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 1yl3_1_3 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQTE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 52.106 52.037 0.115 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 H N -0.435 118.635 119.070 -0.000 0.000 2.942 3 H HA 0.658 5.214 4.556 0.000 0.000 0.316 3 H C -0.293 175.034 175.328 -0.000 0.000 1.323 3 H CA -0.609 55.439 56.048 -0.000 0.000 1.144 3 H CB 0.944 30.706 29.762 -0.000 0.000 1.866 3 H HN 0.393 nan 8.280 nan 0.000 0.545 4 K N 0.866 121.349 120.400 0.139 0.000 2.106 4 K HA 0.431 4.751 4.320 0.000 0.000 0.246 4 K C -0.557 176.080 176.600 0.063 0.000 0.987 4 K CA -0.638 55.691 56.287 0.070 0.000 0.904 4 K CB 0.936 33.463 32.500 0.045 0.000 1.071 4 K HN 0.436 nan 8.250 nan 0.000 0.453 5 K N -0.237 120.185 120.400 0.037 0.000 2.450 5 K HA 0.454 4.774 4.320 0.000 0.000 0.248 5 K C 0.100 176.711 176.600 0.019 0.000 1.056 5 K CA -0.962 55.340 56.287 0.026 0.000 0.974 5 K CB 1.592 34.103 32.500 0.019 0.000 1.334 5 K HN 0.804 nan 8.250 nan 0.000 0.516 6 G N -1.055 107.752 108.800 0.013 0.000 3.217 6 G HA2 0.318 4.278 3.960 0.000 0.000 0.213 6 G HA3 0.318 4.278 3.960 0.000 0.000 0.213 6 G C -0.089 174.815 174.900 0.007 0.000 1.294 6 G CA -0.569 44.537 45.100 0.009 0.000 0.987 6 G HN 0.283 nan 8.290 nan 0.000 0.584 7 V N -0.427 119.490 119.914 0.005 0.000 3.590 7 V HA -0.176 3.945 4.120 0.000 0.000 0.157 7 V C 1.100 177.196 176.094 0.004 0.000 0.564 7 V CA 1.396 63.699 62.300 0.004 0.000 1.060 7 V CB -1.791 30.034 31.823 0.003 0.000 1.179 7 V HN 1.404 nan 8.190 nan 0.000 0.945 8 G N -0.446 108.357 108.800 0.005 0.000 4.566 8 G HA2 0.455 4.415 3.960 0.000 0.000 0.276 8 G HA3 0.455 4.415 3.960 0.000 0.000 0.276 8 G C 0.701 175.604 174.900 0.005 0.000 1.248 8 G CA 0.504 45.607 45.100 0.005 0.000 0.858 8 G HN 0.639 nan 8.290 nan 0.000 0.549 9 S N 1.332 117.035 115.700 0.004 0.000 2.426 9 S HA -0.306 4.164 4.470 0.000 0.000 0.259 9 S C 1.746 176.348 174.600 0.004 0.000 1.096 9 S CA 1.636 59.839 58.200 0.004 0.000 1.219 9 S CB -1.240 61.963 63.200 0.004 0.000 1.124 9 S HN 1.862 nan 8.310 nan 0.000 0.436 10 S N 1.454 117.157 115.700 0.004 0.000 4.062 10 S HA -0.126 4.344 4.470 0.000 0.000 0.169 10 S C -0.259 174.343 174.600 0.003 0.000 0.452 10 S CA 0.806 59.008 58.200 0.003 0.000 1.350 10 S CB -1.356 61.846 63.200 0.004 0.000 1.747 10 S HN 0.773 nan 8.310 nan 0.000 0.311 11 K N 1.786 122.188 120.400 0.003 0.000 2.793 11 K HA 0.194 4.514 4.320 0.000 0.000 0.269 11 K C -0.245 176.356 176.600 0.002 0.000 1.124 11 K CA -0.625 55.664 56.287 0.003 0.000 1.074 11 K CB 0.717 33.219 32.500 0.003 0.000 1.322 11 K HN 0.466 nan 8.250 nan 0.000 0.532 12 N N 0.340 119.041 118.700 0.002 0.000 2.202 12 N HA 0.044 4.784 4.740 0.000 0.000 0.228 12 N C 0.592 176.103 175.510 0.001 0.000 1.340 12 N CA 0.731 53.782 53.050 0.001 0.000 0.865 12 N CB 0.440 38.928 38.487 0.001 0.000 1.062 12 N HN 0.676 nan 8.380 nan 0.000 0.452 13 G N -1.555 107.245 108.800 0.001 0.000 3.183 13 G HA2 0.676 4.636 3.960 0.000 0.000 0.247 13 G HA3 0.676 4.636 3.960 0.000 0.000 0.247 13 G C -1.018 173.882 174.900 -0.000 0.000 1.211 13 G CA -0.259 44.842 45.100 0.001 0.000 0.835 13 G HN 0.653 nan 8.290 nan 0.000 0.604 14 R N -1.113 119.386 120.500 -0.000 0.000 2.870 14 R HA 0.551 4.891 4.340 0.000 0.000 0.262 14 R C -1.397 174.902 176.300 -0.002 0.000 1.112 14 R CA -0.972 55.127 56.100 -0.001 0.000 0.976 14 R CB -0.389 29.910 30.300 -0.002 0.000 1.261 14 R HN 0.363 nan 8.270 nan 0.000 0.453 15 D N -0.195 120.203 120.400 -0.003 0.000 2.384 15 D HA 0.460 5.100 4.640 0.000 0.000 0.244 15 D C 0.101 176.398 176.300 -0.005 0.000 1.251 15 D CA 0.144 54.142 54.000 -0.004 0.000 0.961 15 D CB 0.890 41.687 40.800 -0.005 0.000 1.116 15 D HN 0.692 nan 8.370 nan 0.000 0.484 16 S N -0.751 114.945 115.700 -0.007 0.000 3.003 16 S HA 0.473 4.943 4.470 0.000 0.000 0.313 16 S C -0.852 173.740 174.600 -0.014 0.000 1.230 16 S CA -0.698 57.495 58.200 -0.011 0.000 0.977 16 S CB 1.799 64.992 63.200 -0.011 0.000 1.340 16 S HN 0.398 nan 8.310 nan 0.000 0.608 17 N N 1.530 120.219 118.700 -0.019 0.000 3.560 17 N HA 0.206 4.946 4.740 0.000 0.000 0.139 17 N C -2.790 172.701 175.510 -0.031 0.000 0.998 17 N CA -0.214 52.823 53.050 -0.020 0.000 2.848 17 N CB 0.319 38.794 38.487 -0.020 0.000 1.325 17 N HN 0.661 nan 8.380 nan 0.000 0.781 18 P HA 0.319 nan 4.420 nan 0.000 0.291 18 P C -0.190 177.079 177.300 -0.052 0.000 1.287 18 P CA 0.252 63.312 63.100 -0.066 0.000 0.767 18 P CB 1.329 32.983 31.700 -0.077 0.000 1.290 19 K N -3.852 116.493 120.400 -0.092 0.000 3.342 19 K HA 0.156 4.476 4.320 0.000 0.000 0.345 19 K C -1.545 174.976 176.600 -0.132 0.000 1.095 19 K CA -0.552 55.719 56.287 -0.026 0.000 0.829 19 K CB 0.047 32.549 32.500 0.003 0.000 1.471 19 K HN 0.263 nan 8.250 nan 0.000 0.428 20 Y N 1.698 121.937 120.300 -0.101 0.000 2.806 20 Y HA 0.344 4.894 4.550 0.000 0.000 0.364 20 Y C -0.254 175.549 175.900 -0.161 0.000 1.101 20 Y CA -0.440 57.586 58.100 -0.123 0.000 1.256 20 Y CB 0.143 38.533 38.460 -0.116 0.000 1.363 20 Y HN 0.169 nan 8.280 nan 0.000 0.592 21 L N 1.619 122.813 121.223 -0.048 0.000 2.454 21 L HA 0.418 4.758 4.340 0.000 0.000 0.284 21 L C 1.132 177.914 176.870 -0.147 0.000 1.139 21 L CA 0.552 55.336 54.840 -0.093 0.000 0.911 21 L CB 0.022 42.032 42.059 -0.081 0.000 1.262 21 L HN 0.825 nan 8.230 nan 0.000 0.453 22 G N 1.378 110.036 108.800 -0.237 0.000 2.617 22 G HA2 -0.193 3.767 3.960 0.000 0.000 0.197 22 G HA3 -0.193 3.767 3.960 0.000 0.000 0.197 22 G C 0.160 174.587 174.900 -0.787 0.000 1.017 22 G CA -0.372 44.520 45.100 -0.347 0.000 0.713 22 G HN 0.396 nan 8.290 nan 0.000 0.481 23 V N 0.280 119.823 119.914 -0.618 0.000 3.765 23 V HA -0.193 3.927 4.120 0.000 0.000 0.536 23 V C 0.680 176.318 176.094 -0.760 0.000 0.682 23 V CA 1.304 63.154 62.300 -0.750 0.000 2.098 23 V CB -0.300 30.964 31.823 -0.931 0.000 2.497 23 V HN 0.859 nan 8.190 nan 0.000 0.519 24 K N 4.154 124.516 120.400 -0.064 0.000 2.402 24 K HA 0.434 4.754 4.320 0.000 0.000 0.285 24 K C 0.254 177.302 176.600 0.747 0.000 1.054 24 K CA 0.385 56.850 56.287 0.298 0.000 1.001 24 K CB 0.058 32.689 32.500 0.219 0.000 0.946 24 K HN 0.654 nan 8.250 nan 0.000 0.473 25 K N 2.099 122.946 120.400 0.745 0.000 3.350 25 K HA -0.115 4.205 4.320 0.000 0.000 0.279 25 K C -1.322 175.634 176.600 0.592 0.000 1.187 25 K CA 0.156 56.870 56.287 0.712 0.000 0.830 25 K CB -1.394 31.336 32.500 0.383 0.000 1.334 25 K HN 0.291 nan 8.250 nan 0.000 0.471 26 F N -0.690 119.131 119.950 -0.214 0.000 2.601 26 F HA 0.386 4.913 4.527 0.000 0.000 0.309 26 F C 1.511 175.795 175.800 -2.527 0.000 1.089 26 F CA -0.898 56.480 58.000 -1.038 0.000 0.940 26 F CB 1.205 39.957 39.000 -0.412 0.000 1.273 26 F HN 0.096 nan 8.300 nan 0.000 0.450 27 G N 1.366 108.971 108.800 -1.990 0.000 3.969 27 G HA2 0.014 3.974 3.960 0.000 0.000 0.219 27 G HA3 0.014 3.974 3.960 0.000 0.000 0.219 27 G C 0.920 175.650 174.900 -0.283 0.000 0.944 27 G CA 0.484 45.009 45.100 -0.958 0.000 0.779 27 G HN 1.233 nan 8.290 nan 0.000 0.718 28 G N -0.709 107.977 108.800 -0.191 0.000 2.869 28 G HA2 0.094 4.054 3.960 0.000 0.000 0.261 28 G HA3 0.094 4.054 3.960 0.000 0.000 0.261 28 G C 0.101 175.059 174.900 0.097 0.000 0.468 28 G CA 0.126 45.316 45.100 0.151 0.000 1.141 28 G HN 0.407 nan 8.290 nan 0.000 0.235 29 E N 1.516 121.737 120.200 0.036 0.000 2.850 29 E HA 0.090 4.440 4.350 0.000 0.000 0.368 29 E C 0.276 176.870 176.600 -0.010 0.000 1.116 29 E CA -0.596 55.813 56.400 0.015 0.000 0.787 29 E CB 1.066 30.768 29.700 0.002 0.000 1.561 29 E HN 0.493 nan 8.360 nan 0.000 0.381 30 V N 1.772 121.674 119.914 -0.020 0.000 5.412 30 V HA -0.246 3.874 4.120 0.000 0.000 0.172 30 V C 0.428 176.501 176.094 -0.034 0.000 0.838 30 V CA 1.073 63.349 62.300 -0.040 0.000 0.652 30 V CB -1.343 30.454 31.823 -0.043 0.000 0.370 30 V HN 0.305 nan 8.190 nan 0.000 0.353 31 V N 4.037 123.927 119.914 -0.039 0.000 3.226 31 V HA 0.395 4.515 4.120 0.000 0.000 0.304 31 V C 0.028 176.093 176.094 -0.049 0.000 1.336 31 V CA -1.492 60.784 62.300 -0.040 0.000 1.066 31 V CB 2.379 34.179 31.823 -0.037 0.000 1.087 31 V HN 0.559 nan 8.190 nan 0.000 0.451 32 K N 1.836 122.205 120.400 -0.051 0.000 2.258 32 K HA 0.067 4.387 4.320 0.000 0.000 0.266 32 K C 0.865 177.422 176.600 -0.072 0.000 1.204 32 K CA 0.774 57.023 56.287 -0.063 0.000 1.206 32 K CB 0.075 32.537 32.500 -0.064 0.000 0.854 32 K HN 0.793 nan 8.250 nan 0.000 0.453 33 A N 3.856 126.633 122.820 -0.071 0.000 2.037 33 A HA 0.020 4.340 4.320 0.000 0.000 0.200 33 A C 0.988 178.516 177.584 -0.093 0.000 1.230 33 A CA 1.521 53.516 52.037 -0.070 0.000 0.695 33 A CB -0.622 18.342 19.000 -0.060 0.000 0.883 33 A HN 0.629 nan 8.150 nan 0.000 0.502 34 G N -0.983 107.751 108.800 -0.110 0.000 2.452 34 G HA2 0.485 4.445 3.960 0.000 0.000 0.324 34 G HA3 0.485 4.445 3.960 0.000 0.000 0.324 34 G C -1.140 173.636 174.900 -0.207 0.000 1.214 34 G CA -0.350 44.657 45.100 -0.155 0.000 0.947 34 G HN 0.599 nan 8.290 nan 0.000 0.478 35 N N 1.069 119.614 118.700 -0.260 0.000 2.287 35 N HA 0.458 5.198 4.740 0.000 0.000 0.289 35 N C -0.598 174.723 175.510 -0.315 0.000 1.066 35 N CA -0.638 52.247 53.050 -0.274 0.000 0.841 35 N CB 1.992 40.355 38.487 -0.206 0.000 1.599 35 N HN 0.220 nan 8.380 nan 0.000 0.476 36 I N 3.092 123.468 120.570 -0.323 0.000 4.099 36 I HA 0.192 4.362 4.170 0.000 0.000 0.386 36 I C -1.021 174.902 176.117 -0.323 0.000 1.097 36 I CA 0.244 61.376 61.300 -0.280 0.000 1.171 36 I CB -0.044 37.790 38.000 -0.277 0.000 2.580 36 I HN 0.494 nan 8.210 nan 0.000 0.801 37 L N 0.108 121.019 121.223 -0.520 0.000 2.588 37 L HA 0.248 4.588 4.340 0.000 0.000 0.256 37 L C 1.223 177.223 176.870 -1.449 0.000 1.083 37 L CA -0.217 54.011 54.840 -1.020 0.000 0.909 37 L CB 1.988 43.310 42.059 -1.229 0.000 1.121 37 L HN -0.281 nan 8.230 nan 0.000 0.470 38 V N 1.472 121.031 119.914 -0.592 0.000 2.238 38 V HA -0.366 3.754 4.120 0.000 0.000 0.253 38 V C 2.329 178.510 176.094 0.145 0.000 1.050 38 V CA 2.884 65.096 62.300 -0.147 0.000 1.045 38 V CB -0.537 31.294 31.823 0.014 0.000 0.670 38 V HN 0.995 nan 8.190 nan 0.000 0.469 39 R N 1.418 122.272 120.500 0.589 0.000 2.416 39 R HA -0.128 4.212 4.340 0.000 0.000 0.205 39 R C 0.718 177.312 176.300 0.490 0.000 1.150 39 R CA 0.274 56.616 56.100 0.404 0.000 1.139 39 R CB -0.806 29.600 30.300 0.177 0.000 0.861 39 R HN 0.677 nan 8.270 nan 0.000 0.480 40 Q N 1.017 121.144 119.800 0.546 0.000 2.587 40 Q HA -0.117 4.223 4.340 0.000 0.000 0.326 40 Q C -0.484 175.655 176.000 0.231 0.000 1.344 40 Q CA 1.045 57.080 55.803 0.386 0.000 1.051 40 Q CB 0.204 28.936 28.738 -0.009 0.000 1.318 40 Q HN 0.343 nan 8.270 nan 0.000 0.481 41 R N 0.361 120.951 120.500 0.151 0.000 2.680 41 R HA 0.288 4.628 4.340 0.000 0.000 0.278 41 R C 0.038 176.359 176.300 0.034 0.000 1.582 41 R CA -0.222 55.921 56.100 0.071 0.000 1.177 41 R CB 1.145 31.482 30.300 0.061 0.000 1.232 41 R HN 0.769 nan 8.270 nan 0.000 0.528 42 G N 0.819 109.622 108.800 0.005 0.000 2.378 42 G HA2 0.061 4.021 3.960 0.000 0.000 0.334 42 G HA3 0.061 4.021 3.960 0.000 0.000 0.334 42 G C 0.291 175.173 174.900 -0.029 0.000 1.339 42 G CA 1.101 46.187 45.100 -0.023 0.000 1.158 42 G HN 0.522 nan 8.290 nan 0.000 0.636 43 T N -3.044 111.478 114.554 -0.053 0.000 2.674 43 T HA 0.342 4.692 4.350 0.000 0.000 0.298 43 T C -1.361 173.273 174.700 -0.108 0.000 1.775 43 T CA -0.605 61.453 62.100 -0.070 0.000 0.960 43 T CB 0.330 69.167 68.868 -0.052 0.000 1.976 43 T HN 0.473 nan 8.240 nan 0.000 0.459 44 K N 1.377 121.702 120.400 -0.125 0.000 2.285 44 K HA 0.504 4.824 4.320 0.000 0.000 0.286 44 K C 0.254 177.015 176.600 0.270 0.000 1.072 44 K CA -0.175 56.069 56.287 -0.070 0.000 0.913 44 K CB 0.050 32.405 32.500 -0.240 0.000 1.067 44 K HN 0.513 nan 8.250 nan 0.000 0.479 45 F N 0.362 120.252 119.950 -0.100 0.000 2.551 45 F HA -0.485 4.042 4.527 0.000 0.000 0.691 45 F C 0.450 176.259 175.800 0.015 0.000 0.498 45 F CA 1.531 59.527 58.000 -0.007 0.000 0.744 45 F CB -1.178 37.843 39.000 0.036 0.000 1.580 45 F HN 0.435 nan 8.300 nan 0.000 0.264 46 K N -0.570 119.984 120.400 0.256 0.000 2.399 46 K HA 0.905 5.225 4.320 0.000 0.000 0.260 46 K C -0.866 175.784 176.600 0.083 0.000 1.049 46 K CA -0.168 56.208 56.287 0.147 0.000 0.890 46 K CB 2.169 34.769 32.500 0.166 0.000 1.430 46 K HN 0.515 nan 8.250 nan 0.000 0.459 47 A N -0.966 121.885 122.820 0.052 0.000 2.527 47 A HA 0.797 5.117 4.320 0.000 0.000 0.293 47 A C -0.070 177.520 177.584 0.010 0.000 1.117 47 A CA -0.129 51.923 52.037 0.025 0.000 0.723 47 A CB 1.653 20.658 19.000 0.008 0.000 1.313 47 A HN 0.744 nan 8.150 nan 0.000 0.411 48 G N -0.523 108.280 108.800 0.005 0.000 4.163 48 G HA2 0.347 4.307 3.960 0.000 0.000 0.210 48 G HA3 0.347 4.307 3.960 0.000 0.000 0.210 48 G C -0.254 174.647 174.900 0.001 0.000 1.036 48 G CA -0.131 44.963 45.100 -0.009 0.000 0.844 48 G HN 0.729 nan 8.290 nan 0.000 0.428 49 Q N 0.474 120.279 119.800 0.008 0.000 2.260 49 Q HA 0.784 5.124 4.340 0.000 0.000 0.238 49 Q C 0.417 176.422 176.000 0.008 0.000 0.948 49 Q CA -0.191 55.618 55.803 0.011 0.000 0.895 49 Q CB 1.813 30.561 28.738 0.016 0.000 1.218 49 Q HN 0.667 nan 8.270 nan 0.000 0.470 50 G N -1.381 107.425 108.800 0.010 0.000 2.316 50 G HA2 0.280 4.240 3.960 0.000 0.000 0.296 50 G HA3 0.280 4.240 3.960 0.000 0.000 0.296 50 G C -1.397 173.510 174.900 0.011 0.000 1.399 50 G CA -0.879 44.226 45.100 0.010 0.000 0.833 50 G HN 0.436 nan 8.290 nan 0.000 0.565 51 V N 1.745 121.666 119.914 0.012 0.000 2.248 51 V HA 0.517 4.637 4.120 0.000 0.000 0.309 51 V C 1.364 177.466 176.094 0.013 0.000 1.722 51 V CA 1.427 63.734 62.300 0.012 0.000 1.693 51 V CB -0.385 31.446 31.823 0.013 0.000 1.470 51 V HN 1.572 nan 8.190 nan 0.000 0.518 52 G N -0.771 108.036 108.800 0.013 0.000 3.765 52 G HA2 0.270 4.230 3.960 0.000 0.000 0.153 52 G HA3 0.270 4.230 3.960 0.000 0.000 0.153 52 G C 0.284 175.191 174.900 0.012 0.000 1.286 52 G CA 0.725 45.833 45.100 0.013 0.000 0.814 52 G HN 0.154 nan 8.290 nan 0.000 0.772 53 M N -1.355 118.252 119.600 0.011 0.000 7.129 53 M HA -0.136 4.344 4.480 0.000 0.000 0.569 53 M C 1.774 178.079 176.300 0.009 0.000 0.694 53 M CA 0.865 56.172 55.300 0.011 0.000 1.281 53 M CB -1.542 31.065 32.600 0.011 0.000 1.084 53 M HN 0.854 nan 8.290 nan 0.000 0.496 54 G N 3.158 111.962 108.800 0.007 0.000 2.793 54 G HA2 -0.018 3.942 3.960 0.000 0.000 0.927 54 G HA3 -0.018 3.942 3.960 0.000 0.000 0.927 54 G C 0.109 175.004 174.900 -0.009 0.000 0.975 54 G CA 1.897 46.999 45.100 0.002 0.000 1.071 54 G HN 0.909 nan 8.290 nan 0.000 0.985 55 R N -1.706 118.770 120.500 -0.041 0.000 3.112 55 R HA 0.323 4.663 4.340 0.000 0.000 0.271 55 R C -2.463 173.720 176.300 -0.195 0.000 1.008 55 R CA -0.856 55.204 56.100 -0.067 0.000 0.903 55 R CB 0.700 30.985 30.300 -0.025 0.000 1.267 55 R HN 0.418 nan 8.270 nan 0.000 0.514 56 D N 1.587 121.882 120.400 -0.174 0.000 2.308 56 D HA 0.316 4.956 4.640 0.000 0.000 0.242 56 D C -1.139 175.068 176.300 -0.155 0.000 1.059 56 D CA -0.230 53.616 54.000 -0.257 0.000 0.830 56 D CB 1.206 41.956 40.800 -0.083 0.000 1.161 56 D HN 0.565 nan 8.370 nan 0.000 0.494 57 H N -1.036 118.092 119.070 0.097 0.000 2.539 57 H HA 0.462 5.018 4.556 0.000 0.000 0.332 57 H C -0.202 175.219 175.328 0.154 0.000 1.031 57 H CA -1.024 55.089 56.048 0.108 0.000 1.206 57 H CB 1.025 30.834 29.762 0.079 0.000 1.446 57 H HN -0.008 nan 8.280 nan 0.000 0.496 58 T N 1.688 116.428 114.554 0.311 0.000 2.963 58 T HA 0.215 4.565 4.350 0.000 0.000 0.343 58 T C 0.632 175.566 174.700 0.391 0.000 1.146 58 T CA -0.916 61.408 62.100 0.374 0.000 1.016 58 T CB -0.189 68.873 68.868 0.324 0.000 1.046 58 T HN 0.676 nan 8.240 nan 0.000 0.496 59 L N 3.206 124.616 121.223 0.312 0.000 3.777 59 L HA 0.053 4.393 4.340 0.000 0.000 0.268 59 L C -0.682 175.989 176.870 -0.331 0.000 1.223 59 L CA 0.648 55.477 54.840 -0.019 0.000 0.848 59 L CB -1.115 40.813 42.059 -0.217 0.000 1.215 59 L HN 0.603 nan 8.230 nan 0.000 0.445 60 F N -0.454 119.584 119.950 0.147 0.000 2.573 60 F HA 0.651 5.178 4.527 0.000 0.000 0.316 60 F C 0.104 175.980 175.800 0.127 0.000 1.148 60 F CA -0.743 57.333 58.000 0.127 0.000 0.940 60 F CB 1.390 40.463 39.000 0.121 0.000 1.214 60 F HN -0.224 nan 8.300 nan 0.000 0.448 61 A N 3.394 126.361 122.820 0.246 0.000 2.475 61 A HA 0.975 5.295 4.320 0.000 0.000 0.301 61 A C -1.802 175.823 177.584 0.068 0.000 1.059 61 A CA -0.499 51.633 52.037 0.158 0.000 0.710 61 A CB 1.756 20.951 19.000 0.325 0.000 1.288 61 A HN 0.704 nan 8.150 nan 0.000 0.408 62 L N -0.089 121.102 121.223 -0.053 0.000 2.786 62 L HA 0.487 4.827 4.340 0.000 0.000 0.259 62 L C 1.881 178.638 176.870 -0.188 0.000 1.099 62 L CA 0.641 55.444 54.840 -0.062 0.000 0.995 62 L CB 1.121 43.169 42.059 -0.018 0.000 1.580 62 L HN 1.103 nan 8.230 nan 0.000 0.373 63 S N -0.220 115.395 115.700 -0.142 0.000 2.470 63 S HA -0.155 4.315 4.470 0.000 0.000 0.255 63 S C 0.213 174.635 174.600 -0.298 0.000 1.058 63 S CA 1.816 59.905 58.200 -0.183 0.000 1.310 63 S CB -0.400 62.739 63.200 -0.102 0.000 1.222 63 S HN 0.688 nan 8.310 nan 0.000 0.431 64 D N -1.819 118.456 120.400 -0.209 0.000 2.779 64 D HA 0.596 5.236 4.640 0.000 0.000 0.331 64 D C -0.191 176.034 176.300 -0.125 0.000 1.331 64 D CA 0.034 53.904 54.000 -0.215 0.000 0.866 64 D CB 1.154 41.837 40.800 -0.195 0.000 1.409 64 D HN 0.640 nan 8.370 nan 0.000 0.486 65 G N -0.324 108.415 108.800 -0.101 0.000 3.140 65 G HA2 0.655 4.615 3.960 0.000 0.000 0.271 65 G HA3 0.655 4.615 3.960 0.000 0.000 0.271 65 G C -1.265 173.599 174.900 -0.060 0.000 1.370 65 G CA -0.460 44.598 45.100 -0.069 0.000 1.014 65 G HN 0.133 nan 8.290 nan 0.000 0.541 66 K N -0.190 120.174 120.400 -0.060 0.000 2.270 66 K HA 0.603 4.923 4.320 0.000 0.000 0.255 66 K C 0.414 176.966 176.600 -0.080 0.000 0.936 66 K CA -0.652 55.599 56.287 -0.059 0.000 0.809 66 K CB 2.001 34.466 32.500 -0.057 0.000 1.131 66 K HN 0.410 nan 8.250 nan 0.000 0.427 67 V N -0.801 119.068 119.914 -0.074 0.000 4.175 67 V HA 0.485 4.605 4.120 0.000 0.000 0.272 67 V C 0.006 175.970 176.094 -0.215 0.000 1.171 67 V CA -0.728 61.508 62.300 -0.106 0.000 0.803 67 V CB 0.435 32.230 31.823 -0.046 0.000 1.223 67 V HN 0.334 nan 8.190 nan 0.000 0.413 68 V N 0.182 119.955 119.914 -0.235 0.000 2.666 68 V HA 0.280 4.400 4.120 0.000 0.000 0.269 68 V C 0.244 176.177 176.094 -0.268 0.000 0.926 68 V CA -0.345 61.718 62.300 -0.396 0.000 1.035 68 V CB 0.161 31.802 31.823 -0.304 0.000 1.099 68 V HN 0.711 nan 8.190 nan 0.000 0.519 69 F N 1.464 121.385 119.950 -0.048 0.000 2.876 69 F HA -0.345 4.182 4.527 0.000 0.000 0.410 69 F C 1.477 177.258 175.800 -0.031 0.000 0.603 69 F CA 2.575 60.553 58.000 -0.036 0.000 0.721 69 F CB -0.881 38.099 39.000 -0.033 0.000 1.488 69 F HN 0.524 nan 8.300 nan 0.000 0.269 70 I N -6.592 114.043 120.570 0.109 0.000 4.241 70 I HA 0.029 4.199 4.170 0.000 0.000 0.407 70 I C 0.550 176.675 176.117 0.014 0.000 0.900 70 I CA -0.159 61.178 61.300 0.060 0.000 1.302 70 I CB -0.852 37.190 38.000 0.069 0.000 2.978 70 I HN -0.037 nan 8.210 nan 0.000 0.874 71 N N 3.410 122.097 118.700 -0.022 0.000 2.431 71 N HA 0.303 5.043 4.740 0.000 0.000 0.289 71 N C 0.526 175.993 175.510 -0.072 0.000 1.277 71 N CA -0.153 52.865 53.050 -0.054 0.000 0.972 71 N CB 0.786 39.214 38.487 -0.099 0.000 1.143 71 N HN 0.106 nan 8.380 nan 0.000 0.578 72 K N -0.473 119.873 120.400 -0.091 0.000 1.770 72 K HA -0.255 4.065 4.320 0.000 0.000 0.116 72 K C 0.381 176.957 176.600 -0.040 0.000 1.151 72 K CA 1.783 58.019 56.287 -0.084 0.000 0.383 72 K CB -1.412 30.999 32.500 -0.149 0.000 0.607 72 K HN 0.813 nan 8.250 nan 0.000 0.907 73 G N 0.983 109.758 108.800 -0.041 0.000 2.269 73 G HA2 0.330 4.290 3.960 0.000 0.000 0.297 73 G HA3 0.330 4.290 3.960 0.000 0.000 0.297 73 G C -1.360 173.532 174.900 -0.013 0.000 1.340 73 G CA -0.709 44.382 45.100 -0.017 0.000 1.240 73 G HN 0.252 nan 8.290 nan 0.000 0.596 74 K N 2.039 122.438 120.400 -0.002 0.000 2.161 74 K HA 0.187 4.507 4.320 0.000 0.000 0.260 74 K C 1.540 178.138 176.600 -0.004 0.000 1.158 74 K CA 0.560 56.847 56.287 0.001 0.000 1.172 74 K CB 0.206 32.715 32.500 0.014 0.000 0.917 74 K HN 0.652 nan 8.250 nan 0.000 0.410 75 G N 1.431 110.226 108.800 -0.009 0.000 2.846 75 G HA2 0.199 4.159 3.960 0.000 0.000 0.257 75 G HA3 0.199 4.159 3.960 0.000 0.000 0.257 75 G C 0.623 175.505 174.900 -0.030 0.000 1.253 75 G CA 0.281 45.379 45.100 -0.003 0.000 0.918 75 G HN 0.682 nan 8.290 nan 0.000 0.597 76 A N -1.707 121.080 122.820 -0.055 0.000 2.836 76 A HA 0.070 4.390 4.320 0.000 0.000 0.206 76 A C 1.274 178.791 177.584 -0.111 0.000 2.193 76 A CA 0.075 52.023 52.037 -0.148 0.000 1.435 76 A CB -0.420 18.556 19.000 -0.039 0.000 0.911 76 A HN 0.485 nan 8.150 nan 0.000 0.430 77 R N 1.707 122.239 120.500 0.053 0.000 2.853 77 R HA 0.320 4.660 4.340 0.000 0.000 0.238 77 R C -0.610 175.780 176.300 0.150 0.000 1.538 77 R CA -0.192 56.009 56.100 0.168 0.000 1.166 77 R CB -1.214 29.148 30.300 0.105 0.000 1.201 77 R HN 0.398 nan 8.270 nan 0.000 0.606 78 F N 2.222 122.082 119.950 -0.151 0.000 2.625 78 F HA -0.182 4.345 4.527 0.000 0.000 0.292 78 F C 1.457 177.001 175.800 -0.426 0.000 1.035 78 F CA 0.695 58.366 58.000 -0.549 0.000 1.259 78 F CB 0.077 38.559 39.000 -0.863 0.000 0.976 78 F HN 0.362 nan 8.300 nan 0.000 0.652 79 I N 0.281 120.607 120.570 -0.407 0.000 2.437 79 I HA -0.078 4.092 4.170 0.000 0.000 0.247 79 I C 0.470 176.634 176.117 0.078 0.000 1.672 79 I CA -0.010 61.234 61.300 -0.094 0.000 0.975 79 I CB 0.459 38.501 38.000 0.069 0.000 1.624 79 I HN 0.608 nan 8.210 nan 0.000 0.436 80 S N 2.722 118.457 115.700 0.059 0.000 2.537 80 S HA 0.039 4.509 4.470 0.000 0.000 0.240 80 S C 0.862 175.574 174.600 0.187 0.000 0.981 80 S CA 0.659 59.106 58.200 0.411 0.000 0.948 80 S CB -0.465 62.981 63.200 0.409 0.000 0.759 80 S HN 0.417 nan 8.310 nan 0.000 0.531 81 I N 0.496 121.112 120.570 0.076 0.000 8.975 81 I HA -0.235 3.935 4.170 0.000 0.000 0.126 81 I C 0.871 176.967 176.117 -0.035 0.000 1.857 81 I CA 0.727 62.020 61.300 -0.012 0.000 2.051 81 I CB -1.111 36.839 38.000 -0.084 0.000 3.917 81 I HN 0.242 nan 8.210 nan 0.000 0.173 82 E N 3.655 123.820 120.200 -0.057 0.000 2.245 82 E HA -0.318 4.032 4.350 0.000 0.000 0.217 82 E C 1.684 178.256 176.600 -0.048 0.000 1.069 82 E CA 2.143 58.511 56.400 -0.052 0.000 0.877 82 E CB -0.156 29.505 29.700 -0.065 0.000 0.757 82 E HN 0.829 nan 8.360 nan 0.000 0.464 83 A N 0.034 122.809 122.820 -0.076 0.000 2.233 83 A HA 0.309 4.629 4.320 0.000 0.000 0.230 83 A C 1.148 178.721 177.584 -0.019 0.000 1.347 83 A CA 0.790 52.792 52.037 -0.058 0.000 1.087 83 A CB -0.376 18.563 19.000 -0.101 0.000 0.871 83 A HN 0.250 nan 8.150 nan 0.000 0.519 84 A N -0.784 122.037 122.820 0.000 0.000 2.605 84 A HA 0.400 4.720 4.320 0.000 0.000 0.292 84 A C 0.449 178.050 177.584 0.028 0.000 1.055 84 A CA -0.323 51.733 52.037 0.032 0.000 0.969 84 A CB 0.157 19.198 19.000 0.069 0.000 1.236 84 A HN 0.575 nan 8.150 nan 0.000 0.534 85 Q N 0.385 120.192 119.800 0.011 0.000 2.169 85 Q HA 0.435 4.775 4.340 0.000 0.000 0.234 85 Q C 0.154 176.160 176.000 0.010 0.000 0.980 85 Q CA -0.379 55.429 55.803 0.008 0.000 0.941 85 Q CB 0.593 29.329 28.738 -0.002 0.000 1.199 85 Q HN 0.472 nan 8.270 nan 0.000 0.496 86 T N 0.020 114.579 114.554 0.009 0.000 2.765 86 T HA -0.089 4.261 4.350 0.000 0.000 0.275 86 T C 0.587 175.292 174.700 0.008 0.000 1.007 86 T CA -0.534 61.571 62.100 0.009 0.000 1.175 86 T CB 0.079 68.951 68.868 0.006 0.000 0.993 86 T HN 0.636 nan 8.240 nan 0.000 0.510 87 E N 0.000 120.207 120.200 0.011 0.000 2.725 87 E HA 0.000 4.350 4.350 0.000 0.000 0.291 87 E CA 0.000 56.406 56.400 0.010 0.000 0.976 87 E CB 0.000 29.707 29.700 0.011 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440