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 1lnx_1_B DATA FIRST_RESID 8 DATA SEQUENCE CFATLGATLQ DSIGKQVLVK LRDSHEIRGI LRSFDQHVNL LLEDAEEIID DATA SEQUENCE GNVYKRGTMV VRGENVLFIS PVP 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 8 C HA 0.000 nan 4.460 nan 0.000 0.000 8 C C 0.000 175.029 174.990 0.065 0.000 0.000 8 C CA 0.000 58.973 59.018 -0.076 0.000 0.000 8 C CB 0.000 27.753 27.740 0.021 0.000 0.000 9 F N -0.749 119.203 119.950 0.003 0.000 2.678 9 F HA 0.869 5.396 4.527 -0.000 0.000 0.308 9 F C -0.111 175.691 175.800 0.003 0.000 1.118 9 F CA -0.715 57.287 58.000 0.004 0.000 0.959 9 F CB 0.180 39.184 39.000 0.005 0.000 1.305 9 F HN 0.264 nan 8.300 nan 0.000 0.443 10 A N 0.760 123.719 122.820 0.231 0.000 2.425 10 A HA 0.500 4.820 4.320 -0.000 0.000 0.249 10 A C 0.807 178.527 177.584 0.227 0.000 1.084 10 A CA 0.243 52.358 52.037 0.130 0.000 0.781 10 A CB 0.039 19.097 19.000 0.096 0.000 1.019 10 A HN 1.206 nan 8.150 nan 0.000 0.490 11 T N 0.673 115.295 114.554 0.114 0.000 3.186 11 T HA 0.241 4.591 4.350 -0.000 0.000 0.257 11 T C 0.986 175.735 174.700 0.081 0.000 1.029 11 T CA -0.031 62.152 62.100 0.139 0.000 0.916 11 T CB -0.401 68.501 68.868 0.057 0.000 1.041 11 T HN 0.300 nan 8.240 nan 0.000 0.562 12 L N 1.808 123.067 121.223 0.059 0.000 2.027 12 L HA 0.239 4.579 4.340 -0.000 0.000 0.206 12 L C 2.862 179.730 176.870 -0.004 0.000 1.074 12 L CA 2.017 56.867 54.840 0.015 0.000 0.745 12 L CB -1.144 40.921 42.059 0.010 0.000 0.898 12 L HN 0.485 nan 8.230 nan 0.000 0.433 13 G N -0.958 107.862 108.800 0.033 0.000 2.440 13 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 13 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 13 G C 1.709 176.640 174.900 0.053 0.000 1.154 13 G CA 0.882 46.007 45.100 0.043 0.000 0.767 13 G HN 0.493 nan 8.290 nan 0.000 0.552 14 A N 0.062 122.927 122.820 0.076 0.000 1.972 14 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 14 A C 2.512 180.121 177.584 0.042 0.000 1.169 14 A CA 2.350 54.437 52.037 0.083 0.000 0.635 14 A CB -0.776 18.296 19.000 0.121 0.000 0.810 14 A HN 0.301 nan 8.150 nan 0.000 0.446 15 T N 0.531 115.088 114.554 0.005 0.000 2.737 15 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 15 T C 1.810 176.464 174.700 -0.078 0.000 1.038 15 T CA 1.433 63.518 62.100 -0.026 0.000 1.144 15 T CB -0.372 68.475 68.868 -0.035 0.000 0.866 15 T HN 0.388 nan 8.240 nan 0.000 0.434 16 L N 0.790 121.899 121.223 -0.191 0.000 2.046 16 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 16 L C 2.886 179.631 176.870 -0.209 0.000 1.077 16 L CA 1.467 56.050 54.840 -0.428 0.000 0.747 16 L CB -0.687 40.739 42.059 -1.056 0.000 0.896 16 L HN 0.348 nan 8.230 nan 0.000 0.432 17 Q N -0.141 119.690 119.800 0.052 0.000 2.096 17 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 17 Q C 1.634 177.719 176.000 0.142 0.000 0.982 17 Q CA 1.563 57.531 55.803 0.274 0.000 0.850 17 Q CB -0.136 28.737 28.738 0.225 0.000 0.901 17 Q HN 0.467 nan 8.270 nan 0.000 0.422 18 D N -0.271 120.171 120.400 0.070 0.000 2.350 18 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 18 D C 1.065 177.388 176.300 0.039 0.000 0.968 18 D CA 0.675 54.704 54.000 0.049 0.000 0.894 18 D CB 0.093 40.912 40.800 0.031 0.000 0.909 18 D HN 0.049 nan 8.370 nan 0.000 0.520 19 S N -0.023 115.694 115.700 0.029 0.000 2.556 19 S HA 0.107 4.577 4.470 -0.000 0.000 0.216 19 S C 0.866 175.499 174.600 0.055 0.000 0.970 19 S CA -0.426 57.787 58.200 0.022 0.000 0.912 19 S CB 0.780 63.969 63.200 -0.019 0.000 0.790 19 S HN 0.134 nan 8.310 nan 0.000 0.504 20 I N 2.307 122.935 120.570 0.096 0.000 2.683 20 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 20 I C 1.617 177.775 176.117 0.069 0.000 1.175 20 I CA 1.087 62.455 61.300 0.112 0.000 1.429 20 I CB -0.513 37.567 38.000 0.133 0.000 1.371 20 I HN 0.463 nan 8.210 nan 0.000 0.569 21 G N 5.864 114.700 108.800 0.060 0.000 2.179 21 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 21 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 21 G C 0.445 175.367 174.900 0.036 0.000 0.977 21 G CA -0.102 45.024 45.100 0.042 0.000 0.641 21 G HN 0.562 nan 8.290 nan 0.000 0.533 22 K N 0.041 120.464 120.400 0.038 0.000 2.166 22 K HA 0.505 4.825 4.320 -0.000 0.000 0.245 22 K C 0.116 176.735 176.600 0.031 0.000 0.967 22 K CA -0.857 55.448 56.287 0.031 0.000 0.863 22 K CB 0.955 33.471 32.500 0.027 0.000 1.107 22 K HN 0.023 nan 8.250 nan 0.000 0.436 23 Q N 2.216 122.033 119.800 0.028 0.000 2.297 23 Q HA 0.130 4.470 4.340 -0.000 0.000 0.267 23 Q C -0.733 175.287 176.000 0.034 0.000 1.006 23 Q CA 0.008 55.829 55.803 0.030 0.000 0.896 23 Q CB 1.019 29.774 28.738 0.028 0.000 1.186 23 Q HN 0.488 nan 8.270 nan 0.000 0.392 24 V N 1.720 121.657 119.914 0.038 0.000 2.823 24 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 24 V C -0.843 175.285 176.094 0.056 0.000 1.072 24 V CA -1.310 61.017 62.300 0.046 0.000 0.937 24 V CB 1.907 33.752 31.823 0.038 0.000 1.013 24 V HN 0.587 nan 8.190 nan 0.000 0.430 25 L N 4.750 126.026 121.223 0.088 0.000 2.275 25 L HA 0.828 5.168 4.340 -0.000 0.000 0.288 25 L C -0.552 176.368 176.870 0.084 0.000 1.046 25 L CA 0.082 54.984 54.840 0.102 0.000 0.805 25 L CB 1.459 43.621 42.059 0.172 0.000 1.193 25 L HN 0.673 nan 8.230 nan 0.000 0.426 26 V N 5.049 124.947 119.914 -0.027 0.000 2.588 26 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 26 V C -0.261 175.653 176.094 -0.301 0.000 1.042 26 V CA -0.858 61.350 62.300 -0.153 0.000 0.877 26 V CB 1.684 33.458 31.823 -0.081 0.000 0.996 26 V HN 0.697 nan 8.190 nan 0.000 0.425 27 K N 4.357 124.374 120.400 -0.638 0.000 2.207 27 K HA 0.822 5.142 4.320 -0.000 0.000 0.255 27 K C -1.270 175.128 176.600 -0.337 0.000 0.941 27 K CA -0.641 55.324 56.287 -0.536 0.000 0.825 27 K CB 2.264 34.264 32.500 -0.832 0.000 1.119 27 K HN 0.492 nan 8.250 nan 0.000 0.430 28 L N 1.392 122.525 121.223 -0.150 0.000 2.256 28 L HA 0.572 4.912 4.340 -0.000 0.000 0.261 28 L C 0.277 177.143 176.870 -0.006 0.000 1.022 28 L CA -1.521 53.279 54.840 -0.067 0.000 0.828 28 L CB 1.026 43.066 42.059 -0.033 0.000 1.374 28 L HN 0.387 nan 8.230 nan 0.000 0.436 29 R N 0.649 121.155 120.500 0.010 0.000 2.811 29 R HA 0.018 4.358 4.340 -0.000 0.000 0.265 29 R C -0.390 175.975 176.300 0.108 0.000 1.026 29 R CA 0.196 56.318 56.100 0.035 0.000 1.142 29 R CB -0.232 30.082 30.300 0.023 0.000 1.027 29 R HN 0.704 nan 8.270 nan 0.000 0.465 30 D N -0.211 120.230 120.400 0.069 0.000 2.981 30 D HA -0.157 4.483 4.640 -0.000 0.000 0.223 30 D C -0.646 175.623 176.300 -0.052 0.000 1.151 30 D CA 1.274 55.309 54.000 0.060 0.000 0.827 30 D CB -1.242 39.654 40.800 0.160 0.000 1.101 30 D HN 0.594 nan 8.370 nan 0.000 0.426 31 S N -1.239 114.430 115.700 -0.051 0.000 3.672 31 S HA -0.236 4.234 4.470 -0.000 0.000 0.319 31 S C 0.153 174.624 174.600 -0.216 0.000 1.151 31 S CA 0.617 58.745 58.200 -0.119 0.000 0.911 31 S CB -1.090 62.031 63.200 -0.132 0.000 0.939 31 S HN 0.537 nan 8.310 nan 0.000 0.524 32 H N 1.274 120.308 119.070 -0.061 0.000 2.487 32 H HA 0.483 5.039 4.556 -0.000 0.000 0.333 32 H C 0.401 175.679 175.328 -0.083 0.000 1.114 32 H CA -0.002 56.006 56.048 -0.065 0.000 1.310 32 H CB 0.992 30.714 29.762 -0.066 0.000 1.462 32 H HN 0.475 nan 8.280 nan 0.000 0.516 33 E N 3.621 123.841 120.200 0.033 0.000 2.218 33 E HA 0.413 4.763 4.350 -0.000 0.000 0.263 33 E C -1.209 175.404 176.600 0.021 0.000 0.879 33 E CA -0.505 55.892 56.400 -0.005 0.000 0.762 33 E CB 1.158 30.858 29.700 -0.000 0.000 1.166 33 E HN 0.480 nan 8.360 nan 0.000 0.415 34 I N 3.141 123.710 120.570 -0.002 0.000 2.689 34 I HA 0.524 4.694 4.170 -0.000 0.000 0.299 34 I C -0.330 175.797 176.117 0.017 0.000 1.059 34 I CA -0.848 60.461 61.300 0.015 0.000 1.055 34 I CB 2.302 40.304 38.000 0.003 0.000 1.243 34 I HN 0.378 nan 8.210 nan 0.000 0.425 35 R N 2.137 122.656 120.500 0.032 0.000 2.686 35 R HA 0.853 5.192 4.340 -0.000 0.000 0.283 35 R C -0.815 175.505 176.300 0.033 0.000 0.978 35 R CA -0.649 55.472 56.100 0.036 0.000 0.897 35 R CB 2.340 32.665 30.300 0.041 0.000 1.192 35 R HN 0.899 nan 8.270 nan 0.000 0.457 36 G N 1.939 110.759 108.800 0.033 0.000 2.356 36 G HA2 0.268 4.228 3.960 -0.000 0.000 0.294 36 G HA3 0.268 4.228 3.960 -0.000 0.000 0.294 36 G C -1.572 173.348 174.900 0.033 0.000 1.423 36 G CA -0.861 44.258 45.100 0.031 0.000 0.806 36 G HN 0.424 nan 8.290 nan 0.000 0.527 37 I N 0.839 121.429 120.570 0.033 0.000 2.315 37 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 37 I C 0.017 176.160 176.117 0.044 0.000 1.006 37 I CA -0.617 60.705 61.300 0.036 0.000 1.265 37 I CB 1.534 39.553 38.000 0.032 0.000 1.387 37 I HN 0.363 nan 8.210 nan 0.000 0.475 38 L N 8.316 129.570 121.223 0.053 0.000 2.433 38 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 38 L C 1.013 177.936 176.870 0.089 0.000 1.128 38 L CA 0.705 55.590 54.840 0.076 0.000 0.875 38 L CB -0.032 42.074 42.059 0.078 0.000 1.171 38 L HN 0.523 nan 8.230 nan 0.000 0.463 39 R N 2.058 122.611 120.500 0.089 0.000 2.250 39 R HA 0.358 4.698 4.340 -0.000 0.000 0.194 39 R C 0.089 176.434 176.300 0.076 0.000 0.927 39 R CA 0.245 56.387 56.100 0.071 0.000 1.052 39 R CB 0.271 30.597 30.300 0.044 0.000 1.055 39 R HN 0.664 nan 8.270 nan 0.000 0.537 40 S N -0.601 115.165 115.700 0.110 0.000 2.587 40 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 40 S C -1.868 172.832 174.600 0.167 0.000 1.154 40 S CA -0.769 57.462 58.200 0.051 0.000 0.824 40 S CB 1.007 64.194 63.200 -0.022 0.000 1.118 40 S HN 0.125 nan 8.310 nan 0.000 0.462 41 F N 0.573 120.527 119.950 0.005 0.000 2.770 41 F HA 0.769 5.296 4.527 -0.000 0.000 0.313 41 F C -1.401 174.398 175.800 -0.001 0.000 1.154 41 F CA -0.926 57.078 58.000 0.007 0.000 0.923 41 F CB 0.374 39.379 39.000 0.009 0.000 1.301 41 F HN 0.590 nan 8.300 nan 0.000 0.449 42 D N -0.423 120.077 120.400 0.168 0.000 2.687 42 D HA 0.208 4.848 4.640 -0.000 0.000 0.264 42 D C 0.603 176.997 176.300 0.155 0.000 1.091 42 D CA -0.318 53.709 54.000 0.045 0.000 1.123 42 D CB 0.591 41.399 40.800 0.013 0.000 1.407 42 D HN 0.746 nan 8.370 nan 0.000 0.591 43 Q N -0.893 118.878 119.800 -0.049 0.000 2.364 43 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 43 Q C 0.409 176.279 176.000 -0.217 0.000 0.977 43 Q CA 1.187 56.905 55.803 -0.141 0.000 0.885 43 Q CB -0.480 28.087 28.738 -0.286 0.000 0.941 43 Q HN 0.507 nan 8.270 nan 0.000 0.464 44 H N 0.289 119.410 119.070 0.085 0.000 2.539 44 H HA 0.193 4.749 4.556 -0.000 0.000 0.269 44 H C 0.727 176.094 175.328 0.065 0.000 0.980 44 H CA 0.424 56.508 56.048 0.060 0.000 1.152 44 H CB 0.678 30.465 29.762 0.042 0.000 1.407 44 H HN 0.089 nan 8.280 nan 0.000 0.564 45 V N 0.377 120.385 119.914 0.158 0.000 4.032 45 V HA -0.283 3.837 4.120 -0.000 0.000 0.231 45 V C 0.299 176.469 176.094 0.127 0.000 0.429 45 V CA 0.593 62.967 62.300 0.125 0.000 0.934 45 V CB -2.189 29.677 31.823 0.071 0.000 1.004 45 V HN 0.519 nan 8.190 nan 0.000 1.283 46 N N 1.192 119.984 118.700 0.153 0.000 2.518 46 N HA 0.615 5.355 4.740 -0.000 0.000 0.266 46 N C -0.242 175.346 175.510 0.131 0.000 1.196 46 N CA 0.198 53.316 53.050 0.113 0.000 0.947 46 N CB 1.316 39.867 38.487 0.107 0.000 1.098 46 N HN 0.566 nan 8.380 nan 0.000 0.450 47 L N 1.299 122.579 121.223 0.095 0.000 2.370 47 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 47 L C -0.682 176.233 176.870 0.074 0.000 1.002 47 L CA -1.119 53.787 54.840 0.109 0.000 0.818 47 L CB 1.871 43.979 42.059 0.081 0.000 1.325 47 L HN 0.217 nan 8.230 nan 0.000 0.418 48 L N 3.284 124.556 121.223 0.082 0.000 2.319 48 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 48 L C -1.218 175.686 176.870 0.055 0.000 1.005 48 L CA -0.018 54.854 54.840 0.053 0.000 0.828 48 L CB 1.141 43.225 42.059 0.041 0.000 1.227 48 L HN 0.436 nan 8.230 nan 0.000 0.415 49 L N 4.283 125.531 121.223 0.040 0.000 2.342 49 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 49 L C -0.231 176.657 176.870 0.030 0.000 1.008 49 L CA -0.682 54.181 54.840 0.038 0.000 0.818 49 L CB 2.195 44.273 42.059 0.032 0.000 1.296 49 L HN 0.591 nan 8.230 nan 0.000 0.427 50 E N 0.583 120.801 120.200 0.030 0.000 2.299 50 E HA 0.215 4.565 4.350 -0.000 0.000 0.265 50 E C -1.104 175.511 176.600 0.025 0.000 0.911 50 E CA -0.798 55.617 56.400 0.025 0.000 0.789 50 E CB 1.554 31.268 29.700 0.023 0.000 1.246 50 E HN 0.522 nan 8.360 nan 0.000 0.427 51 D N 0.157 120.571 120.400 0.022 0.000 2.701 51 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 51 D C -0.620 175.696 176.300 0.027 0.000 1.155 51 D CA 1.069 55.083 54.000 0.023 0.000 0.649 51 D CB -1.269 39.543 40.800 0.020 0.000 1.050 51 D HN 0.468 nan 8.370 nan 0.000 0.425 52 A N 0.835 123.672 122.820 0.028 0.000 2.340 52 A HA 0.536 4.856 4.320 -0.000 0.000 0.268 52 A C 0.726 178.334 177.584 0.041 0.000 1.100 52 A CA -0.181 51.875 52.037 0.032 0.000 0.803 52 A CB 0.879 19.896 19.000 0.028 0.000 1.043 52 A HN 0.272 nan 8.150 nan 0.000 0.488 53 E N 1.236 121.465 120.200 0.049 0.000 2.413 53 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 53 E C -1.486 175.164 176.600 0.084 0.000 0.958 53 E CA -0.851 55.592 56.400 0.072 0.000 0.779 53 E CB 1.401 31.139 29.700 0.064 0.000 1.278 53 E HN 0.620 nan 8.360 nan 0.000 0.456 54 E N 1.468 121.745 120.200 0.128 0.000 2.204 54 E HA 0.437 4.787 4.350 -0.000 0.000 0.276 54 E C -0.529 176.178 176.600 0.178 0.000 0.974 54 E CA -0.736 55.738 56.400 0.123 0.000 0.815 54 E CB 1.997 31.752 29.700 0.091 0.000 1.119 54 E HN 0.367 nan 8.360 nan 0.000 0.393 55 I N 4.213 124.856 120.570 0.121 0.000 2.330 55 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 55 I C -0.527 175.650 176.117 0.099 0.000 1.025 55 I CA -0.330 61.044 61.300 0.123 0.000 1.197 55 I CB 0.447 38.491 38.000 0.074 0.000 1.358 55 I HN 0.322 nan 8.210 nan 0.000 0.467 56 I N 5.724 126.390 120.570 0.159 0.000 2.410 56 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 56 I C -0.295 175.889 176.117 0.112 0.000 1.009 56 I CA -0.500 60.845 61.300 0.075 0.000 1.111 56 I CB 1.443 39.413 38.000 -0.050 0.000 1.262 56 I HN 0.545 nan 8.210 nan 0.000 0.443 57 D N 5.168 125.596 120.400 0.046 0.000 2.811 57 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 57 D C 1.143 177.478 176.300 0.058 0.000 1.157 57 D CA 1.617 55.644 54.000 0.045 0.000 0.716 57 D CB -0.954 39.876 40.800 0.049 0.000 1.077 57 D HN 1.172 nan 8.370 nan 0.000 0.428 58 G N -0.902 107.933 108.800 0.059 0.000 2.179 58 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 58 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 58 G C 0.138 175.068 174.900 0.049 0.000 0.977 58 G CA 0.336 45.465 45.100 0.047 0.000 0.641 58 G HN 0.462 nan 8.290 nan 0.000 0.533 59 N N -0.574 118.180 118.700 0.089 0.000 2.384 59 N HA 0.615 5.355 4.740 -0.000 0.000 0.301 59 N C -0.353 175.184 175.510 0.044 0.000 1.133 59 N CA -0.396 52.671 53.050 0.028 0.000 0.853 59 N CB 2.250 40.736 38.487 -0.000 0.000 1.241 59 N HN 0.070 nan 8.380 nan 0.000 0.502 60 V N 2.193 122.044 119.914 -0.106 0.000 2.398 60 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 60 V C -1.060 174.901 176.094 -0.222 0.000 1.026 60 V CA -0.535 61.736 62.300 -0.048 0.000 0.868 60 V CB 0.085 31.888 31.823 -0.034 0.000 0.982 60 V HN 0.477 nan 8.190 nan 0.000 0.443 61 Y N 3.377 123.685 120.300 0.012 0.000 2.356 61 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 61 Y C 0.534 176.442 175.900 0.012 0.000 0.958 61 Y CA -0.975 57.133 58.100 0.012 0.000 1.196 61 Y CB 1.270 39.739 38.460 0.015 0.000 1.137 61 Y HN 0.490 nan 8.280 nan 0.000 0.485 62 K N 3.547 124.000 120.400 0.089 0.000 2.276 62 K HA 0.320 4.640 4.320 -0.000 0.000 0.283 62 K C 0.499 177.144 176.600 0.075 0.000 1.044 62 K CA -0.520 55.806 56.287 0.064 0.000 0.944 62 K CB 1.088 33.604 32.500 0.026 0.000 1.012 62 K HN 0.583 nan 8.250 nan 0.000 0.472 63 R N 1.570 122.108 120.500 0.062 0.000 2.369 63 R HA 0.178 4.518 4.340 -0.000 0.000 0.210 63 R C 1.071 177.391 176.300 0.033 0.000 0.881 63 R CA 0.560 56.690 56.100 0.050 0.000 1.031 63 R CB 0.525 30.852 30.300 0.047 0.000 1.184 63 R HN 1.025 nan 8.270 nan 0.000 0.581 64 G N 0.757 109.575 108.800 0.030 0.000 2.596 64 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.258 64 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.258 64 G C -0.338 174.574 174.900 0.021 0.000 1.207 64 G CA 0.076 45.190 45.100 0.023 0.000 0.954 64 G HN 0.190 nan 8.290 nan 0.000 0.551 65 T N 1.979 116.544 114.554 0.017 0.000 2.832 65 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 65 T C 0.239 174.947 174.700 0.013 0.000 0.968 65 T CA 0.917 63.026 62.100 0.016 0.000 1.107 65 T CB 0.949 69.825 68.868 0.013 0.000 0.916 65 T HN 0.669 nan 8.240 nan 0.000 0.517 66 M N 3.964 123.572 119.600 0.014 0.000 2.324 66 M HA 0.470 4.950 4.480 -0.000 0.000 0.288 66 M C -1.286 175.021 176.300 0.011 0.000 1.097 66 M CA -0.983 54.322 55.300 0.009 0.000 0.928 66 M CB 1.610 34.214 32.600 0.008 0.000 1.648 66 M HN 0.452 nan 8.290 nan 0.000 0.460 67 V N 3.146 123.063 119.914 0.005 0.000 2.370 67 V HA 0.727 4.847 4.120 -0.000 0.000 0.279 67 V C -0.770 175.324 176.094 -0.000 0.000 1.029 67 V CA -0.554 61.752 62.300 0.009 0.000 0.870 67 V CB 1.066 32.893 31.823 0.006 0.000 0.984 67 V HN 0.598 nan 8.190 nan 0.000 0.451 68 V N 5.660 125.578 119.914 0.007 0.000 2.417 68 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 68 V C 0.482 176.579 176.094 0.006 0.000 1.024 68 V CA -0.722 61.575 62.300 -0.005 0.000 0.861 68 V CB 1.524 33.344 31.823 -0.005 0.000 0.985 68 V HN 0.927 nan 8.190 nan 0.000 0.436 69 R N 2.878 123.373 120.500 -0.009 0.000 2.316 69 R HA 0.246 4.586 4.340 -0.000 0.000 0.314 69 R C 1.496 177.801 176.300 0.009 0.000 1.069 69 R CA 0.334 56.435 56.100 0.002 0.000 0.959 69 R CB 0.982 31.273 30.300 -0.015 0.000 0.987 69 R HN 0.980 nan 8.270 nan 0.000 0.446 70 G N 2.276 111.099 108.800 0.039 0.000 2.448 70 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.219 70 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.219 70 G C 1.108 176.028 174.900 0.033 0.000 1.127 70 G CA 0.374 45.505 45.100 0.050 0.000 0.766 70 G HN 0.761 nan 8.290 nan 0.000 0.552 71 E N 0.710 120.921 120.200 0.018 0.000 2.219 71 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 71 E C 1.471 178.071 176.600 -0.000 0.000 0.998 71 E CA 1.172 57.575 56.400 0.005 0.000 0.818 71 E CB -0.200 29.492 29.700 -0.014 0.000 0.741 71 E HN 0.627 nan 8.360 nan 0.000 0.477 72 N N -0.422 118.272 118.700 -0.010 0.000 2.203 72 N HA 0.098 4.838 4.740 -0.000 0.000 0.207 72 N C -0.930 174.566 175.510 -0.024 0.000 1.130 72 N CA -0.473 52.567 53.050 -0.017 0.000 0.861 72 N CB 1.476 39.944 38.487 -0.031 0.000 1.005 72 N HN -0.122 nan 8.380 nan 0.000 0.507 73 V N 1.530 121.432 119.914 -0.019 0.000 2.583 73 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 73 V C 1.176 177.255 176.094 -0.026 0.000 1.051 73 V CA 0.021 62.298 62.300 -0.038 0.000 1.010 73 V CB 1.582 33.394 31.823 -0.020 0.000 0.988 73 V HN 0.261 nan 8.190 nan 0.000 0.478 74 L N 4.308 125.488 121.223 -0.071 0.000 2.262 74 L HA 0.332 4.671 4.340 -0.000 0.000 0.197 74 L C 0.294 177.226 176.870 0.103 0.000 1.073 74 L CA 0.854 55.689 54.840 -0.007 0.000 0.800 74 L CB 0.131 42.160 42.059 -0.050 0.000 0.987 74 L HN 0.726 nan 8.230 nan 0.000 0.470 75 F N -1.594 118.360 119.950 0.007 0.000 2.686 75 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 75 F C -1.291 174.505 175.800 -0.007 0.000 1.128 75 F CA -1.577 56.422 58.000 -0.002 0.000 0.946 75 F CB 1.056 40.055 39.000 -0.003 0.000 1.336 75 F HN -0.328 nan 8.300 nan 0.000 0.457 76 I N 2.222 122.999 120.570 0.344 0.000 2.466 76 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 76 I C -0.899 175.368 176.117 0.250 0.000 1.026 76 I CA -0.503 60.920 61.300 0.205 0.000 1.078 76 I CB 1.588 39.619 38.000 0.052 0.000 1.249 76 I HN 0.769 nan 8.210 nan 0.000 0.429 77 S N 7.840 123.688 115.700 0.247 0.000 2.779 77 S HA 0.563 5.033 4.470 -0.000 0.000 0.293 77 S C -2.768 171.881 174.600 0.083 0.000 1.150 77 S CA -1.180 57.101 58.200 0.135 0.000 1.057 77 S CB 1.648 64.921 63.200 0.122 0.000 1.021 77 S HN 0.238 nan 8.310 nan 0.000 0.485 78 P HA 0.076 nan 4.420 nan 0.000 0.267 78 P C -0.706 176.611 177.300 0.028 0.000 1.209 78 P CA -0.224 62.892 63.100 0.027 0.000 0.763 78 P CB 0.451 32.157 31.700 0.010 0.000 0.816 79 V N 7.029 126.963 119.914 0.033 0.000 2.485 79 V HA 0.062 4.182 4.120 -0.000 0.000 0.287 79 V C -1.278 174.827 176.094 0.018 0.000 1.022 79 V CA -0.851 61.467 62.300 0.030 0.000 1.067 79 V CB -0.515 31.328 31.823 0.033 0.000 0.967 79 V HN 0.628 nan 8.190 nan 0.000 0.479 80 P HA 0.000 nan 4.420 nan 0.000 0.216 80 P CA 0.000 63.104 63.100 0.006 0.000 0.800 80 P CB 0.000 31.701 31.700 0.001 0.000 0.726