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 2h3r_1_D DATA FIRST_RESID 7 DATA SEQUENCE DKTYEEXVKE VERLKLENKT LKQKVKSSXX XXXXXSILTA AKRESIIVSS DATA SEQUENCE SRALGAVAXR KIEAKVRSRA AKAVTEQELT SLLQSLTLRV DVSXE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.355 176.300 0.092 0.000 2.045 7 D CA 0.000 54.025 54.000 0.042 0.000 0.868 7 D CB 0.000 40.808 40.800 0.013 0.000 0.688 8 K N 0.636 121.080 120.400 0.072 0.000 2.202 8 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 8 K C 1.974 178.615 176.600 0.069 0.000 1.051 8 K CA 1.594 57.919 56.287 0.063 0.000 0.977 8 K CB -0.385 32.138 32.500 0.038 0.000 0.792 8 K HN 0.421 nan 8.250 nan 0.000 0.469 9 T N -1.655 112.945 114.554 0.076 0.000 3.113 9 T HA -0.055 4.295 4.350 -0.000 0.000 0.256 9 T C 1.679 176.430 174.700 0.086 0.000 1.131 9 T CA 0.373 62.510 62.100 0.061 0.000 1.074 9 T CB -0.166 68.733 68.868 0.051 0.000 0.944 9 T HN 0.158 nan 8.240 nan 0.000 0.516 10 Y N 0.824 121.124 120.300 -0.000 0.000 2.441 10 Y HA 0.387 4.937 4.550 -0.000 0.000 0.288 10 Y C 2.289 178.189 175.900 -0.000 0.000 1.118 10 Y CA 0.606 58.706 58.100 -0.000 0.000 1.215 10 Y CB 0.138 38.598 38.460 -0.000 0.000 1.118 10 Y HN 0.214 nan 8.280 nan 0.000 0.547 11 E N 0.641 120.958 120.200 0.195 0.000 2.153 11 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 11 E C 0.809 177.402 176.600 -0.012 0.000 0.988 11 E CA 0.777 57.240 56.400 0.105 0.000 0.811 11 E CB -0.032 29.729 29.700 0.102 0.000 0.746 11 E HN 0.383 nan 8.360 nan 0.000 0.466 15 K N 0.933 121.286 120.400 -0.078 0.000 2.002 15 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 15 K C 1.908 178.479 176.600 -0.048 0.000 1.048 15 K CA 2.219 58.477 56.287 -0.048 0.000 0.930 15 K CB -0.038 32.442 32.500 -0.034 0.000 0.714 15 K HN 0.484 nan 8.250 nan 0.000 0.438 16 E N 1.066 121.233 120.200 -0.056 0.000 2.070 16 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 16 E C 1.850 178.421 176.600 -0.048 0.000 1.004 16 E CA 1.233 57.604 56.400 -0.048 0.000 0.805 16 E CB -0.148 29.520 29.700 -0.052 0.000 0.744 16 E HN 0.018 nan 8.360 nan 0.000 0.451 17 V N 0.996 120.872 119.914 -0.064 0.000 2.453 17 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 17 V C 2.161 178.232 176.094 -0.039 0.000 1.068 17 V CA 2.407 64.674 62.300 -0.055 0.000 1.070 17 V CB -0.721 31.059 31.823 -0.071 0.000 0.664 17 V HN 0.540 nan 8.190 nan 0.000 0.461 18 E N -0.687 119.491 120.200 -0.037 0.000 2.340 18 E HA -0.026 4.324 4.350 -0.000 0.000 0.198 18 E C 2.211 178.798 176.600 -0.021 0.000 0.961 18 E CA -0.095 56.289 56.400 -0.026 0.000 0.905 18 E CB -0.305 29.381 29.700 -0.023 0.000 0.884 18 E HN 0.412 nan 8.360 nan 0.000 0.491 19 R N 0.818 121.305 120.500 -0.022 0.000 2.127 19 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 19 R C 2.287 178.578 176.300 -0.016 0.000 1.134 19 R CA 1.468 57.558 56.100 -0.017 0.000 0.975 19 R CB -0.357 29.933 30.300 -0.018 0.000 0.865 19 R HN 0.263 nan 8.270 nan 0.000 0.447 20 L N 1.101 122.312 121.223 -0.019 0.000 2.023 20 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 20 L C 2.375 179.236 176.870 -0.014 0.000 1.073 20 L CA 1.389 56.219 54.840 -0.017 0.000 0.745 20 L CB -0.401 41.646 42.059 -0.020 0.000 0.900 20 L HN 0.215 nan 8.230 nan 0.000 0.435 21 K N -0.341 120.050 120.400 -0.015 0.000 2.504 21 K HA -0.120 4.200 4.320 -0.000 0.000 0.195 21 K C 1.855 178.448 176.600 -0.010 0.000 1.036 21 K CA 0.684 56.964 56.287 -0.012 0.000 0.984 21 K CB 0.051 32.543 32.500 -0.013 0.000 0.788 21 K HN 0.115 nan 8.250 nan 0.000 0.488 22 L N 2.555 123.772 121.223 -0.011 0.000 2.071 22 L HA -0.046 4.294 4.340 -0.000 0.000 0.201 22 L C 2.399 179.264 176.870 -0.008 0.000 1.076 22 L CA 1.866 56.700 54.840 -0.009 0.000 0.755 22 L CB -0.393 41.660 42.059 -0.010 0.000 0.915 22 L HN 0.428 nan 8.230 nan 0.000 0.445 23 E N -1.850 118.345 120.200 -0.008 0.000 2.347 23 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 23 E C 1.439 178.034 176.600 -0.007 0.000 1.008 23 E CA 0.848 57.243 56.400 -0.007 0.000 0.852 23 E CB -0.280 29.415 29.700 -0.007 0.000 0.783 23 E HN 0.389 nan 8.360 nan 0.000 0.505 24 N N 1.145 119.840 118.700 -0.008 0.000 2.331 24 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 24 N C 1.216 176.723 175.510 -0.006 0.000 1.019 24 N CA 0.997 54.042 53.050 -0.007 0.000 0.881 24 N CB 0.047 38.529 38.487 -0.008 0.000 0.972 24 N HN 0.289 nan 8.380 nan 0.000 0.435 25 K N -0.409 119.988 120.400 -0.006 0.000 2.186 25 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 25 K C 1.671 178.269 176.600 -0.004 0.000 1.052 25 K CA 0.830 57.114 56.287 -0.005 0.000 0.965 25 K CB 0.125 32.622 32.500 -0.005 0.000 0.746 25 K HN 0.072 nan 8.250 nan 0.000 0.457 26 T N 1.823 116.375 114.554 -0.005 0.000 2.857 26 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 26 T C 1.788 176.486 174.700 -0.004 0.000 1.048 26 T CA 0.814 62.912 62.100 -0.004 0.000 1.139 26 T CB -0.036 68.829 68.868 -0.004 0.000 0.874 26 T HN 0.087 nan 8.240 nan 0.000 0.455 27 L N 0.409 121.629 121.223 -0.004 0.000 2.093 27 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 27 L C 2.615 179.483 176.870 -0.003 0.000 1.085 27 L CA 1.257 56.095 54.840 -0.004 0.000 0.755 27 L CB -0.365 41.691 42.059 -0.004 0.000 0.904 27 L HN 0.203 nan 8.230 nan 0.000 0.435 28 K N -0.434 119.963 120.400 -0.004 0.000 2.097 28 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 28 K C 2.131 178.729 176.600 -0.003 0.000 1.050 28 K CA 1.131 57.416 56.287 -0.003 0.000 0.938 28 K CB -0.052 32.446 32.500 -0.003 0.000 0.718 28 K HN 0.413 nan 8.250 nan 0.000 0.442 29 Q N 0.940 120.739 119.800 -0.003 0.000 1.967 29 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 29 Q C 2.053 178.051 176.000 -0.002 0.000 0.985 29 Q CA 1.497 57.298 55.803 -0.002 0.000 0.839 29 Q CB -0.179 28.557 28.738 -0.002 0.000 0.906 29 Q HN 0.222 nan 8.270 nan 0.000 0.423 30 K N 0.303 120.701 120.400 -0.002 0.000 2.059 30 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 30 K C 2.131 178.729 176.600 -0.002 0.000 1.050 30 K CA 1.730 58.015 56.287 -0.002 0.000 0.927 30 K CB -0.401 32.098 32.500 -0.002 0.000 0.714 30 K HN 0.019 nan 8.250 nan 0.000 0.447 31 V N 1.662 121.575 119.914 -0.002 0.000 2.392 31 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 31 V C 1.569 177.662 176.094 -0.002 0.000 1.059 31 V CA 1.646 63.944 62.300 -0.002 0.000 1.051 31 V CB -0.362 31.460 31.823 -0.002 0.000 0.658 31 V HN 0.288 nan 8.190 nan 0.000 0.455 32 K N 0.348 120.747 120.400 -0.002 0.000 2.743 32 K HA 0.081 4.401 4.320 -0.000 0.000 0.219 32 K C 0.304 176.903 176.600 -0.001 0.000 1.003 32 K CA 0.068 56.354 56.287 -0.002 0.000 1.156 32 K CB -0.092 32.407 32.500 -0.002 0.000 0.932 32 K HN 0.357 nan 8.250 nan 0.000 0.490 33 S N 0.321 116.020 115.700 -0.001 0.000 2.204 33 S HA 0.267 4.737 4.470 -0.000 0.000 0.178 33 S C -1.054 173.545 174.600 -0.001 0.000 1.493 33 S CA -0.502 57.697 58.200 -0.001 0.000 1.266 33 S CB 0.834 64.033 63.200 -0.001 0.000 1.232 33 S HN 0.175 nan 8.310 nan 0.000 0.406 43 I N 2.586 123.155 120.570 -0.001 0.000 2.710 43 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 43 I C 0.122 176.239 176.117 -0.002 0.000 1.181 43 I CA 0.040 61.339 61.300 -0.002 0.000 1.430 43 I CB 0.034 38.032 38.000 -0.002 0.000 1.367 43 I HN 0.475 nan 8.210 nan 0.000 0.577 44 L N 5.662 126.884 121.223 -0.002 0.000 2.379 44 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 44 L C 0.530 177.399 176.870 -0.002 0.000 1.084 44 L CA 0.070 54.909 54.840 -0.002 0.000 0.802 44 L CB 1.289 43.347 42.059 -0.002 0.000 1.175 44 L HN 0.871 nan 8.230 nan 0.000 0.448 45 T N -1.090 113.463 114.554 -0.002 0.000 2.942 45 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 45 T C 0.909 175.608 174.700 -0.002 0.000 1.044 45 T CA -0.203 61.896 62.100 -0.002 0.000 1.023 45 T CB 1.376 70.243 68.868 -0.001 0.000 1.123 45 T HN 0.581 nan 8.240 nan 0.000 0.512 46 A N 1.018 123.837 122.820 -0.002 0.000 1.908 46 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 46 A C 2.566 180.149 177.584 -0.001 0.000 1.181 46 A CA 2.118 54.154 52.037 -0.002 0.000 0.627 46 A CB -1.555 17.444 19.000 -0.002 0.000 0.818 46 A HN 1.305 nan 8.150 nan 0.000 0.445 47 A N -0.508 122.312 122.820 -0.001 0.000 1.877 47 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 47 A C 2.095 179.679 177.584 -0.000 0.000 1.186 47 A CA 2.341 54.378 52.037 -0.000 0.000 0.620 47 A CB -0.409 18.591 19.000 -0.000 0.000 0.822 47 A HN 0.423 nan 8.150 nan 0.000 0.443 48 K N -0.043 120.357 120.400 -0.000 0.000 2.057 48 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 48 K C 2.173 178.773 176.600 -0.000 0.000 1.050 48 K CA 1.684 57.971 56.287 -0.000 0.000 0.935 48 K CB -0.326 32.174 32.500 -0.001 0.000 0.715 48 K HN 0.454 nan 8.250 nan 0.000 0.439 49 R N 0.363 120.862 120.500 -0.001 0.000 2.082 49 R HA -0.177 4.163 4.340 -0.000 0.000 0.228 49 R C 2.066 178.366 176.300 -0.000 0.000 1.140 49 R CA 2.096 58.196 56.100 -0.001 0.000 0.920 49 R CB -0.534 29.766 30.300 -0.001 0.000 0.828 49 R HN 0.163 nan 8.270 nan 0.000 0.430 50 E N 0.071 120.271 120.200 -0.000 0.000 2.136 50 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 50 E C 1.857 178.458 176.600 0.001 0.000 1.019 50 E CA 2.105 58.505 56.400 0.000 0.000 0.819 50 E CB -0.333 29.368 29.700 0.001 0.000 0.739 50 E HN 0.322 nan 8.360 nan 0.000 0.458 51 S N -1.219 114.481 115.700 0.000 0.000 2.357 51 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 51 S C 1.838 176.438 174.600 0.000 0.000 1.031 51 S CA 1.042 59.242 58.200 0.001 0.000 0.982 51 S CB -0.205 62.996 63.200 0.000 0.000 0.853 51 S HN 0.291 nan 8.310 nan 0.000 0.458 52 I N 1.389 121.959 120.570 0.000 0.000 2.252 52 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 52 I C 2.190 178.307 176.117 0.000 0.000 1.102 52 I CA 1.094 62.394 61.300 0.000 0.000 1.385 52 I CB -1.288 36.712 38.000 -0.000 0.000 1.064 52 I HN 0.316 nan 8.210 nan 0.000 0.414 53 I N 0.303 120.874 120.570 0.000 0.000 2.202 53 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 53 I C 2.464 178.582 176.117 0.001 0.000 1.091 53 I CA 0.990 62.291 61.300 0.001 0.000 1.368 53 I CB -0.556 37.444 38.000 0.000 0.000 1.058 53 I HN -0.088 nan 8.210 nan 0.000 0.410 54 V N -0.468 119.447 119.914 0.001 0.000 2.867 54 V HA -0.238 3.882 4.120 -0.000 0.000 0.260 54 V C 2.489 178.584 176.094 0.001 0.000 1.099 54 V CA 1.887 64.188 62.300 0.001 0.000 1.122 54 V CB -0.702 31.122 31.823 0.002 0.000 0.708 54 V HN 0.484 nan 8.190 nan 0.000 0.490 55 S N -0.340 115.360 115.700 0.001 0.000 2.371 55 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 55 S C 2.230 176.831 174.600 0.001 0.000 1.036 55 S CA 1.570 59.770 58.200 0.001 0.000 0.965 55 S CB -0.096 63.104 63.200 0.001 0.000 0.845 55 S HN 0.610 nan 8.310 nan 0.000 0.475 56 S N 1.271 116.971 115.700 0.001 0.000 2.383 56 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 56 S C 2.134 176.734 174.600 0.001 0.000 1.026 56 S CA 1.240 59.441 58.200 0.001 0.000 0.981 56 S CB -0.486 62.714 63.200 0.001 0.000 0.818 56 S HN 0.530 nan 8.310 nan 0.000 0.472 57 S N 1.445 117.145 115.700 0.001 0.000 2.368 57 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 57 S C 1.904 176.505 174.600 0.001 0.000 1.030 57 S CA 0.931 59.132 58.200 0.001 0.000 0.999 57 S CB -0.170 63.030 63.200 0.001 0.000 0.844 57 S HN 0.432 nan 8.310 nan 0.000 0.459 58 R N 0.790 121.291 120.500 0.001 0.000 2.189 58 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 58 R C 2.381 178.682 176.300 0.001 0.000 1.092 58 R CA 0.928 57.029 56.100 0.001 0.000 0.989 58 R CB -0.299 30.002 30.300 0.001 0.000 0.876 58 R HN 0.386 nan 8.270 nan 0.000 0.457 59 A N 1.278 124.099 122.820 0.001 0.000 1.840 59 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 59 A C 2.116 179.700 177.584 0.001 0.000 1.198 59 A CA 0.796 52.834 52.037 0.001 0.000 0.608 59 A CB -0.508 18.492 19.000 0.001 0.000 0.839 59 A HN 0.141 nan 8.150 nan 0.000 0.443 60 L N -0.245 120.979 121.223 0.001 0.000 2.081 60 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 60 L C 2.796 179.667 176.870 0.001 0.000 1.080 60 L CA 1.116 55.956 54.840 0.001 0.000 0.754 60 L CB -0.819 41.241 42.059 0.001 0.000 0.893 60 L HN 0.519 nan 8.230 nan 0.000 0.433 61 G N -0.426 108.374 108.800 0.001 0.000 2.446 61 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 61 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 61 G C 1.777 176.677 174.900 0.001 0.000 1.168 61 G CA 0.868 45.968 45.100 0.001 0.000 0.771 61 G HN 0.481 nan 8.290 nan 0.000 0.551 62 A N -0.018 122.803 122.820 0.001 0.000 1.908 62 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 62 A C 2.627 180.212 177.584 0.001 0.000 1.181 62 A CA 1.969 54.007 52.037 0.001 0.000 0.627 62 A CB -0.713 18.288 19.000 0.001 0.000 0.818 62 A HN 0.284 nan 8.150 nan 0.000 0.445 63 V N -0.035 119.879 119.914 0.001 0.000 2.295 63 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 63 V C 2.050 178.145 176.094 0.001 0.000 1.049 63 V CA 1.051 63.351 62.300 0.001 0.000 1.024 63 V CB -1.408 30.416 31.823 0.001 0.000 0.648 63 V HN 0.692 nan 8.190 nan 0.000 0.447 67 K N 1.083 121.483 120.400 0.001 0.000 2.076 67 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 67 K C 1.911 178.512 176.600 0.001 0.000 1.051 67 K CA 1.468 57.755 56.287 0.001 0.000 0.949 67 K CB 0.070 32.571 32.500 0.001 0.000 0.726 67 K HN 0.176 nan 8.250 nan 0.000 0.443 68 I N 1.680 122.250 120.570 0.001 0.000 2.113 68 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 68 I C 2.618 178.735 176.117 0.001 0.000 1.064 68 I CA 1.688 62.989 61.300 0.001 0.000 1.320 68 I CB -0.559 37.441 38.000 0.001 0.000 1.028 68 I HN 0.372 nan 8.210 nan 0.000 0.406 69 E N 1.124 121.324 120.200 0.001 0.000 2.219 69 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 69 E C 2.134 178.734 176.600 0.001 0.000 0.998 69 E CA 1.424 57.824 56.400 0.001 0.000 0.818 69 E CB 0.048 29.748 29.700 0.001 0.000 0.741 69 E HN 0.526 nan 8.360 nan 0.000 0.477 70 A N 1.116 123.936 122.820 0.001 0.000 1.874 70 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 70 A C 1.978 179.562 177.584 0.000 0.000 1.189 70 A CA 1.317 53.354 52.037 0.000 0.000 0.615 70 A CB -0.194 18.806 19.000 0.000 0.000 0.830 70 A HN 0.130 nan 8.150 nan 0.000 0.443 71 K N -0.332 120.068 120.400 0.001 0.000 2.439 71 K HA 0.063 4.383 4.320 -0.000 0.000 0.197 71 K C 1.517 178.117 176.600 0.001 0.000 1.041 71 K CA 0.783 57.070 56.287 0.001 0.000 0.970 71 K CB -0.008 32.492 32.500 0.001 0.000 0.773 71 K HN 0.322 nan 8.250 nan 0.000 0.479 72 V N 0.600 120.514 119.914 0.001 0.000 2.374 72 V HA -0.103 4.017 4.120 -0.000 0.000 0.241 72 V C 2.232 178.326 176.094 0.000 0.000 1.034 72 V CA 1.117 63.418 62.300 0.001 0.000 1.037 72 V CB -0.273 31.550 31.823 0.001 0.000 0.682 72 V HN 0.233 nan 8.190 nan 0.000 0.463 73 R N 0.160 120.660 120.500 0.000 0.000 2.159 73 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 73 R C 2.456 178.756 176.300 0.000 0.000 1.131 73 R CA 1.852 57.952 56.100 0.000 0.000 0.982 73 R CB -0.300 30.001 30.300 0.000 0.000 0.868 73 R HN 0.491 nan 8.270 nan 0.000 0.453 74 S N -0.131 115.569 115.700 0.000 0.000 2.377 74 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 74 S C 1.803 176.404 174.600 0.000 0.000 1.030 74 S CA 0.597 58.797 58.200 0.000 0.000 0.970 74 S CB 0.009 63.210 63.200 0.000 0.000 0.830 74 S HN 0.421 nan 8.310 nan 0.000 0.473 75 R N 0.457 120.958 120.500 0.000 0.000 2.200 75 R HA 0.236 4.576 4.340 -0.000 0.000 0.208 75 R C 2.367 178.667 176.300 0.000 0.000 1.033 75 R CA 0.794 56.894 56.100 0.000 0.000 1.000 75 R CB -0.313 29.987 30.300 0.000 0.000 0.906 75 R HN 0.473 nan 8.270 nan 0.000 0.462 76 A N 1.261 124.081 122.820 0.000 0.000 2.066 76 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 76 A C 2.273 179.857 177.584 0.000 0.000 1.157 76 A CA 1.189 53.227 52.037 0.000 0.000 0.670 76 A CB -0.230 18.770 19.000 0.000 0.000 0.804 76 A HN 0.311 nan 8.150 nan 0.000 0.453 77 A N 0.306 123.127 122.820 0.000 0.000 2.019 77 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 77 A C 1.997 179.581 177.584 0.000 0.000 1.164 77 A CA 2.166 54.203 52.037 0.000 0.000 0.644 77 A CB -0.357 18.643 19.000 0.000 0.000 0.805 77 A HN 0.501 nan 8.150 nan 0.000 0.449 78 K N 0.563 120.963 120.400 0.000 0.000 2.026 78 K HA 0.077 4.397 4.320 -0.000 0.000 0.208 78 K C 0.961 177.561 176.600 0.000 0.000 1.048 78 K CA 1.220 57.507 56.287 0.000 0.000 0.929 78 K CB -0.564 31.937 32.500 0.000 0.000 0.713 78 K HN 0.390 nan 8.250 nan 0.000 0.439 79 A N -0.359 122.462 122.820 0.000 0.000 2.332 79 A HA 0.393 4.713 4.320 -0.000 0.000 0.258 79 A C 0.595 178.180 177.584 0.000 0.000 1.087 79 A CA -0.234 51.804 52.037 0.000 0.000 0.802 79 A CB 1.232 20.232 19.000 0.000 0.000 1.042 79 A HN 0.112 nan 8.150 nan 0.000 0.489 80 V N -0.019 119.895 119.914 0.000 0.000 3.221 80 V HA 0.069 4.189 4.120 -0.000 0.000 0.254 80 V C 1.001 177.095 176.094 0.000 0.000 1.586 80 V CA 1.263 63.563 62.300 0.000 0.000 1.074 80 V CB 0.131 31.954 31.823 0.000 0.000 0.912 80 V HN 1.109 nan 8.190 nan 0.000 0.426 81 T N -2.681 111.873 114.554 0.000 0.000 2.922 81 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 81 T C 0.850 175.550 174.700 0.000 0.000 1.005 81 T CA -0.293 61.807 62.100 0.000 0.000 0.982 81 T CB 1.924 70.792 68.868 0.000 0.000 1.158 81 T HN 0.172 nan 8.240 nan 0.000 0.566 82 E N 0.086 120.287 120.200 0.000 0.000 2.085 82 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 82 E C 2.265 178.865 176.600 0.000 0.000 0.994 82 E CA 1.454 57.854 56.400 0.000 0.000 0.801 82 E CB -0.082 29.618 29.700 0.000 0.000 0.743 82 E HN 0.638 nan 8.360 nan 0.000 0.453 83 Q N 0.274 120.074 119.800 0.000 0.000 2.123 83 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 83 Q C 1.999 177.999 176.000 0.000 0.000 0.966 83 Q CA 0.898 56.701 55.803 0.000 0.000 0.845 83 Q CB 0.100 28.838 28.738 0.000 0.000 0.907 83 Q HN 0.327 nan 8.270 nan 0.000 0.439 84 E N 0.523 120.723 120.200 0.000 0.000 2.051 84 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 84 E C 1.959 178.560 176.600 0.000 0.000 0.991 84 E CA 0.779 57.179 56.400 0.000 0.000 0.799 84 E CB -0.078 29.622 29.700 0.000 0.000 0.748 84 E HN 0.136 nan 8.360 nan 0.000 0.449 85 L N 1.103 122.327 121.223 0.000 0.000 2.017 85 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 85 L C 2.317 179.187 176.870 0.000 0.000 1.073 85 L CA 1.901 56.742 54.840 0.000 0.000 0.745 85 L CB -0.707 41.352 42.059 0.000 0.000 0.894 85 L HN 0.058 nan 8.230 nan 0.000 0.432 86 T N -1.678 112.876 114.554 0.000 0.000 2.708 86 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 86 T C 2.104 176.804 174.700 0.000 0.000 1.037 86 T CA 1.606 63.706 62.100 0.000 0.000 1.146 86 T CB -0.298 68.570 68.868 0.000 0.000 0.865 86 T HN 0.438 nan 8.240 nan 0.000 0.435 87 S N 0.590 116.291 115.700 0.000 0.000 2.356 87 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 87 S C 2.022 176.622 174.600 0.000 0.000 1.032 87 S CA 1.078 59.279 58.200 0.000 0.000 1.005 87 S CB -0.502 62.698 63.200 0.000 0.000 0.867 87 S HN 0.464 nan 8.310 nan 0.000 0.449 88 L N 0.879 122.102 121.223 0.000 0.000 2.046 88 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 88 L C 1.648 178.518 176.870 0.000 0.000 1.077 88 L CA 1.403 56.243 54.840 0.000 0.000 0.747 88 L CB -0.197 41.863 42.059 0.000 0.000 0.896 88 L HN 0.348 nan 8.230 nan 0.000 0.432 89 L N -0.228 120.996 121.223 0.000 0.000 2.675 89 L HA -0.065 4.275 4.340 -0.000 0.000 0.239 89 L C 2.113 178.983 176.870 0.000 0.000 1.151 89 L CA 0.153 54.993 54.840 0.000 0.000 0.905 89 L CB -0.371 41.688 42.059 0.000 0.000 1.057 89 L HN 0.492 nan 8.230 nan 0.000 0.435 90 Q N 0.793 120.594 119.800 0.000 0.000 2.137 90 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 90 Q C 1.058 177.059 176.000 0.000 0.000 0.960 90 Q CA 1.564 57.367 55.803 0.000 0.000 0.847 90 Q CB 0.380 29.118 28.738 0.000 0.000 0.915 90 Q HN 0.462 nan 8.270 nan 0.000 0.448 91 S N -0.516 115.184 115.700 0.000 0.000 2.924 91 S HA 0.207 4.677 4.470 -0.000 0.000 0.244 91 S C -0.541 174.059 174.600 0.001 0.000 0.842 91 S CA -0.739 57.461 58.200 0.001 0.000 1.086 91 S CB -0.017 63.183 63.200 0.001 0.000 1.295 91 S HN 0.242 nan 8.310 nan 0.000 0.500 92 L N 3.147 124.371 121.223 0.001 0.000 2.540 92 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 92 L C -0.347 176.523 176.870 0.001 0.000 1.212 92 L CA 1.648 56.488 54.840 0.001 0.000 0.893 92 L CB 0.340 42.399 42.059 0.001 0.000 1.138 92 L HN 0.447 nan 8.230 nan 0.000 0.491 93 T N 6.502 121.056 114.554 0.001 0.000 2.848 93 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 93 T C -0.595 174.106 174.700 0.001 0.000 0.995 93 T CA -0.477 61.623 62.100 0.001 0.000 0.970 93 T CB 1.100 69.968 68.868 0.001 0.000 0.976 93 T HN 0.462 nan 8.240 nan 0.000 0.441 94 L N 1.959 123.182 121.223 0.001 0.000 2.354 94 L HA 0.716 5.056 4.340 -0.000 0.000 0.264 94 L C -0.123 176.748 176.870 0.001 0.000 1.008 94 L CA -1.164 53.677 54.840 0.001 0.000 0.819 94 L CB 2.339 44.398 42.059 0.001 0.000 1.339 94 L HN 0.404 nan 8.230 nan 0.000 0.420 95 R N 1.222 121.723 120.500 0.001 0.000 2.437 95 R HA 0.813 5.153 4.340 -0.000 0.000 0.310 95 R C -1.913 174.388 176.300 0.001 0.000 0.955 95 R CA -0.460 55.641 56.100 0.001 0.000 0.851 95 R CB 1.973 32.273 30.300 0.001 0.000 1.161 95 R HN 0.483 nan 8.270 nan 0.000 0.446 96 V N 3.857 123.772 119.914 0.001 0.000 2.760 96 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 96 V C -1.214 174.880 176.094 0.001 0.000 1.077 96 V CA -0.813 61.487 62.300 0.001 0.000 0.910 96 V CB 2.352 34.175 31.823 0.001 0.000 1.008 96 V HN 0.815 nan 8.190 nan 0.000 0.424 97 D N 3.663 124.063 120.400 0.001 0.000 2.414 97 D HA 0.504 5.144 4.640 -0.000 0.000 0.232 97 D C -0.360 175.940 176.300 0.001 0.000 1.070 97 D CA 0.089 54.090 54.000 0.001 0.000 0.839 97 D CB 2.170 42.970 40.800 0.001 0.000 1.079 97 D HN 0.456 nan 8.370 nan 0.000 0.521 98 V N -0.361 119.553 119.914 0.001 0.000 2.919 98 V HA 0.943 5.063 4.120 -0.000 0.000 0.316 98 V C -0.076 176.018 176.094 0.001 0.000 1.077 98 V CA -0.454 61.846 62.300 0.001 0.000 0.977 98 V CB 2.115 33.938 31.823 0.001 0.000 1.039 98 V HN 0.429 nan 8.190 nan 0.000 0.441 101 E N 0.000 120.200 120.200 0.000 0.000 2.725 101 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 101 E CA 0.000 56.400 56.400 0.000 0.000 0.976 101 E CB 0.000 29.700 29.700 0.000 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440