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 1hnx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 R N 0.370 120.819 120.500 -0.084 0.000 2.828 2 R HA 0.734 5.074 4.340 0.000 0.000 0.264 2 R C -0.707 175.318 176.300 -0.458 0.000 1.022 2 R CA -1.063 54.868 56.100 -0.282 0.000 1.021 2 R CB 2.184 32.254 30.300 -0.383 0.000 1.163 2 R HN 0.546 nan 8.270 nan 0.000 0.494 3 R N 1.421 121.625 120.500 -0.493 0.000 2.312 3 R HA 0.304 4.644 4.340 0.000 0.000 0.311 3 R C -1.078 174.885 176.300 -0.562 0.000 1.004 3 R CA -0.113 55.762 56.100 -0.374 0.000 0.902 3 R CB 0.578 30.774 30.300 -0.174 0.000 1.073 3 R HN 0.502 nan 8.270 nan 0.000 0.457 4 Y N 1.059 121.341 120.300 -0.030 0.000 2.914 4 Y HA 0.423 4.973 4.550 0.000 0.000 0.315 4 Y C -0.491 175.348 175.900 -0.103 0.000 1.345 4 Y CA -0.865 57.206 58.100 -0.048 0.000 1.121 4 Y CB 1.582 40.010 38.460 -0.053 0.000 1.363 4 Y HN 0.460 nan 8.280 nan 0.000 0.566 5 E N 0.501 120.751 120.200 0.083 0.000 2.378 5 E HA 0.395 4.745 4.350 0.000 0.000 0.282 5 E C -1.862 174.623 176.600 -0.192 0.000 0.910 5 E CA -0.306 55.983 56.400 -0.185 0.000 0.816 5 E CB 2.085 31.733 29.700 -0.087 0.000 1.359 5 E HN 0.221 nan 8.360 nan 0.000 0.397 6 V N 3.172 122.930 119.914 -0.260 0.000 2.607 6 V HA 0.291 4.411 4.120 0.000 0.000 0.289 6 V C 0.200 176.168 176.094 -0.211 0.000 1.053 6 V CA -0.435 61.769 62.300 -0.160 0.000 0.996 6 V CB 1.209 33.008 31.823 -0.041 0.000 0.995 6 V HN 0.590 nan 8.190 nan 0.000 0.476 7 N N 3.910 122.557 118.700 -0.088 0.000 2.296 7 N HA 0.631 5.371 4.740 0.000 0.000 0.294 7 N C -1.279 174.211 175.510 -0.034 0.000 1.033 7 N CA -0.363 52.675 53.050 -0.019 0.000 0.839 7 N CB 2.519 41.050 38.487 0.074 0.000 1.395 7 N HN 0.502 nan 8.380 nan 0.000 0.479 8 I N 1.989 122.522 120.570 -0.062 0.000 2.548 8 I HA 0.252 4.422 4.170 0.000 0.000 0.287 8 I C -0.819 175.189 176.117 -0.181 0.000 1.103 8 I CA -0.833 60.412 61.300 -0.092 0.000 1.049 8 I CB 2.311 40.274 38.000 -0.061 0.000 1.232 8 I HN 0.026 nan 8.210 nan 0.000 0.429 9 V N 6.798 126.553 119.914 -0.266 0.000 2.326 9 V HA 0.430 4.550 4.120 0.000 0.000 0.281 9 V C -0.169 175.753 176.094 -0.287 0.000 1.015 9 V CA -0.595 61.387 62.300 -0.530 0.000 0.823 9 V CB 1.093 32.417 31.823 -0.831 0.000 1.009 9 V HN 0.492 nan 8.190 nan 0.000 0.436 10 L N 1.541 122.664 121.223 -0.167 0.000 2.304 10 L HA 0.705 5.045 4.340 0.000 0.000 0.268 10 L C 0.348 177.195 176.870 -0.039 0.000 1.010 10 L CA -0.947 53.854 54.840 -0.066 0.000 0.813 10 L CB 0.509 42.569 42.059 0.002 0.000 1.315 10 L HN 0.343 nan 8.230 nan 0.000 0.445 11 N N 2.110 120.789 118.700 -0.036 0.000 2.131 11 N HA -0.059 4.681 4.740 0.000 0.000 0.276 11 N C -1.855 173.647 175.510 -0.014 0.000 1.295 11 N CA -0.417 52.614 53.050 -0.030 0.000 0.818 11 N CB 0.576 39.043 38.487 -0.033 0.000 1.049 11 N HN 0.613 nan 8.380 nan 0.000 0.484 12 P HA 0.132 nan 4.420 nan 0.000 0.249 12 P C -0.555 176.737 177.300 -0.013 0.000 1.544 12 P CA 0.178 63.299 63.100 0.034 0.000 0.932 12 P CB 0.154 31.895 31.700 0.069 0.000 1.524 13 N N -0.384 118.291 118.700 -0.042 0.000 2.160 13 N HA 0.154 4.894 4.740 0.000 0.000 0.226 13 N C 0.421 175.892 175.510 -0.066 0.000 1.256 13 N CA -0.101 52.923 53.050 -0.043 0.000 0.890 13 N CB 0.721 39.192 38.487 -0.026 0.000 1.116 13 N HN 0.210 nan 8.380 nan 0.000 0.517 14 L N 2.171 123.333 121.223 -0.102 0.000 2.416 14 L HA 0.109 4.449 4.340 0.000 0.000 0.272 14 L C 0.492 177.294 176.870 -0.114 0.000 1.161 14 L CA -0.314 54.461 54.840 -0.107 0.000 0.845 14 L CB 0.117 42.096 42.059 -0.135 0.000 1.119 14 L HN 0.130 nan 8.230 nan 0.000 0.464 15 D N 1.184 121.537 120.400 -0.078 0.000 2.329 15 D HA 0.024 4.664 4.640 0.000 0.000 0.246 15 D C 0.821 177.077 176.300 -0.072 0.000 1.111 15 D CA -0.624 53.336 54.000 -0.066 0.000 0.941 15 D CB 0.755 41.530 40.800 -0.041 0.000 1.169 15 D HN 0.450 nan 8.370 nan 0.000 0.441 16 Q N 1.197 120.962 119.800 -0.059 0.000 2.250 16 Q HA -0.293 4.047 4.340 0.000 0.000 0.215 16 Q C 1.466 177.442 176.000 -0.040 0.000 1.002 16 Q CA 2.477 58.251 55.803 -0.049 0.000 0.910 16 Q CB -0.584 28.138 28.738 -0.026 0.000 0.939 16 Q HN 0.558 nan 8.270 nan 0.000 0.416 17 S N -0.468 115.213 115.700 -0.033 0.000 2.327 17 S HA -0.095 4.375 4.470 0.000 0.000 0.213 17 S C 1.791 176.375 174.600 -0.028 0.000 1.032 17 S CA 0.926 59.112 58.200 -0.023 0.000 0.960 17 S CB -0.322 62.868 63.200 -0.017 0.000 0.900 17 S HN 0.503 nan 8.310 nan 0.000 0.469 18 Q N 0.983 120.762 119.800 -0.035 0.000 2.133 18 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 18 Q C 2.230 178.204 176.000 -0.045 0.000 0.991 18 Q CA 1.548 57.330 55.803 -0.036 0.000 0.867 18 Q CB -0.475 28.239 28.738 -0.041 0.000 0.911 18 Q HN 0.473 nan 8.270 nan 0.000 0.417 19 L N 0.181 121.359 121.223 -0.075 0.000 1.973 19 L HA -0.128 4.212 4.340 0.000 0.000 0.208 19 L C 2.164 179.008 176.870 -0.044 0.000 1.073 19 L CA 1.524 56.300 54.840 -0.106 0.000 0.746 19 L CB -0.473 41.453 42.059 -0.221 0.000 0.891 19 L HN 0.218 nan 8.230 nan 0.000 0.433 20 A N -0.507 122.296 122.820 -0.028 0.000 2.234 20 A HA -0.175 4.145 4.320 0.000 0.000 0.216 20 A C 1.980 179.576 177.584 0.021 0.000 1.167 20 A CA 1.579 53.625 52.037 0.016 0.000 0.698 20 A CB -0.755 18.255 19.000 0.016 0.000 0.779 20 A HN 0.602 nan 8.150 nan 0.000 0.475 21 L N -0.974 120.252 121.223 0.006 0.000 2.102 21 L HA 0.047 4.387 4.340 0.000 0.000 0.202 21 L C 1.918 178.800 176.870 0.019 0.000 1.076 21 L CA 2.004 56.849 54.840 0.009 0.000 0.761 21 L CB -0.551 41.507 42.059 -0.002 0.000 0.921 21 L HN 0.270 nan 8.230 nan 0.000 0.444 22 E N 0.625 120.837 120.200 0.020 0.000 2.153 22 E HA -0.212 4.138 4.350 0.000 0.000 0.194 22 E C 2.042 178.681 176.600 0.065 0.000 0.988 22 E CA 1.161 57.582 56.400 0.035 0.000 0.811 22 E CB -0.184 29.534 29.700 0.028 0.000 0.746 22 E HN 0.624 nan 8.360 nan 0.000 0.466 23 K N 0.796 121.247 120.400 0.085 0.000 2.097 23 K HA -0.186 4.134 4.320 0.000 0.000 0.206 23 K C 2.113 178.757 176.600 0.073 0.000 1.049 23 K CA 1.250 57.614 56.287 0.129 0.000 0.933 23 K CB -0.049 32.541 32.500 0.151 0.000 0.717 23 K HN -0.013 nan 8.250 nan 0.000 0.442 24 E N 1.978 122.206 120.200 0.046 0.000 2.013 24 E HA -0.206 4.144 4.350 0.000 0.000 0.202 24 E C 1.752 178.363 176.600 0.019 0.000 1.018 24 E CA 1.657 58.071 56.400 0.023 0.000 0.834 24 E CB -0.446 29.264 29.700 0.017 0.000 0.770 24 E HN 0.231 nan 8.360 nan 0.000 0.459 25 I N 0.475 121.061 120.570 0.026 0.000 2.143 25 I HA -0.343 3.827 4.170 0.000 0.000 0.245 25 I C 2.520 178.657 176.117 0.034 0.000 1.068 25 I CA 1.495 62.812 61.300 0.027 0.000 1.326 25 I CB -0.533 37.485 38.000 0.030 0.000 1.028 25 I HN 0.233 nan 8.210 nan 0.000 0.412 26 I N 0.069 120.668 120.570 0.049 0.000 2.036 26 I HA -0.324 3.846 4.170 0.000 0.000 0.231 26 I C 2.723 178.829 176.117 -0.018 0.000 1.044 26 I CA 1.359 62.692 61.300 0.054 0.000 1.315 26 I CB -0.683 37.405 38.000 0.147 0.000 1.051 26 I HN 0.293 nan 8.210 nan 0.000 0.391 27 Q N 0.282 120.036 119.800 -0.077 0.000 2.250 27 Q HA -0.318 4.022 4.340 0.000 0.000 0.215 27 Q C 2.177 178.134 176.000 -0.073 0.000 1.002 27 Q CA 1.916 57.635 55.803 -0.141 0.000 0.910 27 Q CB -0.608 28.067 28.738 -0.106 0.000 0.939 27 Q HN 0.462 nan 8.270 nan 0.000 0.416 28 R N -0.387 120.095 120.500 -0.029 0.000 2.064 28 R HA -0.088 4.252 4.340 0.000 0.000 0.228 28 R C 2.241 178.542 176.300 0.001 0.000 1.144 28 R CA 1.322 57.413 56.100 -0.015 0.000 0.932 28 R CB -0.273 30.026 30.300 -0.003 0.000 0.833 28 R HN 0.239 nan 8.270 nan 0.000 0.429 29 A N 1.297 124.140 122.820 0.039 0.000 1.908 29 A HA -0.169 4.151 4.320 0.000 0.000 0.218 29 A C 2.235 179.913 177.584 0.157 0.000 1.181 29 A CA 1.367 53.476 52.037 0.121 0.000 0.627 29 A CB -0.748 18.354 19.000 0.171 0.000 0.818 29 A HN 0.368 nan 8.150 nan 0.000 0.445 30 L N -0.693 120.570 121.223 0.066 0.000 1.997 30 L HA -0.351 3.989 4.340 0.000 0.000 0.227 30 L C 2.740 179.642 176.870 0.054 0.000 1.087 30 L CA 2.320 57.179 54.840 0.033 0.000 0.797 30 L CB -0.746 41.258 42.059 -0.091 0.000 0.902 30 L HN 0.517 nan 8.230 nan 0.000 0.441 31 E N 0.064 120.265 120.200 0.001 0.000 2.033 31 E HA -0.275 4.075 4.350 0.000 0.000 0.199 31 E C 1.806 178.392 176.600 -0.023 0.000 1.011 31 E CA 1.961 58.353 56.400 -0.013 0.000 0.815 31 E CB -0.378 29.303 29.700 -0.032 0.000 0.755 31 E HN 0.601 nan 8.360 nan 0.000 0.451 32 N N -0.578 118.084 118.700 -0.063 0.000 2.405 32 N HA -0.200 4.540 4.740 0.000 0.000 0.189 32 N C 0.360 175.663 175.510 -0.345 0.000 1.021 32 N CA 0.674 53.601 53.050 -0.204 0.000 0.891 32 N CB -0.102 38.228 38.487 -0.262 0.000 0.955 32 N HN 0.220 nan 8.380 nan 0.000 0.443 33 Y N -0.342 119.943 120.300 -0.024 0.000 2.722 33 Y HA 0.296 4.846 4.550 0.000 0.000 0.314 33 Y C 1.260 177.152 175.900 -0.014 0.000 1.008 33 Y CA -0.620 57.467 58.100 -0.021 0.000 1.294 33 Y CB 0.693 39.136 38.460 -0.029 0.000 1.231 33 Y HN -0.004 nan 8.280 nan 0.000 0.558 34 G N 0.623 109.465 108.800 0.071 0.000 2.225 34 G HA2 -0.341 3.619 3.960 0.000 0.000 0.272 34 G HA3 -0.341 3.619 3.960 0.000 0.000 0.272 34 G C 0.450 175.386 174.900 0.061 0.000 0.996 34 G CA 0.316 45.449 45.100 0.056 0.000 0.710 34 G HN 0.683 nan 8.290 nan 0.000 0.522 35 A N 0.157 123.016 122.820 0.065 0.000 2.396 35 A HA 0.613 4.933 4.320 0.000 0.000 0.279 35 A C 0.864 178.453 177.584 0.008 0.000 1.165 35 A CA 0.367 52.429 52.037 0.041 0.000 0.824 35 A CB 0.207 19.223 19.000 0.026 0.000 1.100 35 A HN 0.729 nan 8.150 nan 0.000 0.516 36 R N 4.118 124.625 120.500 0.011 0.000 2.396 36 R HA 0.381 4.721 4.340 0.000 0.000 0.292 36 R C -1.132 175.164 176.300 -0.007 0.000 1.240 36 R CA -0.475 55.624 56.100 -0.002 0.000 1.270 36 R CB 0.271 30.575 30.300 0.007 0.000 1.108 36 R HN 0.470 nan 8.270 nan 0.000 0.573 37 V N 4.984 124.881 119.914 -0.029 0.000 2.611 37 V HA -0.135 3.985 4.120 0.000 0.000 0.296 37 V C 1.284 177.385 176.094 0.011 0.000 1.006 37 V CA 1.025 63.311 62.300 -0.024 0.000 1.194 37 V CB 0.195 31.983 31.823 -0.058 0.000 0.871 37 V HN 0.835 nan 8.190 nan 0.000 0.470 38 E N 4.218 124.433 120.200 0.025 0.000 2.230 38 E HA 0.022 4.372 4.350 0.000 0.000 0.192 38 E C 0.741 177.391 176.600 0.082 0.000 0.987 38 E CA 0.789 57.217 56.400 0.046 0.000 0.841 38 E CB 0.327 30.054 29.700 0.045 0.000 0.783 38 E HN 0.912 nan 8.360 nan 0.000 0.481 39 K N -1.880 118.588 120.400 0.113 0.000 3.328 39 K HA 0.463 4.783 4.320 0.000 0.000 0.347 39 K C -1.518 175.245 176.600 0.273 0.000 1.043 39 K CA -0.833 55.563 56.287 0.181 0.000 0.775 39 K CB 1.511 34.138 32.500 0.212 0.000 1.452 39 K HN -0.078 nan 8.250 nan 0.000 0.441 40 V N -0.216 119.911 119.914 0.356 0.000 3.106 40 V HA 0.431 4.551 4.120 0.000 0.000 0.280 40 V C -2.305 174.012 176.094 0.370 0.000 1.525 40 V CA -0.321 62.262 62.300 0.470 0.000 0.999 40 V CB 2.272 34.368 31.823 0.454 0.000 1.186 40 V HN 0.856 nan 8.190 nan 0.000 0.448 41 E N 3.679 124.120 120.200 0.401 0.000 2.255 41 E HA 0.383 4.733 4.350 0.000 0.000 0.256 41 E C -1.125 175.526 176.600 0.086 0.000 0.887 41 E CA -0.318 56.155 56.400 0.120 0.000 0.782 41 E CB 2.203 31.818 29.700 -0.143 0.000 1.214 41 E HN 0.723 nan 8.360 nan 0.000 0.417 42 E N 5.263 125.483 120.200 0.034 0.000 2.373 42 E HA 0.090 4.440 4.350 0.000 0.000 0.233 42 E C 0.714 177.257 176.600 -0.095 0.000 1.035 42 E CA -0.188 56.193 56.400 -0.032 0.000 0.930 42 E CB 0.239 29.956 29.700 0.029 0.000 1.278 42 E HN 0.523 nan 8.360 nan 0.000 0.452 43 L N 2.496 123.648 121.223 -0.120 0.000 2.263 43 L HA -0.136 4.204 4.340 0.000 0.000 0.216 43 L C 1.436 178.209 176.870 -0.162 0.000 1.111 43 L CA 2.053 56.811 54.840 -0.136 0.000 0.773 43 L CB -1.748 40.213 42.059 -0.163 0.000 0.906 43 L HN 0.849 nan 8.230 nan 0.000 0.439 44 G N -0.260 108.318 108.800 -0.371 0.000 2.536 44 G HA2 -0.323 3.637 3.960 0.000 0.000 0.280 44 G HA3 -0.323 3.637 3.960 0.000 0.000 0.280 44 G C 0.058 174.814 174.900 -0.239 0.000 1.152 44 G CA 0.035 44.797 45.100 -0.563 0.000 0.970 44 G HN 0.189 nan 8.290 nan 0.000 0.549 45 L N 1.171 122.459 121.223 0.108 0.000 2.399 45 L HA 0.746 5.086 4.340 0.000 0.000 0.266 45 L C 0.925 177.862 176.870 0.111 0.000 1.114 45 L CA -0.447 54.511 54.840 0.197 0.000 0.804 45 L CB 1.153 43.332 42.059 0.201 0.000 1.146 45 L HN 0.645 nan 8.230 nan 0.000 0.451 46 R N 1.411 122.006 120.500 0.157 0.000 2.594 46 R HA 0.337 4.677 4.340 0.000 0.000 0.265 46 R C -1.306 175.038 176.300 0.074 0.000 1.070 46 R CA -1.179 54.935 56.100 0.025 0.000 0.909 46 R CB 1.963 32.123 30.300 -0.232 0.000 1.243 46 R HN 0.429 nan 8.270 nan 0.000 0.455 47 R N 2.798 123.305 120.500 0.011 0.000 2.345 47 R HA 0.193 4.533 4.340 0.000 0.000 0.331 47 R C 0.182 176.486 176.300 0.006 0.000 1.067 47 R CA -0.175 55.934 56.100 0.016 0.000 0.962 47 R CB -0.549 29.752 30.300 0.001 0.000 0.987 47 R HN 0.451 nan 8.270 nan 0.000 0.451 48 L N 1.748 122.982 121.223 0.018 0.000 2.514 48 L HA -0.040 4.300 4.340 0.000 0.000 0.280 48 L C 1.765 178.604 176.870 -0.051 0.000 1.223 48 L CA 0.016 54.834 54.840 -0.037 0.000 0.864 48 L CB 0.366 42.348 42.059 -0.128 0.000 1.118 48 L HN 0.620 nan 8.230 nan 0.000 0.494 49 A N 3.662 126.465 122.820 -0.029 0.000 1.940 49 A HA -0.116 4.204 4.320 0.000 0.000 0.219 49 A C 0.441 178.133 177.584 0.179 0.000 1.176 49 A CA 1.492 53.591 52.037 0.104 0.000 0.631 49 A CB -0.407 18.730 19.000 0.230 0.000 0.814 49 A HN 0.733 nan 8.150 nan 0.000 0.446 50 Y N -3.528 116.794 120.300 0.036 0.000 2.588 50 Y HA 0.666 5.216 4.550 0.000 0.000 0.343 50 Y C -3.157 172.763 175.900 0.034 0.000 1.065 50 Y CA -3.916 54.202 58.100 0.029 0.000 1.038 50 Y CB 0.385 38.859 38.460 0.023 0.000 1.297 50 Y HN -0.116 nan 8.280 nan 0.000 0.467 51 P HA 0.164 nan 4.420 nan 0.000 0.263 51 P C -0.596 176.685 177.300 -0.032 0.000 1.195 51 P CA 0.609 63.706 63.100 -0.006 0.000 0.762 51 P CB 1.084 32.815 31.700 0.053 0.000 0.799 52 I N 2.775 123.280 120.570 -0.109 0.000 2.371 52 I HA 0.349 4.519 4.170 0.000 0.000 0.282 52 I C 0.435 176.532 176.117 -0.033 0.000 1.031 52 I CA -0.590 60.662 61.300 -0.081 0.000 1.180 52 I CB 0.735 38.639 38.000 -0.160 0.000 1.336 52 I HN 0.534 nan 8.210 nan 0.000 0.467 53 A N 5.877 128.700 122.820 0.004 0.000 2.839 53 A HA -0.180 4.140 4.320 0.000 0.000 0.290 53 A C 1.254 178.839 177.584 0.002 0.000 1.436 53 A CA 0.692 52.731 52.037 0.003 0.000 0.731 53 A CB -1.355 17.639 19.000 -0.011 0.000 1.068 53 A HN 0.815 nan 8.150 nan 0.000 0.457 54 K N -1.269 119.139 120.400 0.013 0.000 3.518 54 K HA -0.257 4.063 4.320 0.000 0.000 0.287 54 K C 0.088 176.692 176.600 0.005 0.000 0.935 54 K CA 1.913 58.208 56.287 0.013 0.000 1.201 54 K CB -1.877 30.629 32.500 0.010 0.000 1.453 54 K HN 1.073 nan 8.250 nan 0.000 0.443 55 D N 2.521 122.918 120.400 -0.006 0.000 2.383 55 D HA 0.084 4.724 4.640 0.000 0.000 0.252 55 D C -1.616 174.673 176.300 -0.019 0.000 1.166 55 D CA -1.356 52.638 54.000 -0.010 0.000 0.879 55 D CB 1.004 41.794 40.800 -0.016 0.000 1.164 55 D HN 0.074 nan 8.370 nan 0.000 0.462 56 P HA 0.111 nan 4.420 nan 0.000 0.254 56 P C -0.633 176.666 177.300 -0.002 0.000 1.494 56 P CA 0.151 63.244 63.100 -0.011 0.000 0.961 56 P CB 0.578 32.280 31.700 0.004 0.000 1.493 57 Q N -1.131 118.673 119.800 0.007 0.000 2.693 57 Q HA 0.783 5.123 4.340 0.000 0.000 0.306 57 Q C -0.556 175.475 176.000 0.052 0.000 0.969 57 Q CA -1.005 54.827 55.803 0.048 0.000 0.757 57 Q CB 2.045 30.816 28.738 0.055 0.000 1.494 57 Q HN 0.015 nan 8.270 nan 0.000 0.459 58 G N -0.210 108.666 108.800 0.126 0.000 2.673 58 G HA2 0.425 4.385 3.960 0.000 0.000 0.292 58 G HA3 0.425 4.385 3.960 0.000 0.000 0.292 58 G C -2.494 172.472 174.900 0.109 0.000 1.450 58 G CA -0.459 44.653 45.100 0.021 0.000 0.837 58 G HN 0.362 nan 8.290 nan 0.000 0.505 59 Y N 1.151 121.346 120.300 -0.174 0.000 2.369 59 Y HA 0.675 5.225 4.550 0.000 0.000 0.337 59 Y C -0.928 174.856 175.900 -0.193 0.000 0.961 59 Y CA -1.498 56.567 58.100 -0.060 0.000 1.186 59 Y CB 0.653 39.084 38.460 -0.049 0.000 1.139 59 Y HN 0.303 nan 8.280 nan 0.000 0.494 60 F N 6.593 126.294 119.950 -0.415 0.000 2.405 60 F HA 0.469 4.996 4.527 0.000 0.000 0.355 60 F C -0.464 175.124 175.800 -0.354 0.000 1.121 60 F CA -0.560 57.267 58.000 -0.289 0.000 1.112 60 F CB 0.659 39.547 39.000 -0.186 0.000 1.126 60 F HN 0.245 nan 8.300 nan 0.000 0.481 61 L N 2.305 123.453 121.223 -0.126 0.000 2.330 61 L HA 0.497 4.838 4.340 0.000 0.000 0.271 61 L C -1.351 175.415 176.870 -0.174 0.000 1.013 61 L CA -0.826 53.862 54.840 -0.253 0.000 0.816 61 L CB 2.161 43.973 42.059 -0.410 0.000 1.287 61 L HN 0.724 nan 8.230 nan 0.000 0.435 62 W N 2.754 123.767 121.300 -0.479 0.000 2.740 62 W HA 0.441 5.101 4.660 0.000 0.000 0.316 62 W C -1.817 174.578 176.519 -0.206 0.000 1.020 62 W CA -0.452 56.731 57.345 -0.270 0.000 1.278 62 W CB 0.893 30.288 29.460 -0.109 0.000 1.224 62 W HN 0.175 nan 8.180 nan 0.000 0.393 63 Y N 3.987 124.075 120.300 -0.354 0.000 2.345 63 Y HA 0.292 4.842 4.550 0.000 0.000 0.331 63 Y C 0.296 175.824 175.900 -0.620 0.000 0.959 63 Y CA -1.263 56.636 58.100 -0.336 0.000 1.204 63 Y CB 1.427 39.798 38.460 -0.149 0.000 1.135 63 Y HN 0.398 nan 8.280 nan 0.000 0.477 64 Q N 4.195 123.679 119.800 -0.526 0.000 2.314 64 Q HA 0.576 4.916 4.340 0.000 0.000 0.257 64 Q C -0.744 175.184 176.000 -0.120 0.000 0.975 64 Q CA -0.516 55.023 55.803 -0.441 0.000 0.933 64 Q CB 0.881 29.424 28.738 -0.325 0.000 1.195 64 Q HN 0.704 nan 8.270 nan 0.000 0.426 65 V N 0.976 120.856 119.914 -0.057 0.000 3.240 65 V HA 0.681 4.801 4.120 0.000 0.000 0.306 65 V C -1.086 175.026 176.094 0.031 0.000 1.227 65 V CA -0.756 61.548 62.300 0.007 0.000 1.047 65 V CB 1.950 33.792 31.823 0.032 0.000 1.203 65 V HN 0.926 nan 8.190 nan 0.000 0.471 66 E N 1.167 121.393 120.200 0.043 0.000 2.343 66 E HA 0.634 4.984 4.350 0.000 0.000 0.260 66 E C -1.018 175.623 176.600 0.069 0.000 0.908 66 E CA -0.631 55.785 56.400 0.027 0.000 0.814 66 E CB 1.531 31.233 29.700 0.004 0.000 1.302 66 E HN 0.961 nan 8.360 nan 0.000 0.408 67 M N 1.321 120.999 119.600 0.131 0.000 2.755 67 M HA 0.655 5.135 4.480 0.000 0.000 0.273 67 M C -2.832 173.569 176.300 0.168 0.000 1.278 67 M CA -2.404 52.983 55.300 0.144 0.000 0.819 67 M CB 2.249 34.944 32.600 0.158 0.000 1.694 67 M HN -0.013 nan 8.290 nan 0.000 0.460 68 P HA 0.159 nan 4.420 nan 0.000 0.269 68 P C -0.678 176.711 177.300 0.148 0.000 1.263 68 P CA 0.106 63.274 63.100 0.113 0.000 0.813 68 P CB 0.472 32.221 31.700 0.083 0.000 0.868 69 E N 2.853 123.171 120.200 0.197 0.000 2.130 69 E HA -0.284 4.066 4.350 0.000 0.000 0.196 69 E C 1.357 178.015 176.600 0.098 0.000 0.998 69 E CA 1.542 58.080 56.400 0.230 0.000 0.806 69 E CB -1.037 28.813 29.700 0.251 0.000 0.738 69 E HN 0.506 nan 8.360 nan 0.000 0.459 70 D N 0.874 121.321 120.400 0.078 0.000 2.417 70 D HA -0.224 4.416 4.640 0.000 0.000 0.225 70 D C 0.965 177.289 176.300 0.041 0.000 0.983 70 D CA 0.778 54.809 54.000 0.051 0.000 0.949 70 D CB -0.030 40.799 40.800 0.047 0.000 0.879 70 D HN 0.268 nan 8.370 nan 0.000 0.520 71 R N -0.572 119.951 120.500 0.038 0.000 2.538 71 R HA 0.156 4.496 4.340 0.000 0.000 0.372 71 R C 1.810 178.065 176.300 -0.075 0.000 0.950 71 R CA -0.036 56.082 56.100 0.030 0.000 1.168 71 R CB 0.805 31.189 30.300 0.140 0.000 1.542 71 R HN -0.009 nan 8.270 nan 0.000 0.536 72 V N 1.641 121.477 119.914 -0.129 0.000 2.282 72 V HA -0.359 3.761 4.120 0.000 0.000 0.249 72 V C 2.019 177.944 176.094 -0.281 0.000 1.057 72 V CA 1.995 64.118 62.300 -0.294 0.000 1.032 72 V CB -0.500 31.009 31.823 -0.523 0.000 0.645 72 V HN 0.423 nan 8.190 nan 0.000 0.447 73 N N 0.351 118.930 118.700 -0.202 0.000 2.043 73 N HA -0.197 4.543 4.740 0.000 0.000 0.193 73 N C 1.570 176.947 175.510 -0.220 0.000 1.037 73 N CA 1.918 54.862 53.050 -0.177 0.000 0.851 73 N CB -0.360 38.062 38.487 -0.109 0.000 1.027 73 N HN 0.570 nan 8.380 nan 0.000 0.422 74 D N 1.854 122.117 120.400 -0.228 0.000 2.133 74 D HA -0.162 4.478 4.640 0.000 0.000 0.195 74 D C 2.046 177.902 176.300 -0.741 0.000 0.997 74 D CA 0.333 54.140 54.000 -0.321 0.000 0.840 74 D CB -0.455 40.268 40.800 -0.128 0.000 0.947 74 D HN 0.180 nan 8.370 nan 0.000 0.452 75 L N 1.174 121.858 121.223 -0.899 0.000 2.051 75 L HA -0.211 4.129 4.340 0.000 0.000 0.214 75 L C 2.092 178.669 176.870 -0.487 0.000 1.076 75 L CA 2.079 56.357 54.840 -0.937 0.000 0.758 75 L CB -0.872 40.911 42.059 -0.460 0.000 0.890 75 L HN -0.037 nan 8.230 nan 0.000 0.433 76 A N -0.442 122.180 122.820 -0.330 0.000 1.975 76 A HA -0.108 4.212 4.320 0.000 0.000 0.215 76 A C 2.210 179.701 177.584 -0.155 0.000 1.170 76 A CA 0.627 52.546 52.037 -0.196 0.000 0.656 76 A CB -0.346 18.561 19.000 -0.156 0.000 0.821 76 A HN 0.441 nan 8.150 nan 0.000 0.449 77 R N -0.224 120.175 120.500 -0.169 0.000 2.113 77 R HA -0.234 4.106 4.340 0.000 0.000 0.244 77 R C 2.192 178.446 176.300 -0.078 0.000 1.142 77 R CA 1.883 57.922 56.100 -0.102 0.000 0.953 77 R CB -0.312 29.935 30.300 -0.088 0.000 0.860 77 R HN 0.625 nan 8.270 nan 0.000 0.438 78 E N 1.009 121.144 120.200 -0.108 0.000 2.007 78 E HA -0.125 4.225 4.350 0.000 0.000 0.194 78 E C 1.951 178.537 176.600 -0.023 0.000 0.999 78 E CA 1.172 57.555 56.400 -0.028 0.000 0.811 78 E CB -0.283 29.435 29.700 0.031 0.000 0.762 78 E HN 0.199 nan 8.360 nan 0.000 0.450 79 L N 0.234 121.426 121.223 -0.051 0.000 2.103 79 L HA -0.283 4.057 4.340 0.000 0.000 0.215 79 L C 2.601 179.461 176.870 -0.018 0.000 1.080 79 L CA 1.818 56.645 54.840 -0.022 0.000 0.764 79 L CB -0.500 41.538 42.059 -0.035 0.000 0.890 79 L HN 0.180 nan 8.230 nan 0.000 0.435 80 R N -0.205 120.276 120.500 -0.032 0.000 2.115 80 R HA -0.060 4.280 4.340 0.000 0.000 0.226 80 R C 2.235 178.527 176.300 -0.014 0.000 1.100 80 R CA 0.871 56.956 56.100 -0.025 0.000 0.980 80 R CB -0.317 29.964 30.300 -0.031 0.000 0.875 80 R HN 0.333 nan 8.270 nan 0.000 0.445 81 I N 1.145 121.709 120.570 -0.009 0.000 2.181 81 I HA -0.301 3.869 4.170 0.000 0.000 0.247 81 I C 0.919 177.036 176.117 0.001 0.000 1.081 81 I CA 1.167 62.466 61.300 -0.001 0.000 1.340 81 I CB -0.353 37.651 38.000 0.008 0.000 1.036 81 I HN 0.083 nan 8.210 nan 0.000 0.417 82 R N 1.845 122.347 120.500 0.003 0.000 2.638 82 R HA -0.076 4.264 4.340 0.000 0.000 0.268 82 R C 0.635 176.933 176.300 -0.004 0.000 1.006 82 R CA 0.304 56.406 56.100 0.003 0.000 1.088 82 R CB 0.109 30.414 30.300 0.008 0.000 0.950 82 R HN 0.211 nan 8.270 nan 0.000 0.419 83 D N 1.090 121.488 120.400 -0.004 0.000 2.149 83 D HA -0.078 4.562 4.640 0.000 0.000 0.201 83 D C 1.109 177.401 176.300 -0.013 0.000 0.972 83 D CA 1.063 55.058 54.000 -0.008 0.000 0.835 83 D CB 0.099 40.894 40.800 -0.007 0.000 0.966 83 D HN 0.425 nan 8.370 nan 0.000 0.476 84 N N 0.180 118.872 118.700 -0.013 0.000 2.457 84 N HA -0.034 4.706 4.740 0.000 0.000 0.180 84 N C -0.092 175.404 175.510 -0.024 0.000 1.050 84 N CA 0.125 53.163 53.050 -0.019 0.000 0.906 84 N CB 0.655 39.130 38.487 -0.019 0.000 0.968 84 N HN 0.033 nan 8.380 nan 0.000 0.445 85 V N 3.274 123.176 119.914 -0.018 0.000 2.387 85 V HA 0.083 4.203 4.120 0.000 0.000 0.260 85 V C 1.339 177.411 176.094 -0.037 0.000 1.054 85 V CA 0.012 62.295 62.300 -0.027 0.000 0.967 85 V CB 0.548 32.363 31.823 -0.014 0.000 1.036 85 V HN 0.269 nan 8.190 nan 0.000 0.481 86 R N 3.772 124.237 120.500 -0.058 0.000 2.365 86 R HA 0.403 4.743 4.340 0.000 0.000 0.223 86 R C 0.256 176.522 176.300 -0.057 0.000 0.899 86 R CA -0.371 55.696 56.100 -0.054 0.000 1.059 86 R CB 0.722 30.985 30.300 -0.062 0.000 1.086 86 R HN 0.358 nan 8.270 nan 0.000 0.522 87 R N 1.035 121.489 120.500 -0.075 0.000 2.523 87 R HA 0.373 4.713 4.340 0.000 0.000 0.278 87 R C -1.766 174.500 176.300 -0.057 0.000 1.150 87 R CA -0.532 55.532 56.100 -0.060 0.000 0.987 87 R CB 2.562 32.814 30.300 -0.080 0.000 1.232 87 R HN -0.100 nan 8.270 nan 0.000 0.424 88 V N 3.977 123.871 119.914 -0.033 0.000 2.735 88 V HA 0.655 4.775 4.120 0.000 0.000 0.310 88 V C -0.331 175.750 176.094 -0.022 0.000 1.061 88 V CA -0.727 61.553 62.300 -0.033 0.000 0.913 88 V CB 2.370 34.169 31.823 -0.041 0.000 1.005 88 V HN 0.763 nan 8.190 nan 0.000 0.428 89 M N 4.977 124.564 119.600 -0.022 0.000 2.310 89 M HA 0.484 4.964 4.480 0.000 0.000 0.242 89 M C -2.136 174.147 176.300 -0.028 0.000 1.000 89 M CA -0.313 54.980 55.300 -0.012 0.000 0.970 89 M CB 1.683 34.299 32.600 0.026 0.000 2.191 89 M HN 0.388 nan 8.290 nan 0.000 0.470 90 V N 5.340 125.220 119.914 -0.057 0.000 2.333 90 V HA 0.483 4.603 4.120 0.000 0.000 0.274 90 V C -0.293 175.790 176.094 -0.019 0.000 1.028 90 V CA -0.629 61.623 62.300 -0.081 0.000 0.851 90 V CB 1.154 32.860 31.823 -0.196 0.000 1.000 90 V HN 0.623 nan 8.190 nan 0.000 0.456 91 V N 5.179 125.121 119.914 0.046 0.000 2.483 91 V HA 0.391 4.511 4.120 0.000 0.000 0.295 91 V C 0.461 176.672 176.094 0.194 0.000 1.035 91 V CA -1.110 61.252 62.300 0.103 0.000 0.896 91 V CB 1.934 33.818 31.823 0.103 0.000 0.986 91 V HN 0.714 nan 8.190 nan 0.000 0.447 92 K N 2.590 123.115 120.400 0.209 0.000 2.451 92 K HA 0.175 4.495 4.320 0.000 0.000 0.280 92 K C 0.438 177.099 176.600 0.102 0.000 1.020 92 K CA 0.169 56.578 56.287 0.205 0.000 1.008 92 K CB 0.661 33.242 32.500 0.136 0.000 0.917 92 K HN 0.759 nan 8.250 nan 0.000 0.478 93 S N 3.075 118.795 115.700 0.034 0.000 2.573 93 S HA 0.047 4.517 4.470 0.000 0.000 0.277 93 S C 0.080 174.705 174.600 0.041 0.000 1.346 93 S CA -0.215 58.010 58.200 0.041 0.000 1.034 93 S CB 0.567 63.763 63.200 -0.007 0.000 0.879 93 S HN 0.393 nan 8.310 nan 0.000 0.528 94 Q N 0.661 120.501 119.800 0.068 0.000 2.353 94 Q HA 0.263 4.603 4.340 0.000 0.000 0.275 94 Q C -1.621 174.424 176.000 0.075 0.000 1.029 94 Q CA -0.922 54.921 55.803 0.066 0.000 0.848 94 Q CB 1.548 30.332 28.738 0.077 0.000 1.390 94 Q HN 0.474 nan 8.270 nan 0.000 0.401 95 E N 3.527 123.766 120.200 0.065 0.000 2.480 95 E HA 0.056 4.406 4.350 0.000 0.000 0.258 95 E C -2.128 174.525 176.600 0.088 0.000 0.984 95 E CA -0.921 55.515 56.400 0.060 0.000 0.930 95 E CB -0.237 29.487 29.700 0.041 0.000 0.936 95 E HN 0.208 nan 8.360 nan 0.000 0.466 96 P HA -0.070 nan 4.420 nan 0.000 0.261 96 P C -0.825 176.553 177.300 0.129 0.000 1.203 96 P CA 0.105 63.265 63.100 0.099 0.000 0.767 96 P CB 0.073 31.811 31.700 0.063 0.000 0.785 97 F N 5.086 125.042 119.950 0.011 0.000 2.434 97 F HA 0.229 4.756 4.527 0.000 0.000 0.358 97 F C 0.188 175.990 175.800 0.003 0.000 1.136 97 F CA -0.789 57.215 58.000 0.007 0.000 1.157 97 F CB 0.317 39.322 39.000 0.009 0.000 1.167 97 F HN 0.159 nan 8.300 nan 0.000 0.539 98 L N 6.054 127.333 121.223 0.092 0.000 2.456 98 L HA 0.756 5.096 4.340 0.000 0.000 0.257 98 L C 0.121 177.105 176.870 0.191 0.000 1.162 98 L CA -0.697 54.211 54.840 0.113 0.000 0.808 98 L CB 1.040 43.097 42.059 -0.004 0.000 1.136 98 L HN 0.724 nan 8.230 nan 0.000 0.466 99 A N 0.679 123.600 122.820 0.168 0.000 2.602 99 A HA 0.340 4.660 4.320 0.000 0.000 0.290 99 A C -0.083 177.552 177.584 0.084 0.000 1.114 99 A CA -0.552 51.590 52.037 0.175 0.000 0.683 99 A CB 1.200 20.338 19.000 0.229 0.000 1.281 99 A HN 0.814 nan 8.150 nan 0.000 0.416 100 N N -0.938 117.802 118.700 0.066 0.000 2.702 100 N HA -0.147 4.593 4.740 0.000 0.000 0.255 100 N C -0.063 175.462 175.510 0.025 0.000 0.983 100 N CA 1.135 54.208 53.050 0.037 0.000 0.768 100 N CB -0.838 37.669 38.487 0.032 0.000 0.918 100 N HN 1.793 nan 8.380 nan 0.000 0.540 101 A N 0.000 122.831 122.820 0.018 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.040 52.037 0.005 0.000 0.836 101 A CB 0.000 19.003 19.000 0.005 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486