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 2oa5_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDKTYEEXVK EVERLKLENK TLKQKVXXXX XXXXXDSILT AAKRESIIVS DATA SEQUENCE SSRALGAVAX RKIEAKVRSR AAKAVTEQEL TSLLQSLTLR VDVSXEELEH DATA SEQUENCE H 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.284 177.300 -0.027 0.000 1.155 6 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 6 P CB 0.000 31.702 31.700 0.003 0.000 0.726 7 D N -0.366 120.010 120.400 -0.040 0.000 2.460 7 D HA 0.013 4.649 4.640 -0.006 0.000 0.263 7 D C 0.882 177.139 176.300 -0.071 0.000 1.209 7 D CA -0.020 53.953 54.000 -0.044 0.000 0.818 7 D CB 0.763 41.557 40.800 -0.010 0.000 1.239 7 D HN 0.346 nan 8.370 nan 0.000 0.530 8 K N 0.970 121.310 120.400 -0.100 0.000 2.418 8 K HA 0.134 4.451 4.320 -0.006 0.000 0.208 8 K C 1.269 177.811 176.600 -0.097 0.000 1.261 8 K CA 0.348 56.578 56.287 -0.095 0.000 0.874 8 K CB -0.411 32.034 32.500 -0.091 0.000 1.451 8 K HN 0.053 nan 8.250 nan 0.000 0.466 9 T N -1.662 112.838 114.554 -0.089 0.000 2.816 9 T HA 0.136 4.483 4.350 -0.006 0.000 0.282 9 T C 0.817 175.493 174.700 -0.039 0.000 0.993 9 T CA -0.454 61.628 62.100 -0.030 0.000 0.994 9 T CB 0.350 69.213 68.868 -0.008 0.000 1.025 9 T HN 0.162 nan 8.240 nan 0.000 0.529 10 Y N 0.372 120.654 120.300 -0.029 0.000 2.224 10 Y HA -0.042 4.508 4.550 -0.001 0.000 0.289 10 Y C 2.808 178.699 175.900 -0.015 0.000 1.146 10 Y CA 1.816 59.905 58.100 -0.018 0.000 1.182 10 Y CB -0.232 38.220 38.460 -0.014 0.000 0.983 10 Y HN 0.800 nan 8.280 nan 0.000 0.524 11 E N 0.244 120.519 120.200 0.124 0.000 2.038 11 E HA -0.165 4.182 4.350 -0.006 0.000 0.195 11 E C 0.673 177.292 176.600 0.031 0.000 1.000 11 E CA 0.992 57.433 56.400 0.069 0.000 0.803 11 E CB -0.146 29.580 29.700 0.043 0.000 0.750 11 E HN 0.564 nan 8.360 nan 0.000 0.448 15 K N 0.673 121.100 120.400 0.045 0.000 2.097 15 K HA -0.251 4.065 4.320 -0.006 0.000 0.206 15 K C 1.907 178.547 176.600 0.066 0.000 1.049 15 K CA 2.310 58.634 56.287 0.061 0.000 0.933 15 K CB 0.171 32.723 32.500 0.087 0.000 0.717 15 K HN 0.456 nan 8.250 nan 0.000 0.442 16 E N 0.248 120.484 120.200 0.061 0.000 2.107 16 E HA -0.105 4.242 4.350 -0.006 0.000 0.191 16 E C 1.711 178.333 176.600 0.036 0.000 0.982 16 E CA 1.032 57.469 56.400 0.061 0.000 0.809 16 E CB -0.037 29.694 29.700 0.051 0.000 0.756 16 E HN 0.097 nan 8.360 nan 0.000 0.459 17 V N 1.141 121.068 119.914 0.022 0.000 2.343 17 V HA -0.218 3.898 4.120 -0.006 0.000 0.247 17 V C 2.460 178.566 176.094 0.020 0.000 1.051 17 V CA 2.177 64.486 62.300 0.015 0.000 1.036 17 V CB -0.581 31.247 31.823 0.008 0.000 0.654 17 V HN 0.424 nan 8.190 nan 0.000 0.451 18 E N 0.402 120.618 120.200 0.026 0.000 2.077 18 E HA -0.271 4.076 4.350 -0.006 0.000 0.193 18 E C 2.459 179.072 176.600 0.022 0.000 0.989 18 E CA 1.350 57.765 56.400 0.024 0.000 0.800 18 E CB -0.119 29.598 29.700 0.028 0.000 0.746 18 E HN 0.484 nan 8.360 nan 0.000 0.452 19 R N 0.349 120.866 120.500 0.027 0.000 2.073 19 R HA -0.117 4.219 4.340 -0.006 0.000 0.234 19 R C 2.573 178.883 176.300 0.017 0.000 1.134 19 R CA 1.215 57.328 56.100 0.022 0.000 0.952 19 R CB -0.242 30.075 30.300 0.029 0.000 0.850 19 R HN 0.261 nan 8.270 nan 0.000 0.433 20 L N 0.721 121.955 121.223 0.019 0.000 2.083 20 L HA -0.179 4.157 4.340 -0.006 0.000 0.209 20 L C 2.494 179.370 176.870 0.010 0.000 1.083 20 L CA 1.520 56.368 54.840 0.014 0.000 0.752 20 L CB -0.270 41.797 42.059 0.013 0.000 0.899 20 L HN 0.189 nan 8.230 nan 0.000 0.433 21 K N -0.064 120.343 120.400 0.011 0.000 2.097 21 K HA -0.127 4.190 4.320 -0.006 0.000 0.205 21 K C 2.038 178.643 176.600 0.008 0.000 1.050 21 K CA 1.100 57.393 56.287 0.010 0.000 0.938 21 K CB -0.111 32.396 32.500 0.011 0.000 0.718 21 K HN 0.294 nan 8.250 nan 0.000 0.442 22 L N 0.498 121.726 121.223 0.009 0.000 2.179 22 L HA -0.093 4.243 4.340 -0.006 0.000 0.208 22 L C 2.508 179.381 176.870 0.005 0.000 1.096 22 L CA 0.914 55.758 54.840 0.007 0.000 0.779 22 L CB -0.236 41.827 42.059 0.007 0.000 0.922 22 L HN 0.257 nan 8.230 nan 0.000 0.443 23 E N 0.538 120.741 120.200 0.005 0.000 2.107 23 E HA -0.221 4.126 4.350 -0.006 0.000 0.191 23 E C 2.012 178.614 176.600 0.003 0.000 0.982 23 E CA 0.713 57.115 56.400 0.003 0.000 0.809 23 E CB 0.043 29.745 29.700 0.003 0.000 0.756 23 E HN 0.396 nan 8.360 nan 0.000 0.459 24 N N 1.582 120.285 118.700 0.004 0.000 2.043 24 N HA -0.275 4.461 4.740 -0.006 0.000 0.193 24 N C 1.947 177.459 175.510 0.003 0.000 1.037 24 N CA 1.943 54.995 53.050 0.004 0.000 0.851 24 N CB -0.180 38.310 38.487 0.005 0.000 1.027 24 N HN 0.115 nan 8.380 nan 0.000 0.422 25 K N 0.050 120.452 120.400 0.004 0.000 2.063 25 K HA -0.083 4.234 4.320 -0.006 0.000 0.208 25 K C 1.959 178.560 176.600 0.002 0.000 1.048 25 K CA 1.878 58.167 56.287 0.003 0.000 0.928 25 K CB -0.418 32.084 32.500 0.004 0.000 0.713 25 K HN 0.033 nan 8.250 nan 0.000 0.442 26 T N 1.134 115.690 114.554 0.002 0.000 2.821 26 T HA -0.035 4.312 4.350 -0.006 0.000 0.267 26 T C 1.631 176.332 174.700 0.001 0.000 1.046 26 T CA 1.342 63.443 62.100 0.001 0.000 1.139 26 T CB -0.110 68.758 68.868 0.000 0.000 0.871 26 T HN 0.171 nan 8.240 nan 0.000 0.454 27 L N 0.219 121.443 121.223 0.001 0.000 2.141 27 L HA -0.045 4.292 4.340 -0.006 0.000 0.209 27 L C 2.578 179.449 176.870 0.001 0.000 1.094 27 L CA 1.269 56.110 54.840 0.001 0.000 0.763 27 L CB -0.305 41.755 42.059 0.001 0.000 0.908 27 L HN 0.167 nan 8.230 nan 0.000 0.437 28 K N -0.305 120.095 120.400 0.001 0.000 2.103 28 K HA -0.155 4.162 4.320 -0.006 0.000 0.204 28 K C 2.076 178.676 176.600 0.001 0.000 1.052 28 K CA 1.085 57.373 56.287 0.001 0.000 0.945 28 K CB -0.008 32.493 32.500 0.002 0.000 0.722 28 K HN 0.355 nan 8.250 nan 0.000 0.443 29 Q N 0.331 120.132 119.800 0.001 0.000 2.364 29 Q HA -0.080 4.257 4.340 -0.006 0.000 0.207 29 Q C 1.267 177.267 176.000 0.000 0.000 0.970 29 Q CA 0.913 56.716 55.803 0.001 0.000 0.888 29 Q CB 0.165 28.904 28.738 0.001 0.000 0.951 29 Q HN 0.176 nan 8.270 nan 0.000 0.469 30 K N 0.330 120.730 120.400 0.000 0.000 2.400 30 K HA 0.043 4.360 4.320 -0.006 0.000 0.194 30 K C 0.739 177.339 176.600 0.000 0.000 1.033 30 K CA 0.253 56.541 56.287 0.000 0.000 1.021 30 K CB 0.587 33.087 32.500 -0.000 0.000 0.808 30 K HN 0.082 nan 8.250 nan 0.000 0.505 42 S N 1.958 117.660 115.700 0.004 0.000 2.546 42 S HA 0.630 5.096 4.470 -0.006 0.000 0.274 42 S C -0.748 173.854 174.600 0.004 0.000 1.121 42 S CA -0.844 57.358 58.200 0.004 0.000 0.887 42 S CB 0.790 63.992 63.200 0.003 0.000 1.094 42 S HN 0.386 nan 8.310 nan 0.000 0.474 43 I N 3.390 123.963 120.570 0.004 0.000 2.710 43 I HA 0.126 4.292 4.170 -0.006 0.000 0.286 43 I C 0.308 176.428 176.117 0.004 0.000 1.181 43 I CA -0.318 60.984 61.300 0.004 0.000 1.430 43 I CB 0.092 38.094 38.000 0.003 0.000 1.367 43 I HN 0.649 nan 8.210 nan 0.000 0.577 44 L N 6.955 128.181 121.223 0.005 0.000 2.410 44 L HA 0.135 4.472 4.340 -0.006 0.000 0.273 44 L C 0.720 177.593 176.870 0.005 0.000 1.144 44 L CA 0.661 55.505 54.840 0.006 0.000 0.863 44 L CB 0.398 42.461 42.059 0.006 0.000 1.140 44 L HN 0.621 nan 8.230 nan 0.000 0.463 45 T N 3.961 118.518 114.554 0.006 0.000 2.860 45 T HA 0.244 4.590 4.350 -0.006 0.000 0.299 45 T C 1.258 175.961 174.700 0.006 0.000 1.045 45 T CA 0.262 62.365 62.100 0.006 0.000 1.071 45 T CB 1.233 70.105 68.868 0.006 0.000 0.985 45 T HN 0.782 nan 8.240 nan 0.000 0.537 46 A N 1.645 124.468 122.820 0.006 0.000 1.968 46 A HA 0.198 4.514 4.320 -0.006 0.000 0.217 46 A C 2.435 180.023 177.584 0.007 0.000 1.169 46 A CA 1.412 53.452 52.037 0.006 0.000 0.638 46 A CB -0.877 18.126 19.000 0.005 0.000 0.812 46 A HN 0.876 nan 8.150 nan 0.000 0.446 47 A N -0.016 122.809 122.820 0.008 0.000 1.898 47 A HA -0.130 4.186 4.320 -0.006 0.000 0.216 47 A C 2.102 179.693 177.584 0.011 0.000 1.181 47 A CA 1.949 53.992 52.037 0.009 0.000 0.620 47 A CB -0.395 18.610 19.000 0.008 0.000 0.819 47 A HN 0.480 nan 8.150 nan 0.000 0.442 48 K N -0.445 119.961 120.400 0.010 0.000 2.097 48 K HA -0.110 4.206 4.320 -0.006 0.000 0.205 48 K C 2.305 178.913 176.600 0.013 0.000 1.050 48 K CA 1.289 57.583 56.287 0.012 0.000 0.938 48 K CB -0.144 32.362 32.500 0.010 0.000 0.718 48 K HN 0.476 nan 8.250 nan 0.000 0.442 49 R N 0.590 121.097 120.500 0.011 0.000 2.073 49 R HA -0.186 4.150 4.340 -0.006 0.000 0.234 49 R C 1.967 178.275 176.300 0.014 0.000 1.134 49 R CA 1.937 58.044 56.100 0.012 0.000 0.952 49 R CB -0.181 30.124 30.300 0.009 0.000 0.850 49 R HN 0.078 nan 8.270 nan 0.000 0.433 50 E N 0.332 120.539 120.200 0.013 0.000 2.077 50 E HA -0.157 4.189 4.350 -0.006 0.000 0.193 50 E C 1.893 178.505 176.600 0.021 0.000 0.989 50 E CA 1.784 58.193 56.400 0.014 0.000 0.800 50 E CB -0.310 29.397 29.700 0.012 0.000 0.746 50 E HN 0.291 nan 8.360 nan 0.000 0.452 51 S N -0.838 114.876 115.700 0.023 0.000 2.368 51 S HA -0.091 4.376 4.470 -0.006 0.000 0.225 51 S C 1.949 176.573 174.600 0.040 0.000 1.030 51 S CA 1.294 59.513 58.200 0.032 0.000 0.999 51 S CB -0.325 62.891 63.200 0.026 0.000 0.844 51 S HN 0.366 nan 8.310 nan 0.000 0.459 52 I N 0.989 121.578 120.570 0.031 0.000 2.252 52 I HA -0.133 4.034 4.170 -0.006 0.000 0.245 52 I C 2.155 178.293 176.117 0.036 0.000 1.102 52 I CA 1.060 62.380 61.300 0.034 0.000 1.385 52 I CB -0.327 37.687 38.000 0.024 0.000 1.064 52 I HN 0.323 nan 8.210 nan 0.000 0.414 53 I N 0.065 120.651 120.570 0.026 0.000 2.179 53 I HA -0.271 3.895 4.170 -0.006 0.000 0.242 53 I C 2.526 178.655 176.117 0.020 0.000 1.088 53 I CA 1.348 62.660 61.300 0.020 0.000 1.357 53 I CB -0.324 37.684 38.000 0.012 0.000 1.051 53 I HN 0.025 nan 8.210 nan 0.000 0.409 54 V N 0.833 120.763 119.914 0.025 0.000 2.358 54 V HA -0.251 3.865 4.120 -0.006 0.000 0.246 54 V C 2.646 178.764 176.094 0.040 0.000 1.047 54 V CA 2.199 64.510 62.300 0.019 0.000 1.035 54 V CB -0.688 31.150 31.823 0.026 0.000 0.658 54 V HN 0.595 nan 8.190 nan 0.000 0.452 55 S N -0.417 115.346 115.700 0.105 0.000 2.368 55 S HA -0.178 4.289 4.470 -0.006 0.000 0.224 55 S C 2.081 176.779 174.600 0.163 0.000 1.029 55 S CA 1.631 59.965 58.200 0.223 0.000 0.988 55 S CB -0.564 62.758 63.200 0.203 0.000 0.838 55 S HN 0.479 nan 8.310 nan 0.000 0.462 56 S N 2.092 117.846 115.700 0.089 0.000 2.368 56 S HA -0.050 4.416 4.470 -0.006 0.000 0.225 56 S C 2.235 176.856 174.600 0.034 0.000 1.030 56 S CA 1.387 59.625 58.200 0.063 0.000 0.999 56 S CB -0.637 62.587 63.200 0.041 0.000 0.844 56 S HN 0.655 nan 8.310 nan 0.000 0.459 57 S N 1.326 117.032 115.700 0.009 0.000 2.382 57 S HA -0.039 4.427 4.470 -0.006 0.000 0.228 57 S C 1.916 176.478 174.600 -0.063 0.000 1.027 57 S CA 0.885 59.071 58.200 -0.022 0.000 0.991 57 S CB -0.174 63.009 63.200 -0.029 0.000 0.823 57 S HN 0.435 nan 8.310 nan 0.000 0.469 58 R N 1.133 121.562 120.500 -0.118 0.000 2.092 58 R HA 0.016 4.353 4.340 -0.006 0.000 0.231 58 R C 2.604 178.809 176.300 -0.158 0.000 1.119 58 R CA 1.193 57.119 56.100 -0.289 0.000 0.970 58 R CB -0.491 29.330 30.300 -0.799 0.000 0.864 58 R HN 0.405 nan 8.270 nan 0.000 0.440 59 A N 1.425 124.256 122.820 0.018 0.000 1.877 59 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 59 A C 2.201 179.803 177.584 0.029 0.000 1.186 59 A CA 1.142 53.232 52.037 0.089 0.000 0.620 59 A CB -0.590 18.485 19.000 0.124 0.000 0.822 59 A HN 0.161 nan 8.150 nan 0.000 0.443 60 L N -0.643 120.588 121.223 0.012 0.000 2.012 60 L HA -0.154 4.182 4.340 -0.006 0.000 0.210 60 L C 2.837 179.699 176.870 -0.013 0.000 1.073 60 L CA 1.187 56.029 54.840 0.003 0.000 0.748 60 L CB -0.888 41.171 42.059 -0.000 0.000 0.891 60 L HN 0.504 nan 8.230 nan 0.000 0.431 61 G N -0.585 108.193 108.800 -0.036 0.000 2.462 61 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.220 61 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.220 61 G C 1.727 176.602 174.900 -0.040 0.000 1.121 61 G CA 0.850 45.921 45.100 -0.048 0.000 0.758 61 G HN 0.490 nan 8.290 nan 0.000 0.559 62 A N 0.105 122.905 122.820 -0.033 0.000 1.897 62 A HA 0.148 4.465 4.320 -0.006 0.000 0.215 62 A C 2.585 180.168 177.584 -0.002 0.000 1.181 62 A CA 1.627 53.656 52.037 -0.013 0.000 0.620 62 A CB -0.477 18.533 19.000 0.016 0.000 0.821 62 A HN 0.237 nan 8.150 nan 0.000 0.443 63 V N 0.307 120.223 119.914 0.003 0.000 2.343 63 V HA -0.088 4.028 4.120 -0.006 0.000 0.247 63 V C 2.038 178.132 176.094 -0.000 0.000 1.051 63 V CA 0.982 63.286 62.300 0.006 0.000 1.036 63 V CB -1.615 30.214 31.823 0.010 0.000 0.654 63 V HN 0.637 nan 8.190 nan 0.000 0.451 67 K N 1.455 121.855 120.400 -0.001 0.000 2.057 67 K HA 0.145 4.461 4.320 -0.006 0.000 0.206 67 K C 1.951 178.550 176.600 -0.001 0.000 1.050 67 K CA 1.718 58.005 56.287 0.000 0.000 0.935 67 K CB -0.058 32.442 32.500 0.001 0.000 0.715 67 K HN 0.134 nan 8.250 nan 0.000 0.439 68 I N 1.149 121.717 120.570 -0.003 0.000 2.179 68 I HA -0.286 3.881 4.170 -0.006 0.000 0.242 68 I C 2.607 178.721 176.117 -0.004 0.000 1.088 68 I CA 1.326 62.623 61.300 -0.004 0.000 1.357 68 I CB -0.182 37.814 38.000 -0.007 0.000 1.051 68 I HN 0.271 nan 8.210 nan 0.000 0.409 69 E N 1.153 121.350 120.200 -0.004 0.000 2.077 69 E HA -0.252 4.094 4.350 -0.006 0.000 0.193 69 E C 2.233 178.832 176.600 -0.002 0.000 0.989 69 E CA 1.345 57.743 56.400 -0.003 0.000 0.800 69 E CB -0.035 29.663 29.700 -0.003 0.000 0.746 69 E HN 0.481 nan 8.360 nan 0.000 0.452 70 A N 1.232 124.052 122.820 -0.001 0.000 1.883 70 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 70 A C 2.060 179.644 177.584 -0.000 0.000 1.186 70 A CA 1.875 53.912 52.037 0.000 0.000 0.624 70 A CB -0.415 18.586 19.000 0.001 0.000 0.822 70 A HN 0.169 nan 8.150 nan 0.000 0.444 71 K N -0.575 119.825 120.400 -0.000 0.000 2.026 71 K HA -0.061 4.255 4.320 -0.006 0.000 0.208 71 K C 1.918 178.517 176.600 -0.001 0.000 1.048 71 K CA 1.362 57.649 56.287 -0.001 0.000 0.929 71 K CB -0.445 32.054 32.500 -0.001 0.000 0.713 71 K HN 0.273 nan 8.250 nan 0.000 0.439 72 V N 1.588 121.501 119.914 -0.002 0.000 2.287 72 V HA -0.299 3.818 4.120 -0.006 0.000 0.248 72 V C 2.301 178.394 176.094 -0.001 0.000 1.053 72 V CA 1.786 64.084 62.300 -0.002 0.000 1.027 72 V CB -0.474 31.347 31.823 -0.003 0.000 0.646 72 V HN 0.302 nan 8.190 nan 0.000 0.447 73 R N -0.344 120.155 120.500 -0.001 0.000 2.083 73 R HA -0.183 4.153 4.340 -0.006 0.000 0.237 73 R C 2.689 178.988 176.300 -0.000 0.000 1.137 73 R CA 1.777 57.876 56.100 -0.001 0.000 0.951 73 R CB -0.639 29.661 30.300 -0.000 0.000 0.851 73 R HN 0.514 nan 8.270 nan 0.000 0.434 74 S N 0.482 116.182 115.700 -0.000 0.000 2.348 74 S HA -0.148 4.318 4.470 -0.006 0.000 0.221 74 S C 1.923 176.523 174.600 -0.000 0.000 1.033 74 S CA 1.224 59.424 58.200 0.000 0.000 1.010 74 S CB -0.024 63.176 63.200 0.001 0.000 0.891 74 S HN 0.273 nan 8.310 nan 0.000 0.442 75 R N 0.576 121.076 120.500 -0.000 0.000 2.120 75 R HA 0.037 4.374 4.340 -0.006 0.000 0.234 75 R C 2.395 178.695 176.300 -0.001 0.000 1.123 75 R CA 1.167 57.267 56.100 -0.000 0.000 0.975 75 R CB -0.427 29.873 30.300 -0.001 0.000 0.866 75 R HN 0.494 nan 8.270 nan 0.000 0.446 76 A N 0.979 123.799 122.820 -0.001 0.000 2.169 76 A HA 0.139 4.455 4.320 -0.006 0.000 0.212 76 A C 2.267 179.850 177.584 -0.001 0.000 1.153 76 A CA 0.871 52.907 52.037 -0.001 0.000 0.756 76 A CB -0.229 18.771 19.000 -0.001 0.000 0.813 76 A HN 0.326 nan 8.150 nan 0.000 0.471 77 A N 1.814 124.634 122.820 -0.000 0.000 1.940 77 A HA -0.293 4.023 4.320 -0.006 0.000 0.221 77 A C 2.077 179.661 177.584 -0.000 0.000 1.190 77 A CA 2.247 54.284 52.037 -0.000 0.000 0.647 77 A CB -0.598 18.402 19.000 0.000 0.000 0.821 77 A HN 0.733 nan 8.150 nan 0.000 0.457 78 K N -0.401 119.999 120.400 -0.000 0.000 2.365 78 K HA 0.280 4.596 4.320 -0.006 0.000 0.199 78 K C 0.793 177.392 176.600 -0.000 0.000 1.045 78 K CA 0.684 56.971 56.287 -0.000 0.000 0.962 78 K CB -0.528 31.971 32.500 -0.000 0.000 0.759 78 K HN 0.360 nan 8.250 nan 0.000 0.469 79 A N 1.266 124.086 122.820 -0.000 0.000 2.450 79 A HA 0.272 4.588 4.320 -0.006 0.000 0.255 79 A C 0.860 178.444 177.584 -0.000 0.000 1.096 79 A CA -0.553 51.483 52.037 -0.001 0.000 0.778 79 A CB 1.032 20.032 19.000 -0.001 0.000 1.031 79 A HN 0.105 nan 8.150 nan 0.000 0.494 80 V N 1.928 121.842 119.914 -0.000 0.000 3.307 80 V HA 0.047 4.163 4.120 -0.006 0.000 0.244 80 V C 1.382 177.476 176.094 -0.000 0.000 1.196 80 V CA 1.750 64.049 62.300 -0.000 0.000 1.132 80 V CB 0.212 32.034 31.823 -0.000 0.000 0.875 80 V HN 1.038 nan 8.190 nan 0.000 0.468 81 T N -2.659 111.895 114.554 -0.001 0.000 2.936 81 T HA 0.360 4.707 4.350 -0.006 0.000 0.282 81 T C 0.815 175.514 174.700 -0.001 0.000 1.003 81 T CA -0.404 61.695 62.100 -0.001 0.000 1.005 81 T CB 1.973 70.841 68.868 -0.001 0.000 1.097 81 T HN 0.271 nan 8.240 nan 0.000 0.532 82 E N 0.258 120.458 120.200 -0.001 0.000 2.031 82 E HA -0.178 4.169 4.350 -0.006 0.000 0.193 82 E C 2.296 178.896 176.600 -0.001 0.000 0.994 82 E CA 1.031 57.430 56.400 -0.001 0.000 0.800 82 E CB -0.061 29.638 29.700 -0.001 0.000 0.752 82 E HN 0.575 nan 8.360 nan 0.000 0.447 83 Q N 0.860 120.660 119.800 -0.001 0.000 2.181 83 Q HA -0.189 4.147 4.340 -0.006 0.000 0.205 83 Q C 1.901 177.901 176.000 -0.001 0.000 0.980 83 Q CA 1.236 57.038 55.803 -0.001 0.000 0.862 83 Q CB -0.230 28.508 28.738 -0.001 0.000 0.905 83 Q HN 0.435 nan 8.270 nan 0.000 0.429 84 E N 0.267 120.466 120.200 -0.001 0.000 2.047 84 E HA -0.155 4.191 4.350 -0.006 0.000 0.191 84 E C 1.983 178.582 176.600 -0.001 0.000 0.987 84 E CA 0.649 57.049 56.400 -0.001 0.000 0.799 84 E CB -0.034 29.665 29.700 -0.001 0.000 0.752 84 E HN 0.106 nan 8.360 nan 0.000 0.449 85 L N 0.732 121.954 121.223 -0.001 0.000 2.027 85 L HA -0.140 4.197 4.340 -0.006 0.000 0.206 85 L C 2.275 179.144 176.870 -0.002 0.000 1.074 85 L CA 1.920 56.760 54.840 -0.001 0.000 0.745 85 L CB -0.859 41.199 42.059 -0.001 0.000 0.898 85 L HN 0.040 nan 8.230 nan 0.000 0.433 86 T N -1.201 113.352 114.554 -0.002 0.000 2.665 86 T HA -0.239 4.107 4.350 -0.006 0.000 0.268 86 T C 2.104 176.803 174.700 -0.002 0.000 1.035 86 T CA 1.843 63.941 62.100 -0.002 0.000 1.151 86 T CB -0.409 68.458 68.868 -0.002 0.000 0.862 86 T HN 0.507 nan 8.240 nan 0.000 0.438 87 S N 0.441 116.140 115.700 -0.002 0.000 2.356 87 S HA -0.003 4.463 4.470 -0.006 0.000 0.223 87 S C 2.048 176.647 174.600 -0.002 0.000 1.032 87 S CA 1.144 59.343 58.200 -0.002 0.000 1.005 87 S CB -0.537 62.662 63.200 -0.001 0.000 0.867 87 S HN 0.492 nan 8.310 nan 0.000 0.449 88 L N 1.012 122.234 121.223 -0.001 0.000 2.042 88 L HA -0.098 4.239 4.340 -0.006 0.000 0.210 88 L C 2.270 179.139 176.870 -0.002 0.000 1.076 88 L CA 1.554 56.393 54.840 -0.001 0.000 0.749 88 L CB -0.341 41.717 42.059 -0.001 0.000 0.893 88 L HN 0.402 nan 8.230 nan 0.000 0.432 89 L N -0.686 120.536 121.223 -0.002 0.000 1.994 89 L HA -0.276 4.060 4.340 -0.006 0.000 0.208 89 L C 2.617 179.485 176.870 -0.003 0.000 1.071 89 L CA 1.531 56.369 54.840 -0.002 0.000 0.745 89 L CB -0.575 41.482 42.059 -0.003 0.000 0.892 89 L HN 0.311 nan 8.230 nan 0.000 0.431 90 Q N -0.575 119.223 119.800 -0.003 0.000 2.291 90 Q HA -0.176 4.161 4.340 -0.006 0.000 0.206 90 Q C 2.264 178.263 176.000 -0.002 0.000 0.976 90 Q CA 1.627 57.428 55.803 -0.003 0.000 0.875 90 Q CB -0.087 28.649 28.738 -0.002 0.000 0.927 90 Q HN 0.481 nan 8.270 nan 0.000 0.450 91 S N -0.909 114.790 115.700 -0.002 0.000 2.593 91 S HA 0.094 4.560 4.470 -0.006 0.000 0.217 91 S C 0.460 175.059 174.600 -0.002 0.000 0.966 91 S CA -0.320 57.878 58.200 -0.002 0.000 0.914 91 S CB 0.083 63.282 63.200 -0.002 0.000 0.776 91 S HN 0.183 nan 8.310 nan 0.000 0.523 92 L N 1.807 123.029 121.223 -0.002 0.000 2.371 92 L HA 0.429 4.766 4.340 -0.006 0.000 0.272 92 L C -0.226 176.643 176.870 -0.003 0.000 1.124 92 L CA -0.152 54.686 54.840 -0.002 0.000 0.816 92 L CB 1.383 43.441 42.059 -0.003 0.000 1.129 92 L HN 0.125 nan 8.230 nan 0.000 0.448 93 T N 4.134 118.686 114.554 -0.003 0.000 3.031 93 T HA 0.516 4.862 4.350 -0.006 0.000 0.305 93 T C -0.571 174.127 174.700 -0.003 0.000 0.985 93 T CA -0.451 61.647 62.100 -0.003 0.000 1.008 93 T CB 1.020 69.886 68.868 -0.003 0.000 1.005 93 T HN 0.259 nan 8.240 nan 0.000 0.444 94 L N 2.842 124.063 121.223 -0.003 0.000 2.329 94 L HA 0.652 4.988 4.340 -0.006 0.000 0.279 94 L C 0.243 177.111 176.870 -0.003 0.000 1.014 94 L CA -1.033 53.806 54.840 -0.003 0.000 0.814 94 L CB 1.998 44.055 42.059 -0.003 0.000 1.257 94 L HN 0.363 nan 8.230 nan 0.000 0.424 95 R N 2.256 122.755 120.500 -0.002 0.000 2.229 95 R HA 0.609 4.945 4.340 -0.006 0.000 0.332 95 R C -1.476 174.823 176.300 -0.002 0.000 0.989 95 R CA -0.397 55.702 56.100 -0.002 0.000 0.842 95 R CB 1.165 31.464 30.300 -0.001 0.000 1.119 95 R HN 0.443 nan 8.270 nan 0.000 0.456 96 V N 4.244 124.156 119.914 -0.002 0.000 2.495 96 V HA 0.320 4.437 4.120 -0.006 0.000 0.298 96 V C -0.589 175.505 176.094 -0.001 0.000 1.031 96 V CA -0.866 61.433 62.300 -0.002 0.000 0.871 96 V CB 1.913 33.734 31.823 -0.003 0.000 0.988 96 V HN 0.764 nan 8.190 nan 0.000 0.432 97 D N 3.367 123.767 120.400 0.001 0.000 2.256 97 D HA 0.585 5.221 4.640 -0.006 0.000 0.240 97 D C -0.493 175.809 176.300 0.003 0.000 1.062 97 D CA 0.024 54.025 54.000 0.002 0.000 0.832 97 D CB 2.403 43.204 40.800 0.003 0.000 1.135 97 D HN 0.508 nan 8.370 nan 0.000 0.484 98 V N -0.346 119.570 119.914 0.003 0.000 2.841 98 V HA 0.875 4.991 4.120 -0.006 0.000 0.310 98 V C -0.239 175.859 176.094 0.007 0.000 1.090 98 V CA -0.695 61.608 62.300 0.005 0.000 0.930 98 V CB 1.699 33.524 31.823 0.003 0.000 1.014 98 V HN 0.605 nan 8.190 nan 0.000 0.425 102 E N 1.299 121.513 120.200 0.024 0.000 2.478 102 E HA 0.189 4.535 4.350 -0.006 0.000 0.194 102 E C 0.205 176.825 176.600 0.034 0.000 1.045 102 E CA -0.102 56.314 56.400 0.026 0.000 0.868 102 E CB 0.359 30.071 29.700 0.020 0.000 0.885 102 E HN 0.285 nan 8.360 nan 0.000 0.505 103 L N 2.514 123.761 121.223 0.039 0.000 2.540 103 L HA -0.021 4.316 4.340 -0.006 0.000 0.276 103 L C 0.461 177.367 176.870 0.060 0.000 1.212 103 L CA 0.626 55.495 54.840 0.047 0.000 0.893 103 L CB 0.132 42.223 42.059 0.052 0.000 1.138 103 L HN 0.007 nan 8.230 nan 0.000 0.491 104 E N 1.471 121.704 120.200 0.056 0.000 2.259 104 E HA 0.010 4.357 4.350 -0.006 0.000 0.281 104 E C 0.355 177.014 176.600 0.099 0.000 1.027 104 E CA -0.346 56.099 56.400 0.075 0.000 0.838 104 E CB 1.340 31.069 29.700 0.048 0.000 1.066 104 E HN 0.467 nan 8.360 nan 0.000 0.401 105 H N 2.767 121.868 119.070 0.052 0.000 2.353 105 H HA -0.085 4.468 4.556 -0.006 0.000 0.300 105 H C 0.242 175.653 175.328 0.137 0.000 1.090 105 H CA 1.881 57.975 56.048 0.076 0.000 1.327 105 H CB 0.361 30.165 29.762 0.071 0.000 1.383 105 H HN 0.490 nan 8.280 nan 0.000 0.508 106 H N 0.000 119.005 119.070 -0.108 0.000 2.539 106 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 106 H CA 0.000 55.952 56.048 -0.160 0.000 1.023 106 H CB 0.000 29.642 29.762 -0.201 0.000 1.292 106 H HN 0.000 nan 8.280 nan 0.000 0.496