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_A 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 0.000 175.690 176.094 -0.674 0.000 1.182 2 V CA 0.000 62.146 62.300 -0.257 0.000 1.235 2 V CB 0.000 31.735 31.823 -0.147 0.000 1.184 3 P HA 0.338 nan 4.420 nan 0.000 0.272 3 P C -1.077 175.651 177.300 -0.953 0.000 1.230 3 P CA 0.155 62.407 63.100 -1.413 0.000 0.788 3 P CB 0.376 30.998 31.700 -1.796 0.000 0.949 4 D N 1.078 121.111 120.400 -0.613 0.000 2.468 4 D HA 0.049 4.689 4.640 -0.000 0.000 0.218 4 D C 0.447 176.575 176.300 -0.288 0.000 1.155 4 D CA -0.301 53.499 54.000 -0.333 0.000 0.924 4 D CB -0.088 40.621 40.800 -0.152 0.000 1.029 4 D HN 0.338 nan 8.370 nan 0.000 0.515 5 W N 2.014 123.271 121.300 -0.072 0.000 2.341 5 W HA -0.145 4.515 4.660 -0.000 0.000 0.283 5 W C 2.045 178.548 176.519 -0.027 0.000 1.215 5 W CA -0.080 57.231 57.345 -0.056 0.000 1.211 5 W CB 0.275 29.698 29.460 -0.062 0.000 1.131 5 W HN 0.375 nan 8.180 nan 0.000 0.552 6 E N 0.253 120.552 120.200 0.166 0.000 2.110 6 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 6 E C 1.844 178.500 176.600 0.093 0.000 0.988 6 E CA 1.412 57.880 56.400 0.113 0.000 0.804 6 E CB -0.544 29.199 29.700 0.071 0.000 0.745 6 E HN 0.528 nan 8.360 nan 0.000 0.458 7 E N 0.689 120.923 120.200 0.056 0.000 2.047 7 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 7 E C 2.150 178.802 176.600 0.086 0.000 0.987 7 E CA 1.006 57.435 56.400 0.047 0.000 0.799 7 E CB 0.242 29.945 29.700 0.006 0.000 0.752 7 E HN -0.000 nan 8.360 nan 0.000 0.449 8 V N 1.661 121.636 119.914 0.102 0.000 2.295 8 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 8 V C 2.552 178.802 176.094 0.260 0.000 1.049 8 V CA 1.467 63.878 62.300 0.185 0.000 1.024 8 V CB -0.495 31.473 31.823 0.242 0.000 0.648 8 V HN 0.341 nan 8.190 nan 0.000 0.447 9 L N 0.470 121.837 121.223 0.239 0.000 2.131 9 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 9 L C 2.604 179.611 176.870 0.228 0.000 1.092 9 L CA 1.640 56.608 54.840 0.213 0.000 0.759 9 L CB -1.054 41.085 42.059 0.132 0.000 0.903 9 L HN 0.493 nan 8.230 nan 0.000 0.435 10 G N -0.113 108.786 108.800 0.165 0.000 2.408 10 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 10 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 10 G C 1.614 176.591 174.900 0.128 0.000 1.150 10 G CA 0.414 45.590 45.100 0.127 0.000 0.776 10 G HN 0.234 nan 8.290 nan 0.000 0.542 11 L N -0.927 120.387 121.223 0.151 0.000 2.095 11 L HA 0.032 4.372 4.340 -0.000 0.000 0.204 11 L C 2.667 179.618 176.870 0.136 0.000 1.080 11 L CA 0.702 55.612 54.840 0.118 0.000 0.759 11 L CB -0.443 41.693 42.059 0.128 0.000 0.914 11 L HN 0.410 nan 8.230 nan 0.000 0.439 12 W N 2.009 123.348 121.300 0.064 0.000 2.335 12 W HA -0.215 4.445 4.660 -0.001 0.000 0.311 12 W C 2.457 179.006 176.519 0.049 0.000 1.213 12 W CA 1.596 59.008 57.345 0.112 0.000 1.274 12 W CB -0.279 29.291 29.460 0.183 0.000 1.148 12 W HN 0.105 nan 8.180 nan 0.000 0.498 13 R N 0.211 120.900 120.500 0.315 0.000 2.096 13 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 13 R C 2.345 178.644 176.300 -0.003 0.000 1.127 13 R CA 1.607 57.809 56.100 0.171 0.000 0.968 13 R CB -0.832 29.576 30.300 0.180 0.000 0.861 13 R HN 0.146 nan 8.270 nan 0.000 0.440 14 A N 0.038 122.839 122.820 -0.031 0.000 2.206 14 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 14 A C 1.443 178.899 177.584 -0.213 0.000 1.158 14 A CA 0.897 52.884 52.037 -0.084 0.000 0.761 14 A CB -0.135 18.839 19.000 -0.044 0.000 0.801 14 A HN 0.475 nan 8.150 nan 0.000 0.473 15 G N -0.656 107.894 108.800 -0.416 0.000 2.136 15 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.242 15 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.242 15 G C 0.291 174.675 174.900 -0.860 0.000 0.989 15 G CA 0.193 44.783 45.100 -0.850 0.000 0.682 15 G HN 0.573 nan 8.290 nan 0.000 0.522 16 R N 0.312 120.523 120.500 -0.481 0.000 3.701 16 R HA 0.342 4.682 4.340 -0.000 0.000 0.210 16 R C 0.873 177.092 176.300 -0.135 0.000 1.598 16 R CA -0.504 55.464 56.100 -0.221 0.000 1.427 16 R CB -0.157 30.105 30.300 -0.063 0.000 1.339 16 R HN 0.396 nan 8.270 nan 0.000 0.720 17 Y N -0.217 120.106 120.300 0.039 0.000 2.293 17 Y HA -0.269 4.281 4.550 -0.000 0.000 0.291 17 Y C 2.066 178.002 175.900 0.060 0.000 1.137 17 Y CA 0.778 58.903 58.100 0.042 0.000 1.202 17 Y CB -0.491 37.981 38.460 0.021 0.000 0.990 17 Y HN 0.447 nan 8.280 nan 0.000 0.537 18 Y N 1.168 121.486 120.300 0.030 0.000 2.200 18 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 18 Y C 1.986 177.935 175.900 0.082 0.000 1.137 18 Y CA 1.650 59.727 58.100 -0.038 0.000 1.163 18 Y CB -0.314 38.069 38.460 -0.127 0.000 0.988 18 Y HN 0.192 nan 8.280 nan 0.000 0.518 19 E N -0.884 119.326 120.200 0.017 0.000 2.150 19 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 19 E C 2.254 178.858 176.600 0.007 0.000 0.985 19 E CA 1.288 57.668 56.400 -0.032 0.000 0.814 19 E CB -0.167 29.562 29.700 0.049 0.000 0.752 19 E HN 0.315 nan 8.360 nan 0.000 0.466 20 V N 1.411 121.392 119.914 0.112 0.000 2.343 20 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 20 V C 2.408 178.576 176.094 0.125 0.000 1.051 20 V CA 1.954 64.366 62.300 0.188 0.000 1.036 20 V CB -0.627 31.420 31.823 0.373 0.000 0.654 20 V HN 0.455 nan 8.190 nan 0.000 0.451 21 H N 0.285 119.348 119.070 -0.012 0.000 2.319 21 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 21 H C 2.372 177.622 175.328 -0.129 0.000 1.092 21 H CA 1.927 57.929 56.048 -0.078 0.000 1.302 21 H CB 0.118 29.791 29.762 -0.148 0.000 1.373 21 H HN 0.387 nan 8.280 nan 0.000 0.497 22 E N 0.352 120.455 120.200 -0.162 0.000 2.085 22 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 22 E C 2.616 179.157 176.600 -0.099 0.000 0.994 22 E CA 0.933 57.229 56.400 -0.174 0.000 0.801 22 E CB -0.320 29.238 29.700 -0.238 0.000 0.743 22 E HN 0.340 nan 8.360 nan 0.000 0.453 23 V N 1.240 121.128 119.914 -0.043 0.000 2.358 23 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 23 V C 2.455 178.613 176.094 0.108 0.000 1.047 23 V CA 1.268 63.586 62.300 0.030 0.000 1.035 23 V CB -0.395 31.454 31.823 0.042 0.000 0.658 23 V HN 0.191 nan 8.190 nan 0.000 0.452 24 L N -0.426 120.835 121.223 0.063 0.000 2.240 24 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 24 L C 2.490 179.437 176.870 0.129 0.000 1.106 24 L CA 1.152 56.077 54.840 0.142 0.000 0.793 24 L CB -0.548 41.567 42.059 0.093 0.000 0.927 24 L HN 0.398 nan 8.230 nan 0.000 0.446 25 E N 0.898 121.059 120.200 -0.065 0.000 2.086 25 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 25 E C -0.582 176.095 176.600 0.129 0.000 1.012 25 E CA 1.718 58.124 56.400 0.009 0.000 0.812 25 E CB -0.524 29.067 29.700 -0.182 0.000 0.743 25 E HN 0.313 nan 8.360 nan 0.000 0.453 26 P HA -0.147 nan 4.420 nan 0.000 0.217 26 P C 0.533 177.721 177.300 -0.187 0.000 1.150 26 P CA 1.280 64.281 63.100 -0.165 0.000 0.832 26 P CB -0.114 31.389 31.700 -0.328 0.000 0.787 27 Y N -2.393 117.910 120.300 0.005 0.000 2.200 27 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 27 Y C 2.511 178.443 175.900 0.053 0.000 1.137 27 Y CA 0.873 58.973 58.100 0.001 0.000 1.163 27 Y CB -1.434 37.009 38.460 -0.028 0.000 0.988 27 Y HN 0.025 nan 8.280 nan 0.000 0.518 28 W N 0.870 122.225 121.300 0.092 0.000 2.335 28 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 28 W C 1.671 178.198 176.519 0.012 0.000 1.213 28 W CA 1.766 59.137 57.345 0.043 0.000 1.274 28 W CB -0.748 28.720 29.460 0.013 0.000 1.148 28 W HN 0.019 nan 8.180 nan 0.000 0.498 29 L N 0.864 121.871 121.223 -0.360 0.000 2.079 29 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 29 L C 2.387 179.009 176.870 -0.412 0.000 1.081 29 L CA 1.479 55.938 54.840 -0.634 0.000 0.752 29 L CB -0.768 41.106 42.059 -0.308 0.000 0.896 29 L HN -0.120 nan 8.230 nan 0.000 0.433 30 K N -0.175 120.089 120.400 -0.227 0.000 2.393 30 K HA 0.251 4.571 4.320 -0.000 0.000 0.193 30 K C 0.696 177.231 176.600 -0.109 0.000 1.026 30 K CA 0.247 56.444 56.287 -0.151 0.000 1.064 30 K CB -0.014 32.426 32.500 -0.100 0.000 0.833 30 K HN 0.167 nan 8.250 nan 0.000 0.521 31 A N 0.937 123.692 122.820 -0.107 0.000 2.313 31 A HA 0.401 4.721 4.320 -0.000 0.000 0.261 31 A C 0.228 177.768 177.584 -0.073 0.000 1.090 31 A CA 0.096 52.109 52.037 -0.041 0.000 0.807 31 A CB 0.615 19.641 19.000 0.043 0.000 1.055 31 A HN 0.113 nan 8.150 nan 0.000 0.492 32 T N -1.480 113.059 114.554 -0.026 0.000 2.864 32 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 32 T C 0.616 175.316 174.700 -0.001 0.000 1.166 32 T CA 1.106 63.190 62.100 -0.027 0.000 1.007 32 T CB 0.767 69.617 68.868 -0.029 0.000 1.219 32 T HN 2.594 nan 8.240 nan 0.000 0.506 33 G N 2.186 110.985 108.800 -0.002 0.000 2.614 33 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.303 33 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.303 33 G C 0.735 175.639 174.900 0.007 0.000 1.270 33 G CA 1.077 46.179 45.100 0.003 0.000 0.988 33 G HN 0.854 nan 8.290 nan 0.000 0.551 34 E N 0.532 120.732 120.200 0.001 0.000 2.153 34 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 34 E C 2.439 179.035 176.600 -0.007 0.000 0.988 34 E CA 1.283 57.673 56.400 -0.015 0.000 0.811 34 E CB -0.110 29.580 29.700 -0.017 0.000 0.746 34 E HN 0.703 nan 8.360 nan 0.000 0.466 35 E N 0.592 120.807 120.200 0.025 0.000 2.110 35 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 35 E C 2.156 178.811 176.600 0.092 0.000 0.988 35 E CA 0.590 57.026 56.400 0.059 0.000 0.804 35 E CB -0.033 29.709 29.700 0.069 0.000 0.745 35 E HN 0.092 nan 8.360 nan 0.000 0.458 36 R N 0.991 121.543 120.500 0.086 0.000 2.075 36 R HA -0.081 4.258 4.340 -0.000 0.000 0.232 36 R C 2.222 178.641 176.300 0.198 0.000 1.126 36 R CA 1.116 57.312 56.100 0.161 0.000 0.963 36 R CB 0.081 30.430 30.300 0.081 0.000 0.858 36 R HN 0.020 nan 8.270 nan 0.000 0.435 37 R N 0.213 120.760 120.500 0.078 0.000 2.096 37 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 37 R C 2.328 178.590 176.300 -0.063 0.000 1.127 37 R CA 1.310 57.416 56.100 0.010 0.000 0.968 37 R CB -0.438 29.829 30.300 -0.055 0.000 0.861 37 R HN 0.186 nan 8.270 nan 0.000 0.440 38 L N 1.074 122.248 121.223 -0.082 0.000 1.994 38 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 38 L C 1.934 178.786 176.870 -0.029 0.000 1.071 38 L CA 1.689 56.435 54.840 -0.157 0.000 0.745 38 L CB -0.439 41.548 42.059 -0.121 0.000 0.892 38 L HN 0.116 nan 8.230 nan 0.000 0.431 39 L N -0.766 120.525 121.223 0.114 0.000 2.012 39 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 39 L C 2.703 179.608 176.870 0.059 0.000 1.073 39 L CA 1.662 56.617 54.840 0.192 0.000 0.748 39 L CB -0.622 41.625 42.059 0.313 0.000 0.891 39 L HN 0.418 nan 8.230 nan 0.000 0.431 40 Q N 0.236 120.040 119.800 0.007 0.000 2.084 40 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 40 Q C 2.096 178.005 176.000 -0.152 0.000 0.978 40 Q CA 1.911 57.565 55.803 -0.249 0.000 0.844 40 Q CB -0.533 28.107 28.738 -0.163 0.000 0.898 40 Q HN 0.399 nan 8.270 nan 0.000 0.426 41 G N -0.405 108.335 108.800 -0.100 0.000 2.440 41 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 41 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 41 G C 1.432 176.302 174.900 -0.050 0.000 1.154 41 G CA 1.083 46.122 45.100 -0.102 0.000 0.767 41 G HN 0.310 nan 8.290 nan 0.000 0.552 42 V N 1.071 120.965 119.914 -0.032 0.000 2.358 42 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 42 V C 2.778 178.939 176.094 0.112 0.000 1.047 42 V CA 1.415 63.732 62.300 0.029 0.000 1.035 42 V CB -0.353 31.498 31.823 0.047 0.000 0.658 42 V HN 0.391 nan 8.190 nan 0.000 0.452 43 I N -0.456 120.141 120.570 0.045 0.000 2.226 43 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 43 I C 2.302 178.448 176.117 0.048 0.000 1.100 43 I CA 1.634 62.959 61.300 0.041 0.000 1.374 43 I CB -0.270 37.649 38.000 -0.134 0.000 1.057 43 I HN 0.266 nan 8.210 nan 0.000 0.413 44 L N -0.001 121.213 121.223 -0.015 0.000 2.093 44 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 44 L C 2.460 179.346 176.870 0.027 0.000 1.085 44 L CA 1.131 55.964 54.840 -0.013 0.000 0.755 44 L CB -0.403 41.631 42.059 -0.043 0.000 0.904 44 L HN 0.262 nan 8.230 nan 0.000 0.435 45 L N -0.633 120.637 121.223 0.079 0.000 2.056 45 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 45 L C 2.887 179.788 176.870 0.052 0.000 1.078 45 L CA 1.066 55.981 54.840 0.124 0.000 0.749 45 L CB -0.745 41.480 42.059 0.276 0.000 0.901 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 A N 0.187 123.092 122.820 0.141 0.000 1.902 46 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 46 A C 2.528 180.038 177.584 -0.124 0.000 1.181 46 A CA 1.806 53.812 52.037 -0.051 0.000 0.623 46 A CB -0.673 18.486 19.000 0.265 0.000 0.818 46 A HN 0.406 nan 8.150 nan 0.000 0.443 47 A N -0.242 122.580 122.820 0.004 0.000 1.902 47 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 47 A C 2.492 180.074 177.584 -0.003 0.000 1.181 47 A CA 2.005 54.057 52.037 0.025 0.000 0.623 47 A CB -0.948 18.063 19.000 0.019 0.000 0.818 47 A HN 1.034 nan 8.150 nan 0.000 0.443 48 A N -0.309 122.481 122.820 -0.049 0.000 1.898 48 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 48 A C 2.156 179.668 177.584 -0.119 0.000 1.181 48 A CA 1.449 53.450 52.037 -0.061 0.000 0.620 48 A CB -0.561 18.412 19.000 -0.044 0.000 0.819 48 A HN 0.460 nan 8.150 nan 0.000 0.442 49 L N -1.636 119.431 121.223 -0.259 0.000 2.093 49 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 49 L C 2.621 179.362 176.870 -0.215 0.000 1.085 49 L CA 1.627 56.234 54.840 -0.389 0.000 0.755 49 L CB -0.573 40.895 42.059 -0.985 0.000 0.904 49 L HN 0.641 nan 8.230 nan 0.000 0.435 50 H N -0.408 118.531 119.070 -0.218 0.000 2.389 50 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 50 H C 2.302 177.627 175.328 -0.005 0.000 1.081 50 H CA 1.431 57.491 56.048 0.019 0.000 1.345 50 H CB 0.226 30.030 29.762 0.069 0.000 1.393 50 H HN 0.161 nan 8.280 nan 0.000 0.520 51 Q N 0.177 119.920 119.800 -0.095 0.000 2.119 51 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 51 Q C 2.483 178.406 176.000 -0.128 0.000 0.972 51 Q CA 1.335 57.060 55.803 -0.129 0.000 0.847 51 Q CB -0.275 28.435 28.738 -0.046 0.000 0.903 51 Q HN 0.347 nan 8.270 nan 0.000 0.433 52 R N 1.334 121.774 120.500 -0.099 0.000 2.096 52 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 52 R C 2.093 178.345 176.300 -0.080 0.000 1.127 52 R CA 1.683 57.737 56.100 -0.076 0.000 0.968 52 R CB -0.406 29.856 30.300 -0.063 0.000 0.861 52 R HN 0.161 nan 8.270 nan 0.000 0.440 53 R N 0.128 120.572 120.500 -0.093 0.000 2.105 53 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 53 R C 1.519 177.749 176.300 -0.115 0.000 1.135 53 R CA 1.683 57.735 56.100 -0.080 0.000 0.967 53 R CB -0.298 29.972 30.300 -0.050 0.000 0.861 53 R HN 0.347 nan 8.270 nan 0.000 0.442 54 L N 0.052 121.166 121.223 -0.182 0.000 2.599 54 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 54 L C 1.047 177.860 176.870 -0.095 0.000 1.141 54 L CA 0.501 55.249 54.840 -0.154 0.000 0.877 54 L CB 0.195 42.128 42.059 -0.211 0.000 1.009 54 L HN 0.589 nan 8.230 nan 0.000 0.447 55 G N 0.810 109.563 108.800 -0.079 0.000 2.160 55 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 55 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 55 G C 0.241 175.112 174.900 -0.049 0.000 1.008 55 G CA -0.020 45.048 45.100 -0.054 0.000 0.724 55 G HN 0.408 nan 8.290 nan 0.000 0.514 56 R N -0.360 120.105 120.500 -0.059 0.000 2.787 56 R HA 0.516 4.855 4.340 -0.000 0.000 0.271 56 R C -2.691 173.585 176.300 -0.039 0.000 0.993 56 R CA -2.181 53.892 56.100 -0.046 0.000 0.993 56 R CB 1.111 31.382 30.300 -0.049 0.000 1.155 56 R HN -0.003 nan 8.270 nan 0.000 0.486 57 P HA 0.019 nan 4.420 nan 0.000 0.263 57 P C 0.032 177.318 177.300 -0.023 0.000 1.195 57 P CA 0.413 63.500 63.100 -0.022 0.000 0.762 57 P CB 0.650 32.341 31.700 -0.015 0.000 0.799 58 G N 1.899 110.684 108.800 -0.024 0.000 3.342 58 G HA2 0.026 3.985 3.960 -0.000 0.000 0.252 58 G HA3 0.026 3.985 3.960 -0.000 0.000 0.252 58 G C 1.000 175.890 174.900 -0.017 0.000 1.011 58 G CA -0.109 44.977 45.100 -0.024 0.000 0.869 58 G HN 0.368 nan 8.290 nan 0.000 0.514 59 L N 0.273 121.489 121.223 -0.012 0.000 2.265 59 L HA 0.044 4.383 4.340 -0.000 0.000 0.215 59 L C 2.736 179.604 176.870 -0.003 0.000 1.117 59 L CA 0.881 55.718 54.840 -0.006 0.000 0.782 59 L CB -0.111 41.946 42.059 -0.004 0.000 0.914 59 L HN 0.191 nan 8.230 nan 0.000 0.441 60 R N 0.475 120.973 120.500 -0.005 0.000 2.073 60 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 60 R C 1.899 178.196 176.300 -0.004 0.000 1.120 60 R CA 1.523 57.621 56.100 -0.003 0.000 0.967 60 R CB -0.104 30.194 30.300 -0.003 0.000 0.862 60 R HN 0.435 nan 8.270 nan 0.000 0.436 61 N N 0.152 118.848 118.700 -0.007 0.000 2.244 61 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 61 N C 1.628 177.135 175.510 -0.006 0.000 1.016 61 N CA 0.622 53.667 53.050 -0.009 0.000 0.866 61 N CB 0.023 38.504 38.487 -0.011 0.000 0.980 61 N HN 0.095 nan 8.380 nan 0.000 0.430 62 L N 1.408 122.630 121.223 -0.001 0.000 2.027 62 L HA -0.044 4.295 4.340 -0.000 0.000 0.206 62 L C 2.007 178.883 176.870 0.010 0.000 1.074 62 L CA 1.635 56.481 54.840 0.009 0.000 0.745 62 L CB -0.328 41.738 42.059 0.011 0.000 0.898 62 L HN -0.093 nan 8.230 nan 0.000 0.433 63 R N 0.067 120.570 120.500 0.006 0.000 2.096 63 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 63 R C 2.352 178.652 176.300 -0.001 0.000 1.127 63 R CA 1.455 57.558 56.100 0.005 0.000 0.968 63 R CB -0.586 29.717 30.300 0.005 0.000 0.861 63 R HN 0.383 nan 8.270 nan 0.000 0.440 64 K N -0.375 120.022 120.400 -0.005 0.000 2.057 64 K HA -0.060 4.259 4.320 -0.000 0.000 0.207 64 K C 1.887 178.473 176.600 -0.023 0.000 1.049 64 K CA 1.384 57.663 56.287 -0.012 0.000 0.931 64 K CB -0.123 32.368 32.500 -0.015 0.000 0.714 64 K HN 0.194 nan 8.250 nan 0.000 0.440 65 A N 1.310 124.117 122.820 -0.021 0.000 1.908 65 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 65 A C 1.838 179.399 177.584 -0.039 0.000 1.181 65 A CA 1.755 53.774 52.037 -0.030 0.000 0.627 65 A CB -0.493 18.507 19.000 -0.001 0.000 0.818 65 A HN 0.418 nan 8.150 nan 0.000 0.445 66 E N -0.401 119.793 120.200 -0.010 0.000 2.110 66 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 66 E C 2.269 178.853 176.600 -0.026 0.000 0.988 66 E CA 0.928 57.328 56.400 -0.000 0.000 0.804 66 E CB -0.268 29.447 29.700 0.024 0.000 0.745 66 E HN 0.635 nan 8.360 nan 0.000 0.458 67 A N 1.323 124.127 122.820 -0.026 0.000 1.969 67 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 67 A C 2.032 179.581 177.584 -0.058 0.000 1.169 67 A CA 0.891 52.910 52.037 -0.029 0.000 0.635 67 A CB -0.147 18.843 19.000 -0.016 0.000 0.810 67 A HN 0.011 nan 8.150 nan 0.000 0.445 68 R N -0.357 120.097 120.500 -0.078 0.000 2.090 68 R HA 0.055 4.394 4.340 -0.000 0.000 0.228 68 R C 1.869 178.042 176.300 -0.212 0.000 1.110 68 R CA 1.091 57.126 56.100 -0.109 0.000 0.973 68 R CB -0.763 29.479 30.300 -0.097 0.000 0.869 68 R HN 0.578 nan 8.270 nan 0.000 0.440 69 L N 0.596 121.647 121.223 -0.287 0.000 2.341 69 L HA 0.047 4.386 4.340 -0.000 0.000 0.214 69 L C 0.692 177.293 176.870 -0.449 0.000 1.115 69 L CA -0.074 54.406 54.840 -0.601 0.000 0.820 69 L CB -0.256 41.392 42.059 -0.685 0.000 0.944 69 L HN -0.001 nan 8.230 nan 0.000 0.452 70 E N 1.105 121.207 120.200 -0.164 0.000 2.606 70 E HA 0.114 4.464 4.350 -0.000 0.000 0.248 70 E C 1.117 177.705 176.600 -0.020 0.000 1.005 70 E CA 1.011 57.393 56.400 -0.029 0.000 0.946 70 E CB 0.030 29.725 29.700 -0.009 0.000 0.928 70 E HN 0.334 nan 8.360 nan 0.000 0.494 71 G N 3.687 112.525 108.800 0.064 0.000 2.176 71 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 71 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 71 G C 0.204 175.146 174.900 0.071 0.000 0.979 71 G CA 0.186 45.325 45.100 0.066 0.000 0.641 71 G HN 0.487 nan 8.290 nan 0.000 0.530 72 L N 2.416 123.665 121.223 0.042 0.000 2.417 72 L HA 0.368 4.707 4.340 -0.000 0.000 0.268 72 L C -0.954 176.088 176.870 0.287 0.000 1.158 72 L CA -1.746 53.116 54.840 0.038 0.000 0.819 72 L CB 0.479 42.360 42.059 -0.296 0.000 1.112 72 L HN 0.040 nan 8.230 nan 0.000 0.458 73 P HA 0.063 nan 4.420 nan 0.000 0.274 73 P C -1.091 176.424 177.300 0.358 0.000 1.237 73 P CA -0.458 62.766 63.100 0.206 0.000 0.793 73 P CB 1.326 33.092 31.700 0.110 0.000 0.977 74 C N 3.496 122.891 119.300 0.159 0.000 2.642 74 C HA 0.503 4.963 4.460 -0.000 0.000 0.344 74 C C -2.156 172.776 174.990 -0.097 0.000 1.110 74 C CA -1.341 57.667 59.018 -0.017 0.000 1.298 74 C CB 0.573 28.008 27.740 -0.509 0.000 1.827 74 C HN 0.607 nan 8.230 nan 0.000 0.467 75 P HA 0.475 nan 4.420 nan 0.000 0.274 75 P C -0.972 176.363 177.300 0.058 0.000 1.260 75 P CA -0.246 62.821 63.100 -0.055 0.000 0.793 75 P CB 1.003 32.652 31.700 -0.085 0.000 1.048 79 L N 1.150 122.154 121.223 -0.366 0.000 2.341 79 L HA 0.785 5.124 4.340 -0.000 0.000 0.278 79 L C -1.205 175.459 176.870 -0.342 0.000 1.005 79 L CA -0.931 53.535 54.840 -0.623 0.000 0.818 79 L CB 2.043 43.257 42.059 -1.408 0.000 1.259 79 L HN -0.003 nan 8.230 nan 0.000 0.418 80 D N 4.486 124.689 120.400 -0.329 0.000 2.494 80 D HA 0.076 4.716 4.640 -0.000 0.000 0.217 80 D C 0.808 176.894 176.300 -0.357 0.000 1.153 80 D CA -0.365 53.433 54.000 -0.336 0.000 0.954 80 D CB 0.254 40.890 40.800 -0.274 0.000 1.034 80 D HN 0.602 nan 8.370 nan 0.000 0.518 81 W N 3.581 124.694 121.300 -0.313 0.000 2.467 81 W HA 0.001 4.661 4.660 -0.000 0.000 0.275 81 W C 1.077 177.466 176.519 -0.216 0.000 1.239 81 W CA -0.307 56.850 57.345 -0.314 0.000 1.266 81 W CB -0.500 28.789 29.460 -0.284 0.000 1.112 81 W HN 0.249 nan 8.180 nan 0.000 0.576 82 R N 1.039 121.013 120.500 -0.877 0.000 2.096 82 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 82 R C 2.440 178.569 176.300 -0.284 0.000 1.127 82 R CA 1.936 57.619 56.100 -0.696 0.000 0.968 82 R CB -0.520 29.262 30.300 -0.864 0.000 0.861 82 R HN 0.109 nan 8.270 nan 0.000 0.440 83 S N 0.935 116.474 115.700 -0.268 0.000 2.382 83 S HA -0.089 4.380 4.470 -0.000 0.000 0.228 83 S C 1.799 176.352 174.600 -0.078 0.000 1.027 83 S CA 0.826 58.936 58.200 -0.150 0.000 0.991 83 S CB -0.086 63.023 63.200 -0.150 0.000 0.823 83 S HN 0.078 nan 8.310 nan 0.000 0.469 84 L N 0.976 122.114 121.223 -0.143 0.000 2.056 84 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 84 L C 2.128 179.044 176.870 0.077 0.000 1.078 84 L CA 1.198 55.948 54.840 -0.150 0.000 0.749 84 L CB -1.078 40.662 42.059 -0.532 0.000 0.901 84 L HN 0.285 nan 8.230 nan 0.000 0.433 85 L N -0.731 120.538 121.223 0.077 0.000 2.046 85 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 85 L C 2.476 179.412 176.870 0.110 0.000 1.077 85 L CA 1.666 56.589 54.840 0.140 0.000 0.747 85 L CB -0.613 41.569 42.059 0.204 0.000 0.896 85 L HN 0.355 nan 8.230 nan 0.000 0.432 86 Q N -0.659 119.176 119.800 0.059 0.000 2.084 86 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 86 Q C 2.167 178.214 176.000 0.079 0.000 0.978 86 Q CA 1.924 57.754 55.803 0.045 0.000 0.844 86 Q CB -0.293 28.445 28.738 -0.001 0.000 0.898 86 Q HN 0.690 nan 8.270 nan 0.000 0.426 87 E N 0.579 120.853 120.200 0.124 0.000 2.072 87 E HA -0.205 4.144 4.350 -0.000 0.000 0.191 87 E C 1.968 178.673 176.600 0.174 0.000 0.985 87 E CA 0.949 57.451 56.400 0.170 0.000 0.801 87 E CB -0.089 29.780 29.700 0.282 0.000 0.750 87 E HN 0.329 nan 8.360 nan 0.000 0.452 88 A N 1.446 124.404 122.820 0.230 0.000 1.883 88 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 88 A C 2.213 179.848 177.584 0.084 0.000 1.186 88 A CA 1.698 53.835 52.037 0.166 0.000 0.624 88 A CB -0.562 18.570 19.000 0.220 0.000 0.822 88 A HN 0.214 nan 8.150 nan 0.000 0.444 89 R N -0.825 119.724 120.500 0.082 0.000 2.091 89 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 89 R C 2.526 178.850 176.300 0.040 0.000 1.136 89 R CA 1.623 57.754 56.100 0.052 0.000 0.959 89 R CB -0.282 30.047 30.300 0.049 0.000 0.856 89 R HN 0.513 nan 8.270 nan 0.000 0.437 90 R N 0.135 120.664 120.500 0.047 0.000 2.073 90 R HA -0.085 4.254 4.340 -0.000 0.000 0.234 90 R C 2.315 178.632 176.300 0.029 0.000 1.134 90 R CA 1.379 57.501 56.100 0.036 0.000 0.952 90 R CB -0.234 30.091 30.300 0.042 0.000 0.850 90 R HN 0.205 nan 8.270 nan 0.000 0.433 91 R N 0.500 121.020 120.500 0.033 0.000 2.115 91 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 91 R C 2.007 178.307 176.300 0.001 0.000 1.111 91 R CA 0.955 57.065 56.100 0.016 0.000 0.976 91 R CB -0.137 30.168 30.300 0.009 0.000 0.870 91 R HN 0.215 nan 8.270 nan 0.000 0.445 92 L N -0.539 120.685 121.223 0.001 0.000 2.591 92 L HA 0.198 4.538 4.340 -0.000 0.000 0.228 92 L C 1.021 177.891 176.870 -0.001 0.000 1.133 92 L CA 0.255 55.091 54.840 -0.007 0.000 0.880 92 L CB 0.198 42.253 42.059 -0.008 0.000 1.033 92 L HN 0.400 nan 8.230 nan 0.000 0.450 93 G N 0.573 109.377 108.800 0.006 0.000 2.198 93 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.260 93 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.260 93 G C 0.241 175.145 174.900 0.007 0.000 1.025 93 G CA 0.302 45.406 45.100 0.006 0.000 0.769 93 G HN 0.525 nan 8.290 nan 0.000 0.507 94 A N 0.000 122.827 122.820 0.012 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.045 52.037 0.013 0.000 0.836 94 A CB 0.000 19.009 19.000 0.014 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486