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 2wdq_1_D DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.540 175.510 0.051 0.000 1.280 11 N CA 0.000 53.065 53.050 0.026 0.000 0.885 11 N CB 0.000 38.497 38.487 0.016 0.000 1.341 12 G N -0.408 108.418 108.800 0.043 0.000 2.408 12 G HA2 -0.124 3.836 3.960 0.001 0.000 0.217 12 G HA3 -0.124 3.836 3.960 0.001 0.000 0.217 12 G C 1.006 175.960 174.900 0.090 0.000 1.150 12 G CA 1.278 46.413 45.100 0.059 0.000 0.776 12 G HN 0.366 nan 8.290 nan 0.000 0.542 13 V N 0.240 120.197 119.914 0.072 0.000 2.407 13 V HA -0.228 3.892 4.120 0.001 0.000 0.248 13 V C 2.369 178.583 176.094 0.199 0.000 1.055 13 V CA 2.080 64.436 62.300 0.095 0.000 1.049 13 V CB -0.734 31.120 31.823 0.051 0.000 0.662 13 V HN 0.581 nan 8.190 nan 0.000 0.455 14 H N -0.142 118.960 119.070 0.053 0.000 2.326 14 H HA -0.167 4.389 4.556 0.001 0.000 0.301 14 H C 2.188 177.547 175.328 0.051 0.000 1.081 14 H CA 1.670 57.743 56.048 0.043 0.000 1.334 14 H CB 0.227 29.993 29.762 0.007 0.000 1.385 14 H HN 0.385 nan 8.280 nan 0.000 0.504 15 D N 0.273 120.685 120.400 0.021 0.000 2.097 15 D HA -0.163 4.477 4.640 0.001 0.000 0.195 15 D C 2.004 178.314 176.300 0.017 0.000 0.989 15 D CA 0.800 54.764 54.000 -0.059 0.000 0.827 15 D CB -0.694 40.075 40.800 -0.052 0.000 0.966 15 D HN 0.319 nan 8.370 nan 0.000 0.456 16 F N 1.184 121.110 119.950 -0.041 0.000 2.095 16 F HA -0.160 4.368 4.527 0.001 0.000 0.298 16 F C 2.177 177.969 175.800 -0.012 0.000 1.104 16 F CA 1.292 59.282 58.000 -0.018 0.000 1.232 16 F CB -0.159 38.843 39.000 0.004 0.000 0.987 16 F HN -0.096 nan 8.300 nan 0.000 0.475 17 I N -0.294 120.378 120.570 0.171 0.000 2.252 17 I HA -0.294 3.876 4.170 0.001 0.000 0.245 17 I C 2.300 178.395 176.117 -0.037 0.000 1.102 17 I CA 1.060 62.399 61.300 0.066 0.000 1.385 17 I CB -0.504 37.579 38.000 0.138 0.000 1.064 17 I HN 0.193 nan 8.210 nan 0.000 0.414 18 L N -0.102 121.076 121.223 -0.076 0.000 2.056 18 L HA -0.176 4.165 4.340 0.001 0.000 0.207 18 L C 2.602 179.446 176.870 -0.044 0.000 1.078 18 L CA 0.930 55.718 54.840 -0.085 0.000 0.749 18 L CB -0.545 41.411 42.059 -0.171 0.000 0.901 18 L HN 0.051 nan 8.230 nan 0.000 0.433 19 V N -0.069 119.788 119.914 -0.094 0.000 2.332 19 V HA -0.315 3.806 4.120 0.001 0.000 0.248 19 V C 2.607 178.712 176.094 0.018 0.000 1.055 19 V CA 1.888 64.136 62.300 -0.087 0.000 1.038 19 V CB -0.563 31.117 31.823 -0.237 0.000 0.651 19 V HN 0.405 nan 8.190 nan 0.000 0.450 20 R N -0.408 120.027 120.500 -0.108 0.000 2.093 20 R HA 0.072 4.412 4.340 0.001 0.000 0.224 20 R C 2.434 178.727 176.300 -0.012 0.000 1.101 20 R CA 1.185 57.229 56.100 -0.094 0.000 0.979 20 R CB -0.574 29.587 30.300 -0.232 0.000 0.877 20 R HN 0.509 nan 8.270 nan 0.000 0.441 21 A N 0.735 123.553 122.820 -0.004 0.000 1.883 21 A HA -0.214 4.106 4.320 0.001 0.000 0.217 21 A C 2.220 179.831 177.584 0.046 0.000 1.186 21 A CA 2.268 54.318 52.037 0.022 0.000 0.624 21 A CB -1.116 17.896 19.000 0.020 0.000 0.822 21 A HN 0.506 nan 8.150 nan 0.000 0.444 22 T N -2.330 112.269 114.554 0.075 0.000 2.904 22 T HA 0.166 4.516 4.350 0.001 0.000 0.267 22 T C 1.932 176.654 174.700 0.037 0.000 1.059 22 T CA 1.448 63.600 62.100 0.088 0.000 1.137 22 T CB -0.541 68.417 68.868 0.151 0.000 0.879 22 T HN 0.588 nan 8.240 nan 0.000 0.467 23 A N 1.733 124.588 122.820 0.059 0.000 1.908 23 A HA 0.062 4.382 4.320 0.001 0.000 0.218 23 A C 2.367 179.956 177.584 0.008 0.000 1.181 23 A CA 1.485 53.509 52.037 -0.021 0.000 0.627 23 A CB -0.862 18.174 19.000 0.059 0.000 0.818 23 A HN 0.605 nan 8.150 nan 0.000 0.445 24 I N -0.624 119.968 120.570 0.036 0.000 2.252 24 I HA -0.184 3.986 4.170 0.001 0.000 0.245 24 I C 2.317 178.486 176.117 0.085 0.000 1.102 24 I CA 0.980 62.312 61.300 0.053 0.000 1.385 24 I CB -0.327 37.702 38.000 0.049 0.000 1.064 24 I HN 0.145 nan 8.210 nan 0.000 0.414 25 V N 1.170 121.138 119.914 0.089 0.000 2.332 25 V HA -0.271 3.849 4.120 0.001 0.000 0.248 25 V C 2.338 178.530 176.094 0.164 0.000 1.055 25 V CA 1.737 64.124 62.300 0.145 0.000 1.038 25 V CB -0.513 31.381 31.823 0.118 0.000 0.651 25 V HN 0.379 nan 8.190 nan 0.000 0.450 26 L N -0.608 120.661 121.223 0.077 0.000 2.217 26 L HA -0.101 4.239 4.340 0.001 0.000 0.211 26 L C 2.560 179.491 176.870 0.101 0.000 1.107 26 L CA 1.420 56.301 54.840 0.069 0.000 0.783 26 L CB -0.838 41.199 42.059 -0.037 0.000 0.919 26 L HN 0.336 nan 8.230 nan 0.000 0.442 27 T N 0.352 114.954 114.554 0.080 0.000 2.708 27 T HA -0.139 4.211 4.350 0.001 0.000 0.266 27 T C 1.973 176.745 174.700 0.120 0.000 1.037 27 T CA 1.195 63.344 62.100 0.082 0.000 1.146 27 T CB -0.240 68.668 68.868 0.066 0.000 0.865 27 T HN 0.184 nan 8.240 nan 0.000 0.435 28 L N -0.278 121.050 121.223 0.175 0.000 2.079 28 L HA -0.128 4.213 4.340 0.001 0.000 0.210 28 L C 2.414 179.410 176.870 0.210 0.000 1.081 28 L CA 1.576 56.571 54.840 0.258 0.000 0.752 28 L CB -0.598 41.690 42.059 0.381 0.000 0.896 28 L HN 0.280 nan 8.230 nan 0.000 0.433 29 Y N 0.442 120.685 120.300 -0.096 0.000 2.293 29 Y HA -0.179 4.372 4.550 0.001 0.000 0.291 29 Y C 2.305 178.123 175.900 -0.135 0.000 1.137 29 Y CA 1.262 59.048 58.100 -0.524 0.000 1.202 29 Y CB -0.073 38.051 38.460 -0.560 0.000 0.990 29 Y HN 0.020 nan 8.280 nan 0.000 0.537 30 I N -0.591 119.970 120.570 -0.015 0.000 2.439 30 I HA -0.266 3.904 4.170 0.001 0.000 0.251 30 I C 2.138 178.248 176.117 -0.011 0.000 1.139 30 I CA 1.018 62.300 61.300 -0.028 0.000 1.438 30 I CB -0.198 37.830 38.000 0.046 0.000 1.085 30 I HN 0.202 nan 8.210 nan 0.000 0.427 31 I N -0.433 120.164 120.570 0.045 0.000 2.252 31 I HA -0.329 3.841 4.170 0.001 0.000 0.245 31 I C 2.541 178.716 176.117 0.097 0.000 1.102 31 I CA 1.411 62.758 61.300 0.077 0.000 1.385 31 I CB -0.387 37.679 38.000 0.111 0.000 1.064 31 I HN 0.212 nan 8.210 nan 0.000 0.414 32 Y N 1.265 121.548 120.300 -0.030 0.000 2.097 32 Y HA -0.319 4.232 4.550 0.001 0.000 0.282 32 Y C 2.601 178.476 175.900 -0.041 0.000 1.152 32 Y CA 1.818 59.915 58.100 -0.006 0.000 1.136 32 Y CB -0.123 38.325 38.460 -0.019 0.000 0.975 32 Y HN 0.004 nan 8.280 nan 0.000 0.498 33 M N -0.988 118.509 119.600 -0.171 0.000 2.086 33 M HA -0.184 4.297 4.480 0.001 0.000 0.261 33 M C 2.243 178.614 176.300 0.118 0.000 1.067 33 M CA 1.276 56.501 55.300 -0.126 0.000 1.116 33 M CB -1.388 31.128 32.600 -0.140 0.000 1.348 33 M HN 0.244 nan 8.290 nan 0.000 0.407 34 V N 0.513 120.490 119.914 0.105 0.000 2.343 34 V HA -0.202 3.919 4.120 0.001 0.000 0.247 34 V C 2.646 178.779 176.094 0.065 0.000 1.051 34 V CA 2.071 64.450 62.300 0.132 0.000 1.036 34 V CB -1.584 30.271 31.823 0.053 0.000 0.654 34 V HN 0.585 nan 8.190 nan 0.000 0.451 35 G N -0.457 108.344 108.800 0.001 0.000 2.553 35 G HA2 -0.379 3.581 3.960 0.001 0.000 0.218 35 G HA3 -0.379 3.581 3.960 0.001 0.000 0.218 35 G C 1.511 176.347 174.900 -0.106 0.000 1.195 35 G CA 1.359 46.434 45.100 -0.042 0.000 0.779 35 G HN 0.496 nan 8.290 nan 0.000 0.577 36 F N 1.014 120.737 119.950 -0.379 0.000 2.025 36 F HA -0.078 4.449 4.527 0.001 0.000 0.297 36 F C 2.434 177.988 175.800 -0.409 0.000 1.132 36 F CA 1.765 59.411 58.000 -0.590 0.000 1.191 36 F CB -0.696 37.569 39.000 -1.224 0.000 0.963 36 F HN 0.109 nan 8.300 nan 0.000 0.481 37 F N 0.883 120.564 119.950 -0.448 0.000 2.087 37 F HA -0.214 4.314 4.527 0.001 0.000 0.299 37 F C 2.439 178.015 175.800 -0.373 0.000 1.100 37 F CA 1.704 59.443 58.000 -0.435 0.000 1.226 37 F CB -1.332 37.595 39.000 -0.121 0.000 0.983 37 F HN 0.111 nan 8.300 nan 0.000 0.479 38 A N -0.789 121.994 122.820 -0.060 0.000 2.359 38 A HA 0.268 4.588 4.320 0.001 0.000 0.240 38 A C 0.730 178.234 177.584 -0.133 0.000 1.306 38 A CA 0.931 52.922 52.037 -0.077 0.000 0.898 38 A CB -1.189 17.789 19.000 -0.037 0.000 0.956 38 A HN 0.321 nan 8.150 nan 0.000 0.497 39 T N -4.049 110.365 114.554 -0.234 0.000 4.314 39 T HA 0.292 4.642 4.350 0.001 0.000 0.234 39 T C 0.096 174.623 174.700 -0.289 0.000 0.954 39 T CA 0.421 62.397 62.100 -0.207 0.000 1.329 39 T CB -0.763 68.012 68.868 -0.154 0.000 0.883 39 T HN 0.639 nan 8.240 nan 0.000 0.577 40 S N -0.893 114.606 115.700 -0.336 0.000 2.993 40 S HA 0.611 5.081 4.470 0.001 0.000 0.257 40 S C 1.445 175.918 174.600 -0.212 0.000 0.997 40 S CA 0.162 58.144 58.200 -0.363 0.000 1.191 40 S CB -0.069 62.668 63.200 -0.772 0.000 1.143 40 S HN 1.598 nan 8.310 nan 0.000 0.655 41 G N 2.501 111.210 108.800 -0.152 0.000 2.546 41 G HA2 -0.264 3.697 3.960 0.001 0.000 0.346 41 G HA3 -0.264 3.697 3.960 0.001 0.000 0.346 41 G C -0.353 174.501 174.900 -0.077 0.000 1.334 41 G CA 0.096 45.141 45.100 -0.092 0.000 0.925 41 G HN 0.559 nan 8.290 nan 0.000 0.537 42 E N -0.622 119.552 120.200 -0.043 0.000 3.056 42 E HA -0.071 4.279 4.350 0.001 0.000 0.264 42 E C 0.415 177.006 176.600 -0.014 0.000 0.899 42 E CA 0.576 56.963 56.400 -0.022 0.000 0.966 42 E CB 0.182 29.878 29.700 -0.005 0.000 0.913 42 E HN 0.372 nan 8.360 nan 0.000 0.522 43 L N 3.908 125.130 121.223 -0.002 0.000 2.389 43 L HA 0.038 4.378 4.340 0.001 0.000 0.265 43 L C 0.996 177.911 176.870 0.076 0.000 1.167 43 L CA 0.211 55.075 54.840 0.040 0.000 1.045 43 L CB 0.418 42.491 42.059 0.023 0.000 1.351 43 L HN 0.368 nan 8.230 nan 0.000 0.419 44 T N -0.223 114.393 114.554 0.103 0.000 2.900 44 T HA -0.065 4.286 4.350 0.001 0.000 0.307 44 T C 1.260 176.092 174.700 0.219 0.000 1.065 44 T CA 0.122 62.304 62.100 0.136 0.000 1.105 44 T CB 0.488 69.424 68.868 0.114 0.000 0.979 44 T HN 0.471 nan 8.240 nan 0.000 0.544 45 Y N 2.474 122.848 120.300 0.123 0.000 2.193 45 Y HA -0.139 4.411 4.550 0.001 0.000 0.285 45 Y C 2.363 178.407 175.900 0.240 0.000 1.166 45 Y CA 2.602 60.812 58.100 0.183 0.000 1.181 45 Y CB -0.291 38.243 38.460 0.123 0.000 0.976 45 Y HN 0.947 nan 8.280 nan 0.000 0.520 46 E N -0.210 120.049 120.200 0.098 0.000 2.031 46 E HA -0.209 4.141 4.350 0.001 0.000 0.193 46 E C 2.196 178.804 176.600 0.014 0.000 0.994 46 E CA 2.432 58.837 56.400 0.008 0.000 0.800 46 E CB -0.324 29.430 29.700 0.090 0.000 0.752 46 E HN 0.437 nan 8.360 nan 0.000 0.447 47 V N -0.980 118.998 119.914 0.106 0.000 2.548 47 V HA -0.146 3.974 4.120 0.001 0.000 0.249 47 V C 2.216 178.450 176.094 0.234 0.000 1.055 47 V CA 1.570 63.959 62.300 0.148 0.000 1.065 47 V CB -1.277 30.640 31.823 0.157 0.000 0.681 47 V HN 0.508 nan 8.190 nan 0.000 0.462 48 W N 0.669 122.015 121.300 0.076 0.000 2.333 48 W HA -0.196 4.464 4.660 0.000 0.000 0.316 48 W C 2.357 178.944 176.519 0.113 0.000 1.215 48 W CA 2.210 59.640 57.345 0.142 0.000 1.278 48 W CB -0.090 29.450 29.460 0.132 0.000 1.154 48 W HN 0.319 nan 8.180 nan 0.000 0.486 49 I N 1.027 121.562 120.570 -0.058 0.000 2.546 49 I HA -0.138 4.032 4.170 0.001 0.000 0.255 49 I C 2.517 178.562 176.117 -0.119 0.000 1.163 49 I CA 1.585 62.771 61.300 -0.189 0.000 1.457 49 I CB -0.797 36.959 38.000 -0.407 0.000 1.092 49 I HN -0.002 nan 8.210 nan 0.000 0.434 50 G N 0.276 109.031 108.800 -0.074 0.000 2.422 50 G HA2 -0.318 3.643 3.960 0.001 0.000 0.218 50 G HA3 -0.318 3.643 3.960 0.001 0.000 0.218 50 G C 1.485 176.335 174.900 -0.084 0.000 1.140 50 G CA 0.442 45.513 45.100 -0.049 0.000 0.775 50 G HN 0.393 nan 8.290 nan 0.000 0.545 51 F N 0.965 120.711 119.950 -0.340 0.000 2.084 51 F HA 0.127 4.655 4.527 0.001 0.000 0.296 51 F C 2.066 177.482 175.800 -0.640 0.000 1.111 51 F CA 0.819 58.444 58.000 -0.625 0.000 1.224 51 F CB -0.328 37.949 39.000 -1.205 0.000 0.991 51 F HN 0.104 nan 8.300 nan 0.000 0.471 52 F N 0.215 119.829 119.950 -0.560 0.000 2.604 52 F HA 0.082 4.609 4.527 0.001 0.000 0.298 52 F C 2.309 177.905 175.800 -0.341 0.000 1.131 52 F CA 0.760 58.441 58.000 -0.532 0.000 1.457 52 F CB -0.989 37.707 39.000 -0.507 0.000 1.095 52 F HN 0.085 nan 8.300 nan 0.000 0.574 53 A N -1.001 121.738 122.820 -0.134 0.000 2.123 53 A HA 0.015 4.335 4.320 0.001 0.000 0.214 53 A C 1.488 179.006 177.584 -0.109 0.000 1.152 53 A CA 0.452 52.434 52.037 -0.091 0.000 0.728 53 A CB -0.571 18.390 19.000 -0.065 0.000 0.814 53 A HN 0.187 nan 8.150 nan 0.000 0.464 54 S N -0.220 115.376 115.700 -0.173 0.000 2.549 54 S HA 0.374 4.845 4.470 0.001 0.000 0.283 54 S C 1.362 175.906 174.600 -0.094 0.000 1.320 54 S CA 0.121 58.245 58.200 -0.127 0.000 1.058 54 S CB 1.083 64.186 63.200 -0.161 0.000 0.882 54 S HN 0.836 nan 8.310 nan 0.000 0.498 55 A N 4.941 127.738 122.820 -0.039 0.000 1.908 55 A HA -0.025 4.295 4.320 0.001 0.000 0.218 55 A C 1.830 179.385 177.584 -0.047 0.000 1.181 55 A CA 1.674 53.687 52.037 -0.040 0.000 0.627 55 A CB -1.129 17.860 19.000 -0.019 0.000 0.818 55 A HN 1.004 nan 8.150 nan 0.000 0.445 56 F N 1.133 121.004 119.950 -0.131 0.000 2.095 56 F HA -0.189 4.338 4.527 0.001 0.000 0.298 56 F C 2.587 178.293 175.800 -0.157 0.000 1.104 56 F CA 2.351 60.264 58.000 -0.145 0.000 1.232 56 F CB -0.370 38.564 39.000 -0.111 0.000 0.987 56 F HN 0.220 nan 8.300 nan 0.000 0.475 57 T N 0.108 114.652 114.554 -0.017 0.000 2.777 57 T HA -0.157 4.193 4.350 0.001 0.000 0.266 57 T C 1.932 176.555 174.700 -0.127 0.000 1.040 57 T CA 1.387 63.381 62.100 -0.176 0.000 1.141 57 T CB -0.187 68.217 68.868 -0.774 0.000 0.868 57 T HN 0.194 nan 8.240 nan 0.000 0.444 58 K N 0.555 120.873 120.400 -0.137 0.000 2.009 58 K HA -0.077 4.243 4.320 0.001 0.000 0.210 58 K C 2.341 178.861 176.600 -0.134 0.000 1.049 58 K CA 1.187 57.409 56.287 -0.109 0.000 0.929 58 K CB -0.539 31.895 32.500 -0.109 0.000 0.714 58 K HN 0.124 nan 8.250 nan 0.000 0.440 59 V N 1.073 120.884 119.914 -0.172 0.000 2.295 59 V HA -0.255 3.865 4.120 0.001 0.000 0.246 59 V C 1.979 177.980 176.094 -0.155 0.000 1.049 59 V CA 1.751 63.931 62.300 -0.200 0.000 1.024 59 V CB -0.497 31.160 31.823 -0.277 0.000 0.648 59 V HN 0.300 nan 8.190 nan 0.000 0.447 60 F N 0.605 120.328 119.950 -0.377 0.000 2.134 60 F HA -0.234 4.294 4.527 0.001 0.000 0.299 60 F C 2.560 178.213 175.800 -0.245 0.000 1.097 60 F CA 1.606 59.414 58.000 -0.320 0.000 1.264 60 F CB 0.035 38.803 39.000 -0.386 0.000 1.001 60 F HN 0.168 nan 8.300 nan 0.000 0.479 61 T N 1.144 115.718 114.554 0.033 0.000 2.777 61 T HA -0.165 4.185 4.350 0.001 0.000 0.266 61 T C 1.912 176.473 174.700 -0.231 0.000 1.040 61 T CA 1.225 63.227 62.100 -0.163 0.000 1.141 61 T CB -0.387 68.527 68.868 0.076 0.000 0.868 61 T HN 0.199 nan 8.240 nan 0.000 0.444 62 L N 0.408 121.522 121.223 -0.181 0.000 2.093 62 L HA -0.016 4.324 4.340 0.001 0.000 0.208 62 L C 2.376 179.248 176.870 0.003 0.000 1.085 62 L CA 0.631 55.348 54.840 -0.204 0.000 0.755 62 L CB -0.469 41.378 42.059 -0.354 0.000 0.904 62 L HN 0.219 nan 8.230 nan 0.000 0.435 63 L N 0.122 121.360 121.223 0.025 0.000 2.056 63 L HA -0.111 4.229 4.340 0.001 0.000 0.207 63 L C 2.615 179.517 176.870 0.053 0.000 1.078 63 L CA 1.933 56.834 54.840 0.101 0.000 0.749 63 L CB -0.710 41.375 42.059 0.044 0.000 0.901 63 L HN 0.131 nan 8.230 nan 0.000 0.433 64 A N -0.374 122.357 122.820 -0.148 0.000 1.908 64 A HA -0.190 4.130 4.320 0.001 0.000 0.218 64 A C 2.288 179.775 177.584 -0.161 0.000 1.181 64 A CA 2.102 53.951 52.037 -0.314 0.000 0.627 64 A CB -0.933 17.444 19.000 -1.038 0.000 0.818 64 A HN 0.514 nan 8.150 nan 0.000 0.445 65 L N -2.271 118.858 121.223 -0.157 0.000 2.046 65 L HA -0.160 4.180 4.340 0.001 0.000 0.208 65 L C 2.487 179.327 176.870 -0.051 0.000 1.077 65 L CA 1.263 56.037 54.840 -0.109 0.000 0.747 65 L CB -0.504 41.451 42.059 -0.173 0.000 0.896 65 L HN 0.379 nan 8.230 nan 0.000 0.432 66 F N -0.077 119.877 119.950 0.007 0.000 2.134 66 F HA -0.203 4.324 4.527 0.001 0.000 0.299 66 F C 2.764 178.593 175.800 0.049 0.000 1.097 66 F CA 1.481 59.507 58.000 0.043 0.000 1.264 66 F CB -0.553 38.467 39.000 0.034 0.000 1.001 66 F HN -0.033 nan 8.300 nan 0.000 0.479 67 S N 0.326 116.156 115.700 0.217 0.000 2.368 67 S HA -0.178 4.292 4.470 0.001 0.000 0.225 67 S C 2.167 176.859 174.600 0.154 0.000 1.030 67 S CA 1.294 59.583 58.200 0.148 0.000 0.999 67 S CB -0.508 62.740 63.200 0.079 0.000 0.844 67 S HN 0.284 nan 8.310 nan 0.000 0.459 68 I N 1.082 121.724 120.570 0.118 0.000 2.252 68 I HA -0.174 3.996 4.170 0.001 0.000 0.245 68 I C 2.312 178.556 176.117 0.213 0.000 1.102 68 I CA 0.720 62.112 61.300 0.154 0.000 1.385 68 I CB -0.336 37.738 38.000 0.122 0.000 1.064 68 I HN 0.250 nan 8.210 nan 0.000 0.414 69 L N 1.136 122.467 121.223 0.180 0.000 2.013 69 L HA -0.229 4.111 4.340 0.001 0.000 0.212 69 L C 2.279 179.290 176.870 0.234 0.000 1.073 69 L CA 2.037 56.981 54.840 0.174 0.000 0.753 69 L CB -0.511 41.618 42.059 0.118 0.000 0.890 69 L HN 0.136 nan 8.230 nan 0.000 0.432 70 I N -1.265 119.445 120.570 0.232 0.000 2.233 70 I HA -0.279 3.891 4.170 0.001 0.000 0.243 70 I C 2.557 178.808 176.117 0.223 0.000 1.093 70 I CA 1.559 62.995 61.300 0.225 0.000 1.380 70 I CB -0.490 37.610 38.000 0.167 0.000 1.067 70 I HN 0.453 nan 8.210 nan 0.000 0.413 71 H N 1.041 120.180 119.070 0.115 0.000 2.326 71 H HA -0.090 4.466 4.556 0.001 0.000 0.301 71 H C 2.187 177.573 175.328 0.097 0.000 1.081 71 H CA 1.872 57.966 56.048 0.077 0.000 1.334 71 H CB 0.073 29.874 29.762 0.065 0.000 1.385 71 H HN 0.275 nan 8.280 nan 0.000 0.504 72 A N 0.952 123.952 122.820 0.299 0.000 2.066 72 A HA -0.133 4.187 4.320 0.001 0.000 0.218 72 A C 2.355 180.080 177.584 0.235 0.000 1.157 72 A CA 0.951 53.135 52.037 0.245 0.000 0.670 72 A CB -1.279 17.889 19.000 0.280 0.000 0.804 72 A HN 0.848 nan 8.150 nan 0.000 0.453 73 W N 0.581 121.924 121.300 0.072 0.000 2.379 73 W HA -0.170 4.490 4.660 0.001 0.000 0.307 73 W C 1.556 178.121 176.519 0.078 0.000 1.200 73 W CA 1.491 58.874 57.345 0.062 0.000 1.297 73 W CB -0.185 29.295 29.460 0.033 0.000 1.140 73 W HN 0.301 nan 8.180 nan 0.000 0.507 74 I N 1.460 121.860 120.570 -0.285 0.000 2.226 74 I HA -0.232 3.938 4.170 0.001 0.000 0.245 74 I C 2.800 178.778 176.117 -0.231 0.000 1.100 74 I CA 1.768 62.826 61.300 -0.403 0.000 1.374 74 I CB -1.269 36.581 38.000 -0.249 0.000 1.057 74 I HN 0.072 nan 8.210 nan 0.000 0.413 75 G N 0.715 109.409 108.800 -0.177 0.000 2.418 75 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 75 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 75 G C 1.636 176.494 174.900 -0.069 0.000 1.158 75 G CA 0.499 45.528 45.100 -0.119 0.000 0.771 75 G HN 0.117 nan 8.290 nan 0.000 0.545 76 M N -0.897 118.681 119.600 -0.037 0.000 2.254 76 M HA 0.077 4.557 4.480 0.001 0.000 0.265 76 M C 2.116 178.358 176.300 -0.097 0.000 1.066 76 M CA 0.234 55.536 55.300 0.003 0.000 1.123 76 M CB -1.063 31.620 32.600 0.138 0.000 1.388 76 M HN 0.565 nan 8.290 nan 0.000 0.425 77 W N 1.956 122.937 121.300 -0.532 0.000 2.358 77 W HA -0.199 4.461 4.660 0.001 0.000 0.303 77 W C 2.262 178.577 176.519 -0.340 0.000 1.208 77 W CA 1.609 58.592 57.345 -0.604 0.000 1.274 77 W CB -0.279 28.552 29.460 -1.049 0.000 1.138 77 W HN 0.305 nan 8.180 nan 0.000 0.515 78 Q N -0.328 119.380 119.800 -0.155 0.000 2.061 78 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 78 Q C 2.110 177.883 176.000 -0.379 0.000 0.984 78 Q CA 2.377 58.009 55.803 -0.285 0.000 0.846 78 Q CB -0.693 27.994 28.738 -0.085 0.000 0.902 78 Q HN 0.232 nan 8.270 nan 0.000 0.421 79 V N 1.086 120.852 119.914 -0.248 0.000 2.295 79 V HA -0.256 3.864 4.120 0.001 0.000 0.246 79 V C 2.198 178.116 176.094 -0.293 0.000 1.049 79 V CA 1.545 63.712 62.300 -0.222 0.000 1.024 79 V CB -0.540 31.275 31.823 -0.013 0.000 0.648 79 V HN 0.352 nan 8.190 nan 0.000 0.447 80 L N 0.689 121.764 121.223 -0.247 0.000 2.093 80 L HA -0.142 4.199 4.340 0.001 0.000 0.208 80 L C 2.648 179.318 176.870 -0.332 0.000 1.085 80 L CA 2.006 56.724 54.840 -0.204 0.000 0.755 80 L CB -1.021 40.955 42.059 -0.137 0.000 0.904 80 L HN 0.581 nan 8.230 nan 0.000 0.435 81 T N -5.172 109.038 114.554 -0.574 0.000 3.118 81 T HA -0.065 4.286 4.350 0.001 0.000 0.260 81 T C 1.233 175.652 174.700 -0.468 0.000 1.139 81 T CA 0.621 62.363 62.100 -0.597 0.000 1.085 81 T CB -0.080 68.184 68.868 -1.006 0.000 0.934 81 T HN 0.163 nan 8.240 nan 0.000 0.518 82 D N 0.489 120.564 120.400 -0.542 0.000 2.269 82 D HA 0.106 4.747 4.640 0.001 0.000 0.220 82 D C 1.014 177.037 176.300 -0.461 0.000 0.962 82 D CA 0.894 54.526 54.000 -0.612 0.000 0.884 82 D CB -0.034 40.151 40.800 -1.026 0.000 1.023 82 D HN 0.507 nan 8.370 nan 0.000 0.484 83 Y N -0.336 119.900 120.300 -0.106 0.000 2.442 83 Y HA 0.286 4.836 4.550 0.000 0.000 0.250 83 Y C 0.458 176.321 175.900 -0.060 0.000 1.113 83 Y CA -0.257 57.801 58.100 -0.070 0.000 1.273 83 Y CB 0.627 39.054 38.460 -0.054 0.000 1.138 83 Y HN -0.295 nan 8.280 nan 0.000 0.522 84 V N 1.974 121.905 119.914 0.028 0.000 2.284 84 V HA 0.253 4.373 4.120 0.001 0.000 0.274 84 V C 0.558 176.638 176.094 -0.023 0.000 1.023 84 V CA -0.872 61.436 62.300 0.013 0.000 0.808 84 V CB 1.241 33.070 31.823 0.011 0.000 1.035 84 V HN 0.044 nan 8.190 nan 0.000 0.445 85 K N 3.295 123.689 120.400 -0.010 0.000 2.044 85 K HA 0.123 4.444 4.320 0.001 0.000 0.204 85 K C -1.270 175.325 176.600 -0.008 0.000 1.049 85 K CA 0.494 56.769 56.287 -0.019 0.000 0.945 85 K CB -1.127 31.367 32.500 -0.011 0.000 0.724 85 K HN 0.479 nan 8.250 nan 0.000 0.440 86 P HA -0.034 nan 4.420 nan 0.000 0.260 86 P C 0.823 178.130 177.300 0.012 0.000 1.207 86 P CA 0.034 63.138 63.100 0.008 0.000 0.780 86 P CB 0.300 32.006 31.700 0.011 0.000 0.789 87 L N 5.040 126.271 121.223 0.015 0.000 1.997 87 L HA -0.293 4.047 4.340 0.001 0.000 0.216 87 L C 2.204 179.093 176.870 0.032 0.000 1.074 87 L CA 2.675 57.530 54.840 0.024 0.000 0.763 87 L CB -1.298 40.777 42.059 0.027 0.000 0.890 87 L HN 0.430 nan 8.230 nan 0.000 0.434 88 A N -0.984 121.853 122.820 0.027 0.000 1.908 88 A HA -0.222 4.098 4.320 0.001 0.000 0.218 88 A C 2.245 179.848 177.584 0.031 0.000 1.181 88 A CA 1.968 54.023 52.037 0.029 0.000 0.627 88 A CB -1.083 17.930 19.000 0.022 0.000 0.818 88 A HN 0.515 nan 8.150 nan 0.000 0.445 89 L N -0.136 121.103 121.223 0.027 0.000 2.046 89 L HA -0.128 4.212 4.340 0.001 0.000 0.208 89 L C 2.408 179.301 176.870 0.038 0.000 1.077 89 L CA 2.503 57.361 54.840 0.029 0.000 0.747 89 L CB -0.658 41.415 42.059 0.023 0.000 0.896 89 L HN 0.481 nan 8.230 nan 0.000 0.432 90 R N -0.814 119.709 120.500 0.038 0.000 2.066 90 R HA -0.105 4.236 4.340 0.001 0.000 0.232 90 R C 2.307 178.658 176.300 0.085 0.000 1.131 90 R CA 1.690 57.819 56.100 0.049 0.000 0.955 90 R CB -0.334 29.981 30.300 0.024 0.000 0.851 90 R HN 0.451 nan 8.270 nan 0.000 0.432 91 L N 0.166 121.439 121.223 0.083 0.000 2.083 91 L HA -0.212 4.128 4.340 0.001 0.000 0.209 91 L C 2.540 179.459 176.870 0.081 0.000 1.083 91 L CA 0.928 55.828 54.840 0.100 0.000 0.752 91 L CB -0.382 41.724 42.059 0.079 0.000 0.899 91 L HN 0.284 nan 8.230 nan 0.000 0.433 92 M N -0.352 119.283 119.600 0.058 0.000 2.086 92 M HA -0.180 4.300 4.480 0.001 0.000 0.261 92 M C 2.365 178.697 176.300 0.052 0.000 1.067 92 M CA 1.789 57.115 55.300 0.044 0.000 1.116 92 M CB -1.081 31.538 32.600 0.032 0.000 1.348 92 M HN 0.211 nan 8.290 nan 0.000 0.407 93 L N -0.582 120.682 121.223 0.068 0.000 2.083 93 L HA -0.244 4.097 4.340 0.001 0.000 0.209 93 L C 2.545 179.491 176.870 0.126 0.000 1.083 93 L CA 1.153 56.042 54.840 0.082 0.000 0.752 93 L CB -0.623 41.483 42.059 0.080 0.000 0.899 93 L HN 0.403 nan 8.230 nan 0.000 0.433 94 Q N -0.505 119.401 119.800 0.176 0.000 2.084 94 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 94 Q C 2.230 178.280 176.000 0.083 0.000 0.978 94 Q CA 1.306 57.278 55.803 0.282 0.000 0.844 94 Q CB -0.233 28.761 28.738 0.426 0.000 0.898 94 Q HN 0.320 nan 8.270 nan 0.000 0.426 95 L N 0.283 121.527 121.223 0.036 0.000 1.989 95 L HA -0.177 4.164 4.340 0.001 0.000 0.211 95 L C 2.134 178.978 176.870 -0.044 0.000 1.071 95 L CA 1.612 56.432 54.840 -0.032 0.000 0.749 95 L CB -0.700 41.351 42.059 -0.013 0.000 0.890 95 L HN -0.000 nan 8.230 nan 0.000 0.431 96 V N -0.203 119.706 119.914 -0.007 0.000 2.332 96 V HA -0.319 3.802 4.120 0.001 0.000 0.248 96 V C 2.525 178.599 176.094 -0.033 0.000 1.055 96 V CA 2.214 64.503 62.300 -0.018 0.000 1.038 96 V CB -0.474 31.353 31.823 0.007 0.000 0.651 96 V HN 0.449 nan 8.190 nan 0.000 0.450 97 I N -0.771 119.806 120.570 0.013 0.000 2.233 97 I HA -0.170 4.000 4.170 0.001 0.000 0.243 97 I C 2.356 178.439 176.117 -0.058 0.000 1.093 97 I CA 1.057 62.377 61.300 0.033 0.000 1.380 97 I CB -0.326 37.791 38.000 0.195 0.000 1.067 97 I HN 0.127 nan 8.210 nan 0.000 0.413 98 V N 0.440 120.260 119.914 -0.157 0.000 2.295 98 V HA -0.253 3.868 4.120 0.001 0.000 0.246 98 V C 2.464 178.423 176.094 -0.225 0.000 1.049 98 V CA 1.603 63.716 62.300 -0.311 0.000 1.024 98 V CB -0.457 31.045 31.823 -0.536 0.000 0.648 98 V HN 0.225 nan 8.190 nan 0.000 0.447 99 V N 0.311 120.119 119.914 -0.178 0.000 2.282 99 V HA -0.322 3.799 4.120 0.001 0.000 0.249 99 V C 2.731 178.712 176.094 -0.189 0.000 1.057 99 V CA 2.248 64.459 62.300 -0.149 0.000 1.032 99 V CB -1.215 30.545 31.823 -0.105 0.000 0.645 99 V HN 0.579 nan 8.190 nan 0.000 0.447 100 A N -0.325 122.357 122.820 -0.231 0.000 1.883 100 A HA -0.205 4.116 4.320 0.001 0.000 0.217 100 A C 2.215 179.363 177.584 -0.727 0.000 1.186 100 A CA 2.092 53.880 52.037 -0.414 0.000 0.624 100 A CB -0.619 18.154 19.000 -0.378 0.000 0.822 100 A HN 0.515 nan 8.150 nan 0.000 0.444 101 L N -0.551 120.358 121.223 -0.522 0.000 2.046 101 L HA -0.171 4.170 4.340 0.001 0.000 0.208 101 L C 2.496 179.253 176.870 -0.190 0.000 1.077 101 L CA 1.148 55.759 54.840 -0.382 0.000 0.747 101 L CB -0.567 41.425 42.059 -0.112 0.000 0.896 101 L HN 0.261 nan 8.230 nan 0.000 0.432 102 V N -0.979 118.836 119.914 -0.166 0.000 2.427 102 V HA -0.202 3.918 4.120 0.001 0.000 0.248 102 V C 2.383 178.447 176.094 -0.050 0.000 1.051 102 V CA 1.184 63.425 62.300 -0.098 0.000 1.048 102 V CB -0.066 31.697 31.823 -0.099 0.000 0.666 102 V HN 0.193 nan 8.190 nan 0.000 0.456 103 V N -0.936 118.935 119.914 -0.072 0.000 2.358 103 V HA -0.237 3.884 4.120 0.001 0.000 0.246 103 V C 2.329 178.536 176.094 0.189 0.000 1.047 103 V CA 1.784 64.098 62.300 0.024 0.000 1.035 103 V CB -0.771 31.041 31.823 -0.019 0.000 0.658 103 V HN 0.463 nan 8.190 nan 0.000 0.452 104 Y N 0.289 120.610 120.300 0.035 0.000 2.114 104 Y HA -0.228 4.323 4.550 0.001 0.000 0.282 104 Y C 2.563 178.490 175.900 0.044 0.000 1.165 104 Y CA 1.234 59.370 58.100 0.060 0.000 1.148 104 Y CB -1.423 37.055 38.460 0.030 0.000 0.972 104 Y HN 0.102 nan 8.280 nan 0.000 0.504 105 V N 0.154 120.152 119.914 0.140 0.000 2.270 105 V HA -0.287 3.833 4.120 0.001 0.000 0.245 105 V C 2.410 178.579 176.094 0.126 0.000 1.043 105 V CA 1.872 64.164 62.300 -0.014 0.000 1.014 105 V CB -0.797 30.885 31.823 -0.235 0.000 0.645 105 V HN 0.294 nan 8.190 nan 0.000 0.447 106 I N -1.119 119.532 120.570 0.136 0.000 2.226 106 I HA -0.270 3.901 4.170 0.001 0.000 0.245 106 I C 2.466 178.717 176.117 0.223 0.000 1.100 106 I CA 1.911 63.310 61.300 0.166 0.000 1.374 106 I CB -0.465 37.578 38.000 0.072 0.000 1.057 106 I HN 0.336 nan 8.210 nan 0.000 0.413 107 Y N 1.942 122.299 120.300 0.094 0.000 2.181 107 Y HA -0.175 4.375 4.550 0.001 0.000 0.288 107 Y C 2.414 178.352 175.900 0.064 0.000 1.146 107 Y CA 1.385 59.532 58.100 0.079 0.000 1.164 107 Y CB -0.877 37.631 38.460 0.081 0.000 0.982 107 Y HN 0.091 nan 8.280 nan 0.000 0.515 108 G N -0.725 108.098 108.800 0.039 0.000 2.440 108 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 108 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 108 G C 1.661 176.477 174.900 -0.139 0.000 1.154 108 G CA 0.998 46.034 45.100 -0.107 0.000 0.767 108 G HN 0.461 nan 8.290 nan 0.000 0.552 109 F N 0.198 120.086 119.950 -0.103 0.000 2.171 109 F HA -0.060 4.467 4.527 0.001 0.000 0.300 109 F C 2.792 178.533 175.800 -0.098 0.000 1.090 109 F CA 0.849 58.802 58.000 -0.078 0.000 1.293 109 F CB 0.048 39.021 39.000 -0.046 0.000 1.013 109 F HN 0.004 nan 8.300 nan 0.000 0.486 110 V N -1.488 118.458 119.914 0.053 0.000 2.488 110 V HA -0.180 3.940 4.120 0.001 0.000 0.246 110 V C 2.090 178.090 176.094 -0.155 0.000 1.046 110 V CA 1.051 63.329 62.300 -0.037 0.000 1.053 110 V CB -0.099 31.700 31.823 -0.040 0.000 0.679 110 V HN 0.102 nan 8.190 nan 0.000 0.458 111 V N 0.505 120.232 119.914 -0.311 0.000 2.379 111 V HA -0.159 3.962 4.120 0.001 0.000 0.245 111 V C 2.482 178.464 176.094 -0.187 0.000 1.044 111 V CA 2.170 64.278 62.300 -0.320 0.000 1.036 111 V CB 0.214 31.762 31.823 -0.458 0.000 0.664 111 V HN 0.552 nan 8.190 nan 0.000 0.453 112 V N -2.822 116.995 119.914 -0.162 0.000 2.446 112 V HA -0.076 4.044 4.120 0.001 0.000 0.244 112 V C 2.482 178.535 176.094 -0.068 0.000 1.039 112 V CA 1.891 64.123 62.300 -0.115 0.000 1.045 112 V CB -1.595 30.153 31.823 -0.125 0.000 0.681 112 V HN 0.587 nan 8.190 nan 0.000 0.459 113 W N 0.892 122.168 121.300 -0.040 0.000 2.632 113 W HA 0.397 5.057 4.660 0.001 0.000 0.248 113 W C 2.019 178.537 176.519 -0.002 0.000 1.259 113 W CA 0.359 57.707 57.345 0.005 0.000 1.288 113 W CB -1.010 28.492 29.460 0.070 0.000 1.136 113 W HN 0.596 nan 8.180 nan 0.000 0.640 114 G N -0.323 108.463 108.800 -0.024 0.000 3.434 114 G HA2 0.391 4.352 3.960 0.001 0.000 0.258 114 G HA3 0.391 4.352 3.960 0.001 0.000 0.258 114 G C -0.029 174.867 174.900 -0.007 0.000 1.128 114 G CA 0.709 45.801 45.100 -0.014 0.000 0.792 114 G HN 0.299 nan 8.290 nan 0.000 0.539 115 V N 0.000 119.905 119.914 -0.014 0.000 2.409 115 V HA 0.000 4.120 4.120 0.001 0.000 0.244 115 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 115 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556