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 1rsc_1_P DATA FIRST_RESID 2 DATA SEQUENCE SMKTLPKERR FETFSYLPPL SDRQIAAQIE YMIEQGFHPL IEFNEHSNPE DATA SEQUENCE XXXXXXXXXX XXEFYWTMWK LPLFDCKSPQ QVLDEVRECR SEYGDCYIRV DATA SEQUENCE AGFDNIKECQ TVSFIVHRPG R 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 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 M N 0.883 120.487 119.600 0.006 0.000 2.219 3 M HA 0.511 4.991 4.480 -0.000 0.000 0.353 3 M C -0.310 175.995 176.300 0.008 0.000 1.304 3 M CA 0.012 55.316 55.300 0.007 0.000 1.115 3 M CB 0.189 32.793 32.600 0.007 0.000 1.664 3 M HN 0.039 nan 8.290 nan 0.000 0.459 4 K N 2.043 122.449 120.400 0.010 0.000 2.143 4 K HA 0.355 4.675 4.320 -0.000 0.000 0.272 4 K C -0.302 176.305 176.600 0.012 0.000 1.001 4 K CA -0.523 55.770 56.287 0.011 0.000 0.915 4 K CB 1.437 33.945 32.500 0.012 0.000 1.047 4 K HN 0.637 nan 8.250 nan 0.000 0.458 5 T N 2.879 117.440 114.554 0.011 0.000 2.814 5 T HA 0.078 4.428 4.350 -0.000 0.000 0.297 5 T C -0.036 174.673 174.700 0.014 0.000 0.956 5 T CA -0.442 61.665 62.100 0.011 0.000 1.123 5 T CB 0.258 69.132 68.868 0.009 0.000 0.902 5 T HN 0.263 nan 8.240 nan 0.000 0.528 6 L N 6.850 128.084 121.223 0.018 0.000 2.462 6 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 6 L C -1.836 175.046 176.870 0.019 0.000 1.166 6 L CA -1.224 53.631 54.840 0.024 0.000 0.880 6 L CB 0.047 42.127 42.059 0.034 0.000 1.142 6 L HN 0.458 nan 8.230 nan 0.000 0.473 7 P HA 0.136 nan 4.420 nan 0.000 0.271 7 P C -1.350 175.954 177.300 0.007 0.000 1.218 7 P CA -0.274 62.831 63.100 0.009 0.000 0.780 7 P CB 0.323 32.026 31.700 0.005 0.000 0.901 8 K N 2.310 122.711 120.400 0.003 0.000 2.312 8 K HA 0.287 4.607 4.320 -0.000 0.000 0.287 8 K C 0.059 176.652 176.600 -0.012 0.000 1.062 8 K CA -0.105 56.180 56.287 -0.003 0.000 0.934 8 K CB 0.878 33.376 32.500 -0.003 0.000 1.027 8 K HN 0.503 nan 8.250 nan 0.000 0.478 9 E N 3.107 123.290 120.200 -0.028 0.000 2.311 9 E HA 0.099 4.449 4.350 -0.000 0.000 0.281 9 E C -1.240 175.309 176.600 -0.085 0.000 0.905 9 E CA -0.728 55.647 56.400 -0.043 0.000 0.778 9 E CB 1.733 31.401 29.700 -0.054 0.000 1.240 9 E HN 0.418 nan 8.360 nan 0.000 0.410 10 R N 2.963 123.410 120.500 -0.089 0.000 2.623 10 R HA 0.150 4.490 4.340 -0.000 0.000 0.271 10 R C -0.318 175.750 176.300 -0.386 0.000 1.043 10 R CA 0.147 56.116 56.100 -0.218 0.000 1.083 10 R CB 0.450 30.633 30.300 -0.195 0.000 0.974 10 R HN 0.406 nan 8.270 nan 0.000 0.436 11 R N 2.997 123.169 120.500 -0.547 0.000 2.960 11 R HA 0.359 4.699 4.340 -0.000 0.000 0.249 11 R C -0.602 175.166 176.300 -0.887 0.000 1.192 11 R CA -0.745 55.042 56.100 -0.522 0.000 1.035 11 R CB 0.450 30.652 30.300 -0.164 0.000 1.234 11 R HN 0.636 nan 8.270 nan 0.000 0.493 12 F N 0.474 120.469 119.950 0.074 0.000 2.671 12 F HA 0.249 4.776 4.527 -0.000 0.000 0.384 12 F C 0.263 176.104 175.800 0.069 0.000 1.351 12 F CA -0.410 57.635 58.000 0.074 0.000 1.151 12 F CB 0.433 39.502 39.000 0.116 0.000 1.147 12 F HN 0.308 nan 8.300 nan 0.000 0.513 13 E N -0.681 119.602 120.200 0.138 0.000 3.221 13 E HA -0.211 4.139 4.350 -0.000 0.000 0.267 13 E C -0.026 176.641 176.600 0.111 0.000 1.421 13 E CA 1.129 57.584 56.400 0.091 0.000 1.922 13 E CB -1.127 28.584 29.700 0.018 0.000 2.010 13 E HN 0.207 nan 8.360 nan 0.000 0.520 14 T N 1.298 115.846 114.554 -0.010 0.000 2.908 14 T HA 0.213 4.563 4.350 -0.000 0.000 0.301 14 T C 0.652 175.310 174.700 -0.070 0.000 1.019 14 T CA 0.978 62.970 62.100 -0.179 0.000 1.152 14 T CB -0.200 68.393 68.868 -0.457 0.000 0.966 14 T HN 0.399 nan 8.240 nan 0.000 0.540 15 F N 0.414 120.441 119.950 0.127 0.000 2.619 15 F HA -0.269 4.258 4.527 -0.000 0.000 0.425 15 F C 1.980 177.866 175.800 0.142 0.000 0.575 15 F CA 0.865 58.920 58.000 0.092 0.000 1.289 15 F CB -2.625 36.379 39.000 0.007 0.000 1.859 15 F HN 0.678 nan 8.300 nan 0.000 0.280 16 S N -1.292 114.626 115.700 0.363 0.000 2.607 16 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 16 S C 1.268 175.953 174.600 0.142 0.000 0.969 16 S CA 0.776 59.149 58.200 0.288 0.000 0.927 16 S CB -0.443 62.958 63.200 0.335 0.000 0.772 16 S HN 0.426 nan 8.310 nan 0.000 0.533 17 Y N 1.140 121.523 120.300 0.137 0.000 2.449 17 Y HA 0.497 5.047 4.550 -0.000 0.000 0.254 17 Y C 0.802 176.751 175.900 0.082 0.000 1.140 17 Y CA -0.622 57.535 58.100 0.094 0.000 1.272 17 Y CB 0.176 38.676 38.460 0.067 0.000 1.114 17 Y HN 0.225 nan 8.280 nan 0.000 0.525 18 L N 2.354 123.700 121.223 0.205 0.000 2.399 18 L HA 0.292 4.632 4.340 -0.000 0.000 0.266 18 L C -1.900 175.007 176.870 0.061 0.000 1.114 18 L CA -2.201 52.706 54.840 0.112 0.000 0.804 18 L CB 0.284 42.389 42.059 0.076 0.000 1.146 18 L HN -0.091 nan 8.230 nan 0.000 0.451 19 P HA 0.097 nan 4.420 nan 0.000 0.265 19 P C -2.492 174.807 177.300 -0.001 0.000 1.193 19 P CA -0.863 62.244 63.100 0.010 0.000 0.765 19 P CB -0.463 31.237 31.700 -0.001 0.000 0.823 20 P HA 0.007 nan 4.420 nan 0.000 0.263 20 P C -0.021 177.266 177.300 -0.021 0.000 1.175 20 P CA 0.404 63.509 63.100 0.008 0.000 0.761 20 P CB 0.227 31.933 31.700 0.011 0.000 0.794 21 L N 2.154 123.357 121.223 -0.034 0.000 2.462 21 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 21 L C 1.207 178.052 176.870 -0.041 0.000 1.166 21 L CA -0.272 54.518 54.840 -0.083 0.000 0.880 21 L CB -0.048 41.926 42.059 -0.142 0.000 1.142 21 L HN 0.495 nan 8.230 nan 0.000 0.473 22 S N 1.087 116.757 115.700 -0.050 0.000 2.580 22 S HA -0.010 4.459 4.470 -0.000 0.000 0.266 22 S C 0.765 175.353 174.600 -0.019 0.000 1.354 22 S CA -0.719 57.465 58.200 -0.028 0.000 1.008 22 S CB 0.972 64.152 63.200 -0.033 0.000 0.898 22 S HN 0.609 nan 8.310 nan 0.000 0.555 23 D N 0.415 120.814 120.400 -0.001 0.000 2.264 23 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 23 D C 1.997 178.301 176.300 0.007 0.000 0.966 23 D CA 0.820 54.828 54.000 0.014 0.000 0.864 23 D CB -0.035 40.775 40.800 0.018 0.000 0.933 23 D HN 0.534 nan 8.370 nan 0.000 0.499 24 R N 0.207 120.701 120.500 -0.009 0.000 2.090 24 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 24 R C 2.262 178.541 176.300 -0.036 0.000 1.110 24 R CA 0.727 56.818 56.100 -0.015 0.000 0.973 24 R CB 0.030 30.318 30.300 -0.019 0.000 0.869 24 R HN 0.263 nan 8.270 nan 0.000 0.440 25 Q N 0.221 119.981 119.800 -0.066 0.000 2.123 25 Q HA -0.037 4.303 4.340 -0.000 0.000 0.199 25 Q C 2.107 178.016 176.000 -0.152 0.000 0.966 25 Q CA 0.958 56.683 55.803 -0.131 0.000 0.845 25 Q CB 0.098 28.732 28.738 -0.174 0.000 0.907 25 Q HN 0.345 nan 8.270 nan 0.000 0.439 26 I N 0.546 121.069 120.570 -0.079 0.000 2.226 26 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 26 I C 2.293 178.460 176.117 0.083 0.000 1.100 26 I CA 1.064 62.371 61.300 0.011 0.000 1.374 26 I CB -0.313 37.760 38.000 0.121 0.000 1.057 26 I HN 0.167 nan 8.210 nan 0.000 0.413 27 A N 0.484 123.337 122.820 0.055 0.000 1.968 27 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 27 A C 2.505 180.129 177.584 0.067 0.000 1.169 27 A CA 1.370 53.451 52.037 0.073 0.000 0.638 27 A CB -0.557 18.472 19.000 0.049 0.000 0.812 27 A HN 0.415 nan 8.150 nan 0.000 0.446 28 A N -1.045 121.788 122.820 0.021 0.000 1.969 28 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 28 A C 2.095 179.717 177.584 0.063 0.000 1.169 28 A CA 1.524 53.572 52.037 0.018 0.000 0.635 28 A CB -0.330 18.645 19.000 -0.042 0.000 0.810 28 A HN 0.450 nan 8.150 nan 0.000 0.445 29 Q N -0.348 119.480 119.800 0.047 0.000 2.123 29 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 29 Q C 2.039 178.242 176.000 0.338 0.000 0.966 29 Q CA 1.085 56.980 55.803 0.153 0.000 0.845 29 Q CB -0.346 28.378 28.738 -0.022 0.000 0.907 29 Q HN 0.777 nan 8.270 nan 0.000 0.439 30 I N 0.614 121.357 120.570 0.288 0.000 2.439 30 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 30 I C 2.061 178.287 176.117 0.182 0.000 1.139 30 I CA 0.822 62.276 61.300 0.257 0.000 1.438 30 I CB -0.123 38.001 38.000 0.207 0.000 1.085 30 I HN 0.211 nan 8.210 nan 0.000 0.427 31 E N 0.246 120.538 120.200 0.152 0.000 2.051 31 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 31 E C 2.087 178.753 176.600 0.109 0.000 0.991 31 E CA 1.550 58.014 56.400 0.106 0.000 0.799 31 E CB -0.245 29.508 29.700 0.088 0.000 0.748 31 E HN 0.461 nan 8.360 nan 0.000 0.449 32 Y N 1.212 121.542 120.300 0.050 0.000 2.114 32 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 32 Y C 2.162 178.063 175.900 0.003 0.000 1.165 32 Y CA 1.798 59.920 58.100 0.037 0.000 1.148 32 Y CB -0.218 38.296 38.460 0.090 0.000 0.972 32 Y HN -0.013 nan 8.280 nan 0.000 0.504 33 M N -0.563 119.085 119.600 0.080 0.000 2.082 33 M HA -0.310 4.170 4.480 -0.000 0.000 0.258 33 M C 2.025 178.202 176.300 -0.205 0.000 1.071 33 M CA 1.936 57.246 55.300 0.016 0.000 1.103 33 M CB -0.586 32.157 32.600 0.238 0.000 1.307 33 M HN 0.282 nan 8.290 nan 0.000 0.409 34 I N 0.111 120.633 120.570 -0.080 0.000 2.151 34 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 34 I C 2.362 178.369 176.117 -0.183 0.000 1.080 34 I CA 1.709 62.956 61.300 -0.088 0.000 1.339 34 I CB -1.598 36.392 38.000 -0.016 0.000 1.039 34 I HN 0.385 nan 8.210 nan 0.000 0.409 35 E N 0.449 120.520 120.200 -0.215 0.000 2.072 35 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 35 E C 2.120 178.485 176.600 -0.392 0.000 0.985 35 E CA 0.889 57.147 56.400 -0.238 0.000 0.801 35 E CB -0.113 29.478 29.700 -0.182 0.000 0.750 35 E HN 0.508 nan 8.360 nan 0.000 0.452 36 Q N -0.733 118.655 119.800 -0.686 0.000 2.369 36 Q HA -0.026 4.313 4.340 -0.000 0.000 0.206 36 Q C 1.329 176.783 176.000 -0.911 0.000 0.963 36 Q CA 1.012 56.219 55.803 -0.994 0.000 0.894 36 Q CB 0.285 27.930 28.738 -1.822 0.000 0.965 36 Q HN 0.481 nan 8.270 nan 0.000 0.475 37 G N -0.098 108.315 108.800 -0.644 0.000 2.157 37 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 37 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 37 G C -0.226 174.462 174.900 -0.354 0.000 0.982 37 G CA -0.154 44.714 45.100 -0.387 0.000 0.650 37 G HN 0.172 nan 8.290 nan 0.000 0.527 38 F N 1.262 121.066 119.950 -0.244 0.000 2.459 38 F HA 0.540 5.067 4.527 -0.000 0.000 0.346 38 F C 1.169 176.791 175.800 -0.296 0.000 1.128 38 F CA -1.044 56.804 58.000 -0.253 0.000 1.268 38 F CB 0.240 39.181 39.000 -0.098 0.000 1.161 38 F HN 0.149 nan 8.300 nan 0.000 0.583 39 H N 1.657 120.929 119.070 0.336 0.000 2.552 39 H HA 0.323 4.878 4.556 -0.000 0.000 0.311 39 H C -2.316 173.086 175.328 0.125 0.000 1.071 39 H CA -1.847 54.319 56.048 0.196 0.000 1.307 39 H CB 0.452 30.331 29.762 0.194 0.000 1.416 39 H HN 0.253 nan 8.280 nan 0.000 0.464 40 P HA 0.043 nan 4.420 nan 0.000 0.271 40 P C -1.022 176.296 177.300 0.032 0.000 1.216 40 P CA -0.358 62.802 63.100 0.099 0.000 0.776 40 P CB 0.751 32.508 31.700 0.096 0.000 0.881 41 L N 3.875 125.118 121.223 0.033 0.000 2.464 41 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 41 L C -1.541 175.365 176.870 0.061 0.000 0.965 41 L CA -0.537 54.316 54.840 0.021 0.000 0.833 41 L CB 1.563 43.621 42.059 -0.003 0.000 1.296 41 L HN 0.110 nan 8.230 nan 0.000 0.405 42 I N 3.982 124.637 120.570 0.142 0.000 2.336 42 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 42 I C -0.167 176.115 176.117 0.276 0.000 0.991 42 I CA 0.127 61.537 61.300 0.183 0.000 1.227 42 I CB 1.471 39.592 38.000 0.202 0.000 1.366 42 I HN 0.603 nan 8.210 nan 0.000 0.466 43 E N 6.042 126.399 120.200 0.261 0.000 2.288 43 E HA 0.656 5.006 4.350 -0.000 0.000 0.268 43 E C -1.373 175.529 176.600 0.503 0.000 0.885 43 E CA -0.778 55.817 56.400 0.325 0.000 0.767 43 E CB 2.569 32.431 29.700 0.270 0.000 1.220 43 E HN 0.397 nan 8.360 nan 0.000 0.427 44 F N -0.206 119.915 119.950 0.285 0.000 2.588 44 F HA 0.732 5.259 4.527 -0.000 0.000 0.314 44 F C -0.860 174.839 175.800 -0.168 0.000 1.069 44 F CA -0.989 57.080 58.000 0.114 0.000 0.931 44 F CB 1.562 40.514 39.000 -0.080 0.000 1.260 44 F HN 0.234 nan 8.300 nan 0.000 0.465 45 N N 0.950 119.387 118.700 -0.439 0.000 2.367 45 N HA 0.253 4.993 4.740 -0.000 0.000 0.278 45 N C -0.077 175.215 175.510 -0.364 0.000 1.117 45 N CA -0.506 52.101 53.050 -0.739 0.000 0.867 45 N CB 2.216 39.616 38.487 -1.812 0.000 1.649 45 N HN 0.735 nan 8.380 nan 0.000 0.479 46 E N 0.369 120.376 120.200 -0.322 0.000 2.204 46 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 46 E C -0.275 176.073 176.600 -0.420 0.000 0.989 46 E CA 1.522 57.708 56.400 -0.357 0.000 0.824 46 E CB -0.095 29.291 29.700 -0.524 0.000 0.756 46 E HN 0.586 nan 8.360 nan 0.000 0.477 47 H N -2.131 116.894 119.070 -0.074 0.000 2.855 47 H HA 0.487 5.043 4.556 -0.000 0.000 0.363 47 H C -0.866 174.285 175.328 -0.295 0.000 1.185 47 H CA -0.871 55.145 56.048 -0.052 0.000 1.174 47 H CB 1.972 31.703 29.762 -0.051 0.000 1.857 47 H HN -0.161 nan 8.280 nan 0.000 0.565 48 S N 1.056 116.670 115.700 -0.144 0.000 2.150 48 S HA 0.273 4.743 4.470 -0.000 0.000 0.171 48 S C -1.227 173.389 174.600 0.027 0.000 1.620 48 S CA -0.732 57.405 58.200 -0.105 0.000 1.190 48 S CB -1.074 61.946 63.200 -0.300 0.000 1.102 48 S HN 0.593 nan 8.310 nan 0.000 0.464 49 N N 4.260 123.002 118.700 0.070 0.000 2.422 49 N HA 0.305 5.045 4.740 -0.000 0.000 0.266 49 N C -1.657 173.873 175.510 0.033 0.000 1.007 49 N CA -1.805 51.257 53.050 0.020 0.000 0.941 49 N CB 1.357 39.837 38.487 -0.012 0.000 1.115 49 N HN 0.353 nan 8.380 nan 0.000 0.492 50 P HA -0.109 nan 4.420 nan 0.000 0.222 50 P C -0.266 176.995 177.300 -0.065 0.000 1.147 50 P CA 1.164 64.250 63.100 -0.024 0.000 0.790 50 P CB 0.395 32.069 31.700 -0.043 0.000 0.780 65 F N 0.183 120.018 119.950 -0.193 0.000 2.387 65 F HA 0.145 4.672 4.527 -0.000 0.000 0.294 65 F C 0.657 176.112 175.800 -0.575 0.000 1.093 65 F CA 0.583 58.293 58.000 -0.483 0.000 1.420 65 F CB 0.120 38.630 39.000 -0.817 0.000 1.086 65 F HN 0.333 nan 8.300 nan 0.000 0.531 66 Y N -1.150 119.336 120.300 0.309 0.000 2.335 66 Y HA 0.351 4.901 4.550 -0.000 0.000 0.338 66 Y C -0.363 175.749 175.900 0.354 0.000 0.977 66 Y CA -1.827 56.428 58.100 0.259 0.000 1.114 66 Y CB 0.393 38.949 38.460 0.160 0.000 1.182 66 Y HN -0.152 nan 8.280 nan 0.000 0.463 67 W N 0.917 122.274 121.300 0.094 0.000 2.367 67 W HA 0.560 5.220 4.660 -0.000 0.000 0.369 67 W C -0.196 176.244 176.519 -0.131 0.000 1.276 67 W CA -1.206 56.113 57.345 -0.043 0.000 1.415 67 W CB 0.647 30.072 29.460 -0.057 0.000 1.306 67 W HN 0.216 nan 8.180 nan 0.000 0.669 68 T N 2.224 116.637 114.554 -0.236 0.000 2.806 68 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 68 T C -0.037 174.422 174.700 -0.401 0.000 0.966 68 T CA -0.606 61.217 62.100 -0.463 0.000 1.060 68 T CB 0.611 68.925 68.868 -0.923 0.000 0.927 68 T HN 0.240 nan 8.240 nan 0.000 0.485 69 M N 4.130 123.658 119.600 -0.119 0.000 2.219 69 M HA 0.193 4.673 4.480 -0.000 0.000 0.353 69 M C -0.459 175.982 176.300 0.236 0.000 1.304 69 M CA -0.389 54.943 55.300 0.053 0.000 1.115 69 M CB 0.532 33.145 32.600 0.021 0.000 1.664 69 M HN 0.701 nan 8.290 nan 0.000 0.459 70 W N 8.791 130.209 121.300 0.197 0.000 2.387 70 W HA 0.214 4.874 4.660 -0.000 0.000 0.310 70 W C -0.169 176.425 176.519 0.125 0.000 1.181 70 W CA -0.310 57.193 57.345 0.263 0.000 1.333 70 W CB 0.453 30.070 29.460 0.260 0.000 1.286 70 W HN 0.895 nan 8.180 nan 0.000 0.455 71 K N 1.759 121.909 120.400 -0.415 0.000 1.751 71 K HA -0.309 4.011 4.320 -0.000 0.000 0.134 71 K C -0.267 176.249 176.600 -0.140 0.000 1.167 71 K CA 1.545 57.614 56.287 -0.365 0.000 0.330 71 K CB -1.379 30.827 32.500 -0.491 0.000 0.663 71 K HN 0.528 nan 8.250 nan 0.000 0.817 72 L N 0.929 122.087 121.223 -0.108 0.000 2.283 72 L HA 0.501 4.841 4.340 -0.000 0.000 0.259 72 L C -2.423 174.356 176.870 -0.152 0.000 1.027 72 L CA -2.317 52.474 54.840 -0.080 0.000 0.828 72 L CB 1.787 43.834 42.059 -0.021 0.000 1.380 72 L HN 0.318 nan 8.230 nan 0.000 0.425 73 P HA 0.048 nan 4.420 nan 0.000 0.268 73 P C -0.733 176.175 177.300 -0.654 0.000 1.205 73 P CA -0.327 62.418 63.100 -0.592 0.000 0.771 73 P CB 0.344 31.418 31.700 -1.044 0.000 0.858 74 L N 3.759 124.783 121.223 -0.332 0.000 2.384 74 L HA 0.164 4.504 4.340 -0.000 0.000 0.258 74 L C 0.895 177.732 176.870 -0.054 0.000 1.266 74 L CA 0.564 55.330 54.840 -0.123 0.000 1.162 74 L CB -1.626 40.439 42.059 0.011 0.000 1.375 74 L HN 0.324 nan 8.230 nan 0.000 0.420 75 F N 0.328 120.319 119.950 0.068 0.000 2.128 75 F HA -0.058 4.469 4.527 -0.000 0.000 0.295 75 F C 1.825 177.704 175.800 0.132 0.000 1.100 75 F CA 1.016 59.032 58.000 0.028 0.000 1.260 75 F CB -0.587 38.328 39.000 -0.142 0.000 1.009 75 F HN 0.462 nan 8.300 nan 0.000 0.476 76 D N 0.029 120.588 120.400 0.265 0.000 2.524 76 D HA 0.441 5.081 4.640 -0.000 0.000 0.222 76 D C -0.700 175.683 176.300 0.138 0.000 1.142 76 D CA -0.142 53.965 54.000 0.179 0.000 0.973 76 D CB -0.161 40.715 40.800 0.128 0.000 1.025 76 D HN 0.294 nan 8.370 nan 0.000 0.519 77 C N 1.716 121.103 119.300 0.146 0.000 2.442 77 C HA 0.828 5.288 4.460 -0.000 0.000 0.335 77 C C 0.333 175.374 174.990 0.085 0.000 1.134 77 C CA -0.031 59.051 59.018 0.107 0.000 1.344 77 C CB 0.311 28.116 27.740 0.109 0.000 1.956 77 C HN 0.735 nan 8.230 nan 0.000 0.438 78 K N 2.328 122.767 120.400 0.065 0.000 3.163 78 K HA 0.744 5.064 4.320 -0.000 0.000 0.186 78 K C -0.277 176.349 176.600 0.043 0.000 1.111 78 K CA 0.503 56.818 56.287 0.046 0.000 0.918 78 K CB 0.650 33.173 32.500 0.038 0.000 1.059 78 K HN 1.603 nan 8.250 nan 0.000 0.558 79 S N 1.263 116.993 115.700 0.050 0.000 2.277 79 S HA 0.540 5.010 4.470 -0.000 0.000 0.230 79 S C -2.093 172.542 174.600 0.059 0.000 0.893 79 S CA -0.660 57.569 58.200 0.049 0.000 1.044 79 S CB 1.084 64.313 63.200 0.048 0.000 1.252 79 S HN -0.031 nan 8.310 nan 0.000 0.393 80 P HA -0.191 nan 4.420 nan 0.000 0.217 80 P C 1.642 178.983 177.300 0.069 0.000 1.148 80 P CA 1.168 64.311 63.100 0.072 0.000 0.828 80 P CB 0.447 32.188 31.700 0.069 0.000 0.783 81 Q N -0.154 119.679 119.800 0.056 0.000 2.167 81 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 81 Q C 2.269 178.302 176.000 0.055 0.000 0.970 81 Q CA 1.579 57.412 55.803 0.050 0.000 0.855 81 Q CB -0.905 27.858 28.738 0.040 0.000 0.911 81 Q HN 0.254 nan 8.270 nan 0.000 0.438 82 Q N -0.824 119.012 119.800 0.060 0.000 2.096 82 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 82 Q C 1.825 177.873 176.000 0.080 0.000 0.982 82 Q CA 1.882 57.726 55.803 0.068 0.000 0.850 82 Q CB 0.070 28.848 28.738 0.068 0.000 0.901 82 Q HN 0.365 nan 8.270 nan 0.000 0.422 83 V N 0.968 120.931 119.914 0.082 0.000 2.295 83 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 83 V C 2.341 178.480 176.094 0.075 0.000 1.049 83 V CA 1.561 63.914 62.300 0.088 0.000 1.024 83 V CB -0.538 31.343 31.823 0.096 0.000 0.648 83 V HN 0.398 nan 8.190 nan 0.000 0.447 84 L N -0.127 121.137 121.223 0.068 0.000 2.191 84 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 84 L C 2.319 179.207 176.870 0.030 0.000 1.103 84 L CA 1.319 56.190 54.840 0.052 0.000 0.769 84 L CB -0.608 41.483 42.059 0.053 0.000 0.908 84 L HN 0.379 nan 8.230 nan 0.000 0.438 85 D N -0.411 120.015 120.400 0.043 0.000 2.144 85 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 85 D C 2.160 178.487 176.300 0.046 0.000 0.978 85 D CA 0.882 54.906 54.000 0.040 0.000 0.833 85 D CB 0.044 40.878 40.800 0.056 0.000 0.961 85 D HN 0.254 nan 8.370 nan 0.000 0.470 86 E N 0.534 120.784 120.200 0.082 0.000 2.106 86 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 86 E C 2.438 178.971 176.600 -0.112 0.000 0.984 86 E CA 0.222 56.702 56.400 0.133 0.000 0.806 86 E CB -0.210 29.645 29.700 0.259 0.000 0.750 86 E HN 0.146 nan 8.360 nan 0.000 0.458 87 V N 1.391 121.248 119.914 -0.096 0.000 2.343 87 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 87 V C 2.407 178.368 176.094 -0.222 0.000 1.051 87 V CA 1.737 63.935 62.300 -0.170 0.000 1.036 87 V CB -0.430 31.361 31.823 -0.054 0.000 0.654 87 V HN 0.181 nan 8.190 nan 0.000 0.451 88 R N -0.200 120.217 120.500 -0.137 0.000 2.073 88 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 88 R C 2.415 178.601 176.300 -0.190 0.000 1.134 88 R CA 1.859 57.877 56.100 -0.136 0.000 0.952 88 R CB -0.326 29.934 30.300 -0.066 0.000 0.850 88 R HN 0.599 nan 8.270 nan 0.000 0.433 89 E N 0.144 120.243 120.200 -0.167 0.000 2.106 89 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 89 E C 2.003 178.340 176.600 -0.439 0.000 0.984 89 E CA 1.121 57.435 56.400 -0.142 0.000 0.806 89 E CB -0.036 29.725 29.700 0.102 0.000 0.750 89 E HN 0.345 nan 8.360 nan 0.000 0.458 90 C N 0.842 119.604 119.300 -0.896 0.000 2.446 90 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 90 C C 2.790 177.375 174.990 -0.674 0.000 1.275 90 C CA 0.703 58.881 59.018 -1.400 0.000 1.727 90 C CB -0.962 25.850 27.740 -1.547 0.000 2.010 90 C HN 0.392 nan 8.230 nan 0.000 0.486 91 R N 0.474 120.662 120.500 -0.519 0.000 2.152 91 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 91 R C 2.193 178.259 176.300 -0.390 0.000 1.117 91 R CA 1.698 57.498 56.100 -0.500 0.000 0.981 91 R CB -0.281 29.709 30.300 -0.517 0.000 0.870 91 R HN 0.577 nan 8.270 nan 0.000 0.451 92 S N 0.456 115.965 115.700 -0.318 0.000 2.368 92 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 92 S C 1.651 176.088 174.600 -0.272 0.000 1.029 92 S CA 1.212 59.271 58.200 -0.236 0.000 0.988 92 S CB -0.069 63.031 63.200 -0.167 0.000 0.838 92 S HN 0.422 nan 8.310 nan 0.000 0.462 93 E N -0.723 119.263 120.200 -0.357 0.000 2.299 93 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 93 E C -0.456 175.615 176.600 -0.881 0.000 0.998 93 E CA 0.549 56.621 56.400 -0.546 0.000 0.851 93 E CB 0.275 29.692 29.700 -0.472 0.000 0.795 93 E HN 0.524 nan 8.360 nan 0.000 0.492 94 Y N -1.496 118.609 120.300 -0.326 0.000 2.558 94 Y HA 0.323 4.873 4.550 -0.000 0.000 0.316 94 Y C 0.951 176.708 175.900 -0.238 0.000 0.967 94 Y CA -0.476 57.440 58.100 -0.306 0.000 1.126 94 Y CB 1.013 39.155 38.460 -0.529 0.000 1.155 94 Y HN -0.002 nan 8.280 nan 0.000 0.628 95 G N -0.129 108.597 108.800 -0.125 0.000 2.572 95 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 95 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 95 G C 1.209 176.183 174.900 0.123 0.000 1.133 95 G CA 0.870 45.934 45.100 -0.061 0.000 0.791 95 G HN 0.533 nan 8.290 nan 0.000 0.538 96 D N -0.494 119.929 120.400 0.038 0.000 2.363 96 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 96 D C 0.534 176.832 176.300 -0.003 0.000 1.020 96 D CA -0.079 53.930 54.000 0.015 0.000 0.892 96 D CB -0.344 40.462 40.800 0.010 0.000 0.900 96 D HN 0.136 nan 8.370 nan 0.000 0.531 97 C N -0.008 119.324 119.300 0.053 0.000 2.719 97 C HA 0.447 4.907 4.460 -0.000 0.000 0.327 97 C C -0.454 174.536 174.990 -0.001 0.000 1.238 97 C CA -1.014 58.028 59.018 0.039 0.000 1.727 97 C CB 0.940 28.783 27.740 0.171 0.000 2.256 97 C HN 0.153 nan 8.230 nan 0.000 0.489 98 Y N 1.504 121.805 120.300 0.002 0.000 2.359 98 Y HA 0.517 5.067 4.550 -0.000 0.000 0.330 98 Y C 0.551 176.594 175.900 0.238 0.000 1.143 98 Y CA 0.359 58.500 58.100 0.069 0.000 1.318 98 Y CB 0.250 38.714 38.460 0.006 0.000 1.234 98 Y HN 0.331 nan 8.280 nan 0.000 0.522 99 I N 4.348 125.190 120.570 0.454 0.000 2.509 99 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 99 I C -0.460 175.877 176.117 0.366 0.000 1.020 99 I CA -0.999 60.544 61.300 0.405 0.000 1.088 99 I CB 2.090 40.209 38.000 0.197 0.000 1.267 99 I HN 0.483 nan 8.210 nan 0.000 0.430 100 R N 5.185 125.864 120.500 0.297 0.000 2.621 100 R HA 0.669 5.009 4.340 -0.000 0.000 0.284 100 R C -2.032 174.217 176.300 -0.086 0.000 0.998 100 R CA -0.515 55.619 56.100 0.056 0.000 0.895 100 R CB 2.402 32.630 30.300 -0.120 0.000 1.195 100 R HN 0.457 nan 8.270 nan 0.000 0.450 101 V N 3.161 122.878 119.914 -0.329 0.000 2.407 101 V HA 0.663 4.783 4.120 -0.000 0.000 0.278 101 V C -0.033 175.807 176.094 -0.422 0.000 1.037 101 V CA -0.499 61.570 62.300 -0.384 0.000 0.900 101 V CB 1.233 32.736 31.823 -0.533 0.000 0.983 101 V HN 0.882 nan 8.190 nan 0.000 0.459 102 A N 3.625 126.335 122.820 -0.182 0.000 2.386 102 A HA 0.898 5.218 4.320 -0.000 0.000 0.311 102 A C 0.069 177.658 177.584 0.009 0.000 1.068 102 A CA -0.259 51.715 52.037 -0.104 0.000 0.743 102 A CB 1.743 20.704 19.000 -0.065 0.000 1.258 102 A HN 1.011 nan 8.150 nan 0.000 0.429 103 G N -0.122 108.696 108.800 0.031 0.000 2.371 103 G HA2 0.570 4.530 3.960 -0.000 0.000 0.326 103 G HA3 0.570 4.530 3.960 -0.000 0.000 0.326 103 G C -1.347 173.553 174.900 -0.001 0.000 1.127 103 G CA -0.337 44.814 45.100 0.084 0.000 0.885 103 G HN 0.570 nan 8.290 nan 0.000 0.477 104 F N 1.831 121.767 119.950 -0.023 0.000 2.477 104 F HA 0.357 4.884 4.527 -0.000 0.000 0.335 104 F C -0.501 175.318 175.800 0.032 0.000 1.130 104 F CA -1.063 56.926 58.000 -0.017 0.000 0.948 104 F CB 2.180 41.244 39.000 0.107 0.000 1.154 104 F HN 0.360 nan 8.300 nan 0.000 0.439 105 D N 3.863 123.974 120.400 -0.483 0.000 2.339 105 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 105 D C 0.630 176.883 176.300 -0.079 0.000 1.183 105 D CA -0.106 53.798 54.000 -0.160 0.000 0.859 105 D CB 0.591 41.227 40.800 -0.274 0.000 1.067 105 D HN 0.752 nan 8.370 nan 0.000 0.484 106 N N 3.661 122.538 118.700 0.295 0.000 2.422 106 N HA -0.074 4.665 4.740 -0.000 0.000 0.181 106 N C 1.040 176.671 175.510 0.201 0.000 1.080 106 N CA 0.063 53.344 53.050 0.386 0.000 0.893 106 N CB 0.245 39.012 38.487 0.467 0.000 0.973 106 N HN 0.229 nan 8.380 nan 0.000 0.456 107 I N 1.470 122.120 120.570 0.134 0.000 2.277 107 I HA -0.070 4.099 4.170 -0.000 0.000 0.243 107 I C 1.879 178.021 176.117 0.042 0.000 1.094 107 I CA 1.165 62.515 61.300 0.084 0.000 1.393 107 I CB -0.727 37.319 38.000 0.075 0.000 1.078 107 I HN 0.208 nan 8.210 nan 0.000 0.417 108 K N 0.479 120.880 120.400 0.001 0.000 2.426 108 K HA -0.015 4.305 4.320 -0.000 0.000 0.193 108 K C 0.279 176.837 176.600 -0.070 0.000 1.028 108 K CA 0.010 56.274 56.287 -0.039 0.000 1.047 108 K CB 0.165 32.624 32.500 -0.069 0.000 0.821 108 K HN 0.212 nan 8.250 nan 0.000 0.513 109 E N 0.681 120.843 120.200 -0.064 0.000 2.269 109 E HA -0.265 4.085 4.350 -0.000 0.000 0.223 109 E C -1.373 175.052 176.600 -0.292 0.000 1.244 109 E CA -0.007 56.361 56.400 -0.053 0.000 0.713 109 E CB -1.070 28.715 29.700 0.140 0.000 1.178 109 E HN 0.272 nan 8.360 nan 0.000 0.370 110 C N 0.785 119.728 119.300 -0.594 0.000 2.712 110 C HA 0.351 4.811 4.460 -0.000 0.000 0.308 110 C C -0.093 174.357 174.990 -0.900 0.000 1.201 110 C CA -0.596 58.064 59.018 -0.596 0.000 1.554 110 C CB 1.768 29.319 27.740 -0.314 0.000 2.117 110 C HN 0.627 nan 8.230 nan 0.000 0.480 111 Q N 1.803 121.241 119.800 -0.603 0.000 2.262 111 Q HA 0.161 4.501 4.340 -0.000 0.000 0.272 111 Q C 1.024 176.803 176.000 -0.368 0.000 1.076 111 Q CA 0.692 56.268 55.803 -0.380 0.000 0.905 111 Q CB 0.888 29.576 28.738 -0.084 0.000 1.182 111 Q HN 0.932 nan 8.270 nan 0.000 0.390 112 T N -0.104 114.159 114.554 -0.485 0.000 3.040 112 T HA 0.197 4.547 4.350 -0.000 0.000 0.252 112 T C 0.462 175.019 174.700 -0.239 0.000 1.064 112 T CA 0.079 61.881 62.100 -0.497 0.000 1.110 112 T CB 0.417 68.605 68.868 -1.133 0.000 0.921 112 T HN 0.287 nan 8.240 nan 0.000 0.480 113 V N 0.321 120.143 119.914 -0.152 0.000 2.914 113 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 113 V C -0.648 175.432 176.094 -0.022 0.000 1.084 113 V CA -0.881 61.442 62.300 0.038 0.000 0.963 113 V CB 1.869 33.841 31.823 0.249 0.000 1.025 113 V HN 0.276 nan 8.190 nan 0.000 0.432 114 S N 2.796 118.503 115.700 0.012 0.000 2.561 114 S HA 0.727 5.197 4.470 -0.000 0.000 0.292 114 S C -1.399 173.222 174.600 0.036 0.000 1.107 114 S CA -0.548 57.591 58.200 -0.102 0.000 0.969 114 S CB 0.558 63.673 63.200 -0.141 0.000 1.150 114 S HN 1.055 nan 8.310 nan 0.000 0.451 115 F N 2.771 122.733 119.950 0.021 0.000 2.641 115 F HA 0.689 5.215 4.527 -0.000 0.000 0.308 115 F C -0.909 174.960 175.800 0.115 0.000 1.105 115 F CA -1.403 56.655 58.000 0.097 0.000 0.964 115 F CB 0.619 39.795 39.000 0.294 0.000 1.294 115 F HN 0.221 nan 8.300 nan 0.000 0.442 116 I N 3.540 124.283 120.570 0.288 0.000 2.533 116 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 116 I C 1.162 177.460 176.117 0.300 0.000 1.109 116 I CA -0.214 61.227 61.300 0.234 0.000 1.412 116 I CB 1.381 39.495 38.000 0.190 0.000 1.396 116 I HN 0.845 nan 8.210 nan 0.000 0.543 117 V N 3.009 123.066 119.914 0.238 0.000 3.661 117 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 117 V C 0.536 176.758 176.094 0.213 0.000 1.315 117 V CA 0.351 62.798 62.300 0.245 0.000 1.072 117 V CB -0.380 31.566 31.823 0.206 0.000 0.830 117 V HN 0.842 nan 8.190 nan 0.000 0.443 118 H N 1.143 120.250 119.070 0.061 0.000 3.099 118 H HA 0.529 5.085 4.556 -0.000 0.000 0.342 118 H C -1.098 174.182 175.328 -0.079 0.000 1.054 118 H CA -0.541 55.498 56.048 -0.016 0.000 1.328 118 H CB 2.082 31.825 29.762 -0.032 0.000 1.876 118 H HN 0.317 nan 8.280 nan 0.000 0.495 119 R N 4.392 124.511 120.500 -0.635 0.000 2.536 119 R HA 0.328 4.668 4.340 -0.000 0.000 0.279 119 R C -2.273 173.399 176.300 -1.046 0.000 1.001 119 R CA -1.787 53.832 56.100 -0.802 0.000 1.027 119 R CB 1.203 31.171 30.300 -0.553 0.000 1.096 119 R HN 0.438 nan 8.270 nan 0.000 0.502 120 P HA -0.036 nan 4.420 nan 0.000 0.270 120 P C -0.159 176.941 177.300 -0.333 0.000 1.223 120 P CA -0.197 62.605 63.100 -0.497 0.000 0.785 120 P CB 0.400 31.841 31.700 -0.432 0.000 0.923 121 G N 1.929 110.638 108.800 -0.153 0.000 2.255 121 G HA2 0.188 4.148 3.960 -0.000 0.000 0.267 121 G HA3 0.188 4.148 3.960 -0.000 0.000 0.267 121 G C 0.349 175.198 174.900 -0.085 0.000 1.177 121 G CA 0.477 45.521 45.100 -0.093 0.000 1.027 121 G HN 0.785 nan 8.290 nan 0.000 0.437 122 R N 0.000 120.450 120.500 -0.083 0.000 2.786 122 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 122 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 122 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535