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 3ft9_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQVTFTVQKG SDPKKLVLDI KYTRPGDSLA EVELRQHGSE EWEPLTKKGN DATA SEQUENCE VWEVKSSKPL VGPFNFRFMS KGGMRNVFDE VIPTAFSIGK TYKP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.958 176.094 -0.227 0.000 1.182 2 V CA 0.000 62.167 62.300 -0.221 0.000 1.235 2 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 3 Q N 2.619 122.213 119.800 -0.344 0.000 2.347 3 Q HA 0.811 5.075 4.340 -0.125 0.000 0.271 3 Q C -0.744 174.987 176.000 -0.448 0.000 1.064 3 Q CA -0.336 55.285 55.803 -0.304 0.000 0.800 3 Q CB 2.841 31.443 28.738 -0.227 0.000 1.304 3 Q HN 1.472 nan 8.270 nan 0.000 0.438 4 V N -1.259 118.361 119.914 -0.490 0.000 2.760 4 V HA 0.919 4.964 4.120 -0.125 0.000 0.309 4 V C -0.368 175.445 176.094 -0.468 0.000 1.077 4 V CA -0.644 61.298 62.300 -0.596 0.000 0.910 4 V CB 1.716 32.980 31.823 -0.932 0.000 1.008 4 V HN 0.836 nan 8.190 nan 0.000 0.424 5 T N 0.993 115.293 114.554 -0.422 0.000 2.924 5 T HA 0.849 5.124 4.350 -0.125 0.000 0.291 5 T C -1.011 173.432 174.700 -0.429 0.000 1.045 5 T CA -0.557 61.398 62.100 -0.243 0.000 1.015 5 T CB 1.847 70.648 68.868 -0.112 0.000 1.103 5 T HN 0.642 nan 8.240 nan 0.000 0.496 6 F N 0.547 120.464 119.950 -0.056 0.000 2.539 6 F HA 0.470 4.904 4.527 -0.155 0.000 0.328 6 F C 0.282 176.122 175.800 0.067 0.000 1.148 6 F CA -0.860 57.114 58.000 -0.044 0.000 0.940 6 F CB 2.452 41.363 39.000 -0.149 0.000 1.194 6 F HN 0.568 nan 8.300 nan 0.000 0.438 7 T N 3.198 117.867 114.554 0.191 0.000 2.767 7 T HA 0.376 4.650 4.350 -0.125 0.000 0.284 7 T C -0.069 174.742 174.700 0.185 0.000 0.973 7 T CA -0.608 61.598 62.100 0.177 0.000 0.996 7 T CB 1.403 70.326 68.868 0.093 0.000 0.927 7 T HN 0.213 nan 8.240 nan 0.000 0.456 8 V N 5.143 125.196 119.914 0.231 0.000 2.529 8 V HA 0.083 4.128 4.120 -0.125 0.000 0.292 8 V C 0.469 176.646 176.094 0.140 0.000 1.028 8 V CA -0.162 62.239 62.300 0.167 0.000 1.074 8 V CB 0.352 32.310 31.823 0.225 0.000 0.958 8 V HN 0.738 nan 8.190 nan 0.000 0.481 9 Q N 3.893 123.757 119.800 0.107 0.000 2.222 9 Q HA 0.372 4.637 4.340 -0.125 0.000 0.252 9 Q C -0.068 175.993 176.000 0.101 0.000 0.926 9 Q CA -0.701 55.159 55.803 0.094 0.000 0.899 9 Q CB 1.352 30.136 28.738 0.076 0.000 1.250 9 Q HN 0.569 nan 8.270 nan 0.000 0.441 10 K N 0.240 120.693 120.400 0.089 0.000 2.550 10 K HA 0.063 4.308 4.320 -0.125 0.000 0.280 10 K C 0.818 177.464 176.600 0.076 0.000 0.987 10 K CA 1.225 57.562 56.287 0.083 0.000 1.048 10 K CB 0.095 32.633 32.500 0.063 0.000 0.879 10 K HN 0.977 nan 8.250 nan 0.000 0.491 11 G N 1.601 110.449 108.800 0.080 0.000 2.238 11 G HA2 -0.232 3.653 3.960 -0.125 0.000 0.217 11 G HA3 -0.232 3.653 3.960 -0.125 0.000 0.217 11 G C 0.104 175.057 174.900 0.089 0.000 0.996 11 G CA -0.082 45.060 45.100 0.071 0.000 0.632 11 G HN 0.542 nan 8.290 nan 0.000 0.503 12 S N 1.487 117.261 115.700 0.125 0.000 2.593 12 S HA 0.564 4.959 4.470 -0.125 0.000 0.269 12 S C 0.089 174.819 174.600 0.218 0.000 1.334 12 S CA 0.662 58.964 58.200 0.170 0.000 1.015 12 S CB 1.372 64.703 63.200 0.218 0.000 0.912 12 S HN 0.950 nan 8.310 nan 0.000 0.541 13 D N -0.350 120.195 120.400 0.242 0.000 2.759 13 D HA 0.381 4.945 4.640 -0.125 0.000 0.321 13 D C -2.782 173.662 176.300 0.239 0.000 1.267 13 D CA -1.289 52.822 54.000 0.185 0.000 0.933 13 D CB 0.062 40.923 40.800 0.102 0.000 1.431 13 D HN 0.092 nan 8.370 nan 0.000 0.504 14 P HA -0.066 nan 4.420 nan 0.000 0.221 14 P C 0.511 177.905 177.300 0.156 0.000 1.145 14 P CA 1.163 64.344 63.100 0.134 0.000 0.795 14 P CB 0.172 31.901 31.700 0.048 0.000 0.775 15 K N -1.344 119.125 120.400 0.115 0.000 2.358 15 K HA 0.166 4.410 4.320 -0.125 0.000 0.200 15 K C 0.384 177.020 176.600 0.060 0.000 1.030 15 K CA 0.057 56.392 56.287 0.080 0.000 1.097 15 K CB 0.771 33.305 32.500 0.056 0.000 0.862 15 K HN 0.047 nan 8.250 nan 0.000 0.534 16 K N 1.410 121.859 120.400 0.081 0.000 2.656 16 K HA 0.302 4.546 4.320 -0.125 0.000 0.253 16 K C -1.593 175.022 176.600 0.025 0.000 1.002 16 K CA -0.307 56.007 56.287 0.044 0.000 0.880 16 K CB 1.137 33.669 32.500 0.054 0.000 1.232 16 K HN -0.072 nan 8.250 nan 0.000 0.456 17 L N 4.479 125.660 121.223 -0.069 0.000 2.295 17 L HA 0.559 4.824 4.340 -0.125 0.000 0.285 17 L C -0.781 176.066 176.870 -0.040 0.000 1.035 17 L CA -1.134 53.617 54.840 -0.148 0.000 0.806 17 L CB 1.860 43.731 42.059 -0.313 0.000 1.214 17 L HN 0.334 nan 8.230 nan 0.000 0.426 18 V N 5.503 125.412 119.914 -0.008 0.000 2.444 18 V HA 0.503 4.547 4.120 -0.125 0.000 0.294 18 V C -0.272 175.861 176.094 0.066 0.000 1.022 18 V CA -0.469 61.861 62.300 0.050 0.000 0.850 18 V CB 1.850 33.706 31.823 0.056 0.000 0.992 18 V HN 0.511 nan 8.190 nan 0.000 0.426 19 L N 3.536 124.833 121.223 0.123 0.000 2.410 19 L HA 0.577 4.842 4.340 -0.125 0.000 0.270 19 L C -0.854 176.130 176.870 0.190 0.000 0.983 19 L CA -0.573 54.355 54.840 0.145 0.000 0.822 19 L CB 2.325 44.480 42.059 0.160 0.000 1.285 19 L HN 0.545 nan 8.230 nan 0.000 0.409 20 D N 4.127 124.612 120.400 0.143 0.000 2.313 20 D HA 0.396 4.961 4.640 -0.125 0.000 0.239 20 D C -0.703 175.641 176.300 0.073 0.000 1.142 20 D CA 0.032 54.111 54.000 0.131 0.000 0.847 20 D CB 0.806 41.656 40.800 0.084 0.000 1.082 20 D HN 0.295 nan 8.370 nan 0.000 0.480 21 I N 4.383 125.004 120.570 0.085 0.000 2.355 21 I HA 0.211 4.305 4.170 -0.125 0.000 0.288 21 I C 0.154 176.229 176.117 -0.070 0.000 0.999 21 I CA -0.940 60.279 61.300 -0.136 0.000 1.163 21 I CB 1.238 39.076 38.000 -0.269 0.000 1.316 21 I HN 0.018 nan 8.210 nan 0.000 0.454 22 K N 6.828 127.138 120.400 -0.150 0.000 2.263 22 K HA 0.287 4.532 4.320 -0.125 0.000 0.272 22 K C -1.151 175.379 176.600 -0.116 0.000 1.033 22 K CA -0.595 55.647 56.287 -0.076 0.000 0.884 22 K CB 1.729 34.183 32.500 -0.076 0.000 1.107 22 K HN 0.469 nan 8.250 nan 0.000 0.460 23 Y N 1.838 122.027 120.300 -0.184 0.000 2.464 23 Y HA 0.176 4.667 4.550 -0.097 0.000 0.326 23 Y C -0.633 175.188 175.900 -0.131 0.000 0.969 23 Y CA -0.383 57.585 58.100 -0.221 0.000 1.270 23 Y CB 1.130 39.490 38.460 -0.168 0.000 1.103 23 Y HN 0.396 nan 8.280 nan 0.000 0.491 24 T N 7.366 121.731 114.554 -0.314 0.000 2.744 24 T HA 0.418 4.693 4.350 -0.125 0.000 0.291 24 T C -0.553 173.904 174.700 -0.404 0.000 0.957 24 T CA -0.612 61.333 62.100 -0.257 0.000 1.002 24 T CB 0.432 69.190 68.868 -0.183 0.000 0.919 24 T HN 0.617 nan 8.240 nan 0.000 0.468 25 R N 3.892 124.251 120.500 -0.235 0.000 2.810 25 R HA 0.281 4.546 4.340 -0.125 0.000 0.280 25 R C -3.037 173.242 176.300 -0.036 0.000 1.517 25 R CA -1.656 54.338 56.100 -0.176 0.000 1.063 25 R CB 1.016 31.215 30.300 -0.169 0.000 1.275 25 R HN 0.336 nan 8.270 nan 0.000 0.464 26 P HA 0.001 nan 4.420 nan 0.000 0.260 26 P C 0.601 177.908 177.300 0.011 0.000 1.172 26 P CA 1.654 64.748 63.100 -0.010 0.000 0.760 26 P CB 0.765 32.453 31.700 -0.019 0.000 0.773 27 G N 1.274 110.088 108.800 0.023 0.000 2.176 27 G HA2 -0.199 3.686 3.960 -0.125 0.000 0.253 27 G HA3 -0.199 3.686 3.960 -0.125 0.000 0.253 27 G C 0.083 175.010 174.900 0.045 0.000 0.979 27 G CA 0.286 45.404 45.100 0.029 0.000 0.641 27 G HN 0.623 nan 8.290 nan 0.000 0.530 28 D N -0.644 119.800 120.400 0.072 0.000 2.636 28 D HA 0.801 5.366 4.640 -0.125 0.000 0.275 28 D C 0.141 176.533 176.300 0.153 0.000 1.130 28 D CA 0.575 54.638 54.000 0.105 0.000 1.031 28 D CB 1.795 42.677 40.800 0.137 0.000 1.451 28 D HN 0.856 nan 8.370 nan 0.000 0.505 29 S N -0.441 115.348 115.700 0.149 0.000 2.636 29 S HA 0.484 4.879 4.470 -0.125 0.000 0.268 29 S C -1.610 172.913 174.600 -0.128 0.000 1.159 29 S CA -0.857 57.421 58.200 0.130 0.000 0.815 29 S CB 0.776 64.032 63.200 0.095 0.000 1.130 29 S HN 0.379 nan 8.310 nan 0.000 0.471 30 L N 1.265 122.289 121.223 -0.331 0.000 2.397 30 L HA 0.785 5.050 4.340 -0.125 0.000 0.271 30 L C 0.831 177.617 176.870 -0.140 0.000 1.148 30 L CA 0.916 55.426 54.840 -0.549 0.000 0.825 30 L CB 0.910 42.699 42.059 -0.450 0.000 1.117 30 L HN 1.091 nan 8.230 nan 0.000 0.456 31 A N 3.577 126.339 122.820 -0.097 0.000 1.975 31 A HA 0.394 4.639 4.320 -0.125 0.000 0.197 31 A C 0.366 178.018 177.584 0.113 0.000 1.537 31 A CA 0.039 52.099 52.037 0.038 0.000 0.972 31 A CB 0.113 19.117 19.000 0.007 0.000 1.019 31 A HN 0.703 nan 8.150 nan 0.000 0.488 32 E N -0.937 119.239 120.200 -0.040 0.000 2.383 32 E HA 0.588 4.863 4.350 -0.125 0.000 0.275 32 E C -1.938 174.441 176.600 -0.368 0.000 0.918 32 E CA -0.650 55.707 56.400 -0.072 0.000 0.764 32 E CB 2.874 32.540 29.700 -0.057 0.000 1.252 32 E HN 0.055 nan 8.360 nan 0.000 0.449 33 V N 1.559 121.192 119.914 -0.469 0.000 2.760 33 V HA 0.434 4.478 4.120 -0.125 0.000 0.309 33 V C -0.909 175.020 176.094 -0.274 0.000 1.077 33 V CA -0.838 61.065 62.300 -0.663 0.000 0.910 33 V CB 2.123 33.353 31.823 -0.988 0.000 1.008 33 V HN 0.653 nan 8.190 nan 0.000 0.424 34 E N 2.230 122.316 120.200 -0.191 0.000 2.288 34 E HA 0.692 4.967 4.350 -0.125 0.000 0.268 34 E C -1.289 175.450 176.600 0.231 0.000 0.885 34 E CA -0.665 55.773 56.400 0.062 0.000 0.767 34 E CB 3.015 32.776 29.700 0.103 0.000 1.220 34 E HN 0.641 nan 8.360 nan 0.000 0.427 35 L N 1.923 123.247 121.223 0.168 0.000 2.322 35 L HA 0.594 4.858 4.340 -0.125 0.000 0.279 35 L C -0.875 175.941 176.870 -0.090 0.000 1.036 35 L CA -0.529 54.250 54.840 -0.103 0.000 0.807 35 L CB 0.969 42.888 42.059 -0.235 0.000 1.226 35 L HN 0.467 nan 8.230 nan 0.000 0.433 36 R N 3.664 123.934 120.500 -0.384 0.000 2.476 36 R HA 0.387 4.652 4.340 -0.125 0.000 0.305 36 R C -1.007 175.082 176.300 -0.352 0.000 0.965 36 R CA -0.556 55.148 56.100 -0.660 0.000 0.867 36 R CB 1.335 30.674 30.300 -1.602 0.000 1.176 36 R HN 0.730 nan 8.270 nan 0.000 0.447 37 Q N 1.717 121.397 119.800 -0.201 0.000 2.417 37 Q HA 0.005 4.270 4.340 -0.125 0.000 0.241 37 Q C -0.481 175.455 176.000 -0.107 0.000 1.008 37 Q CA -0.243 55.543 55.803 -0.028 0.000 0.901 37 Q CB 0.562 29.319 28.738 0.032 0.000 1.259 37 Q HN 0.524 nan 8.270 nan 0.000 0.489 38 H N -0.084 118.891 119.070 -0.159 0.000 3.070 38 H HA 0.093 4.573 4.556 -0.127 0.000 0.313 38 H C 0.966 176.213 175.328 -0.135 0.000 0.997 38 H CA 1.714 57.661 56.048 -0.169 0.000 1.438 38 H CB 0.061 29.712 29.762 -0.184 0.000 1.455 38 H HN 0.818 nan 8.280 nan 0.000 0.575 39 G N 3.496 111.923 108.800 -0.623 0.000 2.198 39 G HA2 -0.280 3.605 3.960 -0.125 0.000 0.260 39 G HA3 -0.280 3.605 3.960 -0.125 0.000 0.260 39 G C 0.192 174.935 174.900 -0.261 0.000 1.025 39 G CA 0.654 45.480 45.100 -0.457 0.000 0.769 39 G HN 0.883 nan 8.290 nan 0.000 0.507 40 S N -0.796 114.749 115.700 -0.258 0.000 2.566 40 S HA 0.657 5.051 4.470 -0.125 0.000 0.298 40 S C 1.156 175.590 174.600 -0.276 0.000 1.083 40 S CA 0.374 58.443 58.200 -0.219 0.000 0.978 40 S CB 1.574 64.665 63.200 -0.182 0.000 1.073 40 S HN 0.484 nan 8.310 nan 0.000 0.491 41 E N 1.662 121.730 120.200 -0.219 0.000 2.364 41 E HA 0.148 4.423 4.350 -0.125 0.000 0.196 41 E C -0.434 176.020 176.600 -0.243 0.000 0.990 41 E CA 0.228 56.502 56.400 -0.210 0.000 0.886 41 E CB -0.183 29.448 29.700 -0.115 0.000 0.866 41 E HN 0.614 nan 8.360 nan 0.000 0.493 42 E N 0.860 120.930 120.200 -0.217 0.000 2.313 42 E HA 0.174 4.449 4.350 -0.125 0.000 0.276 42 E C -1.340 175.094 176.600 -0.278 0.000 1.031 42 E CA -0.172 56.130 56.400 -0.163 0.000 0.857 42 E CB 0.392 30.051 29.700 -0.069 0.000 1.040 42 E HN 0.139 nan 8.360 nan 0.000 0.408 43 W N 2.268 123.544 121.300 -0.039 0.000 2.388 43 W HA 0.185 4.767 4.660 -0.130 0.000 0.308 43 W C 0.030 176.524 176.519 -0.042 0.000 1.263 43 W CA -0.297 57.019 57.345 -0.048 0.000 1.286 43 W CB 0.642 30.076 29.460 -0.043 0.000 1.294 43 W HN 0.344 nan 8.180 nan 0.000 0.493 44 E N 5.408 125.701 120.200 0.154 0.000 2.073 44 E HA 0.210 4.485 4.350 -0.125 0.000 0.269 44 E C -2.214 174.446 176.600 0.101 0.000 0.917 44 E CA -2.121 54.329 56.400 0.084 0.000 0.757 44 E CB 0.799 30.508 29.700 0.015 0.000 1.111 44 E HN -0.020 nan 8.360 nan 0.000 0.410 45 P HA -0.070 nan 4.420 nan 0.000 0.264 45 P C -0.800 176.563 177.300 0.106 0.000 1.183 45 P CA -0.070 63.084 63.100 0.089 0.000 0.763 45 P CB 0.445 32.194 31.700 0.081 0.000 0.807 46 L N 2.977 124.285 121.223 0.141 0.000 2.375 46 L HA 0.379 4.644 4.340 -0.125 0.000 0.271 46 L C 0.860 177.924 176.870 0.323 0.000 1.107 46 L CA 0.716 55.692 54.840 0.225 0.000 0.806 46 L CB 0.585 42.810 42.059 0.277 0.000 1.146 46 L HN 0.286 nan 8.230 nan 0.000 0.447 47 T N 1.800 116.500 114.554 0.243 0.000 2.823 47 T HA 0.304 4.579 4.350 -0.125 0.000 0.279 47 T C -0.259 174.429 174.700 -0.019 0.000 0.998 47 T CA -0.733 61.441 62.100 0.123 0.000 0.994 47 T CB 1.147 70.040 68.868 0.042 0.000 0.960 47 T HN 0.406 nan 8.240 nan 0.000 0.448 48 K N 3.176 123.378 120.400 -0.330 0.000 2.349 48 K HA 0.171 4.416 4.320 -0.125 0.000 0.288 48 K C -0.410 175.963 176.600 -0.378 0.000 1.058 48 K CA -0.216 55.619 56.287 -0.754 0.000 0.953 48 K CB 0.274 32.102 32.500 -1.121 0.000 0.997 48 K HN 0.295 nan 8.250 nan 0.000 0.477 49 K N 4.105 124.330 120.400 -0.291 0.000 2.521 49 K HA 0.252 4.497 4.320 -0.125 0.000 0.248 49 K C 0.197 176.699 176.600 -0.164 0.000 0.978 49 K CA -0.065 56.121 56.287 -0.168 0.000 0.947 49 K CB 1.420 33.868 32.500 -0.088 0.000 1.165 49 K HN 1.010 nan 8.250 nan 0.000 0.445 50 G N 3.747 112.452 108.800 -0.159 0.000 2.552 50 G HA2 -0.347 3.538 3.960 -0.125 0.000 0.267 50 G HA3 -0.347 3.538 3.960 -0.125 0.000 0.267 50 G C 0.228 175.026 174.900 -0.169 0.000 1.174 50 G CA 0.317 45.341 45.100 -0.127 0.000 0.955 50 G HN 0.637 nan 8.290 nan 0.000 0.546 51 N N 0.634 119.255 118.700 -0.132 0.000 2.200 51 N HA 0.311 4.976 4.740 -0.125 0.000 0.224 51 N C 0.617 176.054 175.510 -0.121 0.000 1.179 51 N CA 1.117 54.089 53.050 -0.130 0.000 0.877 51 N CB 0.527 38.982 38.487 -0.053 0.000 1.072 51 N HN 1.610 nan 8.380 nan 0.000 0.519 52 V N -3.561 116.264 119.914 -0.147 0.000 3.166 52 V HA 0.818 4.863 4.120 -0.125 0.000 0.317 52 V C -1.336 174.676 176.094 -0.138 0.000 1.136 52 V CA -1.047 61.236 62.300 -0.028 0.000 1.035 52 V CB 1.368 33.222 31.823 0.052 0.000 1.110 52 V HN 0.050 nan 8.190 nan 0.000 0.450 53 W N -0.005 121.301 121.300 0.009 0.000 2.702 53 W HA 0.790 5.381 4.660 -0.115 0.000 0.331 53 W C -0.231 176.296 176.519 0.013 0.000 1.049 53 W CA -0.141 57.210 57.345 0.011 0.000 1.230 53 W CB 1.476 30.947 29.460 0.018 0.000 1.408 53 W HN 0.920 nan 8.180 nan 0.000 0.492 54 E N 1.671 122.004 120.200 0.221 0.000 2.340 54 E HA 0.662 4.937 4.350 -0.125 0.000 0.273 54 E C -2.162 174.505 176.600 0.111 0.000 0.891 54 E CA -0.863 55.615 56.400 0.129 0.000 0.757 54 E CB 2.970 32.709 29.700 0.065 0.000 1.231 54 E HN 0.350 nan 8.360 nan 0.000 0.439 55 V N 3.896 123.848 119.914 0.063 0.000 2.686 55 V HA 0.538 4.583 4.120 -0.125 0.000 0.306 55 V C -1.372 174.724 176.094 0.003 0.000 1.065 55 V CA -0.540 61.780 62.300 0.035 0.000 0.894 55 V CB 1.713 33.549 31.823 0.022 0.000 1.004 55 V HN 0.763 nan 8.190 nan 0.000 0.424 56 K N 3.743 124.149 120.400 0.011 0.000 2.267 56 K HA 0.845 5.090 4.320 -0.125 0.000 0.246 56 K C -0.955 175.650 176.600 0.007 0.000 0.954 56 K CA -0.553 55.741 56.287 0.011 0.000 0.824 56 K CB 2.165 34.676 32.500 0.019 0.000 1.167 56 K HN 0.552 nan 8.250 nan 0.000 0.431 57 S N -0.015 115.692 115.700 0.013 0.000 2.548 57 S HA 0.166 4.561 4.470 -0.125 0.000 0.286 57 S C 0.707 175.319 174.600 0.020 0.000 1.098 57 S CA -0.406 57.803 58.200 0.015 0.000 0.930 57 S CB 1.644 64.854 63.200 0.018 0.000 1.070 57 S HN 0.788 nan 8.310 nan 0.000 0.480 58 S N 2.890 118.600 115.700 0.017 0.000 2.428 58 S HA 0.155 4.550 4.470 -0.125 0.000 0.230 58 S C 0.574 175.186 174.600 0.020 0.000 1.014 58 S CA 0.632 58.842 58.200 0.017 0.000 0.957 58 S CB -0.140 63.068 63.200 0.012 0.000 0.784 58 S HN 0.506 nan 8.310 nan 0.000 0.499 59 K N 1.743 122.157 120.400 0.023 0.000 2.185 59 K HA 0.594 4.839 4.320 -0.125 0.000 0.240 59 K C -3.003 173.623 176.600 0.045 0.000 0.983 59 K CA -2.743 53.561 56.287 0.029 0.000 0.873 59 K CB 0.415 32.929 32.500 0.025 0.000 1.118 59 K HN 0.020 nan 8.250 nan 0.000 0.441 60 P HA 0.058 nan 4.420 nan 0.000 0.267 60 P C -0.374 176.993 177.300 0.112 0.000 1.200 60 P CA 0.083 63.230 63.100 0.078 0.000 0.772 60 P CB 0.356 32.093 31.700 0.061 0.000 0.855 61 L N 2.041 123.373 121.223 0.182 0.000 2.371 61 L HA 0.283 4.548 4.340 -0.125 0.000 0.272 61 L C 0.011 177.102 176.870 0.368 0.000 1.124 61 L CA -0.521 54.483 54.840 0.273 0.000 0.816 61 L CB 0.724 42.925 42.059 0.237 0.000 1.129 61 L HN 0.078 nan 8.230 nan 0.000 0.448 62 V N 2.468 122.557 119.914 0.292 0.000 2.384 62 V HA 0.600 4.644 4.120 -0.125 0.000 0.287 62 V C 0.622 176.609 176.094 -0.179 0.000 1.020 62 V CA -0.347 61.993 62.300 0.067 0.000 0.850 62 V CB 1.165 33.013 31.823 0.041 0.000 0.987 62 V HN 0.916 nan 8.190 nan 0.000 0.436 63 G N 5.424 113.830 108.800 -0.656 0.000 2.795 63 G HA2 0.700 4.585 3.960 -0.125 0.000 0.267 63 G HA3 0.700 4.585 3.960 -0.125 0.000 0.267 63 G C -2.930 171.631 174.900 -0.565 0.000 1.362 63 G CA -1.620 42.822 45.100 -1.097 0.000 1.048 63 G HN 0.532 nan 8.290 nan 0.000 0.547 64 P HA 0.294 nan 4.420 nan 0.000 0.272 64 P C -0.963 176.061 177.300 -0.460 0.000 1.230 64 P CA -0.082 62.718 63.100 -0.501 0.000 0.788 64 P CB 0.430 31.993 31.700 -0.229 0.000 0.949 65 F N 0.701 120.578 119.950 -0.122 0.000 2.399 65 F HA 0.347 4.795 4.527 -0.132 0.000 0.334 65 F C 1.095 176.693 175.800 -0.337 0.000 1.097 65 F CA -0.276 57.554 58.000 -0.283 0.000 1.076 65 F CB 0.539 39.312 39.000 -0.379 0.000 1.162 65 F HN 0.120 nan 8.300 nan 0.000 0.495 66 N N 1.924 120.481 118.700 -0.238 0.000 2.472 66 N HA 0.551 5.216 4.740 -0.125 0.000 0.289 66 N C -1.447 173.878 175.510 -0.309 0.000 1.156 66 N CA -0.392 52.597 53.050 -0.103 0.000 0.940 66 N CB 1.809 40.316 38.487 0.032 0.000 1.200 66 N HN 0.320 nan 8.380 nan 0.000 0.511 67 F N -0.176 120.045 119.950 0.451 0.000 2.578 67 F HA 0.453 4.912 4.527 -0.114 0.000 0.311 67 F C 0.345 176.323 175.800 0.296 0.000 1.094 67 F CA -0.935 57.304 58.000 0.398 0.000 0.923 67 F CB 2.175 41.374 39.000 0.333 0.000 1.230 67 F HN 0.223 nan 8.300 nan 0.000 0.450 68 R N 2.233 122.734 120.500 0.000 0.000 2.621 68 R HA 0.738 5.002 4.340 -0.125 0.000 0.292 68 R C -2.167 173.927 176.300 -0.343 0.000 0.969 68 R CA -0.425 55.481 56.100 -0.324 0.000 0.887 68 R CB 1.321 30.954 30.300 -1.112 0.000 1.180 68 R HN 0.586 nan 8.270 nan 0.000 0.450 69 F N 2.945 122.863 119.950 -0.053 0.000 2.546 69 F HA 0.541 5.017 4.527 -0.085 0.000 0.320 69 F C -0.206 175.541 175.800 -0.089 0.000 1.076 69 F CA -1.016 56.962 58.000 -0.037 0.000 0.928 69 F CB 2.363 41.452 39.000 0.149 0.000 1.189 69 F HN 0.369 nan 8.300 nan 0.000 0.465 70 M N 2.808 122.428 119.600 0.034 0.000 2.197 70 M HA 0.411 4.816 4.480 -0.125 0.000 0.301 70 M C -0.595 175.687 176.300 -0.030 0.000 0.987 70 M CA -0.696 54.604 55.300 -0.000 0.000 0.921 70 M CB 1.422 33.995 32.600 -0.044 0.000 1.569 70 M HN 0.513 nan 8.290 nan 0.000 0.431 71 S N 3.822 119.523 115.700 0.001 0.000 2.632 71 S HA 0.422 4.816 4.470 -0.125 0.000 0.267 71 S C 0.656 175.248 174.600 -0.013 0.000 1.276 71 S CA -0.552 57.622 58.200 -0.044 0.000 0.998 71 S CB 0.968 64.231 63.200 0.105 0.000 0.953 71 S HN 0.819 nan 8.310 nan 0.000 0.547 72 K N 1.093 121.486 120.400 -0.012 0.000 2.152 72 K HA -0.066 4.179 4.320 -0.125 0.000 0.206 72 K C 2.047 178.659 176.600 0.019 0.000 1.048 72 K CA 1.249 57.541 56.287 0.008 0.000 0.933 72 K CB -0.815 31.694 32.500 0.014 0.000 0.721 72 K HN 0.830 nan 8.250 nan 0.000 0.447 73 G N 0.398 109.218 108.800 0.034 0.000 2.559 73 G HA2 -0.020 3.865 3.960 -0.125 0.000 0.216 73 G HA3 -0.020 3.865 3.960 -0.125 0.000 0.216 73 G C 0.961 175.878 174.900 0.027 0.000 1.126 73 G CA 0.677 45.797 45.100 0.034 0.000 0.778 73 G HN 0.443 nan 8.290 nan 0.000 0.543 74 G N -1.124 107.690 108.800 0.025 0.000 2.159 74 G HA2 -0.232 3.652 3.960 -0.125 0.000 0.227 74 G HA3 -0.232 3.652 3.960 -0.125 0.000 0.227 74 G C 0.353 175.264 174.900 0.019 0.000 0.986 74 G CA 0.133 45.242 45.100 0.015 0.000 0.651 74 G HN 0.224 nan 8.290 nan 0.000 0.523 75 M N 0.216 119.841 119.600 0.041 0.000 2.146 75 M HA 0.613 5.018 4.480 -0.125 0.000 0.357 75 M C 0.425 176.763 176.300 0.064 0.000 1.261 75 M CA -0.504 54.826 55.300 0.050 0.000 1.106 75 M CB 1.222 33.868 32.600 0.077 0.000 1.612 75 M HN 0.244 nan 8.290 nan 0.000 0.470 76 R N 2.831 123.346 120.500 0.024 0.000 2.494 76 R HA 0.550 4.814 4.340 -0.125 0.000 0.305 76 R C -1.492 174.790 176.300 -0.030 0.000 0.959 76 R CA -0.300 55.802 56.100 0.003 0.000 0.864 76 R CB 0.990 31.260 30.300 -0.049 0.000 1.159 76 R HN 0.716 nan 8.270 nan 0.000 0.446 77 N N 1.076 119.762 118.700 -0.023 0.000 2.265 77 N HA 0.593 5.258 4.740 -0.125 0.000 0.300 77 N C -1.718 173.624 175.510 -0.280 0.000 1.148 77 N CA -0.771 52.140 53.050 -0.231 0.000 0.772 77 N CB 2.543 40.798 38.487 -0.387 0.000 1.434 77 N HN 0.153 nan 8.380 nan 0.000 0.481 78 V N 1.796 121.446 119.914 -0.439 0.000 2.531 78 V HA 0.539 4.584 4.120 -0.125 0.000 0.301 78 V C -1.395 174.531 176.094 -0.280 0.000 1.034 78 V CA -0.592 61.574 62.300 -0.224 0.000 0.865 78 V CB 0.766 32.545 31.823 -0.074 0.000 0.995 78 V HN 0.532 nan 8.190 nan 0.000 0.424 79 F N 1.929 122.074 119.950 0.324 0.000 2.493 79 F HA 0.565 5.070 4.527 -0.036 0.000 0.329 79 F C 0.123 176.094 175.800 0.286 0.000 1.126 79 F CA -0.784 57.394 58.000 0.297 0.000 0.937 79 F CB 1.668 40.892 39.000 0.374 0.000 1.146 79 F HN 0.442 nan 8.300 nan 0.000 0.442 80 D N 2.275 122.899 120.400 0.373 0.000 2.181 80 D HA 0.366 4.931 4.640 -0.125 0.000 0.248 80 D C -0.411 176.009 176.300 0.200 0.000 1.020 80 D CA -0.189 53.960 54.000 0.249 0.000 0.891 80 D CB 0.744 41.649 40.800 0.175 0.000 1.187 80 D HN 0.409 nan 8.370 nan 0.000 0.443 81 E N 0.373 120.651 120.200 0.130 0.000 2.389 81 E HA -0.164 4.111 4.350 -0.125 0.000 0.243 81 E C 0.763 177.418 176.600 0.092 0.000 1.154 81 E CA 0.122 56.569 56.400 0.077 0.000 0.723 81 E CB -1.721 28.023 29.700 0.072 0.000 1.261 81 E HN 0.257 nan 8.360 nan 0.000 0.390 82 V N -0.652 119.342 119.914 0.134 0.000 2.407 82 V HA -0.026 4.019 4.120 -0.125 0.000 0.245 82 V C 1.388 177.484 176.094 0.003 0.000 1.041 82 V CA 1.572 63.933 62.300 0.101 0.000 1.040 82 V CB 0.071 31.927 31.823 0.055 0.000 0.671 82 V HN 0.279 nan 8.190 nan 0.000 0.455 83 I N 1.371 121.925 120.570 -0.026 0.000 2.499 83 I HA 0.377 4.472 4.170 -0.125 0.000 0.288 83 I C -2.719 173.338 176.117 -0.101 0.000 1.048 83 I CA -2.094 59.049 61.300 -0.262 0.000 1.062 83 I CB 2.624 40.431 38.000 -0.321 0.000 1.238 83 I HN 0.029 nan 8.210 nan 0.000 0.426 84 P HA 0.158 nan 4.420 nan 0.000 0.274 84 P C 0.607 177.882 177.300 -0.042 0.000 1.237 84 P CA -0.201 62.844 63.100 -0.093 0.000 0.793 84 P CB 0.678 32.386 31.700 0.013 0.000 0.977 85 T N 0.689 115.121 114.554 -0.204 0.000 2.665 85 T HA -0.175 4.100 4.350 -0.125 0.000 0.268 85 T C 1.228 175.992 174.700 0.107 0.000 1.035 85 T CA 2.055 64.121 62.100 -0.057 0.000 1.151 85 T CB -0.711 68.077 68.868 -0.133 0.000 0.862 85 T HN 0.588 nan 8.240 nan 0.000 0.438 86 A N 2.381 125.200 122.820 -0.001 0.000 3.091 86 A HA 0.499 4.744 4.320 -0.125 0.000 0.264 86 A C 0.204 177.793 177.584 0.008 0.000 1.673 86 A CA -0.743 51.242 52.037 -0.087 0.000 1.362 86 A CB -1.383 17.586 19.000 -0.051 0.000 1.137 86 A HN 0.479 nan 8.150 nan 0.000 0.617 87 F N 0.579 120.600 119.950 0.118 0.000 2.399 87 F HA 0.646 5.100 4.527 -0.123 0.000 0.313 87 F C 0.650 176.570 175.800 0.199 0.000 1.202 87 F CA -0.670 57.433 58.000 0.171 0.000 1.192 87 F CB 0.530 39.602 39.000 0.119 0.000 1.256 87 F HN 0.228 nan 8.300 nan 0.000 0.558 88 S N 1.610 117.625 115.700 0.524 0.000 2.500 88 S HA 0.577 4.971 4.470 -0.125 0.000 0.301 88 S C -0.686 174.126 174.600 0.353 0.000 1.092 88 S CA -0.973 57.429 58.200 0.336 0.000 1.030 88 S CB 1.180 64.488 63.200 0.180 0.000 1.031 88 S HN 0.558 nan 8.310 nan 0.000 0.483 89 I N 2.473 123.209 120.570 0.277 0.000 2.775 89 I HA 0.238 4.332 4.170 -0.125 0.000 0.290 89 I C 1.746 177.961 176.117 0.163 0.000 1.203 89 I CA 1.695 63.134 61.300 0.232 0.000 1.433 89 I CB -0.565 37.534 38.000 0.165 0.000 1.354 89 I HN 1.255 nan 8.210 nan 0.000 0.579 90 G N 5.073 113.961 108.800 0.145 0.000 2.179 90 G HA2 -0.306 3.579 3.960 -0.125 0.000 0.260 90 G HA3 -0.306 3.579 3.960 -0.125 0.000 0.260 90 G C 0.581 175.518 174.900 0.062 0.000 0.977 90 G CA 0.422 45.577 45.100 0.092 0.000 0.641 90 G HN 0.625 nan 8.290 nan 0.000 0.533 91 K N 0.980 121.424 120.400 0.072 0.000 2.185 91 K HA 0.547 4.791 4.320 -0.125 0.000 0.271 91 K C 0.009 176.509 176.600 -0.167 0.000 1.013 91 K CA 0.024 56.258 56.287 -0.089 0.000 0.943 91 K CB 0.483 32.885 32.500 -0.164 0.000 0.998 91 K HN 0.070 nan 8.250 nan 0.000 0.468 92 T N 2.873 117.267 114.554 -0.267 0.000 2.902 92 T HA 0.397 4.672 4.350 -0.125 0.000 0.283 92 T C -1.304 173.190 174.700 -0.343 0.000 1.009 92 T CA -0.293 61.711 62.100 -0.160 0.000 1.051 92 T CB 0.399 69.227 68.868 -0.067 0.000 0.999 92 T HN 0.377 nan 8.240 nan 0.000 0.474 93 Y N 0.984 121.346 120.300 0.103 0.000 2.492 93 Y HA 0.594 5.060 4.550 -0.140 0.000 0.346 93 Y C -0.018 175.971 175.900 0.150 0.000 0.997 93 Y CA -1.085 57.078 58.100 0.106 0.000 1.025 93 Y CB 2.140 40.654 38.460 0.089 0.000 1.263 93 Y HN 0.474 nan 8.280 nan 0.000 0.454 94 K N 3.779 124.321 120.400 0.236 0.000 2.513 94 K HA 0.665 4.910 4.320 -0.125 0.000 0.251 94 K C -3.049 173.601 176.600 0.082 0.000 0.939 94 K CA -1.652 54.706 56.287 0.119 0.000 0.793 94 K CB 1.826 34.342 32.500 0.027 0.000 1.241 94 K HN 0.360 nan 8.250 nan 0.000 0.431 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.120 63.100 0.034 0.000 0.800 95 P CB 0.000 31.593 31.700 -0.177 0.000 0.726