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 2flm_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND XXPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.989 174.990 -0.001 0.000 1.270 10 C CA 0.000 59.022 59.018 0.007 0.000 1.963 10 C CB 0.000 27.762 27.740 0.036 0.000 2.134 11 P HA 0.116 nan 4.420 nan 0.000 0.241 11 P C -0.019 177.223 177.300 -0.097 0.000 1.191 11 P CA 0.498 63.607 63.100 0.015 0.000 0.771 11 P CB 0.472 32.258 31.700 0.142 0.000 0.929 12 L N 0.138 121.223 121.223 -0.229 0.000 2.476 12 L HA 0.600 4.940 4.340 0.000 0.000 0.269 12 L C -1.151 175.622 176.870 -0.162 0.000 0.965 12 L CA -0.794 53.886 54.840 -0.266 0.000 0.845 12 L CB 2.072 43.795 42.059 -0.561 0.000 1.259 12 L HN -0.218 nan 8.230 nan 0.000 0.403 13 M N 5.335 124.859 119.600 -0.127 0.000 2.457 13 M HA 0.651 5.131 4.480 0.000 0.000 0.300 13 M C -1.969 174.231 176.300 -0.167 0.000 1.141 13 M CA -0.568 54.629 55.300 -0.171 0.000 0.901 13 M CB 2.269 34.772 32.600 -0.162 0.000 1.687 13 M HN 0.367 nan 8.290 nan 0.000 0.449 14 V N 4.100 123.894 119.914 -0.200 0.000 2.604 14 V HA 0.595 4.715 4.120 0.000 0.000 0.305 14 V C -0.663 175.324 176.094 -0.178 0.000 1.043 14 V CA -0.802 61.405 62.300 -0.156 0.000 0.888 14 V CB 2.184 33.931 31.823 -0.126 0.000 0.995 14 V HN 0.852 nan 8.190 nan 0.000 0.429 15 K N 2.863 123.182 120.400 -0.136 0.000 2.427 15 K HA 0.828 5.149 4.320 0.000 0.000 0.252 15 K C -1.922 174.613 176.600 -0.109 0.000 0.931 15 K CA -0.504 55.708 56.287 -0.126 0.000 0.793 15 K CB 2.328 34.770 32.500 -0.097 0.000 1.211 15 K HN 0.478 nan 8.250 nan 0.000 0.426 16 V N 5.228 125.067 119.914 -0.125 0.000 2.531 16 V HA 0.470 4.590 4.120 0.000 0.000 0.301 16 V C -0.646 175.360 176.094 -0.146 0.000 1.034 16 V CA -0.893 61.317 62.300 -0.149 0.000 0.865 16 V CB 1.525 33.214 31.823 -0.223 0.000 0.995 16 V HN 0.677 nan 8.190 nan 0.000 0.424 17 L N 3.239 124.398 121.223 -0.106 0.000 2.346 17 L HA 0.639 4.979 4.340 0.000 0.000 0.274 17 L C -0.771 176.076 176.870 -0.039 0.000 1.007 17 L CA -0.546 54.258 54.840 -0.059 0.000 0.818 17 L CB 2.251 44.304 42.059 -0.009 0.000 1.284 17 L HN 0.589 nan 8.230 nan 0.000 0.424 18 D N 1.610 122.013 120.400 0.006 0.000 2.373 18 D HA 0.347 4.987 4.640 0.000 0.000 0.227 18 D C 0.438 176.846 176.300 0.180 0.000 1.091 18 D CA -0.340 53.733 54.000 0.122 0.000 0.840 18 D CB 2.202 43.086 40.800 0.140 0.000 1.060 18 D HN 0.608 nan 8.370 nan 0.000 0.502 19 A N 3.343 126.306 122.820 0.237 0.000 2.167 19 A HA 0.030 4.350 4.320 0.000 0.000 0.214 19 A C 1.899 179.597 177.584 0.190 0.000 1.151 19 A CA 0.448 52.597 52.037 0.186 0.000 0.735 19 A CB 0.124 19.230 19.000 0.176 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.368 119.711 119.914 0.275 0.000 2.446 20 V HA -0.088 4.032 4.120 0.000 0.000 0.244 20 V C 2.363 178.564 176.094 0.177 0.000 1.039 20 V CA 1.706 64.144 62.300 0.230 0.000 1.045 20 V CB -0.527 31.496 31.823 0.333 0.000 0.681 20 V HN 0.518 nan 8.190 nan 0.000 0.459 21 R N -0.145 120.471 120.500 0.193 0.000 2.308 21 R HA 0.284 4.624 4.340 0.000 0.000 0.202 21 R C 1.331 177.690 176.300 0.099 0.000 0.898 21 R CA 0.655 56.835 56.100 0.134 0.000 1.046 21 R CB 0.455 30.837 30.300 0.137 0.000 1.026 21 R HN 0.525 nan 8.270 nan 0.000 0.512 22 G N 2.370 111.231 108.800 0.102 0.000 2.324 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 22 G C -0.157 174.778 174.900 0.058 0.000 1.079 22 G CA 0.551 45.694 45.100 0.072 0.000 1.026 22 G HN 0.446 nan 8.290 nan 0.000 0.506 23 S N -1.503 114.233 115.700 0.061 0.000 2.638 23 S HA 0.894 5.364 4.470 0.000 0.000 0.274 23 S C -3.092 171.522 174.600 0.024 0.000 1.157 23 S CA -1.426 56.800 58.200 0.043 0.000 0.826 23 S CB 2.961 66.193 63.200 0.052 0.000 1.139 23 S HN 0.154 nan 8.310 nan 0.000 0.474 24 P HA 0.349 nan 4.420 nan 0.000 0.269 24 P C -0.932 176.342 177.300 -0.045 0.000 1.209 24 P CA -0.097 62.986 63.100 -0.028 0.000 0.776 24 P CB 0.180 31.867 31.700 -0.021 0.000 0.876 25 A N 3.960 126.692 122.820 -0.147 0.000 2.316 25 A HA 0.447 4.767 4.320 0.000 0.000 0.311 25 A C 0.155 177.625 177.584 -0.190 0.000 1.339 25 A CA -0.548 51.305 52.037 -0.306 0.000 0.960 25 A CB -0.772 17.758 19.000 -0.783 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 2.037 122.599 120.570 -0.012 0.000 2.440 26 I HA 0.222 4.392 4.170 0.000 0.000 0.294 26 I C 1.218 177.354 176.117 0.031 0.000 0.995 26 I CA -0.396 60.905 61.300 0.003 0.000 1.306 26 I CB 1.072 39.087 38.000 0.025 0.000 1.407 26 I HN 0.921 nan 8.210 nan 0.000 0.501 27 N N 2.750 121.447 118.700 -0.006 0.000 2.747 27 N HA -0.151 4.589 4.740 0.000 0.000 0.249 27 N C -0.939 174.576 175.510 0.008 0.000 1.107 27 N CA -0.142 52.910 53.050 0.003 0.000 0.707 27 N CB -0.200 38.299 38.487 0.020 0.000 1.054 27 N HN 0.307 nan 8.380 nan 0.000 0.555 28 V N 1.449 121.338 119.914 -0.043 0.000 2.461 28 V HA 0.535 4.655 4.120 0.000 0.000 0.275 28 V C 0.996 177.056 176.094 -0.057 0.000 1.047 28 V CA -0.101 62.158 62.300 -0.069 0.000 0.955 28 V CB 1.228 32.927 31.823 -0.206 0.000 0.988 28 V HN 0.359 nan 8.190 nan 0.000 0.471 29 A N 5.471 128.283 122.820 -0.013 0.000 2.440 29 A HA 0.607 4.927 4.320 0.000 0.000 0.251 29 A C -0.331 177.260 177.584 0.012 0.000 1.089 29 A CA -0.137 51.901 52.037 0.002 0.000 0.779 29 A CB 0.396 19.457 19.000 0.101 0.000 1.022 29 A HN 0.722 nan 8.150 nan 0.000 0.492 30 V N 3.763 123.640 119.914 -0.063 0.000 2.638 30 V HA 0.386 4.507 4.120 0.000 0.000 0.306 30 V C -1.042 174.950 176.094 -0.171 0.000 1.052 30 V CA -0.538 61.733 62.300 -0.049 0.000 0.885 30 V CB 1.750 33.515 31.823 -0.098 0.000 0.999 30 V HN 0.995 nan 8.190 nan 0.000 0.424 31 H N 1.977 120.979 119.070 -0.113 0.000 2.529 31 H HA 0.710 5.266 4.556 0.000 0.000 0.348 31 H C -0.609 174.528 175.328 -0.319 0.000 1.079 31 H CA -0.502 55.394 56.048 -0.254 0.000 1.198 31 H CB 2.052 31.671 29.762 -0.238 0.000 1.521 31 H HN 0.442 nan 8.280 nan 0.000 0.514 32 V N 4.633 124.357 119.914 -0.316 0.000 2.435 32 V HA 0.397 4.517 4.120 0.000 0.000 0.290 32 V C -0.615 175.275 176.094 -0.341 0.000 1.030 32 V CA -0.604 61.615 62.300 -0.135 0.000 0.881 32 V CB 0.497 32.396 31.823 0.128 0.000 0.983 32 V HN 0.533 nan 8.190 nan 0.000 0.445 33 F N 2.774 122.822 119.950 0.163 0.000 2.577 33 F HA 0.713 5.240 4.527 0.000 0.000 0.318 33 F C 0.177 176.112 175.800 0.225 0.000 1.065 33 F CA -0.829 57.305 58.000 0.223 0.000 0.929 33 F CB 1.851 40.921 39.000 0.116 0.000 1.237 33 F HN 0.332 nan 8.300 nan 0.000 0.468 34 R N 1.595 122.312 120.500 0.362 0.000 2.664 34 R HA 0.441 4.781 4.340 0.000 0.000 0.286 34 R C -1.002 175.342 176.300 0.072 0.000 0.967 34 R CA -0.889 55.157 56.100 -0.090 0.000 0.933 34 R CB 1.563 31.621 30.300 -0.404 0.000 1.146 34 R HN 0.723 nan 8.270 nan 0.000 0.468 35 K N 2.135 122.421 120.400 -0.190 0.000 2.297 35 K HA 0.306 4.626 4.320 0.000 0.000 0.286 35 K C -0.777 175.636 176.600 -0.311 0.000 1.053 35 K CA -0.174 55.840 56.287 -0.454 0.000 0.940 35 K CB 1.254 33.361 32.500 -0.656 0.000 1.019 35 K HN 0.660 nan 8.250 nan 0.000 0.475 36 A N 2.959 125.621 122.820 -0.263 0.000 2.264 36 A HA 0.493 4.813 4.320 0.000 0.000 0.304 36 A C 0.989 178.462 177.584 -0.184 0.000 1.100 36 A CA 0.099 52.035 52.037 -0.168 0.000 0.839 36 A CB 0.909 19.849 19.000 -0.100 0.000 1.121 36 A HN 0.914 nan 8.150 nan 0.000 0.496 37 A N 0.341 123.082 122.820 -0.130 0.000 2.076 37 A HA -0.129 4.191 4.320 0.000 0.000 0.220 37 A C 1.223 178.734 177.584 -0.121 0.000 1.160 37 A CA 2.054 54.020 52.037 -0.119 0.000 0.653 37 A CB -0.634 18.316 19.000 -0.083 0.000 0.801 37 A HN 0.878 nan 8.150 nan 0.000 0.455 38 D N -1.859 118.469 120.400 -0.120 0.000 2.319 38 D HA 0.090 4.731 4.640 0.000 0.000 0.230 38 D C -0.237 175.967 176.300 -0.160 0.000 1.094 38 D CA 0.478 54.408 54.000 -0.115 0.000 0.856 38 D CB -0.345 40.404 40.800 -0.085 0.000 0.915 38 D HN 0.277 nan 8.370 nan 0.000 0.517 39 D N -0.458 119.807 120.400 -0.224 0.000 3.079 39 D HA -0.168 4.472 4.640 0.000 0.000 0.214 39 D C 0.019 176.061 176.300 -0.430 0.000 1.145 39 D CA 1.515 55.317 54.000 -0.330 0.000 0.958 39 D CB -1.915 38.734 40.800 -0.251 0.000 1.117 39 D HN 0.608 nan 8.370 nan 0.000 0.416 40 T N -3.278 111.079 114.554 -0.328 0.000 2.874 40 T HA 0.454 4.804 4.350 0.000 0.000 0.281 40 T C 0.211 174.685 174.700 -0.377 0.000 0.994 40 T CA -0.625 61.293 62.100 -0.304 0.000 1.015 40 T CB 1.051 69.849 68.868 -0.116 0.000 1.028 40 T HN 0.177 nan 8.240 nan 0.000 0.523 41 W N 1.571 122.820 121.300 -0.086 0.000 2.308 41 W HA 0.389 5.049 4.660 -0.000 0.000 0.311 41 W C 0.487 177.054 176.519 0.079 0.000 1.088 41 W CA -0.816 56.491 57.345 -0.064 0.000 1.309 41 W CB 0.622 29.910 29.460 -0.287 0.000 1.229 41 W HN 0.839 nan 8.180 nan 0.000 0.427 42 E N 4.557 124.999 120.200 0.404 0.000 2.197 42 E HA 0.452 4.802 4.350 0.000 0.000 0.281 42 E C -2.479 174.421 176.600 0.500 0.000 0.995 42 E CA -2.481 54.139 56.400 0.365 0.000 0.808 42 E CB 1.328 31.153 29.700 0.209 0.000 1.093 42 E HN 0.047 nan 8.360 nan 0.000 0.394 43 P HA -0.081 nan 4.420 nan 0.000 0.264 43 P C -1.208 176.210 177.300 0.196 0.000 1.179 43 P CA 0.284 63.510 63.100 0.210 0.000 0.763 43 P CB 0.236 32.022 31.700 0.144 0.000 0.806 44 F N 2.835 122.739 119.950 -0.077 0.000 2.496 44 F HA 0.587 5.114 4.527 0.000 0.000 0.274 44 F C -0.166 175.609 175.800 -0.042 0.000 0.924 44 F CA 0.524 58.534 58.000 0.016 0.000 1.147 44 F CB 0.438 39.535 39.000 0.162 0.000 0.969 44 F HN 0.378 nan 8.300 nan 0.000 0.749 45 A N -0.027 122.718 122.820 -0.126 0.000 2.605 45 A HA 0.659 4.980 4.320 0.000 0.000 0.294 45 A C -1.085 176.360 177.584 -0.232 0.000 1.062 45 A CA 0.124 52.031 52.037 -0.217 0.000 0.682 45 A CB 0.709 19.597 19.000 -0.188 0.000 1.278 45 A HN 0.594 nan 8.150 nan 0.000 0.410 46 S N -0.296 115.246 115.700 -0.264 0.000 2.615 46 S HA 0.991 5.461 4.470 0.000 0.000 0.269 46 S C -0.187 174.244 174.600 -0.283 0.000 1.161 46 S CA 0.041 58.020 58.200 -0.370 0.000 0.817 46 S CB 1.168 63.983 63.200 -0.640 0.000 1.131 46 S HN 2.721 nan 8.310 nan 0.000 0.467 47 G N 0.235 108.858 108.800 -0.294 0.000 2.340 47 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 47 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 47 G C -2.363 172.438 174.900 -0.164 0.000 1.291 47 G CA -0.924 44.061 45.100 -0.192 0.000 0.841 47 G HN 0.729 nan 8.290 nan 0.000 0.500 48 K N 0.571 120.904 120.400 -0.112 0.000 2.316 48 K HA 0.602 4.922 4.320 0.000 0.000 0.251 48 K C 0.163 176.714 176.600 -0.081 0.000 0.934 48 K CA -0.618 55.618 56.287 -0.084 0.000 0.802 48 K CB 1.988 34.455 32.500 -0.056 0.000 1.171 48 K HN 0.797 nan 8.250 nan 0.000 0.426 49 T N -0.785 113.717 114.554 -0.087 0.000 2.926 49 T HA 0.068 4.418 4.350 0.000 0.000 0.307 49 T C 0.800 175.465 174.700 -0.057 0.000 1.059 49 T CA -0.700 61.346 62.100 -0.090 0.000 1.122 49 T CB 0.876 69.675 68.868 -0.116 0.000 0.972 49 T HN 0.580 nan 8.240 nan 0.000 0.545 50 S N 1.442 117.116 115.700 -0.044 0.000 2.652 50 S HA 0.234 4.704 4.470 0.000 0.000 0.267 50 S C 1.161 175.753 174.600 -0.014 0.000 1.201 50 S CA -0.845 57.345 58.200 -0.017 0.000 0.996 50 S CB 0.434 63.642 63.200 0.012 0.000 1.054 50 S HN 0.733 nan 8.310 nan 0.000 0.561 51 E N 0.801 120.999 120.200 -0.003 0.000 2.267 51 E HA -0.099 4.251 4.350 0.000 0.000 0.197 51 E C 1.929 178.529 176.600 -0.001 0.000 0.998 51 E CA 1.416 57.815 56.400 -0.001 0.000 0.830 51 E CB -0.459 29.242 29.700 0.002 0.000 0.751 51 E HN 0.775 nan 8.360 nan 0.000 0.491 52 S N -0.990 114.711 115.700 0.002 0.000 2.631 52 S HA 0.218 4.688 4.470 0.000 0.000 0.217 52 S C 1.506 176.095 174.600 -0.018 0.000 0.958 52 S CA 0.487 58.688 58.200 0.003 0.000 0.920 52 S CB 0.258 63.472 63.200 0.024 0.000 0.776 52 S HN 0.263 nan 8.310 nan 0.000 0.517 53 G N 0.653 109.430 108.800 -0.039 0.000 2.166 53 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 53 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 53 G C -0.255 174.586 174.900 -0.098 0.000 0.986 53 G CA 0.430 45.483 45.100 -0.078 0.000 0.683 53 G HN 0.637 nan 8.290 nan 0.000 0.527 54 E N -1.055 119.093 120.200 -0.086 0.000 2.212 54 E HA 0.681 5.031 4.350 0.000 0.000 0.270 54 E C -0.741 175.735 176.600 -0.206 0.000 0.956 54 E CA -1.082 55.215 56.400 -0.172 0.000 0.825 54 E CB 2.045 31.645 29.700 -0.167 0.000 1.167 54 E HN 0.179 nan 8.360 nan 0.000 0.400 55 L N 3.020 124.049 121.223 -0.322 0.000 2.377 55 L HA 0.289 4.629 4.340 0.000 0.000 0.270 55 L C -1.234 175.415 176.870 -0.369 0.000 0.991 55 L CA -0.351 54.340 54.840 -0.249 0.000 0.851 55 L CB 0.598 42.550 42.059 -0.179 0.000 1.218 55 L HN 0.540 nan 8.230 nan 0.000 0.420 56 H N 3.232 122.261 119.070 -0.068 0.000 2.544 56 H HA 0.523 5.079 4.556 0.000 0.000 0.342 56 H C 0.852 176.136 175.328 -0.074 0.000 1.185 56 H CA 0.097 56.105 56.048 -0.067 0.000 1.264 56 H CB 1.741 31.470 29.762 -0.055 0.000 1.607 56 H HN 0.800 nan 8.280 nan 0.000 0.550 57 G N 0.973 109.817 108.800 0.073 0.000 2.168 57 G HA2 -0.286 3.675 3.960 0.000 0.000 0.257 57 G HA3 -0.286 3.675 3.960 0.000 0.000 0.257 57 G C 1.213 176.081 174.900 -0.053 0.000 0.997 57 G CA 0.634 45.733 45.100 -0.001 0.000 0.708 57 G HN 0.566 nan 8.290 nan 0.000 0.520 58 L N -1.147 120.030 121.223 -0.078 0.000 2.042 58 L HA 0.076 4.416 4.340 0.000 0.000 0.210 58 L C 1.766 178.558 176.870 -0.130 0.000 1.076 58 L CA 2.170 56.945 54.840 -0.108 0.000 0.749 58 L CB -0.186 41.812 42.059 -0.103 0.000 0.893 58 L HN 0.503 nan 8.230 nan 0.000 0.432 59 T N -2.458 112.036 114.554 -0.100 0.000 2.731 59 T HA 0.430 4.780 4.350 0.000 0.000 0.300 59 T C -0.964 173.723 174.700 -0.022 0.000 1.283 59 T CA -0.205 61.851 62.100 -0.074 0.000 1.005 59 T CB 1.696 70.597 68.868 0.055 0.000 1.420 59 T HN 0.180 nan 8.240 nan 0.000 0.503 60 T N -0.459 114.124 114.554 0.048 0.000 2.916 60 T HA 0.555 4.905 4.350 0.000 0.000 0.292 60 T C 0.832 175.628 174.700 0.159 0.000 1.064 60 T CA -0.766 61.376 62.100 0.070 0.000 1.011 60 T CB 1.726 70.626 68.868 0.053 0.000 1.152 60 T HN 0.530 nan 8.240 nan 0.000 0.510 61 E N 0.517 120.804 120.200 0.146 0.000 2.118 61 E HA -0.203 4.147 4.350 0.000 0.000 0.195 61 E C 1.730 178.447 176.600 0.195 0.000 0.992 61 E CA 1.555 58.072 56.400 0.195 0.000 0.804 61 E CB -0.042 29.739 29.700 0.135 0.000 0.741 61 E HN 0.869 nan 8.360 nan 0.000 0.458 62 E N 0.982 121.269 120.200 0.144 0.000 2.077 62 E HA -0.174 4.176 4.350 0.000 0.000 0.193 62 E C 1.691 178.391 176.600 0.167 0.000 0.989 62 E CA 1.308 57.783 56.400 0.125 0.000 0.800 62 E CB 0.128 29.879 29.700 0.085 0.000 0.746 62 E HN 0.270 nan 8.360 nan 0.000 0.452 63 E N -0.752 119.576 120.200 0.214 0.000 2.216 63 E HA -0.076 4.274 4.350 0.000 0.000 0.192 63 E C 0.104 177.011 176.600 0.511 0.000 0.988 63 E CA 0.036 56.617 56.400 0.301 0.000 0.834 63 E CB -0.010 29.821 29.700 0.219 0.000 0.772 63 E HN 0.170 nan 8.360 nan 0.000 0.479 64 F N 3.027 123.150 119.950 0.288 0.000 2.659 64 F HA 0.098 4.625 4.527 0.000 0.000 0.360 64 F C 0.253 176.148 175.800 0.158 0.000 1.218 64 F CA -1.250 56.886 58.000 0.226 0.000 1.317 64 F CB -0.319 38.754 39.000 0.122 0.000 1.697 64 F HN -0.295 nan 8.300 nan 0.000 0.637 65 V N 0.464 120.399 119.914 0.034 0.000 3.133 65 V HA 0.318 4.438 4.120 0.000 0.000 0.305 65 V C 0.491 176.484 176.094 -0.169 0.000 1.084 65 V CA -1.113 61.157 62.300 -0.050 0.000 1.089 65 V CB 0.642 32.476 31.823 0.018 0.000 1.073 65 V HN 0.440 nan 8.190 nan 0.000 0.477 66 E N 1.242 121.368 120.200 -0.122 0.000 2.481 66 E HA 0.453 4.803 4.350 0.000 0.000 0.263 66 E C 0.398 176.917 176.600 -0.136 0.000 0.992 66 E CA 1.069 57.400 56.400 -0.116 0.000 0.938 66 E CB 0.491 30.156 29.700 -0.058 0.000 0.933 66 E HN 1.218 nan 8.360 nan 0.000 0.453 67 G N 1.709 110.418 108.800 -0.152 0.000 2.327 67 G HA2 0.171 4.131 3.960 0.000 0.000 0.291 67 G HA3 0.171 4.131 3.960 0.000 0.000 0.291 67 G C -1.333 173.374 174.900 -0.322 0.000 1.290 67 G CA -1.073 43.863 45.100 -0.273 0.000 0.857 67 G HN 0.395 nan 8.290 nan 0.000 0.520 68 I N 0.795 121.119 120.570 -0.410 0.000 2.336 68 I HA 0.492 4.662 4.170 0.000 0.000 0.292 68 I C -0.838 175.014 176.117 -0.442 0.000 0.991 68 I CA -0.559 60.562 61.300 -0.299 0.000 1.227 68 I CB 1.191 39.108 38.000 -0.137 0.000 1.366 68 I HN 0.393 nan 8.210 nan 0.000 0.466 69 Y N 4.697 124.761 120.300 -0.393 0.000 2.524 69 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 69 Y C -0.083 175.625 175.900 -0.320 0.000 1.012 69 Y CA -0.875 57.003 58.100 -0.371 0.000 1.068 69 Y CB 2.022 40.053 38.460 -0.716 0.000 1.249 69 Y HN 0.397 nan 8.280 nan 0.000 0.468 70 K N 1.642 121.988 120.400 -0.091 0.000 2.376 70 K HA 0.730 5.050 4.320 0.000 0.000 0.257 70 K C -2.073 174.541 176.600 0.024 0.000 0.939 70 K CA -0.599 55.531 56.287 -0.262 0.000 0.809 70 K CB 1.363 33.233 32.500 -1.049 0.000 1.121 70 K HN 0.515 nan 8.250 nan 0.000 0.425 71 V N 3.746 123.712 119.914 0.086 0.000 2.384 71 V HA 0.302 4.422 4.120 0.000 0.000 0.287 71 V C -0.504 175.616 176.094 0.043 0.000 1.020 71 V CA -0.684 61.678 62.300 0.103 0.000 0.850 71 V CB 1.253 33.160 31.823 0.141 0.000 0.987 71 V HN 0.835 nan 8.190 nan 0.000 0.436 72 E N 4.542 124.777 120.200 0.058 0.000 2.158 72 E HA 0.620 4.970 4.350 0.000 0.000 0.271 72 E C -1.276 175.329 176.600 0.008 0.000 0.911 72 E CA -0.586 55.807 56.400 -0.012 0.000 0.767 72 E CB 1.486 31.168 29.700 -0.031 0.000 1.120 72 E HN 0.644 nan 8.360 nan 0.000 0.405 73 I N 3.473 124.022 120.570 -0.035 0.000 2.362 73 I HA 0.142 4.312 4.170 0.000 0.000 0.289 73 I C -0.355 175.757 176.117 -0.009 0.000 0.994 73 I CA -0.745 60.530 61.300 -0.042 0.000 1.158 73 I CB 1.555 39.490 38.000 -0.110 0.000 1.315 73 I HN 0.489 nan 8.210 nan 0.000 0.451 74 D N 4.631 125.043 120.400 0.020 0.000 2.608 74 D HA 0.008 4.649 4.640 0.000 0.000 0.224 74 D C 1.487 177.814 176.300 0.045 0.000 1.123 74 D CA -0.072 53.960 54.000 0.054 0.000 1.030 74 D CB 0.496 41.338 40.800 0.069 0.000 1.093 74 D HN 0.672 nan 8.370 nan 0.000 0.497 75 T N -0.542 114.042 114.554 0.049 0.000 2.904 75 T HA -0.152 4.199 4.350 0.000 0.000 0.267 75 T C 1.786 176.619 174.700 0.222 0.000 1.059 75 T CA 0.750 62.900 62.100 0.085 0.000 1.137 75 T CB -0.024 68.927 68.868 0.138 0.000 0.879 75 T HN 0.253 nan 8.240 nan 0.000 0.467 76 K N 1.103 121.624 120.400 0.202 0.000 2.026 76 K HA -0.086 4.234 4.320 0.000 0.000 0.208 76 K C 2.556 179.259 176.600 0.171 0.000 1.048 76 K CA 1.554 57.966 56.287 0.208 0.000 0.929 76 K CB -0.341 32.233 32.500 0.123 0.000 0.713 76 K HN 0.364 nan 8.250 nan 0.000 0.439 77 S N 0.154 115.923 115.700 0.115 0.000 2.382 77 S HA -0.182 4.288 4.470 0.000 0.000 0.228 77 S C 1.593 176.228 174.600 0.059 0.000 1.027 77 S CA 1.291 59.538 58.200 0.078 0.000 0.991 77 S CB -0.502 62.736 63.200 0.063 0.000 0.823 77 S HN 0.420 nan 8.310 nan 0.000 0.469 78 Y N 0.996 121.241 120.300 -0.092 0.000 2.097 78 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 78 Y C 1.899 177.667 175.900 -0.220 0.000 1.152 78 Y CA 1.346 59.302 58.100 -0.239 0.000 1.136 78 Y CB -0.648 37.541 38.460 -0.452 0.000 0.975 78 Y HN 0.277 nan 8.280 nan 0.000 0.498 79 W N 0.727 122.032 121.300 0.009 0.000 2.379 79 W HA -0.111 4.549 4.660 0.000 0.000 0.307 79 W C 2.463 178.931 176.519 -0.085 0.000 1.200 79 W CA 1.296 58.600 57.345 -0.069 0.000 1.297 79 W CB -0.277 29.216 29.460 0.054 0.000 1.140 79 W HN -0.130 nan 8.180 nan 0.000 0.507 80 K N 0.133 120.637 120.400 0.174 0.000 2.097 80 K HA -0.122 4.198 4.320 0.000 0.000 0.206 80 K C 2.169 178.785 176.600 0.026 0.000 1.049 80 K CA 1.350 57.693 56.287 0.094 0.000 0.933 80 K CB -0.505 32.041 32.500 0.077 0.000 0.717 80 K HN 0.122 nan 8.250 nan 0.000 0.442 81 A N 0.976 123.776 122.820 -0.033 0.000 2.067 81 A HA -0.061 4.259 4.320 0.000 0.000 0.219 81 A C 1.820 179.354 177.584 -0.083 0.000 1.158 81 A CA 0.992 52.991 52.037 -0.064 0.000 0.661 81 A CB -0.330 18.616 19.000 -0.090 0.000 0.801 81 A HN 0.174 nan 8.150 nan 0.000 0.452 82 L N -1.269 119.890 121.223 -0.106 0.000 2.591 82 L HA 0.210 4.550 4.340 0.000 0.000 0.228 82 L C 1.518 178.401 176.870 0.021 0.000 1.133 82 L CA 0.496 55.298 54.840 -0.064 0.000 0.880 82 L CB -0.098 41.906 42.059 -0.091 0.000 1.033 82 L HN 0.536 nan 8.230 nan 0.000 0.450 83 G N 1.165 109.986 108.800 0.035 0.000 2.160 83 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 83 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 83 G C -0.042 174.899 174.900 0.067 0.000 1.022 83 G CA -0.128 44.998 45.100 0.045 0.000 0.741 83 G HN 0.297 nan 8.290 nan 0.000 0.508 84 I N 0.743 121.378 120.570 0.109 0.000 2.433 84 I HA 0.451 4.621 4.170 0.000 0.000 0.292 84 I C 0.572 176.744 176.117 0.093 0.000 1.001 84 I CA -0.798 60.566 61.300 0.107 0.000 1.119 84 I CB 2.086 40.187 38.000 0.168 0.000 1.289 84 I HN 0.114 nan 8.210 nan 0.000 0.438 85 S N 7.904 123.628 115.700 0.040 0.000 2.448 85 S HA 0.393 4.864 4.470 0.000 0.000 0.279 85 S C -2.184 172.373 174.600 -0.071 0.000 1.195 85 S CA -1.110 57.101 58.200 0.017 0.000 1.051 85 S CB 0.202 63.419 63.200 0.028 0.000 0.948 85 S HN 0.342 nan 8.310 nan 0.000 0.493 86 P HA 0.272 nan 4.420 nan 0.000 0.285 86 P C 0.299 177.436 177.300 -0.271 0.000 1.269 86 P CA -0.725 62.257 63.100 -0.197 0.000 0.844 86 P CB 0.697 32.443 31.700 0.077 0.000 1.094 87 F N 1.310 120.871 119.950 -0.650 0.000 2.149 87 F HA 0.022 4.549 4.527 0.000 0.000 0.294 87 F C 0.832 176.382 175.800 -0.415 0.000 1.095 87 F CA 1.094 58.680 58.000 -0.690 0.000 1.276 87 F CB -0.502 37.895 39.000 -1.005 0.000 1.023 87 F HN 0.319 nan 8.300 nan 0.000 0.480 88 H N 0.096 119.098 119.070 -0.113 0.000 2.482 88 H HA 0.195 4.751 4.556 0.000 0.000 0.344 88 H C 1.179 176.397 175.328 -0.182 0.000 1.151 88 H CA -0.269 55.682 56.048 -0.161 0.000 1.300 88 H CB 0.776 30.595 29.762 0.095 0.000 1.494 88 H HN -0.003 nan 8.280 nan 0.000 0.542 89 E N 0.941 121.044 120.200 -0.162 0.000 2.216 89 E HA -0.035 4.315 4.350 0.000 0.000 0.192 89 E C -0.139 176.422 176.600 -0.064 0.000 0.988 89 E CA 0.950 57.253 56.400 -0.162 0.000 0.834 89 E CB 0.117 29.665 29.700 -0.254 0.000 0.772 89 E HN 0.779 nan 8.360 nan 0.000 0.479 90 H N -3.380 115.707 119.070 0.029 0.000 2.904 90 H HA 0.643 5.199 4.556 0.000 0.000 0.290 90 H C -1.348 173.866 175.328 -0.190 0.000 1.437 90 H CA -0.673 55.345 56.048 -0.049 0.000 1.147 90 H CB 0.614 30.341 29.762 -0.058 0.000 1.824 90 H HN -0.041 nan 8.280 nan 0.000 0.505 91 A N 0.169 122.893 122.820 -0.160 0.000 2.337 91 A HA 0.633 4.953 4.320 0.000 0.000 0.329 91 A C -0.695 176.787 177.584 -0.171 0.000 1.146 91 A CA -0.501 51.153 52.037 -0.639 0.000 0.800 91 A CB 1.250 19.628 19.000 -1.036 0.000 1.220 91 A HN 0.757 nan 8.150 nan 0.000 0.472 92 E N 1.183 121.337 120.200 -0.077 0.000 2.293 92 E HA 0.632 4.982 4.350 0.000 0.000 0.270 92 E C -1.951 174.711 176.600 0.103 0.000 0.879 92 E CA -0.558 55.869 56.400 0.045 0.000 0.756 92 E CB 2.171 31.940 29.700 0.115 0.000 1.208 92 E HN 0.416 nan 8.360 nan 0.000 0.428 93 V N 3.733 123.708 119.914 0.101 0.000 2.569 93 V HA 0.374 4.494 4.120 0.000 0.000 0.301 93 V C -0.802 175.427 176.094 0.225 0.000 1.044 93 V CA -0.803 61.605 62.300 0.179 0.000 0.874 93 V CB 1.707 33.634 31.823 0.173 0.000 1.002 93 V HN 0.501 nan 8.190 nan 0.000 0.424 94 V N 6.293 126.349 119.914 0.236 0.000 2.448 94 V HA 0.762 4.882 4.120 0.000 0.000 0.295 94 V C -0.604 175.684 176.094 0.324 0.000 1.025 94 V CA -0.530 61.897 62.300 0.210 0.000 0.859 94 V CB 1.376 33.294 31.823 0.159 0.000 0.988 94 V HN 0.848 nan 8.190 nan 0.000 0.431 95 F N 1.117 121.149 119.950 0.137 0.000 2.668 95 F HA 0.753 5.280 4.527 0.000 0.000 0.309 95 F C -0.512 175.362 175.800 0.124 0.000 1.117 95 F CA -0.810 57.259 58.000 0.116 0.000 0.951 95 F CB 1.429 40.485 39.000 0.092 0.000 1.323 95 F HN 0.249 nan 8.300 nan 0.000 0.451 96 T N 2.401 117.078 114.554 0.203 0.000 2.806 96 T HA 0.687 5.037 4.350 0.000 0.000 0.290 96 T C -0.008 174.810 174.700 0.198 0.000 0.966 96 T CA -0.149 62.002 62.100 0.085 0.000 1.060 96 T CB 1.120 70.039 68.868 0.085 0.000 0.927 96 T HN 0.908 nan 8.240 nan 0.000 0.485 97 A N 4.673 127.511 122.820 0.030 0.000 2.328 97 A HA 0.608 4.928 4.320 0.000 0.000 0.284 97 A C 0.182 177.809 177.584 0.072 0.000 1.160 97 A CA -0.693 51.324 52.037 -0.033 0.000 0.818 97 A CB 0.266 18.984 19.000 -0.471 0.000 1.087 97 A HN 0.810 nan 8.150 nan 0.000 0.504 98 N N 1.626 120.464 118.700 0.230 0.000 2.240 98 N HA 0.412 5.152 4.740 0.000 0.000 0.302 98 N C -1.433 174.182 175.510 0.174 0.000 1.106 98 N CA -0.513 52.633 53.050 0.161 0.000 0.778 98 N CB 2.014 40.597 38.487 0.160 0.000 1.431 98 N HN 0.631 nan 8.380 nan 0.000 0.479 103 R N -0.062 120.369 120.500 -0.115 0.000 2.308 103 R HA 0.343 4.683 4.340 0.000 0.000 0.202 103 R C 0.139 176.424 176.300 -0.024 0.000 0.898 103 R CA -0.263 55.824 56.100 -0.023 0.000 1.046 103 R CB 0.584 30.916 30.300 0.054 0.000 1.026 103 R HN 0.225 nan 8.270 nan 0.000 0.512 104 R N 0.864 121.273 120.500 -0.151 0.000 2.437 104 R HA 0.316 4.656 4.340 0.000 0.000 0.310 104 R C -1.617 174.567 176.300 -0.193 0.000 0.955 104 R CA -0.681 55.378 56.100 -0.069 0.000 0.851 104 R CB 1.403 31.682 30.300 -0.036 0.000 1.161 104 R HN 0.020 nan 8.270 nan 0.000 0.446 105 Y N 0.861 121.146 120.300 -0.025 0.000 2.331 105 Y HA 0.298 4.848 4.550 0.000 0.000 0.338 105 Y C 0.336 176.157 175.900 -0.131 0.000 0.976 105 Y CA -0.535 57.513 58.100 -0.087 0.000 1.137 105 Y CB 2.176 40.575 38.460 -0.101 0.000 1.172 105 Y HN 0.404 nan 8.280 nan 0.000 0.478 106 T N 5.353 119.898 114.554 -0.016 0.000 2.779 106 T HA 0.462 4.812 4.350 0.000 0.000 0.280 106 T C -0.427 174.225 174.700 -0.080 0.000 0.987 106 T CA -0.528 61.540 62.100 -0.053 0.000 0.966 106 T CB 0.425 69.263 68.868 -0.050 0.000 0.933 106 T HN 0.241 nan 8.240 nan 0.000 0.442 107 I N 3.457 123.964 120.570 -0.104 0.000 2.312 107 I HA 0.532 4.702 4.170 0.000 0.000 0.290 107 I C 0.418 176.490 176.117 -0.075 0.000 1.008 107 I CA -1.068 60.167 61.300 -0.109 0.000 1.226 107 I CB 0.423 38.346 38.000 -0.127 0.000 1.371 107 I HN 0.655 nan 8.210 nan 0.000 0.468 108 A N 5.721 128.510 122.820 -0.051 0.000 2.330 108 A HA 0.907 5.227 4.320 0.000 0.000 0.327 108 A C -0.294 177.282 177.584 -0.014 0.000 1.155 108 A CA -0.508 51.505 52.037 -0.039 0.000 0.803 108 A CB 1.277 20.259 19.000 -0.029 0.000 1.208 108 A HN 0.784 nan 8.150 nan 0.000 0.477 109 A N 1.744 124.553 122.820 -0.018 0.000 2.355 109 A HA 0.695 5.015 4.320 0.000 0.000 0.317 109 A C -1.188 176.408 177.584 0.020 0.000 1.094 109 A CA -0.444 51.604 52.037 0.019 0.000 0.764 109 A CB 1.091 20.086 19.000 -0.008 0.000 1.230 109 A HN 1.469 nan 8.150 nan 0.000 0.448 110 L N 3.152 124.420 121.223 0.075 0.000 2.325 110 L HA 0.689 5.029 4.340 0.000 0.000 0.281 110 L C -1.204 175.765 176.870 0.166 0.000 1.004 110 L CA -0.265 54.628 54.840 0.089 0.000 0.823 110 L CB 1.074 43.182 42.059 0.083 0.000 1.236 110 L HN 0.615 nan 8.230 nan 0.000 0.415 111 L N 4.379 125.719 121.223 0.195 0.000 2.329 111 L HA 0.717 5.057 4.340 0.000 0.000 0.279 111 L C -0.127 177.070 176.870 0.545 0.000 1.014 111 L CA -0.394 54.670 54.840 0.374 0.000 0.814 111 L CB 1.727 43.986 42.059 0.334 0.000 1.257 111 L HN 0.624 nan 8.230 nan 0.000 0.424 112 S N 1.674 117.663 115.700 0.481 0.000 2.632 112 S HA 0.459 4.929 4.470 0.000 0.000 0.289 112 S C -2.073 172.473 174.600 -0.089 0.000 1.115 112 S CA -1.037 57.313 58.200 0.249 0.000 0.889 112 S CB 2.333 65.617 63.200 0.141 0.000 1.116 112 S HN 0.363 nan 8.310 nan 0.000 0.486 113 P HA -0.096 nan 4.420 nan 0.000 0.216 113 P C 0.094 177.229 177.300 -0.275 0.000 1.150 113 P CA 1.530 64.160 63.100 -0.783 0.000 0.843 113 P CB 0.018 31.355 31.700 -0.606 0.000 0.787 114 Y N -2.162 118.084 120.300 -0.090 0.000 2.636 114 Y HA 0.430 4.980 4.550 0.000 0.000 0.260 114 Y C 0.656 176.622 175.900 0.109 0.000 1.177 114 Y CA -0.218 57.851 58.100 -0.052 0.000 1.209 114 Y CB 0.791 39.122 38.460 -0.215 0.000 1.166 114 Y HN -0.167 nan 8.280 nan 0.000 0.531 115 S N 0.133 116.048 115.700 0.358 0.000 2.537 115 S HA 0.584 5.054 4.470 0.000 0.000 0.270 115 S C -1.732 173.055 174.600 0.311 0.000 1.142 115 S CA -0.541 57.829 58.200 0.283 0.000 0.870 115 S CB 0.809 64.090 63.200 0.136 0.000 1.112 115 S HN 0.221 nan 8.310 nan 0.000 0.466 116 Y N 0.585 120.916 120.300 0.053 0.000 2.562 116 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 116 Y C -0.679 175.229 175.900 0.013 0.000 1.045 116 Y CA -0.893 57.218 58.100 0.019 0.000 1.028 116 Y CB 1.203 39.633 38.460 -0.049 0.000 1.297 116 Y HN 0.610 nan 8.280 nan 0.000 0.463 117 S N 1.135 116.936 115.700 0.169 0.000 2.542 117 S HA 0.806 5.276 4.470 0.000 0.000 0.293 117 S C -1.045 173.644 174.600 0.149 0.000 1.089 117 S CA -0.642 57.602 58.200 0.073 0.000 0.961 117 S CB 1.932 65.158 63.200 0.043 0.000 1.062 117 S HN 1.063 nan 8.310 nan 0.000 0.483 118 T N 0.864 115.482 114.554 0.106 0.000 2.916 118 T HA 0.673 5.023 4.350 0.000 0.000 0.298 118 T C -1.144 173.583 174.700 0.044 0.000 1.031 118 T CA -0.244 61.913 62.100 0.094 0.000 0.993 118 T CB 1.826 70.774 68.868 0.134 0.000 1.045 118 T HN 0.909 nan 8.240 nan 0.000 0.454 119 T N 2.296 116.860 114.554 0.017 0.000 2.900 119 T HA 0.791 5.141 4.350 0.000 0.000 0.295 119 T C -1.025 173.660 174.700 -0.025 0.000 1.044 119 T CA -0.383 61.718 62.100 0.001 0.000 0.995 119 T CB 1.223 70.091 68.868 -0.000 0.000 1.072 119 T HN 0.924 nan 8.240 nan 0.000 0.473 120 A N 2.998 125.799 122.820 -0.032 0.000 2.330 120 A HA 0.784 5.104 4.320 0.000 0.000 0.327 120 A C -0.917 176.642 177.584 -0.043 0.000 1.155 120 A CA -0.554 51.449 52.037 -0.058 0.000 0.803 120 A CB 1.218 20.176 19.000 -0.070 0.000 1.208 120 A HN 0.740 nan 8.150 nan 0.000 0.477 121 V N 2.833 122.715 119.914 -0.053 0.000 2.444 121 V HA 0.495 4.615 4.120 0.000 0.000 0.294 121 V C -0.713 175.327 176.094 -0.091 0.000 1.022 121 V CA -0.426 61.840 62.300 -0.056 0.000 0.850 121 V CB 1.588 33.385 31.823 -0.045 0.000 0.992 121 V HN 0.651 nan 8.190 nan 0.000 0.426 122 V N 4.455 124.298 119.914 -0.119 0.000 2.419 122 V HA 0.689 4.809 4.120 0.000 0.000 0.287 122 V C 0.064 176.050 176.094 -0.180 0.000 1.017 122 V CA -0.303 61.857 62.300 -0.234 0.000 0.844 122 V CB 1.747 33.395 31.823 -0.292 0.000 1.011 122 V HN 1.025 nan 8.190 nan 0.000 0.429 123 T N 1.059 115.513 114.554 -0.168 0.000 2.887 123 T HA 0.633 4.983 4.350 0.000 0.000 0.292 123 T C -0.613 174.032 174.700 -0.093 0.000 1.087 123 T CA -0.892 61.146 62.100 -0.103 0.000 1.009 123 T CB 2.516 71.344 68.868 -0.068 0.000 1.203 123 T HN 0.347 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.665 118.700 -0.058 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667