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 1x8d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIRKAFVMQV NPDAHEEYQR RHNPIWPELE AVLKSHGAHN YAIYLDKARN DATA SEQUENCE LLFAMVEIES EERWNAVAST DVCQRWWKYM TDVMPANPDN SPVSSELQEV DATA SEQUENCE FYLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 I N 2.007 122.515 120.570 -0.104 0.000 2.598 2 I HA 0.121 4.291 4.170 -0.001 0.000 0.284 2 I C 0.163 176.193 176.117 -0.144 0.000 1.140 2 I CA 0.284 61.514 61.300 -0.115 0.000 1.420 2 I CB 0.188 38.133 38.000 -0.091 0.000 1.387 2 I HN 0.427 nan 8.210 nan 0.000 0.553 3 R N 6.678 127.085 120.500 -0.155 0.000 2.207 3 R HA 0.416 4.755 4.340 -0.001 0.000 0.334 3 R C -0.670 175.557 176.300 -0.122 0.000 1.013 3 R CA -0.663 55.348 56.100 -0.150 0.000 0.858 3 R CB 1.148 31.346 30.300 -0.169 0.000 1.094 3 R HN 0.517 nan 8.270 nan 0.000 0.457 4 K N 1.541 121.849 120.400 -0.153 0.000 2.207 4 K HA 0.654 4.974 4.320 -0.001 0.000 0.255 4 K C -0.985 175.619 176.600 0.006 0.000 0.941 4 K CA -0.650 55.578 56.287 -0.097 0.000 0.825 4 K CB 2.288 34.640 32.500 -0.246 0.000 1.119 4 K HN 0.565 nan 8.250 nan 0.000 0.430 5 A N 2.733 125.638 122.820 0.142 0.000 2.486 5 A HA 0.815 5.135 4.320 -0.001 0.000 0.300 5 A C -1.366 176.431 177.584 0.355 0.000 1.048 5 A CA -0.736 51.401 52.037 0.167 0.000 0.696 5 A CB 0.635 19.758 19.000 0.204 0.000 1.278 5 A HN 0.648 nan 8.150 nan 0.000 0.405 6 F N -0.231 119.812 119.950 0.154 0.000 2.711 6 F HA 0.815 5.342 4.527 -0.001 0.000 0.313 6 F C -1.023 174.902 175.800 0.207 0.000 1.141 6 F CA -1.444 56.652 58.000 0.160 0.000 0.941 6 F CB 1.326 40.413 39.000 0.146 0.000 1.349 6 F HN 0.615 nan 8.300 nan 0.000 0.464 7 V N 2.858 122.959 119.914 0.312 0.000 2.604 7 V HA 0.774 4.894 4.120 -0.001 0.000 0.305 7 V C -1.039 175.176 176.094 0.202 0.000 1.043 7 V CA -0.659 61.759 62.300 0.197 0.000 0.888 7 V CB 1.939 33.843 31.823 0.135 0.000 0.995 7 V HN 0.911 nan 8.190 nan 0.000 0.429 8 M N 4.302 123.985 119.600 0.137 0.000 2.788 8 M HA 0.610 5.090 4.480 -0.001 0.000 0.291 8 M C -1.024 175.279 176.300 0.006 0.000 1.213 8 M CA -0.789 54.569 55.300 0.096 0.000 0.768 8 M CB 2.498 35.182 32.600 0.139 0.000 1.766 8 M HN 0.567 nan 8.290 nan 0.000 0.460 9 Q N 0.221 120.002 119.800 -0.032 0.000 2.399 9 Q HA 0.779 5.118 4.340 -0.001 0.000 0.276 9 Q C -1.702 174.219 176.000 -0.133 0.000 1.098 9 Q CA -0.858 54.903 55.803 -0.070 0.000 0.827 9 Q CB 3.517 32.232 28.738 -0.038 0.000 1.386 9 Q HN 0.501 nan 8.270 nan 0.000 0.443 10 V N 1.038 120.864 119.914 -0.148 0.000 2.962 10 V HA 0.388 4.507 4.120 -0.001 0.000 0.313 10 V C -1.249 174.830 176.094 -0.025 0.000 1.099 10 V CA -0.735 61.464 62.300 -0.169 0.000 0.971 10 V CB 2.301 33.915 31.823 -0.348 0.000 1.028 10 V HN 0.828 nan 8.190 nan 0.000 0.430 11 N N 6.742 125.446 118.700 0.007 0.000 2.492 11 N HA 0.226 4.965 4.740 -0.001 0.000 0.260 11 N C -1.776 173.770 175.510 0.060 0.000 1.215 11 N CA -0.761 52.304 53.050 0.024 0.000 0.923 11 N CB 1.100 39.591 38.487 0.007 0.000 1.092 11 N HN 0.582 nan 8.380 nan 0.000 0.448 12 P HA -0.196 nan 4.420 nan 0.000 0.218 12 P C 0.176 177.329 177.300 -0.245 0.000 1.148 12 P CA 1.486 64.529 63.100 -0.095 0.000 0.822 12 P CB 0.136 31.796 31.700 -0.067 0.000 0.784 13 D N -0.954 119.377 120.400 -0.115 0.000 2.342 13 D HA 0.177 4.816 4.640 -0.001 0.000 0.221 13 D C 1.030 177.302 176.300 -0.046 0.000 1.101 13 D CA -0.219 53.719 54.000 -0.103 0.000 0.837 13 D CB -0.248 40.517 40.800 -0.058 0.000 0.938 13 D HN 0.127 nan 8.370 nan 0.000 0.508 14 A N -0.216 122.610 122.820 0.011 0.000 2.589 14 A HA 0.188 4.508 4.320 -0.001 0.000 0.283 14 A C 0.835 178.551 177.584 0.219 0.000 1.187 14 A CA -0.391 51.702 52.037 0.094 0.000 0.957 14 A CB -0.291 18.758 19.000 0.081 0.000 1.175 14 A HN 0.028 nan 8.150 nan 0.000 0.532 15 H N 0.526 119.618 119.070 0.035 0.000 2.319 15 H HA -0.170 4.386 4.556 -0.001 0.000 0.299 15 H C 1.885 177.272 175.328 0.099 0.000 1.092 15 H CA 2.010 58.088 56.048 0.050 0.000 1.302 15 H CB -0.018 29.759 29.762 0.025 0.000 1.373 15 H HN 0.740 nan 8.280 nan 0.000 0.497 16 E N 0.227 120.554 120.200 0.211 0.000 2.047 16 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 16 E C 2.119 178.801 176.600 0.136 0.000 0.987 16 E CA 1.074 57.561 56.400 0.146 0.000 0.799 16 E CB 0.178 29.936 29.700 0.096 0.000 0.752 16 E HN 0.324 nan 8.360 nan 0.000 0.449 17 E N -0.158 120.117 120.200 0.125 0.000 2.110 17 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 17 E C 1.800 178.471 176.600 0.119 0.000 0.988 17 E CA 1.260 57.718 56.400 0.097 0.000 0.804 17 E CB -0.531 29.205 29.700 0.061 0.000 0.745 17 E HN 0.460 nan 8.360 nan 0.000 0.458 18 Y N 0.883 121.219 120.300 0.061 0.000 2.145 18 Y HA -0.215 4.334 4.550 -0.000 0.000 0.286 18 Y C 2.453 178.465 175.900 0.185 0.000 1.145 18 Y CA 2.457 60.614 58.100 0.095 0.000 1.148 18 Y CB -0.357 38.136 38.460 0.055 0.000 0.981 18 Y HN 0.151 nan 8.280 nan 0.000 0.507 19 Q N 0.279 120.229 119.800 0.249 0.000 2.096 19 Q HA -0.280 4.059 4.340 -0.001 0.000 0.204 19 Q C 2.549 178.610 176.000 0.102 0.000 0.982 19 Q CA 1.923 57.814 55.803 0.147 0.000 0.850 19 Q CB -0.298 28.517 28.738 0.128 0.000 0.901 19 Q HN 0.478 nan 8.270 nan 0.000 0.422 20 R N 0.150 120.705 120.500 0.092 0.000 2.083 20 R HA -0.151 4.189 4.340 -0.001 0.000 0.237 20 R C 2.126 178.467 176.300 0.068 0.000 1.137 20 R CA 1.709 57.854 56.100 0.075 0.000 0.951 20 R CB -0.077 30.267 30.300 0.074 0.000 0.851 20 R HN 0.234 nan 8.270 nan 0.000 0.434 21 R N -0.993 119.527 120.500 0.034 0.000 2.241 21 R HA -0.122 4.217 4.340 -0.001 0.000 0.224 21 R C 0.885 177.126 176.300 -0.097 0.000 1.101 21 R CA 1.216 57.309 56.100 -0.012 0.000 0.995 21 R CB -0.146 30.053 30.300 -0.169 0.000 0.870 21 R HN 0.469 nan 8.270 nan 0.000 0.463 22 H N -1.069 117.969 119.070 -0.052 0.000 2.594 22 H HA 0.240 4.796 4.556 -0.001 0.000 0.279 22 H C -0.309 174.981 175.328 -0.063 0.000 1.042 22 H CA -0.074 55.928 56.048 -0.077 0.000 1.177 22 H CB 0.445 30.101 29.762 -0.177 0.000 1.524 22 H HN 0.012 nan 8.280 nan 0.000 0.537 23 N N 2.314 121.049 118.700 0.059 0.000 2.791 23 N HA 0.141 4.881 4.740 -0.001 0.000 0.265 23 N C -2.604 172.929 175.510 0.039 0.000 1.580 23 N CA -0.659 52.414 53.050 0.038 0.000 0.809 23 N CB 2.127 40.636 38.487 0.038 0.000 1.178 23 N HN 0.324 nan 8.380 nan 0.000 0.499 24 P HA 0.514 nan 4.420 nan 0.000 0.286 24 P C 0.387 177.684 177.300 -0.004 0.000 1.292 24 P CA -0.612 62.493 63.100 0.008 0.000 0.842 24 P CB 1.637 33.340 31.700 0.005 0.000 1.207 25 I N -3.487 117.019 120.570 -0.107 0.000 3.156 25 I HA 0.313 4.483 4.170 -0.001 0.000 0.306 25 I C 0.048 176.105 176.117 -0.100 0.000 1.048 25 I CA -1.070 60.058 61.300 -0.286 0.000 1.207 25 I CB 0.100 37.715 38.000 -0.642 0.000 1.456 25 I HN 0.177 nan 8.210 nan 0.000 0.616 26 W N 1.792 122.947 121.300 -0.242 0.000 2.257 26 W HA 0.207 4.866 4.660 -0.001 0.000 0.337 26 W C -1.793 174.618 176.519 -0.179 0.000 1.321 26 W CA -1.710 55.543 57.345 -0.154 0.000 1.267 26 W CB -0.963 28.426 29.460 -0.119 0.000 1.187 26 W HN 0.434 nan 8.180 nan 0.000 0.565 27 P HA -0.219 nan 4.420 nan 0.000 0.218 27 P C 1.467 178.770 177.300 0.004 0.000 1.148 27 P CA 2.317 65.428 63.100 0.018 0.000 0.822 27 P CB 0.185 31.887 31.700 0.004 0.000 0.784 28 E N -0.655 119.562 120.200 0.029 0.000 2.268 28 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 28 E C 1.784 178.382 176.600 -0.004 0.000 0.995 28 E CA 0.691 57.097 56.400 0.009 0.000 0.836 28 E CB -0.953 28.746 29.700 -0.001 0.000 0.763 28 E HN 0.163 nan 8.360 nan 0.000 0.491 29 L N 1.337 122.548 121.223 -0.020 0.000 2.162 29 L HA 0.024 4.363 4.340 -0.001 0.000 0.205 29 L C 2.321 179.079 176.870 -0.187 0.000 1.086 29 L CA 1.719 56.455 54.840 -0.174 0.000 0.778 29 L CB -0.237 41.548 42.059 -0.457 0.000 0.928 29 L HN 0.160 nan 8.230 nan 0.000 0.446 30 E N -0.231 119.878 120.200 -0.151 0.000 2.077 30 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 30 E C 2.088 178.656 176.600 -0.053 0.000 0.989 30 E CA 1.209 57.544 56.400 -0.108 0.000 0.800 30 E CB -0.145 29.505 29.700 -0.085 0.000 0.746 30 E HN 0.593 nan 8.360 nan 0.000 0.452 31 A N 0.401 123.198 122.820 -0.039 0.000 1.933 31 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 31 A C 2.362 179.953 177.584 0.012 0.000 1.175 31 A CA 1.421 53.450 52.037 -0.013 0.000 0.628 31 A CB -0.518 18.476 19.000 -0.011 0.000 0.814 31 A HN 0.240 nan 8.150 nan 0.000 0.444 32 V N -0.049 119.862 119.914 -0.006 0.000 2.379 32 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 32 V C 2.538 178.676 176.094 0.072 0.000 1.044 32 V CA 1.720 64.040 62.300 0.033 0.000 1.036 32 V CB -0.667 31.093 31.823 -0.104 0.000 0.664 32 V HN 0.565 nan 8.190 nan 0.000 0.453 33 L N -0.475 120.746 121.223 -0.004 0.000 1.994 33 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 33 L C 2.749 179.686 176.870 0.111 0.000 1.071 33 L CA 1.449 56.333 54.840 0.073 0.000 0.745 33 L CB -0.685 41.444 42.059 0.116 0.000 0.892 33 L HN 0.228 nan 8.230 nan 0.000 0.431 34 K N -0.298 120.126 120.400 0.040 0.000 2.057 34 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 34 K C 2.331 178.939 176.600 0.013 0.000 1.049 34 K CA 1.602 57.874 56.287 -0.025 0.000 0.931 34 K CB -0.755 31.720 32.500 -0.042 0.000 0.714 34 K HN 0.201 nan 8.250 nan 0.000 0.440 35 S N 0.820 116.556 115.700 0.059 0.000 2.387 35 S HA -0.189 4.280 4.470 -0.001 0.000 0.230 35 S C 1.215 175.805 174.600 -0.016 0.000 1.035 35 S CA 1.248 59.465 58.200 0.028 0.000 1.014 35 S CB -0.224 63.007 63.200 0.051 0.000 0.836 35 S HN 0.404 nan 8.310 nan 0.000 0.466 36 H N 0.254 119.331 119.070 0.011 0.000 2.567 36 H HA 0.416 4.972 4.556 -0.001 0.000 0.294 36 H C 1.362 176.756 175.328 0.110 0.000 1.050 36 H CA 0.194 56.269 56.048 0.046 0.000 1.168 36 H CB -0.343 29.430 29.762 0.017 0.000 1.422 36 H HN 0.481 nan 8.280 nan 0.000 0.562 37 G N -0.073 108.819 108.800 0.153 0.000 2.160 37 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 37 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 37 G C 0.280 175.292 174.900 0.186 0.000 1.022 37 G CA 0.134 45.338 45.100 0.173 0.000 0.741 37 G HN 0.713 nan 8.290 nan 0.000 0.508 38 A N -0.187 122.685 122.820 0.086 0.000 2.306 38 A HA 0.863 5.183 4.320 -0.001 0.000 0.314 38 A C -0.071 177.392 177.584 -0.201 0.000 1.164 38 A CA -0.186 51.900 52.037 0.082 0.000 0.822 38 A CB 0.808 19.971 19.000 0.273 0.000 1.130 38 A HN 0.714 nan 8.150 nan 0.000 0.496 39 H N -0.267 118.824 119.070 0.035 0.000 2.961 39 H HA 0.397 4.953 4.556 -0.001 0.000 0.371 39 H C -0.182 175.167 175.328 0.035 0.000 1.190 39 H CA -0.460 55.612 56.048 0.041 0.000 1.138 39 H CB 0.899 30.671 29.762 0.016 0.000 1.816 39 H HN 0.888 nan 8.280 nan 0.000 0.551 40 N N 0.261 119.068 118.700 0.179 0.000 2.707 40 N HA -0.283 4.456 4.740 -0.001 0.000 0.253 40 N C -1.076 174.517 175.510 0.137 0.000 0.998 40 N CA 0.050 53.175 53.050 0.126 0.000 0.751 40 N CB -0.659 37.886 38.487 0.097 0.000 0.920 40 N HN 0.325 nan 8.380 nan 0.000 0.539 41 Y N 1.431 121.732 120.300 0.002 0.000 2.587 41 Y HA 0.434 4.983 4.550 -0.001 0.000 0.344 41 Y C 0.280 176.140 175.900 -0.067 0.000 1.061 41 Y CA -1.020 57.072 58.100 -0.014 0.000 1.370 41 Y CB -0.082 38.408 38.460 0.049 0.000 1.163 41 Y HN 0.257 nan 8.280 nan 0.000 0.527 42 A N 7.224 130.173 122.820 0.215 0.000 2.401 42 A HA 0.838 5.158 4.320 -0.001 0.000 0.310 42 A C -1.326 176.110 177.584 -0.245 0.000 1.075 42 A CA -0.776 51.190 52.037 -0.117 0.000 0.746 42 A CB 1.077 19.998 19.000 -0.132 0.000 1.277 42 A HN 0.674 nan 8.150 nan 0.000 0.425 43 I N 1.336 121.615 120.570 -0.485 0.000 2.499 43 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 43 I C -1.593 174.193 176.117 -0.551 0.000 1.048 43 I CA -0.360 60.707 61.300 -0.388 0.000 1.062 43 I CB 1.977 39.838 38.000 -0.232 0.000 1.238 43 I HN 0.673 nan 8.210 nan 0.000 0.426 44 Y N 5.573 125.803 120.300 -0.117 0.000 2.429 44 Y HA 0.550 5.100 4.550 -0.001 0.000 0.342 44 Y C -0.368 175.527 175.900 -0.009 0.000 1.004 44 Y CA -0.970 57.119 58.100 -0.018 0.000 1.075 44 Y CB 1.840 40.351 38.460 0.084 0.000 1.214 44 Y HN 0.345 nan 8.280 nan 0.000 0.455 45 L N 3.664 124.939 121.223 0.086 0.000 2.275 45 L HA 0.429 4.768 4.340 -0.001 0.000 0.288 45 L C -0.624 176.236 176.870 -0.017 0.000 1.046 45 L CA -0.289 54.525 54.840 -0.044 0.000 0.805 45 L CB 0.803 42.781 42.059 -0.134 0.000 1.193 45 L HN 0.604 nan 8.230 nan 0.000 0.426 46 D N 4.130 124.500 120.400 -0.050 0.000 2.467 46 D HA 0.163 4.803 4.640 -0.001 0.000 0.220 46 D C 0.582 176.841 176.300 -0.069 0.000 1.103 46 D CA -0.120 53.864 54.000 -0.027 0.000 0.886 46 D CB 0.938 41.729 40.800 -0.015 0.000 1.025 46 D HN 0.636 nan 8.370 nan 0.000 0.514 47 K N 2.042 122.419 120.400 -0.038 0.000 2.097 47 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 47 K C 1.750 178.443 176.600 0.154 0.000 1.050 47 K CA 1.123 57.441 56.287 0.052 0.000 0.938 47 K CB 0.141 32.720 32.500 0.132 0.000 0.718 47 K HN 0.376 nan 8.250 nan 0.000 0.442 48 A N 1.490 124.353 122.820 0.072 0.000 2.014 48 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 48 A C 1.799 179.410 177.584 0.046 0.000 1.163 48 A CA 1.020 53.090 52.037 0.057 0.000 0.652 48 A CB -0.104 18.913 19.000 0.028 0.000 0.808 48 A HN 0.188 nan 8.150 nan 0.000 0.449 49 R N -1.445 119.074 120.500 0.032 0.000 2.397 49 R HA 0.107 4.447 4.340 -0.001 0.000 0.241 49 R C -0.363 175.948 176.300 0.018 0.000 0.914 49 R CA 0.131 56.241 56.100 0.016 0.000 1.071 49 R CB 0.230 30.528 30.300 -0.004 0.000 1.116 49 R HN 0.407 nan 8.270 nan 0.000 0.524 50 N N 1.037 119.757 118.700 0.033 0.000 2.754 50 N HA -0.163 4.577 4.740 -0.001 0.000 0.248 50 N C -1.037 174.438 175.510 -0.058 0.000 1.093 50 N CA 0.969 54.031 53.050 0.021 0.000 0.699 50 N CB -1.312 37.217 38.487 0.071 0.000 1.016 50 N HN 0.250 nan 8.380 nan 0.000 0.552 51 L N -0.047 121.131 121.223 -0.076 0.000 2.342 51 L HA 0.607 4.946 4.340 -0.001 0.000 0.271 51 L C 0.298 177.121 176.870 -0.079 0.000 1.008 51 L CA -0.800 54.004 54.840 -0.060 0.000 0.818 51 L CB 1.703 43.751 42.059 -0.020 0.000 1.296 51 L HN -0.061 nan 8.230 nan 0.000 0.427 52 L N 2.748 123.938 121.223 -0.056 0.000 2.319 52 L HA 0.420 4.759 4.340 -0.001 0.000 0.281 52 L C -0.981 175.943 176.870 0.090 0.000 1.005 52 L CA -0.395 54.419 54.840 -0.043 0.000 0.828 52 L CB 1.792 43.762 42.059 -0.149 0.000 1.227 52 L HN 0.356 nan 8.230 nan 0.000 0.415 53 F N 4.164 124.098 119.950 -0.027 0.000 2.405 53 F HA 0.761 5.287 4.527 -0.000 0.000 0.355 53 F C -0.147 175.641 175.800 -0.021 0.000 1.121 53 F CA -1.037 56.953 58.000 -0.018 0.000 1.112 53 F CB 0.987 40.005 39.000 0.030 0.000 1.126 53 F HN 0.439 nan 8.300 nan 0.000 0.481 54 A N 7.714 130.273 122.820 -0.434 0.000 2.374 54 A HA 0.900 5.220 4.320 -0.001 0.000 0.317 54 A C -1.162 175.977 177.584 -0.741 0.000 1.094 54 A CA -0.844 50.782 52.037 -0.684 0.000 0.765 54 A CB 1.237 19.733 19.000 -0.840 0.000 1.268 54 A HN 0.817 nan 8.150 nan 0.000 0.438 55 M N 1.778 121.086 119.600 -0.486 0.000 2.386 55 M HA 0.644 5.124 4.480 -0.001 0.000 0.293 55 M C -1.129 175.054 176.300 -0.194 0.000 1.120 55 M CA -0.780 54.342 55.300 -0.298 0.000 0.909 55 M CB 2.227 34.688 32.600 -0.231 0.000 1.661 55 M HN 0.572 nan 8.290 nan 0.000 0.452 56 V N 2.064 121.829 119.914 -0.249 0.000 2.969 56 V HA 0.475 4.595 4.120 -0.001 0.000 0.304 56 V C -1.643 174.276 176.094 -0.293 0.000 1.192 56 V CA -0.297 61.809 62.300 -0.325 0.000 0.962 56 V CB 2.804 34.157 31.823 -0.784 0.000 1.045 56 V HN 0.946 nan 8.190 nan 0.000 0.428 57 E N 6.258 126.358 120.200 -0.168 0.000 2.156 57 E HA 0.533 4.882 4.350 -0.001 0.000 0.279 57 E C -0.585 175.967 176.600 -0.081 0.000 0.965 57 E CA -0.577 55.750 56.400 -0.122 0.000 0.789 57 E CB 1.862 31.530 29.700 -0.054 0.000 1.098 57 E HN 0.663 nan 8.360 nan 0.000 0.397 58 I N -0.234 120.262 120.570 -0.123 0.000 2.797 58 I HA 0.340 4.509 4.170 -0.001 0.000 0.307 58 I C 0.445 176.578 176.117 0.026 0.000 1.033 58 I CA -0.800 60.486 61.300 -0.024 0.000 1.071 58 I CB 1.569 39.504 38.000 -0.110 0.000 1.255 58 I HN 0.549 nan 8.210 nan 0.000 0.445 59 E N 1.624 121.885 120.200 0.103 0.000 2.122 59 E HA 0.008 4.358 4.350 -0.001 0.000 0.190 59 E C 0.414 177.048 176.600 0.056 0.000 0.977 59 E CA 0.750 57.192 56.400 0.070 0.000 0.820 59 E CB 0.262 30.029 29.700 0.111 0.000 0.770 59 E HN 0.693 nan 8.360 nan 0.000 0.462 60 S N -0.583 115.172 115.700 0.092 0.000 2.540 60 S HA 0.133 4.602 4.470 -0.001 0.000 0.275 60 S C 0.264 174.947 174.600 0.138 0.000 1.123 60 S CA -0.750 57.505 58.200 0.091 0.000 0.907 60 S CB 1.521 64.774 63.200 0.088 0.000 1.081 60 S HN -0.062 nan 8.310 nan 0.000 0.476 61 E N 2.369 122.634 120.200 0.108 0.000 2.152 61 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 61 E C 1.475 178.176 176.600 0.169 0.000 0.983 61 E CA 0.921 57.406 56.400 0.142 0.000 0.818 61 E CB -0.012 29.740 29.700 0.087 0.000 0.758 61 E HN 0.884 nan 8.360 nan 0.000 0.467 62 E N 1.011 121.282 120.200 0.119 0.000 2.072 62 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 62 E C 2.056 178.726 176.600 0.116 0.000 0.982 62 E CA 0.570 57.028 56.400 0.097 0.000 0.803 62 E CB 0.157 29.896 29.700 0.064 0.000 0.755 62 E HN 0.061 nan 8.360 nan 0.000 0.453 63 R N -0.007 120.578 120.500 0.142 0.000 2.092 63 R HA -0.107 4.233 4.340 -0.001 0.000 0.231 63 R C 2.262 178.713 176.300 0.253 0.000 1.119 63 R CA 1.423 57.631 56.100 0.180 0.000 0.970 63 R CB -0.461 29.924 30.300 0.141 0.000 0.864 63 R HN 0.471 nan 8.270 nan 0.000 0.440 64 W N 2.160 123.503 121.300 0.072 0.000 2.379 64 W HA -0.139 4.520 4.660 -0.001 0.000 0.307 64 W C 0.970 177.491 176.519 0.004 0.000 1.200 64 W CA 1.122 58.486 57.345 0.032 0.000 1.297 64 W CB -0.223 29.238 29.460 0.001 0.000 1.140 64 W HN 0.087 nan 8.180 nan 0.000 0.507 65 N N 1.161 119.861 118.700 0.001 0.000 2.289 65 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 65 N C 1.836 177.251 175.510 -0.159 0.000 1.016 65 N CA 1.769 54.753 53.050 -0.111 0.000 0.872 65 N CB -0.773 37.735 38.487 0.035 0.000 0.973 65 N HN 0.199 nan 8.380 nan 0.000 0.433 66 A N 0.731 123.505 122.820 -0.078 0.000 2.019 66 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 66 A C 2.449 179.896 177.584 -0.229 0.000 1.164 66 A CA 0.925 52.932 52.037 -0.051 0.000 0.644 66 A CB -0.602 18.473 19.000 0.124 0.000 0.805 66 A HN 0.094 nan 8.150 nan 0.000 0.449 67 V N -0.004 119.628 119.914 -0.470 0.000 2.324 67 V HA -0.338 3.782 4.120 -0.001 0.000 0.250 67 V C 3.028 178.780 176.094 -0.571 0.000 1.060 67 V CA 2.018 63.886 62.300 -0.722 0.000 1.042 67 V CB -1.309 29.991 31.823 -0.872 0.000 0.650 67 V HN 0.627 nan 8.190 nan 0.000 0.450 68 A N -0.601 121.935 122.820 -0.473 0.000 2.024 68 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 68 A C 2.373 179.769 177.584 -0.313 0.000 1.164 68 A CA 2.279 54.069 52.037 -0.412 0.000 0.643 68 A CB -0.506 18.469 19.000 -0.041 0.000 0.806 68 A HN 0.540 nan 8.150 nan 0.000 0.451 69 S N -0.505 115.069 115.700 -0.210 0.000 2.528 69 S HA 0.032 4.502 4.470 -0.001 0.000 0.219 69 S C 1.087 175.606 174.600 -0.135 0.000 0.985 69 S CA 0.546 58.672 58.200 -0.124 0.000 0.914 69 S CB -0.403 62.759 63.200 -0.063 0.000 0.776 69 S HN 0.829 nan 8.310 nan 0.000 0.526 70 T N 1.050 115.483 114.554 -0.201 0.000 2.932 70 T HA 0.106 4.456 4.350 -0.001 0.000 0.312 70 T C 0.538 175.157 174.700 -0.134 0.000 1.071 70 T CA -0.422 61.585 62.100 -0.154 0.000 1.128 70 T CB 0.522 69.272 68.868 -0.197 0.000 0.984 70 T HN -0.091 nan 8.240 nan 0.000 0.549 71 D N 1.011 121.368 120.400 -0.071 0.000 2.104 71 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 71 D C 2.218 178.503 176.300 -0.024 0.000 0.994 71 D CA 1.084 55.062 54.000 -0.037 0.000 0.830 71 D CB -0.560 40.230 40.800 -0.018 0.000 0.959 71 D HN 0.435 nan 8.370 nan 0.000 0.452 72 V N 0.485 120.382 119.914 -0.028 0.000 2.287 72 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 72 V C 2.542 178.646 176.094 0.018 0.000 1.053 72 V CA 2.260 64.582 62.300 0.037 0.000 1.027 72 V CB -0.434 31.393 31.823 0.007 0.000 0.646 72 V HN 0.409 nan 8.190 nan 0.000 0.447 73 C N 0.067 119.248 119.300 -0.199 0.000 2.440 73 C HA -0.111 4.349 4.460 -0.001 0.000 0.278 73 C C 2.755 177.472 174.990 -0.454 0.000 1.295 73 C CA 1.361 60.114 59.018 -0.440 0.000 1.738 73 C CB -1.165 26.128 27.740 -0.745 0.000 1.987 73 C HN 0.691 nan 8.230 nan 0.000 0.492 74 Q N 0.376 120.020 119.800 -0.261 0.000 2.124 74 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 74 Q C 2.375 178.448 176.000 0.120 0.000 0.977 74 Q CA 1.347 57.118 55.803 -0.054 0.000 0.850 74 Q CB -0.618 28.118 28.738 -0.004 0.000 0.901 74 Q HN 0.739 nan 8.270 nan 0.000 0.429 75 R N -0.198 120.396 120.500 0.157 0.000 2.092 75 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 75 R C 2.065 178.656 176.300 0.486 0.000 1.119 75 R CA 0.921 57.198 56.100 0.295 0.000 0.970 75 R CB -0.285 30.183 30.300 0.280 0.000 0.864 75 R HN 0.412 nan 8.270 nan 0.000 0.440 76 W N 0.578 121.981 121.300 0.170 0.000 2.378 76 W HA -0.227 4.433 4.660 -0.001 0.000 0.313 76 W C 1.099 177.704 176.519 0.144 0.000 1.197 76 W CA 0.794 58.065 57.345 -0.124 0.000 1.304 76 W CB -0.505 28.728 29.460 -0.378 0.000 1.148 76 W HN 0.183 nan 8.180 nan 0.000 0.494 77 W N 1.246 122.598 121.300 0.086 0.000 2.338 77 W HA -0.181 4.479 4.660 -0.000 0.000 0.304 77 W C 2.477 178.965 176.519 -0.053 0.000 1.212 77 W CA 1.586 58.910 57.345 -0.035 0.000 1.264 77 W CB -1.380 28.119 29.460 0.064 0.000 1.142 77 W HN 0.009 nan 8.180 nan 0.000 0.512 78 K N -0.538 120.025 120.400 0.271 0.000 2.057 78 K HA -0.257 4.062 4.320 -0.001 0.000 0.207 78 K C 2.148 178.832 176.600 0.140 0.000 1.049 78 K CA 1.605 58.002 56.287 0.182 0.000 0.931 78 K CB -0.789 31.824 32.500 0.189 0.000 0.714 78 K HN 0.121 nan 8.250 nan 0.000 0.440 79 Y N 0.738 121.048 120.300 0.017 0.000 2.274 79 Y HA -0.148 4.402 4.550 -0.001 0.000 0.290 79 Y C 1.737 177.510 175.900 -0.211 0.000 1.145 79 Y CA 1.383 59.455 58.100 -0.048 0.000 1.203 79 Y CB 0.025 38.505 38.460 0.032 0.000 0.984 79 Y HN 0.049 nan 8.280 nan 0.000 0.533 80 M N 0.129 119.446 119.600 -0.471 0.000 2.558 80 M HA -0.038 4.442 4.480 -0.001 0.000 0.255 80 M C 2.071 178.216 176.300 -0.258 0.000 1.113 80 M CA 1.353 56.330 55.300 -0.540 0.000 1.097 80 M CB -1.699 30.590 32.600 -0.518 0.000 1.426 80 M HN 0.478 nan 8.290 nan 0.000 0.488 81 T N -0.687 113.777 114.554 -0.151 0.000 2.849 81 T HA -0.156 4.194 4.350 -0.001 0.000 0.270 81 T C 1.111 175.760 174.700 -0.086 0.000 1.066 81 T CA 1.613 63.660 62.100 -0.088 0.000 1.130 81 T CB -0.563 68.282 68.868 -0.037 0.000 0.864 81 T HN 0.434 nan 8.240 nan 0.000 0.481 82 D N 1.868 122.197 120.400 -0.118 0.000 2.349 82 D HA -0.027 4.612 4.640 -0.001 0.000 0.224 82 D C 1.640 177.891 176.300 -0.081 0.000 1.029 82 D CA 0.720 54.667 54.000 -0.089 0.000 0.879 82 D CB -0.210 40.537 40.800 -0.088 0.000 0.906 82 D HN 0.596 nan 8.370 nan 0.000 0.528 83 V N -2.820 117.041 119.914 -0.089 0.000 3.432 83 V HA 0.425 4.544 4.120 -0.001 0.000 0.298 83 V C 0.323 176.422 176.094 0.008 0.000 1.464 83 V CA -0.199 62.087 62.300 -0.023 0.000 1.046 83 V CB -0.630 31.197 31.823 0.006 0.000 0.887 83 V HN 0.295 nan 8.190 nan 0.000 0.441 84 M N -1.513 118.073 119.600 -0.023 0.000 2.562 84 M HA 0.721 5.201 4.480 -0.001 0.000 0.281 84 M C -3.436 172.837 176.300 -0.044 0.000 1.195 84 M CA -1.394 53.887 55.300 -0.031 0.000 0.888 84 M CB 1.780 34.368 32.600 -0.019 0.000 1.731 84 M HN -0.197 nan 8.290 nan 0.000 0.493 85 P HA 0.416 nan 4.420 nan 0.000 0.267 85 P C -1.205 176.055 177.300 -0.067 0.000 1.209 85 P CA 0.186 63.258 63.100 -0.047 0.000 0.763 85 P CB 0.808 32.486 31.700 -0.038 0.000 0.816 86 A N 3.589 126.366 122.820 -0.071 0.000 2.479 86 A HA 0.566 4.885 4.320 -0.001 0.000 0.296 86 A C -0.401 177.133 177.584 -0.082 0.000 1.121 86 A CA -0.810 51.164 52.037 -0.104 0.000 0.743 86 A CB 0.955 19.890 19.000 -0.108 0.000 1.323 86 A HN 0.507 nan 8.150 nan 0.000 0.415 87 N N 0.604 119.243 118.700 -0.102 0.000 2.381 87 N HA 0.347 5.086 4.740 -0.001 0.000 0.254 87 N C -1.994 173.493 175.510 -0.039 0.000 1.264 87 N CA -1.170 51.840 53.050 -0.066 0.000 0.942 87 N CB 0.494 38.935 38.487 -0.076 0.000 1.190 87 N HN 0.344 nan 8.380 nan 0.000 0.495 88 P HA -0.166 nan 4.420 nan 0.000 0.217 88 P C 0.026 177.335 177.300 0.015 0.000 1.148 88 P CA 1.213 64.312 63.100 -0.001 0.000 0.828 88 P CB 0.004 31.706 31.700 0.003 0.000 0.783 89 D N -2.609 117.803 120.400 0.020 0.000 2.336 89 D HA -0.047 4.592 4.640 -0.001 0.000 0.229 89 D C 0.385 176.737 176.300 0.088 0.000 1.061 89 D CA -0.014 54.020 54.000 0.055 0.000 0.875 89 D CB -0.918 39.920 40.800 0.065 0.000 0.904 89 D HN 0.003 nan 8.370 nan 0.000 0.525 90 N N -1.034 117.690 118.700 0.040 0.000 2.980 90 N HA -0.175 4.564 4.740 -0.001 0.000 0.219 90 N C -0.476 174.986 175.510 -0.081 0.000 0.883 90 N CA 1.140 54.217 53.050 0.044 0.000 1.018 90 N CB -1.976 36.606 38.487 0.159 0.000 1.041 90 N HN 0.503 nan 8.380 nan 0.000 0.592 91 S N 1.420 116.991 115.700 -0.214 0.000 2.562 91 S HA 0.395 4.864 4.470 -0.001 0.000 0.281 91 S C -2.156 172.055 174.600 -0.649 0.000 1.333 91 S CA -0.863 56.816 58.200 -0.867 0.000 1.052 91 S CB 1.406 64.192 63.200 -0.689 0.000 0.884 91 S HN 0.124 nan 8.310 nan 0.000 0.506 92 P HA 0.119 nan 4.420 nan 0.000 0.271 92 P C -0.360 176.803 177.300 -0.229 0.000 1.218 92 P CA -0.462 62.414 63.100 -0.372 0.000 0.780 92 P CB 0.517 32.051 31.700 -0.277 0.000 0.901 93 V N 2.691 122.531 119.914 -0.124 0.000 2.540 93 V HA 0.172 4.292 4.120 -0.001 0.000 0.297 93 V C 1.035 177.118 176.094 -0.019 0.000 1.024 93 V CA 1.188 63.447 62.300 -0.067 0.000 1.105 93 V CB -0.052 31.747 31.823 -0.041 0.000 0.938 93 V HN 0.778 nan 8.190 nan 0.000 0.482 94 S N 4.134 119.835 115.700 0.002 0.000 2.550 94 S HA 0.724 5.194 4.470 -0.001 0.000 0.270 94 S C -0.912 173.740 174.600 0.086 0.000 1.145 94 S CA -0.505 57.745 58.200 0.084 0.000 0.852 94 S CB 2.185 65.441 63.200 0.093 0.000 1.119 94 S HN 0.661 nan 8.310 nan 0.000 0.465 95 S N 1.853 117.641 115.700 0.146 0.000 2.541 95 S HA 0.424 4.894 4.470 -0.001 0.000 0.280 95 S C -1.116 173.598 174.600 0.190 0.000 1.112 95 S CA -0.734 57.541 58.200 0.124 0.000 0.925 95 S CB 1.739 64.993 63.200 0.091 0.000 1.067 95 S HN 0.797 nan 8.310 nan 0.000 0.479 96 E N 2.336 122.628 120.200 0.154 0.000 2.354 96 E HA 0.370 4.720 4.350 -0.001 0.000 0.269 96 E C -1.021 175.672 176.600 0.155 0.000 1.036 96 E CA -0.322 56.190 56.400 0.186 0.000 0.876 96 E CB 0.527 30.302 29.700 0.125 0.000 1.009 96 E HN 0.462 nan 8.360 nan 0.000 0.416 97 L N 3.167 124.496 121.223 0.177 0.000 2.344 97 L HA 0.336 4.676 4.340 -0.001 0.000 0.272 97 L C 0.093 177.023 176.870 0.100 0.000 1.035 97 L CA -0.685 54.231 54.840 0.127 0.000 0.807 97 L CB 1.511 43.658 42.059 0.147 0.000 1.237 97 L HN 0.565 nan 8.230 nan 0.000 0.442 98 Q N 2.145 121.987 119.800 0.071 0.000 2.314 98 Q HA 0.169 4.509 4.340 -0.001 0.000 0.259 98 Q C -0.638 175.399 176.000 0.063 0.000 0.951 98 Q CA -0.507 55.332 55.803 0.059 0.000 0.909 98 Q CB 1.428 30.193 28.738 0.044 0.000 1.236 98 Q HN 0.500 nan 8.270 nan 0.000 0.444 99 E N 2.795 123.034 120.200 0.065 0.000 2.351 99 E HA 0.034 4.383 4.350 -0.001 0.000 0.266 99 E C 0.344 176.997 176.600 0.088 0.000 1.031 99 E CA -0.073 56.376 56.400 0.081 0.000 0.911 99 E CB 0.703 30.439 29.700 0.059 0.000 0.986 99 E HN 0.601 nan 8.360 nan 0.000 0.446 100 V N 2.800 122.785 119.914 0.119 0.000 3.604 100 V HA 0.382 4.502 4.120 -0.001 0.000 0.277 100 V C -0.188 176.050 176.094 0.240 0.000 1.399 100 V CA -0.328 62.051 62.300 0.131 0.000 1.034 100 V CB -0.086 31.790 31.823 0.088 0.000 0.824 100 V HN 0.483 nan 8.190 nan 0.000 0.439 101 F N 0.636 120.624 119.950 0.062 0.000 2.628 101 F HA 0.753 5.280 4.527 -0.001 0.000 0.309 101 F C -1.899 173.989 175.800 0.147 0.000 1.108 101 F CA -2.024 56.017 58.000 0.069 0.000 0.971 101 F CB 2.055 41.066 39.000 0.019 0.000 1.279 101 F HN 0.037 nan 8.300 nan 0.000 0.441 102 Y N 6.881 126.761 120.300 -0.701 0.000 2.299 102 Y HA 0.566 5.115 4.550 -0.001 0.000 0.318 102 Y C -2.325 173.156 175.900 -0.698 0.000 1.205 102 Y CA -0.961 56.745 58.100 -0.656 0.000 1.106 102 Y CB 1.366 39.668 38.460 -0.262 0.000 1.246 102 Y HN 0.719 nan 8.280 nan 0.000 0.415 103 L N 8.992 129.528 121.223 -1.144 0.000 2.345 103 L HA 0.724 5.064 4.340 -0.001 0.000 0.274 103 L C -2.337 174.198 176.870 -0.557 0.000 0.999 103 L CA -1.506 52.956 54.840 -0.629 0.000 0.849 103 L CB 0.480 42.267 42.059 -0.454 0.000 1.220 103 L HN 0.553 nan 8.230 nan 0.000 0.422 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 104 P CB 0.000 31.709 31.700 0.014 0.000 0.726