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 1gru_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.528 120.221 118.700 -0.012 0.000 2.402 2 N HA 0.881 5.621 4.740 0.000 0.000 0.294 2 N C -0.788 174.711 175.510 -0.018 0.000 1.203 2 N CA -0.412 52.630 53.050 -0.014 0.000 0.838 2 N CB 1.804 40.284 38.487 -0.012 0.000 1.306 2 N HN 1.394 nan 8.380 nan 0.000 0.510 3 I N -2.261 118.296 120.570 -0.022 0.000 2.677 3 I HA 0.585 4.755 4.170 0.000 0.000 0.305 3 I C 0.228 176.328 176.117 -0.028 0.000 0.988 3 I CA -0.812 60.471 61.300 -0.027 0.000 1.260 3 I CB 0.166 38.146 38.000 -0.034 0.000 1.410 3 I HN 0.619 nan 8.210 nan 0.000 0.523 4 R N 4.375 124.855 120.500 -0.034 0.000 2.468 4 R HA 0.590 4.930 4.340 0.000 0.000 0.302 4 R C -2.748 173.521 176.300 -0.052 0.000 1.041 4 R CA -2.065 54.014 56.100 -0.035 0.000 0.899 4 R CB 0.572 30.855 30.300 -0.029 0.000 1.167 4 R HN 0.705 nan 8.270 nan 0.000 0.483 5 P HA -0.003 nan 4.420 nan 0.000 0.272 5 P C -0.751 176.483 177.300 -0.110 0.000 1.248 5 P CA -0.407 62.646 63.100 -0.078 0.000 0.799 5 P CB 0.729 32.393 31.700 -0.061 0.000 0.997 6 L N 2.742 123.854 121.223 -0.184 0.000 2.445 6 L HA 0.207 4.547 4.340 0.000 0.000 0.252 6 L C -0.582 175.927 176.870 -0.603 0.000 1.105 6 L CA -0.335 54.293 54.840 -0.353 0.000 0.943 6 L CB -1.581 40.243 42.059 -0.393 0.000 1.277 6 L HN 0.784 nan 8.230 nan 0.000 0.465 7 H N 1.287 120.348 119.070 -0.015 0.000 2.902 7 H HA -0.234 4.322 4.556 -0.000 0.000 0.256 7 H C 0.710 176.029 175.328 -0.015 0.000 0.685 7 H CA 1.082 57.122 56.048 -0.013 0.000 0.809 7 H CB -0.939 28.817 29.762 -0.010 0.000 1.375 7 H HN 0.807 nan 8.280 nan 0.000 0.265 8 D N -0.353 120.138 120.400 0.152 0.000 2.332 8 D HA -0.256 4.384 4.640 0.000 0.000 0.166 8 D C -0.078 176.241 176.300 0.033 0.000 1.574 8 D CA 1.802 55.861 54.000 0.099 0.000 1.598 8 D CB -0.464 40.432 40.800 0.159 0.000 1.354 8 D HN 0.834 nan 8.370 nan 0.000 0.481 9 R N 0.394 120.890 120.500 -0.007 0.000 2.347 9 R HA 0.492 4.832 4.340 0.000 0.000 0.304 9 R C -0.434 175.835 176.300 -0.051 0.000 1.072 9 R CA -0.247 55.821 56.100 -0.053 0.000 0.980 9 R CB 1.119 31.359 30.300 -0.101 0.000 0.986 9 R HN 0.144 nan 8.270 nan 0.000 0.448 10 V N 5.298 125.178 119.914 -0.057 0.000 2.581 10 V HA 0.473 4.593 4.120 0.000 0.000 0.303 10 V C 0.625 176.673 176.094 -0.078 0.000 1.041 10 V CA -0.786 61.482 62.300 -0.054 0.000 0.907 10 V CB 2.237 34.035 31.823 -0.042 0.000 0.994 10 V HN 0.555 nan 8.190 nan 0.000 0.442 11 I N 5.155 125.687 120.570 -0.063 0.000 2.330 11 I HA 0.575 4.745 4.170 0.000 0.000 0.289 11 I C -0.221 175.861 176.117 -0.058 0.000 1.001 11 I CA -0.442 60.817 61.300 -0.069 0.000 1.193 11 I CB 1.518 39.486 38.000 -0.053 0.000 1.345 11 I HN 0.571 nan 8.210 nan 0.000 0.461 12 V N 3.610 123.475 119.914 -0.081 0.000 3.158 12 V HA 0.708 4.828 4.120 0.000 0.000 0.311 12 V C -1.053 175.020 176.094 -0.036 0.000 1.181 12 V CA -0.984 61.287 62.300 -0.048 0.000 1.054 12 V CB 2.248 34.039 31.823 -0.053 0.000 1.085 12 V HN 0.787 nan 8.190 nan 0.000 0.446 13 K N 0.979 121.392 120.400 0.021 0.000 2.507 13 K HA 0.619 4.939 4.320 0.000 0.000 0.252 13 K C -0.364 176.299 176.600 0.105 0.000 0.943 13 K CA -0.762 55.549 56.287 0.040 0.000 0.808 13 K CB 2.729 35.245 32.500 0.026 0.000 1.142 13 K HN 0.854 nan 8.250 nan 0.000 0.426 14 R N 2.044 122.626 120.500 0.136 0.000 3.073 14 R HA 0.109 4.449 4.340 0.000 0.000 0.290 14 R C -0.443 175.915 176.300 0.097 0.000 1.130 14 R CA 0.527 56.739 56.100 0.187 0.000 1.186 14 R CB 0.567 30.981 30.300 0.190 0.000 1.166 14 R HN 0.789 nan 8.270 nan 0.000 0.563 15 K N 0.000 120.439 120.400 0.065 0.000 2.126 15 K HA 0.218 4.538 4.320 0.000 0.000 0.245 15 K C -1.030 175.581 176.600 0.018 0.000 1.068 15 K CA -0.965 55.340 56.287 0.031 0.000 0.877 15 K CB 0.528 33.037 32.500 0.016 0.000 1.406 15 K HN 0.433 nan 8.250 nan 0.000 0.490 16 E N 2.122 122.326 120.200 0.008 0.000 2.463 16 E HA 0.014 4.364 4.350 0.000 0.000 0.248 16 E C -0.439 176.160 176.600 -0.002 0.000 1.106 16 E CA 0.213 56.615 56.400 0.004 0.000 0.946 16 E CB -0.260 29.440 29.700 0.001 0.000 0.971 16 E HN 0.212 nan 8.360 nan 0.000 0.478 17 V N 4.282 124.198 119.914 0.002 0.000 2.485 17 V HA -0.099 4.021 4.120 0.000 0.000 0.287 17 V C 0.982 177.074 176.094 -0.003 0.000 1.022 17 V CA 0.294 62.594 62.300 -0.000 0.000 1.067 17 V CB -0.553 31.275 31.823 0.007 0.000 0.967 17 V HN 0.763 nan 8.190 nan 0.000 0.479 18 E N 2.213 122.408 120.200 -0.009 0.000 2.183 18 E HA -0.191 4.159 4.350 0.000 0.000 0.196 18 E C 0.258 176.854 176.600 -0.007 0.000 1.364 18 E CA 0.400 56.795 56.400 -0.008 0.000 0.700 18 E CB -0.901 28.796 29.700 -0.005 0.000 1.106 18 E HN 0.853 nan 8.360 nan 0.000 0.347 19 T N 1.762 116.312 114.554 -0.008 0.000 2.867 19 T HA 0.054 4.404 4.350 0.000 0.000 0.297 19 T C 0.431 175.128 174.700 -0.006 0.000 0.989 19 T CA -0.192 61.904 62.100 -0.006 0.000 1.159 19 T CB 0.432 69.296 68.868 -0.007 0.000 0.928 19 T HN 0.059 nan 8.240 nan 0.000 0.538 20 K N 3.053 123.451 120.400 -0.004 0.000 2.245 20 K HA 0.194 4.514 4.320 0.000 0.000 0.281 20 K C 0.938 177.535 176.600 -0.004 0.000 1.079 20 K CA -0.060 56.225 56.287 -0.004 0.000 1.000 20 K CB -0.144 32.355 32.500 -0.002 0.000 1.038 20 K HN 0.702 nan 8.250 nan 0.000 0.430 21 S N -0.072 115.625 115.700 -0.005 0.000 2.474 21 S HA 0.183 4.653 4.470 0.000 0.000 0.223 21 S C 0.477 175.074 174.600 -0.006 0.000 0.880 21 S CA -0.255 57.943 58.200 -0.005 0.000 1.579 21 S CB -0.207 62.990 63.200 -0.005 0.000 1.264 21 S HN 0.403 nan 8.310 nan 0.000 0.616 22 A N 1.302 124.118 122.820 -0.006 0.000 2.406 22 A HA 0.651 4.971 4.320 0.000 0.000 0.243 22 A C 1.643 179.224 177.584 -0.006 0.000 1.082 22 A CA 0.471 52.504 52.037 -0.007 0.000 0.786 22 A CB -0.944 18.052 19.000 -0.008 0.000 1.029 22 A HN 1.897 nan 8.150 nan 0.000 0.495 23 G N -0.537 108.260 108.800 -0.006 0.000 2.175 23 G HA2 0.109 4.069 3.960 0.000 0.000 0.265 23 G HA3 0.109 4.069 3.960 0.000 0.000 0.265 23 G C 1.710 176.608 174.900 -0.004 0.000 0.979 23 G CA 1.188 46.285 45.100 -0.005 0.000 0.663 23 G HN 2.973 nan 8.290 nan 0.000 0.533 24 G N -0.203 108.595 108.800 -0.004 0.000 2.833 24 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 24 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 24 G C 1.152 176.050 174.900 -0.003 0.000 1.412 24 G CA 0.648 45.746 45.100 -0.004 0.000 0.986 24 G HN 1.122 nan 8.290 nan 0.000 0.556 25 I N 2.093 122.661 120.570 -0.003 0.000 2.286 25 I HA -0.060 4.110 4.170 0.000 0.000 0.248 25 I C 1.590 177.706 176.117 -0.002 0.000 1.115 25 I CA 0.738 62.037 61.300 -0.002 0.000 1.392 25 I CB -0.680 37.318 38.000 -0.002 0.000 1.065 25 I HN 0.233 nan 8.210 nan 0.000 0.418 26 V N 3.355 123.267 119.914 -0.003 0.000 2.681 26 V HA -0.169 3.951 4.120 0.000 0.000 0.306 26 V C 0.400 176.492 176.094 -0.003 0.000 1.077 26 V CA 0.422 62.720 62.300 -0.003 0.000 1.224 26 V CB 0.362 32.183 31.823 -0.003 0.000 0.879 26 V HN 0.270 nan 8.190 nan 0.000 0.494 27 L N 5.670 126.892 121.223 -0.002 0.000 2.449 27 L HA 0.254 4.594 4.340 0.000 0.000 0.255 27 L C 0.964 177.833 176.870 -0.002 0.000 1.167 27 L CA -0.136 54.702 54.840 -0.002 0.000 1.090 27 L CB 0.600 42.658 42.059 -0.002 0.000 1.385 27 L HN 0.869 nan 8.230 nan 0.000 0.411 28 T N 3.059 117.611 114.554 -0.003 0.000 2.736 28 T HA 0.140 4.490 4.350 0.000 0.000 0.275 28 T C 0.964 175.663 174.700 -0.002 0.000 0.962 28 T CA 0.220 62.319 62.100 -0.003 0.000 1.214 28 T CB -0.244 68.622 68.868 -0.004 0.000 0.904 28 T HN 0.741 nan 8.240 nan 0.000 0.529 29 G N 3.600 112.399 108.800 -0.002 0.000 2.699 29 G HA2 0.253 4.213 3.960 0.000 0.000 0.246 29 G HA3 0.253 4.213 3.960 0.000 0.000 0.246 29 G C 0.140 175.039 174.900 -0.001 0.000 1.219 29 G CA -0.676 44.424 45.100 -0.001 0.000 0.866 29 G HN 0.761 nan 8.290 nan 0.000 0.572 30 S N 0.059 115.760 115.700 0.000 0.000 2.700 30 S HA 0.344 4.814 4.470 0.000 0.000 0.321 30 S C 1.190 175.791 174.600 0.001 0.000 1.161 30 S CA -0.081 58.119 58.200 0.001 0.000 1.078 30 S CB -0.359 62.842 63.200 0.002 0.000 1.302 30 S HN 0.955 nan 8.310 nan 0.000 0.540 31 A N 4.227 127.047 122.820 0.000 0.000 2.305 31 A HA 0.524 4.844 4.320 0.000 0.000 0.236 31 A C 1.360 178.945 177.584 0.002 0.000 1.392 31 A CA 0.375 52.412 52.037 0.001 0.000 1.205 31 A CB -1.513 17.487 19.000 -0.000 0.000 0.881 31 A HN 2.003 nan 8.150 nan 0.000 0.558 32 A N -2.824 119.998 122.820 0.003 0.000 2.996 32 A HA 0.120 4.440 4.320 0.000 0.000 0.257 32 A C 0.743 178.331 177.584 0.006 0.000 1.394 32 A CA 1.078 53.118 52.037 0.005 0.000 0.820 32 A CB -2.023 16.980 19.000 0.006 0.000 1.054 32 A HN 2.261 nan 8.150 nan 0.000 0.619 33 A N -1.196 121.627 122.820 0.005 0.000 2.373 33 A HA 0.939 5.259 4.320 0.000 0.000 0.291 33 A C 0.106 177.694 177.584 0.006 0.000 1.171 33 A CA 0.281 52.320 52.037 0.004 0.000 0.922 33 A CB 0.871 19.870 19.000 -0.001 0.000 1.400 33 A HN 1.019 nan 8.150 nan 0.000 0.474 34 K N -1.109 119.294 120.400 0.006 0.000 2.263 34 K HA 0.670 4.990 4.320 0.000 0.000 0.249 34 K C -0.336 176.260 176.600 -0.007 0.000 1.076 34 K CA -0.282 56.011 56.287 0.010 0.000 0.884 34 K CB 1.810 34.327 32.500 0.027 0.000 1.394 34 K HN 0.733 nan 8.250 nan 0.000 0.476 35 S N -1.324 114.373 115.700 -0.004 0.000 2.608 35 S HA 0.435 4.905 4.470 0.000 0.000 0.291 35 S C 0.262 174.794 174.600 -0.113 0.000 1.146 35 S CA 0.017 58.191 58.200 -0.043 0.000 1.043 35 S CB 0.773 63.962 63.200 -0.020 0.000 1.037 35 S HN 0.675 nan 8.310 nan 0.000 0.520 36 T N 0.860 115.266 114.554 -0.247 0.000 2.959 36 T HA 0.401 4.751 4.350 0.000 0.000 0.254 36 T C 0.406 174.611 174.700 -0.825 0.000 1.003 36 T CA -0.304 61.444 62.100 -0.588 0.000 0.950 36 T CB 0.059 68.676 68.868 -0.419 0.000 1.090 36 T HN 0.413 nan 8.240 nan 0.000 0.503 37 R N 1.196 121.477 120.500 -0.366 0.000 2.500 37 R HA 0.802 5.142 4.340 0.000 0.000 0.275 37 R C 0.512 176.795 176.300 -0.028 0.000 1.051 37 R CA 0.391 56.364 56.100 -0.213 0.000 1.088 37 R CB 1.136 31.375 30.300 -0.101 0.000 1.063 37 R HN 0.501 nan 8.270 nan 0.000 0.511 38 G N -0.248 108.608 108.800 0.093 0.000 2.600 38 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 38 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 38 G C -1.652 173.325 174.900 0.129 0.000 1.408 38 G CA -0.566 44.649 45.100 0.191 0.000 0.782 38 G HN 0.454 nan 8.290 nan 0.000 0.482 39 E N -0.143 120.116 120.200 0.098 0.000 2.199 39 E HA 0.545 4.895 4.350 0.000 0.000 0.269 39 E C -0.479 176.149 176.600 0.047 0.000 0.899 39 E CA -0.644 55.792 56.400 0.061 0.000 0.772 39 E CB 2.203 31.927 29.700 0.039 0.000 1.155 39 E HN 0.263 nan 8.360 nan 0.000 0.408 40 V N 5.947 125.883 119.914 0.037 0.000 2.637 40 V HA 0.021 4.141 4.120 0.000 0.000 0.296 40 V C 0.984 177.083 176.094 0.009 0.000 1.046 40 V CA 0.513 62.825 62.300 0.020 0.000 1.066 40 V CB 0.827 32.662 31.823 0.020 0.000 0.968 40 V HN 0.766 nan 8.190 nan 0.000 0.483 41 L N 3.210 124.432 121.223 -0.002 0.000 2.638 41 L HA 0.577 4.917 4.340 0.000 0.000 0.195 41 L C 0.817 177.680 176.870 -0.010 0.000 1.065 41 L CA 0.545 55.381 54.840 -0.006 0.000 0.859 41 L CB 0.077 42.130 42.059 -0.011 0.000 1.269 41 L HN 0.669 nan 8.230 nan 0.000 0.484 42 A N 0.244 123.054 122.820 -0.017 0.000 2.401 42 A HA 0.747 5.067 4.320 0.000 0.000 0.310 42 A C -1.170 176.403 177.584 -0.019 0.000 1.075 42 A CA -0.377 51.648 52.037 -0.019 0.000 0.746 42 A CB 1.964 20.948 19.000 -0.027 0.000 1.277 42 A HN -0.123 nan 8.150 nan 0.000 0.425 43 V N 1.296 121.203 119.914 -0.013 0.000 2.531 43 V HA 0.646 4.766 4.120 0.000 0.000 0.301 43 V C 0.872 176.963 176.094 -0.005 0.000 1.034 43 V CA -0.273 62.023 62.300 -0.007 0.000 0.865 43 V CB 1.578 33.402 31.823 0.002 0.000 0.995 43 V HN 1.246 nan 8.190 nan 0.000 0.424 44 G N 2.492 111.290 108.800 -0.004 0.000 2.503 44 G HA2 0.201 4.161 3.960 0.000 0.000 0.257 44 G HA3 0.201 4.161 3.960 0.000 0.000 0.257 44 G C 0.815 175.742 174.900 0.044 0.000 1.214 44 G CA -0.369 44.735 45.100 0.007 0.000 0.839 44 G HN 0.696 nan 8.290 nan 0.000 0.559 45 N N 0.727 119.471 118.700 0.072 0.000 2.064 45 N HA -0.135 4.605 4.740 0.000 0.000 0.200 45 N C 1.152 176.700 175.510 0.063 0.000 1.028 45 N CA 2.027 55.121 53.050 0.074 0.000 0.880 45 N CB -0.349 38.200 38.487 0.104 0.000 1.062 45 N HN 1.085 nan 8.380 nan 0.000 0.454 46 G N -0.798 108.057 108.800 0.091 0.000 2.343 46 G HA2 0.095 4.055 3.960 0.000 0.000 0.298 46 G HA3 0.095 4.055 3.960 0.000 0.000 0.298 46 G C -0.974 173.942 174.900 0.027 0.000 1.644 46 G CA -0.769 44.361 45.100 0.049 0.000 0.958 46 G HN 0.323 nan 8.290 nan 0.000 0.702 47 R N 0.245 120.755 120.500 0.017 0.000 2.644 47 R HA 0.109 4.449 4.340 0.000 0.000 0.265 47 R C 0.486 176.734 176.300 -0.086 0.000 0.985 47 R CA 0.542 56.632 56.100 -0.018 0.000 1.097 47 R CB 0.031 30.328 30.300 -0.005 0.000 0.931 47 R HN 0.462 nan 8.270 nan 0.000 0.419 48 I N 4.129 124.610 120.570 -0.149 0.000 4.154 48 I HA 0.033 4.203 4.170 0.000 0.000 0.334 48 I C 0.517 176.576 176.117 -0.096 0.000 1.371 48 I CA -0.383 60.820 61.300 -0.163 0.000 1.110 48 I CB 0.179 38.003 38.000 -0.293 0.000 1.085 48 I HN 0.499 nan 8.210 nan 0.000 0.398 49 L N 1.745 122.929 121.223 -0.066 0.000 2.527 49 L HA -0.180 4.160 4.340 0.000 0.000 0.308 49 L C 1.317 178.168 176.870 -0.032 0.000 1.294 49 L CA 0.909 55.726 54.840 -0.039 0.000 0.838 49 L CB -0.115 41.932 42.059 -0.021 0.000 1.077 49 L HN 0.375 nan 8.230 nan 0.000 0.552 50 E N 1.101 121.287 120.200 -0.022 0.000 2.403 50 E HA -0.393 3.957 4.350 0.000 0.000 0.241 50 E C 0.957 177.545 176.600 -0.020 0.000 1.201 50 E CA 0.667 57.057 56.400 -0.017 0.000 0.721 50 E CB -0.594 29.098 29.700 -0.013 0.000 1.245 50 E HN 0.833 nan 8.360 nan 0.000 0.392 51 N N -1.034 117.651 118.700 -0.026 0.000 3.184 51 N HA -0.300 4.440 4.740 0.000 0.000 0.180 51 N C 0.574 176.068 175.510 -0.026 0.000 0.185 51 N CA 2.858 55.892 53.050 -0.027 0.000 2.294 51 N CB -1.622 36.854 38.487 -0.019 0.000 1.188 51 N HN 0.615 nan 8.380 nan 0.000 0.409 52 G N 0.989 109.777 108.800 -0.019 0.000 2.118 52 G HA2 0.237 4.197 3.960 0.000 0.000 0.268 52 G HA3 0.237 4.197 3.960 0.000 0.000 0.268 52 G C -0.031 174.857 174.900 -0.020 0.000 1.006 52 G CA 1.088 46.178 45.100 -0.017 0.000 1.066 52 G HN 0.909 nan 8.290 nan 0.000 0.388 53 E N -0.076 120.111 120.200 -0.021 0.000 8.957 53 E HA -0.207 4.143 4.350 0.000 0.000 0.219 53 E C -0.252 176.328 176.600 -0.033 0.000 1.448 53 E CA 1.098 57.485 56.400 -0.022 0.000 2.519 53 E CB -0.751 28.940 29.700 -0.016 0.000 1.189 53 E HN 0.792 nan 8.360 nan 0.000 0.444 54 V N 1.212 121.107 119.914 -0.031 0.000 2.538 54 V HA 0.187 4.307 4.120 0.000 0.000 0.265 54 V C -0.425 175.655 176.094 -0.024 0.000 0.977 54 V CA -0.844 61.430 62.300 -0.043 0.000 0.852 54 V CB 0.981 32.773 31.823 -0.053 0.000 1.058 54 V HN 0.571 nan 8.190 nan 0.000 0.462 55 K N 4.055 124.443 120.400 -0.020 0.000 2.491 55 K HA 0.129 4.449 4.320 0.000 0.000 0.279 55 K C -2.417 174.183 176.600 -0.000 0.000 1.026 55 K CA -0.634 55.648 56.287 -0.008 0.000 1.070 55 K CB 0.444 32.940 32.500 -0.006 0.000 0.887 55 K HN 0.329 nan 8.250 nan 0.000 0.481 56 P HA 0.104 nan 4.420 nan 0.000 0.273 56 P C -0.245 177.063 177.300 0.013 0.000 1.250 56 P CA -0.365 62.741 63.100 0.010 0.000 0.793 56 P CB 0.662 32.367 31.700 0.008 0.000 1.011 57 L N 1.214 122.447 121.223 0.016 0.000 2.307 57 L HA 0.238 4.578 4.340 0.000 0.000 0.282 57 L C 0.702 177.581 176.870 0.014 0.000 1.051 57 L CA -0.350 54.499 54.840 0.016 0.000 0.804 57 L CB 0.444 42.514 42.059 0.018 0.000 1.197 57 L HN 0.211 nan 8.230 nan 0.000 0.431 58 D N 1.438 121.847 120.400 0.015 0.000 2.400 58 D HA 0.072 4.712 4.640 0.000 0.000 0.243 58 D C -0.180 176.129 176.300 0.016 0.000 1.184 58 D CA 0.425 54.434 54.000 0.014 0.000 0.853 58 D CB 0.006 40.815 40.800 0.014 0.000 0.944 58 D HN 0.207 nan 8.370 nan 0.000 0.501 59 V N -1.604 118.319 119.914 0.016 0.000 2.439 59 V HA 0.289 4.409 4.120 0.000 0.000 0.277 59 V C -0.007 176.095 176.094 0.014 0.000 1.008 59 V CA -1.362 60.948 62.300 0.017 0.000 0.846 59 V CB 0.961 32.796 31.823 0.021 0.000 1.031 59 V HN 0.026 nan 8.190 nan 0.000 0.441 60 K N 2.925 123.332 120.400 0.013 0.000 2.336 60 K HA 0.470 4.790 4.320 0.000 0.000 0.262 60 K C -0.167 176.439 176.600 0.010 0.000 0.992 60 K CA -0.531 55.762 56.287 0.010 0.000 0.927 60 K CB 1.127 33.633 32.500 0.009 0.000 0.956 60 K HN 0.467 nan 8.250 nan 0.000 0.495 61 V N 2.061 121.979 119.914 0.007 0.000 2.493 61 V HA 0.171 4.291 4.120 0.000 0.000 0.292 61 V C 1.437 177.536 176.094 0.008 0.000 1.016 61 V CA 1.466 63.769 62.300 0.006 0.000 1.097 61 V CB -0.188 31.637 31.823 0.003 0.000 0.947 61 V HN 1.147 nan 8.190 nan 0.000 0.479 62 G N 3.479 112.286 108.800 0.011 0.000 2.218 62 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 62 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 62 G C -0.011 174.899 174.900 0.017 0.000 0.994 62 G CA -0.088 45.019 45.100 0.013 0.000 0.637 62 G HN 0.641 nan 8.290 nan 0.000 0.505 63 D N 0.403 120.815 120.400 0.020 0.000 2.406 63 D HA 0.235 4.875 4.640 0.000 0.000 0.234 63 D C 0.868 177.187 176.300 0.030 0.000 1.196 63 D CA 0.501 54.514 54.000 0.023 0.000 0.881 63 D CB 0.833 41.648 40.800 0.025 0.000 1.205 63 D HN 0.326 nan 8.370 nan 0.000 0.453 64 I N 1.455 122.041 120.570 0.027 0.000 2.312 64 I HA 0.165 4.335 4.170 0.000 0.000 0.290 64 I C 0.257 176.394 176.117 0.035 0.000 1.008 64 I CA -0.601 60.717 61.300 0.030 0.000 1.226 64 I CB 1.161 39.171 38.000 0.016 0.000 1.371 64 I HN 0.069 nan 8.210 nan 0.000 0.468 65 V N 4.845 124.793 119.914 0.057 0.000 3.040 65 V HA 0.639 4.759 4.120 0.000 0.000 0.312 65 V C -0.626 175.494 176.094 0.044 0.000 1.115 65 V CA -0.828 61.511 62.300 0.066 0.000 0.998 65 V CB 2.414 34.301 31.823 0.107 0.000 1.042 65 V HN 0.489 nan 8.190 nan 0.000 0.433 66 I N 3.177 123.749 120.570 0.003 0.000 2.441 66 I HA 0.730 4.900 4.170 0.000 0.000 0.295 66 I C -0.710 175.387 176.117 -0.035 0.000 0.994 66 I CA -0.385 60.838 61.300 -0.128 0.000 1.144 66 I CB 1.710 39.645 38.000 -0.107 0.000 1.314 66 I HN 0.847 nan 8.210 nan 0.000 0.445 67 F N 3.547 123.498 119.950 0.002 0.000 2.643 67 F HA 0.482 5.009 4.527 -0.000 0.000 0.314 67 F C -0.678 175.125 175.800 0.005 0.000 1.096 67 F CA -1.345 56.656 58.000 0.003 0.000 0.953 67 F CB 0.964 39.964 39.000 0.000 0.000 1.345 67 F HN 0.296 nan 8.300 nan 0.000 0.468 68 N N 2.087 120.984 118.700 0.328 0.000 2.439 68 N HA 0.009 4.749 4.740 0.000 0.000 0.243 68 N C -0.854 174.858 175.510 0.336 0.000 1.088 68 N CA 0.036 53.221 53.050 0.225 0.000 0.940 68 N CB 0.272 38.837 38.487 0.131 0.000 1.180 68 N HN 0.798 nan 8.380 nan 0.000 0.505 69 D N 3.266 123.898 120.400 0.385 0.000 2.489 69 D HA 0.116 4.756 4.640 0.000 0.000 0.237 69 D C 0.382 176.781 176.300 0.165 0.000 1.212 69 D CA 0.079 54.281 54.000 0.336 0.000 1.058 69 D CB -0.169 40.849 40.800 0.364 0.000 1.098 69 D HN 0.693 nan 8.370 nan 0.000 0.509 70 G N 1.637 110.511 108.800 0.124 0.000 2.849 70 G HA2 0.000 3.960 3.960 0.000 0.000 0.174 70 G HA3 0.000 3.960 3.960 0.000 0.000 0.174 70 G C 0.499 175.472 174.900 0.121 0.000 1.370 70 G CA -0.291 44.880 45.100 0.118 0.000 1.040 70 G HN 0.397 nan 8.290 nan 0.000 0.582 71 Y N 0.935 121.245 120.300 0.016 0.000 2.130 71 Y HA 0.057 4.607 4.550 0.000 0.000 0.287 71 Y C 2.762 178.658 175.900 -0.007 0.000 1.124 71 Y CA 2.121 60.224 58.100 0.005 0.000 1.118 71 Y CB -0.739 37.724 38.460 0.005 0.000 0.994 71 Y HN 0.375 nan 8.280 nan 0.000 0.497 72 G N 0.355 109.097 108.800 -0.097 0.000 2.605 72 G HA2 -0.203 3.757 3.960 0.000 0.000 0.222 72 G HA3 -0.203 3.757 3.960 0.000 0.000 0.222 72 G C 0.356 175.124 174.900 -0.220 0.000 1.092 72 G CA 1.008 45.995 45.100 -0.187 0.000 0.730 72 G HN 0.208 nan 8.290 nan 0.000 0.588 73 V N 1.151 120.954 119.914 -0.185 0.000 2.498 73 V HA 0.411 4.531 4.120 0.000 0.000 0.279 73 V C -0.044 175.929 176.094 -0.202 0.000 1.048 73 V CA -0.425 61.760 62.300 -0.191 0.000 0.967 73 V CB 1.451 33.177 31.823 -0.162 0.000 0.988 73 V HN 0.122 nan 8.190 nan 0.000 0.473 74 K N 2.175 122.463 120.400 -0.187 0.000 2.349 74 K HA 0.738 5.058 4.320 0.000 0.000 0.243 74 K C -0.565 175.966 176.600 -0.116 0.000 1.058 74 K CA -0.741 55.454 56.287 -0.154 0.000 0.871 74 K CB 1.992 34.398 32.500 -0.157 0.000 1.337 74 K HN 0.575 nan 8.250 nan 0.000 0.469 75 S N 0.132 115.781 115.700 -0.085 0.000 2.570 75 S HA 0.631 5.101 4.470 0.000 0.000 0.286 75 S C -1.462 173.106 174.600 -0.052 0.000 1.099 75 S CA -0.511 57.652 58.200 -0.063 0.000 0.913 75 S CB 1.036 64.212 63.200 -0.041 0.000 1.085 75 S HN 0.417 nan 8.310 nan 0.000 0.480 76 E N 1.262 121.435 120.200 -0.045 0.000 2.412 76 E HA 0.348 4.698 4.350 0.000 0.000 0.279 76 E C -1.724 174.859 176.600 -0.028 0.000 0.984 76 E CA -0.773 55.605 56.400 -0.037 0.000 0.788 76 E CB 1.814 31.488 29.700 -0.043 0.000 1.277 76 E HN 0.419 nan 8.360 nan 0.000 0.455 77 K N 1.456 121.842 120.400 -0.023 0.000 2.389 77 K HA 0.460 4.780 4.320 0.000 0.000 0.261 77 K C -1.143 175.447 176.600 -0.017 0.000 1.014 77 K CA -0.373 55.904 56.287 -0.017 0.000 0.920 77 K CB 0.192 32.684 32.500 -0.013 0.000 1.149 77 K HN 0.252 nan 8.250 nan 0.000 0.444 78 I N 4.279 124.839 120.570 -0.017 0.000 2.354 78 I HA 0.240 4.410 4.170 0.000 0.000 0.286 78 I C -0.222 175.888 176.117 -0.012 0.000 1.007 78 I CA 0.026 61.317 61.300 -0.016 0.000 1.167 78 I CB 1.520 39.509 38.000 -0.019 0.000 1.320 78 I HN 0.747 nan 8.210 nan 0.000 0.458 79 D N 4.191 124.585 120.400 -0.010 0.000 3.079 79 D HA -0.263 4.377 4.640 0.000 0.000 0.214 79 D C 0.346 176.642 176.300 -0.006 0.000 1.145 79 D CA 1.009 55.005 54.000 -0.008 0.000 0.958 79 D CB -0.732 40.064 40.800 -0.007 0.000 1.117 79 D HN 0.887 nan 8.370 nan 0.000 0.416 80 N N 0.021 118.717 118.700 -0.007 0.000 2.995 80 N HA -0.166 4.574 4.740 0.000 0.000 0.247 80 N C -1.083 174.424 175.510 -0.005 0.000 1.129 80 N CA 1.005 54.052 53.050 -0.006 0.000 0.721 80 N CB -0.631 37.854 38.487 -0.004 0.000 1.079 80 N HN 0.365 nan 8.380 nan 0.000 0.553 81 E N 0.294 120.490 120.200 -0.006 0.000 2.343 81 E HA 0.417 4.767 4.350 0.000 0.000 0.270 81 E C -0.640 175.955 176.600 -0.007 0.000 0.895 81 E CA -0.630 55.767 56.400 -0.005 0.000 0.767 81 E CB 0.999 30.697 29.700 -0.004 0.000 1.248 81 E HN 0.069 nan 8.360 nan 0.000 0.440 82 E N 0.991 121.189 120.200 -0.004 0.000 2.338 82 E HA 0.352 4.702 4.350 0.000 0.000 0.272 82 E C -0.481 176.112 176.600 -0.012 0.000 1.029 82 E CA -0.256 56.140 56.400 -0.007 0.000 0.872 82 E CB 1.104 30.806 29.700 0.002 0.000 1.015 82 E HN 0.352 nan 8.360 nan 0.000 0.417 83 V N 0.096 119.995 119.914 -0.025 0.000 2.932 83 V HA 0.534 4.654 4.120 0.000 0.000 0.307 83 V C -0.939 175.115 176.094 -0.068 0.000 1.147 83 V CA -1.160 61.116 62.300 -0.040 0.000 0.951 83 V CB 1.571 33.370 31.823 -0.040 0.000 1.031 83 V HN 0.306 nan 8.190 nan 0.000 0.426 84 L N 3.901 125.062 121.223 -0.103 0.000 2.322 84 L HA 0.724 5.064 4.340 0.000 0.000 0.269 84 L C -0.289 176.476 176.870 -0.174 0.000 1.012 84 L CA -0.601 54.142 54.840 -0.163 0.000 0.815 84 L CB 1.699 43.598 42.059 -0.266 0.000 1.295 84 L HN 0.632 nan 8.230 nan 0.000 0.438 85 I N 3.918 124.379 120.570 -0.182 0.000 2.497 85 I HA 0.458 4.628 4.170 0.000 0.000 0.284 85 I C -0.480 175.533 176.117 -0.173 0.000 1.060 85 I CA -0.321 60.883 61.300 -0.160 0.000 1.071 85 I CB 1.319 39.243 38.000 -0.127 0.000 1.216 85 I HN 0.576 nan 8.210 nan 0.000 0.442 86 M N 3.608 123.107 119.600 -0.168 0.000 2.846 86 M HA 0.663 5.143 4.480 0.000 0.000 0.282 86 M C -0.581 175.665 176.300 -0.089 0.000 1.266 86 M CA -0.689 54.527 55.300 -0.140 0.000 0.766 86 M CB 1.516 34.015 32.600 -0.168 0.000 1.739 86 M HN 0.379 nan 8.290 nan 0.000 0.442 87 S N -0.915 114.752 115.700 -0.055 0.000 2.654 87 S HA 0.315 4.785 4.470 0.000 0.000 0.283 87 S C 0.685 175.279 174.600 -0.010 0.000 1.180 87 S CA -0.138 58.049 58.200 -0.022 0.000 1.021 87 S CB 1.787 64.987 63.200 -0.001 0.000 1.018 87 S HN 0.845 nan 8.310 nan 0.000 0.532 88 E N 1.427 121.629 120.200 0.004 0.000 2.284 88 E HA -0.209 4.141 4.350 0.000 0.000 0.200 88 E C 1.473 178.087 176.600 0.023 0.000 1.008 88 E CA 1.516 57.925 56.400 0.015 0.000 0.829 88 E CB -0.339 29.372 29.700 0.019 0.000 0.744 88 E HN 0.732 nan 8.360 nan 0.000 0.491 89 S N 1.310 117.023 115.700 0.021 0.000 2.377 89 S HA -0.219 4.251 4.470 0.000 0.000 0.224 89 S C 1.436 176.059 174.600 0.038 0.000 1.042 89 S CA 1.600 59.816 58.200 0.028 0.000 1.086 89 S CB -0.568 62.648 63.200 0.025 0.000 0.995 89 S HN 0.389 nan 8.310 nan 0.000 0.428 90 D N 1.271 121.692 120.400 0.035 0.000 2.271 90 D HA -0.032 4.608 4.640 0.000 0.000 0.207 90 D C 0.543 176.908 176.300 0.109 0.000 0.983 90 D CA 0.629 54.666 54.000 0.061 0.000 0.878 90 D CB -0.485 40.330 40.800 0.025 0.000 0.920 90 D HN 0.412 nan 8.370 nan 0.000 0.479 91 I N 1.150 121.774 120.570 0.089 0.000 2.496 91 I HA 0.009 4.179 4.170 0.000 0.000 0.285 91 I C 1.437 177.605 176.117 0.085 0.000 1.080 91 I CA -0.274 61.098 61.300 0.119 0.000 1.404 91 I CB 1.236 39.291 38.000 0.091 0.000 1.403 91 I HN -0.171 nan 8.210 nan 0.000 0.539 92 L N 5.732 127.006 121.223 0.084 0.000 2.269 92 L HA 0.418 4.758 4.340 0.000 0.000 0.200 92 L C 0.868 177.758 176.870 0.033 0.000 1.069 92 L CA 0.376 55.245 54.840 0.049 0.000 0.804 92 L CB -0.148 41.933 42.059 0.036 0.000 0.987 92 L HN 0.756 nan 8.230 nan 0.000 0.468 93 A N -0.450 122.388 122.820 0.030 0.000 2.557 93 A HA 0.740 5.060 4.320 0.000 0.000 0.292 93 A C -1.580 176.017 177.584 0.022 0.000 1.139 93 A CA -0.446 51.602 52.037 0.019 0.000 0.665 93 A CB 1.318 20.321 19.000 0.006 0.000 1.285 93 A HN -0.000 nan 8.150 nan 0.000 0.433 94 I N 0.998 121.577 120.570 0.015 0.000 2.447 94 I HA 0.327 4.497 4.170 0.000 0.000 0.287 94 I C -0.728 175.393 176.117 0.007 0.000 1.023 94 I CA -0.960 60.350 61.300 0.016 0.000 1.083 94 I CB 1.943 39.954 38.000 0.018 0.000 1.245 94 I HN 0.327 nan 8.210 nan 0.000 0.434 95 V N 6.898 126.814 119.914 0.004 0.000 2.446 95 V HA 0.103 4.223 4.120 0.000 0.000 0.276 95 V C 0.485 176.580 176.094 0.002 0.000 1.030 95 V CA 0.317 62.616 62.300 -0.001 0.000 1.033 95 V CB 0.046 31.866 31.823 -0.006 0.000 0.993 95 V HN 0.788 nan 8.190 nan 0.000 0.477 96 E N 3.240 123.440 120.200 0.001 0.000 2.762 96 E HA 0.772 5.122 4.350 0.000 0.000 0.193 96 E C 0.564 177.165 176.600 0.000 0.000 0.700 96 E CA -0.519 55.882 56.400 0.002 0.000 1.196 96 E CB 0.703 30.405 29.700 0.003 0.000 1.804 96 E HN 0.799 nan 8.360 nan 0.000 0.381 97 A N 0.000 122.820 122.820 0.001 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.037 52.037 0.000 0.000 0.836 97 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486