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 3h9h_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.316 176.300 0.026 0.000 1.140 0 M CA 0.000 55.308 55.300 0.013 0.000 0.988 0 M CB 0.000 32.615 32.600 0.024 0.000 1.302 1 I N 2.187 122.763 120.570 0.010 0.000 2.752 1 I HA -0.057 4.114 4.170 0.003 0.000 0.289 1 I C -0.156 176.023 176.117 0.103 0.000 1.197 1 I CA 1.004 62.313 61.300 0.015 0.000 1.432 1 I CB 0.226 38.174 38.000 -0.086 0.000 1.359 1 I HN 0.537 nan 8.210 nan 0.000 0.571 2 Q N 7.121 126.997 119.800 0.127 0.000 2.275 2 Q HA 0.478 4.820 4.340 0.003 0.000 0.266 2 Q C -1.208 174.918 176.000 0.211 0.000 1.002 2 Q CA -0.777 55.151 55.803 0.208 0.000 0.761 2 Q CB 2.552 31.381 28.738 0.151 0.000 1.255 2 Q HN 0.572 nan 8.270 nan 0.000 0.446 3 R N 1.010 121.685 120.500 0.291 0.000 2.670 3 R HA 0.533 4.875 4.340 0.003 0.000 0.289 3 R C -0.640 175.789 176.300 0.215 0.000 0.965 3 R CA -0.735 55.496 56.100 0.218 0.000 0.899 3 R CB 1.900 32.312 30.300 0.188 0.000 1.173 3 R HN 0.377 nan 8.270 nan 0.000 0.456 4 T N 4.454 119.090 114.554 0.137 0.000 2.869 4 T HA 0.207 4.559 4.350 0.003 0.000 0.295 4 T C -2.122 172.590 174.700 0.020 0.000 0.987 4 T CA -1.280 60.865 62.100 0.076 0.000 1.109 4 T CB 0.857 69.772 68.868 0.078 0.000 0.932 4 T HN 0.348 nan 8.240 nan 0.000 0.518 5 P HA 0.160 nan 4.420 nan 0.000 0.267 5 P C -0.399 176.900 177.300 -0.002 0.000 1.205 5 P CA -0.277 62.788 63.100 -0.057 0.000 0.765 5 P CB 0.631 32.132 31.700 -0.332 0.000 0.828 6 K N 3.005 123.433 120.400 0.047 0.000 2.185 6 K HA 0.511 4.833 4.320 0.003 0.000 0.271 6 K C 0.102 176.721 176.600 0.032 0.000 1.013 6 K CA -0.490 55.823 56.287 0.043 0.000 0.943 6 K CB 0.603 33.138 32.500 0.059 0.000 0.998 6 K HN 0.450 nan 8.250 nan 0.000 0.468 7 I N 2.105 122.708 120.570 0.056 0.000 2.534 7 I HA 0.169 4.341 4.170 0.003 0.000 0.288 7 I C -0.780 175.427 176.117 0.151 0.000 1.077 7 I CA -0.620 60.726 61.300 0.078 0.000 1.051 7 I CB 2.054 40.079 38.000 0.041 0.000 1.234 7 I HN 0.408 nan 8.210 nan 0.000 0.425 8 Q N 5.297 125.251 119.800 0.257 0.000 2.340 8 Q HA 0.662 5.004 4.340 0.003 0.000 0.268 8 Q C -1.359 174.935 176.000 0.489 0.000 1.031 8 Q CA -0.904 55.105 55.803 0.343 0.000 0.804 8 Q CB 3.544 32.468 28.738 0.310 0.000 1.286 8 Q HN 0.394 nan 8.270 nan 0.000 0.448 9 V N 3.426 123.611 119.914 0.450 0.000 2.448 9 V HA 0.646 4.768 4.120 0.003 0.000 0.295 9 V C -0.958 175.496 176.094 0.600 0.000 1.025 9 V CA -0.708 61.828 62.300 0.394 0.000 0.859 9 V CB 0.300 32.305 31.823 0.302 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.431 10 Y N 1.421 121.847 120.300 0.209 0.000 2.741 10 Y HA 0.748 5.299 4.550 0.002 0.000 0.339 10 Y C -0.356 175.601 175.900 0.094 0.000 1.226 10 Y CA -1.242 57.045 58.100 0.311 0.000 1.072 10 Y CB 0.831 39.427 38.460 0.227 0.000 1.331 10 Y HN 0.576 nan 8.280 nan 0.000 0.453 11 S N 0.630 116.542 115.700 0.354 0.000 2.651 11 S HA 0.449 4.921 4.470 0.003 0.000 0.291 11 S C 0.790 175.516 174.600 0.210 0.000 1.141 11 S CA -0.480 57.822 58.200 0.170 0.000 1.027 11 S CB 2.169 65.596 63.200 0.378 0.000 1.043 11 S HN 1.028 nan 8.310 nan 0.000 0.530 12 R N 0.598 121.167 120.500 0.116 0.000 2.081 12 R HA -0.067 4.275 4.340 0.003 0.000 0.235 12 R C 0.143 176.318 176.300 -0.209 0.000 1.131 12 R CA 1.276 57.348 56.100 -0.046 0.000 0.960 12 R CB -0.151 30.091 30.300 -0.095 0.000 0.856 12 R HN 0.773 nan 8.270 nan 0.000 0.436 13 H N -0.527 118.645 119.070 0.169 0.000 2.670 13 H HA 0.326 4.883 4.556 0.001 0.000 0.361 13 H C -2.344 173.083 175.328 0.164 0.000 1.169 13 H CA -2.627 53.501 56.048 0.134 0.000 1.198 13 H CB 1.492 31.316 29.762 0.104 0.000 1.700 13 H HN 0.017 nan 8.280 nan 0.000 0.542 14 P HA -0.039 nan 4.420 nan 0.000 0.261 14 P C -0.595 176.835 177.300 0.218 0.000 1.173 14 P CA 0.153 63.378 63.100 0.208 0.000 0.760 14 P CB 0.206 31.992 31.700 0.144 0.000 0.783 15 A N 4.054 127.033 122.820 0.265 0.000 2.451 15 A HA 0.195 4.517 4.320 0.003 0.000 0.266 15 A C 0.171 177.843 177.584 0.146 0.000 1.119 15 A CA 0.053 52.250 52.037 0.267 0.000 0.786 15 A CB -0.228 19.076 19.000 0.506 0.000 1.061 15 A HN 0.539 nan 8.150 nan 0.000 0.503 16 E N 2.545 122.788 120.200 0.073 0.000 2.224 16 E HA 0.199 4.551 4.350 0.003 0.000 0.265 16 E C -1.061 175.542 176.600 0.005 0.000 0.878 16 E CA -1.107 55.316 56.400 0.039 0.000 0.759 16 E CB 1.312 31.024 29.700 0.020 0.000 1.164 16 E HN 0.671 nan 8.360 nan 0.000 0.414 17 N N 1.312 120.024 118.700 0.020 0.000 2.447 17 N HA 0.084 4.826 4.740 0.003 0.000 0.263 17 N C 1.006 176.504 175.510 -0.019 0.000 1.226 17 N CA 1.304 54.359 53.050 0.009 0.000 0.906 17 N CB 1.027 39.533 38.487 0.031 0.000 1.060 17 N HN 0.927 nan 8.380 nan 0.000 0.468 18 G N 1.392 110.165 108.800 -0.045 0.000 2.199 18 G HA2 -0.276 3.686 3.960 0.003 0.000 0.254 18 G HA3 -0.276 3.686 3.960 0.003 0.000 0.254 18 G C -0.142 174.713 174.900 -0.074 0.000 0.982 18 G CA 0.012 45.082 45.100 -0.050 0.000 0.632 18 G HN 0.546 nan 8.290 nan 0.000 0.529 19 K N 1.379 121.721 120.400 -0.096 0.000 2.182 19 K HA 0.570 4.891 4.320 0.003 0.000 0.262 19 K C 0.560 177.061 176.600 -0.165 0.000 0.957 19 K CA 0.049 56.273 56.287 -0.105 0.000 0.842 19 K CB 1.792 34.245 32.500 -0.078 0.000 1.099 19 K HN 0.406 nan 8.250 nan 0.000 0.438 20 S N 2.358 117.971 115.700 -0.146 0.000 2.576 20 S HA 0.241 4.713 4.470 0.003 0.000 0.276 20 S C 0.053 174.573 174.600 -0.133 0.000 1.339 20 S CA -0.480 57.617 58.200 -0.171 0.000 1.039 20 S CB 0.727 63.855 63.200 -0.120 0.000 0.902 20 S HN 0.719 nan 8.310 nan 0.000 0.516 21 N N -0.339 118.282 118.700 -0.132 0.000 3.308 21 N HA 0.512 5.254 4.740 0.003 0.000 0.276 21 N C -2.243 173.381 175.510 0.190 0.000 1.533 21 N CA -0.690 52.422 53.050 0.103 0.000 0.878 21 N CB 1.026 39.485 38.487 -0.046 0.000 1.566 21 N HN 0.574 nan 8.380 nan 0.000 0.546 22 F N 0.810 120.923 119.950 0.271 0.000 2.540 22 F HA 0.524 5.050 4.527 -0.001 0.000 0.317 22 F C -0.083 175.697 175.800 -0.034 0.000 1.104 22 F CA -0.709 57.393 58.000 0.170 0.000 0.913 22 F CB 1.563 40.603 39.000 0.068 0.000 1.170 22 F HN 0.238 nan 8.300 nan 0.000 0.450 23 L N 4.549 125.579 121.223 -0.322 0.000 2.275 23 L HA 0.525 4.867 4.340 0.003 0.000 0.288 23 L C -0.905 175.723 176.870 -0.402 0.000 1.046 23 L CA -0.126 54.202 54.840 -0.854 0.000 0.805 23 L CB 0.366 41.483 42.059 -1.570 0.000 1.193 23 L HN 0.451 nan 8.230 nan 0.000 0.426 24 N N 3.529 121.930 118.700 -0.498 0.000 2.321 24 N HA 0.409 5.151 4.740 0.003 0.000 0.299 24 N C -1.473 173.825 175.510 -0.354 0.000 1.048 24 N CA -0.328 52.453 53.050 -0.448 0.000 0.836 24 N CB 1.849 39.737 38.487 -0.998 0.000 1.269 24 N HN 0.625 nan 8.380 nan 0.000 0.486 25 c N 3.791 122.374 118.600 -0.027 0.000 2.316 25 c HA 0.437 5.008 4.570 0.003 0.000 0.324 25 c C -1.014 173.270 174.090 0.324 0.000 1.226 25 c CA -0.757 55.645 56.329 0.122 0.000 1.450 25 c CB -1.325 41.226 42.510 0.069 0.000 2.123 25 c HN 0.664 nan 8.230 nan 0.000 0.454 26 Y N 6.707 127.180 120.300 0.289 0.000 2.353 26 Y HA 0.574 5.126 4.550 0.004 0.000 0.340 26 Y C -0.090 175.982 175.900 0.285 0.000 0.972 26 Y CA -0.633 57.674 58.100 0.345 0.000 1.157 26 Y CB 1.248 39.971 38.460 0.439 0.000 1.157 26 Y HN 0.662 nan 8.280 nan 0.000 0.495 27 V N 3.821 123.711 119.914 -0.041 0.000 2.417 27 V HA 0.921 5.043 4.120 0.003 0.000 0.291 27 V C -0.498 175.571 176.094 -0.041 0.000 1.024 27 V CA -0.256 62.004 62.300 -0.067 0.000 0.861 27 V CB 0.728 32.497 31.823 -0.090 0.000 0.985 27 V HN 0.839 nan 8.190 nan 0.000 0.436 28 S N 1.994 117.708 115.700 0.023 0.000 2.638 28 S HA 0.863 5.335 4.470 0.003 0.000 0.274 28 S C 0.633 175.367 174.600 0.223 0.000 1.157 28 S CA -0.029 58.228 58.200 0.094 0.000 0.826 28 S CB 1.284 64.368 63.200 -0.193 0.000 1.139 28 S HN 2.603 nan 8.310 nan 0.000 0.474 29 G N 0.265 109.154 108.800 0.148 0.000 2.155 29 G HA2 -0.195 3.767 3.960 0.003 0.000 0.257 29 G HA3 -0.195 3.767 3.960 0.003 0.000 0.257 29 G C -0.212 174.791 174.900 0.172 0.000 0.983 29 G CA 0.613 45.786 45.100 0.123 0.000 0.676 29 G HN 1.655 nan 8.290 nan 0.000 0.528 30 F N -0.621 119.377 119.950 0.081 0.000 2.440 30 F HA 0.917 5.445 4.527 0.002 0.000 0.328 30 F C 0.082 176.060 175.800 0.295 0.000 1.070 30 F CA -1.811 56.211 58.000 0.036 0.000 1.011 30 F CB 1.405 40.237 39.000 -0.279 0.000 1.226 30 F HN 0.185 nan 8.300 nan 0.000 0.491 31 H N 1.179 120.504 119.070 0.424 0.000 3.123 31 H HA 0.291 4.848 4.556 0.003 0.000 0.346 31 H C -2.983 172.644 175.328 0.499 0.000 1.138 31 H CA -1.339 54.976 56.048 0.444 0.000 1.273 31 H CB 3.017 32.905 29.762 0.210 0.000 1.926 31 H HN 0.483 nan 8.280 nan 0.000 0.524 32 P HA 0.024 nan 4.420 nan 0.000 0.288 32 P C 0.585 177.980 177.300 0.159 0.000 1.291 32 P CA -0.047 63.127 63.100 0.125 0.000 0.766 32 P CB 0.829 32.596 31.700 0.110 0.000 1.242 33 S N -2.976 112.606 115.700 -0.197 0.000 2.524 33 S HA 0.037 4.509 4.470 0.003 0.000 0.216 33 S C 0.348 174.951 174.600 0.005 0.000 0.987 33 S CA -0.032 57.925 58.200 -0.405 0.000 0.909 33 S CB -0.826 61.636 63.200 -1.229 0.000 0.781 33 S HN 0.266 nan 8.310 nan 0.000 0.521 34 D N 1.861 122.258 120.400 -0.004 0.000 2.434 34 D HA 0.468 5.110 4.640 0.003 0.000 0.252 34 D C -0.519 175.806 176.300 0.042 0.000 1.185 34 D CA 0.518 54.510 54.000 -0.013 0.000 0.886 34 D CB 0.594 41.361 40.800 -0.056 0.000 1.148 34 D HN 0.425 nan 8.370 nan 0.000 0.483 35 I N 0.957 121.520 120.570 -0.012 0.000 2.913 35 I HA 0.243 4.415 4.170 0.003 0.000 0.302 35 I C -1.234 174.809 176.117 -0.123 0.000 1.246 35 I CA -0.709 60.540 61.300 -0.085 0.000 1.010 35 I CB 1.889 39.681 38.000 -0.346 0.000 1.259 35 I HN 0.135 nan 8.210 nan 0.000 0.434 36 E N 5.368 125.472 120.200 -0.160 0.000 2.210 36 E HA 0.633 4.985 4.350 0.003 0.000 0.266 36 E C -1.594 174.830 176.600 -0.294 0.000 0.883 36 E CA -0.779 55.514 56.400 -0.178 0.000 0.761 36 E CB 2.917 32.544 29.700 -0.121 0.000 1.156 36 E HN 0.258 nan 8.360 nan 0.000 0.412 37 V N 3.186 122.827 119.914 -0.454 0.000 2.623 37 V HA 0.317 4.439 4.120 0.003 0.000 0.304 37 V C -0.932 174.872 176.094 -0.483 0.000 1.054 37 V CA -0.877 61.038 62.300 -0.642 0.000 0.882 37 V CB 2.020 33.033 31.823 -1.349 0.000 1.002 37 V HN 0.679 nan 8.190 nan 0.000 0.424 38 D N 4.037 124.274 120.400 -0.273 0.000 2.619 38 D HA 0.601 5.243 4.640 0.003 0.000 0.241 38 D C -0.739 175.501 176.300 -0.100 0.000 1.087 38 D CA -0.351 53.563 54.000 -0.144 0.000 0.851 38 D CB 3.051 43.798 40.800 -0.088 0.000 1.474 38 D HN 0.292 nan 8.370 nan 0.000 0.478 39 L N 1.543 122.737 121.223 -0.049 0.000 2.325 39 L HA 0.487 4.829 4.340 0.003 0.000 0.279 39 L C -0.223 176.647 176.870 -0.001 0.000 1.054 39 L CA -0.654 54.170 54.840 -0.025 0.000 0.804 39 L CB 0.977 43.018 42.059 -0.030 0.000 1.200 39 L HN 0.113 nan 8.230 nan 0.000 0.436 40 L N 3.259 124.493 121.223 0.020 0.000 2.365 40 L HA 0.563 4.904 4.340 0.003 0.000 0.273 40 L C -0.425 176.441 176.870 -0.006 0.000 1.000 40 L CA -0.678 54.165 54.840 0.006 0.000 0.819 40 L CB 2.020 44.075 42.059 -0.008 0.000 1.284 40 L HN 0.515 nan 8.230 nan 0.000 0.418 41 K N 3.162 123.515 120.400 -0.077 0.000 2.394 41 K HA 0.283 4.605 4.320 0.003 0.000 0.260 41 K C -0.487 175.983 176.600 -0.218 0.000 0.967 41 K CA -0.530 55.582 56.287 -0.292 0.000 0.855 41 K CB 0.754 33.159 32.500 -0.159 0.000 1.101 41 K HN 0.643 nan 8.250 nan 0.000 0.433 42 N N 3.328 121.873 118.700 -0.258 0.000 2.699 42 N HA -0.230 4.512 4.740 0.003 0.000 0.256 42 N C 0.576 176.041 175.510 -0.075 0.000 0.993 42 N CA 1.515 54.485 53.050 -0.133 0.000 0.759 42 N CB -1.244 37.179 38.487 -0.107 0.000 0.906 42 N HN 1.116 nan 8.380 nan 0.000 0.541 43 G N -1.163 107.599 108.800 -0.062 0.000 2.212 43 G HA2 -0.337 3.625 3.960 0.003 0.000 0.266 43 G HA3 -0.337 3.625 3.960 0.003 0.000 0.266 43 G C -0.134 174.747 174.900 -0.031 0.000 0.978 43 G CA 0.774 45.853 45.100 -0.035 0.000 0.632 43 G HN 0.581 nan 8.290 nan 0.000 0.537 44 E N 0.083 120.260 120.200 -0.038 0.000 2.191 44 E HA 0.464 4.816 4.350 0.003 0.000 0.274 44 E C 0.318 176.905 176.600 -0.020 0.000 0.948 44 E CA -0.959 55.425 56.400 -0.026 0.000 0.802 44 E CB 1.367 31.052 29.700 -0.025 0.000 1.137 44 E HN 0.266 nan 8.360 nan 0.000 0.397 45 R N 3.118 123.609 120.500 -0.015 0.000 2.421 45 R HA 0.100 4.442 4.340 0.003 0.000 0.305 45 R C -0.235 176.064 176.300 -0.002 0.000 1.039 45 R CA -0.093 56.001 56.100 -0.011 0.000 1.003 45 R CB 0.145 30.437 30.300 -0.013 0.000 0.959 45 R HN 0.488 nan 8.270 nan 0.000 0.427 46 I N 5.010 125.584 120.570 0.005 0.000 2.517 46 I HA -0.061 4.111 4.170 0.003 0.000 0.285 46 I C 1.167 177.289 176.117 0.008 0.000 1.106 46 I CA 0.301 61.609 61.300 0.015 0.000 1.402 46 I CB 1.201 39.217 38.000 0.027 0.000 1.399 46 I HN 0.733 nan 8.210 nan 0.000 0.535 47 E N 4.338 124.542 120.200 0.007 0.000 2.107 47 E HA -0.101 4.250 4.350 0.003 0.000 0.191 47 E C 0.866 177.467 176.600 0.001 0.000 0.982 47 E CA 0.804 57.206 56.400 0.004 0.000 0.809 47 E CB 0.183 29.884 29.700 0.003 0.000 0.756 47 E HN 0.385 nan 8.360 nan 0.000 0.459 48 K N 1.791 122.188 120.400 -0.005 0.000 2.187 48 K HA 0.172 4.493 4.320 0.003 0.000 0.242 48 K C -1.442 175.138 176.600 -0.035 0.000 1.179 48 K CA -0.118 56.158 56.287 -0.018 0.000 1.097 48 K CB 0.212 32.702 32.500 -0.018 0.000 1.634 48 K HN -0.129 nan 8.250 nan 0.000 0.335 49 V N 3.191 123.085 119.914 -0.033 0.000 2.540 49 V HA 0.302 4.424 4.120 0.003 0.000 0.302 49 V C -0.213 175.798 176.094 -0.137 0.000 1.035 49 V CA -0.856 61.412 62.300 -0.053 0.000 0.873 49 V CB 1.836 33.687 31.823 0.046 0.000 0.992 49 V HN 0.588 nan 8.190 nan 0.000 0.428 50 E N 2.556 122.511 120.200 -0.408 0.000 2.264 50 E HA 0.703 5.055 4.350 0.003 0.000 0.260 50 E C -1.343 174.854 176.600 -0.672 0.000 0.961 50 E CA -0.764 55.279 56.400 -0.596 0.000 0.834 50 E CB 2.398 31.607 29.700 -0.819 0.000 1.230 50 E HN 0.969 nan 8.360 nan 0.000 0.412 51 H N -2.491 116.275 119.070 -0.507 0.000 2.985 51 H HA 0.441 5.000 4.556 0.005 0.000 0.360 51 H C -0.658 174.607 175.328 -0.105 0.000 1.221 51 H CA -1.041 54.719 56.048 -0.479 0.000 1.121 51 H CB 0.851 29.918 29.762 -1.158 0.000 1.854 51 H HN 0.425 nan 8.280 nan 0.000 0.551 52 S N 0.309 116.108 115.700 0.165 0.000 2.608 52 S HA 0.133 4.604 4.470 0.003 0.000 0.261 52 S C -0.328 174.361 174.600 0.148 0.000 1.314 52 S CA -0.788 57.510 58.200 0.163 0.000 0.992 52 S CB 0.406 63.730 63.200 0.206 0.000 0.935 52 S HN 0.673 nan 8.310 nan 0.000 0.564 53 D N 0.938 121.391 120.400 0.088 0.000 2.351 53 D HA 0.190 4.832 4.640 0.003 0.000 0.251 53 D C 0.076 176.407 176.300 0.050 0.000 1.137 53 D CA -0.343 53.699 54.000 0.069 0.000 0.879 53 D CB 0.599 41.417 40.800 0.030 0.000 1.181 53 D HN 0.467 nan 8.370 nan 0.000 0.448 54 L N 2.252 123.506 121.223 0.052 0.000 2.601 54 L HA 0.017 4.359 4.340 0.003 0.000 0.277 54 L C 0.246 177.099 176.870 -0.028 0.000 1.219 54 L CA 1.076 55.926 54.840 0.016 0.000 0.915 54 L CB 0.140 42.203 42.059 0.008 0.000 1.160 54 L HN 0.302 nan 8.230 nan 0.000 0.494 55 S N 3.704 119.284 115.700 -0.200 0.000 2.720 55 S HA 0.896 5.368 4.470 0.003 0.000 0.287 55 S C -1.118 173.226 174.600 -0.427 0.000 1.168 55 S CA -0.438 57.511 58.200 -0.419 0.000 0.832 55 S CB 0.923 63.748 63.200 -0.624 0.000 1.166 55 S HN 0.537 nan 8.310 nan 0.000 0.493 56 F N -0.865 118.890 119.950 -0.325 0.000 2.685 56 F HA 0.829 5.359 4.527 0.005 0.000 0.315 56 F C -0.215 175.632 175.800 0.077 0.000 1.126 56 F CA -0.958 56.920 58.000 -0.203 0.000 0.950 56 F CB 0.839 39.632 39.000 -0.345 0.000 1.360 56 F HN 0.397 nan 8.300 nan 0.000 0.469 57 S N 0.154 116.060 115.700 0.343 0.000 2.713 57 S HA 0.328 4.799 4.470 0.003 0.000 0.277 57 S C 0.870 175.476 174.600 0.010 0.000 1.168 57 S CA -0.799 57.511 58.200 0.184 0.000 0.994 57 S CB 1.402 64.678 63.200 0.126 0.000 1.054 57 S HN 0.700 nan 8.310 nan 0.000 0.555 58 K N 1.041 121.378 120.400 -0.104 0.000 2.147 58 K HA -0.130 4.192 4.320 0.003 0.000 0.205 58 K C 1.020 177.351 176.600 -0.449 0.000 1.049 58 K CA 1.564 57.691 56.287 -0.267 0.000 0.936 58 K CB -0.180 32.214 32.500 -0.178 0.000 0.722 58 K HN 0.608 nan 8.250 nan 0.000 0.446 59 D N -1.481 118.761 120.400 -0.263 0.000 2.324 59 D HA -0.138 4.504 4.640 0.003 0.000 0.235 59 D C -0.241 175.969 176.300 -0.149 0.000 1.095 59 D CA 0.057 53.922 54.000 -0.226 0.000 0.871 59 D CB -0.473 40.288 40.800 -0.064 0.000 0.906 59 D HN 0.433 nan 8.370 nan 0.000 0.522 60 W N -0.266 120.981 121.300 -0.089 0.000 1.440 60 W HA -0.284 4.378 4.660 0.003 0.000 0.242 60 W C 0.387 176.658 176.519 -0.413 0.000 0.991 60 W CA 0.445 57.591 57.345 -0.332 0.000 0.407 60 W CB -2.363 26.857 29.460 -0.401 0.000 1.999 60 W HN 0.207 nan 8.180 nan 0.000 1.219 61 S N 0.968 116.636 115.700 -0.054 0.000 2.565 61 S HA 0.601 5.072 4.470 0.003 0.000 0.276 61 S C -0.157 174.300 174.600 -0.238 0.000 1.326 61 S CA -0.625 57.517 58.200 -0.096 0.000 1.045 61 S CB 0.787 63.998 63.200 0.019 0.000 0.918 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.801 121.553 119.950 -0.329 0.000 2.380 62 F HA 0.538 5.066 4.527 0.002 0.000 0.325 62 F C 0.276 175.762 175.800 -0.523 0.000 1.136 62 F CA -0.569 57.091 58.000 -0.568 0.000 1.171 62 F CB 0.663 39.036 39.000 -1.045 0.000 1.230 62 F HN 0.759 nan 8.300 nan 0.000 0.554 63 Y N -0.449 119.849 120.300 -0.004 0.000 2.534 63 Y HA 0.831 5.382 4.550 0.002 0.000 0.345 63 Y C -2.016 174.045 175.900 0.269 0.000 1.031 63 Y CA -1.787 56.383 58.100 0.117 0.000 1.022 63 Y CB 1.135 39.641 38.460 0.076 0.000 1.292 63 Y HN 0.475 nan 8.280 nan 0.000 0.459 64 L N 3.784 125.297 121.223 0.483 0.000 2.434 64 L HA 0.532 4.874 4.340 0.003 0.000 0.260 64 L C -1.681 175.503 176.870 0.523 0.000 0.983 64 L CA -1.117 53.980 54.840 0.429 0.000 0.820 64 L CB 2.639 44.941 42.059 0.405 0.000 1.361 64 L HN 0.756 nan 8.230 nan 0.000 0.410 65 L N 2.146 123.657 121.223 0.479 0.000 2.305 65 L HA 0.538 4.879 4.340 0.003 0.000 0.284 65 L C -1.331 175.769 176.870 0.383 0.000 1.013 65 L CA 0.065 55.215 54.840 0.517 0.000 0.819 65 L CB 0.880 43.184 42.059 0.408 0.000 1.227 65 L HN 0.258 nan 8.230 nan 0.000 0.417 66 Y N 5.300 125.780 120.300 0.299 0.000 2.361 66 Y HA 0.625 5.177 4.550 0.004 0.000 0.332 66 Y C -0.537 175.492 175.900 0.214 0.000 1.101 66 Y CA -0.074 58.153 58.100 0.212 0.000 1.137 66 Y CB 1.437 39.949 38.460 0.086 0.000 1.207 66 Y HN 0.600 nan 8.280 nan 0.000 0.463 67 Y N -1.171 119.219 120.300 0.150 0.000 2.624 67 Y HA 0.766 5.318 4.550 0.002 0.000 0.334 67 Y C -1.009 174.958 175.900 0.112 0.000 1.155 67 Y CA -1.291 56.862 58.100 0.089 0.000 1.046 67 Y CB 1.784 40.299 38.460 0.092 0.000 1.316 67 Y HN 0.534 nan 8.280 nan 0.000 0.457 68 T N 0.914 115.594 114.554 0.210 0.000 2.957 68 T HA 0.272 4.624 4.350 0.003 0.000 0.336 68 T C -1.666 172.983 174.700 -0.084 0.000 1.462 68 T CA -0.759 61.376 62.100 0.059 0.000 1.073 68 T CB 1.469 70.310 68.868 -0.044 0.000 1.319 68 T HN 0.804 nan 8.240 nan 0.000 0.485 69 E N 2.260 122.264 120.200 -0.327 0.000 2.384 69 E HA 0.453 4.805 4.350 0.003 0.000 0.266 69 E C -0.640 175.868 176.600 -0.152 0.000 1.012 69 E CA 0.080 56.121 56.400 -0.599 0.000 0.901 69 E CB 0.394 29.772 29.700 -0.538 0.000 0.967 69 E HN 0.402 nan 8.360 nan 0.000 0.435 70 F N -0.847 118.860 119.950 -0.404 0.000 2.645 70 F HA 0.488 5.015 4.527 0.001 0.000 0.310 70 F C -1.109 174.539 175.800 -0.252 0.000 1.102 70 F CA -1.371 56.442 58.000 -0.312 0.000 0.952 70 F CB 1.254 39.968 39.000 -0.477 0.000 1.326 70 F HN 0.045 nan 8.300 nan 0.000 0.456 71 T N 4.365 118.674 114.554 -0.407 0.000 2.912 71 T HA 0.457 4.809 4.350 0.003 0.000 0.326 71 T C -2.784 171.647 174.700 -0.450 0.000 1.080 71 T CA -1.085 60.739 62.100 -0.460 0.000 1.000 71 T CB 1.065 69.816 68.868 -0.195 0.000 1.008 71 T HN 0.438 nan 8.240 nan 0.000 0.473 72 P HA 0.328 nan 4.420 nan 0.000 0.272 72 P C -0.160 177.142 177.300 0.004 0.000 1.223 72 P CA -0.200 62.752 63.100 -0.248 0.000 0.784 72 P CB 0.770 32.363 31.700 -0.177 0.000 0.923 73 T N -3.078 111.572 114.554 0.160 0.000 2.804 73 T HA 0.267 4.618 4.350 0.003 0.000 0.290 73 T C 0.949 175.738 174.700 0.149 0.000 1.099 73 T CA -0.633 61.536 62.100 0.115 0.000 1.011 73 T CB 1.483 70.414 68.868 0.105 0.000 1.291 73 T HN 0.382 nan 8.240 nan 0.000 0.523 74 E N 0.307 120.566 120.200 0.099 0.000 2.150 74 E HA -0.113 4.239 4.350 0.003 0.000 0.193 74 E C 1.744 178.400 176.600 0.095 0.000 0.985 74 E CA 1.169 57.620 56.400 0.086 0.000 0.814 74 E CB 0.032 29.763 29.700 0.052 0.000 0.752 74 E HN 0.663 nan 8.360 nan 0.000 0.466 75 K N -0.470 119.986 120.400 0.095 0.000 2.360 75 K HA 0.086 4.408 4.320 0.003 0.000 0.196 75 K C -0.221 176.430 176.600 0.086 0.000 1.049 75 K CA -0.190 56.142 56.287 0.075 0.000 1.049 75 K CB 0.417 32.946 32.500 0.047 0.000 0.881 75 K HN -0.145 nan 8.250 nan 0.000 0.542 76 D N 3.303 123.782 120.400 0.132 0.000 2.390 76 D HA 0.076 4.718 4.640 0.003 0.000 0.249 76 D C -0.668 175.694 176.300 0.103 0.000 1.144 76 D CA 0.411 54.459 54.000 0.081 0.000 0.880 76 D CB 1.137 42.019 40.800 0.137 0.000 1.182 76 D HN 0.201 nan 8.370 nan 0.000 0.451 77 E N 1.691 121.852 120.200 -0.065 0.000 2.197 77 E HA 0.314 4.666 4.350 0.003 0.000 0.281 77 E C -0.731 175.747 176.600 -0.203 0.000 0.995 77 E CA -0.527 55.879 56.400 0.009 0.000 0.808 77 E CB 1.111 30.820 29.700 0.014 0.000 1.093 77 E HN 0.343 nan 8.360 nan 0.000 0.394 78 Y N 0.647 121.120 120.300 0.288 0.000 2.524 78 Y HA 0.699 5.252 4.550 0.004 0.000 0.344 78 Y C 0.090 176.101 175.900 0.186 0.000 1.012 78 Y CA -0.780 57.432 58.100 0.186 0.000 1.068 78 Y CB 2.227 40.725 38.460 0.065 0.000 1.249 78 Y HN 0.593 nan 8.280 nan 0.000 0.468 79 A N 0.523 123.475 122.820 0.220 0.000 2.610 79 A HA 0.681 5.003 4.320 0.003 0.000 0.291 79 A C -1.880 175.752 177.584 0.079 0.000 1.086 79 A CA -0.748 51.380 52.037 0.151 0.000 0.677 79 A CB 1.132 20.188 19.000 0.093 0.000 1.278 79 A HN 0.840 nan 8.150 nan 0.000 0.414 80 c N 0.618 119.253 118.600 0.059 0.000 2.417 80 c HA 0.869 5.440 4.570 0.003 0.000 0.324 80 c C -0.069 174.010 174.090 -0.019 0.000 1.240 80 c CA -0.462 55.869 56.329 0.003 0.000 1.632 80 c CB 0.707 43.222 42.510 0.010 0.000 2.241 80 c HN 0.918 nan 8.230 nan 0.000 0.499 81 R N 4.658 125.121 120.500 -0.061 0.000 2.409 81 R HA 0.739 5.081 4.340 0.003 0.000 0.313 81 R C -1.766 174.464 176.300 -0.118 0.000 0.953 81 R CA -0.311 55.748 56.100 -0.067 0.000 0.849 81 R CB 1.301 31.569 30.300 -0.054 0.000 1.171 81 R HN 0.656 nan 8.270 nan 0.000 0.458 82 V N 4.248 124.097 119.914 -0.109 0.000 2.555 82 V HA 0.432 4.554 4.120 0.003 0.000 0.302 82 V C -0.539 175.493 176.094 -0.102 0.000 1.038 82 V CA -0.923 61.287 62.300 -0.149 0.000 0.887 82 V CB 1.776 33.503 31.823 -0.159 0.000 0.991 82 V HN 0.729 nan 8.190 nan 0.000 0.434 83 N N 2.290 120.928 118.700 -0.104 0.000 2.238 83 N HA 0.537 5.279 4.740 0.003 0.000 0.302 83 N C -1.286 174.220 175.510 -0.007 0.000 1.072 83 N CA -0.447 52.573 53.050 -0.050 0.000 0.792 83 N CB 1.802 40.257 38.487 -0.054 0.000 1.425 83 N HN 0.917 nan 8.380 nan 0.000 0.478 84 H N 1.544 120.555 119.070 -0.099 0.000 3.014 84 H HA 0.195 4.752 4.556 0.003 0.000 0.337 84 H C -0.069 175.239 175.328 -0.033 0.000 1.320 84 H CA -0.509 55.488 56.048 -0.086 0.000 1.128 84 H CB 1.611 31.306 29.762 -0.111 0.000 1.862 84 H HN 0.257 nan 8.280 nan 0.000 0.536 85 V N 2.300 121.892 119.914 -0.537 0.000 2.568 85 V HA -0.218 3.903 4.120 0.003 0.000 0.253 85 V C 2.091 178.148 176.094 -0.061 0.000 1.072 85 V CA 3.011 65.151 62.300 -0.267 0.000 1.084 85 V CB -0.617 31.034 31.823 -0.288 0.000 0.676 85 V HN 0.893 nan 8.190 nan 0.000 0.469 86 T N -2.247 112.369 114.554 0.103 0.000 3.113 86 T HA 0.183 4.535 4.350 0.003 0.000 0.256 86 T C 0.517 175.281 174.700 0.108 0.000 1.131 86 T CA 0.159 62.357 62.100 0.163 0.000 1.074 86 T CB -0.332 68.709 68.868 0.288 0.000 0.944 86 T HN 0.346 nan 8.240 nan 0.000 0.516 87 L N 2.197 123.471 121.223 0.086 0.000 2.307 87 L HA 0.410 4.752 4.340 0.003 0.000 0.284 87 L C 1.456 178.339 176.870 0.022 0.000 1.023 87 L CA -0.754 54.115 54.840 0.050 0.000 0.810 87 L CB 1.831 43.917 42.059 0.045 0.000 1.231 87 L HN 0.157 nan 8.230 nan 0.000 0.423 88 S N 1.358 117.068 115.700 0.016 0.000 2.453 88 S HA -0.040 4.431 4.470 0.003 0.000 0.231 88 S C 0.404 175.004 174.600 0.000 0.000 1.005 88 S CA 0.126 58.330 58.200 0.007 0.000 0.949 88 S CB -0.131 63.074 63.200 0.008 0.000 0.774 88 S HN 0.754 nan 8.310 nan 0.000 0.510 89 Q N -0.662 119.138 119.800 0.001 0.000 2.482 89 Q HA 0.551 4.893 4.340 0.003 0.000 0.286 89 Q C -3.533 172.462 176.000 -0.008 0.000 1.007 89 Q CA -2.538 53.261 55.803 -0.006 0.000 0.801 89 Q CB 0.406 29.141 28.738 -0.005 0.000 1.455 89 Q HN -0.097 nan 8.270 nan 0.000 0.398 90 P HA -0.043 nan 4.420 nan 0.000 0.261 90 P C -1.148 176.141 177.300 -0.018 0.000 1.183 90 P CA 0.301 63.386 63.100 -0.024 0.000 0.761 90 P CB 0.379 32.061 31.700 -0.031 0.000 0.785 91 K N 4.175 124.563 120.400 -0.020 0.000 2.227 91 K HA 0.359 4.681 4.320 0.003 0.000 0.280 91 K C -0.558 176.034 176.600 -0.013 0.000 1.041 91 K CA -0.432 55.848 56.287 -0.012 0.000 0.905 91 K CB 0.239 32.734 32.500 -0.009 0.000 1.068 91 K HN 0.391 nan 8.250 nan 0.000 0.470 92 I N 4.865 125.435 120.570 -0.000 0.000 2.339 92 I HA 0.209 4.380 4.170 0.003 0.000 0.290 92 I C -0.734 175.400 176.117 0.029 0.000 0.994 92 I CA -1.104 60.202 61.300 0.009 0.000 1.191 92 I CB 1.822 39.828 38.000 0.010 0.000 1.343 92 I HN 0.270 nan 8.210 nan 0.000 0.458 93 V N 6.861 126.802 119.914 0.044 0.000 2.409 93 V HA 0.297 4.419 4.120 0.003 0.000 0.291 93 V C 0.114 176.272 176.094 0.107 0.000 1.020 93 V CA -0.963 61.381 62.300 0.073 0.000 0.848 93 V CB 1.520 33.394 31.823 0.085 0.000 0.990 93 V HN 0.642 nan 8.190 nan 0.000 0.430 94 K N 3.213 123.679 120.400 0.111 0.000 2.270 94 K HA 0.168 4.490 4.320 0.003 0.000 0.276 94 K C -0.488 176.250 176.600 0.230 0.000 1.023 94 K CA -0.414 55.966 56.287 0.154 0.000 0.955 94 K CB 1.043 33.606 32.500 0.105 0.000 0.975 94 K HN 0.673 nan 8.250 nan 0.000 0.471 95 W N 4.073 125.436 121.300 0.106 0.000 2.303 95 W HA 0.025 4.687 4.660 0.005 0.000 0.318 95 W C -0.468 176.129 176.519 0.131 0.000 1.362 95 W CA -0.013 57.407 57.345 0.126 0.000 1.234 95 W CB 0.326 29.876 29.460 0.151 0.000 1.248 95 W HN 0.436 nan 8.180 nan 0.000 0.546 96 D N 5.872 126.034 120.400 -0.397 0.000 2.408 96 D HA 0.157 4.799 4.640 0.003 0.000 0.243 96 D C 1.390 177.245 176.300 -0.743 0.000 1.075 96 D CA -0.545 53.154 54.000 -0.501 0.000 0.832 96 D CB 1.288 41.979 40.800 -0.181 0.000 1.162 96 D HN 0.651 nan 8.370 nan 0.000 0.515 97 R N 2.427 122.386 120.500 -0.902 0.000 2.237 97 R HA -0.048 4.294 4.340 0.003 0.000 0.219 97 R C -0.497 175.725 176.300 -0.131 0.000 1.080 97 R CA 0.772 56.533 56.100 -0.565 0.000 0.995 97 R CB 0.035 30.050 30.300 -0.475 0.000 0.875 97 R HN 0.214 nan 8.270 nan 0.000 0.462 98 D N 0.562 120.883 120.400 -0.130 0.000 2.358 98 D HA 0.207 4.849 4.640 0.003 0.000 0.224 98 D C 0.462 176.754 176.300 -0.015 0.000 1.123 98 D CA 0.328 54.302 54.000 -0.043 0.000 0.833 98 D CB 0.265 41.036 40.800 -0.048 0.000 0.946 98 D HN 0.289 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.482 4.480 0.003 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411