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 1fkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.623 174.900 -0.461 0.000 0.946 1 G CA 0.000 44.556 45.100 -0.906 0.000 0.502 2 V N 0.236 119.968 119.914 -0.304 0.000 2.841 2 V HA 0.774 4.892 4.120 -0.004 0.000 0.310 2 V C -1.437 174.610 176.094 -0.078 0.000 1.090 2 V CA -0.527 61.702 62.300 -0.119 0.000 0.930 2 V CB 1.936 33.720 31.823 -0.065 0.000 1.014 2 V HN 1.035 nan 8.190 nan 0.000 0.425 3 Q N 4.218 123.996 119.800 -0.036 0.000 2.316 3 Q HA 0.690 5.028 4.340 -0.004 0.000 0.264 3 Q C -1.753 174.240 176.000 -0.011 0.000 0.987 3 Q CA -0.360 55.429 55.803 -0.023 0.000 0.852 3 Q CB 2.088 30.819 28.738 -0.011 0.000 1.287 3 Q HN 0.636 nan 8.270 nan 0.000 0.448 4 V N 4.453 124.360 119.914 -0.011 0.000 2.417 4 V HA 0.473 4.591 4.120 -0.004 0.000 0.291 4 V C -0.701 175.394 176.094 0.001 0.000 1.024 4 V CA -0.617 61.679 62.300 -0.008 0.000 0.861 4 V CB 1.639 33.457 31.823 -0.007 0.000 0.985 4 V HN 0.848 nan 8.190 nan 0.000 0.436 5 E N 2.427 122.630 120.200 0.004 0.000 2.191 5 E HA 0.410 4.757 4.350 -0.004 0.000 0.263 5 E C -0.829 175.776 176.600 0.007 0.000 0.881 5 E CA -0.603 55.802 56.400 0.008 0.000 0.757 5 E CB 1.966 31.671 29.700 0.010 0.000 1.147 5 E HN 0.595 nan 8.360 nan 0.000 0.414 6 T N 3.393 117.952 114.554 0.009 0.000 2.794 6 T HA 0.198 4.546 4.350 -0.004 0.000 0.296 6 T C 1.201 175.905 174.700 0.007 0.000 0.949 6 T CA -0.001 62.104 62.100 0.007 0.000 1.101 6 T CB 0.507 69.382 68.868 0.010 0.000 0.905 6 T HN 0.400 nan 8.240 nan 0.000 0.516 7 I N 1.415 121.988 120.570 0.006 0.000 2.556 7 I HA 0.069 4.237 4.170 -0.004 0.000 0.251 7 I C 0.850 176.969 176.117 0.003 0.000 1.105 7 I CA 0.481 61.785 61.300 0.006 0.000 1.436 7 I CB 0.345 38.349 38.000 0.008 0.000 1.139 7 I HN 0.426 nan 8.210 nan 0.000 0.438 8 S N 1.507 117.208 115.700 0.002 0.000 2.538 8 S HA 0.436 4.904 4.470 -0.004 0.000 0.288 8 S C -2.540 172.057 174.600 -0.006 0.000 1.108 8 S CA -1.087 57.112 58.200 -0.001 0.000 0.971 8 S CB 1.958 65.158 63.200 -0.001 0.000 1.041 8 S HN -0.094 nan 8.310 nan 0.000 0.483 9 P HA 0.275 nan 4.420 nan 0.000 0.272 9 P C 0.277 177.558 177.300 -0.032 0.000 1.223 9 P CA -0.091 63.001 63.100 -0.014 0.000 0.784 9 P CB 0.365 32.060 31.700 -0.007 0.000 0.923 10 G N 0.963 109.730 108.800 -0.055 0.000 2.531 10 G HA2 0.198 4.156 3.960 -0.004 0.000 0.281 10 G HA3 0.198 4.156 3.960 -0.004 0.000 0.281 10 G C 0.506 175.348 174.900 -0.097 0.000 1.382 10 G CA -0.334 44.707 45.100 -0.098 0.000 1.045 10 G HN 0.506 nan 8.290 nan 0.000 0.533 11 D N -2.004 118.317 120.400 -0.132 0.000 2.348 11 D HA 0.098 4.735 4.640 -0.004 0.000 0.216 11 D C 1.733 177.980 176.300 -0.088 0.000 0.970 11 D CA 1.042 54.983 54.000 -0.098 0.000 0.889 11 D CB -0.449 40.294 40.800 -0.095 0.000 0.912 11 D HN 1.148 nan 8.370 nan 0.000 0.524 12 G N 1.303 110.022 108.800 -0.135 0.000 2.175 12 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.265 12 G HA3 -0.408 3.550 3.960 -0.004 0.000 0.265 12 G C 1.065 176.014 174.900 0.081 0.000 0.979 12 G CA 0.880 45.975 45.100 -0.008 0.000 0.663 12 G HN 0.684 nan 8.290 nan 0.000 0.533 13 R N -2.361 118.107 120.500 -0.054 0.000 2.635 13 R HA 0.258 4.596 4.340 -0.004 0.000 0.241 13 R C 0.097 176.425 176.300 0.047 0.000 0.941 13 R CA 0.687 56.837 56.100 0.083 0.000 1.014 13 R CB 0.119 30.447 30.300 0.047 0.000 1.517 13 R HN 0.213 nan 8.270 nan 0.000 0.594 14 T N 2.013 116.459 114.554 -0.180 0.000 2.853 14 T HA 0.464 4.811 4.350 -0.004 0.000 0.317 14 T C -1.223 173.301 174.700 -0.293 0.000 1.059 14 T CA -0.331 61.694 62.100 -0.124 0.000 0.954 14 T CB 0.277 69.076 68.868 -0.115 0.000 0.994 14 T HN -0.015 nan 8.240 nan 0.000 0.479 15 F N 3.219 123.160 119.950 -0.016 0.000 2.458 15 F HA 0.479 5.004 4.527 -0.003 0.000 0.330 15 F C -2.017 173.769 175.800 -0.023 0.000 1.082 15 F CA -2.816 55.175 58.000 -0.016 0.000 0.995 15 F CB 0.859 39.853 39.000 -0.011 0.000 1.170 15 F HN 0.277 nan 8.300 nan 0.000 0.478 16 P HA 0.115 nan 4.420 nan 0.000 0.268 16 P C -1.175 176.160 177.300 0.058 0.000 1.204 16 P CA -0.158 62.969 63.100 0.046 0.000 0.768 16 P CB 0.475 32.188 31.700 0.022 0.000 0.842 17 K N 2.702 123.113 120.400 0.018 0.000 2.203 17 K HA 0.395 4.713 4.320 -0.004 0.000 0.251 17 K C 0.156 176.752 176.600 -0.006 0.000 0.944 17 K CA -0.867 55.429 56.287 0.015 0.000 0.829 17 K CB 1.646 34.153 32.500 0.011 0.000 1.125 17 K HN 0.313 nan 8.250 nan 0.000 0.430 18 R N 0.370 120.872 120.500 0.004 0.000 2.585 18 R HA 0.003 4.341 4.340 -0.004 0.000 0.275 18 R C 0.870 177.160 176.300 -0.017 0.000 1.018 18 R CA 1.275 57.375 56.100 -0.001 0.000 1.072 18 R CB 0.018 30.325 30.300 0.011 0.000 0.953 18 R HN 1.043 nan 8.270 nan 0.000 0.419 19 G N 1.474 110.255 108.800 -0.031 0.000 2.176 19 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.232 19 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.232 19 G C 0.059 174.924 174.900 -0.058 0.000 0.986 19 G CA -0.282 44.796 45.100 -0.037 0.000 0.643 19 G HN 0.560 nan 8.290 nan 0.000 0.522 20 Q N 0.192 119.944 119.800 -0.080 0.000 2.215 20 Q HA 0.609 4.946 4.340 -0.004 0.000 0.256 20 Q C -0.532 175.366 176.000 -0.170 0.000 0.972 20 Q CA -0.321 55.421 55.803 -0.101 0.000 0.889 20 Q CB 1.391 30.076 28.738 -0.089 0.000 1.281 20 Q HN 0.147 nan 8.270 nan 0.000 0.456 21 T N 1.178 115.628 114.554 -0.173 0.000 2.744 21 T HA 0.258 4.606 4.350 -0.004 0.000 0.291 21 T C -0.549 173.976 174.700 -0.290 0.000 0.957 21 T CA -0.381 61.574 62.100 -0.241 0.000 1.002 21 T CB 0.049 68.813 68.868 -0.172 0.000 0.919 21 T HN 0.529 nan 8.240 nan 0.000 0.468 22 C N 4.170 123.172 119.300 -0.497 0.000 2.369 22 C HA 0.569 5.027 4.460 -0.004 0.000 0.358 22 C C 0.491 175.324 174.990 -0.261 0.000 1.274 22 C CA -0.883 57.878 59.018 -0.428 0.000 1.935 22 C CB -0.217 27.098 27.740 -0.707 0.000 2.431 22 C HN 0.627 nan 8.230 nan 0.000 0.545 23 V N 5.332 125.182 119.914 -0.107 0.000 2.384 23 V HA 0.673 4.791 4.120 -0.004 0.000 0.287 23 V C 0.071 176.195 176.094 0.049 0.000 1.020 23 V CA -0.158 62.117 62.300 -0.042 0.000 0.850 23 V CB 1.213 32.999 31.823 -0.061 0.000 0.987 23 V HN 0.814 nan 8.190 nan 0.000 0.436 24 V N 1.629 121.631 119.914 0.147 0.000 3.130 24 V HA 0.694 4.812 4.120 -0.004 0.000 0.310 24 V C -1.096 175.114 176.094 0.193 0.000 1.158 24 V CA -0.739 61.697 62.300 0.227 0.000 1.029 24 V CB 2.561 34.644 31.823 0.432 0.000 1.057 24 V HN 0.766 nan 8.190 nan 0.000 0.436 25 H N 1.857 121.096 119.070 0.283 0.000 2.469 25 H HA 0.726 5.281 4.556 -0.001 0.000 0.342 25 H C -1.298 174.222 175.328 0.321 0.000 1.115 25 H CA 0.075 56.264 56.048 0.236 0.000 1.204 25 H CB 1.770 31.597 29.762 0.108 0.000 1.492 25 H HN 0.922 nan 8.280 nan 0.000 0.499 26 Y N -0.690 119.846 120.300 0.394 0.000 2.588 26 Y HA 0.602 5.151 4.550 -0.002 0.000 0.343 26 Y C -1.181 174.859 175.900 0.234 0.000 1.065 26 Y CA -0.952 57.355 58.100 0.344 0.000 1.038 26 Y CB 1.276 40.066 38.460 0.550 0.000 1.297 26 Y HN 0.324 nan 8.280 nan 0.000 0.467 27 T N 2.018 116.754 114.554 0.303 0.000 2.879 27 T HA 0.637 4.985 4.350 -0.004 0.000 0.290 27 T C -0.294 174.449 174.700 0.071 0.000 0.993 27 T CA -0.505 61.633 62.100 0.064 0.000 0.975 27 T CB 1.272 70.114 68.868 -0.044 0.000 0.981 27 T HN 1.115 nan 8.240 nan 0.000 0.439 28 G N 2.772 111.408 108.800 -0.274 0.000 2.356 28 G HA2 0.725 4.683 3.960 -0.004 0.000 0.322 28 G HA3 0.725 4.683 3.960 -0.004 0.000 0.322 28 G C -0.840 173.286 174.900 -1.290 0.000 1.125 28 G CA -0.581 43.877 45.100 -1.069 0.000 0.885 28 G HN 0.598 nan 8.290 nan 0.000 0.467 29 M N 1.087 120.251 119.600 -0.727 0.000 2.575 29 M HA 0.403 4.880 4.480 -0.004 0.000 0.284 29 M C -0.304 176.069 176.300 0.120 0.000 1.253 29 M CA -0.654 54.508 55.300 -0.230 0.000 0.861 29 M CB 2.457 34.969 32.600 -0.146 0.000 1.733 29 M HN 0.220 nan 8.290 nan 0.000 0.462 30 L N 0.854 122.187 121.223 0.184 0.000 2.479 30 L HA 0.197 4.534 4.340 -0.004 0.000 0.248 30 L C 1.409 178.321 176.870 0.070 0.000 1.205 30 L CA -0.414 54.509 54.840 0.138 0.000 0.817 30 L CB 0.282 42.410 42.059 0.114 0.000 1.162 30 L HN 0.757 nan 8.230 nan 0.000 0.486 31 E N 0.868 121.105 120.200 0.061 0.000 2.265 31 E HA -0.178 4.170 4.350 -0.004 0.000 0.196 31 E C 0.953 177.573 176.600 0.032 0.000 0.996 31 E CA 0.931 57.357 56.400 0.044 0.000 0.832 31 E CB -0.080 29.647 29.700 0.044 0.000 0.756 31 E HN 0.620 nan 8.360 nan 0.000 0.491 32 D N -1.438 118.982 120.400 0.033 0.000 2.328 32 D HA 0.061 4.699 4.640 -0.004 0.000 0.221 32 D C 1.269 177.579 176.300 0.018 0.000 1.072 32 D CA 0.684 54.698 54.000 0.024 0.000 0.850 32 D CB 0.148 40.963 40.800 0.024 0.000 0.922 32 D HN 0.137 nan 8.370 nan 0.000 0.516 33 G N 0.381 109.190 108.800 0.016 0.000 2.175 33 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.244 33 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.244 33 G C 0.157 175.056 174.900 -0.003 0.000 0.982 33 G CA -0.090 45.010 45.100 -0.000 0.000 0.641 33 G HN 0.404 nan 8.290 nan 0.000 0.527 34 K N 1.146 121.559 120.400 0.021 0.000 2.436 34 K HA 0.196 4.514 4.320 -0.004 0.000 0.282 34 K C 0.596 177.213 176.600 0.029 0.000 1.044 34 K CA 0.077 56.383 56.287 0.031 0.000 1.028 34 K CB 0.749 33.282 32.500 0.054 0.000 0.919 34 K HN 0.353 nan 8.250 nan 0.000 0.474 35 K N 3.560 123.948 120.400 -0.021 0.000 2.276 35 K HA 0.051 4.368 4.320 -0.004 0.000 0.283 35 K C 0.296 176.882 176.600 -0.023 0.000 1.044 35 K CA -0.212 56.009 56.287 -0.110 0.000 0.944 35 K CB 0.385 32.814 32.500 -0.120 0.000 1.012 35 K HN 0.526 nan 8.250 nan 0.000 0.472 36 F N 0.625 120.558 119.950 -0.028 0.000 2.712 36 F HA 0.437 4.962 4.527 -0.003 0.000 0.297 36 F C -0.205 175.596 175.800 0.002 0.000 1.114 36 F CA -0.664 57.325 58.000 -0.018 0.000 1.305 36 F CB 0.491 39.475 39.000 -0.027 0.000 1.086 36 F HN 0.423 nan 8.300 nan 0.000 0.599 37 D N -0.438 119.789 120.400 -0.288 0.000 2.683 37 D HA 0.451 5.089 4.640 -0.004 0.000 0.246 37 D C -1.659 174.529 176.300 -0.186 0.000 1.238 37 D CA -0.249 53.701 54.000 -0.083 0.000 0.759 37 D CB 2.217 43.112 40.800 0.159 0.000 1.349 37 D HN 0.035 nan 8.370 nan 0.000 0.426 38 S N 0.139 115.709 115.700 -0.217 0.000 2.563 38 S HA 0.397 4.865 4.470 -0.004 0.000 0.279 38 S C 0.561 174.908 174.600 -0.422 0.000 1.155 38 S CA 0.165 58.135 58.200 -0.383 0.000 0.928 38 S CB 0.931 63.999 63.200 -0.221 0.000 1.107 38 S HN 0.481 nan 8.310 nan 0.000 0.462 39 S N 4.504 119.821 115.700 -0.639 0.000 2.436 39 S HA -0.009 4.458 4.470 -0.004 0.000 0.228 39 S C 1.643 176.242 174.600 -0.003 0.000 1.014 39 S CA 0.198 58.269 58.200 -0.215 0.000 0.950 39 S CB -0.323 62.870 63.200 -0.012 0.000 0.784 39 S HN 0.766 nan 8.310 nan 0.000 0.504 40 R N 1.539 121.956 120.500 -0.138 0.000 2.096 40 R HA -0.054 4.283 4.340 -0.004 0.000 0.235 40 R C 1.596 177.809 176.300 -0.144 0.000 1.127 40 R CA 1.587 57.522 56.100 -0.275 0.000 0.968 40 R CB -0.514 29.605 30.300 -0.301 0.000 0.861 40 R HN 0.399 nan 8.270 nan 0.000 0.440 41 D N 0.267 120.600 120.400 -0.112 0.000 2.178 41 D HA -0.119 4.518 4.640 -0.004 0.000 0.201 41 D C 1.636 177.915 176.300 -0.035 0.000 0.980 41 D CA 1.139 55.097 54.000 -0.070 0.000 0.842 41 D CB -0.039 40.720 40.800 -0.068 0.000 0.948 41 D HN 0.209 nan 8.370 nan 0.000 0.472 42 R N -0.073 120.418 120.500 -0.015 0.000 2.297 42 R HA 0.091 4.428 4.340 -0.004 0.000 0.197 42 R C 0.034 176.363 176.300 0.048 0.000 0.943 42 R CA 0.060 56.173 56.100 0.021 0.000 1.038 42 R CB -0.022 30.300 30.300 0.037 0.000 0.957 42 R HN 0.123 nan 8.270 nan 0.000 0.484 43 N N 0.595 119.328 118.700 0.055 0.000 2.741 43 N HA -0.214 4.524 4.740 -0.004 0.000 0.250 43 N C -0.767 174.842 175.510 0.165 0.000 1.115 43 N CA 1.011 54.114 53.050 0.088 0.000 0.724 43 N CB -0.598 37.915 38.487 0.043 0.000 1.090 43 N HN 0.163 nan 8.380 nan 0.000 0.558 44 K N 0.297 120.835 120.400 0.231 0.000 2.565 44 K HA 0.324 4.642 4.320 -0.004 0.000 0.249 44 K C -2.750 173.921 176.600 0.119 0.000 0.958 44 K CA -1.932 54.453 56.287 0.162 0.000 0.806 44 K CB 2.027 34.596 32.500 0.114 0.000 1.194 44 K HN -0.192 nan 8.250 nan 0.000 0.434 45 P HA 0.052 nan 4.420 nan 0.000 0.272 45 P C -0.910 176.445 177.300 0.091 0.000 1.240 45 P CA -0.350 62.574 63.100 -0.293 0.000 0.791 45 P CB 0.461 31.932 31.700 -0.381 0.000 0.978 46 F N 1.666 121.660 119.950 0.074 0.000 2.421 46 F HA 0.452 4.977 4.527 -0.004 0.000 0.337 46 F C -0.185 175.753 175.800 0.231 0.000 1.105 46 F CA -0.610 57.514 58.000 0.206 0.000 1.049 46 F CB 1.273 40.500 39.000 0.379 0.000 1.139 46 F HN 0.125 nan 8.300 nan 0.000 0.479 47 K N 7.056 127.106 120.400 -0.583 0.000 2.324 47 K HA 0.612 4.930 4.320 -0.004 0.000 0.253 47 K C -1.580 174.681 176.600 -0.565 0.000 0.932 47 K CA -0.692 55.334 56.287 -0.434 0.000 0.799 47 K CB 2.463 34.833 32.500 -0.216 0.000 1.154 47 K HN 0.615 nan 8.250 nan 0.000 0.425 48 F N -0.828 118.808 119.950 -0.524 0.000 2.713 48 F HA 0.584 5.108 4.527 -0.004 0.000 0.311 48 F C -1.643 174.072 175.800 -0.141 0.000 1.141 48 F CA -1.351 56.449 58.000 -0.335 0.000 0.939 48 F CB 1.220 40.019 39.000 -0.336 0.000 1.325 48 F HN 0.276 nan 8.300 nan 0.000 0.453 49 M N 3.062 122.563 119.600 -0.165 0.000 2.465 49 M HA 0.503 4.981 4.480 -0.004 0.000 0.316 49 M C -0.946 175.355 176.300 0.001 0.000 1.121 49 M CA -0.847 54.330 55.300 -0.205 0.000 0.934 49 M CB 2.275 34.819 32.600 -0.093 0.000 1.692 49 M HN 0.575 nan 8.290 nan 0.000 0.444 50 L N 1.315 122.511 121.223 -0.045 0.000 2.452 50 L HA 0.333 4.670 4.340 -0.004 0.000 0.267 50 L C 1.237 178.147 176.870 0.067 0.000 1.188 50 L CA 0.532 55.426 54.840 0.091 0.000 0.821 50 L CB 0.668 42.762 42.059 0.059 0.000 1.102 50 L HN 1.100 nan 8.230 nan 0.000 0.470 51 G N 1.723 110.574 108.800 0.085 0.000 2.143 51 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.249 51 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.249 51 G C 0.577 175.504 174.900 0.046 0.000 0.981 51 G CA 0.255 45.388 45.100 0.055 0.000 0.665 51 G HN 0.704 nan 8.290 nan 0.000 0.528 52 K N -0.286 120.150 120.400 0.060 0.000 2.592 52 K HA 0.317 4.634 4.320 -0.004 0.000 0.203 52 K C 0.979 177.607 176.600 0.047 0.000 1.070 52 K CA -0.033 56.282 56.287 0.046 0.000 1.062 52 K CB 0.516 33.044 32.500 0.045 0.000 0.814 52 K HN 0.417 nan 8.250 nan 0.000 0.502 53 Q N 0.386 120.214 119.800 0.048 0.000 2.457 53 Q HA -0.245 4.092 4.340 -0.004 0.000 0.283 53 Q C 0.151 176.171 176.000 0.034 0.000 1.234 53 Q CA 0.773 56.594 55.803 0.029 0.000 0.877 53 Q CB -1.194 27.550 28.738 0.011 0.000 1.250 53 Q HN 0.415 nan 8.270 nan 0.000 0.481 54 E N -0.544 119.699 120.200 0.072 0.000 2.385 54 E HA 0.028 4.375 4.350 -0.004 0.000 0.194 54 E C 0.636 177.251 176.600 0.025 0.000 1.013 54 E CA 0.960 57.411 56.400 0.085 0.000 0.866 54 E CB 0.609 30.410 29.700 0.169 0.000 0.832 54 E HN 0.378 nan 8.360 nan 0.000 0.500 55 V N -1.440 118.457 119.914 -0.027 0.000 3.159 55 V HA 0.404 4.522 4.120 -0.004 0.000 0.308 55 V C 0.017 176.006 176.094 -0.176 0.000 1.190 55 V CA -1.566 60.606 62.300 -0.214 0.000 1.037 55 V CB 1.404 33.003 31.823 -0.373 0.000 1.060 55 V HN 0.087 nan 8.190 nan 0.000 0.437 56 I N -1.061 119.333 120.570 -0.293 0.000 2.892 56 I HA 0.407 4.574 4.170 -0.004 0.000 0.287 56 I C 1.647 177.723 176.117 -0.068 0.000 1.205 56 I CA -0.241 60.923 61.300 -0.227 0.000 1.409 56 I CB 0.207 37.991 38.000 -0.360 0.000 1.367 56 I HN 0.791 nan 8.210 nan 0.000 0.597 57 R N 4.162 124.627 120.500 -0.058 0.000 2.117 57 R HA -0.099 4.238 4.340 -0.004 0.000 0.243 57 R C 2.070 178.509 176.300 0.231 0.000 1.143 57 R CA 1.997 58.124 56.100 0.045 0.000 0.968 57 R CB -1.069 29.146 30.300 -0.141 0.000 0.863 57 R HN 0.997 nan 8.270 nan 0.000 0.444 58 G N -1.338 107.628 108.800 0.277 0.000 2.432 58 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.219 58 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.219 58 G C 0.876 175.897 174.900 0.201 0.000 1.135 58 G CA 0.756 46.027 45.100 0.285 0.000 0.767 58 G HN 0.367 nan 8.290 nan 0.000 0.550 59 W N 0.484 121.725 121.300 -0.099 0.000 2.409 59 W HA 0.189 4.846 4.660 -0.005 0.000 0.299 59 W C 2.529 179.035 176.519 -0.023 0.000 1.203 59 W CA 0.879 58.128 57.345 -0.159 0.000 1.298 59 W CB -0.314 28.920 29.460 -0.377 0.000 1.127 59 W HN 0.254 nan 8.180 nan 0.000 0.528 60 E N 0.604 120.954 120.200 0.249 0.000 2.085 60 E HA -0.218 4.130 4.350 -0.004 0.000 0.194 60 E C 1.761 178.462 176.600 0.169 0.000 0.994 60 E CA 1.955 58.488 56.400 0.222 0.000 0.801 60 E CB -0.152 29.646 29.700 0.165 0.000 0.743 60 E HN 0.318 nan 8.360 nan 0.000 0.453 61 E N -1.327 118.962 120.200 0.148 0.000 2.170 61 E HA 0.019 4.366 4.350 -0.004 0.000 0.191 61 E C 1.986 178.620 176.600 0.056 0.000 0.981 61 E CA 0.622 57.084 56.400 0.103 0.000 0.830 61 E CB 0.032 29.797 29.700 0.108 0.000 0.775 61 E HN 0.375 nan 8.360 nan 0.000 0.470 62 G N 1.146 109.960 108.800 0.024 0.000 2.395 62 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.214 62 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.214 62 G C 1.748 176.626 174.900 -0.037 0.000 1.177 62 G CA 0.266 45.343 45.100 -0.039 0.000 0.794 62 G HN 0.074 nan 8.290 nan 0.000 0.532 63 V N 1.803 121.694 119.914 -0.038 0.000 2.407 63 V HA -0.115 4.002 4.120 -0.004 0.000 0.248 63 V C 3.281 179.431 176.094 0.093 0.000 1.055 63 V CA 1.794 64.104 62.300 0.016 0.000 1.049 63 V CB -0.754 31.145 31.823 0.127 0.000 0.662 63 V HN 0.441 nan 8.190 nan 0.000 0.455 64 A N -0.725 122.163 122.820 0.113 0.000 2.070 64 A HA -0.239 4.079 4.320 -0.004 0.000 0.220 64 A C 2.046 179.731 177.584 0.169 0.000 1.159 64 A CA 1.478 53.592 52.037 0.129 0.000 0.656 64 A CB -0.382 18.674 19.000 0.094 0.000 0.800 64 A HN 0.667 nan 8.150 nan 0.000 0.453 65 Q N -1.053 118.831 119.800 0.140 0.000 2.320 65 Q HA 0.293 4.631 4.340 -0.004 0.000 0.201 65 Q C -0.143 176.039 176.000 0.303 0.000 0.910 65 Q CA -0.105 55.801 55.803 0.173 0.000 0.946 65 Q CB 0.201 28.984 28.738 0.074 0.000 1.062 65 Q HN 0.654 nan 8.270 nan 0.000 0.503 66 M N 0.339 120.077 119.600 0.229 0.000 2.537 66 M HA 0.307 4.785 4.480 -0.004 0.000 0.324 66 M C -0.102 176.098 176.300 -0.166 0.000 1.187 66 M CA -0.632 54.712 55.300 0.074 0.000 0.993 66 M CB 1.988 34.583 32.600 -0.007 0.000 1.666 66 M HN -0.083 nan 8.290 nan 0.000 0.461 67 S N 0.398 115.849 115.700 -0.414 0.000 2.621 67 S HA 0.639 5.107 4.470 -0.004 0.000 0.302 67 S C -0.314 174.088 174.600 -0.331 0.000 1.093 67 S CA -1.053 56.719 58.200 -0.713 0.000 1.017 67 S CB 1.337 63.911 63.200 -1.043 0.000 1.077 67 S HN 0.462 nan 8.310 nan 0.000 0.517 68 V N 2.156 121.906 119.914 -0.274 0.000 2.644 68 V HA 0.363 4.480 4.120 -0.004 0.000 0.305 68 V C 1.736 177.762 176.094 -0.113 0.000 1.053 68 V CA 1.749 63.959 62.300 -0.150 0.000 1.186 68 V CB -0.312 31.438 31.823 -0.122 0.000 0.895 68 V HN 1.605 nan 8.190 nan 0.000 0.490 69 G N 3.124 111.883 108.800 -0.068 0.000 2.199 69 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.254 69 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.254 69 G C 0.322 175.200 174.900 -0.037 0.000 0.982 69 G CA 0.451 45.526 45.100 -0.042 0.000 0.632 69 G HN 0.822 nan 8.290 nan 0.000 0.529 70 Q N 0.269 120.035 119.800 -0.057 0.000 2.352 70 Q HA 0.518 4.856 4.340 -0.004 0.000 0.260 70 Q C 0.366 176.355 176.000 -0.017 0.000 0.976 70 Q CA -0.338 55.440 55.803 -0.042 0.000 0.881 70 Q CB 0.368 29.070 28.738 -0.061 0.000 1.235 70 Q HN 0.448 nan 8.270 nan 0.000 0.419 71 R N 1.912 122.408 120.500 -0.007 0.000 2.393 71 R HA 0.700 5.037 4.340 -0.004 0.000 0.315 71 R C -1.842 174.459 176.300 0.002 0.000 0.952 71 R CA -0.190 55.914 56.100 0.007 0.000 0.842 71 R CB 1.367 31.676 30.300 0.016 0.000 1.163 71 R HN 0.663 nan 8.270 nan 0.000 0.450 72 A N 3.713 126.532 122.820 -0.002 0.000 2.515 72 A HA 0.451 4.768 4.320 -0.004 0.000 0.296 72 A C -1.518 176.068 177.584 0.005 0.000 1.094 72 A CA -0.875 51.159 52.037 -0.004 0.000 0.718 72 A CB 1.678 20.666 19.000 -0.021 0.000 1.307 72 A HN 0.670 nan 8.150 nan 0.000 0.408 73 K N 1.525 121.933 120.400 0.013 0.000 2.234 73 K HA 0.614 4.931 4.320 -0.004 0.000 0.277 73 K C -1.433 175.185 176.600 0.030 0.000 1.038 73 K CA -0.303 56.004 56.287 0.035 0.000 0.888 73 K CB 0.467 32.986 32.500 0.032 0.000 1.091 73 K HN 0.623 nan 8.250 nan 0.000 0.467 74 L N 4.203 125.460 121.223 0.056 0.000 2.265 74 L HA 0.290 4.627 4.340 -0.004 0.000 0.289 74 L C -0.314 176.634 176.870 0.130 0.000 1.033 74 L CA -0.638 54.231 54.840 0.048 0.000 0.814 74 L CB 1.766 43.804 42.059 -0.034 0.000 1.203 74 L HN 0.677 nan 8.230 nan 0.000 0.423 75 T N 4.971 119.578 114.554 0.088 0.000 2.749 75 T HA 0.578 4.926 4.350 -0.004 0.000 0.287 75 T C -0.075 174.685 174.700 0.100 0.000 0.970 75 T CA -0.171 61.988 62.100 0.099 0.000 0.980 75 T CB 0.867 69.769 68.868 0.056 0.000 0.924 75 T HN 0.274 nan 8.240 nan 0.000 0.456 76 I N 3.170 123.834 120.570 0.158 0.000 2.406 76 I HA 0.312 4.479 4.170 -0.004 0.000 0.290 76 I C 0.806 177.008 176.117 0.142 0.000 0.999 76 I CA -0.816 60.579 61.300 0.159 0.000 1.124 76 I CB 1.879 40.042 38.000 0.272 0.000 1.289 76 I HN 0.626 nan 8.210 nan 0.000 0.441 77 S N 5.670 121.433 115.700 0.105 0.000 2.584 77 S HA 0.273 4.741 4.470 -0.004 0.000 0.270 77 S C -1.899 172.797 174.600 0.161 0.000 1.346 77 S CA -0.881 57.389 58.200 0.117 0.000 1.018 77 S CB 0.842 64.093 63.200 0.086 0.000 0.899 77 S HN 0.384 nan 8.310 nan 0.000 0.542 78 P HA -0.120 nan 4.420 nan 0.000 0.216 78 P C 0.890 178.252 177.300 0.103 0.000 1.153 78 P CA 1.522 64.695 63.100 0.121 0.000 0.858 78 P CB -0.111 31.669 31.700 0.134 0.000 0.789 79 D N -2.484 118.002 120.400 0.144 0.000 2.264 79 D HA -0.160 4.478 4.640 -0.004 0.000 0.208 79 D C 0.879 177.168 176.300 -0.018 0.000 0.966 79 D CA 0.828 54.876 54.000 0.079 0.000 0.864 79 D CB -0.387 40.479 40.800 0.111 0.000 0.933 79 D HN 0.160 nan 8.370 nan 0.000 0.499 80 Y N -0.781 119.509 120.300 -0.016 0.000 2.468 80 Y HA 0.493 5.041 4.550 -0.004 0.000 0.268 80 Y C 0.920 176.766 175.900 -0.089 0.000 1.177 80 Y CA 0.049 58.131 58.100 -0.030 0.000 1.265 80 Y CB 0.324 38.790 38.460 0.009 0.000 1.103 80 Y HN 0.028 nan 8.280 nan 0.000 0.522 81 A N -1.664 121.111 122.820 -0.074 0.000 2.841 81 A HA 0.353 4.671 4.320 -0.004 0.000 0.188 81 A C -0.366 176.891 177.584 -0.546 0.000 1.149 81 A CA -0.201 51.634 52.037 -0.337 0.000 1.384 81 A CB -0.093 18.842 19.000 -0.108 0.000 1.874 81 A HN 0.065 nan 8.150 nan 0.000 0.643 82 Y N 1.234 121.546 120.300 0.020 0.000 2.555 82 Y HA 0.428 4.975 4.550 -0.004 0.000 0.259 82 Y C 1.735 177.611 175.900 -0.041 0.000 1.179 82 Y CA 0.058 58.150 58.100 -0.014 0.000 1.230 82 Y CB -0.158 38.293 38.460 -0.015 0.000 1.146 82 Y HN 1.009 nan 8.280 nan 0.000 0.526 83 G N 1.578 110.400 108.800 0.037 0.000 2.602 83 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.306 83 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.306 83 G C 1.426 176.262 174.900 -0.106 0.000 1.301 83 G CA 0.649 45.749 45.100 0.001 0.000 0.974 83 G HN 0.576 nan 8.290 nan 0.000 0.547 84 A N -1.787 120.934 122.820 -0.165 0.000 2.168 84 A HA 0.316 4.634 4.320 -0.004 0.000 0.215 84 A C 2.442 179.835 177.584 -0.318 0.000 1.152 84 A CA 2.531 54.286 52.037 -0.470 0.000 0.716 84 A CB -0.470 18.416 19.000 -0.190 0.000 0.794 84 A HN 0.971 nan 8.150 nan 0.000 0.465 85 T N -0.796 113.674 114.554 -0.140 0.000 2.852 85 T HA 0.413 4.761 4.350 -0.004 0.000 0.256 85 T C 1.323 175.971 174.700 -0.087 0.000 1.038 85 T CA 1.216 63.262 62.100 -0.090 0.000 1.141 85 T CB -0.395 68.451 68.868 -0.038 0.000 0.869 85 T HN 1.459 nan 8.240 nan 0.000 0.439 86 G N 0.697 109.481 108.800 -0.028 0.000 2.587 86 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.212 86 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.212 86 G C -0.741 174.100 174.900 -0.099 0.000 1.327 86 G CA -0.296 44.787 45.100 -0.028 0.000 0.898 86 G HN 0.771 nan 8.290 nan 0.000 0.551 87 H N 1.451 120.311 119.070 -0.349 0.000 2.589 87 H HA 0.606 5.159 4.556 -0.004 0.000 0.335 87 H C -2.199 172.953 175.328 -0.293 0.000 1.019 87 H CA -1.428 54.330 56.048 -0.483 0.000 1.213 87 H CB 1.945 31.180 29.762 -0.878 0.000 1.472 87 H HN 0.446 nan 8.280 nan 0.000 0.508 88 P HA 0.004 nan 4.420 nan 0.000 0.255 88 P C 0.871 178.021 177.300 -0.249 0.000 1.161 88 P CA 1.619 64.494 63.100 -0.376 0.000 0.768 88 P CB 0.110 31.599 31.700 -0.351 0.000 0.746 89 G N 3.341 112.048 108.800 -0.155 0.000 2.180 89 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.263 89 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.263 89 G C 0.662 175.521 174.900 -0.069 0.000 0.989 89 G CA 0.253 45.297 45.100 -0.092 0.000 0.692 89 G HN 0.507 nan 8.290 nan 0.000 0.526 90 I N -1.155 119.363 120.570 -0.086 0.000 3.873 90 I HA 0.391 4.559 4.170 -0.004 0.000 0.284 90 I C 1.179 177.183 176.117 -0.188 0.000 1.186 90 I CA 0.502 61.749 61.300 -0.088 0.000 1.362 90 I CB -0.120 37.850 38.000 -0.049 0.000 1.432 90 I HN 0.106 nan 8.210 nan 0.000 0.454 91 I N 3.871 124.305 120.570 -0.226 0.000 2.436 91 I HA 0.302 4.469 4.170 -0.004 0.000 0.289 91 I C -2.383 173.653 176.117 -0.136 0.000 1.010 91 I CA -1.700 59.450 61.300 -0.250 0.000 1.098 91 I CB 2.563 40.349 38.000 -0.356 0.000 1.266 91 I HN -0.111 nan 8.210 nan 0.000 0.434 92 P HA 0.314 nan 4.420 nan 0.000 0.276 92 P C -2.692 174.580 177.300 -0.047 0.000 1.252 92 P CA -1.884 61.186 63.100 -0.051 0.000 0.802 92 P CB -0.204 31.487 31.700 -0.016 0.000 1.035 93 P HA -0.047 nan 4.420 nan 0.000 0.265 93 P C -0.121 177.113 177.300 -0.109 0.000 1.187 93 P CA 0.915 63.905 63.100 -0.184 0.000 0.766 93 P CB -0.380 31.221 31.700 -0.164 0.000 0.820 94 H N -1.318 117.776 119.070 0.039 0.000 2.839 94 H HA -0.171 4.383 4.556 -0.004 0.000 0.298 94 H C 0.045 175.401 175.328 0.046 0.000 1.224 94 H CA 0.669 56.742 56.048 0.043 0.000 1.144 94 H CB -1.815 27.966 29.762 0.031 0.000 1.372 94 H HN 0.523 nan 8.280 nan 0.000 0.408 95 A N 1.030 123.914 122.820 0.106 0.000 2.290 95 A HA 0.501 4.819 4.320 -0.004 0.000 0.310 95 A C 0.688 178.337 177.584 0.108 0.000 1.202 95 A CA -0.219 51.875 52.037 0.095 0.000 0.837 95 A CB 0.799 19.830 19.000 0.053 0.000 1.139 95 A HN 0.219 nan 8.150 nan 0.000 0.509 96 T N 3.419 118.034 114.554 0.102 0.000 2.817 96 T HA 0.471 4.818 4.350 -0.004 0.000 0.293 96 T C 0.017 174.787 174.700 0.117 0.000 0.964 96 T CA 0.193 62.359 62.100 0.109 0.000 1.085 96 T CB -0.003 68.917 68.868 0.086 0.000 0.921 96 T HN 0.432 nan 8.240 nan 0.000 0.502 97 L N 3.163 124.480 121.223 0.157 0.000 2.344 97 L HA 0.708 5.045 4.340 -0.004 0.000 0.272 97 L C -0.481 176.467 176.870 0.129 0.000 1.035 97 L CA -1.152 53.779 54.840 0.153 0.000 0.807 97 L CB 1.667 43.880 42.059 0.257 0.000 1.237 97 L HN 0.283 nan 8.230 nan 0.000 0.442 98 V N 2.171 122.082 119.914 -0.005 0.000 2.444 98 V HA 0.450 4.568 4.120 -0.004 0.000 0.294 98 V C -0.811 175.209 176.094 -0.122 0.000 1.022 98 V CA -0.402 61.909 62.300 0.018 0.000 0.850 98 V CB 1.582 33.413 31.823 0.013 0.000 0.992 98 V HN 0.379 nan 8.190 nan 0.000 0.426 99 F N 2.315 122.336 119.950 0.119 0.000 2.507 99 F HA 0.475 5.000 4.527 -0.004 0.000 0.325 99 F C 0.124 175.958 175.800 0.056 0.000 1.116 99 F CA -0.703 57.379 58.000 0.135 0.000 0.930 99 F CB 1.769 40.906 39.000 0.228 0.000 1.146 99 F HN 0.430 nan 8.300 nan 0.000 0.447 100 D N 3.438 123.986 120.400 0.247 0.000 2.347 100 D HA 0.413 5.050 4.640 -0.004 0.000 0.235 100 D C -1.130 175.279 176.300 0.183 0.000 1.149 100 D CA 0.026 54.110 54.000 0.141 0.000 0.850 100 D CB 1.186 42.036 40.800 0.084 0.000 1.061 100 D HN 0.210 nan 8.370 nan 0.000 0.487 101 V N 3.851 123.821 119.914 0.094 0.000 2.680 101 V HA 0.404 4.522 4.120 -0.004 0.000 0.309 101 V C -0.033 176.097 176.094 0.059 0.000 1.052 101 V CA -0.919 61.424 62.300 0.072 0.000 0.908 101 V CB 1.912 33.619 31.823 -0.194 0.000 1.001 101 V HN 0.530 nan 8.190 nan 0.000 0.431 102 E N 2.921 123.193 120.200 0.120 0.000 2.191 102 E HA 0.478 4.826 4.350 -0.004 0.000 0.263 102 E C -1.475 175.178 176.600 0.088 0.000 0.881 102 E CA -0.889 55.565 56.400 0.090 0.000 0.757 102 E CB 1.852 31.622 29.700 0.115 0.000 1.147 102 E HN 0.583 nan 8.360 nan 0.000 0.414 103 L N 6.757 128.002 121.223 0.036 0.000 2.312 103 L HA 0.219 4.557 4.340 -0.004 0.000 0.287 103 L C 0.081 176.957 176.870 0.011 0.000 1.091 103 L CA 0.298 55.153 54.840 0.025 0.000 0.846 103 L CB 0.294 42.344 42.059 -0.015 0.000 1.219 103 L HN 0.823 nan 8.230 nan 0.000 0.439 104 L N 4.324 125.564 121.223 0.028 0.000 2.044 104 L HA 0.064 4.401 4.340 -0.004 0.000 0.205 104 L C 0.673 177.535 176.870 -0.013 0.000 1.075 104 L CA 0.849 55.699 54.840 0.017 0.000 0.747 104 L CB -0.513 41.562 42.059 0.027 0.000 0.903 104 L HN 0.692 nan 8.230 nan 0.000 0.435 105 K N -0.886 119.497 120.400 -0.028 0.000 2.642 105 K HA 0.554 4.872 4.320 -0.004 0.000 0.290 105 K C -1.549 175.012 176.600 -0.065 0.000 1.006 105 K CA -0.837 55.423 56.287 -0.045 0.000 0.869 105 K CB 1.446 33.923 32.500 -0.038 0.000 1.499 105 K HN -0.163 nan 8.250 nan 0.000 0.403 106 L N 1.405 122.586 121.223 -0.070 0.000 2.346 106 L HA 0.567 4.905 4.340 -0.004 0.000 0.276 106 L C -0.516 176.311 176.870 -0.073 0.000 1.006 106 L CA -0.453 54.336 54.840 -0.085 0.000 0.817 106 L CB 1.840 43.852 42.059 -0.078 0.000 1.272 106 L HN 0.919 nan 8.230 nan 0.000 0.421 107 E N 0.000 120.149 120.200 -0.085 0.000 2.725 107 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 107 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 107 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440