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 2gab_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTANX XXXRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 0.000 174.985 174.990 -0.008 0.000 1.270 10 C CA 0.000 59.021 59.018 0.005 0.000 1.963 10 C CB 0.000 27.761 27.740 0.034 0.000 2.134 11 P HA 0.178 nan 4.420 nan 0.000 0.240 11 P C -0.110 177.133 177.300 -0.095 0.000 1.190 11 P CA 0.403 63.497 63.100 -0.009 0.000 0.781 11 P CB 0.384 32.118 31.700 0.057 0.000 0.931 12 L N 0.008 121.096 121.223 -0.225 0.000 2.439 12 L HA 0.594 4.936 4.340 0.004 0.000 0.270 12 L C -1.138 175.629 176.870 -0.171 0.000 0.972 12 L CA -0.638 54.044 54.840 -0.262 0.000 0.836 12 L CB 2.096 43.811 42.059 -0.573 0.000 1.255 12 L HN -0.223 nan 8.230 nan 0.000 0.404 13 M N 5.246 124.763 119.600 -0.138 0.000 2.457 13 M HA 0.638 5.121 4.480 0.004 0.000 0.300 13 M C -1.928 174.260 176.300 -0.186 0.000 1.141 13 M CA -0.603 54.579 55.300 -0.197 0.000 0.901 13 M CB 2.292 34.777 32.600 -0.191 0.000 1.687 13 M HN 0.391 nan 8.290 nan 0.000 0.449 14 V N 4.087 123.866 119.914 -0.224 0.000 2.604 14 V HA 0.570 4.692 4.120 0.004 0.000 0.305 14 V C -0.654 175.328 176.094 -0.187 0.000 1.043 14 V CA -0.781 61.416 62.300 -0.172 0.000 0.888 14 V CB 2.147 33.885 31.823 -0.141 0.000 0.995 14 V HN 0.829 nan 8.190 nan 0.000 0.429 15 K N 3.174 123.490 120.400 -0.140 0.000 2.443 15 K HA 0.808 5.130 4.320 0.004 0.000 0.252 15 K C -1.893 174.642 176.600 -0.107 0.000 0.933 15 K CA -0.474 55.740 56.287 -0.122 0.000 0.792 15 K CB 2.216 34.660 32.500 -0.094 0.000 1.185 15 K HN 0.483 nan 8.250 nan 0.000 0.425 16 V N 5.469 125.309 119.914 -0.122 0.000 2.588 16 V HA 0.501 4.623 4.120 0.004 0.000 0.304 16 V C -0.625 175.383 176.094 -0.143 0.000 1.042 16 V CA -0.883 61.329 62.300 -0.147 0.000 0.877 16 V CB 1.555 33.248 31.823 -0.218 0.000 0.996 16 V HN 0.692 nan 8.190 nan 0.000 0.425 17 L N 3.064 124.224 121.223 -0.106 0.000 2.354 17 L HA 0.652 4.995 4.340 0.004 0.000 0.269 17 L C -0.931 175.916 176.870 -0.038 0.000 1.005 17 L CA -0.587 54.217 54.840 -0.059 0.000 0.819 17 L CB 2.408 44.462 42.059 -0.008 0.000 1.311 17 L HN 0.580 nan 8.230 nan 0.000 0.423 18 D N 1.297 121.703 120.400 0.010 0.000 2.392 18 D HA 0.367 5.009 4.640 0.004 0.000 0.228 18 D C 0.401 176.818 176.300 0.195 0.000 1.074 18 D CA -0.340 53.733 54.000 0.123 0.000 0.838 18 D CB 2.232 43.114 40.800 0.137 0.000 1.067 18 D HN 0.605 nan 8.370 nan 0.000 0.511 19 A N 3.305 126.280 122.820 0.258 0.000 2.167 19 A HA 0.032 4.355 4.320 0.004 0.000 0.214 19 A C 1.863 179.567 177.584 0.200 0.000 1.151 19 A CA 0.478 52.633 52.037 0.197 0.000 0.735 19 A CB 0.129 19.235 19.000 0.178 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.668 119.423 119.914 0.294 0.000 2.500 20 V HA -0.071 4.051 4.120 0.004 0.000 0.243 20 V C 2.327 178.534 176.094 0.188 0.000 1.039 20 V CA 1.820 64.264 62.300 0.240 0.000 1.053 20 V CB -0.510 31.513 31.823 0.332 0.000 0.695 20 V HN 0.517 nan 8.190 nan 0.000 0.463 21 R N -0.177 120.446 120.500 0.204 0.000 2.308 21 R HA 0.343 4.686 4.340 0.004 0.000 0.202 21 R C 1.314 177.677 176.300 0.105 0.000 0.898 21 R CA 0.628 56.813 56.100 0.141 0.000 1.046 21 R CB 0.579 30.965 30.300 0.144 0.000 1.026 21 R HN 0.504 nan 8.270 nan 0.000 0.512 22 G N 1.746 110.610 108.800 0.108 0.000 2.298 22 G HA2 -0.279 3.683 3.960 0.004 0.000 0.287 22 G HA3 -0.279 3.683 3.960 0.004 0.000 0.287 22 G C -0.220 174.717 174.900 0.061 0.000 1.075 22 G CA 0.489 45.635 45.100 0.076 0.000 0.960 22 G HN 0.420 nan 8.290 nan 0.000 0.502 23 S N -1.701 114.039 115.700 0.066 0.000 2.607 23 S HA 0.866 5.338 4.470 0.004 0.000 0.273 23 S C -3.028 171.589 174.600 0.028 0.000 1.148 23 S CA -1.554 56.675 58.200 0.048 0.000 0.833 23 S CB 2.946 66.181 63.200 0.059 0.000 1.130 23 S HN 0.084 nan 8.310 nan 0.000 0.470 24 P HA 0.319 nan 4.420 nan 0.000 0.267 24 P C -0.969 176.306 177.300 -0.041 0.000 1.200 24 P CA -0.055 63.031 63.100 -0.023 0.000 0.772 24 P CB 0.234 31.925 31.700 -0.016 0.000 0.855 25 A N 3.904 126.639 122.820 -0.141 0.000 2.316 25 A HA 0.436 4.758 4.320 0.004 0.000 0.311 25 A C -0.001 177.480 177.584 -0.172 0.000 1.339 25 A CA -0.453 51.408 52.037 -0.292 0.000 0.960 25 A CB -0.691 17.859 19.000 -0.749 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.547 26 I N 2.111 122.684 120.570 0.005 0.000 2.428 26 I HA 0.244 4.416 4.170 0.004 0.000 0.296 26 I C 0.154 176.295 176.117 0.039 0.000 0.985 26 I CA -0.521 60.786 61.300 0.012 0.000 1.260 26 I CB 0.986 39.005 38.000 0.032 0.000 1.389 26 I HN 0.727 nan 8.210 nan 0.000 0.484 27 N N 2.262 120.962 118.700 -0.001 0.000 2.747 27 N HA -0.130 4.612 4.740 0.004 0.000 0.249 27 N C -0.819 174.696 175.510 0.009 0.000 1.107 27 N CA 0.380 53.432 53.050 0.004 0.000 0.707 27 N CB -1.262 37.236 38.487 0.018 0.000 1.054 27 N HN 0.252 nan 8.380 nan 0.000 0.555 28 V N 0.388 120.277 119.914 -0.042 0.000 2.432 28 V HA 0.596 4.718 4.120 0.004 0.000 0.275 28 V C 1.056 177.110 176.094 -0.067 0.000 1.043 28 V CA -0.782 61.477 62.300 -0.068 0.000 0.925 28 V CB 1.534 33.232 31.823 -0.208 0.000 0.985 28 V HN 0.376 nan 8.190 nan 0.000 0.466 29 A N 5.299 128.102 122.820 -0.029 0.000 2.401 29 A HA 0.630 4.953 4.320 0.004 0.000 0.259 29 A C -0.362 177.196 177.584 -0.043 0.000 1.103 29 A CA -0.198 51.817 52.037 -0.037 0.000 0.789 29 A CB 0.450 19.478 19.000 0.048 0.000 1.035 29 A HN 0.711 nan 8.150 nan 0.000 0.491 30 V N 3.795 123.624 119.914 -0.140 0.000 2.531 30 V HA 0.381 4.504 4.120 0.004 0.000 0.301 30 V C -0.916 175.018 176.094 -0.266 0.000 1.034 30 V CA -0.491 61.735 62.300 -0.123 0.000 0.865 30 V CB 1.618 33.363 31.823 -0.131 0.000 0.995 30 V HN 0.999 nan 8.190 nan 0.000 0.424 31 H N 1.998 120.991 119.070 -0.129 0.000 2.529 31 H HA 0.744 5.302 4.556 0.003 0.000 0.348 31 H C -0.669 174.449 175.328 -0.351 0.000 1.079 31 H CA -0.482 55.400 56.048 -0.277 0.000 1.198 31 H CB 2.092 31.700 29.762 -0.258 0.000 1.521 31 H HN 0.451 nan 8.280 nan 0.000 0.514 32 V N 4.415 124.122 119.914 -0.344 0.000 2.555 32 V HA 0.443 4.566 4.120 0.004 0.000 0.302 32 V C -0.772 175.127 176.094 -0.325 0.000 1.038 32 V CA -0.693 61.520 62.300 -0.145 0.000 0.887 32 V CB 0.953 32.854 31.823 0.130 0.000 0.991 32 V HN 0.555 nan 8.190 nan 0.000 0.434 33 F N 2.522 122.575 119.950 0.172 0.000 2.588 33 F HA 0.714 5.241 4.527 0.000 0.000 0.314 33 F C 0.077 175.997 175.800 0.199 0.000 1.069 33 F CA -0.772 57.353 58.000 0.208 0.000 0.931 33 F CB 2.056 41.106 39.000 0.084 0.000 1.260 33 F HN 0.318 nan 8.300 nan 0.000 0.465 34 R N 1.746 122.448 120.500 0.337 0.000 2.562 34 R HA 0.414 4.756 4.340 0.004 0.000 0.298 34 R C -0.955 175.366 176.300 0.035 0.000 0.961 34 R CA -0.921 55.108 56.100 -0.119 0.000 0.881 34 R CB 1.535 31.588 30.300 -0.413 0.000 1.159 34 R HN 0.700 nan 8.270 nan 0.000 0.450 35 K N 2.609 122.873 120.400 -0.227 0.000 2.383 35 K HA 0.235 4.558 4.320 0.004 0.000 0.286 35 K C -0.643 175.753 176.600 -0.339 0.000 1.051 35 K CA -0.079 55.902 56.287 -0.510 0.000 0.974 35 K CB 0.972 33.026 32.500 -0.743 0.000 0.968 35 K HN 0.655 nan 8.250 nan 0.000 0.475 36 A N 3.304 125.963 122.820 -0.269 0.000 2.257 36 A HA 0.452 4.774 4.320 0.004 0.000 0.289 36 A C 1.094 178.565 177.584 -0.188 0.000 1.095 36 A CA 0.227 52.160 52.037 -0.172 0.000 0.836 36 A CB 0.686 19.627 19.000 -0.099 0.000 1.111 36 A HN 0.916 nan 8.150 nan 0.000 0.497 37 A N 0.208 122.949 122.820 -0.132 0.000 2.076 37 A HA -0.118 4.205 4.320 0.004 0.000 0.220 37 A C 1.181 178.693 177.584 -0.120 0.000 1.160 37 A CA 1.933 53.898 52.037 -0.120 0.000 0.653 37 A CB -0.588 18.362 19.000 -0.084 0.000 0.801 37 A HN 0.845 nan 8.150 nan 0.000 0.455 38 D N -1.252 119.076 120.400 -0.120 0.000 2.370 38 D HA 0.034 4.676 4.640 0.004 0.000 0.230 38 D C -0.321 175.885 176.300 -0.157 0.000 1.143 38 D CA 0.329 54.261 54.000 -0.115 0.000 0.834 38 D CB -0.629 40.120 40.800 -0.084 0.000 0.944 38 D HN 0.366 nan 8.370 nan 0.000 0.504 39 D N -0.702 119.566 120.400 -0.221 0.000 2.945 39 D HA -0.155 4.488 4.640 0.004 0.000 0.225 39 D C -0.502 175.561 176.300 -0.395 0.000 1.158 39 D CA 0.982 54.793 54.000 -0.315 0.000 0.805 39 D CB -1.515 39.144 40.800 -0.235 0.000 1.098 39 D HN 0.288 nan 8.370 nan 0.000 0.426 40 T N -0.543 113.811 114.554 -0.334 0.000 2.929 40 T HA 0.402 4.754 4.350 0.004 0.000 0.284 40 T C -0.157 174.351 174.700 -0.319 0.000 1.014 40 T CA -0.373 61.558 62.100 -0.281 0.000 1.051 40 T CB 0.895 69.692 68.868 -0.118 0.000 1.028 40 T HN 0.045 nan 8.240 nan 0.000 0.485 41 W N 3.510 124.757 121.300 -0.089 0.000 2.332 41 W HA 0.346 5.008 4.660 0.004 0.000 0.306 41 W C 0.635 177.188 176.519 0.058 0.000 1.149 41 W CA -0.804 56.499 57.345 -0.071 0.000 1.271 41 W CB 0.354 29.653 29.460 -0.269 0.000 1.243 41 W HN 0.609 nan 8.180 nan 0.000 0.459 42 E N 4.231 124.658 120.200 0.378 0.000 2.191 42 E HA 0.450 4.803 4.350 0.004 0.000 0.278 42 E C -2.496 174.409 176.600 0.508 0.000 0.972 42 E CA -2.534 54.079 56.400 0.355 0.000 0.804 42 E CB 1.241 31.065 29.700 0.207 0.000 1.110 42 E HN 0.044 nan 8.360 nan 0.000 0.394 43 P HA -0.103 nan 4.420 nan 0.000 0.264 43 P C -1.162 176.260 177.300 0.205 0.000 1.179 43 P CA 0.359 63.589 63.100 0.216 0.000 0.763 43 P CB 0.200 31.991 31.700 0.152 0.000 0.806 44 F N 2.893 122.801 119.950 -0.070 0.000 2.496 44 F HA 0.585 5.112 4.527 0.001 0.000 0.274 44 F C -0.139 175.641 175.800 -0.033 0.000 0.924 44 F CA 0.566 58.578 58.000 0.020 0.000 1.147 44 F CB 0.395 39.478 39.000 0.137 0.000 0.969 44 F HN 0.380 nan 8.300 nan 0.000 0.749 45 A N -0.088 122.665 122.820 -0.111 0.000 2.608 45 A HA 0.684 5.007 4.320 0.004 0.000 0.292 45 A C -1.113 176.345 177.584 -0.209 0.000 1.066 45 A CA 0.112 52.024 52.037 -0.209 0.000 0.676 45 A CB 0.709 19.589 19.000 -0.200 0.000 1.277 45 A HN 0.610 nan 8.150 nan 0.000 0.413 46 S N -0.625 114.934 115.700 -0.235 0.000 2.611 46 S HA 0.980 5.452 4.470 0.004 0.000 0.268 46 S C -0.190 174.251 174.600 -0.264 0.000 1.156 46 S CA 0.017 58.017 58.200 -0.334 0.000 0.817 46 S CB 1.093 63.968 63.200 -0.542 0.000 1.122 46 S HN 2.708 nan 8.310 nan 0.000 0.466 47 G N 0.278 108.907 108.800 -0.285 0.000 2.341 47 G HA2 0.537 4.499 3.960 0.004 0.000 0.299 47 G HA3 0.537 4.499 3.960 0.004 0.000 0.299 47 G C -2.351 172.444 174.900 -0.174 0.000 1.274 47 G CA -0.889 44.096 45.100 -0.192 0.000 0.853 47 G HN 0.710 nan 8.290 nan 0.000 0.493 48 K N 0.697 121.027 120.400 -0.117 0.000 2.324 48 K HA 0.577 4.900 4.320 0.004 0.000 0.253 48 K C 0.091 176.643 176.600 -0.080 0.000 0.932 48 K CA -0.580 55.653 56.287 -0.090 0.000 0.799 48 K CB 2.014 34.477 32.500 -0.061 0.000 1.154 48 K HN 0.828 nan 8.250 nan 0.000 0.425 49 T N -0.655 113.848 114.554 -0.086 0.000 2.932 49 T HA 0.052 4.404 4.350 0.004 0.000 0.312 49 T C 0.862 175.533 174.700 -0.049 0.000 1.071 49 T CA -0.598 61.453 62.100 -0.081 0.000 1.128 49 T CB 0.820 69.624 68.868 -0.107 0.000 0.984 49 T HN 0.576 nan 8.240 nan 0.000 0.549 50 S N 1.581 117.263 115.700 -0.030 0.000 2.632 50 S HA 0.234 4.706 4.470 0.004 0.000 0.267 50 S C 1.220 175.814 174.600 -0.010 0.000 1.193 50 S CA -0.847 57.347 58.200 -0.010 0.000 1.003 50 S CB 0.337 63.545 63.200 0.015 0.000 1.073 50 S HN 0.745 nan 8.310 nan 0.000 0.553 51 E N 0.591 120.790 120.200 -0.002 0.000 2.209 51 E HA -0.073 4.279 4.350 0.004 0.000 0.196 51 E C 1.566 178.166 176.600 0.001 0.000 0.993 51 E CA 1.211 57.611 56.400 0.001 0.000 0.819 51 E CB -0.420 29.281 29.700 0.002 0.000 0.745 51 E HN 0.589 nan 8.360 nan 0.000 0.477 52 S N -0.846 114.857 115.700 0.004 0.000 2.577 52 S HA 0.232 4.704 4.470 0.004 0.000 0.219 52 S C 1.206 175.800 174.600 -0.011 0.000 0.962 52 S CA 0.460 58.664 58.200 0.006 0.000 0.921 52 S CB 0.804 64.019 63.200 0.025 0.000 0.789 52 S HN 0.444 nan 8.310 nan 0.000 0.497 53 G N 1.794 110.575 108.800 -0.031 0.000 2.153 53 G HA2 -0.237 3.725 3.960 0.004 0.000 0.252 53 G HA3 -0.237 3.725 3.960 0.004 0.000 0.252 53 G C -0.305 174.544 174.900 -0.085 0.000 0.994 53 G CA 0.025 45.084 45.100 -0.069 0.000 0.698 53 G HN 0.538 nan 8.290 nan 0.000 0.521 54 E N -1.193 118.969 120.200 -0.064 0.000 2.244 54 E HA 0.742 5.094 4.350 0.004 0.000 0.266 54 E C -0.907 175.609 176.600 -0.140 0.000 0.914 54 E CA -1.108 55.217 56.400 -0.125 0.000 0.794 54 E CB 2.252 31.907 29.700 -0.075 0.000 1.210 54 E HN 0.187 nan 8.360 nan 0.000 0.414 55 L N 2.283 123.344 121.223 -0.270 0.000 2.446 55 L HA 0.376 4.719 4.340 0.004 0.000 0.268 55 L C -1.617 175.070 176.870 -0.306 0.000 0.975 55 L CA -0.139 54.581 54.840 -0.199 0.000 0.848 55 L CB 0.907 42.871 42.059 -0.158 0.000 1.225 55 L HN 0.580 nan 8.230 nan 0.000 0.410 56 H N 2.508 121.534 119.070 -0.072 0.000 2.737 56 H HA 0.729 5.287 4.556 0.004 0.000 0.358 56 H C 0.706 175.988 175.328 -0.076 0.000 1.187 56 H CA -0.146 55.860 56.048 -0.070 0.000 1.221 56 H CB 1.840 31.568 29.762 -0.057 0.000 1.799 56 H HN 0.758 nan 8.280 nan 0.000 0.568 57 G N 0.566 109.404 108.800 0.064 0.000 2.273 57 G HA2 -0.274 3.688 3.960 0.004 0.000 0.280 57 G HA3 -0.274 3.688 3.960 0.004 0.000 0.280 57 G C 0.614 175.482 174.900 -0.053 0.000 1.047 57 G CA 0.674 45.773 45.100 -0.003 0.000 0.869 57 G HN 0.498 nan 8.290 nan 0.000 0.502 58 L N -1.354 119.822 121.223 -0.078 0.000 2.131 58 L HA 0.248 4.590 4.340 0.004 0.000 0.206 58 L C 1.702 178.493 176.870 -0.131 0.000 1.087 58 L CA 1.732 56.506 54.840 -0.109 0.000 0.767 58 L CB 0.139 42.137 42.059 -0.101 0.000 0.917 58 L HN 0.462 nan 8.230 nan 0.000 0.441 59 T N -1.973 112.519 114.554 -0.104 0.000 2.754 59 T HA 0.438 4.791 4.350 0.004 0.000 0.296 59 T C -0.860 173.824 174.700 -0.026 0.000 1.205 59 T CA -0.324 61.733 62.100 -0.071 0.000 1.009 59 T CB 1.714 70.626 68.868 0.074 0.000 1.368 59 T HN 0.140 nan 8.240 nan 0.000 0.509 60 T N -0.622 113.958 114.554 0.044 0.000 2.942 60 T HA 0.542 4.894 4.350 0.004 0.000 0.289 60 T C 0.957 175.746 174.700 0.147 0.000 1.044 60 T CA -0.740 61.399 62.100 0.065 0.000 1.023 60 T CB 1.625 70.525 68.868 0.053 0.000 1.123 60 T HN 0.633 nan 8.240 nan 0.000 0.512 61 E N 0.249 120.529 120.200 0.133 0.000 2.097 61 E HA -0.227 4.125 4.350 0.004 0.000 0.196 61 E C 1.758 178.467 176.600 0.183 0.000 1.000 61 E CA 1.496 58.002 56.400 0.177 0.000 0.804 61 E CB -0.044 29.730 29.700 0.124 0.000 0.740 61 E HN 0.786 nan 8.360 nan 0.000 0.454 62 E N 0.879 121.162 120.200 0.138 0.000 2.058 62 E HA -0.196 4.157 4.350 0.004 0.000 0.194 62 E C 1.702 178.400 176.600 0.164 0.000 0.997 62 E CA 1.400 57.873 56.400 0.123 0.000 0.801 62 E CB 0.112 29.864 29.700 0.087 0.000 0.746 62 E HN 0.253 nan 8.360 nan 0.000 0.450 63 E N -1.026 119.301 120.200 0.212 0.000 2.230 63 E HA -0.063 4.289 4.350 0.004 0.000 0.192 63 E C 0.048 176.923 176.600 0.459 0.000 0.987 63 E CA -0.029 56.549 56.400 0.298 0.000 0.841 63 E CB 0.009 29.871 29.700 0.269 0.000 0.783 63 E HN 0.145 nan 8.360 nan 0.000 0.481 64 F N 2.934 123.027 119.950 0.238 0.000 2.661 64 F HA 0.082 4.611 4.527 0.003 0.000 0.356 64 F C 0.202 176.079 175.800 0.129 0.000 1.244 64 F CA -1.147 56.957 58.000 0.173 0.000 1.290 64 F CB -0.344 38.705 39.000 0.081 0.000 1.677 64 F HN -0.303 nan 8.300 nan 0.000 0.649 65 V N 0.675 120.618 119.914 0.049 0.000 3.083 65 V HA 0.355 4.477 4.120 0.004 0.000 0.306 65 V C 0.469 176.471 176.094 -0.153 0.000 1.077 65 V CA -1.190 61.090 62.300 -0.033 0.000 1.073 65 V CB 0.712 32.551 31.823 0.027 0.000 1.081 65 V HN 0.441 nan 8.190 nan 0.000 0.474 66 E N 1.165 121.297 120.200 -0.113 0.000 2.481 66 E HA 0.432 4.785 4.350 0.004 0.000 0.263 66 E C 0.386 176.913 176.600 -0.122 0.000 0.992 66 E CA 1.109 57.443 56.400 -0.110 0.000 0.938 66 E CB 0.405 30.071 29.700 -0.056 0.000 0.933 66 E HN 1.211 nan 8.360 nan 0.000 0.453 67 G N 1.566 110.286 108.800 -0.133 0.000 2.324 67 G HA2 0.257 4.220 3.960 0.004 0.000 0.293 67 G HA3 0.257 4.220 3.960 0.004 0.000 0.293 67 G C -1.425 173.288 174.900 -0.312 0.000 1.297 67 G CA -1.053 43.880 45.100 -0.278 0.000 0.853 67 G HN 0.387 nan 8.290 nan 0.000 0.535 68 I N 0.697 121.001 120.570 -0.443 0.000 2.354 68 I HA 0.500 4.673 4.170 0.004 0.000 0.292 68 I C -0.923 174.919 176.117 -0.459 0.000 0.989 68 I CA -0.667 60.445 61.300 -0.314 0.000 1.188 68 I CB 1.431 39.328 38.000 -0.173 0.000 1.342 68 I HN 0.407 nan 8.210 nan 0.000 0.457 69 Y N 4.735 124.793 120.300 -0.403 0.000 2.509 69 Y HA 0.507 5.060 4.550 0.005 0.000 0.341 69 Y C -0.078 175.650 175.900 -0.286 0.000 1.038 69 Y CA -0.869 57.015 58.100 -0.360 0.000 1.089 69 Y CB 1.888 39.925 38.460 -0.705 0.000 1.241 69 Y HN 0.376 nan 8.280 nan 0.000 0.468 70 K N 1.679 122.040 120.400 -0.065 0.000 2.376 70 K HA 0.716 5.039 4.320 0.004 0.000 0.257 70 K C -2.003 174.624 176.600 0.044 0.000 0.939 70 K CA -0.604 55.549 56.287 -0.223 0.000 0.809 70 K CB 1.344 33.249 32.500 -0.992 0.000 1.121 70 K HN 0.527 nan 8.250 nan 0.000 0.425 71 V N 4.017 123.992 119.914 0.102 0.000 2.370 71 V HA 0.277 4.399 4.120 0.004 0.000 0.283 71 V C -0.456 175.657 176.094 0.032 0.000 1.023 71 V CA -0.642 61.718 62.300 0.100 0.000 0.857 71 V CB 1.264 33.168 31.823 0.134 0.000 0.985 71 V HN 0.820 nan 8.190 nan 0.000 0.443 72 E N 5.228 125.450 120.200 0.038 0.000 2.145 72 E HA 0.559 4.912 4.350 0.004 0.000 0.270 72 E C -1.336 175.257 176.600 -0.012 0.000 0.906 72 E CA -0.635 55.746 56.400 -0.032 0.000 0.761 72 E CB 1.445 31.117 29.700 -0.046 0.000 1.116 72 E HN 0.652 nan 8.360 nan 0.000 0.408 73 I N 3.812 124.353 120.570 -0.048 0.000 2.355 73 I HA 0.108 4.280 4.170 0.004 0.000 0.288 73 I C -0.171 175.947 176.117 0.001 0.000 0.999 73 I CA -0.721 60.550 61.300 -0.049 0.000 1.163 73 I CB 1.391 39.321 38.000 -0.118 0.000 1.316 73 I HN 0.486 nan 8.210 nan 0.000 0.454 74 D N 4.940 125.361 120.400 0.035 0.000 2.545 74 D HA -0.007 4.636 4.640 0.004 0.000 0.227 74 D C 1.473 177.810 176.300 0.062 0.000 1.150 74 D CA -0.018 54.030 54.000 0.080 0.000 1.046 74 D CB 0.548 41.405 40.800 0.096 0.000 1.098 74 D HN 0.671 nan 8.370 nan 0.000 0.502 75 T N -0.136 114.462 114.554 0.075 0.000 2.951 75 T HA -0.124 4.228 4.350 0.004 0.000 0.268 75 T C 1.780 176.619 174.700 0.231 0.000 1.073 75 T CA 0.668 62.828 62.100 0.099 0.000 1.134 75 T CB 0.018 68.980 68.868 0.156 0.000 0.884 75 T HN 0.256 nan 8.240 nan 0.000 0.479 76 K N 1.037 121.565 120.400 0.213 0.000 2.026 76 K HA -0.067 4.256 4.320 0.004 0.000 0.208 76 K C 2.579 179.284 176.600 0.174 0.000 1.048 76 K CA 1.474 57.890 56.287 0.214 0.000 0.929 76 K CB -0.312 32.262 32.500 0.124 0.000 0.713 76 K HN 0.323 nan 8.250 nan 0.000 0.439 77 S N -0.013 115.759 115.700 0.121 0.000 2.382 77 S HA -0.166 4.307 4.470 0.004 0.000 0.228 77 S C 1.561 176.195 174.600 0.057 0.000 1.027 77 S CA 1.180 59.429 58.200 0.081 0.000 0.991 77 S CB -0.440 62.802 63.200 0.069 0.000 0.823 77 S HN 0.407 nan 8.310 nan 0.000 0.469 78 Y N 0.915 121.155 120.300 -0.100 0.000 2.097 78 Y HA -0.229 4.324 4.550 0.004 0.000 0.282 78 Y C 1.870 177.618 175.900 -0.253 0.000 1.152 78 Y CA 1.540 59.489 58.100 -0.251 0.000 1.136 78 Y CB -0.573 37.618 38.460 -0.449 0.000 0.975 78 Y HN 0.299 nan 8.280 nan 0.000 0.498 79 W N 0.749 122.081 121.300 0.053 0.000 2.388 79 W HA -0.114 4.549 4.660 0.004 0.000 0.294 79 W C 2.354 178.834 176.519 -0.065 0.000 1.212 79 W CA 1.083 58.410 57.345 -0.031 0.000 1.271 79 W CB -0.182 29.326 29.460 0.079 0.000 1.126 79 W HN -0.113 nan 8.180 nan 0.000 0.535 80 K N 0.169 120.669 120.400 0.166 0.000 2.147 80 K HA -0.117 4.205 4.320 0.004 0.000 0.205 80 K C 2.149 178.760 176.600 0.019 0.000 1.049 80 K CA 1.347 57.686 56.287 0.088 0.000 0.936 80 K CB -0.505 32.038 32.500 0.071 0.000 0.722 80 K HN 0.141 nan 8.250 nan 0.000 0.446 81 A N 0.991 123.782 122.820 -0.049 0.000 2.119 81 A HA -0.034 4.289 4.320 0.004 0.000 0.217 81 A C 1.797 179.321 177.584 -0.100 0.000 1.153 81 A CA 0.899 52.884 52.037 -0.086 0.000 0.692 81 A CB -0.255 18.665 19.000 -0.133 0.000 0.799 81 A HN 0.166 nan 8.150 nan 0.000 0.458 82 L N -1.362 119.799 121.223 -0.104 0.000 2.607 82 L HA 0.250 4.592 4.340 0.004 0.000 0.228 82 L C 1.465 178.357 176.870 0.036 0.000 1.123 82 L CA 0.406 55.215 54.840 -0.053 0.000 0.890 82 L CB -0.090 41.924 42.059 -0.075 0.000 1.103 82 L HN 0.502 nan 8.230 nan 0.000 0.468 83 G N 1.534 110.361 108.800 0.044 0.000 2.176 83 G HA2 -0.284 3.678 3.960 0.004 0.000 0.252 83 G HA3 -0.284 3.678 3.960 0.004 0.000 0.252 83 G C -0.033 174.916 174.900 0.082 0.000 1.024 83 G CA 0.087 45.220 45.100 0.055 0.000 0.755 83 G HN 0.332 nan 8.290 nan 0.000 0.507 84 I N 1.207 121.856 120.570 0.132 0.000 2.433 84 I HA 0.439 4.611 4.170 0.004 0.000 0.292 84 I C 0.643 176.824 176.117 0.107 0.000 1.001 84 I CA -0.759 60.614 61.300 0.121 0.000 1.119 84 I CB 2.124 40.218 38.000 0.156 0.000 1.289 84 I HN 0.248 nan 8.210 nan 0.000 0.438 85 S N 6.992 122.729 115.700 0.062 0.000 2.465 85 S HA 0.557 5.029 4.470 0.004 0.000 0.279 85 S C -2.361 172.210 174.600 -0.049 0.000 1.201 85 S CA -1.078 57.148 58.200 0.043 0.000 1.053 85 S CB 0.617 63.851 63.200 0.057 0.000 0.953 85 S HN 0.371 nan 8.310 nan 0.000 0.488 86 P HA 0.405 nan 4.420 nan 0.000 0.286 86 P C 0.075 177.156 177.300 -0.365 0.000 1.292 86 P CA -0.869 62.071 63.100 -0.267 0.000 0.842 86 P CB 0.910 32.619 31.700 0.014 0.000 1.207 87 F N 0.190 119.697 119.950 -0.738 0.000 2.243 87 F HA 0.154 4.684 4.527 0.005 0.000 0.287 87 F C 0.883 176.413 175.800 -0.448 0.000 1.067 87 F CA 0.773 58.321 58.000 -0.753 0.000 1.304 87 F CB -0.645 37.708 39.000 -1.078 0.000 1.087 87 F HN 0.261 nan 8.300 nan 0.000 0.513 88 H N 0.773 119.784 119.070 -0.098 0.000 2.562 88 H HA 0.151 4.710 4.556 0.004 0.000 0.352 88 H C 1.212 176.441 175.328 -0.165 0.000 1.125 88 H CA 0.002 55.971 56.048 -0.130 0.000 1.379 88 H CB 0.676 30.538 29.762 0.167 0.000 1.464 88 H HN 0.086 nan 8.280 nan 0.000 0.563 89 E N 1.487 121.588 120.200 -0.165 0.000 2.106 89 E HA -0.075 4.278 4.350 0.004 0.000 0.192 89 E C 0.380 176.921 176.600 -0.098 0.000 0.984 89 E CA 1.204 57.486 56.400 -0.197 0.000 0.806 89 E CB 0.134 29.630 29.700 -0.340 0.000 0.750 89 E HN 0.783 nan 8.360 nan 0.000 0.458 90 H N -3.350 115.757 119.070 0.061 0.000 2.887 90 H HA 0.644 5.203 4.556 0.005 0.000 0.290 90 H C -1.356 173.914 175.328 -0.098 0.000 1.429 90 H CA -0.811 55.235 56.048 -0.002 0.000 1.137 90 H CB 0.863 30.614 29.762 -0.018 0.000 1.824 90 H HN -0.044 nan 8.280 nan 0.000 0.520 91 A N 0.779 123.589 122.820 -0.016 0.000 2.342 91 A HA 0.530 4.853 4.320 0.004 0.000 0.323 91 A C -0.608 176.927 177.584 -0.082 0.000 1.125 91 A CA -0.648 51.168 52.037 -0.368 0.000 0.785 91 A CB 1.532 19.951 19.000 -0.967 0.000 1.221 91 A HN 0.618 nan 8.150 nan 0.000 0.463 92 E N 0.689 120.897 120.200 0.014 0.000 2.266 92 E HA 0.572 4.924 4.350 0.004 0.000 0.268 92 E C -1.590 175.052 176.600 0.070 0.000 0.879 92 E CA -0.717 55.700 56.400 0.029 0.000 0.762 92 E CB 2.521 32.255 29.700 0.056 0.000 1.199 92 E HN 0.367 nan 8.360 nan 0.000 0.422 93 V N 3.027 122.985 119.914 0.074 0.000 2.482 93 V HA 0.329 4.451 4.120 0.004 0.000 0.295 93 V C -0.682 175.549 176.094 0.228 0.000 1.026 93 V CA -0.762 61.632 62.300 0.156 0.000 0.856 93 V CB 1.769 33.676 31.823 0.140 0.000 1.001 93 V HN 0.393 nan 8.190 nan 0.000 0.424 94 V N 6.498 126.560 119.914 0.246 0.000 2.487 94 V HA 0.748 4.871 4.120 0.004 0.000 0.298 94 V C -0.614 175.686 176.094 0.343 0.000 1.028 94 V CA -0.559 61.877 62.300 0.227 0.000 0.860 94 V CB 1.378 33.303 31.823 0.169 0.000 0.991 94 V HN 0.832 nan 8.190 nan 0.000 0.427 95 F N 1.077 121.113 119.950 0.142 0.000 2.668 95 F HA 0.775 5.306 4.527 0.007 0.000 0.309 95 F C -0.515 175.363 175.800 0.130 0.000 1.117 95 F CA -0.835 57.238 58.000 0.122 0.000 0.951 95 F CB 1.452 40.513 39.000 0.101 0.000 1.323 95 F HN 0.243 nan 8.300 nan 0.000 0.451 96 T N 2.156 116.821 114.554 0.184 0.000 2.799 96 T HA 0.697 5.050 4.350 0.004 0.000 0.286 96 T C -0.151 174.655 174.700 0.176 0.000 0.973 96 T CA -0.200 61.941 62.100 0.069 0.000 1.035 96 T CB 1.188 70.099 68.868 0.073 0.000 0.932 96 T HN 0.905 nan 8.240 nan 0.000 0.469 97 A N 4.419 127.253 122.820 0.023 0.000 2.289 97 A HA 0.603 4.926 4.320 0.004 0.000 0.298 97 A C 0.161 177.772 177.584 0.046 0.000 1.208 97 A CA -0.610 51.418 52.037 -0.014 0.000 0.845 97 A CB 0.113 18.811 19.000 -0.503 0.000 1.125 97 A HN 0.932 nan 8.150 nan 0.000 0.517 104 R N 0.984 121.389 120.500 -0.158 0.000 2.338 104 R HA 0.656 4.998 4.340 0.004 0.000 0.317 104 R C -1.446 174.733 176.300 -0.203 0.000 0.968 104 R CA -0.108 55.950 56.100 -0.071 0.000 0.849 104 R CB 0.390 30.667 30.300 -0.038 0.000 1.128 104 R HN 0.210 nan 8.270 nan 0.000 0.448 105 Y N 0.600 120.881 120.300 -0.032 0.000 2.328 105 Y HA 0.479 5.033 4.550 0.006 0.000 0.336 105 Y C 0.342 176.164 175.900 -0.130 0.000 0.960 105 Y CA -0.613 57.437 58.100 -0.083 0.000 1.134 105 Y CB 2.732 41.141 38.460 -0.086 0.000 1.166 105 Y HN 0.612 nan 8.280 nan 0.000 0.464 106 T N 5.417 119.967 114.554 -0.007 0.000 2.770 106 T HA 0.474 4.827 4.350 0.004 0.000 0.283 106 T C -0.429 174.224 174.700 -0.078 0.000 0.988 106 T CA -0.525 61.543 62.100 -0.054 0.000 0.957 106 T CB 0.324 69.159 68.868 -0.055 0.000 0.930 106 T HN 0.265 nan 8.240 nan 0.000 0.443 107 I N 3.501 124.009 120.570 -0.103 0.000 2.312 107 I HA 0.568 4.740 4.170 0.004 0.000 0.290 107 I C 0.435 176.502 176.117 -0.083 0.000 1.008 107 I CA -0.872 60.362 61.300 -0.110 0.000 1.226 107 I CB 0.512 38.437 38.000 -0.126 0.000 1.371 107 I HN 0.634 nan 8.210 nan 0.000 0.468 108 A N 5.596 128.381 122.820 -0.059 0.000 2.337 108 A HA 0.936 5.259 4.320 0.004 0.000 0.329 108 A C -0.456 177.114 177.584 -0.024 0.000 1.146 108 A CA -0.531 51.478 52.037 -0.048 0.000 0.800 108 A CB 1.581 20.561 19.000 -0.035 0.000 1.220 108 A HN 0.800 nan 8.150 nan 0.000 0.472 109 A N 1.252 124.054 122.820 -0.030 0.000 2.393 109 A HA 0.676 4.999 4.320 0.004 0.000 0.306 109 A C -1.342 176.250 177.584 0.013 0.000 1.050 109 A CA -0.417 51.620 52.037 -0.000 0.000 0.724 109 A CB 1.201 20.169 19.000 -0.054 0.000 1.248 109 A HN 1.640 nan 8.150 nan 0.000 0.424 110 L N 3.198 124.468 121.223 0.077 0.000 2.325 110 L HA 0.683 5.025 4.340 0.004 0.000 0.281 110 L C -1.345 175.630 176.870 0.175 0.000 1.004 110 L CA -0.249 54.648 54.840 0.095 0.000 0.823 110 L CB 0.972 43.085 42.059 0.090 0.000 1.236 110 L HN 0.614 nan 8.230 nan 0.000 0.415 111 L N 4.591 125.937 121.223 0.204 0.000 2.307 111 L HA 0.653 4.996 4.340 0.004 0.000 0.284 111 L C -0.060 177.145 176.870 0.560 0.000 1.023 111 L CA -0.330 54.740 54.840 0.385 0.000 0.810 111 L CB 1.695 43.943 42.059 0.314 0.000 1.231 111 L HN 0.651 nan 8.230 nan 0.000 0.423 112 S N 2.406 118.383 115.700 0.461 0.000 2.634 112 S HA 0.468 4.941 4.470 0.004 0.000 0.296 112 S C -1.989 172.517 174.600 -0.157 0.000 1.104 112 S CA -1.039 57.277 58.200 0.194 0.000 0.920 112 S CB 2.328 65.599 63.200 0.118 0.000 1.111 112 S HN 0.367 nan 8.310 nan 0.000 0.493 113 P HA -0.040 nan 4.420 nan 0.000 0.216 113 P C 0.022 177.153 177.300 -0.282 0.000 1.150 113 P CA 1.363 63.987 63.100 -0.794 0.000 0.837 113 P CB 0.060 31.430 31.700 -0.552 0.000 0.786 114 Y N -2.041 118.198 120.300 -0.102 0.000 2.660 114 Y HA 0.458 5.011 4.550 0.005 0.000 0.254 114 Y C 0.612 176.563 175.900 0.085 0.000 1.176 114 Y CA -0.118 57.959 58.100 -0.039 0.000 1.195 114 Y CB 0.594 38.950 38.460 -0.175 0.000 1.190 114 Y HN -0.183 nan 8.280 nan 0.000 0.535 115 S N 0.164 116.049 115.700 0.309 0.000 2.537 115 S HA 0.638 5.111 4.470 0.004 0.000 0.271 115 S C -1.737 173.013 174.600 0.250 0.000 1.148 115 S CA -0.524 57.806 58.200 0.218 0.000 0.868 115 S CB 0.763 64.022 63.200 0.097 0.000 1.115 115 S HN 0.198 nan 8.310 nan 0.000 0.461 116 Y N 0.395 120.736 120.300 0.068 0.000 2.588 116 Y HA 0.843 5.396 4.550 0.005 0.000 0.343 116 Y C -0.656 175.255 175.900 0.019 0.000 1.065 116 Y CA -0.940 57.184 58.100 0.039 0.000 1.038 116 Y CB 1.112 39.569 38.460 -0.005 0.000 1.297 116 Y HN 0.616 nan 8.280 nan 0.000 0.467 117 S N 0.864 116.698 115.700 0.223 0.000 2.542 117 S HA 0.800 5.273 4.470 0.004 0.000 0.293 117 S C -0.988 173.727 174.600 0.191 0.000 1.089 117 S CA -0.565 57.711 58.200 0.127 0.000 0.961 117 S CB 1.950 65.191 63.200 0.067 0.000 1.062 117 S HN 1.062 nan 8.310 nan 0.000 0.483 118 T N 0.802 115.445 114.554 0.149 0.000 2.900 118 T HA 0.725 5.078 4.350 0.004 0.000 0.295 118 T C -1.174 173.559 174.700 0.056 0.000 1.044 118 T CA -0.257 61.908 62.100 0.108 0.000 0.995 118 T CB 1.931 70.878 68.868 0.131 0.000 1.072 118 T HN 0.886 nan 8.240 nan 0.000 0.473 119 T N 1.765 116.333 114.554 0.023 0.000 2.916 119 T HA 0.747 5.100 4.350 0.004 0.000 0.305 119 T C -1.447 173.238 174.700 -0.024 0.000 1.119 119 T CA -0.367 61.736 62.100 0.005 0.000 1.008 119 T CB 1.224 70.096 68.868 0.005 0.000 1.129 119 T HN 0.921 nan 8.240 nan 0.000 0.480 120 A N 3.110 125.910 122.820 -0.032 0.000 2.303 120 A HA 0.756 5.079 4.320 0.004 0.000 0.320 120 A C -0.798 176.759 177.584 -0.045 0.000 1.192 120 A CA -0.533 51.468 52.037 -0.059 0.000 0.821 120 A CB 1.022 19.977 19.000 -0.075 0.000 1.188 120 A HN 0.725 nan 8.150 nan 0.000 0.492 121 V N 3.182 123.064 119.914 -0.054 0.000 2.384 121 V HA 0.422 4.545 4.120 0.004 0.000 0.287 121 V C -0.387 175.652 176.094 -0.092 0.000 1.020 121 V CA -0.502 61.764 62.300 -0.057 0.000 0.850 121 V CB 1.313 33.108 31.823 -0.047 0.000 0.987 121 V HN 0.594 nan 8.190 nan 0.000 0.436 122 V N 4.616 124.459 119.914 -0.119 0.000 2.350 122 V HA 0.576 4.698 4.120 0.004 0.000 0.285 122 V C 0.229 176.220 176.094 -0.172 0.000 1.014 122 V CA 0.026 62.191 62.300 -0.224 0.000 0.831 122 V CB 1.488 33.152 31.823 -0.264 0.000 1.000 122 V HN 0.988 nan 8.190 nan 0.000 0.433 123 T N 0.000 114.454 114.554 -0.167 0.000 3.816 123 T HA 0.000 4.353 4.350 0.004 0.000 0.228 123 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 123 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658