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 2ihc_1_B DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXSV FAYESSVHST NVLLSLNDQR KKDVLCDVTI FVEGQRFRAH DATA SEQUENCE RSVLAACSSY FHSRIVGQXX XELNITLPEE VTVKGFEPLI QFAYTAKLIL DATA SEQUENCE SKENVDEVCK CVEFLSVHNI EE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.607 174.600 0.011 0.000 1.055 -1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 -1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 8 V N 2.121 122.088 119.914 0.088 0.000 3.048 8 V HA 0.781 4.902 4.120 0.002 0.000 0.303 8 V C -2.144 174.072 176.094 0.204 0.000 1.214 8 V CA -0.639 61.725 62.300 0.106 0.000 0.984 8 V CB 2.473 34.331 31.823 0.059 0.000 1.054 8 V HN 0.403 nan 8.190 nan 0.000 0.430 9 F N 3.026 122.988 119.950 0.021 0.000 2.605 9 F HA 0.778 5.306 4.527 0.001 0.000 0.320 9 F C -0.277 175.551 175.800 0.047 0.000 1.159 9 F CA -0.483 57.537 58.000 0.033 0.000 0.999 9 F CB 1.589 40.612 39.000 0.040 0.000 1.258 9 F HN 0.597 nan 8.300 nan 0.000 0.464 10 A N 5.850 128.227 122.820 -0.738 0.000 2.341 10 A HA 0.431 4.752 4.320 0.002 0.000 0.326 10 A C -1.710 175.405 177.584 -0.782 0.000 1.402 10 A CA -0.409 51.309 52.037 -0.532 0.000 0.957 10 A CB -0.449 18.343 19.000 -0.348 0.000 1.151 10 A HN 0.739 nan 8.150 nan 0.000 0.533 11 Y N 2.183 122.211 120.300 -0.453 0.000 2.335 11 Y HA 0.431 4.982 4.550 0.001 0.000 0.331 11 Y C 0.051 175.876 175.900 -0.125 0.000 1.094 11 Y CA -0.014 57.988 58.100 -0.164 0.000 1.253 11 Y CB 0.781 39.330 38.460 0.148 0.000 1.203 11 Y HN 0.594 nan 8.280 nan 0.000 0.508 12 E N 4.038 123.696 120.200 -0.904 0.000 2.218 12 E HA 0.163 4.514 4.350 0.002 0.000 0.263 12 E C -1.384 174.764 176.600 -0.754 0.000 0.879 12 E CA -0.436 55.583 56.400 -0.635 0.000 0.762 12 E CB 1.994 31.482 29.700 -0.353 0.000 1.166 12 E HN 0.617 nan 8.360 nan 0.000 0.415 13 S N 1.323 116.734 115.700 -0.482 0.000 2.475 13 S HA 0.154 4.625 4.470 0.002 0.000 0.281 13 S C 1.092 175.638 174.600 -0.089 0.000 1.198 13 S CA -0.162 57.908 58.200 -0.218 0.000 1.063 13 S CB 0.605 63.808 63.200 0.006 0.000 0.972 13 S HN 0.495 nan 8.310 nan 0.000 0.486 14 S N 3.535 119.205 115.700 -0.050 0.000 2.524 14 S HA -0.010 4.461 4.470 0.002 0.000 0.216 14 S C 1.408 176.016 174.600 0.013 0.000 0.987 14 S CA 0.545 58.732 58.200 -0.021 0.000 0.909 14 S CB -0.239 62.948 63.200 -0.022 0.000 0.781 14 S HN 0.919 nan 8.310 nan 0.000 0.521 15 V N -1.549 118.392 119.914 0.044 0.000 3.431 15 V HA 0.265 4.386 4.120 0.002 0.000 0.253 15 V C 2.221 178.355 176.094 0.067 0.000 1.184 15 V CA 1.088 63.418 62.300 0.050 0.000 1.104 15 V CB -1.173 30.684 31.823 0.056 0.000 0.799 15 V HN 0.501 nan 8.190 nan 0.000 0.462 16 H N 3.190 122.262 119.070 0.003 0.000 2.289 16 H HA -0.199 4.358 4.556 0.001 0.000 0.296 16 H C 2.464 177.785 175.328 -0.012 0.000 1.091 16 H CA 2.997 59.048 56.048 0.006 0.000 1.274 16 H CB -0.318 29.452 29.762 0.013 0.000 1.364 16 H HN 0.665 nan 8.280 nan 0.000 0.490 17 S N -1.638 114.019 115.700 -0.072 0.000 2.368 17 S HA -0.160 4.310 4.470 0.002 0.000 0.224 17 S C 2.266 176.778 174.600 -0.147 0.000 1.029 17 S CA 1.476 59.585 58.200 -0.151 0.000 0.988 17 S CB -0.807 62.363 63.200 -0.051 0.000 0.838 17 S HN 0.499 nan 8.310 nan 0.000 0.462 18 T N 2.403 116.905 114.554 -0.087 0.000 2.803 18 T HA -0.048 4.303 4.350 0.002 0.000 0.269 18 T C 1.678 176.329 174.700 -0.082 0.000 1.052 18 T CA 1.696 63.752 62.100 -0.073 0.000 1.136 18 T CB -0.675 68.169 68.868 -0.040 0.000 0.864 18 T HN 0.626 nan 8.240 nan 0.000 0.467 19 N N -0.037 118.606 118.700 -0.095 0.000 2.216 19 N HA -0.034 4.707 4.740 0.002 0.000 0.183 19 N C 1.800 177.230 175.510 -0.133 0.000 1.017 19 N CA 0.513 53.510 53.050 -0.089 0.000 0.861 19 N CB 0.023 38.477 38.487 -0.056 0.000 0.986 19 N HN 0.116 nan 8.380 nan 0.000 0.428 20 V N 1.111 120.885 119.914 -0.234 0.000 2.261 20 V HA -0.196 3.925 4.120 0.002 0.000 0.246 20 V C 2.177 178.180 176.094 -0.150 0.000 1.047 20 V CA 1.257 63.421 62.300 -0.228 0.000 1.015 20 V CB -0.510 31.112 31.823 -0.334 0.000 0.642 20 V HN 0.291 nan 8.190 nan 0.000 0.446 21 L N -0.544 120.589 121.223 -0.149 0.000 2.042 21 L HA -0.177 4.164 4.340 0.002 0.000 0.210 21 L C 2.216 179.060 176.870 -0.044 0.000 1.076 21 L CA 1.828 56.593 54.840 -0.124 0.000 0.749 21 L CB -0.511 41.462 42.059 -0.143 0.000 0.893 21 L HN 0.209 nan 8.230 nan 0.000 0.432 22 L N -1.505 119.693 121.223 -0.042 0.000 2.012 22 L HA -0.257 4.084 4.340 0.002 0.000 0.210 22 L C 2.480 179.359 176.870 0.014 0.000 1.073 22 L CA 1.624 56.460 54.840 -0.006 0.000 0.748 22 L CB -0.652 41.398 42.059 -0.014 0.000 0.891 22 L HN 0.240 nan 8.230 nan 0.000 0.431 23 S N -0.055 115.640 115.700 -0.007 0.000 2.382 23 S HA -0.140 4.331 4.470 0.002 0.000 0.228 23 S C 1.953 176.580 174.600 0.045 0.000 1.027 23 S CA 1.169 59.374 58.200 0.009 0.000 0.991 23 S CB -0.324 62.868 63.200 -0.013 0.000 0.823 23 S HN 0.288 nan 8.310 nan 0.000 0.469 24 L N 1.545 122.790 121.223 0.036 0.000 2.046 24 L HA -0.121 4.220 4.340 0.002 0.000 0.208 24 L C 2.482 179.554 176.870 0.337 0.000 1.077 24 L CA 1.090 55.998 54.840 0.113 0.000 0.747 24 L CB -0.651 41.371 42.059 -0.062 0.000 0.896 24 L HN 0.283 nan 8.230 nan 0.000 0.432 25 N N 0.335 119.212 118.700 0.296 0.000 2.166 25 N HA -0.241 4.500 4.740 0.002 0.000 0.186 25 N C 1.520 177.068 175.510 0.064 0.000 1.019 25 N CA 1.645 54.817 53.050 0.205 0.000 0.856 25 N CB -0.082 38.490 38.487 0.142 0.000 0.993 25 N HN 0.252 nan 8.380 nan 0.000 0.426 26 D N -0.301 120.139 120.400 0.066 0.000 2.117 26 D HA -0.098 4.543 4.640 0.002 0.000 0.198 26 D C 1.865 178.186 176.300 0.035 0.000 0.982 26 D CA 1.087 55.107 54.000 0.033 0.000 0.828 26 D CB -0.020 40.797 40.800 0.029 0.000 0.967 26 D HN 0.352 nan 8.370 nan 0.000 0.464 27 Q N -0.188 119.662 119.800 0.083 0.000 2.030 27 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 27 Q C 2.330 178.348 176.000 0.029 0.000 0.986 27 Q CA 1.407 57.269 55.803 0.098 0.000 0.843 27 Q CB -0.138 28.742 28.738 0.236 0.000 0.904 27 Q HN 0.221 nan 8.270 nan 0.000 0.420 28 R N 1.072 121.584 120.500 0.021 0.000 2.080 28 R HA -0.188 4.153 4.340 0.002 0.000 0.236 28 R C 1.986 178.201 176.300 -0.141 0.000 1.137 28 R CA 1.860 57.864 56.100 -0.160 0.000 0.943 28 R CB 0.017 30.064 30.300 -0.421 0.000 0.846 28 R HN 0.093 nan 8.270 nan 0.000 0.431 29 K N -0.377 119.960 120.400 -0.105 0.000 2.097 29 K HA -0.095 4.226 4.320 0.002 0.000 0.205 29 K C 2.136 178.696 176.600 -0.066 0.000 1.050 29 K CA 1.441 57.678 56.287 -0.084 0.000 0.938 29 K CB 0.107 32.572 32.500 -0.058 0.000 0.718 29 K HN -0.061 nan 8.250 nan 0.000 0.442 30 K N 0.589 120.961 120.400 -0.047 0.000 2.486 30 K HA -0.070 4.251 4.320 0.002 0.000 0.194 30 K C -0.085 176.486 176.600 -0.048 0.000 1.033 30 K CA 0.662 56.926 56.287 -0.038 0.000 1.004 30 K CB -0.566 31.922 32.500 -0.018 0.000 0.798 30 K HN 0.368 nan 8.250 nan 0.000 0.495 31 D N -0.257 120.102 120.400 -0.070 0.000 2.746 31 D HA -0.143 4.498 4.640 0.002 0.000 0.236 31 D C -0.976 175.285 176.300 -0.065 0.000 1.129 31 D CA 0.526 54.475 54.000 -0.085 0.000 0.691 31 D CB -1.651 39.100 40.800 -0.082 0.000 1.077 31 D HN 0.167 nan 8.370 nan 0.000 0.432 32 V N 1.425 121.312 119.914 -0.045 0.000 2.513 32 V HA 0.423 4.544 4.120 0.002 0.000 0.299 32 V C 1.505 177.599 176.094 -0.000 0.000 1.035 32 V CA -0.543 61.748 62.300 -0.016 0.000 0.889 32 V CB 1.740 33.566 31.823 0.005 0.000 0.988 32 V HN 0.380 nan 8.190 nan 0.000 0.440 33 L N 2.462 123.690 121.223 0.008 0.000 4.179 33 L HA -0.243 4.098 4.340 0.002 0.000 0.418 33 L C 0.576 177.435 176.870 -0.017 0.000 1.168 33 L CA -0.006 54.859 54.840 0.043 0.000 0.972 33 L CB -1.792 40.336 42.059 0.115 0.000 2.005 33 L HN 0.648 nan 8.230 nan 0.000 0.935 34 C N 0.565 119.764 119.300 -0.168 0.000 2.480 34 C HA 0.398 4.859 4.460 0.002 0.000 0.358 34 C C 1.395 176.306 174.990 -0.130 0.000 1.309 34 C CA 0.616 59.437 59.018 -0.329 0.000 2.465 34 C CB 1.167 28.703 27.740 -0.341 0.000 2.379 34 C HN 0.682 nan 8.230 nan 0.000 0.642 35 D N -1.326 119.013 120.400 -0.101 0.000 2.480 35 D HA 0.272 4.913 4.640 0.002 0.000 0.276 35 D C -0.462 175.832 176.300 -0.009 0.000 1.294 35 D CA -0.002 53.984 54.000 -0.023 0.000 0.829 35 D CB -0.120 40.692 40.800 0.020 0.000 1.242 35 D HN 0.324 nan 8.370 nan 0.000 0.513 36 V N -0.100 119.796 119.914 -0.030 0.000 2.925 36 V HA 0.681 4.802 4.120 0.002 0.000 0.311 36 V C -1.460 174.620 176.094 -0.023 0.000 1.104 36 V CA -0.189 62.107 62.300 -0.006 0.000 0.954 36 V CB 2.351 34.167 31.823 -0.010 0.000 1.022 36 V HN 0.141 nan 8.190 nan 0.000 0.427 37 T N 7.383 121.948 114.554 0.017 0.000 2.786 37 T HA 0.579 4.930 4.350 0.002 0.000 0.283 37 T C -0.611 174.077 174.700 -0.020 0.000 0.992 37 T CA -0.240 61.824 62.100 -0.060 0.000 0.954 37 T CB 0.775 69.586 68.868 -0.096 0.000 0.934 37 T HN 0.482 nan 8.240 nan 0.000 0.440 38 I N 3.670 124.203 120.570 -0.061 0.000 2.353 38 I HA 0.399 4.570 4.170 0.002 0.000 0.293 38 I C -0.484 175.585 176.117 -0.080 0.000 0.992 38 I CA -0.936 60.382 61.300 0.029 0.000 1.268 38 I CB 0.572 38.567 38.000 -0.009 0.000 1.387 38 I HN 0.548 nan 8.210 nan 0.000 0.478 39 F N 5.457 125.443 119.950 0.060 0.000 2.361 39 F HA 0.429 4.957 4.527 0.002 0.000 0.364 39 F C 0.221 176.015 175.800 -0.010 0.000 1.120 39 F CA -0.710 57.327 58.000 0.063 0.000 1.102 39 F CB 1.389 40.413 39.000 0.039 0.000 1.183 39 F HN 0.035 nan 8.300 nan 0.000 0.476 40 V N 2.930 122.927 119.914 0.139 0.000 2.407 40 V HA 0.263 4.384 4.120 0.002 0.000 0.291 40 V C 0.090 176.250 176.094 0.110 0.000 1.018 40 V CA -1.217 61.088 62.300 0.007 0.000 0.842 40 V CB 1.259 32.958 31.823 -0.207 0.000 0.996 40 V HN 0.819 nan 8.190 nan 0.000 0.426 41 E N 3.379 123.613 120.200 0.056 0.000 2.440 41 E HA -0.280 4.071 4.350 0.002 0.000 0.246 41 E C 1.231 177.883 176.600 0.087 0.000 1.165 41 E CA 0.625 57.060 56.400 0.058 0.000 0.726 41 E CB -1.068 28.664 29.700 0.053 0.000 1.271 41 E HN 1.551 nan 8.360 nan 0.000 0.397 42 G N -1.997 106.878 108.800 0.126 0.000 2.153 42 G HA2 -0.329 3.632 3.960 0.002 0.000 0.252 42 G HA3 -0.329 3.632 3.960 0.002 0.000 0.252 42 G C 0.048 175.027 174.900 0.132 0.000 0.994 42 G CA 0.932 46.123 45.100 0.152 0.000 0.698 42 G HN 0.814 nan 8.290 nan 0.000 0.521 43 Q N -0.137 119.735 119.800 0.121 0.000 2.316 43 Q HA 0.805 5.145 4.340 0.002 0.000 0.264 43 Q C 0.168 176.105 176.000 -0.105 0.000 0.987 43 Q CA -0.606 55.194 55.803 -0.005 0.000 0.852 43 Q CB 0.876 29.616 28.738 0.003 0.000 1.287 43 Q HN 0.625 nan 8.270 nan 0.000 0.448 44 R N 1.201 121.500 120.500 -0.335 0.000 2.234 44 R HA 0.560 4.901 4.340 0.002 0.000 0.324 44 R C -1.169 174.824 176.300 -0.511 0.000 1.054 44 R CA -0.194 55.607 56.100 -0.498 0.000 0.912 44 R CB 0.539 30.567 30.300 -0.454 0.000 1.030 44 R HN 0.629 nan 8.270 nan 0.000 0.455 45 F N 2.730 122.530 119.950 -0.251 0.000 2.427 45 F HA 0.381 4.909 4.527 0.001 0.000 0.348 45 F C 0.631 176.339 175.800 -0.153 0.000 1.125 45 F CA -0.911 57.023 58.000 -0.110 0.000 0.989 45 F CB 1.074 40.132 39.000 0.096 0.000 1.165 45 F HN 0.116 nan 8.300 nan 0.000 0.442 46 R N 2.246 122.718 120.500 -0.047 0.000 2.490 46 R HA 0.826 5.167 4.340 0.002 0.000 0.280 46 R C -0.205 176.027 176.300 -0.113 0.000 1.077 46 R CA -0.291 55.749 56.100 -0.099 0.000 1.065 46 R CB 1.229 31.444 30.300 -0.142 0.000 1.003 46 R HN 0.832 nan 8.270 nan 0.000 0.470 47 A N 1.724 124.462 122.820 -0.137 0.000 2.536 47 A HA 0.514 4.835 4.320 0.002 0.000 0.293 47 A C -1.632 175.856 177.584 -0.160 0.000 1.119 47 A CA -0.804 51.167 52.037 -0.109 0.000 0.654 47 A CB 1.039 20.059 19.000 0.033 0.000 1.291 47 A HN 0.781 nan 8.150 nan 0.000 0.439 48 H N 1.026 120.192 119.070 0.159 0.000 2.476 48 H HA 0.455 5.011 4.556 0.001 0.000 0.328 48 H C 1.476 176.836 175.328 0.053 0.000 1.073 48 H CA -0.245 55.865 56.048 0.103 0.000 1.229 48 H CB 1.421 31.259 29.762 0.125 0.000 1.432 48 H HN 0.673 nan 8.280 nan 0.000 0.477 49 R N 1.812 122.387 120.500 0.127 0.000 2.120 49 R HA -0.157 4.184 4.340 0.002 0.000 0.234 49 R C 1.320 177.671 176.300 0.084 0.000 1.123 49 R CA 1.890 58.029 56.100 0.065 0.000 0.975 49 R CB -0.473 29.855 30.300 0.046 0.000 0.866 49 R HN 0.611 nan 8.270 nan 0.000 0.446 50 S N 1.142 116.901 115.700 0.098 0.000 2.370 50 S HA -0.104 4.367 4.470 0.002 0.000 0.226 50 S C 2.211 176.845 174.600 0.057 0.000 1.033 50 S CA 1.374 59.618 58.200 0.073 0.000 1.011 50 S CB -0.717 62.511 63.200 0.047 0.000 0.852 50 S HN 0.171 nan 8.310 nan 0.000 0.457 51 V N 2.487 122.418 119.914 0.030 0.000 2.358 51 V HA -0.084 4.037 4.120 0.002 0.000 0.246 51 V C 2.602 178.703 176.094 0.012 0.000 1.047 51 V CA 1.668 63.930 62.300 -0.063 0.000 1.035 51 V CB -0.944 30.730 31.823 -0.249 0.000 0.658 51 V HN 0.461 nan 8.190 nan 0.000 0.452 52 L N 0.285 121.545 121.223 0.062 0.000 2.046 52 L HA -0.168 4.173 4.340 0.002 0.000 0.208 52 L C 2.784 179.814 176.870 0.266 0.000 1.077 52 L CA 1.705 56.605 54.840 0.100 0.000 0.747 52 L CB -0.959 40.959 42.059 -0.234 0.000 0.896 52 L HN 0.369 nan 8.230 nan 0.000 0.432 53 A N 0.204 123.165 122.820 0.236 0.000 1.902 53 A HA -0.158 4.163 4.320 0.002 0.000 0.217 53 A C 2.572 180.353 177.584 0.329 0.000 1.181 53 A CA 1.708 53.947 52.037 0.336 0.000 0.623 53 A CB -0.667 18.499 19.000 0.277 0.000 0.818 53 A HN 0.407 nan 8.150 nan 0.000 0.443 54 A N -1.200 121.748 122.820 0.213 0.000 1.908 54 A HA -0.204 4.117 4.320 0.002 0.000 0.218 54 A C 2.184 179.905 177.584 0.229 0.000 1.181 54 A CA 1.863 53.999 52.037 0.165 0.000 0.627 54 A CB -1.085 17.956 19.000 0.068 0.000 0.818 54 A HN 0.618 nan 8.150 nan 0.000 0.445 55 C N -1.120 118.296 119.300 0.193 0.000 2.634 55 C HA 0.433 4.894 4.460 0.002 0.000 0.268 55 C C 1.263 176.264 174.990 0.017 0.000 1.322 55 C CA 0.491 59.612 59.018 0.171 0.000 1.737 55 C CB -0.928 26.886 27.740 0.124 0.000 1.976 55 C HN 0.527 nan 8.230 nan 0.000 0.547 56 S N -0.742 114.998 115.700 0.067 0.000 2.572 56 S HA 0.321 4.792 4.470 0.002 0.000 0.274 56 S C 0.505 175.153 174.600 0.081 0.000 1.150 56 S CA -0.314 57.850 58.200 -0.059 0.000 0.944 56 S CB 1.555 64.859 63.200 0.173 0.000 1.071 56 S HN 0.178 nan 8.310 nan 0.000 0.479 57 S N 3.035 118.724 115.700 -0.017 0.000 2.368 57 S HA -0.069 4.402 4.470 0.002 0.000 0.225 57 S C 1.299 175.988 174.600 0.149 0.000 1.030 57 S CA 1.479 59.760 58.200 0.135 0.000 0.999 57 S CB -0.674 62.592 63.200 0.109 0.000 0.844 57 S HN 0.801 nan 8.310 nan 0.000 0.459 58 Y N 1.144 121.402 120.300 -0.069 0.000 2.128 58 Y HA -0.203 4.348 4.550 0.002 0.000 0.284 58 Y C 1.854 177.732 175.900 -0.037 0.000 1.154 58 Y CA 1.658 59.676 58.100 -0.136 0.000 1.149 58 Y CB -0.413 37.865 38.460 -0.304 0.000 0.976 58 Y HN 0.242 nan 8.280 nan 0.000 0.505 59 F N -1.406 118.752 119.950 0.346 0.000 2.186 59 F HA -0.217 4.311 4.527 0.001 0.000 0.299 59 F C 2.501 178.393 175.800 0.153 0.000 1.090 59 F CA 1.345 59.496 58.000 0.252 0.000 1.307 59 F CB -0.516 38.631 39.000 0.245 0.000 1.019 59 F HN 0.195 nan 8.300 nan 0.000 0.489 60 H N 0.054 119.279 119.070 0.260 0.000 2.319 60 H HA -0.165 4.392 4.556 0.002 0.000 0.299 60 H C 2.242 177.622 175.328 0.087 0.000 1.092 60 H CA 2.116 58.260 56.048 0.159 0.000 1.302 60 H CB -0.164 29.684 29.762 0.142 0.000 1.373 60 H HN 0.029 nan 8.280 nan 0.000 0.497 61 S N -0.054 115.709 115.700 0.104 0.000 2.368 61 S HA -0.122 4.349 4.470 0.002 0.000 0.225 61 S C 2.007 176.568 174.600 -0.065 0.000 1.030 61 S CA 1.423 59.613 58.200 -0.016 0.000 0.999 61 S CB -0.137 63.008 63.200 -0.092 0.000 0.844 61 S HN 0.408 nan 8.310 nan 0.000 0.459 62 R N -0.021 120.453 120.500 -0.044 0.000 2.313 62 R HA 0.319 4.660 4.340 0.002 0.000 0.199 62 R C 1.361 177.685 176.300 0.041 0.000 0.958 62 R CA 0.431 56.526 56.100 -0.008 0.000 1.047 62 R CB -0.007 30.311 30.300 0.029 0.000 0.955 62 R HN 0.422 nan 8.270 nan 0.000 0.481 63 I N -1.883 118.698 120.570 0.019 0.000 3.971 63 I HA -0.061 4.110 4.170 0.002 0.000 0.303 63 I C 1.525 177.606 176.117 -0.060 0.000 1.233 63 I CA 0.168 61.471 61.300 0.006 0.000 1.346 63 I CB 0.417 38.439 38.000 0.037 0.000 1.273 63 I HN -0.144 nan 8.210 nan 0.000 0.448 64 V N 1.311 121.129 119.914 -0.160 0.000 2.490 64 V HA -0.199 3.922 4.120 0.002 0.000 0.250 64 V C 2.305 178.346 176.094 -0.089 0.000 1.061 64 V CA 2.171 64.355 62.300 -0.192 0.000 1.064 64 V CB -1.137 30.460 31.823 -0.377 0.000 0.670 64 V HN 0.589 nan 8.190 nan 0.000 0.461 65 G N -1.241 107.523 108.800 -0.061 0.000 2.920 65 G HA2 0.009 3.970 3.960 0.002 0.000 0.208 65 G HA3 0.009 3.970 3.960 0.002 0.000 0.208 65 G C 0.782 175.672 174.900 -0.016 0.000 1.159 65 G CA -0.076 45.005 45.100 -0.031 0.000 0.784 65 G HN 0.420 nan 8.290 nan 0.000 0.535 71 L N 2.607 123.861 121.223 0.052 0.000 2.455 71 L HA 0.710 5.051 4.340 0.002 0.000 0.264 71 L C -1.791 175.144 176.870 0.108 0.000 0.968 71 L CA -0.365 54.516 54.840 0.067 0.000 0.827 71 L CB 2.151 44.245 42.059 0.058 0.000 1.317 71 L HN 0.539 nan 8.230 nan 0.000 0.407 72 N N 5.058 123.837 118.700 0.131 0.000 2.399 72 N HA 0.625 5.366 4.740 0.002 0.000 0.280 72 N C -1.324 174.309 175.510 0.205 0.000 1.008 72 N CA -0.211 52.974 53.050 0.224 0.000 0.894 72 N CB 1.991 40.583 38.487 0.175 0.000 1.273 72 N HN 0.457 nan 8.380 nan 0.000 0.486 73 I N 1.343 122.088 120.570 0.292 0.000 2.389 73 I HA 0.299 4.470 4.170 0.002 0.000 0.288 73 I C -0.171 176.147 176.117 0.335 0.000 0.999 73 I CA -0.575 60.895 61.300 0.283 0.000 1.129 73 I CB 1.707 39.904 38.000 0.328 0.000 1.288 73 I HN 0.213 nan 8.210 nan 0.000 0.444 74 T N 6.378 121.067 114.554 0.225 0.000 2.744 74 T HA 0.475 4.826 4.350 0.002 0.000 0.291 74 T C 0.278 175.071 174.700 0.155 0.000 0.957 74 T CA -0.399 61.810 62.100 0.181 0.000 1.002 74 T CB 1.099 69.999 68.868 0.055 0.000 0.919 74 T HN 0.415 nan 8.240 nan 0.000 0.468 75 L N 5.646 126.918 121.223 0.080 0.000 2.349 75 L HA 0.708 5.049 4.340 0.002 0.000 0.275 75 L C -1.594 175.229 176.870 -0.078 0.000 1.115 75 L CA -1.881 52.935 54.840 -0.040 0.000 0.820 75 L CB -0.737 41.180 42.059 -0.237 0.000 1.135 75 L HN 0.507 nan 8.230 nan 0.000 0.445 76 P HA 0.372 nan 4.420 nan 0.000 0.275 76 P C 0.845 178.033 177.300 -0.188 0.000 1.270 76 P CA 0.621 63.662 63.100 -0.098 0.000 0.791 76 P CB 0.416 32.101 31.700 -0.025 0.000 1.089 77 E N -0.289 119.836 120.200 -0.125 0.000 2.333 77 E HA -0.199 4.152 4.350 0.002 0.000 0.198 77 E C 1.662 178.162 176.600 -0.167 0.000 1.007 77 E CA 1.522 57.854 56.400 -0.114 0.000 0.845 77 E CB -1.126 28.537 29.700 -0.062 0.000 0.766 77 E HN 0.677 nan 8.360 nan 0.000 0.507 78 E N -0.525 119.517 120.200 -0.262 0.000 2.150 78 E HA 0.023 4.374 4.350 0.002 0.000 0.193 78 E C 0.461 176.827 176.600 -0.391 0.000 0.985 78 E CA 0.542 56.750 56.400 -0.319 0.000 0.814 78 E CB 0.229 29.672 29.700 -0.428 0.000 0.752 78 E HN 0.366 nan 8.360 nan 0.000 0.466 79 V N 2.743 122.357 119.914 -0.500 0.000 2.427 79 V HA 0.056 4.177 4.120 0.002 0.000 0.268 79 V C 0.393 176.364 176.094 -0.206 0.000 1.046 79 V CA -0.055 62.010 62.300 -0.392 0.000 0.970 79 V CB 0.784 32.314 31.823 -0.489 0.000 1.001 79 V HN 0.221 nan 8.190 nan 0.000 0.476 80 T N 2.005 116.492 114.554 -0.112 0.000 2.945 80 T HA 0.478 4.829 4.350 0.002 0.000 0.286 80 T C 1.039 175.761 174.700 0.036 0.000 1.025 80 T CA -0.694 61.385 62.100 -0.035 0.000 1.039 80 T CB 1.777 70.633 68.868 -0.019 0.000 1.068 80 T HN 0.108 nan 8.240 nan 0.000 0.497 81 V N 1.449 121.415 119.914 0.087 0.000 2.407 81 V HA -0.116 4.005 4.120 0.002 0.000 0.248 81 V C 2.807 178.996 176.094 0.159 0.000 1.055 81 V CA 1.934 64.350 62.300 0.193 0.000 1.049 81 V CB -0.899 31.073 31.823 0.248 0.000 0.662 81 V HN 1.011 nan 8.190 nan 0.000 0.455 82 K N 0.299 120.756 120.400 0.095 0.000 2.147 82 K HA -0.142 4.179 4.320 0.002 0.000 0.205 82 K C 2.056 178.684 176.600 0.048 0.000 1.049 82 K CA 1.540 57.865 56.287 0.064 0.000 0.936 82 K CB -0.395 32.128 32.500 0.039 0.000 0.722 82 K HN 0.534 nan 8.250 nan 0.000 0.446 83 G N -0.299 108.529 108.800 0.047 0.000 2.459 83 G HA2 -0.168 3.793 3.960 0.002 0.000 0.213 83 G HA3 -0.168 3.793 3.960 0.002 0.000 0.213 83 G C 1.196 176.129 174.900 0.053 0.000 1.155 83 G CA 0.004 45.122 45.100 0.031 0.000 0.811 83 G HN 0.320 nan 8.290 nan 0.000 0.534 84 F N 1.397 121.291 119.950 -0.094 0.000 2.187 84 F HA 0.157 4.685 4.527 0.002 0.000 0.295 84 F C 2.447 178.168 175.800 -0.131 0.000 1.091 84 F CA 1.495 59.406 58.000 -0.149 0.000 1.308 84 F CB -0.114 38.718 39.000 -0.281 0.000 1.030 84 F HN 0.259 nan 8.300 nan 0.000 0.487 85 E N 0.419 120.564 120.200 -0.091 0.000 2.070 85 E HA -0.212 4.139 4.350 0.002 0.000 0.197 85 E C -0.691 175.835 176.600 -0.123 0.000 1.004 85 E CA 1.859 58.212 56.400 -0.079 0.000 0.805 85 E CB -1.062 28.745 29.700 0.178 0.000 0.744 85 E HN 0.250 nan 8.360 nan 0.000 0.451 86 P HA -0.131 nan 4.420 nan 0.000 0.220 86 P C 1.010 178.289 177.300 -0.034 0.000 1.148 86 P CA 1.102 64.184 63.100 -0.030 0.000 0.803 86 P CB 0.018 31.710 31.700 -0.014 0.000 0.782 87 L N -1.456 119.686 121.223 -0.135 0.000 2.131 87 L HA -0.033 4.308 4.340 0.002 0.000 0.206 87 L C 2.412 179.214 176.870 -0.115 0.000 1.087 87 L CA 0.875 55.660 54.840 -0.091 0.000 0.767 87 L CB -0.616 41.365 42.059 -0.129 0.000 0.917 87 L HN -0.085 nan 8.230 nan 0.000 0.441 88 I N -0.455 119.859 120.570 -0.427 0.000 2.286 88 I HA -0.279 3.891 4.170 0.002 0.000 0.248 88 I C 2.651 178.775 176.117 0.013 0.000 1.115 88 I CA 1.148 62.287 61.300 -0.269 0.000 1.392 88 I CB 0.009 37.698 38.000 -0.518 0.000 1.065 88 I HN 0.356 nan 8.210 nan 0.000 0.418 89 Q N 0.070 119.861 119.800 -0.015 0.000 2.084 89 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 89 Q C 2.139 178.204 176.000 0.108 0.000 0.978 89 Q CA 1.854 57.693 55.803 0.060 0.000 0.844 89 Q CB -0.667 28.099 28.738 0.047 0.000 0.898 89 Q HN 0.559 nan 8.270 nan 0.000 0.426 90 F N 1.517 121.464 119.950 -0.004 0.000 2.095 90 F HA -0.202 4.326 4.527 0.001 0.000 0.298 90 F C 2.250 178.063 175.800 0.022 0.000 1.104 90 F CA 1.462 59.465 58.000 0.005 0.000 1.232 90 F CB -0.520 38.471 39.000 -0.015 0.000 0.987 90 F HN 0.055 nan 8.300 nan 0.000 0.475 91 A N -0.882 121.924 122.820 -0.023 0.000 1.958 91 A HA -0.286 4.035 4.320 0.002 0.000 0.221 91 A C 1.871 179.298 177.584 -0.261 0.000 1.178 91 A CA 2.222 54.185 52.037 -0.123 0.000 0.642 91 A CB -1.463 17.575 19.000 0.064 0.000 0.816 91 A HN 0.611 nan 8.150 nan 0.000 0.453 92 Y N -0.979 119.232 120.300 -0.149 0.000 2.449 92 Y HA 0.093 4.644 4.550 0.001 0.000 0.254 92 Y C 2.407 178.230 175.900 -0.128 0.000 1.140 92 Y CA 1.122 59.157 58.100 -0.109 0.000 1.272 92 Y CB 0.556 38.992 38.460 -0.041 0.000 1.114 92 Y HN 0.484 nan 8.280 nan 0.000 0.525 93 T N -5.474 109.046 114.554 -0.056 0.000 2.969 93 T HA 0.511 4.862 4.350 0.002 0.000 0.258 93 T C 1.434 176.035 174.700 -0.165 0.000 0.962 93 T CA 0.396 62.454 62.100 -0.071 0.000 0.903 93 T CB 0.299 69.169 68.868 0.002 0.000 1.177 93 T HN 0.153 nan 8.240 nan 0.000 0.511 94 A N 0.763 123.334 122.820 -0.416 0.000 3.201 94 A HA -0.178 4.143 4.320 0.002 0.000 0.260 94 A C 0.416 178.006 177.584 0.010 0.000 1.222 94 A CA 1.549 53.298 52.037 -0.479 0.000 1.124 94 A CB -2.374 16.497 19.000 -0.215 0.000 1.155 94 A HN 0.722 nan 8.150 nan 0.000 0.924 95 K N -0.228 120.262 120.400 0.150 0.000 2.413 95 K HA 0.645 4.966 4.320 0.002 0.000 0.257 95 K C -1.162 175.643 176.600 0.343 0.000 0.946 95 K CA -0.846 55.593 56.287 0.255 0.000 0.823 95 K CB 0.904 33.470 32.500 0.111 0.000 1.109 95 K HN 0.517 nan 8.250 nan 0.000 0.427 96 L N 6.962 128.345 121.223 0.267 0.000 2.276 96 L HA 0.469 4.810 4.340 0.002 0.000 0.286 96 L C -1.137 175.755 176.870 0.037 0.000 1.024 96 L CA -0.338 54.559 54.840 0.096 0.000 0.826 96 L CB 0.957 42.920 42.059 -0.159 0.000 1.211 96 L HN 0.593 nan 8.230 nan 0.000 0.422 97 I N 6.540 127.132 120.570 0.036 0.000 2.312 97 I HA 0.323 4.494 4.170 0.002 0.000 0.290 97 I C -0.516 175.602 176.117 0.003 0.000 1.008 97 I CA -0.396 60.916 61.300 0.020 0.000 1.226 97 I CB 0.897 38.913 38.000 0.027 0.000 1.371 97 I HN 0.459 nan 8.210 nan 0.000 0.468 98 L N 5.892 127.111 121.223 -0.006 0.000 2.330 98 L HA 0.650 4.991 4.340 0.002 0.000 0.271 98 L C 0.096 176.963 176.870 -0.005 0.000 1.013 98 L CA -0.416 54.417 54.840 -0.012 0.000 0.816 98 L CB 2.081 44.126 42.059 -0.025 0.000 1.287 98 L HN 0.679 nan 8.230 nan 0.000 0.435 99 S N -0.417 115.280 115.700 -0.004 0.000 2.618 99 S HA 0.543 5.014 4.470 0.002 0.000 0.277 99 S C 0.471 175.070 174.600 -0.003 0.000 1.138 99 S CA -0.122 58.077 58.200 -0.002 0.000 0.844 99 S CB 1.877 65.079 63.200 0.002 0.000 1.127 99 S HN 0.610 nan 8.310 nan 0.000 0.474 100 K N 0.797 121.196 120.400 -0.002 0.000 2.127 100 K HA -0.197 4.124 4.320 0.002 0.000 0.208 100 K C 1.888 178.487 176.600 -0.001 0.000 1.047 100 K CA 2.673 58.958 56.287 -0.002 0.000 0.927 100 K CB -1.645 30.855 32.500 -0.001 0.000 0.716 100 K HN 0.904 nan 8.250 nan 0.000 0.450 101 E N 1.877 122.078 120.200 0.001 0.000 2.047 101 E HA -0.192 4.159 4.350 0.002 0.000 0.191 101 E C 1.762 178.363 176.600 0.002 0.000 0.987 101 E CA 2.040 58.441 56.400 0.002 0.000 0.799 101 E CB -0.188 29.515 29.700 0.005 0.000 0.752 101 E HN 0.756 nan 8.360 nan 0.000 0.449 102 N N -0.361 118.340 118.700 0.001 0.000 2.299 102 N HA -0.030 4.710 4.740 0.002 0.000 0.187 102 N C 1.343 176.849 175.510 -0.006 0.000 1.099 102 N CA 0.769 53.819 53.050 0.001 0.000 0.867 102 N CB -0.043 38.447 38.487 0.005 0.000 0.974 102 N HN 0.139 nan 8.380 nan 0.000 0.477 103 V N 0.803 120.712 119.914 -0.009 0.000 2.515 103 V HA -0.126 3.995 4.120 0.002 0.000 0.250 103 V C 2.537 178.621 176.094 -0.016 0.000 1.058 103 V CA 2.346 64.636 62.300 -0.015 0.000 1.064 103 V CB -1.231 30.582 31.823 -0.016 0.000 0.675 103 V HN 0.662 nan 8.190 nan 0.000 0.461 104 D N -0.252 120.141 120.400 -0.011 0.000 2.162 104 D HA -0.108 4.533 4.640 0.002 0.000 0.203 104 D C 2.145 178.438 176.300 -0.012 0.000 0.967 104 D CA 1.488 55.482 54.000 -0.011 0.000 0.840 104 D CB -0.343 40.452 40.800 -0.008 0.000 0.972 104 D HN 0.615 nan 8.370 nan 0.000 0.482 105 E N 0.083 120.277 120.200 -0.011 0.000 2.077 105 E HA 0.013 4.364 4.350 0.002 0.000 0.193 105 E C 2.439 179.031 176.600 -0.013 0.000 0.989 105 E CA 1.322 57.714 56.400 -0.013 0.000 0.800 105 E CB -1.028 28.668 29.700 -0.007 0.000 0.746 105 E HN 0.501 nan 8.360 nan 0.000 0.452 106 V N 0.218 120.124 119.914 -0.014 0.000 2.307 106 V HA -0.253 3.868 4.120 0.002 0.000 0.245 106 V C 2.771 178.850 176.094 -0.025 0.000 1.045 106 V CA 1.659 63.946 62.300 -0.021 0.000 1.024 106 V CB -0.633 31.171 31.823 -0.032 0.000 0.651 106 V HN 0.866 nan 8.190 nan 0.000 0.449 107 C N 1.243 120.528 119.300 -0.025 0.000 2.413 107 C HA -0.193 4.268 4.460 0.002 0.000 0.276 107 C C 3.173 178.158 174.990 -0.008 0.000 1.236 107 C CA 2.127 61.131 59.018 -0.023 0.000 1.735 107 C CB -1.175 26.553 27.740 -0.020 0.000 2.031 107 C HN 0.577 nan 8.230 nan 0.000 0.474 108 K N -0.563 119.835 120.400 -0.003 0.000 2.057 108 K HA -0.113 4.208 4.320 0.002 0.000 0.207 108 K C 2.117 178.736 176.600 0.032 0.000 1.049 108 K CA 2.242 58.537 56.287 0.013 0.000 0.931 108 K CB -1.936 30.563 32.500 -0.001 0.000 0.714 108 K HN 0.949 nan 8.250 nan 0.000 0.440 109 C N 0.524 119.828 119.300 0.007 0.000 2.448 109 C HA 0.364 4.825 4.460 0.002 0.000 0.280 109 C C 2.730 177.744 174.990 0.040 0.000 1.398 109 C CA 1.107 60.133 59.018 0.014 0.000 1.774 109 C CB -0.547 27.195 27.740 0.002 0.000 1.888 109 C HN 0.355 nan 8.230 nan 0.000 0.519 110 V N 0.216 120.138 119.914 0.013 0.000 2.453 110 V HA -0.175 3.946 4.120 0.002 0.000 0.247 110 V C 2.648 178.743 176.094 0.001 0.000 1.048 110 V CA 1.903 64.200 62.300 -0.007 0.000 1.049 110 V CB -0.463 31.338 31.823 -0.037 0.000 0.672 110 V HN 0.583 nan 8.190 nan 0.000 0.457 111 E N -0.626 119.586 120.200 0.020 0.000 2.072 111 E HA -0.213 4.138 4.350 0.002 0.000 0.191 111 E C 2.051 178.664 176.600 0.021 0.000 0.985 111 E CA 1.444 57.856 56.400 0.020 0.000 0.801 111 E CB -0.149 29.569 29.700 0.031 0.000 0.750 111 E HN 0.633 nan 8.360 nan 0.000 0.452 112 F N 0.875 120.768 119.950 -0.095 0.000 2.128 112 F HA -0.094 4.434 4.527 0.001 0.000 0.295 112 F C 2.122 177.788 175.800 -0.224 0.000 1.100 112 F CA 1.058 58.971 58.000 -0.145 0.000 1.260 112 F CB 0.014 38.899 39.000 -0.191 0.000 1.009 112 F HN -0.085 nan 8.300 nan 0.000 0.476 113 L N -0.374 120.847 121.223 -0.004 0.000 2.554 113 L HA 0.042 4.383 4.340 0.002 0.000 0.226 113 L C 0.723 177.532 176.870 -0.102 0.000 1.137 113 L CA 0.448 55.187 54.840 -0.168 0.000 0.863 113 L CB -0.698 41.262 42.059 -0.165 0.000 0.985 113 L HN 0.024 nan 8.230 nan 0.000 0.451 114 S N 0.069 115.723 115.700 -0.076 0.000 3.608 114 S HA -0.115 4.356 4.470 0.002 0.000 0.382 114 S C 0.171 174.648 174.600 -0.205 0.000 0.945 114 S CA -0.114 58.035 58.200 -0.086 0.000 1.256 114 S CB -1.715 61.456 63.200 -0.048 0.000 0.913 114 S HN 0.152 nan 8.310 nan 0.000 0.518 115 V N 3.993 123.822 119.914 -0.140 0.000 2.470 115 V HA 0.175 4.296 4.120 0.002 0.000 0.276 115 V C 1.112 177.141 176.094 -0.108 0.000 1.040 115 V CA -0.399 61.812 62.300 -0.147 0.000 1.008 115 V CB 0.313 32.128 31.823 -0.014 0.000 0.990 115 V HN 0.531 nan 8.190 nan 0.000 0.477 116 H N 3.909 123.036 119.070 0.095 0.000 2.603 116 H HA 0.223 4.780 4.556 0.001 0.000 0.370 116 H C 0.880 176.272 175.328 0.106 0.000 1.225 116 H CA -0.136 55.957 56.048 0.075 0.000 1.410 116 H CB 0.172 29.972 29.762 0.064 0.000 1.495 116 H HN 0.810 nan 8.280 nan 0.000 0.602 117 N N -0.321 118.506 118.700 0.211 0.000 2.758 117 N HA -0.179 4.562 4.740 0.002 0.000 0.248 117 N C -1.014 174.551 175.510 0.091 0.000 1.076 117 N CA 0.168 53.315 53.050 0.160 0.000 0.696 117 N CB -1.137 37.479 38.487 0.215 0.000 0.979 117 N HN 0.425 nan 8.380 nan 0.000 0.550 118 I N 0.556 121.117 120.570 -0.015 0.000 2.411 118 I HA 0.279 4.450 4.170 0.002 0.000 0.284 118 I C 0.715 176.783 176.117 -0.083 0.000 1.012 118 I CA -0.493 60.715 61.300 -0.152 0.000 1.119 118 I CB 1.292 39.138 38.000 -0.256 0.000 1.261 118 I HN 0.203 nan 8.210 nan 0.000 0.448 119 E N 5.138 125.296 120.200 -0.070 0.000 2.341 119 E HA 0.385 4.736 4.350 0.002 0.000 0.256 119 E C 0.391 176.958 176.600 -0.054 0.000 1.125 119 E CA 0.364 56.738 56.400 -0.043 0.000 0.939 119 E CB -0.122 29.561 29.700 -0.029 0.000 0.991 119 E HN 0.741 nan 8.360 nan 0.000 0.458 120 E N 0.000 120.175 120.200 -0.041 0.000 2.725 120 E HA 0.000 4.351 4.350 0.002 0.000 0.291 120 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 120 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440