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 3m8f_1_B DATA FIRST_RESID 4 DATA SEQUENCE DHFYTLNIAE IAERIGNDDC AYQVLMAFIN ENGEAQMLNK TAVAEMIQLS DATA SEQUENCE KPTVFATVNW FYCAGYIDET RVGRSKIYTL SDLGVEIVEC FKQKAMEMR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.079 176.300 -0.369 0.000 2.045 4 D CA 0.000 53.928 54.000 -0.120 0.000 0.868 4 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 5 H N -0.432 118.537 119.070 -0.168 0.000 2.607 5 H HA 0.444 4.996 4.556 -0.007 0.000 0.248 5 H C -1.161 174.010 175.328 -0.262 0.000 1.355 5 H CA -0.346 55.622 56.048 -0.134 0.000 1.524 5 H CB 0.279 29.962 29.762 -0.132 0.000 1.563 5 H HN -0.061 nan 8.280 nan 0.000 0.509 6 F N 1.392 121.421 119.950 0.132 0.000 2.425 6 F HA 0.445 4.969 4.527 -0.005 0.000 0.331 6 F C -0.298 175.621 175.800 0.199 0.000 1.085 6 F CA -0.738 57.339 58.000 0.128 0.000 1.028 6 F CB 1.267 40.304 39.000 0.063 0.000 1.177 6 F HN 0.328 nan 8.300 nan 0.000 0.487 7 Y N 0.571 120.999 120.300 0.214 0.000 2.552 7 Y HA 0.415 4.963 4.550 -0.002 0.000 0.337 7 Y C -0.698 175.266 175.900 0.107 0.000 1.094 7 Y CA -0.992 57.184 58.100 0.127 0.000 1.028 7 Y CB 1.947 40.456 38.460 0.081 0.000 1.321 7 Y HN 0.606 nan 8.280 nan 0.000 0.456 8 T N 5.321 119.535 114.554 -0.567 0.000 2.770 8 T HA 0.574 4.921 4.350 -0.005 0.000 0.297 8 T C -1.183 173.311 174.700 -0.342 0.000 0.997 8 T CA -0.627 61.280 62.100 -0.323 0.000 0.949 8 T CB 0.223 68.957 68.868 -0.224 0.000 0.941 8 T HN 0.387 nan 8.240 nan 0.000 0.457 9 L N 4.076 125.264 121.223 -0.058 0.000 2.375 9 L HA 0.460 4.796 4.340 -0.005 0.000 0.271 9 L C 0.804 177.669 176.870 -0.009 0.000 1.107 9 L CA -0.377 54.488 54.840 0.042 0.000 0.806 9 L CB 0.659 42.786 42.059 0.114 0.000 1.146 9 L HN 0.725 nan 8.230 nan 0.000 0.447 10 N N 2.100 120.803 118.700 0.006 0.000 2.408 10 N HA 0.078 4.815 4.740 -0.005 0.000 0.257 10 N C 0.689 176.190 175.510 -0.015 0.000 1.064 10 N CA -0.264 52.779 53.050 -0.013 0.000 0.952 10 N CB 0.850 39.330 38.487 -0.010 0.000 1.093 10 N HN 0.378 nan 8.380 nan 0.000 0.490 11 I N 3.121 123.669 120.570 -0.038 0.000 2.500 11 I HA -0.094 4.073 4.170 -0.005 0.000 0.252 11 I C 2.214 178.270 176.117 -0.101 0.000 1.142 11 I CA 0.564 61.824 61.300 -0.066 0.000 1.451 11 I CB -1.629 36.326 38.000 -0.075 0.000 1.093 11 I HN 0.612 nan 8.210 nan 0.000 0.430 12 A N 0.398 123.164 122.820 -0.090 0.000 1.892 12 A HA -0.279 4.038 4.320 -0.005 0.000 0.218 12 A C 2.376 179.908 177.584 -0.087 0.000 1.188 12 A CA 2.136 54.111 52.037 -0.104 0.000 0.631 12 A CB -0.774 18.184 19.000 -0.071 0.000 0.822 12 A HN 0.464 nan 8.150 nan 0.000 0.447 13 E N -0.589 119.584 120.200 -0.046 0.000 2.110 13 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 13 E C 1.844 178.441 176.600 -0.005 0.000 0.988 13 E CA 1.168 57.558 56.400 -0.017 0.000 0.804 13 E CB -0.184 29.519 29.700 0.005 0.000 0.745 13 E HN 0.709 nan 8.360 nan 0.000 0.458 14 I N 0.421 120.983 120.570 -0.013 0.000 2.286 14 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 14 I C 2.484 178.590 176.117 -0.017 0.000 1.104 14 I CA 0.711 62.017 61.300 0.010 0.000 1.397 14 I CB -0.287 37.717 38.000 0.007 0.000 1.072 14 I HN 0.141 nan 8.210 nan 0.000 0.417 15 A N 1.786 124.527 122.820 -0.132 0.000 1.851 15 A HA -0.285 4.032 4.320 -0.005 0.000 0.216 15 A C 2.237 179.765 177.584 -0.094 0.000 1.195 15 A CA 2.293 54.156 52.037 -0.289 0.000 0.622 15 A CB -0.955 17.665 19.000 -0.633 0.000 0.831 15 A HN 0.627 nan 8.150 nan 0.000 0.444 16 E N -0.456 119.699 120.200 -0.074 0.000 2.118 16 E HA -0.254 4.093 4.350 -0.005 0.000 0.195 16 E C 2.148 178.806 176.600 0.097 0.000 0.992 16 E CA 1.321 57.735 56.400 0.023 0.000 0.804 16 E CB -0.348 29.352 29.700 -0.000 0.000 0.741 16 E HN 0.587 nan 8.360 nan 0.000 0.458 17 R N 0.379 120.935 120.500 0.094 0.000 2.081 17 R HA -0.028 4.309 4.340 -0.005 0.000 0.235 17 R C 2.455 178.877 176.300 0.202 0.000 1.131 17 R CA 1.646 57.820 56.100 0.123 0.000 0.960 17 R CB -0.221 30.143 30.300 0.107 0.000 0.856 17 R HN 0.275 nan 8.270 nan 0.000 0.436 18 I N -0.548 120.186 120.570 0.274 0.000 2.252 18 I HA -0.154 4.012 4.170 -0.005 0.000 0.245 18 I C 2.430 178.803 176.117 0.427 0.000 1.102 18 I CA 1.300 62.844 61.300 0.406 0.000 1.385 18 I CB -0.599 37.681 38.000 0.467 0.000 1.064 18 I HN 0.346 nan 8.210 nan 0.000 0.414 19 G N 0.960 110.059 108.800 0.499 0.000 2.475 19 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.220 19 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.220 19 G C 1.247 176.234 174.900 0.144 0.000 1.125 19 G CA 0.749 46.072 45.100 0.371 0.000 0.755 19 G HN 0.337 nan 8.290 nan 0.000 0.565 20 N N 0.846 119.638 118.700 0.154 0.000 2.362 20 N HA 0.045 4.781 4.740 -0.005 0.000 0.204 20 N C -0.734 174.844 175.510 0.114 0.000 1.166 20 N CA 0.237 53.346 53.050 0.099 0.000 0.831 20 N CB 0.469 39.004 38.487 0.081 0.000 1.008 20 N HN 0.266 nan 8.380 nan 0.000 0.472 21 D N 0.327 120.826 120.400 0.164 0.000 2.469 21 D HA 0.054 4.691 4.640 -0.005 0.000 0.251 21 D C 0.501 176.908 176.300 0.177 0.000 1.173 21 D CA -0.457 53.652 54.000 0.181 0.000 0.882 21 D CB 1.540 42.502 40.800 0.270 0.000 1.129 21 D HN -0.151 nan 8.370 nan 0.000 0.549 22 D N 2.277 122.745 120.400 0.114 0.000 2.116 22 D HA -0.204 4.433 4.640 -0.005 0.000 0.193 22 D C 1.900 178.273 176.300 0.122 0.000 0.998 22 D CA 1.257 55.314 54.000 0.095 0.000 0.836 22 D CB -0.053 40.777 40.800 0.050 0.000 0.951 22 D HN 0.423 nan 8.370 nan 0.000 0.449 23 C N 0.114 119.478 119.300 0.106 0.000 2.432 23 C HA 0.040 4.497 4.460 -0.005 0.000 0.277 23 C C 2.885 177.909 174.990 0.056 0.000 1.249 23 C CA 1.624 60.680 59.018 0.063 0.000 1.725 23 C CB -1.474 26.302 27.740 0.061 0.000 2.028 23 C HN 0.437 nan 8.230 nan 0.000 0.477 24 A N -0.867 122.068 122.820 0.192 0.000 1.851 24 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 24 A C 2.077 179.830 177.584 0.281 0.000 1.195 24 A CA 2.017 54.220 52.037 0.277 0.000 0.622 24 A CB -1.504 17.878 19.000 0.636 0.000 0.831 24 A HN 0.771 nan 8.150 nan 0.000 0.444 25 Y N 0.503 120.890 120.300 0.144 0.000 2.069 25 Y HA -0.347 4.199 4.550 -0.006 0.000 0.278 25 Y C 2.607 178.479 175.900 -0.046 0.000 1.175 25 Y CA 2.630 60.727 58.100 -0.004 0.000 1.134 25 Y CB -0.530 37.870 38.460 -0.099 0.000 0.965 25 Y HN 0.469 nan 8.280 nan 0.000 0.498 26 Q N -1.056 118.746 119.800 0.004 0.000 2.079 26 Q HA -0.161 4.176 4.340 -0.005 0.000 0.200 26 Q C 2.330 178.228 176.000 -0.170 0.000 0.974 26 Q CA 1.905 57.645 55.803 -0.106 0.000 0.840 26 Q CB -0.251 28.475 28.738 -0.020 0.000 0.898 26 Q HN 0.409 nan 8.270 nan 0.000 0.430 27 V N 1.000 120.806 119.914 -0.180 0.000 2.295 27 V HA -0.279 3.838 4.120 -0.005 0.000 0.246 27 V C 2.185 178.277 176.094 -0.003 0.000 1.049 27 V CA 1.606 63.749 62.300 -0.261 0.000 1.024 27 V CB -0.577 30.871 31.823 -0.625 0.000 0.648 27 V HN 0.335 nan 8.190 nan 0.000 0.447 28 L N -0.499 120.837 121.223 0.188 0.000 1.955 28 L HA -0.211 4.126 4.340 -0.005 0.000 0.213 28 L C 2.405 179.379 176.870 0.173 0.000 1.072 28 L CA 2.244 57.345 54.840 0.436 0.000 0.755 28 L CB -0.476 41.754 42.059 0.284 0.000 0.888 28 L HN 0.178 nan 8.230 nan 0.000 0.432 29 M N -0.444 119.048 119.600 -0.180 0.000 2.346 29 M HA -0.128 4.349 4.480 -0.005 0.000 0.263 29 M C 2.353 178.583 176.300 -0.116 0.000 1.064 29 M CA 1.488 56.648 55.300 -0.233 0.000 1.083 29 M CB -1.807 30.483 32.600 -0.516 0.000 1.399 29 M HN 0.502 nan 8.290 nan 0.000 0.435 30 A N -0.583 122.143 122.820 -0.157 0.000 2.084 30 A HA -0.149 4.168 4.320 -0.005 0.000 0.221 30 A C 1.675 179.068 177.584 -0.318 0.000 1.161 30 A CA 1.254 53.129 52.037 -0.270 0.000 0.653 30 A CB -1.041 17.717 19.000 -0.402 0.000 0.802 30 A HN 0.443 nan 8.150 nan 0.000 0.457 31 F N -0.459 119.477 119.950 -0.024 0.000 2.797 31 F HA 0.248 4.773 4.527 -0.003 0.000 0.302 31 F C 0.268 176.070 175.800 0.004 0.000 1.130 31 F CA -0.098 57.908 58.000 0.010 0.000 1.387 31 F CB 0.269 39.296 39.000 0.045 0.000 1.107 31 F HN 0.004 nan 8.300 nan 0.000 0.577 32 I N 1.728 122.363 120.570 0.108 0.000 2.354 32 I HA 0.154 4.321 4.170 -0.005 0.000 0.292 32 I C 0.130 176.257 176.117 0.018 0.000 0.989 32 I CA -0.899 60.438 61.300 0.062 0.000 1.188 32 I CB 0.481 38.504 38.000 0.038 0.000 1.342 32 I HN 0.093 nan 8.210 nan 0.000 0.457 33 N N 4.933 123.646 118.700 0.023 0.000 2.366 33 N HA 0.049 4.786 4.740 -0.005 0.000 0.277 33 N C 0.721 176.232 175.510 0.003 0.000 1.275 33 N CA -0.261 52.793 53.050 0.006 0.000 0.964 33 N CB 0.596 39.091 38.487 0.012 0.000 1.167 33 N HN 0.524 nan 8.380 nan 0.000 0.568 34 E N -0.700 119.499 120.200 -0.001 0.000 2.085 34 E HA -0.150 4.197 4.350 -0.005 0.000 0.194 34 E C 0.583 177.188 176.600 0.007 0.000 0.994 34 E CA 1.338 57.739 56.400 0.001 0.000 0.801 34 E CB -0.078 29.621 29.700 -0.001 0.000 0.743 34 E HN 0.502 nan 8.360 nan 0.000 0.453 35 N N -0.647 118.059 118.700 0.010 0.000 2.515 35 N HA -0.004 4.733 4.740 -0.005 0.000 0.191 35 N C 0.890 176.411 175.510 0.018 0.000 1.182 35 N CA 0.979 54.037 53.050 0.014 0.000 0.879 35 N CB 0.764 39.259 38.487 0.014 0.000 0.984 35 N HN 0.361 nan 8.380 nan 0.000 0.453 36 G N 0.582 109.394 108.800 0.020 0.000 2.205 36 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.261 36 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.261 36 G C -0.003 174.916 174.900 0.032 0.000 0.980 36 G CA 0.132 45.247 45.100 0.026 0.000 0.632 36 G HN 0.451 nan 8.290 nan 0.000 0.533 37 E N 0.778 120.997 120.200 0.031 0.000 2.383 37 E HA 0.549 4.896 4.350 -0.005 0.000 0.264 37 E C 0.748 177.378 176.600 0.051 0.000 1.050 37 E CA 0.078 56.500 56.400 0.037 0.000 0.896 37 E CB 0.910 30.629 29.700 0.032 0.000 0.982 37 E HN 0.671 nan 8.360 nan 0.000 0.424 38 A N 2.992 125.849 122.820 0.062 0.000 2.401 38 A HA 0.243 4.560 4.320 -0.005 0.000 0.259 38 A C -0.141 177.503 177.584 0.100 0.000 1.103 38 A CA -0.244 51.848 52.037 0.092 0.000 0.789 38 A CB 0.289 19.339 19.000 0.083 0.000 1.035 38 A HN 0.624 nan 8.150 nan 0.000 0.491 39 Q N 0.916 120.802 119.800 0.144 0.000 3.156 39 Q HA 0.847 5.184 4.340 -0.005 0.000 0.301 39 Q C -0.784 175.352 176.000 0.227 0.000 1.026 39 Q CA -1.016 54.868 55.803 0.135 0.000 0.827 39 Q CB 1.147 29.936 28.738 0.084 0.000 1.490 39 Q HN 0.776 nan 8.270 nan 0.000 0.492 40 M N -0.039 119.671 119.600 0.183 0.000 2.518 40 M HA 0.778 5.255 4.480 -0.005 0.000 0.300 40 M C -1.627 174.778 176.300 0.174 0.000 1.175 40 M CA -0.647 54.796 55.300 0.238 0.000 0.890 40 M CB 2.261 34.951 32.600 0.150 0.000 1.710 40 M HN 0.584 nan 8.290 nan 0.000 0.453 41 L N 1.419 122.789 121.223 0.246 0.000 2.469 41 L HA 0.641 4.978 4.340 -0.005 0.000 0.256 41 L C -0.950 176.066 176.870 0.243 0.000 1.006 41 L CA -0.996 53.924 54.840 0.134 0.000 0.832 41 L CB 2.471 44.492 42.059 -0.062 0.000 1.421 41 L HN 0.976 nan 8.230 nan 0.000 0.410 42 N N -0.490 118.314 118.700 0.173 0.000 2.491 42 N HA 0.343 5.080 4.740 -0.005 0.000 0.279 42 N C 0.231 175.910 175.510 0.281 0.000 1.236 42 N CA -0.808 52.392 53.050 0.249 0.000 0.982 42 N CB 0.722 39.277 38.487 0.113 0.000 1.194 42 N HN 0.448 nan 8.380 nan 0.000 0.582 43 K N -0.906 119.689 120.400 0.325 0.000 2.044 43 K HA -0.158 4.159 4.320 -0.005 0.000 0.210 43 K C 1.627 178.438 176.600 0.352 0.000 1.049 43 K CA 2.203 58.652 56.287 0.269 0.000 0.927 43 K CB -0.542 32.011 32.500 0.088 0.000 0.713 43 K HN 0.575 nan 8.250 nan 0.000 0.443 44 T N 0.528 115.239 114.554 0.262 0.000 2.708 44 T HA -0.156 4.191 4.350 -0.005 0.000 0.266 44 T C 1.933 176.687 174.700 0.089 0.000 1.037 44 T CA 1.452 63.683 62.100 0.219 0.000 1.146 44 T CB -0.319 68.633 68.868 0.139 0.000 0.865 44 T HN 0.385 nan 8.240 nan 0.000 0.435 45 A N 0.851 123.701 122.820 0.050 0.000 1.902 45 A HA -0.064 4.252 4.320 -0.005 0.000 0.217 45 A C 2.551 180.087 177.584 -0.080 0.000 1.181 45 A CA 1.507 53.534 52.037 -0.017 0.000 0.623 45 A CB -1.001 17.987 19.000 -0.021 0.000 0.818 45 A HN 0.369 nan 8.150 nan 0.000 0.443 46 V N -0.012 119.844 119.914 -0.097 0.000 2.233 46 V HA -0.287 3.830 4.120 -0.005 0.000 0.247 46 V C 3.072 179.068 176.094 -0.164 0.000 1.050 46 V CA 2.042 64.226 62.300 -0.193 0.000 1.010 46 V CB -1.495 30.204 31.823 -0.207 0.000 0.637 46 V HN 0.622 nan 8.190 nan 0.000 0.444 47 A N -0.424 122.315 122.820 -0.134 0.000 1.958 47 A HA -0.326 3.991 4.320 -0.005 0.000 0.221 47 A C 2.174 179.660 177.584 -0.163 0.000 1.178 47 A CA 2.373 54.274 52.037 -0.226 0.000 0.642 47 A CB -0.572 18.237 19.000 -0.319 0.000 0.816 47 A HN 0.685 nan 8.150 nan 0.000 0.453 48 E N -0.961 119.175 120.200 -0.106 0.000 2.107 48 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 48 E C 2.101 178.647 176.600 -0.090 0.000 0.982 48 E CA 1.321 57.671 56.400 -0.083 0.000 0.809 48 E CB -0.214 29.455 29.700 -0.052 0.000 0.756 48 E HN 0.729 nan 8.360 nan 0.000 0.459 49 M N 0.274 119.809 119.600 -0.109 0.000 2.236 49 M HA -0.008 4.469 4.480 -0.005 0.000 0.266 49 M C 0.459 176.695 176.300 -0.105 0.000 1.070 49 M CA 0.531 55.767 55.300 -0.107 0.000 1.137 49 M CB 0.038 32.557 32.600 -0.134 0.000 1.378 49 M HN -0.036 nan 8.290 nan 0.000 0.426 50 I N 1.203 121.697 120.570 -0.126 0.000 2.471 50 I HA -0.033 4.133 4.170 -0.005 0.000 0.286 50 I C 1.000 177.057 176.117 -0.101 0.000 1.079 50 I CA 0.390 61.620 61.300 -0.116 0.000 1.398 50 I CB 0.637 38.551 38.000 -0.144 0.000 1.403 50 I HN 0.177 nan 8.210 nan 0.000 0.530 51 Q N 6.821 126.577 119.800 -0.074 0.000 2.945 51 Q HA 0.336 4.673 4.340 -0.005 0.000 0.323 51 Q C -1.247 174.714 176.000 -0.064 0.000 1.188 51 Q CA 0.115 55.880 55.803 -0.063 0.000 0.929 51 Q CB -0.066 28.645 28.738 -0.044 0.000 1.531 51 Q HN 0.567 nan 8.270 nan 0.000 0.444 52 L N -0.343 120.827 121.223 -0.089 0.000 2.409 52 L HA 0.335 4.671 4.340 -0.005 0.000 0.262 52 L C -0.084 176.713 176.870 -0.121 0.000 0.992 52 L CA -1.082 53.705 54.840 -0.088 0.000 0.817 52 L CB 2.025 44.036 42.059 -0.080 0.000 1.350 52 L HN 0.044 nan 8.230 nan 0.000 0.411 53 S N 1.117 116.758 115.700 -0.098 0.000 3.545 53 S HA -0.158 4.309 4.470 -0.005 0.000 0.421 53 S C 1.173 175.654 174.600 -0.198 0.000 1.160 53 S CA 0.198 58.331 58.200 -0.111 0.000 1.002 53 S CB 0.137 63.296 63.200 -0.068 0.000 0.703 53 S HN 0.686 nan 8.310 nan 0.000 0.505 54 K N 6.320 126.565 120.400 -0.258 0.000 2.059 54 K HA -0.091 4.226 4.320 -0.005 0.000 0.212 54 K C -0.962 175.262 176.600 -0.628 0.000 1.050 54 K CA 2.351 58.322 56.287 -0.527 0.000 0.927 54 K CB -0.994 31.268 32.500 -0.396 0.000 0.714 54 K HN 0.496 nan 8.250 nan 0.000 0.447 55 P HA -0.231 nan 4.420 nan 0.000 0.214 55 P C 1.052 178.329 177.300 -0.038 0.000 1.172 55 P CA 2.197 65.289 63.100 -0.014 0.000 0.925 55 P CB -0.270 31.440 31.700 0.018 0.000 0.793 56 T N -0.523 113.989 114.554 -0.070 0.000 2.653 56 T HA -0.157 4.190 4.350 -0.005 0.000 0.268 56 T C 1.813 176.468 174.700 -0.074 0.000 1.035 56 T CA 1.882 63.959 62.100 -0.039 0.000 1.154 56 T CB -1.220 67.621 68.868 -0.045 0.000 0.862 56 T HN -0.096 nan 8.240 nan 0.000 0.441 57 V N 0.656 120.444 119.914 -0.210 0.000 2.407 57 V HA -0.104 4.013 4.120 -0.005 0.000 0.248 57 V C 2.205 178.215 176.094 -0.140 0.000 1.055 57 V CA 1.426 63.575 62.300 -0.252 0.000 1.049 57 V CB -0.849 30.745 31.823 -0.380 0.000 0.662 57 V HN 0.339 nan 8.190 nan 0.000 0.455 58 F N 1.114 121.020 119.950 -0.074 0.000 2.146 58 F HA -0.040 4.483 4.527 -0.006 0.000 0.298 58 F C 2.509 178.279 175.800 -0.049 0.000 1.096 58 F CA 0.803 58.761 58.000 -0.069 0.000 1.275 58 F CB -1.506 37.473 39.000 -0.034 0.000 1.008 58 F HN 0.118 nan 8.300 nan 0.000 0.480 59 A N -0.390 122.545 122.820 0.192 0.000 1.940 59 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 59 A C 2.272 179.984 177.584 0.213 0.000 1.176 59 A CA 2.411 54.568 52.037 0.200 0.000 0.631 59 A CB -1.281 17.842 19.000 0.204 0.000 0.814 59 A HN 0.381 nan 8.150 nan 0.000 0.446 60 T N -1.057 113.511 114.554 0.023 0.000 2.732 60 T HA -0.084 4.263 4.350 -0.005 0.000 0.261 60 T C 1.852 176.166 174.700 -0.643 0.000 1.040 60 T CA 1.215 63.078 62.100 -0.396 0.000 1.145 60 T CB -0.552 68.064 68.868 -0.420 0.000 0.866 60 T HN 0.138 nan 8.240 nan 0.000 0.427 61 V N 2.655 122.337 119.914 -0.387 0.000 2.392 61 V HA -0.236 3.881 4.120 -0.005 0.000 0.249 61 V C 2.213 178.187 176.094 -0.200 0.000 1.059 61 V CA 1.725 63.829 62.300 -0.327 0.000 1.051 61 V CB -0.637 31.041 31.823 -0.242 0.000 0.658 61 V HN 0.434 nan 8.190 nan 0.000 0.455 62 N N 0.467 119.128 118.700 -0.064 0.000 2.013 62 N HA -0.211 4.526 4.740 -0.005 0.000 0.195 62 N C 1.747 177.376 175.510 0.198 0.000 1.051 62 N CA 2.292 55.388 53.050 0.077 0.000 0.851 62 N CB -0.846 37.720 38.487 0.132 0.000 1.044 62 N HN 0.873 nan 8.380 nan 0.000 0.422 63 W N 0.158 121.539 121.300 0.136 0.000 2.425 63 W HA -0.017 4.639 4.660 -0.007 0.000 0.277 63 W C 1.146 177.765 176.519 0.167 0.000 1.231 63 W CA 0.035 57.461 57.345 0.135 0.000 1.248 63 W CB -1.007 28.523 29.460 0.118 0.000 1.117 63 W HN -0.147 nan 8.180 nan 0.000 0.568 64 F N 1.120 120.752 119.950 -0.529 0.000 2.202 64 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 64 F C 2.619 178.275 175.800 -0.240 0.000 1.082 64 F CA 1.445 59.148 58.000 -0.496 0.000 1.313 64 F CB -1.562 37.195 39.000 -0.406 0.000 1.024 64 F HN -0.060 nan 8.300 nan 0.000 0.495 65 Y N -0.796 119.494 120.300 -0.017 0.000 2.184 65 Y HA -0.198 4.349 4.550 -0.005 0.000 0.290 65 Y C 2.594 178.476 175.900 -0.029 0.000 1.129 65 Y CA 1.331 59.423 58.100 -0.013 0.000 1.144 65 Y CB -1.007 37.472 38.460 0.031 0.000 0.995 65 Y HN 0.026 nan 8.280 nan 0.000 0.513 66 C N 0.591 119.857 119.300 -0.056 0.000 2.401 66 C HA -0.230 4.227 4.460 -0.005 0.000 0.276 66 C C 3.065 177.928 174.990 -0.211 0.000 1.233 66 C CA 1.548 60.490 59.018 -0.127 0.000 1.753 66 C CB -1.751 26.029 27.740 0.068 0.000 2.029 66 C HN 0.743 nan 8.230 nan 0.000 0.478 67 A N -1.238 121.435 122.820 -0.245 0.000 1.972 67 A HA 0.261 4.578 4.320 -0.005 0.000 0.219 67 A C 1.935 179.197 177.584 -0.535 0.000 1.169 67 A CA 2.107 53.857 52.037 -0.478 0.000 0.635 67 A CB -0.810 17.589 19.000 -1.002 0.000 0.810 67 A HN 1.456 nan 8.150 nan 0.000 0.446 68 G N -3.355 105.157 108.800 -0.479 0.000 2.148 68 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.203 68 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.203 68 G C 0.505 175.346 174.900 -0.098 0.000 0.993 68 G CA 0.469 45.408 45.100 -0.268 0.000 0.661 68 G HN 0.386 nan 8.290 nan 0.000 0.518 69 Y N 0.278 120.468 120.300 -0.183 0.000 2.395 69 Y HA 0.346 4.893 4.550 -0.004 0.000 0.293 69 Y C 1.917 177.699 175.900 -0.196 0.000 1.123 69 Y CA 0.313 58.260 58.100 -0.255 0.000 1.227 69 Y CB -0.160 37.960 38.460 -0.566 0.000 1.012 69 Y HN 0.681 nan 8.280 nan 0.000 0.552 70 I N -2.700 117.876 120.570 0.010 0.000 2.785 70 I HA 0.570 4.736 4.170 -0.005 0.000 0.302 70 I C -1.040 175.175 176.117 0.163 0.000 1.069 70 I CA -1.121 60.183 61.300 0.007 0.000 1.045 70 I CB 2.704 40.664 38.000 -0.067 0.000 1.236 70 I HN -0.304 nan 8.210 nan 0.000 0.429 71 D N 2.727 123.229 120.400 0.171 0.000 2.392 71 D HA 0.388 5.025 4.640 -0.005 0.000 0.246 71 D C -1.124 175.352 176.300 0.293 0.000 1.013 71 D CA -0.251 53.903 54.000 0.256 0.000 0.993 71 D CB 2.089 42.963 40.800 0.124 0.000 1.219 71 D HN 0.706 nan 8.370 nan 0.000 0.538 72 E N -0.051 120.284 120.200 0.225 0.000 2.224 72 E HA 0.410 4.756 4.350 -0.005 0.000 0.265 72 E C -1.429 175.105 176.600 -0.109 0.000 0.878 72 E CA -0.564 55.786 56.400 -0.084 0.000 0.759 72 E CB 1.236 30.765 29.700 -0.285 0.000 1.164 72 E HN 0.182 nan 8.360 nan 0.000 0.414 73 T N 3.670 118.122 114.554 -0.170 0.000 2.812 73 T HA 0.320 4.667 4.350 -0.005 0.000 0.282 73 T C -0.205 174.408 174.700 -0.145 0.000 0.990 73 T CA -0.699 61.335 62.100 -0.111 0.000 0.960 73 T CB 1.093 69.930 68.868 -0.052 0.000 0.948 73 T HN 0.436 nan 8.240 nan 0.000 0.438 74 R N 1.955 122.388 120.500 -0.112 0.000 2.570 74 R HA 0.407 4.744 4.340 -0.005 0.000 0.277 74 R C -1.115 175.142 176.300 -0.071 0.000 1.039 74 R CA 0.251 56.293 56.100 -0.097 0.000 1.065 74 R CB 0.091 30.350 30.300 -0.068 0.000 0.964 74 R HN 0.458 nan 8.270 nan 0.000 0.428 75 V N 4.997 124.870 119.914 -0.067 0.000 2.697 75 V HA 0.373 4.490 4.120 -0.005 0.000 0.296 75 V C 0.792 176.863 176.094 -0.039 0.000 1.140 75 V CA 0.256 62.529 62.300 -0.045 0.000 0.921 75 V CB 1.348 33.147 31.823 -0.040 0.000 1.036 75 V HN 1.024 nan 8.190 nan 0.000 0.438 76 G N 5.031 113.813 108.800 -0.030 0.000 4.862 76 G HA2 -0.342 3.614 3.960 -0.005 0.000 0.344 76 G HA3 -0.342 3.614 3.960 -0.005 0.000 0.344 76 G C 0.676 175.559 174.900 -0.028 0.000 1.365 76 G CA 1.054 46.139 45.100 -0.025 0.000 1.066 76 G HN 0.870 nan 8.290 nan 0.000 0.808 77 R N 0.786 121.267 120.500 -0.031 0.000 2.570 77 R HA 0.476 4.813 4.340 -0.005 0.000 0.246 77 R C -0.894 175.381 176.300 -0.042 0.000 1.417 77 R CA 0.694 56.773 56.100 -0.034 0.000 1.525 77 R CB 0.149 30.433 30.300 -0.026 0.000 1.403 77 R HN 1.094 nan 8.270 nan 0.000 0.754 78 S N 0.302 115.969 115.700 -0.056 0.000 2.599 78 S HA 0.286 4.753 4.470 -0.005 0.000 0.269 78 S C -0.935 173.597 174.600 -0.114 0.000 1.135 78 S CA -1.132 57.027 58.200 -0.069 0.000 1.027 78 S CB 1.289 64.461 63.200 -0.048 0.000 1.129 78 S HN 0.188 nan 8.310 nan 0.000 0.458 79 K N 3.116 123.421 120.400 -0.159 0.000 2.378 79 K HA 0.307 4.624 4.320 -0.005 0.000 0.288 79 K C -0.446 175.908 176.600 -0.409 0.000 1.057 79 K CA -0.141 55.969 56.287 -0.295 0.000 0.971 79 K CB 0.337 32.641 32.500 -0.325 0.000 0.975 79 K HN 0.537 nan 8.250 nan 0.000 0.475 80 I N 3.753 124.077 120.570 -0.411 0.000 2.493 80 I HA 0.283 4.450 4.170 -0.005 0.000 0.298 80 I C -0.387 175.474 176.117 -0.427 0.000 0.998 80 I CA -0.902 60.223 61.300 -0.292 0.000 1.137 80 I CB 1.323 39.266 38.000 -0.095 0.000 1.310 80 I HN 0.467 nan 8.210 nan 0.000 0.445 81 Y N 2.784 123.154 120.300 0.116 0.000 2.446 81 Y HA 0.585 5.131 4.550 -0.007 0.000 0.338 81 Y C 0.615 176.618 175.900 0.172 0.000 1.055 81 Y CA -0.639 57.545 58.100 0.139 0.000 1.101 81 Y CB 1.964 40.545 38.460 0.201 0.000 1.221 81 Y HN 0.535 nan 8.280 nan 0.000 0.460 82 T N -0.427 114.219 114.554 0.153 0.000 2.900 82 T HA 0.576 4.923 4.350 -0.005 0.000 0.303 82 T C -0.952 173.657 174.700 -0.152 0.000 1.142 82 T CA -1.088 61.029 62.100 0.029 0.000 1.007 82 T CB 0.850 69.756 68.868 0.063 0.000 1.156 82 T HN 0.525 nan 8.240 nan 0.000 0.490 83 L N 3.088 124.186 121.223 -0.208 0.000 2.490 83 L HA 0.295 4.632 4.340 -0.005 0.000 0.274 83 L C 1.473 178.308 176.870 -0.058 0.000 1.201 83 L CA -0.466 54.267 54.840 -0.180 0.000 0.869 83 L CB 0.305 42.300 42.059 -0.106 0.000 1.123 83 L HN 1.007 nan 8.230 nan 0.000 0.484 84 S N 0.863 116.542 115.700 -0.034 0.000 2.617 84 S HA 0.054 4.521 4.470 -0.005 0.000 0.259 84 S C 0.634 175.237 174.600 0.005 0.000 1.301 84 S CA -0.632 57.570 58.200 0.003 0.000 0.984 84 S CB 0.934 64.144 63.200 0.016 0.000 0.954 84 S HN 0.615 nan 8.310 nan 0.000 0.572 85 D N 0.150 120.560 120.400 0.017 0.000 2.123 85 D HA -0.090 4.547 4.640 -0.005 0.000 0.196 85 D C 1.763 178.072 176.300 0.015 0.000 0.992 85 D CA 1.049 55.060 54.000 0.018 0.000 0.833 85 D CB -0.489 40.328 40.800 0.027 0.000 0.954 85 D HN 0.423 nan 8.370 nan 0.000 0.455 86 L N 0.710 121.951 121.223 0.030 0.000 2.013 86 L HA -0.093 4.244 4.340 -0.005 0.000 0.212 86 L C 2.164 179.020 176.870 -0.025 0.000 1.073 86 L CA 2.312 57.171 54.840 0.032 0.000 0.753 86 L CB -1.068 41.053 42.059 0.103 0.000 0.890 86 L HN 0.109 nan 8.230 nan 0.000 0.432 87 G N -1.358 107.429 108.800 -0.022 0.000 2.418 87 G HA2 -0.198 3.758 3.960 -0.005 0.000 0.217 87 G HA3 -0.198 3.758 3.960 -0.005 0.000 0.217 87 G C 1.562 176.420 174.900 -0.069 0.000 1.158 87 G CA 1.006 46.049 45.100 -0.095 0.000 0.771 87 G HN 0.350 nan 8.290 nan 0.000 0.545 88 V N 0.681 120.578 119.914 -0.029 0.000 2.407 88 V HA -0.132 3.985 4.120 -0.005 0.000 0.248 88 V C 2.845 178.934 176.094 -0.007 0.000 1.055 88 V CA 1.922 64.219 62.300 -0.004 0.000 1.049 88 V CB -0.267 31.561 31.823 0.007 0.000 0.662 88 V HN 0.274 nan 8.190 nan 0.000 0.455 89 E N 0.296 120.483 120.200 -0.022 0.000 2.049 89 E HA -0.226 4.121 4.350 -0.005 0.000 0.198 89 E C 2.098 178.667 176.600 -0.051 0.000 1.007 89 E CA 1.764 58.145 56.400 -0.032 0.000 0.809 89 E CB -0.484 29.195 29.700 -0.035 0.000 0.749 89 E HN 0.606 nan 8.360 nan 0.000 0.450 90 I N 0.477 120.993 120.570 -0.089 0.000 2.208 90 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 90 I C 2.453 178.601 176.117 0.050 0.000 1.097 90 I CA 0.735 61.973 61.300 -0.104 0.000 1.363 90 I CB -0.412 37.453 38.000 -0.225 0.000 1.051 90 I HN -0.071 nan 8.210 nan 0.000 0.413 91 V N 0.448 120.417 119.914 0.091 0.000 2.244 91 V HA -0.226 3.891 4.120 -0.005 0.000 0.244 91 V C 2.343 178.521 176.094 0.139 0.000 1.042 91 V CA 1.721 64.125 62.300 0.174 0.000 1.006 91 V CB -0.630 31.250 31.823 0.094 0.000 0.641 91 V HN 0.386 nan 8.190 nan 0.000 0.446 92 E N -0.835 119.402 120.200 0.062 0.000 2.455 92 E HA -0.218 4.128 4.350 -0.005 0.000 0.202 92 E C 1.994 178.609 176.600 0.026 0.000 1.045 92 E CA 1.264 57.690 56.400 0.043 0.000 0.872 92 E CB -0.510 29.203 29.700 0.021 0.000 0.792 92 E HN 0.727 nan 8.360 nan 0.000 0.542 93 C N -1.149 118.151 119.300 0.000 0.000 2.524 93 C HA 0.091 4.547 4.460 -0.005 0.000 0.284 93 C C 2.397 177.347 174.990 -0.066 0.000 1.346 93 C CA -0.246 58.726 59.018 -0.076 0.000 1.739 93 C CB -1.103 26.527 27.740 -0.183 0.000 2.119 93 C HN 0.315 nan 8.230 nan 0.000 0.501 94 F N 1.473 121.449 119.950 0.043 0.000 2.102 94 F HA -0.057 4.468 4.527 -0.004 0.000 0.298 94 F C 2.619 178.463 175.800 0.073 0.000 1.105 94 F CA 1.902 59.955 58.000 0.087 0.000 1.239 94 F CB -0.340 38.748 39.000 0.147 0.000 0.991 94 F HN 0.153 nan 8.300 nan 0.000 0.474 95 K N 0.378 120.930 120.400 0.253 0.000 2.074 95 K HA -0.277 4.039 4.320 -0.005 0.000 0.209 95 K C 2.002 178.664 176.600 0.105 0.000 1.048 95 K CA 1.940 58.317 56.287 0.150 0.000 0.926 95 K CB -0.272 32.290 32.500 0.103 0.000 0.713 95 K HN 0.382 nan 8.250 nan 0.000 0.444 96 Q N 0.020 119.866 119.800 0.076 0.000 2.079 96 Q HA -0.119 4.218 4.340 -0.005 0.000 0.200 96 Q C 2.007 178.034 176.000 0.044 0.000 0.974 96 Q CA 1.470 57.299 55.803 0.044 0.000 0.840 96 Q CB 0.111 28.859 28.738 0.016 0.000 0.898 96 Q HN 0.240 nan 8.270 nan 0.000 0.430 97 K N 0.181 120.613 120.400 0.054 0.000 2.057 97 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 97 K C 2.053 178.698 176.600 0.075 0.000 1.049 97 K CA 1.170 57.490 56.287 0.054 0.000 0.931 97 K CB -0.142 32.394 32.500 0.059 0.000 0.714 97 K HN 0.132 nan 8.250 nan 0.000 0.440 98 A N 1.247 124.132 122.820 0.109 0.000 1.873 98 A HA -0.157 4.160 4.320 -0.005 0.000 0.215 98 A C 2.129 179.750 177.584 0.063 0.000 1.186 98 A CA 1.282 53.375 52.037 0.093 0.000 0.616 98 A CB -0.351 18.720 19.000 0.117 0.000 0.823 98 A HN 0.107 nan 8.150 nan 0.000 0.442 99 M N -0.130 119.505 119.600 0.059 0.000 2.073 99 M HA -0.192 4.285 4.480 -0.005 0.000 0.258 99 M C 1.862 178.181 176.300 0.032 0.000 1.070 99 M CA 1.857 57.182 55.300 0.042 0.000 1.103 99 M CB -1.569 31.053 32.600 0.038 0.000 1.321 99 M HN 0.544 nan 8.290 nan 0.000 0.405 100 E N -0.824 119.394 120.200 0.029 0.000 2.338 100 E HA -0.126 4.221 4.350 -0.005 0.000 0.197 100 E C 2.006 178.618 176.600 0.021 0.000 1.007 100 E CA 0.516 56.928 56.400 0.021 0.000 0.849 100 E CB -0.082 29.628 29.700 0.016 0.000 0.774 100 E HN 0.427 nan 8.360 nan 0.000 0.506 101 M N 0.556 120.172 119.600 0.027 0.000 2.123 101 M HA -0.065 4.412 4.480 -0.005 0.000 0.263 101 M C 0.915 177.228 176.300 0.021 0.000 1.069 101 M CA 1.355 56.670 55.300 0.025 0.000 1.133 101 M CB 0.155 32.775 32.600 0.032 0.000 1.356 101 M HN -0.061 nan 8.290 nan 0.000 0.415 102 R N 0.000 120.514 120.500 0.023 0.000 2.786 102 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 102 R CA 0.000 56.111 56.100 0.019 0.000 0.921 102 R CB 0.000 30.313 30.300 0.021 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535