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 2xuy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N 0.432 120.867 120.500 -0.109 0.000 2.629 2 R HA 0.555 4.895 4.340 -0.000 0.000 0.266 2 R C -0.908 175.068 176.300 -0.541 0.000 1.051 2 R CA -0.995 54.924 56.100 -0.301 0.000 0.895 2 R CB 3.275 33.352 30.300 -0.372 0.000 1.246 2 R HN 0.674 nan 8.270 nan 0.000 0.459 3 R N 2.197 122.377 120.500 -0.535 0.000 2.357 3 R HA 0.370 4.710 4.340 -0.000 0.000 0.296 3 R C -1.195 174.717 176.300 -0.648 0.000 1.052 3 R CA 0.055 55.898 56.100 -0.427 0.000 0.988 3 R CB 0.594 30.763 30.300 -0.219 0.000 1.025 3 R HN 0.531 nan 8.270 nan 0.000 0.469 4 Y N 0.721 120.976 120.300 -0.076 0.000 2.609 4 Y HA 0.257 4.807 4.550 0.000 0.000 0.342 4 Y C -0.520 175.276 175.900 -0.173 0.000 1.058 4 Y CA -0.967 57.076 58.100 -0.095 0.000 1.055 4 Y CB 2.208 40.617 38.460 -0.083 0.000 1.292 4 Y HN 0.521 nan 8.280 nan 0.000 0.476 5 E N 1.360 121.569 120.200 0.016 0.000 2.546 5 E HA 0.358 4.708 4.350 -0.000 0.000 0.227 5 E C -1.312 175.154 176.600 -0.224 0.000 1.009 5 E CA -0.418 55.821 56.400 -0.270 0.000 0.813 5 E CB 1.233 30.835 29.700 -0.163 0.000 1.269 5 E HN 0.265 nan 8.360 nan 0.000 0.432 6 V N 3.210 123.021 119.914 -0.172 0.000 2.529 6 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 6 V C 0.344 176.426 176.094 -0.019 0.000 1.028 6 V CA 0.087 62.370 62.300 -0.028 0.000 1.074 6 V CB 0.203 32.093 31.823 0.113 0.000 0.958 6 V HN 0.557 nan 8.190 nan 0.000 0.481 7 N N 5.174 123.889 118.700 0.025 0.000 2.354 7 N HA 0.619 5.359 4.740 -0.000 0.000 0.287 7 N C -0.970 174.548 175.510 0.013 0.000 1.016 7 N CA -0.387 52.703 53.050 0.068 0.000 0.871 7 N CB 2.448 41.005 38.487 0.116 0.000 1.299 7 N HN 0.502 nan 8.380 nan 0.000 0.482 8 I N 1.325 121.878 120.570 -0.028 0.000 2.608 8 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 8 I C -0.528 175.434 176.117 -0.258 0.000 1.049 8 I CA -1.044 60.209 61.300 -0.079 0.000 1.063 8 I CB 2.589 40.600 38.000 0.018 0.000 1.248 8 I HN -0.034 nan 8.210 nan 0.000 0.424 9 V N 6.593 126.332 119.914 -0.292 0.000 2.378 9 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 9 V C -0.041 175.947 176.094 -0.178 0.000 1.016 9 V CA -0.341 61.684 62.300 -0.459 0.000 0.840 9 V CB 1.702 33.162 31.823 -0.605 0.000 0.994 9 V HN 0.462 nan 8.190 nan 0.000 0.431 10 L N 3.214 124.403 121.223 -0.056 0.000 2.331 10 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 10 L C 0.604 177.514 176.870 0.067 0.000 1.015 10 L CA -0.814 54.054 54.840 0.047 0.000 0.807 10 L CB 0.914 43.057 42.059 0.141 0.000 1.293 10 L HN 0.483 nan 8.230 nan 0.000 0.451 11 N N 2.263 120.988 118.700 0.042 0.000 2.440 11 N HA 0.019 4.759 4.740 -0.000 0.000 0.265 11 N C -1.733 173.795 175.510 0.029 0.000 1.239 11 N CA -1.201 51.867 53.050 0.030 0.000 0.909 11 N CB 1.102 39.595 38.487 0.011 0.000 1.066 11 N HN 0.343 nan 8.380 nan 0.000 0.474 12 P HA -0.056 nan 4.420 nan 0.000 0.222 12 P C -0.201 177.097 177.300 -0.002 0.000 1.153 12 P CA 0.825 63.952 63.100 0.045 0.000 0.798 12 P CB 0.331 32.074 31.700 0.072 0.000 0.796 13 N N 0.663 119.361 118.700 -0.003 0.000 2.878 13 N HA 0.157 4.897 4.740 -0.000 0.000 0.282 13 N C 0.176 175.666 175.510 -0.034 0.000 1.284 13 N CA 0.349 53.391 53.050 -0.014 0.000 1.053 13 N CB -0.064 38.421 38.487 -0.004 0.000 1.382 13 N HN 0.320 nan 8.380 nan 0.000 0.529 14 L N 0.282 121.465 121.223 -0.065 0.000 2.319 14 L HA 0.383 4.723 4.340 -0.000 0.000 0.267 14 L C -0.408 176.400 176.870 -0.103 0.000 1.011 14 L CA -1.114 53.677 54.840 -0.082 0.000 0.818 14 L CB 1.728 43.729 42.059 -0.098 0.000 1.316 14 L HN 0.116 nan 8.230 nan 0.000 0.432 15 D N -0.756 119.595 120.400 -0.081 0.000 2.256 15 D HA 0.178 4.818 4.640 -0.000 0.000 0.246 15 D C 0.465 176.721 176.300 -0.073 0.000 1.042 15 D CA -0.762 53.197 54.000 -0.069 0.000 0.841 15 D CB 1.045 41.821 40.800 -0.041 0.000 1.223 15 D HN 0.371 nan 8.370 nan 0.000 0.470 16 Q N 1.577 121.336 119.800 -0.069 0.000 2.449 16 Q HA -0.192 4.148 4.340 -0.000 0.000 0.214 16 Q C 0.835 176.817 176.000 -0.030 0.000 0.986 16 Q CA 1.262 57.033 55.803 -0.054 0.000 0.893 16 Q CB -0.851 27.867 28.738 -0.034 0.000 0.940 16 Q HN 0.468 nan 8.270 nan 0.000 0.477 17 S N 1.720 117.403 115.700 -0.028 0.000 2.335 17 S HA -0.143 4.327 4.470 -0.000 0.000 0.216 17 S C 1.757 176.349 174.600 -0.013 0.000 1.032 17 S CA 1.465 59.656 58.200 -0.016 0.000 1.000 17 S CB -0.172 63.019 63.200 -0.016 0.000 0.928 17 S HN 0.535 nan 8.310 nan 0.000 0.434 18 Q N 0.405 120.194 119.800 -0.020 0.000 2.403 18 Q HA 0.317 4.657 4.340 -0.000 0.000 0.203 18 Q C 1.822 177.814 176.000 -0.014 0.000 0.932 18 Q CA -0.073 55.721 55.803 -0.013 0.000 0.945 18 Q CB -0.084 28.646 28.738 -0.014 0.000 1.045 18 Q HN 0.419 nan 8.270 nan 0.000 0.511 19 L N 0.033 121.240 121.223 -0.027 0.000 2.217 19 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 19 L C 2.099 178.978 176.870 0.015 0.000 1.107 19 L CA 0.795 55.620 54.840 -0.025 0.000 0.783 19 L CB -0.137 41.877 42.059 -0.075 0.000 0.919 19 L HN 0.219 nan 8.230 nan 0.000 0.442 20 A N 0.118 122.946 122.820 0.013 0.000 1.845 20 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 20 A C 2.054 179.655 177.584 0.029 0.000 1.195 20 A CA 1.532 53.584 52.037 0.026 0.000 0.616 20 A CB -0.862 18.148 19.000 0.017 0.000 0.832 20 A HN 0.337 nan 8.150 nan 0.000 0.443 21 L N 0.037 121.271 121.223 0.019 0.000 1.980 21 L HA -0.271 4.069 4.340 -0.000 0.000 0.232 21 L C 2.698 179.585 176.870 0.028 0.000 1.092 21 L CA 2.532 57.383 54.840 0.019 0.000 0.808 21 L CB -1.690 40.376 42.059 0.012 0.000 0.908 21 L HN 0.485 nan 8.230 nan 0.000 0.442 22 E N -0.234 119.986 120.200 0.033 0.000 2.070 22 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 22 E C 2.059 178.702 176.600 0.072 0.000 1.004 22 E CA 1.243 57.672 56.400 0.049 0.000 0.805 22 E CB -0.332 29.398 29.700 0.051 0.000 0.744 22 E HN 0.418 nan 8.360 nan 0.000 0.451 23 K N 0.881 121.334 120.400 0.088 0.000 2.574 23 K HA -0.127 4.193 4.320 -0.000 0.000 0.193 23 K C 1.848 178.497 176.600 0.081 0.000 1.035 23 K CA 0.747 57.106 56.287 0.121 0.000 0.982 23 K CB 0.212 32.799 32.500 0.144 0.000 0.795 23 K HN 0.135 nan 8.250 nan 0.000 0.491 24 E N -0.051 120.180 120.200 0.051 0.000 2.207 24 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 24 E C 1.590 178.199 176.600 0.016 0.000 0.914 24 E CA 0.031 56.449 56.400 0.030 0.000 0.914 24 E CB 0.192 29.907 29.700 0.025 0.000 0.893 24 E HN 0.116 nan 8.360 nan 0.000 0.479 25 I N 2.170 122.751 120.570 0.018 0.000 2.423 25 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 25 I C 2.366 178.486 176.117 0.005 0.000 1.151 25 I CA 1.142 62.449 61.300 0.013 0.000 1.421 25 I CB -0.891 37.120 38.000 0.018 0.000 1.079 25 I HN 0.299 nan 8.210 nan 0.000 0.431 26 I N 0.144 120.717 120.570 0.004 0.000 2.756 26 I HA -0.247 3.923 4.170 -0.000 0.000 0.262 26 I C 2.424 178.484 176.117 -0.094 0.000 1.225 26 I CA 0.774 62.053 61.300 -0.036 0.000 1.472 26 I CB -0.097 37.903 38.000 -0.001 0.000 1.094 26 I HN 0.314 nan 8.210 nan 0.000 0.454 27 Q N 0.293 120.061 119.800 -0.053 0.000 2.178 27 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 27 Q C 2.262 178.238 176.000 -0.040 0.000 0.960 27 Q CA 0.828 56.594 55.803 -0.060 0.000 0.843 27 Q CB -0.253 28.469 28.738 -0.027 0.000 0.927 27 Q HN 0.399 nan 8.270 nan 0.000 0.487 28 R N 0.813 121.301 120.500 -0.020 0.000 2.119 28 R HA -0.176 4.164 4.340 -0.000 0.000 0.246 28 R C 2.231 178.528 176.300 -0.006 0.000 1.146 28 R CA 1.527 57.619 56.100 -0.014 0.000 0.962 28 R CB -0.456 29.840 30.300 -0.007 0.000 0.863 28 R HN 0.228 nan 8.270 nan 0.000 0.442 29 A N 1.337 124.162 122.820 0.009 0.000 1.829 29 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 29 A C 2.149 179.774 177.584 0.068 0.000 1.207 29 A CA 1.277 53.349 52.037 0.060 0.000 0.622 29 A CB -0.924 18.101 19.000 0.041 0.000 0.846 29 A HN 0.230 nan 8.150 nan 0.000 0.447 30 L N -0.812 120.400 121.223 -0.019 0.000 2.113 30 L HA -0.348 3.992 4.340 -0.000 0.000 0.221 30 L C 2.737 179.608 176.870 0.002 0.000 1.084 30 L CA 2.363 57.179 54.840 -0.041 0.000 0.787 30 L CB -0.536 41.446 42.059 -0.127 0.000 0.893 30 L HN 0.668 nan 8.230 nan 0.000 0.440 31 E N -0.089 120.106 120.200 -0.009 0.000 2.046 31 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 31 E C 1.868 178.459 176.600 -0.015 0.000 0.982 31 E CA 1.079 57.472 56.400 -0.011 0.000 0.800 31 E CB 0.043 29.729 29.700 -0.023 0.000 0.756 31 E HN 0.458 nan 8.360 nan 0.000 0.449 32 N N -0.827 117.852 118.700 -0.035 0.000 2.036 32 N HA -0.222 4.518 4.740 -0.000 0.000 0.199 32 N C 0.118 175.508 175.510 -0.201 0.000 1.036 32 N CA 1.457 54.415 53.050 -0.153 0.000 0.870 32 N CB -0.099 38.251 38.487 -0.227 0.000 1.055 32 N HN 0.137 nan 8.380 nan 0.000 0.436 33 Y N 0.502 120.782 120.300 -0.034 0.000 2.832 33 Y HA 0.292 4.842 4.550 -0.000 0.000 0.372 33 Y C 0.724 176.608 175.900 -0.027 0.000 1.238 33 Y CA -0.744 57.338 58.100 -0.030 0.000 1.713 33 Y CB 0.354 38.791 38.460 -0.038 0.000 1.809 33 Y HN 0.018 nan 8.280 nan 0.000 0.472 34 G N 1.860 110.702 108.800 0.070 0.000 2.629 34 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.334 34 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.334 34 G C 0.150 175.082 174.900 0.053 0.000 0.169 34 G CA 0.658 45.784 45.100 0.043 0.000 1.174 34 G HN 0.723 nan 8.290 nan 0.000 0.506 35 A N 4.496 127.338 122.820 0.036 0.000 2.893 35 A HA 0.602 4.922 4.320 -0.000 0.000 0.333 35 A C 0.687 178.274 177.584 0.006 0.000 1.152 35 A CA -0.616 51.438 52.037 0.028 0.000 0.782 35 A CB 0.462 19.474 19.000 0.020 0.000 1.108 35 A HN 0.773 nan 8.150 nan 0.000 0.469 36 R N 1.872 122.376 120.500 0.007 0.000 2.488 36 R HA 0.179 4.519 4.340 -0.000 0.000 0.317 36 R C 0.104 176.401 176.300 -0.005 0.000 0.941 36 R CA 0.325 56.425 56.100 -0.000 0.000 1.076 36 R CB 0.081 30.382 30.300 0.002 0.000 0.917 36 R HN 0.472 nan 8.270 nan 0.000 0.407 37 V N 3.860 123.768 119.914 -0.011 0.000 3.546 37 V HA 0.151 4.271 4.120 -0.000 0.000 0.296 37 V C 0.766 176.865 176.094 0.008 0.000 1.082 37 V CA 0.173 62.467 62.300 -0.010 0.000 1.086 37 V CB 1.001 32.816 31.823 -0.014 0.000 1.174 37 V HN 0.887 nan 8.190 nan 0.000 0.464 38 E N -1.547 118.667 120.200 0.024 0.000 2.000 38 E HA 0.309 4.659 4.350 -0.000 0.000 0.219 38 E C -1.006 175.639 176.600 0.075 0.000 1.483 38 E CA -1.093 55.329 56.400 0.038 0.000 0.979 38 E CB 0.930 30.641 29.700 0.018 0.000 1.735 38 E HN 0.505 nan 8.360 nan 0.000 0.555 39 K N 0.572 121.028 120.400 0.094 0.000 2.370 39 K HA 0.152 4.472 4.320 -0.000 0.000 0.263 39 K C -0.657 176.071 176.600 0.213 0.000 0.983 39 K CA 0.619 57.000 56.287 0.157 0.000 0.873 39 K CB 0.366 32.993 32.500 0.213 0.000 0.979 39 K HN 0.207 nan 8.250 nan 0.000 0.529 40 V N 0.749 120.825 119.914 0.272 0.000 2.950 40 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 40 V C -2.024 174.210 176.094 0.234 0.000 1.297 40 V CA -0.531 61.934 62.300 0.276 0.000 0.962 40 V CB 2.017 33.977 31.823 0.229 0.000 1.081 40 V HN 0.814 nan 8.190 nan 0.000 0.432 41 E N 4.329 124.670 120.200 0.235 0.000 2.265 41 E HA 0.347 4.697 4.350 -0.000 0.000 0.262 41 E C -1.179 175.392 176.600 -0.048 0.000 0.889 41 E CA -0.399 56.022 56.400 0.034 0.000 0.789 41 E CB 2.493 32.108 29.700 -0.141 0.000 1.221 41 E HN 0.742 nan 8.360 nan 0.000 0.414 42 E N 3.951 124.107 120.200 -0.073 0.000 2.206 42 E HA 0.086 4.436 4.350 -0.000 0.000 0.244 42 E C 0.251 176.750 176.600 -0.169 0.000 1.055 42 E CA -0.238 56.084 56.400 -0.130 0.000 0.970 42 E CB 0.100 29.773 29.700 -0.044 0.000 1.256 42 E HN 0.445 nan 8.360 nan 0.000 0.456 43 L N 2.369 123.478 121.223 -0.190 0.000 2.456 43 L HA -0.052 4.288 4.340 -0.000 0.000 0.225 43 L C 1.357 178.112 176.870 -0.192 0.000 1.142 43 L CA 1.348 56.079 54.840 -0.182 0.000 0.796 43 L CB -1.637 40.317 42.059 -0.175 0.000 0.920 43 L HN 0.640 nan 8.230 nan 0.000 0.446 44 G N -0.931 107.662 108.800 -0.345 0.000 2.697 44 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.240 44 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.240 44 G C -0.387 174.412 174.900 -0.168 0.000 1.346 44 G CA -0.188 44.744 45.100 -0.279 0.000 0.887 44 G HN 0.210 nan 8.290 nan 0.000 0.569 45 L N 0.217 121.597 121.223 0.261 0.000 2.473 45 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 45 L C 1.159 178.079 176.870 0.083 0.000 1.215 45 L CA 0.773 55.799 54.840 0.309 0.000 0.823 45 L CB 0.441 42.679 42.059 0.298 0.000 1.099 45 L HN 0.884 nan 8.230 nan 0.000 0.483 46 R N 1.661 122.196 120.500 0.059 0.000 2.765 46 R HA 0.305 4.645 4.340 -0.000 0.000 0.277 46 R C -1.317 174.948 176.300 -0.058 0.000 1.028 46 R CA -1.082 54.969 56.100 -0.081 0.000 0.860 46 R CB 1.150 31.272 30.300 -0.297 0.000 1.270 46 R HN 0.507 nan 8.270 nan 0.000 0.484 47 R N 1.571 122.012 120.500 -0.098 0.000 2.308 47 R HA 0.392 4.732 4.340 -0.000 0.000 0.305 47 R C -0.321 175.908 176.300 -0.118 0.000 1.053 47 R CA -0.312 55.743 56.100 -0.075 0.000 0.957 47 R CB 0.637 30.898 30.300 -0.064 0.000 1.022 47 R HN 0.342 nan 8.270 nan 0.000 0.461 48 L N 2.015 123.189 121.223 -0.083 0.000 2.357 48 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 48 L C 1.343 178.137 176.870 -0.128 0.000 1.080 48 L CA -0.391 54.368 54.840 -0.135 0.000 0.803 48 L CB 1.440 43.398 42.059 -0.168 0.000 1.174 48 L HN 0.747 nan 8.230 nan 0.000 0.443 49 A N 2.629 125.358 122.820 -0.151 0.000 2.216 49 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 49 A C 0.113 177.758 177.584 0.103 0.000 1.160 49 A CA 0.982 53.008 52.037 -0.019 0.000 0.725 49 A CB -0.549 18.481 19.000 0.049 0.000 0.784 49 A HN 0.715 nan 8.150 nan 0.000 0.472 50 Y N -4.744 115.576 120.300 0.033 0.000 2.573 50 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 50 Y C -3.247 172.677 175.900 0.040 0.000 1.170 50 Y CA -3.139 54.979 58.100 0.031 0.000 1.078 50 Y CB 0.273 38.750 38.460 0.028 0.000 1.341 50 Y HN -0.092 nan 8.280 nan 0.000 0.459 51 P HA 0.068 nan 4.420 nan 0.000 0.250 51 P C -0.322 177.101 177.300 0.205 0.000 1.198 51 P CA 0.821 64.012 63.100 0.151 0.000 1.118 51 P CB 0.179 31.954 31.700 0.124 0.000 1.208 52 I N 2.896 123.540 120.570 0.122 0.000 2.308 52 I HA 0.178 4.348 4.170 -0.000 0.000 0.293 52 I C 0.938 177.108 176.117 0.088 0.000 1.078 52 I CA -0.124 61.256 61.300 0.133 0.000 1.292 52 I CB 0.175 38.210 38.000 0.059 0.000 1.423 52 I HN 0.452 nan 8.210 nan 0.000 0.493 53 A N 6.149 129.021 122.820 0.087 0.000 2.876 53 A HA -0.207 4.113 4.320 -0.000 0.000 0.287 53 A C 1.164 178.778 177.584 0.050 0.000 1.455 53 A CA 0.805 52.877 52.037 0.058 0.000 0.744 53 A CB -1.368 17.659 19.000 0.044 0.000 1.041 53 A HN 0.838 nan 8.150 nan 0.000 0.500 54 K N -2.045 118.390 120.400 0.059 0.000 3.584 54 K HA -0.201 4.119 4.320 -0.000 0.000 0.300 54 K C -0.179 176.448 176.600 0.045 0.000 1.285 54 K CA 1.715 58.031 56.287 0.048 0.000 1.008 54 K CB -1.747 30.774 32.500 0.035 0.000 1.271 54 K HN 0.950 nan 8.250 nan 0.000 0.447 55 D N 0.662 121.091 120.400 0.048 0.000 2.163 55 D HA 0.243 4.883 4.640 -0.000 0.000 0.248 55 D C -1.845 174.481 176.300 0.043 0.000 1.035 55 D CA -1.629 52.396 54.000 0.041 0.000 0.872 55 D CB 1.802 42.625 40.800 0.039 0.000 1.183 55 D HN -0.100 nan 8.370 nan 0.000 0.445 56 P HA 0.164 nan 4.420 nan 0.000 0.274 56 P C -0.352 176.962 177.300 0.023 0.000 1.352 56 P CA 0.171 63.288 63.100 0.029 0.000 0.947 56 P CB 1.274 32.991 31.700 0.028 0.000 1.437 57 Q N -0.681 119.145 119.800 0.043 0.000 2.552 57 Q HA 0.748 5.088 4.340 -0.000 0.000 0.289 57 Q C -0.495 175.576 176.000 0.119 0.000 1.097 57 Q CA -0.974 54.869 55.803 0.067 0.000 0.812 57 Q CB 2.449 31.226 28.738 0.065 0.000 1.460 57 Q HN -0.025 nan 8.270 nan 0.000 0.452 58 G N 0.257 109.181 108.800 0.206 0.000 2.766 58 G HA2 0.366 4.326 3.960 -0.000 0.000 0.297 58 G HA3 0.366 4.326 3.960 -0.000 0.000 0.297 58 G C -2.373 172.800 174.900 0.456 0.000 1.431 58 G CA -0.387 44.902 45.100 0.315 0.000 1.042 58 G HN 0.399 nan 8.290 nan 0.000 0.542 59 Y N 2.132 122.535 120.300 0.170 0.000 2.350 59 Y HA 0.684 5.234 4.550 -0.000 0.000 0.340 59 Y C -0.871 175.115 175.900 0.144 0.000 1.006 59 Y CA -1.179 57.032 58.100 0.186 0.000 1.166 59 Y CB 0.576 39.080 38.460 0.073 0.000 1.168 59 Y HN 0.327 nan 8.280 nan 0.000 0.502 60 F N 6.029 125.778 119.950 -0.336 0.000 2.422 60 F HA 0.531 5.058 4.527 -0.000 0.000 0.333 60 F C -0.591 174.990 175.800 -0.365 0.000 1.095 60 F CA -0.605 57.236 58.000 -0.265 0.000 1.038 60 F CB 1.034 39.916 39.000 -0.196 0.000 1.156 60 F HN 0.336 nan 8.300 nan 0.000 0.483 61 L N 1.017 122.161 121.223 -0.131 0.000 2.177 61 L HA 0.682 5.022 4.340 -0.000 0.000 0.255 61 L C -1.509 175.344 176.870 -0.029 0.000 1.065 61 L CA -0.773 53.962 54.840 -0.173 0.000 0.982 61 L CB 1.719 43.657 42.059 -0.201 0.000 1.559 61 L HN 0.702 nan 8.230 nan 0.000 0.492 62 W N -0.733 120.218 121.300 -0.582 0.000 3.235 62 W HA 0.503 5.163 4.660 -0.000 0.000 0.318 62 W C -2.226 173.912 176.519 -0.635 0.000 1.124 62 W CA -0.807 56.292 57.345 -0.409 0.000 1.110 62 W CB 0.671 30.012 29.460 -0.199 0.000 1.415 62 W HN 0.211 nan 8.180 nan 0.000 0.563 63 Y N 2.347 122.406 120.300 -0.400 0.000 2.376 63 Y HA 0.273 4.823 4.550 -0.000 0.000 0.321 63 Y C -0.438 175.111 175.900 -0.585 0.000 1.189 63 Y CA -1.021 56.887 58.100 -0.320 0.000 1.069 63 Y CB 1.885 40.253 38.460 -0.153 0.000 1.292 63 Y HN 0.274 nan 8.280 nan 0.000 0.430 64 Q N 3.154 122.792 119.800 -0.270 0.000 2.322 64 Q HA 0.667 5.007 4.340 -0.000 0.000 0.256 64 Q C -1.078 174.868 176.000 -0.091 0.000 0.960 64 Q CA -0.529 55.110 55.803 -0.273 0.000 0.934 64 Q CB 0.971 29.619 28.738 -0.149 0.000 1.200 64 Q HN 0.567 nan 8.270 nan 0.000 0.435 65 V N 0.488 120.358 119.914 -0.074 0.000 3.074 65 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 65 V C -1.063 175.033 176.094 0.003 0.000 1.117 65 V CA -0.974 61.316 62.300 -0.017 0.000 1.014 65 V CB 2.192 34.014 31.823 -0.002 0.000 1.057 65 V HN 0.822 nan 8.190 nan 0.000 0.438 66 E N 3.046 123.253 120.200 0.011 0.000 2.241 66 E HA 0.760 5.110 4.350 -0.000 0.000 0.263 66 E C -0.887 175.739 176.600 0.043 0.000 0.882 66 E CA -0.717 55.682 56.400 -0.002 0.000 0.769 66 E CB 1.812 31.496 29.700 -0.027 0.000 1.185 66 E HN 0.988 nan 8.360 nan 0.000 0.415 67 M N 1.829 121.484 119.600 0.092 0.000 2.924 67 M HA 0.633 5.113 4.480 -0.000 0.000 0.271 67 M C -2.833 173.537 176.300 0.116 0.000 1.280 67 M CA -2.164 53.196 55.300 0.100 0.000 0.813 67 M CB 2.201 34.869 32.600 0.114 0.000 1.658 67 M HN 0.059 nan 8.290 nan 0.000 0.467 68 P HA 0.063 nan 4.420 nan 0.000 0.271 68 P C 0.002 177.365 177.300 0.104 0.000 1.233 68 P CA 0.244 63.392 63.100 0.079 0.000 0.764 68 P CB 0.518 32.253 31.700 0.058 0.000 0.825 69 E N 4.372 124.643 120.200 0.118 0.000 2.209 69 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 69 E C 0.810 177.449 176.600 0.064 0.000 0.993 69 E CA 1.538 58.026 56.400 0.147 0.000 0.819 69 E CB -0.854 28.929 29.700 0.138 0.000 0.745 69 E HN 0.542 nan 8.360 nan 0.000 0.477 70 D N 1.091 121.517 120.400 0.044 0.000 2.123 70 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 70 D C 1.663 177.968 176.300 0.008 0.000 0.976 70 D CA 0.481 54.495 54.000 0.022 0.000 0.831 70 D CB -0.421 40.394 40.800 0.025 0.000 0.974 70 D HN 0.076 nan 8.370 nan 0.000 0.469 71 R N 0.856 121.371 120.500 0.024 0.000 2.328 71 R HA 0.075 4.415 4.340 -0.000 0.000 0.200 71 R C 2.010 178.272 176.300 -0.063 0.000 0.983 71 R CA -0.065 56.051 56.100 0.027 0.000 1.062 71 R CB -0.081 30.282 30.300 0.105 0.000 0.956 71 R HN 0.202 nan 8.270 nan 0.000 0.479 72 V N 1.116 120.968 119.914 -0.104 0.000 2.323 72 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 72 V C 1.747 177.682 176.094 -0.264 0.000 1.041 72 V CA 1.556 63.719 62.300 -0.229 0.000 1.025 72 V CB -0.182 31.429 31.823 -0.354 0.000 0.656 72 V HN 0.293 nan 8.190 nan 0.000 0.451 73 N N 0.632 119.215 118.700 -0.196 0.000 2.137 73 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 73 N C 1.436 176.828 175.510 -0.198 0.000 1.017 73 N CA 2.252 55.198 53.050 -0.174 0.000 0.859 73 N CB -0.356 38.066 38.487 -0.108 0.000 1.002 73 N HN 0.653 nan 8.380 nan 0.000 0.428 74 D N 0.485 120.750 120.400 -0.224 0.000 2.149 74 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 74 D C 1.981 177.953 176.300 -0.547 0.000 0.972 74 D CA 0.135 53.970 54.000 -0.275 0.000 0.835 74 D CB -0.134 40.579 40.800 -0.144 0.000 0.966 74 D HN 0.052 nan 8.370 nan 0.000 0.476 75 L N 1.069 121.830 121.223 -0.770 0.000 1.997 75 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 75 L C 2.064 178.675 176.870 -0.432 0.000 1.074 75 L CA 2.149 56.483 54.840 -0.843 0.000 0.763 75 L CB -0.827 40.911 42.059 -0.534 0.000 0.890 75 L HN 0.061 nan 8.230 nan 0.000 0.434 76 A N -0.746 121.891 122.820 -0.305 0.000 1.858 76 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 76 A C 2.506 180.001 177.584 -0.150 0.000 1.190 76 A CA 1.859 53.779 52.037 -0.194 0.000 0.617 76 A CB -0.815 18.082 19.000 -0.171 0.000 0.827 76 A HN 0.509 nan 8.150 nan 0.000 0.443 77 R N -0.644 119.765 120.500 -0.151 0.000 2.174 77 R HA -0.250 4.090 4.340 -0.000 0.000 0.253 77 R C 2.042 178.298 176.300 -0.073 0.000 1.165 77 R CA 2.069 58.111 56.100 -0.097 0.000 0.984 77 R CB -0.144 30.103 30.300 -0.089 0.000 0.873 77 R HN 0.625 nan 8.270 nan 0.000 0.456 78 E N 0.254 120.391 120.200 -0.104 0.000 2.042 78 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 78 E C 2.063 178.647 176.600 -0.026 0.000 0.974 78 E CA 0.920 57.298 56.400 -0.036 0.000 0.806 78 E CB -0.249 29.449 29.700 -0.002 0.000 0.769 78 E HN 0.274 nan 8.360 nan 0.000 0.451 79 L N 0.408 121.597 121.223 -0.056 0.000 2.013 79 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 79 L C 2.428 179.286 176.870 -0.020 0.000 1.073 79 L CA 1.547 56.368 54.840 -0.032 0.000 0.753 79 L CB -0.555 41.477 42.059 -0.045 0.000 0.890 79 L HN 0.103 nan 8.230 nan 0.000 0.432 80 R N 0.086 120.568 120.500 -0.031 0.000 2.377 80 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 80 R C 1.881 178.175 176.300 -0.011 0.000 1.075 80 R CA 0.631 56.719 56.100 -0.021 0.000 1.035 80 R CB -0.241 30.042 30.300 -0.028 0.000 0.857 80 R HN 0.508 nan 8.270 nan 0.000 0.475 81 I N 0.360 120.927 120.570 -0.005 0.000 2.852 81 I HA -0.078 4.092 4.170 -0.000 0.000 0.264 81 I C 0.578 176.698 176.117 0.005 0.000 1.179 81 I CA 0.271 61.572 61.300 0.002 0.000 1.480 81 I CB 0.033 38.038 38.000 0.007 0.000 1.111 81 I HN -0.025 nan 8.210 nan 0.000 0.441 82 R N 1.921 122.425 120.500 0.007 0.000 2.537 82 R HA -0.002 4.338 4.340 -0.000 0.000 0.280 82 R C 0.421 176.726 176.300 0.007 0.000 1.058 82 R CA 0.086 56.191 56.100 0.009 0.000 1.057 82 R CB 0.141 30.449 30.300 0.013 0.000 0.973 82 R HN 0.103 nan 8.270 nan 0.000 0.438 83 D N 1.478 121.882 120.400 0.007 0.000 2.144 83 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 83 D C 1.142 177.447 176.300 0.008 0.000 0.978 83 D CA 0.980 54.984 54.000 0.007 0.000 0.833 83 D CB 0.123 40.927 40.800 0.007 0.000 0.961 83 D HN 0.424 nan 8.370 nan 0.000 0.470 84 N N 0.310 119.016 118.700 0.009 0.000 2.205 84 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 84 N C 0.181 175.698 175.510 0.012 0.000 1.015 84 N CA 0.389 53.446 53.050 0.011 0.000 0.862 84 N CB 0.223 38.718 38.487 0.014 0.000 0.986 84 N HN 0.089 nan 8.380 nan 0.000 0.429 85 V N 2.695 122.615 119.914 0.009 0.000 2.406 85 V HA 0.194 4.314 4.120 -0.000 0.000 0.272 85 V C 1.303 177.392 176.094 -0.008 0.000 1.043 85 V CA -0.351 61.949 62.300 0.001 0.000 0.915 85 V CB 1.488 33.313 31.823 0.004 0.000 0.988 85 V HN 0.184 nan 8.190 nan 0.000 0.466 86 R N 3.442 123.930 120.500 -0.020 0.000 2.265 86 R HA 0.341 4.681 4.340 -0.000 0.000 0.194 86 R C 0.214 176.501 176.300 -0.022 0.000 0.931 86 R CA -0.020 56.071 56.100 -0.014 0.000 1.032 86 R CB 0.474 30.767 30.300 -0.011 0.000 0.980 86 R HN 0.446 nan 8.270 nan 0.000 0.497 87 R N 0.908 121.379 120.500 -0.048 0.000 2.536 87 R HA 0.381 4.721 4.340 -0.000 0.000 0.269 87 R C -1.651 174.614 176.300 -0.059 0.000 1.113 87 R CA -0.499 55.571 56.100 -0.051 0.000 0.948 87 R CB 2.722 32.978 30.300 -0.073 0.000 1.237 87 R HN -0.142 nan 8.270 nan 0.000 0.441 88 V N 3.469 123.361 119.914 -0.037 0.000 2.638 88 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 88 V C -0.211 175.867 176.094 -0.027 0.000 1.052 88 V CA -0.740 61.541 62.300 -0.032 0.000 0.885 88 V CB 2.271 34.074 31.823 -0.033 0.000 0.999 88 V HN 0.751 nan 8.190 nan 0.000 0.424 89 M N 5.457 125.045 119.600 -0.020 0.000 2.134 89 M HA 0.473 4.953 4.480 -0.000 0.000 0.249 89 M C -1.724 174.566 176.300 -0.018 0.000 0.955 89 M CA -0.315 54.979 55.300 -0.010 0.000 1.037 89 M CB 1.404 34.016 32.600 0.020 0.000 2.110 89 M HN 0.465 nan 8.290 nan 0.000 0.449 90 V N 4.816 124.695 119.914 -0.058 0.000 2.508 90 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 90 V C 0.061 176.135 176.094 -0.033 0.000 1.041 90 V CA -0.249 61.998 62.300 -0.089 0.000 1.016 90 V CB 1.025 32.721 31.823 -0.211 0.000 0.984 90 V HN 0.627 nan 8.190 nan 0.000 0.478 91 V N 3.968 123.903 119.914 0.036 0.000 2.960 91 V HA 0.493 4.613 4.120 -0.000 0.000 0.315 91 V C -0.160 176.073 176.094 0.233 0.000 1.087 91 V CA -1.303 61.056 62.300 0.098 0.000 0.982 91 V CB 2.295 34.178 31.823 0.100 0.000 1.039 91 V HN 0.827 nan 8.190 nan 0.000 0.437 92 K N 1.513 122.046 120.400 0.221 0.000 2.276 92 K HA 0.351 4.671 4.320 -0.000 0.000 0.285 92 K C -0.019 176.636 176.600 0.093 0.000 1.062 92 K CA 0.219 56.650 56.287 0.240 0.000 0.918 92 K CB 0.736 33.332 32.500 0.159 0.000 1.055 92 K HN 0.735 nan 8.250 nan 0.000 0.477 93 S N 3.994 119.699 115.700 0.009 0.000 2.544 93 S HA -0.013 4.457 4.470 -0.000 0.000 0.290 93 S C -0.414 174.192 174.600 0.010 0.000 1.276 93 S CA -0.084 58.118 58.200 0.004 0.000 1.075 93 S CB 0.176 63.344 63.200 -0.054 0.000 0.849 93 S HN 0.528 nan 8.310 nan 0.000 0.494 94 Q N 2.145 121.975 119.800 0.050 0.000 2.307 94 Q HA 0.244 4.584 4.340 -0.000 0.000 0.262 94 Q C -0.301 175.737 176.000 0.064 0.000 0.961 94 Q CA -0.445 55.385 55.803 0.046 0.000 0.882 94 Q CB 1.644 30.412 28.738 0.050 0.000 1.264 94 Q HN 0.627 nan 8.270 nan 0.000 0.446 95 E N 3.008 123.239 120.200 0.052 0.000 2.392 95 E HA 0.100 4.450 4.350 -0.000 0.000 0.264 95 E C -2.074 174.586 176.600 0.099 0.000 1.024 95 E CA -1.484 54.957 56.400 0.068 0.000 0.903 95 E CB 0.371 30.102 29.700 0.053 0.000 0.963 95 E HN 0.326 nan 8.360 nan 0.000 0.432 96 P HA -0.056 nan 4.420 nan 0.000 0.267 96 P C -1.142 176.272 177.300 0.190 0.000 1.201 96 P CA 0.427 63.600 63.100 0.122 0.000 0.775 96 P CB 0.278 32.022 31.700 0.074 0.000 0.854 97 F N 3.751 123.711 119.950 0.016 0.000 2.579 97 F HA 0.465 4.992 4.527 0.000 0.000 0.325 97 F C -1.609 174.196 175.800 0.009 0.000 1.162 97 F CA -0.994 57.013 58.000 0.012 0.000 0.946 97 F CB 0.669 39.677 39.000 0.013 0.000 1.211 97 F HN 0.013 nan 8.300 nan 0.000 0.447 98 L N 3.571 124.455 121.223 -0.565 0.000 2.283 98 L HA 1.076 5.416 4.340 -0.000 0.000 0.259 98 L C -0.795 175.740 176.870 -0.558 0.000 1.027 98 L CA -1.588 52.984 54.840 -0.447 0.000 0.828 98 L CB 0.785 42.720 42.059 -0.207 0.000 1.380 98 L HN 0.593 nan 8.230 nan 0.000 0.425 99 A N -0.479 122.146 122.820 -0.325 0.000 2.387 99 A HA 0.720 5.040 4.320 -0.000 0.000 0.303 99 A C -0.122 177.379 177.584 -0.137 0.000 1.145 99 A CA -0.359 51.538 52.037 -0.233 0.000 0.801 99 A CB 0.547 19.445 19.000 -0.170 0.000 1.342 99 A HN 0.966 nan 8.150 nan 0.000 0.440 100 N N -1.203 117.437 118.700 -0.100 0.000 2.758 100 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 100 N C 0.371 175.841 175.510 -0.068 0.000 1.076 100 N CA 0.068 53.078 53.050 -0.068 0.000 0.696 100 N CB -1.133 37.321 38.487 -0.055 0.000 0.979 100 N HN 1.153 nan 8.380 nan 0.000 0.550 101 A N 0.000 122.772 122.820 -0.079 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 101 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486