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 1wrp_1_R DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.889 176.000 -0.185 0.000 1.003 4 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 4 Q CB 0.000 28.877 28.738 0.232 0.000 1.108 5 S N 3.045 118.595 115.700 -0.251 0.000 2.562 5 S HA 0.162 4.632 4.470 -0.000 0.000 0.281 5 S C -1.831 172.702 174.600 -0.111 0.000 1.333 5 S CA -0.716 57.318 58.200 -0.277 0.000 1.052 5 S CB 0.762 63.873 63.200 -0.149 0.000 0.884 5 S HN 0.006 nan 8.310 nan 0.000 0.506 6 P HA 0.037 nan 4.420 nan 0.000 0.236 6 P C -0.806 176.550 177.300 0.094 0.000 1.172 6 P CA 0.812 63.914 63.100 0.003 0.000 0.759 6 P CB -0.115 31.588 31.700 0.005 0.000 0.843 7 Y N -0.964 119.308 120.300 -0.047 0.000 2.301 7 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 7 Y C -1.079 174.809 175.900 -0.020 0.000 1.158 7 Y CA -0.723 57.361 58.100 -0.027 0.000 1.266 7 Y CB 0.628 39.075 38.460 -0.022 0.000 1.153 7 Y HN -0.392 nan 8.280 nan 0.000 0.453 8 S N 4.570 120.006 115.700 -0.440 0.000 2.439 8 S HA 0.717 5.186 4.470 -0.000 0.000 0.282 8 S C 0.418 174.661 174.600 -0.594 0.000 1.170 8 S CA 0.370 58.348 58.200 -0.370 0.000 1.054 8 S CB 1.225 64.309 63.200 -0.193 0.000 0.956 8 S HN 0.849 nan 8.310 nan 0.000 0.490 9 A N 3.244 125.781 122.820 -0.472 0.000 1.962 9 A HA 0.900 5.220 4.320 -0.000 0.000 0.202 9 A C 1.055 178.559 177.584 -0.134 0.000 2.303 9 A CA 0.586 52.414 52.037 -0.348 0.000 1.341 9 A CB -0.513 18.352 19.000 -0.225 0.000 1.044 9 A HN 1.089 nan 8.150 nan 0.000 0.583 10 A N -3.239 119.544 122.820 -0.062 0.000 1.608 10 A HA 0.221 4.541 4.320 -0.000 0.000 0.188 10 A C 1.604 179.199 177.584 0.017 0.000 2.043 10 A CA 0.789 52.816 52.037 -0.017 0.000 1.646 10 A CB -0.580 18.414 19.000 -0.010 0.000 1.588 10 A HN 0.205 nan 8.150 nan 0.000 0.277 11 M N 0.649 120.270 119.600 0.034 0.000 2.160 11 M HA 0.129 4.609 4.480 -0.000 0.000 0.264 11 M C 2.435 178.779 176.300 0.074 0.000 1.073 11 M CA 1.876 57.209 55.300 0.055 0.000 1.142 11 M CB -1.526 31.111 32.600 0.062 0.000 1.358 11 M HN 0.571 nan 8.290 nan 0.000 0.422 12 A N 0.248 123.122 122.820 0.090 0.000 1.845 12 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 12 A C 2.161 179.813 177.584 0.114 0.000 1.195 12 A CA 2.007 54.113 52.037 0.116 0.000 0.616 12 A CB -0.994 18.109 19.000 0.172 0.000 0.832 12 A HN 0.558 nan 8.150 nan 0.000 0.443 13 E N -1.061 119.183 120.200 0.073 0.000 2.114 13 E HA -0.320 4.029 4.350 -0.000 0.000 0.199 13 E C 2.623 179.301 176.600 0.130 0.000 1.008 13 E CA 2.109 58.568 56.400 0.098 0.000 0.810 13 E CB -0.251 29.470 29.700 0.034 0.000 0.739 13 E HN 0.721 nan 8.360 nan 0.000 0.456 14 Q N 1.001 120.854 119.800 0.088 0.000 2.002 14 Q HA -0.211 4.128 4.340 -0.000 0.000 0.204 14 Q C 2.049 178.108 176.000 0.098 0.000 0.988 14 Q CA 1.899 57.749 55.803 0.077 0.000 0.843 14 Q CB -0.785 27.986 28.738 0.055 0.000 0.908 14 Q HN 0.286 nan 8.270 nan 0.000 0.420 15 R N -0.835 119.730 120.500 0.108 0.000 2.103 15 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 15 R C 2.409 178.813 176.300 0.174 0.000 1.142 15 R CA 1.547 57.718 56.100 0.120 0.000 0.960 15 R CB -0.505 29.856 30.300 0.101 0.000 0.858 15 R HN 0.827 nan 8.270 nan 0.000 0.439 16 H N 0.295 119.434 119.070 0.116 0.000 2.353 16 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 16 H C 1.734 177.179 175.328 0.195 0.000 1.090 16 H CA 1.331 57.477 56.048 0.162 0.000 1.327 16 H CB 0.451 30.286 29.762 0.121 0.000 1.383 16 H HN 0.182 nan 8.280 nan 0.000 0.508 17 Q N 0.766 120.582 119.800 0.027 0.000 2.119 17 Q HA -0.108 4.231 4.340 -0.000 0.000 0.201 17 Q C 2.132 178.128 176.000 -0.007 0.000 0.972 17 Q CA 0.960 56.748 55.803 -0.026 0.000 0.847 17 Q CB -0.225 28.530 28.738 0.029 0.000 0.903 17 Q HN 0.679 nan 8.270 nan 0.000 0.433 18 E N -0.069 120.167 120.200 0.060 0.000 2.153 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 18 E C 1.676 178.365 176.600 0.148 0.000 0.988 18 E CA 0.586 57.040 56.400 0.090 0.000 0.811 18 E CB -0.210 29.552 29.700 0.103 0.000 0.746 18 E HN 0.496 nan 8.360 nan 0.000 0.466 19 W N 1.410 122.695 121.300 -0.024 0.000 2.409 19 W HA -0.126 4.534 4.660 0.000 0.000 0.299 19 W C 1.444 177.986 176.519 0.038 0.000 1.203 19 W CA 0.789 58.138 57.345 0.007 0.000 1.298 19 W CB -0.111 29.332 29.460 -0.028 0.000 1.127 19 W HN 0.041 nan 8.180 nan 0.000 0.528 20 L N 0.774 121.834 121.223 -0.273 0.000 2.093 20 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 20 L C 2.833 179.544 176.870 -0.264 0.000 1.085 20 L CA 1.516 56.133 54.840 -0.373 0.000 0.755 20 L CB -0.881 41.021 42.059 -0.262 0.000 0.904 20 L HN -0.037 nan 8.230 nan 0.000 0.435 21 R N -0.039 120.378 120.500 -0.138 0.000 2.120 21 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 21 R C 2.315 178.557 176.300 -0.097 0.000 1.123 21 R CA 1.467 57.516 56.100 -0.086 0.000 0.975 21 R CB -0.284 30.004 30.300 -0.019 0.000 0.866 21 R HN 0.267 nan 8.270 nan 0.000 0.446 22 F N 0.237 120.051 119.950 -0.226 0.000 2.128 22 F HA -0.119 4.408 4.527 0.000 0.000 0.295 22 F C 1.790 177.397 175.800 -0.322 0.000 1.100 22 F CA 1.256 59.118 58.000 -0.231 0.000 1.260 22 F CB -0.238 38.656 39.000 -0.177 0.000 1.009 22 F HN -0.197 nan 8.300 nan 0.000 0.476 23 V N 0.730 120.284 119.914 -0.599 0.000 2.255 23 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 23 V C 2.087 177.928 176.094 -0.422 0.000 1.051 23 V CA 2.413 64.355 62.300 -0.598 0.000 1.018 23 V CB -0.848 30.622 31.823 -0.588 0.000 0.641 23 V HN 0.406 nan 8.190 nan 0.000 0.445 24 D N -0.436 119.771 120.400 -0.323 0.000 2.117 24 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 24 D C 1.971 178.139 176.300 -0.219 0.000 0.987 24 D CA 1.210 55.080 54.000 -0.217 0.000 0.829 24 D CB -0.165 40.538 40.800 -0.161 0.000 0.961 24 D HN 0.229 nan 8.370 nan 0.000 0.460 25 L N 0.068 121.130 121.223 -0.269 0.000 1.990 25 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 25 L C 2.256 178.958 176.870 -0.279 0.000 1.072 25 L CA 1.554 56.245 54.840 -0.247 0.000 0.755 25 L CB -1.008 40.898 42.059 -0.255 0.000 0.889 25 L HN 0.237 nan 8.230 nan 0.000 0.432 26 L N -0.267 120.689 121.223 -0.444 0.000 2.012 26 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 26 L C 2.616 179.418 176.870 -0.112 0.000 1.073 26 L CA 2.074 56.695 54.840 -0.364 0.000 0.748 26 L CB -0.768 40.968 42.059 -0.537 0.000 0.891 26 L HN 0.361 nan 8.230 nan 0.000 0.431 27 K N -0.664 119.682 120.400 -0.090 0.000 2.059 27 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 27 K C 2.083 178.699 176.600 0.027 0.000 1.050 27 K CA 2.110 58.401 56.287 0.008 0.000 0.927 27 K CB -0.245 32.215 32.500 -0.067 0.000 0.714 27 K HN 0.388 nan 8.250 nan 0.000 0.447 28 N N 0.029 118.703 118.700 -0.043 0.000 2.058 28 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 28 N C 1.577 177.074 175.510 -0.022 0.000 1.037 28 N CA 1.762 54.790 53.050 -0.036 0.000 0.848 28 N CB -0.298 38.150 38.487 -0.065 0.000 1.021 28 N HN 0.324 nan 8.380 nan 0.000 0.422 29 A N -0.344 122.433 122.820 -0.072 0.000 1.903 29 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 29 A C 2.052 179.618 177.584 -0.029 0.000 1.191 29 A CA 1.618 53.593 52.037 -0.103 0.000 0.638 29 A CB -1.339 17.538 19.000 -0.205 0.000 0.823 29 A HN 0.494 nan 8.150 nan 0.000 0.451 30 Y N -0.424 119.905 120.300 0.048 0.000 2.128 30 Y HA -0.251 4.299 4.550 -0.001 0.000 0.284 30 Y C 2.744 178.685 175.900 0.069 0.000 1.154 30 Y CA 2.030 60.177 58.100 0.077 0.000 1.149 30 Y CB -0.701 37.712 38.460 -0.079 0.000 0.976 30 Y HN 0.415 nan 8.280 nan 0.000 0.505 31 Q N -0.414 119.486 119.800 0.166 0.000 2.297 31 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 31 Q C 0.969 177.010 176.000 0.070 0.000 0.981 31 Q CA 1.733 57.589 55.803 0.089 0.000 0.876 31 Q CB -0.241 28.521 28.738 0.041 0.000 0.921 31 Q HN 0.578 nan 8.270 nan 0.000 0.446 32 N N -0.324 118.413 118.700 0.062 0.000 2.205 32 N HA -0.007 4.733 4.740 -0.000 0.000 0.201 32 N C -0.780 174.748 175.510 0.030 0.000 1.128 32 N CA 0.040 53.108 53.050 0.030 0.000 0.867 32 N CB 0.869 39.354 38.487 -0.002 0.000 0.996 32 N HN -0.012 nan 8.380 nan 0.000 0.503 33 D N 0.263 120.720 120.400 0.095 0.000 2.907 33 D HA -0.165 4.475 4.640 -0.000 0.000 0.226 33 D C -0.216 175.997 176.300 -0.144 0.000 1.141 33 D CA 0.569 54.606 54.000 0.061 0.000 0.779 33 D CB -1.132 39.691 40.800 0.038 0.000 1.095 33 D HN 0.337 nan 8.370 nan 0.000 0.430 34 L N 0.394 121.533 121.223 -0.140 0.000 3.014 34 L HA 0.129 4.469 4.340 -0.000 0.000 0.263 34 L C 2.229 178.938 176.870 -0.268 0.000 1.207 34 L CA -0.522 54.199 54.840 -0.199 0.000 1.017 34 L CB 0.078 42.070 42.059 -0.113 0.000 1.360 34 L HN 0.262 nan 8.230 nan 0.000 0.560 35 H N -0.583 118.310 119.070 -0.295 0.000 2.321 35 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 35 H C 2.034 177.190 175.328 -0.288 0.000 1.087 35 H CA 1.010 56.739 56.048 -0.531 0.000 1.319 35 H CB -0.323 28.721 29.762 -1.198 0.000 1.379 35 H HN 0.309 nan 8.280 nan 0.000 0.501 36 L N 1.528 122.515 121.223 -0.394 0.000 1.955 36 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 36 L C -0.041 176.770 176.870 -0.099 0.000 1.072 36 L CA 1.864 56.610 54.840 -0.157 0.000 0.755 36 L CB -1.422 40.539 42.059 -0.164 0.000 0.888 36 L HN 0.320 nan 8.230 nan 0.000 0.432 37 P HA -0.216 nan 4.420 nan 0.000 0.216 37 P C 1.750 179.018 177.300 -0.054 0.000 1.150 37 P CA 1.380 64.435 63.100 -0.076 0.000 0.837 37 P CB -0.058 31.592 31.700 -0.083 0.000 0.786 38 L N -0.421 120.757 121.223 -0.075 0.000 1.994 38 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 38 L C 2.596 179.477 176.870 0.019 0.000 1.071 38 L CA 1.731 56.545 54.840 -0.043 0.000 0.745 38 L CB -1.495 40.508 42.059 -0.093 0.000 0.892 38 L HN -0.190 nan 8.230 nan 0.000 0.431 39 L N -0.432 120.801 121.223 0.018 0.000 2.083 39 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 39 L C 2.297 179.211 176.870 0.073 0.000 1.083 39 L CA 1.784 56.675 54.840 0.085 0.000 0.752 39 L CB -0.698 41.411 42.059 0.083 0.000 0.899 39 L HN 0.470 nan 8.230 nan 0.000 0.433 40 N N -0.245 118.477 118.700 0.037 0.000 2.084 40 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 40 N C 1.799 177.328 175.510 0.032 0.000 1.030 40 N CA 0.934 54.002 53.050 0.029 0.000 0.849 40 N CB -0.060 38.433 38.487 0.010 0.000 1.012 40 N HN 0.138 nan 8.380 nan 0.000 0.423 41 L N 0.919 122.161 121.223 0.030 0.000 2.017 41 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 41 L C 1.916 178.817 176.870 0.052 0.000 1.073 41 L CA 1.652 56.513 54.840 0.034 0.000 0.745 41 L CB -0.328 41.747 42.059 0.027 0.000 0.894 41 L HN 0.186 nan 8.230 nan 0.000 0.432 42 M N -0.907 118.744 119.600 0.085 0.000 2.419 42 M HA 0.114 4.594 4.480 -0.000 0.000 0.264 42 M C 0.516 176.853 176.300 0.062 0.000 1.082 42 M CA 0.748 56.111 55.300 0.104 0.000 1.119 42 M CB -0.765 31.975 32.600 0.234 0.000 1.398 42 M HN 0.125 nan 8.290 nan 0.000 0.453 43 L N 0.262 121.521 121.223 0.061 0.000 2.354 43 L HA 0.359 4.698 4.340 -0.000 0.000 0.269 43 L C 0.515 177.404 176.870 0.031 0.000 1.005 43 L CA -0.772 54.093 54.840 0.043 0.000 0.819 43 L CB 2.177 44.276 42.059 0.066 0.000 1.311 43 L HN 0.111 nan 8.230 nan 0.000 0.423 44 T N -1.714 112.853 114.554 0.021 0.000 2.882 44 T HA 0.256 4.606 4.350 -0.000 0.000 0.287 44 T C -2.016 172.697 174.700 0.021 0.000 1.014 44 T CA -1.580 60.531 62.100 0.017 0.000 1.049 44 T CB 1.387 70.261 68.868 0.010 0.000 1.001 44 T HN 0.308 nan 8.240 nan 0.000 0.525 45 P HA -0.050 nan 4.420 nan 0.000 0.215 45 P C 1.628 178.940 177.300 0.020 0.000 1.157 45 P CA 2.028 65.140 63.100 0.019 0.000 0.874 45 P CB -0.448 31.261 31.700 0.015 0.000 0.790 46 D N -0.310 120.099 120.400 0.015 0.000 2.144 46 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 46 D C 1.821 178.130 176.300 0.016 0.000 0.978 46 D CA 1.276 55.284 54.000 0.014 0.000 0.833 46 D CB -1.026 39.779 40.800 0.009 0.000 0.961 46 D HN 0.352 nan 8.370 nan 0.000 0.470 47 E N -0.621 119.589 120.200 0.017 0.000 2.106 47 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 47 E C 2.546 179.166 176.600 0.034 0.000 0.984 47 E CA 0.609 57.021 56.400 0.021 0.000 0.806 47 E CB -0.033 29.677 29.700 0.017 0.000 0.750 47 E HN 0.351 nan 8.360 nan 0.000 0.458 48 R N 0.921 121.444 120.500 0.038 0.000 2.070 48 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 48 R C 2.350 178.675 176.300 0.043 0.000 1.137 48 R CA 1.583 57.712 56.100 0.049 0.000 0.945 48 R CB -0.146 30.182 30.300 0.048 0.000 0.845 48 R HN 0.161 nan 8.270 nan 0.000 0.430 49 E N 0.115 120.335 120.200 0.033 0.000 2.070 49 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 49 E C 1.796 178.413 176.600 0.028 0.000 1.004 49 E CA 1.518 57.935 56.400 0.028 0.000 0.805 49 E CB -0.101 29.612 29.700 0.021 0.000 0.744 49 E HN 0.421 nan 8.360 nan 0.000 0.451 50 A N 0.780 123.616 122.820 0.026 0.000 1.933 50 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 50 A C 2.203 179.806 177.584 0.032 0.000 1.175 50 A CA 1.020 53.071 52.037 0.024 0.000 0.628 50 A CB -0.529 18.481 19.000 0.017 0.000 0.814 50 A HN 0.324 nan 8.150 nan 0.000 0.444 51 L N -0.851 120.398 121.223 0.042 0.000 2.056 51 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 51 L C 2.853 179.755 176.870 0.054 0.000 1.078 51 L CA 1.095 55.969 54.840 0.056 0.000 0.749 51 L CB -0.805 41.299 42.059 0.075 0.000 0.901 51 L HN 0.495 nan 8.230 nan 0.000 0.433 52 G N -0.933 107.896 108.800 0.049 0.000 2.442 52 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 52 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 52 G C 1.569 176.489 174.900 0.033 0.000 1.141 52 G CA 1.383 46.509 45.100 0.043 0.000 0.763 52 G HN 0.286 nan 8.290 nan 0.000 0.554 53 T N 0.481 115.052 114.554 0.029 0.000 2.812 53 T HA -0.024 4.326 4.350 -0.000 0.000 0.264 53 T C 2.485 177.198 174.700 0.023 0.000 1.042 53 T CA 0.860 62.974 62.100 0.022 0.000 1.140 53 T CB -0.125 68.754 68.868 0.018 0.000 0.870 53 T HN 0.254 nan 8.240 nan 0.000 0.445 54 R N 0.606 121.123 120.500 0.028 0.000 2.127 54 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 54 R C 2.400 178.720 176.300 0.032 0.000 1.134 54 R CA 0.851 56.968 56.100 0.029 0.000 0.975 54 R CB -0.759 29.561 30.300 0.034 0.000 0.865 54 R HN 0.233 nan 8.270 nan 0.000 0.447 55 V N 0.921 120.856 119.914 0.036 0.000 2.295 55 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 55 V C 2.377 178.483 176.094 0.019 0.000 1.049 55 V CA 1.750 64.070 62.300 0.033 0.000 1.024 55 V CB -0.446 31.399 31.823 0.037 0.000 0.648 55 V HN 0.309 nan 8.190 nan 0.000 0.447 56 R N -0.487 120.023 120.500 0.016 0.000 2.073 56 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 56 R C 2.252 178.557 176.300 0.008 0.000 1.134 56 R CA 1.749 57.854 56.100 0.009 0.000 0.952 56 R CB -0.442 29.864 30.300 0.009 0.000 0.850 56 R HN 0.451 nan 8.270 nan 0.000 0.433 57 I N 0.148 120.725 120.570 0.012 0.000 2.226 57 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 57 I C 2.335 178.458 176.117 0.011 0.000 1.100 57 I CA 1.122 62.429 61.300 0.011 0.000 1.374 57 I CB -0.305 37.702 38.000 0.012 0.000 1.057 57 I HN -0.023 nan 8.210 nan 0.000 0.413 58 V N 0.732 120.656 119.914 0.016 0.000 2.295 58 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 58 V C 2.516 178.615 176.094 0.008 0.000 1.049 58 V CA 2.261 64.572 62.300 0.018 0.000 1.024 58 V CB -0.611 31.231 31.823 0.031 0.000 0.648 58 V HN 0.488 nan 8.190 nan 0.000 0.447 59 E N -0.034 120.167 120.200 0.002 0.000 2.065 59 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 59 E C 2.142 178.737 176.600 -0.008 0.000 1.016 59 E CA 1.808 58.203 56.400 -0.009 0.000 0.818 59 E CB -0.053 29.640 29.700 -0.012 0.000 0.749 59 E HN 0.587 nan 8.360 nan 0.000 0.453 60 E N 0.129 120.327 120.200 -0.003 0.000 2.285 60 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 60 E C 2.248 178.847 176.600 -0.001 0.000 0.997 60 E CA 0.387 56.785 56.400 -0.003 0.000 0.845 60 E CB -0.015 29.685 29.700 -0.001 0.000 0.782 60 E HN 0.429 nan 8.360 nan 0.000 0.491 61 L N 0.253 121.477 121.223 0.002 0.000 2.072 61 L HA -0.083 4.256 4.340 -0.000 0.000 0.205 61 L C 2.479 179.350 176.870 0.003 0.000 1.079 61 L CA 0.726 55.569 54.840 0.004 0.000 0.752 61 L CB -0.335 41.729 42.059 0.008 0.000 0.906 61 L HN 0.110 nan 8.230 nan 0.000 0.436 62 L N -0.682 120.541 121.223 0.001 0.000 2.056 62 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 62 L C 2.816 179.682 176.870 -0.006 0.000 1.078 62 L CA 1.070 55.909 54.840 -0.002 0.000 0.749 62 L CB -0.544 41.512 42.059 -0.006 0.000 0.901 62 L HN 0.273 nan 8.230 nan 0.000 0.433 63 R N 0.503 120.998 120.500 -0.009 0.000 2.081 63 R HA -0.140 4.199 4.340 -0.000 0.000 0.235 63 R C 1.311 177.607 176.300 -0.006 0.000 1.131 63 R CA 1.255 57.349 56.100 -0.010 0.000 0.960 63 R CB -0.230 30.063 30.300 -0.011 0.000 0.856 63 R HN 0.477 nan 8.270 nan 0.000 0.436 64 G N 0.084 108.882 108.800 -0.004 0.000 2.147 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 64 G C 0.387 175.285 174.900 -0.002 0.000 1.005 64 G CA 0.658 45.757 45.100 -0.002 0.000 0.713 64 G HN 0.422 nan 8.290 nan 0.000 0.515 65 E N -0.641 119.557 120.200 -0.003 0.000 2.175 65 E HA 0.205 4.554 4.350 -0.000 0.000 0.195 65 E C 1.830 178.429 176.600 -0.002 0.000 0.934 65 E CA 0.215 56.613 56.400 -0.003 0.000 0.870 65 E CB -0.085 29.612 29.700 -0.004 0.000 0.838 65 E HN 0.621 nan 8.360 nan 0.000 0.474 66 M N 2.157 121.756 119.600 -0.002 0.000 2.239 66 M HA 0.040 4.520 4.480 -0.000 0.000 0.348 66 M C 0.725 177.025 176.300 -0.000 0.000 1.239 66 M CA 0.034 55.334 55.300 -0.001 0.000 1.114 66 M CB 0.677 33.277 32.600 -0.001 0.000 1.641 66 M HN -0.068 nan 8.290 nan 0.000 0.453 67 S N 2.431 118.131 115.700 -0.000 0.000 2.693 67 S HA 0.237 4.706 4.470 -0.000 0.000 0.276 67 S C 0.664 175.265 174.600 0.000 0.000 1.192 67 S CA -0.738 57.462 58.200 0.000 0.000 0.994 67 S CB 1.432 64.632 63.200 -0.000 0.000 1.012 67 S HN 0.708 nan 8.310 nan 0.000 0.550 68 Q N 0.874 120.674 119.800 0.001 0.000 2.047 68 Q HA -0.149 4.190 4.340 -0.000 0.000 0.211 68 Q C 2.357 178.357 176.000 0.001 0.000 1.005 68 Q CA 2.333 58.136 55.803 0.001 0.000 0.866 68 Q CB -0.366 28.372 28.738 0.000 0.000 0.938 68 Q HN 0.705 nan 8.270 nan 0.000 0.414 69 R N 0.098 120.598 120.500 0.000 0.000 2.120 69 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 69 R C 2.176 178.476 176.300 0.001 0.000 1.123 69 R CA 1.337 57.437 56.100 0.000 0.000 0.975 69 R CB -0.114 30.186 30.300 0.000 0.000 0.866 69 R HN 0.430 nan 8.270 nan 0.000 0.446 70 E N 0.576 120.776 120.200 0.001 0.000 2.051 70 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 70 E C 2.097 178.698 176.600 0.001 0.000 0.991 70 E CA 1.011 57.411 56.400 0.001 0.000 0.799 70 E CB -0.111 29.589 29.700 0.000 0.000 0.748 70 E HN 0.263 nan 8.360 nan 0.000 0.449 71 L N 1.144 122.368 121.223 0.001 0.000 2.012 71 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 71 L C 2.721 179.592 176.870 0.002 0.000 1.073 71 L CA 1.549 56.390 54.840 0.002 0.000 0.748 71 L CB -0.393 41.667 42.059 0.002 0.000 0.891 71 L HN 0.109 nan 8.230 nan 0.000 0.431 72 K N 0.405 120.806 120.400 0.002 0.000 2.025 72 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 72 K C 1.696 178.297 176.600 0.002 0.000 1.049 72 K CA 2.143 58.431 56.287 0.002 0.000 0.933 72 K CB -0.089 32.411 32.500 0.001 0.000 0.714 72 K HN 0.289 nan 8.250 nan 0.000 0.438 73 N N -0.117 118.583 118.700 0.002 0.000 2.354 73 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 73 N C 1.157 176.668 175.510 0.002 0.000 1.021 73 N CA 1.107 54.158 53.050 0.002 0.000 0.887 73 N CB 0.276 38.764 38.487 0.001 0.000 0.974 73 N HN 0.324 nan 8.380 nan 0.000 0.437 74 E N -0.353 119.849 120.200 0.002 0.000 2.251 74 E HA 0.186 4.535 4.350 -0.000 0.000 0.194 74 E C 1.089 177.691 176.600 0.003 0.000 0.964 74 E CA 0.404 56.806 56.400 0.002 0.000 0.868 74 E CB 0.476 30.177 29.700 0.002 0.000 0.828 74 E HN 0.209 nan 8.360 nan 0.000 0.481 75 L N -0.834 120.391 121.223 0.004 0.000 2.731 75 L HA 0.311 4.650 4.340 -0.000 0.000 0.240 75 L C 0.838 177.711 176.870 0.005 0.000 1.120 75 L CA 0.227 55.070 54.840 0.005 0.000 0.913 75 L CB 0.839 42.901 42.059 0.005 0.000 1.213 75 L HN 0.300 nan 8.230 nan 0.000 0.515 76 G N 1.143 109.945 108.800 0.004 0.000 2.160 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 76 G C 0.188 175.090 174.900 0.003 0.000 1.022 76 G CA 0.175 45.278 45.100 0.004 0.000 0.741 76 G HN 0.436 nan 8.290 nan 0.000 0.508 77 A N 0.158 122.980 122.820 0.003 0.000 2.273 77 A HA 0.834 5.154 4.320 -0.000 0.000 0.320 77 A C 0.819 178.404 177.584 0.002 0.000 1.358 77 A CA 0.605 52.644 52.037 0.003 0.000 0.910 77 A CB 0.726 19.728 19.000 0.004 0.000 1.159 77 A HN 1.617 nan 8.150 nan 0.000 0.526 78 G N 0.793 109.593 108.800 0.001 0.000 2.488 78 G HA2 0.461 4.420 3.960 -0.000 0.000 0.318 78 G HA3 0.461 4.420 3.960 -0.000 0.000 0.318 78 G C 0.981 175.881 174.900 -0.000 0.000 1.188 78 G CA -0.793 44.307 45.100 0.000 0.000 0.944 78 G HN 0.627 nan 8.290 nan 0.000 0.495 79 I N 0.545 121.115 120.570 -0.001 0.000 2.210 79 I HA -0.420 3.750 4.170 -0.000 0.000 0.249 79 I C 3.020 179.136 176.117 -0.001 0.000 1.047 79 I CA 1.961 63.260 61.300 -0.001 0.000 1.323 79 I CB -0.303 37.696 38.000 -0.001 0.000 1.017 79 I HN 0.535 nan 8.210 nan 0.000 0.427 80 A N 0.224 123.042 122.820 -0.002 0.000 1.832 80 A HA -0.197 4.123 4.320 -0.000 0.000 0.214 80 A C 2.383 179.965 177.584 -0.003 0.000 1.200 80 A CA 2.477 54.513 52.037 -0.003 0.000 0.610 80 A CB -1.213 17.784 19.000 -0.004 0.000 0.842 80 A HN 0.393 nan 8.150 nan 0.000 0.444 81 T N 0.469 115.022 114.554 -0.002 0.000 2.665 81 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 81 T C 1.729 176.430 174.700 0.002 0.000 1.035 81 T CA 1.506 63.605 62.100 -0.000 0.000 1.151 81 T CB -0.291 68.578 68.868 0.001 0.000 0.862 81 T HN 0.243 nan 8.240 nan 0.000 0.438 82 I N 1.391 121.962 120.570 0.002 0.000 2.614 82 I HA -0.081 4.089 4.170 -0.000 0.000 0.258 82 I C 2.392 178.511 176.117 0.003 0.000 1.189 82 I CA 1.254 62.555 61.300 0.003 0.000 1.462 82 I CB -1.347 36.655 38.000 0.003 0.000 1.092 82 I HN 0.281 nan 8.210 nan 0.000 0.442 83 T N 0.512 115.067 114.554 0.001 0.000 2.809 83 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 83 T C 2.036 176.736 174.700 0.000 0.000 1.039 83 T CA 0.802 62.902 62.100 -0.000 0.000 1.141 83 T CB 0.013 68.880 68.868 -0.002 0.000 0.869 83 T HN 0.305 nan 8.240 nan 0.000 0.437 84 R N 0.694 121.194 120.500 -0.001 0.000 2.080 84 R HA -0.058 4.281 4.340 -0.000 0.000 0.236 84 R C 2.851 179.152 176.300 0.003 0.000 1.137 84 R CA 1.542 57.641 56.100 -0.002 0.000 0.943 84 R CB -0.947 29.351 30.300 -0.004 0.000 0.846 84 R HN 0.423 nan 8.270 nan 0.000 0.431 85 G N 0.164 108.967 108.800 0.006 0.000 2.418 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 85 G C 1.510 176.417 174.900 0.013 0.000 1.158 85 G CA 0.910 46.016 45.100 0.011 0.000 0.771 85 G HN 0.307 nan 8.290 nan 0.000 0.545 86 S N 0.938 116.644 115.700 0.009 0.000 2.343 86 S HA -0.137 4.333 4.470 -0.000 0.000 0.219 86 S C 2.284 176.891 174.600 0.010 0.000 1.033 86 S CA 1.793 59.999 58.200 0.009 0.000 1.014 86 S CB -0.501 62.703 63.200 0.007 0.000 0.915 86 S HN 0.636 nan 8.310 nan 0.000 0.435 87 N N 0.469 119.173 118.700 0.007 0.000 2.289 87 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 87 N C 1.818 177.333 175.510 0.009 0.000 1.016 87 N CA 1.079 54.133 53.050 0.006 0.000 0.872 87 N CB -0.194 38.294 38.487 0.002 0.000 0.973 87 N HN 0.201 nan 8.380 nan 0.000 0.433 88 S N 0.495 116.201 115.700 0.011 0.000 2.402 88 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 88 S C 1.677 176.292 174.600 0.025 0.000 1.021 88 S CA 0.543 58.752 58.200 0.015 0.000 0.974 88 S CB -0.084 63.125 63.200 0.015 0.000 0.800 88 S HN 0.175 nan 8.310 nan 0.000 0.484 89 L N 1.770 123.008 121.223 0.025 0.000 2.072 89 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 89 L C 2.024 178.912 176.870 0.029 0.000 1.079 89 L CA 1.694 56.553 54.840 0.031 0.000 0.752 89 L CB -0.587 41.488 42.059 0.027 0.000 0.906 89 L HN 0.135 nan 8.230 nan 0.000 0.436 90 K N -0.995 119.418 120.400 0.022 0.000 2.148 90 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 90 K C 1.889 178.501 176.600 0.020 0.000 1.050 90 K CA 1.146 57.444 56.287 0.019 0.000 0.942 90 K CB -0.128 32.380 32.500 0.013 0.000 0.724 90 K HN 0.333 nan 8.250 nan 0.000 0.446 91 A N 1.350 124.182 122.820 0.020 0.000 2.119 91 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 91 A C 1.070 178.670 177.584 0.027 0.000 1.152 91 A CA 0.513 52.562 52.037 0.020 0.000 0.708 91 A CB -0.135 18.874 19.000 0.015 0.000 0.805 91 A HN 0.265 nan 8.150 nan 0.000 0.460 92 A N 1.423 124.263 122.820 0.034 0.000 2.425 92 A HA 0.522 4.842 4.320 -0.000 0.000 0.249 92 A C -2.061 175.546 177.584 0.039 0.000 1.084 92 A CA -1.279 50.784 52.037 0.043 0.000 0.781 92 A CB -0.204 18.830 19.000 0.056 0.000 1.019 92 A HN 0.313 nan 8.150 nan 0.000 0.490 93 P HA -0.009 nan 4.420 nan 0.000 0.269 93 P C 1.026 178.349 177.300 0.038 0.000 1.215 93 P CA -0.173 62.945 63.100 0.031 0.000 0.780 93 P CB 0.931 32.645 31.700 0.023 0.000 0.898 94 V N 1.947 121.881 119.914 0.035 0.000 2.688 94 V HA -0.263 3.857 4.120 -0.000 0.000 0.256 94 V C 1.883 178.010 176.094 0.055 0.000 1.084 94 V CA 2.212 64.537 62.300 0.041 0.000 1.103 94 V CB -1.063 30.779 31.823 0.032 0.000 0.688 94 V HN 0.498 nan 8.190 nan 0.000 0.480 95 E N 0.162 120.392 120.200 0.048 0.000 2.107 95 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 95 E C 1.852 178.513 176.600 0.102 0.000 0.982 95 E CA 1.404 57.838 56.400 0.056 0.000 0.809 95 E CB -0.437 29.272 29.700 0.015 0.000 0.756 95 E HN 0.558 nan 8.360 nan 0.000 0.459 96 L N 0.824 122.102 121.223 0.091 0.000 2.044 96 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 96 L C 2.047 179.049 176.870 0.220 0.000 1.075 96 L CA 1.690 56.627 54.840 0.162 0.000 0.747 96 L CB -0.157 41.965 42.059 0.105 0.000 0.903 96 L HN -0.120 nan 8.230 nan 0.000 0.435 97 R N -1.048 119.533 120.500 0.135 0.000 2.091 97 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 97 R C 2.380 178.741 176.300 0.103 0.000 1.136 97 R CA 1.698 57.860 56.100 0.103 0.000 0.959 97 R CB -0.336 30.004 30.300 0.067 0.000 0.856 97 R HN 0.506 nan 8.270 nan 0.000 0.437 98 Q N -0.880 118.989 119.800 0.115 0.000 2.020 98 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 98 Q C 1.876 177.963 176.000 0.144 0.000 0.982 98 Q CA 1.718 57.584 55.803 0.106 0.000 0.838 98 Q CB -0.246 28.546 28.738 0.090 0.000 0.899 98 Q HN 0.442 nan 8.270 nan 0.000 0.423 99 W N 1.396 122.696 121.300 -0.000 0.000 2.335 99 W HA -0.214 4.445 4.660 -0.001 0.000 0.311 99 W C 1.797 178.314 176.519 -0.003 0.000 1.213 99 W CA 1.407 58.750 57.345 -0.003 0.000 1.274 99 W CB -0.433 29.024 29.460 -0.005 0.000 1.148 99 W HN 0.068 nan 8.180 nan 0.000 0.498 100 L N 0.469 121.722 121.223 0.050 0.000 2.079 100 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 100 L C 2.721 179.483 176.870 -0.181 0.000 1.081 100 L CA 1.508 56.257 54.840 -0.152 0.000 0.752 100 L CB -0.924 41.158 42.059 0.038 0.000 0.896 100 L HN -0.020 nan 8.230 nan 0.000 0.433 101 E N 0.109 120.257 120.200 -0.087 0.000 2.033 101 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 101 E C 1.962 178.491 176.600 -0.120 0.000 1.011 101 E CA 1.736 58.091 56.400 -0.074 0.000 0.815 101 E CB -0.203 29.480 29.700 -0.028 0.000 0.755 101 E HN 0.545 nan 8.360 nan 0.000 0.451 102 E N 0.463 120.577 120.200 -0.143 0.000 2.038 102 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 102 E C 2.126 178.581 176.600 -0.241 0.000 1.000 102 E CA 1.803 58.107 56.400 -0.160 0.000 0.803 102 E CB 0.131 29.749 29.700 -0.137 0.000 0.750 102 E HN 0.054 nan 8.360 nan 0.000 0.448 103 V N 1.051 120.710 119.914 -0.426 0.000 2.346 103 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 103 V C 2.509 178.406 176.094 -0.328 0.000 1.037 103 V CA 1.277 63.281 62.300 -0.492 0.000 1.029 103 V CB -0.455 30.780 31.823 -0.980 0.000 0.663 103 V HN 0.301 nan 8.190 nan 0.000 0.454 104 L N -0.747 120.304 121.223 -0.286 0.000 2.049 104 L HA 0.050 4.389 4.340 -0.000 0.000 0.203 104 L C 1.244 178.043 176.870 -0.118 0.000 1.074 104 L CA 0.991 55.730 54.840 -0.169 0.000 0.749 104 L CB -0.186 41.794 42.059 -0.131 0.000 0.907 104 L HN 0.216 nan 8.230 nan 0.000 0.439 105 L N 0.000 121.156 121.223 -0.112 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 105 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502