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 1d9k_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVRQSPQSLT VWEGETTILN cSYEDSTFDY FPWYRQFPGK SPALLIAISL DATA SEQUENCE VSNKKEDGXR FTIFFNKREK KLSLHITDSQ PGDSATYFcA ATXXXXXGSF DATA SEQUENCE NKLTFGAGTR LAVSPY 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.028 176.000 0.047 0.000 1.003 2 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 2 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 3 V N 1.606 121.570 119.914 0.082 0.000 2.971 3 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 3 V C -1.216 174.927 176.094 0.082 0.000 1.130 3 V CA -0.721 61.640 62.300 0.100 0.000 0.964 3 V CB 2.314 34.211 31.823 0.123 0.000 1.029 3 V HN 0.680 nan 8.190 nan 0.000 0.427 4 R N 2.985 123.531 120.500 0.076 0.000 2.628 4 R HA 0.685 5.025 4.340 -0.000 0.000 0.288 4 R C -1.389 174.958 176.300 0.078 0.000 0.980 4 R CA -0.828 55.312 56.100 0.067 0.000 0.891 4 R CB 2.578 32.906 30.300 0.047 0.000 1.188 4 R HN 0.671 nan 8.270 nan 0.000 0.450 5 Q N 0.845 120.697 119.800 0.086 0.000 2.339 5 Q HA 0.271 4.611 4.340 -0.000 0.000 0.268 5 Q C 0.021 176.078 176.000 0.096 0.000 1.027 5 Q CA -0.357 55.516 55.803 0.116 0.000 0.759 5 Q CB 2.312 31.133 28.738 0.138 0.000 1.244 5 Q HN 0.599 nan 8.270 nan 0.000 0.464 6 S N 3.226 118.979 115.700 0.089 0.000 2.356 6 S HA -0.103 4.366 4.470 -0.000 0.000 0.223 6 S C -0.739 173.893 174.600 0.053 0.000 1.032 6 S CA 1.162 59.398 58.200 0.060 0.000 1.005 6 S CB -0.672 62.557 63.200 0.048 0.000 0.867 6 S HN 0.610 nan 8.310 nan 0.000 0.449 7 P HA -0.234 nan 4.420 nan 0.000 0.216 7 P C 0.022 177.343 177.300 0.034 0.000 1.167 7 P CA 1.590 64.718 63.100 0.045 0.000 0.933 7 P CB -0.577 31.163 31.700 0.066 0.000 0.793 8 Q N -0.317 119.510 119.800 0.045 0.000 2.919 8 Q HA -0.198 4.142 4.340 -0.000 0.000 0.090 8 Q C -0.524 175.482 176.000 0.011 0.000 1.541 8 Q CA 0.620 56.439 55.803 0.027 0.000 0.429 8 Q CB -2.177 26.577 28.738 0.027 0.000 0.628 8 Q HN 0.214 nan 8.270 nan 0.000 0.320 9 S N 1.326 117.028 115.700 0.003 0.000 3.066 9 S HA 0.009 4.479 4.470 -0.000 0.000 0.845 9 S C -0.947 173.646 174.600 -0.012 0.000 0.957 9 S CA 0.395 58.591 58.200 -0.007 0.000 1.344 9 S CB -0.272 62.922 63.200 -0.010 0.000 0.987 9 S HN 1.030 nan 8.310 nan 0.000 0.359 10 L N 4.483 125.696 121.223 -0.016 0.000 2.469 10 L HA 0.868 5.208 4.340 -0.000 0.000 0.256 10 L C -0.500 176.335 176.870 -0.058 0.000 1.006 10 L CA 0.032 54.851 54.840 -0.036 0.000 0.832 10 L CB 2.560 44.605 42.059 -0.022 0.000 1.421 10 L HN 0.675 nan 8.230 nan 0.000 0.410 11 T N 1.642 116.129 114.554 -0.111 0.000 3.032 11 T HA 0.816 5.166 4.350 -0.000 0.000 0.312 11 T C -1.299 173.244 174.700 -0.263 0.000 1.078 11 T CA -0.541 61.456 62.100 -0.172 0.000 1.028 11 T CB 1.740 70.480 68.868 -0.213 0.000 1.091 11 T HN 0.395 nan 8.240 nan 0.000 0.457 12 V N 0.640 120.401 119.914 -0.255 0.000 3.159 12 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 12 V C -1.068 174.884 176.094 -0.237 0.000 1.190 12 V CA -1.292 60.852 62.300 -0.261 0.000 1.037 12 V CB 2.364 34.136 31.823 -0.086 0.000 1.060 12 V HN 0.811 nan 8.190 nan 0.000 0.437 13 W N 1.672 122.982 121.300 0.017 0.000 2.335 13 W HA 0.321 4.981 4.660 -0.000 0.000 0.306 13 W C 0.966 177.496 176.519 0.019 0.000 1.216 13 W CA -0.390 56.969 57.345 0.023 0.000 1.237 13 W CB 0.717 30.190 29.460 0.021 0.000 1.243 13 W HN 0.938 nan 8.180 nan 0.000 0.493 14 E N 2.318 122.661 120.200 0.239 0.000 2.910 14 E HA -0.036 4.314 4.350 -0.000 0.000 0.235 14 E C 0.860 177.534 176.600 0.123 0.000 1.117 14 E CA 1.239 57.726 56.400 0.144 0.000 0.944 14 E CB -0.484 29.293 29.700 0.128 0.000 1.067 14 E HN 0.705 nan 8.360 nan 0.000 0.445 15 G N 3.478 112.344 108.800 0.109 0.000 4.302 15 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.137 15 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.137 15 G C -0.375 174.558 174.900 0.055 0.000 1.147 15 G CA -0.260 44.886 45.100 0.077 0.000 1.041 15 G HN 0.439 nan 8.290 nan 0.000 0.344 16 E N 1.110 121.360 120.200 0.083 0.000 2.397 16 E HA 0.458 4.808 4.350 -0.000 0.000 0.254 16 E C -0.439 176.168 176.600 0.012 0.000 1.231 16 E CA -0.042 56.390 56.400 0.054 0.000 0.954 16 E CB 0.369 30.128 29.700 0.097 0.000 1.024 16 E HN 0.169 nan 8.360 nan 0.000 0.481 17 T N 1.197 115.749 114.554 -0.003 0.000 2.869 17 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 17 T C -0.113 174.541 174.700 -0.075 0.000 0.987 17 T CA -0.373 61.705 62.100 -0.036 0.000 1.109 17 T CB 0.842 69.699 68.868 -0.017 0.000 0.932 17 T HN 0.260 nan 8.240 nan 0.000 0.518 18 T N 3.645 118.135 114.554 -0.106 0.000 2.749 18 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 18 T C -0.000 174.558 174.700 -0.237 0.000 0.970 18 T CA -0.366 61.649 62.100 -0.141 0.000 0.980 18 T CB 0.077 68.870 68.868 -0.125 0.000 0.924 18 T HN 0.402 nan 8.240 nan 0.000 0.456 19 I N 4.663 125.070 120.570 -0.272 0.000 2.382 19 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 19 I C -0.801 175.196 176.117 -0.200 0.000 1.002 19 I CA -0.575 60.486 61.300 -0.398 0.000 1.135 19 I CB 1.248 38.940 38.000 -0.512 0.000 1.288 19 I HN 0.362 nan 8.210 nan 0.000 0.448 20 L N 6.918 128.044 121.223 -0.163 0.000 2.313 20 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 20 L C -0.282 176.659 176.870 0.119 0.000 1.013 20 L CA -0.626 54.204 54.840 -0.017 0.000 0.816 20 L CB 0.930 42.971 42.059 -0.031 0.000 1.236 20 L HN 0.503 nan 8.230 nan 0.000 0.419 21 N N 1.493 120.303 118.700 0.183 0.000 2.492 21 N HA 0.542 5.282 4.740 -0.000 0.000 0.289 21 N C -1.026 174.677 175.510 0.321 0.000 1.133 21 N CA -0.389 52.800 53.050 0.231 0.000 0.961 21 N CB 2.403 40.965 38.487 0.124 0.000 1.186 21 N HN 0.540 nan 8.380 nan 0.000 0.493 22 c N 0.216 118.999 118.600 0.305 0.000 3.171 22 c HA 0.804 5.374 4.570 -0.000 0.000 0.308 22 c C -0.819 173.356 174.090 0.141 0.000 1.334 22 c CA -0.214 56.246 56.329 0.217 0.000 1.473 22 c CB 1.207 43.841 42.510 0.206 0.000 1.866 22 c HN 0.918 nan 8.230 nan 0.000 0.465 23 S N 1.492 117.266 115.700 0.123 0.000 2.552 23 S HA 0.832 5.302 4.470 -0.000 0.000 0.272 23 S C -1.297 173.419 174.600 0.194 0.000 1.150 23 S CA -0.461 57.806 58.200 0.112 0.000 0.849 23 S CB 1.327 64.540 63.200 0.020 0.000 1.113 23 S HN 1.851 nan 8.310 nan 0.000 0.458 24 Y N -0.662 119.602 120.300 -0.061 0.000 2.705 24 Y HA 0.777 5.327 4.550 -0.000 0.000 0.332 24 Y C 0.064 175.885 175.900 -0.131 0.000 1.221 24 Y CA -0.989 57.053 58.100 -0.096 0.000 1.059 24 Y CB 0.785 39.222 38.460 -0.038 0.000 1.298 24 Y HN 0.607 nan 8.280 nan 0.000 0.459 25 E N -0.585 119.424 120.200 -0.318 0.000 2.444 25 E HA -0.006 4.344 4.350 -0.000 0.000 0.203 25 E C -0.663 175.780 176.600 -0.262 0.000 0.847 25 E CA -0.102 56.095 56.400 -0.339 0.000 1.142 25 E CB 0.377 29.962 29.700 -0.192 0.000 1.125 25 E HN 0.619 nan 8.360 nan 0.000 0.521 26 D N 1.869 122.099 120.400 -0.283 0.000 2.455 26 D HA -0.033 4.607 4.640 -0.000 0.000 0.265 26 D C 0.443 176.818 176.300 0.126 0.000 1.284 26 D CA 0.207 54.123 54.000 -0.140 0.000 0.944 26 D CB 0.563 41.205 40.800 -0.264 0.000 1.121 26 D HN -0.062 nan 8.370 nan 0.000 0.525 27 S N 2.086 117.868 115.700 0.137 0.000 2.584 27 S HA -0.110 4.360 4.470 -0.000 0.000 0.240 27 S C 1.774 176.550 174.600 0.293 0.000 0.975 27 S CA 0.372 58.703 58.200 0.218 0.000 0.949 27 S CB 0.084 63.357 63.200 0.121 0.000 0.761 27 S HN 0.495 nan 8.310 nan 0.000 0.536 28 T N 1.698 116.455 114.554 0.338 0.000 3.067 28 T HA 0.209 4.559 4.350 -0.000 0.000 0.261 28 T C 0.086 175.003 174.700 0.361 0.000 1.110 28 T CA 0.175 62.458 62.100 0.305 0.000 1.113 28 T CB -0.258 68.774 68.868 0.273 0.000 0.917 28 T HN 0.244 nan 8.240 nan 0.000 0.499 29 F N 2.976 123.018 119.950 0.154 0.000 2.495 29 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 29 F C 0.652 176.415 175.800 -0.062 0.000 1.090 29 F CA -1.875 56.125 58.000 -0.001 0.000 1.235 29 F CB 0.265 39.297 39.000 0.054 0.000 1.119 29 F HN 0.177 nan 8.300 nan 0.000 0.562 30 D N 1.588 121.817 120.400 -0.285 0.000 2.661 30 D HA 0.418 5.058 4.640 -0.000 0.000 0.228 30 D C -1.456 174.493 176.300 -0.584 0.000 1.183 30 D CA -0.623 53.224 54.000 -0.256 0.000 0.844 30 D CB 0.883 41.645 40.800 -0.064 0.000 1.555 30 D HN 0.441 nan 8.370 nan 0.000 0.453 31 Y N 0.890 120.847 120.300 -0.572 0.000 2.619 31 Y HA -0.109 4.441 4.550 -0.000 0.000 0.046 31 Y C -1.890 173.554 175.900 -0.760 0.000 1.802 31 Y CA 0.290 58.124 58.100 -0.443 0.000 1.332 31 Y CB -0.511 37.757 38.460 -0.320 0.000 1.982 31 Y HN 0.406 nan 8.280 nan 0.000 0.272 32 F N 7.211 126.873 119.950 -0.480 0.000 2.553 32 F HA 0.590 5.117 4.527 -0.000 0.000 0.335 32 F C -2.465 173.147 175.800 -0.313 0.000 1.148 32 F CA -2.410 55.403 58.000 -0.313 0.000 0.963 32 F CB 1.556 40.449 39.000 -0.177 0.000 1.217 32 F HN 0.106 nan 8.300 nan 0.000 0.441 33 P HA 0.383 nan 4.420 nan 0.000 0.287 33 P C -1.426 175.980 177.300 0.177 0.000 1.279 33 P CA -0.674 62.443 63.100 0.028 0.000 0.867 33 P CB 1.646 33.387 31.700 0.068 0.000 1.127 34 W N 0.619 121.967 121.300 0.081 0.000 2.666 34 W HA 0.509 5.169 4.660 -0.000 0.000 0.334 34 W C -0.561 176.061 176.519 0.172 0.000 1.051 34 W CA 0.134 57.609 57.345 0.217 0.000 1.224 34 W CB 1.339 30.874 29.460 0.125 0.000 1.405 34 W HN 0.284 nan 8.180 nan 0.000 0.513 35 Y N 1.485 122.062 120.300 0.461 0.000 2.524 35 Y HA 0.572 5.122 4.550 -0.000 0.000 0.344 35 Y C 0.137 176.232 175.900 0.325 0.000 1.012 35 Y CA -1.515 56.788 58.100 0.339 0.000 1.068 35 Y CB 2.097 40.767 38.460 0.350 0.000 1.249 35 Y HN 0.321 nan 8.280 nan 0.000 0.468 36 R N 1.606 122.223 120.500 0.196 0.000 2.476 36 R HA 0.439 4.779 4.340 -0.000 0.000 0.305 36 R C -1.602 174.521 176.300 -0.296 0.000 0.965 36 R CA -0.884 55.110 56.100 -0.177 0.000 0.867 36 R CB 1.533 31.552 30.300 -0.469 0.000 1.176 36 R HN 0.639 nan 8.270 nan 0.000 0.447 37 Q N 4.005 123.658 119.800 -0.244 0.000 2.303 37 Q HA 0.295 4.635 4.340 -0.000 0.000 0.257 37 Q C -1.300 174.541 176.000 -0.265 0.000 0.941 37 Q CA -0.645 55.079 55.803 -0.131 0.000 0.931 37 Q CB 0.998 29.821 28.738 0.141 0.000 1.215 37 Q HN 0.635 nan 8.270 nan 0.000 0.437 38 F N 5.468 125.393 119.950 -0.041 0.000 2.411 38 F HA 0.283 4.810 4.527 -0.000 0.000 0.350 38 F C -1.546 174.238 175.800 -0.026 0.000 1.114 38 F CA -2.276 55.693 58.000 -0.052 0.000 1.135 38 F CB 1.057 40.040 39.000 -0.028 0.000 1.120 38 F HN 0.445 nan 8.300 nan 0.000 0.495 39 P HA -0.123 nan 4.420 nan 0.000 0.255 39 P C 0.638 177.990 177.300 0.086 0.000 1.141 39 P CA 1.294 64.453 63.100 0.098 0.000 0.767 39 P CB -0.091 31.656 31.700 0.078 0.000 0.726 40 G N 1.945 110.784 108.800 0.064 0.000 2.148 40 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 40 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 40 G C -0.013 174.922 174.900 0.059 0.000 0.981 40 G CA 0.062 45.193 45.100 0.050 0.000 0.670 40 G HN 0.599 nan 8.290 nan 0.000 0.528 41 K N -0.181 120.270 120.400 0.085 0.000 2.466 41 K HA 0.660 4.980 4.320 -0.000 0.000 0.260 41 K C 0.262 176.910 176.600 0.079 0.000 1.011 41 K CA -0.245 56.096 56.287 0.090 0.000 0.871 41 K CB 1.660 34.243 32.500 0.139 0.000 1.404 41 K HN 0.454 nan 8.250 nan 0.000 0.450 42 S N 0.610 116.349 115.700 0.065 0.000 2.603 42 S HA 0.346 4.816 4.470 -0.000 0.000 0.268 42 S C -2.367 172.268 174.600 0.059 0.000 1.317 42 S CA -1.018 57.207 58.200 0.041 0.000 1.012 42 S CB 0.058 63.275 63.200 0.028 0.000 0.926 42 S HN 0.273 nan 8.310 nan 0.000 0.539 43 P HA 0.499 nan 4.420 nan 0.000 0.271 43 P C -1.057 176.359 177.300 0.193 0.000 1.218 43 P CA -0.292 62.868 63.100 0.099 0.000 0.780 43 P CB 0.545 32.223 31.700 -0.036 0.000 0.901 44 A N 2.101 125.067 122.820 0.243 0.000 2.515 44 A HA 0.570 4.890 4.320 -0.000 0.000 0.298 44 A C -0.814 176.755 177.584 -0.024 0.000 1.059 44 A CA -0.701 51.441 52.037 0.175 0.000 0.698 44 A CB 0.771 19.811 19.000 0.066 0.000 1.289 44 A HN 0.525 nan 8.150 nan 0.000 0.404 45 L N 0.907 121.894 121.223 -0.394 0.000 2.461 45 L HA 0.714 5.054 4.340 -0.000 0.000 0.259 45 L C -0.314 176.311 176.870 -0.409 0.000 1.248 45 L CA 0.390 54.660 54.840 -0.950 0.000 0.823 45 L CB 0.707 42.352 42.059 -0.689 0.000 1.111 45 L HN 1.022 nan 8.230 nan 0.000 0.516 46 L N 3.243 124.263 121.223 -0.338 0.000 4.497 46 L HA 0.294 4.634 4.340 -0.000 0.000 0.256 46 L C -1.171 175.613 176.870 -0.143 0.000 1.069 46 L CA -0.450 54.253 54.840 -0.229 0.000 1.292 46 L CB -0.005 41.907 42.059 -0.245 0.000 1.996 46 L HN 0.668 nan 8.230 nan 0.000 0.646 47 I N 3.296 123.789 120.570 -0.128 0.000 7.683 47 I HA -0.219 3.951 4.170 -0.000 0.000 0.126 47 I C 0.316 176.446 176.117 0.021 0.000 1.653 47 I CA 1.404 62.662 61.300 -0.070 0.000 2.302 47 I CB -0.534 37.408 38.000 -0.097 0.000 3.342 47 I HN 0.798 nan 8.210 nan 0.000 0.243 48 A N 8.064 130.862 122.820 -0.037 0.000 2.356 48 A HA 0.998 5.318 4.320 -0.000 0.000 0.323 48 A C -0.428 177.023 177.584 -0.222 0.000 1.119 48 A CA -0.536 51.411 52.037 -0.150 0.000 0.790 48 A CB 2.042 20.857 19.000 -0.308 0.000 1.273 48 A HN 0.590 nan 8.150 nan 0.000 0.452 49 I N 0.534 120.907 120.570 -0.328 0.000 2.913 49 I HA 0.395 4.565 4.170 -0.000 0.000 0.302 49 I C -0.205 175.770 176.117 -0.238 0.000 1.246 49 I CA -0.316 60.855 61.300 -0.215 0.000 1.010 49 I CB 2.682 40.636 38.000 -0.076 0.000 1.259 49 I HN 0.825 nan 8.210 nan 0.000 0.434 50 S N 4.825 120.458 115.700 -0.113 0.000 2.532 50 S HA 0.450 4.920 4.470 -0.000 0.000 0.301 50 S C 0.866 175.346 174.600 -0.201 0.000 1.083 50 S CA -0.835 57.351 58.200 -0.024 0.000 1.025 50 S CB 1.578 64.861 63.200 0.138 0.000 1.056 50 S HN 0.606 nan 8.310 nan 0.000 0.494 51 L N 2.129 123.199 121.223 -0.254 0.000 2.351 51 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 51 L C 2.069 178.869 176.870 -0.116 0.000 1.127 51 L CA 0.890 55.477 54.840 -0.423 0.000 0.786 51 L CB -1.381 40.647 42.059 -0.053 0.000 0.914 51 L HN 0.527 nan 8.230 nan 0.000 0.443 52 V N 0.054 119.942 119.914 -0.043 0.000 2.250 52 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 52 V C 1.877 177.980 176.094 0.015 0.000 1.060 52 V CA 2.022 64.326 62.300 0.008 0.000 1.030 52 V CB -0.780 31.053 31.823 0.016 0.000 0.643 52 V HN 0.828 nan 8.190 nan 0.000 0.445 53 S N -0.857 114.839 115.700 -0.007 0.000 2.768 53 S HA 0.369 4.839 4.470 -0.000 0.000 0.300 53 S C 0.206 174.835 174.600 0.048 0.000 1.122 53 S CA -0.478 57.735 58.200 0.021 0.000 0.995 53 S CB 1.590 64.796 63.200 0.010 0.000 1.195 53 S HN 0.297 nan 8.310 nan 0.000 0.547 54 N N 0.129 118.882 118.700 0.088 0.000 2.299 54 N HA 0.384 5.124 4.740 -0.000 0.000 0.246 54 N C -1.034 174.562 175.510 0.144 0.000 1.254 54 N CA -0.102 53.051 53.050 0.172 0.000 0.879 54 N CB 0.429 39.030 38.487 0.189 0.000 1.214 54 N HN 0.673 nan 8.380 nan 0.000 0.510 55 K N 0.167 120.587 120.400 0.034 0.000 2.660 55 K HA 0.302 4.622 4.320 -0.000 0.000 0.285 55 K C -1.972 174.551 176.600 -0.129 0.000 0.997 55 K CA -0.543 55.683 56.287 -0.101 0.000 0.861 55 K CB 1.568 34.033 32.500 -0.059 0.000 1.469 55 K HN -0.078 nan 8.250 nan 0.000 0.395 56 K N 2.071 122.337 120.400 -0.224 0.000 2.570 56 K HA 0.261 4.581 4.320 -0.000 0.000 0.256 56 K C -1.847 174.645 176.600 -0.181 0.000 0.939 56 K CA -0.451 55.746 56.287 -0.150 0.000 0.833 56 K CB 1.499 33.936 32.500 -0.105 0.000 1.318 56 K HN 0.527 nan 8.250 nan 0.000 0.433 57 E N 2.554 122.685 120.200 -0.114 0.000 2.256 57 E HA 0.375 4.725 4.350 -0.000 0.000 0.267 57 E C -1.326 175.257 176.600 -0.028 0.000 0.892 57 E CA -1.069 55.279 56.400 -0.088 0.000 0.775 57 E CB 2.326 31.979 29.700 -0.079 0.000 1.207 57 E HN 0.604 nan 8.360 nan 0.000 0.420 58 D N 0.649 121.058 120.400 0.015 0.000 2.474 58 D HA 0.334 4.974 4.640 -0.000 0.000 0.234 58 D C -0.219 176.150 176.300 0.116 0.000 1.323 58 D CA 0.530 54.566 54.000 0.060 0.000 0.915 58 D CB 0.370 41.209 40.800 0.066 0.000 1.487 58 D HN 0.774 nan 8.370 nan 0.000 0.524 62 F N 2.840 122.745 119.950 -0.076 0.000 2.472 62 F HA 0.426 4.953 4.527 -0.000 0.000 0.364 62 F C 0.499 176.197 175.800 -0.170 0.000 1.090 62 F CA 0.333 58.255 58.000 -0.129 0.000 1.188 62 F CB 1.534 40.464 39.000 -0.117 0.000 1.105 62 F HN -0.198 nan 8.300 nan 0.000 0.536 63 T N 4.997 119.508 114.554 -0.072 0.000 2.952 63 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 63 T C -0.614 173.836 174.700 -0.417 0.000 1.064 63 T CA -0.598 61.330 62.100 -0.287 0.000 1.008 63 T CB 1.466 70.087 68.868 -0.411 0.000 1.078 63 T HN 0.282 nan 8.240 nan 0.000 0.459 64 I N 2.901 123.190 120.570 -0.468 0.000 2.404 64 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 64 I C -1.094 174.734 176.117 -0.480 0.000 0.992 64 I CA -0.785 60.307 61.300 -0.347 0.000 1.149 64 I CB 1.416 39.347 38.000 -0.115 0.000 1.315 64 I HN 0.545 nan 8.210 nan 0.000 0.446 65 F N 6.025 125.949 119.950 -0.044 0.000 2.449 65 F HA 0.432 4.959 4.527 -0.000 0.000 0.342 65 F C -0.365 175.494 175.800 0.098 0.000 1.127 65 F CA -0.649 57.337 58.000 -0.023 0.000 0.975 65 F CB 1.593 40.503 39.000 -0.149 0.000 1.146 65 F HN 0.252 nan 8.300 nan 0.000 0.444 66 F N 4.390 124.418 119.950 0.130 0.000 2.508 66 F HA 0.428 4.955 4.527 -0.000 0.000 0.325 66 F C -0.810 175.032 175.800 0.070 0.000 1.090 66 F CA -0.606 57.431 58.000 0.063 0.000 0.945 66 F CB 1.213 40.213 39.000 -0.001 0.000 1.156 66 F HN 0.430 nan 8.300 nan 0.000 0.463 67 N N 5.492 123.834 118.700 -0.597 0.000 2.399 67 N HA 0.178 4.918 4.740 -0.000 0.000 0.280 67 N C 0.101 175.311 175.510 -0.501 0.000 1.008 67 N CA -0.420 52.431 53.050 -0.332 0.000 0.894 67 N CB 1.823 40.177 38.487 -0.222 0.000 1.273 67 N HN 0.719 nan 8.380 nan 0.000 0.486 68 K N 2.130 122.496 120.400 -0.056 0.000 1.992 68 K HA -0.064 4.256 4.320 -0.000 0.000 0.227 68 K C 0.890 177.476 176.600 -0.024 0.000 1.016 68 K CA 1.304 57.659 56.287 0.113 0.000 1.059 68 K CB -0.119 32.499 32.500 0.197 0.000 0.752 68 K HN 0.482 nan 8.250 nan 0.000 0.449 69 R N 1.062 121.552 120.500 -0.017 0.000 2.738 69 R HA -0.026 4.314 4.340 -0.000 0.000 0.275 69 R C -0.539 175.686 176.300 -0.124 0.000 1.121 69 R CA 0.408 56.468 56.100 -0.067 0.000 1.207 69 R CB 0.375 30.654 30.300 -0.037 0.000 1.141 69 R HN 0.611 nan 8.270 nan 0.000 0.571 70 E N 1.441 121.555 120.200 -0.144 0.000 2.260 70 E HA -0.182 4.168 4.350 -0.000 0.000 0.204 70 E C -1.098 175.368 176.600 -0.222 0.000 1.319 70 E CA 0.439 56.750 56.400 -0.148 0.000 0.679 70 E CB -0.599 29.037 29.700 -0.106 0.000 1.158 70 E HN 0.441 nan 8.360 nan 0.000 0.376 71 K N 2.234 122.445 120.400 -0.316 0.000 2.256 71 K HA -0.046 4.274 4.320 -0.000 0.000 0.213 71 K C -0.047 176.354 176.600 -0.332 0.000 1.182 71 K CA 0.678 56.677 56.287 -0.481 0.000 1.224 71 K CB 0.082 31.978 32.500 -1.007 0.000 1.197 71 K HN 0.142 nan 8.250 nan 0.000 0.223 72 K N 1.275 121.493 120.400 -0.304 0.000 2.156 72 K HA 0.548 4.868 4.320 -0.000 0.000 0.254 72 K C -0.924 175.522 176.600 -0.256 0.000 0.950 72 K CA -0.851 55.328 56.287 -0.180 0.000 0.849 72 K CB 1.416 33.847 32.500 -0.114 0.000 1.100 72 K HN 0.119 nan 8.250 nan 0.000 0.434 73 L N 0.151 121.351 121.223 -0.038 0.000 2.424 73 L HA 0.646 4.986 4.340 -0.000 0.000 0.258 73 L C -1.733 175.301 176.870 0.273 0.000 0.995 73 L CA -0.049 54.848 54.840 0.094 0.000 0.821 73 L CB 2.398 44.553 42.059 0.160 0.000 1.383 73 L HN 0.761 nan 8.230 nan 0.000 0.410 74 S N 3.420 119.315 115.700 0.325 0.000 2.584 74 S HA 0.577 5.047 4.470 -0.000 0.000 0.280 74 S C -1.362 173.368 174.600 0.216 0.000 1.162 74 S CA -0.730 57.661 58.200 0.319 0.000 0.951 74 S CB 1.192 64.590 63.200 0.329 0.000 1.108 74 S HN 0.981 nan 8.310 nan 0.000 0.464 75 L N 2.579 123.711 121.223 -0.152 0.000 2.289 75 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 75 L C -0.809 176.037 176.870 -0.040 0.000 1.049 75 L CA 0.148 54.767 54.840 -0.369 0.000 0.804 75 L CB 0.454 41.767 42.059 -1.243 0.000 1.195 75 L HN 0.876 nan 8.230 nan 0.000 0.428 76 H N 5.902 124.861 119.070 -0.184 0.000 2.511 76 H HA 0.464 5.020 4.556 -0.000 0.000 0.328 76 H C -0.757 174.484 175.328 -0.144 0.000 1.044 76 H CA -0.813 55.176 56.048 -0.097 0.000 1.212 76 H CB 1.787 31.596 29.762 0.079 0.000 1.428 76 H HN 0.563 nan 8.280 nan 0.000 0.483 77 I N 3.386 123.899 120.570 -0.095 0.000 2.336 77 I HA 0.106 4.276 4.170 -0.000 0.000 0.292 77 I C 0.321 176.336 176.117 -0.170 0.000 0.991 77 I CA -0.270 60.902 61.300 -0.212 0.000 1.227 77 I CB 1.468 39.342 38.000 -0.209 0.000 1.366 77 I HN 0.522 nan 8.210 nan 0.000 0.466 78 T N 3.763 118.187 114.554 -0.217 0.000 2.928 78 T HA 0.113 4.463 4.350 -0.000 0.000 0.284 78 T C 0.425 175.044 174.700 -0.134 0.000 1.008 78 T CA -0.217 61.806 62.100 -0.128 0.000 1.057 78 T CB 0.930 69.737 68.868 -0.102 0.000 1.018 78 T HN 0.695 nan 8.240 nan 0.000 0.493 79 D N 1.300 121.659 120.400 -0.069 0.000 2.811 79 D HA -0.176 4.464 4.640 -0.000 0.000 0.231 79 D C -0.276 175.999 176.300 -0.042 0.000 1.157 79 D CA 0.426 54.398 54.000 -0.046 0.000 0.716 79 D CB -1.299 39.468 40.800 -0.055 0.000 1.077 79 D HN 0.600 nan 8.370 nan 0.000 0.428 80 S N 0.883 116.556 115.700 -0.045 0.000 3.712 80 S HA -0.154 4.316 4.470 -0.000 0.000 0.442 80 S C 0.618 175.233 174.600 0.024 0.000 1.086 80 S CA 0.402 58.590 58.200 -0.020 0.000 1.356 80 S CB 0.224 63.419 63.200 -0.009 0.000 0.876 80 S HN 0.278 nan 8.310 nan 0.000 0.547 81 Q N 3.439 123.260 119.800 0.035 0.000 2.205 81 Q HA 0.401 4.741 4.340 -0.000 0.000 0.249 81 Q C -2.309 173.744 176.000 0.090 0.000 0.948 81 Q CA -2.475 53.363 55.803 0.058 0.000 0.895 81 Q CB 0.907 29.673 28.738 0.047 0.000 1.249 81 Q HN 0.335 nan 8.270 nan 0.000 0.458 82 P HA 0.041 nan 4.420 nan 0.000 0.275 82 P C 0.233 177.592 177.300 0.098 0.000 1.228 82 P CA 0.552 63.706 63.100 0.091 0.000 0.786 82 P CB 0.911 32.659 31.700 0.080 0.000 0.927 83 G N 2.379 111.250 108.800 0.119 0.000 2.218 83 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 83 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 83 G C 0.658 175.726 174.900 0.280 0.000 0.994 83 G CA 0.002 45.169 45.100 0.110 0.000 0.637 83 G HN 0.465 nan 8.290 nan 0.000 0.505 84 D N 1.194 121.780 120.400 0.309 0.000 2.350 84 D HA 0.207 4.847 4.640 -0.000 0.000 0.213 84 D C 1.448 178.013 176.300 0.441 0.000 1.031 84 D CA 0.899 55.172 54.000 0.454 0.000 0.861 84 D CB 0.191 41.207 40.800 0.360 0.000 0.926 84 D HN 0.523 nan 8.370 nan 0.000 0.520 85 S N 0.433 116.314 115.700 0.303 0.000 2.509 85 S HA 0.539 5.009 4.470 -0.000 0.000 0.287 85 S C 0.244 174.934 174.600 0.150 0.000 1.248 85 S CA -0.520 57.803 58.200 0.205 0.000 1.089 85 S CB 1.467 64.748 63.200 0.134 0.000 0.900 85 S HN 0.235 nan 8.310 nan 0.000 0.496 86 A N 2.975 125.736 122.820 -0.099 0.000 2.588 86 A HA 0.749 5.069 4.320 -0.000 0.000 0.309 86 A C 0.662 178.012 177.584 -0.390 0.000 1.173 86 A CA -0.524 51.297 52.037 -0.360 0.000 0.631 86 A CB -0.122 18.301 19.000 -0.962 0.000 1.364 86 A HN 0.516 nan 8.150 nan 0.000 0.526 87 T N -0.615 113.657 114.554 -0.470 0.000 3.044 87 T HA 0.260 4.610 4.350 -0.000 0.000 0.255 87 T C -0.575 173.893 174.700 -0.386 0.000 1.073 87 T CA 1.032 62.884 62.100 -0.414 0.000 1.125 87 T CB -0.542 68.004 68.868 -0.536 0.000 0.908 87 T HN 0.584 nan 8.240 nan 0.000 0.480 88 Y N 0.454 120.618 120.300 -0.227 0.000 2.734 88 Y HA -0.201 4.349 4.550 -0.000 0.000 0.086 88 Y C -0.397 175.520 175.900 0.029 0.000 1.850 88 Y CA -0.706 57.396 58.100 0.003 0.000 1.222 88 Y CB -1.831 36.680 38.460 0.085 0.000 1.866 88 Y HN 0.216 nan 8.280 nan 0.000 0.293 89 F N 2.336 122.538 119.950 0.420 0.000 2.422 89 F HA 0.505 5.032 4.527 -0.000 0.000 0.333 89 F C 0.405 176.286 175.800 0.135 0.000 1.095 89 F CA -0.792 57.372 58.000 0.273 0.000 1.038 89 F CB 1.240 40.360 39.000 0.200 0.000 1.156 89 F HN 0.482 nan 8.300 nan 0.000 0.483 90 c N 4.171 122.699 118.600 -0.119 0.000 2.264 90 c HA 0.886 5.456 4.570 -0.000 0.000 0.324 90 c C -0.054 173.842 174.090 -0.323 0.000 1.267 90 c CA -0.341 55.403 56.329 -0.975 0.000 1.618 90 c CB -1.323 40.321 42.510 -1.444 0.000 2.278 90 c HN 0.865 nan 8.230 nan 0.000 0.499 91 A N 4.714 127.350 122.820 -0.307 0.000 2.337 91 A HA 0.983 5.303 4.320 -0.000 0.000 0.331 91 A C -0.279 177.195 177.584 -0.185 0.000 1.137 91 A CA -0.033 51.815 52.037 -0.315 0.000 0.807 91 A CB 1.324 19.949 19.000 -0.625 0.000 1.250 91 A HN 1.857 nan 8.150 nan 0.000 0.468 92 A N 0.143 122.876 122.820 -0.145 0.000 2.527 92 A HA 0.978 5.298 4.320 -0.000 0.000 0.293 92 A C -0.269 177.035 177.584 -0.468 0.000 1.117 92 A CA -0.066 51.923 52.037 -0.081 0.000 0.723 92 A CB 1.737 21.027 19.000 0.483 0.000 1.313 92 A HN 1.742 nan 8.150 nan 0.000 0.411 100 S N -0.257 115.331 115.700 -0.187 0.000 2.800 100 S HA 0.328 4.798 4.470 -0.000 0.000 0.266 100 S C 0.099 174.739 174.600 0.067 0.000 1.029 100 S CA -0.217 57.935 58.200 -0.080 0.000 1.302 100 S CB -0.074 63.061 63.200 -0.109 0.000 1.212 100 S HN 1.536 nan 8.310 nan 0.000 0.683 101 F N 3.304 123.147 119.950 -0.178 0.000 2.243 101 F HA -0.181 4.346 4.527 -0.000 0.000 0.461 101 F C -0.259 175.461 175.800 -0.134 0.000 1.214 101 F CA 0.640 58.546 58.000 -0.157 0.000 1.494 101 F CB -1.273 37.654 39.000 -0.122 0.000 2.318 101 F HN 0.394 nan 8.300 nan 0.000 0.749 102 N N 4.008 122.602 118.700 -0.178 0.000 2.724 102 N HA -0.218 4.521 4.740 -0.000 0.000 0.288 102 N C -0.777 174.718 175.510 -0.024 0.000 1.645 102 N CA 1.977 54.968 53.050 -0.098 0.000 1.260 102 N CB -0.026 38.425 38.487 -0.060 0.000 0.937 102 N HN 1.087 nan 8.380 nan 0.000 0.486 103 K N 2.101 122.449 120.400 -0.087 0.000 3.183 103 K HA 0.103 4.423 4.320 -0.000 0.000 0.455 103 K C -1.989 174.492 176.600 -0.199 0.000 1.290 103 K CA -0.431 55.795 56.287 -0.102 0.000 1.021 103 K CB -0.637 31.817 32.500 -0.077 0.000 1.317 103 K HN 0.330 nan 8.250 nan 0.000 0.436 104 L N 2.462 123.529 121.223 -0.260 0.000 2.362 104 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 104 L C -0.043 176.581 176.870 -0.410 0.000 1.002 104 L CA -0.949 53.614 54.840 -0.462 0.000 0.818 104 L CB 2.156 43.723 42.059 -0.820 0.000 1.298 104 L HN 0.492 nan 8.230 nan 0.000 0.420 105 T N 2.151 116.498 114.554 -0.345 0.000 2.733 105 T HA 0.523 4.873 4.350 -0.000 0.000 0.294 105 T C -0.478 174.116 174.700 -0.176 0.000 0.956 105 T CA -0.048 61.985 62.100 -0.111 0.000 0.987 105 T CB -0.001 68.925 68.868 0.097 0.000 0.920 105 T HN 0.143 nan 8.240 nan 0.000 0.470 106 F N 1.655 121.573 119.950 -0.054 0.000 2.379 106 F HA 0.572 5.099 4.527 -0.000 0.000 0.332 106 F C 1.364 177.161 175.800 -0.005 0.000 1.096 106 F CA -0.345 57.608 58.000 -0.079 0.000 1.105 106 F CB 1.034 39.913 39.000 -0.203 0.000 1.189 106 F HN 0.628 nan 8.300 nan 0.000 0.515 107 G N 0.506 109.463 108.800 0.263 0.000 2.494 107 G HA2 0.419 4.379 3.960 -0.000 0.000 0.270 107 G HA3 0.419 4.379 3.960 -0.000 0.000 0.270 107 G C 0.352 175.406 174.900 0.257 0.000 1.423 107 G CA -0.089 45.127 45.100 0.192 0.000 1.055 107 G HN 0.802 nan 8.290 nan 0.000 0.536 108 A N -1.774 121.178 122.820 0.219 0.000 2.308 108 A HA 0.590 4.910 4.320 -0.000 0.000 0.217 108 A C 1.322 179.072 177.584 0.277 0.000 1.216 108 A CA 1.184 53.362 52.037 0.236 0.000 0.864 108 A CB -0.770 18.312 19.000 0.137 0.000 0.902 108 A HN 2.486 nan 8.150 nan 0.000 0.499 109 G N -1.499 107.445 108.800 0.239 0.000 2.755 109 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 109 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 109 G C -0.350 174.506 174.900 -0.074 0.000 1.427 109 G CA -0.165 44.876 45.100 -0.098 0.000 0.873 109 G HN 0.699 nan 8.290 nan 0.000 0.580 110 T N 1.514 116.030 114.554 -0.063 0.000 3.009 110 T HA 0.427 4.777 4.350 -0.000 0.000 0.346 110 T C 0.541 175.241 174.700 -0.001 0.000 1.092 110 T CA -0.555 61.554 62.100 0.016 0.000 1.080 110 T CB 0.800 69.736 68.868 0.113 0.000 1.037 110 T HN 0.785 nan 8.240 nan 0.000 0.487 111 R N 3.505 123.971 120.500 -0.056 0.000 2.449 111 R HA 0.401 4.741 4.340 -0.000 0.000 0.296 111 R C -0.559 175.753 176.300 0.019 0.000 1.047 111 R CA -0.256 55.814 56.100 -0.050 0.000 1.018 111 R CB 0.128 30.391 30.300 -0.061 0.000 0.962 111 R HN 0.465 nan 8.270 nan 0.000 0.428 112 L N 3.514 124.780 121.223 0.071 0.000 2.341 112 L HA 0.821 5.161 4.340 -0.000 0.000 0.267 112 L C -1.628 175.288 176.870 0.077 0.000 1.009 112 L CA -0.387 54.509 54.840 0.093 0.000 0.819 112 L CB 2.337 44.506 42.059 0.184 0.000 1.323 112 L HN 0.744 nan 8.230 nan 0.000 0.425 113 A N 3.428 126.272 122.820 0.040 0.000 2.408 113 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 113 A C -1.517 176.069 177.584 0.003 0.000 1.040 113 A CA -0.510 51.546 52.037 0.032 0.000 0.707 113 A CB 1.608 20.610 19.000 0.003 0.000 1.235 113 A HN 0.757 nan 8.150 nan 0.000 0.418 114 V N 2.408 122.342 119.914 0.033 0.000 2.318 114 V HA 0.464 4.584 4.120 -0.000 0.000 0.271 114 V C 0.650 176.755 176.094 0.019 0.000 1.030 114 V CA -0.426 61.883 62.300 0.014 0.000 0.844 114 V CB 0.455 32.313 31.823 0.059 0.000 1.015 114 V HN 0.956 nan 8.190 nan 0.000 0.460 115 S N 6.647 122.327 115.700 -0.034 0.000 2.531 115 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 115 S C -1.933 172.753 174.600 0.144 0.000 1.305 115 S CA -0.735 57.480 58.200 0.026 0.000 1.058 115 S CB 1.252 64.425 63.200 -0.045 0.000 0.899 115 S HN 0.651 nan 8.310 nan 0.000 0.493 116 P HA 0.563 nan 4.420 nan 0.000 0.346 116 P C -0.680 176.819 177.300 0.331 0.000 1.263 116 P CA -0.468 62.762 63.100 0.217 0.000 0.777 116 P CB 0.207 32.005 31.700 0.163 0.000 1.541 117 Y N 0.000 120.351 120.300 0.085 0.000 2.660 117 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 117 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 117 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758