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 3jwn_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADVTITVNGK VVAKPcTVST TNATVDLGDL YSFSLMSAGA ASAWHDVALE DATA SEQUENCE LTNcPVGTSR VTASFSGAAD STGYYKNQGT AQNIQLELQD DSGNTLNTGA DATA SEQUENCE TKTVQVDDSS QSAHFPLQVR ALTVNGGATQ GTIQAVISIT YTYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N -0.706 119.694 120.400 -0.000 0.000 2.183 2 D HA 0.204 4.844 4.640 0.000 0.000 0.205 2 D C 0.606 176.906 176.300 -0.000 0.000 0.962 2 D CA 1.753 55.753 54.000 -0.000 0.000 0.849 2 D CB 0.115 40.915 40.800 -0.000 0.000 0.978 2 D HN 0.354 nan 8.370 nan 0.000 0.488 3 V N 0.107 120.021 119.914 -0.000 0.000 2.823 3 V HA 0.415 4.535 4.120 0.000 0.000 0.312 3 V C -0.167 175.927 176.094 -0.000 0.000 1.072 3 V CA -0.747 61.553 62.300 -0.000 0.000 0.937 3 V CB 2.379 34.202 31.823 -0.000 0.000 1.013 3 V HN -0.183 nan 8.190 nan 0.000 0.430 4 T N 4.648 119.202 114.554 -0.000 0.000 2.809 4 T HA 0.605 4.955 4.350 0.000 0.000 0.296 4 T C -0.316 174.383 174.700 -0.000 0.000 1.015 4 T CA -0.072 62.028 62.100 -0.000 0.000 0.954 4 T CB 0.504 69.372 68.868 0.000 0.000 0.950 4 T HN 0.400 nan 8.240 nan 0.000 0.450 5 I N 3.095 123.665 120.570 -0.000 0.000 2.315 5 I HA 0.275 4.445 4.170 0.000 0.000 0.291 5 I C 0.423 176.540 176.117 -0.000 0.000 1.006 5 I CA -0.468 60.832 61.300 -0.000 0.000 1.265 5 I CB 1.209 39.209 38.000 -0.000 0.000 1.387 5 I HN 0.440 nan 8.210 nan 0.000 0.475 6 T N 6.156 120.710 114.554 -0.000 0.000 2.770 6 T HA 0.360 4.710 4.350 0.000 0.000 0.297 6 T C -0.111 174.589 174.700 0.000 0.000 0.997 6 T CA -0.383 61.718 62.100 0.000 0.000 0.949 6 T CB 1.151 70.019 68.868 0.000 0.000 0.941 6 T HN 0.174 nan 8.240 nan 0.000 0.457 7 V N 5.655 125.569 119.914 0.000 0.000 2.394 7 V HA 0.432 4.552 4.120 0.000 0.000 0.282 7 V C 0.051 176.145 176.094 0.000 0.000 1.031 7 V CA -0.916 61.383 62.300 -0.000 0.000 0.881 7 V CB 1.193 33.016 31.823 -0.000 0.000 0.982 7 V HN 0.745 nan 8.190 nan 0.000 0.451 8 N N 2.930 121.630 118.700 0.000 0.000 2.319 8 N HA 0.851 5.591 4.740 0.000 0.000 0.305 8 N C -0.023 175.487 175.510 0.000 0.000 1.103 8 N CA -0.115 52.936 53.050 0.001 0.000 0.815 8 N CB 2.449 40.937 38.487 0.001 0.000 1.288 8 N HN 0.932 nan 8.380 nan 0.000 0.493 9 G N -0.015 108.786 108.800 0.001 0.000 2.466 9 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 9 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 9 G C -1.868 173.033 174.900 0.001 0.000 1.460 9 G CA -0.775 44.325 45.100 0.001 0.000 0.791 9 G HN 0.565 nan 8.290 nan 0.000 0.505 10 K N -0.690 119.711 120.400 0.002 0.000 2.502 10 K HA 0.733 5.053 4.320 0.000 0.000 0.257 10 K C -1.367 175.235 176.600 0.002 0.000 0.938 10 K CA -0.930 55.359 56.287 0.003 0.000 0.819 10 K CB 2.706 35.209 32.500 0.004 0.000 1.333 10 K HN 0.332 nan 8.250 nan 0.000 0.434 11 V N 2.595 122.511 119.914 0.003 0.000 2.406 11 V HA 0.226 4.346 4.120 0.000 0.000 0.272 11 V C -0.337 175.761 176.094 0.006 0.000 1.043 11 V CA -0.612 61.690 62.300 0.003 0.000 0.915 11 V CB 1.153 32.979 31.823 0.004 0.000 0.988 11 V HN 0.556 nan 8.190 nan 0.000 0.466 12 V N 4.031 123.948 119.914 0.005 0.000 2.581 12 V HA 0.731 4.851 4.120 0.000 0.000 0.303 12 V C 0.506 176.605 176.094 0.008 0.000 1.041 12 V CA -0.841 61.464 62.300 0.009 0.000 0.907 12 V CB 1.762 33.589 31.823 0.006 0.000 0.994 12 V HN 0.937 nan 8.190 nan 0.000 0.442 13 A N 4.396 127.229 122.820 0.022 0.000 2.401 13 A HA 0.653 4.973 4.320 0.000 0.000 0.259 13 A C -0.008 177.578 177.584 0.003 0.000 1.103 13 A CA -0.170 51.885 52.037 0.030 0.000 0.789 13 A CB 0.227 19.273 19.000 0.077 0.000 1.035 13 A HN 0.869 nan 8.150 nan 0.000 0.491 14 K N 2.287 122.652 120.400 -0.058 0.000 2.435 14 K HA 0.531 4.851 4.320 0.000 0.000 0.251 14 K C -2.898 173.462 176.600 -0.399 0.000 0.954 14 K CA -2.010 54.185 56.287 -0.152 0.000 0.820 14 K CB 2.208 34.638 32.500 -0.116 0.000 1.292 14 K HN 0.462 nan 8.250 nan 0.000 0.436 15 P HA 0.035 nan 4.420 nan 0.000 0.268 15 P C -0.335 176.554 177.300 -0.685 0.000 1.205 15 P CA -0.285 62.076 63.100 -1.232 0.000 0.771 15 P CB 0.413 31.723 31.700 -0.649 0.000 0.858 16 c N 1.515 119.738 118.600 -0.628 0.000 2.517 16 c HA 0.364 4.934 4.570 0.000 0.000 0.357 16 c C 0.951 174.978 174.090 -0.105 0.000 1.485 16 c CA -0.165 56.048 56.329 -0.194 0.000 2.148 16 c CB -0.043 42.453 42.510 -0.024 0.000 2.019 16 c HN 0.489 nan 8.230 nan 0.000 0.576 17 T N 1.512 116.035 114.554 -0.052 0.000 2.728 17 T HA 0.291 4.641 4.350 0.000 0.000 0.296 17 T C -0.201 174.493 174.700 -0.011 0.000 0.940 17 T CA -0.096 61.989 62.100 -0.024 0.000 1.013 17 T CB 0.443 69.300 68.868 -0.019 0.000 0.912 17 T HN 0.405 nan 8.240 nan 0.000 0.484 18 V N 4.807 124.728 119.914 0.012 0.000 2.397 18 V HA 0.043 4.163 4.120 0.000 0.000 0.262 18 V C 1.350 177.460 176.094 0.027 0.000 1.047 18 V CA 0.256 62.568 62.300 0.020 0.000 1.003 18 V CB 0.252 32.137 31.823 0.104 0.000 1.037 18 V HN 0.987 nan 8.190 nan 0.000 0.480 19 S N 3.478 119.187 115.700 0.014 0.000 2.329 19 S HA -0.077 4.393 4.470 0.000 0.000 0.215 19 S C 1.311 175.929 174.600 0.030 0.000 1.031 19 S CA 1.371 59.583 58.200 0.019 0.000 0.985 19 S CB -0.086 63.123 63.200 0.014 0.000 0.917 19 S HN 0.924 nan 8.310 nan 0.000 0.441 20 T N 1.584 116.161 114.554 0.037 0.000 2.855 20 T HA 0.284 4.634 4.350 0.000 0.000 0.290 20 T C 0.743 175.478 174.700 0.058 0.000 0.941 20 T CA -0.322 61.804 62.100 0.042 0.000 1.030 20 T CB 0.718 69.610 68.868 0.040 0.000 0.935 20 T HN 0.122 nan 8.240 nan 0.000 0.564 21 T N 2.727 117.309 114.554 0.046 0.000 2.732 21 T HA 0.004 4.354 4.350 0.000 0.000 0.261 21 T C 0.731 175.448 174.700 0.028 0.000 1.040 21 T CA 0.714 62.841 62.100 0.044 0.000 1.145 21 T CB -0.085 68.802 68.868 0.031 0.000 0.866 21 T HN 0.586 nan 8.240 nan 0.000 0.427 22 N N 1.637 120.349 118.700 0.020 0.000 2.623 22 N HA 0.568 5.308 4.740 0.000 0.000 0.256 22 N C -1.002 174.516 175.510 0.013 0.000 1.045 22 N CA -0.261 52.795 53.050 0.010 0.000 0.863 22 N CB 1.473 39.964 38.487 0.006 0.000 1.182 22 N HN 0.324 nan 8.380 nan 0.000 0.523 23 A N 1.244 124.073 122.820 0.014 0.000 2.407 23 A HA 0.532 4.852 4.320 0.000 0.000 0.248 23 A C 0.296 177.887 177.584 0.011 0.000 1.082 23 A CA 0.243 52.291 52.037 0.019 0.000 0.785 23 A CB 0.400 19.416 19.000 0.026 0.000 1.020 23 A HN 0.367 nan 8.150 nan 0.000 0.489 24 T N 1.675 116.240 114.554 0.017 0.000 2.840 24 T HA 0.512 4.862 4.350 0.000 0.000 0.287 24 T C -0.910 173.802 174.700 0.019 0.000 0.991 24 T CA -0.223 61.883 62.100 0.010 0.000 0.964 24 T CB 1.011 69.885 68.868 0.011 0.000 0.954 24 T HN 0.473 nan 8.240 nan 0.000 0.438 25 V N 3.729 123.644 119.914 0.001 0.000 2.409 25 V HA 0.450 4.570 4.120 0.000 0.000 0.291 25 V C -0.475 175.585 176.094 -0.055 0.000 1.020 25 V CA -0.877 61.421 62.300 -0.003 0.000 0.848 25 V CB 1.797 33.615 31.823 -0.008 0.000 0.990 25 V HN 0.763 nan 8.190 nan 0.000 0.430 26 D N 3.859 124.227 120.400 -0.054 0.000 2.454 26 D HA 0.388 5.028 4.640 0.000 0.000 0.225 26 D C 0.847 177.000 176.300 -0.244 0.000 1.081 26 D CA -0.250 53.693 54.000 -0.094 0.000 0.864 26 D CB 1.549 42.336 40.800 -0.023 0.000 1.040 26 D HN 0.411 nan 8.370 nan 0.000 0.517 27 L N 2.790 123.813 121.223 -0.334 0.000 2.201 27 L HA 0.127 4.467 4.340 0.000 0.000 0.212 27 L C 1.698 178.425 176.870 -0.240 0.000 1.105 27 L CA 0.770 55.325 54.840 -0.476 0.000 0.775 27 L CB -0.682 41.181 42.059 -0.328 0.000 0.913 27 L HN 0.685 nan 8.230 nan 0.000 0.440 28 G N -0.075 108.637 108.800 -0.147 0.000 2.488 28 G HA2 -0.227 3.733 3.960 0.000 0.000 0.237 28 G HA3 -0.227 3.733 3.960 0.000 0.000 0.237 28 G C -0.837 173.979 174.900 -0.140 0.000 1.209 28 G CA -0.319 44.726 45.100 -0.092 0.000 0.929 28 G HN 0.164 nan 8.290 nan 0.000 0.578 29 D N 1.472 121.766 120.400 -0.177 0.000 2.317 29 D HA 0.591 5.231 4.640 0.000 0.000 0.234 29 D C 0.599 176.538 176.300 -0.602 0.000 1.112 29 D CA 0.017 53.817 54.000 -0.333 0.000 0.840 29 D CB 1.073 41.701 40.800 -0.287 0.000 1.078 29 D HN 0.505 nan 8.370 nan 0.000 0.486 30 L N 1.981 122.888 121.223 -0.527 0.000 2.352 30 L HA 0.469 4.809 4.340 0.000 0.000 0.269 30 L C -0.492 176.033 176.870 -0.576 0.000 1.034 30 L CA -1.029 53.506 54.840 -0.509 0.000 0.806 30 L CB 0.926 42.841 42.059 -0.239 0.000 1.244 30 L HN 0.279 nan 8.230 nan 0.000 0.447 31 Y N -0.557 119.753 120.300 0.016 0.000 2.376 31 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 31 Y C 1.222 177.164 175.900 0.070 0.000 0.965 31 Y CA -0.708 57.422 58.100 0.051 0.000 1.078 31 Y CB 2.111 40.605 38.460 0.057 0.000 1.193 31 Y HN 0.593 nan 8.280 nan 0.000 0.452 32 S N 1.785 117.646 115.700 0.269 0.000 2.387 32 S HA -0.208 4.262 4.470 0.000 0.000 0.230 32 S C 1.362 176.003 174.600 0.068 0.000 1.035 32 S CA 1.581 59.866 58.200 0.142 0.000 1.014 32 S CB -0.264 63.039 63.200 0.172 0.000 0.836 32 S HN 0.669 nan 8.310 nan 0.000 0.466 33 F N 1.182 121.168 119.950 0.060 0.000 2.780 33 F HA 0.157 4.684 4.527 -0.000 0.000 0.299 33 F C 2.161 177.978 175.800 0.030 0.000 1.146 33 F CA 0.123 58.141 58.000 0.031 0.000 1.428 33 F CB 0.064 39.072 39.000 0.014 0.000 1.115 33 F HN 0.074 nan 8.300 nan 0.000 0.583 34 S N -0.195 115.612 115.700 0.178 0.000 2.575 34 S HA 0.242 4.712 4.470 0.000 0.000 0.215 34 S C 0.968 175.586 174.600 0.029 0.000 0.966 34 S CA 0.208 58.468 58.200 0.100 0.000 0.911 34 S CB 0.070 63.346 63.200 0.128 0.000 0.780 34 S HN 0.207 nan 8.310 nan 0.000 0.514 35 L N 0.806 122.028 121.223 -0.001 0.000 3.186 35 L HA 0.403 4.743 4.340 0.000 0.000 0.292 35 L C 0.852 177.670 176.870 -0.087 0.000 1.303 35 L CA 0.060 54.871 54.840 -0.048 0.000 0.940 35 L CB 0.035 42.063 42.059 -0.051 0.000 1.358 35 L HN 0.259 nan 8.230 nan 0.000 0.581 36 M N -1.264 118.275 119.600 -0.101 0.000 2.429 36 M HA 0.094 4.574 4.480 0.000 0.000 0.265 36 M C 1.015 177.260 176.300 -0.092 0.000 1.120 36 M CA 0.464 55.682 55.300 -0.136 0.000 1.173 36 M CB 0.336 32.826 32.600 -0.183 0.000 1.343 36 M HN 0.188 nan 8.290 nan 0.000 0.464 37 S N 1.618 117.278 115.700 -0.066 0.000 2.568 37 S HA 0.304 4.774 4.470 0.000 0.000 0.282 37 S C 0.092 174.660 174.600 -0.052 0.000 1.338 37 S CA -0.668 57.502 58.200 -0.050 0.000 1.045 37 S CB 0.777 63.956 63.200 -0.036 0.000 0.873 37 S HN 0.366 nan 8.310 nan 0.000 0.516 38 A N 2.063 124.857 122.820 -0.043 0.000 2.444 38 A HA 0.522 4.842 4.320 0.000 0.000 0.287 38 A C 1.370 178.930 177.584 -0.040 0.000 1.195 38 A CA 0.160 52.173 52.037 -0.041 0.000 0.858 38 A CB -1.255 17.728 19.000 -0.029 0.000 1.117 38 A HN 1.587 nan 8.150 nan 0.000 0.521 39 G N 0.958 109.724 108.800 -0.057 0.000 2.205 39 G HA2 0.226 4.186 3.960 0.000 0.000 0.180 39 G HA3 0.226 4.186 3.960 0.000 0.000 0.180 39 G C 0.452 175.306 174.900 -0.078 0.000 1.004 39 G CA 0.000 45.063 45.100 -0.063 0.000 0.670 39 G HN 1.923 nan 8.290 nan 0.000 0.496 40 A N -0.044 122.729 122.820 -0.079 0.000 2.407 40 A HA 0.959 5.279 4.320 0.000 0.000 0.248 40 A C 0.652 178.162 177.584 -0.125 0.000 1.082 40 A CA 1.222 53.208 52.037 -0.084 0.000 0.785 40 A CB 0.851 19.811 19.000 -0.066 0.000 1.020 40 A HN 2.202 nan 8.150 nan 0.000 0.489 41 A N 0.903 123.639 122.820 -0.141 0.000 2.609 41 A HA 0.741 5.061 4.320 0.000 0.000 0.291 41 A C 0.167 177.631 177.584 -0.200 0.000 1.096 41 A CA 0.073 51.985 52.037 -0.209 0.000 0.684 41 A CB 0.444 19.266 19.000 -0.297 0.000 1.282 41 A HN 2.099 nan 8.150 nan 0.000 0.412 42 S N 0.613 116.173 115.700 -0.233 0.000 2.641 42 S HA 0.702 5.172 4.470 0.000 0.000 0.261 42 S C 0.694 175.158 174.600 -0.226 0.000 1.257 42 S CA 0.109 58.202 58.200 -0.179 0.000 0.983 42 S CB 0.721 63.827 63.200 -0.157 0.000 0.990 42 S HN 2.228 nan 8.310 nan 0.000 0.572 43 A N -0.188 122.579 122.820 -0.089 0.000 2.386 43 A HA 0.401 4.721 4.320 0.000 0.000 0.248 43 A C -0.339 177.245 177.584 -0.000 0.000 1.082 43 A CA -0.674 51.334 52.037 -0.049 0.000 0.789 43 A CB -0.418 18.604 19.000 0.037 0.000 1.025 43 A HN 0.784 nan 8.150 nan 0.000 0.490 44 W N -0.224 121.125 121.300 0.081 0.000 2.190 44 W HA 0.421 5.081 4.660 0.000 0.000 0.330 44 W C -0.059 176.509 176.519 0.081 0.000 1.299 44 W CA 0.663 58.066 57.345 0.098 0.000 1.215 44 W CB 0.520 30.004 29.460 0.041 0.000 1.147 44 W HN 0.643 nan 8.180 nan 0.000 0.563 45 H N 1.739 120.993 119.070 0.306 0.000 2.708 45 H HA 0.168 4.724 4.556 0.000 0.000 0.320 45 H C -0.617 174.808 175.328 0.161 0.000 0.991 45 H CA -0.755 55.397 56.048 0.173 0.000 1.243 45 H CB 0.663 30.486 29.762 0.101 0.000 1.446 45 H HN 0.175 nan 8.280 nan 0.000 0.502 46 D N 2.368 122.867 120.400 0.164 0.000 2.450 46 D HA 0.149 4.789 4.640 0.000 0.000 0.247 46 D C -0.253 176.123 176.300 0.126 0.000 1.162 46 D CA 0.248 54.320 54.000 0.121 0.000 0.879 46 D CB 1.298 42.144 40.800 0.077 0.000 1.163 46 D HN 0.170 nan 8.370 nan 0.000 0.472 47 V N 1.234 121.216 119.914 0.114 0.000 2.638 47 V HA 0.681 4.801 4.120 0.000 0.000 0.306 47 V C -1.277 174.868 176.094 0.085 0.000 1.052 47 V CA -0.614 61.743 62.300 0.095 0.000 0.885 47 V CB 1.744 33.620 31.823 0.087 0.000 0.999 47 V HN 0.609 nan 8.190 nan 0.000 0.424 48 A N 7.247 130.101 122.820 0.057 0.000 2.318 48 A HA 0.850 5.170 4.320 0.000 0.000 0.317 48 A C -1.047 176.519 177.584 -0.030 0.000 1.159 48 A CA -0.594 51.436 52.037 -0.012 0.000 0.799 48 A CB 1.034 20.003 19.000 -0.051 0.000 1.194 48 A HN 0.884 nan 8.150 nan 0.000 0.479 49 L N 2.653 123.880 121.223 0.007 0.000 2.275 49 L HA 0.449 4.789 4.340 0.000 0.000 0.288 49 L C -0.226 176.661 176.870 0.027 0.000 1.046 49 L CA -0.350 54.532 54.840 0.068 0.000 0.805 49 L CB 1.266 43.413 42.059 0.147 0.000 1.193 49 L HN 0.602 nan 8.230 nan 0.000 0.426 50 E N 4.971 125.174 120.200 0.006 0.000 2.199 50 E HA 0.536 4.886 4.350 0.000 0.000 0.265 50 E C -1.202 175.390 176.600 -0.014 0.000 0.882 50 E CA -0.689 55.699 56.400 -0.020 0.000 0.759 50 E CB 2.694 32.382 29.700 -0.020 0.000 1.148 50 E HN 0.284 nan 8.360 nan 0.000 0.412 51 L N 2.002 123.210 121.223 -0.026 0.000 2.341 51 L HA 0.482 4.822 4.340 0.000 0.000 0.278 51 L C 0.547 177.408 176.870 -0.015 0.000 1.005 51 L CA -0.427 54.383 54.840 -0.051 0.000 0.818 51 L CB 1.775 43.772 42.059 -0.104 0.000 1.259 51 L HN 0.540 nan 8.230 nan 0.000 0.418 52 T N -1.814 112.733 114.554 -0.012 0.000 2.858 52 T HA 0.498 4.848 4.350 0.000 0.000 0.285 52 T C -0.009 174.682 174.700 -0.014 0.000 1.052 52 T CA -0.881 61.216 62.100 -0.005 0.000 1.009 52 T CB 1.251 70.120 68.868 0.001 0.000 1.241 52 T HN 0.452 nan 8.240 nan 0.000 0.542 53 N N -0.807 117.885 118.700 -0.013 0.000 2.714 53 N HA -0.142 4.598 4.740 0.000 0.000 0.253 53 N C -0.595 174.895 175.510 -0.034 0.000 1.024 53 N CA 0.196 53.233 53.050 -0.021 0.000 0.726 53 N CB -2.139 36.334 38.487 -0.023 0.000 0.908 53 N HN 0.770 nan 8.380 nan 0.000 0.542 54 c N 1.322 119.907 118.600 -0.026 0.000 2.482 54 c HA 0.237 4.807 4.570 0.000 0.000 0.378 54 c C -1.422 172.647 174.090 -0.036 0.000 1.284 54 c CA -1.126 55.184 56.329 -0.032 0.000 1.826 54 c CB 0.149 42.658 42.510 -0.002 0.000 2.473 54 c HN 0.306 nan 8.230 nan 0.000 0.562 55 P HA 0.047 nan 4.420 nan 0.000 0.265 55 P C -0.296 176.987 177.300 -0.028 0.000 1.193 55 P CA 0.102 63.174 63.100 -0.047 0.000 0.765 55 P CB 0.271 31.931 31.700 -0.067 0.000 0.823 56 V N 3.604 123.506 119.914 -0.020 0.000 2.509 56 V HA 0.236 4.356 4.120 0.000 0.000 0.297 56 V C 1.649 177.737 176.094 -0.010 0.000 1.014 56 V CA 2.179 64.472 62.300 -0.012 0.000 1.127 56 V CB -0.377 31.439 31.823 -0.011 0.000 0.925 56 V HN 1.061 nan 8.190 nan 0.000 0.480 57 G N 4.220 113.018 108.800 -0.003 0.000 2.541 57 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 57 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 57 G C 0.321 175.229 174.900 0.013 0.000 1.026 57 G CA -0.051 45.050 45.100 0.002 0.000 0.687 57 G HN 0.682 nan 8.290 nan 0.000 0.492 58 T N 2.185 116.747 114.554 0.014 0.000 2.743 58 T HA 0.533 4.883 4.350 0.000 0.000 0.293 58 T C 1.232 175.955 174.700 0.039 0.000 0.945 58 T CA 0.606 62.731 62.100 0.042 0.000 1.030 58 T CB 1.482 70.381 68.868 0.051 0.000 0.912 58 T HN 0.846 nan 8.240 nan 0.000 0.483 59 S N 3.173 118.898 115.700 0.042 0.000 2.549 59 S HA 0.282 4.752 4.470 0.000 0.000 0.225 59 S C 0.574 175.188 174.600 0.023 0.000 1.039 59 S CA -0.587 57.627 58.200 0.025 0.000 0.942 59 S CB 0.490 63.700 63.200 0.016 0.000 0.881 59 S HN 0.560 nan 8.310 nan 0.000 0.503 60 R N 0.759 121.284 120.500 0.042 0.000 2.574 60 R HA 0.683 5.023 4.340 0.000 0.000 0.288 60 R C -1.926 174.405 176.300 0.052 0.000 1.004 60 R CA -0.573 55.544 56.100 0.029 0.000 0.895 60 R CB 2.466 32.781 30.300 0.024 0.000 1.191 60 R HN 0.068 nan 8.270 nan 0.000 0.444 61 V N 2.000 121.929 119.914 0.026 0.000 2.417 61 V HA 0.385 4.505 4.120 0.000 0.000 0.291 61 V C -0.104 176.063 176.094 0.122 0.000 1.024 61 V CA -0.565 61.749 62.300 0.022 0.000 0.861 61 V CB 1.949 33.791 31.823 0.033 0.000 0.985 61 V HN 0.730 nan 8.190 nan 0.000 0.436 62 T N 4.649 119.241 114.554 0.063 0.000 2.772 62 T HA 0.633 4.983 4.350 0.000 0.000 0.288 62 T C 0.120 174.859 174.700 0.065 0.000 0.994 62 T CA -0.180 61.991 62.100 0.118 0.000 0.951 62 T CB 1.234 70.124 68.868 0.037 0.000 0.933 62 T HN 0.898 nan 8.240 nan 0.000 0.447 63 A N 3.139 125.997 122.820 0.064 0.000 2.309 63 A HA 0.705 5.025 4.320 0.000 0.000 0.298 63 A C 0.269 177.551 177.584 -0.503 0.000 1.165 63 A CA -0.554 51.240 52.037 -0.404 0.000 0.821 63 A CB 0.591 19.021 19.000 -0.950 0.000 1.102 63 A HN 0.658 nan 8.150 nan 0.000 0.500 64 S N 1.207 116.555 115.700 -0.588 0.000 2.449 64 S HA 0.632 5.102 4.470 0.000 0.000 0.310 64 S C -0.928 173.361 174.600 -0.518 0.000 1.096 64 S CA -0.160 57.806 58.200 -0.389 0.000 1.095 64 S CB 0.241 63.315 63.200 -0.210 0.000 1.007 64 S HN 0.459 nan 8.310 nan 0.000 0.474 65 F N 1.880 121.776 119.950 -0.090 0.000 2.404 65 F HA 0.600 5.127 4.527 -0.000 0.000 0.339 65 F C 0.885 176.692 175.800 0.012 0.000 1.105 65 F CA -0.353 57.617 58.000 -0.050 0.000 1.087 65 F CB 1.567 40.577 39.000 0.017 0.000 1.143 65 F HN 0.411 nan 8.300 nan 0.000 0.491 66 S N 1.567 117.380 115.700 0.188 0.000 2.575 66 S HA 0.874 5.344 4.470 0.000 0.000 0.278 66 S C -0.614 174.108 174.600 0.203 0.000 1.139 66 S CA -0.329 57.955 58.200 0.140 0.000 0.954 66 S CB 1.324 64.540 63.200 0.026 0.000 1.054 66 S HN 1.108 nan 8.310 nan 0.000 0.483 67 G N 1.592 110.547 108.800 0.258 0.000 2.519 67 G HA2 0.597 4.557 3.960 0.000 0.000 0.292 67 G HA3 0.597 4.557 3.960 0.000 0.000 0.292 67 G C -1.026 174.009 174.900 0.225 0.000 1.507 67 G CA -0.127 45.156 45.100 0.305 0.000 0.806 67 G HN 1.086 nan 8.290 nan 0.000 0.523 68 A N -0.037 122.891 122.820 0.180 0.000 2.444 68 A HA 0.740 5.060 4.320 0.000 0.000 0.273 68 A C 0.906 178.545 177.584 0.092 0.000 1.136 68 A CA 0.856 52.953 52.037 0.100 0.000 0.799 68 A CB -0.088 18.957 19.000 0.074 0.000 1.081 68 A HN 2.130 nan 8.150 nan 0.000 0.509 69 A N 2.898 125.717 122.820 -0.003 0.000 2.263 69 A HA 0.804 5.124 4.320 0.000 0.000 0.318 69 A C -0.002 177.568 177.584 -0.024 0.000 1.111 69 A CA 0.007 52.003 52.037 -0.067 0.000 0.901 69 A CB 0.683 19.581 19.000 -0.171 0.000 1.280 69 A HN 0.962 nan 8.150 nan 0.000 0.503 70 D N -2.672 117.714 120.400 -0.024 0.000 2.801 70 D HA 0.366 5.006 4.640 0.000 0.000 0.277 70 D C 0.884 177.175 176.300 -0.014 0.000 1.125 70 D CA 0.345 54.342 54.000 -0.005 0.000 1.102 70 D CB 0.103 40.914 40.800 0.019 0.000 1.400 70 D HN 0.373 nan 8.370 nan 0.000 0.601 71 S N -1.593 114.106 115.700 -0.002 0.000 2.447 71 S HA -0.163 4.307 4.470 0.000 0.000 0.233 71 S C 1.738 176.340 174.600 0.003 0.000 1.006 71 S CA 1.494 59.691 58.200 -0.005 0.000 0.957 71 S CB -1.390 61.810 63.200 -0.000 0.000 0.773 71 S HN 0.708 nan 8.310 nan 0.000 0.507 72 T N -2.526 112.049 114.554 0.034 0.000 3.055 72 T HA 0.430 4.780 4.350 0.000 0.000 0.265 72 T C 1.816 176.527 174.700 0.017 0.000 1.111 72 T CA 1.020 63.173 62.100 0.089 0.000 1.118 72 T CB -0.503 68.490 68.868 0.207 0.000 0.909 72 T HN 1.040 nan 8.240 nan 0.000 0.501 73 G N 0.172 108.925 108.800 -0.079 0.000 2.308 73 G HA2 -0.218 3.742 3.960 0.000 0.000 0.221 73 G HA3 -0.218 3.742 3.960 0.000 0.000 0.221 73 G C 0.047 174.727 174.900 -0.366 0.000 1.032 73 G CA -0.085 44.862 45.100 -0.256 0.000 0.623 73 G HN 0.594 nan 8.290 nan 0.000 0.506 74 Y N 0.143 120.367 120.300 -0.127 0.000 2.240 74 Y HA 0.577 5.127 4.550 -0.000 0.000 0.341 74 Y C 1.030 176.829 175.900 -0.169 0.000 1.326 74 Y CA -0.472 57.543 58.100 -0.142 0.000 1.569 74 Y CB 0.182 38.632 38.460 -0.017 0.000 1.426 74 Y HN 0.179 nan 8.280 nan 0.000 0.587 75 Y N 0.867 121.268 120.300 0.168 0.000 2.442 75 Y HA 0.102 4.652 4.550 -0.000 0.000 0.330 75 Y C 0.553 176.489 175.900 0.060 0.000 1.129 75 Y CA -0.403 57.745 58.100 0.080 0.000 1.365 75 Y CB 0.299 38.797 38.460 0.062 0.000 1.233 75 Y HN 0.304 nan 8.280 nan 0.000 0.529 76 K N 2.788 123.286 120.400 0.162 0.000 2.401 76 K HA -0.002 4.318 4.320 0.000 0.000 0.278 76 K C -0.161 176.489 176.600 0.083 0.000 1.018 76 K CA -0.428 55.916 56.287 0.094 0.000 0.981 76 K CB 0.347 32.883 32.500 0.060 0.000 0.933 76 K HN 0.643 nan 8.250 nan 0.000 0.477 77 N N 3.171 121.900 118.700 0.048 0.000 2.420 77 N HA -0.018 4.722 4.740 0.000 0.000 0.262 77 N C 0.243 175.764 175.510 0.018 0.000 1.144 77 N CA 0.125 53.190 53.050 0.025 0.000 0.952 77 N CB 1.030 39.519 38.487 0.004 0.000 1.081 77 N HN 0.488 nan 8.380 nan 0.000 0.480 78 Q N 1.887 121.696 119.800 0.015 0.000 2.432 78 Q HA 0.132 4.472 4.340 0.000 0.000 0.205 78 Q C 0.903 176.903 176.000 0.000 0.000 0.945 78 Q CA 0.166 55.974 55.803 0.009 0.000 0.924 78 Q CB -0.121 28.623 28.738 0.009 0.000 1.016 78 Q HN 0.693 nan 8.270 nan 0.000 0.503 79 G N 0.697 109.493 108.800 -0.005 0.000 2.611 79 G HA2 0.159 4.119 3.960 0.000 0.000 0.273 79 G HA3 0.159 4.119 3.960 0.000 0.000 0.273 79 G C 0.988 175.883 174.900 -0.009 0.000 1.305 79 G CA 0.471 45.564 45.100 -0.011 0.000 1.010 79 G HN 0.259 nan 8.290 nan 0.000 0.509 80 T N -2.456 112.091 114.554 -0.011 0.000 3.009 80 T HA 0.308 4.658 4.350 0.000 0.000 0.258 80 T C 1.472 176.166 174.700 -0.011 0.000 1.063 80 T CA 0.809 62.904 62.100 -0.009 0.000 1.139 80 T CB -0.263 68.601 68.868 -0.007 0.000 0.890 80 T HN 0.945 nan 8.240 nan 0.000 0.471 81 A N 2.192 125.002 122.820 -0.016 0.000 2.537 81 A HA 0.348 4.668 4.320 0.000 0.000 0.260 81 A C 0.206 177.777 177.584 -0.021 0.000 1.082 81 A CA -0.249 51.776 52.037 -0.020 0.000 0.765 81 A CB -0.290 18.692 19.000 -0.030 0.000 1.019 81 A HN 0.635 nan 8.150 nan 0.000 0.507 82 Q N 1.332 121.121 119.800 -0.019 0.000 2.199 82 Q HA 0.386 4.726 4.340 0.000 0.000 0.232 82 Q C 0.220 176.204 176.000 -0.028 0.000 0.969 82 Q CA -0.430 55.361 55.803 -0.019 0.000 0.925 82 Q CB 0.449 29.178 28.738 -0.016 0.000 1.198 82 Q HN 0.762 nan 8.270 nan 0.000 0.494 83 N N -0.139 118.546 118.700 -0.026 0.000 2.738 83 N HA -0.203 4.537 4.740 0.000 0.000 0.249 83 N C -1.580 173.904 175.510 -0.044 0.000 1.047 83 N CA 0.822 53.852 53.050 -0.033 0.000 0.707 83 N CB -1.014 37.450 38.487 -0.040 0.000 0.937 83 N HN 0.549 nan 8.380 nan 0.000 0.545 84 I N -0.485 120.061 120.570 -0.039 0.000 2.827 84 I HA 0.341 4.511 4.170 0.000 0.000 0.298 84 I C -1.115 174.980 176.117 -0.037 0.000 1.235 84 I CA -0.575 60.692 61.300 -0.054 0.000 1.021 84 I CB 1.668 39.632 38.000 -0.060 0.000 1.259 84 I HN -0.034 nan 8.210 nan 0.000 0.427 85 Q N 5.459 125.226 119.800 -0.056 0.000 2.501 85 Q HA 0.607 4.947 4.340 0.000 0.000 0.288 85 Q C -1.729 174.255 176.000 -0.026 0.000 1.051 85 Q CA -0.647 55.150 55.803 -0.010 0.000 0.788 85 Q CB 2.478 31.230 28.738 0.023 0.000 1.469 85 Q HN 0.345 nan 8.270 nan 0.000 0.416 86 L N 1.252 122.523 121.223 0.079 0.000 2.309 86 L HA 0.539 4.879 4.340 0.000 0.000 0.282 86 L C -0.354 176.666 176.870 0.251 0.000 1.036 86 L CA -0.225 54.670 54.840 0.092 0.000 0.806 86 L CB 1.297 43.404 42.059 0.080 0.000 1.220 86 L HN 0.792 nan 8.230 nan 0.000 0.429 87 E N 2.960 123.263 120.200 0.173 0.000 2.191 87 E HA 0.442 4.792 4.350 0.000 0.000 0.263 87 E C -1.633 175.185 176.600 0.362 0.000 0.881 87 E CA -0.762 55.848 56.400 0.350 0.000 0.757 87 E CB 2.104 31.910 29.700 0.176 0.000 1.147 87 E HN 0.389 nan 8.360 nan 0.000 0.414 88 L N 3.765 125.202 121.223 0.358 0.000 2.309 88 L HA 0.450 4.790 4.340 0.000 0.000 0.282 88 L C -0.991 175.950 176.870 0.119 0.000 1.036 88 L CA 0.042 54.990 54.840 0.181 0.000 0.806 88 L CB 1.426 43.474 42.059 -0.019 0.000 1.220 88 L HN 0.678 nan 8.230 nan 0.000 0.429 89 Q N 1.669 121.482 119.800 0.021 0.000 2.501 89 Q HA 0.363 4.703 4.340 0.000 0.000 0.288 89 Q C -1.444 174.466 176.000 -0.151 0.000 1.051 89 Q CA -0.948 54.790 55.803 -0.107 0.000 0.788 89 Q CB 2.448 31.038 28.738 -0.246 0.000 1.469 89 Q HN 0.792 nan 8.270 nan 0.000 0.416 90 D N -0.642 119.685 120.400 -0.121 0.000 2.451 90 D HA 0.055 4.695 4.640 0.000 0.000 0.259 90 D C -0.167 176.056 176.300 -0.128 0.000 1.201 90 D CA -0.211 53.752 54.000 -0.061 0.000 1.028 90 D CB 0.523 41.331 40.800 0.013 0.000 1.095 90 D HN 0.313 nan 8.370 nan 0.000 0.539 91 D N -1.416 118.939 120.400 -0.075 0.000 2.336 91 D HA 0.068 4.708 4.640 0.000 0.000 0.229 91 D C 0.562 176.803 176.300 -0.098 0.000 1.061 91 D CA 0.349 54.282 54.000 -0.112 0.000 0.875 91 D CB 0.030 40.795 40.800 -0.058 0.000 0.904 91 D HN 0.209 nan 8.370 nan 0.000 0.525 92 S N -1.019 114.636 115.700 -0.075 0.000 2.539 92 S HA 0.326 4.796 4.470 0.000 0.000 0.221 92 S C 1.459 176.021 174.600 -0.063 0.000 0.987 92 S CA 0.167 58.334 58.200 -0.056 0.000 0.929 92 S CB 1.054 64.239 63.200 -0.025 0.000 0.832 92 S HN 0.339 nan 8.310 nan 0.000 0.492 93 G N 2.711 111.449 108.800 -0.103 0.000 2.142 93 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 93 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 93 G C -0.592 174.283 174.900 -0.041 0.000 1.015 93 G CA -0.627 44.419 45.100 -0.090 0.000 0.716 93 G HN 0.420 nan 8.290 nan 0.000 0.508 94 N N 0.889 119.563 118.700 -0.043 0.000 2.425 94 N HA 0.429 5.169 4.740 0.000 0.000 0.268 94 N C -0.046 175.452 175.510 -0.019 0.000 0.991 94 N CA -0.103 52.937 53.050 -0.016 0.000 0.931 94 N CB 1.399 39.882 38.487 -0.006 0.000 1.130 94 N HN 0.099 nan 8.380 nan 0.000 0.493 95 T N 2.544 117.103 114.554 0.009 0.000 2.769 95 T HA 0.175 4.525 4.350 0.000 0.000 0.293 95 T C 0.985 175.666 174.700 -0.031 0.000 0.931 95 T CA -0.064 62.053 62.100 0.029 0.000 1.139 95 T CB 0.025 68.924 68.868 0.053 0.000 0.881 95 T HN 0.213 nan 8.240 nan 0.000 0.532 96 L N 4.900 126.083 121.223 -0.068 0.000 2.657 96 L HA 0.285 4.625 4.340 0.000 0.000 0.239 96 L C 0.701 177.557 176.870 -0.025 0.000 1.215 96 L CA -0.772 53.965 54.840 -0.173 0.000 1.161 96 L CB -0.409 41.296 42.059 -0.591 0.000 1.436 96 L HN 0.478 nan 8.230 nan 0.000 0.414 97 N N 0.336 119.002 118.700 -0.057 0.000 2.317 97 N HA 0.020 4.760 4.740 0.000 0.000 0.245 97 N C 0.493 175.931 175.510 -0.119 0.000 1.294 97 N CA -0.047 52.867 53.050 -0.227 0.000 0.924 97 N CB 0.484 38.753 38.487 -0.363 0.000 1.186 97 N HN 0.146 nan 8.380 nan 0.000 0.495 98 T N -0.563 113.799 114.554 -0.320 0.000 2.933 98 T HA 0.252 4.602 4.350 0.000 0.000 0.306 98 T C 1.217 175.915 174.700 -0.004 0.000 1.045 98 T CA 1.364 63.441 62.100 -0.038 0.000 1.143 98 T CB -0.502 68.311 68.868 -0.092 0.000 1.003 98 T HN 0.656 nan 8.240 nan 0.000 0.540 99 G N 2.630 111.472 108.800 0.070 0.000 2.199 99 G HA2 -0.101 3.859 3.960 0.000 0.000 0.254 99 G HA3 -0.101 3.859 3.960 0.000 0.000 0.254 99 G C 0.359 175.300 174.900 0.068 0.000 0.982 99 G CA 0.144 45.270 45.100 0.044 0.000 0.632 99 G HN 1.278 nan 8.290 nan 0.000 0.529 100 A N -0.069 122.819 122.820 0.115 0.000 2.313 100 A HA 0.853 5.173 4.320 0.000 0.000 0.261 100 A C 0.749 178.486 177.584 0.254 0.000 1.090 100 A CA 1.235 53.353 52.037 0.136 0.000 0.807 100 A CB 0.568 19.622 19.000 0.089 0.000 1.055 100 A HN 1.900 nan 8.150 nan 0.000 0.492 101 T N -1.240 113.444 114.554 0.218 0.000 2.896 101 T HA 0.718 5.068 4.350 0.000 0.000 0.297 101 T C -0.853 174.008 174.700 0.269 0.000 1.108 101 T CA -0.854 61.380 62.100 0.224 0.000 1.004 101 T CB 1.671 70.599 68.868 0.099 0.000 1.159 101 T HN 0.783 nan 8.240 nan 0.000 0.499 102 K N 0.747 121.334 120.400 0.313 0.000 2.525 102 K HA 0.573 4.893 4.320 0.000 0.000 0.254 102 K C -1.511 175.311 176.600 0.371 0.000 0.934 102 K CA -0.546 55.954 56.287 0.354 0.000 0.802 102 K CB 2.292 35.102 32.500 0.515 0.000 1.295 102 K HN 0.823 nan 8.250 nan 0.000 0.433 103 T N 2.649 117.343 114.554 0.233 0.000 2.807 103 T HA 0.472 4.822 4.350 0.000 0.000 0.279 103 T C -0.655 174.067 174.700 0.036 0.000 0.993 103 T CA -0.722 61.468 62.100 0.150 0.000 0.970 103 T CB 1.257 70.175 68.868 0.084 0.000 0.950 103 T HN 0.418 nan 8.240 nan 0.000 0.441 104 V N 0.892 120.748 119.914 -0.096 0.000 3.001 104 V HA 0.643 4.763 4.120 0.000 0.000 0.314 104 V C -0.662 175.351 176.094 -0.136 0.000 1.099 104 V CA -1.189 60.988 62.300 -0.206 0.000 0.989 104 V CB 2.011 33.525 31.823 -0.515 0.000 1.040 104 V HN 0.655 nan 8.190 nan 0.000 0.434 105 Q N 1.426 121.162 119.800 -0.107 0.000 2.279 105 Q HA 0.433 4.773 4.340 0.000 0.000 0.256 105 Q C -0.510 175.448 176.000 -0.069 0.000 0.937 105 Q CA -0.304 55.460 55.803 -0.065 0.000 0.933 105 Q CB 1.850 30.560 28.738 -0.047 0.000 1.189 105 Q HN 0.754 nan 8.270 nan 0.000 0.417 106 V N 3.204 123.094 119.914 -0.041 0.000 2.585 106 V HA -0.109 4.011 4.120 0.000 0.000 0.296 106 V C 0.377 176.457 176.094 -0.025 0.000 1.035 106 V CA 0.030 62.314 62.300 -0.028 0.000 1.084 106 V CB 0.676 32.497 31.823 -0.002 0.000 0.953 106 V HN 0.673 nan 8.190 nan 0.000 0.483 107 D N 3.319 123.705 120.400 -0.024 0.000 2.339 107 D HA 0.075 4.715 4.640 0.000 0.000 0.256 107 D C 0.793 177.085 176.300 -0.013 0.000 1.214 107 D CA -0.138 53.850 54.000 -0.020 0.000 0.877 107 D CB 1.058 41.846 40.800 -0.020 0.000 1.111 107 D HN 0.599 nan 8.370 nan 0.000 0.478 108 D N 1.654 122.047 120.400 -0.013 0.000 2.194 108 D HA -0.149 4.491 4.640 0.000 0.000 0.204 108 D C 1.727 178.022 176.300 -0.009 0.000 0.964 108 D CA 1.153 55.147 54.000 -0.009 0.000 0.846 108 D CB 0.179 40.974 40.800 -0.009 0.000 0.962 108 D HN 0.408 nan 8.370 nan 0.000 0.490 109 S N -0.860 114.834 115.700 -0.010 0.000 2.419 109 S HA -0.138 4.332 4.470 0.000 0.000 0.233 109 S C 1.938 176.533 174.600 -0.007 0.000 1.016 109 S CA 1.340 59.535 58.200 -0.009 0.000 0.974 109 S CB -0.358 62.836 63.200 -0.010 0.000 0.786 109 S HN 0.277 nan 8.310 nan 0.000 0.492 110 S N -0.160 115.536 115.700 -0.006 0.000 2.526 110 S HA 0.198 4.668 4.470 0.000 0.000 0.220 110 S C 0.314 174.913 174.600 -0.003 0.000 1.017 110 S CA -0.246 57.953 58.200 -0.003 0.000 0.930 110 S CB -0.241 62.960 63.200 0.001 0.000 0.856 110 S HN 0.362 nan 8.310 nan 0.000 0.497 111 Q N 1.177 120.974 119.800 -0.005 0.000 2.470 111 Q HA -0.139 4.201 4.340 0.000 0.000 0.294 111 Q C -0.511 175.486 176.000 -0.004 0.000 1.356 111 Q CA 1.010 56.809 55.803 -0.006 0.000 0.805 111 Q CB -2.835 25.898 28.738 -0.009 0.000 1.157 111 Q HN 0.923 nan 8.270 nan 0.000 0.431 112 S N -2.297 113.402 115.700 -0.001 0.000 2.537 112 S HA 0.884 5.354 4.470 0.000 0.000 0.270 112 S C -0.710 173.890 174.600 -0.001 0.000 1.142 112 S CA -0.395 57.807 58.200 0.003 0.000 0.870 112 S CB 2.656 65.865 63.200 0.013 0.000 1.112 112 S HN 0.635 nan 8.310 nan 0.000 0.466 113 A N 1.764 124.579 122.820 -0.009 0.000 2.337 113 A HA 0.825 5.145 4.320 0.000 0.000 0.331 113 A C -0.832 176.743 177.584 -0.016 0.000 1.137 113 A CA -0.551 51.455 52.037 -0.051 0.000 0.807 113 A CB 1.056 19.996 19.000 -0.100 0.000 1.250 113 A HN 0.972 nan 8.150 nan 0.000 0.468 114 H N 1.315 120.276 119.070 -0.182 0.000 2.840 114 H HA 0.485 5.041 4.556 0.000 0.000 0.340 114 H C -2.130 173.076 175.328 -0.202 0.000 1.004 114 H CA -0.619 55.371 56.048 -0.096 0.000 1.288 114 H CB 0.961 30.691 29.762 -0.054 0.000 1.607 114 H HN 0.480 nan 8.280 nan 0.000 0.522 115 F N 7.184 127.102 119.950 -0.054 0.000 2.332 115 F HA 0.277 4.804 4.527 0.000 0.000 0.368 115 F C -1.911 173.933 175.800 0.073 0.000 1.110 115 F CA -1.997 56.052 58.000 0.081 0.000 1.087 115 F CB 1.642 40.705 39.000 0.106 0.000 1.235 115 F HN 0.316 nan 8.300 nan 0.000 0.470 116 P HA 0.263 nan 4.420 nan 0.000 0.274 116 P C -0.766 176.635 177.300 0.167 0.000 1.504 116 P CA 0.153 63.430 63.100 0.295 0.000 1.011 116 P CB 0.755 32.600 31.700 0.243 0.000 1.366 117 L N 3.208 124.515 121.223 0.139 0.000 2.298 117 L HA 0.643 4.983 4.340 0.000 0.000 0.268 117 L C 0.644 177.535 176.870 0.035 0.000 1.010 117 L CA -0.935 53.947 54.840 0.070 0.000 0.812 117 L CB 1.614 43.724 42.059 0.086 0.000 1.331 117 L HN 0.316 nan 8.230 nan 0.000 0.450 118 Q N -0.107 119.692 119.800 -0.003 0.000 2.320 118 Q HA 0.693 5.033 4.340 0.000 0.000 0.272 118 Q C -1.935 174.231 176.000 0.277 0.000 1.023 118 Q CA -0.813 55.036 55.803 0.077 0.000 0.855 118 Q CB 2.432 31.098 28.738 -0.121 0.000 1.367 118 Q HN 0.300 nan 8.270 nan 0.000 0.406 119 V N 1.931 122.101 119.914 0.426 0.000 2.864 119 V HA 0.806 4.926 4.120 0.000 0.000 0.314 119 V C -0.385 175.914 176.094 0.342 0.000 1.073 119 V CA -0.687 61.844 62.300 0.385 0.000 0.956 119 V CB 1.846 33.759 31.823 0.150 0.000 1.023 119 V HN 0.952 nan 8.190 nan 0.000 0.435 120 R N 2.244 122.770 120.500 0.043 0.000 2.716 120 R HA 0.877 5.217 4.340 0.000 0.000 0.271 120 R C -1.213 174.946 176.300 -0.236 0.000 1.028 120 R CA -0.709 55.234 56.100 -0.261 0.000 0.883 120 R CB 1.896 31.681 30.300 -0.857 0.000 1.250 120 R HN 0.803 nan 8.270 nan 0.000 0.465 121 A N 2.644 125.319 122.820 -0.241 0.000 2.306 121 A HA 0.734 5.054 4.320 0.000 0.000 0.314 121 A C -0.287 177.148 177.584 -0.248 0.000 1.164 121 A CA -0.841 51.075 52.037 -0.201 0.000 0.822 121 A CB 0.654 19.555 19.000 -0.164 0.000 1.130 121 A HN 0.772 nan 8.150 nan 0.000 0.496 122 L N -0.354 120.728 121.223 -0.235 0.000 2.479 122 L HA 0.904 5.244 4.340 0.000 0.000 0.255 122 L C -0.640 176.114 176.870 -0.192 0.000 1.026 122 L CA -0.548 54.145 54.840 -0.246 0.000 0.842 122 L CB 2.186 44.042 42.059 -0.338 0.000 1.444 122 L HN 0.532 nan 8.230 nan 0.000 0.409 123 T N 0.718 115.176 114.554 -0.160 0.000 2.912 123 T HA 0.394 4.744 4.350 0.000 0.000 0.326 123 T C 0.797 175.433 174.700 -0.106 0.000 1.080 123 T CA -0.329 61.701 62.100 -0.116 0.000 1.000 123 T CB 0.900 69.712 68.868 -0.092 0.000 1.008 123 T HN 0.506 nan 8.240 nan 0.000 0.473 124 V N 4.891 124.747 119.914 -0.096 0.000 2.295 124 V HA -0.099 4.021 4.120 0.000 0.000 0.246 124 V C 2.324 178.397 176.094 -0.035 0.000 1.049 124 V CA 1.635 63.900 62.300 -0.059 0.000 1.024 124 V CB -0.285 31.535 31.823 -0.005 0.000 0.648 124 V HN 0.753 nan 8.190 nan 0.000 0.447 125 N N -0.301 118.379 118.700 -0.033 0.000 2.415 125 N HA 0.223 4.963 4.740 0.000 0.000 0.176 125 N C 0.936 176.423 175.510 -0.040 0.000 1.042 125 N CA 1.125 54.159 53.050 -0.028 0.000 0.902 125 N CB 0.706 39.180 38.487 -0.021 0.000 0.986 125 N HN 0.578 nan 8.380 nan 0.000 0.447 126 G N -0.751 108.018 108.800 -0.053 0.000 2.619 126 G HA2 0.296 4.256 3.960 0.000 0.000 0.686 126 G HA3 0.296 4.256 3.960 0.000 0.000 0.686 126 G C 0.072 174.929 174.900 -0.072 0.000 1.256 126 G CA -0.113 44.949 45.100 -0.064 0.000 0.826 126 G HN 0.665 nan 8.290 nan 0.000 0.619 127 G N -1.234 107.509 108.800 -0.094 0.000 2.473 127 G HA2 0.384 4.344 3.960 0.000 0.000 0.289 127 G HA3 0.384 4.344 3.960 0.000 0.000 0.289 127 G C 0.660 175.507 174.900 -0.090 0.000 1.084 127 G CA 0.995 46.029 45.100 -0.111 0.000 1.215 127 G HN 2.539 nan 8.290 nan 0.000 0.527 128 A N 1.556 124.323 122.820 -0.088 0.000 2.438 128 A HA 0.687 5.007 4.320 0.000 0.000 0.280 128 A C 1.209 178.763 177.584 -0.050 0.000 1.160 128 A CA 0.957 52.955 52.037 -0.064 0.000 0.821 128 A CB 0.040 19.003 19.000 -0.062 0.000 1.101 128 A HN 2.104 nan 8.150 nan 0.000 0.515 129 T N 1.349 115.881 114.554 -0.037 0.000 2.868 129 T HA 0.292 4.642 4.350 0.000 0.000 0.292 129 T C 0.317 175.014 174.700 -0.006 0.000 1.028 129 T CA -0.470 61.618 62.100 -0.019 0.000 1.059 129 T CB 0.546 69.405 68.868 -0.016 0.000 0.991 129 T HN 0.751 nan 8.240 nan 0.000 0.531 130 Q N 0.707 120.515 119.800 0.012 0.000 2.395 130 Q HA 0.464 4.804 4.340 0.000 0.000 0.271 130 Q C 0.402 176.404 176.000 0.003 0.000 1.026 130 Q CA 0.861 56.675 55.803 0.018 0.000 0.900 130 Q CB -0.130 28.629 28.738 0.035 0.000 1.266 130 Q HN 1.168 nan 8.270 nan 0.000 0.430 131 G N 1.190 109.988 108.800 -0.004 0.000 2.339 131 G HA2 -0.015 3.945 3.960 0.000 0.000 0.275 131 G HA3 -0.015 3.945 3.960 0.000 0.000 0.275 131 G C -1.047 173.840 174.900 -0.022 0.000 1.323 131 G CA -0.280 44.814 45.100 -0.010 0.000 0.927 131 G HN 0.733 nan 8.290 nan 0.000 0.486 132 T N -1.088 113.453 114.554 -0.022 0.000 2.907 132 T HA 0.723 5.073 4.350 0.000 0.000 0.284 132 T C 0.099 174.778 174.700 -0.035 0.000 1.004 132 T CA -0.524 61.559 62.100 -0.029 0.000 1.063 132 T CB 1.520 70.375 68.868 -0.022 0.000 0.992 132 T HN 0.671 nan 8.240 nan 0.000 0.483 133 I N 2.459 123.001 120.570 -0.046 0.000 2.355 133 I HA 0.383 4.553 4.170 0.000 0.000 0.288 133 I C -0.126 175.965 176.117 -0.043 0.000 0.999 133 I CA -0.652 60.618 61.300 -0.049 0.000 1.163 133 I CB 1.441 39.398 38.000 -0.072 0.000 1.316 133 I HN 0.457 nan 8.210 nan 0.000 0.454 134 Q N 5.527 125.309 119.800 -0.030 0.000 2.269 134 Q HA 0.756 5.096 4.340 0.000 0.000 0.263 134 Q C -1.776 174.215 176.000 -0.016 0.000 0.983 134 Q CA -0.540 55.248 55.803 -0.025 0.000 0.777 134 Q CB 2.524 31.251 28.738 -0.018 0.000 1.273 134 Q HN 0.822 nan 8.270 nan 0.000 0.440 135 A N 2.436 125.241 122.820 -0.025 0.000 2.520 135 A HA 0.763 5.083 4.320 0.000 0.000 0.298 135 A C -1.682 175.875 177.584 -0.045 0.000 1.051 135 A CA -0.542 51.483 52.037 -0.020 0.000 0.690 135 A CB 2.094 21.086 19.000 -0.013 0.000 1.281 135 A HN 0.407 nan 8.150 nan 0.000 0.402 136 V N 3.829 123.718 119.914 -0.042 0.000 2.482 136 V HA 0.590 4.710 4.120 0.000 0.000 0.295 136 V C -1.169 174.879 176.094 -0.076 0.000 1.026 136 V CA -0.527 61.739 62.300 -0.057 0.000 0.856 136 V CB 1.102 32.906 31.823 -0.031 0.000 1.001 136 V HN 0.716 nan 8.190 nan 0.000 0.424 137 I N 5.937 126.428 120.570 -0.132 0.000 2.321 137 I HA 0.433 4.603 4.170 0.000 0.000 0.291 137 I C 0.436 176.514 176.117 -0.064 0.000 0.998 137 I CA -0.090 61.124 61.300 -0.144 0.000 1.227 137 I CB 1.773 39.590 38.000 -0.305 0.000 1.368 137 I HN 0.497 nan 8.210 nan 0.000 0.466 138 S N 7.379 123.058 115.700 -0.036 0.000 2.554 138 S HA 0.650 5.120 4.470 0.000 0.000 0.278 138 S C -0.184 174.335 174.600 -0.135 0.000 1.242 138 S CA -0.580 57.575 58.200 -0.075 0.000 1.051 138 S CB 1.233 64.398 63.200 -0.059 0.000 0.986 138 S HN 0.556 nan 8.310 nan 0.000 0.502 139 I N -0.450 119.957 120.570 -0.272 0.000 2.686 139 I HA 0.679 4.849 4.170 0.000 0.000 0.295 139 I C -1.024 174.717 176.117 -0.628 0.000 1.114 139 I CA -0.514 60.471 61.300 -0.526 0.000 1.038 139 I CB 2.397 39.913 38.000 -0.807 0.000 1.238 139 I HN 0.342 nan 8.210 nan 0.000 0.420 140 T N 4.343 118.512 114.554 -0.642 0.000 2.863 140 T HA 0.594 4.944 4.350 0.000 0.000 0.285 140 T C -1.194 173.121 174.700 -0.641 0.000 1.009 140 T CA -0.244 61.531 62.100 -0.541 0.000 0.989 140 T CB 1.123 69.830 68.868 -0.267 0.000 1.004 140 T HN 0.414 nan 8.240 nan 0.000 0.455 141 Y N 1.712 121.866 120.300 -0.243 0.000 2.360 141 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 141 Y C 1.128 176.774 175.900 -0.424 0.000 1.039 141 Y CA -1.004 56.869 58.100 -0.379 0.000 1.109 141 Y CB 1.333 39.530 38.460 -0.437 0.000 1.201 141 Y HN 0.635 nan 8.280 nan 0.000 0.458 142 T N -0.615 113.763 114.554 -0.294 0.000 2.885 142 T HA 0.718 5.068 4.350 0.000 0.000 0.285 142 T C -1.269 173.197 174.700 -0.390 0.000 1.019 142 T CA -0.902 61.054 62.100 -0.240 0.000 1.010 142 T CB 1.075 69.907 68.868 -0.060 0.000 1.022 142 T HN 0.377 nan 8.240 nan 0.000 0.466 143 Y N 0.734 121.073 120.300 0.065 0.000 2.468 143 Y HA 0.720 5.270 4.550 -0.000 0.000 0.342 143 Y C 0.784 176.704 175.900 0.035 0.000 1.021 143 Y CA -0.657 57.472 58.100 0.049 0.000 1.079 143 Y CB 2.436 40.916 38.460 0.033 0.000 1.226 143 Y HN 1.145 nan 8.280 nan 0.000 0.460 144 S N 0.000 115.802 115.700 0.171 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.261 58.200 0.101 0.000 1.107 144 S CB 0.000 63.240 63.200 0.066 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517