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 3kp0_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 0.000 176.390 176.300 0.150 0.000 2.045 6 D CA 0.000 54.054 54.000 0.090 0.000 0.868 6 D CB 0.000 40.856 40.800 0.093 0.000 0.688 7 F N 1.462 121.411 119.950 -0.001 0.000 2.374 7 F HA 0.299 4.826 4.527 0.001 0.000 0.291 7 F C 1.878 177.671 175.800 -0.011 0.000 1.084 7 F CA 1.039 59.035 58.000 -0.005 0.000 1.413 7 F CB -0.063 38.931 39.000 -0.010 0.000 1.099 7 F HN -0.048 nan 8.300 nan 0.000 0.534 8 Q N 0.521 120.182 119.800 -0.232 0.000 2.170 8 Q HA -0.229 4.112 4.340 0.001 0.000 0.203 8 Q C 2.131 177.992 176.000 -0.232 0.000 0.976 8 Q CA 1.573 57.167 55.803 -0.350 0.000 0.858 8 Q CB -0.592 28.038 28.738 -0.179 0.000 0.907 8 Q HN 0.613 nan 8.270 nan 0.000 0.433 9 Q N 0.301 120.034 119.800 -0.111 0.000 2.212 9 Q HA -0.025 4.315 4.340 0.001 0.000 0.199 9 Q C 1.850 177.829 176.000 -0.034 0.000 0.950 9 Q CA 0.479 56.248 55.803 -0.058 0.000 0.863 9 Q CB 0.269 29.000 28.738 -0.012 0.000 0.944 9 Q HN 0.248 nan 8.270 nan 0.000 0.465 10 R N 0.108 120.601 120.500 -0.012 0.000 2.148 10 R HA -0.079 4.262 4.340 0.001 0.000 0.223 10 R C 2.208 178.504 176.300 -0.007 0.000 1.088 10 R CA 1.334 57.474 56.100 0.068 0.000 0.985 10 R CB -0.078 30.312 30.300 0.149 0.000 0.880 10 R HN 0.251 nan 8.270 nan 0.000 0.451 11 R N 0.295 120.679 120.500 -0.194 0.000 2.275 11 R HA 0.204 4.544 4.340 0.001 0.000 0.199 11 R C 1.958 178.061 176.300 -0.328 0.000 0.989 11 R CA 0.862 56.772 56.100 -0.317 0.000 1.016 11 R CB -0.175 29.792 30.300 -0.555 0.000 0.918 11 R HN 0.003 nan 8.270 nan 0.000 0.473 12 A N 3.154 125.853 122.820 -0.201 0.000 1.903 12 A HA -0.283 4.038 4.320 0.001 0.000 0.219 12 A C 2.013 179.545 177.584 -0.088 0.000 1.191 12 A CA 1.874 53.840 52.037 -0.118 0.000 0.638 12 A CB -1.245 17.730 19.000 -0.041 0.000 0.823 12 A HN 0.795 nan 8.150 nan 0.000 0.451 13 H N -1.063 117.992 119.070 -0.025 0.000 2.561 13 H HA 0.132 4.689 4.556 0.001 0.000 0.278 13 H C 1.460 176.787 175.328 -0.003 0.000 1.014 13 H CA 1.248 57.291 56.048 -0.010 0.000 1.211 13 H CB -0.312 29.450 29.762 0.000 0.000 1.365 13 H HN 0.488 nan 8.280 nan 0.000 0.594 14 L N 0.162 121.178 121.223 -0.346 0.000 2.515 14 L HA 0.255 4.596 4.340 0.001 0.000 0.223 14 L C 2.918 179.733 176.870 -0.092 0.000 1.079 14 L CA 0.454 55.177 54.840 -0.195 0.000 0.857 14 L CB -0.087 41.808 42.059 -0.272 0.000 1.050 14 L HN 0.235 nan 8.230 nan 0.000 0.476 15 A N 0.974 123.731 122.820 -0.105 0.000 1.997 15 A HA -0.280 4.041 4.320 0.001 0.000 0.221 15 A C 1.871 179.434 177.584 -0.035 0.000 1.172 15 A CA 2.429 54.422 52.037 -0.072 0.000 0.645 15 A CB -0.756 18.198 19.000 -0.077 0.000 0.813 15 A HN 0.566 nan 8.150 nan 0.000 0.454 16 N N -1.187 117.502 118.700 -0.018 0.000 2.373 16 N HA 0.236 4.976 4.740 0.001 0.000 0.181 16 N C -0.229 175.285 175.510 0.008 0.000 1.082 16 N CA -0.366 52.683 53.050 -0.002 0.000 0.885 16 N CB -0.036 38.455 38.487 0.005 0.000 0.977 16 N HN 0.405 nan 8.380 nan 0.000 0.462 17 L N 1.375 122.605 121.223 0.012 0.000 2.485 17 L HA 0.030 4.371 4.340 0.001 0.000 0.275 17 L C 1.068 177.949 176.870 0.018 0.000 1.207 17 L CA -0.378 54.476 54.840 0.024 0.000 0.855 17 L CB 0.453 42.532 42.059 0.034 0.000 1.114 17 L HN 0.157 nan 8.230 nan 0.000 0.485 18 S N 0.623 116.337 115.700 0.023 0.000 2.617 18 S HA 0.056 4.527 4.470 0.001 0.000 0.259 18 S C 0.667 175.281 174.600 0.023 0.000 1.301 18 S CA -0.582 57.630 58.200 0.020 0.000 0.984 18 S CB 0.800 64.014 63.200 0.022 0.000 0.954 18 S HN 0.624 nan 8.310 nan 0.000 0.572 19 D N 0.643 121.054 120.400 0.019 0.000 2.219 19 D HA -0.004 4.637 4.640 0.001 0.000 0.205 19 D C 1.561 177.881 176.300 0.032 0.000 0.970 19 D CA 1.231 55.242 54.000 0.018 0.000 0.851 19 D CB -0.208 40.598 40.800 0.011 0.000 0.943 19 D HN 0.706 nan 8.370 nan 0.000 0.488 20 E N 0.015 120.239 120.200 0.039 0.000 2.340 20 E HA 0.035 4.386 4.350 0.001 0.000 0.194 20 E C 1.666 178.310 176.600 0.072 0.000 0.996 20 E CA 0.250 56.684 56.400 0.056 0.000 0.869 20 E CB 0.152 29.880 29.700 0.046 0.000 0.835 20 E HN 0.292 nan 8.360 nan 0.000 0.493 21 E N 0.108 120.344 120.200 0.061 0.000 2.158 21 E HA -0.094 4.256 4.350 0.001 0.000 0.191 21 E C 1.626 178.278 176.600 0.086 0.000 0.982 21 E CA 0.307 56.749 56.400 0.070 0.000 0.823 21 E CB 0.067 29.800 29.700 0.055 0.000 0.766 21 E HN 0.082 nan 8.360 nan 0.000 0.468 22 L N 1.164 122.431 121.223 0.073 0.000 2.141 22 L HA -0.172 4.169 4.340 0.001 0.000 0.209 22 L C 2.140 179.077 176.870 0.112 0.000 1.094 22 L CA 1.789 56.675 54.840 0.077 0.000 0.763 22 L CB -0.274 41.809 42.059 0.039 0.000 0.908 22 L HN 0.057 nan 8.230 nan 0.000 0.437 23 Q N -1.567 118.304 119.800 0.118 0.000 2.083 23 Q HA -0.152 4.188 4.340 0.001 0.000 0.198 23 Q C 1.926 178.126 176.000 0.334 0.000 0.969 23 Q CA 1.960 57.876 55.803 0.188 0.000 0.838 23 Q CB 0.045 28.893 28.738 0.183 0.000 0.900 23 Q HN 0.518 nan 8.270 nan 0.000 0.436 24 T N 0.617 115.320 114.554 0.250 0.000 2.684 24 T HA -0.218 4.133 4.350 0.001 0.000 0.267 24 T C 1.659 176.500 174.700 0.235 0.000 1.036 24 T CA 1.649 63.898 62.100 0.249 0.000 1.148 24 T CB -0.257 68.703 68.868 0.152 0.000 0.863 24 T HN 0.372 nan 8.240 nan 0.000 0.436 25 R N 0.171 120.778 120.500 0.179 0.000 2.092 25 R HA -0.057 4.283 4.340 0.001 0.000 0.231 25 R C 2.240 178.613 176.300 0.121 0.000 1.119 25 R CA 1.258 57.439 56.100 0.135 0.000 0.970 25 R CB -0.680 29.689 30.300 0.115 0.000 0.864 25 R HN 0.410 nan 8.270 nan 0.000 0.440 26 F N 0.174 120.110 119.950 -0.023 0.000 2.154 26 F HA -0.182 4.345 4.527 0.001 0.000 0.301 26 F C 1.160 176.823 175.800 -0.230 0.000 1.087 26 F CA 1.735 59.630 58.000 -0.175 0.000 1.274 26 F CB -0.194 38.623 39.000 -0.305 0.000 1.009 26 F HN 0.062 nan 8.300 nan 0.000 0.485 27 W N 0.816 122.155 121.300 0.066 0.000 2.737 27 W HA 0.034 4.695 4.660 0.000 0.000 0.262 27 W C 2.252 178.730 176.519 -0.067 0.000 1.282 27 W CA 0.479 57.800 57.345 -0.041 0.000 1.386 27 W CB -0.086 29.433 29.460 0.099 0.000 1.099 27 W HN -0.027 nan 8.180 nan 0.000 0.621 28 E N 0.334 120.636 120.200 0.170 0.000 2.072 28 E HA -0.188 4.162 4.350 0.001 0.000 0.191 28 E C 1.991 178.607 176.600 0.027 0.000 0.985 28 E CA 1.243 57.701 56.400 0.097 0.000 0.801 28 E CB -0.670 29.076 29.700 0.076 0.000 0.750 28 E HN 0.392 nan 8.360 nan 0.000 0.452 29 M N 1.041 120.620 119.600 -0.035 0.000 2.086 29 M HA -0.119 4.361 4.480 0.001 0.000 0.261 29 M C 2.674 178.902 176.300 -0.121 0.000 1.067 29 M CA 1.443 56.692 55.300 -0.084 0.000 1.116 29 M CB -0.559 31.971 32.600 -0.117 0.000 1.348 29 M HN 0.106 nan 8.290 nan 0.000 0.407 30 A N 0.379 123.063 122.820 -0.226 0.000 1.881 30 A HA -0.288 4.032 4.320 0.001 0.000 0.219 30 A C 2.019 179.591 177.584 -0.020 0.000 1.215 30 A CA 2.398 54.322 52.037 -0.189 0.000 0.648 30 A CB -1.066 17.798 19.000 -0.227 0.000 0.832 30 A HN 0.592 nan 8.150 nan 0.000 0.455 31 E N -0.538 119.693 120.200 0.052 0.000 2.077 31 E HA -0.203 4.148 4.350 0.001 0.000 0.193 31 E C 2.089 178.702 176.600 0.020 0.000 0.989 31 E CA 1.328 57.762 56.400 0.056 0.000 0.800 31 E CB -0.106 29.637 29.700 0.073 0.000 0.746 31 E HN 0.641 nan 8.360 nan 0.000 0.452 32 K N 0.216 120.619 120.400 0.006 0.000 2.063 32 K HA -0.168 4.153 4.320 0.001 0.000 0.208 32 K C 2.171 178.764 176.600 -0.011 0.000 1.048 32 K CA 1.474 57.759 56.287 -0.004 0.000 0.928 32 K CB -0.166 32.328 32.500 -0.010 0.000 0.713 32 K HN 0.195 nan 8.250 nan 0.000 0.442 33 I N 0.729 121.285 120.570 -0.025 0.000 2.226 33 I HA -0.247 3.923 4.170 0.001 0.000 0.245 33 I C 2.246 178.355 176.117 -0.013 0.000 1.100 33 I CA 1.077 62.361 61.300 -0.027 0.000 1.374 33 I CB -0.271 37.698 38.000 -0.050 0.000 1.057 33 I HN 0.044 nan 8.210 nan 0.000 0.413 34 V N -2.838 117.073 119.914 -0.004 0.000 2.788 34 V HA -0.095 4.025 4.120 0.001 0.000 0.251 34 V C 1.910 178.008 176.094 0.008 0.000 1.068 34 V CA 1.171 63.475 62.300 0.007 0.000 1.090 34 V CB -0.654 31.181 31.823 0.020 0.000 0.710 34 V HN 0.221 nan 8.190 nan 0.000 0.467 35 D N 1.764 122.168 120.400 0.007 0.000 2.126 35 D HA -0.119 4.522 4.640 0.001 0.000 0.190 35 D C -0.033 176.270 176.300 0.004 0.000 1.001 35 D CA 2.453 56.456 54.000 0.007 0.000 0.841 35 D CB -1.603 39.200 40.800 0.006 0.000 0.949 35 D HN 0.439 nan 8.370 nan 0.000 0.446 36 P HA -0.046 nan 4.420 nan 0.000 0.220 36 P C 1.696 178.998 177.300 0.002 0.000 1.148 36 P CA 0.693 63.794 63.100 0.001 0.000 0.803 36 P CB -0.031 31.668 31.700 -0.001 0.000 0.782 37 L N -1.488 119.737 121.223 0.003 0.000 2.044 37 L HA -0.102 4.238 4.340 0.001 0.000 0.205 37 L C 2.395 179.269 176.870 0.006 0.000 1.075 37 L CA 1.205 56.047 54.840 0.005 0.000 0.747 37 L CB -1.156 40.906 42.059 0.006 0.000 0.903 37 L HN -0.068 nan 8.230 nan 0.000 0.435 38 L N -0.257 120.970 121.223 0.007 0.000 2.187 38 L HA -0.246 4.094 4.340 0.001 0.000 0.213 38 L C 2.213 179.086 176.870 0.005 0.000 1.100 38 L CA 0.940 55.784 54.840 0.007 0.000 0.765 38 L CB -0.625 41.438 42.059 0.007 0.000 0.904 38 L HN 0.274 nan 8.230 nan 0.000 0.437 39 D N 0.219 120.622 120.400 0.005 0.000 2.097 39 D HA -0.154 4.486 4.640 0.001 0.000 0.195 39 D C 2.365 178.668 176.300 0.005 0.000 0.989 39 D CA 1.212 55.215 54.000 0.004 0.000 0.827 39 D CB -0.130 40.672 40.800 0.003 0.000 0.966 39 D HN 0.225 nan 8.370 nan 0.000 0.456 40 L N 0.135 121.361 121.223 0.005 0.000 2.043 40 L HA -0.131 4.209 4.340 0.001 0.000 0.212 40 L C 2.459 179.333 176.870 0.007 0.000 1.075 40 L CA 1.528 56.372 54.840 0.006 0.000 0.752 40 L CB -0.543 41.519 42.059 0.005 0.000 0.891 40 L HN 0.093 nan 8.230 nan 0.000 0.432 41 G N -0.723 108.081 108.800 0.007 0.000 2.572 41 G HA2 -0.149 3.811 3.960 0.001 0.000 0.216 41 G HA3 -0.149 3.811 3.960 0.001 0.000 0.216 41 G C 1.661 176.565 174.900 0.006 0.000 1.133 41 G CA 0.219 45.323 45.100 0.007 0.000 0.791 41 G HN 0.307 nan 8.290 nan 0.000 0.538 42 K N 0.008 120.412 120.400 0.005 0.000 2.262 42 K HA 0.132 4.452 4.320 0.001 0.000 0.200 42 K C 1.987 178.591 176.600 0.006 0.000 1.049 42 K CA 0.611 56.901 56.287 0.004 0.000 0.979 42 K CB 0.158 32.659 32.500 0.003 0.000 0.773 42 K HN 0.140 nan 8.250 nan 0.000 0.474 43 K N -0.068 120.336 120.400 0.007 0.000 2.355 43 K HA 0.151 4.471 4.320 0.001 0.000 0.198 43 K C -0.015 176.591 176.600 0.011 0.000 1.039 43 K CA 0.116 56.408 56.287 0.009 0.000 1.075 43 K CB 0.505 33.009 32.500 0.008 0.000 0.870 43 K HN 0.084 nan 8.250 nan 0.000 0.540 44 N N 0.236 118.943 118.700 0.011 0.000 2.455 44 N HA 0.220 4.960 4.740 0.001 0.000 0.278 44 N C -1.013 174.506 175.510 0.015 0.000 1.291 44 N CA -0.345 52.713 53.050 0.013 0.000 0.780 44 N CB 2.288 40.782 38.487 0.011 0.000 1.520 44 N HN -0.197 nan 8.380 nan 0.000 0.486 45 T N -0.992 113.572 114.554 0.017 0.000 2.864 45 T HA 0.737 5.087 4.350 0.001 0.000 0.289 45 T C -0.953 173.757 174.700 0.017 0.000 1.082 45 T CA -0.289 61.822 62.100 0.019 0.000 1.009 45 T CB 1.412 70.295 68.868 0.025 0.000 1.234 45 T HN 0.705 nan 8.240 nan 0.000 0.526 46 T N -0.386 114.178 114.554 0.018 0.000 2.841 46 T HA 0.590 4.941 4.350 0.001 0.000 0.296 46 T C -2.344 172.366 174.700 0.017 0.000 1.166 46 T CA -1.430 60.679 62.100 0.015 0.000 1.007 46 T CB 1.157 70.033 68.868 0.012 0.000 1.253 46 T HN 0.304 nan 8.240 nan 0.000 0.511 47 P HA -0.134 nan 4.420 nan 0.000 0.216 47 P C 1.871 179.183 177.300 0.019 0.000 1.150 47 P CA 1.850 64.958 63.100 0.014 0.000 0.843 47 P CB -0.081 31.623 31.700 0.007 0.000 0.787 48 S N -1.154 114.556 115.700 0.017 0.000 2.387 48 S HA -0.083 4.388 4.470 0.001 0.000 0.226 48 S C 2.002 176.616 174.600 0.024 0.000 1.026 48 S CA 0.782 58.994 58.200 0.020 0.000 0.972 48 S CB -1.492 61.718 63.200 0.017 0.000 0.814 48 S HN 0.037 nan 8.310 nan 0.000 0.477 49 I N 1.633 122.216 120.570 0.023 0.000 2.226 49 I HA -0.117 4.053 4.170 0.001 0.000 0.245 49 I C 2.821 178.957 176.117 0.032 0.000 1.100 49 I CA 1.363 62.678 61.300 0.025 0.000 1.374 49 I CB -0.353 37.660 38.000 0.022 0.000 1.057 49 I HN 0.314 nan 8.210 nan 0.000 0.413 50 E N 0.912 121.132 120.200 0.034 0.000 2.072 50 E HA -0.132 4.219 4.350 0.001 0.000 0.190 50 E C 2.254 178.882 176.600 0.046 0.000 0.982 50 E CA 0.874 57.299 56.400 0.042 0.000 0.803 50 E CB -0.255 29.471 29.700 0.044 0.000 0.755 50 E HN 0.470 nan 8.360 nan 0.000 0.453 51 R N 0.904 121.429 120.500 0.041 0.000 2.117 51 R HA -0.118 4.223 4.340 0.001 0.000 0.243 51 R C 2.555 178.891 176.300 0.061 0.000 1.143 51 R CA 1.735 57.864 56.100 0.048 0.000 0.968 51 R CB -0.437 29.887 30.300 0.040 0.000 0.863 51 R HN 0.173 nan 8.270 nan 0.000 0.444 52 S N 0.053 115.783 115.700 0.051 0.000 2.436 52 S HA -0.026 4.445 4.470 0.001 0.000 0.228 52 S C 2.075 176.710 174.600 0.058 0.000 1.014 52 S CA 0.671 58.901 58.200 0.051 0.000 0.950 52 S CB -0.069 63.153 63.200 0.037 0.000 0.784 52 S HN 0.054 nan 8.310 nan 0.000 0.504 53 V N 2.293 122.242 119.914 0.059 0.000 2.270 53 V HA -0.088 4.032 4.120 0.001 0.000 0.245 53 V C 2.575 178.734 176.094 0.108 0.000 1.043 53 V CA 1.832 64.171 62.300 0.066 0.000 1.014 53 V CB -0.827 31.029 31.823 0.055 0.000 0.645 53 V HN 0.485 nan 8.190 nan 0.000 0.447 54 L N -0.632 120.666 121.223 0.125 0.000 2.013 54 L HA -0.266 4.075 4.340 0.001 0.000 0.212 54 L C 2.475 179.514 176.870 0.282 0.000 1.073 54 L CA 1.690 56.661 54.840 0.218 0.000 0.753 54 L CB -0.821 41.304 42.059 0.110 0.000 0.890 54 L HN 0.292 nan 8.230 nan 0.000 0.432 55 L N -0.473 120.853 121.223 0.171 0.000 2.051 55 L HA -0.270 4.070 4.340 0.001 0.000 0.214 55 L C 2.742 179.670 176.870 0.096 0.000 1.076 55 L CA 1.487 56.406 54.840 0.131 0.000 0.758 55 L CB -0.451 41.658 42.059 0.083 0.000 0.890 55 L HN 0.236 nan 8.230 nan 0.000 0.433 56 R N -0.954 119.598 120.500 0.086 0.000 2.307 56 R HA 0.004 4.345 4.340 0.001 0.000 0.199 56 R C 1.883 178.210 176.300 0.046 0.000 1.000 56 R CA 0.630 56.761 56.100 0.051 0.000 1.023 56 R CB 0.042 30.367 30.300 0.041 0.000 0.908 56 R HN 0.401 nan 8.270 nan 0.000 0.473 57 M N -1.476 118.183 119.600 0.097 0.000 2.382 57 M HA 0.196 4.677 4.480 0.001 0.000 0.247 57 M C 0.474 176.674 176.300 -0.167 0.000 1.104 57 M CA 0.380 55.728 55.300 0.081 0.000 1.030 57 M CB 1.508 34.281 32.600 0.288 0.000 1.424 57 M HN 0.315 nan 8.290 nan 0.000 0.486 58 G N 0.967 109.628 108.800 -0.231 0.000 2.155 58 G HA2 -0.150 3.810 3.960 0.001 0.000 0.135 58 G HA3 -0.150 3.810 3.960 0.001 0.000 0.135 58 G C -0.542 173.938 174.900 -0.700 0.000 1.023 58 G CA -0.745 44.085 45.100 -0.449 0.000 0.688 58 G HN 0.297 nan 8.290 nan 0.000 0.499 59 F N 1.219 121.187 119.950 0.031 0.000 2.556 59 F HA 0.781 5.308 4.527 0.000 0.000 0.327 59 F C 0.898 176.716 175.800 0.030 0.000 1.059 59 F CA -0.509 57.512 58.000 0.034 0.000 0.953 59 F CB 1.873 40.899 39.000 0.044 0.000 1.227 59 F HN 0.244 nan 8.300 nan 0.000 0.478 60 S N -0.347 115.486 115.700 0.222 0.000 2.632 60 S HA 0.228 4.698 4.470 0.001 0.000 0.271 60 S C 1.068 175.741 174.600 0.121 0.000 1.260 60 S CA -0.048 58.228 58.200 0.128 0.000 1.010 60 S CB 1.304 64.563 63.200 0.098 0.000 0.965 60 S HN 0.774 nan 8.310 nan 0.000 0.534 61 S N 2.356 118.105 115.700 0.082 0.000 2.387 61 S HA -0.168 4.302 4.470 0.001 0.000 0.230 61 S C 1.745 176.381 174.600 0.060 0.000 1.035 61 S CA 1.266 59.505 58.200 0.065 0.000 1.014 61 S CB -1.044 62.184 63.200 0.047 0.000 0.836 61 S HN 0.675 nan 8.310 nan 0.000 0.466 62 L N 1.272 122.532 121.223 0.061 0.000 1.994 62 L HA -0.127 4.213 4.340 0.001 0.000 0.208 62 L C 2.991 179.896 176.870 0.059 0.000 1.071 62 L CA 1.945 56.816 54.840 0.052 0.000 0.745 62 L CB -0.550 41.539 42.059 0.049 0.000 0.892 62 L HN 0.386 nan 8.230 nan 0.000 0.431 63 E N -0.172 120.079 120.200 0.086 0.000 2.077 63 E HA -0.228 4.122 4.350 0.001 0.000 0.193 63 E C 2.220 178.844 176.600 0.039 0.000 0.989 63 E CA 1.146 57.596 56.400 0.083 0.000 0.800 63 E CB -0.240 29.559 29.700 0.165 0.000 0.746 63 E HN 0.511 nan 8.360 nan 0.000 0.452 64 A N 1.766 124.624 122.820 0.063 0.000 1.940 64 A HA -0.267 4.053 4.320 0.001 0.000 0.219 64 A C 2.078 179.678 177.584 0.026 0.000 1.176 64 A CA 1.640 53.699 52.037 0.037 0.000 0.631 64 A CB -0.410 18.634 19.000 0.073 0.000 0.814 64 A HN 0.068 nan 8.150 nan 0.000 0.446 65 K N -0.346 120.072 120.400 0.030 0.000 1.985 65 K HA -0.131 4.189 4.320 0.001 0.000 0.210 65 K C 2.276 178.882 176.600 0.009 0.000 1.047 65 K CA 1.303 57.600 56.287 0.017 0.000 0.932 65 K CB -0.433 32.076 32.500 0.016 0.000 0.716 65 K HN 0.349 nan 8.250 nan 0.000 0.439 66 A N 1.765 124.595 122.820 0.016 0.000 1.896 66 A HA -0.239 4.082 4.320 0.001 0.000 0.220 66 A C 2.169 179.772 177.584 0.031 0.000 1.206 66 A CA 2.156 54.203 52.037 0.017 0.000 0.647 66 A CB -0.840 18.182 19.000 0.038 0.000 0.828 66 A HN 0.399 nan 8.150 nan 0.000 0.455 67 I N -0.773 119.834 120.570 0.061 0.000 2.113 67 I HA -0.215 3.955 4.170 0.001 0.000 0.238 67 I C 2.385 178.565 176.117 0.105 0.000 1.070 67 I CA 1.410 62.801 61.300 0.152 0.000 1.332 67 I CB -0.653 37.379 38.000 0.052 0.000 1.044 67 I HN 0.170 nan 8.210 nan 0.000 0.402 68 V N 1.085 121.028 119.914 0.048 0.000 2.380 68 V HA -0.331 3.789 4.120 0.001 0.000 0.251 68 V C 2.108 178.189 176.094 -0.022 0.000 1.063 68 V CA 2.081 64.397 62.300 0.027 0.000 1.055 68 V CB -0.758 31.078 31.823 0.022 0.000 0.657 68 V HN 0.430 nan 8.190 nan 0.000 0.455 69 D N -0.087 120.284 120.400 -0.047 0.000 2.117 69 D HA -0.139 4.501 4.640 0.001 0.000 0.198 69 D C 2.269 178.452 176.300 -0.195 0.000 0.982 69 D CA 1.225 55.169 54.000 -0.094 0.000 0.828 69 D CB -0.196 40.558 40.800 -0.077 0.000 0.967 69 D HN 0.455 nan 8.370 nan 0.000 0.464 70 K N 0.042 120.264 120.400 -0.297 0.000 2.148 70 K HA -0.043 4.277 4.320 0.001 0.000 0.204 70 K C 2.105 178.247 176.600 -0.763 0.000 1.050 70 K CA 1.035 56.902 56.287 -0.699 0.000 0.942 70 K CB -0.097 31.725 32.500 -1.130 0.000 0.724 70 K HN 0.029 nan 8.250 nan 0.000 0.446 71 T N 1.310 115.668 114.554 -0.326 0.000 2.788 71 T HA -0.128 4.222 4.350 0.001 0.000 0.268 71 T C 1.731 176.386 174.700 -0.076 0.000 1.044 71 T CA 1.173 63.247 62.100 -0.044 0.000 1.139 71 T CB -0.042 68.909 68.868 0.138 0.000 0.867 71 T HN 0.198 nan 8.240 nan 0.000 0.454 72 M N 0.452 119.991 119.600 -0.101 0.000 2.334 72 M HA -0.024 4.456 4.480 0.001 0.000 0.266 72 M C 1.314 177.560 176.300 -0.090 0.000 1.082 72 M CA 1.070 56.329 55.300 -0.069 0.000 1.141 72 M CB 0.088 32.656 32.600 -0.054 0.000 1.380 72 M HN -0.023 nan 8.290 nan 0.000 0.440 73 D N 0.216 120.526 120.400 -0.150 0.000 2.269 73 D HA -0.056 4.584 4.640 0.001 0.000 0.208 73 D C 1.029 177.256 176.300 -0.122 0.000 0.963 73 D CA 0.994 54.908 54.000 -0.143 0.000 0.864 73 D CB 0.053 40.737 40.800 -0.194 0.000 0.936 73 D HN 0.309 nan 8.370 nan 0.000 0.505 74 R N -0.659 119.765 120.500 -0.127 0.000 2.546 74 R HA 0.286 4.627 4.340 0.001 0.000 0.320 74 R C 0.859 177.149 176.300 -0.016 0.000 1.021 74 R CA 0.128 56.190 56.100 -0.064 0.000 1.088 74 R CB 0.734 31.004 30.300 -0.049 0.000 1.278 74 R HN -0.039 nan 8.270 nan 0.000 0.557 75 G N 1.380 110.166 108.800 -0.023 0.000 2.390 75 G HA2 -0.247 3.714 3.960 0.001 0.000 0.299 75 G HA3 -0.247 3.714 3.960 0.001 0.000 0.299 75 G C 0.307 175.218 174.900 0.018 0.000 1.002 75 G CA 0.086 45.184 45.100 -0.003 0.000 0.979 75 G HN 0.219 nan 8.290 nan 0.000 0.513 76 L N -0.396 120.848 121.223 0.034 0.000 2.693 76 L HA 0.375 4.716 4.340 0.001 0.000 0.235 76 L C 2.603 179.510 176.870 0.062 0.000 1.127 76 L CA 0.284 55.161 54.840 0.061 0.000 0.914 76 L CB -0.237 41.892 42.059 0.115 0.000 1.193 76 L HN 0.311 nan 8.230 nan 0.000 0.502 77 M N -0.394 119.235 119.600 0.048 0.000 2.116 77 M HA -0.191 4.289 4.480 0.001 0.000 0.255 77 M C 2.127 178.458 176.300 0.051 0.000 1.075 77 M CA 1.829 57.158 55.300 0.048 0.000 1.087 77 M CB -1.770 30.848 32.600 0.030 0.000 1.340 77 M HN 0.369 nan 8.290 nan 0.000 0.402 78 G N -0.182 108.644 108.800 0.043 0.000 2.527 78 G HA2 -0.194 3.766 3.960 0.001 0.000 0.219 78 G HA3 -0.194 3.766 3.960 0.001 0.000 0.219 78 G C 1.719 176.657 174.900 0.063 0.000 1.117 78 G CA 0.657 45.783 45.100 0.045 0.000 0.759 78 G HN 0.313 nan 8.290 nan 0.000 0.556 79 K N -0.049 120.394 120.400 0.073 0.000 2.323 79 K HA 0.209 4.530 4.320 0.001 0.000 0.197 79 K C 1.116 177.819 176.600 0.171 0.000 1.043 79 K CA 0.576 56.926 56.287 0.105 0.000 0.997 79 K CB 0.101 32.615 32.500 0.023 0.000 0.807 79 K HN 0.424 nan 8.250 nan 0.000 0.497 80 G N 0.918 109.791 108.800 0.122 0.000 3.436 80 G HA2 -0.077 3.884 3.960 0.001 0.000 0.685 80 G HA3 -0.077 3.884 3.960 0.001 0.000 0.685 80 G C 0.820 175.800 174.900 0.133 0.000 1.039 80 G CA 0.019 45.194 45.100 0.125 0.000 0.879 80 G HN 0.186 nan 8.290 nan 0.000 0.478 81 A N 1.794 124.676 122.820 0.104 0.000 1.915 81 A HA 0.065 4.385 4.320 0.001 0.000 0.220 81 A C 2.851 180.491 177.584 0.094 0.000 1.198 81 A CA 2.927 55.025 52.037 0.101 0.000 0.647 81 A CB -0.767 18.282 19.000 0.080 0.000 0.825 81 A HN 2.348 nan 8.150 nan 0.000 0.456 82 G N -2.462 106.399 108.800 0.102 0.000 2.534 82 G HA2 -0.152 3.808 3.960 0.001 0.000 0.217 82 G HA3 -0.152 3.808 3.960 0.001 0.000 0.217 82 G C 1.365 176.373 174.900 0.180 0.000 1.128 82 G CA 1.071 46.240 45.100 0.115 0.000 0.784 82 G HN 0.847 nan 8.290 nan 0.000 0.542 83 H N 0.165 119.269 119.070 0.057 0.000 2.321 83 H HA -0.063 4.494 4.556 0.001 0.000 0.300 83 H C 2.548 177.934 175.328 0.097 0.000 1.087 83 H CA 0.920 57.017 56.048 0.081 0.000 1.319 83 H CB 0.118 29.913 29.762 0.055 0.000 1.379 83 H HN 0.187 nan 8.280 nan 0.000 0.501 84 I N 0.775 121.401 120.570 0.095 0.000 2.087 84 I HA -0.284 3.887 4.170 0.001 0.000 0.240 84 I C 2.546 178.644 176.117 -0.032 0.000 1.054 84 I CA 1.171 62.439 61.300 -0.053 0.000 1.311 84 I CB -1.252 36.694 38.000 -0.089 0.000 1.024 84 I HN 0.243 nan 8.210 nan 0.000 0.402 85 V N 0.322 120.239 119.914 0.005 0.000 2.392 85 V HA -0.312 3.809 4.120 0.001 0.000 0.249 85 V C 2.409 178.562 176.094 0.097 0.000 1.059 85 V CA 1.907 64.211 62.300 0.006 0.000 1.051 85 V CB -1.158 30.675 31.823 0.016 0.000 0.658 85 V HN 0.339 nan 8.190 nan 0.000 0.455 86 Y N 2.037 122.371 120.300 0.056 0.000 2.089 86 Y HA -0.226 4.324 4.550 0.001 0.000 0.282 86 Y C 2.583 178.505 175.900 0.037 0.000 1.139 86 Y CA 2.697 60.839 58.100 0.069 0.000 1.123 86 Y CB -0.726 37.800 38.460 0.110 0.000 0.980 86 Y HN 0.180 nan 8.280 nan 0.000 0.493 87 K N 0.525 120.947 120.400 0.037 0.000 2.097 87 K HA -0.044 4.277 4.320 0.001 0.000 0.205 87 K C 1.946 178.439 176.600 -0.179 0.000 1.050 87 K CA 1.686 57.911 56.287 -0.104 0.000 0.938 87 K CB -1.193 31.297 32.500 -0.016 0.000 0.718 87 K HN 0.489 nan 8.250 nan 0.000 0.442 88 I N 0.839 121.307 120.570 -0.171 0.000 2.614 88 I HA -0.116 4.054 4.170 0.001 0.000 0.258 88 I C 2.697 178.659 176.117 -0.258 0.000 1.189 88 I CA 1.378 62.533 61.300 -0.242 0.000 1.462 88 I CB -0.787 37.055 38.000 -0.264 0.000 1.092 88 I HN 0.439 nan 8.210 nan 0.000 0.442 89 A N 0.204 122.905 122.820 -0.198 0.000 1.975 89 A HA -0.110 4.211 4.320 0.001 0.000 0.215 89 A C 2.251 179.706 177.584 -0.215 0.000 1.170 89 A CA 0.814 52.747 52.037 -0.174 0.000 0.656 89 A CB -0.190 18.751 19.000 -0.098 0.000 0.821 89 A HN 0.261 nan 8.150 nan 0.000 0.449 90 K N -0.352 119.876 120.400 -0.286 0.000 2.400 90 K HA 0.047 4.368 4.320 0.001 0.000 0.194 90 K C 1.024 177.507 176.600 -0.195 0.000 1.033 90 K CA 0.448 56.574 56.287 -0.268 0.000 1.021 90 K CB 0.184 32.452 32.500 -0.386 0.000 0.808 90 K HN 0.387 nan 8.250 nan 0.000 0.505 91 E N 0.263 120.342 120.200 -0.200 0.000 2.474 91 E HA -0.014 4.337 4.350 0.001 0.000 0.194 91 E C 0.877 177.364 176.600 -0.189 0.000 1.041 91 E CA 0.562 56.857 56.400 -0.174 0.000 0.874 91 E CB 0.548 30.143 29.700 -0.175 0.000 0.914 91 E HN 0.079 nan 8.360 nan 0.000 0.498 92 K N -0.068 120.201 120.400 -0.218 0.000 2.402 92 K HA 0.160 4.481 4.320 0.001 0.000 0.203 92 K C -0.044 176.475 176.600 -0.136 0.000 1.077 92 K CA -0.157 56.000 56.287 -0.216 0.000 1.051 92 K CB 0.317 32.599 32.500 -0.363 0.000 0.907 92 K HN 0.089 nan 8.250 nan 0.000 0.554 93 N N 1.854 120.481 118.700 -0.122 0.000 2.721 93 N HA -0.188 4.552 4.740 0.001 0.000 0.249 93 N C -0.227 175.246 175.510 -0.062 0.000 1.072 93 N CA 0.407 53.407 53.050 -0.083 0.000 0.710 93 N CB -1.390 37.059 38.487 -0.062 0.000 0.993 93 N HN 0.370 nan 8.380 nan 0.000 0.547 94 I N -2.911 117.616 120.570 -0.071 0.000 3.076 94 I HA 0.514 4.684 4.170 0.001 0.000 0.313 94 I C 0.867 176.969 176.117 -0.025 0.000 1.053 94 I CA -1.081 60.200 61.300 -0.032 0.000 1.048 94 I CB 1.425 39.419 38.000 -0.010 0.000 1.264 94 I HN -0.019 nan 8.210 nan 0.000 0.498 95 S N 1.179 116.882 115.700 0.005 0.000 2.584 95 S HA 0.247 4.717 4.470 0.001 0.000 0.273 95 S C 1.040 175.669 174.600 0.048 0.000 1.311 95 S CA -0.795 57.414 58.200 0.015 0.000 1.034 95 S CB 1.732 64.941 63.200 0.014 0.000 0.939 95 S HN 0.545 nan 8.310 nan 0.000 0.513 96 V N 2.283 122.236 119.914 0.065 0.000 2.285 96 V HA -0.337 3.783 4.120 0.001 0.000 0.260 96 V C 2.918 179.152 176.094 0.234 0.000 1.089 96 V CA 2.819 65.207 62.300 0.146 0.000 1.082 96 V CB -1.130 30.789 31.823 0.159 0.000 0.681 96 V HN 1.025 nan 8.190 nan 0.000 0.452 97 R N 0.033 120.599 120.500 0.110 0.000 2.073 97 R HA -0.149 4.191 4.340 0.001 0.000 0.234 97 R C 2.183 178.614 176.300 0.217 0.000 1.134 97 R CA 1.898 58.039 56.100 0.070 0.000 0.952 97 R CB -0.467 29.788 30.300 -0.076 0.000 0.850 97 R HN 0.540 nan 8.270 nan 0.000 0.433 98 E N 0.013 120.295 120.200 0.137 0.000 2.107 98 E HA -0.059 4.292 4.350 0.001 0.000 0.191 98 E C 1.884 178.578 176.600 0.156 0.000 0.982 98 E CA 1.083 57.562 56.400 0.131 0.000 0.809 98 E CB -0.209 29.542 29.700 0.084 0.000 0.756 98 E HN 0.458 nan 8.360 nan 0.000 0.459 99 A N 1.310 124.210 122.820 0.134 0.000 1.865 99 A HA -0.148 4.173 4.320 0.001 0.000 0.217 99 A C 2.470 180.110 177.584 0.094 0.000 1.191 99 A CA 2.203 54.296 52.037 0.092 0.000 0.623 99 A CB -1.261 17.754 19.000 0.025 0.000 0.826 99 A HN 0.342 nan 8.150 nan 0.000 0.444 100 G N -0.346 108.549 108.800 0.158 0.000 2.480 100 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 100 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 100 G C 1.485 176.377 174.900 -0.013 0.000 1.200 100 G CA 1.246 46.293 45.100 -0.088 0.000 0.782 100 G HN 0.488 nan 8.290 nan 0.000 0.554 101 L N 1.620 122.989 121.223 0.243 0.000 2.043 101 L HA -0.015 4.325 4.340 0.001 0.000 0.212 101 L C 3.098 180.021 176.870 0.088 0.000 1.075 101 L CA 2.153 57.100 54.840 0.179 0.000 0.752 101 L CB -0.899 41.278 42.059 0.197 0.000 0.891 101 L HN 0.283 nan 8.230 nan 0.000 0.432 102 A N -0.687 122.183 122.820 0.084 0.000 1.883 102 A HA -0.205 4.115 4.320 0.001 0.000 0.217 102 A C 2.272 179.848 177.584 -0.013 0.000 1.186 102 A CA 2.059 54.111 52.037 0.025 0.000 0.624 102 A CB -0.932 18.136 19.000 0.113 0.000 0.822 102 A HN 0.496 nan 8.150 nan 0.000 0.444 103 L N 0.456 121.666 121.223 -0.023 0.000 2.131 103 L HA -0.185 4.156 4.340 0.001 0.000 0.210 103 L C 2.965 179.977 176.870 0.236 0.000 1.092 103 L CA 1.513 56.318 54.840 -0.057 0.000 0.759 103 L CB -0.401 41.493 42.059 -0.276 0.000 0.903 103 L HN 0.640 nan 8.230 nan 0.000 0.435 104 S N -0.394 115.376 115.700 0.116 0.000 2.406 104 S HA -0.154 4.316 4.470 0.001 0.000 0.228 104 S C 1.508 176.175 174.600 0.113 0.000 1.020 104 S CA 0.758 59.029 58.200 0.119 0.000 0.965 104 S CB -0.261 62.976 63.200 0.061 0.000 0.798 104 S HN 0.522 nan 8.310 nan 0.000 0.488 105 E N 1.008 121.261 120.200 0.087 0.000 2.463 105 E HA 0.328 4.679 4.350 0.001 0.000 0.191 105 E C 0.959 177.606 176.600 0.079 0.000 1.083 105 E CA 0.133 56.568 56.400 0.058 0.000 0.872 105 E CB -0.307 29.406 29.700 0.023 0.000 0.966 105 E HN 0.687 nan 8.360 nan 0.000 0.491 106 G N 1.930 110.843 108.800 0.188 0.000 2.198 106 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 106 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 106 G C -0.002 175.049 174.900 0.252 0.000 1.042 106 G CA 0.145 45.425 45.100 0.300 0.000 0.791 106 G HN 0.142 nan 8.290 nan 0.000 0.502 107 K N -1.388 119.046 120.400 0.056 0.000 2.168 107 K HA 0.543 4.864 4.320 0.001 0.000 0.239 107 K C 0.886 177.344 176.600 -0.238 0.000 0.999 107 K CA -0.884 55.288 56.287 -0.193 0.000 0.900 107 K CB 0.756 32.953 32.500 -0.506 0.000 1.111 107 K HN 0.248 nan 8.250 nan 0.000 0.452 108 Y N -2.358 117.898 120.300 -0.073 0.000 4.469 108 Y HA -0.260 4.290 4.550 0.001 0.000 0.220 108 Y C 0.685 176.450 175.900 -0.226 0.000 1.078 108 Y CA 0.442 58.449 58.100 -0.156 0.000 1.881 108 Y CB -2.824 35.500 38.460 -0.227 0.000 1.608 108 Y HN 0.705 nan 8.280 nan 0.000 0.634 109 W N 0.240 121.588 121.300 0.080 0.000 2.381 109 W HA -0.056 4.605 4.660 0.000 0.000 0.301 109 W C 2.408 178.949 176.519 0.036 0.000 1.205 109 W CA 2.292 59.663 57.345 0.043 0.000 1.285 109 W CB -0.827 28.639 29.460 0.010 0.000 1.133 109 W HN 0.379 nan 8.180 nan 0.000 0.521 110 D N 0.118 120.655 120.400 0.229 0.000 2.116 110 D HA -0.235 4.405 4.640 0.001 0.000 0.193 110 D C 1.463 177.820 176.300 0.094 0.000 0.998 110 D CA 1.991 56.075 54.000 0.139 0.000 0.836 110 D CB -0.843 40.018 40.800 0.102 0.000 0.951 110 D HN 0.198 nan 8.370 nan 0.000 0.449 111 D N -0.048 120.400 120.400 0.079 0.000 2.097 111 D HA -0.054 4.587 4.640 0.001 0.000 0.195 111 D C 2.648 178.937 176.300 -0.017 0.000 0.989 111 D CA 1.499 55.511 54.000 0.022 0.000 0.827 111 D CB -0.304 40.498 40.800 0.004 0.000 0.966 111 D HN 0.458 nan 8.370 nan 0.000 0.456 112 A N 1.174 123.973 122.820 -0.036 0.000 1.978 112 A HA -0.151 4.169 4.320 0.001 0.000 0.220 112 A C 2.294 179.890 177.584 0.020 0.000 1.170 112 A CA 0.769 52.765 52.037 -0.069 0.000 0.636 112 A CB -0.684 18.206 19.000 -0.184 0.000 0.810 112 A HN 0.216 nan 8.150 nan 0.000 0.448 113 I N -0.975 119.643 120.570 0.079 0.000 2.493 113 I HA -0.196 3.975 4.170 0.001 0.000 0.254 113 I C 0.993 177.130 176.117 0.033 0.000 1.160 113 I CA 0.727 62.073 61.300 0.077 0.000 1.445 113 I CB -0.269 37.789 38.000 0.097 0.000 1.086 113 I HN 0.488 nan 8.210 nan 0.000 0.433 114 Q N 0.000 119.809 119.800 0.014 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 114 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 114 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481