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 2ewc_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.678 174.700 -0.036 0.000 1.109 3 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 3 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 4 I N 4.808 125.359 120.570 -0.031 0.000 2.618 4 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 4 I C 0.967 177.065 176.117 -0.032 0.000 1.146 4 I CA -0.010 61.277 61.300 -0.022 0.000 1.425 4 I CB 0.533 38.523 38.000 -0.017 0.000 1.383 4 I HN 0.439 nan 8.210 nan 0.000 0.562 5 R N 6.568 127.059 120.500 -0.016 0.000 2.393 5 R HA 0.585 4.925 4.340 -0.000 0.000 0.310 5 R C -0.787 175.457 176.300 -0.094 0.000 0.968 5 R CA -0.824 55.217 56.100 -0.099 0.000 0.867 5 R CB 1.561 31.813 30.300 -0.080 0.000 1.124 5 R HN 0.526 nan 8.270 nan 0.000 0.450 6 R N 2.682 123.047 120.500 -0.225 0.000 2.437 6 R HA 0.354 4.694 4.340 -0.000 0.000 0.310 6 R C -1.123 175.042 176.300 -0.225 0.000 0.955 6 R CA -0.546 55.495 56.100 -0.097 0.000 0.851 6 R CB 1.309 31.587 30.300 -0.038 0.000 1.161 6 R HN 0.515 nan 8.270 nan 0.000 0.446 7 Y N 0.133 120.475 120.300 0.070 0.000 2.562 7 Y HA 0.160 4.710 4.550 -0.000 0.000 0.343 7 Y C 0.348 176.281 175.900 0.056 0.000 1.025 7 Y CA -1.056 57.081 58.100 0.061 0.000 1.082 7 Y CB 1.585 40.088 38.460 0.071 0.000 1.264 7 Y HN 0.650 nan 8.280 nan 0.000 0.478 8 D N 0.252 120.776 120.400 0.207 0.000 2.699 8 D HA -0.152 4.488 4.640 -0.000 0.000 0.239 8 D C -1.239 175.129 176.300 0.114 0.000 1.136 8 D CA 0.301 54.381 54.000 0.133 0.000 0.668 8 D CB -0.730 40.140 40.800 0.117 0.000 1.060 8 D HN 0.233 nan 8.370 nan 0.000 0.429 9 V N 1.301 121.266 119.914 0.085 0.000 2.637 9 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 9 V C 0.992 177.097 176.094 0.019 0.000 1.046 9 V CA -0.208 62.128 62.300 0.060 0.000 1.066 9 V CB 1.459 33.297 31.823 0.025 0.000 0.968 9 V HN 0.407 nan 8.190 nan 0.000 0.483 10 N N 3.525 122.199 118.700 -0.044 0.000 2.518 10 N HA 0.209 4.949 4.740 -0.000 0.000 0.254 10 N C 0.711 176.105 175.510 -0.195 0.000 0.979 10 N CA -0.391 52.558 53.050 -0.167 0.000 0.930 10 N CB 1.587 39.852 38.487 -0.371 0.000 1.152 10 N HN 0.624 nan 8.380 nan 0.000 0.505 11 E N 1.683 121.822 120.200 -0.102 0.000 2.158 11 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 11 E C 0.250 176.804 176.600 -0.076 0.000 0.982 11 E CA 0.810 57.166 56.400 -0.073 0.000 0.823 11 E CB 0.417 30.093 29.700 -0.040 0.000 0.766 11 E HN 0.620 nan 8.360 nan 0.000 0.468 12 D N 0.518 120.870 120.400 -0.080 0.000 2.117 12 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 12 D C 1.743 177.999 176.300 -0.073 0.000 0.982 12 D CA 0.762 54.727 54.000 -0.059 0.000 0.828 12 D CB 0.055 40.832 40.800 -0.038 0.000 0.967 12 D HN 0.030 nan 8.370 nan 0.000 0.464 13 R N -0.121 120.285 120.500 -0.158 0.000 2.300 13 R HA 0.140 4.480 4.340 -0.000 0.000 0.199 13 R C 1.042 177.267 176.300 -0.125 0.000 0.920 13 R CA 0.468 56.479 56.100 -0.147 0.000 1.046 13 R CB 0.001 30.146 30.300 -0.259 0.000 0.984 13 R HN 0.144 nan 8.270 nan 0.000 0.493 14 G N 2.821 111.534 108.800 -0.145 0.000 2.314 14 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 14 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 14 G C -0.355 174.555 174.900 0.016 0.000 1.059 14 G CA 1.156 46.224 45.100 -0.053 0.000 0.982 14 G HN 0.684 nan 8.290 nan 0.000 0.505 15 H N -2.704 116.388 119.070 0.036 0.000 2.977 15 H HA 0.845 5.401 4.556 -0.000 0.000 0.350 15 H C -0.485 174.854 175.328 0.017 0.000 1.238 15 H CA -0.672 55.395 56.048 0.033 0.000 1.124 15 H CB 0.897 30.687 29.762 0.046 0.000 1.866 15 H HN 0.101 nan 8.280 nan 0.000 0.550 16 T N 1.239 115.960 114.554 0.280 0.000 2.786 16 T HA 0.367 4.717 4.350 -0.000 0.000 0.283 16 T C 1.397 176.190 174.700 0.154 0.000 0.992 16 T CA -0.140 62.078 62.100 0.196 0.000 0.954 16 T CB 1.387 70.332 68.868 0.129 0.000 0.934 16 T HN 0.911 nan 8.240 nan 0.000 0.440 17 G N 2.338 111.224 108.800 0.143 0.000 2.442 17 G HA2 0.016 3.976 3.960 -0.000 0.000 0.219 17 G HA3 0.016 3.976 3.960 -0.000 0.000 0.219 17 G C 0.242 175.188 174.900 0.076 0.000 1.141 17 G CA 0.802 45.929 45.100 0.046 0.000 0.763 17 G HN 0.534 nan 8.290 nan 0.000 0.554 18 L N 0.130 121.454 121.223 0.168 0.000 2.528 18 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 18 L C -1.157 175.917 176.870 0.340 0.000 0.961 18 L CA -0.618 54.358 54.840 0.227 0.000 0.866 18 L CB 2.428 44.588 42.059 0.168 0.000 1.248 18 L HN -0.140 nan 8.230 nan 0.000 0.404 19 V N 4.304 124.408 119.914 0.316 0.000 2.350 19 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 19 V C 0.079 176.365 176.094 0.321 0.000 1.028 19 V CA -0.510 61.964 62.300 0.291 0.000 0.860 19 V CB 1.370 33.316 31.823 0.204 0.000 0.990 19 V HN 0.792 nan 8.190 nan 0.000 0.453 20 E N 4.221 124.590 120.200 0.282 0.000 2.089 20 E HA 0.600 4.950 4.350 -0.000 0.000 0.284 20 E C -0.344 176.253 176.600 -0.005 0.000 1.023 20 E CA -0.492 55.935 56.400 0.045 0.000 0.819 20 E CB 1.057 30.861 29.700 0.173 0.000 1.076 20 E HN 0.801 nan 8.360 nan 0.000 0.396 21 A N 4.519 127.330 122.820 -0.016 0.000 2.409 21 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 21 A C 0.607 178.208 177.584 0.029 0.000 1.273 21 A CA 0.121 52.179 52.037 0.035 0.000 0.774 21 A CB 0.704 19.774 19.000 0.115 0.000 1.144 21 A HN 0.948 nan 8.150 nan 0.000 0.472 22 G N 2.195 110.953 108.800 -0.070 0.000 2.596 22 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.304 22 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.304 22 G C 0.421 175.230 174.900 -0.153 0.000 1.189 22 G CA 0.737 45.788 45.100 -0.082 0.000 0.986 22 G HN 0.593 nan 8.290 nan 0.000 0.548 23 D N 0.847 121.259 120.400 0.019 0.000 2.340 23 D HA 0.320 4.960 4.640 -0.000 0.000 0.220 23 D C 0.463 176.536 176.300 -0.380 0.000 1.039 23 D CA 0.477 54.403 54.000 -0.124 0.000 0.866 23 D CB 0.026 40.702 40.800 -0.207 0.000 0.913 23 D HN 0.166 nan 8.370 nan 0.000 0.523 24 F N -0.145 119.754 119.950 -0.086 0.000 2.492 24 F HA 0.405 4.932 4.527 -0.000 0.000 0.327 24 F C -0.370 175.260 175.800 -0.283 0.000 1.079 24 F CA -0.980 56.998 58.000 -0.035 0.000 0.967 24 F CB 1.313 40.373 39.000 0.101 0.000 1.169 24 F HN -0.258 nan 8.300 nan 0.000 0.472 25 Y N 1.401 121.747 120.300 0.077 0.000 2.373 25 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 25 Y C -1.306 174.523 175.900 -0.117 0.000 0.979 25 Y CA -1.110 57.029 58.100 0.065 0.000 1.080 25 Y CB 1.344 39.812 38.460 0.014 0.000 1.190 25 Y HN 0.414 nan 8.280 nan 0.000 0.446 26 Y N 3.774 124.222 120.300 0.246 0.000 2.334 26 Y HA 0.486 5.036 4.550 -0.000 0.000 0.336 26 Y C -0.511 175.473 175.900 0.141 0.000 0.960 26 Y CA -0.780 57.424 58.100 0.174 0.000 1.164 26 Y CB 1.016 39.551 38.460 0.123 0.000 1.155 26 Y HN 0.449 nan 8.280 nan 0.000 0.478 27 L N 4.157 125.495 121.223 0.192 0.000 2.305 27 L HA 0.230 4.569 4.340 -0.000 0.000 0.281 27 L C 0.628 177.550 176.870 0.088 0.000 1.085 27 L CA -0.141 54.771 54.840 0.119 0.000 0.813 27 L CB 0.453 42.562 42.059 0.083 0.000 1.157 27 L HN 0.685 nan 8.230 nan 0.000 0.436 28 N N 1.765 120.463 118.700 -0.004 0.000 2.371 28 N HA -0.026 4.714 4.740 -0.000 0.000 0.243 28 N C -0.675 174.738 175.510 -0.163 0.000 1.287 28 N CA -0.478 52.492 53.050 -0.133 0.000 0.911 28 N CB 0.577 38.842 38.487 -0.369 0.000 1.142 28 N HN 0.434 nan 8.380 nan 0.000 0.451 29 Y N -0.352 119.878 120.300 -0.116 0.000 2.903 29 Y HA 0.145 4.695 4.550 -0.000 0.000 0.338 29 Y C -0.272 175.553 175.900 -0.125 0.000 1.265 29 Y CA -1.070 56.960 58.100 -0.117 0.000 1.532 29 Y CB -0.182 38.204 38.460 -0.123 0.000 1.293 29 Y HN 0.126 nan 8.280 nan 0.000 0.609 30 C N 5.439 124.731 119.300 -0.014 0.000 2.379 30 C HA 0.764 5.224 4.460 -0.000 0.000 0.323 30 C C -0.039 174.938 174.990 -0.022 0.000 1.262 30 C CA -0.858 58.131 59.018 -0.049 0.000 1.581 30 C CB 0.150 27.891 27.740 0.002 0.000 2.221 30 C HN 0.885 nan 8.230 nan 0.000 0.497 31 V N 1.098 120.996 119.914 -0.026 0.000 2.925 31 V HA 1.098 5.218 4.120 -0.000 0.000 0.311 31 V C -0.207 175.862 176.094 -0.041 0.000 1.104 31 V CA -0.173 62.096 62.300 -0.052 0.000 0.954 31 V CB 1.447 33.218 31.823 -0.087 0.000 1.022 31 V HN 1.239 nan 8.190 nan 0.000 0.427 32 G N 0.731 109.506 108.800 -0.042 0.000 2.601 32 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 32 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 32 G C -0.700 174.178 174.900 -0.036 0.000 1.456 32 G CA -0.500 44.581 45.100 -0.031 0.000 0.804 32 G HN 1.153 nan 8.290 nan 0.000 0.499 33 N N -1.169 117.514 118.700 -0.028 0.000 2.727 33 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 33 N C 0.738 176.227 175.510 -0.036 0.000 1.048 33 N CA 1.131 54.166 53.050 -0.026 0.000 0.714 33 N CB -1.614 36.859 38.487 -0.023 0.000 0.959 33 N HN 1.490 nan 8.380 nan 0.000 0.544 34 V N -3.264 116.620 119.914 -0.050 0.000 2.740 34 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 34 V C 1.716 177.783 176.094 -0.045 0.000 1.054 34 V CA 0.419 62.675 62.300 -0.073 0.000 1.106 34 V CB 1.075 32.832 31.823 -0.109 0.000 0.957 34 V HN 0.680 nan 8.190 nan 0.000 0.486 35 G N 2.505 111.277 108.800 -0.047 0.000 2.241 35 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.244 35 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.244 35 G C 0.257 175.159 174.900 0.003 0.000 0.998 35 G CA 0.523 45.618 45.100 -0.008 0.000 0.621 35 G HN 0.972 nan 8.290 nan 0.000 0.519 36 Q N 0.883 120.679 119.800 -0.007 0.000 2.171 36 Q HA 0.488 4.828 4.340 -0.000 0.000 0.217 36 Q C 0.291 176.292 176.000 0.002 0.000 0.995 36 Q CA -0.282 55.521 55.803 -0.001 0.000 0.979 36 Q CB 0.586 29.320 28.738 -0.007 0.000 1.152 36 Q HN 0.539 nan 8.270 nan 0.000 0.525 37 D N -0.305 120.097 120.400 0.004 0.000 2.363 37 D HA -0.098 4.542 4.640 -0.000 0.000 0.240 37 D C 0.752 177.051 176.300 -0.001 0.000 1.236 37 D CA -0.354 53.652 54.000 0.009 0.000 0.927 37 D CB 0.576 41.382 40.800 0.011 0.000 1.150 37 D HN 0.445 nan 8.370 nan 0.000 0.458 38 I N -0.096 120.481 120.570 0.013 0.000 2.151 38 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 38 I C 2.016 178.093 176.117 -0.068 0.000 1.080 38 I CA 1.808 63.109 61.300 0.002 0.000 1.339 38 I CB -0.667 37.366 38.000 0.055 0.000 1.039 38 I HN 0.700 nan 8.210 nan 0.000 0.409 39 E N -0.435 119.738 120.200 -0.045 0.000 2.077 39 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 39 E C 2.212 178.765 176.600 -0.079 0.000 0.989 39 E CA 1.477 57.838 56.400 -0.065 0.000 0.800 39 E CB -0.059 29.626 29.700 -0.024 0.000 0.746 39 E HN 0.543 nan 8.360 nan 0.000 0.452 40 S N 0.526 116.195 115.700 -0.051 0.000 2.382 40 S HA -0.158 4.311 4.470 -0.000 0.000 0.228 40 S C 1.843 176.402 174.600 -0.069 0.000 1.027 40 S CA 0.992 59.166 58.200 -0.043 0.000 0.991 40 S CB -0.120 63.067 63.200 -0.023 0.000 0.823 40 S HN 0.337 nan 8.310 nan 0.000 0.469 41 Q N 0.184 119.932 119.800 -0.086 0.000 2.172 41 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 41 Q C 2.059 177.958 176.000 -0.169 0.000 0.964 41 Q CA 0.814 56.568 55.803 -0.083 0.000 0.855 41 Q CB -0.254 28.461 28.738 -0.037 0.000 0.918 41 Q HN 0.525 nan 8.270 nan 0.000 0.444 42 I N 1.019 121.352 120.570 -0.396 0.000 2.179 42 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 42 I C 1.661 177.499 176.117 -0.465 0.000 1.088 42 I CA 1.316 62.146 61.300 -0.782 0.000 1.357 42 I CB -0.241 37.255 38.000 -0.842 0.000 1.051 42 I HN 0.229 nan 8.210 nan 0.000 0.409 43 N N 0.441 119.033 118.700 -0.180 0.000 2.120 43 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 43 N C 1.935 177.453 175.510 0.014 0.000 1.024 43 N CA 1.315 54.365 53.050 -0.001 0.000 0.852 43 N CB -0.318 38.185 38.487 0.026 0.000 1.003 43 N HN 0.393 nan 8.380 nan 0.000 0.424 44 G N 0.278 109.061 108.800 -0.028 0.000 2.422 44 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 44 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 44 G C 1.511 176.416 174.900 0.009 0.000 1.146 44 G CA 0.871 45.968 45.100 -0.006 0.000 0.769 44 G HN 0.392 nan 8.290 nan 0.000 0.547 45 A N 0.449 123.260 122.820 -0.015 0.000 1.897 45 A HA 0.211 4.531 4.320 -0.000 0.000 0.215 45 A C 2.114 179.766 177.584 0.114 0.000 1.181 45 A CA 1.147 53.196 52.037 0.020 0.000 0.620 45 A CB -0.455 18.585 19.000 0.067 0.000 0.821 45 A HN 0.223 nan 8.150 nan 0.000 0.443 46 F N 1.185 121.212 119.950 0.128 0.000 2.134 46 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 46 F C 2.015 177.829 175.800 0.023 0.000 1.097 46 F CA 1.110 59.169 58.000 0.099 0.000 1.264 46 F CB -0.980 38.090 39.000 0.117 0.000 1.001 46 F HN 0.236 nan 8.300 nan 0.000 0.479 47 D N 0.180 120.692 120.400 0.187 0.000 2.116 47 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 47 D C 1.280 177.612 176.300 0.052 0.000 0.998 47 D CA 1.075 55.123 54.000 0.080 0.000 0.836 47 D CB -0.550 40.278 40.800 0.046 0.000 0.951 47 D HN 0.432 nan 8.370 nan 0.000 0.449 51 R N 1.896 122.377 120.500 -0.033 0.000 2.081 51 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 51 R C 2.101 178.372 176.300 -0.048 0.000 1.131 51 R CA 1.616 57.695 56.100 -0.036 0.000 0.960 51 R CB 0.092 30.381 30.300 -0.017 0.000 0.856 51 R HN -0.020 nan 8.270 nan 0.000 0.436 52 R N 0.123 120.598 120.500 -0.042 0.000 2.075 52 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 52 R C 2.380 178.610 176.300 -0.116 0.000 1.126 52 R CA 1.302 57.369 56.100 -0.054 0.000 0.963 52 R CB -0.277 30.009 30.300 -0.023 0.000 0.858 52 R HN 0.245 nan 8.270 nan 0.000 0.435 53 L N 0.060 121.208 121.223 -0.124 0.000 2.141 53 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 53 L C 2.588 179.328 176.870 -0.218 0.000 1.094 53 L CA 0.993 55.714 54.840 -0.198 0.000 0.763 53 L CB -0.524 41.426 42.059 -0.180 0.000 0.908 53 L HN 0.254 nan 8.230 nan 0.000 0.437 54 A N 0.263 122.989 122.820 -0.157 0.000 1.972 54 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 54 A C 2.230 179.725 177.584 -0.147 0.000 1.169 54 A CA 1.253 53.208 52.037 -0.138 0.000 0.635 54 A CB -0.664 18.279 19.000 -0.095 0.000 0.810 54 A HN 0.385 nan 8.150 nan 0.000 0.446 55 L N -0.341 120.784 121.223 -0.163 0.000 2.187 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 55 L C 1.773 178.475 176.870 -0.280 0.000 1.100 55 L CA 1.433 56.163 54.840 -0.183 0.000 0.765 55 L CB -0.359 41.580 42.059 -0.201 0.000 0.904 55 L HN 0.468 nan 8.230 nan 0.000 0.437 56 V N -4.230 115.477 119.914 -0.345 0.000 3.085 56 V HA 0.556 4.676 4.120 -0.000 0.000 0.345 56 V C 1.056 177.001 176.094 -0.249 0.000 1.397 56 V CA 0.096 62.205 62.300 -0.318 0.000 1.165 56 V CB -0.147 31.436 31.823 -0.401 0.000 1.153 56 V HN 0.396 nan 8.190 nan 0.000 0.495 57 G N 0.894 109.571 108.800 -0.204 0.000 2.147 57 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 57 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 57 G C -0.207 174.570 174.900 -0.205 0.000 1.005 57 G CA 0.726 45.724 45.100 -0.170 0.000 0.713 57 G HN 0.615 nan 8.290 nan 0.000 0.515 58 L N -0.107 120.962 121.223 -0.256 0.000 2.313 58 L HA 0.884 5.224 4.340 -0.000 0.000 0.268 58 L C 0.925 177.667 176.870 -0.213 0.000 1.010 58 L CA -0.426 54.252 54.840 -0.269 0.000 0.814 58 L CB 2.139 43.957 42.059 -0.401 0.000 1.304 58 L HN 0.382 nan 8.230 nan 0.000 0.441 59 T N -2.976 111.461 114.554 -0.194 0.000 2.773 59 T HA 0.440 4.790 4.350 -0.000 0.000 0.278 59 T C 0.916 175.502 174.700 -0.189 0.000 1.011 59 T CA -0.844 61.147 62.100 -0.182 0.000 1.014 59 T CB 0.887 69.656 68.868 -0.166 0.000 1.293 59 T HN 0.425 nan 8.240 nan 0.000 0.554 60 L N 0.388 121.460 121.223 -0.252 0.000 2.265 60 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 60 L C 2.286 179.064 176.870 -0.153 0.000 1.117 60 L CA 1.167 55.816 54.840 -0.318 0.000 0.782 60 L CB -0.603 40.963 42.059 -0.821 0.000 0.914 60 L HN 0.724 nan 8.230 nan 0.000 0.441 61 D N 0.545 120.860 120.400 -0.141 0.000 2.228 61 D HA -0.179 4.461 4.640 -0.000 0.000 0.203 61 D C 1.993 178.276 176.300 -0.028 0.000 0.988 61 D CA 1.546 55.505 54.000 -0.069 0.000 0.864 61 D CB 0.276 41.022 40.800 -0.089 0.000 0.928 61 D HN 0.386 nan 8.370 nan 0.000 0.469 62 A N 0.255 123.043 122.820 -0.053 0.000 2.218 62 A HA 0.099 4.418 4.320 -0.000 0.000 0.209 62 A C 1.026 178.627 177.584 0.029 0.000 1.168 62 A CA -0.072 51.944 52.037 -0.034 0.000 0.804 62 A CB 0.341 19.265 19.000 -0.128 0.000 0.834 62 A HN -0.005 nan 8.150 nan 0.000 0.482 63 V N 1.530 121.479 119.914 0.058 0.000 2.470 63 V HA 0.100 4.220 4.120 -0.000 0.000 0.276 63 V C 1.569 177.735 176.094 0.119 0.000 1.040 63 V CA 0.604 62.970 62.300 0.111 0.000 1.008 63 V CB 1.093 33.030 31.823 0.190 0.000 0.990 63 V HN 0.428 nan 8.190 nan 0.000 0.477 64 V N 1.281 121.261 119.914 0.110 0.000 3.431 64 V HA 0.322 4.442 4.120 -0.000 0.000 0.253 64 V C 0.440 176.582 176.094 0.081 0.000 1.184 64 V CA 0.670 63.026 62.300 0.094 0.000 1.104 64 V CB 0.418 32.304 31.823 0.105 0.000 0.799 64 V HN 0.787 nan 8.190 nan 0.000 0.462 68 C N 2.253 121.559 119.300 0.009 0.000 2.281 68 C HA 0.648 5.108 4.460 -0.000 0.000 0.325 68 C C -0.256 174.609 174.990 -0.207 0.000 1.282 68 C CA -0.710 58.218 59.018 -0.150 0.000 1.640 68 C CB -0.133 27.681 27.740 0.123 0.000 2.288 68 C HN 0.382 nan 8.230 nan 0.000 0.507 69 L N 3.954 124.875 121.223 -0.502 0.000 2.280 69 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 69 L C -0.392 176.338 176.870 -0.234 0.000 1.023 69 L CA -0.029 54.682 54.840 -0.214 0.000 0.819 69 L CB 0.100 42.134 42.059 -0.041 0.000 1.212 69 L HN 0.539 nan 8.230 nan 0.000 0.420 70 F N 1.912 121.927 119.950 0.109 0.000 2.522 70 F HA 0.484 5.011 4.527 -0.000 0.000 0.324 70 F C 1.424 177.275 175.800 0.084 0.000 1.077 70 F CA -0.732 57.403 58.000 0.224 0.000 0.944 70 F CB 1.735 40.848 39.000 0.187 0.000 1.175 70 F HN 0.427 nan 8.300 nan 0.000 0.468 71 R N 0.288 121.025 120.500 0.395 0.000 2.115 71 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 71 R C -0.451 175.960 176.300 0.185 0.000 1.100 71 R CA 1.263 57.478 56.100 0.192 0.000 0.980 71 R CB 0.086 30.556 30.300 0.284 0.000 0.875 71 R HN 0.633 nan 8.270 nan 0.000 0.445 72 D N -0.217 120.351 120.400 0.281 0.000 2.402 72 D HA 0.010 4.650 4.640 -0.000 0.000 0.252 72 D C 0.257 176.623 176.300 0.110 0.000 1.294 72 D CA -0.253 53.871 54.000 0.206 0.000 0.948 72 D CB 1.975 42.894 40.800 0.198 0.000 1.202 72 D HN -0.104 nan 8.370 nan 0.000 0.561 73 V N 4.350 124.242 119.914 -0.037 0.000 2.913 73 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 73 V C 1.102 176.874 176.094 -0.537 0.000 1.098 73 V CA 1.079 63.128 62.300 -0.418 0.000 1.121 73 V CB -0.404 31.231 31.823 -0.314 0.000 0.714 73 V HN 0.596 nan 8.190 nan 0.000 0.487 74 W N -0.039 121.122 121.300 -0.230 0.000 2.848 74 W HA -0.019 4.641 4.660 -0.000 0.000 0.241 74 W C 1.852 178.251 176.519 -0.201 0.000 1.289 74 W CA 0.380 57.616 57.345 -0.182 0.000 1.396 74 W CB -0.445 28.957 29.460 -0.096 0.000 1.138 74 W HN 0.271 nan 8.180 nan 0.000 0.677 75 N N 0.353 118.983 118.700 -0.117 0.000 2.461 75 N HA 0.006 4.745 4.740 -0.000 0.000 0.188 75 N C 1.433 176.797 175.510 -0.243 0.000 1.134 75 N CA 0.559 53.548 53.050 -0.101 0.000 0.878 75 N CB -0.286 38.253 38.487 0.088 0.000 0.972 75 N HN 0.265 nan 8.380 nan 0.000 0.456 76 I N 1.695 121.972 120.570 -0.489 0.000 2.145 76 I HA -0.245 3.925 4.170 -0.000 0.000 0.244 76 I C -0.648 175.428 176.117 -0.069 0.000 1.075 76 I CA 1.505 62.619 61.300 -0.310 0.000 1.332 76 I CB -1.110 36.708 38.000 -0.302 0.000 1.033 76 I HN 0.064 nan 8.210 nan 0.000 0.410 77 P HA -0.094 nan 4.420 nan 0.000 0.218 77 P C 0.806 178.113 177.300 0.012 0.000 1.148 77 P CA 0.950 64.045 63.100 -0.008 0.000 0.822 77 P CB -0.057 31.649 31.700 0.011 0.000 0.784 84 K N 1.880 122.364 120.400 0.139 0.000 2.097 84 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 84 K C 1.569 178.289 176.600 0.200 0.000 1.049 84 K CA 2.008 58.407 56.287 0.187 0.000 0.933 84 K CB -0.062 32.485 32.500 0.079 0.000 0.717 84 K HN 0.529 nan 8.250 nan 0.000 0.442 85 E N 0.390 120.682 120.200 0.153 0.000 2.435 85 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 85 E C 1.502 178.161 176.600 0.098 0.000 1.029 85 E CA 0.396 56.864 56.400 0.113 0.000 0.865 85 E CB 0.234 29.982 29.700 0.081 0.000 0.833 85 E HN 0.191 nan 8.360 nan 0.000 0.510 86 R N -0.939 119.644 120.500 0.139 0.000 2.316 86 R HA 0.203 4.543 4.340 -0.000 0.000 0.201 86 R C 0.882 177.113 176.300 -0.115 0.000 0.888 86 R CA 0.046 56.147 56.100 0.003 0.000 1.041 86 R CB 0.215 30.489 30.300 -0.043 0.000 1.115 86 R HN 0.099 nan 8.270 nan 0.000 0.559 87 F N 1.197 121.140 119.950 -0.013 0.000 2.776 87 F HA 0.181 4.708 4.527 0.000 0.000 0.300 87 F C 0.759 176.503 175.800 -0.093 0.000 1.116 87 F CA 0.065 58.044 58.000 -0.036 0.000 1.375 87 F CB -0.055 38.988 39.000 0.072 0.000 1.109 87 F HN 0.044 nan 8.300 nan 0.000 0.585 88 N N 0.637 119.381 118.700 0.072 0.000 2.740 88 N HA -0.216 4.523 4.740 -0.000 0.000 0.248 88 N C 1.075 176.520 175.510 -0.110 0.000 1.062 88 N CA 0.495 53.533 53.050 -0.020 0.000 0.704 88 N CB -1.034 37.418 38.487 -0.059 0.000 0.968 88 N HN 0.630 nan 8.380 nan 0.000 0.547 89 G N -0.346 108.327 108.800 -0.210 0.000 2.168 89 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 89 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 89 G C 0.081 174.505 174.900 -0.793 0.000 0.977 89 G CA 0.739 45.539 45.100 -0.499 0.000 0.659 89 G HN 0.474 nan 8.290 nan 0.000 0.533 90 R N 0.014 120.113 120.500 -0.669 0.000 2.363 90 R HA 0.589 4.929 4.340 -0.000 0.000 0.297 90 R C -0.870 175.273 176.300 -0.262 0.000 1.208 90 R CA -0.951 54.916 56.100 -0.389 0.000 1.121 90 R CB 0.062 30.277 30.300 -0.141 0.000 1.124 90 R HN 0.266 nan 8.270 nan 0.000 0.561 91 Y N 2.555 122.867 120.300 0.019 0.000 2.361 91 Y HA 0.514 5.064 4.550 -0.000 0.000 0.332 91 Y C -1.415 174.438 175.900 -0.079 0.000 1.101 91 Y CA -2.946 55.095 58.100 -0.098 0.000 1.137 91 Y CB 0.383 38.762 38.460 -0.135 0.000 1.207 91 Y HN 0.425 nan 8.280 nan 0.000 0.463 92 P HA 0.347 nan 4.420 nan 0.000 0.276 92 P C -0.809 176.505 177.300 0.022 0.000 1.252 92 P CA -0.555 62.561 63.100 0.027 0.000 0.802 92 P CB 0.895 32.601 31.700 0.010 0.000 1.035 93 A N 2.265 125.104 122.820 0.033 0.000 2.462 93 A HA 0.427 4.747 4.320 -0.000 0.000 0.243 93 A C 0.680 178.279 177.584 0.025 0.000 1.076 93 A CA 0.032 52.084 52.037 0.026 0.000 0.773 93 A CB -0.232 18.786 19.000 0.031 0.000 1.010 93 A HN 0.766 nan 8.150 nan 0.000 0.493 94 R N 0.774 121.286 120.500 0.021 0.000 2.764 94 R HA 0.737 5.077 4.340 -0.000 0.000 0.270 94 R C -1.237 175.086 176.300 0.038 0.000 1.014 94 R CA -0.959 55.164 56.100 0.037 0.000 0.904 94 R CB 1.389 31.713 30.300 0.041 0.000 1.236 94 R HN 0.752 nan 8.270 nan 0.000 0.466 95 K N 0.601 121.034 120.400 0.055 0.000 2.477 95 K HA 0.567 4.887 4.320 -0.000 0.000 0.255 95 K C -1.392 175.265 176.600 0.095 0.000 0.952 95 K CA -0.932 55.386 56.287 0.053 0.000 0.826 95 K CB 2.474 34.995 32.500 0.034 0.000 1.331 95 K HN 0.506 nan 8.250 nan 0.000 0.437 96 S N 1.562 117.326 115.700 0.107 0.000 2.501 96 S HA 0.596 5.066 4.470 -0.000 0.000 0.301 96 S C -0.613 174.061 174.600 0.123 0.000 1.096 96 S CA -0.783 57.537 58.200 0.201 0.000 1.063 96 S CB 0.587 63.951 63.200 0.272 0.000 1.042 96 S HN 0.512 nan 8.310 nan 0.000 0.494 97 I N 1.887 122.556 120.570 0.166 0.000 2.582 97 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 97 I C -0.358 175.828 176.117 0.115 0.000 1.066 97 I CA -0.531 60.815 61.300 0.077 0.000 1.053 97 I CB 2.234 40.249 38.000 0.026 0.000 1.241 97 I HN 0.518 nan 8.210 nan 0.000 0.421 98 Q N 4.087 123.909 119.800 0.037 0.000 2.257 98 Q HA 0.569 4.909 4.340 -0.000 0.000 0.255 98 Q C -0.947 175.005 176.000 -0.079 0.000 0.920 98 Q CA -0.117 55.699 55.803 0.020 0.000 0.927 98 Q CB 1.659 30.397 28.738 -0.000 0.000 1.229 98 Q HN 0.698 nan 8.270 nan 0.000 0.433 99 T N 2.265 116.698 114.554 -0.202 0.000 2.889 99 T HA 0.253 4.602 4.350 -0.000 0.000 0.315 99 T C -1.346 173.028 174.700 -0.544 0.000 1.291 99 T CA -0.772 61.133 62.100 -0.325 0.000 1.028 99 T CB 1.330 69.996 68.868 -0.337 0.000 1.235 99 T HN 0.616 nan 8.240 nan 0.000 0.491 100 E N 1.691 121.660 120.200 -0.386 0.000 2.374 100 E HA 0.424 4.774 4.350 -0.000 0.000 0.260 100 E C -0.766 175.529 176.600 -0.508 0.000 1.101 100 E CA 0.047 56.231 56.400 -0.361 0.000 0.907 100 E CB 0.440 30.056 29.700 -0.139 0.000 1.014 100 E HN 0.445 nan 8.360 nan 0.000 0.427 101 F N -0.784 119.165 119.950 -0.000 0.000 2.556 101 F HA 0.407 4.934 4.527 0.000 0.000 0.327 101 F C 0.744 176.541 175.800 -0.005 0.000 1.059 101 F CA -1.173 56.826 58.000 -0.002 0.000 0.953 101 F CB 1.189 40.209 39.000 0.034 0.000 1.227 101 F HN 0.426 nan 8.300 nan 0.000 0.478 102 A N 1.497 124.411 122.820 0.157 0.000 3.033 102 A HA 0.289 4.608 4.320 -0.000 0.000 0.250 102 A C -0.520 176.876 177.584 -0.314 0.000 1.633 102 A CA 0.245 52.241 52.037 -0.069 0.000 1.290 102 A CB -1.377 17.543 19.000 -0.134 0.000 1.048 102 A HN 0.670 nan 8.150 nan 0.000 0.648 103 H N -0.384 118.746 119.070 0.099 0.000 3.046 103 H HA 0.188 4.744 4.556 -0.000 0.000 0.363 103 H C -0.627 174.743 175.328 0.070 0.000 1.203 103 H CA -0.656 55.421 56.048 0.050 0.000 1.169 103 H CB 1.225 30.956 29.762 -0.052 0.000 1.851 103 H HN 0.782 nan 8.280 nan 0.000 0.546 104 H N 0.234 119.409 119.070 0.176 0.000 2.871 104 H HA 0.373 4.929 4.556 -0.000 0.000 0.355 104 H C 0.641 176.053 175.328 0.140 0.000 1.092 104 H CA 0.289 56.413 56.048 0.126 0.000 1.420 104 H CB 0.705 30.519 29.762 0.087 0.000 1.400 104 H HN 0.682 nan 8.280 nan 0.000 0.604 105 G N 0.836 109.750 108.800 0.191 0.000 2.695 105 G HA2 0.519 4.479 3.960 -0.000 0.000 0.213 105 G HA3 0.519 4.479 3.960 -0.000 0.000 0.213 105 G C 0.437 175.461 174.900 0.207 0.000 1.406 105 G CA -0.580 44.608 45.100 0.145 0.000 1.049 105 G HN 1.231 nan 8.290 nan 0.000 0.573 106 G N -0.621 108.270 108.800 0.151 0.000 2.601 106 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.252 106 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.252 106 G C -2.505 172.479 174.900 0.140 0.000 1.294 106 G CA -0.138 45.045 45.100 0.139 0.000 0.912 106 G HN 0.766 nan 8.290 nan 0.000 0.574 107 P HA 0.397 nan 4.420 nan 0.000 0.261 107 P C 0.170 177.567 177.300 0.163 0.000 1.183 107 P CA 0.884 64.050 63.100 0.109 0.000 0.761 107 P CB 0.298 32.045 31.700 0.079 0.000 0.785 108 Q N -0.178 119.690 119.800 0.113 0.000 2.480 108 Q HA -0.181 4.159 4.340 -0.000 0.000 0.265 108 Q C 0.777 176.814 176.000 0.061 0.000 1.072 108 Q CA 1.378 57.244 55.803 0.105 0.000 1.018 108 Q CB -2.284 26.534 28.738 0.134 0.000 1.433 108 Q HN 0.708 nan 8.270 nan 0.000 0.513 109 G N -0.490 108.314 108.800 0.006 0.000 2.528 109 G HA2 0.501 4.461 3.960 -0.000 0.000 0.289 109 G HA3 0.501 4.461 3.960 -0.000 0.000 0.289 109 G C -0.641 174.164 174.900 -0.158 0.000 1.192 109 G CA -0.716 44.260 45.100 -0.207 0.000 0.921 109 G HN 0.183 nan 8.290 nan 0.000 0.512 110 L N 0.135 121.232 121.223 -0.211 0.000 2.367 110 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 110 L C 0.525 177.373 176.870 -0.038 0.000 1.129 110 L CA 0.215 54.929 54.840 -0.211 0.000 0.839 110 L CB 0.720 42.538 42.059 -0.402 0.000 1.133 110 L HN 0.474 nan 8.230 nan 0.000 0.453 111 L N 5.188 126.407 121.223 -0.008 0.000 2.993 111 L HA 0.380 4.719 4.340 -0.000 0.000 0.264 111 L C -0.618 176.452 176.870 0.334 0.000 1.154 111 L CA -0.161 54.806 54.840 0.212 0.000 0.972 111 L CB 0.325 42.485 42.059 0.168 0.000 1.373 111 L HN 0.537 nan 8.230 nan 0.000 0.564 112 F N 0.899 120.759 119.950 -0.150 0.000 2.639 112 F HA 0.455 4.982 4.527 -0.000 0.000 0.320 112 F C -1.477 174.104 175.800 -0.365 0.000 1.128 112 F CA -0.397 57.465 58.000 -0.231 0.000 1.037 112 F CB 1.436 40.270 39.000 -0.276 0.000 1.288 112 F HN -0.169 nan 8.300 nan 0.000 0.463 113 Q N 3.945 123.155 119.800 -0.983 0.000 2.423 113 Q HA 0.801 5.141 4.340 -0.000 0.000 0.278 113 Q C -1.855 173.520 176.000 -1.043 0.000 1.097 113 Q CA -1.350 53.986 55.803 -0.779 0.000 0.809 113 Q CB 3.475 31.971 28.738 -0.403 0.000 1.391 113 Q HN 0.547 nan 8.270 nan 0.000 0.428 114 V N 1.465 121.056 119.914 -0.538 0.000 2.789 114 V HA 0.526 4.646 4.120 -0.000 0.000 0.311 114 V C -1.700 174.370 176.094 -0.041 0.000 1.073 114 V CA -0.361 61.767 62.300 -0.286 0.000 0.921 114 V CB 2.120 33.896 31.823 -0.079 0.000 1.009 114 V HN 0.976 nan 8.190 nan 0.000 0.426 115 D N 3.673 124.085 120.400 0.019 0.000 2.687 115 D HA 0.915 5.555 4.640 -0.000 0.000 0.264 115 D C -0.122 176.240 176.300 0.103 0.000 1.091 115 D CA -0.057 53.987 54.000 0.074 0.000 1.123 115 D CB 1.900 42.754 40.800 0.090 0.000 1.407 115 D HN 1.103 nan 8.370 nan 0.000 0.591 116 G N -1.787 107.080 108.800 0.110 0.000 2.342 116 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 116 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 116 G C -2.005 172.938 174.900 0.072 0.000 1.313 116 G CA -0.414 44.750 45.100 0.106 0.000 0.830 116 G HN 0.639 nan 8.290 nan 0.000 0.506 117 V N 0.006 119.942 119.914 0.038 0.000 2.638 117 V HA 0.836 4.956 4.120 -0.000 0.000 0.306 117 V C 0.336 176.459 176.094 0.049 0.000 1.052 117 V CA -0.093 62.169 62.300 -0.063 0.000 0.885 117 V CB 1.158 32.910 31.823 -0.118 0.000 0.999 117 V HN 1.697 nan 8.190 nan 0.000 0.424 118 A N 3.697 126.563 122.820 0.076 0.000 2.386 118 A HA 0.947 5.267 4.320 -0.000 0.000 0.308 118 A C -1.761 175.948 177.584 0.208 0.000 1.128 118 A CA -0.646 51.460 52.037 0.115 0.000 0.789 118 A CB 1.799 20.808 19.000 0.015 0.000 1.325 118 A HN 1.053 nan 8.150 nan 0.000 0.437 119 Y N 0.332 120.610 120.300 -0.037 0.000 2.457 119 Y HA 0.639 5.189 4.550 -0.000 0.000 0.343 119 Y C -0.490 175.344 175.900 -0.110 0.000 0.994 119 Y CA -0.388 57.589 58.100 -0.205 0.000 1.031 119 Y CB 2.139 40.379 38.460 -0.367 0.000 1.246 119 Y HN 0.742 nan 8.280 nan 0.000 0.449 120 S N 5.535 120.787 115.700 -0.748 0.000 2.689 120 S HA 0.305 4.775 4.470 -0.000 0.000 0.274 120 S C -1.680 172.471 174.600 -0.748 0.000 1.176 120 S CA -0.901 56.918 58.200 -0.636 0.000 1.014 120 S CB 0.523 63.531 63.200 -0.319 0.000 1.071 120 S HN 0.728 nan 8.310 nan 0.000 0.478 121 K N 4.543 124.513 120.400 -0.716 0.000 2.383 121 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 121 K C 0.099 176.568 176.600 -0.219 0.000 1.051 121 K CA 0.053 56.120 56.287 -0.365 0.000 0.974 121 K CB 0.198 32.622 32.500 -0.127 0.000 0.968 121 K HN 0.665 nan 8.250 nan 0.000 0.475 122 H N 0.000 118.994 119.070 -0.126 0.000 2.539 122 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 122 H CA 0.000 56.012 56.048 -0.061 0.000 1.023 122 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496