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 3lpe_1_A DATA FIRST_RESID -1 DATA SEQUENCE AHMIFAVRTM VGQEKNIAGL MASRAEKEQL DVYSILASES LKGYVLVEAE DATA SEQUENCE TKGDVEELIK GMPRVRGIVP GTIAIEEIEP LLTP 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.603 177.584 0.032 0.000 1.274 -1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 -1 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 0 H N -1.536 117.552 119.070 0.031 0.000 4.628 0 H HA 0.469 5.024 4.556 -0.002 0.000 0.104 0 H C 0.199 175.514 175.328 -0.021 0.000 1.244 0 H CA -0.101 55.950 56.048 0.006 0.000 0.821 0 H CB -0.187 29.581 29.762 0.010 0.000 1.330 0 H HN 0.554 nan 8.280 nan 0.000 0.172 1 M N 1.952 121.595 119.600 0.070 0.000 2.219 1 M HA 0.356 4.835 4.480 -0.002 0.000 0.353 1 M C -0.703 175.491 176.300 -0.178 0.000 1.304 1 M CA 0.491 55.761 55.300 -0.051 0.000 1.115 1 M CB 0.850 33.507 32.600 0.095 0.000 1.664 1 M HN 0.241 nan 8.290 nan 0.000 0.459 2 I N 3.084 123.432 120.570 -0.369 0.000 2.582 2 I HA 0.509 4.678 4.170 -0.002 0.000 0.292 2 I C -1.144 174.679 176.117 -0.491 0.000 1.066 2 I CA -0.483 60.659 61.300 -0.262 0.000 1.053 2 I CB 1.845 39.769 38.000 -0.127 0.000 1.241 2 I HN 0.479 nan 8.210 nan 0.000 0.421 3 F N 3.384 123.346 119.950 0.021 0.000 2.546 3 F HA 0.718 5.245 4.527 0.000 0.000 0.320 3 F C 0.321 176.141 175.800 0.032 0.000 1.076 3 F CA -0.810 57.204 58.000 0.024 0.000 0.928 3 F CB 1.939 40.952 39.000 0.022 0.000 1.189 3 F HN 0.378 nan 8.300 nan 0.000 0.465 4 A N 2.239 125.195 122.820 0.226 0.000 2.276 4 A HA 0.674 4.993 4.320 -0.002 0.000 0.300 4 A C -0.964 176.764 177.584 0.241 0.000 1.235 4 A CA -0.524 51.627 52.037 0.190 0.000 0.867 4 A CB 0.339 19.393 19.000 0.090 0.000 1.137 4 A HN 0.541 nan 8.150 nan 0.000 0.527 5 V N 3.993 124.038 119.914 0.219 0.000 2.370 5 V HA 0.339 4.458 4.120 -0.002 0.000 0.279 5 V C 0.666 176.842 176.094 0.138 0.000 1.029 5 V CA -0.580 61.809 62.300 0.148 0.000 0.870 5 V CB 1.278 33.149 31.823 0.079 0.000 0.984 5 V HN 0.973 nan 8.190 nan 0.000 0.451 6 R N 3.289 123.826 120.500 0.062 0.000 2.340 6 R HA 0.529 4.868 4.340 -0.002 0.000 0.300 6 R C 0.136 176.305 176.300 -0.219 0.000 1.069 6 R CA 0.047 56.007 56.100 -0.234 0.000 0.984 6 R CB 0.994 31.185 30.300 -0.181 0.000 1.003 6 R HN 0.940 nan 8.270 nan 0.000 0.459 7 T N 0.736 115.104 114.554 -0.310 0.000 2.858 7 T HA 0.389 4.738 4.350 -0.002 0.000 0.285 7 T C 0.298 174.887 174.700 -0.186 0.000 1.052 7 T CA -1.016 60.978 62.100 -0.176 0.000 1.009 7 T CB 1.020 69.821 68.868 -0.112 0.000 1.241 7 T HN 0.474 nan 8.240 nan 0.000 0.542 8 M N 1.828 121.361 119.600 -0.113 0.000 2.245 8 M HA 0.238 4.717 4.480 -0.002 0.000 0.344 8 M C -0.047 176.203 176.300 -0.084 0.000 1.170 8 M CA -0.506 54.739 55.300 -0.090 0.000 1.135 8 M CB 0.710 33.276 32.600 -0.057 0.000 1.574 8 M HN 0.425 nan 8.290 nan 0.000 0.452 9 V N 3.370 123.240 119.914 -0.073 0.000 2.599 9 V HA 0.161 4.280 4.120 -0.002 0.000 0.300 9 V C 1.196 177.272 176.094 -0.030 0.000 1.034 9 V CA 1.654 63.925 62.300 -0.048 0.000 1.115 9 V CB 0.250 32.055 31.823 -0.030 0.000 0.934 9 V HN 1.198 nan 8.190 nan 0.000 0.485 10 G N 3.933 112.721 108.800 -0.020 0.000 2.217 10 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.246 10 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.246 10 G C 0.568 175.460 174.900 -0.013 0.000 0.990 10 G CA 0.211 45.304 45.100 -0.012 0.000 0.627 10 G HN 0.586 nan 8.290 nan 0.000 0.522 11 Q N 0.094 119.881 119.800 -0.022 0.000 2.220 11 Q HA 0.274 4.613 4.340 -0.002 0.000 0.205 11 Q C 1.789 177.779 176.000 -0.016 0.000 0.865 11 Q CA 0.684 56.475 55.803 -0.020 0.000 0.960 11 Q CB 0.480 29.201 28.738 -0.028 0.000 1.097 11 Q HN 0.701 nan 8.270 nan 0.000 0.493 12 E N 1.173 121.367 120.200 -0.011 0.000 2.031 12 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 12 E C 1.662 178.265 176.600 0.005 0.000 0.994 12 E CA 1.245 57.644 56.400 -0.001 0.000 0.800 12 E CB 0.056 29.763 29.700 0.013 0.000 0.752 12 E HN 0.185 nan 8.360 nan 0.000 0.447 13 K N 0.377 120.781 120.400 0.007 0.000 2.057 13 K HA -0.083 4.237 4.320 -0.002 0.000 0.207 13 K C 1.907 178.509 176.600 0.004 0.000 1.049 13 K CA 1.146 57.437 56.287 0.008 0.000 0.931 13 K CB -0.111 32.394 32.500 0.008 0.000 0.714 13 K HN 0.034 nan 8.250 nan 0.000 0.440 14 N N 1.154 119.854 118.700 -0.000 0.000 2.069 14 N HA -0.162 4.577 4.740 -0.002 0.000 0.191 14 N C 1.813 177.321 175.510 -0.003 0.000 1.031 14 N CA 1.280 54.328 53.050 -0.003 0.000 0.852 14 N CB -0.237 38.246 38.487 -0.006 0.000 1.018 14 N HN 0.153 nan 8.380 nan 0.000 0.423 15 I N 0.867 121.433 120.570 -0.005 0.000 2.315 15 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 15 I C 2.214 178.332 176.117 0.001 0.000 1.117 15 I CA 0.745 62.041 61.300 -0.006 0.000 1.404 15 I CB -0.206 37.787 38.000 -0.011 0.000 1.071 15 I HN 0.060 nan 8.210 nan 0.000 0.419 16 A N 0.813 123.637 122.820 0.006 0.000 1.908 16 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 16 A C 2.429 180.018 177.584 0.008 0.000 1.181 16 A CA 2.048 54.092 52.037 0.011 0.000 0.627 16 A CB -1.484 17.526 19.000 0.016 0.000 0.818 16 A HN 0.462 nan 8.150 nan 0.000 0.445 17 G N -0.194 108.610 108.800 0.006 0.000 2.421 17 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 17 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 17 G C 1.551 176.452 174.900 0.002 0.000 1.171 17 G CA 1.022 46.125 45.100 0.004 0.000 0.775 17 G HN 0.443 nan 8.290 nan 0.000 0.543 18 L N -0.303 120.919 121.223 -0.001 0.000 2.083 18 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 18 L C 3.082 179.950 176.870 -0.004 0.000 1.083 18 L CA 1.036 55.874 54.840 -0.003 0.000 0.752 18 L CB -0.366 41.689 42.059 -0.006 0.000 0.899 18 L HN 0.236 nan 8.230 nan 0.000 0.433 19 M N -0.610 118.988 119.600 -0.003 0.000 2.086 19 M HA -0.194 4.285 4.480 -0.002 0.000 0.261 19 M C 2.545 178.843 176.300 -0.003 0.000 1.067 19 M CA 1.963 57.260 55.300 -0.004 0.000 1.116 19 M CB -0.435 32.165 32.600 0.000 0.000 1.348 19 M HN 0.328 nan 8.290 nan 0.000 0.407 20 A N -0.452 122.369 122.820 0.002 0.000 1.902 20 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 20 A C 2.245 179.831 177.584 0.002 0.000 1.181 20 A CA 2.176 54.216 52.037 0.004 0.000 0.623 20 A CB -0.857 18.149 19.000 0.009 0.000 0.818 20 A HN 0.456 nan 8.150 nan 0.000 0.443 21 S N -0.823 114.878 115.700 0.001 0.000 2.359 21 S HA -0.196 4.273 4.470 -0.002 0.000 0.224 21 S C 2.098 176.696 174.600 -0.002 0.000 1.035 21 S CA 1.581 59.781 58.200 0.000 0.000 1.018 21 S CB -0.337 62.862 63.200 -0.000 0.000 0.876 21 S HN 0.672 nan 8.310 nan 0.000 0.448 22 R N 1.120 121.617 120.500 -0.006 0.000 2.092 22 R HA -0.015 4.324 4.340 -0.002 0.000 0.231 22 R C 2.341 178.635 176.300 -0.011 0.000 1.119 22 R CA 1.152 57.247 56.100 -0.009 0.000 0.970 22 R CB -0.433 29.860 30.300 -0.012 0.000 0.864 22 R HN 0.375 nan 8.270 nan 0.000 0.440 23 A N 1.026 123.839 122.820 -0.013 0.000 1.877 23 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 23 A C 1.901 179.480 177.584 -0.009 0.000 1.186 23 A CA 1.634 53.660 52.037 -0.018 0.000 0.620 23 A CB -0.424 18.562 19.000 -0.022 0.000 0.822 23 A HN 0.494 nan 8.150 nan 0.000 0.443 24 E N -0.428 119.771 120.200 -0.000 0.000 2.047 24 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 24 E C 2.125 178.727 176.600 0.003 0.000 0.987 24 E CA 1.376 57.780 56.400 0.006 0.000 0.799 24 E CB -0.156 29.549 29.700 0.009 0.000 0.752 24 E HN 0.408 nan 8.360 nan 0.000 0.449 25 K N 0.895 121.295 120.400 0.000 0.000 2.063 25 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 25 K C 1.774 178.373 176.600 -0.002 0.000 1.048 25 K CA 1.097 57.384 56.287 -0.000 0.000 0.928 25 K CB 0.064 32.563 32.500 -0.002 0.000 0.713 25 K HN 0.005 nan 8.250 nan 0.000 0.442 26 E N 0.492 120.688 120.200 -0.005 0.000 2.479 26 E HA 0.003 4.352 4.350 -0.002 0.000 0.193 26 E C -0.493 176.103 176.600 -0.006 0.000 1.049 26 E CA 0.073 56.468 56.400 -0.007 0.000 0.870 26 E CB 0.269 29.961 29.700 -0.013 0.000 0.944 26 E HN 0.284 nan 8.360 nan 0.000 0.492 27 Q N 0.387 120.185 119.800 -0.003 0.000 2.451 27 Q HA -0.191 4.148 4.340 -0.002 0.000 0.305 27 Q C -0.457 175.540 176.000 -0.006 0.000 1.345 27 Q CA 0.273 56.078 55.803 0.002 0.000 0.854 27 Q CB -1.900 26.843 28.738 0.008 0.000 1.162 27 Q HN 0.287 nan 8.270 nan 0.000 0.440 28 L N 0.112 121.321 121.223 -0.022 0.000 2.418 28 L HA 0.217 4.556 4.340 -0.002 0.000 0.265 28 L C 0.861 177.683 176.870 -0.079 0.000 1.143 28 L CA -0.549 54.263 54.840 -0.046 0.000 0.809 28 L CB 0.534 42.559 42.059 -0.058 0.000 1.124 28 L HN 0.033 nan 8.230 nan 0.000 0.456 29 D N 2.251 122.579 120.400 -0.120 0.000 2.801 29 D HA 0.153 4.792 4.640 -0.002 0.000 0.232 29 D C -0.508 175.416 176.300 -0.627 0.000 1.128 29 D CA 0.257 54.101 54.000 -0.260 0.000 1.003 29 D CB 0.269 40.985 40.800 -0.140 0.000 1.110 29 D HN 0.024 nan 8.370 nan 0.000 0.477 30 V N 1.953 121.594 119.914 -0.455 0.000 2.417 30 V HA 0.126 4.245 4.120 -0.002 0.000 0.291 30 V C 0.226 176.141 176.094 -0.299 0.000 1.024 30 V CA -0.596 61.457 62.300 -0.412 0.000 0.861 30 V CB 1.356 33.084 31.823 -0.158 0.000 0.985 30 V HN 0.236 nan 8.190 nan 0.000 0.436 31 Y N 1.915 122.216 120.300 0.003 0.000 2.558 31 Y HA 0.312 4.862 4.550 -0.001 0.000 0.273 31 Y C 1.267 177.165 175.900 -0.004 0.000 1.100 31 Y CA 0.148 58.243 58.100 -0.008 0.000 1.276 31 Y CB 0.336 38.780 38.460 -0.026 0.000 1.196 31 Y HN 0.709 nan 8.280 nan 0.000 0.527 32 S N -0.684 115.092 115.700 0.128 0.000 2.588 32 S HA 0.728 5.197 4.470 -0.002 0.000 0.269 32 S C -1.350 173.280 174.600 0.050 0.000 1.157 32 S CA -0.852 57.395 58.200 0.078 0.000 0.824 32 S CB 1.455 64.699 63.200 0.073 0.000 1.126 32 S HN 0.027 nan 8.310 nan 0.000 0.464 33 I N 1.456 122.051 120.570 0.041 0.000 2.534 33 I HA 0.564 4.733 4.170 -0.002 0.000 0.288 33 I C -1.646 174.492 176.117 0.035 0.000 1.077 33 I CA -0.699 60.623 61.300 0.036 0.000 1.051 33 I CB 2.016 40.033 38.000 0.029 0.000 1.234 33 I HN 0.697 nan 8.210 nan 0.000 0.425 34 L N 6.432 127.678 121.223 0.039 0.000 2.376 34 L HA 0.898 5.237 4.340 -0.002 0.000 0.275 34 L C -0.846 176.048 176.870 0.041 0.000 0.987 34 L CA -0.140 54.721 54.840 0.035 0.000 0.828 34 L CB 1.711 43.789 42.059 0.031 0.000 1.249 34 L HN 0.672 nan 8.230 nan 0.000 0.409 35 A N 3.538 126.379 122.820 0.036 0.000 2.360 35 A HA 0.672 4.991 4.320 -0.002 0.000 0.309 35 A C -0.502 177.103 177.584 0.035 0.000 1.311 35 A CA -0.340 51.720 52.037 0.039 0.000 0.805 35 A CB 0.862 19.881 19.000 0.032 0.000 1.144 35 A HN 0.704 nan 8.150 nan 0.000 0.486 36 S N 1.372 117.096 115.700 0.040 0.000 2.508 36 S HA 0.292 4.761 4.470 -0.002 0.000 0.284 36 S C 0.749 175.371 174.600 0.035 0.000 1.192 36 S CA -0.453 57.767 58.200 0.033 0.000 1.070 36 S CB 0.704 63.921 63.200 0.029 0.000 1.004 36 S HN 0.598 nan 8.310 nan 0.000 0.493 37 E N 2.444 122.660 120.200 0.027 0.000 2.265 37 E HA -0.081 4.268 4.350 -0.002 0.000 0.196 37 E C 1.727 178.344 176.600 0.029 0.000 0.996 37 E CA 1.165 57.580 56.400 0.026 0.000 0.832 37 E CB -0.238 29.473 29.700 0.018 0.000 0.756 37 E HN 0.731 nan 8.360 nan 0.000 0.491 38 S N -0.123 115.593 115.700 0.028 0.000 2.605 38 S HA 0.071 4.540 4.470 -0.002 0.000 0.217 38 S C 0.637 175.258 174.600 0.036 0.000 0.958 38 S CA -0.348 57.867 58.200 0.026 0.000 0.919 38 S CB 0.090 63.300 63.200 0.016 0.000 0.780 38 S HN 0.056 nan 8.310 nan 0.000 0.507 39 L N 2.154 123.409 121.223 0.054 0.000 2.529 39 L HA 0.524 4.863 4.340 -0.002 0.000 0.246 39 L C -0.972 175.984 176.870 0.142 0.000 1.394 39 L CA -0.429 54.464 54.840 0.088 0.000 0.906 39 L CB 0.640 42.744 42.059 0.075 0.000 1.170 39 L HN 0.025 nan 8.230 nan 0.000 0.501 40 K N 1.507 121.983 120.400 0.127 0.000 2.326 40 K HA 0.630 4.950 4.320 -0.002 0.000 0.275 40 K C 1.123 177.799 176.600 0.127 0.000 1.018 40 K CA 0.252 56.599 56.287 0.100 0.000 0.962 40 K CB 0.562 33.098 32.500 0.060 0.000 0.953 40 K HN 0.590 nan 8.250 nan 0.000 0.475 41 G N 1.250 110.045 108.800 -0.008 0.000 2.159 41 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.256 41 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.256 41 G C -0.784 173.756 174.900 -0.601 0.000 0.977 41 G CA -0.051 44.898 45.100 -0.251 0.000 0.652 41 G HN 0.526 nan 8.290 nan 0.000 0.531 42 Y N -1.658 118.650 120.300 0.013 0.000 2.534 42 Y HA 0.631 5.180 4.550 -0.002 0.000 0.345 42 Y C -0.041 175.870 175.900 0.018 0.000 1.031 42 Y CA -1.116 56.995 58.100 0.017 0.000 1.022 42 Y CB 2.370 40.842 38.460 0.020 0.000 1.292 42 Y HN 0.154 nan 8.280 nan 0.000 0.459 43 V N 3.948 123.964 119.914 0.169 0.000 2.656 43 V HA 0.462 4.581 4.120 -0.002 0.000 0.307 43 V C -0.622 175.546 176.094 0.123 0.000 1.051 43 V CA -0.952 61.414 62.300 0.111 0.000 0.893 43 V CB 2.049 33.908 31.823 0.061 0.000 0.999 43 V HN 0.560 nan 8.190 nan 0.000 0.426 44 L N 4.544 125.823 121.223 0.094 0.000 2.289 44 L HA 0.656 4.995 4.340 -0.002 0.000 0.285 44 L C -0.763 176.153 176.870 0.077 0.000 1.049 44 L CA -0.681 54.209 54.840 0.085 0.000 0.804 44 L CB 1.759 43.850 42.059 0.053 0.000 1.195 44 L HN 0.349 nan 8.230 nan 0.000 0.428 45 V N 2.783 122.757 119.914 0.100 0.000 2.443 45 V HA 0.234 4.353 4.120 -0.002 0.000 0.293 45 V C -0.110 176.041 176.094 0.096 0.000 1.021 45 V CA -0.654 61.700 62.300 0.091 0.000 0.848 45 V CB 1.758 33.641 31.823 0.099 0.000 0.998 45 V HN 0.723 nan 8.190 nan 0.000 0.424 46 E N 3.618 123.852 120.200 0.058 0.000 2.167 46 E HA 0.688 5.037 4.350 -0.002 0.000 0.284 46 E C -0.364 176.228 176.600 -0.012 0.000 1.016 46 E CA -0.150 56.282 56.400 0.053 0.000 0.817 46 E CB 1.217 30.968 29.700 0.084 0.000 1.080 46 E HN 0.887 nan 8.360 nan 0.000 0.397 47 A N 3.890 126.698 122.820 -0.020 0.000 2.594 47 A HA 0.265 4.584 4.320 -0.002 0.000 0.291 47 A C 0.218 177.755 177.584 -0.079 0.000 1.105 47 A CA -0.658 51.258 52.037 -0.202 0.000 0.694 47 A CB 1.535 20.498 19.000 -0.061 0.000 1.291 47 A HN 0.680 nan 8.150 nan 0.000 0.410 48 E N 0.097 120.211 120.200 -0.145 0.000 2.072 48 E HA 0.019 4.368 4.350 -0.002 0.000 0.190 48 E C 0.890 177.639 176.600 0.249 0.000 0.982 48 E CA 2.175 58.643 56.400 0.113 0.000 0.803 48 E CB 0.060 29.842 29.700 0.137 0.000 0.755 48 E HN 0.914 nan 8.360 nan 0.000 0.453 49 T N -3.716 110.938 114.554 0.167 0.000 2.883 49 T HA 0.351 4.700 4.350 -0.002 0.000 0.296 49 T C 0.588 175.376 174.700 0.147 0.000 1.117 49 T CA -0.594 61.620 62.100 0.190 0.000 1.006 49 T CB 1.448 70.375 68.868 0.098 0.000 1.191 49 T HN -0.024 nan 8.240 nan 0.000 0.508 50 K N 0.495 120.938 120.400 0.072 0.000 2.147 50 K HA 0.011 4.330 4.320 -0.002 0.000 0.205 50 K C 2.263 178.712 176.600 -0.252 0.000 1.049 50 K CA 1.663 57.731 56.287 -0.365 0.000 0.936 50 K CB -1.016 31.237 32.500 -0.413 0.000 0.722 50 K HN 0.785 nan 8.250 nan 0.000 0.446 51 G N 1.137 109.871 108.800 -0.109 0.000 2.442 51 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.219 51 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.219 51 G C 1.056 175.907 174.900 -0.080 0.000 1.141 51 G CA 1.109 46.159 45.100 -0.084 0.000 0.763 51 G HN 0.370 nan 8.290 nan 0.000 0.554 52 D N 0.251 120.611 120.400 -0.067 0.000 2.123 52 D HA -0.107 4.532 4.640 -0.002 0.000 0.196 52 D C 2.727 178.976 176.300 -0.085 0.000 0.992 52 D CA 1.195 55.153 54.000 -0.070 0.000 0.833 52 D CB -0.072 40.681 40.800 -0.077 0.000 0.954 52 D HN 0.256 nan 8.370 nan 0.000 0.455 53 V N 1.842 121.686 119.914 -0.117 0.000 2.453 53 V HA -0.157 3.962 4.120 -0.002 0.000 0.247 53 V C 2.393 178.413 176.094 -0.123 0.000 1.048 53 V CA 1.275 63.501 62.300 -0.123 0.000 1.049 53 V CB -0.338 31.369 31.823 -0.193 0.000 0.672 53 V HN 0.095 nan 8.190 nan 0.000 0.457 54 E N 0.276 120.389 120.200 -0.146 0.000 2.077 54 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 54 E C 2.229 178.786 176.600 -0.073 0.000 0.989 54 E CA 1.518 57.852 56.400 -0.110 0.000 0.800 54 E CB -0.121 29.513 29.700 -0.109 0.000 0.746 54 E HN 0.632 nan 8.360 nan 0.000 0.452 55 E N 1.023 121.184 120.200 -0.065 0.000 2.106 55 E HA -0.130 4.220 4.350 -0.002 0.000 0.192 55 E C 2.034 178.608 176.600 -0.043 0.000 0.984 55 E CA 0.323 56.695 56.400 -0.047 0.000 0.806 55 E CB -0.274 29.401 29.700 -0.042 0.000 0.750 55 E HN 0.116 nan 8.360 nan 0.000 0.458 56 L N 0.796 121.990 121.223 -0.048 0.000 2.042 56 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 56 L C 2.126 178.977 176.870 -0.033 0.000 1.076 56 L CA 2.005 56.821 54.840 -0.039 0.000 0.749 56 L CB -0.422 41.612 42.059 -0.041 0.000 0.893 56 L HN 0.470 nan 8.230 nan 0.000 0.432 57 I N -3.431 117.116 120.570 -0.038 0.000 3.883 57 I HA 0.088 4.257 4.170 -0.002 0.000 0.326 57 I C 0.974 177.073 176.117 -0.031 0.000 1.283 57 I CA -0.249 61.033 61.300 -0.032 0.000 1.161 57 I CB -0.555 37.425 38.000 -0.033 0.000 1.012 57 I HN 0.017 nan 8.210 nan 0.000 0.421 58 K N 2.912 123.292 120.400 -0.033 0.000 2.405 58 K HA 0.105 4.425 4.320 -0.002 0.000 0.276 58 K C 1.261 177.847 176.600 -0.023 0.000 1.099 58 K CA 1.167 57.437 56.287 -0.029 0.000 1.120 58 K CB -0.210 32.273 32.500 -0.029 0.000 0.877 58 K HN 0.587 nan 8.250 nan 0.000 0.472 59 G N 3.917 112.704 108.800 -0.022 0.000 2.168 59 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.263 59 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.263 59 G C 0.140 175.029 174.900 -0.018 0.000 0.977 59 G CA 0.419 45.508 45.100 -0.018 0.000 0.659 59 G HN 0.656 nan 8.290 nan 0.000 0.533 60 M N 1.800 121.388 119.600 -0.019 0.000 2.217 60 M HA 0.424 4.903 4.480 -0.002 0.000 0.352 60 M C -1.777 174.511 176.300 -0.019 0.000 1.376 60 M CA -1.426 53.863 55.300 -0.019 0.000 1.107 60 M CB 0.555 33.144 32.600 -0.019 0.000 1.723 60 M HN -0.019 nan 8.290 nan 0.000 0.461 61 P HA 0.167 nan 4.420 nan 0.000 0.269 61 P C -0.846 176.441 177.300 -0.023 0.000 1.215 61 P CA 0.196 63.285 63.100 -0.019 0.000 0.780 61 P CB 0.498 32.189 31.700 -0.016 0.000 0.898 62 R N -1.837 118.647 120.500 -0.026 0.000 3.963 62 R HA -0.108 4.231 4.340 -0.002 0.000 0.394 62 R C -0.712 175.562 176.300 -0.043 0.000 1.131 62 R CA 0.244 56.324 56.100 -0.033 0.000 1.059 62 R CB -2.632 27.650 30.300 -0.030 0.000 1.614 62 R HN 0.248 nan 8.270 nan 0.000 0.546 63 V N 0.769 120.660 119.914 -0.038 0.000 2.435 63 V HA 0.262 4.381 4.120 -0.002 0.000 0.290 63 V C 1.070 177.140 176.094 -0.041 0.000 1.030 63 V CA -0.498 61.776 62.300 -0.043 0.000 0.881 63 V CB 1.802 33.606 31.823 -0.032 0.000 0.983 63 V HN 0.092 nan 8.190 nan 0.000 0.445 64 R N 2.898 123.367 120.500 -0.050 0.000 2.189 64 R HA 0.459 4.798 4.340 -0.002 0.000 0.203 64 R C 0.639 176.926 176.300 -0.022 0.000 1.012 64 R CA 1.121 57.198 56.100 -0.039 0.000 1.015 64 R CB 0.308 30.577 30.300 -0.051 0.000 0.938 64 R HN 1.022 nan 8.270 nan 0.000 0.472 65 G N -1.102 107.688 108.800 -0.016 0.000 2.352 65 G HA2 0.135 4.094 3.960 -0.002 0.000 0.283 65 G HA3 0.135 4.094 3.960 -0.002 0.000 0.283 65 G C -1.526 173.385 174.900 0.019 0.000 1.308 65 G CA -0.636 44.462 45.100 -0.005 0.000 0.892 65 G HN 0.011 nan 8.290 nan 0.000 0.504 66 I N 0.731 121.310 120.570 0.016 0.000 2.404 66 I HA 0.432 4.601 4.170 -0.002 0.000 0.293 66 I C 0.558 176.726 176.117 0.085 0.000 0.992 66 I CA -1.109 60.216 61.300 0.041 0.000 1.149 66 I CB 1.855 39.824 38.000 -0.051 0.000 1.315 66 I HN 0.279 nan 8.210 nan 0.000 0.446 67 V N 7.706 127.707 119.914 0.146 0.000 2.673 67 V HA 0.063 4.182 4.120 -0.002 0.000 0.303 67 V C -1.920 174.258 176.094 0.140 0.000 1.046 67 V CA -0.951 61.431 62.300 0.137 0.000 1.126 67 V CB 0.099 31.997 31.823 0.125 0.000 0.934 67 V HN 0.604 nan 8.190 nan 0.000 0.487 68 P HA 0.419 nan 4.420 nan 0.000 0.271 68 P C 0.223 177.599 177.300 0.126 0.000 1.216 68 P CA 0.996 64.160 63.100 0.107 0.000 0.771 68 P CB 0.518 32.258 31.700 0.066 0.000 0.864 69 G N 1.579 110.485 108.800 0.177 0.000 2.705 69 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.686 69 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.686 69 G C -0.162 174.786 174.900 0.080 0.000 1.285 69 G CA -0.449 44.727 45.100 0.127 0.000 0.800 69 G HN 0.741 nan 8.290 nan 0.000 0.611 70 T N -0.605 113.900 114.554 -0.083 0.000 2.788 70 T HA 0.658 5.007 4.350 -0.002 0.000 0.287 70 T C 0.666 175.252 174.700 -0.189 0.000 1.007 70 T CA -0.620 61.273 62.100 -0.345 0.000 1.005 70 T CB 1.165 69.811 68.868 -0.370 0.000 1.012 70 T HN 0.901 nan 8.240 nan 0.000 0.530 71 I N 1.299 121.740 120.570 -0.215 0.000 2.354 71 I HA 0.472 4.641 4.170 -0.002 0.000 0.292 71 I C 0.831 176.885 176.117 -0.104 0.000 0.989 71 I CA -1.211 60.017 61.300 -0.120 0.000 1.188 71 I CB 0.505 38.448 38.000 -0.094 0.000 1.342 71 I HN 0.970 nan 8.210 nan 0.000 0.457 72 A N 5.085 127.863 122.820 -0.070 0.000 2.407 72 A HA 0.206 4.526 4.320 -0.002 0.000 0.248 72 A C 1.249 178.808 177.584 -0.041 0.000 1.082 72 A CA -0.217 51.790 52.037 -0.051 0.000 0.785 72 A CB 0.231 19.209 19.000 -0.037 0.000 1.020 72 A HN 0.735 nan 8.150 nan 0.000 0.489 73 I N 0.943 121.494 120.570 -0.032 0.000 2.264 73 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 73 I C 2.287 178.392 176.117 -0.021 0.000 1.111 73 I CA 2.224 63.510 61.300 -0.025 0.000 1.382 73 I CB -0.251 37.738 38.000 -0.018 0.000 1.060 73 I HN 0.790 nan 8.210 nan 0.000 0.418 74 E N 0.277 120.465 120.200 -0.020 0.000 2.204 74 E HA -0.262 4.087 4.350 -0.002 0.000 0.195 74 E C 1.731 178.319 176.600 -0.019 0.000 0.990 74 E CA 1.460 57.850 56.400 -0.017 0.000 0.821 74 E CB -0.768 28.922 29.700 -0.016 0.000 0.750 74 E HN 0.664 nan 8.360 nan 0.000 0.477 75 E N 0.272 120.458 120.200 -0.024 0.000 2.427 75 E HA 0.061 4.410 4.350 -0.002 0.000 0.196 75 E C 2.012 178.598 176.600 -0.024 0.000 1.028 75 E CA 0.244 56.628 56.400 -0.027 0.000 0.864 75 E CB 0.059 29.738 29.700 -0.035 0.000 0.813 75 E HN 0.317 nan 8.360 nan 0.000 0.514 76 I N 0.636 121.193 120.570 -0.021 0.000 2.731 76 I HA -0.117 4.052 4.170 -0.002 0.000 0.260 76 I C 1.932 178.044 176.117 -0.009 0.000 1.138 76 I CA 0.396 61.687 61.300 -0.015 0.000 1.461 76 I CB 0.034 38.025 38.000 -0.014 0.000 1.128 76 I HN 0.018 nan 8.210 nan 0.000 0.438 77 E N 1.406 121.600 120.200 -0.010 0.000 2.114 77 E HA -0.243 4.106 4.350 -0.002 0.000 0.199 77 E C -0.704 175.893 176.600 -0.005 0.000 1.008 77 E CA 1.538 57.934 56.400 -0.007 0.000 0.810 77 E CB -1.158 28.537 29.700 -0.008 0.000 0.739 77 E HN 0.445 nan 8.360 nan 0.000 0.456 78 P HA -0.135 nan 4.420 nan 0.000 0.220 78 P C 1.148 178.447 177.300 -0.002 0.000 1.148 78 P CA 1.012 64.109 63.100 -0.005 0.000 0.803 78 P CB -0.009 31.687 31.700 -0.007 0.000 0.782 79 L N -2.024 119.198 121.223 -0.002 0.000 2.275 79 L HA -0.114 4.225 4.340 -0.002 0.000 0.215 79 L C 1.928 178.801 176.870 0.005 0.000 1.119 79 L CA 0.606 55.447 54.840 0.003 0.000 0.790 79 L CB -0.750 41.312 42.059 0.004 0.000 0.919 79 L HN -0.006 nan 8.230 nan 0.000 0.443 80 L N -0.718 120.507 121.223 0.003 0.000 2.109 80 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 80 L C 0.976 177.848 176.870 0.003 0.000 1.086 80 L CA 1.521 56.363 54.840 0.003 0.000 0.760 80 L CB -0.661 41.399 42.059 0.002 0.000 0.910 80 L HN 0.117 nan 8.230 nan 0.000 0.437 81 T N 0.686 115.241 114.554 0.002 0.000 3.149 81 T HA 0.389 4.739 4.350 -0.002 0.000 0.373 81 T C -1.900 172.802 174.700 0.003 0.000 1.364 81 T CA -1.218 60.883 62.100 0.002 0.000 1.110 81 T CB 0.813 69.682 68.868 0.001 0.000 1.127 81 T HN -0.027 nan 8.240 nan 0.000 0.576 82 P HA 0.000 nan 4.420 nan 0.000 0.216 82 P CA 0.000 63.103 63.100 0.005 0.000 0.800 82 P CB 0.000 31.704 31.700 0.006 0.000 0.726