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 1og4_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLMLDTAPNA FDDQYEGcVN KMEEKAPLLL QEDFNMNAKL KVAWEEAKKR DATA SEQUENCE WNNIKPSRSY PKGFNDFHGT ALVAYTGSIA VDFNRAVREF KENPGQFHYK DATA SEQUENCE AFHYYLTRAL QLLSNGDcHS VYRGTKTRFH YTGAGSVRFG QFTSSSLSKK DATA SEQUENCE VAQSQEFFSD HGTLFIIKTc LGVYIKEFSF RPDQEAVLIP GYEVYQKVRT DATA SEQUENCE QGYNEIFLDS PKRKKSNYNc LYS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.112 177.300 -0.313 0.000 1.155 4 P CA 0.000 62.891 63.100 -0.348 0.000 0.800 4 P CB 0.000 31.421 31.700 -0.466 0.000 0.726 5 L N 1.684 122.622 121.223 -0.476 0.000 2.322 5 L HA 0.607 4.949 4.340 0.004 0.000 0.269 5 L C 0.587 177.341 176.870 -0.193 0.000 1.012 5 L CA -1.166 53.424 54.840 -0.418 0.000 0.815 5 L CB 1.303 42.888 42.059 -0.791 0.000 1.295 5 L HN 0.273 nan 8.230 nan 0.000 0.438 6 M N 3.485 123.084 119.600 -0.002 0.000 2.211 6 M HA 0.296 4.778 4.480 0.004 0.000 0.356 6 M C -0.629 175.846 176.300 0.291 0.000 1.216 6 M CA -0.197 55.188 55.300 0.142 0.000 1.134 6 M CB 1.347 34.011 32.600 0.107 0.000 1.564 6 M HN 0.344 nan 8.290 nan 0.000 0.463 7 L N 5.406 126.844 121.223 0.358 0.000 2.324 7 L HA 0.393 4.736 4.340 0.004 0.000 0.274 7 L C -1.097 175.970 176.870 0.329 0.000 1.012 7 L CA 0.094 55.185 54.840 0.419 0.000 0.859 7 L CB 0.566 42.949 42.059 0.539 0.000 1.224 7 L HN 0.840 nan 8.230 nan 0.000 0.429 8 D N 1.289 121.822 120.400 0.222 0.000 3.096 8 D HA 0.273 4.915 4.640 0.004 0.000 0.277 8 D C 0.766 177.137 176.300 0.117 0.000 1.256 8 D CA 0.306 54.408 54.000 0.169 0.000 1.044 8 D CB 0.675 41.536 40.800 0.102 0.000 1.318 8 D HN 0.258 nan 8.370 nan 0.000 0.622 9 T N -3.098 111.506 114.554 0.083 0.000 3.169 9 T HA 0.432 4.785 4.350 0.004 0.000 0.250 9 T C 1.053 175.780 174.700 0.045 0.000 1.111 9 T CA 0.222 62.351 62.100 0.049 0.000 1.010 9 T CB -0.928 67.959 68.868 0.031 0.000 0.984 9 T HN 1.320 nan 8.240 nan 0.000 0.537 10 A N 2.794 125.656 122.820 0.071 0.000 2.362 10 A HA -0.075 4.247 4.320 0.004 0.000 0.290 10 A C -0.354 177.276 177.584 0.076 0.000 1.441 10 A CA 0.462 52.551 52.037 0.086 0.000 0.743 10 A CB -1.738 17.316 19.000 0.091 0.000 1.125 10 A HN 0.540 nan 8.150 nan 0.000 0.378 11 P HA -0.110 nan 4.420 nan 0.000 0.223 11 P C 0.667 178.022 177.300 0.091 0.000 1.151 11 P CA 1.268 64.398 63.100 0.051 0.000 0.787 11 P CB 0.016 31.736 31.700 0.033 0.000 0.788 12 N N -0.355 118.423 118.700 0.130 0.000 2.214 12 N HA 0.182 4.925 4.740 0.004 0.000 0.214 12 N C 0.426 176.096 175.510 0.265 0.000 1.132 12 N CA -0.075 53.093 53.050 0.196 0.000 0.856 12 N CB 0.614 39.191 38.487 0.150 0.000 1.020 12 N HN 0.097 nan 8.380 nan 0.000 0.509 13 A N 0.822 123.774 122.820 0.219 0.000 2.328 13 A HA 0.338 4.660 4.320 0.004 0.000 0.284 13 A C -0.456 177.233 177.584 0.174 0.000 1.160 13 A CA -0.490 51.665 52.037 0.197 0.000 0.818 13 A CB 0.150 19.231 19.000 0.134 0.000 1.087 13 A HN 0.196 nan 8.150 nan 0.000 0.504 14 F N 3.498 123.337 119.950 -0.184 0.000 2.519 14 F HA 0.225 4.754 4.527 0.004 0.000 0.375 14 F C 0.322 175.962 175.800 -0.266 0.000 1.084 14 F CA -0.400 57.178 58.000 -0.704 0.000 1.147 14 F CB 0.626 38.753 39.000 -1.455 0.000 1.088 14 F HN 0.624 nan 8.300 nan 0.000 0.555 15 D N 2.533 122.610 120.400 -0.538 0.000 2.571 15 D HA 0.046 4.689 4.640 0.004 0.000 0.239 15 D C -0.086 175.929 176.300 -0.475 0.000 1.267 15 D CA -0.395 53.431 54.000 -0.291 0.000 0.823 15 D CB -0.736 40.013 40.800 -0.086 0.000 1.056 15 D HN 0.292 nan 8.370 nan 0.000 0.494 16 D N 1.259 121.026 120.400 -1.055 0.000 2.648 16 D HA -0.100 4.543 4.640 0.004 0.000 0.229 16 D C 0.600 176.441 176.300 -0.765 0.000 1.119 16 D CA 0.688 54.052 54.000 -1.060 0.000 0.850 16 D CB 0.994 40.827 40.800 -1.612 0.000 1.169 16 D HN 0.255 nan 8.370 nan 0.000 0.489 17 Q N 2.070 121.436 119.800 -0.724 0.000 2.317 17 Q HA 0.005 4.348 4.340 0.004 0.000 0.220 17 Q C -0.286 175.623 176.000 -0.151 0.000 0.873 17 Q CA -0.272 55.218 55.803 -0.521 0.000 0.936 17 Q CB 0.549 28.861 28.738 -0.711 0.000 1.105 17 Q HN 0.595 nan 8.270 nan 0.000 0.520 18 Y N 0.815 121.073 120.300 -0.070 0.000 3.305 18 Y HA -0.239 4.313 4.550 0.004 0.000 0.209 18 Y C -0.612 175.281 175.900 -0.011 0.000 1.354 18 Y CA 0.257 58.366 58.100 0.014 0.000 1.392 18 Y CB -2.484 36.087 38.460 0.184 0.000 1.446 18 Y HN 0.136 nan 8.280 nan 0.000 0.553 19 E N 0.784 120.981 120.200 -0.006 0.000 2.217 19 E HA 0.376 4.728 4.350 0.004 0.000 0.279 19 E C 1.288 177.892 176.600 0.008 0.000 1.068 19 E CA 0.497 56.891 56.400 -0.009 0.000 0.882 19 E CB 0.878 30.538 29.700 -0.068 0.000 1.039 19 E HN 0.628 nan 8.360 nan 0.000 0.418 20 G N 2.763 111.580 108.800 0.029 0.000 2.141 20 G HA2 -0.314 3.649 3.960 0.004 0.000 0.242 20 G HA3 -0.314 3.649 3.960 0.004 0.000 0.242 20 G C 0.603 175.521 174.900 0.031 0.000 0.982 20 G CA 0.129 45.242 45.100 0.022 0.000 0.662 20 G HN 0.742 nan 8.290 nan 0.000 0.527 21 c N -1.736 116.900 118.600 0.059 0.000 3.692 21 c HA 0.603 5.176 4.570 0.004 0.000 0.277 21 c C 2.279 176.380 174.090 0.018 0.000 2.095 21 c CA 0.592 56.945 56.329 0.039 0.000 1.666 21 c CB -0.731 41.804 42.510 0.043 0.000 3.354 21 c HN 1.325 nan 8.230 nan 0.000 0.474 22 V N 0.755 120.715 119.914 0.077 0.000 2.407 22 V HA -0.123 4.000 4.120 0.004 0.000 0.248 22 V C 2.270 178.379 176.094 0.025 0.000 1.055 22 V CA 2.536 64.898 62.300 0.103 0.000 1.049 22 V CB -0.819 31.118 31.823 0.191 0.000 0.662 22 V HN 0.563 nan 8.190 nan 0.000 0.455 23 N N 1.283 119.999 118.700 0.027 0.000 2.084 23 N HA -0.179 4.564 4.740 0.004 0.000 0.190 23 N C 1.829 177.317 175.510 -0.037 0.000 1.030 23 N CA 2.140 55.199 53.050 0.015 0.000 0.849 23 N CB -0.519 37.982 38.487 0.023 0.000 1.012 23 N HN 0.547 nan 8.380 nan 0.000 0.423 24 K N 0.585 120.949 120.400 -0.060 0.000 2.148 24 K HA 0.081 4.404 4.320 0.004 0.000 0.204 24 K C 1.767 178.258 176.600 -0.181 0.000 1.050 24 K CA 0.795 57.030 56.287 -0.087 0.000 0.942 24 K CB -0.114 32.349 32.500 -0.061 0.000 0.724 24 K HN 0.000 nan 8.250 nan 0.000 0.446 25 M N 0.798 120.208 119.600 -0.316 0.000 2.123 25 M HA -0.031 4.451 4.480 0.004 0.000 0.263 25 M C 1.594 177.556 176.300 -0.563 0.000 1.069 25 M CA 1.427 56.334 55.300 -0.655 0.000 1.133 25 M CB -0.871 30.858 32.600 -1.452 0.000 1.356 25 M HN 0.109 nan 8.290 nan 0.000 0.415 26 E N 0.207 120.225 120.200 -0.304 0.000 2.273 26 E HA -0.229 4.123 4.350 0.004 0.000 0.198 26 E C 1.787 178.343 176.600 -0.074 0.000 1.002 26 E CA 1.053 57.425 56.400 -0.045 0.000 0.828 26 E CB -0.218 29.552 29.700 0.116 0.000 0.747 26 E HN 0.629 nan 8.360 nan 0.000 0.491 27 E N 0.304 120.438 120.200 -0.110 0.000 2.166 27 E HA -0.042 4.311 4.350 0.004 0.000 0.192 27 E C 1.946 178.478 176.600 -0.114 0.000 0.967 27 E CA 0.335 56.690 56.400 -0.075 0.000 0.840 27 E CB 0.255 29.925 29.700 -0.050 0.000 0.795 27 E HN -0.009 nan 8.360 nan 0.000 0.470 28 K N -0.203 120.093 120.400 -0.174 0.000 2.323 28 K HA 0.145 4.467 4.320 0.004 0.000 0.197 28 K C 1.842 178.300 176.600 -0.237 0.000 1.043 28 K CA 0.674 56.856 56.287 -0.173 0.000 0.997 28 K CB 0.191 32.601 32.500 -0.151 0.000 0.807 28 K HN 0.082 nan 8.250 nan 0.000 0.497 29 A N 2.052 124.661 122.820 -0.352 0.000 1.972 29 A HA -0.041 4.282 4.320 0.004 0.000 0.219 29 A C -0.776 176.595 177.584 -0.355 0.000 1.169 29 A CA 0.872 52.642 52.037 -0.445 0.000 0.635 29 A CB -1.170 17.348 19.000 -0.804 0.000 0.810 29 A HN 0.278 nan 8.150 nan 0.000 0.446 30 P HA -0.139 nan 4.420 nan 0.000 0.216 30 P C 1.349 178.530 177.300 -0.197 0.000 1.150 30 P CA 0.944 63.880 63.100 -0.274 0.000 0.837 30 P CB -0.130 31.503 31.700 -0.112 0.000 0.786 31 L N -2.052 119.069 121.223 -0.170 0.000 2.109 31 L HA -0.077 4.265 4.340 0.004 0.000 0.207 31 L C 2.425 179.177 176.870 -0.196 0.000 1.086 31 L CA 1.074 55.824 54.840 -0.149 0.000 0.760 31 L CB -1.228 40.765 42.059 -0.109 0.000 0.910 31 L HN -0.065 nan 8.230 nan 0.000 0.437 32 L N -0.129 120.963 121.223 -0.218 0.000 2.079 32 L HA -0.229 4.114 4.340 0.004 0.000 0.210 32 L C 2.637 179.326 176.870 -0.302 0.000 1.081 32 L CA 0.864 55.564 54.840 -0.234 0.000 0.752 32 L CB -0.400 41.521 42.059 -0.229 0.000 0.896 32 L HN 0.250 nan 8.230 nan 0.000 0.433 33 L N -0.089 120.902 121.223 -0.388 0.000 2.083 33 L HA -0.250 4.093 4.340 0.004 0.000 0.209 33 L C 2.621 178.962 176.870 -0.882 0.000 1.083 33 L CA 1.734 56.182 54.840 -0.653 0.000 0.752 33 L CB -0.565 41.054 42.059 -0.733 0.000 0.899 33 L HN 0.296 nan 8.230 nan 0.000 0.433 34 Q N -0.601 118.856 119.800 -0.572 0.000 2.084 34 Q HA -0.238 4.105 4.340 0.004 0.000 0.202 34 Q C 1.928 177.785 176.000 -0.239 0.000 0.978 34 Q CA 2.013 57.580 55.803 -0.393 0.000 0.844 34 Q CB -0.123 28.492 28.738 -0.205 0.000 0.898 34 Q HN 0.651 nan 8.270 nan 0.000 0.426 35 E N 0.365 120.435 120.200 -0.216 0.000 2.110 35 E HA -0.182 4.171 4.350 0.004 0.000 0.193 35 E C 1.693 178.210 176.600 -0.140 0.000 0.988 35 E CA 1.113 57.426 56.400 -0.146 0.000 0.804 35 E CB -0.000 29.619 29.700 -0.134 0.000 0.745 35 E HN 0.464 nan 8.360 nan 0.000 0.458 36 D N 0.405 120.692 120.400 -0.188 0.000 2.117 36 D HA -0.133 4.510 4.640 0.004 0.000 0.197 36 D C 1.770 178.060 176.300 -0.016 0.000 0.987 36 D CA 0.872 54.789 54.000 -0.137 0.000 0.829 36 D CB -0.217 40.474 40.800 -0.182 0.000 0.961 36 D HN 0.091 nan 8.370 nan 0.000 0.460 37 F N 1.738 121.553 119.950 -0.225 0.000 2.102 37 F HA -0.093 4.437 4.527 0.004 0.000 0.298 37 F C 2.120 177.810 175.800 -0.183 0.000 1.105 37 F CA 0.615 58.495 58.000 -0.200 0.000 1.239 37 F CB -1.192 37.707 39.000 -0.169 0.000 0.991 37 F HN -0.010 nan 8.300 nan 0.000 0.474 38 N N -0.157 118.565 118.700 0.037 0.000 2.513 38 N HA -0.151 4.591 4.740 0.004 0.000 0.187 38 N C 1.189 176.620 175.510 -0.131 0.000 1.056 38 N CA 1.004 54.027 53.050 -0.045 0.000 0.907 38 N CB -0.199 38.255 38.487 -0.055 0.000 0.954 38 N HN 0.332 nan 8.380 nan 0.000 0.445 39 M N -0.809 118.658 119.600 -0.220 0.000 2.747 39 M HA 0.167 4.649 4.480 0.004 0.000 0.402 39 M C -0.422 175.614 176.300 -0.440 0.000 1.238 39 M CA -0.123 54.932 55.300 -0.408 0.000 0.877 39 M CB 0.569 32.739 32.600 -0.717 0.000 1.424 39 M HN -0.169 nan 8.290 nan 0.000 0.511 40 N N 0.710 119.259 118.700 -0.251 0.000 2.946 40 N HA 0.336 5.078 4.740 0.004 0.000 0.213 40 N C 0.144 175.548 175.510 -0.176 0.000 1.440 40 N CA 0.185 53.107 53.050 -0.214 0.000 0.745 40 N CB 0.853 39.174 38.487 -0.277 0.000 1.471 40 N HN 0.223 nan 8.380 nan 0.000 0.569 41 A N 2.426 125.161 122.820 -0.143 0.000 1.892 41 A HA -0.180 4.142 4.320 0.004 0.000 0.218 41 A C 1.974 179.471 177.584 -0.145 0.000 1.188 41 A CA 1.466 53.419 52.037 -0.139 0.000 0.631 41 A CB -0.236 18.707 19.000 -0.096 0.000 0.822 41 A HN 0.622 nan 8.150 nan 0.000 0.447 42 K N -0.998 119.342 120.400 -0.100 0.000 2.044 42 K HA -0.197 4.126 4.320 0.004 0.000 0.210 42 K C 1.960 178.500 176.600 -0.100 0.000 1.049 42 K CA 1.596 57.840 56.287 -0.072 0.000 0.927 42 K CB -0.473 32.016 32.500 -0.019 0.000 0.713 42 K HN 0.432 nan 8.250 nan 0.000 0.443 43 L N 1.874 123.014 121.223 -0.139 0.000 2.017 43 L HA -0.183 4.159 4.340 0.004 0.000 0.208 43 L C 2.280 178.977 176.870 -0.290 0.000 1.073 43 L CA 1.852 56.594 54.840 -0.163 0.000 0.745 43 L CB -0.500 41.435 42.059 -0.208 0.000 0.894 43 L HN 0.039 nan 8.230 nan 0.000 0.432 44 K N -0.881 119.174 120.400 -0.574 0.000 2.020 44 K HA -0.192 4.131 4.320 0.004 0.000 0.212 44 K C 1.867 178.209 176.600 -0.430 0.000 1.050 44 K CA 2.377 58.048 56.287 -1.026 0.000 0.929 44 K CB -0.275 31.732 32.500 -0.822 0.000 0.714 44 K HN 0.314 nan 8.250 nan 0.000 0.443 45 V N 1.146 120.919 119.914 -0.235 0.000 2.295 45 V HA -0.263 3.859 4.120 0.004 0.000 0.246 45 V C 2.478 178.550 176.094 -0.037 0.000 1.049 45 V CA 2.022 64.258 62.300 -0.106 0.000 1.024 45 V CB -0.865 30.911 31.823 -0.079 0.000 0.648 45 V HN 0.546 nan 8.190 nan 0.000 0.447 46 A N -0.318 122.484 122.820 -0.030 0.000 1.908 46 A HA -0.282 4.041 4.320 0.004 0.000 0.218 46 A C 2.149 179.799 177.584 0.111 0.000 1.181 46 A CA 2.040 54.093 52.037 0.027 0.000 0.627 46 A CB -0.814 18.191 19.000 0.008 0.000 0.818 46 A HN 0.763 nan 8.150 nan 0.000 0.445 47 W N 0.827 122.088 121.300 -0.064 0.000 2.378 47 W HA -0.141 4.522 4.660 0.004 0.000 0.313 47 W C 1.847 178.392 176.519 0.044 0.000 1.197 47 W CA 1.893 59.266 57.345 0.047 0.000 1.304 47 W CB -0.503 29.030 29.460 0.121 0.000 1.148 47 W HN 0.557 nan 8.180 nan 0.000 0.494 48 E N 0.186 120.524 120.200 0.230 0.000 2.097 48 E HA -0.268 4.085 4.350 0.004 0.000 0.196 48 E C 1.951 178.588 176.600 0.061 0.000 1.000 48 E CA 1.983 58.471 56.400 0.147 0.000 0.804 48 E CB -0.285 29.461 29.700 0.077 0.000 0.740 48 E HN 0.428 nan 8.360 nan 0.000 0.454 49 E N 0.112 120.345 120.200 0.055 0.000 2.072 49 E HA -0.140 4.213 4.350 0.004 0.000 0.191 49 E C 2.074 178.718 176.600 0.073 0.000 0.985 49 E CA 0.770 57.211 56.400 0.070 0.000 0.801 49 E CB -0.077 29.677 29.700 0.089 0.000 0.750 49 E HN 0.226 nan 8.360 nan 0.000 0.452 50 A N 1.624 124.469 122.820 0.042 0.000 1.933 50 A HA -0.223 4.099 4.320 0.004 0.000 0.218 50 A C 2.060 179.580 177.584 -0.107 0.000 1.175 50 A CA 1.661 53.691 52.037 -0.012 0.000 0.628 50 A CB -0.297 18.648 19.000 -0.091 0.000 0.814 50 A HN -0.008 nan 8.150 nan 0.000 0.444 51 K N 0.472 120.759 120.400 -0.187 0.000 2.103 51 K HA -0.124 4.199 4.320 0.004 0.000 0.207 51 K C 1.817 178.430 176.600 0.022 0.000 1.048 51 K CA 2.008 58.231 56.287 -0.108 0.000 0.930 51 K CB -0.284 32.172 32.500 -0.074 0.000 0.716 51 K HN 0.520 nan 8.250 nan 0.000 0.444 52 K N -0.370 120.035 120.400 0.008 0.000 2.026 52 K HA -0.141 4.182 4.320 0.004 0.000 0.208 52 K C 2.278 178.867 176.600 -0.020 0.000 1.048 52 K CA 1.459 57.747 56.287 0.002 0.000 0.929 52 K CB -0.213 32.294 32.500 0.012 0.000 0.713 52 K HN -0.027 nan 8.250 nan 0.000 0.439 53 R N 1.099 121.587 120.500 -0.020 0.000 2.083 53 R HA -0.160 4.183 4.340 0.004 0.000 0.237 53 R C 1.908 178.177 176.300 -0.051 0.000 1.137 53 R CA 1.644 57.696 56.100 -0.080 0.000 0.951 53 R CB -0.816 29.363 30.300 -0.202 0.000 0.851 53 R HN 0.523 nan 8.270 nan 0.000 0.434 54 W N 1.291 122.481 121.300 -0.182 0.000 2.318 54 W HA -0.276 4.386 4.660 0.004 0.000 0.313 54 W C 0.976 177.413 176.519 -0.135 0.000 1.221 54 W CA 1.683 58.930 57.345 -0.163 0.000 1.266 54 W CB -0.391 28.956 29.460 -0.189 0.000 1.150 54 W HN 0.187 nan 8.180 nan 0.000 0.496 55 N N 0.942 119.475 118.700 -0.277 0.000 2.137 55 N HA -0.216 4.527 4.740 0.004 0.000 0.190 55 N C 1.172 176.467 175.510 -0.358 0.000 1.017 55 N CA 1.817 54.646 53.050 -0.369 0.000 0.859 55 N CB -1.029 37.361 38.487 -0.162 0.000 1.002 55 N HN 0.302 nan 8.380 nan 0.000 0.428 56 N N 0.738 119.286 118.700 -0.253 0.000 2.270 56 N HA 0.040 4.783 4.740 0.004 0.000 0.181 56 N C 1.876 177.234 175.510 -0.253 0.000 1.016 56 N CA 0.375 53.300 53.050 -0.209 0.000 0.870 56 N CB 0.031 38.434 38.487 -0.141 0.000 0.979 56 N HN 0.343 nan 8.380 nan 0.000 0.431 57 I N 1.081 121.460 120.570 -0.319 0.000 2.277 57 I HA -0.160 4.013 4.170 0.004 0.000 0.243 57 I C 2.392 178.251 176.117 -0.430 0.000 1.094 57 I CA 0.597 61.710 61.300 -0.312 0.000 1.393 57 I CB -0.163 37.708 38.000 -0.215 0.000 1.078 57 I HN 0.035 nan 8.210 nan 0.000 0.417 58 K N 1.360 121.239 120.400 -0.868 0.000 2.097 58 K HA -0.227 4.096 4.320 0.004 0.000 0.214 58 K C -0.636 175.794 176.600 -0.283 0.000 1.052 58 K CA 2.192 57.950 56.287 -0.882 0.000 0.932 58 K CB -0.908 30.842 32.500 -1.250 0.000 0.716 58 K HN 0.205 nan 8.250 nan 0.000 0.455 59 P HA -0.108 nan 4.420 nan 0.000 0.220 59 P C 1.172 178.406 177.300 -0.110 0.000 1.148 59 P CA 1.563 64.576 63.100 -0.145 0.000 0.803 59 P CB 0.025 31.638 31.700 -0.145 0.000 0.782 60 S N -1.628 113.995 115.700 -0.127 0.000 2.447 60 S HA 0.003 4.476 4.470 0.004 0.000 0.233 60 S C 0.913 175.430 174.600 -0.137 0.000 1.006 60 S CA 0.355 58.483 58.200 -0.120 0.000 0.957 60 S CB -0.405 62.719 63.200 -0.127 0.000 0.773 60 S HN 0.066 nan 8.310 nan 0.000 0.507 61 R N 0.263 120.665 120.500 -0.163 0.000 2.781 61 R HA 0.564 4.907 4.340 0.004 0.000 0.269 61 R C -1.203 174.864 176.300 -0.389 0.000 1.025 61 R CA -0.392 55.524 56.100 -0.307 0.000 0.914 61 R CB 1.578 31.597 30.300 -0.468 0.000 1.236 61 R HN 0.287 nan 8.270 nan 0.000 0.465 62 S N 0.008 115.435 115.700 -0.454 0.000 2.608 62 S HA 0.640 5.112 4.470 0.004 0.000 0.291 62 S C -0.963 173.246 174.600 -0.652 0.000 1.146 62 S CA -0.657 57.351 58.200 -0.320 0.000 1.043 62 S CB 0.766 63.883 63.200 -0.139 0.000 1.037 62 S HN 0.428 nan 8.310 nan 0.000 0.520 63 Y N -0.394 119.896 120.300 -0.017 0.000 2.570 63 Y HA 0.579 5.131 4.550 0.004 0.000 0.345 63 Y C -2.369 173.550 175.900 0.032 0.000 1.014 63 Y CA -2.388 55.664 58.100 -0.081 0.000 1.063 63 Y CB 0.236 38.563 38.460 -0.221 0.000 1.272 63 Y HN 0.506 nan 8.280 nan 0.000 0.477 64 P HA -0.057 nan 4.420 nan 0.000 0.266 64 P C -0.832 176.627 177.300 0.264 0.000 1.186 64 P CA -0.242 62.976 63.100 0.197 0.000 0.767 64 P CB 0.543 32.371 31.700 0.213 0.000 0.820 65 K N 2.131 122.645 120.400 0.189 0.000 2.453 65 K HA 0.285 4.607 4.320 0.004 0.000 0.280 65 K C 1.166 177.892 176.600 0.211 0.000 1.045 65 K CA 1.242 57.639 56.287 0.184 0.000 1.059 65 K CB -0.919 31.659 32.500 0.129 0.000 0.901 65 K HN 0.685 nan 8.250 nan 0.000 0.475 66 G N 3.729 112.676 108.800 0.246 0.000 2.195 66 G HA2 -0.254 3.709 3.960 0.004 0.000 0.224 66 G HA3 -0.254 3.709 3.960 0.004 0.000 0.224 66 G C -0.204 174.911 174.900 0.359 0.000 0.990 66 G CA -0.081 45.173 45.100 0.256 0.000 0.639 66 G HN 0.569 nan 8.290 nan 0.000 0.514 67 F N 3.920 124.021 119.950 0.252 0.000 2.464 67 F HA 0.500 5.030 4.527 0.004 0.000 0.353 67 F C 0.820 176.826 175.800 0.343 0.000 1.191 67 F CA -0.760 57.443 58.000 0.337 0.000 1.147 67 F CB -0.284 38.874 39.000 0.263 0.000 1.294 67 F HN 0.435 nan 8.300 nan 0.000 0.583 68 N N 2.348 121.211 118.700 0.271 0.000 2.476 68 N HA 0.137 4.879 4.740 0.004 0.000 0.287 68 N C 0.558 175.963 175.510 -0.174 0.000 1.262 68 N CA -0.454 52.623 53.050 0.045 0.000 0.980 68 N CB 0.318 38.780 38.487 -0.041 0.000 1.163 68 N HN 0.327 nan 8.380 nan 0.000 0.592 69 D N -1.063 119.237 120.400 -0.167 0.000 2.219 69 D HA -0.073 4.570 4.640 0.004 0.000 0.205 69 D C 1.314 177.207 176.300 -0.678 0.000 0.970 69 D CA 0.992 54.815 54.000 -0.295 0.000 0.851 69 D CB -0.275 40.465 40.800 -0.101 0.000 0.943 69 D HN 0.372 nan 8.370 nan 0.000 0.488 70 F N 1.086 120.666 119.950 -0.616 0.000 2.102 70 F HA -0.112 4.417 4.527 0.004 0.000 0.298 70 F C 2.427 177.714 175.800 -0.855 0.000 1.105 70 F CA 1.146 58.666 58.000 -0.799 0.000 1.239 70 F CB -0.897 37.127 39.000 -1.626 0.000 0.991 70 F HN 0.148 nan 8.300 nan 0.000 0.474 71 H N -1.226 117.462 119.070 -0.637 0.000 2.293 71 H HA -0.084 4.474 4.556 0.004 0.000 0.300 71 H C 2.547 177.287 175.328 -0.980 0.000 1.082 71 H CA 0.905 56.423 56.048 -0.884 0.000 1.308 71 H CB -0.857 28.007 29.762 -1.497 0.000 1.375 71 H HN 0.313 nan 8.280 nan 0.000 0.495 72 G N -0.041 108.110 108.800 -1.081 0.000 2.459 72 G HA2 -0.299 3.664 3.960 0.004 0.000 0.217 72 G HA3 -0.299 3.664 3.960 0.004 0.000 0.217 72 G C 1.728 175.913 174.900 -1.191 0.000 1.183 72 G CA 1.570 45.790 45.100 -1.466 0.000 0.776 72 G HN 0.349 nan 8.290 nan 0.000 0.552 73 T N 1.696 115.515 114.554 -1.226 0.000 2.746 73 T HA 0.010 4.363 4.350 0.004 0.000 0.267 73 T C 2.810 177.039 174.700 -0.784 0.000 1.039 73 T CA 1.586 63.101 62.100 -0.975 0.000 1.142 73 T CB -0.422 67.646 68.868 -1.334 0.000 0.866 73 T HN 0.394 nan 8.240 nan 0.000 0.444 74 A N 1.298 123.724 122.820 -0.657 0.000 1.908 74 A HA -0.048 4.275 4.320 0.004 0.000 0.218 74 A C 2.234 179.653 177.584 -0.275 0.000 1.181 74 A CA 1.334 53.177 52.037 -0.324 0.000 0.627 74 A CB -0.831 17.940 19.000 -0.382 0.000 0.818 74 A HN 0.392 nan 8.150 nan 0.000 0.445 75 L N -0.248 120.767 121.223 -0.347 0.000 2.093 75 L HA -0.069 4.274 4.340 0.004 0.000 0.208 75 L C 2.404 179.261 176.870 -0.022 0.000 1.085 75 L CA 1.626 56.311 54.840 -0.259 0.000 0.755 75 L CB -0.453 41.292 42.059 -0.523 0.000 0.904 75 L HN 0.162 nan 8.230 nan 0.000 0.435 76 V N -0.247 119.658 119.914 -0.016 0.000 2.358 76 V HA -0.243 3.879 4.120 0.004 0.000 0.246 76 V C 2.753 178.997 176.094 0.251 0.000 1.047 76 V CA 1.486 63.847 62.300 0.102 0.000 1.035 76 V CB -1.197 30.632 31.823 0.010 0.000 0.658 76 V HN 0.564 nan 8.190 nan 0.000 0.452 77 A N -0.963 121.965 122.820 0.181 0.000 1.933 77 A HA -0.281 4.041 4.320 0.004 0.000 0.218 77 A C 2.158 179.929 177.584 0.312 0.000 1.175 77 A CA 2.055 54.259 52.037 0.279 0.000 0.628 77 A CB -0.792 18.396 19.000 0.314 0.000 0.814 77 A HN 0.623 nan 8.150 nan 0.000 0.444 78 Y N 1.862 122.301 120.300 0.232 0.000 2.165 78 Y HA -0.206 4.347 4.550 0.004 0.000 0.286 78 Y C 2.680 178.681 175.900 0.167 0.000 1.155 78 Y CA 2.217 60.431 58.100 0.189 0.000 1.164 78 Y CB -0.618 37.873 38.460 0.052 0.000 0.978 78 Y HN 0.428 nan 8.280 nan 0.000 0.513 79 T N -1.714 112.951 114.554 0.184 0.000 3.227 79 T HA 0.223 4.576 4.350 0.004 0.000 0.257 79 T C 1.039 175.800 174.700 0.102 0.000 1.162 79 T CA 0.276 62.474 62.100 0.164 0.000 1.051 79 T CB -0.876 68.201 68.868 0.347 0.000 0.953 79 T HN 0.336 nan 8.240 nan 0.000 0.535 80 G N 1.088 109.897 108.800 0.015 0.000 2.641 80 G HA2 0.426 4.389 3.960 0.004 0.000 0.239 80 G HA3 0.426 4.389 3.960 0.004 0.000 0.239 80 G C 0.950 175.727 174.900 -0.205 0.000 1.402 80 G CA -0.066 44.886 45.100 -0.246 0.000 1.046 80 G HN 0.338 nan 8.290 nan 0.000 0.565 81 S N -1.108 114.477 115.700 -0.191 0.000 2.558 81 S HA 0.007 4.480 4.470 0.004 0.000 0.217 81 S C 1.963 176.527 174.600 -0.059 0.000 0.975 81 S CA 0.276 58.405 58.200 -0.118 0.000 0.912 81 S CB 0.091 63.225 63.200 -0.111 0.000 0.776 81 S HN 0.304 nan 8.310 nan 0.000 0.526 82 I N 2.353 122.896 120.570 -0.046 0.000 2.928 82 I HA 0.207 4.380 4.170 0.004 0.000 0.266 82 I C 2.321 178.462 176.117 0.040 0.000 1.234 82 I CA 0.097 61.397 61.300 -0.001 0.000 1.483 82 I CB -0.761 37.216 38.000 -0.039 0.000 1.097 82 I HN 0.309 nan 8.210 nan 0.000 0.455 83 A N -0.180 122.619 122.820 -0.035 0.000 1.892 83 A HA -0.211 4.112 4.320 0.004 0.000 0.218 83 A C 2.390 180.035 177.584 0.102 0.000 1.188 83 A CA 2.369 54.372 52.037 -0.056 0.000 0.631 83 A CB -1.253 17.430 19.000 -0.528 0.000 0.822 83 A HN 0.285 nan 8.150 nan 0.000 0.447 84 V N 0.531 120.476 119.914 0.052 0.000 2.233 84 V HA -0.273 3.849 4.120 0.004 0.000 0.247 84 V C 2.422 178.584 176.094 0.114 0.000 1.050 84 V CA 2.381 64.732 62.300 0.085 0.000 1.010 84 V CB -0.715 31.147 31.823 0.064 0.000 0.637 84 V HN 0.711 nan 8.190 nan 0.000 0.444 85 D N -1.103 119.371 120.400 0.124 0.000 2.218 85 D HA -0.193 4.450 4.640 0.004 0.000 0.204 85 D C 2.020 178.395 176.300 0.124 0.000 0.976 85 D CA 1.131 55.226 54.000 0.158 0.000 0.853 85 D CB 0.088 41.011 40.800 0.206 0.000 0.939 85 D HN 0.435 nan 8.370 nan 0.000 0.481 86 F N 2.022 121.883 119.950 -0.149 0.000 2.163 86 F HA -0.073 4.457 4.527 0.004 0.000 0.297 86 F C 1.976 177.757 175.800 -0.031 0.000 1.094 86 F CA 1.025 58.731 58.000 -0.490 0.000 1.290 86 F CB -0.552 38.230 39.000 -0.362 0.000 1.017 86 F HN -0.122 nan 8.300 nan 0.000 0.483 87 N N 0.740 119.383 118.700 -0.095 0.000 2.120 87 N HA -0.182 4.561 4.740 0.004 0.000 0.188 87 N C 2.149 177.660 175.510 0.002 0.000 1.024 87 N CA 0.955 53.959 53.050 -0.077 0.000 0.852 87 N CB -0.579 37.985 38.487 0.127 0.000 1.003 87 N HN 0.244 nan 8.380 nan 0.000 0.424 88 R N 1.568 122.107 120.500 0.065 0.000 2.081 88 R HA 0.001 4.344 4.340 0.004 0.000 0.235 88 R C 1.811 178.202 176.300 0.152 0.000 1.131 88 R CA 1.440 57.609 56.100 0.114 0.000 0.960 88 R CB -0.616 29.759 30.300 0.125 0.000 0.856 88 R HN 0.186 nan 8.270 nan 0.000 0.436 89 A N 0.162 123.089 122.820 0.179 0.000 1.933 89 A HA -0.083 4.240 4.320 0.004 0.000 0.218 89 A C 2.470 180.320 177.584 0.444 0.000 1.175 89 A CA 1.587 53.845 52.037 0.367 0.000 0.628 89 A CB -0.483 18.820 19.000 0.505 0.000 0.814 89 A HN 0.199 nan 8.150 nan 0.000 0.444 90 V N 0.000 120.079 119.914 0.276 0.000 2.379 90 V HA -0.199 3.924 4.120 0.004 0.000 0.245 90 V C 2.639 178.847 176.094 0.190 0.000 1.044 90 V CA 2.047 64.479 62.300 0.221 0.000 1.036 90 V CB -0.757 31.111 31.823 0.074 0.000 0.664 90 V HN 0.670 nan 8.190 nan 0.000 0.453 91 R N 0.761 121.354 120.500 0.155 0.000 2.091 91 R HA -0.166 4.177 4.340 0.004 0.000 0.238 91 R C 1.281 177.684 176.300 0.173 0.000 1.136 91 R CA 1.801 57.997 56.100 0.159 0.000 0.959 91 R CB -0.048 30.342 30.300 0.149 0.000 0.856 91 R HN 0.622 nan 8.270 nan 0.000 0.437 92 E N -0.143 120.163 120.200 0.176 0.000 2.499 92 E HA 0.003 4.355 4.350 0.004 0.000 0.207 92 E C 0.310 176.997 176.600 0.146 0.000 1.034 92 E CA -0.448 56.041 56.400 0.148 0.000 1.098 92 E CB 0.083 29.855 29.700 0.120 0.000 1.148 92 E HN 0.254 nan 8.360 nan 0.000 0.447 93 F N 2.255 122.217 119.950 0.020 0.000 2.031 93 F HA -0.168 4.361 4.527 0.004 0.000 0.295 93 F C 2.113 177.893 175.800 -0.034 0.000 1.133 93 F CA 1.668 59.616 58.000 -0.088 0.000 1.188 93 F CB 0.125 38.975 39.000 -0.250 0.000 0.974 93 F HN -0.122 nan 8.300 nan 0.000 0.473 94 K N -0.153 120.321 120.400 0.122 0.000 2.173 94 K HA -0.255 4.068 4.320 0.004 0.000 0.207 94 K C 1.818 178.387 176.600 -0.052 0.000 1.046 94 K CA 1.732 58.062 56.287 0.071 0.000 0.929 94 K CB -0.113 32.515 32.500 0.214 0.000 0.720 94 K HN 0.255 nan 8.250 nan 0.000 0.453 95 E N 1.172 121.354 120.200 -0.030 0.000 2.002 95 E HA -0.177 4.175 4.350 0.004 0.000 0.205 95 E C 0.612 177.163 176.600 -0.082 0.000 1.020 95 E CA 1.638 58.020 56.400 -0.029 0.000 0.856 95 E CB -0.160 29.542 29.700 0.003 0.000 0.788 95 E HN 0.430 nan 8.360 nan 0.000 0.477 96 N N -0.045 118.585 118.700 -0.117 0.000 2.918 96 N HA 0.125 4.867 4.740 0.004 0.000 0.270 96 N C -2.462 172.895 175.510 -0.255 0.000 1.536 96 N CA -1.263 51.707 53.050 -0.133 0.000 0.877 96 N CB 0.962 39.413 38.487 -0.061 0.000 1.190 96 N HN 0.039 nan 8.380 nan 0.000 0.492 97 P HA -0.031 nan 4.420 nan 0.000 0.240 97 P C 1.005 178.085 177.300 -0.368 0.000 1.186 97 P CA 0.570 63.169 63.100 -0.835 0.000 0.755 97 P CB -0.249 30.852 31.700 -0.998 0.000 0.870 98 G N -0.471 108.215 108.800 -0.191 0.000 2.796 98 G HA2 -0.062 3.900 3.960 0.004 0.000 0.210 98 G HA3 -0.062 3.900 3.960 0.004 0.000 0.210 98 G C 1.156 175.999 174.900 -0.095 0.000 1.146 98 G CA 0.087 45.137 45.100 -0.083 0.000 0.779 98 G HN 0.183 nan 8.290 nan 0.000 0.535 99 Q N 0.165 119.886 119.800 -0.132 0.000 2.341 99 Q HA 0.270 4.613 4.340 0.004 0.000 0.325 99 Q C -1.187 174.593 176.000 -0.367 0.000 0.920 99 Q CA -0.643 55.016 55.803 -0.240 0.000 1.065 99 Q CB 0.358 29.072 28.738 -0.041 0.000 1.218 99 Q HN 0.369 nan 8.270 nan 0.000 0.434 100 F N 1.932 121.605 119.950 -0.461 0.000 2.303 100 F HA 0.231 4.760 4.527 0.004 0.000 0.368 100 F C 0.149 175.757 175.800 -0.320 0.000 1.105 100 F CA -0.737 57.146 58.000 -0.195 0.000 1.153 100 F CB 0.440 39.514 39.000 0.125 0.000 1.362 100 F HN 0.107 nan 8.300 nan 0.000 0.511 101 H N 6.990 125.843 119.070 -0.363 0.000 2.579 101 H HA 0.160 4.718 4.556 0.004 0.000 0.289 101 H C -0.742 174.100 175.328 -0.809 0.000 1.270 101 H CA 0.130 55.885 56.048 -0.490 0.000 1.060 101 H CB -0.283 29.246 29.762 -0.388 0.000 1.554 101 H HN 0.672 nan 8.280 nan 0.000 0.515 102 Y N -0.243 119.643 120.300 -0.690 0.000 2.777 102 Y HA 0.161 4.714 4.550 0.005 0.000 0.248 102 Y C 1.623 177.466 175.900 -0.095 0.000 1.127 102 Y CA -0.569 57.315 58.100 -0.360 0.000 1.149 102 Y CB 0.571 38.894 38.460 -0.230 0.000 1.230 102 Y HN 0.022 nan 8.280 nan 0.000 0.586 103 K N 0.529 120.899 120.400 -0.051 0.000 2.009 103 K HA -0.168 4.155 4.320 0.004 0.000 0.210 103 K C 2.192 178.919 176.600 0.213 0.000 1.049 103 K CA 1.699 58.060 56.287 0.122 0.000 0.929 103 K CB -0.121 32.173 32.500 -0.343 0.000 0.714 103 K HN 0.323 nan 8.250 nan 0.000 0.440 104 A N 0.940 123.781 122.820 0.034 0.000 1.897 104 A HA -0.125 4.197 4.320 0.004 0.000 0.215 104 A C 2.014 179.681 177.584 0.138 0.000 1.181 104 A CA 0.899 52.909 52.037 -0.044 0.000 0.620 104 A CB -0.649 18.248 19.000 -0.171 0.000 0.821 104 A HN 0.299 nan 8.150 nan 0.000 0.443 105 F N 0.348 120.366 119.950 0.113 0.000 2.095 105 F HA -0.241 4.288 4.527 0.004 0.000 0.298 105 F C 2.416 178.318 175.800 0.170 0.000 1.104 105 F CA 2.304 60.405 58.000 0.168 0.000 1.232 105 F CB -0.416 38.670 39.000 0.143 0.000 0.987 105 F HN 0.508 nan 8.300 nan 0.000 0.475 106 H N -1.015 118.310 119.070 0.424 0.000 2.319 106 H HA -0.274 4.285 4.556 0.004 0.000 0.299 106 H C 2.225 177.775 175.328 0.370 0.000 1.092 106 H CA 2.346 58.761 56.048 0.612 0.000 1.302 106 H CB -1.085 29.357 29.762 1.134 0.000 1.373 106 H HN 0.454 nan 8.280 nan 0.000 0.497 107 Y N 0.876 121.394 120.300 0.363 0.000 2.097 107 Y HA -0.303 4.250 4.550 0.004 0.000 0.282 107 Y C 2.196 177.938 175.900 -0.263 0.000 1.152 107 Y CA 2.043 60.009 58.100 -0.224 0.000 1.136 107 Y CB -1.051 37.023 38.460 -0.644 0.000 0.975 107 Y HN 0.112 nan 8.280 nan 0.000 0.498 108 Y N -0.534 119.495 120.300 -0.452 0.000 2.181 108 Y HA -0.210 4.343 4.550 0.004 0.000 0.288 108 Y C 2.411 178.019 175.900 -0.486 0.000 1.146 108 Y CA 1.559 59.377 58.100 -0.471 0.000 1.164 108 Y CB -1.101 37.229 38.460 -0.216 0.000 0.982 108 Y HN 0.292 nan 8.280 nan 0.000 0.515 109 L N -0.713 120.236 121.223 -0.456 0.000 2.056 109 L HA -0.147 4.195 4.340 0.004 0.000 0.207 109 L C 2.163 178.808 176.870 -0.375 0.000 1.078 109 L CA 2.063 56.531 54.840 -0.620 0.000 0.749 109 L CB -1.068 40.332 42.059 -1.098 0.000 0.901 109 L HN 0.129 nan 8.230 nan 0.000 0.433 110 T N -0.762 113.688 114.554 -0.173 0.000 2.708 110 T HA -0.204 4.149 4.350 0.004 0.000 0.266 110 T C 2.030 176.715 174.700 -0.026 0.000 1.037 110 T CA 1.578 63.780 62.100 0.171 0.000 1.146 110 T CB -0.218 68.914 68.868 0.440 0.000 0.865 110 T HN 0.168 nan 8.240 nan 0.000 0.435 111 R N 1.588 121.896 120.500 -0.320 0.000 2.092 111 R HA 0.153 4.496 4.340 0.004 0.000 0.231 111 R C 2.371 178.433 176.300 -0.396 0.000 1.119 111 R CA 1.537 57.395 56.100 -0.402 0.000 0.970 111 R CB -1.034 28.841 30.300 -0.709 0.000 0.864 111 R HN 0.350 nan 8.270 nan 0.000 0.440 112 A N 0.506 123.079 122.820 -0.411 0.000 1.883 112 A HA -0.135 4.187 4.320 0.004 0.000 0.217 112 A C 2.237 179.762 177.584 -0.099 0.000 1.186 112 A CA 1.619 53.445 52.037 -0.352 0.000 0.624 112 A CB -0.694 18.085 19.000 -0.368 0.000 0.822 112 A HN 0.347 nan 8.150 nan 0.000 0.444 113 L N -0.970 120.201 121.223 -0.087 0.000 2.093 113 L HA -0.234 4.109 4.340 0.004 0.000 0.208 113 L C 2.881 179.774 176.870 0.038 0.000 1.085 113 L CA 1.465 56.302 54.840 -0.006 0.000 0.755 113 L CB -0.636 41.442 42.059 0.033 0.000 0.904 113 L HN 0.528 nan 8.230 nan 0.000 0.435 114 Q N -0.099 119.722 119.800 0.035 0.000 2.079 114 Q HA -0.151 4.191 4.340 0.004 0.000 0.200 114 Q C 2.363 178.393 176.000 0.051 0.000 0.974 114 Q CA 1.133 56.972 55.803 0.061 0.000 0.840 114 Q CB -0.074 28.705 28.738 0.068 0.000 0.898 114 Q HN 0.511 nan 8.270 nan 0.000 0.430 115 L N 0.207 121.445 121.223 0.025 0.000 2.141 115 L HA -0.150 4.193 4.340 0.004 0.000 0.209 115 L C 1.970 178.924 176.870 0.140 0.000 1.094 115 L CA 0.843 55.732 54.840 0.082 0.000 0.763 115 L CB -0.145 41.968 42.059 0.089 0.000 0.908 115 L HN 0.236 nan 8.230 nan 0.000 0.437 116 L N -1.535 119.775 121.223 0.145 0.000 2.567 116 L HA 0.071 4.414 4.340 0.004 0.000 0.225 116 L C 1.295 178.233 176.870 0.113 0.000 1.119 116 L CA -0.236 54.687 54.840 0.138 0.000 0.871 116 L CB 0.070 42.215 42.059 0.144 0.000 1.036 116 L HN 0.056 nan 8.230 nan 0.000 0.459 117 S N 0.127 115.885 115.700 0.096 0.000 2.580 117 S HA 0.266 4.739 4.470 0.004 0.000 0.274 117 S C -0.029 174.622 174.600 0.086 0.000 1.329 117 S CA -0.277 57.979 58.200 0.093 0.000 1.036 117 S CB 0.595 63.844 63.200 0.082 0.000 0.919 117 S HN 0.302 nan 8.310 nan 0.000 0.515 118 N N 1.221 119.973 118.700 0.088 0.000 3.201 118 N HA 0.441 5.183 4.740 0.004 0.000 0.344 118 N C 1.015 176.557 175.510 0.053 0.000 1.465 118 N CA -0.764 52.326 53.050 0.067 0.000 0.731 118 N CB 0.552 39.079 38.487 0.067 0.000 1.677 118 N HN 0.587 nan 8.380 nan 0.000 0.631 119 G N -0.623 108.196 108.800 0.031 0.000 2.494 119 G HA2 -0.072 3.891 3.960 0.004 0.000 0.216 119 G HA3 -0.072 3.891 3.960 0.004 0.000 0.216 119 G C -0.274 174.623 174.900 -0.004 0.000 1.140 119 G CA 0.287 45.396 45.100 0.015 0.000 0.801 119 G HN 0.536 nan 8.290 nan 0.000 0.536 120 D N 0.206 120.596 120.400 -0.018 0.000 2.752 120 D HA 0.140 4.783 4.640 0.004 0.000 0.225 120 D C 0.245 176.454 176.300 -0.151 0.000 1.104 120 D CA 0.411 54.345 54.000 -0.109 0.000 0.832 120 D CB 0.446 41.182 40.800 -0.106 0.000 1.161 120 D HN 0.087 nan 8.370 nan 0.000 0.505 121 c N 2.430 120.884 118.600 -0.243 0.000 2.397 121 c HA 0.634 5.206 4.570 0.004 0.000 0.343 121 c C 0.016 173.882 174.090 -0.372 0.000 1.188 121 c CA -0.618 55.617 56.329 -0.156 0.000 1.992 121 c CB 0.624 43.095 42.510 -0.065 0.000 2.358 121 c HN 0.678 nan 8.230 nan 0.000 0.518 122 H N -0.818 118.255 119.070 0.004 0.000 2.894 122 H HA 0.514 5.073 4.556 0.004 0.000 0.368 122 H C -0.676 174.634 175.328 -0.030 0.000 1.181 122 H CA -0.351 55.692 56.048 -0.009 0.000 1.146 122 H CB 1.218 30.980 29.762 -0.001 0.000 1.839 122 H HN 0.510 nan 8.280 nan 0.000 0.557 123 S N 1.619 117.371 115.700 0.086 0.000 2.461 123 S HA 0.431 4.903 4.470 0.004 0.000 0.322 123 S C -0.320 174.194 174.600 -0.143 0.000 1.063 123 S CA -0.699 57.465 58.200 -0.060 0.000 1.120 123 S CB -0.035 63.142 63.200 -0.037 0.000 0.968 123 S HN 0.487 nan 8.310 nan 0.000 0.467 124 V N 1.934 121.692 119.914 -0.261 0.000 3.103 124 V HA 0.811 4.934 4.120 0.004 0.000 0.318 124 V C -1.571 174.184 176.094 -0.565 0.000 1.114 124 V CA -0.847 61.309 62.300 -0.240 0.000 1.020 124 V CB 1.108 32.878 31.823 -0.087 0.000 1.085 124 V HN 0.658 nan 8.190 nan 0.000 0.446 125 Y N 0.213 120.489 120.300 -0.040 0.000 2.512 125 Y HA 0.830 5.383 4.550 0.004 0.000 0.348 125 Y C 0.011 175.871 175.900 -0.067 0.000 0.990 125 Y CA -0.797 57.271 58.100 -0.053 0.000 1.033 125 Y CB 2.131 40.557 38.460 -0.057 0.000 1.259 125 Y HN 0.853 nan 8.280 nan 0.000 0.461 126 R N 1.049 121.622 120.500 0.122 0.000 2.533 126 R HA 0.718 5.060 4.340 0.004 0.000 0.288 126 R C -1.054 175.371 176.300 0.208 0.000 1.039 126 R CA -0.607 55.531 56.100 0.062 0.000 0.909 126 R CB 1.553 31.806 30.300 -0.078 0.000 1.195 126 R HN 0.950 nan 8.270 nan 0.000 0.438 127 G N 1.386 110.305 108.800 0.199 0.000 2.417 127 G HA2 0.573 4.536 3.960 0.004 0.000 0.334 127 G HA3 0.573 4.536 3.960 0.004 0.000 0.334 127 G C -0.657 174.500 174.900 0.429 0.000 1.150 127 G CA -0.372 44.958 45.100 0.383 0.000 0.923 127 G HN 0.644 nan 8.290 nan 0.000 0.485 128 T N -1.899 112.950 114.554 0.491 0.000 2.841 128 T HA 0.537 4.890 4.350 0.004 0.000 0.296 128 T C 0.106 174.946 174.700 0.232 0.000 1.166 128 T CA -0.919 61.411 62.100 0.383 0.000 1.007 128 T CB 2.362 71.521 68.868 0.486 0.000 1.253 128 T HN 0.358 nan 8.240 nan 0.000 0.511 129 K N 0.002 120.500 120.400 0.164 0.000 2.413 129 K HA 0.269 4.592 4.320 0.004 0.000 0.204 129 K C -0.303 176.347 176.600 0.083 0.000 1.041 129 K CA -0.212 56.098 56.287 0.038 0.000 1.082 129 K CB 1.003 33.518 32.500 0.025 0.000 0.871 129 K HN 0.589 nan 8.250 nan 0.000 0.535 130 T N 1.300 115.940 114.554 0.143 0.000 2.792 130 T HA 0.254 4.606 4.350 0.004 0.000 0.280 130 T C -0.587 174.160 174.700 0.079 0.000 0.990 130 T CA -0.667 61.474 62.100 0.068 0.000 0.960 130 T CB 1.624 70.514 68.868 0.037 0.000 0.939 130 T HN -0.000 nan 8.240 nan 0.000 0.439 131 R N 2.362 122.835 120.500 -0.045 0.000 2.489 131 R HA 0.315 4.658 4.340 0.004 0.000 0.287 131 R C -1.376 174.799 176.300 -0.208 0.000 1.053 131 R CA -0.152 55.913 56.100 -0.058 0.000 1.036 131 R CB -0.349 29.866 30.300 -0.142 0.000 0.966 131 R HN 0.448 nan 8.270 nan 0.000 0.432 132 F N 3.949 123.873 119.950 -0.043 0.000 2.436 132 F HA 0.308 4.837 4.527 0.003 0.000 0.340 132 F C 0.126 175.985 175.800 0.099 0.000 1.113 132 F CA -0.380 57.648 58.000 0.047 0.000 1.022 132 F CB 1.261 40.394 39.000 0.221 0.000 1.128 132 F HN 0.461 nan 8.300 nan 0.000 0.466 133 H N 3.234 122.442 119.070 0.230 0.000 2.551 133 H HA 0.128 4.686 4.556 0.003 0.000 0.321 133 H C -1.056 174.419 175.328 0.246 0.000 1.028 133 H CA -0.951 55.207 56.048 0.183 0.000 1.215 133 H CB 0.788 30.602 29.762 0.086 0.000 1.414 133 H HN 0.499 nan 8.280 nan 0.000 0.480 134 Y N 3.292 123.733 120.300 0.235 0.000 2.496 134 Y HA 0.053 4.605 4.550 0.004 0.000 0.334 134 Y C 0.981 176.943 175.900 0.103 0.000 1.080 134 Y CA -0.620 57.575 58.100 0.159 0.000 1.355 134 Y CB 0.640 39.169 38.460 0.115 0.000 1.193 134 Y HN 0.579 nan 8.280 nan 0.000 0.523 135 T N 2.021 116.406 114.554 -0.281 0.000 3.312 135 T HA 0.250 4.603 4.350 0.004 0.000 0.251 135 T C 1.122 175.481 174.700 -0.569 0.000 1.012 135 T CA -0.024 61.880 62.100 -0.326 0.000 0.925 135 T CB -0.956 67.841 68.868 -0.117 0.000 1.049 135 T HN 1.270 nan 8.240 nan 0.000 0.583 136 G N 0.852 108.876 108.800 -1.294 0.000 2.395 136 G HA2 -0.156 3.806 3.960 0.004 0.000 0.300 136 G HA3 -0.156 3.806 3.960 0.004 0.000 0.300 136 G C 0.960 175.637 174.900 -0.372 0.000 0.998 136 G CA 0.082 44.635 45.100 -0.911 0.000 1.046 136 G HN 0.996 nan 8.290 nan 0.000 0.513 137 A N -1.162 121.497 122.820 -0.268 0.000 2.014 137 A HA 0.496 4.818 4.320 0.004 0.000 0.218 137 A C 2.631 180.251 177.584 0.060 0.000 1.163 137 A CA 2.267 54.284 52.037 -0.033 0.000 0.652 137 A CB -0.151 18.869 19.000 0.032 0.000 0.808 137 A HN 2.443 nan 8.150 nan 0.000 0.449 138 G N -2.082 106.829 108.800 0.186 0.000 2.617 138 G HA2 -0.037 3.926 3.960 0.004 0.000 0.197 138 G HA3 -0.037 3.926 3.960 0.004 0.000 0.197 138 G C 0.394 175.398 174.900 0.173 0.000 1.017 138 G CA 0.580 45.779 45.100 0.165 0.000 0.713 138 G HN 1.778 nan 8.290 nan 0.000 0.481 139 S N -1.492 114.316 115.700 0.180 0.000 2.688 139 S HA 0.870 5.343 4.470 0.004 0.000 0.275 139 S C -1.278 173.406 174.600 0.141 0.000 1.175 139 S CA -0.216 58.053 58.200 0.114 0.000 0.818 139 S CB 2.851 66.080 63.200 0.048 0.000 1.157 139 S HN 1.292 nan 8.310 nan 0.000 0.482 140 V N 0.539 120.500 119.914 0.079 0.000 3.012 140 V HA 0.682 4.805 4.120 0.004 0.000 0.307 140 V C -1.010 175.088 176.094 0.008 0.000 1.166 140 V CA -0.678 61.656 62.300 0.056 0.000 0.974 140 V CB 2.203 34.020 31.823 -0.011 0.000 1.040 140 V HN 0.942 nan 8.190 nan 0.000 0.428 141 R N 2.103 122.567 120.500 -0.059 0.000 2.673 141 R HA 0.480 4.823 4.340 0.004 0.000 0.281 141 R C -0.430 175.800 176.300 -0.116 0.000 0.991 141 R CA -0.646 55.404 56.100 -0.084 0.000 0.896 141 R CB 1.940 32.216 30.300 -0.039 0.000 1.201 141 R HN 0.616 nan 8.270 nan 0.000 0.457 142 F N 0.768 120.736 119.950 0.030 0.000 2.456 142 F HA 0.041 4.570 4.527 0.004 0.000 0.298 142 F C 1.980 177.774 175.800 -0.009 0.000 1.104 142 F CA 1.602 59.583 58.000 -0.031 0.000 1.435 142 F CB 0.049 38.979 39.000 -0.118 0.000 1.078 142 F HN 1.010 nan 8.300 nan 0.000 0.546 143 G N -0.100 108.775 108.800 0.125 0.000 4.754 143 G HA2 -0.344 3.618 3.960 0.004 0.000 0.222 143 G HA3 -0.344 3.618 3.960 0.004 0.000 0.222 143 G C 0.559 175.479 174.900 0.032 0.000 1.377 143 G CA 0.304 45.452 45.100 0.080 0.000 0.942 143 G HN 0.499 nan 8.290 nan 0.000 0.671 144 Q N 0.659 120.507 119.800 0.080 0.000 2.317 144 Q HA 0.646 4.988 4.340 0.004 0.000 0.229 144 Q C -0.258 175.742 176.000 0.001 0.000 0.984 144 Q CA -0.834 55.006 55.803 0.061 0.000 0.911 144 Q CB 0.798 29.602 28.738 0.109 0.000 1.217 144 Q HN 0.330 nan 8.270 nan 0.000 0.501 145 F N 0.912 120.832 119.950 -0.050 0.000 2.553 145 F HA 0.147 4.676 4.527 0.004 0.000 0.356 145 F C 0.353 176.114 175.800 -0.065 0.000 1.142 145 F CA 0.488 58.416 58.000 -0.119 0.000 1.322 145 F CB 0.901 39.717 39.000 -0.306 0.000 1.126 145 F HN 0.433 nan 8.300 nan 0.000 0.599 146 T N 1.545 116.082 114.554 -0.029 0.000 2.879 146 T HA 0.413 4.765 4.350 0.004 0.000 0.290 146 T C -0.706 173.910 174.700 -0.139 0.000 0.993 146 T CA -1.046 60.924 62.100 -0.216 0.000 0.975 146 T CB 1.214 69.606 68.868 -0.793 0.000 0.981 146 T HN 0.569 nan 8.240 nan 0.000 0.439 147 S N 2.158 117.820 115.700 -0.063 0.000 2.541 147 S HA 0.852 5.325 4.470 0.004 0.000 0.283 147 S C 0.202 174.690 174.600 -0.187 0.000 1.196 147 S CA -0.713 57.456 58.200 -0.051 0.000 1.062 147 S CB 1.210 64.429 63.200 0.032 0.000 1.009 147 S HN 0.849 nan 8.310 nan 0.000 0.502 148 S N 1.220 116.829 115.700 -0.152 0.000 2.851 148 S HA 0.862 5.334 4.470 0.004 0.000 0.313 148 S C -0.600 173.947 174.600 -0.088 0.000 1.163 148 S CA -0.807 57.301 58.200 -0.153 0.000 0.850 148 S CB 1.367 64.484 63.200 -0.138 0.000 1.245 148 S HN 0.977 nan 8.310 nan 0.000 0.558 149 S N -1.006 114.687 115.700 -0.011 0.000 2.546 149 S HA 0.544 5.017 4.470 0.004 0.000 0.274 149 S C 0.219 174.920 174.600 0.170 0.000 1.121 149 S CA -0.882 57.356 58.200 0.063 0.000 0.887 149 S CB 1.094 64.321 63.200 0.044 0.000 1.094 149 S HN 0.678 nan 8.310 nan 0.000 0.474 150 L N 2.057 123.383 121.223 0.172 0.000 2.291 150 L HA 0.154 4.497 4.340 0.004 0.000 0.214 150 L C 1.240 178.258 176.870 0.247 0.000 1.120 150 L CA 0.555 55.517 54.840 0.203 0.000 0.799 150 L CB -0.082 42.063 42.059 0.143 0.000 0.925 150 L HN 0.562 nan 8.230 nan 0.000 0.446 151 S N 0.085 115.881 115.700 0.159 0.000 2.422 151 S HA 0.098 4.571 4.470 0.004 0.000 0.298 151 S C 0.995 175.534 174.600 -0.101 0.000 1.118 151 S CA -0.645 57.578 58.200 0.038 0.000 1.083 151 S CB 1.187 64.412 63.200 0.042 0.000 0.971 151 S HN 0.171 nan 8.310 nan 0.000 0.478 152 K N 4.444 124.541 120.400 -0.505 0.000 2.148 152 K HA -0.071 4.251 4.320 0.004 0.000 0.204 152 K C 1.966 178.361 176.600 -0.342 0.000 1.050 152 K CA 1.181 56.936 56.287 -0.888 0.000 0.942 152 K CB -0.116 31.569 32.500 -1.357 0.000 0.724 152 K HN 0.675 nan 8.250 nan 0.000 0.446 153 K N 0.480 120.756 120.400 -0.207 0.000 2.057 153 K HA -0.118 4.205 4.320 0.004 0.000 0.207 153 K C 1.836 178.436 176.600 -0.001 0.000 1.049 153 K CA 1.362 57.595 56.287 -0.090 0.000 0.931 153 K CB 0.059 32.528 32.500 -0.052 0.000 0.714 153 K HN 0.003 nan 8.250 nan 0.000 0.440 154 V N 1.260 121.200 119.914 0.043 0.000 2.261 154 V HA -0.241 3.882 4.120 0.004 0.000 0.246 154 V C 2.419 178.685 176.094 0.286 0.000 1.047 154 V CA 2.027 64.429 62.300 0.171 0.000 1.015 154 V CB -0.762 31.168 31.823 0.178 0.000 0.642 154 V HN 0.500 nan 8.190 nan 0.000 0.446 155 A N -1.087 121.828 122.820 0.157 0.000 2.024 155 A HA -0.287 4.036 4.320 0.004 0.000 0.220 155 A C 2.130 179.839 177.584 0.208 0.000 1.164 155 A CA 1.963 54.104 52.037 0.174 0.000 0.643 155 A CB -0.424 18.632 19.000 0.093 0.000 0.806 155 A HN 0.678 nan 8.150 nan 0.000 0.451 156 Q N 0.273 120.116 119.800 0.073 0.000 2.376 156 Q HA 0.041 4.384 4.340 0.004 0.000 0.206 156 Q C 0.950 177.050 176.000 0.168 0.000 0.921 156 Q CA 0.328 56.133 55.803 0.004 0.000 0.911 156 Q CB 0.027 28.676 28.738 -0.149 0.000 1.032 156 Q HN 0.771 nan 8.270 nan 0.000 0.510 157 S N 0.902 116.695 115.700 0.156 0.000 2.550 157 S HA -0.073 4.399 4.470 0.004 0.000 0.285 157 S C 0.936 175.587 174.600 0.084 0.000 1.326 157 S CA -0.257 57.999 58.200 0.094 0.000 1.037 157 S CB 0.614 63.842 63.200 0.046 0.000 0.838 157 S HN 0.153 nan 8.310 nan 0.000 0.519 158 Q N 0.747 120.561 119.800 0.024 0.000 2.561 158 Q HA -0.047 4.295 4.340 0.004 0.000 0.217 158 Q C 1.235 177.175 176.000 -0.100 0.000 0.980 158 Q CA 0.745 56.544 55.803 -0.005 0.000 0.927 158 Q CB -0.368 28.356 28.738 -0.024 0.000 0.980 158 Q HN 0.725 nan 8.270 nan 0.000 0.525 159 E N -0.743 119.314 120.200 -0.238 0.000 2.122 159 E HA -0.012 4.341 4.350 0.004 0.000 0.190 159 E C 1.111 177.352 176.600 -0.599 0.000 0.977 159 E CA 0.794 56.868 56.400 -0.543 0.000 0.820 159 E CB 0.052 29.184 29.700 -0.947 0.000 0.770 159 E HN 0.394 nan 8.360 nan 0.000 0.462 160 F N -1.646 118.370 119.950 0.109 0.000 2.667 160 F HA 0.246 4.776 4.527 0.004 0.000 0.288 160 F C 0.834 176.755 175.800 0.201 0.000 1.086 160 F CA -0.548 57.534 58.000 0.137 0.000 1.297 160 F CB 0.171 39.256 39.000 0.142 0.000 1.059 160 F HN -0.152 nan 8.300 nan 0.000 0.624 161 F N 0.740 120.809 119.950 0.199 0.000 2.541 161 F HA 0.685 5.213 4.527 0.002 0.000 0.331 161 F C 0.073 175.919 175.800 0.076 0.000 1.057 161 F CA -0.698 57.388 58.000 0.143 0.000 0.975 161 F CB 1.516 40.597 39.000 0.136 0.000 1.246 161 F HN -0.099 nan 8.300 nan 0.000 0.484 162 S N 1.701 116.662 115.700 -1.232 0.000 2.627 162 S HA 0.208 4.681 4.470 0.004 0.000 0.268 162 S C -0.505 173.451 174.600 -1.073 0.000 1.130 162 S CA -0.789 56.917 58.200 -0.824 0.000 0.819 162 S CB 1.016 63.990 63.200 -0.377 0.000 1.100 162 S HN 0.641 nan 8.310 nan 0.000 0.465 163 D N 0.619 120.738 120.400 -0.470 0.000 2.149 163 D HA -0.126 4.517 4.640 0.004 0.000 0.198 163 D C 1.374 177.627 176.300 -0.078 0.000 0.990 163 D CA 1.757 55.633 54.000 -0.207 0.000 0.839 163 D CB -0.421 40.333 40.800 -0.076 0.000 0.948 163 D HN 0.745 nan 8.370 nan 0.000 0.460 164 H N -0.044 118.904 119.070 -0.203 0.000 2.545 164 H HA 0.083 4.641 4.556 0.003 0.000 0.282 164 H C 1.552 176.813 175.328 -0.112 0.000 1.020 164 H CA 0.097 56.072 56.048 -0.121 0.000 1.243 164 H CB 0.393 30.097 29.762 -0.097 0.000 1.377 164 H HN 0.042 nan 8.280 nan 0.000 0.581 165 G N -0.281 108.455 108.800 -0.107 0.000 2.641 165 G HA2 0.348 4.310 3.960 0.004 0.000 0.239 165 G HA3 0.348 4.310 3.960 0.004 0.000 0.239 165 G C -0.561 174.426 174.900 0.145 0.000 1.402 165 G CA -0.332 44.756 45.100 -0.019 0.000 1.046 165 G HN 0.077 nan 8.290 nan 0.000 0.565 166 T N -0.384 114.348 114.554 0.297 0.000 2.900 166 T HA 0.475 4.828 4.350 0.004 0.000 0.295 166 T C -1.414 173.429 174.700 0.239 0.000 1.044 166 T CA -0.273 61.963 62.100 0.227 0.000 0.995 166 T CB 1.933 70.775 68.868 -0.044 0.000 1.072 166 T HN 0.426 nan 8.240 nan 0.000 0.473 167 L N 2.978 124.195 121.223 -0.009 0.000 2.316 167 L HA 0.650 4.993 4.340 0.004 0.000 0.280 167 L C -1.583 175.126 176.870 -0.269 0.000 1.006 167 L CA -0.491 54.274 54.840 -0.125 0.000 0.836 167 L CB 0.041 41.913 42.059 -0.312 0.000 1.221 167 L HN 0.526 nan 8.230 nan 0.000 0.418 168 F N 5.703 125.598 119.950 -0.090 0.000 2.410 168 F HA 0.456 4.987 4.527 0.006 0.000 0.348 168 F C 0.406 176.055 175.800 -0.252 0.000 1.106 168 F CA -0.252 57.643 58.000 -0.174 0.000 1.163 168 F CB 0.911 39.844 39.000 -0.111 0.000 1.129 168 F HN 0.255 nan 8.300 nan 0.000 0.516 169 I N 5.781 126.193 120.570 -0.264 0.000 2.359 169 I HA 0.358 4.531 4.170 0.004 0.000 0.284 169 I C -0.614 175.332 176.117 -0.285 0.000 1.018 169 I CA -0.274 60.786 61.300 -0.400 0.000 1.173 169 I CB 0.712 38.309 38.000 -0.671 0.000 1.326 169 I HN 0.427 nan 8.210 nan 0.000 0.462 170 I N 6.027 126.421 120.570 -0.294 0.000 2.474 170 I HA 0.375 4.548 4.170 0.004 0.000 0.294 170 I C -0.071 175.959 176.117 -0.144 0.000 1.005 170 I CA -0.767 60.404 61.300 -0.215 0.000 1.113 170 I CB 2.097 39.974 38.000 -0.206 0.000 1.289 170 I HN 0.454 nan 8.210 nan 0.000 0.436 171 K N 4.470 124.846 120.400 -0.040 0.000 2.316 171 K HA 0.438 4.760 4.320 0.004 0.000 0.267 171 K C -0.839 175.843 176.600 0.137 0.000 1.025 171 K CA -0.169 56.137 56.287 0.033 0.000 0.896 171 K CB 1.405 33.934 32.500 0.048 0.000 1.124 171 K HN 0.715 nan 8.250 nan 0.000 0.451 172 T N 1.884 116.520 114.554 0.137 0.000 2.912 172 T HA 0.387 4.740 4.350 0.004 0.000 0.288 172 T C 0.116 174.897 174.700 0.134 0.000 1.030 172 T CA -0.645 61.568 62.100 0.188 0.000 1.020 172 T CB 1.018 69.994 68.868 0.180 0.000 1.056 172 T HN 0.767 nan 8.240 nan 0.000 0.480 173 c N 3.182 121.839 118.600 0.095 0.000 3.642 173 c HA 0.408 4.980 4.570 0.004 0.000 0.305 173 c C 1.800 175.929 174.090 0.066 0.000 1.492 173 c CA -0.385 55.984 56.329 0.066 0.000 1.809 173 c CB -0.902 41.624 42.510 0.026 0.000 2.639 173 c HN 0.813 nan 8.230 nan 0.000 0.672 174 L N 0.651 121.903 121.223 0.049 0.000 2.664 174 L HA 0.285 4.627 4.340 0.004 0.000 0.233 174 L C 1.521 178.408 176.870 0.028 0.000 1.113 174 L CA 0.234 55.088 54.840 0.023 0.000 0.896 174 L CB -0.266 41.764 42.059 -0.048 0.000 1.163 174 L HN 0.389 nan 8.230 nan 0.000 0.497 175 G N 0.703 109.540 108.800 0.062 0.000 2.441 175 G HA2 0.362 4.325 3.960 0.004 0.000 0.243 175 G HA3 0.362 4.325 3.960 0.004 0.000 0.243 175 G C -0.584 174.351 174.900 0.057 0.000 1.281 175 G CA -0.029 45.097 45.100 0.043 0.000 0.854 175 G HN -0.110 nan 8.290 nan 0.000 0.560 176 V N 2.333 122.261 119.914 0.024 0.000 2.628 176 V HA 0.223 4.345 4.120 0.004 0.000 0.306 176 V C -0.762 175.369 176.094 0.061 0.000 1.045 176 V CA -0.973 61.360 62.300 0.056 0.000 0.905 176 V CB 1.792 33.651 31.823 0.060 0.000 0.997 176 V HN 0.670 nan 8.190 nan 0.000 0.436 177 Y N 6.014 126.276 120.300 -0.064 0.000 2.531 177 Y HA 0.385 4.937 4.550 0.004 0.000 0.347 177 Y C 0.835 176.796 175.900 0.100 0.000 1.024 177 Y CA -0.861 57.215 58.100 -0.041 0.000 1.306 177 Y CB 0.658 39.092 38.460 -0.042 0.000 1.149 177 Y HN 0.617 nan 8.280 nan 0.000 0.527 178 I N 3.445 123.941 120.570 -0.123 0.000 3.531 178 I HA 0.303 4.475 4.170 0.004 0.000 0.341 178 I C 1.410 177.496 176.117 -0.052 0.000 1.550 178 I CA -0.350 60.996 61.300 0.077 0.000 1.087 178 I CB 0.259 38.322 38.000 0.105 0.000 1.408 178 I HN 0.480 nan 8.210 nan 0.000 0.484 179 K N 1.882 121.969 120.400 -0.520 0.000 2.032 179 K HA -0.154 4.169 4.320 0.004 0.000 0.209 179 K C 1.492 177.981 176.600 -0.185 0.000 1.048 179 K CA 1.749 57.788 56.287 -0.412 0.000 0.927 179 K CB 0.155 32.252 32.500 -0.672 0.000 0.712 179 K HN 0.395 nan 8.250 nan 0.000 0.441 180 E N -0.275 119.795 120.200 -0.216 0.000 2.401 180 E HA -0.154 4.199 4.350 0.004 0.000 0.199 180 E C 1.565 177.952 176.600 -0.355 0.000 1.023 180 E CA 0.928 57.158 56.400 -0.284 0.000 0.859 180 E CB -0.068 29.398 29.700 -0.391 0.000 0.780 180 E HN 0.401 nan 8.360 nan 0.000 0.523 181 F N 0.083 120.028 119.950 -0.010 0.000 2.500 181 F HA 0.118 4.647 4.527 0.004 0.000 0.285 181 F C 1.610 177.390 175.800 -0.033 0.000 1.088 181 F CA -0.101 57.912 58.000 0.022 0.000 1.432 181 F CB -0.100 38.931 39.000 0.052 0.000 1.131 181 F HN -0.255 nan 8.300 nan 0.000 0.582 182 S N -0.304 115.498 115.700 0.170 0.000 2.584 182 S HA 0.026 4.499 4.470 0.004 0.000 0.270 182 S C 0.887 175.545 174.600 0.096 0.000 1.346 182 S CA -0.454 57.848 58.200 0.169 0.000 1.018 182 S CB 0.289 63.588 63.200 0.165 0.000 0.899 182 S HN 0.145 nan 8.310 nan 0.000 0.542 183 F N 2.243 122.231 119.950 0.063 0.000 2.604 183 F HA 0.096 4.625 4.527 0.004 0.000 0.298 183 F C 2.044 177.867 175.800 0.037 0.000 1.131 183 F CA 0.378 58.405 58.000 0.045 0.000 1.457 183 F CB -0.341 38.681 39.000 0.038 0.000 1.095 183 F HN 0.493 nan 8.300 nan 0.000 0.574 184 R N 1.180 121.810 120.500 0.217 0.000 2.277 184 R HA -0.121 4.222 4.340 0.004 0.000 0.199 184 R C -0.847 175.505 176.300 0.088 0.000 1.020 184 R CA 1.310 57.495 56.100 0.141 0.000 0.911 184 R CB -2.112 28.264 30.300 0.127 0.000 0.725 184 R HN 0.069 nan 8.270 nan 0.000 0.483 185 P HA 0.093 nan 4.420 nan 0.000 0.270 185 P C -1.021 176.307 177.300 0.047 0.000 1.754 185 P CA 0.237 63.359 63.100 0.036 0.000 1.202 185 P CB 0.357 32.051 31.700 -0.011 0.000 1.592 186 D N -0.714 119.729 120.400 0.071 0.000 2.349 186 D HA -0.089 4.554 4.640 0.004 0.000 0.215 186 D C 0.968 177.329 176.300 0.102 0.000 1.016 186 D CA 0.282 54.330 54.000 0.079 0.000 0.870 186 D CB -0.073 40.770 40.800 0.071 0.000 0.917 186 D HN 0.270 nan 8.370 nan 0.000 0.524 187 Q N 0.521 120.390 119.800 0.116 0.000 2.415 187 Q HA -0.005 4.338 4.340 0.004 0.000 0.206 187 Q C -0.323 175.742 176.000 0.109 0.000 0.946 187 Q CA -0.037 55.850 55.803 0.141 0.000 0.951 187 Q CB 0.062 28.912 28.738 0.187 0.000 1.026 187 Q HN 0.134 nan 8.270 nan 0.000 0.510 188 E N -0.053 120.214 120.200 0.112 0.000 2.165 188 E HA -0.222 4.131 4.350 0.004 0.000 0.203 188 E C -0.475 176.211 176.600 0.143 0.000 1.335 188 E CA 0.930 57.436 56.400 0.178 0.000 0.708 188 E CB -1.572 28.264 29.700 0.227 0.000 1.105 188 E HN 0.464 nan 8.360 nan 0.000 0.346 189 A N 0.051 122.893 122.820 0.037 0.000 2.407 189 A HA 0.445 4.768 4.320 0.004 0.000 0.248 189 A C 0.355 177.953 177.584 0.022 0.000 1.082 189 A CA -0.291 51.754 52.037 0.014 0.000 0.785 189 A CB 1.053 20.055 19.000 0.004 0.000 1.020 189 A HN 0.112 nan 8.150 nan 0.000 0.489 190 V N 3.502 123.427 119.914 0.018 0.000 2.483 190 V HA 0.289 4.411 4.120 0.004 0.000 0.297 190 V C -0.667 175.418 176.094 -0.014 0.000 1.027 190 V CA -0.508 61.794 62.300 0.003 0.000 0.855 190 V CB 1.343 33.137 31.823 -0.049 0.000 0.995 190 V HN 0.812 nan 8.190 nan 0.000 0.424 191 L N 6.829 128.053 121.223 0.002 0.000 2.290 191 L HA 0.579 4.922 4.340 0.004 0.000 0.284 191 L C -0.369 176.490 176.870 -0.019 0.000 1.078 191 L CA 0.373 55.219 54.840 0.011 0.000 0.815 191 L CB 0.792 42.862 42.059 0.018 0.000 1.162 191 L HN 0.506 nan 8.230 nan 0.000 0.435 192 I N 7.636 128.175 120.570 -0.051 0.000 2.378 192 I HA 0.385 4.558 4.170 0.004 0.000 0.291 192 I C -2.043 173.949 176.117 -0.210 0.000 0.992 192 I CA -1.961 59.281 61.300 -0.096 0.000 1.154 192 I CB 1.786 39.745 38.000 -0.068 0.000 1.315 192 I HN 0.523 nan 8.210 nan 0.000 0.448 193 P HA 0.041 nan 4.420 nan 0.000 0.271 193 P C 0.741 177.583 177.300 -0.763 0.000 1.216 193 P CA -0.099 62.489 63.100 -0.854 0.000 0.776 193 P CB 1.007 31.955 31.700 -1.254 0.000 0.881 194 G N 1.763 110.076 108.800 -0.813 0.000 2.625 194 G HA2 -0.204 3.759 3.960 0.004 0.000 0.214 194 G HA3 -0.204 3.759 3.960 0.004 0.000 0.214 194 G C 0.752 175.525 174.900 -0.212 0.000 1.132 194 G CA 0.233 45.124 45.100 -0.348 0.000 0.782 194 G HN 0.658 nan 8.290 nan 0.000 0.538 195 Y N -0.600 119.569 120.300 -0.218 0.000 2.468 195 Y HA 0.477 5.030 4.550 0.005 0.000 0.268 195 Y C 0.690 176.479 175.900 -0.186 0.000 1.177 195 Y CA -1.656 56.336 58.100 -0.179 0.000 1.265 195 Y CB -0.417 37.931 38.460 -0.187 0.000 1.103 195 Y HN 0.156 nan 8.280 nan 0.000 0.522 196 E N 1.465 121.495 120.200 -0.284 0.000 2.354 196 E HA 0.394 4.747 4.350 0.004 0.000 0.269 196 E C -1.079 175.224 176.600 -0.495 0.000 1.036 196 E CA -0.481 55.718 56.400 -0.335 0.000 0.876 196 E CB 1.008 30.477 29.700 -0.386 0.000 1.009 196 E HN 0.147 nan 8.360 nan 0.000 0.416 197 V N 5.191 124.805 119.914 -0.500 0.000 2.459 197 V HA 0.212 4.335 4.120 0.004 0.000 0.295 197 V C -1.098 174.619 176.094 -0.628 0.000 1.029 197 V CA -0.656 61.368 62.300 -0.460 0.000 0.874 197 V CB 0.902 32.604 31.823 -0.202 0.000 0.985 197 V HN 0.582 nan 8.190 nan 0.000 0.438 198 Y N 3.248 123.497 120.300 -0.086 0.000 2.417 198 Y HA 0.340 4.894 4.550 0.005 0.000 0.336 198 Y C 1.256 177.119 175.900 -0.063 0.000 0.961 198 Y CA -0.466 57.586 58.100 -0.080 0.000 1.215 198 Y CB 1.112 39.498 38.460 -0.123 0.000 1.120 198 Y HN 0.607 nan 8.280 nan 0.000 0.499 199 Q N 1.868 121.691 119.800 0.038 0.000 2.488 199 Q HA -0.047 4.296 4.340 0.004 0.000 0.211 199 Q C 0.346 176.366 176.000 0.034 0.000 0.967 199 Q CA 0.731 56.548 55.803 0.025 0.000 0.926 199 Q CB 0.445 29.186 28.738 0.005 0.000 0.992 199 Q HN 0.413 nan 8.270 nan 0.000 0.506 200 K N 0.761 121.188 120.400 0.045 0.000 2.535 200 K HA 0.375 4.697 4.320 0.004 0.000 0.253 200 K C -1.655 174.931 176.600 -0.022 0.000 0.953 200 K CA -0.349 55.948 56.287 0.016 0.000 0.863 200 K CB 1.482 33.996 32.500 0.024 0.000 1.111 200 K HN -0.185 nan 8.250 nan 0.000 0.431 201 V N 4.257 124.109 119.914 -0.103 0.000 2.555 201 V HA 0.577 4.700 4.120 0.004 0.000 0.302 201 V C -0.552 175.440 176.094 -0.170 0.000 1.038 201 V CA -0.891 61.257 62.300 -0.253 0.000 0.887 201 V CB 1.675 33.056 31.823 -0.736 0.000 0.991 201 V HN 0.777 nan 8.190 nan 0.000 0.434 202 R N 1.911 122.363 120.500 -0.079 0.000 2.510 202 R HA 0.533 4.876 4.340 0.004 0.000 0.287 202 R C -1.132 175.232 176.300 0.106 0.000 1.084 202 R CA -0.289 55.816 56.100 0.008 0.000 0.934 202 R CB 1.967 32.263 30.300 -0.007 0.000 1.201 202 R HN 0.765 nan 8.270 nan 0.000 0.431 203 T N 3.632 118.235 114.554 0.081 0.000 2.799 203 T HA 0.224 4.577 4.350 0.004 0.000 0.286 203 T C -0.821 173.944 174.700 0.108 0.000 0.973 203 T CA -0.266 61.898 62.100 0.107 0.000 1.035 203 T CB 1.361 70.283 68.868 0.090 0.000 0.932 203 T HN 0.506 nan 8.240 nan 0.000 0.469 204 Q N 2.206 122.105 119.800 0.166 0.000 2.310 204 Q HA 0.529 4.871 4.340 0.004 0.000 0.270 204 Q C 0.473 176.550 176.000 0.128 0.000 1.025 204 Q CA -0.158 55.736 55.803 0.152 0.000 0.772 204 Q CB 1.010 29.915 28.738 0.279 0.000 1.253 204 Q HN 0.994 nan 8.270 nan 0.000 0.450 205 G N 2.120 110.967 108.800 0.079 0.000 2.601 205 G HA2 -0.362 3.600 3.960 0.004 0.000 0.252 205 G HA3 -0.362 3.600 3.960 0.004 0.000 0.252 205 G C -0.317 174.623 174.900 0.068 0.000 1.294 205 G CA 0.466 45.639 45.100 0.123 0.000 0.912 205 G HN 0.708 nan 8.290 nan 0.000 0.574 206 Y N 1.213 121.576 120.300 0.104 0.000 2.478 206 Y HA 0.232 4.787 4.550 0.008 0.000 0.261 206 Y C 2.134 178.113 175.900 0.132 0.000 1.127 206 Y CA 1.066 59.237 58.100 0.119 0.000 1.288 206 Y CB 0.298 38.824 38.460 0.111 0.000 1.084 206 Y HN 0.619 nan 8.280 nan 0.000 0.530 207 N N -1.305 117.554 118.700 0.265 0.000 2.240 207 N HA 0.109 4.851 4.740 0.004 0.000 0.240 207 N C -0.795 174.778 175.510 0.105 0.000 1.277 207 N CA -0.175 53.007 53.050 0.219 0.000 0.873 207 N CB 0.148 38.831 38.487 0.326 0.000 1.222 207 N HN 0.018 nan 8.380 nan 0.000 0.507 208 E N 0.793 121.026 120.200 0.054 0.000 2.210 208 E HA 0.474 4.826 4.350 0.004 0.000 0.266 208 E C -0.892 175.658 176.600 -0.083 0.000 0.883 208 E CA -0.668 55.693 56.400 -0.064 0.000 0.761 208 E CB 2.387 32.100 29.700 0.022 0.000 1.156 208 E HN 0.164 nan 8.360 nan 0.000 0.412 209 I N 3.150 123.549 120.570 -0.285 0.000 2.512 209 I HA 0.312 4.485 4.170 0.004 0.000 0.287 209 I C -1.085 174.887 176.117 -0.242 0.000 1.069 209 I CA -0.726 60.469 61.300 -0.174 0.000 1.056 209 I CB 1.092 38.936 38.000 -0.260 0.000 1.229 209 I HN 0.372 nan 8.210 nan 0.000 0.429 210 F N 6.437 126.347 119.950 -0.067 0.000 2.408 210 F HA 0.528 5.057 4.527 0.003 0.000 0.344 210 F C -0.069 175.668 175.800 -0.105 0.000 1.112 210 F CA -0.521 57.440 58.000 -0.065 0.000 1.096 210 F CB 1.160 40.129 39.000 -0.052 0.000 1.129 210 F HN 0.135 nan 8.300 nan 0.000 0.486 211 L N 4.574 125.787 121.223 -0.017 0.000 2.343 211 L HA 0.489 4.832 4.340 0.004 0.000 0.278 211 L C -0.681 176.171 176.870 -0.031 0.000 0.996 211 L CA -0.456 54.296 54.840 -0.147 0.000 0.831 211 L CB 1.311 43.030 42.059 -0.567 0.000 1.232 211 L HN 0.594 nan 8.230 nan 0.000 0.413 212 D N 0.729 121.175 120.400 0.076 0.000 2.714 212 D HA 0.328 4.970 4.640 0.004 0.000 0.278 212 D C -0.157 176.228 176.300 0.142 0.000 1.102 212 D CA -0.489 53.580 54.000 0.114 0.000 1.108 212 D CB 2.096 42.939 40.800 0.071 0.000 1.444 212 D HN 0.350 nan 8.370 nan 0.000 0.568 213 S N 0.691 116.446 115.700 0.092 0.000 3.608 213 S HA -0.101 4.371 4.470 0.004 0.000 0.382 213 S C -2.480 172.149 174.600 0.049 0.000 0.945 213 S CA -0.168 58.065 58.200 0.056 0.000 1.256 213 S CB -1.201 62.019 63.200 0.034 0.000 0.913 213 S HN 0.289 nan 8.310 nan 0.000 0.518 214 P HA 0.363 nan 4.420 nan 0.000 0.271 214 P C -0.223 177.024 177.300 -0.089 0.000 1.216 214 P CA 0.100 63.170 63.100 -0.051 0.000 0.776 214 P CB 0.864 32.588 31.700 0.041 0.000 0.881 215 K N 2.001 122.305 120.400 -0.161 0.000 2.532 215 K HA 0.397 4.719 4.320 0.004 0.000 0.265 215 K C -1.041 175.494 176.600 -0.108 0.000 0.948 215 K CA -0.986 55.241 56.287 -0.100 0.000 0.842 215 K CB 2.349 34.804 32.500 -0.074 0.000 1.392 215 K HN 0.295 nan 8.250 nan 0.000 0.436 216 R N 3.339 123.807 120.500 -0.055 0.000 2.215 216 R HA 0.299 4.642 4.340 0.004 0.000 0.336 216 R C -0.983 175.296 176.300 -0.034 0.000 0.996 216 R CA -0.360 55.728 56.100 -0.020 0.000 0.847 216 R CB 0.763 31.075 30.300 0.019 0.000 1.127 216 R HN 0.513 nan 8.270 nan 0.000 0.465 217 K N 2.830 123.205 120.400 -0.042 0.000 2.295 217 K HA 0.355 4.677 4.320 0.004 0.000 0.239 217 K C -0.422 176.129 176.600 -0.082 0.000 0.991 217 K CA -0.999 55.252 56.287 -0.060 0.000 0.845 217 K CB 1.924 34.387 32.500 -0.062 0.000 1.197 217 K HN 0.365 nan 8.250 nan 0.000 0.441 218 K N 0.711 121.052 120.400 -0.098 0.000 2.336 218 K HA 0.107 4.430 4.320 0.004 0.000 0.262 218 K C -0.034 176.477 176.600 -0.148 0.000 0.992 218 K CA 0.169 56.375 56.287 -0.136 0.000 0.927 218 K CB 0.684 33.111 32.500 -0.122 0.000 0.956 218 K HN 0.434 nan 8.250 nan 0.000 0.495 219 S N 0.449 116.029 115.700 -0.200 0.000 2.722 219 S HA 0.131 4.604 4.470 0.004 0.000 0.292 219 S C 0.819 175.296 174.600 -0.205 0.000 1.135 219 S CA -0.784 57.298 58.200 -0.198 0.000 1.003 219 S CB 1.051 64.086 63.200 -0.275 0.000 1.067 219 S HN 0.569 nan 8.310 nan 0.000 0.546 220 N N -0.821 117.749 118.700 -0.216 0.000 2.446 220 N HA 0.059 4.802 4.740 0.004 0.000 0.179 220 N C -0.855 174.346 175.510 -0.515 0.000 1.054 220 N CA 0.746 53.594 53.050 -0.336 0.000 0.905 220 N CB 0.097 38.371 38.487 -0.355 0.000 0.973 220 N HN 0.426 nan 8.380 nan 0.000 0.448 221 Y N 0.008 120.140 120.300 -0.280 0.000 2.485 221 Y HA 0.462 5.015 4.550 0.004 0.000 0.345 221 Y C -0.570 175.079 175.900 -0.418 0.000 0.998 221 Y CA -1.237 56.658 58.100 -0.343 0.000 1.059 221 Y CB 1.715 39.868 38.460 -0.512 0.000 1.234 221 Y HN -0.181 nan 8.280 nan 0.000 0.461 222 N N 0.284 118.874 118.700 -0.183 0.000 2.542 222 N HA 0.285 5.027 4.740 0.004 0.000 0.288 222 N C -1.256 174.150 175.510 -0.173 0.000 1.115 222 N CA -0.420 52.482 53.050 -0.247 0.000 0.924 222 N CB 0.903 39.278 38.487 -0.187 0.000 1.526 222 N HN 0.709 nan 8.380 nan 0.000 0.515 223 c N 2.697 121.179 118.600 -0.197 0.000 4.268 223 c HA -0.168 4.405 4.570 0.004 0.000 0.299 223 c C 1.824 175.901 174.090 -0.023 0.000 1.429 223 c CA 0.370 56.689 56.329 -0.016 0.000 2.018 223 c CB -2.715 39.801 42.510 0.011 0.000 1.277 223 c HN 0.808 nan 8.230 nan 0.000 0.767 224 L N -0.241 120.925 121.223 -0.096 0.000 2.081 224 L HA -0.116 4.227 4.340 0.004 0.000 0.212 224 L C 1.713 178.415 176.870 -0.281 0.000 1.080 224 L CA 2.306 57.022 54.840 -0.208 0.000 0.754 224 L CB -0.378 41.477 42.059 -0.339 0.000 0.893 224 L HN 0.576 nan 8.230 nan 0.000 0.433 225 Y N -1.114 119.277 120.300 0.152 0.000 2.607 225 Y HA 0.351 4.903 4.550 0.004 0.000 0.266 225 Y C 1.447 177.367 175.900 0.035 0.000 1.178 225 Y CA -0.332 57.825 58.100 0.094 0.000 1.226 225 Y CB -0.837 37.688 38.460 0.108 0.000 1.144 225 Y HN 0.178 nan 8.280 nan 0.000 0.528 226 S N 0.000 115.775 115.700 0.125 0.000 2.498 226 S HA 0.000 4.473 4.470 0.004 0.000 0.327 226 S CA 0.000 58.226 58.200 0.043 0.000 1.107 226 S CB 0.000 63.217 63.200 0.028 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517