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 3kow_1_H DATA FIRST_RESID 6 DATA SEQUENCE DFQQRRAHLA NLSDEELQTR FWEMAEKIVD PLLDLGKKNT TPSIERSVLL DATA SEQUENCE RMGFSSLEAK AIVDKTMDRG LMGKGAGHIV YKIAKEKNIS VREAGLALSE DATA SEQUENCE GKYWDDAIQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.388 176.300 0.146 0.000 2.045 6 D CA 0.000 54.056 54.000 0.093 0.000 0.868 6 D CB 0.000 40.859 40.800 0.098 0.000 0.688 7 F N 2.378 122.332 119.950 0.006 0.000 2.512 7 F HA 0.191 4.718 4.527 0.001 0.000 0.296 7 F C 2.099 177.902 175.800 0.005 0.000 1.110 7 F CA 1.324 59.327 58.000 0.005 0.000 1.446 7 F CB 0.123 39.123 39.000 -0.000 0.000 1.092 7 F HN -0.022 nan 8.300 nan 0.000 0.554 8 Q N 0.543 120.221 119.800 -0.203 0.000 2.033 8 Q HA -0.193 4.147 4.340 0.001 0.000 0.196 8 Q C 2.301 178.185 176.000 -0.194 0.000 0.970 8 Q CA 1.621 57.243 55.803 -0.302 0.000 0.828 8 Q CB -1.036 27.608 28.738 -0.156 0.000 0.895 8 Q HN 0.631 nan 8.270 nan 0.000 0.440 9 Q N 1.269 121.017 119.800 -0.087 0.000 2.062 9 Q HA -0.219 4.122 4.340 0.001 0.000 0.209 9 Q C 1.939 177.922 176.000 -0.029 0.000 0.996 9 Q CA 1.726 57.503 55.803 -0.042 0.000 0.859 9 Q CB -0.131 28.601 28.738 -0.009 0.000 0.920 9 Q HN 0.272 nan 8.270 nan 0.000 0.415 10 R N 0.145 120.638 120.500 -0.013 0.000 2.115 10 R HA -0.116 4.224 4.340 0.001 0.000 0.230 10 R C 2.491 178.814 176.300 0.038 0.000 1.111 10 R CA 1.665 57.794 56.100 0.048 0.000 0.976 10 R CB -0.299 30.061 30.300 0.100 0.000 0.870 10 R HN 0.467 nan 8.270 nan 0.000 0.445 11 R N 0.372 120.785 120.500 -0.145 0.000 2.299 11 R HA 0.215 4.555 4.340 0.001 0.000 0.197 11 R C 1.904 178.079 176.300 -0.208 0.000 0.971 11 R CA 0.830 56.791 56.100 -0.231 0.000 1.030 11 R CB -0.110 29.856 30.300 -0.556 0.000 0.932 11 R HN 0.022 nan 8.270 nan 0.000 0.477 12 A N 2.829 125.581 122.820 -0.112 0.000 1.917 12 A HA -0.265 4.056 4.320 0.001 0.000 0.219 12 A C 1.995 179.561 177.584 -0.031 0.000 1.182 12 A CA 1.765 53.761 52.037 -0.069 0.000 0.633 12 A CB -1.092 17.894 19.000 -0.023 0.000 0.819 12 A HN 0.773 nan 8.150 nan 0.000 0.448 13 H N -0.801 118.247 119.070 -0.038 0.000 2.524 13 H HA 0.103 4.660 4.556 0.001 0.000 0.282 13 H C 1.586 176.908 175.328 -0.011 0.000 1.016 13 H CA 1.297 57.333 56.048 -0.019 0.000 1.270 13 H CB -0.399 29.358 29.762 -0.009 0.000 1.394 13 H HN 0.467 nan 8.280 nan 0.000 0.568 14 L N 0.497 121.435 121.223 -0.475 0.000 2.307 14 L HA 0.131 4.471 4.340 0.001 0.000 0.211 14 L C 3.107 179.892 176.870 -0.143 0.000 1.099 14 L CA 0.522 55.165 54.840 -0.328 0.000 0.816 14 L CB -0.358 41.500 42.059 -0.336 0.000 0.952 14 L HN 0.273 nan 8.230 nan 0.000 0.455 15 A N 1.226 123.971 122.820 -0.124 0.000 1.944 15 A HA -0.339 3.981 4.320 0.001 0.000 0.222 15 A C 1.812 179.369 177.584 -0.045 0.000 1.237 15 A CA 2.745 54.735 52.037 -0.077 0.000 0.668 15 A CB -1.017 17.943 19.000 -0.066 0.000 0.830 15 A HN 0.624 nan 8.150 nan 0.000 0.471 16 N N -1.001 117.681 118.700 -0.031 0.000 2.370 16 N HA 0.311 5.051 4.740 0.001 0.000 0.198 16 N C -0.764 174.742 175.510 -0.006 0.000 1.156 16 N CA -0.332 52.711 53.050 -0.013 0.000 0.839 16 N CB 0.044 38.530 38.487 -0.002 0.000 0.989 16 N HN 0.419 nan 8.380 nan 0.000 0.468 17 L N 1.024 122.240 121.223 -0.011 0.000 2.289 17 L HA 0.292 4.633 4.340 0.001 0.000 0.285 17 L C 0.686 177.557 176.870 0.002 0.000 1.049 17 L CA -0.807 54.034 54.840 0.001 0.000 0.804 17 L CB 1.220 43.281 42.059 0.003 0.000 1.195 17 L HN 0.045 nan 8.230 nan 0.000 0.428 18 S N 0.288 115.993 115.700 0.009 0.000 2.572 18 S HA 0.015 4.485 4.470 0.001 0.000 0.267 18 S C 0.637 175.244 174.600 0.013 0.000 1.361 18 S CA -0.617 57.589 58.200 0.010 0.000 1.009 18 S CB 0.754 63.962 63.200 0.014 0.000 0.888 18 S HN 0.629 nan 8.310 nan 0.000 0.553 19 D N 1.580 121.985 120.400 0.010 0.000 2.116 19 D HA -0.130 4.511 4.640 0.001 0.000 0.193 19 D C 1.853 178.169 176.300 0.026 0.000 0.998 19 D CA 1.942 55.948 54.000 0.010 0.000 0.836 19 D CB -0.508 40.295 40.800 0.005 0.000 0.951 19 D HN 0.741 nan 8.370 nan 0.000 0.449 20 E N 0.963 121.182 120.200 0.032 0.000 2.058 20 E HA -0.180 4.171 4.350 0.001 0.000 0.194 20 E C 2.088 178.726 176.600 0.063 0.000 0.997 20 E CA 1.104 57.533 56.400 0.049 0.000 0.801 20 E CB -0.395 29.329 29.700 0.039 0.000 0.746 20 E HN 0.455 nan 8.360 nan 0.000 0.450 21 E N 0.093 120.323 120.200 0.050 0.000 2.077 21 E HA -0.151 4.199 4.350 0.001 0.000 0.193 21 E C 1.966 178.609 176.600 0.071 0.000 0.989 21 E CA 0.772 57.206 56.400 0.058 0.000 0.800 21 E CB -0.191 29.534 29.700 0.043 0.000 0.746 21 E HN 0.085 nan 8.360 nan 0.000 0.452 22 L N 1.296 122.551 121.223 0.053 0.000 2.127 22 L HA -0.253 4.087 4.340 0.001 0.000 0.211 22 L C 2.288 179.210 176.870 0.087 0.000 1.089 22 L CA 2.015 56.886 54.840 0.051 0.000 0.757 22 L CB -0.333 41.735 42.059 0.015 0.000 0.899 22 L HN 0.145 nan 8.230 nan 0.000 0.434 23 Q N -2.693 117.168 119.800 0.102 0.000 2.376 23 Q HA -0.065 4.276 4.340 0.001 0.000 0.206 23 Q C 1.635 177.825 176.000 0.316 0.000 0.921 23 Q CA 1.233 57.134 55.803 0.163 0.000 0.911 23 Q CB -0.139 28.683 28.738 0.141 0.000 1.032 23 Q HN 0.367 nan 8.270 nan 0.000 0.510 24 T N 0.981 115.678 114.554 0.238 0.000 2.857 24 T HA -0.122 4.228 4.350 0.001 0.000 0.266 24 T C 1.643 176.478 174.700 0.225 0.000 1.048 24 T CA 1.381 63.626 62.100 0.242 0.000 1.139 24 T CB -0.157 68.800 68.868 0.148 0.000 0.874 24 T HN 0.434 nan 8.240 nan 0.000 0.455 25 R N 0.218 120.822 120.500 0.172 0.000 2.073 25 R HA -0.082 4.259 4.340 0.001 0.000 0.234 25 R C 2.188 178.564 176.300 0.126 0.000 1.134 25 R CA 1.438 57.617 56.100 0.133 0.000 0.952 25 R CB -0.693 29.674 30.300 0.112 0.000 0.850 25 R HN 0.381 nan 8.270 nan 0.000 0.433 26 F N 0.209 120.146 119.950 -0.023 0.000 2.069 26 F HA -0.193 4.335 4.527 0.001 0.000 0.298 26 F C 1.571 177.255 175.800 -0.193 0.000 1.113 26 F CA 1.942 59.848 58.000 -0.158 0.000 1.214 26 F CB -0.453 38.380 39.000 -0.278 0.000 0.978 26 F HN 0.073 nan 8.300 nan 0.000 0.474 27 W N 1.211 122.613 121.300 0.170 0.000 2.402 27 W HA -0.130 4.530 4.660 0.001 0.000 0.286 27 W C 2.551 179.045 176.519 -0.041 0.000 1.221 27 W CA 1.274 58.645 57.345 0.043 0.000 1.257 27 W CB -0.334 29.205 29.460 0.132 0.000 1.120 27 W HN 0.258 nan 8.180 nan 0.000 0.551 28 E N -0.480 119.835 120.200 0.192 0.000 2.170 28 E HA -0.135 4.215 4.350 0.001 0.000 0.191 28 E C 1.983 178.598 176.600 0.025 0.000 0.981 28 E CA 0.830 57.295 56.400 0.109 0.000 0.830 28 E CB -0.821 28.938 29.700 0.098 0.000 0.775 28 E HN 0.289 nan 8.360 nan 0.000 0.470 29 M N 1.004 120.584 119.600 -0.034 0.000 2.279 29 M HA -0.070 4.411 4.480 0.001 0.000 0.264 29 M C 2.347 178.569 176.300 -0.129 0.000 1.062 29 M CA 1.456 56.708 55.300 -0.080 0.000 1.099 29 M CB -0.165 32.371 32.600 -0.106 0.000 1.394 29 M HN 0.312 nan 8.290 nan 0.000 0.426 30 A N -0.320 122.385 122.820 -0.192 0.000 1.897 30 A HA -0.161 4.159 4.320 0.001 0.000 0.215 30 A C 1.931 179.501 177.584 -0.023 0.000 1.181 30 A CA 1.471 53.401 52.037 -0.179 0.000 0.620 30 A CB -0.578 18.246 19.000 -0.293 0.000 0.821 30 A HN 0.502 nan 8.150 nan 0.000 0.443 31 E N 0.026 120.253 120.200 0.046 0.000 2.110 31 E HA -0.191 4.159 4.350 0.001 0.000 0.193 31 E C 1.886 178.498 176.600 0.020 0.000 0.988 31 E CA 1.078 57.511 56.400 0.055 0.000 0.804 31 E CB -0.056 29.686 29.700 0.071 0.000 0.745 31 E HN 0.500 nan 8.360 nan 0.000 0.458 32 K N 0.343 120.745 120.400 0.005 0.000 2.001 32 K HA -0.190 4.131 4.320 0.001 0.000 0.214 32 K C 2.240 178.832 176.600 -0.012 0.000 1.050 32 K CA 1.624 57.908 56.287 -0.005 0.000 0.934 32 K CB -0.344 32.148 32.500 -0.013 0.000 0.718 32 K HN 0.240 nan 8.250 nan 0.000 0.443 33 I N 1.203 121.756 120.570 -0.029 0.000 2.264 33 I HA -0.241 3.930 4.170 0.001 0.000 0.248 33 I C 2.273 178.380 176.117 -0.016 0.000 1.111 33 I CA 1.157 62.439 61.300 -0.030 0.000 1.382 33 I CB -0.332 37.636 38.000 -0.053 0.000 1.060 33 I HN 0.041 nan 8.210 nan 0.000 0.418 34 V N -3.040 116.870 119.914 -0.007 0.000 3.306 34 V HA -0.059 4.062 4.120 0.001 0.000 0.264 34 V C 1.792 177.891 176.094 0.008 0.000 1.149 34 V CA 1.095 63.397 62.300 0.004 0.000 1.143 34 V CB -0.498 31.336 31.823 0.017 0.000 0.767 34 V HN 0.214 nan 8.190 nan 0.000 0.476 35 D N 1.724 122.128 120.400 0.007 0.000 2.092 35 D HA -0.062 4.578 4.640 0.001 0.000 0.193 35 D C 0.028 176.332 176.300 0.005 0.000 0.994 35 D CA 2.065 56.070 54.000 0.008 0.000 0.828 35 D CB -1.423 39.381 40.800 0.008 0.000 0.963 35 D HN 0.395 nan 8.370 nan 0.000 0.450 36 P HA -0.121 nan 4.420 nan 0.000 0.215 36 P C 1.757 179.059 177.300 0.004 0.000 1.157 36 P CA 0.910 64.011 63.100 0.002 0.000 0.874 36 P CB -0.046 31.654 31.700 -0.000 0.000 0.790 37 L N -1.593 119.633 121.223 0.004 0.000 1.994 37 L HA -0.189 4.152 4.340 0.001 0.000 0.208 37 L C 2.565 179.439 176.870 0.007 0.000 1.071 37 L CA 1.456 56.299 54.840 0.005 0.000 0.745 37 L CB -1.253 40.809 42.059 0.005 0.000 0.892 37 L HN -0.040 nan 8.230 nan 0.000 0.431 38 L N -0.165 121.063 121.223 0.009 0.000 2.051 38 L HA -0.313 4.027 4.340 0.001 0.000 0.214 38 L C 2.399 179.274 176.870 0.008 0.000 1.076 38 L CA 1.377 56.223 54.840 0.009 0.000 0.758 38 L CB -0.561 41.504 42.059 0.010 0.000 0.890 38 L HN 0.355 nan 8.230 nan 0.000 0.433 39 D N -0.017 120.387 120.400 0.007 0.000 2.123 39 D HA -0.190 4.451 4.640 0.001 0.000 0.196 39 D C 2.290 178.594 176.300 0.007 0.000 0.992 39 D CA 1.252 55.255 54.000 0.006 0.000 0.833 39 D CB -0.080 40.723 40.800 0.005 0.000 0.954 39 D HN 0.226 nan 8.370 nan 0.000 0.455 40 L N -0.032 121.195 121.223 0.006 0.000 2.042 40 L HA -0.124 4.216 4.340 0.001 0.000 0.210 40 L C 2.613 179.488 176.870 0.008 0.000 1.076 40 L CA 1.555 56.399 54.840 0.007 0.000 0.749 40 L CB -0.690 41.373 42.059 0.006 0.000 0.893 40 L HN 0.109 nan 8.230 nan 0.000 0.432 41 G N -0.408 108.397 108.800 0.008 0.000 2.432 41 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 41 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 41 G C 1.688 176.594 174.900 0.009 0.000 1.135 41 G CA 0.682 45.788 45.100 0.009 0.000 0.767 41 G HN 0.297 nan 8.290 nan 0.000 0.550 42 K N 0.366 120.771 120.400 0.008 0.000 2.025 42 K HA 0.008 4.329 4.320 0.001 0.000 0.207 42 K C 2.409 179.015 176.600 0.010 0.000 1.049 42 K CA 1.241 57.532 56.287 0.008 0.000 0.933 42 K CB -0.047 32.457 32.500 0.007 0.000 0.714 42 K HN 0.197 nan 8.250 nan 0.000 0.438 43 K N 0.075 120.481 120.400 0.010 0.000 2.361 43 K HA 0.090 4.410 4.320 0.001 0.000 0.196 43 K C 0.307 176.915 176.600 0.013 0.000 1.039 43 K CA 0.341 56.635 56.287 0.012 0.000 1.001 43 K CB 0.201 32.707 32.500 0.010 0.000 0.795 43 K HN 0.160 nan 8.250 nan 0.000 0.495 44 N N 0.414 119.122 118.700 0.013 0.000 2.545 44 N HA 0.233 4.974 4.740 0.001 0.000 0.289 44 N C -0.738 174.781 175.510 0.016 0.000 1.279 44 N CA -0.263 52.795 53.050 0.014 0.000 0.824 44 N CB 2.134 40.628 38.487 0.011 0.000 1.395 44 N HN -0.193 nan 8.380 nan 0.000 0.526 45 T N -1.130 113.434 114.554 0.017 0.000 2.812 45 T HA 0.656 5.007 4.350 0.001 0.000 0.294 45 T C -1.056 173.654 174.700 0.016 0.000 1.159 45 T CA -0.366 61.745 62.100 0.018 0.000 1.008 45 T CB 1.381 70.264 68.868 0.025 0.000 1.289 45 T HN 0.704 nan 8.240 nan 0.000 0.514 46 T N -0.277 114.287 114.554 0.016 0.000 2.841 46 T HA 0.614 4.964 4.350 0.001 0.000 0.296 46 T C -2.319 172.390 174.700 0.015 0.000 1.166 46 T CA -1.482 60.626 62.100 0.013 0.000 1.007 46 T CB 1.263 70.138 68.868 0.011 0.000 1.253 46 T HN 0.300 nan 8.240 nan 0.000 0.511 47 P HA -0.110 nan 4.420 nan 0.000 0.216 47 P C 1.847 179.157 177.300 0.017 0.000 1.150 47 P CA 1.769 64.877 63.100 0.012 0.000 0.837 47 P CB -0.105 31.598 31.700 0.006 0.000 0.786 48 S N -1.074 114.635 115.700 0.016 0.000 2.383 48 S HA -0.108 4.362 4.470 0.001 0.000 0.227 48 S C 1.973 176.586 174.600 0.022 0.000 1.026 48 S CA 0.986 59.197 58.200 0.018 0.000 0.981 48 S CB -1.553 61.657 63.200 0.016 0.000 0.818 48 S HN 0.077 nan 8.310 nan 0.000 0.472 49 I N 1.659 122.242 120.570 0.022 0.000 2.202 49 I HA -0.097 4.073 4.170 0.001 0.000 0.242 49 I C 2.773 178.908 176.117 0.030 0.000 1.091 49 I CA 1.285 62.600 61.300 0.024 0.000 1.368 49 I CB -0.443 37.571 38.000 0.022 0.000 1.058 49 I HN 0.206 nan 8.210 nan 0.000 0.410 50 E N 0.961 121.180 120.200 0.031 0.000 2.209 50 E HA -0.170 4.181 4.350 0.001 0.000 0.196 50 E C 2.227 178.851 176.600 0.039 0.000 0.993 50 E CA 0.988 57.411 56.400 0.038 0.000 0.819 50 E CB -0.214 29.509 29.700 0.039 0.000 0.745 50 E HN 0.449 nan 8.360 nan 0.000 0.477 51 R N 0.117 120.638 120.500 0.035 0.000 2.093 51 R HA -0.026 4.314 4.340 0.001 0.000 0.224 51 R C 2.520 178.851 176.300 0.053 0.000 1.101 51 R CA 1.260 57.384 56.100 0.040 0.000 0.979 51 R CB -0.224 30.096 30.300 0.033 0.000 0.877 51 R HN 0.172 nan 8.270 nan 0.000 0.441 52 S N 0.429 116.156 115.700 0.045 0.000 2.399 52 S HA -0.087 4.383 4.470 0.001 0.000 0.231 52 S C 2.136 176.770 174.600 0.057 0.000 1.022 52 S CA 1.096 59.324 58.200 0.047 0.000 0.983 52 S CB -0.480 62.741 63.200 0.034 0.000 0.803 52 S HN 0.027 nan 8.310 nan 0.000 0.480 53 V N 2.271 122.219 119.914 0.056 0.000 2.287 53 V HA -0.160 3.961 4.120 0.001 0.000 0.248 53 V C 2.609 178.768 176.094 0.108 0.000 1.053 53 V CA 2.079 64.418 62.300 0.065 0.000 1.027 53 V CB -0.859 30.998 31.823 0.057 0.000 0.646 53 V HN 0.480 nan 8.190 nan 0.000 0.447 54 L N -0.975 120.323 121.223 0.124 0.000 2.046 54 L HA -0.178 4.162 4.340 0.001 0.000 0.208 54 L C 2.412 179.463 176.870 0.301 0.000 1.077 54 L CA 1.355 56.331 54.840 0.227 0.000 0.747 54 L CB -0.587 41.521 42.059 0.083 0.000 0.896 54 L HN 0.275 nan 8.230 nan 0.000 0.432 55 L N -0.449 120.881 121.223 0.177 0.000 2.043 55 L HA -0.258 4.082 4.340 0.001 0.000 0.212 55 L C 2.740 179.672 176.870 0.102 0.000 1.075 55 L CA 1.418 56.340 54.840 0.138 0.000 0.752 55 L CB -0.371 41.740 42.059 0.086 0.000 0.891 55 L HN 0.225 nan 8.230 nan 0.000 0.432 56 R N -0.871 119.683 120.500 0.089 0.000 2.280 56 R HA -0.020 4.320 4.340 0.001 0.000 0.207 56 R C 1.850 178.178 176.300 0.047 0.000 1.043 56 R CA 0.654 56.785 56.100 0.053 0.000 1.006 56 R CB 0.026 30.351 30.300 0.041 0.000 0.885 56 R HN 0.361 nan 8.270 nan 0.000 0.467 57 M N -1.156 118.504 119.600 0.099 0.000 2.495 57 M HA 0.171 4.651 4.480 0.001 0.000 0.237 57 M C 0.597 176.803 176.300 -0.157 0.000 1.131 57 M CA 0.407 55.742 55.300 0.059 0.000 1.032 57 M CB 1.375 34.123 32.600 0.246 0.000 1.513 57 M HN 0.328 nan 8.290 nan 0.000 0.488 58 G N 0.445 109.162 108.800 -0.138 0.000 2.134 58 G HA2 -0.214 3.747 3.960 0.001 0.000 0.209 58 G HA3 -0.214 3.747 3.960 0.001 0.000 0.209 58 G C -0.276 174.385 174.900 -0.399 0.000 0.993 58 G CA -0.642 44.302 45.100 -0.261 0.000 0.669 58 G HN 0.334 nan 8.290 nan 0.000 0.519 59 F N 1.712 121.678 119.950 0.026 0.000 2.399 59 F HA 0.692 5.220 4.527 0.001 0.000 0.328 59 F C 1.278 177.094 175.800 0.027 0.000 1.084 59 F CA -0.211 57.806 58.000 0.030 0.000 1.053 59 F CB 1.477 40.499 39.000 0.038 0.000 1.209 59 F HN 0.248 nan 8.300 nan 0.000 0.502 60 S N 0.405 116.237 115.700 0.222 0.000 2.589 60 S HA 0.049 4.520 4.470 0.001 0.000 0.265 60 S C 1.084 175.760 174.600 0.127 0.000 1.342 60 S CA -0.098 58.182 58.200 0.134 0.000 1.005 60 S CB 0.749 64.013 63.200 0.107 0.000 0.909 60 S HN 0.687 nan 8.310 nan 0.000 0.555 61 S N 1.864 117.615 115.700 0.084 0.000 2.453 61 S HA -0.006 4.465 4.470 0.001 0.000 0.231 61 S C 1.709 176.343 174.600 0.058 0.000 1.005 61 S CA 0.689 58.929 58.200 0.067 0.000 0.949 61 S CB -0.753 62.476 63.200 0.048 0.000 0.774 61 S HN 0.650 nan 8.310 nan 0.000 0.510 62 L N 1.016 122.276 121.223 0.061 0.000 2.068 62 L HA 0.026 4.366 4.340 0.001 0.000 0.204 62 L C 2.774 179.676 176.870 0.053 0.000 1.076 62 L CA 1.208 56.078 54.840 0.050 0.000 0.753 62 L CB -0.547 41.540 42.059 0.047 0.000 0.910 62 L HN 0.243 nan 8.230 nan 0.000 0.439 63 E N 0.525 120.771 120.200 0.077 0.000 2.038 63 E HA -0.260 4.090 4.350 0.001 0.000 0.195 63 E C 2.276 178.881 176.600 0.009 0.000 1.000 63 E CA 1.464 57.904 56.400 0.066 0.000 0.803 63 E CB -0.281 29.512 29.700 0.154 0.000 0.750 63 E HN 0.471 nan 8.360 nan 0.000 0.448 64 A N 1.366 124.206 122.820 0.034 0.000 1.948 64 A HA -0.304 4.016 4.320 0.001 0.000 0.220 64 A C 2.046 179.633 177.584 0.006 0.000 1.177 64 A CA 1.866 53.905 52.037 0.003 0.000 0.636 64 A CB -0.470 18.565 19.000 0.058 0.000 0.815 64 A HN 0.107 nan 8.150 nan 0.000 0.449 65 K N -0.464 119.948 120.400 0.020 0.000 1.985 65 K HA -0.104 4.216 4.320 0.001 0.000 0.210 65 K C 2.285 178.890 176.600 0.009 0.000 1.047 65 K CA 1.285 57.581 56.287 0.015 0.000 0.932 65 K CB -0.400 32.111 32.500 0.018 0.000 0.716 65 K HN 0.356 nan 8.250 nan 0.000 0.439 66 A N 1.603 124.432 122.820 0.015 0.000 1.873 66 A HA -0.199 4.121 4.320 0.001 0.000 0.218 66 A C 2.164 179.773 177.584 0.041 0.000 1.193 66 A CA 1.929 53.978 52.037 0.020 0.000 0.629 66 A CB -0.831 18.190 19.000 0.036 0.000 0.826 66 A HN 0.398 nan 8.150 nan 0.000 0.447 67 I N -0.508 120.096 120.570 0.058 0.000 2.113 67 I HA -0.281 3.889 4.170 0.001 0.000 0.242 67 I C 2.343 178.528 176.117 0.113 0.000 1.064 67 I CA 1.619 63.000 61.300 0.134 0.000 1.320 67 I CB -0.412 37.587 38.000 -0.001 0.000 1.028 67 I HN 0.179 nan 8.210 nan 0.000 0.406 68 V N 0.471 120.410 119.914 0.041 0.000 2.515 68 V HA -0.256 3.864 4.120 0.001 0.000 0.250 68 V C 1.965 178.052 176.094 -0.010 0.000 1.058 68 V CA 1.813 64.130 62.300 0.027 0.000 1.064 68 V CB -0.644 31.189 31.823 0.017 0.000 0.675 68 V HN 0.419 nan 8.190 nan 0.000 0.461 69 D N 0.014 120.398 120.400 -0.027 0.000 2.183 69 D HA -0.103 4.537 4.640 0.001 0.000 0.203 69 D C 2.120 178.332 176.300 -0.146 0.000 0.969 69 D CA 0.942 54.902 54.000 -0.066 0.000 0.842 69 D CB -0.054 40.716 40.800 -0.049 0.000 0.957 69 D HN 0.449 nan 8.370 nan 0.000 0.484 70 K N 0.131 120.408 120.400 -0.205 0.000 2.366 70 K HA 0.029 4.349 4.320 0.001 0.000 0.198 70 K C 1.830 178.012 176.600 -0.696 0.000 1.044 70 K CA 0.528 56.496 56.287 -0.532 0.000 0.973 70 K CB 0.190 32.249 32.500 -0.736 0.000 0.767 70 K HN -0.004 nan 8.250 nan 0.000 0.475 71 T N 1.432 115.818 114.554 -0.281 0.000 2.942 71 T HA 0.032 4.383 4.350 0.001 0.000 0.265 71 T C 1.829 176.473 174.700 -0.092 0.000 1.062 71 T CA 0.834 62.882 62.100 -0.086 0.000 1.139 71 T CB 0.045 68.980 68.868 0.110 0.000 0.883 71 T HN 0.130 nan 8.240 nan 0.000 0.468 72 M N 0.818 120.359 119.600 -0.099 0.000 2.193 72 M HA -0.038 4.442 4.480 0.001 0.000 0.265 72 M C 1.896 178.136 176.300 -0.100 0.000 1.071 72 M CA 1.132 56.388 55.300 -0.074 0.000 1.140 72 M CB -0.278 32.288 32.600 -0.056 0.000 1.369 72 M HN 0.030 nan 8.290 nan 0.000 0.423 73 D N 0.623 120.933 120.400 -0.151 0.000 2.190 73 D HA -0.148 4.493 4.640 0.001 0.000 0.200 73 D C 1.295 177.508 176.300 -0.145 0.000 0.992 73 D CA 1.281 55.188 54.000 -0.155 0.000 0.854 73 D CB -0.158 40.517 40.800 -0.208 0.000 0.936 73 D HN 0.342 nan 8.370 nan 0.000 0.462 74 R N -0.666 119.729 120.500 -0.174 0.000 2.507 74 R HA 0.297 4.637 4.340 0.001 0.000 0.298 74 R C 0.950 177.220 176.300 -0.049 0.000 0.999 74 R CA 0.267 56.295 56.100 -0.120 0.000 1.082 74 R CB 0.621 30.825 30.300 -0.161 0.000 1.246 74 R HN 0.033 nan 8.270 nan 0.000 0.553 75 G N 1.293 110.066 108.800 -0.044 0.000 2.283 75 G HA2 -0.247 3.713 3.960 0.001 0.000 0.280 75 G HA3 -0.247 3.713 3.960 0.001 0.000 0.280 75 G C 0.409 175.312 174.900 0.006 0.000 1.029 75 G CA -0.001 45.089 45.100 -0.016 0.000 0.840 75 G HN 0.225 nan 8.290 nan 0.000 0.505 76 L N -0.447 120.788 121.223 0.019 0.000 2.616 76 L HA 0.381 4.722 4.340 0.001 0.000 0.229 76 L C 2.704 179.601 176.870 0.046 0.000 1.110 76 L CA 0.488 55.358 54.840 0.050 0.000 0.884 76 L CB -0.390 41.740 42.059 0.117 0.000 1.115 76 L HN 0.286 nan 8.230 nan 0.000 0.481 77 M N -0.251 119.370 119.600 0.034 0.000 2.116 77 M HA -0.191 4.290 4.480 0.001 0.000 0.255 77 M C 1.933 178.256 176.300 0.038 0.000 1.075 77 M CA 1.811 57.132 55.300 0.035 0.000 1.087 77 M CB -1.638 30.973 32.600 0.019 0.000 1.340 77 M HN 0.358 nan 8.290 nan 0.000 0.402 78 G N -0.841 107.978 108.800 0.031 0.000 2.848 78 G HA2 -0.110 3.851 3.960 0.001 0.000 0.208 78 G HA3 -0.110 3.851 3.960 0.001 0.000 0.208 78 G C 1.672 176.600 174.900 0.046 0.000 1.152 78 G CA 0.265 45.385 45.100 0.034 0.000 0.789 78 G HN 0.318 nan 8.290 nan 0.000 0.531 79 K N 0.041 120.468 120.400 0.046 0.000 2.244 79 K HA 0.221 4.541 4.320 0.001 0.000 0.200 79 K C 1.016 177.692 176.600 0.126 0.000 1.052 79 K CA 0.810 57.127 56.287 0.049 0.000 0.980 79 K CB 0.546 33.016 32.500 -0.051 0.000 0.838 79 K HN 0.354 nan 8.250 nan 0.000 0.481 80 G N 0.750 109.613 108.800 0.105 0.000 3.306 80 G HA2 0.070 4.030 3.960 0.001 0.000 0.672 80 G HA3 0.070 4.030 3.960 0.001 0.000 0.672 80 G C 0.586 175.563 174.900 0.129 0.000 1.212 80 G CA -0.137 45.041 45.100 0.131 0.000 1.150 80 G HN 0.148 nan 8.290 nan 0.000 0.509 81 A N 1.293 124.172 122.820 0.098 0.000 1.917 81 A HA 0.144 4.465 4.320 0.001 0.000 0.219 81 A C 2.797 180.436 177.584 0.092 0.000 1.182 81 A CA 2.959 55.053 52.037 0.095 0.000 0.633 81 A CB -0.725 18.318 19.000 0.072 0.000 0.819 81 A HN 2.199 nan 8.150 nan 0.000 0.448 82 G N -1.649 107.212 108.800 0.102 0.000 2.421 82 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 82 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 82 G C 1.458 176.470 174.900 0.186 0.000 1.171 82 G CA 1.260 46.432 45.100 0.120 0.000 0.775 82 G HN 0.815 nan 8.290 nan 0.000 0.543 83 H N 0.104 119.216 119.070 0.069 0.000 2.321 83 H HA -0.135 4.422 4.556 0.001 0.000 0.295 83 H C 2.583 177.979 175.328 0.114 0.000 1.102 83 H CA 1.294 57.404 56.048 0.103 0.000 1.266 83 H CB 0.029 29.834 29.762 0.071 0.000 1.363 83 H HN 0.229 nan 8.280 nan 0.000 0.492 84 I N 0.349 121.004 120.570 0.141 0.000 2.208 84 I HA -0.242 3.928 4.170 0.001 0.000 0.245 84 I C 2.486 178.597 176.117 -0.009 0.000 1.097 84 I CA 0.941 62.241 61.300 0.000 0.000 1.363 84 I CB -0.821 37.163 38.000 -0.027 0.000 1.051 84 I HN 0.266 nan 8.210 nan 0.000 0.413 85 V N 0.010 119.947 119.914 0.040 0.000 2.667 85 V HA -0.269 3.852 4.120 0.001 0.000 0.252 85 V C 2.238 178.398 176.094 0.111 0.000 1.065 85 V CA 1.342 63.660 62.300 0.029 0.000 1.083 85 V CB -0.696 31.159 31.823 0.054 0.000 0.692 85 V HN 0.337 nan 8.190 nan 0.000 0.468 86 Y N 2.097 122.435 120.300 0.062 0.000 2.109 86 Y HA -0.172 4.378 4.550 0.001 0.000 0.281 86 Y C 2.579 178.505 175.900 0.042 0.000 1.113 86 Y CA 2.518 60.656 58.100 0.063 0.000 1.098 86 Y CB -0.855 37.650 38.460 0.076 0.000 0.996 86 Y HN 0.132 nan 8.280 nan 0.000 0.485 87 K N 0.879 121.296 120.400 0.027 0.000 2.113 87 K HA -0.155 4.166 4.320 0.001 0.000 0.208 87 K C 1.917 178.411 176.600 -0.176 0.000 1.047 87 K CA 1.989 58.214 56.287 -0.104 0.000 0.928 87 K CB -1.370 31.157 32.500 0.046 0.000 0.716 87 K HN 0.517 nan 8.250 nan 0.000 0.446 88 I N 0.790 121.265 120.570 -0.157 0.000 2.226 88 I HA -0.145 4.025 4.170 0.001 0.000 0.245 88 I C 2.867 178.831 176.117 -0.255 0.000 1.100 88 I CA 1.504 62.666 61.300 -0.230 0.000 1.374 88 I CB -1.147 36.699 38.000 -0.255 0.000 1.057 88 I HN 0.437 nan 8.210 nan 0.000 0.413 89 A N 0.199 122.897 122.820 -0.202 0.000 2.067 89 A HA -0.173 4.147 4.320 0.001 0.000 0.219 89 A C 2.344 179.795 177.584 -0.221 0.000 1.158 89 A CA 1.247 53.176 52.037 -0.181 0.000 0.661 89 A CB -0.267 18.674 19.000 -0.098 0.000 0.801 89 A HN 0.348 nan 8.150 nan 0.000 0.452 90 K N -0.773 119.454 120.400 -0.288 0.000 2.141 90 K HA 0.023 4.344 4.320 0.001 0.000 0.202 90 K C 1.322 177.809 176.600 -0.188 0.000 1.045 90 K CA 0.586 56.719 56.287 -0.258 0.000 0.971 90 K CB -0.031 32.261 32.500 -0.347 0.000 0.795 90 K HN 0.266 nan 8.250 nan 0.000 0.459 91 E N 0.919 121.006 120.200 -0.188 0.000 2.510 91 E HA -0.111 4.239 4.350 0.001 0.000 0.202 91 E C 0.741 177.238 176.600 -0.172 0.000 1.072 91 E CA 0.872 57.179 56.400 -0.155 0.000 0.883 91 E CB 0.315 29.929 29.700 -0.144 0.000 0.818 91 E HN 0.119 nan 8.360 nan 0.000 0.548 92 K N -0.562 119.716 120.400 -0.203 0.000 2.517 92 K HA 0.108 4.428 4.320 0.001 0.000 0.210 92 K C -0.330 176.183 176.600 -0.144 0.000 1.166 92 K CA -0.233 55.929 56.287 -0.208 0.000 1.030 92 K CB 0.285 32.565 32.500 -0.366 0.000 0.974 92 K HN 0.053 nan 8.250 nan 0.000 0.585 93 N N 2.094 120.716 118.700 -0.131 0.000 2.641 93 N HA -0.193 4.548 4.740 0.001 0.000 0.267 93 N C -0.541 174.921 175.510 -0.080 0.000 1.087 93 N CA 0.658 53.651 53.050 -0.095 0.000 0.731 93 N CB -1.244 37.202 38.487 -0.069 0.000 0.886 93 N HN 0.413 nan 8.380 nan 0.000 0.547 94 I N -4.048 116.467 120.570 -0.091 0.000 3.174 94 I HA 0.615 4.785 4.170 0.001 0.000 0.313 94 I C 0.434 176.524 176.117 -0.044 0.000 1.155 94 I CA -1.251 60.015 61.300 -0.057 0.000 0.977 94 I CB 1.944 39.912 38.000 -0.053 0.000 1.248 94 I HN 0.076 nan 8.210 nan 0.000 0.453 95 S N 1.453 117.144 115.700 -0.017 0.000 2.576 95 S HA 0.223 4.694 4.470 0.001 0.000 0.276 95 S C 0.934 175.547 174.600 0.023 0.000 1.339 95 S CA -0.491 57.708 58.200 -0.003 0.000 1.039 95 S CB 1.672 64.870 63.200 -0.003 0.000 0.902 95 S HN 0.546 nan 8.310 nan 0.000 0.516 96 V N 2.963 122.904 119.914 0.046 0.000 2.380 96 V HA -0.192 3.929 4.120 0.001 0.000 0.251 96 V C 2.908 179.097 176.094 0.159 0.000 1.063 96 V CA 2.509 64.880 62.300 0.117 0.000 1.055 96 V CB -1.074 30.836 31.823 0.146 0.000 0.657 96 V HN 0.988 nan 8.190 nan 0.000 0.455 97 R N 0.640 121.152 120.500 0.020 0.000 2.105 97 R HA -0.184 4.156 4.340 0.001 0.000 0.239 97 R C 2.010 178.391 176.300 0.135 0.000 1.135 97 R CA 2.049 58.121 56.100 -0.046 0.000 0.967 97 R CB -0.396 29.838 30.300 -0.111 0.000 0.861 97 R HN 0.668 nan 8.270 nan 0.000 0.442 98 E N -0.950 119.313 120.200 0.104 0.000 2.190 98 E HA 0.076 4.426 4.350 0.001 0.000 0.191 98 E C 1.892 178.570 176.600 0.129 0.000 0.978 98 E CA 0.603 57.068 56.400 0.109 0.000 0.839 98 E CB -0.037 29.701 29.700 0.064 0.000 0.787 98 E HN 0.418 nan 8.360 nan 0.000 0.473 99 A N 1.591 124.473 122.820 0.103 0.000 1.858 99 A HA -0.120 4.201 4.320 0.001 0.000 0.216 99 A C 2.422 180.049 177.584 0.072 0.000 1.190 99 A CA 1.859 53.926 52.037 0.049 0.000 0.617 99 A CB -1.287 17.704 19.000 -0.014 0.000 0.827 99 A HN 0.342 nan 8.150 nan 0.000 0.443 100 G N -0.471 108.425 108.800 0.161 0.000 2.421 100 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 100 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 100 G C 1.458 176.372 174.900 0.023 0.000 1.171 100 G CA 1.179 46.261 45.100 -0.030 0.000 0.775 100 G HN 0.356 nan 8.290 nan 0.000 0.543 101 L N 1.491 122.848 121.223 0.224 0.000 2.012 101 L HA 0.007 4.347 4.340 0.001 0.000 0.210 101 L C 3.246 180.176 176.870 0.100 0.000 1.073 101 L CA 1.998 56.942 54.840 0.174 0.000 0.748 101 L CB -1.036 41.134 42.059 0.186 0.000 0.891 101 L HN 0.290 nan 8.230 nan 0.000 0.431 102 A N -0.844 122.040 122.820 0.107 0.000 1.865 102 A HA -0.234 4.086 4.320 0.001 0.000 0.217 102 A C 2.326 179.933 177.584 0.037 0.000 1.191 102 A CA 2.107 54.194 52.037 0.084 0.000 0.623 102 A CB -0.955 18.175 19.000 0.218 0.000 0.826 102 A HN 0.444 nan 8.150 nan 0.000 0.444 103 L N 0.346 121.565 121.223 -0.005 0.000 1.990 103 L HA -0.268 4.073 4.340 0.001 0.000 0.213 103 L C 3.067 180.033 176.870 0.161 0.000 1.072 103 L CA 1.935 56.713 54.840 -0.104 0.000 0.755 103 L CB -0.591 41.285 42.059 -0.306 0.000 0.889 103 L HN 0.658 nan 8.230 nan 0.000 0.432 104 S N -0.440 115.316 115.700 0.092 0.000 2.420 104 S HA -0.253 4.217 4.470 0.001 0.000 0.237 104 S C 1.576 176.252 174.600 0.127 0.000 1.023 104 S CA 1.761 60.027 58.200 0.109 0.000 0.991 104 S CB -0.427 62.803 63.200 0.050 0.000 0.792 104 S HN 0.584 nan 8.310 nan 0.000 0.488 105 E N 0.134 120.401 120.200 0.111 0.000 2.447 105 E HA 0.339 4.689 4.350 0.001 0.000 0.195 105 E C 1.525 178.188 176.600 0.104 0.000 1.028 105 E CA 0.292 56.741 56.400 0.082 0.000 0.876 105 E CB 0.157 29.883 29.700 0.044 0.000 0.885 105 E HN 0.706 nan 8.360 nan 0.000 0.500 106 G N 1.600 110.522 108.800 0.205 0.000 2.391 106 G HA2 -0.223 3.738 3.960 0.001 0.000 0.204 106 G HA3 -0.223 3.738 3.960 0.001 0.000 0.204 106 G C 0.190 175.249 174.900 0.265 0.000 1.012 106 G CA -0.439 44.829 45.100 0.281 0.000 0.651 106 G HN 0.092 nan 8.290 nan 0.000 0.494 107 K N -0.139 120.263 120.400 0.002 0.000 2.397 107 K HA 0.342 4.662 4.320 0.001 0.000 0.265 107 K C 0.679 177.139 176.600 -0.233 0.000 0.982 107 K CA 0.458 56.602 56.287 -0.240 0.000 0.931 107 K CB 0.195 32.351 32.500 -0.574 0.000 0.943 107 K HN 0.525 nan 8.250 nan 0.000 0.501 108 Y N -3.016 117.242 120.300 -0.070 0.000 4.881 108 Y HA -0.241 4.309 4.550 0.001 0.000 0.241 108 Y C 0.743 176.523 175.900 -0.200 0.000 0.985 108 Y CA 0.609 58.617 58.100 -0.152 0.000 1.976 108 Y CB -2.722 35.599 38.460 -0.232 0.000 1.528 108 Y HN 0.729 nan 8.280 nan 0.000 0.581 109 W N 0.403 121.758 121.300 0.092 0.000 2.409 109 W HA -0.010 4.650 4.660 0.001 0.000 0.299 109 W C 2.380 178.923 176.519 0.040 0.000 1.203 109 W CA 2.211 59.587 57.345 0.051 0.000 1.298 109 W CB -0.786 28.684 29.460 0.017 0.000 1.127 109 W HN 0.363 nan 8.180 nan 0.000 0.528 110 D N 0.259 120.805 120.400 0.244 0.000 2.116 110 D HA -0.241 4.399 4.640 0.001 0.000 0.193 110 D C 1.443 177.810 176.300 0.112 0.000 0.998 110 D CA 2.010 56.099 54.000 0.148 0.000 0.836 110 D CB -0.863 39.999 40.800 0.104 0.000 0.951 110 D HN 0.137 nan 8.370 nan 0.000 0.449 111 D N 0.133 120.595 120.400 0.104 0.000 2.116 111 D HA -0.121 4.519 4.640 0.001 0.000 0.193 111 D C 2.652 178.967 176.300 0.024 0.000 0.998 111 D CA 1.807 55.841 54.000 0.055 0.000 0.836 111 D CB -0.499 40.334 40.800 0.054 0.000 0.951 111 D HN 0.484 nan 8.370 nan 0.000 0.449 112 A N 1.109 123.944 122.820 0.026 0.000 1.865 112 A HA -0.190 4.131 4.320 0.001 0.000 0.217 112 A C 2.423 180.053 177.584 0.078 0.000 1.191 112 A CA 1.242 53.285 52.037 0.009 0.000 0.623 112 A CB -0.905 18.096 19.000 0.002 0.000 0.826 112 A HN 0.220 nan 8.150 nan 0.000 0.444 113 I N -0.167 120.486 120.570 0.138 0.000 2.335 113 I HA -0.259 3.912 4.170 0.001 0.000 0.251 113 I C 1.518 177.666 176.117 0.051 0.000 1.129 113 I CA 0.804 62.165 61.300 0.102 0.000 1.402 113 I CB -0.383 37.681 38.000 0.106 0.000 1.069 113 I HN 0.504 nan 8.210 nan 0.000 0.424 114 Q N 0.000 119.823 119.800 0.039 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 114 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 114 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481