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_H 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 0.050 0.000 1.280 11 N CA 0.000 53.065 53.050 0.024 0.000 0.885 11 N CB 0.000 38.497 38.487 0.017 0.000 1.341 12 G N -0.432 108.395 108.800 0.046 0.000 2.408 12 G HA2 -0.138 3.823 3.960 0.000 0.000 0.217 12 G HA3 -0.138 3.823 3.960 0.000 0.000 0.217 12 G C 0.986 175.941 174.900 0.093 0.000 1.150 12 G CA 1.303 46.440 45.100 0.062 0.000 0.776 12 G HN 0.365 nan 8.290 nan 0.000 0.542 13 V N 0.161 120.122 119.914 0.078 0.000 2.407 13 V HA -0.206 3.914 4.120 0.000 0.000 0.248 13 V C 2.365 178.577 176.094 0.197 0.000 1.055 13 V CA 1.994 64.354 62.300 0.100 0.000 1.049 13 V CB -0.702 31.154 31.823 0.055 0.000 0.662 13 V HN 0.572 nan 8.190 nan 0.000 0.455 14 H N -0.063 119.038 119.070 0.053 0.000 2.321 14 H HA -0.177 4.379 4.556 0.000 0.000 0.300 14 H C 2.173 177.530 175.328 0.049 0.000 1.087 14 H CA 1.791 57.864 56.048 0.042 0.000 1.319 14 H CB 0.221 29.987 29.762 0.006 0.000 1.379 14 H HN 0.386 nan 8.280 nan 0.000 0.501 15 D N 0.196 120.607 120.400 0.018 0.000 2.097 15 D HA -0.153 4.487 4.640 0.000 0.000 0.195 15 D C 2.017 178.324 176.300 0.011 0.000 0.989 15 D CA 0.728 54.690 54.000 -0.063 0.000 0.827 15 D CB -0.702 40.064 40.800 -0.056 0.000 0.966 15 D HN 0.313 nan 8.370 nan 0.000 0.456 16 F N 1.241 121.165 119.950 -0.043 0.000 2.095 16 F HA -0.179 4.349 4.527 0.000 0.000 0.298 16 F C 2.163 177.954 175.800 -0.016 0.000 1.104 16 F CA 1.334 59.322 58.000 -0.020 0.000 1.232 16 F CB -0.172 38.830 39.000 0.003 0.000 0.987 16 F HN -0.095 nan 8.300 nan 0.000 0.475 17 I N -0.302 120.358 120.570 0.150 0.000 2.202 17 I HA -0.299 3.871 4.170 0.000 0.000 0.242 17 I C 2.347 178.432 176.117 -0.053 0.000 1.091 17 I CA 1.110 62.437 61.300 0.046 0.000 1.368 17 I CB -0.550 37.523 38.000 0.122 0.000 1.058 17 I HN 0.175 nan 8.210 nan 0.000 0.410 18 L N -0.003 121.166 121.223 -0.091 0.000 2.046 18 L HA -0.210 4.130 4.340 0.000 0.000 0.208 18 L C 2.612 179.455 176.870 -0.046 0.000 1.077 18 L CA 1.057 55.839 54.840 -0.096 0.000 0.747 18 L CB -0.585 41.366 42.059 -0.180 0.000 0.896 18 L HN 0.074 nan 8.230 nan 0.000 0.432 19 V N -0.145 119.713 119.914 -0.094 0.000 2.332 19 V HA -0.320 3.800 4.120 0.000 0.000 0.248 19 V C 2.600 178.706 176.094 0.020 0.000 1.055 19 V CA 1.925 64.178 62.300 -0.079 0.000 1.038 19 V CB -0.543 31.144 31.823 -0.226 0.000 0.651 19 V HN 0.408 nan 8.190 nan 0.000 0.450 20 R N -0.424 120.007 120.500 -0.114 0.000 2.119 20 R HA 0.056 4.396 4.340 0.000 0.000 0.222 20 R C 2.383 178.673 176.300 -0.017 0.000 1.088 20 R CA 1.178 57.220 56.100 -0.096 0.000 0.984 20 R CB -0.511 29.649 30.300 -0.234 0.000 0.884 20 R HN 0.528 nan 8.270 nan 0.000 0.447 21 A N 0.648 123.464 122.820 -0.008 0.000 1.877 21 A HA -0.180 4.140 4.320 0.000 0.000 0.216 21 A C 2.210 179.818 177.584 0.040 0.000 1.186 21 A CA 2.075 54.121 52.037 0.017 0.000 0.620 21 A CB -0.994 18.013 19.000 0.012 0.000 0.822 21 A HN 0.475 nan 8.150 nan 0.000 0.443 22 T N -2.094 112.501 114.554 0.068 0.000 2.904 22 T HA 0.119 4.469 4.350 0.000 0.000 0.267 22 T C 1.958 176.673 174.700 0.024 0.000 1.059 22 T CA 1.480 63.627 62.100 0.079 0.000 1.137 22 T CB -0.596 68.357 68.868 0.142 0.000 0.879 22 T HN 0.571 nan 8.240 nan 0.000 0.467 23 A N 1.799 124.646 122.820 0.045 0.000 1.917 23 A HA 0.024 4.344 4.320 0.000 0.000 0.219 23 A C 2.381 179.967 177.584 0.003 0.000 1.182 23 A CA 1.602 53.620 52.037 -0.032 0.000 0.633 23 A CB -0.917 18.115 19.000 0.053 0.000 0.819 23 A HN 0.607 nan 8.150 nan 0.000 0.448 24 I N -0.622 119.967 120.570 0.031 0.000 2.202 24 I HA -0.198 3.972 4.170 0.000 0.000 0.242 24 I C 2.346 178.512 176.117 0.082 0.000 1.091 24 I CA 1.077 62.407 61.300 0.050 0.000 1.368 24 I CB -0.352 37.675 38.000 0.045 0.000 1.058 24 I HN 0.158 nan 8.210 nan 0.000 0.410 25 V N 1.169 121.134 119.914 0.085 0.000 2.287 25 V HA -0.280 3.841 4.120 0.000 0.000 0.248 25 V C 2.379 178.576 176.094 0.171 0.000 1.053 25 V CA 1.770 64.156 62.300 0.143 0.000 1.027 25 V CB -0.554 31.337 31.823 0.113 0.000 0.646 25 V HN 0.373 nan 8.190 nan 0.000 0.447 26 L N -0.395 120.877 121.223 0.082 0.000 2.141 26 L HA -0.146 4.194 4.340 0.000 0.000 0.209 26 L C 2.588 179.522 176.870 0.106 0.000 1.094 26 L CA 1.685 56.570 54.840 0.074 0.000 0.763 26 L CB -0.945 41.093 42.059 -0.036 0.000 0.908 26 L HN 0.357 nan 8.230 nan 0.000 0.437 27 T N 0.255 114.859 114.554 0.082 0.000 2.746 27 T HA -0.133 4.217 4.350 0.000 0.000 0.267 27 T C 1.977 176.751 174.700 0.124 0.000 1.039 27 T CA 1.147 63.298 62.100 0.084 0.000 1.142 27 T CB -0.192 68.716 68.868 0.067 0.000 0.866 27 T HN 0.196 nan 8.240 nan 0.000 0.444 28 L N -0.391 120.941 121.223 0.182 0.000 2.046 28 L HA -0.088 4.252 4.340 0.000 0.000 0.208 28 L C 2.400 179.411 176.870 0.235 0.000 1.077 28 L CA 1.471 56.472 54.840 0.269 0.000 0.747 28 L CB -0.575 41.712 42.059 0.380 0.000 0.896 28 L HN 0.256 nan 8.230 nan 0.000 0.432 29 Y N 0.619 120.871 120.300 -0.080 0.000 2.224 29 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 29 Y C 2.334 178.153 175.900 -0.134 0.000 1.146 29 Y CA 1.366 59.153 58.100 -0.523 0.000 1.182 29 Y CB -0.133 38.003 38.460 -0.539 0.000 0.983 29 Y HN 0.019 nan 8.280 nan 0.000 0.524 30 I N -0.554 120.003 120.570 -0.021 0.000 2.315 30 I HA -0.293 3.877 4.170 0.000 0.000 0.248 30 I C 2.199 178.307 176.117 -0.015 0.000 1.117 30 I CA 1.146 62.421 61.300 -0.042 0.000 1.404 30 I CB -0.257 37.766 38.000 0.038 0.000 1.071 30 I HN 0.206 nan 8.210 nan 0.000 0.419 31 I N -0.417 120.180 120.570 0.046 0.000 2.226 31 I HA -0.344 3.826 4.170 0.000 0.000 0.245 31 I C 2.557 178.735 176.117 0.103 0.000 1.100 31 I CA 1.488 62.836 61.300 0.080 0.000 1.374 31 I CB -0.450 37.619 38.000 0.114 0.000 1.057 31 I HN 0.215 nan 8.210 nan 0.000 0.413 32 Y N 1.301 121.593 120.300 -0.015 0.000 2.097 32 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 32 Y C 2.604 178.488 175.900 -0.027 0.000 1.152 32 Y CA 1.830 59.936 58.100 0.011 0.000 1.136 32 Y CB -0.139 38.326 38.460 0.008 0.000 0.975 32 Y HN 0.011 nan 8.280 nan 0.000 0.498 33 M N -1.079 118.415 119.600 -0.178 0.000 2.099 33 M HA -0.176 4.304 4.480 0.000 0.000 0.262 33 M C 2.240 178.614 176.300 0.123 0.000 1.067 33 M CA 1.248 56.471 55.300 -0.129 0.000 1.124 33 M CB -1.370 31.148 32.600 -0.136 0.000 1.353 33 M HN 0.238 nan 8.290 nan 0.000 0.410 34 V N 0.516 120.490 119.914 0.100 0.000 2.343 34 V HA -0.193 3.927 4.120 0.000 0.000 0.247 34 V C 2.648 178.779 176.094 0.061 0.000 1.051 34 V CA 2.044 64.419 62.300 0.125 0.000 1.036 34 V CB -1.579 30.272 31.823 0.047 0.000 0.654 34 V HN 0.579 nan 8.190 nan 0.000 0.451 35 G N -0.408 108.393 108.800 0.003 0.000 2.553 35 G HA2 -0.380 3.580 3.960 0.000 0.000 0.218 35 G HA3 -0.380 3.580 3.960 0.000 0.000 0.218 35 G C 1.510 176.348 174.900 -0.103 0.000 1.195 35 G CA 1.370 46.447 45.100 -0.037 0.000 0.779 35 G HN 0.492 nan 8.290 nan 0.000 0.577 36 F N 1.028 120.754 119.950 -0.374 0.000 2.025 36 F HA -0.082 4.445 4.527 0.000 0.000 0.297 36 F C 2.448 177.998 175.800 -0.416 0.000 1.132 36 F CA 1.789 59.436 58.000 -0.588 0.000 1.191 36 F CB -0.705 37.558 39.000 -1.228 0.000 0.963 36 F HN 0.111 nan 8.300 nan 0.000 0.481 37 F N 0.888 120.563 119.950 -0.460 0.000 2.087 37 F HA -0.227 4.300 4.527 0.000 0.000 0.299 37 F C 2.441 178.016 175.800 -0.375 0.000 1.100 37 F CA 1.731 59.468 58.000 -0.438 0.000 1.226 37 F CB -1.366 37.559 39.000 -0.125 0.000 0.983 37 F HN 0.111 nan 8.300 nan 0.000 0.479 38 A N -0.785 121.997 122.820 -0.062 0.000 2.359 38 A HA 0.266 4.587 4.320 0.000 0.000 0.240 38 A C 0.759 178.262 177.584 -0.134 0.000 1.306 38 A CA 0.947 52.937 52.037 -0.078 0.000 0.898 38 A CB -1.201 17.776 19.000 -0.038 0.000 0.956 38 A HN 0.334 nan 8.150 nan 0.000 0.497 39 T N -4.106 110.306 114.554 -0.237 0.000 4.314 39 T HA 0.282 4.632 4.350 0.000 0.000 0.262 39 T C 0.113 174.639 174.700 -0.290 0.000 0.939 39 T CA 0.432 62.406 62.100 -0.210 0.000 1.179 39 T CB -0.793 67.983 68.868 -0.153 0.000 0.973 39 T HN 0.641 nan 8.240 nan 0.000 0.525 40 S N -0.894 114.601 115.700 -0.341 0.000 2.993 40 S HA 0.611 5.081 4.470 0.000 0.000 0.257 40 S C 1.450 175.924 174.600 -0.211 0.000 0.997 40 S CA 0.151 58.133 58.200 -0.363 0.000 1.191 40 S CB -0.070 62.666 63.200 -0.773 0.000 1.143 40 S HN 1.559 nan 8.310 nan 0.000 0.655 41 G N 2.516 111.225 108.800 -0.151 0.000 2.546 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.346 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.346 41 G C -0.338 174.516 174.900 -0.076 0.000 1.334 41 G CA 0.112 45.157 45.100 -0.091 0.000 0.925 41 G HN 0.561 nan 8.290 nan 0.000 0.537 42 E N -0.585 119.590 120.200 -0.042 0.000 3.056 42 E HA -0.065 4.285 4.350 0.000 0.000 0.264 42 E C 0.406 176.999 176.600 -0.011 0.000 0.899 42 E CA 0.547 56.935 56.400 -0.020 0.000 0.966 42 E CB 0.201 29.899 29.700 -0.004 0.000 0.913 42 E HN 0.363 nan 8.360 nan 0.000 0.522 43 L N 3.934 125.158 121.223 0.002 0.000 2.387 43 L HA 0.035 4.375 4.340 0.000 0.000 0.267 43 L C 1.007 177.926 176.870 0.082 0.000 1.197 43 L CA 0.231 55.099 54.840 0.047 0.000 1.070 43 L CB 0.367 42.445 42.059 0.032 0.000 1.349 43 L HN 0.368 nan 8.230 nan 0.000 0.422 44 T N -0.303 114.316 114.554 0.108 0.000 2.900 44 T HA -0.067 4.283 4.350 0.000 0.000 0.307 44 T C 1.261 176.094 174.700 0.222 0.000 1.065 44 T CA 0.120 62.303 62.100 0.138 0.000 1.105 44 T CB 0.491 69.428 68.868 0.115 0.000 0.979 44 T HN 0.470 nan 8.240 nan 0.000 0.544 45 Y N 2.345 122.719 120.300 0.124 0.000 2.193 45 Y HA -0.132 4.418 4.550 0.000 0.000 0.285 45 Y C 2.359 178.401 175.900 0.238 0.000 1.166 45 Y CA 2.589 60.798 58.100 0.181 0.000 1.181 45 Y CB -0.285 38.248 38.460 0.121 0.000 0.976 45 Y HN 0.942 nan 8.280 nan 0.000 0.520 46 E N -0.208 120.045 120.200 0.090 0.000 2.031 46 E HA -0.199 4.151 4.350 0.000 0.000 0.193 46 E C 2.196 178.803 176.600 0.012 0.000 0.994 46 E CA 2.356 58.754 56.400 -0.003 0.000 0.800 46 E CB -0.316 29.434 29.700 0.083 0.000 0.752 46 E HN 0.428 nan 8.360 nan 0.000 0.447 47 V N -0.931 119.047 119.914 0.106 0.000 2.548 47 V HA -0.145 3.975 4.120 0.000 0.000 0.249 47 V C 2.212 178.446 176.094 0.234 0.000 1.055 47 V CA 1.559 63.949 62.300 0.149 0.000 1.065 47 V CB -1.263 30.656 31.823 0.161 0.000 0.681 47 V HN 0.506 nan 8.190 nan 0.000 0.462 48 W N 0.656 122.005 121.300 0.081 0.000 2.333 48 W HA -0.182 4.478 4.660 0.000 0.000 0.316 48 W C 2.342 178.933 176.519 0.119 0.000 1.215 48 W CA 2.152 59.587 57.345 0.149 0.000 1.278 48 W CB -0.072 29.474 29.460 0.143 0.000 1.154 48 W HN 0.320 nan 8.180 nan 0.000 0.486 49 I N 1.030 121.575 120.570 -0.041 0.000 2.546 49 I HA -0.131 4.039 4.170 0.000 0.000 0.255 49 I C 2.533 178.579 176.117 -0.118 0.000 1.163 49 I CA 1.548 62.741 61.300 -0.179 0.000 1.457 49 I CB -0.799 36.962 38.000 -0.397 0.000 1.092 49 I HN -0.006 nan 8.210 nan 0.000 0.434 50 G N 0.341 109.096 108.800 -0.074 0.000 2.422 50 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 50 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 50 G C 1.498 176.345 174.900 -0.088 0.000 1.146 50 G CA 0.517 45.587 45.100 -0.051 0.000 0.769 50 G HN 0.401 nan 8.290 nan 0.000 0.547 51 F N 0.878 120.626 119.950 -0.337 0.000 2.084 51 F HA 0.140 4.667 4.527 0.000 0.000 0.296 51 F C 1.995 177.412 175.800 -0.638 0.000 1.111 51 F CA 0.794 58.420 58.000 -0.623 0.000 1.224 51 F CB -0.276 38.008 39.000 -1.194 0.000 0.991 51 F HN 0.101 nan 8.300 nan 0.000 0.471 52 F N 0.106 119.722 119.950 -0.557 0.000 2.748 52 F HA 0.140 4.667 4.527 0.000 0.000 0.299 52 F C 2.237 177.834 175.800 -0.338 0.000 1.154 52 F CA 0.671 58.354 58.000 -0.529 0.000 1.446 52 F CB -0.891 37.807 39.000 -0.504 0.000 1.112 52 F HN 0.084 nan 8.300 nan 0.000 0.584 53 A N -1.030 121.705 122.820 -0.141 0.000 2.081 53 A HA 0.015 4.335 4.320 0.000 0.000 0.214 53 A C 1.489 179.006 177.584 -0.112 0.000 1.158 53 A CA 0.395 52.375 52.037 -0.095 0.000 0.724 53 A CB -0.541 18.418 19.000 -0.069 0.000 0.826 53 A HN 0.174 nan 8.150 nan 0.000 0.463 54 S N -0.078 115.517 115.700 -0.176 0.000 2.549 54 S HA 0.348 4.818 4.470 0.000 0.000 0.286 54 S C 1.374 175.915 174.600 -0.097 0.000 1.314 54 S CA 0.150 58.272 58.200 -0.130 0.000 1.062 54 S CB 1.006 64.106 63.200 -0.167 0.000 0.865 54 S HN 0.840 nan 8.310 nan 0.000 0.498 55 A N 5.204 127.999 122.820 -0.042 0.000 1.908 55 A HA -0.033 4.287 4.320 0.000 0.000 0.218 55 A C 1.824 179.378 177.584 -0.050 0.000 1.181 55 A CA 1.701 53.713 52.037 -0.043 0.000 0.627 55 A CB -1.125 17.862 19.000 -0.021 0.000 0.818 55 A HN 1.006 nan 8.150 nan 0.000 0.445 56 F N 1.151 121.022 119.950 -0.131 0.000 2.095 56 F HA -0.200 4.327 4.527 0.000 0.000 0.298 56 F C 2.586 178.294 175.800 -0.154 0.000 1.104 56 F CA 2.369 60.283 58.000 -0.144 0.000 1.232 56 F CB -0.377 38.556 39.000 -0.112 0.000 0.987 56 F HN 0.223 nan 8.300 nan 0.000 0.475 57 T N 0.074 114.619 114.554 -0.015 0.000 2.777 57 T HA -0.159 4.191 4.350 0.000 0.000 0.266 57 T C 1.938 176.560 174.700 -0.131 0.000 1.040 57 T CA 1.400 63.397 62.100 -0.172 0.000 1.141 57 T CB -0.191 68.213 68.868 -0.773 0.000 0.868 57 T HN 0.198 nan 8.240 nan 0.000 0.444 58 K N 0.544 120.859 120.400 -0.142 0.000 2.032 58 K HA -0.070 4.250 4.320 0.000 0.000 0.209 58 K C 2.332 178.850 176.600 -0.136 0.000 1.048 58 K CA 1.126 57.346 56.287 -0.112 0.000 0.927 58 K CB -0.465 31.968 32.500 -0.111 0.000 0.712 58 K HN 0.140 nan 8.250 nan 0.000 0.441 59 V N 0.981 120.791 119.914 -0.173 0.000 2.295 59 V HA -0.239 3.881 4.120 0.000 0.000 0.246 59 V C 1.958 177.959 176.094 -0.155 0.000 1.049 59 V CA 1.678 63.858 62.300 -0.201 0.000 1.024 59 V CB -0.487 31.170 31.823 -0.277 0.000 0.648 59 V HN 0.296 nan 8.190 nan 0.000 0.447 60 F N 0.654 120.375 119.950 -0.383 0.000 2.171 60 F HA -0.222 4.305 4.527 0.000 0.000 0.300 60 F C 2.519 178.162 175.800 -0.261 0.000 1.090 60 F CA 1.500 59.302 58.000 -0.330 0.000 1.293 60 F CB 0.082 38.841 39.000 -0.402 0.000 1.013 60 F HN 0.177 nan 8.300 nan 0.000 0.486 61 T N 1.114 115.680 114.554 0.020 0.000 2.821 61 T HA -0.147 4.203 4.350 0.000 0.000 0.267 61 T C 1.905 176.467 174.700 -0.229 0.000 1.046 61 T CA 1.147 63.147 62.100 -0.167 0.000 1.139 61 T CB -0.349 68.570 68.868 0.085 0.000 0.871 61 T HN 0.197 nan 8.240 nan 0.000 0.454 62 L N 0.448 121.565 121.223 -0.176 0.000 2.093 62 L HA -0.007 4.333 4.340 0.000 0.000 0.208 62 L C 2.383 179.267 176.870 0.023 0.000 1.085 62 L CA 0.660 55.389 54.840 -0.185 0.000 0.755 62 L CB -0.496 41.365 42.059 -0.331 0.000 0.904 62 L HN 0.214 nan 8.230 nan 0.000 0.435 63 L N 0.131 121.371 121.223 0.028 0.000 2.083 63 L HA -0.128 4.213 4.340 0.000 0.000 0.209 63 L C 2.594 179.493 176.870 0.049 0.000 1.083 63 L CA 1.939 56.837 54.840 0.098 0.000 0.752 63 L CB -0.679 41.401 42.059 0.035 0.000 0.899 63 L HN 0.136 nan 8.230 nan 0.000 0.433 64 A N -0.380 122.343 122.820 -0.163 0.000 1.902 64 A HA -0.172 4.148 4.320 0.000 0.000 0.217 64 A C 2.275 179.767 177.584 -0.154 0.000 1.181 64 A CA 2.024 53.865 52.037 -0.326 0.000 0.623 64 A CB -0.930 17.419 19.000 -1.085 0.000 0.818 64 A HN 0.507 nan 8.150 nan 0.000 0.443 65 L N -2.193 118.942 121.223 -0.146 0.000 2.083 65 L HA -0.174 4.166 4.340 0.000 0.000 0.209 65 L C 2.486 179.336 176.870 -0.033 0.000 1.083 65 L CA 1.277 56.064 54.840 -0.089 0.000 0.752 65 L CB -0.503 41.468 42.059 -0.147 0.000 0.899 65 L HN 0.381 nan 8.230 nan 0.000 0.433 66 F N -0.121 119.834 119.950 0.008 0.000 2.146 66 F HA -0.203 4.324 4.527 0.000 0.000 0.298 66 F C 2.758 178.588 175.800 0.049 0.000 1.096 66 F CA 1.542 59.568 58.000 0.044 0.000 1.275 66 F CB -0.542 38.478 39.000 0.033 0.000 1.008 66 F HN -0.036 nan 8.300 nan 0.000 0.480 67 S N 0.482 116.315 115.700 0.223 0.000 2.359 67 S HA -0.202 4.268 4.470 0.000 0.000 0.224 67 S C 2.163 176.855 174.600 0.154 0.000 1.035 67 S CA 1.461 59.750 58.200 0.149 0.000 1.018 67 S CB -0.601 62.645 63.200 0.077 0.000 0.876 67 S HN 0.278 nan 8.310 nan 0.000 0.448 68 I N 1.188 121.829 120.570 0.118 0.000 2.163 68 I HA -0.209 3.962 4.170 0.000 0.000 0.243 68 I C 2.347 178.593 176.117 0.214 0.000 1.085 68 I CA 0.835 62.229 61.300 0.156 0.000 1.347 68 I CB -0.397 37.682 38.000 0.132 0.000 1.044 68 I HN 0.244 nan 8.210 nan 0.000 0.408 69 L N 1.136 122.467 121.223 0.180 0.000 1.990 69 L HA -0.243 4.097 4.340 0.000 0.000 0.213 69 L C 2.309 179.322 176.870 0.238 0.000 1.072 69 L CA 2.054 56.997 54.840 0.172 0.000 0.755 69 L CB -0.564 41.561 42.059 0.111 0.000 0.889 69 L HN 0.144 nan 8.230 nan 0.000 0.432 70 I N -1.285 119.426 120.570 0.235 0.000 2.163 70 I HA -0.295 3.875 4.170 0.000 0.000 0.240 70 I C 2.571 178.823 176.117 0.226 0.000 1.081 70 I CA 1.644 63.082 61.300 0.230 0.000 1.353 70 I CB -0.533 37.570 38.000 0.171 0.000 1.054 70 I HN 0.465 nan 8.210 nan 0.000 0.407 71 H N 1.014 120.153 119.070 0.114 0.000 2.326 71 H HA -0.080 4.476 4.556 0.000 0.000 0.301 71 H C 2.188 177.569 175.328 0.088 0.000 1.081 71 H CA 1.829 57.921 56.048 0.073 0.000 1.334 71 H CB 0.065 29.864 29.762 0.063 0.000 1.385 71 H HN 0.273 nan 8.280 nan 0.000 0.504 72 A N 1.020 124.014 122.820 0.291 0.000 2.066 72 A HA -0.133 4.187 4.320 0.000 0.000 0.218 72 A C 2.351 180.062 177.584 0.212 0.000 1.157 72 A CA 0.953 53.127 52.037 0.229 0.000 0.670 72 A CB -1.274 17.888 19.000 0.271 0.000 0.804 72 A HN 0.847 nan 8.150 nan 0.000 0.453 73 W N 0.613 121.954 121.300 0.069 0.000 2.378 73 W HA -0.175 4.485 4.660 0.000 0.000 0.313 73 W C 1.575 178.139 176.519 0.074 0.000 1.197 73 W CA 1.547 58.928 57.345 0.059 0.000 1.304 73 W CB -0.223 29.256 29.460 0.031 0.000 1.148 73 W HN 0.304 nan 8.180 nan 0.000 0.494 74 I N 1.534 121.916 120.570 -0.312 0.000 2.163 74 I HA -0.246 3.924 4.170 0.000 0.000 0.243 74 I C 2.834 178.805 176.117 -0.243 0.000 1.085 74 I CA 1.797 62.846 61.300 -0.418 0.000 1.347 74 I CB -1.334 36.515 38.000 -0.253 0.000 1.044 74 I HN 0.071 nan 8.210 nan 0.000 0.408 75 G N 1.032 109.714 108.800 -0.197 0.000 2.514 75 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 75 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 75 G C 1.600 176.451 174.900 -0.082 0.000 1.198 75 G CA 0.773 45.793 45.100 -0.133 0.000 0.780 75 G HN 0.132 nan 8.290 nan 0.000 0.565 76 M N -0.807 118.762 119.600 -0.051 0.000 2.213 76 M HA 0.001 4.481 4.480 0.000 0.000 0.263 76 M C 2.131 178.362 176.300 -0.115 0.000 1.062 76 M CA 0.394 55.684 55.300 -0.018 0.000 1.105 76 M CB -1.215 31.450 32.600 0.108 0.000 1.385 76 M HN 0.601 nan 8.290 nan 0.000 0.417 77 W N 1.748 122.724 121.300 -0.540 0.000 2.363 77 W HA -0.198 4.462 4.660 0.000 0.000 0.296 77 W C 2.243 178.558 176.519 -0.340 0.000 1.212 77 W CA 1.544 58.526 57.345 -0.605 0.000 1.260 77 W CB -0.232 28.601 29.460 -1.045 0.000 1.131 77 W HN 0.313 nan 8.180 nan 0.000 0.530 78 Q N -0.402 119.307 119.800 -0.152 0.000 2.119 78 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 78 Q C 2.110 177.894 176.000 -0.360 0.000 0.972 78 Q CA 2.072 57.715 55.803 -0.267 0.000 0.847 78 Q CB -0.489 28.203 28.738 -0.076 0.000 0.903 78 Q HN 0.224 nan 8.270 nan 0.000 0.433 79 V N 1.027 120.794 119.914 -0.245 0.000 2.307 79 V HA -0.250 3.870 4.120 0.000 0.000 0.245 79 V C 2.180 178.101 176.094 -0.288 0.000 1.045 79 V CA 1.502 63.670 62.300 -0.219 0.000 1.024 79 V CB -0.526 31.287 31.823 -0.016 0.000 0.651 79 V HN 0.352 nan 8.190 nan 0.000 0.449 80 L N 0.754 121.834 121.223 -0.238 0.000 2.083 80 L HA -0.152 4.188 4.340 0.000 0.000 0.209 80 L C 2.622 179.294 176.870 -0.331 0.000 1.083 80 L CA 2.072 56.791 54.840 -0.202 0.000 0.752 80 L CB -1.049 40.924 42.059 -0.144 0.000 0.899 80 L HN 0.581 nan 8.230 nan 0.000 0.433 81 T N -5.187 109.031 114.554 -0.560 0.000 3.160 81 T HA -0.054 4.296 4.350 0.000 0.000 0.257 81 T C 1.192 175.611 174.700 -0.468 0.000 1.147 81 T CA 0.518 62.270 62.100 -0.580 0.000 1.064 81 T CB -0.088 68.211 68.868 -0.948 0.000 0.949 81 T HN 0.165 nan 8.240 nan 0.000 0.526 82 D N 0.555 120.629 120.400 -0.542 0.000 2.197 82 D HA 0.100 4.740 4.640 0.000 0.000 0.212 82 D C 0.950 176.964 176.300 -0.477 0.000 0.963 82 D CA 0.922 54.549 54.000 -0.623 0.000 0.864 82 D CB -0.015 40.158 40.800 -1.046 0.000 1.009 82 D HN 0.513 nan 8.370 nan 0.000 0.479 83 Y N -0.366 119.871 120.300 -0.104 0.000 2.442 83 Y HA 0.291 4.841 4.550 0.000 0.000 0.250 83 Y C 0.428 176.291 175.900 -0.061 0.000 1.113 83 Y CA -0.285 57.773 58.100 -0.070 0.000 1.273 83 Y CB 0.647 39.075 38.460 -0.053 0.000 1.138 83 Y HN -0.300 nan 8.280 nan 0.000 0.522 84 V N 2.011 121.939 119.914 0.024 0.000 2.275 84 V HA 0.254 4.374 4.120 0.000 0.000 0.272 84 V C 0.560 176.639 176.094 -0.026 0.000 1.028 84 V CA -0.828 61.479 62.300 0.011 0.000 0.810 84 V CB 1.279 33.107 31.823 0.009 0.000 1.043 84 V HN 0.035 nan 8.190 nan 0.000 0.453 85 K N 3.534 123.927 120.400 -0.012 0.000 2.044 85 K HA 0.136 4.456 4.320 0.000 0.000 0.204 85 K C -1.248 175.345 176.600 -0.011 0.000 1.049 85 K CA 0.489 56.763 56.287 -0.021 0.000 0.945 85 K CB -1.148 31.345 32.500 -0.012 0.000 0.724 85 K HN 0.483 nan 8.250 nan 0.000 0.440 86 P HA -0.039 nan 4.420 nan 0.000 0.258 86 P C 0.813 178.118 177.300 0.009 0.000 1.187 86 P CA 0.068 63.172 63.100 0.006 0.000 0.767 86 P CB 0.335 32.041 31.700 0.009 0.000 0.770 87 L N 4.923 126.154 121.223 0.012 0.000 1.989 87 L HA -0.231 4.109 4.340 0.000 0.000 0.211 87 L C 2.224 179.111 176.870 0.029 0.000 1.071 87 L CA 2.542 57.395 54.840 0.021 0.000 0.749 87 L CB -1.249 40.825 42.059 0.024 0.000 0.890 87 L HN 0.431 nan 8.230 nan 0.000 0.431 88 A N -0.762 122.073 122.820 0.025 0.000 1.908 88 A HA -0.234 4.086 4.320 0.000 0.000 0.218 88 A C 2.255 179.857 177.584 0.029 0.000 1.181 88 A CA 2.063 54.117 52.037 0.027 0.000 0.627 88 A CB -1.098 17.914 19.000 0.021 0.000 0.818 88 A HN 0.522 nan 8.150 nan 0.000 0.445 89 L N -0.290 120.948 121.223 0.025 0.000 2.083 89 L HA -0.091 4.249 4.340 0.000 0.000 0.209 89 L C 2.404 179.295 176.870 0.036 0.000 1.083 89 L CA 2.432 57.288 54.840 0.027 0.000 0.752 89 L CB -0.583 41.489 42.059 0.022 0.000 0.899 89 L HN 0.463 nan 8.230 nan 0.000 0.433 90 R N -0.690 119.831 120.500 0.035 0.000 2.066 90 R HA -0.111 4.229 4.340 0.000 0.000 0.232 90 R C 2.297 178.646 176.300 0.082 0.000 1.131 90 R CA 1.765 57.892 56.100 0.044 0.000 0.955 90 R CB -0.368 29.944 30.300 0.018 0.000 0.851 90 R HN 0.449 nan 8.270 nan 0.000 0.432 91 L N 0.209 121.481 121.223 0.081 0.000 2.042 91 L HA -0.242 4.098 4.340 0.000 0.000 0.210 91 L C 2.584 179.502 176.870 0.080 0.000 1.076 91 L CA 1.088 55.986 54.840 0.097 0.000 0.749 91 L CB -0.427 41.678 42.059 0.076 0.000 0.893 91 L HN 0.292 nan 8.230 nan 0.000 0.432 92 M N -0.450 119.184 119.600 0.057 0.000 2.117 92 M HA -0.177 4.303 4.480 0.000 0.000 0.262 92 M C 2.368 178.699 176.300 0.052 0.000 1.065 92 M CA 1.770 57.095 55.300 0.043 0.000 1.114 92 M CB -1.076 31.543 32.600 0.031 0.000 1.361 92 M HN 0.225 nan 8.290 nan 0.000 0.408 93 L N -0.530 120.733 121.223 0.067 0.000 2.046 93 L HA -0.247 4.094 4.340 0.000 0.000 0.208 93 L C 2.570 179.516 176.870 0.126 0.000 1.077 93 L CA 1.197 56.086 54.840 0.081 0.000 0.747 93 L CB -0.612 41.494 42.059 0.078 0.000 0.896 93 L HN 0.395 nan 8.230 nan 0.000 0.432 94 Q N -0.507 119.399 119.800 0.177 0.000 2.084 94 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 94 Q C 2.216 178.275 176.000 0.098 0.000 0.978 94 Q CA 1.412 57.388 55.803 0.289 0.000 0.844 94 Q CB -0.255 28.744 28.738 0.435 0.000 0.898 94 Q HN 0.318 nan 8.270 nan 0.000 0.426 95 L N 0.263 121.510 121.223 0.041 0.000 1.989 95 L HA -0.183 4.157 4.340 0.000 0.000 0.211 95 L C 2.145 178.992 176.870 -0.039 0.000 1.071 95 L CA 1.627 56.449 54.840 -0.029 0.000 0.749 95 L CB -0.748 41.304 42.059 -0.012 0.000 0.890 95 L HN 0.006 nan 8.230 nan 0.000 0.431 96 V N -0.089 119.823 119.914 -0.003 0.000 2.332 96 V HA -0.339 3.781 4.120 0.000 0.000 0.248 96 V C 2.547 178.626 176.094 -0.025 0.000 1.055 96 V CA 2.304 64.596 62.300 -0.012 0.000 1.038 96 V CB -0.516 31.313 31.823 0.010 0.000 0.651 96 V HN 0.463 nan 8.190 nan 0.000 0.450 97 I N -0.716 119.869 120.570 0.025 0.000 2.202 97 I HA -0.195 3.975 4.170 0.000 0.000 0.242 97 I C 2.359 178.454 176.117 -0.037 0.000 1.091 97 I CA 1.205 62.535 61.300 0.049 0.000 1.368 97 I CB -0.373 37.755 38.000 0.212 0.000 1.058 97 I HN 0.132 nan 8.210 nan 0.000 0.410 98 V N 0.273 120.109 119.914 -0.130 0.000 2.343 98 V HA -0.227 3.893 4.120 0.000 0.000 0.247 98 V C 2.432 178.398 176.094 -0.213 0.000 1.051 98 V CA 1.460 63.589 62.300 -0.285 0.000 1.036 98 V CB -0.303 31.203 31.823 -0.529 0.000 0.654 98 V HN 0.225 nan 8.190 nan 0.000 0.451 99 V N 0.286 120.099 119.914 -0.168 0.000 2.287 99 V HA -0.296 3.824 4.120 0.000 0.000 0.248 99 V C 2.714 178.699 176.094 -0.181 0.000 1.053 99 V CA 2.142 64.356 62.300 -0.143 0.000 1.027 99 V CB -1.127 30.636 31.823 -0.100 0.000 0.646 99 V HN 0.572 nan 8.190 nan 0.000 0.447 100 A N -0.246 122.440 122.820 -0.224 0.000 1.883 100 A HA -0.203 4.117 4.320 0.000 0.000 0.217 100 A C 2.213 179.365 177.584 -0.720 0.000 1.186 100 A CA 2.055 53.846 52.037 -0.410 0.000 0.624 100 A CB -0.631 18.138 19.000 -0.385 0.000 0.822 100 A HN 0.504 nan 8.150 nan 0.000 0.444 101 L N -0.508 120.403 121.223 -0.520 0.000 2.042 101 L HA -0.187 4.153 4.340 0.000 0.000 0.210 101 L C 2.499 179.254 176.870 -0.193 0.000 1.076 101 L CA 1.256 55.872 54.840 -0.374 0.000 0.749 101 L CB -0.597 41.394 42.059 -0.113 0.000 0.893 101 L HN 0.266 nan 8.230 nan 0.000 0.432 102 V N -0.977 118.837 119.914 -0.166 0.000 2.515 102 V HA -0.197 3.923 4.120 0.000 0.000 0.250 102 V C 2.377 178.439 176.094 -0.053 0.000 1.058 102 V CA 1.145 63.383 62.300 -0.102 0.000 1.064 102 V CB -0.026 31.736 31.823 -0.102 0.000 0.675 102 V HN 0.198 nan 8.190 nan 0.000 0.461 103 V N -0.950 118.922 119.914 -0.069 0.000 2.358 103 V HA -0.236 3.884 4.120 0.000 0.000 0.246 103 V C 2.320 178.530 176.094 0.193 0.000 1.047 103 V CA 1.793 64.111 62.300 0.030 0.000 1.035 103 V CB -0.772 31.046 31.823 -0.008 0.000 0.658 103 V HN 0.457 nan 8.190 nan 0.000 0.452 104 Y N 0.318 120.639 120.300 0.035 0.000 2.114 104 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 104 Y C 2.589 178.517 175.900 0.047 0.000 1.165 104 Y CA 1.184 59.321 58.100 0.062 0.000 1.148 104 Y CB -1.427 37.053 38.460 0.032 0.000 0.972 104 Y HN 0.090 nan 8.280 nan 0.000 0.504 105 V N 0.307 120.305 119.914 0.140 0.000 2.261 105 V HA -0.305 3.815 4.120 0.000 0.000 0.246 105 V C 2.422 178.591 176.094 0.124 0.000 1.047 105 V CA 1.966 64.255 62.300 -0.018 0.000 1.015 105 V CB -0.822 30.848 31.823 -0.255 0.000 0.642 105 V HN 0.309 nan 8.190 nan 0.000 0.446 106 I N -1.203 119.445 120.570 0.131 0.000 2.226 106 I HA -0.269 3.901 4.170 0.000 0.000 0.245 106 I C 2.462 178.711 176.117 0.220 0.000 1.100 106 I CA 1.937 63.334 61.300 0.162 0.000 1.374 106 I CB -0.478 37.564 38.000 0.070 0.000 1.057 106 I HN 0.340 nan 8.210 nan 0.000 0.413 107 Y N 1.976 122.334 120.300 0.097 0.000 2.181 107 Y HA -0.173 4.378 4.550 0.000 0.000 0.288 107 Y C 2.435 178.375 175.900 0.067 0.000 1.146 107 Y CA 1.420 59.569 58.100 0.082 0.000 1.164 107 Y CB -0.858 37.652 38.460 0.083 0.000 0.982 107 Y HN 0.090 nan 8.280 nan 0.000 0.515 108 G N -0.643 108.184 108.800 0.045 0.000 2.469 108 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 108 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 108 G C 1.655 176.476 174.900 -0.133 0.000 1.150 108 G CA 1.055 46.098 45.100 -0.095 0.000 0.763 108 G HN 0.464 nan 8.290 nan 0.000 0.561 109 F N 0.157 120.048 119.950 -0.098 0.000 2.216 109 F HA -0.056 4.471 4.527 0.000 0.000 0.300 109 F C 2.782 178.524 175.800 -0.098 0.000 1.085 109 F CA 0.848 58.803 58.000 -0.075 0.000 1.326 109 F CB 0.068 39.042 39.000 -0.045 0.000 1.027 109 F HN 0.009 nan 8.300 nan 0.000 0.497 110 V N -1.525 118.415 119.914 0.044 0.000 2.535 110 V HA -0.176 3.944 4.120 0.000 0.000 0.246 110 V C 2.115 178.112 176.094 -0.163 0.000 1.045 110 V CA 1.030 63.302 62.300 -0.046 0.000 1.058 110 V CB -0.126 31.662 31.823 -0.059 0.000 0.689 110 V HN 0.088 nan 8.190 nan 0.000 0.461 111 V N 0.646 120.365 119.914 -0.325 0.000 2.307 111 V HA -0.182 3.939 4.120 0.000 0.000 0.245 111 V C 2.517 178.502 176.094 -0.182 0.000 1.045 111 V CA 2.293 64.403 62.300 -0.317 0.000 1.024 111 V CB 0.002 31.561 31.823 -0.441 0.000 0.651 111 V HN 0.556 nan 8.190 nan 0.000 0.449 112 V N -2.779 117.041 119.914 -0.157 0.000 2.407 112 V HA -0.088 4.032 4.120 0.000 0.000 0.245 112 V C 2.484 178.538 176.094 -0.066 0.000 1.041 112 V CA 1.946 64.181 62.300 -0.110 0.000 1.040 112 V CB -1.605 30.148 31.823 -0.118 0.000 0.671 112 V HN 0.593 nan 8.190 nan 0.000 0.455 113 W N 0.876 122.152 121.300 -0.040 0.000 2.632 113 W HA 0.398 5.058 4.660 0.000 0.000 0.248 113 W C 2.036 178.554 176.519 -0.002 0.000 1.259 113 W CA 0.357 57.705 57.345 0.005 0.000 1.288 113 W CB -1.005 28.497 29.460 0.070 0.000 1.136 113 W HN 0.596 nan 8.180 nan 0.000 0.640 114 G N -0.276 108.510 108.800 -0.023 0.000 3.434 114 G HA2 0.390 4.350 3.960 0.000 0.000 0.258 114 G HA3 0.390 4.350 3.960 0.000 0.000 0.258 114 G C -0.023 174.873 174.900 -0.007 0.000 1.128 114 G CA 0.713 45.805 45.100 -0.014 0.000 0.792 114 G HN 0.299 nan 8.290 nan 0.000 0.539 115 V N 0.000 119.906 119.914 -0.014 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 115 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556