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 1sce_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKSGVPRLLT ASERERLEPF IDQIHYSPRY ADDEYEYRHV MLPKAMLKAI DATA SEQUENCE PTDYFNPETG TLRILQEEEW RGLGITQSLG WEMYEVHVPE PHILLFKREK DATA SEQUENCE DYQMKSQQRG G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 K N 2.547 122.955 120.400 0.012 0.000 2.054 3 K HA 0.504 4.826 4.320 0.002 0.000 0.242 3 K C 0.559 177.163 176.600 0.008 0.000 1.157 3 K CA 0.207 56.501 56.287 0.011 0.000 1.079 3 K CB -1.236 31.270 32.500 0.009 0.000 1.331 3 K HN 1.311 nan 8.250 nan 0.000 0.317 4 S N 0.146 115.851 115.700 0.009 0.000 2.552 4 S HA 0.429 4.900 4.470 0.002 0.000 0.289 4 S C 1.225 175.824 174.600 -0.001 0.000 1.304 4 S CA 0.051 58.252 58.200 0.002 0.000 1.063 4 S CB 1.327 64.530 63.200 0.005 0.000 0.848 4 S HN 0.953 nan 8.310 nan 0.000 0.499 5 G N 1.467 110.262 108.800 -0.007 0.000 3.824 5 G HA2 0.211 4.173 3.960 0.002 0.000 0.198 5 G HA3 0.211 4.173 3.960 0.002 0.000 0.198 5 G C -0.405 174.486 174.900 -0.014 0.000 1.400 5 G CA -0.116 44.979 45.100 -0.009 0.000 0.912 5 G HN 0.761 nan 8.290 nan 0.000 0.638 6 V N 3.993 123.901 119.914 -0.010 0.000 2.372 6 V HA 0.345 4.467 4.120 0.002 0.000 0.261 6 V C -2.077 174.008 176.094 -0.014 0.000 1.055 6 V CA -1.055 61.240 62.300 -0.009 0.000 0.930 6 V CB 0.702 32.525 31.823 -0.000 0.000 1.031 6 V HN 0.167 nan 8.190 nan 0.000 0.479 7 P HA 0.231 nan 4.420 nan 0.000 0.271 7 P C -0.103 177.201 177.300 0.006 0.000 1.216 7 P CA -0.457 62.625 63.100 -0.030 0.000 0.771 7 P CB 0.448 32.118 31.700 -0.049 0.000 0.864 8 R N 3.768 124.289 120.500 0.034 0.000 3.171 8 R HA 0.233 4.574 4.340 0.002 0.000 0.241 8 R C -0.674 175.727 176.300 0.169 0.000 1.421 8 R CA -0.830 55.335 56.100 0.109 0.000 1.444 8 R CB -1.100 29.302 30.300 0.171 0.000 1.247 8 R HN 0.395 nan 8.270 nan 0.000 0.636 9 L N 3.057 124.336 121.223 0.093 0.000 2.483 9 L HA 0.010 4.351 4.340 0.002 0.000 0.276 9 L C 0.583 177.495 176.870 0.069 0.000 1.213 9 L CA 0.420 55.309 54.840 0.083 0.000 0.843 9 L CB 0.164 42.243 42.059 0.035 0.000 1.107 9 L HN 0.174 nan 8.230 nan 0.000 0.487 10 L N 1.415 122.667 121.223 0.048 0.000 2.464 10 L HA 0.197 4.538 4.340 0.002 0.000 0.264 10 L C 0.827 177.696 176.870 -0.002 0.000 1.199 10 L CA 0.353 55.187 54.840 -0.010 0.000 0.818 10 L CB 0.202 42.241 42.059 -0.035 0.000 1.102 10 L HN 0.667 nan 8.230 nan 0.000 0.473 11 T N 0.247 114.793 114.554 -0.013 0.000 2.881 11 T HA 0.482 4.833 4.350 0.002 0.000 0.278 11 T C 1.258 175.955 174.700 -0.004 0.000 0.982 11 T CA 0.107 62.204 62.100 -0.004 0.000 0.989 11 T CB 1.309 70.174 68.868 -0.005 0.000 1.058 11 T HN 0.664 nan 8.240 nan 0.000 0.529 12 A N 1.756 124.577 122.820 0.001 0.000 1.948 12 A HA -0.093 4.229 4.320 0.002 0.000 0.220 12 A C 2.545 180.130 177.584 0.002 0.000 1.177 12 A CA 2.729 54.767 52.037 0.003 0.000 0.636 12 A CB -1.285 17.717 19.000 0.004 0.000 0.815 12 A HN 1.004 nan 8.150 nan 0.000 0.449 13 S N -0.316 115.384 115.700 -0.000 0.000 2.371 13 S HA -0.160 4.312 4.470 0.002 0.000 0.224 13 S C 1.716 176.315 174.600 -0.001 0.000 1.029 13 S CA 1.239 59.439 58.200 0.000 0.000 0.978 13 S CB -0.470 62.730 63.200 -0.000 0.000 0.833 13 S HN 0.676 nan 8.310 nan 0.000 0.466 14 E N 1.352 121.545 120.200 -0.011 0.000 2.023 14 E HA -0.140 4.211 4.350 0.002 0.000 0.196 14 E C 2.406 178.998 176.600 -0.012 0.000 1.003 14 E CA 1.123 57.508 56.400 -0.025 0.000 0.809 14 E CB -0.203 29.461 29.700 -0.060 0.000 0.755 14 E HN 0.473 nan 8.360 nan 0.000 0.449 15 R N 0.846 121.342 120.500 -0.007 0.000 2.105 15 R HA -0.215 4.127 4.340 0.002 0.000 0.239 15 R C 2.211 178.526 176.300 0.026 0.000 1.135 15 R CA 1.617 57.724 56.100 0.012 0.000 0.967 15 R CB -0.041 30.268 30.300 0.016 0.000 0.861 15 R HN 0.007 nan 8.270 nan 0.000 0.442 16 E N 0.417 120.627 120.200 0.018 0.000 2.209 16 E HA -0.202 4.150 4.350 0.002 0.000 0.196 16 E C 1.782 178.397 176.600 0.026 0.000 0.993 16 E CA 1.282 57.693 56.400 0.018 0.000 0.819 16 E CB -0.079 29.627 29.700 0.010 0.000 0.745 16 E HN 0.204 nan 8.360 nan 0.000 0.477 17 R N -0.498 120.024 120.500 0.037 0.000 2.236 17 R HA 0.042 4.384 4.340 0.002 0.000 0.208 17 R C 1.617 177.993 176.300 0.127 0.000 1.036 17 R CA 0.696 56.834 56.100 0.063 0.000 1.001 17 R CB 0.031 30.363 30.300 0.054 0.000 0.896 17 R HN 0.279 nan 8.270 nan 0.000 0.464 18 L N -0.548 120.749 121.223 0.123 0.000 2.477 18 L HA 0.095 4.437 4.340 0.002 0.000 0.220 18 L C 1.734 178.715 176.870 0.186 0.000 1.106 18 L CA 0.109 55.073 54.840 0.206 0.000 0.851 18 L CB -0.052 42.085 42.059 0.130 0.000 0.994 18 L HN 0.013 nan 8.230 nan 0.000 0.462 19 E N 1.198 121.447 120.200 0.082 0.000 2.086 19 E HA -0.193 4.159 4.350 0.002 0.000 0.200 19 E C -0.769 175.815 176.600 -0.027 0.000 1.012 19 E CA 1.606 58.027 56.400 0.034 0.000 0.812 19 E CB -1.027 28.679 29.700 0.010 0.000 0.743 19 E HN 0.361 nan 8.360 nan 0.000 0.453 20 P HA -0.062 nan 4.420 nan 0.000 0.252 20 P C -0.039 176.970 177.300 -0.485 0.000 1.265 20 P CA 0.854 63.755 63.100 -0.332 0.000 0.775 20 P CB 0.007 31.424 31.700 -0.472 0.000 1.128 21 F N -1.411 118.547 119.950 0.013 0.000 2.778 21 F HA 0.269 4.797 4.527 0.003 0.000 0.314 21 F C 2.297 178.106 175.800 0.016 0.000 1.073 21 F CA -0.267 57.740 58.000 0.012 0.000 1.218 21 F CB -0.482 38.525 39.000 0.011 0.000 1.037 21 F HN -0.271 nan 8.300 nan 0.000 0.594 22 I N 0.539 121.220 120.570 0.185 0.000 2.248 22 I HA -0.316 3.855 4.170 0.002 0.000 0.248 22 I C 1.805 177.991 176.117 0.114 0.000 1.107 22 I CA 1.416 62.798 61.300 0.137 0.000 1.373 22 I CB -0.342 37.727 38.000 0.114 0.000 1.055 22 I HN 0.079 nan 8.210 nan 0.000 0.418 23 D N 0.763 121.215 120.400 0.087 0.000 2.158 23 D HA -0.218 4.424 4.640 0.002 0.000 0.197 23 D C 1.894 178.242 176.300 0.080 0.000 0.995 23 D CA 1.375 55.419 54.000 0.073 0.000 0.846 23 D CB -0.262 40.562 40.800 0.039 0.000 0.941 23 D HN 0.466 nan 8.370 nan 0.000 0.456 24 Q N 0.017 119.867 119.800 0.084 0.000 2.322 24 Q HA 0.232 4.574 4.340 0.002 0.000 0.203 24 Q C 0.302 176.327 176.000 0.041 0.000 0.923 24 Q CA -0.047 55.796 55.803 0.066 0.000 0.949 24 Q CB 0.221 29.006 28.738 0.079 0.000 1.039 24 Q HN 0.305 nan 8.270 nan 0.000 0.496 25 I N 2.103 122.685 120.570 0.021 0.000 2.494 25 I HA -0.035 4.136 4.170 0.002 0.000 0.289 25 I C 0.075 176.056 176.117 -0.227 0.000 1.106 25 I CA -0.339 60.883 61.300 -0.130 0.000 1.369 25 I CB 0.068 37.957 38.000 -0.186 0.000 1.410 25 I HN 0.190 nan 8.210 nan 0.000 0.523 26 H N 7.513 126.395 119.070 -0.313 0.000 2.580 26 H HA 0.320 4.878 4.556 0.003 0.000 0.322 26 H C -1.405 173.684 175.328 -0.399 0.000 1.082 26 H CA -0.228 55.681 56.048 -0.232 0.000 1.383 26 H CB 0.383 30.082 29.762 -0.105 0.000 1.450 26 H HN 0.286 nan 8.280 nan 0.000 0.505 27 Y N 2.547 122.706 120.300 -0.234 0.000 2.335 27 Y HA 0.237 4.788 4.550 0.002 0.000 0.338 27 Y C 0.779 176.381 175.900 -0.497 0.000 0.977 27 Y CA -0.764 57.138 58.100 -0.329 0.000 1.114 27 Y CB 1.344 39.677 38.460 -0.211 0.000 1.182 27 Y HN 0.693 nan 8.280 nan 0.000 0.463 28 S N 3.204 118.711 115.700 -0.322 0.000 2.634 28 S HA 0.550 5.022 4.470 0.002 0.000 0.261 28 S C -2.496 171.933 174.600 -0.285 0.000 1.271 28 S CA -1.086 56.938 58.200 -0.293 0.000 0.985 28 S CB 0.793 63.895 63.200 -0.163 0.000 0.968 28 S HN 0.367 nan 8.310 nan 0.000 0.568 29 P HA 0.354 nan 4.420 nan 0.000 0.275 29 P C -0.549 176.351 177.300 -0.667 0.000 1.266 29 P CA -0.647 62.211 63.100 -0.403 0.000 0.793 29 P CB 0.409 31.893 31.700 -0.361 0.000 1.074 30 R N 0.598 120.828 120.500 -0.451 0.000 2.349 30 R HA 0.398 4.739 4.340 0.002 0.000 0.299 30 R C -0.537 175.544 176.300 -0.364 0.000 1.027 30 R CA -0.130 55.780 56.100 -0.316 0.000 0.958 30 R CB 0.314 30.602 30.300 -0.020 0.000 1.047 30 R HN 0.483 nan 8.270 nan 0.000 0.468 31 Y N 0.230 120.600 120.300 0.117 0.000 2.602 31 Y HA 0.728 5.280 4.550 0.002 0.000 0.330 31 Y C 0.159 176.204 175.900 0.242 0.000 1.114 31 Y CA -0.900 57.289 58.100 0.149 0.000 1.182 31 Y CB 1.913 40.449 38.460 0.127 0.000 1.305 31 Y HN 0.619 nan 8.280 nan 0.000 0.502 32 A N 0.402 123.470 122.820 0.414 0.000 2.605 32 A HA 0.601 4.922 4.320 0.002 0.000 0.294 32 A C -1.213 176.535 177.584 0.273 0.000 1.062 32 A CA -0.443 51.781 52.037 0.312 0.000 0.682 32 A CB 1.214 20.310 19.000 0.159 0.000 1.278 32 A HN 0.708 nan 8.150 nan 0.000 0.410 33 D N -0.172 120.379 120.400 0.253 0.000 3.351 33 D HA 0.269 4.910 4.640 0.002 0.000 0.189 33 D C 0.033 176.380 176.300 0.078 0.000 1.205 33 D CA 0.938 55.044 54.000 0.177 0.000 1.458 33 D CB 0.062 41.001 40.800 0.232 0.000 1.026 33 D HN 0.276 nan 8.370 nan 0.000 0.166 34 D N -1.002 119.417 120.400 0.031 0.000 2.766 34 D HA 0.065 4.707 4.640 0.002 0.000 0.284 34 D C 1.606 177.822 176.300 -0.139 0.000 1.050 34 D CA 0.226 54.201 54.000 -0.041 0.000 0.945 34 D CB 1.201 41.977 40.800 -0.040 0.000 1.272 34 D HN 0.173 nan 8.370 nan 0.000 0.482 35 E N -0.168 119.872 120.200 -0.266 0.000 2.166 35 E HA 0.057 4.409 4.350 0.002 0.000 0.192 35 E C 0.054 176.236 176.600 -0.696 0.000 0.967 35 E CA 0.639 56.685 56.400 -0.590 0.000 0.840 35 E CB 0.632 29.749 29.700 -0.972 0.000 0.795 35 E HN 0.300 nan 8.360 nan 0.000 0.470 36 Y N -0.257 119.942 120.300 -0.169 0.000 2.698 36 Y HA 0.474 5.026 4.550 0.002 0.000 0.332 36 Y C -0.006 175.632 175.900 -0.436 0.000 1.119 36 Y CA -1.262 56.608 58.100 -0.383 0.000 1.109 36 Y CB 0.942 39.018 38.460 -0.641 0.000 1.308 36 Y HN -0.295 nan 8.280 nan 0.000 0.499 37 E N 0.105 120.126 120.200 -0.299 0.000 2.212 37 E HA 0.524 4.876 4.350 0.002 0.000 0.268 37 E C -2.066 174.467 176.600 -0.112 0.000 0.902 37 E CA -0.573 55.758 56.400 -0.115 0.000 0.779 37 E CB 1.236 30.892 29.700 -0.074 0.000 1.172 37 E HN 0.549 nan 8.360 nan 0.000 0.409 38 Y N 1.687 122.224 120.300 0.395 0.000 2.524 38 Y HA 0.610 5.161 4.550 0.002 0.000 0.344 38 Y C -0.114 175.934 175.900 0.247 0.000 1.012 38 Y CA -1.053 57.299 58.100 0.420 0.000 1.068 38 Y CB 1.949 40.639 38.460 0.384 0.000 1.249 38 Y HN 0.452 nan 8.280 nan 0.000 0.468 39 R N 0.444 121.106 120.500 0.269 0.000 2.626 39 R HA 0.487 4.829 4.340 0.002 0.000 0.274 39 R C -2.350 173.964 176.300 0.023 0.000 1.031 39 R CA -0.754 55.276 56.100 -0.117 0.000 0.898 39 R CB 1.041 30.990 30.300 -0.586 0.000 1.222 39 R HN 0.865 nan 8.270 nan 0.000 0.455 40 H N 2.050 121.100 119.070 -0.035 0.000 2.547 40 H HA 0.532 5.090 4.556 0.003 0.000 0.342 40 H C -0.906 174.310 175.328 -0.186 0.000 1.048 40 H CA -1.317 54.679 56.048 -0.087 0.000 1.204 40 H CB 2.215 31.965 29.762 -0.019 0.000 1.493 40 H HN 0.139 nan 8.280 nan 0.000 0.511 41 V N 4.727 124.570 119.914 -0.119 0.000 2.384 41 V HA 0.224 4.345 4.120 0.002 0.000 0.287 41 V C -0.393 175.568 176.094 -0.221 0.000 1.020 41 V CA -0.644 61.500 62.300 -0.259 0.000 0.850 41 V CB 1.076 32.711 31.823 -0.314 0.000 0.987 41 V HN 0.678 nan 8.190 nan 0.000 0.436 42 M N 7.080 126.549 119.600 -0.219 0.000 2.066 42 M HA 0.575 5.056 4.480 0.002 0.000 0.340 42 M C -0.696 175.528 176.300 -0.126 0.000 1.053 42 M CA -0.253 54.972 55.300 -0.125 0.000 0.983 42 M CB 1.118 33.699 32.600 -0.032 0.000 1.520 42 M HN 0.493 nan 8.290 nan 0.000 0.428 43 L N 2.056 123.208 121.223 -0.120 0.000 2.360 43 L HA 0.860 5.201 4.340 0.002 0.000 0.271 43 L C -2.393 174.430 176.870 -0.079 0.000 1.057 43 L CA -1.975 52.803 54.840 -0.104 0.000 0.803 43 L CB -0.596 41.397 42.059 -0.110 0.000 1.207 43 L HN 0.372 nan 8.230 nan 0.000 0.445 44 P HA 0.076 nan 4.420 nan 0.000 0.264 44 P C 0.048 177.268 177.300 -0.133 0.000 1.183 44 P CA -0.003 63.063 63.100 -0.057 0.000 0.763 44 P CB 0.458 32.169 31.700 0.018 0.000 0.807 45 K N 2.393 122.743 120.400 -0.085 0.000 2.152 45 K HA -0.165 4.157 4.320 0.002 0.000 0.206 45 K C 1.803 178.319 176.600 -0.140 0.000 1.048 45 K CA 1.676 57.911 56.287 -0.087 0.000 0.933 45 K CB -0.338 32.135 32.500 -0.045 0.000 0.721 45 K HN 0.480 nan 8.250 nan 0.000 0.447 46 A N 1.206 123.916 122.820 -0.185 0.000 2.014 46 A HA -0.082 4.239 4.320 0.002 0.000 0.218 46 A C 2.008 179.207 177.584 -0.641 0.000 1.163 46 A CA 0.807 52.697 52.037 -0.246 0.000 0.652 46 A CB -0.372 18.627 19.000 -0.002 0.000 0.808 46 A HN 0.273 nan 8.150 nan 0.000 0.449 47 M N -0.343 118.648 119.600 -1.015 0.000 2.279 47 M HA -0.096 4.385 4.480 0.002 0.000 0.264 47 M C 1.549 177.612 176.300 -0.396 0.000 1.062 47 M CA 1.383 56.021 55.300 -1.104 0.000 1.099 47 M CB -0.314 31.854 32.600 -0.720 0.000 1.394 47 M HN 0.433 nan 8.290 nan 0.000 0.426 48 L N -0.073 121.027 121.223 -0.205 0.000 2.191 48 L HA -0.216 4.125 4.340 0.002 0.000 0.212 48 L C 2.229 179.145 176.870 0.076 0.000 1.103 48 L CA 0.966 55.835 54.840 0.049 0.000 0.769 48 L CB -0.594 41.517 42.059 0.087 0.000 0.908 48 L HN 0.209 nan 8.230 nan 0.000 0.438 49 K N 0.162 120.534 120.400 -0.046 0.000 2.288 49 K HA 0.008 4.329 4.320 0.002 0.000 0.201 49 K C 1.778 178.384 176.600 0.011 0.000 1.048 49 K CA 0.996 57.266 56.287 -0.030 0.000 0.956 49 K CB -0.020 32.461 32.500 -0.032 0.000 0.746 49 K HN 0.235 nan 8.250 nan 0.000 0.461 50 A N -0.176 122.651 122.820 0.011 0.000 2.267 50 A HA 0.249 4.570 4.320 0.002 0.000 0.213 50 A C 0.500 178.111 177.584 0.045 0.000 1.192 50 A CA -0.210 51.858 52.037 0.050 0.000 0.851 50 A CB -0.131 18.936 19.000 0.111 0.000 0.881 50 A HN 0.137 nan 8.150 nan 0.000 0.494 51 I N 1.327 121.947 120.570 0.083 0.000 2.634 51 I HA 0.150 4.322 4.170 0.002 0.000 0.284 51 I C -2.242 173.950 176.117 0.125 0.000 1.124 51 I CA -1.904 59.440 61.300 0.074 0.000 1.417 51 I CB 0.913 38.974 38.000 0.101 0.000 1.396 51 I HN 0.037 nan 8.210 nan 0.000 0.571 52 P HA 0.018 nan 4.420 nan 0.000 0.268 52 P C 0.789 178.206 177.300 0.196 0.000 1.204 52 P CA -0.122 62.953 63.100 -0.042 0.000 0.768 52 P CB 0.550 32.067 31.700 -0.306 0.000 0.842 53 T N -0.685 113.987 114.554 0.197 0.000 2.699 53 T HA -0.261 4.091 4.350 0.002 0.000 0.268 53 T C 1.188 176.080 174.700 0.319 0.000 1.036 53 T CA 1.734 63.991 62.100 0.262 0.000 1.147 53 T CB -0.869 68.060 68.868 0.102 0.000 0.862 53 T HN 0.541 nan 8.240 nan 0.000 0.446 54 D N -0.602 119.940 120.400 0.236 0.000 2.378 54 D HA -0.128 4.514 4.640 0.002 0.000 0.227 54 D C 1.096 177.580 176.300 0.307 0.000 1.012 54 D CA 0.361 54.501 54.000 0.232 0.000 0.905 54 D CB -0.333 40.573 40.800 0.176 0.000 0.895 54 D HN 0.396 nan 8.370 nan 0.000 0.532 55 Y N -0.133 120.206 120.300 0.066 0.000 2.510 55 Y HA 0.221 4.773 4.550 0.002 0.000 0.273 55 Y C 0.670 176.457 175.900 -0.189 0.000 1.119 55 Y CA -0.513 57.533 58.100 -0.089 0.000 1.286 55 Y CB -0.041 38.301 38.460 -0.197 0.000 1.061 55 Y HN -0.157 nan 8.280 nan 0.000 0.542 56 F N -0.002 120.033 119.950 0.141 0.000 2.375 56 F HA 0.239 4.767 4.527 0.002 0.000 0.317 56 F C 0.725 176.548 175.800 0.039 0.000 1.124 56 F CA -0.823 57.217 58.000 0.067 0.000 1.050 56 F CB 0.380 39.408 39.000 0.048 0.000 1.314 56 F HN -0.243 nan 8.300 nan 0.000 0.511 57 N N 1.496 120.344 118.700 0.246 0.000 2.444 57 N HA 0.262 5.004 4.740 0.002 0.000 0.262 57 N C -2.309 173.268 175.510 0.113 0.000 0.974 57 N CA -1.904 51.225 53.050 0.132 0.000 0.933 57 N CB 1.867 40.403 38.487 0.082 0.000 1.137 57 N HN 0.117 nan 8.380 nan 0.000 0.498 58 P HA -0.181 nan 4.420 nan 0.000 0.216 58 P C 0.970 178.293 177.300 0.037 0.000 1.150 58 P CA 1.460 64.592 63.100 0.053 0.000 0.843 58 P CB 0.410 32.137 31.700 0.046 0.000 0.787 59 E N -1.377 118.846 120.200 0.039 0.000 2.011 59 E HA -0.104 4.247 4.350 0.002 0.000 0.191 59 E C 2.097 178.712 176.600 0.025 0.000 0.980 59 E CA 1.548 57.966 56.400 0.029 0.000 0.814 59 E CB -1.879 27.839 29.700 0.031 0.000 0.775 59 E HN 0.093 nan 8.360 nan 0.000 0.454 60 T N -0.573 113.999 114.554 0.030 0.000 3.035 60 T HA 0.082 4.433 4.350 0.002 0.000 0.268 60 T C 1.290 176.006 174.700 0.027 0.000 1.109 60 T CA 1.771 63.883 62.100 0.021 0.000 1.119 60 T CB -0.679 68.196 68.868 0.012 0.000 0.900 60 T HN 0.578 nan 8.240 nan 0.000 0.503 61 G N 1.391 110.221 108.800 0.050 0.000 2.160 61 G HA2 -0.259 3.702 3.960 0.002 0.000 0.251 61 G HA3 -0.259 3.702 3.960 0.002 0.000 0.251 61 G C 0.317 175.297 174.900 0.134 0.000 1.008 61 G CA 0.932 46.068 45.100 0.060 0.000 0.724 61 G HN 1.026 nan 8.290 nan 0.000 0.514 62 T N -2.107 112.532 114.554 0.140 0.000 2.922 62 T HA 0.769 5.120 4.350 0.002 0.000 0.281 62 T C 0.587 175.378 174.700 0.152 0.000 1.005 62 T CA -1.059 61.121 62.100 0.133 0.000 0.982 62 T CB 1.769 70.648 68.868 0.018 0.000 1.158 62 T HN 0.456 nan 8.240 nan 0.000 0.566 63 L N 1.521 122.736 121.223 -0.015 0.000 2.397 63 L HA 0.430 4.771 4.340 0.002 0.000 0.271 63 L C 1.176 177.988 176.870 -0.098 0.000 1.148 63 L CA -1.020 53.710 54.840 -0.183 0.000 0.825 63 L CB 0.644 42.537 42.059 -0.277 0.000 1.117 63 L HN 0.786 nan 8.230 nan 0.000 0.456 64 R N 2.454 122.897 120.500 -0.096 0.000 2.637 64 R HA 0.393 4.735 4.340 0.002 0.000 0.269 64 R C -0.236 176.017 176.300 -0.078 0.000 1.089 64 R CA -0.915 55.150 56.100 -0.059 0.000 1.177 64 R CB 0.497 30.772 30.300 -0.042 0.000 1.091 64 R HN 0.293 nan 8.270 nan 0.000 0.540 65 I N 2.180 122.730 120.570 -0.034 0.000 2.752 65 I HA -0.056 4.115 4.170 0.002 0.000 0.289 65 I C 0.272 176.377 176.117 -0.021 0.000 1.197 65 I CA 0.403 61.701 61.300 -0.004 0.000 1.432 65 I CB -0.513 37.510 38.000 0.039 0.000 1.359 65 I HN 0.520 nan 8.210 nan 0.000 0.571 66 L N 6.624 127.876 121.223 0.048 0.000 2.346 66 L HA 0.400 4.742 4.340 0.002 0.000 0.276 66 L C 0.327 177.289 176.870 0.154 0.000 1.006 66 L CA -0.789 54.079 54.840 0.046 0.000 0.817 66 L CB 1.482 43.604 42.059 0.104 0.000 1.272 66 L HN 0.540 nan 8.230 nan 0.000 0.421 67 Q N 1.030 120.810 119.800 -0.034 0.000 2.443 67 Q HA 0.006 4.347 4.340 0.002 0.000 0.232 67 Q C 0.853 176.620 176.000 -0.389 0.000 1.026 67 Q CA -0.103 55.646 55.803 -0.090 0.000 0.924 67 Q CB 1.293 29.967 28.738 -0.107 0.000 1.256 67 Q HN 0.614 nan 8.270 nan 0.000 0.519 68 E N 1.277 121.205 120.200 -0.453 0.000 2.086 68 E HA -0.321 4.030 4.350 0.002 0.000 0.200 68 E C 1.466 177.459 176.600 -1.012 0.000 1.012 68 E CA 1.867 57.657 56.400 -1.017 0.000 0.812 68 E CB 0.144 29.555 29.700 -0.482 0.000 0.743 68 E HN 0.636 nan 8.360 nan 0.000 0.453 69 E N -0.091 119.811 120.200 -0.497 0.000 2.204 69 E HA -0.192 4.159 4.350 0.002 0.000 0.195 69 E C 1.758 178.209 176.600 -0.249 0.000 0.990 69 E CA 1.357 57.569 56.400 -0.313 0.000 0.821 69 E CB 0.153 29.750 29.700 -0.171 0.000 0.750 69 E HN 0.375 nan 8.360 nan 0.000 0.477 70 E N -0.178 119.859 120.200 -0.272 0.000 2.021 70 E HA -0.127 4.225 4.350 0.002 0.000 0.189 70 E C 2.096 178.709 176.600 0.021 0.000 0.980 70 E CA 1.171 57.510 56.400 -0.103 0.000 0.803 70 E CB -0.439 29.143 29.700 -0.197 0.000 0.766 70 E HN 0.557 nan 8.360 nan 0.000 0.449 71 W N 1.425 122.730 121.300 0.008 0.000 2.425 71 W HA -0.017 4.645 4.660 0.002 0.000 0.277 71 W C 1.555 178.109 176.519 0.058 0.000 1.231 71 W CA 0.173 57.536 57.345 0.029 0.000 1.248 71 W CB -0.593 28.866 29.460 -0.000 0.000 1.117 71 W HN -0.051 nan 8.180 nan 0.000 0.568 72 R N 0.964 121.494 120.500 0.049 0.000 2.092 72 R HA -0.047 4.295 4.340 0.002 0.000 0.231 72 R C 2.793 179.155 176.300 0.102 0.000 1.119 72 R CA 1.514 57.668 56.100 0.089 0.000 0.970 72 R CB -0.930 29.260 30.300 -0.184 0.000 0.864 72 R HN 0.298 nan 8.270 nan 0.000 0.440 73 G N 0.662 109.500 108.800 0.064 0.000 2.509 73 G HA2 -0.156 3.805 3.960 0.002 0.000 0.218 73 G HA3 -0.156 3.805 3.960 0.002 0.000 0.218 73 G C 1.319 176.292 174.900 0.121 0.000 1.124 73 G CA 0.195 45.345 45.100 0.083 0.000 0.776 73 G HN 0.156 nan 8.290 nan 0.000 0.547 74 L N -0.448 120.881 121.223 0.176 0.000 2.418 74 L HA 0.253 4.594 4.340 0.002 0.000 0.218 74 L C 2.101 179.059 176.870 0.146 0.000 1.125 74 L CA 0.725 55.663 54.840 0.164 0.000 0.835 74 L CB 0.172 42.350 42.059 0.199 0.000 0.953 74 L HN 0.376 nan 8.230 nan 0.000 0.454 75 G N 0.078 108.979 108.800 0.168 0.000 2.205 75 G HA2 -0.194 3.768 3.960 0.002 0.000 0.180 75 G HA3 -0.194 3.768 3.960 0.002 0.000 0.180 75 G C 0.216 175.244 174.900 0.214 0.000 1.004 75 G CA -0.606 44.591 45.100 0.162 0.000 0.670 75 G HN 0.166 nan 8.290 nan 0.000 0.496 76 I N 3.509 124.239 120.570 0.267 0.000 2.406 76 I HA 0.259 4.430 4.170 0.002 0.000 0.293 76 I C 0.982 177.310 176.117 0.353 0.000 1.101 76 I CA 0.524 62.023 61.300 0.331 0.000 1.334 76 I CB 0.698 38.863 38.000 0.274 0.000 1.421 76 I HN 0.247 nan 8.210 nan 0.000 0.513 77 T N 3.549 118.257 114.554 0.256 0.000 2.747 77 T HA 0.468 4.819 4.350 0.002 0.000 0.301 77 T C -0.265 174.428 174.700 -0.011 0.000 0.952 77 T CA -0.713 61.458 62.100 0.119 0.000 0.983 77 T CB 0.856 69.742 68.868 0.030 0.000 0.930 77 T HN 0.558 nan 8.240 nan 0.000 0.494 78 Q N 1.963 121.848 119.800 0.143 0.000 2.495 78 Q HA 0.529 4.870 4.340 0.002 0.000 0.287 78 Q C -0.475 175.698 176.000 0.289 0.000 1.078 78 Q CA -1.055 54.796 55.803 0.081 0.000 0.793 78 Q CB 2.539 31.242 28.738 -0.058 0.000 1.459 78 Q HN 0.670 nan 8.270 nan 0.000 0.422 79 S N 0.640 116.573 115.700 0.389 0.000 2.617 79 S HA 0.275 4.746 4.470 0.002 0.000 0.259 79 S C -0.057 174.792 174.600 0.415 0.000 1.301 79 S CA -0.593 57.824 58.200 0.363 0.000 0.984 79 S CB 0.299 63.686 63.200 0.312 0.000 0.954 79 S HN 0.292 nan 8.310 nan 0.000 0.572 80 L N 1.668 123.015 121.223 0.206 0.000 2.367 80 L HA 0.384 4.725 4.340 0.002 0.000 0.275 80 L C 1.512 178.403 176.870 0.035 0.000 1.129 80 L CA 0.887 55.811 54.840 0.139 0.000 0.839 80 L CB -0.388 41.709 42.059 0.064 0.000 1.133 80 L HN 1.095 nan 8.230 nan 0.000 0.453 81 G N 2.679 111.512 108.800 0.054 0.000 2.192 81 G HA2 -0.209 3.753 3.960 0.002 0.000 0.193 81 G HA3 -0.209 3.753 3.960 0.002 0.000 0.193 81 G C -0.344 174.481 174.900 -0.124 0.000 0.999 81 G CA -0.645 44.402 45.100 -0.089 0.000 0.659 81 G HN 0.521 nan 8.290 nan 0.000 0.503 82 W N 2.342 123.737 121.300 0.159 0.000 2.322 82 W HA 0.582 5.243 4.660 0.002 0.000 0.307 82 W C 0.635 177.284 176.519 0.217 0.000 1.220 82 W CA -0.317 57.101 57.345 0.121 0.000 1.210 82 W CB 0.749 30.233 29.460 0.038 0.000 1.223 82 W HN 0.376 nan 8.180 nan 0.000 0.511 83 E N 3.374 123.791 120.200 0.363 0.000 2.210 83 E HA 0.457 4.809 4.350 0.002 0.000 0.266 83 E C -0.848 175.895 176.600 0.238 0.000 0.883 83 E CA -1.088 55.495 56.400 0.305 0.000 0.761 83 E CB 1.964 31.768 29.700 0.173 0.000 1.156 83 E HN 0.478 nan 8.360 nan 0.000 0.412 84 M N 4.443 124.159 119.600 0.193 0.000 2.219 84 M HA 0.218 4.699 4.480 0.002 0.000 0.353 84 M C -1.410 174.983 176.300 0.155 0.000 1.304 84 M CA -0.310 55.024 55.300 0.057 0.000 1.115 84 M CB 0.231 32.823 32.600 -0.013 0.000 1.664 84 M HN 0.754 nan 8.290 nan 0.000 0.459 85 Y N 2.190 122.490 120.300 0.000 0.000 2.675 85 Y HA 0.792 5.344 4.550 0.002 0.000 0.328 85 Y C -1.262 174.619 175.900 -0.031 0.000 1.092 85 Y CA -1.236 56.868 58.100 0.007 0.000 1.190 85 Y CB 0.964 39.436 38.460 0.020 0.000 1.350 85 Y HN 0.705 nan 8.280 nan 0.000 0.525 86 E N 1.168 121.435 120.200 0.111 0.000 2.331 86 E HA 0.551 4.902 4.350 0.002 0.000 0.275 86 E C -1.682 174.754 176.600 -0.273 0.000 0.895 86 E CA -1.230 55.067 56.400 -0.171 0.000 0.753 86 E CB 2.737 32.342 29.700 -0.158 0.000 1.216 86 E HN 0.851 nan 8.360 nan 0.000 0.434 87 V N 1.046 120.754 119.914 -0.343 0.000 2.644 87 V HA 0.591 4.713 4.120 0.002 0.000 0.295 87 V C -0.968 174.805 176.094 -0.536 0.000 1.053 87 V CA -0.403 61.731 62.300 -0.276 0.000 0.987 87 V CB 1.083 32.847 31.823 -0.097 0.000 1.006 87 V HN 0.700 nan 8.190 nan 0.000 0.472 88 H N 1.690 120.779 119.070 0.031 0.000 2.609 88 H HA 0.680 5.237 4.556 0.003 0.000 0.344 88 H C -0.659 174.667 175.328 -0.003 0.000 1.040 88 H CA -0.707 55.349 56.048 0.013 0.000 1.216 88 H CB 1.824 31.599 29.762 0.021 0.000 1.529 88 H HN 0.658 nan 8.280 nan 0.000 0.519 89 V N 4.878 124.842 119.914 0.083 0.000 2.432 89 V HA 0.252 4.373 4.120 0.002 0.000 0.275 89 V C -1.582 174.526 176.094 0.023 0.000 1.043 89 V CA -1.390 60.927 62.300 0.028 0.000 0.925 89 V CB 0.485 32.307 31.823 -0.002 0.000 0.985 89 V HN 0.728 nan 8.190 nan 0.000 0.466 90 P HA 0.260 nan 4.420 nan 0.000 0.274 90 P C -0.106 177.152 177.300 -0.070 0.000 1.256 90 P CA -0.672 62.404 63.100 -0.040 0.000 0.795 90 P CB 0.470 32.132 31.700 -0.064 0.000 1.038 91 E N 1.037 121.169 120.200 -0.114 0.000 2.415 91 E HA -0.036 4.316 4.350 0.002 0.000 0.262 91 E C -1.524 174.971 176.600 -0.176 0.000 1.038 91 E CA -0.946 55.381 56.400 -0.122 0.000 0.921 91 E CB -0.344 29.288 29.700 -0.114 0.000 0.950 91 E HN 0.326 nan 8.360 nan 0.000 0.438 92 P HA -0.233 nan 4.420 nan 0.000 0.218 92 P C 0.774 178.067 177.300 -0.013 0.000 1.146 92 P CA 1.359 64.449 63.100 -0.018 0.000 0.820 92 P CB -0.034 31.691 31.700 0.042 0.000 0.778 93 H N -2.278 116.800 119.070 0.013 0.000 2.539 93 H HA 0.198 4.756 4.556 0.002 0.000 0.267 93 H C 0.445 175.790 175.328 0.028 0.000 0.982 93 H CA -0.042 56.017 56.048 0.019 0.000 1.146 93 H CB -0.413 29.360 29.762 0.019 0.000 1.382 93 H HN 0.160 nan 8.280 nan 0.000 0.577 94 I N 2.624 122.997 120.570 -0.328 0.000 2.354 94 I HA 0.236 4.407 4.170 0.002 0.000 0.292 94 I C -0.383 175.680 176.117 -0.090 0.000 0.989 94 I CA -0.724 60.461 61.300 -0.192 0.000 1.188 94 I CB 1.961 39.809 38.000 -0.253 0.000 1.342 94 I HN -0.008 nan 8.210 nan 0.000 0.457 95 L N 6.867 128.080 121.223 -0.016 0.000 2.329 95 L HA 0.608 4.949 4.340 0.002 0.000 0.279 95 L C -0.639 176.164 176.870 -0.111 0.000 1.014 95 L CA -0.823 53.963 54.840 -0.090 0.000 0.814 95 L CB 1.703 43.745 42.059 -0.029 0.000 1.257 95 L HN 0.413 nan 8.230 nan 0.000 0.424 96 L N 2.559 123.609 121.223 -0.288 0.000 2.309 96 L HA 0.599 4.941 4.340 0.002 0.000 0.282 96 L C -0.978 175.629 176.870 -0.437 0.000 1.036 96 L CA -0.268 54.454 54.840 -0.196 0.000 0.806 96 L CB 1.421 43.407 42.059 -0.121 0.000 1.220 96 L HN 0.381 nan 8.230 nan 0.000 0.429 97 F N 1.515 121.465 119.950 0.000 0.000 2.599 97 F HA 0.641 5.169 4.527 0.002 0.000 0.311 97 F C -0.221 175.582 175.800 0.005 0.000 1.076 97 F CA -0.768 57.234 58.000 0.002 0.000 0.937 97 F CB 2.254 41.256 39.000 0.004 0.000 1.282 97 F HN 0.373 nan 8.300 nan 0.000 0.460 98 K N 1.150 121.670 120.400 0.200 0.000 2.548 98 K HA 0.866 5.188 4.320 0.002 0.000 0.282 98 K C -1.631 175.030 176.600 0.101 0.000 1.006 98 K CA -1.199 55.158 56.287 0.116 0.000 0.892 98 K CB 3.356 35.896 32.500 0.068 0.000 1.499 98 K HN 0.758 nan 8.250 nan 0.000 0.433 99 R N 0.946 121.489 120.500 0.072 0.000 2.687 99 R HA 0.165 4.506 4.340 0.002 0.000 0.265 99 R C -1.566 174.764 176.300 0.051 0.000 1.048 99 R CA -0.694 55.441 56.100 0.058 0.000 0.884 99 R CB 1.425 31.758 30.300 0.055 0.000 1.258 99 R HN 0.856 nan 8.270 nan 0.000 0.469 100 E N 2.733 122.961 120.200 0.046 0.000 2.415 100 E HA 0.005 4.356 4.350 0.002 0.000 0.263 100 E C -0.527 176.111 176.600 0.064 0.000 0.995 100 E CA 0.107 56.537 56.400 0.050 0.000 0.915 100 E CB 0.920 30.643 29.700 0.038 0.000 0.951 100 E HN 0.296 nan 8.360 nan 0.000 0.449 101 K N 2.968 123.421 120.400 0.089 0.000 2.379 101 K HA -0.000 4.321 4.320 0.002 0.000 0.284 101 K C -0.782 175.932 176.600 0.190 0.000 1.044 101 K CA -0.089 56.274 56.287 0.126 0.000 0.974 101 K CB 0.559 33.135 32.500 0.126 0.000 0.962 101 K HN 0.375 nan 8.250 nan 0.000 0.474 102 D N 2.889 123.392 120.400 0.171 0.000 2.198 102 D HA 0.400 5.041 4.640 0.002 0.000 0.247 102 D C -1.438 175.031 176.300 0.282 0.000 1.010 102 D CA -0.132 53.952 54.000 0.140 0.000 0.880 102 D CB 0.616 41.447 40.800 0.051 0.000 1.209 102 D HN 0.454 nan 8.370 nan 0.000 0.451 103 Y N -1.409 118.891 120.300 0.001 0.000 2.852 103 Y HA 0.251 4.803 4.550 0.003 0.000 0.350 103 Y C -1.268 174.632 175.900 0.000 0.000 1.272 103 Y CA -1.152 56.948 58.100 0.000 0.000 1.086 103 Y CB 0.386 38.846 38.460 -0.000 0.000 1.408 103 Y HN 0.218 nan 8.280 nan 0.000 0.447 104 Q N 2.615 122.457 119.800 0.069 0.000 2.962 104 Q HA 0.202 4.544 4.340 0.002 0.000 0.251 104 Q C 0.207 176.128 176.000 -0.131 0.000 1.380 104 Q CA 0.366 56.150 55.803 -0.032 0.000 0.926 104 Q CB -0.423 28.341 28.738 0.044 0.000 1.704 104 Q HN 0.753 nan 8.270 nan 0.000 0.563 105 M N -1.298 118.008 119.600 -0.489 0.000 2.484 105 M HA 0.231 4.713 4.480 0.002 0.000 0.307 105 M C -0.368 175.761 176.300 -0.285 0.000 1.149 105 M CA -0.163 54.775 55.300 -0.602 0.000 0.972 105 M CB 0.455 32.155 32.600 -1.501 0.000 1.400 105 M HN -0.084 nan 8.290 nan 0.000 0.508 106 K N 1.456 121.747 120.400 -0.180 0.000 2.800 106 K HA 0.404 4.725 4.320 0.002 0.000 0.185 106 K C -0.819 175.743 176.600 -0.063 0.000 1.082 106 K CA -0.151 56.071 56.287 -0.109 0.000 0.978 106 K CB 0.682 33.121 32.500 -0.101 0.000 1.364 106 K HN 0.116 nan 8.250 nan 0.000 0.592 107 S N 2.747 118.420 115.700 -0.045 0.000 2.563 107 S HA -0.087 4.384 4.470 0.002 0.000 0.294 107 S C 0.514 175.104 174.600 -0.018 0.000 1.279 107 S CA 0.134 58.322 58.200 -0.021 0.000 1.069 107 S CB 0.200 63.397 63.200 -0.006 0.000 0.828 107 S HN 0.494 nan 8.310 nan 0.000 0.497 108 Q N 2.666 122.458 119.800 -0.013 0.000 2.286 108 Q HA 0.402 4.743 4.340 0.002 0.000 0.250 108 Q C 0.556 176.553 176.000 -0.006 0.000 1.021 108 Q CA -1.013 54.784 55.803 -0.011 0.000 0.930 108 Q CB 0.628 29.359 28.738 -0.011 0.000 1.266 108 Q HN 0.568 nan 8.270 nan 0.000 0.491 109 Q N -0.417 119.381 119.800 -0.005 0.000 2.167 109 Q HA -0.041 4.301 4.340 0.002 0.000 0.202 109 Q C -0.093 175.906 176.000 -0.001 0.000 0.970 109 Q CA 1.269 57.071 55.803 -0.002 0.000 0.855 109 Q CB 0.210 28.947 28.738 -0.002 0.000 0.911 109 Q HN 0.367 nan 8.270 nan 0.000 0.438 110 R N -1.178 119.321 120.500 -0.002 0.000 2.744 110 R HA 0.405 4.746 4.340 0.002 0.000 0.279 110 R C -0.138 176.161 176.300 -0.001 0.000 0.977 110 R CA -0.393 55.707 56.100 -0.001 0.000 0.906 110 R CB 1.311 31.611 30.300 -0.001 0.000 1.197 110 R HN 0.123 nan 8.270 nan 0.000 0.463 111 G N 1.699 110.500 108.800 0.001 0.000 2.242 111 G HA2 -0.261 3.700 3.960 0.002 0.000 0.265 111 G HA3 -0.261 3.700 3.960 0.002 0.000 0.265 111 G C 0.610 175.510 174.900 0.001 0.000 0.832 111 G CA 0.552 45.653 45.100 0.002 0.000 1.181 111 G HN 0.839 nan 8.290 nan 0.000 0.428 112 G N 0.000 108.801 108.800 0.001 0.000 5.446 112 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 112 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 112 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925