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 2x9c_1_A DATA FIRST_RESID 19 DATA SEQUENCE GVDNLQTQVT EALDKLAAKP SDPALLAAYQ SKLSEYNLYR NAQSNTAKAF DATA SEQUENCE KDIDAAIIQN FR 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 19 G C 0.000 174.771 174.900 -0.216 0.000 0.946 19 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 20 V N -0.197 119.613 119.914 -0.174 0.000 3.307 20 V HA 0.165 4.290 4.120 0.008 0.000 0.253 20 V C 1.753 177.791 176.094 -0.093 0.000 1.149 20 V CA 2.017 64.148 62.300 -0.282 0.000 1.112 20 V CB 0.719 32.502 31.823 -0.067 0.000 0.777 20 V HN 0.258 nan 8.190 nan 0.000 0.464 21 D N -0.004 120.373 120.400 -0.038 0.000 2.213 21 D HA -0.106 4.539 4.640 0.008 0.000 0.205 21 D C 1.685 177.979 176.300 -0.010 0.000 0.961 21 D CA 0.698 54.700 54.000 0.004 0.000 0.853 21 D CB 0.044 40.848 40.800 0.007 0.000 0.967 21 D HN 0.468 nan 8.370 nan 0.000 0.496 22 N N 0.715 119.393 118.700 -0.037 0.000 2.166 22 N HA -0.144 4.601 4.740 0.008 0.000 0.186 22 N C 1.924 177.415 175.510 -0.032 0.000 1.019 22 N CA 0.405 53.435 53.050 -0.034 0.000 0.856 22 N CB -0.125 38.336 38.487 -0.043 0.000 0.993 22 N HN 0.217 nan 8.380 nan 0.000 0.426 23 L N 1.901 123.097 121.223 -0.045 0.000 2.005 23 L HA -0.084 4.262 4.340 0.008 0.000 0.207 23 L C 2.417 179.308 176.870 0.035 0.000 1.072 23 L CA 1.511 56.351 54.840 0.000 0.000 0.744 23 L CB -0.766 41.283 42.059 -0.016 0.000 0.895 23 L HN 0.064 nan 8.230 nan 0.000 0.433 24 Q N -0.887 118.956 119.800 0.072 0.000 2.197 24 Q HA -0.203 4.143 4.340 0.008 0.000 0.207 24 Q C 2.088 178.046 176.000 -0.071 0.000 0.984 24 Q CA 2.144 57.927 55.803 -0.034 0.000 0.869 24 Q CB -0.365 28.407 28.738 0.057 0.000 0.906 24 Q HN 0.534 nan 8.270 nan 0.000 0.426 25 T N 0.785 115.321 114.554 -0.030 0.000 2.698 25 T HA -0.124 4.231 4.350 0.008 0.000 0.260 25 T C 1.809 176.495 174.700 -0.024 0.000 1.044 25 T CA 1.201 63.285 62.100 -0.026 0.000 1.149 25 T CB -0.101 68.757 68.868 -0.016 0.000 0.864 25 T HN 0.367 nan 8.240 nan 0.000 0.419 26 Q N 0.440 120.229 119.800 -0.018 0.000 2.234 26 Q HA -0.068 4.277 4.340 0.008 0.000 0.206 26 Q C 2.371 178.374 176.000 0.005 0.000 0.980 26 Q CA 0.972 56.772 55.803 -0.006 0.000 0.869 26 Q CB -0.310 28.424 28.738 -0.005 0.000 0.912 26 Q HN 0.332 nan 8.270 nan 0.000 0.436 27 V N -0.062 119.836 119.914 -0.026 0.000 2.488 27 V HA -0.181 3.944 4.120 0.008 0.000 0.246 27 V C 2.038 178.168 176.094 0.060 0.000 1.046 27 V CA 1.948 64.245 62.300 -0.005 0.000 1.053 27 V CB -0.489 31.224 31.823 -0.183 0.000 0.679 27 V HN 0.381 nan 8.190 nan 0.000 0.458 28 T N -0.555 113.989 114.554 -0.017 0.000 2.812 28 T HA -0.189 4.166 4.350 0.008 0.000 0.264 28 T C 1.861 176.553 174.700 -0.013 0.000 1.042 28 T CA 1.615 63.702 62.100 -0.022 0.000 1.140 28 T CB -0.113 68.731 68.868 -0.041 0.000 0.870 28 T HN 0.580 nan 8.240 nan 0.000 0.445 29 E N 0.900 121.098 120.200 -0.004 0.000 2.077 29 E HA -0.114 4.241 4.350 0.008 0.000 0.193 29 E C 2.365 178.970 176.600 0.010 0.000 0.989 29 E CA 1.008 57.407 56.400 -0.002 0.000 0.800 29 E CB -0.165 29.535 29.700 0.000 0.000 0.746 29 E HN 0.466 nan 8.360 nan 0.000 0.452 30 A N 0.821 123.671 122.820 0.052 0.000 1.969 30 A HA -0.129 4.197 4.320 0.008 0.000 0.218 30 A C 2.069 179.672 177.584 0.032 0.000 1.169 30 A CA 0.975 53.067 52.037 0.092 0.000 0.635 30 A CB -0.445 18.671 19.000 0.193 0.000 0.810 30 A HN 0.365 nan 8.150 nan 0.000 0.445 31 L N -0.218 120.980 121.223 -0.041 0.000 2.109 31 L HA -0.082 4.263 4.340 0.008 0.000 0.207 31 L C 1.523 178.274 176.870 -0.199 0.000 1.086 31 L CA 2.170 56.815 54.840 -0.325 0.000 0.760 31 L CB -0.497 41.368 42.059 -0.323 0.000 0.910 31 L HN 0.281 nan 8.230 nan 0.000 0.437 32 D N -0.116 120.222 120.400 -0.104 0.000 2.117 32 D HA -0.169 4.476 4.640 0.008 0.000 0.198 32 D C 2.100 178.361 176.300 -0.065 0.000 0.982 32 D CA 1.257 55.211 54.000 -0.077 0.000 0.828 32 D CB -0.011 40.760 40.800 -0.049 0.000 0.967 32 D HN 0.388 nan 8.370 nan 0.000 0.464 33 K N 0.162 120.533 120.400 -0.049 0.000 2.097 33 K HA -0.120 4.205 4.320 0.008 0.000 0.206 33 K C 2.084 178.656 176.600 -0.046 0.000 1.049 33 K CA 0.482 56.748 56.287 -0.034 0.000 0.933 33 K CB -0.111 32.380 32.500 -0.014 0.000 0.717 33 K HN 0.060 nan 8.250 nan 0.000 0.442 34 L N 0.909 122.088 121.223 -0.073 0.000 2.072 34 L HA -0.005 4.340 4.340 0.008 0.000 0.205 34 L C 2.199 179.014 176.870 -0.092 0.000 1.079 34 L CA 1.494 56.283 54.840 -0.084 0.000 0.752 34 L CB -0.523 41.454 42.059 -0.136 0.000 0.906 34 L HN 0.084 nan 8.230 nan 0.000 0.436 35 A N -0.351 122.400 122.820 -0.115 0.000 1.978 35 A HA -0.082 4.243 4.320 0.008 0.000 0.220 35 A C 2.306 179.853 177.584 -0.063 0.000 1.170 35 A CA 1.685 53.664 52.037 -0.096 0.000 0.636 35 A CB -0.971 17.969 19.000 -0.101 0.000 0.810 35 A HN 0.574 nan 8.150 nan 0.000 0.448 36 A N -1.969 120.819 122.820 -0.053 0.000 2.195 36 A HA 0.277 4.602 4.320 0.008 0.000 0.210 36 A C 1.241 178.808 177.584 -0.030 0.000 1.165 36 A CA 1.026 53.040 52.037 -0.037 0.000 0.806 36 A CB -0.005 18.976 19.000 -0.032 0.000 0.847 36 A HN 0.333 nan 8.150 nan 0.000 0.482 37 K N 0.063 120.444 120.400 -0.031 0.000 3.306 37 K HA 0.178 4.503 4.320 0.008 0.000 0.169 37 K C -2.435 174.151 176.600 -0.023 0.000 1.110 37 K CA -0.889 55.385 56.287 -0.022 0.000 0.783 37 K CB 1.134 33.624 32.500 -0.016 0.000 0.958 37 K HN 0.051 nan 8.250 nan 0.000 0.581 38 P HA -0.137 nan 4.420 nan 0.000 0.234 38 P C 0.696 177.988 177.300 -0.014 0.000 1.162 38 P CA 1.009 64.093 63.100 -0.027 0.000 0.759 38 P CB 0.263 31.943 31.700 -0.032 0.000 0.813 39 S N -2.682 113.012 115.700 -0.011 0.000 2.548 39 S HA 0.032 4.508 4.470 0.008 0.000 0.215 39 S C 0.777 175.377 174.600 -0.001 0.000 0.976 39 S CA -0.267 57.930 58.200 -0.005 0.000 0.908 39 S CB -0.546 62.651 63.200 -0.005 0.000 0.781 39 S HN -0.052 nan 8.310 nan 0.000 0.519 40 D N 3.424 123.823 120.400 -0.001 0.000 2.316 40 D HA 0.258 4.903 4.640 0.008 0.000 0.245 40 D C -1.342 174.964 176.300 0.009 0.000 1.171 40 D CA -2.027 51.975 54.000 0.003 0.000 0.856 40 D CB 1.882 42.683 40.800 0.002 0.000 1.090 40 D HN 0.112 nan 8.370 nan 0.000 0.476 41 P HA -0.054 nan 4.420 nan 0.000 0.222 41 P C 0.990 178.303 177.300 0.022 0.000 1.153 41 P CA 0.429 63.539 63.100 0.017 0.000 0.798 41 P CB 0.354 32.062 31.700 0.014 0.000 0.796 42 A N 0.371 123.202 122.820 0.019 0.000 1.969 42 A HA -0.080 4.246 4.320 0.008 0.000 0.218 42 A C 2.359 179.960 177.584 0.029 0.000 1.169 42 A CA 1.095 53.144 52.037 0.021 0.000 0.635 42 A CB -1.428 17.581 19.000 0.015 0.000 0.810 42 A HN 0.145 nan 8.150 nan 0.000 0.445 43 L N -1.233 120.007 121.223 0.028 0.000 2.240 43 L HA -0.037 4.309 4.340 0.008 0.000 0.211 43 L C 2.404 179.315 176.870 0.067 0.000 1.106 43 L CA 0.578 55.440 54.840 0.038 0.000 0.793 43 L CB -0.342 41.727 42.059 0.017 0.000 0.927 43 L HN 0.443 nan 8.230 nan 0.000 0.446 44 L N 0.124 121.383 121.223 0.059 0.000 2.179 44 L HA 0.014 4.359 4.340 0.008 0.000 0.208 44 L C 2.547 179.478 176.870 0.102 0.000 1.096 44 L CA 1.620 56.514 54.840 0.090 0.000 0.779 44 L CB -0.445 41.650 42.059 0.059 0.000 0.922 44 L HN 0.091 nan 8.230 nan 0.000 0.443 45 A N -0.434 122.424 122.820 0.064 0.000 1.929 45 A HA 0.019 4.344 4.320 0.008 0.000 0.216 45 A C 2.424 180.035 177.584 0.045 0.000 1.176 45 A CA 1.391 53.455 52.037 0.045 0.000 0.628 45 A CB -0.992 18.026 19.000 0.030 0.000 0.816 45 A HN 0.518 nan 8.150 nan 0.000 0.444 46 A N -1.485 121.371 122.820 0.060 0.000 1.898 46 A HA -0.076 4.249 4.320 0.008 0.000 0.216 46 A C 2.140 179.769 177.584 0.075 0.000 1.181 46 A CA 1.617 53.688 52.037 0.056 0.000 0.620 46 A CB -0.755 18.279 19.000 0.058 0.000 0.819 46 A HN 0.710 nan 8.150 nan 0.000 0.442 47 Y N 0.521 120.819 120.300 -0.004 0.000 2.242 47 Y HA -0.167 4.387 4.550 0.007 0.000 0.291 47 Y C 2.437 178.337 175.900 -0.001 0.000 1.137 47 Y CA 2.039 60.134 58.100 -0.008 0.000 1.181 47 Y CB -0.424 38.028 38.460 -0.013 0.000 0.989 47 Y HN 0.431 nan 8.280 nan 0.000 0.527 48 Q N -0.955 118.785 119.800 -0.100 0.000 2.050 48 Q HA -0.204 4.141 4.340 0.008 0.000 0.202 48 Q C 2.574 178.471 176.000 -0.171 0.000 0.980 48 Q CA 1.766 57.466 55.803 -0.172 0.000 0.840 48 Q CB -0.386 28.338 28.738 -0.023 0.000 0.898 48 Q HN 0.418 nan 8.270 nan 0.000 0.424 49 S N 0.469 116.115 115.700 -0.091 0.000 2.356 49 S HA -0.153 4.322 4.470 0.008 0.000 0.223 49 S C 1.718 176.274 174.600 -0.072 0.000 1.032 49 S CA 1.311 59.476 58.200 -0.058 0.000 1.005 49 S CB 0.044 63.231 63.200 -0.021 0.000 0.867 49 S HN 0.223 nan 8.310 nan 0.000 0.449 50 K N 0.169 120.508 120.400 -0.102 0.000 2.288 50 K HA 0.045 4.370 4.320 0.008 0.000 0.201 50 K C 1.940 178.470 176.600 -0.116 0.000 1.048 50 K CA 0.676 56.915 56.287 -0.080 0.000 0.956 50 K CB -0.199 32.271 32.500 -0.051 0.000 0.746 50 K HN 0.280 nan 8.250 nan 0.000 0.461 51 L N 1.160 122.209 121.223 -0.290 0.000 2.056 51 L HA -0.142 4.203 4.340 0.008 0.000 0.207 51 L C 2.132 178.979 176.870 -0.039 0.000 1.078 51 L CA 1.801 56.487 54.840 -0.257 0.000 0.749 51 L CB -0.440 41.309 42.059 -0.517 0.000 0.901 51 L HN 0.113 nan 8.230 nan 0.000 0.433 52 S N -1.647 114.019 115.700 -0.056 0.000 2.461 52 S HA -0.137 4.338 4.470 0.008 0.000 0.228 52 S C 1.852 176.473 174.600 0.034 0.000 1.005 52 S CA 0.779 58.978 58.200 -0.001 0.000 0.942 52 S CB -0.410 62.781 63.200 -0.016 0.000 0.776 52 S HN 0.541 nan 8.310 nan 0.000 0.514 53 E N 1.353 121.577 120.200 0.039 0.000 2.072 53 E HA -0.156 4.199 4.350 0.008 0.000 0.191 53 E C 1.760 178.425 176.600 0.109 0.000 0.985 53 E CA 1.210 57.649 56.400 0.065 0.000 0.801 53 E CB -0.771 28.957 29.700 0.047 0.000 0.750 53 E HN 0.650 nan 8.360 nan 0.000 0.452 54 Y N 1.078 121.370 120.300 -0.013 0.000 2.114 54 Y HA -0.192 4.360 4.550 0.003 0.000 0.284 54 Y C 1.837 177.769 175.900 0.053 0.000 1.143 54 Y CA 2.279 60.380 58.100 0.001 0.000 1.135 54 Y CB -0.439 37.999 38.460 -0.036 0.000 0.980 54 Y HN 0.103 nan 8.280 nan 0.000 0.499 55 N N 0.378 119.129 118.700 0.085 0.000 2.120 55 N HA -0.180 4.565 4.740 0.008 0.000 0.188 55 N C 1.990 177.486 175.510 -0.022 0.000 1.024 55 N CA 1.666 54.722 53.050 0.010 0.000 0.852 55 N CB -0.667 37.858 38.487 0.063 0.000 1.003 55 N HN 0.402 nan 8.380 nan 0.000 0.424 56 L N -0.563 120.668 121.223 0.014 0.000 1.989 56 L HA -0.223 4.122 4.340 0.008 0.000 0.211 56 L C 2.232 179.103 176.870 0.002 0.000 1.071 56 L CA 1.345 56.191 54.840 0.010 0.000 0.749 56 L CB -0.571 41.505 42.059 0.029 0.000 0.890 56 L HN 0.155 nan 8.230 nan 0.000 0.431 57 Y N 0.721 120.957 120.300 -0.106 0.000 2.097 57 Y HA -0.292 4.261 4.550 0.005 0.000 0.282 57 Y C 2.879 178.684 175.900 -0.159 0.000 1.152 57 Y CA 1.668 59.695 58.100 -0.121 0.000 1.136 57 Y CB -0.074 38.306 38.460 -0.134 0.000 0.975 57 Y HN -0.008 nan 8.280 nan 0.000 0.498 58 R N -0.133 120.342 120.500 -0.041 0.000 2.096 58 R HA -0.164 4.181 4.340 0.008 0.000 0.235 58 R C 1.743 177.988 176.300 -0.091 0.000 1.127 58 R CA 1.355 57.385 56.100 -0.116 0.000 0.968 58 R CB -0.365 29.777 30.300 -0.265 0.000 0.861 58 R HN 0.455 nan 8.270 nan 0.000 0.440 59 N N 0.721 119.374 118.700 -0.078 0.000 2.270 59 N HA -0.079 4.666 4.740 0.008 0.000 0.181 59 N C 1.631 177.097 175.510 -0.073 0.000 1.016 59 N CA 1.157 54.172 53.050 -0.058 0.000 0.870 59 N CB -0.187 38.277 38.487 -0.039 0.000 0.979 59 N HN 0.185 nan 8.380 nan 0.000 0.431 60 A N 1.424 124.174 122.820 -0.116 0.000 1.877 60 A HA -0.175 4.150 4.320 0.008 0.000 0.216 60 A C 2.202 179.700 177.584 -0.143 0.000 1.186 60 A CA 1.253 53.202 52.037 -0.147 0.000 0.620 60 A CB -0.568 18.284 19.000 -0.247 0.000 0.822 60 A HN 0.292 nan 8.150 nan 0.000 0.443 61 Q N -0.142 119.554 119.800 -0.175 0.000 2.020 61 Q HA -0.162 4.183 4.340 0.008 0.000 0.202 61 Q C 2.561 178.528 176.000 -0.055 0.000 0.982 61 Q CA 2.091 57.821 55.803 -0.122 0.000 0.838 61 Q CB -0.310 28.371 28.738 -0.096 0.000 0.899 61 Q HN 0.840 nan 8.270 nan 0.000 0.423 62 S N 0.654 116.327 115.700 -0.044 0.000 2.402 62 S HA -0.119 4.356 4.470 0.008 0.000 0.229 62 S C 1.621 176.218 174.600 -0.005 0.000 1.021 62 S CA 1.135 59.324 58.200 -0.018 0.000 0.974 62 S CB -0.192 62.998 63.200 -0.017 0.000 0.800 62 S HN 0.266 nan 8.310 nan 0.000 0.484 63 N N 1.164 119.855 118.700 -0.014 0.000 2.270 63 N HA 0.015 4.760 4.740 0.008 0.000 0.181 63 N C 1.609 177.132 175.510 0.022 0.000 1.016 63 N CA 1.573 54.621 53.050 -0.003 0.000 0.870 63 N CB -0.782 37.695 38.487 -0.016 0.000 0.979 63 N HN 0.507 nan 8.380 nan 0.000 0.431 64 T N 0.561 115.134 114.554 0.032 0.000 2.896 64 T HA 0.075 4.430 4.350 0.008 0.000 0.263 64 T C 1.907 176.733 174.700 0.211 0.000 1.050 64 T CA 0.981 63.148 62.100 0.113 0.000 1.140 64 T CB -0.048 68.868 68.868 0.080 0.000 0.877 64 T HN 0.273 nan 8.240 nan 0.000 0.457 65 A N 1.874 124.758 122.820 0.107 0.000 1.898 65 A HA -0.062 4.263 4.320 0.008 0.000 0.216 65 A C 2.219 179.880 177.584 0.128 0.000 1.181 65 A CA 1.287 53.389 52.037 0.109 0.000 0.620 65 A CB -0.342 18.677 19.000 0.032 0.000 0.819 65 A HN 0.412 nan 8.150 nan 0.000 0.442 66 K N -0.176 120.269 120.400 0.076 0.000 2.103 66 K HA -0.094 4.231 4.320 0.008 0.000 0.207 66 K C 2.243 178.872 176.600 0.048 0.000 1.048 66 K CA 1.153 57.471 56.287 0.051 0.000 0.930 66 K CB -0.306 32.208 32.500 0.024 0.000 0.716 66 K HN 0.450 nan 8.250 nan 0.000 0.444 67 A N 0.686 123.535 122.820 0.048 0.000 1.930 67 A HA -0.095 4.230 4.320 0.008 0.000 0.217 67 A C 1.886 179.425 177.584 -0.075 0.000 1.175 67 A CA 1.043 53.062 52.037 -0.030 0.000 0.627 67 A CB -0.581 18.374 19.000 -0.074 0.000 0.815 67 A HN 0.180 nan 8.150 nan 0.000 0.443 68 F N 0.282 120.224 119.950 -0.013 0.000 2.234 68 F HA -0.065 4.467 4.527 0.008 0.000 0.299 68 F C 2.284 178.081 175.800 -0.004 0.000 1.087 68 F CA 1.572 59.567 58.000 -0.009 0.000 1.340 68 F CB -0.002 38.992 39.000 -0.010 0.000 1.031 68 F HN 0.118 nan 8.300 nan 0.000 0.500 69 K N -0.024 120.468 120.400 0.153 0.000 2.147 69 K HA -0.166 4.159 4.320 0.008 0.000 0.205 69 K C 1.547 178.172 176.600 0.042 0.000 1.049 69 K CA 1.398 57.736 56.287 0.086 0.000 0.936 69 K CB -0.225 32.312 32.500 0.061 0.000 0.722 69 K HN 0.188 nan 8.250 nan 0.000 0.446 70 D N 0.979 121.386 120.400 0.012 0.000 2.117 70 D HA -0.128 4.517 4.640 0.008 0.000 0.197 70 D C 1.855 178.145 176.300 -0.017 0.000 0.987 70 D CA 1.055 55.047 54.000 -0.012 0.000 0.829 70 D CB -0.131 40.647 40.800 -0.038 0.000 0.961 70 D HN 0.201 nan 8.370 nan 0.000 0.460 71 I N 1.007 121.556 120.570 -0.036 0.000 2.315 71 I HA -0.223 3.952 4.170 0.008 0.000 0.248 71 I C 1.731 177.862 176.117 0.023 0.000 1.117 71 I CA 0.948 62.230 61.300 -0.030 0.000 1.404 71 I CB -0.154 37.802 38.000 -0.073 0.000 1.071 71 I HN -0.163 nan 8.210 nan 0.000 0.419 72 D N 1.249 121.680 120.400 0.053 0.000 2.117 72 D HA -0.126 4.519 4.640 0.008 0.000 0.197 72 D C 2.288 178.616 176.300 0.047 0.000 0.987 72 D CA 1.490 55.529 54.000 0.065 0.000 0.829 72 D CB -0.166 40.679 40.800 0.075 0.000 0.961 72 D HN 0.321 nan 8.370 nan 0.000 0.460 73 A N 0.873 123.712 122.820 0.032 0.000 1.877 73 A HA -0.041 4.284 4.320 0.008 0.000 0.216 73 A C 2.288 179.888 177.584 0.027 0.000 1.186 73 A CA 2.175 54.227 52.037 0.024 0.000 0.620 73 A CB -0.841 18.167 19.000 0.014 0.000 0.822 73 A HN 0.229 nan 8.150 nan 0.000 0.443 74 A N -0.172 122.661 122.820 0.022 0.000 1.933 74 A HA -0.063 4.262 4.320 0.008 0.000 0.218 74 A C 2.117 179.725 177.584 0.040 0.000 1.175 74 A CA 1.470 53.520 52.037 0.021 0.000 0.628 74 A CB -0.575 18.429 19.000 0.005 0.000 0.814 74 A HN 0.516 nan 8.150 nan 0.000 0.444 75 I N -0.614 119.988 120.570 0.053 0.000 2.113 75 I HA -0.255 3.920 4.170 0.008 0.000 0.238 75 I C 2.360 178.555 176.117 0.130 0.000 1.070 75 I CA 1.459 62.808 61.300 0.081 0.000 1.332 75 I CB -0.385 37.669 38.000 0.090 0.000 1.044 75 I HN 0.282 nan 8.210 nan 0.000 0.402 76 I N 0.864 121.502 120.570 0.114 0.000 2.151 76 I HA -0.338 3.837 4.170 0.008 0.000 0.243 76 I C 2.435 178.616 176.117 0.108 0.000 1.080 76 I CA 1.692 63.057 61.300 0.109 0.000 1.339 76 I CB -0.336 37.681 38.000 0.029 0.000 1.039 76 I HN 0.420 nan 8.210 nan 0.000 0.409 77 Q N 0.214 120.057 119.800 0.072 0.000 2.329 77 Q HA -0.013 4.332 4.340 0.008 0.000 0.208 77 Q C -0.053 175.993 176.000 0.077 0.000 0.934 77 Q CA 0.588 56.429 55.803 0.062 0.000 0.951 77 Q CB -0.214 28.544 28.738 0.034 0.000 1.017 77 Q HN 0.420 nan 8.270 nan 0.000 0.490 78 N N 0.026 118.791 118.700 0.108 0.000 2.466 78 N HA 0.145 4.890 4.740 0.008 0.000 0.272 78 N C -1.620 173.955 175.510 0.108 0.000 1.455 78 N CA -0.407 52.692 53.050 0.083 0.000 0.875 78 N CB 0.441 38.956 38.487 0.045 0.000 1.372 78 N HN 0.178 nan 8.380 nan 0.000 0.492 79 F N 2.458 122.409 119.950 0.002 0.000 2.636 79 F HA 0.362 4.895 4.527 0.010 0.000 0.338 79 F C 0.956 176.757 175.800 0.002 0.000 1.305 79 F CA 0.245 58.246 58.000 0.003 0.000 1.138 79 F CB -0.790 38.212 39.000 0.004 0.000 1.579 79 F HN 0.176 nan 8.300 nan 0.000 0.679 80 R N 0.000 120.387 120.500 -0.188 0.000 0.000 80 R HA 0.000 4.345 4.340 0.008 0.000 0.000 80 R CA 0.000 nan 56.100 nan 0.000 0.000 80 R CB 0.000 nan 30.300 nan 0.000 0.000 80 R HN 0.000 nan 8.270 nan 0.000 0.000