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 1ox9_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.580 174.600 -0.034 0.000 1.055 4 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 4 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 5 Q N 1.712 121.491 119.800 -0.035 0.000 2.233 5 Q HA 0.481 4.820 4.340 -0.002 0.000 0.340 5 Q C -0.316 175.656 176.000 -0.047 0.000 0.899 5 Q CA -0.276 55.503 55.803 -0.041 0.000 1.139 5 Q CB 0.391 29.110 28.738 -0.032 0.000 1.273 5 Q HN 0.771 nan 8.270 nan 0.000 0.431 6 L N -1.840 119.350 121.223 -0.055 0.000 2.416 6 L HA 0.672 5.011 4.340 -0.002 0.000 0.262 6 L C 0.858 177.679 176.870 -0.081 0.000 1.093 6 L CA -1.142 53.661 54.840 -0.061 0.000 0.801 6 L CB -0.528 41.492 42.059 -0.064 0.000 1.191 6 L HN 0.114 nan 8.230 nan 0.000 0.459 7 T N -1.272 113.234 114.554 -0.079 0.000 2.856 7 T HA 0.242 4.591 4.350 -0.002 0.000 0.329 7 T C -1.880 172.745 174.700 -0.125 0.000 1.094 7 T CA -0.734 61.312 62.100 -0.089 0.000 1.112 7 T CB -0.303 68.544 68.868 -0.034 0.000 1.009 7 T HN 0.763 nan 8.240 nan 0.000 0.550 8 P HA 0.317 nan 4.420 nan 0.000 0.272 8 P C 0.046 177.331 177.300 -0.024 0.000 1.230 8 P CA -0.643 62.357 63.100 -0.167 0.000 0.788 8 P CB 0.889 32.311 31.700 -0.463 0.000 0.949 9 R N 0.249 120.764 120.500 0.025 0.000 2.189 9 R HA 0.117 4.456 4.340 -0.002 0.000 0.203 9 R C 2.542 178.988 176.300 0.243 0.000 1.012 9 R CA 0.369 56.518 56.100 0.081 0.000 1.015 9 R CB -0.549 29.789 30.300 0.064 0.000 0.938 9 R HN 0.438 nan 8.270 nan 0.000 0.472 10 R N 1.416 122.049 120.500 0.221 0.000 2.159 10 R HA -0.155 4.184 4.340 -0.002 0.000 0.249 10 R C -0.759 175.544 176.300 0.006 0.000 1.136 10 R CA 2.276 58.429 56.100 0.089 0.000 0.951 10 R CB -1.156 29.170 30.300 0.043 0.000 0.876 10 R HN 0.158 nan 8.270 nan 0.000 0.440 11 P HA -0.182 nan 4.420 nan 0.000 0.218 11 P C 0.700 178.004 177.300 0.008 0.000 1.148 11 P CA 1.611 64.723 63.100 0.021 0.000 0.822 11 P CB -0.191 31.539 31.700 0.050 0.000 0.784 12 Y N -0.113 120.228 120.300 0.068 0.000 2.206 12 Y HA 0.003 4.552 4.550 -0.002 0.000 0.292 12 Y C 2.753 178.759 175.900 0.177 0.000 1.123 12 Y CA 0.727 58.889 58.100 0.102 0.000 1.142 12 Y CB -1.492 37.020 38.460 0.087 0.000 1.006 12 Y HN -0.223 nan 8.280 nan 0.000 0.518 13 L N -0.785 120.684 121.223 0.409 0.000 2.131 13 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 13 L C 2.298 179.555 176.870 0.645 0.000 1.092 13 L CA 0.788 55.942 54.840 0.523 0.000 0.759 13 L CB -0.573 41.846 42.059 0.600 0.000 0.903 13 L HN 0.255 nan 8.230 nan 0.000 0.435 14 L N -0.013 121.464 121.223 0.423 0.000 2.056 14 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 14 L C 2.679 179.770 176.870 0.368 0.000 1.078 14 L CA 1.676 56.756 54.840 0.400 0.000 0.749 14 L CB -0.401 41.656 42.059 -0.004 0.000 0.901 14 L HN 0.052 nan 8.230 nan 0.000 0.433 15 R N -0.795 119.844 120.500 0.231 0.000 2.148 15 R HA -0.012 4.327 4.340 -0.002 0.000 0.223 15 R C 2.214 178.696 176.300 0.303 0.000 1.088 15 R CA 0.909 57.138 56.100 0.216 0.000 0.985 15 R CB -0.429 29.914 30.300 0.071 0.000 0.880 15 R HN 0.535 nan 8.270 nan 0.000 0.451 16 A N 0.766 123.770 122.820 0.305 0.000 1.845 16 A HA -0.156 4.163 4.320 -0.002 0.000 0.215 16 A C 1.803 179.535 177.584 0.247 0.000 1.195 16 A CA 1.231 53.401 52.037 0.222 0.000 0.616 16 A CB -0.709 18.384 19.000 0.156 0.000 0.832 16 A HN 0.209 nan 8.150 nan 0.000 0.443 17 F N -1.732 118.380 119.950 0.271 0.000 2.269 17 F HA -0.131 4.395 4.527 -0.002 0.000 0.301 17 F C 2.145 178.154 175.800 0.347 0.000 1.082 17 F CA 1.372 59.580 58.000 0.346 0.000 1.360 17 F CB -0.705 38.478 39.000 0.305 0.000 1.041 17 F HN 0.460 nan 8.300 nan 0.000 0.512 18 Y N 1.073 121.594 120.300 0.368 0.000 2.274 18 Y HA -0.189 4.360 4.550 -0.002 0.000 0.290 18 Y C 2.054 178.042 175.900 0.145 0.000 1.145 18 Y CA 1.677 59.904 58.100 0.213 0.000 1.203 18 Y CB -0.341 38.205 38.460 0.143 0.000 0.984 18 Y HN 0.140 nan 8.280 nan 0.000 0.533 19 E N -1.599 118.665 120.200 0.106 0.000 2.102 19 E HA -0.182 4.167 4.350 -0.002 0.000 0.190 19 E C 1.815 178.423 176.600 0.014 0.000 0.971 19 E CA 0.761 57.158 56.400 -0.005 0.000 0.821 19 E CB -0.732 29.032 29.700 0.106 0.000 0.777 19 E HN 0.608 nan 8.360 nan 0.000 0.460 20 W N 2.269 123.521 121.300 -0.080 0.000 2.321 20 W HA -0.185 4.474 4.660 -0.002 0.000 0.306 20 W C 1.694 178.160 176.519 -0.088 0.000 1.217 20 W CA 1.454 58.739 57.345 -0.101 0.000 1.257 20 W CB -0.252 29.105 29.460 -0.172 0.000 1.145 20 W HN -0.051 nan 8.180 nan 0.000 0.509 21 L N -0.506 120.612 121.223 -0.176 0.000 2.068 21 L HA -0.163 4.176 4.340 -0.002 0.000 0.204 21 L C 2.350 179.009 176.870 -0.351 0.000 1.076 21 L CA 0.574 55.182 54.840 -0.385 0.000 0.753 21 L CB -1.101 40.865 42.059 -0.155 0.000 0.910 21 L HN -0.068 nan 8.230 nan 0.000 0.439 22 L N -0.126 120.900 121.223 -0.329 0.000 2.349 22 L HA -0.219 4.120 4.340 -0.002 0.000 0.220 22 L C 1.767 178.493 176.870 -0.240 0.000 1.130 22 L CA 1.549 56.196 54.840 -0.322 0.000 0.791 22 L CB -0.665 41.136 42.059 -0.429 0.000 0.918 22 L HN 0.220 nan 8.230 nan 0.000 0.444 23 D N -1.643 118.614 120.400 -0.239 0.000 2.277 23 D HA 0.000 4.639 4.640 -0.002 0.000 0.209 23 D C 1.426 177.590 176.300 -0.228 0.000 0.970 23 D CA 0.532 54.418 54.000 -0.190 0.000 0.874 23 D CB -0.026 40.697 40.800 -0.129 0.000 0.982 23 D HN 0.207 nan 8.370 nan 0.000 0.504 24 N N 1.601 120.088 118.700 -0.355 0.000 2.421 24 N HA -0.043 4.696 4.740 -0.002 0.000 0.201 24 N C -0.345 175.005 175.510 -0.266 0.000 1.198 24 N CA 0.277 53.117 53.050 -0.350 0.000 0.838 24 N CB 0.376 38.516 38.487 -0.578 0.000 1.011 24 N HN 0.046 nan 8.380 nan 0.000 0.463 25 Q N -0.494 119.170 119.800 -0.226 0.000 2.463 25 Q HA -0.180 4.159 4.340 -0.002 0.000 0.299 25 Q C -0.570 175.318 176.000 -0.187 0.000 1.353 25 Q CA 0.845 56.542 55.803 -0.177 0.000 0.828 25 Q CB -2.187 26.471 28.738 -0.134 0.000 1.157 25 Q HN 0.480 nan 8.270 nan 0.000 0.436 26 L N -0.490 120.594 121.223 -0.230 0.000 2.303 26 L HA 0.568 4.907 4.340 -0.002 0.000 0.266 26 L C 0.530 177.273 176.870 -0.213 0.000 1.011 26 L CA -0.896 53.811 54.840 -0.221 0.000 0.818 26 L CB 1.811 43.715 42.059 -0.258 0.000 1.326 26 L HN -0.101 nan 8.230 nan 0.000 0.435 27 T N 2.619 117.040 114.554 -0.221 0.000 2.781 27 T HA 0.298 4.647 4.350 -0.002 0.000 0.305 27 T C -2.510 172.021 174.700 -0.282 0.000 1.001 27 T CA -1.163 60.799 62.100 -0.230 0.000 0.950 27 T CB 0.822 69.541 68.868 -0.248 0.000 0.955 27 T HN 0.295 nan 8.240 nan 0.000 0.471 28 P HA 0.242 nan 4.420 nan 0.000 0.276 28 P C -0.907 176.434 177.300 0.068 0.000 1.235 28 P CA -0.289 62.776 63.100 -0.058 0.000 0.772 28 P CB 0.665 32.412 31.700 0.079 0.000 0.871 29 H N 1.489 120.384 119.070 -0.292 0.000 2.679 29 H HA 0.497 5.052 4.556 -0.002 0.000 0.360 29 H C -0.155 175.092 175.328 -0.135 0.000 1.105 29 H CA -0.715 55.149 56.048 -0.307 0.000 1.196 29 H CB 1.339 30.729 29.762 -0.621 0.000 1.636 29 H HN 0.289 nan 8.280 nan 0.000 0.531 30 L N 2.414 123.692 121.223 0.091 0.000 2.331 30 L HA 0.515 4.854 4.340 -0.002 0.000 0.275 30 L C -0.481 176.514 176.870 0.208 0.000 1.022 30 L CA -1.136 53.804 54.840 0.167 0.000 0.812 30 L CB 1.752 43.887 42.059 0.127 0.000 1.257 30 L HN 0.278 nan 8.230 nan 0.000 0.435 31 V N 3.851 123.907 119.914 0.237 0.000 2.326 31 V HA 0.348 4.467 4.120 -0.002 0.000 0.281 31 V C -0.110 176.069 176.094 0.142 0.000 1.015 31 V CA -0.528 61.889 62.300 0.196 0.000 0.823 31 V CB 1.745 33.681 31.823 0.189 0.000 1.009 31 V HN 0.385 nan 8.190 nan 0.000 0.436 32 V N 3.298 123.279 119.914 0.113 0.000 2.581 32 V HA 0.413 4.532 4.120 -0.002 0.000 0.303 32 V C -0.264 175.865 176.094 0.059 0.000 1.041 32 V CA -0.609 61.737 62.300 0.077 0.000 0.907 32 V CB 2.283 34.150 31.823 0.072 0.000 0.994 32 V HN 0.906 nan 8.190 nan 0.000 0.442 33 D N 2.851 123.272 120.400 0.036 0.000 2.411 33 D HA 0.176 4.815 4.640 -0.002 0.000 0.225 33 D C 1.017 177.327 176.300 0.017 0.000 1.156 33 D CA -0.260 53.757 54.000 0.028 0.000 0.874 33 D CB 1.530 42.341 40.800 0.019 0.000 1.034 33 D HN 0.355 nan 8.370 nan 0.000 0.502 34 V N 1.843 121.772 119.914 0.025 0.000 2.867 34 V HA -0.160 3.958 4.120 -0.002 0.000 0.260 34 V C 1.850 177.948 176.094 0.006 0.000 1.099 34 V CA 1.675 63.984 62.300 0.015 0.000 1.122 34 V CB -1.126 30.712 31.823 0.026 0.000 0.708 34 V HN 0.475 nan 8.190 nan 0.000 0.490 35 T N 1.150 115.710 114.554 0.009 0.000 2.684 35 T HA -0.011 4.338 4.350 -0.002 0.000 0.267 35 T C 0.804 175.504 174.700 0.000 0.000 1.036 35 T CA 1.201 63.304 62.100 0.006 0.000 1.148 35 T CB -0.486 68.387 68.868 0.010 0.000 0.863 35 T HN 0.338 nan 8.240 nan 0.000 0.436 36 L N 2.687 123.908 121.223 -0.003 0.000 2.536 36 L HA 0.117 4.455 4.340 -0.002 0.000 0.294 36 L C -1.697 175.166 176.870 -0.012 0.000 1.257 36 L CA -0.864 53.972 54.840 -0.008 0.000 0.850 36 L CB -0.435 41.614 42.059 -0.017 0.000 1.105 36 L HN 0.133 nan 8.230 nan 0.000 0.517 37 P HA 0.297 nan 4.420 nan 0.000 0.285 37 P C 0.367 177.656 177.300 -0.020 0.000 1.259 37 P CA 0.174 63.267 63.100 -0.013 0.000 0.794 37 P CB 1.541 33.237 31.700 -0.007 0.000 0.940 38 G N 1.467 110.251 108.800 -0.026 0.000 2.231 38 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.206 38 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.206 38 G C -0.210 174.662 174.900 -0.045 0.000 0.996 38 G CA -0.267 44.813 45.100 -0.033 0.000 0.645 38 G HN 0.505 nan 8.290 nan 0.000 0.498 39 V N 2.138 122.026 119.914 -0.044 0.000 2.455 39 V HA 0.442 4.561 4.120 -0.002 0.000 0.273 39 V C 0.311 176.364 176.094 -0.069 0.000 1.045 39 V CA 0.199 62.467 62.300 -0.054 0.000 0.976 39 V CB 1.295 33.094 31.823 -0.039 0.000 0.993 39 V HN 0.416 nan 8.190 nan 0.000 0.475 40 Q N 4.638 124.380 119.800 -0.096 0.000 2.456 40 Q HA 0.631 4.970 4.340 -0.002 0.000 0.252 40 Q C -0.759 175.137 176.000 -0.173 0.000 1.042 40 Q CA -0.384 55.344 55.803 -0.125 0.000 0.766 40 Q CB 2.034 30.693 28.738 -0.130 0.000 1.196 40 Q HN 0.740 nan 8.270 nan 0.000 0.504 41 V N -1.032 118.780 119.914 -0.170 0.000 3.147 41 V HA 0.582 4.701 4.120 -0.002 0.000 0.306 41 V C -2.848 173.086 176.094 -0.268 0.000 1.209 41 V CA -2.811 59.345 62.300 -0.239 0.000 1.023 41 V CB 1.928 33.675 31.823 -0.126 0.000 1.059 41 V HN 0.332 nan 8.190 nan 0.000 0.435 42 P HA 0.190 nan 4.420 nan 0.000 0.235 42 P C 1.016 178.263 177.300 -0.090 0.000 1.670 42 P CA 0.092 62.953 63.100 -0.397 0.000 1.017 42 P CB -0.116 31.057 31.700 -0.879 0.000 1.945 43 M N 1.568 121.145 119.600 -0.038 0.000 2.204 43 M HA -0.291 4.188 4.480 -0.002 0.000 0.242 43 M C 1.598 177.979 176.300 0.134 0.000 1.089 43 M CA 1.784 57.110 55.300 0.044 0.000 1.049 43 M CB -0.796 31.811 32.600 0.013 0.000 1.354 43 M HN 0.265 nan 8.290 nan 0.000 0.391 44 E N -1.391 118.921 120.200 0.187 0.000 2.428 44 E HA -0.187 4.161 4.350 -0.002 0.000 0.199 44 E C 0.216 176.978 176.600 0.270 0.000 1.172 44 E CA 0.769 57.287 56.400 0.197 0.000 0.941 44 E CB -0.492 29.306 29.700 0.163 0.000 1.001 44 E HN 0.645 nan 8.360 nan 0.000 0.501 45 Y N -0.327 120.009 120.300 0.060 0.000 2.476 45 Y HA 0.356 4.905 4.550 -0.002 0.000 0.261 45 Y C 0.967 176.912 175.900 0.075 0.000 1.077 45 Y CA -0.353 57.803 58.100 0.092 0.000 1.240 45 Y CB 0.496 39.063 38.460 0.177 0.000 1.317 45 Y HN 0.160 nan 8.280 nan 0.000 0.540 46 A N 3.052 125.998 122.820 0.209 0.000 2.444 46 A HA 0.411 4.730 4.320 -0.002 0.000 0.273 46 A C 0.249 177.885 177.584 0.088 0.000 1.136 46 A CA -0.477 51.639 52.037 0.131 0.000 0.799 46 A CB -0.190 18.866 19.000 0.094 0.000 1.081 46 A HN 0.227 nan 8.150 nan 0.000 0.509 47 R N 3.140 123.687 120.500 0.078 0.000 2.229 47 R HA 0.301 4.640 4.340 -0.002 0.000 0.332 47 R C -1.141 175.184 176.300 0.043 0.000 0.989 47 R CA -0.453 55.677 56.100 0.050 0.000 0.842 47 R CB 0.316 30.643 30.300 0.046 0.000 1.119 47 R HN 0.644 nan 8.270 nan 0.000 0.456 48 D N 2.208 122.628 120.400 0.033 0.000 2.699 48 D HA -0.176 4.463 4.640 -0.002 0.000 0.239 48 D C 0.913 177.231 176.300 0.029 0.000 1.136 48 D CA 1.981 55.997 54.000 0.027 0.000 0.668 48 D CB -0.978 39.835 40.800 0.022 0.000 1.060 48 D HN 1.074 nan 8.370 nan 0.000 0.429 49 G N -0.538 108.282 108.800 0.033 0.000 2.205 49 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.261 49 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.261 49 G C 0.257 175.181 174.900 0.040 0.000 0.980 49 G CA 0.750 45.870 45.100 0.032 0.000 0.632 49 G HN 0.530 nan 8.290 nan 0.000 0.533 50 Q N -0.414 119.416 119.800 0.050 0.000 2.413 50 Q HA 0.762 5.101 4.340 -0.002 0.000 0.276 50 Q C -0.877 175.173 176.000 0.082 0.000 1.099 50 Q CA -0.917 54.923 55.803 0.062 0.000 0.814 50 Q CB 2.702 31.475 28.738 0.058 0.000 1.379 50 Q HN 0.222 nan 8.270 nan 0.000 0.436 51 I N 1.663 122.290 120.570 0.096 0.000 2.608 51 I HA 0.436 4.605 4.170 -0.002 0.000 0.295 51 I C -1.416 174.775 176.117 0.124 0.000 1.049 51 I CA -0.914 60.460 61.300 0.123 0.000 1.063 51 I CB 2.250 40.330 38.000 0.135 0.000 1.248 51 I HN 0.407 nan 8.210 nan 0.000 0.424 52 V N 7.931 127.917 119.914 0.119 0.000 2.347 52 V HA 0.428 4.547 4.120 -0.002 0.000 0.280 52 V C -0.097 175.990 176.094 -0.012 0.000 1.021 52 V CA -0.479 61.871 62.300 0.082 0.000 0.847 52 V CB 1.504 33.385 31.823 0.097 0.000 0.990 52 V HN 0.462 nan 8.190 nan 0.000 0.444 53 L N 4.479 125.688 121.223 -0.023 0.000 2.322 53 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 53 L C 0.196 176.906 176.870 -0.266 0.000 1.014 53 L CA -0.500 54.294 54.840 -0.077 0.000 0.815 53 L CB 1.706 43.856 42.059 0.151 0.000 1.247 53 L HN 0.481 nan 8.230 nan 0.000 0.421 54 N N 4.050 122.524 118.700 -0.377 0.000 2.437 54 N HA 0.203 4.942 4.740 -0.002 0.000 0.243 54 N C 0.198 175.605 175.510 -0.173 0.000 1.041 54 N CA -0.327 52.531 53.050 -0.321 0.000 0.940 54 N CB 0.815 39.158 38.487 -0.240 0.000 1.133 54 N HN 0.629 nan 8.380 nan 0.000 0.506 55 I N 0.536 121.027 120.570 -0.133 0.000 3.858 55 I HA 0.436 4.605 4.170 -0.002 0.000 0.325 55 I C 0.544 176.647 176.117 -0.022 0.000 1.403 55 I CA -0.753 60.389 61.300 -0.263 0.000 1.169 55 I CB 0.086 37.886 38.000 -0.334 0.000 1.077 55 I HN 0.211 nan 8.210 nan 0.000 0.403 56 A N 1.795 124.633 122.820 0.030 0.000 2.302 56 A HA 0.534 4.853 4.320 -0.002 0.000 0.285 56 A C -1.203 176.396 177.584 0.025 0.000 1.105 56 A CA -1.210 50.863 52.037 0.060 0.000 0.816 56 A CB 0.182 19.183 19.000 0.001 0.000 1.067 56 A HN 0.114 nan 8.150 nan 0.000 0.489 57 P HA -0.340 nan 4.420 nan 0.000 0.221 57 P C 1.333 178.639 177.300 0.009 0.000 1.107 57 P CA 2.758 65.875 63.100 0.029 0.000 0.986 57 P CB -0.099 31.608 31.700 0.011 0.000 0.774 58 R N -0.847 119.652 120.500 -0.001 0.000 2.328 58 R HA 0.129 4.468 4.340 -0.002 0.000 0.207 58 R C 1.531 177.830 176.300 -0.001 0.000 1.056 58 R CA 1.460 57.560 56.100 -0.001 0.000 1.016 58 R CB -0.626 29.670 30.300 -0.007 0.000 0.872 58 R HN 0.151 nan 8.270 nan 0.000 0.471 59 A N 0.603 123.418 122.820 -0.008 0.000 2.382 59 A HA 0.340 4.659 4.320 -0.002 0.000 0.228 59 A C 0.133 177.717 177.584 -0.001 0.000 1.217 59 A CA -0.194 51.833 52.037 -0.016 0.000 0.923 59 A CB 0.905 19.882 19.000 -0.038 0.000 0.979 59 A HN 0.087 nan 8.150 nan 0.000 0.515 60 V N -0.667 119.248 119.914 0.000 0.000 2.876 60 V HA 0.729 4.848 4.120 -0.002 0.000 0.312 60 V C 0.187 176.316 176.094 0.059 0.000 1.085 60 V CA -0.308 62.013 62.300 0.034 0.000 0.945 60 V CB 1.817 33.570 31.823 -0.117 0.000 1.017 60 V HN 0.336 nan 8.190 nan 0.000 0.428 61 G N 0.550 109.419 108.800 0.115 0.000 2.461 61 G HA2 0.553 4.512 3.960 -0.002 0.000 0.323 61 G HA3 0.553 4.512 3.960 -0.002 0.000 0.323 61 G C -0.218 174.748 174.900 0.109 0.000 1.229 61 G CA -0.696 44.458 45.100 0.089 0.000 0.941 61 G HN 0.954 nan 8.290 nan 0.000 0.477 62 N N -0.429 118.314 118.700 0.072 0.000 2.705 62 N HA -0.170 4.569 4.740 -0.002 0.000 0.255 62 N C 0.197 175.761 175.510 0.090 0.000 1.008 62 N CA 0.037 53.126 53.050 0.064 0.000 0.742 62 N CB -0.653 37.867 38.487 0.054 0.000 0.906 62 N HN 0.469 nan 8.380 nan 0.000 0.541 63 L N 0.863 122.124 121.223 0.064 0.000 2.530 63 L HA 0.092 4.431 4.340 -0.002 0.000 0.273 63 L C 0.433 177.300 176.870 -0.004 0.000 1.141 63 L CA 0.600 55.462 54.840 0.037 0.000 0.905 63 L CB 0.344 42.322 42.059 -0.134 0.000 1.202 63 L HN 0.287 nan 8.230 nan 0.000 0.473 64 E N 5.817 126.044 120.200 0.044 0.000 2.028 64 E HA 0.218 4.567 4.350 -0.002 0.000 0.266 64 E C -0.614 175.967 176.600 -0.032 0.000 0.962 64 E CA -0.469 55.930 56.400 -0.002 0.000 0.784 64 E CB 0.742 30.450 29.700 0.015 0.000 1.114 64 E HN 0.657 nan 8.360 nan 0.000 0.414 65 L N 4.180 125.342 121.223 -0.102 0.000 2.466 65 L HA 0.315 4.654 4.340 -0.002 0.000 0.248 65 L C 0.440 177.246 176.870 -0.107 0.000 1.240 65 L CA -0.415 54.346 54.840 -0.131 0.000 1.180 65 L CB 0.116 42.035 42.059 -0.233 0.000 1.413 65 L HN 0.458 nan 8.230 nan 0.000 0.406 66 A N 0.800 123.575 122.820 -0.074 0.000 2.272 66 A HA 0.289 4.608 4.320 -0.002 0.000 0.275 66 A C 0.972 178.510 177.584 -0.075 0.000 1.096 66 A CA -0.451 51.543 52.037 -0.072 0.000 0.822 66 A CB 0.457 19.433 19.000 -0.041 0.000 1.088 66 A HN 0.525 nan 8.150 nan 0.000 0.495 67 N N 0.457 119.118 118.700 -0.064 0.000 2.188 67 N HA -0.132 4.607 4.740 -0.002 0.000 0.184 67 N C 1.131 176.668 175.510 0.046 0.000 1.018 67 N CA 1.795 54.834 53.050 -0.018 0.000 0.858 67 N CB -0.205 38.293 38.487 0.019 0.000 0.989 67 N HN 0.793 nan 8.380 nan 0.000 0.426 68 D N -0.041 120.379 120.400 0.032 0.000 2.162 68 D HA -0.063 4.576 4.640 -0.002 0.000 0.205 68 D C 0.433 176.731 176.300 -0.003 0.000 0.964 68 D CA 0.866 54.895 54.000 0.048 0.000 0.847 68 D CB -0.123 40.701 40.800 0.039 0.000 0.988 68 D HN 0.543 nan 8.370 nan 0.000 0.480 69 E N -0.624 119.562 120.200 -0.023 0.000 2.412 69 E HA 0.492 4.841 4.350 -0.002 0.000 0.279 69 E C -1.383 175.201 176.600 -0.027 0.000 0.984 69 E CA -1.080 55.296 56.400 -0.040 0.000 0.788 69 E CB 2.020 31.697 29.700 -0.038 0.000 1.277 69 E HN -0.155 nan 8.360 nan 0.000 0.455 70 V N 1.403 121.312 119.914 -0.009 0.000 2.439 70 V HA 0.512 4.631 4.120 -0.002 0.000 0.282 70 V C -0.029 176.120 176.094 0.090 0.000 1.039 70 V CA -0.437 61.897 62.300 0.057 0.000 0.913 70 V CB 0.829 32.718 31.823 0.110 0.000 0.983 70 V HN 0.567 nan 8.190 nan 0.000 0.460 71 R N 4.035 124.619 120.500 0.140 0.000 2.725 71 R HA 0.851 5.190 4.340 -0.002 0.000 0.277 71 R C -1.291 175.152 176.300 0.238 0.000 0.987 71 R CA -0.492 55.636 56.100 0.046 0.000 0.901 71 R CB 2.448 32.734 30.300 -0.022 0.000 1.207 71 R HN 0.749 nan 8.270 nan 0.000 0.463 72 F N -1.723 118.211 119.950 -0.026 0.000 3.031 72 F HA 0.398 4.924 4.527 -0.001 0.000 0.326 72 F C -1.952 173.851 175.800 0.005 0.000 1.143 72 F CA -1.417 56.575 58.000 -0.014 0.000 0.871 72 F CB 1.057 40.048 39.000 -0.015 0.000 1.377 72 F HN 0.221 nan 8.300 nan 0.000 0.462 73 N N 1.299 120.134 118.700 0.225 0.000 2.407 73 N HA 0.720 5.459 4.740 -0.002 0.000 0.277 73 N C -1.304 174.370 175.510 0.274 0.000 0.995 73 N CA -0.436 52.693 53.050 0.132 0.000 0.903 73 N CB 2.114 40.650 38.487 0.081 0.000 1.218 73 N HN 1.038 nan 8.380 nan 0.000 0.487 74 A N 2.038 125.032 122.820 0.290 0.000 2.515 74 A HA 0.672 4.991 4.320 -0.002 0.000 0.296 74 A C -0.465 177.296 177.584 0.294 0.000 1.094 74 A CA -0.839 51.378 52.037 0.299 0.000 0.718 74 A CB 1.733 20.972 19.000 0.397 0.000 1.307 74 A HN 0.566 nan 8.150 nan 0.000 0.408 75 R N -0.085 120.506 120.500 0.151 0.000 2.404 75 R HA 0.591 4.930 4.340 -0.002 0.000 0.291 75 R C -1.789 174.584 176.300 0.121 0.000 1.025 75 R CA 0.008 56.208 56.100 0.167 0.000 0.991 75 R CB 0.754 31.098 30.300 0.074 0.000 1.053 75 R HN 0.481 nan 8.270 nan 0.000 0.479 76 F N 0.262 120.196 119.950 -0.027 0.000 2.539 76 F HA 0.316 4.843 4.527 -0.001 0.000 0.328 76 F C 0.986 176.833 175.800 0.078 0.000 1.148 76 F CA -0.685 57.293 58.000 -0.036 0.000 0.940 76 F CB 2.149 40.994 39.000 -0.258 0.000 1.194 76 F HN 0.852 nan 8.300 nan 0.000 0.438 77 G N 1.602 110.570 108.800 0.279 0.000 2.168 77 G HA2 0.029 3.988 3.960 -0.002 0.000 0.257 77 G HA3 0.029 3.988 3.960 -0.002 0.000 0.257 77 G C 1.135 176.117 174.900 0.136 0.000 0.997 77 G CA 0.698 45.928 45.100 0.218 0.000 0.708 77 G HN 1.907 nan 8.290 nan 0.000 0.520 78 G N -1.941 106.929 108.800 0.115 0.000 2.284 78 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.216 78 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.216 78 G C 0.196 175.144 174.900 0.080 0.000 1.009 78 G CA 0.274 45.422 45.100 0.080 0.000 0.625 78 G HN 1.308 nan 8.290 nan 0.000 0.501 79 I N 3.885 124.515 120.570 0.100 0.000 2.359 79 I HA 0.466 4.635 4.170 -0.002 0.000 0.294 79 I C -1.814 174.362 176.117 0.099 0.000 0.987 79 I CA -2.766 58.580 61.300 0.078 0.000 1.225 79 I CB 1.586 39.620 38.000 0.056 0.000 1.366 79 I HN -0.065 nan 8.210 nan 0.000 0.466 80 P HA 0.343 nan 4.420 nan 0.000 0.276 80 P C -0.832 176.488 177.300 0.033 0.000 1.230 80 P CA -0.469 62.682 63.100 0.086 0.000 0.776 80 P CB 1.015 32.752 31.700 0.060 0.000 0.888 81 R N 1.044 121.553 120.500 0.015 0.000 2.855 81 R HA 0.398 4.737 4.340 -0.002 0.000 0.266 81 R C -0.068 176.155 176.300 -0.129 0.000 1.034 81 R CA -0.872 55.162 56.100 -0.111 0.000 0.944 81 R CB 1.625 31.756 30.300 -0.282 0.000 1.219 81 R HN 0.459 nan 8.270 nan 0.000 0.474 82 Q N 0.701 120.396 119.800 -0.175 0.000 2.235 82 Q HA 0.457 4.796 4.340 -0.002 0.000 0.250 82 Q C -0.864 174.950 176.000 -0.310 0.000 0.909 82 Q CA -0.548 55.135 55.803 -0.201 0.000 0.910 82 Q CB 2.102 30.747 28.738 -0.154 0.000 1.223 82 Q HN 0.208 nan 8.270 nan 0.000 0.432 83 V N 1.104 120.756 119.914 -0.437 0.000 2.735 83 V HA 0.545 4.664 4.120 -0.002 0.000 0.310 83 V C -0.637 175.179 176.094 -0.463 0.000 1.061 83 V CA -0.543 61.419 62.300 -0.563 0.000 0.913 83 V CB 2.096 33.283 31.823 -1.060 0.000 1.005 83 V HN 0.745 nan 8.190 nan 0.000 0.428 84 S N 2.794 118.311 115.700 -0.304 0.000 2.649 84 S HA 0.683 5.152 4.470 -0.002 0.000 0.274 84 S C -1.456 173.068 174.600 -0.126 0.000 1.176 84 S CA -0.377 57.712 58.200 -0.186 0.000 0.988 84 S CB 1.468 64.584 63.200 -0.139 0.000 1.071 84 S HN 0.510 nan 8.310 nan 0.000 0.478 85 V N 7.217 127.085 119.914 -0.076 0.000 2.398 85 V HA 0.468 4.587 4.120 -0.002 0.000 0.282 85 V C -2.265 173.795 176.094 -0.056 0.000 1.014 85 V CA -1.843 60.429 62.300 -0.047 0.000 0.838 85 V CB 1.546 33.370 31.823 0.002 0.000 1.018 85 V HN 0.750 nan 8.190 nan 0.000 0.432 86 P HA -0.025 nan 4.420 nan 0.000 0.260 86 P C 1.175 178.383 177.300 -0.154 0.000 1.185 86 P CA 0.086 63.134 63.100 -0.086 0.000 0.763 86 P CB 1.072 32.730 31.700 -0.070 0.000 0.776 87 L N 4.069 125.180 121.223 -0.187 0.000 2.085 87 L HA -0.278 4.061 4.340 -0.002 0.000 0.218 87 L C 2.288 178.810 176.870 -0.580 0.000 1.080 87 L CA 2.827 57.471 54.840 -0.326 0.000 0.776 87 L CB -1.801 40.096 42.059 -0.270 0.000 0.891 87 L HN 0.417 nan 8.230 nan 0.000 0.437 88 A N -1.532 120.860 122.820 -0.714 0.000 2.239 88 A HA 0.129 4.448 4.320 -0.002 0.000 0.209 88 A C 2.130 179.542 177.584 -0.287 0.000 1.171 88 A CA 1.129 52.740 52.037 -0.710 0.000 0.768 88 A CB -0.429 18.304 19.000 -0.445 0.000 0.790 88 A HN 0.446 nan 8.150 nan 0.000 0.478 89 A N -0.784 121.913 122.820 -0.206 0.000 2.267 89 A HA 0.449 4.768 4.320 -0.002 0.000 0.213 89 A C 0.669 178.214 177.584 -0.064 0.000 1.192 89 A CA 0.055 52.034 52.037 -0.097 0.000 0.851 89 A CB -0.049 18.911 19.000 -0.066 0.000 0.881 89 A HN 0.196 nan 8.150 nan 0.000 0.494 90 V N 0.976 120.824 119.914 -0.110 0.000 2.555 90 V HA 0.088 4.207 4.120 -0.002 0.000 0.286 90 V C 1.220 177.348 176.094 0.056 0.000 1.044 90 V CA 0.003 62.281 62.300 -0.036 0.000 1.026 90 V CB 1.200 32.947 31.823 -0.126 0.000 0.981 90 V HN 0.394 nan 8.190 nan 0.000 0.480 91 L N 4.195 125.502 121.223 0.140 0.000 2.362 91 L HA 0.624 4.963 4.340 -0.002 0.000 0.204 91 L C 0.786 177.823 176.870 0.278 0.000 1.060 91 L CA 1.584 56.527 54.840 0.171 0.000 0.827 91 L CB -0.164 41.958 42.059 0.104 0.000 1.027 91 L HN 0.871 nan 8.230 nan 0.000 0.474 92 A N -1.431 121.578 122.820 0.315 0.000 2.483 92 A HA 0.615 4.934 4.320 -0.002 0.000 0.294 92 A C -1.838 175.919 177.584 0.289 0.000 1.077 92 A CA -0.338 51.824 52.037 0.208 0.000 0.633 92 A CB 0.727 19.723 19.000 -0.006 0.000 1.318 92 A HN -0.078 nan 8.150 nan 0.000 0.455 93 I N 0.084 120.731 120.570 0.129 0.000 2.656 93 I HA 0.792 4.961 4.170 -0.002 0.000 0.292 93 I C -1.719 174.546 176.117 0.245 0.000 1.144 93 I CA -0.793 60.645 61.300 0.230 0.000 1.038 93 I CB 2.071 40.224 38.000 0.256 0.000 1.244 93 I HN 1.100 nan 8.210 nan 0.000 0.420 94 Y N 4.830 125.182 120.300 0.086 0.000 2.641 94 Y HA 0.797 5.346 4.550 -0.002 0.000 0.333 94 Y C -1.266 174.658 175.900 0.039 0.000 1.174 94 Y CA -1.202 56.941 58.100 0.070 0.000 1.057 94 Y CB 0.731 39.211 38.460 0.033 0.000 1.322 94 Y HN 0.619 nan 8.280 nan 0.000 0.457 95 A N 3.190 125.996 122.820 -0.025 0.000 2.362 95 A HA 0.411 4.729 4.320 -0.002 0.000 0.276 95 A C 1.179 178.648 177.584 -0.192 0.000 1.153 95 A CA -0.278 51.650 52.037 -0.182 0.000 0.813 95 A CB 0.728 19.663 19.000 -0.108 0.000 1.081 95 A HN 1.011 nan 8.150 nan 0.000 0.507 96 R N 1.662 121.897 120.500 -0.440 0.000 2.083 96 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 96 R C 1.745 177.997 176.300 -0.080 0.000 1.137 96 R CA 2.008 57.925 56.100 -0.306 0.000 0.951 96 R CB -0.098 29.876 30.300 -0.544 0.000 0.851 96 R HN 0.901 nan 8.270 nan 0.000 0.434 97 E N 0.628 120.762 120.200 -0.111 0.000 2.265 97 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 97 E C 0.229 176.819 176.600 -0.017 0.000 0.996 97 E CA 1.443 57.810 56.400 -0.056 0.000 0.832 97 E CB -0.217 29.438 29.700 -0.075 0.000 0.756 97 E HN 0.618 nan 8.360 nan 0.000 0.491 98 N N -1.112 117.589 118.700 0.002 0.000 2.081 98 N HA 0.129 4.867 4.740 -0.002 0.000 0.230 98 N C 1.004 176.561 175.510 0.078 0.000 1.351 98 N CA 0.261 53.328 53.050 0.029 0.000 0.840 98 N CB 0.242 38.734 38.487 0.007 0.000 1.189 98 N HN 0.179 nan 8.380 nan 0.000 0.503 99 G N 0.042 108.930 108.800 0.148 0.000 2.225 99 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.267 99 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.267 99 G C 0.307 175.324 174.900 0.196 0.000 1.024 99 G CA 0.348 45.576 45.100 0.213 0.000 0.784 99 G HN 0.877 nan 8.290 nan 0.000 0.507 100 A N -0.869 122.073 122.820 0.204 0.000 2.340 100 A HA 0.969 5.288 4.320 -0.002 0.000 0.268 100 A C 1.175 178.975 177.584 0.360 0.000 1.100 100 A CA 1.184 53.384 52.037 0.271 0.000 0.803 100 A CB 1.114 20.269 19.000 0.259 0.000 1.043 100 A HN 2.324 nan 8.150 nan 0.000 0.488 101 G N -0.820 108.216 108.800 0.393 0.000 2.384 101 G HA2 0.497 4.456 3.960 -0.002 0.000 0.150 101 G HA3 0.497 4.456 3.960 -0.002 0.000 0.150 101 G C -0.287 174.536 174.900 -0.128 0.000 1.269 101 G CA 0.530 45.791 45.100 0.269 0.000 1.094 101 G HN 1.967 nan 8.290 nan 0.000 0.467 102 T N -0.350 113.933 114.554 -0.451 0.000 2.886 102 T HA 0.544 4.892 4.350 -0.002 0.000 0.330 102 T C -1.258 173.085 174.700 -0.594 0.000 1.488 102 T CA -0.435 61.299 62.100 -0.611 0.000 1.054 102 T CB 1.388 69.600 68.868 -1.094 0.000 1.348 102 T HN 0.629 nan 8.240 nan 0.000 0.489 103 M N 4.194 123.546 119.600 -0.413 0.000 2.055 103 M HA 0.383 4.862 4.480 -0.002 0.000 0.347 103 M C -0.737 175.399 176.300 -0.273 0.000 1.123 103 M CA -0.400 54.737 55.300 -0.272 0.000 1.035 103 M CB 0.105 32.625 32.600 -0.133 0.000 1.484 103 M HN 0.566 nan 8.290 nan 0.000 0.428 104 F N 2.393 122.315 119.950 -0.047 0.000 2.602 104 F HA 0.015 4.541 4.527 -0.002 0.000 0.367 104 F C 1.410 177.217 175.800 0.013 0.000 1.126 104 F CA 0.636 58.627 58.000 -0.016 0.000 1.321 104 F CB 0.307 39.308 39.000 0.003 0.000 1.094 104 F HN 0.470 nan 8.300 nan 0.000 0.594 105 E N 3.875 124.219 120.200 0.240 0.000 2.250 105 E HA 0.286 4.635 4.350 -0.002 0.000 0.265 105 E C -2.250 174.454 176.600 0.172 0.000 1.033 105 E CA -1.866 54.626 56.400 0.154 0.000 0.888 105 E CB 0.533 30.300 29.700 0.111 0.000 1.151 105 E HN 0.267 nan 8.360 nan 0.000 0.412 106 P HA 0.125 nan 4.420 nan 0.000 0.275 106 P C -1.025 176.345 177.300 0.117 0.000 1.228 106 P CA 0.102 63.279 63.100 0.129 0.000 0.786 106 P CB 0.803 32.555 31.700 0.086 0.000 0.927 107 E N 0.640 120.917 120.200 0.128 0.000 2.278 107 E HA 0.377 4.726 4.350 -0.002 0.000 0.272 107 E C 0.632 177.224 176.600 -0.015 0.000 0.890 107 E CA -0.802 55.617 56.400 0.032 0.000 0.770 107 E CB 1.888 31.575 29.700 -0.022 0.000 1.212 107 E HN 0.342 nan 8.360 nan 0.000 0.415 108 A N 2.895 125.695 122.820 -0.033 0.000 1.940 108 A HA -0.332 3.987 4.320 -0.002 0.000 0.221 108 A C 2.158 179.703 177.584 -0.066 0.000 1.190 108 A CA 2.667 54.684 52.037 -0.034 0.000 0.647 108 A CB -0.757 18.221 19.000 -0.037 0.000 0.821 108 A HN 0.740 nan 8.150 nan 0.000 0.457 109 A N -1.239 121.478 122.820 -0.173 0.000 1.873 109 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 109 A C 1.800 179.301 177.584 -0.140 0.000 1.193 109 A CA 1.510 53.401 52.037 -0.243 0.000 0.629 109 A CB -0.946 17.764 19.000 -0.483 0.000 0.826 109 A HN 0.704 nan 8.150 nan 0.000 0.447 110 Y N 0.622 120.927 120.300 0.009 0.000 2.550 110 Y HA 0.236 4.785 4.550 -0.002 0.000 0.351 110 Y C 0.025 175.931 175.900 0.009 0.000 1.160 110 Y CA -0.392 57.712 58.100 0.007 0.000 1.337 110 Y CB -0.743 37.721 38.460 0.007 0.000 1.196 110 Y HN 0.438 nan 8.280 nan 0.000 0.498 111 D N 0.000 120.470 120.400 0.117 0.000 6.856 111 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 111 D CA 0.000 54.045 54.000 0.076 0.000 0.868 111 D CB 0.000 40.844 40.800 0.074 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683