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 2d31_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.155 176.117 0.064 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 1 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 2 Q N 3.146 122.988 119.800 0.069 0.000 2.363 2 Q HA 0.523 4.863 4.340 -0.001 0.000 0.265 2 Q C -1.129 174.961 176.000 0.150 0.000 1.032 2 Q CA -0.204 55.673 55.803 0.124 0.000 0.746 2 Q CB 2.228 31.012 28.738 0.077 0.000 1.237 2 Q HN 0.278 nan 8.270 nan 0.000 0.475 3 R N 1.102 121.751 120.500 0.250 0.000 2.502 3 R HA 0.409 4.748 4.340 -0.001 0.000 0.300 3 R C -0.526 175.960 176.300 0.310 0.000 0.984 3 R CA -0.508 55.737 56.100 0.242 0.000 0.882 3 R CB 1.971 32.402 30.300 0.219 0.000 1.180 3 R HN 0.323 nan 8.270 nan 0.000 0.444 4 T N 5.606 120.295 114.554 0.225 0.000 2.870 4 T HA 0.144 4.493 4.350 -0.001 0.000 0.300 4 T C -2.068 172.732 174.700 0.168 0.000 0.989 4 T CA -0.872 61.352 62.100 0.207 0.000 1.139 4 T CB 0.664 69.612 68.868 0.133 0.000 0.920 4 T HN 0.325 nan 8.240 nan 0.000 0.537 5 P HA 0.140 nan 4.420 nan 0.000 0.268 5 P C -0.762 176.556 177.300 0.031 0.000 1.204 5 P CA -0.157 62.959 63.100 0.027 0.000 0.768 5 P CB 0.532 32.097 31.700 -0.226 0.000 0.842 6 K N 3.456 123.882 120.400 0.044 0.000 2.263 6 K HA 0.421 4.741 4.320 -0.001 0.000 0.272 6 K C -0.136 176.468 176.600 0.006 0.000 1.033 6 K CA -0.662 55.645 56.287 0.033 0.000 0.884 6 K CB 0.527 33.055 32.500 0.047 0.000 1.107 6 K HN 0.373 nan 8.250 nan 0.000 0.460 7 I N 2.271 122.861 120.570 0.033 0.000 2.392 7 I HA 0.189 4.358 4.170 -0.001 0.000 0.295 7 I C -0.090 176.114 176.117 0.145 0.000 0.985 7 I CA -0.339 60.995 61.300 0.056 0.000 1.221 7 I CB 1.441 39.455 38.000 0.024 0.000 1.366 7 I HN 0.353 nan 8.210 nan 0.000 0.467 8 Q N 4.913 124.862 119.800 0.247 0.000 2.275 8 Q HA 0.542 4.881 4.340 -0.001 0.000 0.266 8 Q C -1.590 174.698 176.000 0.480 0.000 1.002 8 Q CA -0.659 55.366 55.803 0.371 0.000 0.761 8 Q CB 2.852 31.853 28.738 0.438 0.000 1.255 8 Q HN 0.465 nan 8.270 nan 0.000 0.446 9 V N 3.842 123.998 119.914 0.403 0.000 2.398 9 V HA 0.668 4.788 4.120 -0.001 0.000 0.286 9 V C -0.793 175.628 176.094 0.544 0.000 1.026 9 V CA -0.657 61.833 62.300 0.316 0.000 0.868 9 V CB 0.146 32.125 31.823 0.261 0.000 0.982 9 V HN 0.744 nan 8.190 nan 0.000 0.443 10 Y N 1.575 121.996 120.300 0.201 0.000 2.687 10 Y HA 0.679 5.229 4.550 -0.001 0.000 0.338 10 Y C -0.332 175.600 175.900 0.054 0.000 1.189 10 Y CA -1.046 57.224 58.100 0.283 0.000 1.097 10 Y CB 0.723 39.304 38.460 0.202 0.000 1.342 10 Y HN 0.604 nan 8.280 nan 0.000 0.461 11 S N 1.494 117.396 115.700 0.337 0.000 2.672 11 S HA 0.483 4.952 4.470 -0.001 0.000 0.276 11 S C 0.676 175.399 174.600 0.205 0.000 1.207 11 S CA -0.812 57.485 58.200 0.162 0.000 1.002 11 S CB 1.955 65.372 63.200 0.362 0.000 0.998 11 S HN 0.867 nan 8.310 nan 0.000 0.542 12 R N 0.242 120.828 120.500 0.144 0.000 2.073 12 R HA 0.009 4.349 4.340 -0.001 0.000 0.234 12 R C -0.037 176.148 176.300 -0.192 0.000 1.134 12 R CA 1.350 57.448 56.100 -0.003 0.000 0.952 12 R CB -0.378 29.968 30.300 0.076 0.000 0.850 12 R HN 0.759 nan 8.270 nan 0.000 0.433 13 H N -1.446 117.732 119.070 0.180 0.000 2.747 13 H HA 0.296 4.852 4.556 -0.001 0.000 0.371 13 H C -2.383 173.037 175.328 0.154 0.000 1.161 13 H CA -2.225 53.905 56.048 0.136 0.000 1.167 13 H CB 1.536 31.361 29.762 0.106 0.000 1.732 13 H HN -0.127 nan 8.280 nan 0.000 0.544 14 P HA -0.086 nan 4.420 nan 0.000 0.252 14 P C -0.717 176.700 177.300 0.194 0.000 1.147 14 P CA 0.380 63.597 63.100 0.194 0.000 0.779 14 P CB -0.178 31.604 31.700 0.137 0.000 0.733 15 A N 3.878 126.845 122.820 0.244 0.000 2.548 15 A HA 0.081 4.401 4.320 -0.001 0.000 0.247 15 A C 0.514 178.172 177.584 0.123 0.000 1.067 15 A CA 0.359 52.540 52.037 0.241 0.000 0.757 15 A CB -0.385 18.879 19.000 0.440 0.000 0.996 15 A HN 0.581 nan 8.150 nan 0.000 0.504 16 E N 3.121 123.354 120.200 0.055 0.000 2.241 16 E HA 0.240 4.589 4.350 -0.001 0.000 0.263 16 E C -0.729 175.862 176.600 -0.014 0.000 0.882 16 E CA -0.587 55.825 56.400 0.019 0.000 0.769 16 E CB 0.675 30.375 29.700 0.001 0.000 1.185 16 E HN 0.799 nan 8.360 nan 0.000 0.415 17 N N 2.568 121.270 118.700 0.005 0.000 2.292 17 N HA 0.069 4.809 4.740 -0.001 0.000 0.258 17 N C 0.828 176.320 175.510 -0.029 0.000 1.261 17 N CA 1.447 54.495 53.050 -0.002 0.000 0.845 17 N CB 0.392 38.889 38.487 0.017 0.000 1.064 17 N HN 0.851 nan 8.380 nan 0.000 0.471 18 G N 0.995 109.768 108.800 -0.046 0.000 2.168 18 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.263 18 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.263 18 G C 0.052 174.904 174.900 -0.079 0.000 0.977 18 G CA 0.422 45.491 45.100 -0.052 0.000 0.659 18 G HN 0.623 nan 8.290 nan 0.000 0.533 19 K N 0.522 120.855 120.400 -0.111 0.000 2.324 19 K HA 0.605 4.924 4.320 -0.001 0.000 0.253 19 K C 0.452 176.928 176.600 -0.207 0.000 0.932 19 K CA -0.166 56.045 56.287 -0.127 0.000 0.799 19 K CB 1.407 33.852 32.500 -0.092 0.000 1.154 19 K HN 0.134 nan 8.250 nan 0.000 0.425 20 S N 2.571 118.152 115.700 -0.198 0.000 2.558 20 S HA 0.067 4.536 4.470 -0.001 0.000 0.288 20 S C -0.455 173.980 174.600 -0.275 0.000 1.318 20 S CA 0.291 58.331 58.200 -0.267 0.000 1.056 20 S CB -0.092 62.985 63.200 -0.205 0.000 0.853 20 S HN 0.825 nan 8.310 nan 0.000 0.505 21 N N 1.321 119.781 118.700 -0.400 0.000 3.179 21 N HA 0.485 5.225 4.740 -0.001 0.000 0.250 21 N C -2.051 173.354 175.510 -0.175 0.000 1.507 21 N CA -0.724 52.212 53.050 -0.191 0.000 0.883 21 N CB 0.713 39.049 38.487 -0.251 0.000 1.435 21 N HN 0.471 nan 8.380 nan 0.000 0.532 22 F N 1.232 121.364 119.950 0.304 0.000 2.551 22 F HA 0.516 5.042 4.527 -0.001 0.000 0.316 22 F C -0.307 175.488 175.800 -0.010 0.000 1.089 22 F CA -0.601 57.530 58.000 0.218 0.000 0.915 22 F CB 1.522 40.538 39.000 0.026 0.000 1.186 22 F HN 0.149 nan 8.300 nan 0.000 0.456 23 L N 3.617 124.650 121.223 -0.317 0.000 2.307 23 L HA 0.511 4.851 4.340 -0.001 0.000 0.282 23 L C -1.119 175.507 176.870 -0.406 0.000 1.051 23 L CA -0.559 53.799 54.840 -0.804 0.000 0.804 23 L CB 0.864 42.123 42.059 -1.334 0.000 1.197 23 L HN 0.615 nan 8.230 nan 0.000 0.431 24 N N 3.281 121.642 118.700 -0.566 0.000 2.354 24 N HA 0.262 5.002 4.740 -0.001 0.000 0.287 24 N C -1.310 173.904 175.510 -0.493 0.000 1.016 24 N CA -0.315 52.416 53.050 -0.531 0.000 0.871 24 N CB 1.982 39.943 38.487 -0.875 0.000 1.299 24 N HN 0.444 nan 8.380 nan 0.000 0.482 25 c N 3.464 121.998 118.600 -0.110 0.000 2.281 25 c HA 0.430 5.000 4.570 -0.001 0.000 0.325 25 c C -0.743 173.501 174.090 0.256 0.000 1.282 25 c CA -0.642 55.711 56.329 0.041 0.000 1.640 25 c CB -1.285 41.237 42.510 0.020 0.000 2.288 25 c HN 0.665 nan 8.230 nan 0.000 0.507 26 Y N 6.152 126.575 120.300 0.206 0.000 2.402 26 Y HA 0.592 5.142 4.550 -0.001 0.000 0.332 26 Y C -0.569 175.466 175.900 0.224 0.000 0.960 26 Y CA -0.652 57.615 58.100 0.278 0.000 1.228 26 Y CB 0.894 39.574 38.460 0.367 0.000 1.120 26 Y HN 0.492 nan 8.280 nan 0.000 0.491 27 V N 6.413 126.330 119.914 0.006 0.000 2.370 27 V HA 0.632 4.751 4.120 -0.001 0.000 0.279 27 V C -0.400 175.665 176.094 -0.048 0.000 1.029 27 V CA -0.283 61.961 62.300 -0.094 0.000 0.870 27 V CB 0.675 32.405 31.823 -0.155 0.000 0.984 27 V HN 0.832 nan 8.190 nan 0.000 0.451 28 S N 2.098 117.759 115.700 -0.065 0.000 2.607 28 S HA 0.802 5.272 4.470 -0.001 0.000 0.273 28 S C 0.493 175.223 174.600 0.217 0.000 1.148 28 S CA -0.195 58.025 58.200 0.033 0.000 0.833 28 S CB 1.743 64.598 63.200 -0.575 0.000 1.130 28 S HN 2.080 nan 8.310 nan 0.000 0.470 29 G N 0.513 109.422 108.800 0.180 0.000 2.198 29 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.260 29 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.260 29 G C -0.305 174.720 174.900 0.208 0.000 1.025 29 G CA 0.586 45.773 45.100 0.144 0.000 0.769 29 G HN 1.648 nan 8.290 nan 0.000 0.507 30 F N -1.061 118.962 119.950 0.121 0.000 2.450 30 F HA 0.887 5.413 4.527 -0.001 0.000 0.332 30 F C -0.200 175.769 175.800 0.282 0.000 1.093 30 F CA -2.097 55.951 58.000 0.080 0.000 1.003 30 F CB 1.502 40.363 39.000 -0.231 0.000 1.151 30 F HN 0.180 nan 8.300 nan 0.000 0.474 31 H N 3.221 122.514 119.070 0.372 0.000 3.042 31 H HA 0.410 4.966 4.556 -0.001 0.000 0.345 31 H C -2.809 172.762 175.328 0.405 0.000 1.052 31 H CA -1.631 54.634 56.048 0.363 0.000 1.311 31 H CB 2.775 32.684 29.762 0.245 0.000 1.810 31 H HN 0.508 nan 8.280 nan 0.000 0.505 32 P HA 0.004 nan 4.420 nan 0.000 0.296 32 P C 0.368 177.587 177.300 -0.135 0.000 1.295 32 P CA -0.066 62.951 63.100 -0.139 0.000 0.754 32 P CB 0.676 32.352 31.700 -0.040 0.000 1.311 33 S N -3.321 112.085 115.700 -0.489 0.000 2.575 33 S HA 0.047 4.517 4.470 -0.001 0.000 0.215 33 S C 0.575 175.109 174.600 -0.110 0.000 0.966 33 S CA -0.058 57.726 58.200 -0.693 0.000 0.911 33 S CB -0.566 61.907 63.200 -1.212 0.000 0.780 33 S HN 0.310 nan 8.310 nan 0.000 0.514 34 D N 1.363 121.779 120.400 0.027 0.000 2.264 34 D HA 0.542 5.181 4.640 -0.001 0.000 0.250 34 D C -0.901 175.503 176.300 0.174 0.000 1.113 34 D CA -0.185 53.850 54.000 0.058 0.000 0.871 34 D CB 1.126 41.926 40.800 0.000 0.000 1.167 34 D HN 0.423 nan 8.370 nan 0.000 0.447 35 I N 2.050 122.651 120.570 0.052 0.000 2.731 35 I HA 0.136 4.306 4.170 -0.001 0.000 0.289 35 I C -1.517 174.540 176.117 -0.099 0.000 1.399 35 I CA -0.501 60.765 61.300 -0.058 0.000 1.048 35 I CB 1.948 39.749 38.000 -0.331 0.000 1.345 35 I HN 0.241 nan 8.210 nan 0.000 0.425 36 E N 6.677 126.801 120.200 -0.126 0.000 2.158 36 E HA 0.648 4.997 4.350 -0.001 0.000 0.271 36 E C -1.932 174.524 176.600 -0.241 0.000 0.911 36 E CA -0.609 55.709 56.400 -0.137 0.000 0.767 36 E CB 2.081 31.727 29.700 -0.091 0.000 1.120 36 E HN 0.419 nan 8.360 nan 0.000 0.405 37 V N 4.298 124.000 119.914 -0.353 0.000 2.638 37 V HA 0.337 4.457 4.120 -0.001 0.000 0.306 37 V C -1.157 174.658 176.094 -0.466 0.000 1.052 37 V CA -0.755 61.200 62.300 -0.575 0.000 0.885 37 V CB 2.162 33.288 31.823 -1.162 0.000 0.999 37 V HN 0.763 nan 8.190 nan 0.000 0.424 38 D N 3.712 123.928 120.400 -0.307 0.000 2.646 38 D HA 0.585 5.225 4.640 -0.001 0.000 0.245 38 D C -1.068 175.153 176.300 -0.131 0.000 1.099 38 D CA -0.450 53.449 54.000 -0.169 0.000 0.849 38 D CB 1.987 42.724 40.800 -0.105 0.000 1.448 38 D HN 0.208 nan 8.370 nan 0.000 0.489 39 L N 2.318 123.497 121.223 -0.074 0.000 2.325 39 L HA 0.555 4.895 4.340 -0.001 0.000 0.278 39 L C -1.086 175.770 176.870 -0.023 0.000 1.023 39 L CA -0.745 54.069 54.840 -0.042 0.000 0.811 39 L CB 1.276 43.322 42.059 -0.021 0.000 1.249 39 L HN 0.305 nan 8.230 nan 0.000 0.431 40 L N 3.533 124.749 121.223 -0.011 0.000 2.385 40 L HA 0.429 4.768 4.340 -0.001 0.000 0.273 40 L C -0.060 176.769 176.870 -0.070 0.000 0.990 40 L CA -0.272 54.551 54.840 -0.029 0.000 0.821 40 L CB 1.705 43.751 42.059 -0.023 0.000 1.279 40 L HN 0.423 nan 8.230 nan 0.000 0.412 41 K N 3.092 123.400 120.400 -0.153 0.000 2.404 41 K HA 0.353 4.673 4.320 -0.001 0.000 0.257 41 K C -0.304 176.144 176.600 -0.253 0.000 1.026 41 K CA -0.255 55.798 56.287 -0.389 0.000 0.951 41 K CB 0.054 32.316 32.500 -0.396 0.000 1.203 41 K HN 0.647 nan 8.250 nan 0.000 0.446 42 N N 3.135 121.704 118.700 -0.218 0.000 2.714 42 N HA -0.263 4.476 4.740 -0.001 0.000 0.253 42 N C 0.460 175.927 175.510 -0.071 0.000 1.024 42 N CA 1.157 54.138 53.050 -0.114 0.000 0.726 42 N CB -0.784 37.637 38.487 -0.111 0.000 0.908 42 N HN 1.055 nan 8.380 nan 0.000 0.542 43 G N -1.336 107.430 108.800 -0.057 0.000 2.475 43 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.209 43 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.209 43 G C -0.144 174.735 174.900 -0.035 0.000 1.127 43 G CA 0.134 45.213 45.100 -0.036 0.000 0.681 43 G HN 0.418 nan 8.290 nan 0.000 0.517 44 E N 1.420 121.595 120.200 -0.042 0.000 2.301 44 E HA 0.456 4.806 4.350 -0.001 0.000 0.275 44 E C 0.241 176.821 176.600 -0.034 0.000 1.030 44 E CA -0.747 55.633 56.400 -0.033 0.000 0.852 44 E CB 0.750 30.433 29.700 -0.029 0.000 1.060 44 E HN 0.390 nan 8.360 nan 0.000 0.401 45 R N 1.799 122.284 120.500 -0.025 0.000 2.538 45 R HA 0.082 4.422 4.340 -0.001 0.000 0.282 45 R C 0.263 176.556 176.300 -0.012 0.000 1.009 45 R CA 0.116 56.204 56.100 -0.021 0.000 1.063 45 R CB 0.089 30.379 30.300 -0.018 0.000 0.945 45 R HN 0.442 nan 8.270 nan 0.000 0.414 46 I N 1.930 122.498 120.570 -0.004 0.000 2.365 46 I HA 0.018 4.187 4.170 -0.001 0.000 0.291 46 I C 1.123 177.252 176.117 0.021 0.000 1.004 46 I CA -0.105 61.202 61.300 0.012 0.000 1.311 46 I CB 1.238 39.255 38.000 0.027 0.000 1.401 46 I HN 0.660 nan 8.210 nan 0.000 0.491 47 E N 5.319 125.532 120.200 0.022 0.000 2.016 47 E HA -0.072 4.278 4.350 -0.001 0.000 0.190 47 E C 0.241 176.859 176.600 0.032 0.000 0.985 47 E CA 1.494 57.909 56.400 0.024 0.000 0.802 47 E CB 0.109 29.820 29.700 0.019 0.000 0.762 47 E HN 0.451 nan 8.360 nan 0.000 0.448 48 K N 0.268 120.688 120.400 0.034 0.000 2.062 48 K HA 0.202 4.521 4.320 -0.001 0.000 0.251 48 K C -1.125 175.501 176.600 0.043 0.000 1.113 48 K CA 0.098 56.407 56.287 0.037 0.000 1.096 48 K CB 0.466 32.992 32.500 0.043 0.000 1.099 48 K HN -0.043 nan 8.250 nan 0.000 0.350 49 V N 3.148 123.079 119.914 0.028 0.000 2.697 49 V HA 0.193 4.313 4.120 -0.001 0.000 0.300 49 V C -1.434 174.628 176.094 -0.054 0.000 1.115 49 V CA -0.721 61.586 62.300 0.012 0.000 0.912 49 V CB 1.615 33.471 31.823 0.056 0.000 1.024 49 V HN 0.752 nan 8.190 nan 0.000 0.431 50 E N 6.782 126.861 120.200 -0.201 0.000 2.202 50 E HA 0.492 4.842 4.350 -0.001 0.000 0.272 50 E C -0.855 175.316 176.600 -0.715 0.000 0.951 50 E CA -0.519 55.635 56.400 -0.409 0.000 0.813 50 E CB 1.747 31.208 29.700 -0.399 0.000 1.151 50 E HN 0.850 nan 8.360 nan 0.000 0.398 51 H N 0.896 119.552 119.070 -0.690 0.000 2.523 51 H HA 0.304 4.860 4.556 -0.001 0.000 0.317 51 H C 0.413 175.408 175.328 -0.555 0.000 1.511 51 H CA -0.520 54.982 56.048 -0.910 0.000 1.499 51 H CB 0.369 29.217 29.762 -1.524 0.000 1.742 51 H HN 0.559 nan 8.280 nan 0.000 0.750 52 S N -0.882 114.729 115.700 -0.149 0.000 2.240 52 S HA 0.047 4.516 4.470 -0.001 0.000 0.154 52 S C -0.276 174.345 174.600 0.035 0.000 1.332 52 S CA 0.679 58.894 58.200 0.024 0.000 2.219 52 S CB -0.240 63.075 63.200 0.191 0.000 0.433 52 S HN 0.765 nan 8.310 nan 0.000 0.355 53 D N -0.732 119.760 120.400 0.153 0.000 2.683 53 D HA 0.260 4.900 4.640 -0.001 0.000 0.246 53 D C -1.655 174.700 176.300 0.091 0.000 1.238 53 D CA -0.542 53.555 54.000 0.162 0.000 0.759 53 D CB 1.274 42.115 40.800 0.069 0.000 1.349 53 D HN 0.401 nan 8.370 nan 0.000 0.426 54 L N 1.331 122.596 121.223 0.070 0.000 2.455 54 L HA 0.461 4.801 4.340 -0.001 0.000 0.272 54 L C -0.087 176.779 176.870 -0.007 0.000 1.174 54 L CA 1.074 55.943 54.840 0.049 0.000 0.869 54 L CB 0.621 42.719 42.059 0.066 0.000 1.130 54 L HN 0.309 nan 8.230 nan 0.000 0.474 55 S N 3.633 119.227 115.700 -0.176 0.000 2.705 55 S HA 0.830 5.299 4.470 -0.001 0.000 0.280 55 S C -1.199 173.141 174.600 -0.433 0.000 1.174 55 S CA -0.452 57.556 58.200 -0.321 0.000 0.823 55 S CB 0.924 63.846 63.200 -0.464 0.000 1.162 55 S HN 0.570 nan 8.310 nan 0.000 0.487 56 F N -0.094 119.615 119.950 -0.402 0.000 2.662 56 F HA 0.881 5.407 4.527 -0.001 0.000 0.312 56 F C -0.204 175.541 175.800 -0.092 0.000 1.113 56 F CA -0.807 56.975 58.000 -0.364 0.000 0.951 56 F CB 0.940 39.487 39.000 -0.756 0.000 1.344 56 F HN 0.523 nan 8.300 nan 0.000 0.462 57 S N 0.498 116.351 115.700 0.255 0.000 2.721 57 S HA 0.443 4.913 4.470 -0.001 0.000 0.296 57 S C 0.675 175.276 174.600 0.001 0.000 1.093 57 S CA -0.863 57.414 58.200 0.129 0.000 0.959 57 S CB 0.864 64.158 63.200 0.156 0.000 1.301 57 S HN 0.682 nan 8.310 nan 0.000 0.550 58 K N 1.512 121.852 120.400 -0.101 0.000 1.985 58 K HA -0.077 4.242 4.320 -0.001 0.000 0.210 58 K C 0.332 176.693 176.600 -0.398 0.000 1.047 58 K CA 1.355 57.496 56.287 -0.242 0.000 0.932 58 K CB -1.472 30.931 32.500 -0.163 0.000 0.716 58 K HN 0.817 nan 8.250 nan 0.000 0.439 59 D N 0.286 120.545 120.400 -0.236 0.000 2.399 59 D HA -0.093 4.546 4.640 -0.001 0.000 0.241 59 D C -0.198 175.985 176.300 -0.194 0.000 1.133 59 D CA -0.347 53.517 54.000 -0.227 0.000 0.890 59 D CB 0.193 40.948 40.800 -0.075 0.000 1.201 59 D HN 0.170 nan 8.370 nan 0.000 0.432 60 W N 1.610 122.857 121.300 -0.088 0.000 3.422 60 W HA 0.094 4.754 4.660 -0.000 0.000 0.337 60 W C 0.566 176.899 176.519 -0.310 0.000 1.234 60 W CA -0.445 56.762 57.345 -0.230 0.000 1.686 60 W CB -0.490 28.803 29.460 -0.277 0.000 0.964 60 W HN 0.313 nan 8.180 nan 0.000 0.776 61 S N -0.847 114.837 115.700 -0.027 0.000 2.617 61 S HA 0.626 5.096 4.470 -0.001 0.000 0.283 61 S C -0.397 174.054 174.600 -0.249 0.000 1.189 61 S CA -0.957 57.219 58.200 -0.040 0.000 1.036 61 S CB 1.191 64.429 63.200 0.063 0.000 1.014 61 S HN 0.015 nan 8.310 nan 0.000 0.522 62 F N 1.016 120.780 119.950 -0.311 0.000 2.368 62 F HA 0.662 5.189 4.527 -0.001 0.000 0.315 62 F C 0.117 175.595 175.800 -0.538 0.000 1.145 62 F CA -0.440 57.230 58.000 -0.551 0.000 1.095 62 F CB 0.794 39.205 39.000 -0.981 0.000 1.286 62 F HN 0.816 nan 8.300 nan 0.000 0.530 63 Y N -0.611 119.665 120.300 -0.040 0.000 2.604 63 Y HA 0.753 5.302 4.550 -0.001 0.000 0.331 63 Y C -2.252 173.861 175.900 0.355 0.000 1.158 63 Y CA -1.886 56.350 58.100 0.226 0.000 1.056 63 Y CB 0.730 39.260 38.460 0.115 0.000 1.330 63 Y HN 0.606 nan 8.280 nan 0.000 0.457 64 L N 2.881 124.509 121.223 0.673 0.000 2.479 64 L HA 0.715 5.055 4.340 -0.001 0.000 0.255 64 L C -1.951 175.271 176.870 0.588 0.000 1.026 64 L CA -1.292 53.873 54.840 0.541 0.000 0.842 64 L CB 2.715 45.050 42.059 0.461 0.000 1.444 64 L HN 0.822 nan 8.230 nan 0.000 0.409 65 L N 1.526 123.039 121.223 0.484 0.000 2.446 65 L HA 0.539 4.878 4.340 -0.001 0.000 0.268 65 L C -1.614 175.451 176.870 0.324 0.000 0.975 65 L CA 0.023 55.158 54.840 0.491 0.000 0.848 65 L CB 1.231 43.582 42.059 0.486 0.000 1.225 65 L HN 0.273 nan 8.230 nan 0.000 0.410 66 Y N 4.857 125.258 120.300 0.169 0.000 2.376 66 Y HA 0.705 5.255 4.550 -0.001 0.000 0.325 66 Y C -0.434 175.499 175.900 0.056 0.000 1.199 66 Y CA -0.216 57.892 58.100 0.013 0.000 1.206 66 Y CB 1.455 39.914 38.460 -0.002 0.000 1.229 66 Y HN 0.596 nan 8.280 nan 0.000 0.480 67 Y N -2.378 118.000 120.300 0.130 0.000 2.641 67 Y HA 0.794 5.343 4.550 -0.001 0.000 0.333 67 Y C -1.274 174.674 175.900 0.081 0.000 1.174 67 Y CA -1.477 56.652 58.100 0.048 0.000 1.057 67 Y CB 1.041 39.516 38.460 0.024 0.000 1.322 67 Y HN 0.451 nan 8.280 nan 0.000 0.457 68 T N 0.509 115.237 114.554 0.290 0.000 2.896 68 T HA 0.372 4.721 4.350 -0.001 0.000 0.297 68 T C -1.412 173.449 174.700 0.268 0.000 1.108 68 T CA -0.972 61.263 62.100 0.225 0.000 1.004 68 T CB 2.334 71.244 68.868 0.070 0.000 1.159 68 T HN 0.777 nan 8.240 nan 0.000 0.499 69 E N 1.364 121.646 120.200 0.137 0.000 2.313 69 E HA 0.539 4.889 4.350 -0.001 0.000 0.276 69 E C -1.168 175.449 176.600 0.029 0.000 1.031 69 E CA -0.615 55.654 56.400 -0.218 0.000 0.857 69 E CB 0.428 29.968 29.700 -0.268 0.000 1.040 69 E HN 0.512 nan 8.360 nan 0.000 0.408 70 F N 0.925 120.681 119.950 -0.324 0.000 2.703 70 F HA 0.415 4.942 4.527 -0.001 0.000 0.308 70 F C -1.568 174.106 175.800 -0.210 0.000 1.126 70 F CA -1.106 56.774 58.000 -0.200 0.000 0.959 70 F CB 1.531 40.390 39.000 -0.234 0.000 1.297 70 F HN 0.200 nan 8.300 nan 0.000 0.441 71 T N 4.534 118.809 114.554 -0.464 0.000 2.833 71 T HA 0.558 4.907 4.350 -0.001 0.000 0.297 71 T C -2.894 171.563 174.700 -0.406 0.000 1.015 71 T CA -1.843 59.930 62.100 -0.544 0.000 0.963 71 T CB 0.736 69.450 68.868 -0.257 0.000 0.955 71 T HN 0.595 nan 8.240 nan 0.000 0.449 72 P HA 0.212 nan 4.420 nan 0.000 0.263 72 P C -0.452 176.874 177.300 0.043 0.000 1.195 72 P CA 0.149 63.187 63.100 -0.104 0.000 0.762 72 P CB 0.655 32.344 31.700 -0.018 0.000 0.799 73 T N 0.936 115.592 114.554 0.170 0.000 2.909 73 T HA 0.179 4.529 4.350 -0.001 0.000 0.299 73 T C 0.911 175.701 174.700 0.150 0.000 1.073 73 T CA -0.421 61.755 62.100 0.127 0.000 0.999 73 T CB 1.452 70.386 68.868 0.109 0.000 1.098 73 T HN 0.131 nan 8.240 nan 0.000 0.477 74 E N 2.013 122.269 120.200 0.093 0.000 2.331 74 E HA -0.002 4.348 4.350 -0.001 0.000 0.199 74 E C 1.569 178.217 176.600 0.081 0.000 1.008 74 E CA 1.334 57.779 56.400 0.075 0.000 0.843 74 E CB 0.118 29.844 29.700 0.043 0.000 0.761 74 E HN 0.605 nan 8.360 nan 0.000 0.507 75 K N -0.310 120.145 120.400 0.092 0.000 2.354 75 K HA 0.045 4.365 4.320 -0.001 0.000 0.194 75 K C -0.421 176.237 176.600 0.097 0.000 1.045 75 K CA -0.019 56.314 56.287 0.076 0.000 1.026 75 K CB 0.531 33.063 32.500 0.054 0.000 0.866 75 K HN -0.031 nan 8.250 nan 0.000 0.530 76 D N 2.140 122.635 120.400 0.159 0.000 2.308 76 D HA 0.069 4.709 4.640 -0.001 0.000 0.251 76 D C -0.460 175.984 176.300 0.240 0.000 1.127 76 D CA 0.276 54.375 54.000 0.165 0.000 0.876 76 D CB 1.144 42.110 40.800 0.277 0.000 1.176 76 D HN 0.037 nan 8.370 nan 0.000 0.446 77 E N 1.959 122.211 120.200 0.085 0.000 2.175 77 E HA 0.319 4.668 4.350 -0.001 0.000 0.278 77 E C -0.687 175.939 176.600 0.044 0.000 0.969 77 E CA -0.527 55.963 56.400 0.149 0.000 0.796 77 E CB 1.516 31.257 29.700 0.068 0.000 1.104 77 E HN 0.395 nan 8.360 nan 0.000 0.395 78 Y N 0.027 120.490 120.300 0.272 0.000 2.499 78 Y HA 0.623 5.173 4.550 -0.001 0.000 0.347 78 Y C 0.114 176.133 175.900 0.198 0.000 0.987 78 Y CA -0.751 57.474 58.100 0.208 0.000 1.044 78 Y CB 2.344 40.922 38.460 0.196 0.000 1.245 78 Y HN 0.621 nan 8.280 nan 0.000 0.461 79 A N 0.721 123.677 122.820 0.226 0.000 2.602 79 A HA 0.725 5.044 4.320 -0.001 0.000 0.290 79 A C -1.903 175.722 177.584 0.068 0.000 1.114 79 A CA -0.725 51.403 52.037 0.152 0.000 0.683 79 A CB 1.272 20.330 19.000 0.096 0.000 1.281 79 A HN 0.803 nan 8.150 nan 0.000 0.416 80 c N 0.505 119.132 118.600 0.046 0.000 2.369 80 c HA 0.818 5.388 4.570 -0.001 0.000 0.322 80 c C -0.117 173.952 174.090 -0.036 0.000 1.258 80 c CA -0.448 55.872 56.329 -0.015 0.000 1.487 80 c CB 0.405 42.904 42.510 -0.018 0.000 2.165 80 c HN 0.818 nan 8.230 nan 0.000 0.483 81 R N 4.510 124.964 120.500 -0.076 0.000 2.320 81 R HA 0.657 4.997 4.340 -0.001 0.000 0.319 81 R C -1.319 174.899 176.300 -0.137 0.000 0.969 81 R CA -0.230 55.820 56.100 -0.083 0.000 0.857 81 R CB 1.497 31.759 30.300 -0.064 0.000 1.160 81 R HN 0.656 nan 8.270 nan 0.000 0.491 82 V N 4.362 124.195 119.914 -0.136 0.000 2.555 82 V HA 0.544 4.663 4.120 -0.001 0.000 0.302 82 V C -1.348 174.668 176.094 -0.130 0.000 1.038 82 V CA -0.690 61.497 62.300 -0.187 0.000 0.887 82 V CB 1.925 33.615 31.823 -0.221 0.000 0.991 82 V HN 0.793 nan 8.190 nan 0.000 0.434 83 N N 4.009 122.632 118.700 -0.129 0.000 2.284 83 N HA 0.542 5.282 4.740 -0.001 0.000 0.300 83 N C -1.310 174.192 175.510 -0.014 0.000 1.047 83 N CA -0.406 52.606 53.050 -0.064 0.000 0.821 83 N CB 1.584 40.038 38.487 -0.054 0.000 1.337 83 N HN 0.994 nan 8.380 nan 0.000 0.482 84 H N 1.402 120.405 119.070 -0.112 0.000 2.949 84 H HA 0.287 4.843 4.556 -0.001 0.000 0.356 84 H C 0.072 175.375 175.328 -0.042 0.000 1.212 84 H CA -0.740 55.253 56.048 -0.091 0.000 1.136 84 H CB 2.073 31.777 29.762 -0.098 0.000 1.869 84 H HN 0.268 nan 8.280 nan 0.000 0.556 85 V N 1.830 121.453 119.914 -0.484 0.000 2.759 85 V HA -0.142 3.977 4.120 -0.001 0.000 0.256 85 V C 1.275 177.235 176.094 -0.223 0.000 1.080 85 V CA 2.481 64.582 62.300 -0.332 0.000 1.101 85 V CB -0.456 31.156 31.823 -0.352 0.000 0.698 85 V HN 0.839 nan 8.190 nan 0.000 0.477 86 T N 2.255 116.677 114.554 -0.220 0.000 3.148 86 T HA 0.223 4.573 4.350 -0.001 0.000 0.253 86 T C 0.387 175.096 174.700 0.015 0.000 1.134 86 T CA 0.669 62.751 62.100 -0.029 0.000 1.051 86 T CB -0.543 68.399 68.868 0.122 0.000 0.959 86 T HN 0.581 nan 8.240 nan 0.000 0.525 87 L N -2.394 118.829 121.223 0.001 0.000 2.470 87 L HA 0.618 4.957 4.340 -0.001 0.000 0.268 87 L C 0.502 177.369 176.870 -0.005 0.000 0.964 87 L CA -0.957 53.889 54.840 0.011 0.000 0.839 87 L CB 1.727 43.804 42.059 0.030 0.000 1.276 87 L HN -0.189 nan 8.230 nan 0.000 0.403 88 S N 1.199 116.897 115.700 -0.004 0.000 2.374 88 S HA -0.189 4.280 4.470 -0.001 0.000 0.227 88 S C 0.843 175.437 174.600 -0.010 0.000 1.037 88 S CA 1.544 59.739 58.200 -0.008 0.000 1.024 88 S CB -0.440 62.758 63.200 -0.004 0.000 0.861 88 S HN 0.855 nan 8.310 nan 0.000 0.456 89 Q N 1.461 121.258 119.800 -0.006 0.000 2.342 89 Q HA 0.463 4.803 4.340 -0.001 0.000 0.267 89 Q C -3.563 172.431 176.000 -0.011 0.000 1.038 89 Q CA -2.937 52.861 55.803 -0.008 0.000 0.832 89 Q CB 0.819 29.554 28.738 -0.005 0.000 1.323 89 Q HN -0.020 nan 8.270 nan 0.000 0.448 90 P HA 0.121 nan 4.420 nan 0.000 0.271 90 P C -0.532 176.755 177.300 -0.022 0.000 1.233 90 P CA 0.033 63.118 63.100 -0.025 0.000 0.764 90 P CB 0.417 32.097 31.700 -0.033 0.000 0.825 91 K N 4.137 124.523 120.400 -0.023 0.000 2.383 91 K HA 0.210 4.530 4.320 -0.001 0.000 0.286 91 K C -0.010 176.579 176.600 -0.019 0.000 1.051 91 K CA -0.126 56.152 56.287 -0.015 0.000 0.974 91 K CB 0.229 32.722 32.500 -0.012 0.000 0.968 91 K HN 0.470 nan 8.250 nan 0.000 0.475 92 I N 3.844 124.411 120.570 -0.005 0.000 2.388 92 I HA 0.123 4.293 4.170 -0.001 0.000 0.281 92 I C -0.047 176.083 176.117 0.022 0.000 1.046 92 I CA -0.830 60.471 61.300 0.001 0.000 1.187 92 I CB 1.455 39.456 38.000 0.002 0.000 1.351 92 I HN 0.070 nan 8.210 nan 0.000 0.472 93 V N 7.063 126.997 119.914 0.032 0.000 2.370 93 V HA 0.374 4.493 4.120 -0.001 0.000 0.279 93 V C 0.131 176.282 176.094 0.096 0.000 1.029 93 V CA -0.382 61.954 62.300 0.060 0.000 0.870 93 V CB 1.321 33.183 31.823 0.066 0.000 0.984 93 V HN 0.636 nan 8.190 nan 0.000 0.451 94 K N 5.223 125.686 120.400 0.106 0.000 2.185 94 K HA 0.212 4.531 4.320 -0.001 0.000 0.271 94 K C -0.793 175.939 176.600 0.220 0.000 1.013 94 K CA -0.383 55.996 56.287 0.153 0.000 0.943 94 K CB 0.932 33.498 32.500 0.110 0.000 0.998 94 K HN 0.792 nan 8.250 nan 0.000 0.468 95 W N 4.851 126.201 121.300 0.083 0.000 2.437 95 W HA 0.061 4.721 4.660 -0.001 0.000 0.312 95 W C -0.467 176.109 176.519 0.096 0.000 1.242 95 W CA -0.489 56.908 57.345 0.087 0.000 1.340 95 W CB 0.221 29.726 29.460 0.075 0.000 1.327 95 W HN 0.416 nan 8.180 nan 0.000 0.476 96 D N 5.234 125.476 120.400 -0.263 0.000 2.277 96 D HA 0.051 4.691 4.640 -0.001 0.000 0.249 96 D C 1.284 177.155 176.300 -0.716 0.000 1.134 96 D CA -0.099 53.657 54.000 -0.406 0.000 0.863 96 D CB 1.134 41.852 40.800 -0.137 0.000 1.143 96 D HN 0.675 nan 8.370 nan 0.000 0.458 97 R N 2.957 122.987 120.500 -0.782 0.000 2.148 97 R HA -0.068 4.272 4.340 -0.001 0.000 0.223 97 R C 0.143 176.328 176.300 -0.192 0.000 1.088 97 R CA 0.929 56.620 56.100 -0.681 0.000 0.985 97 R CB 0.295 30.265 30.300 -0.550 0.000 0.880 97 R HN 0.387 nan 8.270 nan 0.000 0.451 98 D N 0.001 120.317 120.400 -0.140 0.000 2.358 98 D HA 0.085 4.724 4.640 -0.001 0.000 0.224 98 D C -0.099 176.199 176.300 -0.004 0.000 1.123 98 D CA 0.213 54.189 54.000 -0.039 0.000 0.833 98 D CB 0.626 41.402 40.800 -0.039 0.000 0.946 98 D HN 0.183 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.603 119.600 0.005 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.614 32.600 0.024 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411