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 2qba_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N -2.181 118.394 120.570 0.008 0.000 4.139 2 I HA 0.377 4.547 4.170 -0.000 0.000 0.335 2 I C -0.195 175.927 176.117 0.009 0.000 1.327 2 I CA 0.044 61.349 61.300 0.008 0.000 1.112 2 I CB -0.265 37.740 38.000 0.008 0.000 1.058 2 I HN 0.636 nan 8.210 nan 0.000 0.396 3 R N 2.362 122.868 120.500 0.010 0.000 2.521 3 R HA 0.391 4.731 4.340 -0.000 0.000 0.295 3 R C -0.214 176.093 176.300 0.012 0.000 1.183 3 R CA -0.567 55.540 56.100 0.012 0.000 0.957 3 R CB 1.250 31.559 30.300 0.015 0.000 1.171 3 R HN 0.043 nan 8.270 nan 0.000 0.494 4 E N 2.499 122.704 120.200 0.010 0.000 2.537 4 E HA -0.156 4.194 4.350 -0.000 0.000 0.269 4 E C 0.761 177.367 176.600 0.010 0.000 1.038 4 E CA 0.537 56.942 56.400 0.009 0.000 0.977 4 E CB 0.784 30.489 29.700 0.007 0.000 0.973 4 E HN 0.616 nan 8.360 nan 0.000 0.456 5 E N 3.310 123.515 120.200 0.008 0.000 2.385 5 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 5 E C 1.232 177.835 176.600 0.006 0.000 1.013 5 E CA 0.105 56.510 56.400 0.007 0.000 0.866 5 E CB 0.038 29.740 29.700 0.003 0.000 0.832 5 E HN 0.286 nan 8.360 nan 0.000 0.500 6 R N 0.387 120.890 120.500 0.005 0.000 2.341 6 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 6 R C 1.431 177.736 176.300 0.008 0.000 1.082 6 R CA 0.577 56.679 56.100 0.005 0.000 1.017 6 R CB -0.002 30.301 30.300 0.004 0.000 0.860 6 R HN 0.294 nan 8.270 nan 0.000 0.473 7 L N 0.201 121.431 121.223 0.012 0.000 2.966 7 L HA 0.181 4.521 4.340 -0.000 0.000 0.262 7 L C 0.951 177.834 176.870 0.021 0.000 1.165 7 L CA 0.381 55.231 54.840 0.016 0.000 0.978 7 L CB 0.274 42.342 42.059 0.016 0.000 1.337 7 L HN 0.130 nan 8.230 nan 0.000 0.563 8 L N 1.363 122.598 121.223 0.020 0.000 2.713 8 L HA -0.027 4.313 4.340 -0.000 0.000 0.245 8 L C 1.963 178.850 176.870 0.029 0.000 1.169 8 L CA 0.189 55.045 54.840 0.026 0.000 0.962 8 L CB -0.195 41.877 42.059 0.021 0.000 1.161 8 L HN 0.172 nan 8.230 nan 0.000 0.427 9 K N -0.459 119.957 120.400 0.027 0.000 2.374 9 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 9 K C 1.456 178.084 176.600 0.048 0.000 1.023 9 K CA 0.293 56.596 56.287 0.027 0.000 1.103 9 K CB -0.352 32.157 32.500 0.015 0.000 0.848 9 K HN 0.088 nan 8.250 nan 0.000 0.528 10 V N 2.099 122.044 119.914 0.053 0.000 2.265 10 V HA -0.291 3.829 4.120 -0.000 0.000 0.260 10 V C 1.280 177.423 176.094 0.083 0.000 1.084 10 V CA 1.751 64.089 62.300 0.063 0.000 1.086 10 V CB -0.839 31.022 31.823 0.064 0.000 0.704 10 V HN 0.359 nan 8.190 nan 0.000 0.457 11 L N 1.557 122.845 121.223 0.110 0.000 2.827 11 L HA -0.013 4.327 4.340 -0.000 0.000 0.280 11 L C 1.645 178.587 176.870 0.120 0.000 1.122 11 L CA 1.014 55.942 54.840 0.145 0.000 1.044 11 L CB -1.457 40.755 42.059 0.255 0.000 1.402 11 L HN 0.386 nan 8.230 nan 0.000 0.467 12 R N 2.134 122.694 120.500 0.099 0.000 2.093 12 R HA 0.287 4.627 4.340 -0.000 0.000 0.224 12 R C 0.427 176.768 176.300 0.069 0.000 1.101 12 R CA 1.033 57.176 56.100 0.072 0.000 0.979 12 R CB 0.453 30.789 30.300 0.061 0.000 0.877 12 R HN 0.759 nan 8.270 nan 0.000 0.441 13 A N 0.702 123.574 122.820 0.087 0.000 2.590 13 A HA 0.338 4.658 4.320 -0.000 0.000 0.296 13 A C -2.805 174.833 177.584 0.091 0.000 1.050 13 A CA -1.162 50.921 52.037 0.076 0.000 0.697 13 A CB 1.567 20.584 19.000 0.027 0.000 1.277 13 A HN -0.130 nan 8.150 nan 0.000 0.411 14 P HA 0.186 nan 4.420 nan 0.000 0.279 14 P C 0.002 177.335 177.300 0.055 0.000 1.318 14 P CA 0.409 63.542 63.100 0.055 0.000 0.819 14 P CB 0.703 32.428 31.700 0.041 0.000 0.927 15 H N 4.146 123.209 119.070 -0.011 0.000 2.428 15 H HA -0.028 4.527 4.556 -0.000 0.000 0.296 15 H C 0.516 175.830 175.328 -0.022 0.000 1.062 15 H CA 0.581 56.624 56.048 -0.007 0.000 1.350 15 H CB -0.604 29.209 29.762 0.085 0.000 1.403 15 H HN 0.018 nan 8.280 nan 0.000 0.533 16 V N 2.036 121.882 119.914 -0.113 0.000 5.412 16 V HA -0.243 3.877 4.120 -0.000 0.000 0.172 16 V C 0.018 175.961 176.094 -0.252 0.000 0.838 16 V CA 1.319 63.521 62.300 -0.165 0.000 0.652 16 V CB -1.801 29.957 31.823 -0.107 0.000 0.370 16 V HN 0.414 nan 8.190 nan 0.000 0.353 17 S N 3.240 118.727 115.700 -0.356 0.000 2.549 17 S HA 0.645 5.115 4.470 -0.000 0.000 0.280 17 S C -0.242 174.274 174.600 -0.141 0.000 1.109 17 S CA -0.762 57.261 58.200 -0.295 0.000 0.905 17 S CB 2.281 65.199 63.200 -0.471 0.000 1.081 17 S HN 0.818 nan 8.310 nan 0.000 0.477 18 E N 0.756 120.907 120.200 -0.081 0.000 9.128 18 E HA -0.185 4.165 4.350 -0.000 0.000 0.466 18 E C -0.353 176.237 176.600 -0.016 0.000 1.362 18 E CA 0.118 56.501 56.400 -0.029 0.000 2.366 18 E CB -0.169 29.534 29.700 0.005 0.000 1.025 18 E HN 0.746 nan 8.360 nan 0.000 0.333 19 K N 0.669 121.068 120.400 -0.000 0.000 2.795 19 K HA 0.025 4.345 4.320 -0.000 0.000 0.223 19 K C 0.995 177.606 176.600 0.018 0.000 0.965 19 K CA 0.897 57.187 56.287 0.005 0.000 1.092 19 K CB -0.238 32.267 32.500 0.009 0.000 0.900 19 K HN 0.430 nan 8.250 nan 0.000 0.483 20 A N -0.936 121.897 122.820 0.022 0.000 2.068 20 A HA 0.072 4.392 4.320 -0.000 0.000 0.206 20 A C 1.860 179.458 177.584 0.023 0.000 1.822 20 A CA 0.268 52.334 52.037 0.048 0.000 0.899 20 A CB -0.237 18.816 19.000 0.088 0.000 1.251 20 A HN 0.282 nan 8.150 nan 0.000 0.599 21 S N 0.996 116.692 115.700 -0.007 0.000 2.380 21 S HA -0.214 4.256 4.470 -0.000 0.000 0.217 21 S C 2.305 176.862 174.600 -0.071 0.000 1.036 21 S CA 2.615 60.769 58.200 -0.076 0.000 1.050 21 S CB -1.234 61.908 63.200 -0.097 0.000 1.016 21 S HN 0.903 nan 8.310 nan 0.000 0.419 22 T N 1.830 116.346 114.554 -0.063 0.000 2.624 22 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 22 T C 1.896 176.577 174.700 -0.031 0.000 1.041 22 T CA 1.793 63.862 62.100 -0.051 0.000 1.159 22 T CB -1.001 67.840 68.868 -0.045 0.000 0.863 22 T HN 0.409 nan 8.240 nan 0.000 0.434 23 A N 2.098 124.908 122.820 -0.017 0.000 1.849 23 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 23 A C 2.294 179.878 177.584 0.001 0.000 1.202 23 A CA 1.879 53.914 52.037 -0.003 0.000 0.629 23 A CB -0.854 18.152 19.000 0.009 0.000 0.834 23 A HN 0.519 nan 8.150 nan 0.000 0.447 24 M N -0.193 119.412 119.600 0.008 0.000 2.814 24 M HA 0.073 4.553 4.480 -0.000 0.000 0.203 24 M C 1.051 177.344 176.300 -0.012 0.000 1.193 24 M CA 0.910 56.222 55.300 0.021 0.000 1.040 24 M CB -0.704 31.936 32.600 0.068 0.000 1.796 24 M HN 0.771 nan 8.290 nan 0.000 0.454 25 E N -0.987 119.199 120.200 -0.024 0.000 2.661 25 E HA 0.021 4.371 4.350 -0.000 0.000 0.202 25 E C 1.196 177.780 176.600 -0.027 0.000 0.911 25 E CA -0.081 56.295 56.400 -0.039 0.000 1.581 25 E CB 0.656 30.319 29.700 -0.063 0.000 1.667 25 E HN 0.064 nan 8.360 nan 0.000 0.911 26 K N 0.623 121.011 120.400 -0.020 0.000 2.504 26 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 26 K C 1.741 178.336 176.600 -0.008 0.000 1.036 26 K CA 0.902 57.180 56.287 -0.015 0.000 0.984 26 K CB 0.418 32.911 32.500 -0.012 0.000 0.788 26 K HN 0.037 nan 8.250 nan 0.000 0.488 27 S N 0.793 116.489 115.700 -0.005 0.000 2.502 27 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 27 S C 0.243 174.843 174.600 0.001 0.000 1.061 27 S CA 0.151 58.352 58.200 0.001 0.000 0.935 27 S CB 0.044 63.248 63.200 0.007 0.000 0.809 27 S HN 0.511 nan 8.310 nan 0.000 0.510 28 N N -0.276 118.423 118.700 -0.003 0.000 4.387 28 N HA 0.098 4.838 4.740 -0.000 0.000 0.221 28 N C -0.715 174.791 175.510 -0.008 0.000 1.261 28 N CA 0.199 53.247 53.050 -0.003 0.000 0.772 28 N CB -0.248 38.242 38.487 0.006 0.000 1.524 28 N HN 0.639 nan 8.380 nan 0.000 0.440 29 T N -1.676 112.872 114.554 -0.011 0.000 0.541 29 T HA -0.152 4.198 4.350 -0.000 0.000 0.774 29 T C -0.474 174.189 174.700 -0.061 0.000 0.992 29 T CA 0.360 62.449 62.100 -0.019 0.000 4.077 29 T CB -1.125 67.757 68.868 0.023 0.000 2.303 29 T HN 1.455 nan 8.240 nan 0.000 0.398 30 I N 1.037 121.551 120.570 -0.093 0.000 2.775 30 I HA 0.696 4.866 4.170 -0.000 0.000 0.295 30 I C -0.204 175.799 176.117 -0.190 0.000 1.287 30 I CA -0.847 60.367 61.300 -0.144 0.000 1.029 30 I CB 1.849 39.755 38.000 -0.156 0.000 1.282 30 I HN 1.174 nan 8.210 nan 0.000 0.426 31 V N 5.989 125.758 119.914 -0.241 0.000 2.975 31 V HA 0.924 5.044 4.120 -0.000 0.000 0.318 31 V C -0.953 175.102 176.094 -0.064 0.000 1.077 31 V CA -0.507 61.633 62.300 -0.267 0.000 1.000 31 V CB 1.692 33.215 31.823 -0.500 0.000 1.066 31 V HN 0.924 nan 8.190 nan 0.000 0.452 32 L N -0.914 120.335 121.223 0.043 0.000 2.983 32 L HA 0.480 4.820 4.340 -0.000 0.000 0.249 32 L C -0.755 176.229 176.870 0.191 0.000 0.963 32 L CA -1.039 53.879 54.840 0.132 0.000 1.011 32 L CB 1.725 43.811 42.059 0.045 0.000 1.607 32 L HN 0.897 nan 8.230 nan 0.000 0.447 33 K N 2.394 122.931 120.400 0.227 0.000 2.395 33 K HA 0.413 4.733 4.320 -0.000 0.000 0.283 33 K C -0.512 176.198 176.600 0.184 0.000 1.068 33 K CA -0.035 56.408 56.287 0.261 0.000 1.039 33 K CB 0.591 33.138 32.500 0.078 0.000 0.924 33 K HN 0.713 nan 8.250 nan 0.000 0.468 34 V N 2.474 122.503 119.914 0.192 0.000 2.320 34 V HA 0.579 4.699 4.120 -0.000 0.000 0.268 34 V C 0.313 176.479 176.094 0.121 0.000 1.021 34 V CA -0.286 62.094 62.300 0.134 0.000 0.813 34 V CB -0.250 31.640 31.823 0.110 0.000 1.054 34 V HN 1.094 nan 8.190 nan 0.000 0.444 35 A N 3.384 126.272 122.820 0.113 0.000 6.152 35 A HA -0.198 4.122 4.320 -0.000 0.000 0.308 35 A C 1.446 179.093 177.584 0.104 0.000 1.919 35 A CA 1.685 53.778 52.037 0.095 0.000 0.811 35 A CB -1.009 18.032 19.000 0.069 0.000 1.220 35 A HN 0.890 nan 8.150 nan 0.000 0.409 36 K N -1.809 118.637 120.400 0.076 0.000 2.443 36 K HA 0.063 4.383 4.320 -0.000 0.000 0.200 36 K C 1.344 177.967 176.600 0.039 0.000 1.278 36 K CA 1.138 57.462 56.287 0.063 0.000 0.925 36 K CB -0.156 32.381 32.500 0.061 0.000 1.225 36 K HN 0.659 nan 8.250 nan 0.000 0.514 37 D N 1.690 122.112 120.400 0.036 0.000 2.088 37 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 37 D C 1.270 177.586 176.300 0.026 0.000 0.983 37 D CA 1.506 55.522 54.000 0.026 0.000 0.846 37 D CB -0.619 40.196 40.800 0.026 0.000 0.992 37 D HN 0.315 nan 8.370 nan 0.000 0.448 38 A N -0.783 122.057 122.820 0.033 0.000 6.022 38 A HA -0.231 4.089 4.320 -0.000 0.000 0.308 38 A C 1.074 178.672 177.584 0.024 0.000 1.896 38 A CA 2.608 54.665 52.037 0.034 0.000 0.781 38 A CB -1.342 17.681 19.000 0.039 0.000 1.249 38 A HN 0.578 nan 8.150 nan 0.000 0.403 39 T N -2.150 112.418 114.554 0.023 0.000 5.269 39 T HA 0.253 4.603 4.350 -0.000 0.000 0.323 39 T C 0.540 175.250 174.700 0.016 0.000 0.952 39 T CA 1.252 63.361 62.100 0.016 0.000 0.434 39 T CB -1.330 67.547 68.868 0.015 0.000 0.604 39 T HN 1.547 nan 8.240 nan 0.000 0.349 40 K N -0.048 120.366 120.400 0.022 0.000 7.382 40 K HA -0.335 3.985 4.320 -0.000 0.000 0.476 40 K C 1.757 178.373 176.600 0.026 0.000 0.371 40 K CA 1.991 58.292 56.287 0.024 0.000 1.942 40 K CB -1.994 30.515 32.500 0.015 0.000 0.717 40 K HN 0.433 nan 8.250 nan 0.000 0.835 41 A N 1.741 124.574 122.820 0.021 0.000 1.855 41 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 41 A C 1.935 179.535 177.584 0.027 0.000 1.191 41 A CA 2.044 54.094 52.037 0.022 0.000 0.613 41 A CB -0.630 18.380 19.000 0.017 0.000 0.829 41 A HN 0.645 nan 8.150 nan 0.000 0.442 42 E N -0.463 119.753 120.200 0.028 0.000 2.515 42 E HA -0.007 4.343 4.350 -0.000 0.000 0.201 42 E C 1.405 178.030 176.600 0.042 0.000 1.071 42 E CA 0.626 57.045 56.400 0.032 0.000 0.880 42 E CB -0.213 29.504 29.700 0.028 0.000 0.828 42 E HN 0.672 nan 8.360 nan 0.000 0.540 43 I N 0.320 120.917 120.570 0.044 0.000 2.927 43 I HA -0.061 4.109 4.170 -0.000 0.000 0.268 43 I C 2.505 178.657 176.117 0.058 0.000 1.153 43 I CA 0.190 61.523 61.300 0.056 0.000 1.459 43 I CB 0.053 38.084 38.000 0.052 0.000 1.149 43 I HN 0.059 nan 8.210 nan 0.000 0.443 44 K N 1.768 122.195 120.400 0.046 0.000 1.984 44 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 44 K C 2.128 178.759 176.600 0.052 0.000 1.046 44 K CA 1.637 57.949 56.287 0.043 0.000 0.934 44 K CB -0.160 32.359 32.500 0.032 0.000 0.717 44 K HN 0.211 nan 8.250 nan 0.000 0.438 45 A N 0.822 123.669 122.820 0.045 0.000 2.076 45 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 45 A C 2.187 179.807 177.584 0.059 0.000 1.160 45 A CA 1.861 53.925 52.037 0.045 0.000 0.653 45 A CB -0.679 18.341 19.000 0.034 0.000 0.801 45 A HN 0.539 nan 8.150 nan 0.000 0.455 46 A N -0.748 122.115 122.820 0.072 0.000 1.929 46 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 46 A C 1.917 179.594 177.584 0.155 0.000 1.176 46 A CA 1.558 53.652 52.037 0.094 0.000 0.628 46 A CB -0.483 18.575 19.000 0.096 0.000 0.816 46 A HN 0.459 nan 8.150 nan 0.000 0.444 47 V N 0.179 120.191 119.914 0.163 0.000 3.623 47 V HA -0.078 4.042 4.120 -0.000 0.000 0.271 47 V C 2.206 178.410 176.094 0.183 0.000 1.248 47 V CA 0.940 63.382 62.300 0.237 0.000 1.156 47 V CB -0.396 31.484 31.823 0.095 0.000 0.870 47 V HN 0.471 nan 8.190 nan 0.000 0.453 48 Q N 0.340 120.210 119.800 0.116 0.000 1.990 48 Q HA 0.009 4.349 4.340 -0.000 0.000 0.195 48 Q C 2.258 178.303 176.000 0.075 0.000 0.977 48 Q CA 0.986 56.838 55.803 0.082 0.000 0.828 48 Q CB -0.340 28.431 28.738 0.055 0.000 0.896 48 Q HN 0.444 nan 8.270 nan 0.000 0.447 49 K N 0.552 120.985 120.400 0.056 0.000 1.987 49 K HA -0.075 4.245 4.320 -0.000 0.000 0.216 49 K C 1.262 177.874 176.600 0.020 0.000 1.051 49 K CA 0.697 57.002 56.287 0.030 0.000 0.942 49 K CB -0.611 31.899 32.500 0.017 0.000 0.722 49 K HN 0.130 nan 8.250 nan 0.000 0.444 50 L N 0.490 121.721 121.223 0.013 0.000 2.453 50 L HA 0.080 4.420 4.340 -0.000 0.000 0.261 50 L C 1.393 178.290 176.870 0.044 0.000 1.179 50 L CA 0.535 55.320 54.840 -0.091 0.000 0.813 50 L CB -0.620 41.319 42.059 -0.201 0.000 1.110 50 L HN 0.421 nan 8.230 nan 0.000 0.466 51 F N -1.512 118.441 119.950 0.006 0.000 2.631 51 F HA -0.369 4.158 4.527 -0.000 0.000 0.563 51 F C 1.109 176.912 175.800 0.005 0.000 0.513 51 F CA 1.288 59.291 58.000 0.006 0.000 0.871 51 F CB -0.910 38.094 39.000 0.007 0.000 1.668 51 F HN 0.706 nan 8.300 nan 0.000 0.260 52 E N -0.530 119.769 120.200 0.166 0.000 2.252 52 E HA -0.128 4.222 4.350 -0.000 0.000 0.218 52 E C -0.726 175.933 176.600 0.098 0.000 1.253 52 E CA 0.450 56.909 56.400 0.098 0.000 0.705 52 E CB -1.519 28.217 29.700 0.060 0.000 1.172 52 E HN 0.319 nan 8.360 nan 0.000 0.369 53 V N -0.310 119.669 119.914 0.108 0.000 3.103 53 V HA 0.211 4.331 4.120 -0.000 0.000 0.318 53 V C 1.570 177.691 176.094 0.045 0.000 1.114 53 V CA -0.887 61.453 62.300 0.066 0.000 1.020 53 V CB 1.812 33.663 31.823 0.047 0.000 1.085 53 V HN 0.055 nan 8.190 nan 0.000 0.446 54 E N 0.367 120.583 120.200 0.027 0.000 2.006 54 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 54 E C 0.220 176.831 176.600 0.019 0.000 0.993 54 E CA 1.242 57.654 56.400 0.021 0.000 0.808 54 E CB -0.044 29.665 29.700 0.015 0.000 0.764 54 E HN 0.582 nan 8.360 nan 0.000 0.449 55 V N 2.329 122.250 119.914 0.011 0.000 3.699 55 V HA -0.209 3.911 4.120 -0.000 0.000 0.464 55 V C 1.079 177.180 176.094 0.012 0.000 0.681 55 V CA 1.078 63.383 62.300 0.008 0.000 1.940 55 V CB -1.073 30.759 31.823 0.015 0.000 2.368 55 V HN 0.431 nan 8.190 nan 0.000 0.496 56 E N 2.469 122.675 120.200 0.010 0.000 2.028 56 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 56 E C 1.057 177.665 176.600 0.013 0.000 0.984 56 E CA 1.895 58.302 56.400 0.011 0.000 0.800 56 E CB 0.654 30.360 29.700 0.010 0.000 0.758 56 E HN 0.637 nan 8.360 nan 0.000 0.448 57 V N -1.236 118.688 119.914 0.016 0.000 3.554 57 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 57 V C -1.576 174.533 176.094 0.025 0.000 1.435 57 V CA -0.238 62.073 62.300 0.018 0.000 0.978 57 V CB 1.922 33.755 31.823 0.017 0.000 1.144 57 V HN 0.002 nan 8.190 nan 0.000 0.479 58 V N 2.455 122.387 119.914 0.030 0.000 2.914 58 V HA 0.470 4.590 4.120 -0.000 0.000 0.259 58 V C -2.149 173.967 176.094 0.037 0.000 1.631 58 V CA -0.654 61.672 62.300 0.043 0.000 0.886 58 V CB 1.699 33.543 31.823 0.036 0.000 1.173 58 V HN 0.904 nan 8.190 nan 0.000 0.476 59 N N 4.594 123.328 118.700 0.057 0.000 2.476 59 N HA 0.549 5.289 4.740 -0.000 0.000 0.257 59 N C 0.013 175.526 175.510 0.006 0.000 0.970 59 N CA 0.034 53.085 53.050 0.001 0.000 0.938 59 N CB 2.092 40.543 38.487 -0.061 0.000 1.144 59 N HN 0.923 nan 8.380 nan 0.000 0.500 60 T N -0.651 113.893 114.554 -0.017 0.000 2.912 60 T HA 0.819 5.169 4.350 -0.000 0.000 0.280 60 T C -0.021 174.627 174.700 -0.086 0.000 0.989 60 T CA -0.723 61.367 62.100 -0.017 0.000 0.995 60 T CB 1.146 70.011 68.868 -0.005 0.000 1.077 60 T HN 0.395 nan 8.240 nan 0.000 0.531 61 L N -1.391 119.769 121.223 -0.105 0.000 2.902 61 L HA 0.622 4.962 4.340 -0.000 0.000 0.261 61 L C -0.910 175.826 176.870 -0.222 0.000 0.928 61 L CA -1.149 53.594 54.840 -0.161 0.000 1.024 61 L CB 0.391 42.327 42.059 -0.205 0.000 1.629 61 L HN 0.571 nan 8.230 nan 0.000 0.478 62 V N 1.868 121.659 119.914 -0.205 0.000 3.319 62 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 62 V C 0.150 176.014 176.094 -0.383 0.000 1.094 62 V CA -0.501 61.644 62.300 -0.258 0.000 1.106 62 V CB 1.459 33.191 31.823 -0.153 0.000 1.099 62 V HN 0.643 nan 8.190 nan 0.000 0.476 63 V N 1.271 120.895 119.914 -0.484 0.000 2.524 63 V HA 0.306 4.426 4.120 -0.000 0.000 0.297 63 V C 0.527 176.489 176.094 -0.220 0.000 1.035 63 V CA -0.804 61.197 62.300 -0.499 0.000 0.867 63 V CB 1.424 32.604 31.823 -1.072 0.000 1.004 63 V HN 0.786 nan 8.190 nan 0.000 0.426 64 K N 2.932 123.262 120.400 -0.116 0.000 2.189 64 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 64 K C 1.129 177.747 176.600 0.029 0.000 1.046 64 K CA 1.245 57.511 56.287 -0.034 0.000 0.928 64 K CB -0.539 31.945 32.500 -0.025 0.000 0.720 64 K HN 1.403 nan 8.250 nan 0.000 0.458 65 G N 1.905 110.753 108.800 0.080 0.000 3.341 65 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.374 65 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.374 65 G C -0.869 174.084 174.900 0.090 0.000 0.885 65 G CA -0.020 45.174 45.100 0.156 0.000 0.740 65 G HN 0.220 nan 8.290 nan 0.000 0.390 66 K N -0.154 120.298 120.400 0.088 0.000 2.455 66 K HA 0.341 4.661 4.320 -0.000 0.000 0.269 66 K C 0.525 177.148 176.600 0.038 0.000 0.972 66 K CA 0.293 56.613 56.287 0.054 0.000 0.938 66 K CB 1.315 33.847 32.500 0.054 0.000 0.931 66 K HN 0.987 nan 8.250 nan 0.000 0.507 67 V N 1.926 121.854 119.914 0.023 0.000 2.760 67 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 67 V C -1.874 174.221 176.094 0.001 0.000 1.077 67 V CA -0.453 61.853 62.300 0.010 0.000 0.910 67 V CB 1.576 33.404 31.823 0.008 0.000 1.008 67 V HN 0.932 nan 8.190 nan 0.000 0.424 68 K N 4.055 124.448 120.400 -0.012 0.000 2.772 68 K HA 0.860 5.180 4.320 -0.000 0.000 0.292 68 K C -1.050 175.516 176.600 -0.056 0.000 1.049 68 K CA -0.896 55.378 56.287 -0.022 0.000 0.846 68 K CB 0.872 33.367 32.500 -0.008 0.000 1.514 68 K HN 0.933 nan 8.250 nan 0.000 0.373 69 R N -0.395 120.061 120.500 -0.073 0.000 3.321 69 R HA 0.311 4.651 4.340 -0.000 0.000 0.271 69 R C -1.792 174.429 176.300 -0.131 0.000 0.994 69 R CA -0.524 55.470 56.100 -0.177 0.000 0.920 69 R CB -0.059 30.111 30.300 -0.216 0.000 1.271 69 R HN 1.064 nan 8.270 nan 0.000 0.531 70 H N 0.955 120.030 119.070 0.007 0.000 2.546 70 H HA 0.791 5.347 4.556 -0.000 0.000 0.365 70 H C 0.889 176.220 175.328 0.006 0.000 1.220 70 H CA -0.013 56.038 56.048 0.006 0.000 1.386 70 H CB 0.616 30.381 29.762 0.006 0.000 1.510 70 H HN 1.101 nan 8.280 nan 0.000 0.591 71 G N 0.687 109.621 108.800 0.223 0.000 2.698 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.233 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.233 71 G C 0.344 175.291 174.900 0.078 0.000 1.352 71 G CA 0.147 45.333 45.100 0.144 0.000 0.879 71 G HN 0.787 nan 8.290 nan 0.000 0.567 72 Q N -0.156 119.680 119.800 0.059 0.000 2.515 72 Q HA 0.079 4.419 4.340 -0.000 0.000 0.212 72 Q C 1.273 177.289 176.000 0.027 0.000 0.970 72 Q CA 0.565 56.389 55.803 0.035 0.000 0.941 72 Q CB 0.149 28.904 28.738 0.028 0.000 0.998 72 Q HN 0.303 nan 8.270 nan 0.000 0.518 73 R N 0.193 120.712 120.500 0.031 0.000 2.787 73 R HA 0.550 4.890 4.340 -0.000 0.000 0.271 73 R C -0.661 175.624 176.300 -0.024 0.000 0.993 73 R CA -0.781 55.323 56.100 0.007 0.000 0.993 73 R CB 1.537 31.844 30.300 0.012 0.000 1.155 73 R HN -0.014 nan 8.270 nan 0.000 0.486 74 I N -1.446 119.103 120.570 -0.035 0.000 3.457 74 I HA 0.704 4.874 4.170 -0.000 0.000 0.307 74 I C -0.861 175.221 176.117 -0.058 0.000 1.138 74 I CA -0.674 60.594 61.300 -0.054 0.000 0.974 74 I CB 2.514 40.497 38.000 -0.028 0.000 1.324 74 I HN 0.650 nan 8.210 nan 0.000 0.485 75 G N 1.997 110.764 108.800 -0.056 0.000 2.761 75 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 75 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 75 G C -1.864 173.020 174.900 -0.026 0.000 1.416 75 G CA -0.695 44.379 45.100 -0.044 0.000 1.105 75 G HN 0.610 nan 8.290 nan 0.000 0.565 76 R N 1.260 121.754 120.500 -0.011 0.000 2.668 76 R HA 0.633 4.973 4.340 -0.000 0.000 0.279 76 R C 0.587 176.894 176.300 0.011 0.000 0.976 76 R CA -0.782 55.320 56.100 0.003 0.000 0.978 76 R CB 1.494 31.799 30.300 0.008 0.000 1.133 76 R HN 0.594 nan 8.270 nan 0.000 0.484 77 R N 0.280 120.795 120.500 0.026 0.000 2.696 77 R HA 0.339 4.679 4.340 -0.000 0.000 0.218 77 R C -0.214 176.119 176.300 0.054 0.000 1.202 77 R CA -0.426 55.696 56.100 0.037 0.000 1.043 77 R CB 0.421 30.754 30.300 0.055 0.000 1.292 77 R HN 0.505 nan 8.270 nan 0.000 0.521 78 S N -0.135 115.614 115.700 0.081 0.000 2.600 78 S HA 0.277 4.747 4.470 -0.000 0.000 0.300 78 S C -1.183 173.537 174.600 0.200 0.000 1.087 78 S CA -0.899 57.363 58.200 0.104 0.000 0.965 78 S CB 1.612 64.859 63.200 0.079 0.000 1.089 78 S HN 0.330 nan 8.310 nan 0.000 0.496 79 D N 2.157 122.659 120.400 0.170 0.000 2.225 79 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 79 D C -0.611 175.859 176.300 0.282 0.000 1.052 79 D CA -0.133 53.971 54.000 0.174 0.000 0.909 79 D CB 0.981 41.813 40.800 0.053 0.000 1.186 79 D HN 0.554 nan 8.370 nan 0.000 0.431 80 W N 0.173 121.463 121.300 -0.017 0.000 3.167 80 W HA 0.465 5.125 4.660 -0.000 0.000 0.324 80 W C -0.815 175.691 176.519 -0.022 0.000 1.230 80 W CA -0.986 56.348 57.345 -0.018 0.000 1.184 80 W CB 0.531 29.976 29.460 -0.025 0.000 1.414 80 W HN 0.145 nan 8.180 nan 0.000 0.551 81 K N 1.516 121.972 120.400 0.093 0.000 2.127 81 K HA 0.448 4.768 4.320 -0.000 0.000 0.240 81 K C -0.821 175.761 176.600 -0.029 0.000 1.024 81 K CA -0.422 55.839 56.287 -0.043 0.000 0.918 81 K CB 1.220 33.740 32.500 0.034 0.000 1.108 81 K HN 0.471 nan 8.250 nan 0.000 0.485 82 K N 0.036 120.405 120.400 -0.052 0.000 2.422 82 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 82 K C -0.297 176.399 176.600 0.159 0.000 0.933 82 K CA -0.484 55.835 56.287 0.052 0.000 0.798 82 K CB 1.793 34.292 32.500 -0.002 0.000 1.238 82 K HN 0.651 nan 8.250 nan 0.000 0.428 83 A N 2.529 125.456 122.820 0.179 0.000 1.861 83 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 83 A C -0.399 177.324 177.584 0.231 0.000 1.322 83 A CA 1.023 53.143 52.037 0.138 0.000 0.601 83 A CB -0.785 18.246 19.000 0.051 0.000 0.966 83 A HN 0.880 nan 8.150 nan 0.000 0.471 84 Y N -1.746 118.560 120.300 0.009 0.000 3.018 84 Y HA -0.177 4.373 4.550 -0.000 0.000 0.181 84 Y C 1.184 177.076 175.900 -0.012 0.000 1.542 84 Y CA 0.052 58.151 58.100 -0.002 0.000 0.975 84 Y CB -2.261 36.194 38.460 -0.008 0.000 1.379 84 Y HN 0.100 nan 8.280 nan 0.000 0.423 85 V N -0.739 119.204 119.914 0.048 0.000 2.270 85 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 85 V C 1.304 177.411 176.094 0.022 0.000 1.043 85 V CA 1.642 63.954 62.300 0.020 0.000 1.014 85 V CB -0.701 31.098 31.823 -0.040 0.000 0.645 85 V HN 1.147 nan 8.190 nan 0.000 0.447 86 T N -0.583 113.974 114.554 0.005 0.000 0.709 86 T HA -0.180 4.170 4.350 -0.000 0.000 0.756 86 T C -1.017 173.682 174.700 -0.002 0.000 0.989 86 T CA 0.181 62.286 62.100 0.009 0.000 3.990 86 T CB -2.046 66.841 68.868 0.031 0.000 2.255 86 T HN 0.381 nan 8.240 nan 0.000 0.391 87 L N 3.903 125.120 121.223 -0.011 0.000 2.334 87 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 87 L C 1.753 178.622 176.870 -0.001 0.000 1.014 87 L CA -1.542 53.292 54.840 -0.008 0.000 0.815 87 L CB 1.174 43.221 42.059 -0.019 0.000 1.268 87 L HN 0.475 nan 8.230 nan 0.000 0.428 88 K N 1.389 121.792 120.400 0.004 0.000 1.981 88 K HA -0.115 4.205 4.320 -0.000 0.000 0.227 88 K C 0.857 177.459 176.600 0.004 0.000 1.030 88 K CA 1.669 57.959 56.287 0.006 0.000 1.042 88 K CB 0.131 32.636 32.500 0.008 0.000 0.749 88 K HN 0.614 nan 8.250 nan 0.000 0.445 89 E N -1.557 118.646 120.200 0.005 0.000 2.641 89 E HA 0.136 4.486 4.350 -0.000 0.000 0.224 89 E C 1.402 178.005 176.600 0.006 0.000 0.951 89 E CA 0.167 56.570 56.400 0.005 0.000 1.102 89 E CB 0.650 30.353 29.700 0.006 0.000 1.091 89 E HN 0.482 nan 8.360 nan 0.000 0.507 90 G N 1.309 110.114 108.800 0.008 0.000 2.625 90 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.214 90 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.214 90 G C 0.741 175.646 174.900 0.008 0.000 1.132 90 G CA -0.058 45.049 45.100 0.012 0.000 0.782 90 G HN 0.140 nan 8.290 nan 0.000 0.538 91 Q N 0.571 120.371 119.800 -0.000 0.000 2.442 91 Q HA 0.086 4.426 4.340 -0.000 0.000 0.244 91 Q C 0.346 176.345 176.000 -0.002 0.000 1.302 91 Q CA 0.174 55.973 55.803 -0.007 0.000 0.889 91 Q CB -0.239 28.492 28.738 -0.012 0.000 1.578 91 Q HN 0.605 nan 8.270 nan 0.000 0.526 92 N N 0.349 119.052 118.700 0.004 0.000 2.503 92 N HA 0.108 4.848 4.740 -0.000 0.000 0.210 92 N C -0.121 175.395 175.510 0.009 0.000 1.077 92 N CA -0.194 52.861 53.050 0.008 0.000 0.855 92 N CB 0.711 39.207 38.487 0.014 0.000 1.323 92 N HN 0.199 nan 8.380 nan 0.000 0.452 93 L N 0.000 121.231 121.223 0.013 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.850 54.840 0.017 0.000 0.813 93 L CB 0.000 42.085 42.059 0.043 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502