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 2wp9_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 0.000 175.535 175.510 0.041 0.000 1.280 11 N CA 0.000 53.052 53.050 0.003 0.000 0.885 11 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 12 G N -0.714 108.110 108.800 0.041 0.000 2.534 12 G HA2 -0.042 3.919 3.960 0.001 0.000 0.217 12 G HA3 -0.042 3.919 3.960 0.001 0.000 0.217 12 G C 0.800 175.756 174.900 0.094 0.000 1.128 12 G CA 0.941 46.078 45.100 0.063 0.000 0.784 12 G HN 0.340 nan 8.290 nan 0.000 0.542 13 V N -0.179 119.783 119.914 0.080 0.000 2.488 13 V HA -0.143 3.978 4.120 0.001 0.000 0.246 13 V C 2.340 178.540 176.094 0.176 0.000 1.046 13 V CA 1.612 63.965 62.300 0.089 0.000 1.053 13 V CB -0.586 31.262 31.823 0.042 0.000 0.679 13 V HN 0.532 nan 8.190 nan 0.000 0.458 14 H N 0.280 119.377 119.070 0.045 0.000 2.290 14 H HA -0.196 4.360 4.556 0.001 0.000 0.298 14 H C 2.177 177.530 175.328 0.042 0.000 1.087 14 H CA 2.111 58.180 56.048 0.035 0.000 1.291 14 H CB 0.154 29.916 29.762 0.000 0.000 1.369 14 H HN 0.401 nan 8.280 nan 0.000 0.492 15 D N 0.255 120.680 120.400 0.041 0.000 2.087 15 D HA -0.176 4.465 4.640 0.001 0.000 0.192 15 D C 2.089 178.392 176.300 0.006 0.000 0.993 15 D CA 0.929 54.904 54.000 -0.042 0.000 0.828 15 D CB -0.967 39.809 40.800 -0.040 0.000 0.968 15 D HN 0.294 nan 8.370 nan 0.000 0.448 16 F N 1.237 121.157 119.950 -0.051 0.000 2.085 16 F HA -0.272 4.256 4.527 0.001 0.000 0.299 16 F C 2.255 178.031 175.800 -0.039 0.000 1.096 16 F CA 1.533 59.513 58.000 -0.034 0.000 1.227 16 F CB -0.226 38.769 39.000 -0.009 0.000 0.983 16 F HN -0.068 nan 8.300 nan 0.000 0.482 17 I N -0.517 120.133 120.570 0.133 0.000 2.233 17 I HA -0.295 3.876 4.170 0.001 0.000 0.243 17 I C 2.351 178.426 176.117 -0.071 0.000 1.093 17 I CA 1.002 62.323 61.300 0.034 0.000 1.380 17 I CB -0.513 37.533 38.000 0.078 0.000 1.067 17 I HN 0.150 nan 8.210 nan 0.000 0.413 18 L N -0.106 121.041 121.223 -0.126 0.000 2.042 18 L HA -0.214 4.126 4.340 0.001 0.000 0.210 18 L C 2.639 179.466 176.870 -0.071 0.000 1.076 18 L CA 1.043 55.808 54.840 -0.124 0.000 0.749 18 L CB -0.589 41.347 42.059 -0.204 0.000 0.893 18 L HN 0.101 nan 8.230 nan 0.000 0.432 19 V N -0.037 119.804 119.914 -0.122 0.000 2.469 19 V HA -0.298 3.822 4.120 0.001 0.000 0.251 19 V C 2.592 178.664 176.094 -0.035 0.000 1.064 19 V CA 1.855 64.066 62.300 -0.149 0.000 1.066 19 V CB -0.395 31.257 31.823 -0.285 0.000 0.667 19 V HN 0.419 nan 8.190 nan 0.000 0.461 20 R N -0.973 119.466 120.500 -0.101 0.000 2.112 20 R HA 0.162 4.502 4.340 0.001 0.000 0.216 20 R C 2.377 178.676 176.300 -0.002 0.000 1.080 20 R CA 1.041 57.094 56.100 -0.079 0.000 0.996 20 R CB -0.456 29.722 30.300 -0.204 0.000 0.902 20 R HN 0.499 nan 8.270 nan 0.000 0.449 21 A N 1.029 123.847 122.820 -0.004 0.000 1.865 21 A HA -0.220 4.101 4.320 0.001 0.000 0.217 21 A C 2.241 179.853 177.584 0.048 0.000 1.191 21 A CA 2.336 54.383 52.037 0.018 0.000 0.623 21 A CB -1.222 17.780 19.000 0.005 0.000 0.826 21 A HN 0.484 nan 8.150 nan 0.000 0.444 22 T N -1.921 112.680 114.554 0.078 0.000 2.788 22 T HA 0.046 4.396 4.350 0.001 0.000 0.268 22 T C 1.917 176.667 174.700 0.084 0.000 1.044 22 T CA 1.695 63.858 62.100 0.106 0.000 1.139 22 T CB -0.641 68.329 68.868 0.169 0.000 0.867 22 T HN 0.638 nan 8.240 nan 0.000 0.454 23 A N 1.309 124.207 122.820 0.129 0.000 1.972 23 A HA 0.124 4.444 4.320 0.001 0.000 0.219 23 A C 2.350 179.955 177.584 0.035 0.000 1.169 23 A CA 1.213 53.273 52.037 0.038 0.000 0.635 23 A CB -0.806 18.269 19.000 0.125 0.000 0.810 23 A HN 0.606 nan 8.150 nan 0.000 0.446 24 I N -0.822 119.780 120.570 0.052 0.000 2.163 24 I HA -0.190 3.980 4.170 0.001 0.000 0.240 24 I C 2.376 178.547 176.117 0.091 0.000 1.081 24 I CA 0.985 62.322 61.300 0.061 0.000 1.353 24 I CB -0.378 37.652 38.000 0.050 0.000 1.054 24 I HN 0.146 nan 8.210 nan 0.000 0.407 25 V N 1.263 121.233 119.914 0.093 0.000 2.231 25 V HA -0.324 3.796 4.120 0.001 0.000 0.248 25 V C 2.433 178.639 176.094 0.186 0.000 1.054 25 V CA 2.019 64.406 62.300 0.144 0.000 1.015 25 V CB -0.610 31.278 31.823 0.108 0.000 0.638 25 V HN 0.368 nan 8.190 nan 0.000 0.444 26 L N -0.439 120.847 121.223 0.103 0.000 2.079 26 L HA -0.203 4.138 4.340 0.001 0.000 0.210 26 L C 2.591 179.532 176.870 0.118 0.000 1.081 26 L CA 1.997 56.892 54.840 0.092 0.000 0.752 26 L CB -0.985 41.062 42.059 -0.020 0.000 0.896 26 L HN 0.385 nan 8.230 nan 0.000 0.433 27 T N 0.148 114.755 114.554 0.090 0.000 2.788 27 T HA -0.135 4.215 4.350 0.001 0.000 0.268 27 T C 1.961 176.737 174.700 0.127 0.000 1.044 27 T CA 1.098 63.251 62.100 0.088 0.000 1.139 27 T CB -0.156 68.754 68.868 0.069 0.000 0.867 27 T HN 0.202 nan 8.240 nan 0.000 0.454 28 L N -0.470 120.866 121.223 0.188 0.000 2.027 28 L HA -0.070 4.270 4.340 0.001 0.000 0.206 28 L C 2.365 179.369 176.870 0.222 0.000 1.074 28 L CA 1.498 56.501 54.840 0.272 0.000 0.745 28 L CB -0.624 41.668 42.059 0.389 0.000 0.898 28 L HN 0.229 nan 8.230 nan 0.000 0.433 29 Y N 0.759 121.013 120.300 -0.076 0.000 2.207 29 Y HA -0.268 4.283 4.550 0.001 0.000 0.287 29 Y C 2.312 178.115 175.900 -0.162 0.000 1.156 29 Y CA 1.491 59.257 58.100 -0.558 0.000 1.182 29 Y CB -0.190 37.975 38.460 -0.491 0.000 0.979 29 Y HN 0.047 nan 8.280 nan 0.000 0.521 30 I N -0.680 119.875 120.570 -0.026 0.000 2.286 30 I HA -0.284 3.886 4.170 0.001 0.000 0.245 30 I C 2.241 178.342 176.117 -0.026 0.000 1.104 30 I CA 1.123 62.395 61.300 -0.048 0.000 1.397 30 I CB -0.295 37.722 38.000 0.029 0.000 1.072 30 I HN 0.161 nan 8.210 nan 0.000 0.417 31 I N -0.270 120.323 120.570 0.038 0.000 2.264 31 I HA -0.346 3.824 4.170 0.001 0.000 0.248 31 I C 2.556 178.730 176.117 0.095 0.000 1.111 31 I CA 1.565 62.908 61.300 0.073 0.000 1.382 31 I CB -0.395 37.671 38.000 0.110 0.000 1.060 31 I HN 0.259 nan 8.210 nan 0.000 0.418 32 Y N 1.219 121.487 120.300 -0.053 0.000 2.133 32 Y HA -0.252 4.298 4.550 0.001 0.000 0.287 32 Y C 2.572 178.446 175.900 -0.042 0.000 1.134 32 Y CA 1.657 59.743 58.100 -0.024 0.000 1.133 32 Y CB -0.119 38.300 38.460 -0.068 0.000 0.987 32 Y HN -0.021 nan 8.280 nan 0.000 0.502 33 M N -0.859 118.587 119.600 -0.257 0.000 2.159 33 M HA -0.162 4.319 4.480 0.001 0.000 0.263 33 M C 2.169 178.517 176.300 0.079 0.000 1.063 33 M CA 1.051 56.242 55.300 -0.181 0.000 1.110 33 M CB -1.304 31.190 32.600 -0.177 0.000 1.374 33 M HN 0.258 nan 8.290 nan 0.000 0.411 34 V N 0.400 120.338 119.914 0.039 0.000 2.307 34 V HA -0.157 3.964 4.120 0.001 0.000 0.245 34 V C 2.661 178.781 176.094 0.042 0.000 1.045 34 V CA 2.034 64.381 62.300 0.078 0.000 1.024 34 V CB -1.504 30.334 31.823 0.025 0.000 0.651 34 V HN 0.539 nan 8.190 nan 0.000 0.449 35 G N -0.319 108.475 108.800 -0.011 0.000 2.599 35 G HA2 -0.401 3.559 3.960 0.001 0.000 0.219 35 G HA3 -0.401 3.559 3.960 0.001 0.000 0.219 35 G C 1.525 176.352 174.900 -0.121 0.000 1.193 35 G CA 1.521 46.592 45.100 -0.049 0.000 0.778 35 G HN 0.483 nan 8.290 nan 0.000 0.589 36 F N 0.899 120.619 119.950 -0.383 0.000 2.011 36 F HA -0.080 4.447 4.527 0.001 0.000 0.296 36 F C 2.442 177.996 175.800 -0.409 0.000 1.144 36 F CA 1.912 59.552 58.000 -0.601 0.000 1.185 36 F CB -0.668 37.578 39.000 -1.257 0.000 0.961 36 F HN 0.105 nan 8.300 nan 0.000 0.485 37 F N 0.633 120.405 119.950 -0.297 0.000 2.225 37 F HA -0.212 4.316 4.527 0.001 0.000 0.302 37 F C 2.406 178.038 175.800 -0.280 0.000 1.068 37 F CA 1.410 59.250 58.000 -0.267 0.000 1.327 37 F CB -1.109 37.876 39.000 -0.024 0.000 1.043 37 F HN 0.137 nan 8.300 nan 0.000 0.506 38 A N -1.080 121.705 122.820 -0.059 0.000 2.275 38 A HA 0.184 4.505 4.320 0.001 0.000 0.212 38 A C 0.914 178.416 177.584 -0.137 0.000 1.201 38 A CA 0.946 52.941 52.037 -0.070 0.000 0.843 38 A CB -0.735 18.242 19.000 -0.037 0.000 0.873 38 A HN 0.238 nan 8.150 nan 0.000 0.492 39 T N -3.555 110.851 114.554 -0.247 0.000 3.816 39 T HA 0.428 4.778 4.350 0.001 0.000 0.232 39 T C 0.146 174.648 174.700 -0.330 0.000 1.125 39 T CA 0.422 62.382 62.100 -0.233 0.000 1.609 39 T CB -0.341 68.421 68.868 -0.177 0.000 0.805 39 T HN 0.557 nan 8.240 nan 0.000 0.647 40 S N -0.947 114.549 115.700 -0.341 0.000 2.391 40 S HA 0.560 5.030 4.470 0.001 0.000 0.275 40 S C 1.555 176.027 174.600 -0.214 0.000 1.032 40 S CA 0.395 58.383 58.200 -0.353 0.000 1.421 40 S CB -0.295 62.503 63.200 -0.670 0.000 1.176 40 S HN 1.671 nan 8.310 nan 0.000 0.615 41 G N 2.941 111.637 108.800 -0.173 0.000 2.614 41 G HA2 -0.297 3.663 3.960 0.001 0.000 0.303 41 G HA3 -0.297 3.663 3.960 0.001 0.000 0.303 41 G C -0.384 174.465 174.900 -0.085 0.000 1.270 41 G CA 0.330 45.369 45.100 -0.102 0.000 0.988 41 G HN 0.579 nan 8.290 nan 0.000 0.551 42 E N 0.479 120.647 120.200 -0.054 0.000 3.471 42 E HA -0.059 4.291 4.350 0.001 0.000 0.240 42 E C 0.651 177.237 176.600 -0.024 0.000 0.916 42 E CA 0.635 57.017 56.400 -0.030 0.000 0.943 42 E CB -0.311 29.379 29.700 -0.016 0.000 0.889 42 E HN 0.421 nan 8.360 nan 0.000 0.575 43 L N 4.240 125.455 121.223 -0.014 0.000 2.536 43 L HA 0.042 4.382 4.340 0.001 0.000 0.242 43 L C 0.974 177.874 176.870 0.051 0.000 1.280 43 L CA -0.348 54.500 54.840 0.013 0.000 1.221 43 L CB -0.068 41.981 42.059 -0.016 0.000 1.449 43 L HN 0.400 nan 8.230 nan 0.000 0.405 44 T N -3.393 111.210 114.554 0.082 0.000 2.856 44 T HA -0.106 4.244 4.350 0.001 0.000 0.306 44 T C 1.036 175.856 174.700 0.199 0.000 1.062 44 T CA -0.158 62.015 62.100 0.122 0.000 1.083 44 T CB 0.696 69.630 68.868 0.110 0.000 0.984 44 T HN 0.377 nan 8.240 nan 0.000 0.542 45 Y N 0.533 120.899 120.300 0.110 0.000 2.333 45 Y HA -0.085 4.466 4.550 0.001 0.000 0.290 45 Y C 2.410 178.449 175.900 0.231 0.000 1.144 45 Y CA 2.001 60.203 58.100 0.169 0.000 1.228 45 Y CB -0.162 38.366 38.460 0.114 0.000 0.985 45 Y HN 0.930 nan 8.280 nan 0.000 0.542 46 E N -0.065 120.171 120.200 0.060 0.000 2.051 46 E HA -0.138 4.212 4.350 0.001 0.000 0.189 46 E C 2.158 178.770 176.600 0.020 0.000 0.979 46 E CA 1.649 58.033 56.400 -0.026 0.000 0.803 46 E CB -0.213 29.535 29.700 0.079 0.000 0.761 46 E HN 0.411 nan 8.360 nan 0.000 0.451 47 V N -0.676 119.303 119.914 0.108 0.000 2.515 47 V HA -0.162 3.959 4.120 0.001 0.000 0.250 47 V C 2.247 178.500 176.094 0.265 0.000 1.058 47 V CA 1.587 63.982 62.300 0.158 0.000 1.064 47 V CB -1.347 30.565 31.823 0.147 0.000 0.675 47 V HN 0.456 nan 8.190 nan 0.000 0.461 48 W N 0.672 122.016 121.300 0.072 0.000 2.353 48 W HA -0.154 4.506 4.660 0.001 0.000 0.319 48 W C 2.413 178.986 176.519 0.091 0.000 1.207 48 W CA 1.976 59.394 57.345 0.121 0.000 1.291 48 W CB -0.101 29.417 29.460 0.096 0.000 1.159 48 W HN 0.306 nan 8.180 nan 0.000 0.478 49 I N 1.247 121.786 120.570 -0.051 0.000 2.454 49 I HA -0.184 3.987 4.170 0.001 0.000 0.254 49 I C 2.464 178.514 176.117 -0.112 0.000 1.156 49 I CA 1.777 62.958 61.300 -0.199 0.000 1.433 49 I CB -0.788 36.966 38.000 -0.410 0.000 1.082 49 I HN 0.026 nan 8.210 nan 0.000 0.432 50 G N 0.310 109.080 108.800 -0.050 0.000 2.402 50 G HA2 -0.328 3.632 3.960 0.001 0.000 0.216 50 G HA3 -0.328 3.632 3.960 0.001 0.000 0.216 50 G C 1.495 176.377 174.900 -0.030 0.000 1.162 50 G CA 0.618 45.708 45.100 -0.016 0.000 0.777 50 G HN 0.409 nan 8.290 nan 0.000 0.539 51 F N 1.132 120.932 119.950 -0.250 0.000 2.069 51 F HA 0.025 4.552 4.527 0.001 0.000 0.298 51 F C 2.087 177.574 175.800 -0.522 0.000 1.113 51 F CA 1.060 58.766 58.000 -0.490 0.000 1.214 51 F CB -0.465 37.915 39.000 -1.033 0.000 0.978 51 F HN 0.110 nan 8.300 nan 0.000 0.474 52 F N 0.098 119.694 119.950 -0.590 0.000 2.699 52 F HA 0.099 4.626 4.527 0.001 0.000 0.298 52 F C 2.280 177.863 175.800 -0.362 0.000 1.154 52 F CA 0.693 58.338 58.000 -0.590 0.000 1.457 52 F CB -0.896 37.757 39.000 -0.578 0.000 1.106 52 F HN 0.094 nan 8.300 nan 0.000 0.585 53 A N -1.079 121.660 122.820 -0.134 0.000 2.021 53 A HA -0.024 4.296 4.320 0.001 0.000 0.216 53 A C 1.529 179.055 177.584 -0.097 0.000 1.163 53 A CA 0.443 52.428 52.037 -0.087 0.000 0.676 53 A CB -0.605 18.360 19.000 -0.057 0.000 0.818 53 A HN 0.161 nan 8.150 nan 0.000 0.453 54 S N 0.019 115.633 115.700 -0.144 0.000 2.546 54 S HA 0.294 4.764 4.470 0.001 0.000 0.290 54 S C 1.422 175.978 174.600 -0.074 0.000 1.290 54 S CA 0.197 58.340 58.200 -0.094 0.000 1.069 54 S CB 0.784 63.921 63.200 -0.105 0.000 0.846 54 S HN 0.855 nan 8.310 nan 0.000 0.495 55 A N 5.654 128.461 122.820 -0.021 0.000 1.917 55 A HA -0.079 4.241 4.320 0.001 0.000 0.219 55 A C 1.788 179.355 177.584 -0.028 0.000 1.182 55 A CA 1.856 53.878 52.037 -0.024 0.000 0.633 55 A CB -1.044 17.955 19.000 -0.002 0.000 0.819 55 A HN 0.987 nan 8.150 nan 0.000 0.448 56 F N 1.120 121.005 119.950 -0.108 0.000 2.095 56 F HA -0.183 4.345 4.527 0.001 0.000 0.298 56 F C 2.609 178.334 175.800 -0.125 0.000 1.104 56 F CA 2.409 60.339 58.000 -0.116 0.000 1.232 56 F CB -0.554 38.397 39.000 -0.081 0.000 0.987 56 F HN 0.218 nan 8.300 nan 0.000 0.475 57 T N 0.231 114.762 114.554 -0.038 0.000 2.821 57 T HA -0.169 4.182 4.350 0.001 0.000 0.267 57 T C 1.950 176.545 174.700 -0.176 0.000 1.046 57 T CA 1.459 63.432 62.100 -0.213 0.000 1.139 57 T CB -0.206 68.174 68.868 -0.813 0.000 0.871 57 T HN 0.201 nan 8.240 nan 0.000 0.454 58 K N 0.509 120.810 120.400 -0.164 0.000 1.991 58 K HA -0.080 4.240 4.320 0.001 0.000 0.212 58 K C 2.348 178.861 176.600 -0.146 0.000 1.049 58 K CA 1.188 57.400 56.287 -0.125 0.000 0.932 58 K CB -0.569 31.865 32.500 -0.110 0.000 0.717 58 K HN 0.116 nan 8.250 nan 0.000 0.441 59 V N 1.251 121.057 119.914 -0.180 0.000 2.233 59 V HA -0.283 3.838 4.120 0.001 0.000 0.247 59 V C 1.995 177.983 176.094 -0.177 0.000 1.050 59 V CA 1.904 64.079 62.300 -0.209 0.000 1.010 59 V CB -0.545 31.113 31.823 -0.275 0.000 0.637 59 V HN 0.305 nan 8.190 nan 0.000 0.444 60 F N 0.600 120.294 119.950 -0.426 0.000 2.120 60 F HA -0.297 4.230 4.527 0.001 0.000 0.300 60 F C 2.563 178.197 175.800 -0.278 0.000 1.095 60 F CA 1.883 59.663 58.000 -0.367 0.000 1.249 60 F CB -0.056 38.664 39.000 -0.466 0.000 0.995 60 F HN 0.189 nan 8.300 nan 0.000 0.480 61 T N 0.959 115.532 114.554 0.031 0.000 2.777 61 T HA -0.172 4.178 4.350 0.001 0.000 0.266 61 T C 1.904 176.460 174.700 -0.239 0.000 1.040 61 T CA 1.281 63.287 62.100 -0.156 0.000 1.141 61 T CB -0.400 68.511 68.868 0.071 0.000 0.868 61 T HN 0.200 nan 8.240 nan 0.000 0.444 62 L N 0.439 121.548 121.223 -0.190 0.000 2.056 62 L HA -0.042 4.298 4.340 0.001 0.000 0.207 62 L C 2.387 179.256 176.870 -0.001 0.000 1.078 62 L CA 0.603 55.318 54.840 -0.209 0.000 0.749 62 L CB -0.470 41.380 42.059 -0.348 0.000 0.901 62 L HN 0.211 nan 8.230 nan 0.000 0.433 63 L N 0.189 121.412 121.223 -0.000 0.000 2.042 63 L HA -0.201 4.139 4.340 0.001 0.000 0.210 63 L C 2.609 179.498 176.870 0.031 0.000 1.076 63 L CA 2.153 57.029 54.840 0.060 0.000 0.749 63 L CB -0.911 41.143 42.059 -0.010 0.000 0.893 63 L HN 0.183 nan 8.230 nan 0.000 0.432 64 A N -0.823 121.890 122.820 -0.178 0.000 1.933 64 A HA -0.165 4.155 4.320 0.001 0.000 0.218 64 A C 2.280 179.770 177.584 -0.157 0.000 1.175 64 A CA 1.891 53.734 52.037 -0.322 0.000 0.628 64 A CB -0.815 17.559 19.000 -1.044 0.000 0.814 64 A HN 0.504 nan 8.150 nan 0.000 0.444 65 L N -2.208 118.928 121.223 -0.145 0.000 2.046 65 L HA -0.151 4.189 4.340 0.001 0.000 0.208 65 L C 2.442 179.293 176.870 -0.033 0.000 1.077 65 L CA 1.205 55.992 54.840 -0.088 0.000 0.747 65 L CB -0.519 41.454 42.059 -0.144 0.000 0.896 65 L HN 0.370 nan 8.230 nan 0.000 0.432 66 F N -0.112 119.833 119.950 -0.008 0.000 2.102 66 F HA -0.233 4.294 4.527 0.001 0.000 0.298 66 F C 2.761 178.587 175.800 0.043 0.000 1.105 66 F CA 1.693 59.712 58.000 0.031 0.000 1.239 66 F CB -0.562 38.449 39.000 0.018 0.000 0.991 66 F HN -0.044 nan 8.300 nan 0.000 0.474 67 S N 0.271 116.099 115.700 0.213 0.000 2.382 67 S HA -0.177 4.293 4.470 0.001 0.000 0.228 67 S C 2.091 176.781 174.600 0.150 0.000 1.027 67 S CA 1.327 59.616 58.200 0.148 0.000 0.991 67 S CB -0.522 62.728 63.200 0.083 0.000 0.823 67 S HN 0.271 nan 8.310 nan 0.000 0.469 68 I N 0.964 121.602 120.570 0.113 0.000 2.394 68 I HA -0.138 4.033 4.170 0.001 0.000 0.251 68 I C 2.195 178.433 176.117 0.202 0.000 1.136 68 I CA 0.490 61.876 61.300 0.143 0.000 1.425 68 I CB -0.259 37.815 38.000 0.122 0.000 1.079 68 I HN 0.227 nan 8.210 nan 0.000 0.425 69 L N 1.077 122.402 121.223 0.169 0.000 1.989 69 L HA -0.211 4.130 4.340 0.001 0.000 0.211 69 L C 2.321 179.330 176.870 0.232 0.000 1.071 69 L CA 2.057 56.993 54.840 0.162 0.000 0.749 69 L CB -0.455 41.661 42.059 0.095 0.000 0.890 69 L HN 0.124 nan 8.230 nan 0.000 0.431 70 I N -1.252 119.458 120.570 0.232 0.000 2.202 70 I HA -0.297 3.873 4.170 0.001 0.000 0.242 70 I C 2.570 178.827 176.117 0.233 0.000 1.091 70 I CA 1.666 63.108 61.300 0.235 0.000 1.368 70 I CB -0.592 37.514 38.000 0.177 0.000 1.058 70 I HN 0.455 nan 8.210 nan 0.000 0.410 71 H N 1.005 120.146 119.070 0.117 0.000 2.357 71 H HA -0.086 4.471 4.556 0.001 0.000 0.301 71 H C 2.186 177.569 175.328 0.091 0.000 1.082 71 H CA 1.711 57.805 56.048 0.076 0.000 1.342 71 H CB 0.143 29.942 29.762 0.062 0.000 1.389 71 H HN 0.296 nan 8.280 nan 0.000 0.511 72 A N 0.907 123.925 122.820 0.330 0.000 2.016 72 A HA -0.103 4.218 4.320 0.001 0.000 0.217 72 A C 2.317 180.044 177.584 0.238 0.000 1.162 72 A CA 0.704 52.904 52.037 0.270 0.000 0.662 72 A CB -1.187 17.981 19.000 0.280 0.000 0.812 72 A HN 0.839 nan 8.150 nan 0.000 0.450 73 W N 0.719 122.070 121.300 0.084 0.000 2.379 73 W HA -0.185 4.476 4.660 0.001 0.000 0.307 73 W C 1.544 178.114 176.519 0.085 0.000 1.200 73 W CA 1.565 58.952 57.345 0.070 0.000 1.297 73 W CB -0.207 29.277 29.460 0.040 0.000 1.140 73 W HN 0.302 nan 8.180 nan 0.000 0.507 74 I N 1.451 121.854 120.570 -0.278 0.000 2.163 74 I HA -0.257 3.914 4.170 0.001 0.000 0.243 74 I C 2.788 178.762 176.117 -0.239 0.000 1.085 74 I CA 1.891 62.959 61.300 -0.387 0.000 1.347 74 I CB -1.266 36.591 38.000 -0.239 0.000 1.044 74 I HN 0.074 nan 8.210 nan 0.000 0.408 75 G N 0.452 109.147 108.800 -0.175 0.000 2.402 75 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 75 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 75 G C 1.645 176.504 174.900 -0.069 0.000 1.162 75 G CA 0.411 45.442 45.100 -0.115 0.000 0.777 75 G HN 0.119 nan 8.290 nan 0.000 0.539 76 M N -0.881 118.691 119.600 -0.046 0.000 2.254 76 M HA 0.069 4.550 4.480 0.001 0.000 0.265 76 M C 2.141 178.375 176.300 -0.110 0.000 1.066 76 M CA 0.333 55.623 55.300 -0.016 0.000 1.123 76 M CB -0.998 31.663 32.600 0.102 0.000 1.388 76 M HN 0.546 nan 8.290 nan 0.000 0.425 77 W N 1.974 122.965 121.300 -0.516 0.000 2.358 77 W HA -0.224 4.436 4.660 0.001 0.000 0.303 77 W C 2.277 178.599 176.519 -0.329 0.000 1.208 77 W CA 1.739 58.733 57.345 -0.586 0.000 1.274 77 W CB -0.281 28.581 29.460 -0.996 0.000 1.138 77 W HN 0.308 nan 8.180 nan 0.000 0.515 78 Q N -0.440 119.269 119.800 -0.153 0.000 2.050 78 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 78 Q C 2.142 177.918 176.000 -0.373 0.000 0.980 78 Q CA 2.391 58.036 55.803 -0.263 0.000 0.840 78 Q CB -0.719 27.973 28.738 -0.078 0.000 0.898 78 Q HN 0.210 nan 8.270 nan 0.000 0.424 79 V N 1.240 120.999 119.914 -0.259 0.000 2.261 79 V HA -0.284 3.836 4.120 0.001 0.000 0.246 79 V C 2.262 178.166 176.094 -0.316 0.000 1.047 79 V CA 1.681 63.825 62.300 -0.260 0.000 1.015 79 V CB -0.668 31.122 31.823 -0.055 0.000 0.642 79 V HN 0.356 nan 8.190 nan 0.000 0.446 80 L N 0.749 121.826 121.223 -0.243 0.000 2.013 80 L HA -0.202 4.138 4.340 0.001 0.000 0.212 80 L C 2.633 179.308 176.870 -0.326 0.000 1.073 80 L CA 2.228 56.945 54.840 -0.206 0.000 0.753 80 L CB -1.252 40.716 42.059 -0.153 0.000 0.890 80 L HN 0.594 nan 8.230 nan 0.000 0.432 81 T N -4.933 109.284 114.554 -0.561 0.000 3.163 81 T HA -0.074 4.277 4.350 0.001 0.000 0.260 81 T C 1.167 175.606 174.700 -0.436 0.000 1.156 81 T CA 0.718 62.475 62.100 -0.570 0.000 1.072 81 T CB -0.153 68.146 68.868 -0.950 0.000 0.937 81 T HN 0.202 nan 8.240 nan 0.000 0.528 82 D N 0.251 120.357 120.400 -0.490 0.000 2.259 82 D HA 0.115 4.755 4.640 0.001 0.000 0.216 82 D C 0.914 177.010 176.300 -0.340 0.000 0.961 82 D CA 0.802 54.483 54.000 -0.532 0.000 0.878 82 D CB 0.032 40.261 40.800 -0.951 0.000 1.009 82 D HN 0.477 nan 8.370 nan 0.000 0.490 83 Y N -0.337 119.900 120.300 -0.105 0.000 2.430 83 Y HA 0.295 4.845 4.550 0.000 0.000 0.248 83 Y C 0.457 176.319 175.900 -0.062 0.000 1.108 83 Y CA -0.332 57.726 58.100 -0.071 0.000 1.264 83 Y CB 0.670 39.097 38.460 -0.056 0.000 1.172 83 Y HN -0.299 nan 8.280 nan 0.000 0.520 84 V N 2.153 122.090 119.914 0.038 0.000 2.257 84 V HA 0.241 4.361 4.120 0.001 0.000 0.269 84 V C 0.628 176.711 176.094 -0.018 0.000 1.040 84 V CA -0.762 61.547 62.300 0.015 0.000 0.813 84 V CB 1.151 32.981 31.823 0.012 0.000 1.065 84 V HN 0.045 nan 8.190 nan 0.000 0.457 85 K N 3.191 123.588 120.400 -0.005 0.000 2.044 85 K HA 0.138 4.459 4.320 0.001 0.000 0.204 85 K C -1.250 175.346 176.600 -0.006 0.000 1.049 85 K CA 0.461 56.740 56.287 -0.015 0.000 0.945 85 K CB -1.128 31.367 32.500 -0.007 0.000 0.724 85 K HN 0.472 nan 8.250 nan 0.000 0.440 86 P HA -0.034 nan 4.420 nan 0.000 0.263 86 P C 0.799 178.106 177.300 0.012 0.000 1.195 86 P CA 0.047 63.152 63.100 0.008 0.000 0.762 86 P CB 0.404 32.111 31.700 0.011 0.000 0.799 87 L N 4.755 125.987 121.223 0.015 0.000 2.012 87 L HA -0.215 4.126 4.340 0.001 0.000 0.210 87 L C 2.170 179.059 176.870 0.031 0.000 1.073 87 L CA 2.498 57.353 54.840 0.025 0.000 0.748 87 L CB -1.253 40.822 42.059 0.027 0.000 0.891 87 L HN 0.451 nan 8.230 nan 0.000 0.431 88 A N -0.718 122.118 122.820 0.027 0.000 1.877 88 A HA -0.218 4.102 4.320 0.001 0.000 0.216 88 A C 2.234 179.836 177.584 0.030 0.000 1.186 88 A CA 1.964 54.017 52.037 0.028 0.000 0.620 88 A CB -1.114 17.899 19.000 0.021 0.000 0.822 88 A HN 0.500 nan 8.150 nan 0.000 0.443 89 L N -0.354 120.885 121.223 0.026 0.000 2.131 89 L HA -0.080 4.261 4.340 0.001 0.000 0.210 89 L C 2.324 179.216 176.870 0.037 0.000 1.092 89 L CA 2.245 57.102 54.840 0.028 0.000 0.759 89 L CB -0.602 41.470 42.059 0.022 0.000 0.903 89 L HN 0.438 nan 8.230 nan 0.000 0.435 90 R N -0.834 119.689 120.500 0.037 0.000 2.062 90 R HA -0.064 4.277 4.340 0.001 0.000 0.229 90 R C 2.310 178.659 176.300 0.082 0.000 1.128 90 R CA 1.565 57.693 56.100 0.047 0.000 0.960 90 R CB -0.293 30.020 30.300 0.023 0.000 0.855 90 R HN 0.424 nan 8.270 nan 0.000 0.432 91 L N 0.248 121.520 121.223 0.081 0.000 2.042 91 L HA -0.231 4.109 4.340 0.001 0.000 0.210 91 L C 2.626 179.545 176.870 0.081 0.000 1.076 91 L CA 1.429 56.328 54.840 0.098 0.000 0.749 91 L CB -0.337 41.769 42.059 0.078 0.000 0.893 91 L HN 0.337 nan 8.230 nan 0.000 0.432 92 M N -0.630 119.005 119.600 0.058 0.000 2.086 92 M HA -0.244 4.236 4.480 0.001 0.000 0.261 92 M C 2.303 178.636 176.300 0.055 0.000 1.067 92 M CA 1.817 57.144 55.300 0.045 0.000 1.116 92 M CB -0.370 32.250 32.600 0.033 0.000 1.348 92 M HN 0.240 nan 8.290 nan 0.000 0.407 93 L N -0.473 120.792 121.223 0.069 0.000 2.141 93 L HA -0.227 4.113 4.340 0.001 0.000 0.209 93 L C 2.477 179.425 176.870 0.130 0.000 1.094 93 L CA 1.239 56.128 54.840 0.083 0.000 0.763 93 L CB -0.540 41.567 42.059 0.079 0.000 0.908 93 L HN 0.391 nan 8.230 nan 0.000 0.437 94 Q N -0.556 119.350 119.800 0.176 0.000 2.079 94 Q HA -0.225 4.116 4.340 0.001 0.000 0.200 94 Q C 2.193 178.254 176.000 0.103 0.000 0.974 94 Q CA 1.237 57.212 55.803 0.286 0.000 0.840 94 Q CB -0.172 28.814 28.738 0.412 0.000 0.898 94 Q HN 0.296 nan 8.270 nan 0.000 0.430 95 L N 0.212 121.462 121.223 0.045 0.000 1.990 95 L HA -0.203 4.137 4.340 0.001 0.000 0.213 95 L C 2.114 178.965 176.870 -0.031 0.000 1.072 95 L CA 1.675 56.502 54.840 -0.023 0.000 0.755 95 L CB -0.805 41.249 42.059 -0.007 0.000 0.889 95 L HN 0.028 nan 8.230 nan 0.000 0.432 96 V N -0.037 119.878 119.914 0.002 0.000 2.233 96 V HA -0.357 3.764 4.120 0.001 0.000 0.247 96 V C 2.547 178.627 176.094 -0.023 0.000 1.050 96 V CA 2.425 64.720 62.300 -0.008 0.000 1.010 96 V CB -0.549 31.282 31.823 0.013 0.000 0.637 96 V HN 0.468 nan 8.190 nan 0.000 0.444 97 I N -0.475 120.113 120.570 0.030 0.000 2.208 97 I HA -0.242 3.929 4.170 0.001 0.000 0.245 97 I C 2.344 178.443 176.117 -0.030 0.000 1.097 97 I CA 1.337 62.666 61.300 0.049 0.000 1.363 97 I CB -0.418 37.706 38.000 0.208 0.000 1.051 97 I HN 0.153 nan 8.210 nan 0.000 0.413 98 V N 0.130 119.976 119.914 -0.112 0.000 2.307 98 V HA -0.222 3.898 4.120 0.001 0.000 0.245 98 V C 2.417 178.386 176.094 -0.208 0.000 1.045 98 V CA 1.510 63.647 62.300 -0.272 0.000 1.024 98 V CB -0.325 31.191 31.823 -0.512 0.000 0.651 98 V HN 0.226 nan 8.190 nan 0.000 0.449 99 V N 0.428 120.244 119.914 -0.163 0.000 2.332 99 V HA -0.297 3.823 4.120 0.001 0.000 0.248 99 V C 2.717 178.708 176.094 -0.172 0.000 1.055 99 V CA 2.105 64.322 62.300 -0.138 0.000 1.038 99 V CB -1.207 30.558 31.823 -0.096 0.000 0.651 99 V HN 0.566 nan 8.190 nan 0.000 0.450 100 A N -0.250 122.441 122.820 -0.214 0.000 1.883 100 A HA -0.196 4.124 4.320 0.001 0.000 0.217 100 A C 2.223 179.403 177.584 -0.673 0.000 1.186 100 A CA 2.008 53.816 52.037 -0.382 0.000 0.624 100 A CB -0.616 18.166 19.000 -0.364 0.000 0.822 100 A HN 0.498 nan 8.150 nan 0.000 0.444 101 L N -0.589 120.330 121.223 -0.507 0.000 2.083 101 L HA -0.169 4.171 4.340 0.001 0.000 0.209 101 L C 2.511 179.273 176.870 -0.181 0.000 1.083 101 L CA 1.013 55.619 54.840 -0.390 0.000 0.752 101 L CB -0.419 41.568 42.059 -0.120 0.000 0.899 101 L HN 0.269 nan 8.230 nan 0.000 0.433 102 V N -1.151 118.668 119.914 -0.159 0.000 2.323 102 V HA -0.216 3.905 4.120 0.001 0.000 0.244 102 V C 2.408 178.481 176.094 -0.034 0.000 1.041 102 V CA 1.255 63.500 62.300 -0.093 0.000 1.025 102 V CB -0.085 31.679 31.823 -0.099 0.000 0.656 102 V HN 0.155 nan 8.190 nan 0.000 0.451 103 V N -0.554 119.334 119.914 -0.045 0.000 2.250 103 V HA -0.336 3.785 4.120 0.001 0.000 0.250 103 V C 2.315 178.544 176.094 0.225 0.000 1.060 103 V CA 2.347 64.679 62.300 0.054 0.000 1.030 103 V CB -0.855 30.978 31.823 0.018 0.000 0.643 103 V HN 0.475 nan 8.190 nan 0.000 0.445 104 Y N 0.175 120.504 120.300 0.047 0.000 2.040 104 Y HA -0.263 4.287 4.550 0.001 0.000 0.275 104 Y C 2.608 178.543 175.900 0.058 0.000 1.171 104 Y CA 1.464 59.608 58.100 0.074 0.000 1.123 104 Y CB -1.539 36.947 38.460 0.043 0.000 0.963 104 Y HN 0.107 nan 8.280 nan 0.000 0.493 105 V N 0.237 120.242 119.914 0.153 0.000 2.332 105 V HA -0.306 3.814 4.120 0.001 0.000 0.248 105 V C 2.415 178.583 176.094 0.124 0.000 1.055 105 V CA 1.913 64.210 62.300 -0.005 0.000 1.038 105 V CB -0.793 30.895 31.823 -0.225 0.000 0.651 105 V HN 0.329 nan 8.190 nan 0.000 0.450 106 I N -1.218 119.439 120.570 0.144 0.000 2.163 106 I HA -0.247 3.924 4.170 0.001 0.000 0.240 106 I C 2.473 178.720 176.117 0.216 0.000 1.081 106 I CA 1.941 63.344 61.300 0.171 0.000 1.353 106 I CB -0.522 37.529 38.000 0.085 0.000 1.054 106 I HN 0.323 nan 8.210 nan 0.000 0.407 107 Y N 2.112 122.470 120.300 0.097 0.000 2.207 107 Y HA -0.215 4.335 4.550 0.001 0.000 0.287 107 Y C 2.349 178.288 175.900 0.066 0.000 1.156 107 Y CA 1.418 59.566 58.100 0.080 0.000 1.182 107 Y CB -0.850 37.657 38.460 0.080 0.000 0.979 107 Y HN 0.097 nan 8.280 nan 0.000 0.521 108 G N -0.854 107.948 108.800 0.004 0.000 2.418 108 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 108 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 108 G C 1.666 176.481 174.900 -0.142 0.000 1.158 108 G CA 0.871 45.895 45.100 -0.126 0.000 0.771 108 G HN 0.468 nan 8.290 nan 0.000 0.545 109 F N 0.182 120.065 119.950 -0.110 0.000 2.202 109 F HA -0.075 4.452 4.527 0.001 0.000 0.301 109 F C 2.771 178.510 175.800 -0.102 0.000 1.082 109 F CA 0.851 58.801 58.000 -0.083 0.000 1.313 109 F CB 0.116 39.086 39.000 -0.051 0.000 1.024 109 F HN 0.009 nan 8.300 nan 0.000 0.495 110 V N -1.519 118.432 119.914 0.061 0.000 2.535 110 V HA -0.167 3.953 4.120 0.001 0.000 0.246 110 V C 2.094 178.113 176.094 -0.125 0.000 1.045 110 V CA 0.953 63.245 62.300 -0.014 0.000 1.058 110 V CB 0.014 31.832 31.823 -0.009 0.000 0.689 110 V HN 0.080 nan 8.190 nan 0.000 0.461 111 V N 0.661 120.397 119.914 -0.297 0.000 2.343 111 V HA -0.190 3.930 4.120 0.001 0.000 0.247 111 V C 2.465 178.446 176.094 -0.187 0.000 1.051 111 V CA 2.362 64.476 62.300 -0.310 0.000 1.036 111 V CB -0.018 31.515 31.823 -0.483 0.000 0.654 111 V HN 0.571 nan 8.190 nan 0.000 0.451 112 V N -3.214 116.607 119.914 -0.155 0.000 2.500 112 V HA -0.003 4.118 4.120 0.001 0.000 0.243 112 V C 2.487 178.546 176.094 -0.058 0.000 1.039 112 V CA 1.598 63.831 62.300 -0.112 0.000 1.053 112 V CB -1.391 30.361 31.823 -0.118 0.000 0.695 112 V HN 0.546 nan 8.190 nan 0.000 0.463 113 W N 1.026 122.315 121.300 -0.017 0.000 2.480 113 W HA 0.257 4.917 4.660 0.001 0.000 0.257 113 W C 2.018 178.542 176.519 0.009 0.000 1.235 113 W CA 0.586 57.947 57.345 0.027 0.000 1.218 113 W CB -1.160 28.360 29.460 0.100 0.000 1.131 113 W HN 0.625 nan 8.180 nan 0.000 0.606 114 G N -0.140 108.652 108.800 -0.013 0.000 3.448 114 G HA2 0.381 4.341 3.960 0.001 0.000 0.261 114 G HA3 0.381 4.341 3.960 0.001 0.000 0.261 114 G C 0.079 174.975 174.900 -0.007 0.000 1.173 114 G CA 0.604 45.699 45.100 -0.008 0.000 0.835 114 G HN 0.282 nan 8.290 nan 0.000 0.534 115 V N 0.000 119.906 119.914 -0.014 0.000 2.409 115 V HA 0.000 4.120 4.120 0.001 0.000 0.244 115 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 115 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556