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 3euk_1_M DATA FIRST_RESID 13 DATA SEQUENCE LAIAIANPIF PQLDSQLRAG RHISIEMLDE HAFLMDFQTE LESFYRRYHV DATA SEQUENCE DLIRAPEGFF YLRPKASTLI ARSAMSEMEM LVGKVLCYLY LXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXSE AVFRFGADXX XXXXXXXXXX XXXXDGEATT 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.722 176.870 -0.247 0.000 1.165 13 L CA 0.000 54.730 54.840 -0.183 0.000 0.813 13 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 14 A N 0.314 123.028 122.820 -0.178 0.000 2.840 14 A HA 0.428 4.748 4.320 0.000 0.000 0.269 14 A C 1.065 178.534 177.584 -0.191 0.000 1.439 14 A CA 0.249 52.178 52.037 -0.179 0.000 1.083 14 A CB -0.469 18.464 19.000 -0.111 0.000 1.019 14 A HN 0.273 nan 8.150 nan 0.000 0.607 15 I N -1.935 118.470 120.570 -0.275 0.000 4.046 15 I HA 0.120 4.290 4.170 0.000 0.000 0.285 15 I C 2.318 178.116 176.117 -0.532 0.000 1.183 15 I CA 1.254 62.365 61.300 -0.314 0.000 1.337 15 I CB -1.156 36.708 38.000 -0.227 0.000 1.478 15 I HN 0.299 nan 8.210 nan 0.000 0.452 16 A N 1.175 123.547 122.820 -0.747 0.000 2.072 16 A HA 0.070 4.390 4.320 0.000 0.000 0.216 16 A C 2.229 179.518 177.584 -0.493 0.000 1.156 16 A CA 0.718 52.286 52.037 -0.781 0.000 0.701 16 A CB -0.453 18.026 19.000 -0.868 0.000 0.816 16 A HN 0.309 nan 8.150 nan 0.000 0.458 17 I N -0.132 120.065 120.570 -0.622 0.000 2.142 17 I HA -0.270 3.900 4.170 0.000 0.000 0.240 17 I C 3.010 179.029 176.117 -0.163 0.000 1.078 17 I CA 1.060 61.992 61.300 -0.613 0.000 1.343 17 I CB -0.505 37.123 38.000 -0.621 0.000 1.046 17 I HN 0.344 nan 8.210 nan 0.000 0.405 18 A N 0.748 123.471 122.820 -0.161 0.000 1.873 18 A HA -0.238 4.082 4.320 0.000 0.000 0.218 18 A C 1.387 178.958 177.584 -0.021 0.000 1.193 18 A CA 1.314 53.309 52.037 -0.069 0.000 0.629 18 A CB -0.972 17.980 19.000 -0.080 0.000 0.826 18 A HN 0.538 nan 8.150 nan 0.000 0.447 19 N N 0.682 119.364 118.700 -0.030 0.000 2.131 19 N HA -0.048 4.692 4.740 0.000 0.000 0.276 19 N C -2.298 173.229 175.510 0.027 0.000 1.295 19 N CA -0.438 52.619 53.050 0.013 0.000 0.818 19 N CB 0.595 39.132 38.487 0.082 0.000 1.049 19 N HN 0.001 nan 8.380 nan 0.000 0.484 20 P HA 0.052 nan 4.420 nan 0.000 0.269 20 P C 0.488 177.759 177.300 -0.048 0.000 1.376 20 P CA 0.345 63.436 63.100 -0.015 0.000 0.775 20 P CB 0.186 31.869 31.700 -0.027 0.000 1.345 21 I N -2.937 117.597 120.570 -0.061 0.000 4.312 21 I HA 0.033 4.203 4.170 0.000 0.000 0.324 21 I C 1.667 177.784 176.117 -0.000 0.000 1.298 21 I CA 0.072 61.299 61.300 -0.122 0.000 1.231 21 I CB -0.900 36.866 38.000 -0.390 0.000 1.152 21 I HN -0.012 nan 8.210 nan 0.000 0.421 22 F N 4.400 124.330 119.950 -0.033 0.000 2.043 22 F HA -0.134 4.394 4.527 0.000 0.000 0.297 22 F C -0.767 175.038 175.800 0.009 0.000 1.121 22 F CA 2.042 60.044 58.000 0.003 0.000 1.199 22 F CB -2.039 36.925 39.000 -0.060 0.000 0.968 22 F HN 0.004 nan 8.300 nan 0.000 0.478 23 P HA -0.228 nan 4.420 nan 0.000 0.213 23 P C 1.405 178.514 177.300 -0.318 0.000 1.170 23 P CA 2.612 65.367 63.100 -0.576 0.000 0.902 23 P CB -0.320 31.226 31.700 -0.256 0.000 0.789 24 Q N -1.622 118.075 119.800 -0.173 0.000 2.449 24 Q HA -0.151 4.190 4.340 0.000 0.000 0.214 24 Q C 1.439 177.392 176.000 -0.078 0.000 0.986 24 Q CA 0.789 56.530 55.803 -0.105 0.000 0.893 24 Q CB -0.390 28.301 28.738 -0.079 0.000 0.940 24 Q HN 0.214 nan 8.270 nan 0.000 0.477 25 L N -0.920 120.253 121.223 -0.084 0.000 2.878 25 L HA 0.107 4.447 4.340 0.000 0.000 0.253 25 L C 1.250 178.118 176.870 -0.004 0.000 1.135 25 L CA 0.630 55.465 54.840 -0.008 0.000 0.943 25 L CB 0.603 42.700 42.059 0.062 0.000 1.307 25 L HN -0.090 nan 8.230 nan 0.000 0.545 26 D N -0.853 119.459 120.400 -0.148 0.000 2.123 26 D HA -0.118 4.522 4.640 0.000 0.000 0.200 26 D C 1.747 177.990 176.300 -0.095 0.000 0.976 26 D CA 1.537 55.451 54.000 -0.142 0.000 0.831 26 D CB 0.420 40.824 40.800 -0.661 0.000 0.974 26 D HN 0.290 nan 8.370 nan 0.000 0.469 27 S N 0.263 115.887 115.700 -0.127 0.000 2.344 27 S HA -0.186 4.284 4.470 0.000 0.000 0.217 27 S C 1.948 176.521 174.600 -0.045 0.000 1.033 27 S CA 1.085 59.236 58.200 -0.081 0.000 1.017 27 S CB -0.493 62.662 63.200 -0.075 0.000 0.941 27 S HN 0.395 nan 8.310 nan 0.000 0.430 28 Q N 0.403 120.186 119.800 -0.027 0.000 2.325 28 Q HA -0.133 4.208 4.340 0.000 0.000 0.211 28 Q C 1.922 177.923 176.000 0.001 0.000 0.988 28 Q CA 0.976 56.776 55.803 -0.005 0.000 0.887 28 Q CB -0.471 28.277 28.738 0.015 0.000 0.915 28 Q HN 0.527 nan 8.270 nan 0.000 0.440 29 L N -0.713 120.514 121.223 0.007 0.000 2.307 29 L HA -0.022 4.318 4.340 0.000 0.000 0.211 29 L C 1.806 178.636 176.870 -0.066 0.000 1.099 29 L CA 0.518 55.364 54.840 0.009 0.000 0.816 29 L CB -0.123 41.986 42.059 0.083 0.000 0.952 29 L HN 0.090 nan 8.230 nan 0.000 0.455 30 R N 0.241 120.691 120.500 -0.084 0.000 2.313 30 R HA 0.141 4.482 4.340 0.000 0.000 0.199 30 R C 1.467 177.737 176.300 -0.050 0.000 0.958 30 R CA 0.550 56.595 56.100 -0.092 0.000 1.047 30 R CB 0.143 30.390 30.300 -0.087 0.000 0.955 30 R HN 0.209 nan 8.270 nan 0.000 0.481 31 A N 0.192 122.988 122.820 -0.039 0.000 2.431 31 A HA 0.339 4.660 4.320 0.000 0.000 0.239 31 A C 0.954 178.520 177.584 -0.030 0.000 1.230 31 A CA 0.310 52.331 52.037 -0.026 0.000 0.928 31 A CB 0.573 19.561 19.000 -0.020 0.000 1.006 31 A HN 0.270 nan 8.150 nan 0.000 0.520 32 G N 0.007 108.781 108.800 -0.043 0.000 2.452 32 G HA2 -0.192 3.768 3.960 0.000 0.000 0.275 32 G HA3 -0.192 3.768 3.960 0.000 0.000 0.275 32 G C -0.111 174.691 174.900 -0.164 0.000 1.131 32 G CA 0.392 45.449 45.100 -0.073 0.000 1.031 32 G HN 0.759 nan 8.290 nan 0.000 0.511 33 R N -0.529 119.870 120.500 -0.168 0.000 2.919 33 R HA 0.728 5.069 4.340 0.000 0.000 0.260 33 R C -0.578 175.569 176.300 -0.255 0.000 1.067 33 R CA -0.954 55.020 56.100 -0.209 0.000 1.003 33 R CB 1.137 31.419 30.300 -0.031 0.000 1.192 33 R HN 0.348 nan 8.270 nan 0.000 0.488 34 H N 1.740 120.937 119.070 0.211 0.000 2.524 34 H HA 0.334 4.891 4.556 0.000 0.000 0.353 34 H C -0.547 174.958 175.328 0.295 0.000 1.136 34 H CA -0.663 55.577 56.048 0.321 0.000 1.193 34 H CB 1.758 31.732 29.762 0.354 0.000 1.558 34 H HN 0.342 nan 8.280 nan 0.000 0.515 35 I N 1.735 122.591 120.570 0.476 0.000 2.578 35 I HA 0.126 4.296 4.170 0.000 0.000 0.284 35 I C 0.995 177.421 176.117 0.514 0.000 1.156 35 I CA -0.085 61.432 61.300 0.363 0.000 1.165 35 I CB 0.012 38.122 38.000 0.184 0.000 1.567 35 I HN 0.321 nan 8.210 nan 0.000 0.546 36 S N 2.581 118.564 115.700 0.472 0.000 2.534 36 S HA 0.286 4.757 4.470 0.000 0.000 0.241 36 S C 1.456 176.278 174.600 0.369 0.000 1.334 36 S CA 0.246 58.722 58.200 0.459 0.000 0.978 36 S CB 0.399 63.773 63.200 0.290 0.000 0.925 36 S HN 0.534 nan 8.310 nan 0.000 0.522 37 I N 0.489 121.126 120.570 0.113 0.000 3.941 37 I HA 0.100 4.270 4.170 0.000 0.000 0.321 37 I C 1.599 177.700 176.117 -0.027 0.000 1.284 37 I CA 0.327 61.523 61.300 -0.174 0.000 1.226 37 I CB -0.204 37.630 38.000 -0.277 0.000 1.045 37 I HN 0.516 nan 8.210 nan 0.000 0.420 38 E N 1.335 121.572 120.200 0.062 0.000 2.472 38 E HA -0.041 4.309 4.350 0.000 0.000 0.200 38 E C 0.446 177.092 176.600 0.077 0.000 1.046 38 E CA 0.716 57.159 56.400 0.071 0.000 0.871 38 E CB 0.029 29.788 29.700 0.099 0.000 0.806 38 E HN 0.448 nan 8.360 nan 0.000 0.533 39 M N 1.272 120.932 119.600 0.100 0.000 2.325 39 M HA 0.173 4.653 4.480 0.000 0.000 0.305 39 M C 0.764 177.137 176.300 0.122 0.000 1.047 39 M CA -0.147 55.218 55.300 0.107 0.000 0.981 39 M CB 1.181 33.859 32.600 0.130 0.000 1.307 39 M HN 0.068 nan 8.290 nan 0.000 0.418 40 L N 1.413 122.688 121.223 0.087 0.000 2.043 40 L HA -0.240 4.100 4.340 0.000 0.000 0.212 40 L C 1.511 178.452 176.870 0.117 0.000 1.075 40 L CA 1.761 56.657 54.840 0.093 0.000 0.752 40 L CB 0.099 42.193 42.059 0.059 0.000 0.891 40 L HN 0.640 nan 8.230 nan 0.000 0.432 41 D N -0.577 119.874 120.400 0.085 0.000 2.269 41 D HA -0.145 4.495 4.640 0.000 0.000 0.208 41 D C 1.817 178.169 176.300 0.085 0.000 0.963 41 D CA 1.079 55.118 54.000 0.065 0.000 0.864 41 D CB 0.209 41.016 40.800 0.011 0.000 0.936 41 D HN 0.605 nan 8.370 nan 0.000 0.505 42 E N -0.802 119.469 120.200 0.117 0.000 2.206 42 E HA -0.055 4.296 4.350 0.000 0.000 0.195 42 E C 1.987 178.682 176.600 0.159 0.000 0.935 42 E CA 0.055 56.535 56.400 0.135 0.000 0.875 42 E CB 0.186 29.946 29.700 0.099 0.000 0.841 42 E HN 0.240 nan 8.360 nan 0.000 0.477 43 H N 1.280 120.389 119.070 0.064 0.000 2.343 43 H HA 0.134 4.690 4.556 0.000 0.000 0.303 43 H C 1.816 177.156 175.328 0.020 0.000 1.068 43 H CA 1.615 57.670 56.048 0.010 0.000 1.359 43 H CB 0.108 29.926 29.762 0.094 0.000 1.402 43 H HN 0.122 nan 8.280 nan 0.000 0.515 44 A N 0.020 123.037 122.820 0.329 0.000 2.178 44 A HA -0.122 4.198 4.320 0.000 0.000 0.218 44 A C 1.871 179.530 177.584 0.126 0.000 1.157 44 A CA 0.754 52.928 52.037 0.230 0.000 0.689 44 A CB -1.058 18.054 19.000 0.187 0.000 0.787 44 A HN 0.464 nan 8.150 nan 0.000 0.465 45 F N -0.964 118.977 119.950 -0.015 0.000 2.727 45 F HA 0.348 4.875 4.527 0.001 0.000 0.302 45 F C 1.215 176.995 175.800 -0.033 0.000 1.097 45 F CA 0.209 58.214 58.000 0.009 0.000 1.330 45 F CB 0.234 39.275 39.000 0.067 0.000 1.084 45 F HN 0.094 nan 8.300 nan 0.000 0.578 46 L N -0.469 120.625 121.223 -0.215 0.000 2.664 46 L HA 0.084 4.424 4.340 0.000 0.000 0.233 46 L C 1.445 178.083 176.870 -0.388 0.000 1.113 46 L CA 0.037 54.628 54.840 -0.415 0.000 0.896 46 L CB -0.000 41.577 42.059 -0.802 0.000 1.163 46 L HN 0.056 nan 8.230 nan 0.000 0.497 47 M N -1.083 118.333 119.600 -0.306 0.000 2.441 47 M HA 0.028 4.509 4.480 0.000 0.000 0.244 47 M C 1.254 177.395 176.300 -0.265 0.000 1.122 47 M CA 0.852 56.039 55.300 -0.188 0.000 1.041 47 M CB -0.298 32.259 32.600 -0.071 0.000 1.438 47 M HN 0.136 nan 8.290 nan 0.000 0.484 48 D N 0.332 120.458 120.400 -0.455 0.000 2.369 48 D HA 0.042 4.682 4.640 0.000 0.000 0.231 48 D C -0.450 175.271 176.300 -0.965 0.000 0.967 48 D CA 0.685 54.219 54.000 -0.778 0.000 0.905 48 D CB 0.621 40.759 40.800 -1.103 0.000 1.044 48 D HN 0.238 nan 8.370 nan 0.000 0.487 49 F N 1.499 121.226 119.950 -0.372 0.000 2.434 49 F HA 0.362 4.889 4.527 0.000 0.000 0.367 49 F C 1.225 176.850 175.800 -0.292 0.000 1.093 49 F CA -0.594 57.202 58.000 -0.339 0.000 1.085 49 F CB 1.736 40.470 39.000 -0.443 0.000 1.322 49 F HN -0.160 nan 8.300 nan 0.000 0.452 50 Q N 1.007 120.751 119.800 -0.094 0.000 2.606 50 Q HA 0.007 4.347 4.340 0.000 0.000 0.215 50 Q C 1.302 177.267 176.000 -0.058 0.000 0.908 50 Q CA 0.777 56.535 55.803 -0.075 0.000 0.908 50 Q CB 0.455 29.173 28.738 -0.033 0.000 1.120 50 Q HN 0.607 nan 8.270 nan 0.000 0.628 51 T N 1.343 115.866 114.554 -0.051 0.000 2.904 51 T HA -0.074 4.276 4.350 0.000 0.000 0.267 51 T C 1.232 175.898 174.700 -0.057 0.000 1.059 51 T CA 1.408 63.481 62.100 -0.046 0.000 1.137 51 T CB -0.039 68.806 68.868 -0.037 0.000 0.879 51 T HN 0.235 nan 8.240 nan 0.000 0.467 52 E N 1.022 121.182 120.200 -0.066 0.000 2.150 52 E HA 0.094 4.444 4.350 0.000 0.000 0.193 52 E C 1.384 177.900 176.600 -0.140 0.000 0.985 52 E CA 0.527 56.875 56.400 -0.086 0.000 0.814 52 E CB -0.267 29.375 29.700 -0.096 0.000 0.752 52 E HN 0.410 nan 8.360 nan 0.000 0.466 53 L N 0.310 121.418 121.223 -0.192 0.000 2.672 53 L HA 0.170 4.510 4.340 0.000 0.000 0.236 53 L C 1.317 177.921 176.870 -0.444 0.000 1.186 53 L CA 0.337 54.966 54.840 -0.351 0.000 0.977 53 L CB 0.078 41.947 42.059 -0.316 0.000 1.203 53 L HN 0.097 nan 8.230 nan 0.000 0.448 54 E N -1.616 118.463 120.200 -0.201 0.000 2.679 54 E HA -0.028 4.322 4.350 0.000 0.000 0.221 54 E C 1.556 178.161 176.600 0.007 0.000 0.928 54 E CA 0.115 56.465 56.400 -0.083 0.000 1.296 54 E CB 0.602 30.281 29.700 -0.036 0.000 1.235 54 E HN 0.146 nan 8.360 nan 0.000 0.622 55 S N -0.673 115.033 115.700 0.010 0.000 2.503 55 S HA 0.073 4.543 4.470 0.000 0.000 0.215 55 S C 1.154 175.828 174.600 0.125 0.000 1.003 55 S CA -0.119 58.109 58.200 0.048 0.000 0.910 55 S CB -0.025 63.190 63.200 0.025 0.000 0.790 55 S HN 0.374 nan 8.310 nan 0.000 0.514 56 F N 0.972 120.898 119.950 -0.041 0.000 2.374 56 F HA 0.360 4.887 4.527 0.000 0.000 0.291 56 F C 1.380 177.292 175.800 0.186 0.000 1.084 56 F CA 0.510 58.526 58.000 0.026 0.000 1.413 56 F CB -0.212 38.730 39.000 -0.097 0.000 1.099 56 F HN 0.279 nan 8.300 nan 0.000 0.534 57 Y N 0.005 120.276 120.300 -0.048 0.000 2.578 57 Y HA -0.007 4.544 4.550 0.000 0.000 0.297 57 Y C 2.023 177.906 175.900 -0.028 0.000 1.176 57 Y CA -0.167 57.849 58.100 -0.139 0.000 1.315 57 Y CB -0.056 38.390 38.460 -0.025 0.000 1.031 57 Y HN 0.037 nan 8.280 nan 0.000 0.524 58 R N -0.141 120.444 120.500 0.141 0.000 2.156 58 R HA 0.004 4.344 4.340 0.000 0.000 0.207 58 R C 1.905 178.211 176.300 0.010 0.000 1.040 58 R CA 0.202 56.335 56.100 0.056 0.000 1.013 58 R CB -0.061 30.247 30.300 0.013 0.000 0.931 58 R HN 0.169 nan 8.270 nan 0.000 0.465 59 R N -0.261 120.291 120.500 0.088 0.000 2.357 59 R HA -0.082 4.258 4.340 0.000 0.000 0.202 59 R C 0.449 176.825 176.300 0.127 0.000 1.047 59 R CA 0.967 57.105 56.100 0.064 0.000 1.034 59 R CB 0.204 30.547 30.300 0.072 0.000 0.875 59 R HN 0.241 nan 8.270 nan 0.000 0.473 60 Y N -1.794 118.503 120.300 -0.005 0.000 2.500 60 Y HA 0.161 4.711 4.550 0.000 0.000 0.246 60 Y C -0.275 175.771 175.900 0.243 0.000 1.146 60 Y CA -0.562 57.585 58.100 0.078 0.000 1.230 60 Y CB 0.386 38.800 38.460 -0.076 0.000 1.214 60 Y HN 0.091 nan 8.280 nan 0.000 0.526 61 H N -1.762 117.373 119.070 0.108 0.000 2.933 61 H HA -0.057 4.499 4.556 0.000 0.000 0.301 61 H C -1.232 174.135 175.328 0.065 0.000 1.280 61 H CA 0.142 56.229 56.048 0.065 0.000 1.155 61 H CB -1.997 27.787 29.762 0.035 0.000 1.379 61 H HN -0.026 nan 8.280 nan 0.000 0.419 62 V N 0.243 120.249 119.914 0.153 0.000 2.841 62 V HA 0.363 4.483 4.120 0.000 0.000 0.310 62 V C -0.191 175.986 176.094 0.137 0.000 1.090 62 V CA -1.000 61.369 62.300 0.115 0.000 0.930 62 V CB 2.698 34.548 31.823 0.045 0.000 1.014 62 V HN 0.221 nan 8.190 nan 0.000 0.425 63 D N 3.353 123.816 120.400 0.106 0.000 2.344 63 D HA 0.280 4.920 4.640 0.000 0.000 0.239 63 D C 0.174 176.523 176.300 0.082 0.000 1.064 63 D CA -0.306 53.746 54.000 0.087 0.000 0.829 63 D CB 2.796 43.612 40.800 0.026 0.000 1.129 63 D HN 0.460 nan 8.370 nan 0.000 0.506 64 L N 3.971 125.291 121.223 0.162 0.000 3.053 64 L HA 0.117 4.457 4.340 0.000 0.000 0.244 64 L C 0.351 177.198 176.870 -0.038 0.000 1.430 64 L CA -0.132 54.806 54.840 0.164 0.000 1.143 64 L CB -0.687 41.511 42.059 0.232 0.000 1.539 64 L HN 0.326 nan 8.230 nan 0.000 0.442 65 I N 1.182 121.611 120.570 -0.235 0.000 3.153 65 I HA -0.229 3.941 4.170 0.000 0.000 0.330 65 I C 1.067 176.846 176.117 -0.563 0.000 1.198 65 I CA 0.889 61.938 61.300 -0.418 0.000 1.475 65 I CB -0.022 37.623 38.000 -0.592 0.000 1.295 65 I HN 0.477 nan 8.210 nan 0.000 0.540 66 R N 6.748 126.936 120.500 -0.521 0.000 2.332 66 R HA 0.481 4.821 4.340 0.000 0.000 0.306 66 R C -0.422 175.470 176.300 -0.679 0.000 1.117 66 R CA -0.641 54.967 56.100 -0.820 0.000 1.108 66 R CB 0.793 30.654 30.300 -0.733 0.000 1.126 66 R HN 0.769 nan 8.270 nan 0.000 0.548 67 A N 5.690 128.038 122.820 -0.787 0.000 2.587 67 A HA 0.099 4.419 4.320 0.000 0.000 0.235 67 A C -1.248 176.070 177.584 -0.444 0.000 1.044 67 A CA -0.896 50.760 52.037 -0.635 0.000 0.754 67 A CB 0.157 18.394 19.000 -1.271 0.000 0.968 67 A HN 0.658 nan 8.150 nan 0.000 0.509 68 P HA -0.229 nan 4.420 nan 0.000 0.217 68 P C 0.788 178.011 177.300 -0.129 0.000 1.148 68 P CA 1.693 64.704 63.100 -0.148 0.000 0.828 68 P CB 0.073 31.734 31.700 -0.066 0.000 0.783 69 E N -0.556 119.571 120.200 -0.121 0.000 2.494 69 E HA 0.147 4.497 4.350 0.000 0.000 0.193 69 E C 1.246 177.774 176.600 -0.119 0.000 1.074 69 E CA 0.877 57.186 56.400 -0.152 0.000 0.867 69 E CB -0.298 29.198 29.700 -0.339 0.000 0.924 69 E HN 0.303 nan 8.360 nan 0.000 0.502 70 G N 1.981 110.708 108.800 -0.121 0.000 1.929 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 70 G C 0.054 174.946 174.900 -0.013 0.000 2.200 70 G CA -0.329 44.772 45.100 0.002 0.000 1.552 70 G HN 0.352 nan 8.290 nan 0.000 0.498 71 F N 2.466 122.438 119.950 0.036 0.000 2.569 71 F HA 0.474 5.001 4.527 0.000 0.000 0.372 71 F C -0.015 175.882 175.800 0.161 0.000 1.053 71 F CA -1.035 57.087 58.000 0.203 0.000 1.282 71 F CB -0.386 38.680 39.000 0.111 0.000 0.956 71 F HN 0.255 nan 8.300 nan 0.000 0.591 72 F N 2.993 123.058 119.950 0.193 0.000 2.525 72 F HA 0.767 5.294 4.527 0.000 0.000 0.346 72 F C 0.081 176.104 175.800 0.372 0.000 1.072 72 F CA -0.606 57.418 58.000 0.041 0.000 1.033 72 F CB 1.147 40.160 39.000 0.022 0.000 1.324 72 F HN 0.722 nan 8.300 nan 0.000 0.491 73 Y N -2.257 118.264 120.300 0.369 0.000 2.956 73 Y HA 0.661 5.211 4.550 0.000 0.000 0.377 73 Y C -2.520 173.502 175.900 0.204 0.000 1.403 73 Y CA -2.134 56.156 58.100 0.317 0.000 1.107 73 Y CB 0.529 39.300 38.460 0.519 0.000 2.822 73 Y HN 0.393 nan 8.280 nan 0.000 0.363 74 L N 1.514 123.021 121.223 0.474 0.000 2.393 74 L HA 0.692 5.032 4.340 0.000 0.000 0.260 74 L C -0.713 176.359 176.870 0.337 0.000 1.002 74 L CA -1.021 53.972 54.840 0.256 0.000 0.818 74 L CB 2.595 44.707 42.059 0.088 0.000 1.369 74 L HN 0.757 nan 8.230 nan 0.000 0.412 75 R N 2.304 122.927 120.500 0.205 0.000 2.687 75 R HA 0.325 4.665 4.340 0.000 0.000 0.264 75 R C -2.671 173.697 176.300 0.113 0.000 1.715 75 R CA -1.424 54.787 56.100 0.186 0.000 1.633 75 R CB 1.168 31.607 30.300 0.231 0.000 1.353 75 R HN 0.252 nan 8.270 nan 0.000 0.653 76 P HA -0.087 nan 4.420 nan 0.000 0.258 76 P C -0.276 177.069 177.300 0.075 0.000 1.172 76 P CA 0.535 63.679 63.100 0.073 0.000 0.762 76 P CB 0.537 32.265 31.700 0.046 0.000 0.764 77 K N 2.347 122.803 120.400 0.094 0.000 2.410 77 K HA 0.088 4.408 4.320 0.000 0.000 0.259 77 K C 1.536 178.168 176.600 0.053 0.000 1.099 77 K CA 0.321 56.659 56.287 0.085 0.000 0.844 77 K CB -0.131 32.443 32.500 0.124 0.000 1.096 77 K HN 0.355 nan 8.250 nan 0.000 0.504 78 A N 0.409 123.256 122.820 0.045 0.000 1.861 78 A HA -0.028 4.292 4.320 0.000 0.000 0.212 78 A C 1.381 178.957 177.584 -0.012 0.000 1.199 78 A CA 1.061 53.109 52.037 0.019 0.000 0.613 78 A CB -0.136 18.877 19.000 0.022 0.000 0.846 78 A HN 0.463 nan 8.150 nan 0.000 0.446 79 S N 0.555 116.245 115.700 -0.016 0.000 2.704 79 S HA 0.234 4.704 4.470 0.000 0.000 0.241 79 S C 0.367 174.784 174.600 -0.305 0.000 1.264 79 S CA 0.048 58.187 58.200 -0.102 0.000 1.236 79 S CB -0.523 62.648 63.200 -0.048 0.000 0.928 79 S HN 0.605 nan 8.310 nan 0.000 0.492 80 T N 0.456 114.891 114.554 -0.199 0.000 2.770 80 T HA 0.471 4.821 4.350 0.000 0.000 0.281 80 T C 1.150 175.681 174.700 -0.282 0.000 0.981 80 T CA -0.413 61.559 62.100 -0.213 0.000 0.955 80 T CB 0.350 69.231 68.868 0.021 0.000 1.060 80 T HN 0.251 nan 8.240 nan 0.000 0.531 81 L N 0.362 121.512 121.223 -0.122 0.000 2.445 81 L HA 0.361 4.701 4.340 0.000 0.000 0.207 81 L C 0.501 177.367 176.870 -0.006 0.000 1.053 81 L CA -0.102 54.681 54.840 -0.095 0.000 0.841 81 L CB 0.193 42.192 42.059 -0.100 0.000 1.074 81 L HN 0.474 nan 8.230 nan 0.000 0.479 82 I N 1.327 121.943 120.570 0.076 0.000 2.575 82 I HA 0.123 4.293 4.170 0.000 0.000 0.285 82 I C 0.878 177.006 176.117 0.018 0.000 1.085 82 I CA -0.305 61.034 61.300 0.066 0.000 1.403 82 I CB 0.905 38.930 38.000 0.043 0.000 1.409 82 I HN -0.010 nan 8.210 nan 0.000 0.557 83 A N 7.444 130.269 122.820 0.009 0.000 2.531 83 A HA 0.177 4.497 4.320 0.000 0.000 0.236 83 A C 0.542 178.129 177.584 0.005 0.000 1.062 83 A CA 0.065 52.102 52.037 0.001 0.000 0.760 83 A CB 0.090 19.090 19.000 -0.000 0.000 0.995 83 A HN 0.802 nan 8.150 nan 0.000 0.501 84 R N 1.741 122.246 120.500 0.008 0.000 2.621 84 R HA 0.670 5.011 4.340 0.000 0.000 0.292 84 R C -0.618 175.691 176.300 0.015 0.000 0.969 84 R CA -0.184 55.926 56.100 0.017 0.000 0.887 84 R CB 1.622 31.937 30.300 0.024 0.000 1.180 84 R HN 0.806 nan 8.270 nan 0.000 0.450 85 S N 0.764 116.476 115.700 0.020 0.000 2.929 85 S HA 0.723 5.193 4.470 0.000 0.000 0.311 85 S C -1.713 172.903 174.600 0.026 0.000 1.213 85 S CA -0.432 57.780 58.200 0.019 0.000 0.908 85 S CB 1.492 64.700 63.200 0.014 0.000 1.287 85 S HN 0.737 nan 8.310 nan 0.000 0.594 86 A N 1.088 123.923 122.820 0.026 0.000 2.304 86 A HA 0.664 4.984 4.320 0.000 0.000 0.323 86 A C 0.321 177.930 177.584 0.040 0.000 1.195 86 A CA -0.382 51.675 52.037 0.033 0.000 0.826 86 A CB 0.836 19.852 19.000 0.027 0.000 1.184 86 A HN 0.672 nan 8.150 nan 0.000 0.496 87 M N 1.916 121.551 119.600 0.059 0.000 2.153 87 M HA 0.225 4.706 4.480 0.000 0.000 0.257 87 M C 1.011 177.343 176.300 0.054 0.000 1.107 87 M CA 2.010 57.357 55.300 0.077 0.000 1.109 87 M CB -0.497 32.188 32.600 0.142 0.000 1.240 87 M HN 1.092 nan 8.290 nan 0.000 0.436 88 S N -3.001 112.733 115.700 0.055 0.000 2.621 88 S HA 0.096 4.566 4.470 0.000 0.000 0.281 88 S C -0.326 174.288 174.600 0.023 0.000 1.116 88 S CA 0.081 58.298 58.200 0.028 0.000 1.121 88 S CB -0.703 62.504 63.200 0.011 0.000 1.249 88 S HN 0.493 nan 8.310 nan 0.000 0.446 89 E N 0.366 120.566 120.200 -0.000 0.000 2.378 89 E HA 0.192 4.542 4.350 0.000 0.000 0.200 89 E C 1.843 178.417 176.600 -0.042 0.000 0.882 89 E CA 0.171 56.563 56.400 -0.013 0.000 1.061 89 E CB -0.143 29.552 29.700 -0.009 0.000 1.049 89 E HN 0.548 nan 8.360 nan 0.000 0.494 90 M N 1.536 121.114 119.600 -0.037 0.000 2.337 90 M HA -0.182 4.299 4.480 0.000 0.000 0.261 90 M C 1.498 177.755 176.300 -0.071 0.000 1.067 90 M CA 1.652 56.923 55.300 -0.049 0.000 1.074 90 M CB 0.117 32.697 32.600 -0.035 0.000 1.395 90 M HN 0.056 nan 8.290 nan 0.000 0.431 91 E N -0.480 119.677 120.200 -0.072 0.000 2.190 91 E HA -0.088 4.262 4.350 0.000 0.000 0.191 91 E C 1.786 178.258 176.600 -0.214 0.000 0.978 91 E CA 0.908 57.244 56.400 -0.106 0.000 0.839 91 E CB 0.051 29.719 29.700 -0.054 0.000 0.787 91 E HN 0.560 nan 8.360 nan 0.000 0.473 92 M N 0.573 120.071 119.600 -0.171 0.000 2.509 92 M HA 0.114 4.595 4.480 0.000 0.000 0.250 92 M C 1.653 177.820 176.300 -0.221 0.000 1.132 92 M CA 0.262 55.417 55.300 -0.243 0.000 1.080 92 M CB 0.538 33.130 32.600 -0.014 0.000 1.408 92 M HN 0.131 nan 8.290 nan 0.000 0.484 93 L N -0.376 120.752 121.223 -0.158 0.000 2.509 93 L HA 0.058 4.398 4.340 0.000 0.000 0.222 93 L C 1.034 177.799 176.870 -0.175 0.000 1.123 93 L CA 0.324 55.083 54.840 -0.134 0.000 0.856 93 L CB 0.306 42.309 42.059 -0.093 0.000 0.985 93 L HN 0.025 nan 8.230 nan 0.000 0.456 94 V N -0.272 119.509 119.914 -0.223 0.000 3.633 94 V HA 0.159 4.279 4.120 0.000 0.000 0.283 94 V C 1.800 177.648 176.094 -0.411 0.000 1.305 94 V CA 1.011 63.171 62.300 -0.234 0.000 1.153 94 V CB 0.260 31.974 31.823 -0.180 0.000 0.950 94 V HN 0.584 nan 8.190 nan 0.000 0.432 95 G N -0.613 107.812 108.800 -0.624 0.000 2.780 95 G HA2 0.031 3.992 3.960 0.000 0.000 0.198 95 G HA3 0.031 3.992 3.960 0.000 0.000 0.198 95 G C 1.398 175.994 174.900 -0.506 0.000 1.067 95 G CA -0.034 44.336 45.100 -1.217 0.000 0.765 95 G HN 0.377 nan 8.290 nan 0.000 0.581 96 K N 0.525 120.775 120.400 -0.250 0.000 2.148 96 K HA 0.043 4.363 4.320 0.000 0.000 0.204 96 K C 2.250 178.815 176.600 -0.058 0.000 1.050 96 K CA 0.896 57.144 56.287 -0.065 0.000 0.942 96 K CB 0.076 32.547 32.500 -0.050 0.000 0.724 96 K HN 0.209 nan 8.250 nan 0.000 0.446 97 V N 1.000 120.860 119.914 -0.089 0.000 2.788 97 V HA -0.107 4.013 4.120 0.000 0.000 0.251 97 V C 1.779 177.897 176.094 0.041 0.000 1.068 97 V CA 0.730 63.029 62.300 -0.002 0.000 1.090 97 V CB -0.136 31.659 31.823 -0.046 0.000 0.710 97 V HN 0.213 nan 8.190 nan 0.000 0.467 98 L N -0.077 121.109 121.223 -0.061 0.000 2.622 98 L HA -0.012 4.328 4.340 0.000 0.000 0.233 98 L C 1.798 178.645 176.870 -0.039 0.000 1.156 98 L CA 1.581 56.393 54.840 -0.047 0.000 0.866 98 L CB -0.466 41.515 42.059 -0.129 0.000 0.980 98 L HN 0.491 nan 8.230 nan 0.000 0.448 99 C N -2.268 117.006 119.300 -0.043 0.000 3.183 99 C HA 0.182 4.642 4.460 0.000 0.000 0.285 99 C C 2.005 176.991 174.990 -0.007 0.000 1.313 99 C CA -0.448 58.488 59.018 -0.136 0.000 1.711 99 C CB -1.011 26.607 27.740 -0.203 0.000 2.135 99 C HN 0.666 nan 8.230 nan 0.000 0.651 100 Y N 0.500 120.764 120.300 -0.060 0.000 2.396 100 Y HA 0.361 4.911 4.550 0.000 0.000 0.292 100 Y C 1.879 177.777 175.900 -0.003 0.000 1.128 100 Y CA 1.072 59.149 58.100 -0.038 0.000 1.194 100 Y CB 0.074 38.510 38.460 -0.041 0.000 1.124 100 Y HN 0.172 nan 8.280 nan 0.000 0.543 101 L N -0.541 120.685 121.223 0.006 0.000 2.554 101 L HA -0.105 4.235 4.340 0.000 0.000 0.226 101 L C 1.237 178.092 176.870 -0.025 0.000 1.137 101 L CA 0.662 55.467 54.840 -0.058 0.000 0.863 101 L CB -0.324 41.757 42.059 0.037 0.000 0.985 101 L HN 0.293 nan 8.230 nan 0.000 0.451 102 Y N 0.084 120.320 120.300 -0.108 0.000 2.510 102 Y HA 0.202 4.752 4.550 0.000 0.000 0.273 102 Y C 1.051 176.903 175.900 -0.080 0.000 1.119 102 Y CA 0.219 58.278 58.100 -0.069 0.000 1.286 102 Y CB 0.477 38.895 38.460 -0.070 0.000 1.061 102 Y HN -0.017 nan 8.280 nan 0.000 0.542 182 E N 1.192 121.303 120.200 -0.149 0.000 2.371 182 E HA 0.257 4.607 4.350 0.000 0.000 0.194 182 E C 1.604 177.631 176.600 -0.955 0.000 1.012 182 E CA 0.681 56.860 56.400 -0.370 0.000 0.860 182 E CB -0.162 29.428 29.700 -0.185 0.000 0.811 182 E HN 0.615 nan 8.360 nan 0.000 0.502 183 A N 0.717 123.060 122.820 -0.794 0.000 2.285 183 A HA -0.109 4.211 4.320 0.000 0.000 0.214 183 A C 1.934 178.925 177.584 -0.989 0.000 1.188 183 A CA 0.963 52.322 52.037 -1.129 0.000 0.707 183 A CB -0.278 18.554 19.000 -0.279 0.000 0.771 183 A HN 0.230 nan 8.150 nan 0.000 0.488 184 V N -1.783 117.776 119.914 -0.593 0.000 3.376 184 V HA 0.248 4.368 4.120 0.000 0.000 0.313 184 V C 0.831 176.806 176.094 -0.198 0.000 1.393 184 V CA 0.124 62.306 62.300 -0.196 0.000 1.125 184 V CB -0.711 31.010 31.823 -0.169 0.000 1.037 184 V HN 0.472 nan 8.190 nan 0.000 0.440 185 F N -0.122 119.462 119.950 -0.610 0.000 2.743 185 F HA 0.301 4.828 4.527 0.000 0.000 0.297 185 F C 2.239 177.979 175.800 -0.099 0.000 1.131 185 F CA 0.420 58.286 58.000 -0.223 0.000 1.426 185 F CB -0.160 38.819 39.000 -0.035 0.000 1.116 185 F HN 0.090 nan 8.300 nan 0.000 0.583 186 R N -0.709 119.710 120.500 -0.135 0.000 2.090 186 R HA -0.075 4.265 4.340 0.000 0.000 0.228 186 R C 1.293 177.463 176.300 -0.216 0.000 1.110 186 R CA 0.963 56.964 56.100 -0.164 0.000 0.973 186 R CB -0.460 29.558 30.300 -0.469 0.000 0.869 186 R HN 0.164 nan 8.270 nan 0.000 0.440 187 F N -0.153 119.748 119.950 -0.083 0.000 2.754 187 F HA 0.064 4.591 4.527 0.000 0.000 0.298 187 F C 1.283 177.048 175.800 -0.058 0.000 1.234 187 F CA 0.516 58.471 58.000 -0.075 0.000 1.460 187 F CB 0.048 38.984 39.000 -0.107 0.000 1.120 187 F HN 0.018 nan 8.300 nan 0.000 0.592 188 G N -0.654 108.192 108.800 0.078 0.000 5.102 188 G HA2 0.429 4.389 3.960 0.000 0.000 0.212 188 G HA3 0.429 4.389 3.960 0.000 0.000 0.212 188 G C 0.488 175.427 174.900 0.065 0.000 0.832 188 G CA 0.096 45.230 45.100 0.056 0.000 0.718 188 G HN 0.220 nan 8.290 nan 0.000 0.506 189 A N 0.739 123.596 122.820 0.060 0.000 2.411 189 A HA 0.486 4.806 4.320 0.000 0.000 0.251 189 A C 0.707 178.323 177.584 0.053 0.000 1.317 189 A CA 0.320 52.396 52.037 0.065 0.000 0.904 189 A CB -0.137 18.898 19.000 0.057 0.000 0.993 189 A HN 0.481 nan 8.150 nan 0.000 0.504 208 G N 1.400 110.227 108.800 0.046 0.000 2.182 208 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 208 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 208 G C 0.743 175.680 174.900 0.062 0.000 1.042 208 G CA 0.355 45.486 45.100 0.051 0.000 0.775 208 G HN 0.236 nan 8.290 nan 0.000 0.501 209 E N -0.790 119.445 120.200 0.058 0.000 2.340 209 E HA 0.458 4.808 4.350 0.000 0.000 0.194 209 E C 1.382 178.007 176.600 0.041 0.000 0.996 209 E CA 1.164 57.599 56.400 0.059 0.000 0.869 209 E CB 0.635 30.369 29.700 0.057 0.000 0.835 209 E HN 1.167 nan 8.360 nan 0.000 0.493 210 A N -0.106 122.738 122.820 0.040 0.000 2.533 210 A HA 0.752 5.072 4.320 0.000 0.000 0.293 210 A C -0.714 176.890 177.584 0.034 0.000 1.228 210 A CA -0.425 51.634 52.037 0.037 0.000 0.689 210 A CB 1.792 20.815 19.000 0.037 0.000 1.303 210 A HN -0.031 nan 8.150 nan 0.000 0.444 211 T N -0.284 114.289 114.554 0.031 0.000 2.840 211 T HA 0.554 4.904 4.350 0.000 0.000 0.317 211 T C -0.138 174.575 174.700 0.023 0.000 1.401 211 T CA 0.187 62.302 62.100 0.026 0.000 1.028 211 T CB 1.532 70.415 68.868 0.025 0.000 1.317 211 T HN 1.068 nan 8.240 nan 0.000 0.495 212 T N 0.000 114.565 114.554 0.019 0.000 3.816 212 T HA 0.000 4.350 4.350 0.000 0.000 0.228 212 T CA 0.000 62.109 62.100 0.015 0.000 1.349 212 T CB 0.000 68.876 68.868 0.013 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658