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 2cxd_1_B DATA FIRST_RESID 2 DATA SEQUENCE VPDWEEVLGL WRAGRYYEVH EVLEPYWLKA TGEERRLLQG VILLAAALHQ DATA SEQUENCE RRLGRPGLRN LRKAEARLEG LPCPLXGLDW RSLLQEARRR LGA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.819 176.094 -0.459 0.000 1.182 2 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 2 V CB 0.000 31.778 31.823 -0.074 0.000 1.184 3 P HA 0.312 nan 4.420 nan 0.000 0.272 3 P C -0.916 175.722 177.300 -1.102 0.000 1.230 3 P CA 0.144 62.282 63.100 -1.603 0.000 0.788 3 P CB 0.382 30.894 31.700 -1.979 0.000 0.949 4 D N 1.108 121.099 120.400 -0.683 0.000 2.483 4 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 4 D C 0.494 176.628 176.300 -0.277 0.000 1.173 4 D CA -0.166 53.624 54.000 -0.350 0.000 0.964 4 D CB -0.220 40.487 40.800 -0.155 0.000 1.046 4 D HN 0.335 nan 8.370 nan 0.000 0.517 5 W N 1.983 123.228 121.300 -0.091 0.000 2.331 5 W HA -0.188 4.472 4.660 0.000 0.000 0.291 5 W C 2.162 178.657 176.519 -0.039 0.000 1.214 5 W CA 0.196 57.496 57.345 -0.074 0.000 1.228 5 W CB 0.106 29.523 29.460 -0.072 0.000 1.135 5 W HN 0.380 nan 8.180 nan 0.000 0.537 6 E N 1.013 121.317 120.200 0.173 0.000 2.085 6 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 6 E C 1.884 178.541 176.600 0.094 0.000 0.994 6 E CA 1.993 58.461 56.400 0.114 0.000 0.801 6 E CB -0.376 29.367 29.700 0.072 0.000 0.743 6 E HN 0.413 nan 8.360 nan 0.000 0.453 7 E N -0.540 119.696 120.200 0.060 0.000 2.015 7 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 7 E C 2.058 178.709 176.600 0.085 0.000 0.991 7 E CA 1.702 58.131 56.400 0.049 0.000 0.802 7 E CB -0.043 29.662 29.700 0.008 0.000 0.759 7 E HN 0.178 nan 8.360 nan 0.000 0.447 8 V N 1.730 121.702 119.914 0.096 0.000 2.287 8 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 8 V C 2.592 178.831 176.094 0.241 0.000 1.053 8 V CA 1.766 64.170 62.300 0.173 0.000 1.027 8 V CB -0.598 31.365 31.823 0.234 0.000 0.646 8 V HN 0.362 nan 8.190 nan 0.000 0.447 9 L N 0.475 121.835 121.223 0.229 0.000 2.127 9 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 9 L C 2.625 179.624 176.870 0.215 0.000 1.089 9 L CA 1.567 56.527 54.840 0.200 0.000 0.757 9 L CB -1.155 40.975 42.059 0.120 0.000 0.899 9 L HN 0.495 nan 8.230 nan 0.000 0.434 10 G N 0.264 109.159 108.800 0.157 0.000 2.421 10 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 10 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 10 G C 1.626 176.596 174.900 0.117 0.000 1.171 10 G CA 0.482 45.653 45.100 0.118 0.000 0.775 10 G HN 0.223 nan 8.290 nan 0.000 0.543 11 L N -0.826 120.475 121.223 0.131 0.000 2.046 11 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 11 L C 2.695 179.623 176.870 0.097 0.000 1.077 11 L CA 1.113 56.010 54.840 0.095 0.000 0.747 11 L CB -0.446 41.680 42.059 0.111 0.000 0.896 11 L HN 0.434 nan 8.230 nan 0.000 0.432 12 W N 1.841 123.155 121.300 0.024 0.000 2.335 12 W HA -0.210 4.450 4.660 -0.000 0.000 0.311 12 W C 2.500 179.020 176.519 0.002 0.000 1.213 12 W CA 1.592 58.969 57.345 0.054 0.000 1.274 12 W CB -0.260 29.286 29.460 0.145 0.000 1.148 12 W HN 0.114 nan 8.180 nan 0.000 0.498 13 R N 0.167 120.832 120.500 0.275 0.000 2.152 13 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 13 R C 2.270 178.560 176.300 -0.017 0.000 1.117 13 R CA 1.376 57.565 56.100 0.148 0.000 0.981 13 R CB -0.703 29.692 30.300 0.158 0.000 0.870 13 R HN 0.111 nan 8.270 nan 0.000 0.451 14 A N 0.161 122.947 122.820 -0.057 0.000 2.238 14 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 14 A C 1.430 178.872 177.584 -0.237 0.000 1.177 14 A CA 0.748 52.723 52.037 -0.103 0.000 0.804 14 A CB -0.095 18.869 19.000 -0.059 0.000 0.823 14 A HN 0.440 nan 8.150 nan 0.000 0.482 15 G N -0.527 107.988 108.800 -0.475 0.000 2.143 15 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 15 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 15 G C 0.342 174.683 174.900 -0.932 0.000 0.991 15 G CA 0.283 44.837 45.100 -0.910 0.000 0.689 15 G HN 0.585 nan 8.290 nan 0.000 0.522 16 R N 0.274 120.434 120.500 -0.566 0.000 4.138 16 R HA 0.391 4.731 4.340 -0.000 0.000 0.206 16 R C 1.110 177.304 176.300 -0.176 0.000 1.667 16 R CA -0.522 55.422 56.100 -0.259 0.000 1.481 16 R CB -0.213 30.033 30.300 -0.090 0.000 1.388 16 R HN 0.435 nan 8.270 nan 0.000 0.776 17 Y N -0.316 120.000 120.300 0.026 0.000 2.181 17 Y HA -0.313 4.237 4.550 -0.000 0.000 0.288 17 Y C 2.131 178.082 175.900 0.086 0.000 1.146 17 Y CA 1.098 59.225 58.100 0.045 0.000 1.164 17 Y CB -0.653 37.815 38.460 0.014 0.000 0.982 17 Y HN 0.422 nan 8.280 nan 0.000 0.515 18 Y N 1.437 121.743 120.300 0.009 0.000 2.165 18 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 18 Y C 1.959 177.831 175.900 -0.046 0.000 1.155 18 Y CA 1.917 59.876 58.100 -0.235 0.000 1.164 18 Y CB -0.303 37.805 38.460 -0.588 0.000 0.978 18 Y HN 0.092 nan 8.280 nan 0.000 0.513 19 E N -0.195 120.000 120.200 -0.008 0.000 2.077 19 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 19 E C 2.366 178.962 176.600 -0.006 0.000 0.989 19 E CA 1.627 58.003 56.400 -0.040 0.000 0.800 19 E CB -0.700 29.031 29.700 0.052 0.000 0.746 19 E HN 0.366 nan 8.360 nan 0.000 0.452 20 V N 0.516 120.493 119.914 0.105 0.000 2.332 20 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 20 V C 2.246 178.439 176.094 0.165 0.000 1.055 20 V CA 2.314 64.728 62.300 0.190 0.000 1.038 20 V CB -0.573 31.472 31.823 0.369 0.000 0.651 20 V HN 0.437 nan 8.190 nan 0.000 0.450 21 H N -0.301 118.768 119.070 -0.002 0.000 2.352 21 H HA -0.239 4.317 4.556 0.000 0.000 0.299 21 H C 2.457 177.707 175.328 -0.131 0.000 1.097 21 H CA 1.937 57.946 56.048 -0.066 0.000 1.311 21 H CB 0.242 29.933 29.762 -0.119 0.000 1.377 21 H HN 0.570 nan 8.280 nan 0.000 0.504 22 E N -0.152 119.975 120.200 -0.121 0.000 2.072 22 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 22 E C 2.257 178.858 176.600 0.003 0.000 0.985 22 E CA 1.185 57.484 56.400 -0.168 0.000 0.801 22 E CB 0.130 29.607 29.700 -0.373 0.000 0.750 22 E HN 0.327 nan 8.360 nan 0.000 0.452 23 V N 1.255 121.192 119.914 0.037 0.000 2.407 23 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 23 V C 2.307 178.523 176.094 0.203 0.000 1.055 23 V CA 1.334 63.696 62.300 0.102 0.000 1.049 23 V CB -0.324 31.552 31.823 0.087 0.000 0.662 23 V HN 0.364 nan 8.190 nan 0.000 0.455 24 L N -0.324 121.010 121.223 0.186 0.000 2.341 24 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 24 L C 2.458 179.517 176.870 0.316 0.000 1.115 24 L CA 1.039 56.029 54.840 0.250 0.000 0.820 24 L CB -0.460 41.686 42.059 0.145 0.000 0.944 24 L HN 0.419 nan 8.230 nan 0.000 0.452 25 E N 1.121 121.478 120.200 0.261 0.000 2.070 25 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 25 E C -0.597 176.168 176.600 0.274 0.000 1.004 25 E CA 1.768 58.365 56.400 0.329 0.000 0.805 25 E CB -0.559 29.303 29.700 0.270 0.000 0.744 25 E HN 0.275 nan 8.360 nan 0.000 0.451 26 P HA -0.161 nan 4.420 nan 0.000 0.215 26 P C 0.533 177.762 177.300 -0.119 0.000 1.153 26 P CA 1.397 64.452 63.100 -0.076 0.000 0.853 26 P CB -0.147 31.413 31.700 -0.234 0.000 0.788 27 Y N -2.746 117.584 120.300 0.049 0.000 2.242 27 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 27 Y C 2.503 178.460 175.900 0.094 0.000 1.137 27 Y CA 0.854 58.972 58.100 0.030 0.000 1.181 27 Y CB -1.232 37.219 38.460 -0.016 0.000 0.989 27 Y HN 0.037 nan 8.280 nan 0.000 0.527 28 W N 0.912 122.291 121.300 0.131 0.000 2.354 28 W HA -0.189 4.471 4.660 -0.000 0.000 0.315 28 W C 1.699 178.239 176.519 0.034 0.000 1.206 28 W CA 1.617 59.005 57.345 0.071 0.000 1.290 28 W CB -0.794 28.700 29.460 0.055 0.000 1.152 28 W HN -0.002 nan 8.180 nan 0.000 0.489 29 L N 0.735 121.793 121.223 -0.275 0.000 2.129 29 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 29 L C 2.186 178.856 176.870 -0.334 0.000 1.087 29 L CA 1.721 56.251 54.840 -0.517 0.000 0.757 29 L CB -0.729 41.163 42.059 -0.279 0.000 0.896 29 L HN -0.015 nan 8.230 nan 0.000 0.434 30 K N -0.598 119.694 120.400 -0.180 0.000 2.374 30 K HA 0.238 4.558 4.320 -0.000 0.000 0.196 30 K C 0.608 177.160 176.600 -0.079 0.000 1.023 30 K CA -0.136 56.078 56.287 -0.123 0.000 1.103 30 K CB 0.485 32.930 32.500 -0.092 0.000 0.848 30 K HN 0.181 nan 8.250 nan 0.000 0.528 31 A N 1.371 124.150 122.820 -0.068 0.000 2.264 31 A HA 0.493 4.813 4.320 -0.000 0.000 0.304 31 A C 0.288 177.847 177.584 -0.041 0.000 1.100 31 A CA -0.312 51.720 52.037 -0.009 0.000 0.839 31 A CB 0.600 19.647 19.000 0.079 0.000 1.121 31 A HN 0.200 nan 8.150 nan 0.000 0.496 32 T N -2.757 111.794 114.554 -0.005 0.000 2.812 32 T HA 0.740 5.090 4.350 -0.000 0.000 0.294 32 T C 0.666 175.375 174.700 0.015 0.000 1.159 32 T CA 0.238 62.333 62.100 -0.009 0.000 1.008 32 T CB 0.835 69.692 68.868 -0.018 0.000 1.289 32 T HN 2.572 nan 8.240 nan 0.000 0.514 33 G N 0.960 109.766 108.800 0.011 0.000 2.582 33 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.288 33 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.288 33 G C 0.654 175.564 174.900 0.017 0.000 1.247 33 G CA 0.774 45.883 45.100 0.014 0.000 0.972 33 G HN 0.989 nan 8.290 nan 0.000 0.557 34 E N 0.560 120.766 120.200 0.010 0.000 2.153 34 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 34 E C 2.374 178.974 176.600 -0.000 0.000 0.988 34 E CA 1.545 57.941 56.400 -0.007 0.000 0.811 34 E CB -0.119 29.578 29.700 -0.006 0.000 0.746 34 E HN 0.587 nan 8.360 nan 0.000 0.466 35 E N 0.777 120.997 120.200 0.034 0.000 2.110 35 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 35 E C 1.919 178.580 176.600 0.101 0.000 0.988 35 E CA 0.814 57.255 56.400 0.067 0.000 0.804 35 E CB -0.154 29.595 29.700 0.082 0.000 0.745 35 E HN 0.115 nan 8.360 nan 0.000 0.458 36 R N 0.598 121.163 120.500 0.108 0.000 2.092 36 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 36 R C 2.117 178.546 176.300 0.216 0.000 1.119 36 R CA 1.192 57.417 56.100 0.207 0.000 0.970 36 R CB 0.045 30.422 30.300 0.129 0.000 0.864 36 R HN 0.065 nan 8.270 nan 0.000 0.440 37 R N 0.182 120.729 120.500 0.077 0.000 2.081 37 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 37 R C 2.342 178.576 176.300 -0.110 0.000 1.131 37 R CA 1.321 57.414 56.100 -0.011 0.000 0.960 37 R CB -0.466 29.796 30.300 -0.063 0.000 0.856 37 R HN 0.183 nan 8.270 nan 0.000 0.436 38 L N 1.168 122.312 121.223 -0.130 0.000 1.994 38 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 38 L C 1.939 178.742 176.870 -0.110 0.000 1.071 38 L CA 1.717 56.419 54.840 -0.229 0.000 0.745 38 L CB -0.446 41.507 42.059 -0.177 0.000 0.892 38 L HN 0.114 nan 8.230 nan 0.000 0.431 39 L N -0.766 120.482 121.223 0.042 0.000 2.083 39 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 39 L C 2.717 179.517 176.870 -0.116 0.000 1.083 39 L CA 1.757 56.653 54.840 0.093 0.000 0.752 39 L CB -0.634 41.579 42.059 0.257 0.000 0.899 39 L HN 0.494 nan 8.230 nan 0.000 0.433 40 Q N -0.058 119.606 119.800 -0.226 0.000 2.167 40 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 40 Q C 2.176 177.961 176.000 -0.358 0.000 0.970 40 Q CA 1.403 56.865 55.803 -0.568 0.000 0.855 40 Q CB -0.114 28.326 28.738 -0.496 0.000 0.911 40 Q HN 0.506 nan 8.270 nan 0.000 0.438 41 G N -0.153 108.502 108.800 -0.242 0.000 2.402 41 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 41 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 41 G C 1.377 176.178 174.900 -0.165 0.000 1.162 41 G CA 0.893 45.866 45.100 -0.213 0.000 0.777 41 G HN 0.282 nan 8.290 nan 0.000 0.539 42 V N 1.051 120.877 119.914 -0.148 0.000 2.427 42 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 42 V C 2.758 178.821 176.094 -0.052 0.000 1.051 42 V CA 1.265 63.515 62.300 -0.083 0.000 1.048 42 V CB -0.323 31.472 31.823 -0.047 0.000 0.666 42 V HN 0.378 nan 8.190 nan 0.000 0.456 43 I N -0.407 120.058 120.570 -0.175 0.000 2.226 43 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 43 I C 2.285 178.176 176.117 -0.377 0.000 1.100 43 I CA 1.666 62.754 61.300 -0.354 0.000 1.374 43 I CB -0.244 37.411 38.000 -0.575 0.000 1.057 43 I HN 0.268 nan 8.210 nan 0.000 0.413 44 L N -0.017 121.036 121.223 -0.284 0.000 2.141 44 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 44 L C 2.450 179.283 176.870 -0.061 0.000 1.094 44 L CA 1.066 55.799 54.840 -0.179 0.000 0.763 44 L CB -0.422 41.543 42.059 -0.156 0.000 0.908 44 L HN 0.274 nan 8.230 nan 0.000 0.437 45 L N -0.532 120.689 121.223 -0.002 0.000 2.056 45 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 45 L C 2.890 179.828 176.870 0.113 0.000 1.078 45 L CA 1.093 55.993 54.840 0.100 0.000 0.749 45 L CB -0.730 41.461 42.059 0.220 0.000 0.901 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 A N 0.127 123.068 122.820 0.202 0.000 1.902 46 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 46 A C 2.532 180.204 177.584 0.147 0.000 1.181 46 A CA 1.684 53.843 52.037 0.204 0.000 0.623 46 A CB -0.634 18.570 19.000 0.338 0.000 0.818 46 A HN 0.396 nan 8.150 nan 0.000 0.443 47 A N -0.074 122.829 122.820 0.138 0.000 1.902 47 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 47 A C 2.518 180.185 177.584 0.139 0.000 1.181 47 A CA 2.081 54.265 52.037 0.245 0.000 0.623 47 A CB -1.057 18.059 19.000 0.193 0.000 0.818 47 A HN 1.054 nan 8.150 nan 0.000 0.443 48 A N -0.201 122.641 122.820 0.036 0.000 1.883 48 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 48 A C 2.174 179.718 177.584 -0.067 0.000 1.186 48 A CA 1.641 53.671 52.037 -0.012 0.000 0.624 48 A CB -0.662 18.320 19.000 -0.029 0.000 0.822 48 A HN 0.478 nan 8.150 nan 0.000 0.444 49 L N -1.726 119.385 121.223 -0.187 0.000 2.141 49 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 49 L C 2.616 179.424 176.870 -0.103 0.000 1.094 49 L CA 1.579 56.201 54.840 -0.364 0.000 0.763 49 L CB -0.574 40.796 42.059 -1.148 0.000 0.908 49 L HN 0.639 nan 8.230 nan 0.000 0.437 50 H N -0.403 118.655 119.070 -0.020 0.000 2.389 50 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 50 H C 2.294 177.663 175.328 0.067 0.000 1.081 50 H CA 1.315 57.439 56.048 0.127 0.000 1.345 50 H CB 0.199 30.095 29.762 0.223 0.000 1.393 50 H HN 0.164 nan 8.280 nan 0.000 0.520 51 Q N 0.279 120.057 119.800 -0.036 0.000 2.096 51 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 51 Q C 2.455 178.387 176.000 -0.114 0.000 0.982 51 Q CA 1.431 57.176 55.803 -0.097 0.000 0.850 51 Q CB -0.290 28.436 28.738 -0.019 0.000 0.901 51 Q HN 0.305 nan 8.270 nan 0.000 0.422 52 R N 0.922 121.373 120.500 -0.082 0.000 2.096 52 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 52 R C 2.016 178.275 176.300 -0.069 0.000 1.127 52 R CA 1.488 57.547 56.100 -0.067 0.000 0.968 52 R CB -0.312 29.951 30.300 -0.062 0.000 0.861 52 R HN 0.010 nan 8.270 nan 0.000 0.440 53 R N -0.140 120.315 120.500 -0.076 0.000 2.120 53 R HA 0.051 4.391 4.340 -0.000 0.000 0.234 53 R C 1.416 177.643 176.300 -0.121 0.000 1.123 53 R CA 1.271 57.335 56.100 -0.060 0.000 0.975 53 R CB -0.283 30.018 30.300 0.002 0.000 0.866 53 R HN 0.323 nan 8.270 nan 0.000 0.446 54 L N -0.753 120.348 121.223 -0.204 0.000 2.612 54 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 54 L C 0.768 177.578 176.870 -0.100 0.000 1.140 54 L CA 0.371 55.106 54.840 -0.176 0.000 0.896 54 L CB 0.217 42.129 42.059 -0.245 0.000 1.065 54 L HN 0.522 nan 8.230 nan 0.000 0.447 55 G N 0.913 109.666 108.800 -0.078 0.000 2.149 55 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 55 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 55 G C 0.103 174.976 174.900 -0.045 0.000 1.018 55 G CA -0.204 44.865 45.100 -0.052 0.000 0.728 55 G HN 0.407 nan 8.290 nan 0.000 0.508 56 R N -0.893 119.576 120.500 -0.052 0.000 2.807 56 R HA 0.473 4.813 4.340 -0.000 0.000 0.276 56 R C -1.758 174.521 176.300 -0.034 0.000 0.979 56 R CA -1.977 54.100 56.100 -0.038 0.000 0.928 56 R CB 1.659 31.937 30.300 -0.037 0.000 1.191 56 R HN -0.061 nan 8.270 nan 0.000 0.471 57 P HA -0.203 nan 4.420 nan 0.000 0.216 57 P C 0.716 178.002 177.300 -0.023 0.000 1.157 57 P CA 2.248 65.336 63.100 -0.021 0.000 0.880 57 P CB 0.171 31.863 31.700 -0.014 0.000 0.791 58 G N -2.098 106.690 108.800 -0.019 0.000 2.168 58 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 58 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 58 G C 0.837 175.729 174.900 -0.013 0.000 0.977 58 G CA 0.528 45.618 45.100 -0.016 0.000 0.659 58 G HN 0.311 nan 8.290 nan 0.000 0.533 59 L N -0.590 120.627 121.223 -0.010 0.000 2.217 59 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 59 L C 2.862 179.730 176.870 -0.004 0.000 1.107 59 L CA 1.598 56.433 54.840 -0.007 0.000 0.783 59 L CB -0.395 41.660 42.059 -0.006 0.000 0.919 59 L HN 0.433 nan 8.230 nan 0.000 0.442 60 R N 0.883 121.382 120.500 -0.002 0.000 2.075 60 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 60 R C 1.854 178.153 176.300 -0.002 0.000 1.126 60 R CA 1.830 57.931 56.100 0.000 0.000 0.963 60 R CB -0.200 30.103 30.300 0.005 0.000 0.858 60 R HN 0.432 nan 8.270 nan 0.000 0.435 61 N N 0.140 118.839 118.700 -0.001 0.000 2.142 61 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 61 N C 1.728 177.229 175.510 -0.016 0.000 1.023 61 N CA 0.911 53.957 53.050 -0.008 0.000 0.852 61 N CB -0.066 38.423 38.487 0.004 0.000 0.998 61 N HN 0.114 nan 8.380 nan 0.000 0.424 62 L N 2.006 123.224 121.223 -0.009 0.000 2.046 62 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 62 L C 2.270 179.137 176.870 -0.004 0.000 1.077 62 L CA 1.590 56.427 54.840 -0.004 0.000 0.747 62 L CB -0.537 41.522 42.059 -0.000 0.000 0.896 62 L HN 0.045 nan 8.230 nan 0.000 0.432 63 R N -0.425 120.072 120.500 -0.005 0.000 2.081 63 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 63 R C 2.305 178.598 176.300 -0.012 0.000 1.131 63 R CA 1.756 57.853 56.100 -0.004 0.000 0.960 63 R CB -0.160 30.139 30.300 -0.002 0.000 0.856 63 R HN 0.380 nan 8.270 nan 0.000 0.436 64 K N -0.141 120.248 120.400 -0.019 0.000 2.097 64 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 64 K C 2.114 178.684 176.600 -0.050 0.000 1.050 64 K CA 1.184 57.452 56.287 -0.031 0.000 0.938 64 K CB -0.104 32.375 32.500 -0.035 0.000 0.718 64 K HN 0.239 nan 8.250 nan 0.000 0.442 65 A N 1.953 124.741 122.820 -0.053 0.000 1.877 65 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 65 A C 1.903 179.450 177.584 -0.063 0.000 1.186 65 A CA 1.604 53.599 52.037 -0.070 0.000 0.620 65 A CB -0.440 18.533 19.000 -0.045 0.000 0.822 65 A HN 0.319 nan 8.150 nan 0.000 0.443 66 E N -0.213 119.972 120.200 -0.026 0.000 2.110 66 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 66 E C 2.252 178.836 176.600 -0.027 0.000 0.988 66 E CA 0.894 57.289 56.400 -0.007 0.000 0.804 66 E CB -0.303 29.406 29.700 0.016 0.000 0.745 66 E HN 0.636 nan 8.360 nan 0.000 0.458 67 A N 1.551 124.352 122.820 -0.031 0.000 1.898 67 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 67 A C 2.072 179.623 177.584 -0.055 0.000 1.181 67 A CA 1.029 53.048 52.037 -0.031 0.000 0.620 67 A CB -0.168 18.819 19.000 -0.022 0.000 0.819 67 A HN 0.007 nan 8.150 nan 0.000 0.442 68 R N -0.456 119.994 120.500 -0.083 0.000 2.115 68 R HA 0.095 4.435 4.340 -0.000 0.000 0.226 68 R C 1.846 178.029 176.300 -0.195 0.000 1.100 68 R CA 0.921 56.952 56.100 -0.114 0.000 0.980 68 R CB -0.756 29.470 30.300 -0.124 0.000 0.875 68 R HN 0.584 nan 8.270 nan 0.000 0.445 69 L N 0.540 121.613 121.223 -0.251 0.000 2.375 69 L HA 0.095 4.435 4.340 -0.000 0.000 0.215 69 L C 1.168 177.846 176.870 -0.320 0.000 1.108 69 L CA 0.050 54.597 54.840 -0.489 0.000 0.830 69 L CB -0.205 41.498 42.059 -0.595 0.000 0.959 69 L HN 0.140 nan 8.230 nan 0.000 0.457 70 E N 1.044 121.180 120.200 -0.107 0.000 2.558 70 E HA -0.002 4.348 4.350 -0.000 0.000 0.255 70 E C 1.033 177.636 176.600 0.004 0.000 0.968 70 E CA 0.819 57.220 56.400 0.002 0.000 0.939 70 E CB 0.274 29.979 29.700 0.009 0.000 0.921 70 E HN 0.362 nan 8.360 nan 0.000 0.477 71 G N 3.800 112.645 108.800 0.074 0.000 2.179 71 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 71 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 71 G C 0.243 175.188 174.900 0.075 0.000 0.977 71 G CA 0.243 45.383 45.100 0.066 0.000 0.641 71 G HN 0.486 nan 8.290 nan 0.000 0.533 72 L N 2.332 123.602 121.223 0.078 0.000 2.395 72 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 72 L C -0.977 176.073 176.870 0.300 0.000 1.133 72 L CA -1.897 52.988 54.840 0.075 0.000 0.812 72 L CB 0.719 42.646 42.059 -0.220 0.000 1.125 72 L HN 0.030 nan 8.230 nan 0.000 0.452 73 P HA 0.083 nan 4.420 nan 0.000 0.274 73 P C -1.164 176.345 177.300 0.348 0.000 1.237 73 P CA -0.482 62.743 63.100 0.209 0.000 0.793 73 P CB 1.457 33.227 31.700 0.116 0.000 0.977 74 C N 3.403 122.788 119.300 0.141 0.000 2.551 74 C HA 0.530 4.990 4.460 -0.000 0.000 0.332 74 C C -2.156 172.773 174.990 -0.101 0.000 1.139 74 C CA -1.364 57.632 59.018 -0.037 0.000 1.328 74 C CB 0.601 28.011 27.740 -0.550 0.000 1.903 74 C HN 0.608 nan 8.230 nan 0.000 0.459 75 P HA 0.491 nan 4.420 nan 0.000 0.275 75 P C -1.016 176.334 177.300 0.083 0.000 1.266 75 P CA -0.265 62.809 63.100 -0.044 0.000 0.793 75 P CB 1.058 32.710 31.700 -0.080 0.000 1.074 79 L N 1.382 122.424 121.223 -0.302 0.000 2.307 79 L HA 0.767 5.107 4.340 -0.000 0.000 0.284 79 L C -0.977 175.705 176.870 -0.313 0.000 1.023 79 L CA -0.907 53.595 54.840 -0.564 0.000 0.810 79 L CB 1.870 43.179 42.059 -1.249 0.000 1.231 79 L HN -0.009 nan 8.230 nan 0.000 0.423 80 D N 4.639 124.841 120.400 -0.331 0.000 2.517 80 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 80 D C 0.836 176.915 176.300 -0.368 0.000 1.158 80 D CA -0.325 53.469 54.000 -0.342 0.000 0.992 80 D CB 0.185 40.816 40.800 -0.282 0.000 1.058 80 D HN 0.604 nan 8.370 nan 0.000 0.516 81 W N 3.306 124.417 121.300 -0.314 0.000 2.519 81 W HA -0.030 4.630 4.660 -0.000 0.000 0.266 81 W C 1.039 177.427 176.519 -0.218 0.000 1.253 81 W CA -0.370 56.786 57.345 -0.315 0.000 1.274 81 W CB -0.498 28.792 29.460 -0.283 0.000 1.114 81 W HN 0.193 nan 8.180 nan 0.000 0.596 82 R N 1.374 121.332 120.500 -0.903 0.000 2.083 82 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 82 R C 2.306 178.429 176.300 -0.294 0.000 1.137 82 R CA 1.869 57.539 56.100 -0.717 0.000 0.951 82 R CB -1.155 28.675 30.300 -0.783 0.000 0.851 82 R HN 0.176 nan 8.270 nan 0.000 0.434 83 S N 1.336 116.873 115.700 -0.272 0.000 2.368 83 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 83 S C 2.098 176.652 174.600 -0.077 0.000 1.030 83 S CA 0.909 59.019 58.200 -0.151 0.000 0.999 83 S CB -0.181 62.928 63.200 -0.152 0.000 0.844 83 S HN 0.229 nan 8.310 nan 0.000 0.459 84 L N 0.610 121.747 121.223 -0.142 0.000 2.046 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 84 L C 2.431 179.348 176.870 0.078 0.000 1.077 84 L CA 0.854 55.609 54.840 -0.142 0.000 0.747 84 L CB -0.617 41.143 42.059 -0.498 0.000 0.896 84 L HN 0.301 nan 8.230 nan 0.000 0.432 85 L N 0.058 121.323 121.223 0.069 0.000 2.017 85 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 85 L C 2.552 179.477 176.870 0.092 0.000 1.073 85 L CA 1.785 56.697 54.840 0.121 0.000 0.745 85 L CB -0.603 41.560 42.059 0.173 0.000 0.894 85 L HN 0.230 nan 8.230 nan 0.000 0.432 86 Q N -0.716 119.111 119.800 0.046 0.000 2.124 86 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 86 Q C 2.205 178.245 176.000 0.067 0.000 0.977 86 Q CA 1.876 57.699 55.803 0.034 0.000 0.850 86 Q CB -0.262 28.472 28.738 -0.006 0.000 0.901 86 Q HN 0.665 nan 8.270 nan 0.000 0.429 87 E N 0.341 120.610 120.200 0.115 0.000 2.072 87 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 87 E C 1.916 178.606 176.600 0.149 0.000 0.985 87 E CA 0.862 57.358 56.400 0.161 0.000 0.801 87 E CB -0.030 29.843 29.700 0.288 0.000 0.750 87 E HN 0.352 nan 8.360 nan 0.000 0.452 88 A N 1.402 124.337 122.820 0.193 0.000 1.877 88 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 88 A C 2.163 179.771 177.584 0.039 0.000 1.186 88 A CA 1.447 53.549 52.037 0.109 0.000 0.620 88 A CB -0.450 18.652 19.000 0.171 0.000 0.822 88 A HN 0.169 nan 8.150 nan 0.000 0.443 89 R N -1.018 119.513 120.500 0.051 0.000 2.081 89 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 89 R C 2.542 178.853 176.300 0.018 0.000 1.131 89 R CA 1.610 57.727 56.100 0.028 0.000 0.960 89 R CB -0.318 30.000 30.300 0.031 0.000 0.856 89 R HN 0.616 nan 8.270 nan 0.000 0.436 90 R N 1.089 121.605 120.500 0.026 0.000 2.073 90 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 90 R C 2.143 178.449 176.300 0.010 0.000 1.134 90 R CA 1.526 57.638 56.100 0.020 0.000 0.952 90 R CB -0.027 30.290 30.300 0.029 0.000 0.850 90 R HN 0.114 nan 8.270 nan 0.000 0.433 91 R N 0.061 120.564 120.500 0.005 0.000 2.115 91 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 91 R C 2.007 178.289 176.300 -0.030 0.000 1.111 91 R CA 1.028 57.119 56.100 -0.015 0.000 0.976 91 R CB -0.117 30.158 30.300 -0.042 0.000 0.870 91 R HN 0.301 nan 8.270 nan 0.000 0.445 92 L N -0.171 121.033 121.223 -0.032 0.000 2.599 92 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 92 L C 0.900 177.760 176.870 -0.018 0.000 1.141 92 L CA 0.236 55.056 54.840 -0.033 0.000 0.877 92 L CB 0.104 42.141 42.059 -0.036 0.000 1.009 92 L HN 0.395 nan 8.230 nan 0.000 0.447 93 G N 0.593 109.387 108.800 -0.010 0.000 2.221 93 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.265 93 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.265 93 G C 0.271 175.170 174.900 -0.003 0.000 1.041 93 G CA 0.271 45.368 45.100 -0.005 0.000 0.807 93 G HN 0.515 nan 8.290 nan 0.000 0.502 94 A N 0.000 122.820 122.820 -0.001 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.038 52.037 0.002 0.000 0.836 94 A CB 0.000 19.002 19.000 0.003 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486