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 3fx7_1_A DATA FIRST_RESID 5 DATA SEQUENCE QMDTEEVREF VGHLERFKEL LREEVNSLSN HFHNLESWRD ARRDKFSEVL DATA SEQUENCE DNLKSTFNEF DEAAQEQIAW LKERIRVLEE DYLE 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.001 0.000 1.003 5 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 5 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 6 M N -1.030 118.569 119.600 -0.002 0.000 2.240 6 M HA 0.506 4.983 4.480 -0.005 0.000 0.333 6 M C -0.073 176.196 176.300 -0.052 0.000 1.110 6 M CA -0.231 55.060 55.300 -0.014 0.000 1.173 6 M CB 0.706 33.308 32.600 0.004 0.000 1.458 6 M HN 0.090 nan 8.290 nan 0.000 0.458 7 D N 2.141 122.512 120.400 -0.048 0.000 2.393 7 D HA 0.073 4.710 4.640 -0.005 0.000 0.232 7 D C 1.033 177.300 176.300 -0.055 0.000 1.192 7 D CA -0.014 53.944 54.000 -0.070 0.000 0.882 7 D CB 1.155 41.926 40.800 -0.047 0.000 1.038 7 D HN 0.832 nan 8.370 nan 0.000 0.499 8 T N 1.168 115.673 114.554 -0.082 0.000 2.915 8 T HA -0.188 4.159 4.350 -0.005 0.000 0.269 8 T C 1.466 176.148 174.700 -0.030 0.000 1.071 8 T CA 0.897 62.963 62.100 -0.056 0.000 1.132 8 T CB 0.097 68.919 68.868 -0.076 0.000 0.878 8 T HN 0.305 nan 8.240 nan 0.000 0.479 9 E N 1.930 122.109 120.200 -0.036 0.000 2.072 9 E HA -0.123 4.224 4.350 -0.005 0.000 0.191 9 E C 2.163 178.772 176.600 0.015 0.000 0.985 9 E CA 1.526 57.919 56.400 -0.011 0.000 0.801 9 E CB -0.512 29.178 29.700 -0.017 0.000 0.750 9 E HN 0.726 nan 8.360 nan 0.000 0.452 10 E N -0.362 119.845 120.200 0.011 0.000 2.070 10 E HA -0.180 4.167 4.350 -0.005 0.000 0.197 10 E C 1.950 178.595 176.600 0.076 0.000 1.004 10 E CA 1.824 58.245 56.400 0.035 0.000 0.805 10 E CB 0.030 29.737 29.700 0.013 0.000 0.744 10 E HN 0.234 nan 8.360 nan 0.000 0.451 11 V N 0.831 120.783 119.914 0.064 0.000 2.453 11 V HA -0.180 3.937 4.120 -0.005 0.000 0.247 11 V C 2.424 178.598 176.094 0.134 0.000 1.048 11 V CA 1.715 64.083 62.300 0.113 0.000 1.049 11 V CB -0.542 31.326 31.823 0.075 0.000 0.672 11 V HN 0.233 nan 8.190 nan 0.000 0.457 12 R N 0.001 120.544 120.500 0.072 0.000 2.103 12 R HA -0.181 4.156 4.340 -0.005 0.000 0.242 12 R C 2.348 178.695 176.300 0.078 0.000 1.142 12 R CA 1.639 57.773 56.100 0.056 0.000 0.960 12 R CB -0.266 30.049 30.300 0.025 0.000 0.858 12 R HN 0.502 nan 8.270 nan 0.000 0.439 13 E N -0.149 120.110 120.200 0.098 0.000 2.106 13 E HA -0.169 4.178 4.350 -0.005 0.000 0.192 13 E C 1.687 178.386 176.600 0.166 0.000 0.984 13 E CA 0.811 57.275 56.400 0.107 0.000 0.806 13 E CB -0.243 29.516 29.700 0.099 0.000 0.750 13 E HN 0.261 nan 8.360 nan 0.000 0.458 14 F N 1.413 121.410 119.950 0.078 0.000 2.146 14 F HA -0.171 4.353 4.527 -0.006 0.000 0.298 14 F C 2.180 178.035 175.800 0.092 0.000 1.096 14 F CA 0.783 58.839 58.000 0.093 0.000 1.275 14 F CB -0.207 38.822 39.000 0.049 0.000 1.008 14 F HN -0.219 nan 8.300 nan 0.000 0.480 15 V N 0.399 120.331 119.914 0.030 0.000 2.287 15 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 15 V C 2.770 178.817 176.094 -0.077 0.000 1.053 15 V CA 2.034 64.303 62.300 -0.052 0.000 1.027 15 V CB -1.692 30.152 31.823 0.035 0.000 0.646 15 V HN 0.531 nan 8.190 nan 0.000 0.447 16 G N -1.568 107.225 108.800 -0.012 0.000 2.418 16 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.217 16 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.217 16 G C 1.479 176.401 174.900 0.037 0.000 1.158 16 G CA 1.200 46.307 45.100 0.012 0.000 0.771 16 G HN 0.665 nan 8.290 nan 0.000 0.545 17 H N -0.624 118.374 119.070 -0.121 0.000 2.321 17 H HA -0.053 4.500 4.556 -0.004 0.000 0.300 17 H C 2.504 177.748 175.328 -0.140 0.000 1.087 17 H CA 1.038 57.013 56.048 -0.120 0.000 1.319 17 H CB 0.034 29.705 29.762 -0.152 0.000 1.379 17 H HN 0.251 nan 8.280 nan 0.000 0.501 18 L N 1.459 122.522 121.223 -0.267 0.000 2.046 18 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 18 L C 2.011 178.917 176.870 0.059 0.000 1.077 18 L CA 1.731 56.434 54.840 -0.228 0.000 0.747 18 L CB -0.548 41.240 42.059 -0.452 0.000 0.896 18 L HN 0.364 nan 8.230 nan 0.000 0.432 19 E N -0.933 119.284 120.200 0.028 0.000 2.051 19 E HA -0.284 4.063 4.350 -0.005 0.000 0.192 19 E C 2.320 178.995 176.600 0.125 0.000 0.991 19 E CA 1.307 57.748 56.400 0.069 0.000 0.799 19 E CB -0.150 29.571 29.700 0.035 0.000 0.748 19 E HN 0.312 nan 8.360 nan 0.000 0.449 20 R N 0.362 120.946 120.500 0.139 0.000 2.092 20 R HA -0.132 4.205 4.340 -0.005 0.000 0.231 20 R C 2.010 178.433 176.300 0.206 0.000 1.119 20 R CA 1.003 57.187 56.100 0.141 0.000 0.970 20 R CB -0.476 29.890 30.300 0.110 0.000 0.864 20 R HN 0.166 nan 8.270 nan 0.000 0.440 21 F N 1.201 121.240 119.950 0.148 0.000 2.069 21 F HA -0.209 4.315 4.527 -0.005 0.000 0.298 21 F C 1.653 177.578 175.800 0.210 0.000 1.113 21 F CA 1.881 59.983 58.000 0.169 0.000 1.214 21 F CB -0.076 39.011 39.000 0.145 0.000 0.978 21 F HN -0.059 nan 8.300 nan 0.000 0.474 22 K N 0.138 120.751 120.400 0.356 0.000 2.057 22 K HA -0.196 4.121 4.320 -0.005 0.000 0.207 22 K C 1.996 178.756 176.600 0.266 0.000 1.049 22 K CA 2.043 58.537 56.287 0.345 0.000 0.931 22 K CB -0.318 32.335 32.500 0.255 0.000 0.714 22 K HN 0.402 nan 8.250 nan 0.000 0.440 23 E N 0.641 120.933 120.200 0.152 0.000 2.051 23 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 23 E C 2.000 178.609 176.600 0.015 0.000 0.991 23 E CA 0.990 57.443 56.400 0.090 0.000 0.799 23 E CB -0.084 29.655 29.700 0.066 0.000 0.748 23 E HN 0.102 nan 8.360 nan 0.000 0.449 24 L N 0.680 121.893 121.223 -0.017 0.000 2.017 24 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 24 L C 2.029 178.801 176.870 -0.164 0.000 1.073 24 L CA 1.489 56.285 54.840 -0.073 0.000 0.745 24 L CB -0.326 41.698 42.059 -0.057 0.000 0.894 24 L HN 0.068 nan 8.230 nan 0.000 0.432 25 L N -0.261 120.807 121.223 -0.259 0.000 2.083 25 L HA -0.146 4.191 4.340 -0.005 0.000 0.209 25 L C 2.772 179.299 176.870 -0.572 0.000 1.083 25 L CA 1.750 56.351 54.840 -0.398 0.000 0.752 25 L CB -0.886 40.888 42.059 -0.475 0.000 0.899 25 L HN 0.327 nan 8.230 nan 0.000 0.433 26 R N 0.209 120.387 120.500 -0.537 0.000 2.083 26 R HA -0.227 4.110 4.340 -0.005 0.000 0.237 26 R C 2.213 178.329 176.300 -0.306 0.000 1.137 26 R CA 1.953 57.712 56.100 -0.568 0.000 0.951 26 R CB -0.198 30.054 30.300 -0.080 0.000 0.851 26 R HN 0.669 nan 8.270 nan 0.000 0.434 27 E N -0.191 119.901 120.200 -0.180 0.000 2.106 27 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 27 E C 1.512 178.034 176.600 -0.130 0.000 0.984 27 E CA 0.960 57.289 56.400 -0.119 0.000 0.806 27 E CB -0.184 29.474 29.700 -0.070 0.000 0.750 27 E HN 0.371 nan 8.360 nan 0.000 0.458 28 E N 0.978 121.083 120.200 -0.158 0.000 2.072 28 E HA -0.096 4.251 4.350 -0.005 0.000 0.191 28 E C 2.425 178.940 176.600 -0.141 0.000 0.985 28 E CA 0.959 57.282 56.400 -0.128 0.000 0.801 28 E CB -0.088 29.538 29.700 -0.125 0.000 0.750 28 E HN 0.202 nan 8.360 nan 0.000 0.452 29 V N 2.518 122.294 119.914 -0.229 0.000 2.343 29 V HA -0.241 3.876 4.120 -0.005 0.000 0.247 29 V C 1.949 177.949 176.094 -0.158 0.000 1.051 29 V CA 1.648 63.817 62.300 -0.218 0.000 1.036 29 V CB -0.523 31.085 31.823 -0.358 0.000 0.654 29 V HN 0.187 nan 8.190 nan 0.000 0.451 30 N N -0.161 118.440 118.700 -0.165 0.000 2.120 30 N HA -0.148 4.589 4.740 -0.005 0.000 0.188 30 N C 2.144 177.605 175.510 -0.082 0.000 1.024 30 N CA 1.767 54.748 53.050 -0.117 0.000 0.852 30 N CB -0.528 37.899 38.487 -0.099 0.000 1.003 30 N HN 0.435 nan 8.380 nan 0.000 0.424 31 S N 0.375 116.039 115.700 -0.061 0.000 2.356 31 S HA -0.049 4.418 4.470 -0.005 0.000 0.223 31 S C 1.874 176.499 174.600 0.040 0.000 1.032 31 S CA 0.623 58.814 58.200 -0.015 0.000 1.005 31 S CB -0.372 62.821 63.200 -0.012 0.000 0.867 31 S HN 0.230 nan 8.310 nan 0.000 0.449 32 L N 1.508 122.749 121.223 0.031 0.000 2.017 32 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 32 L C 2.585 179.523 176.870 0.114 0.000 1.073 32 L CA 2.423 57.315 54.840 0.087 0.000 0.745 32 L CB -1.230 40.853 42.059 0.039 0.000 0.894 32 L HN 0.400 nan 8.230 nan 0.000 0.432 33 S N -0.578 115.125 115.700 0.005 0.000 2.370 33 S HA -0.202 4.265 4.470 -0.005 0.000 0.226 33 S C 1.896 176.358 174.600 -0.231 0.000 1.033 33 S CA 1.615 59.762 58.200 -0.088 0.000 1.011 33 S CB -0.409 62.669 63.200 -0.203 0.000 0.852 33 S HN 0.624 nan 8.310 nan 0.000 0.457 34 N N 0.649 119.266 118.700 -0.139 0.000 2.084 34 N HA -0.111 4.626 4.740 -0.005 0.000 0.190 34 N C 1.622 177.204 175.510 0.120 0.000 1.030 34 N CA 1.603 54.608 53.050 -0.074 0.000 0.849 34 N CB -0.990 37.475 38.487 -0.036 0.000 1.012 34 N HN 0.712 nan 8.380 nan 0.000 0.423 35 H N -0.985 118.125 119.070 0.068 0.000 2.319 35 H HA -0.154 4.399 4.556 -0.005 0.000 0.299 35 H C 1.973 177.437 175.328 0.228 0.000 1.092 35 H CA 1.351 57.474 56.048 0.125 0.000 1.302 35 H CB -0.138 29.695 29.762 0.119 0.000 1.373 35 H HN 0.145 nan 8.280 nan 0.000 0.497 36 F N 1.026 121.129 119.950 0.254 0.000 2.126 36 F HA -0.239 4.285 4.527 -0.005 0.000 0.299 36 F C 2.137 178.137 175.800 0.334 0.000 1.096 36 F CA 1.777 59.940 58.000 0.272 0.000 1.255 36 F CB -0.464 38.729 39.000 0.321 0.000 0.997 36 F HN 0.282 nan 8.300 nan 0.000 0.479 37 H N -0.378 118.757 119.070 0.108 0.000 2.457 37 H HA -0.033 4.519 4.556 -0.005 0.000 0.294 37 H C 1.794 177.096 175.328 -0.042 0.000 1.064 37 H CA 1.418 57.445 56.048 -0.035 0.000 1.330 37 H CB -0.665 29.130 29.762 0.055 0.000 1.395 37 H HN 0.252 nan 8.280 nan 0.000 0.541 38 N N 0.326 119.128 118.700 0.170 0.000 2.412 38 N HA -0.029 4.708 4.740 -0.005 0.000 0.184 38 N C 0.213 175.781 175.510 0.096 0.000 1.101 38 N CA 0.003 53.120 53.050 0.112 0.000 0.881 38 N CB 0.090 38.642 38.487 0.109 0.000 0.969 38 N HN 0.187 nan 8.380 nan 0.000 0.459 39 L N 2.470 123.751 121.223 0.095 0.000 2.433 39 L HA 0.084 4.421 4.340 -0.005 0.000 0.284 39 L C 1.155 178.041 176.870 0.026 0.000 1.120 39 L CA 0.243 55.140 54.840 0.095 0.000 0.879 39 L CB 0.352 42.486 42.059 0.126 0.000 1.232 39 L HN -0.073 nan 8.230 nan 0.000 0.454 40 E N 1.531 121.757 120.200 0.042 0.000 2.112 40 E HA -0.098 4.249 4.350 -0.005 0.000 0.190 40 E C 1.670 178.291 176.600 0.035 0.000 0.979 40 E CA 1.330 57.740 56.400 0.018 0.000 0.814 40 E CB 0.047 29.759 29.700 0.021 0.000 0.762 40 E HN 0.823 nan 8.360 nan 0.000 0.460 41 S N -0.821 114.924 115.700 0.074 0.000 2.575 41 S HA 0.016 4.483 4.470 -0.005 0.000 0.215 41 S C 0.191 174.894 174.600 0.173 0.000 0.966 41 S CA -0.599 57.654 58.200 0.089 0.000 0.911 41 S CB -0.235 63.004 63.200 0.066 0.000 0.780 41 S HN 0.210 nan 8.310 nan 0.000 0.514 42 W N 3.674 124.949 121.300 -0.042 0.000 2.283 42 W HA 0.559 5.216 4.660 -0.005 0.000 0.317 42 W C -0.747 175.743 176.519 -0.049 0.000 1.042 42 W CA -1.759 55.565 57.345 -0.036 0.000 1.348 42 W CB 0.269 29.712 29.460 -0.027 0.000 1.216 42 W HN 0.030 nan 8.180 nan 0.000 0.404 43 R N 6.035 126.581 120.500 0.077 0.000 2.575 43 R HA 0.290 4.627 4.340 -0.005 0.000 0.292 43 R C -1.285 174.990 176.300 -0.042 0.000 1.246 43 R CA -0.441 55.598 56.100 -0.101 0.000 0.973 43 R CB 1.289 31.556 30.300 -0.056 0.000 1.187 43 R HN 0.535 nan 8.270 nan 0.000 0.478 44 D N 0.644 120.966 120.400 -0.129 0.000 2.779 44 D HA 0.198 4.835 4.640 -0.005 0.000 0.331 44 D C 0.352 176.616 176.300 -0.061 0.000 1.331 44 D CA -0.596 53.393 54.000 -0.018 0.000 0.866 44 D CB 0.210 41.086 40.800 0.127 0.000 1.409 44 D HN 0.114 nan 8.370 nan 0.000 0.486 45 A N -0.330 122.494 122.820 0.007 0.000 1.969 45 A HA -0.097 4.220 4.320 -0.005 0.000 0.218 45 A C 1.963 179.562 177.584 0.024 0.000 1.169 45 A CA 1.284 53.324 52.037 0.005 0.000 0.635 45 A CB -0.624 18.393 19.000 0.028 0.000 0.810 45 A HN 0.471 nan 8.150 nan 0.000 0.445 46 R N -1.066 119.492 120.500 0.097 0.000 2.115 46 R HA -0.053 4.284 4.340 -0.005 0.000 0.230 46 R C 2.439 178.777 176.300 0.064 0.000 1.111 46 R CA 0.999 57.215 56.100 0.194 0.000 0.976 46 R CB -0.285 30.241 30.300 0.376 0.000 0.870 46 R HN 0.412 nan 8.270 nan 0.000 0.445 47 R N 1.296 121.558 120.500 -0.397 0.000 2.081 47 R HA -0.144 4.193 4.340 -0.005 0.000 0.235 47 R C 1.090 177.229 176.300 -0.268 0.000 1.131 47 R CA 1.810 57.308 56.100 -1.003 0.000 0.960 47 R CB -0.234 29.174 30.300 -1.487 0.000 0.856 47 R HN 0.172 nan 8.270 nan 0.000 0.436 48 D N 0.558 120.854 120.400 -0.172 0.000 2.123 48 D HA -0.178 4.459 4.640 -0.005 0.000 0.196 48 D C 1.796 178.095 176.300 -0.001 0.000 0.992 48 D CA 1.226 55.190 54.000 -0.060 0.000 0.833 48 D CB -0.155 40.611 40.800 -0.056 0.000 0.954 48 D HN 0.077 nan 8.370 nan 0.000 0.455 49 K N 0.060 120.476 120.400 0.026 0.000 2.057 49 K HA -0.113 4.204 4.320 -0.005 0.000 0.207 49 K C 1.887 178.529 176.600 0.070 0.000 1.049 49 K CA 0.662 56.982 56.287 0.055 0.000 0.931 49 K CB -0.645 31.910 32.500 0.091 0.000 0.714 49 K HN 0.048 nan 8.250 nan 0.000 0.440 50 F N 0.512 120.446 119.950 -0.028 0.000 2.186 50 F HA -0.103 4.422 4.527 -0.004 0.000 0.299 50 F C 2.432 178.108 175.800 -0.206 0.000 1.090 50 F CA 1.457 59.410 58.000 -0.078 0.000 1.307 50 F CB -0.767 38.229 39.000 -0.006 0.000 1.019 50 F HN 0.081 nan 8.300 nan 0.000 0.489 51 S N -0.095 115.565 115.700 -0.066 0.000 2.374 51 S HA -0.242 4.225 4.470 -0.005 0.000 0.227 51 S C 2.002 176.499 174.600 -0.171 0.000 1.037 51 S CA 1.874 60.036 58.200 -0.062 0.000 1.024 51 S CB -0.393 62.926 63.200 0.199 0.000 0.861 51 S HN 0.586 nan 8.310 nan 0.000 0.456 52 E N -0.061 120.059 120.200 -0.133 0.000 2.106 52 E HA -0.078 4.269 4.350 -0.005 0.000 0.192 52 E C 2.145 178.629 176.600 -0.194 0.000 0.984 52 E CA 1.245 57.572 56.400 -0.121 0.000 0.806 52 E CB -0.179 29.480 29.700 -0.067 0.000 0.750 52 E HN 0.377 nan 8.360 nan 0.000 0.458 53 V N 1.502 121.231 119.914 -0.309 0.000 2.295 53 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 53 V C 2.299 178.124 176.094 -0.448 0.000 1.049 53 V CA 1.408 63.480 62.300 -0.380 0.000 1.024 53 V CB -0.365 31.154 31.823 -0.507 0.000 0.648 53 V HN 0.220 nan 8.190 nan 0.000 0.447 54 L N 0.216 121.048 121.223 -0.652 0.000 2.093 54 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 54 L C 2.073 178.810 176.870 -0.221 0.000 1.085 54 L CA 1.958 56.511 54.840 -0.478 0.000 0.755 54 L CB -0.908 40.800 42.059 -0.584 0.000 0.904 54 L HN 0.295 nan 8.230 nan 0.000 0.435 55 D N -0.308 119.992 120.400 -0.166 0.000 2.104 55 D HA -0.206 4.431 4.640 -0.005 0.000 0.194 55 D C 1.928 178.195 176.300 -0.055 0.000 0.994 55 D CA 1.696 55.654 54.000 -0.070 0.000 0.830 55 D CB -0.295 40.476 40.800 -0.049 0.000 0.959 55 D HN 0.537 nan 8.370 nan 0.000 0.452 56 N N -0.135 118.517 118.700 -0.081 0.000 2.120 56 N HA -0.132 4.605 4.740 -0.005 0.000 0.188 56 N C 1.767 177.259 175.510 -0.030 0.000 1.024 56 N CA 0.232 53.253 53.050 -0.049 0.000 0.852 56 N CB -0.035 38.416 38.487 -0.060 0.000 1.003 56 N HN 0.018 nan 8.380 nan 0.000 0.424 57 L N 1.940 123.125 121.223 -0.063 0.000 2.046 57 L HA -0.130 4.207 4.340 -0.005 0.000 0.208 57 L C 1.808 178.701 176.870 0.039 0.000 1.077 57 L CA 1.714 56.539 54.840 -0.025 0.000 0.747 57 L CB -0.239 41.775 42.059 -0.076 0.000 0.896 57 L HN 0.009 nan 8.230 nan 0.000 0.432 58 K N -1.185 119.225 120.400 0.017 0.000 2.097 58 K HA -0.110 4.207 4.320 -0.005 0.000 0.206 58 K C 2.084 178.765 176.600 0.135 0.000 1.049 58 K CA 1.538 57.872 56.287 0.079 0.000 0.933 58 K CB -0.215 32.307 32.500 0.038 0.000 0.717 58 K HN 0.298 nan 8.250 nan 0.000 0.442 59 S N 0.414 116.161 115.700 0.078 0.000 2.368 59 S HA -0.111 4.356 4.470 -0.005 0.000 0.224 59 S C 2.011 176.665 174.600 0.090 0.000 1.029 59 S CA 1.572 59.815 58.200 0.072 0.000 0.988 59 S CB -0.304 62.919 63.200 0.037 0.000 0.838 59 S HN 0.331 nan 8.310 nan 0.000 0.462 60 T N 1.825 116.436 114.554 0.095 0.000 2.684 60 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 60 T C 1.445 176.251 174.700 0.177 0.000 1.036 60 T CA 1.359 63.526 62.100 0.112 0.000 1.148 60 T CB -0.458 68.463 68.868 0.088 0.000 0.863 60 T HN 0.446 nan 8.240 nan 0.000 0.436 61 F N 2.570 122.564 119.950 0.074 0.000 2.171 61 F HA -0.093 4.432 4.527 -0.004 0.000 0.300 61 F C 1.958 177.842 175.800 0.141 0.000 1.090 61 F CA 0.999 59.071 58.000 0.118 0.000 1.293 61 F CB -0.394 38.637 39.000 0.053 0.000 1.013 61 F HN 0.029 nan 8.300 nan 0.000 0.486 62 N N 0.786 119.537 118.700 0.086 0.000 2.120 62 N HA -0.160 4.577 4.740 -0.005 0.000 0.188 62 N C 1.734 177.198 175.510 -0.078 0.000 1.024 62 N CA 1.759 54.793 53.050 -0.026 0.000 0.852 62 N CB -0.419 38.106 38.487 0.065 0.000 1.003 62 N HN 0.467 nan 8.380 nan 0.000 0.424 63 E N -0.505 119.693 120.200 -0.003 0.000 2.051 63 E HA -0.170 4.177 4.350 -0.005 0.000 0.192 63 E C 1.561 178.156 176.600 -0.009 0.000 0.991 63 E CA 0.808 57.211 56.400 0.004 0.000 0.799 63 E CB -0.225 29.505 29.700 0.049 0.000 0.748 63 E HN 0.306 nan 8.360 nan 0.000 0.449 64 F N 2.026 121.903 119.950 -0.122 0.000 2.146 64 F HA -0.173 4.351 4.527 -0.006 0.000 0.298 64 F C 1.872 177.554 175.800 -0.196 0.000 1.096 64 F CA 1.713 59.641 58.000 -0.121 0.000 1.275 64 F CB -0.144 38.819 39.000 -0.061 0.000 1.008 64 F HN -0.090 nan 8.300 nan 0.000 0.480 65 D N 0.118 120.277 120.400 -0.402 0.000 2.123 65 D HA -0.251 4.386 4.640 -0.005 0.000 0.196 65 D C 2.219 178.314 176.300 -0.341 0.000 0.992 65 D CA 1.667 55.380 54.000 -0.479 0.000 0.833 65 D CB -0.258 40.203 40.800 -0.565 0.000 0.954 65 D HN 0.558 nan 8.370 nan 0.000 0.455 66 E N -0.609 119.443 120.200 -0.248 0.000 2.051 66 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 66 E C 1.985 178.465 176.600 -0.200 0.000 0.991 66 E CA 1.063 57.360 56.400 -0.171 0.000 0.799 66 E CB -0.174 29.462 29.700 -0.107 0.000 0.748 66 E HN 0.298 nan 8.360 nan 0.000 0.449 67 A N 1.148 123.815 122.820 -0.255 0.000 1.898 67 A HA -0.072 4.245 4.320 -0.005 0.000 0.216 67 A C 2.388 179.774 177.584 -0.330 0.000 1.181 67 A CA 1.781 53.669 52.037 -0.248 0.000 0.620 67 A CB -0.770 18.105 19.000 -0.208 0.000 0.819 67 A HN 0.415 nan 8.150 nan 0.000 0.442 68 A N -1.171 121.294 122.820 -0.591 0.000 1.902 68 A HA -0.172 4.145 4.320 -0.005 0.000 0.217 68 A C 2.144 179.578 177.584 -0.250 0.000 1.181 68 A CA 2.059 53.780 52.037 -0.527 0.000 0.623 68 A CB -0.469 18.036 19.000 -0.826 0.000 0.818 68 A HN 0.499 nan 8.150 nan 0.000 0.443 69 Q N 0.084 119.755 119.800 -0.215 0.000 2.167 69 Q HA -0.122 4.215 4.340 -0.005 0.000 0.202 69 Q C 1.781 177.747 176.000 -0.056 0.000 0.970 69 Q CA 1.990 57.728 55.803 -0.108 0.000 0.855 69 Q CB -0.309 28.374 28.738 -0.092 0.000 0.911 69 Q HN 0.773 nan 8.270 nan 0.000 0.438 70 E N -0.734 119.425 120.200 -0.068 0.000 2.106 70 E HA -0.183 4.164 4.350 -0.005 0.000 0.192 70 E C 2.019 178.642 176.600 0.039 0.000 0.984 70 E CA 0.955 57.344 56.400 -0.017 0.000 0.806 70 E CB 0.059 29.732 29.700 -0.045 0.000 0.750 70 E HN 0.362 nan 8.360 nan 0.000 0.458 71 Q N 0.436 120.242 119.800 0.009 0.000 2.046 71 Q HA -0.123 4.214 4.340 -0.005 0.000 0.200 71 Q C 2.358 178.450 176.000 0.153 0.000 0.975 71 Q CA 1.010 56.868 55.803 0.092 0.000 0.836 71 Q CB -0.228 28.542 28.738 0.053 0.000 0.896 71 Q HN 0.391 nan 8.270 nan 0.000 0.428 72 I N 0.844 121.452 120.570 0.064 0.000 2.163 72 I HA -0.312 3.855 4.170 -0.005 0.000 0.243 72 I C 2.398 178.556 176.117 0.068 0.000 1.085 72 I CA 1.255 62.587 61.300 0.053 0.000 1.347 72 I CB -0.461 37.539 38.000 0.000 0.000 1.044 72 I HN 0.091 nan 8.210 nan 0.000 0.408 73 A N -0.140 122.722 122.820 0.070 0.000 1.902 73 A HA -0.282 4.036 4.320 -0.005 0.000 0.217 73 A C 2.100 179.740 177.584 0.092 0.000 1.181 73 A CA 1.732 53.807 52.037 0.064 0.000 0.623 73 A CB -1.192 17.845 19.000 0.061 0.000 0.818 73 A HN 0.665 nan 8.150 nan 0.000 0.443 74 W N 0.451 121.744 121.300 -0.012 0.000 2.379 74 W HA -0.087 4.573 4.660 -0.001 0.000 0.307 74 W C 1.839 178.360 176.519 0.004 0.000 1.200 74 W CA 1.768 59.110 57.345 -0.005 0.000 1.297 74 W CB -0.367 29.089 29.460 -0.007 0.000 1.140 74 W HN 0.240 nan 8.180 nan 0.000 0.507 75 L N 0.753 122.065 121.223 0.148 0.000 2.042 75 L HA -0.262 4.075 4.340 -0.005 0.000 0.210 75 L C 2.512 179.288 176.870 -0.157 0.000 1.076 75 L CA 1.756 56.579 54.840 -0.029 0.000 0.749 75 L CB -0.836 41.320 42.059 0.161 0.000 0.893 75 L HN -0.050 nan 8.230 nan 0.000 0.432 76 K N -0.525 119.824 120.400 -0.084 0.000 2.057 76 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 76 K C 2.079 178.593 176.600 -0.144 0.000 1.049 76 K CA 1.050 57.286 56.287 -0.086 0.000 0.931 76 K CB -0.048 32.427 32.500 -0.042 0.000 0.714 76 K HN 0.231 nan 8.250 nan 0.000 0.440 77 E N 0.621 120.700 120.200 -0.201 0.000 2.106 77 E HA -0.169 4.178 4.350 -0.005 0.000 0.192 77 E C 2.025 178.431 176.600 -0.322 0.000 0.984 77 E CA 0.961 57.224 56.400 -0.228 0.000 0.806 77 E CB -0.058 29.512 29.700 -0.217 0.000 0.750 77 E HN 0.106 nan 8.360 nan 0.000 0.458 78 R N 1.060 121.228 120.500 -0.552 0.000 2.092 78 R HA -0.022 4.315 4.340 -0.005 0.000 0.231 78 R C 2.296 178.412 176.300 -0.305 0.000 1.119 78 R CA 0.863 56.613 56.100 -0.584 0.000 0.970 78 R CB -0.597 29.046 30.300 -1.095 0.000 0.864 78 R HN 0.134 nan 8.270 nan 0.000 0.440 79 I N 0.222 120.651 120.570 -0.236 0.000 2.163 79 I HA -0.312 3.855 4.170 -0.005 0.000 0.243 79 I C 2.405 178.461 176.117 -0.102 0.000 1.085 79 I CA 1.541 62.762 61.300 -0.132 0.000 1.347 79 I CB -0.260 37.686 38.000 -0.090 0.000 1.044 79 I HN 0.186 nan 8.210 nan 0.000 0.408 80 R N 0.104 120.540 120.500 -0.106 0.000 2.080 80 R HA -0.150 4.187 4.340 -0.005 0.000 0.236 80 R C 2.322 178.583 176.300 -0.064 0.000 1.137 80 R CA 1.589 57.645 56.100 -0.073 0.000 0.943 80 R CB -0.671 29.586 30.300 -0.072 0.000 0.846 80 R HN 0.219 nan 8.270 nan 0.000 0.431 81 V N 1.729 121.589 119.914 -0.091 0.000 2.287 81 V HA -0.264 3.853 4.120 -0.005 0.000 0.248 81 V C 2.379 178.452 176.094 -0.036 0.000 1.053 81 V CA 1.822 64.082 62.300 -0.067 0.000 1.027 81 V CB -0.458 31.307 31.823 -0.096 0.000 0.646 81 V HN 0.290 nan 8.190 nan 0.000 0.447 82 L N -0.587 120.607 121.223 -0.050 0.000 2.056 82 L HA -0.161 4.176 4.340 -0.005 0.000 0.207 82 L C 2.595 179.485 176.870 0.033 0.000 1.078 82 L CA 1.612 56.447 54.840 -0.009 0.000 0.749 82 L CB -0.634 41.402 42.059 -0.039 0.000 0.901 82 L HN 0.382 nan 8.230 nan 0.000 0.433 83 E N 0.105 120.308 120.200 0.005 0.000 2.077 83 E HA -0.229 4.118 4.350 -0.005 0.000 0.193 83 E C 2.067 178.711 176.600 0.074 0.000 0.989 83 E CA 1.185 57.608 56.400 0.038 0.000 0.800 83 E CB -0.040 29.661 29.700 0.001 0.000 0.746 83 E HN 0.521 nan 8.360 nan 0.000 0.452 84 E N 0.782 121.003 120.200 0.034 0.000 2.058 84 E HA -0.226 4.121 4.350 -0.005 0.000 0.194 84 E C 1.837 178.461 176.600 0.040 0.000 0.997 84 E CA 1.398 57.815 56.400 0.029 0.000 0.801 84 E CB -0.067 29.636 29.700 0.005 0.000 0.746 84 E HN 0.165 nan 8.360 nan 0.000 0.450 85 D N -0.294 120.135 120.400 0.048 0.000 2.117 85 D HA -0.201 4.436 4.640 -0.005 0.000 0.197 85 D C 1.729 178.068 176.300 0.064 0.000 0.987 85 D CA 0.955 54.983 54.000 0.047 0.000 0.829 85 D CB -0.114 40.717 40.800 0.051 0.000 0.961 85 D HN 0.184 nan 8.370 nan 0.000 0.460 86 Y N 0.256 120.548 120.300 -0.014 0.000 2.200 86 Y HA -0.060 4.487 4.550 -0.005 0.000 0.290 86 Y C 2.026 177.921 175.900 -0.008 0.000 1.137 86 Y CA 1.283 59.377 58.100 -0.010 0.000 1.163 86 Y CB 0.010 38.464 38.460 -0.010 0.000 0.988 86 Y HN 0.012 nan 8.280 nan 0.000 0.518 87 L N -0.318 120.958 121.223 0.089 0.000 2.156 87 L HA -0.090 4.247 4.340 -0.005 0.000 0.208 87 L C 0.961 177.812 176.870 -0.033 0.000 1.095 87 L CA 0.696 55.550 54.840 0.023 0.000 0.770 87 L CB -0.351 41.740 42.059 0.054 0.000 0.914 87 L HN 0.182 nan 8.230 nan 0.000 0.439 88 E N 0.000 120.183 120.200 -0.028 0.000 2.725 88 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 88 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 88 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440