.000 2.520 197 N HA 0.693 5.432 4.740 -0.000 0.000 0.273 197 N C -0.614 174.996 175.510 0.167 0.000 1.155 197 N CA -0.101 52.961 53.050 0.019 0.000 0.967 197 N CB 0.767 39.154 38.487 -0.166 0.000 1.092 197 N HN 0.647 nan 8.380 nan 0.000 0.457 198 F N 0.000 119.941 119.950 -0.015 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 198 F CA 0.000 58.001 58.000 0.001 0.000 1.383 198 F CB 0.000 39.012 39.000 0.020 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574