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 2vlg_1_B DATA FIRST_RESID 15 DATA SEQUENCE TDIHAVLASN GRIIYISANS KLHLGYLQGE MIGSFLKTFL HEEDQFLVES DATA SEQUENCE YFYNEHHLMP CTFRFIKKDH TIVWVEAAVE IVTXXXXXXX REIILKMKVL 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.674 174.700 -0.044 0.000 1.109 15 T CA 0.000 62.112 62.100 0.020 0.000 1.349 15 T CB 0.000 68.905 68.868 0.062 0.000 0.612 16 D N 0.301 120.648 120.400 -0.087 0.000 2.313 16 D HA 0.513 5.153 4.640 0.001 0.000 0.247 16 D C -0.046 176.052 176.300 -0.337 0.000 1.094 16 D CA -0.210 53.643 54.000 -0.246 0.000 0.925 16 D CB 0.972 41.569 40.800 -0.338 0.000 1.188 16 D HN 0.530 nan 8.370 nan 0.000 0.430 17 I N 1.996 122.366 120.570 -0.333 0.000 2.365 17 I HA 0.078 4.248 4.170 0.001 0.000 0.291 17 I C 0.438 176.319 176.117 -0.393 0.000 1.004 17 I CA -0.411 60.731 61.300 -0.262 0.000 1.311 17 I CB 0.722 38.618 38.000 -0.173 0.000 1.401 17 I HN 0.087 nan 8.210 nan 0.000 0.491 18 H N 5.233 124.311 119.070 0.014 0.000 2.457 18 H HA 0.780 5.336 4.556 0.001 0.000 0.335 18 H C -0.538 174.816 175.328 0.043 0.000 1.115 18 H CA -0.720 55.365 56.048 0.063 0.000 1.219 18 H CB 1.911 31.761 29.762 0.148 0.000 1.471 18 H HN 0.694 nan 8.280 nan 0.000 0.491 19 A N 2.507 125.416 122.820 0.148 0.000 2.539 19 A HA 0.604 4.924 4.320 0.001 0.000 0.296 19 A C -1.119 176.539 177.584 0.123 0.000 1.073 19 A CA -0.621 51.463 52.037 0.079 0.000 0.700 19 A CB 1.670 20.652 19.000 -0.031 0.000 1.296 19 A HN 0.395 nan 8.150 nan 0.000 0.405 20 V N 1.990 121.988 119.914 0.141 0.000 2.531 20 V HA 0.496 4.616 4.120 0.001 0.000 0.301 20 V C -0.580 175.546 176.094 0.054 0.000 1.034 20 V CA -0.268 62.093 62.300 0.101 0.000 0.865 20 V CB 1.293 33.199 31.823 0.139 0.000 0.995 20 V HN 0.748 nan 8.190 nan 0.000 0.424 21 L N 3.599 124.831 121.223 0.014 0.000 2.334 21 L HA 0.849 5.189 4.340 0.001 0.000 0.273 21 L C 0.637 177.537 176.870 0.049 0.000 1.013 21 L CA -0.645 54.210 54.840 0.025 0.000 0.816 21 L CB 1.830 43.882 42.059 -0.011 0.000 1.278 21 L HN 0.728 nan 8.230 nan 0.000 0.431 22 A N 1.001 123.863 122.820 0.070 0.000 2.327 22 A HA 0.265 4.585 4.320 0.001 0.000 0.255 22 A C 1.279 178.926 177.584 0.105 0.000 1.099 22 A CA 0.302 52.388 52.037 0.081 0.000 0.801 22 A CB 0.361 19.412 19.000 0.084 0.000 1.062 22 A HN 0.917 nan 8.150 nan 0.000 0.496 23 S N 0.306 116.069 115.700 0.106 0.000 2.440 23 S HA -0.191 4.279 4.470 0.001 0.000 0.238 23 S C 1.040 175.725 174.600 0.141 0.000 1.010 23 S CA 1.442 59.719 58.200 0.129 0.000 0.972 23 S CB -0.583 62.689 63.200 0.120 0.000 0.774 23 S HN 0.913 nan 8.310 nan 0.000 0.501 24 N N 1.063 119.854 118.700 0.152 0.000 2.322 24 N HA 0.225 4.965 4.740 0.001 0.000 0.194 24 N C 1.212 176.842 175.510 0.199 0.000 1.126 24 N CA 0.630 53.773 53.050 0.156 0.000 0.845 24 N CB -0.460 38.159 38.487 0.220 0.000 0.976 24 N HN 0.634 nan 8.380 nan 0.000 0.475 25 G N 0.453 109.382 108.800 0.216 0.000 2.159 25 G HA2 -0.355 3.605 3.960 0.001 0.000 0.256 25 G HA3 -0.355 3.605 3.960 0.001 0.000 0.256 25 G C 0.011 175.134 174.900 0.372 0.000 0.977 25 G CA 0.118 45.359 45.100 0.235 0.000 0.652 25 G HN 0.667 nan 8.290 nan 0.000 0.531 26 R N 0.411 121.135 120.500 0.374 0.000 2.522 26 R HA 0.357 4.698 4.340 0.001 0.000 0.284 26 R C 0.568 176.901 176.300 0.054 0.000 1.032 26 R CA -0.268 55.878 56.100 0.078 0.000 1.049 26 R CB 0.020 30.270 30.300 -0.083 0.000 0.956 26 R HN 0.299 nan 8.270 nan 0.000 0.422 27 I N 7.024 127.606 120.570 0.020 0.000 2.347 27 I HA -0.032 4.138 4.170 0.001 0.000 0.294 27 I C 1.281 177.403 176.117 0.009 0.000 1.090 27 I CA 0.034 61.344 61.300 0.017 0.000 1.314 27 I CB 0.814 38.812 38.000 -0.005 0.000 1.423 27 I HN 0.743 nan 8.210 nan 0.000 0.503 28 I N 6.301 126.898 120.570 0.044 0.000 2.480 28 I HA -0.095 4.076 4.170 0.001 0.000 0.251 28 I C 0.203 176.408 176.117 0.146 0.000 1.124 28 I CA 0.859 62.202 61.300 0.071 0.000 1.444 28 I CB 0.119 38.165 38.000 0.076 0.000 1.098 28 I HN 0.510 nan 8.210 nan 0.000 0.428 29 Y N 0.087 120.379 120.300 -0.013 0.000 2.552 29 Y HA 0.653 5.203 4.550 0.001 0.000 0.337 29 Y C -1.586 174.308 175.900 -0.010 0.000 1.094 29 Y CA -1.359 56.736 58.100 -0.009 0.000 1.028 29 Y CB 1.754 40.213 38.460 -0.002 0.000 1.321 29 Y HN -0.142 nan 8.280 nan 0.000 0.456 30 I N 4.065 124.099 120.570 -0.893 0.000 2.827 30 I HA 0.496 4.666 4.170 0.001 0.000 0.298 30 I C -0.844 174.677 176.117 -0.993 0.000 1.235 30 I CA -0.595 60.267 61.300 -0.731 0.000 1.021 30 I CB 2.103 39.898 38.000 -0.340 0.000 1.259 30 I HN 0.814 nan 8.210 nan 0.000 0.427 31 S N 4.893 120.275 115.700 -0.531 0.000 2.600 31 S HA 0.379 4.849 4.470 0.001 0.000 0.265 31 S C 1.127 175.635 174.600 -0.153 0.000 1.325 31 S CA 0.029 58.090 58.200 -0.232 0.000 1.002 31 S CB 1.569 64.827 63.200 0.097 0.000 0.921 31 S HN 0.811 nan 8.310 nan 0.000 0.554 32 A N 1.639 124.424 122.820 -0.059 0.000 2.067 32 A HA -0.109 4.211 4.320 0.001 0.000 0.219 32 A C 1.841 179.389 177.584 -0.059 0.000 1.158 32 A CA 1.358 53.364 52.037 -0.052 0.000 0.661 32 A CB -1.167 17.826 19.000 -0.013 0.000 0.801 32 A HN 0.963 nan 8.150 nan 0.000 0.452 33 N N 0.980 119.655 118.700 -0.042 0.000 2.575 33 N HA -0.108 4.633 4.740 0.001 0.000 0.192 33 N C 1.224 176.687 175.510 -0.077 0.000 1.200 33 N CA 1.342 54.349 53.050 -0.071 0.000 0.897 33 N CB -0.989 37.496 38.487 -0.003 0.000 0.990 33 N HN 0.493 nan 8.380 nan 0.000 0.449 34 S N 0.356 116.007 115.700 -0.082 0.000 2.370 34 S HA -0.232 4.238 4.470 0.001 0.000 0.226 34 S C 1.853 176.403 174.600 -0.083 0.000 1.033 34 S CA 1.053 59.195 58.200 -0.097 0.000 1.011 34 S CB -0.377 62.752 63.200 -0.118 0.000 0.852 34 S HN 0.243 nan 8.310 nan 0.000 0.457 35 K N 1.565 121.918 120.400 -0.079 0.000 2.009 35 K HA -0.026 4.294 4.320 0.001 0.000 0.210 35 K C 2.056 178.576 176.600 -0.133 0.000 1.049 35 K CA 1.539 57.779 56.287 -0.079 0.000 0.929 35 K CB -1.211 31.249 32.500 -0.067 0.000 0.714 35 K HN 0.364 nan 8.250 nan 0.000 0.440 36 L N 0.586 121.683 121.223 -0.210 0.000 2.013 36 L HA -0.221 4.120 4.340 0.001 0.000 0.212 36 L C 2.016 178.681 176.870 -0.342 0.000 1.073 36 L CA 2.097 56.734 54.840 -0.338 0.000 0.753 36 L CB -0.657 41.069 42.059 -0.556 0.000 0.890 36 L HN 0.435 nan 8.230 nan 0.000 0.432 37 H N -1.850 117.152 119.070 -0.113 0.000 2.604 37 H HA 0.261 4.818 4.556 0.001 0.000 0.273 37 H C 1.876 177.096 175.328 -0.180 0.000 0.971 37 H CA 1.148 57.111 56.048 -0.142 0.000 1.249 37 H CB 0.410 30.069 29.762 -0.172 0.000 1.449 37 H HN 0.351 nan 8.280 nan 0.000 0.512 38 L N -1.258 119.911 121.223 -0.090 0.000 2.701 38 L HA 0.308 4.649 4.340 0.001 0.000 0.238 38 L C 1.434 178.300 176.870 -0.006 0.000 1.106 38 L CA 0.536 55.291 54.840 -0.141 0.000 0.898 38 L CB 0.848 42.678 42.059 -0.381 0.000 1.188 38 L HN 0.319 nan 8.230 nan 0.000 0.508 39 G N -0.324 108.423 108.800 -0.088 0.000 2.176 39 G HA2 -0.308 3.652 3.960 0.001 0.000 0.253 39 G HA3 -0.308 3.652 3.960 0.001 0.000 0.253 39 G C -0.196 174.535 174.900 -0.280 0.000 0.979 39 G CA -0.185 44.799 45.100 -0.194 0.000 0.641 39 G HN 0.235 nan 8.290 nan 0.000 0.530 40 Y N 0.135 120.430 120.300 -0.009 0.000 2.377 40 Y HA 0.675 5.225 4.550 0.001 0.000 0.339 40 Y C 1.103 176.973 175.900 -0.050 0.000 1.011 40 Y CA -1.087 57.010 58.100 -0.005 0.000 1.093 40 Y CB 1.165 39.626 38.460 0.001 0.000 1.201 40 Y HN 0.142 nan 8.280 nan 0.000 0.455 41 L N 2.839 124.140 121.223 0.129 0.000 2.473 41 L HA 0.048 4.388 4.340 0.001 0.000 0.268 41 L C 1.417 178.302 176.870 0.025 0.000 1.215 41 L CA 0.093 54.962 54.840 0.049 0.000 0.823 41 L CB 0.527 42.610 42.059 0.041 0.000 1.099 41 L HN 0.748 nan 8.230 nan 0.000 0.483 42 Q N 1.713 121.494 119.800 -0.031 0.000 2.135 42 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 42 Q C 1.999 177.968 176.000 -0.053 0.000 0.981 42 Q CA 1.681 57.435 55.803 -0.082 0.000 0.856 42 Q CB -0.287 28.387 28.738 -0.107 0.000 0.902 42 Q HN 1.007 nan 8.270 nan 0.000 0.425 43 G N 0.705 109.498 108.800 -0.012 0.000 2.470 43 G HA2 -0.256 3.704 3.960 0.001 0.000 0.220 43 G HA3 -0.256 3.704 3.960 0.001 0.000 0.220 43 G C 0.979 175.893 174.900 0.024 0.000 1.121 43 G CA 0.624 45.728 45.100 0.007 0.000 0.766 43 G HN 0.350 nan 8.290 nan 0.000 0.553 44 E N -0.699 119.531 120.200 0.051 0.000 2.371 44 E HA 0.150 4.500 4.350 0.001 0.000 0.194 44 E C 2.345 178.967 176.600 0.037 0.000 1.012 44 E CA 0.277 56.735 56.400 0.097 0.000 0.860 44 E CB 0.048 29.898 29.700 0.250 0.000 0.811 44 E HN 0.454 nan 8.360 nan 0.000 0.502 45 M N 0.039 119.601 119.600 -0.063 0.000 2.691 45 M HA 0.160 4.640 4.480 0.001 0.000 0.261 45 M C 0.727 176.994 176.300 -0.054 0.000 1.227 45 M CA 0.124 55.326 55.300 -0.164 0.000 1.197 45 M CB 0.465 32.823 32.600 -0.403 0.000 1.294 45 M HN -0.055 nan 8.290 nan 0.000 0.508 46 I N 1.363 121.897 120.570 -0.061 0.000 2.683 46 I HA -0.036 4.134 4.170 0.001 0.000 0.286 46 I C 1.293 177.392 176.117 -0.029 0.000 1.175 46 I CA 0.929 62.204 61.300 -0.041 0.000 1.429 46 I CB 0.323 38.306 38.000 -0.029 0.000 1.371 46 I HN 0.672 nan 8.210 nan 0.000 0.569 47 G N 3.629 112.399 108.800 -0.050 0.000 2.234 47 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 47 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 47 G C 0.370 175.168 174.900 -0.169 0.000 0.997 47 G CA 0.027 45.069 45.100 -0.096 0.000 0.623 47 G HN 0.552 nan 8.290 nan 0.000 0.514 48 S N 0.318 115.966 115.700 -0.087 0.000 2.646 48 S HA 0.748 5.219 4.470 0.001 0.000 0.276 48 S C -0.156 174.410 174.600 -0.056 0.000 1.222 48 S CA -0.538 57.614 58.200 -0.080 0.000 1.014 48 S CB 0.700 63.983 63.200 0.137 0.000 0.991 48 S HN 0.269 nan 8.310 nan 0.000 0.533 49 F N 1.860 121.842 119.950 0.054 0.000 2.429 49 F HA 0.214 4.742 4.527 0.000 0.000 0.348 49 F C 1.178 177.058 175.800 0.134 0.000 1.109 49 F CA -0.612 57.420 58.000 0.053 0.000 1.232 49 F CB 0.362 39.360 39.000 -0.003 0.000 1.157 49 F HN 0.413 nan 8.300 nan 0.000 0.564 50 L N 3.170 124.598 121.223 0.341 0.000 2.079 50 L HA -0.185 4.156 4.340 0.001 0.000 0.210 50 L C 2.389 179.407 176.870 0.248 0.000 1.081 50 L CA 1.820 56.851 54.840 0.318 0.000 0.752 50 L CB -0.812 41.344 42.059 0.162 0.000 0.896 50 L HN 0.706 nan 8.230 nan 0.000 0.433 51 K N -1.205 119.272 120.400 0.130 0.000 2.107 51 K HA -0.249 4.072 4.320 0.001 0.000 0.211 51 K C 1.781 178.352 176.600 -0.048 0.000 1.049 51 K CA 2.155 58.453 56.287 0.018 0.000 0.927 51 K CB -0.271 32.211 32.500 -0.030 0.000 0.714 51 K HN 0.455 nan 8.250 nan 0.000 0.452 52 T N 0.124 114.611 114.554 -0.111 0.000 2.897 52 T HA -0.119 4.231 4.350 0.001 0.000 0.271 52 T C 1.045 175.418 174.700 -0.544 0.000 1.084 52 T CA 1.221 63.100 62.100 -0.369 0.000 1.123 52 T CB -0.166 68.374 68.868 -0.547 0.000 0.865 52 T HN 0.201 nan 8.240 nan 0.000 0.496 53 F N 0.306 120.120 119.950 -0.226 0.000 2.695 53 F HA 0.407 4.934 4.527 0.001 0.000 0.303 53 F C 0.635 176.110 175.800 -0.543 0.000 1.091 53 F CA -0.317 57.394 58.000 -0.481 0.000 1.300 53 F CB -0.012 38.548 39.000 -0.733 0.000 1.071 53 F HN 0.012 nan 8.300 nan 0.000 0.578 54 L N -0.101 121.043 121.223 -0.131 0.000 2.334 54 L HA 0.271 4.612 4.340 0.001 0.000 0.275 54 L C 0.582 177.449 176.870 -0.005 0.000 1.036 54 L CA -0.932 53.888 54.840 -0.032 0.000 0.807 54 L CB 0.686 42.760 42.059 0.024 0.000 1.231 54 L HN 0.032 nan 8.230 nan 0.000 0.438 55 H N 2.752 121.797 119.070 -0.042 0.000 3.001 55 H HA -0.094 4.462 4.556 0.001 0.000 0.334 55 H C 0.771 176.085 175.328 -0.023 0.000 1.034 55 H CA 0.787 56.807 56.048 -0.047 0.000 1.420 55 H CB 0.995 30.710 29.762 -0.077 0.000 1.405 55 H HN 0.739 nan 8.280 nan 0.000 0.593 56 E N 3.311 123.392 120.200 -0.199 0.000 2.160 56 E HA -0.189 4.161 4.350 0.001 0.000 0.195 56 E C 1.138 177.818 176.600 0.133 0.000 0.991 56 E CA 1.153 57.528 56.400 -0.042 0.000 0.810 56 E CB 0.190 29.815 29.700 -0.125 0.000 0.742 56 E HN 0.756 nan 8.360 nan 0.000 0.466 57 E N -0.237 120.191 120.200 0.380 0.000 2.418 57 E HA -0.126 4.225 4.350 0.001 0.000 0.197 57 E C 0.698 177.418 176.600 0.200 0.000 1.026 57 E CA 0.642 57.205 56.400 0.272 0.000 0.862 57 E CB 0.212 30.069 29.700 0.262 0.000 0.799 57 E HN 0.236 nan 8.360 nan 0.000 0.518 58 D N -0.491 120.028 120.400 0.198 0.000 2.441 58 D HA 0.021 4.661 4.640 0.001 0.000 0.210 58 D C 1.403 177.761 176.300 0.098 0.000 1.102 58 D CA 0.108 54.199 54.000 0.150 0.000 0.840 58 D CB 0.276 41.175 40.800 0.165 0.000 0.990 58 D HN 0.086 nan 8.370 nan 0.000 0.505 59 Q N -0.210 119.649 119.800 0.099 0.000 2.061 59 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 59 Q C 1.753 177.792 176.000 0.065 0.000 0.984 59 Q CA 1.145 56.979 55.803 0.051 0.000 0.846 59 Q CB -0.142 28.622 28.738 0.044 0.000 0.902 59 Q HN 0.247 nan 8.270 nan 0.000 0.421 60 F N 1.143 121.096 119.950 0.006 0.000 2.134 60 F HA -0.197 4.331 4.527 0.001 0.000 0.299 60 F C 1.969 177.790 175.800 0.036 0.000 1.097 60 F CA 1.002 59.009 58.000 0.012 0.000 1.264 60 F CB -0.320 38.687 39.000 0.012 0.000 1.001 60 F HN 0.062 nan 8.300 nan 0.000 0.479 61 L N -0.105 121.133 121.223 0.026 0.000 2.013 61 L HA -0.225 4.116 4.340 0.001 0.000 0.212 61 L C 2.105 178.914 176.870 -0.102 0.000 1.073 61 L CA 2.091 56.919 54.840 -0.019 0.000 0.753 61 L CB -0.982 41.130 42.059 0.089 0.000 0.890 61 L HN 0.047 nan 8.230 nan 0.000 0.432 62 V N -0.174 119.662 119.914 -0.130 0.000 2.379 62 V HA -0.253 3.867 4.120 0.001 0.000 0.245 62 V C 2.562 178.650 176.094 -0.010 0.000 1.044 62 V CA 1.927 64.128 62.300 -0.165 0.000 1.036 62 V CB -0.760 30.816 31.823 -0.412 0.000 0.664 62 V HN 0.649 nan 8.190 nan 0.000 0.453 63 E N 0.212 120.358 120.200 -0.089 0.000 2.051 63 E HA -0.262 4.089 4.350 0.001 0.000 0.192 63 E C 2.427 178.977 176.600 -0.083 0.000 0.991 63 E CA 1.655 58.022 56.400 -0.055 0.000 0.799 63 E CB -0.255 29.370 29.700 -0.124 0.000 0.748 63 E HN 0.487 nan 8.360 nan 0.000 0.449 64 S N -0.763 114.724 115.700 -0.354 0.000 2.359 64 S HA -0.244 4.226 4.470 0.001 0.000 0.224 64 S C 1.862 176.440 174.600 -0.037 0.000 1.035 64 S CA 1.519 59.528 58.200 -0.319 0.000 1.018 64 S CB -0.611 62.205 63.200 -0.640 0.000 0.876 64 S HN 0.575 nan 8.310 nan 0.000 0.448 65 Y N 0.443 120.644 120.300 -0.165 0.000 2.165 65 Y HA -0.130 4.420 4.550 0.001 0.000 0.286 65 Y C 1.633 177.453 175.900 -0.133 0.000 1.155 65 Y CA 2.063 60.051 58.100 -0.186 0.000 1.164 65 Y CB -0.382 37.835 38.460 -0.405 0.000 0.978 65 Y HN 0.355 nan 8.280 nan 0.000 0.513 66 F N -2.230 117.877 119.950 0.261 0.000 2.710 66 F HA -0.030 4.497 4.527 0.000 0.000 0.298 66 F C 1.806 177.695 175.800 0.149 0.000 1.137 66 F CA 0.489 58.611 58.000 0.203 0.000 1.444 66 F CB -0.695 38.412 39.000 0.179 0.000 1.111 66 F HN 0.123 nan 8.300 nan 0.000 0.580 67 Y N 0.560 120.934 120.300 0.124 0.000 2.365 67 Y HA 0.089 4.640 4.550 0.001 0.000 0.293 67 Y C 0.961 176.844 175.900 -0.028 0.000 1.119 67 Y CA 0.309 58.434 58.100 0.043 0.000 1.203 67 Y CB -0.301 38.161 38.460 0.004 0.000 1.026 67 Y HN -0.214 nan 8.280 nan 0.000 0.549 68 N N 1.581 120.260 118.700 -0.034 0.000 2.479 68 N HA -0.056 4.684 4.740 0.001 0.000 0.257 68 N C 0.923 176.160 175.510 -0.455 0.000 1.232 68 N CA 0.319 53.238 53.050 -0.218 0.000 0.920 68 N CB 0.633 38.992 38.487 -0.213 0.000 1.105 68 N HN 0.312 nan 8.380 nan 0.000 0.444 69 E N 0.305 120.184 120.200 -0.535 0.000 2.250 69 E HA -0.009 4.342 4.350 0.001 0.000 0.192 69 E C -0.201 175.896 176.600 -0.839 0.000 0.986 69 E CA 0.798 56.810 56.400 -0.647 0.000 0.849 69 E CB 0.076 29.390 29.700 -0.645 0.000 0.797 69 E HN 0.493 nan 8.360 nan 0.000 0.482 70 H N 0.619 119.335 119.070 -0.589 0.000 2.552 70 H HA 0.365 4.921 4.556 0.000 0.000 0.311 70 H C -0.302 174.657 175.328 -0.616 0.000 1.071 70 H CA 0.063 55.838 56.048 -0.454 0.000 1.307 70 H CB 0.462 30.079 29.762 -0.240 0.000 1.416 70 H HN 0.102 nan 8.280 nan 0.000 0.464 71 H N 1.280 120.324 119.070 -0.043 0.000 2.821 71 H HA 0.180 4.737 4.556 0.000 0.000 0.373 71 H C -0.062 175.269 175.328 0.005 0.000 1.165 71 H CA -0.687 55.306 56.048 -0.092 0.000 1.154 71 H CB 2.673 32.343 29.762 -0.154 0.000 1.765 71 H HN 0.377 nan 8.280 nan 0.000 0.549 72 L N 0.075 121.407 121.223 0.181 0.000 2.692 72 L HA 0.406 4.747 4.340 0.001 0.000 0.175 72 L C -0.294 176.659 176.870 0.139 0.000 1.112 72 L CA 0.507 55.425 54.840 0.129 0.000 0.908 72 L CB 0.435 42.543 42.059 0.082 0.000 1.672 72 L HN 0.547 nan 8.230 nan 0.000 0.500 73 M N 2.677 122.364 119.600 0.145 0.000 2.241 73 M HA 0.287 4.767 4.480 0.001 0.000 0.335 73 M C -1.978 174.428 176.300 0.176 0.000 1.122 73 M CA -1.651 53.727 55.300 0.128 0.000 1.164 73 M CB 0.406 33.066 32.600 0.101 0.000 1.459 73 M HN 0.112 nan 8.290 nan 0.000 0.461 74 P HA 0.055 nan 4.420 nan 0.000 0.274 74 P C -1.037 176.152 177.300 -0.186 0.000 1.260 74 P CA -0.537 62.562 63.100 -0.001 0.000 0.793 74 P CB 0.517 32.210 31.700 -0.012 0.000 1.048 75 C N 0.544 119.505 119.300 -0.565 0.000 2.307 75 C HA 0.469 4.929 4.460 0.001 0.000 0.340 75 C C 0.075 175.067 174.990 0.003 0.000 1.275 75 C CA 0.184 58.865 59.018 -0.562 0.000 1.811 75 C CB -0.819 26.254 27.740 -1.111 0.000 2.372 75 C HN 0.534 nan 8.230 nan 0.000 0.531 76 T N 6.869 121.494 114.554 0.118 0.000 2.779 76 T HA 0.729 5.079 4.350 0.001 0.000 0.280 76 T C -0.668 174.286 174.700 0.423 0.000 0.987 76 T CA -0.051 62.157 62.100 0.179 0.000 0.966 76 T CB 0.589 69.518 68.868 0.101 0.000 0.933 76 T HN 0.677 nan 8.240 nan 0.000 0.442 77 F N -0.259 119.853 119.950 0.270 0.000 2.779 77 F HA 0.728 5.255 4.527 0.000 0.000 0.316 77 F C -0.910 174.819 175.800 -0.119 0.000 1.164 77 F CA -1.784 56.291 58.000 0.126 0.000 0.924 77 F CB 1.314 40.354 39.000 0.067 0.000 1.348 77 F HN 0.176 nan 8.300 nan 0.000 0.467 78 R N 1.248 121.591 120.500 -0.262 0.000 2.265 78 R HA 0.493 4.833 4.340 0.001 0.000 0.319 78 R C -1.714 174.630 176.300 0.074 0.000 1.006 78 R CA -0.590 55.225 56.100 -0.476 0.000 0.880 78 R CB 1.420 31.256 30.300 -0.774 0.000 1.077 78 R HN 0.669 nan 8.270 nan 0.000 0.454 79 F N 3.893 123.812 119.950 -0.051 0.000 2.421 79 F HA 0.449 4.977 4.527 0.001 0.000 0.337 79 F C -0.284 175.579 175.800 0.105 0.000 1.105 79 F CA -0.819 57.260 58.000 0.132 0.000 1.049 79 F CB 0.850 39.907 39.000 0.095 0.000 1.139 79 F HN 0.361 nan 8.300 nan 0.000 0.479 80 I N 7.209 127.688 120.570 -0.152 0.000 2.297 80 I HA 0.189 4.359 4.170 0.001 0.000 0.291 80 I C -0.011 176.253 176.117 0.246 0.000 1.033 80 I CA -0.686 60.652 61.300 0.064 0.000 1.253 80 I CB 0.661 38.673 38.000 0.019 0.000 1.396 80 I HN 0.529 nan 8.210 nan 0.000 0.476 81 K N 5.220 125.833 120.400 0.356 0.000 2.286 81 K HA 0.007 4.327 4.320 0.001 0.000 0.256 81 K C 1.095 177.688 176.600 -0.012 0.000 0.999 81 K CA -0.335 56.123 56.287 0.285 0.000 0.908 81 K CB 0.936 33.509 32.500 0.121 0.000 0.981 81 K HN 0.485 nan 8.250 nan 0.000 0.500 82 K N 1.400 121.538 120.400 -0.438 0.000 2.152 82 K HA -0.184 4.137 4.320 0.001 0.000 0.206 82 K C 1.047 177.300 176.600 -0.579 0.000 1.048 82 K CA 2.101 57.963 56.287 -0.708 0.000 0.933 82 K CB -0.058 31.842 32.500 -1.000 0.000 0.721 82 K HN 0.633 nan 8.250 nan 0.000 0.447 83 D N -0.389 119.765 120.400 -0.411 0.000 2.338 83 D HA -0.157 4.483 4.640 0.001 0.000 0.239 83 D C -0.372 175.758 176.300 -0.283 0.000 1.095 83 D CA 0.413 54.189 54.000 -0.374 0.000 0.888 83 D CB -0.388 40.322 40.800 -0.151 0.000 0.899 83 D HN 0.349 nan 8.370 nan 0.000 0.525 84 H N -1.381 117.700 119.070 0.018 0.000 3.022 84 H HA -0.145 4.411 4.556 0.001 0.000 0.258 84 H C -0.004 175.344 175.328 0.033 0.000 1.212 84 H CA 1.107 57.172 56.048 0.028 0.000 1.126 84 H CB -2.784 26.986 29.762 0.013 0.000 1.267 84 H HN 0.542 nan 8.280 nan 0.000 0.345 85 T N -1.918 112.698 114.554 0.103 0.000 2.942 85 T HA 0.743 5.093 4.350 0.001 0.000 0.289 85 T C 0.621 175.377 174.700 0.093 0.000 1.044 85 T CA -0.965 61.189 62.100 0.090 0.000 1.023 85 T CB 2.613 71.520 68.868 0.065 0.000 1.123 85 T HN 0.178 nan 8.240 nan 0.000 0.512 86 I N 1.434 122.047 120.570 0.071 0.000 2.440 86 I HA 0.538 4.709 4.170 0.001 0.000 0.294 86 I C -0.251 175.882 176.117 0.028 0.000 0.995 86 I CA -0.888 60.430 61.300 0.030 0.000 1.306 86 I CB 1.687 39.653 38.000 -0.056 0.000 1.407 86 I HN 0.444 nan 8.210 nan 0.000 0.501 87 V N 6.601 126.537 119.914 0.037 0.000 2.680 87 V HA 0.425 4.545 4.120 0.001 0.000 0.309 87 V C -1.356 174.692 176.094 -0.077 0.000 1.052 87 V CA -0.498 61.817 62.300 0.025 0.000 0.908 87 V CB 1.841 33.695 31.823 0.051 0.000 1.001 87 V HN 0.654 nan 8.190 nan 0.000 0.431 88 W N 4.420 125.695 121.300 -0.041 0.000 2.272 88 W HA 0.634 5.294 4.660 0.000 0.000 0.318 88 W C -0.208 176.179 176.519 -0.220 0.000 1.255 88 W CA -0.069 57.205 57.345 -0.119 0.000 1.200 88 W CB 1.512 30.913 29.460 -0.099 0.000 1.170 88 W HN 0.433 nan 8.180 nan 0.000 0.549 89 V N 2.675 122.498 119.914 -0.153 0.000 2.914 89 V HA 0.437 4.557 4.120 0.001 0.000 0.314 89 V C -0.401 175.458 176.094 -0.392 0.000 1.084 89 V CA -1.338 60.721 62.300 -0.401 0.000 0.963 89 V CB 1.915 33.290 31.823 -0.747 0.000 1.025 89 V HN 0.529 nan 8.190 nan 0.000 0.432 90 E N 2.511 122.563 120.200 -0.246 0.000 2.222 90 E HA 0.864 5.215 4.350 0.001 0.000 0.267 90 E C -0.925 175.647 176.600 -0.045 0.000 0.884 90 E CA -0.863 55.457 56.400 -0.134 0.000 0.764 90 E CB 2.459 32.115 29.700 -0.073 0.000 1.169 90 E HN 0.839 nan 8.360 nan 0.000 0.413 91 A N 1.871 124.747 122.820 0.094 0.000 2.498 91 A HA 0.906 5.226 4.320 0.001 0.000 0.298 91 A C -1.288 176.398 177.584 0.170 0.000 1.075 91 A CA -0.285 51.887 52.037 0.224 0.000 0.714 91 A CB 1.937 21.268 19.000 0.552 0.000 1.299 91 A HN 0.922 nan 8.150 nan 0.000 0.407 92 A N 0.332 123.305 122.820 0.256 0.000 2.572 92 A HA 0.669 4.989 4.320 0.001 0.000 0.295 92 A C -0.679 177.113 177.584 0.347 0.000 1.072 92 A CA -0.503 51.682 52.037 0.246 0.000 0.691 92 A CB 0.812 19.896 19.000 0.141 0.000 1.291 92 A HN 1.523 nan 8.150 nan 0.000 0.404 93 V N 1.797 121.907 119.914 0.327 0.000 2.584 93 V HA -0.037 4.083 4.120 0.001 0.000 0.303 93 V C 1.482 177.686 176.094 0.184 0.000 1.035 93 V CA 1.474 63.938 62.300 0.274 0.000 1.172 93 V CB 0.719 32.685 31.823 0.238 0.000 0.896 93 V HN 1.133 nan 8.190 nan 0.000 0.486 94 E N 4.347 124.644 120.200 0.162 0.000 2.127 94 E HA 0.170 4.520 4.350 0.001 0.000 0.191 94 E C 0.188 176.853 176.600 0.108 0.000 0.964 94 E CA 0.374 56.857 56.400 0.139 0.000 0.832 94 E CB 0.406 30.209 29.700 0.171 0.000 0.790 94 E HN 0.704 nan 8.360 nan 0.000 0.465 95 I N 1.487 122.116 120.570 0.098 0.000 2.569 95 I HA 0.201 4.371 4.170 0.001 0.000 0.290 95 I C -0.866 175.292 176.117 0.070 0.000 1.088 95 I CA -1.064 60.276 61.300 0.068 0.000 1.047 95 I CB 2.394 40.421 38.000 0.045 0.000 1.237 95 I HN -0.206 nan 8.210 nan 0.000 0.421 96 V N 4.775 124.724 119.914 0.059 0.000 2.555 96 V HA 0.287 4.408 4.120 0.001 0.000 0.286 96 V C 0.690 176.803 176.094 0.033 0.000 1.044 96 V CA -0.092 62.240 62.300 0.052 0.000 1.026 96 V CB 0.927 32.773 31.823 0.038 0.000 0.981 96 V HN 0.915 nan 8.190 nan 0.000 0.480 106 E N 1.692 121.914 120.200 0.037 0.000 2.227 106 E HA 0.505 4.856 4.350 0.001 0.000 0.268 106 E C -0.268 176.360 176.600 0.045 0.000 0.990 106 E CA -0.707 55.718 56.400 0.043 0.000 0.856 106 E CB 1.332 31.052 29.700 0.033 0.000 1.159 106 E HN 0.205 nan 8.360 nan 0.000 0.401 107 I N 2.531 123.126 120.570 0.042 0.000 2.404 107 I HA 0.338 4.508 4.170 0.001 0.000 0.293 107 I C -0.426 175.699 176.117 0.014 0.000 0.992 107 I CA -0.449 60.874 61.300 0.038 0.000 1.149 107 I CB 1.092 39.103 38.000 0.018 0.000 1.315 107 I HN 0.480 nan 8.210 nan 0.000 0.446 108 I N 7.455 128.052 120.570 0.045 0.000 2.354 108 I HA 0.304 4.474 4.170 0.001 0.000 0.286 108 I C -0.473 175.690 176.117 0.076 0.000 1.007 108 I CA -0.658 60.678 61.300 0.060 0.000 1.167 108 I CB 1.238 39.279 38.000 0.068 0.000 1.320 108 I HN 0.363 nan 8.210 nan 0.000 0.458 109 L N 5.488 126.736 121.223 0.042 0.000 2.323 109 L HA 0.760 5.100 4.340 0.001 0.000 0.265 109 L C -0.777 176.146 176.870 0.088 0.000 1.012 109 L CA -0.646 54.231 54.840 0.062 0.000 0.820 109 L CB 1.565 43.543 42.059 -0.135 0.000 1.334 109 L HN 0.462 nan 8.230 nan 0.000 0.427 110 K N 2.134 122.590 120.400 0.094 0.000 2.259 110 K HA 0.876 5.196 4.320 0.001 0.000 0.249 110 K C -1.046 175.547 176.600 -0.011 0.000 0.942 110 K CA -0.782 55.496 56.287 -0.015 0.000 0.816 110 K CB 2.231 34.726 32.500 -0.008 0.000 1.155 110 K HN 0.966 nan 8.250 nan 0.000 0.428 111 M N -0.062 119.479 119.600 -0.099 0.000 2.569 111 M HA 0.552 5.032 4.480 0.001 0.000 0.279 111 M C -1.908 174.291 176.300 -0.169 0.000 1.253 111 M CA -0.942 54.313 55.300 -0.074 0.000 0.867 111 M CB 2.660 35.257 32.600 -0.004 0.000 1.727 111 M HN 0.747 nan 8.290 nan 0.000 0.467 112 K N 0.352 120.643 120.400 -0.180 0.000 2.546 112 K HA 0.689 5.010 4.320 0.001 0.000 0.264 112 K C -1.692 174.762 176.600 -0.244 0.000 0.937 112 K CA -1.027 55.112 56.287 -0.247 0.000 0.833 112 K CB 2.319 34.702 32.500 -0.195 0.000 1.378 112 K HN 0.512 nan 8.250 nan 0.000 0.432 113 V N 3.941 123.672 119.914 -0.306 0.000 2.655 113 V HA 0.061 4.182 4.120 0.001 0.000 0.300 113 V C 0.654 176.670 176.094 -0.129 0.000 1.044 113 V CA -0.204 61.970 62.300 -0.211 0.000 1.095 113 V CB 0.297 31.985 31.823 -0.225 0.000 0.952 113 V HN 0.587 nan 8.190 nan 0.000 0.485 114 L N 0.000 121.189 121.223 -0.057 0.000 2.949 114 L HA 0.000 4.340 4.340 0.001 0.000 0.249 114 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 114 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502