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 3etz_1_A DATA FIRST_RESID 4 DATA SEQUENCE AASLVGELQA LDAEYQNLAN QEEARFNEER AQADAARQAL AQNEQVYNEL DATA SEQUENCE SQRAQRLQAE ANTRFYKSQY QEAASKYEDA LKKLEAEMEQ QKAVISDFEK DATA SEQUENCE IQALRA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 A N -0.240 122.579 122.820 -0.002 0.000 1.897 5 A HA 0.128 4.449 4.320 0.002 0.000 0.215 5 A C 2.311 179.895 177.584 -0.001 0.000 1.181 5 A CA 2.557 54.594 52.037 -0.001 0.000 0.620 5 A CB -0.701 18.299 19.000 -0.001 0.000 0.821 5 A HN 1.139 nan 8.150 nan 0.000 0.443 6 S N -0.889 114.811 115.700 -0.001 0.000 2.428 6 S HA 0.030 4.502 4.470 0.002 0.000 0.230 6 S C 1.847 176.446 174.600 -0.001 0.000 1.014 6 S CA 0.812 59.012 58.200 -0.000 0.000 0.957 6 S CB -0.421 62.779 63.200 -0.000 0.000 0.784 6 S HN 0.501 nan 8.310 nan 0.000 0.499 7 L N 1.196 122.417 121.223 -0.002 0.000 2.027 7 L HA -0.044 4.297 4.340 0.002 0.000 0.206 7 L C 2.201 179.069 176.870 -0.004 0.000 1.074 7 L CA 1.427 56.265 54.840 -0.004 0.000 0.745 7 L CB -0.508 41.547 42.059 -0.005 0.000 0.898 7 L HN 0.231 nan 8.230 nan 0.000 0.433 8 V N 0.077 119.988 119.914 -0.004 0.000 2.392 8 V HA -0.231 3.890 4.120 0.002 0.000 0.249 8 V C 2.623 178.717 176.094 -0.001 0.000 1.059 8 V CA 1.831 64.129 62.300 -0.004 0.000 1.051 8 V CB -1.316 30.506 31.823 -0.003 0.000 0.658 8 V HN 0.643 nan 8.190 nan 0.000 0.455 9 G N -0.273 108.527 108.800 0.000 0.000 2.403 9 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 9 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 9 G C 1.494 176.396 174.900 0.003 0.000 1.154 9 G CA 0.906 46.008 45.100 0.002 0.000 0.784 9 G HN 0.546 nan 8.290 nan 0.000 0.538 10 E N 0.665 120.866 120.200 0.002 0.000 2.077 10 E HA -0.044 4.307 4.350 0.002 0.000 0.193 10 E C 2.439 179.040 176.600 0.001 0.000 0.989 10 E CA 0.764 57.166 56.400 0.002 0.000 0.800 10 E CB -0.480 29.220 29.700 0.000 0.000 0.746 10 E HN 0.422 nan 8.360 nan 0.000 0.452 11 L N 0.149 121.370 121.223 -0.003 0.000 2.141 11 L HA -0.176 4.165 4.340 0.002 0.000 0.209 11 L C 2.668 179.537 176.870 -0.002 0.000 1.094 11 L CA 1.387 56.222 54.840 -0.008 0.000 0.763 11 L CB -0.451 41.599 42.059 -0.015 0.000 0.908 11 L HN 0.247 nan 8.230 nan 0.000 0.437 12 Q N -0.247 119.555 119.800 0.003 0.000 2.119 12 Q HA -0.145 4.197 4.340 0.002 0.000 0.201 12 Q C 2.471 178.482 176.000 0.018 0.000 0.972 12 Q CA 1.466 57.275 55.803 0.010 0.000 0.847 12 Q CB -0.199 28.544 28.738 0.009 0.000 0.903 12 Q HN 0.552 nan 8.270 nan 0.000 0.433 13 A N 0.895 123.725 122.820 0.016 0.000 1.898 13 A HA -0.123 4.198 4.320 0.002 0.000 0.216 13 A C 2.060 179.663 177.584 0.032 0.000 1.181 13 A CA 0.909 52.959 52.037 0.022 0.000 0.620 13 A CB -0.599 18.411 19.000 0.017 0.000 0.819 13 A HN 0.267 nan 8.150 nan 0.000 0.442 14 L N -0.626 120.614 121.223 0.027 0.000 2.083 14 L HA -0.210 4.131 4.340 0.002 0.000 0.209 14 L C 2.368 179.279 176.870 0.068 0.000 1.083 14 L CA 1.806 56.669 54.840 0.037 0.000 0.752 14 L CB -0.517 41.549 42.059 0.012 0.000 0.899 14 L HN 0.461 nan 8.230 nan 0.000 0.433 15 D N -0.120 120.310 120.400 0.051 0.000 2.144 15 D HA -0.168 4.474 4.640 0.002 0.000 0.199 15 D C 2.142 178.523 176.300 0.134 0.000 0.984 15 D CA 1.276 55.329 54.000 0.088 0.000 0.834 15 D CB 0.177 41.005 40.800 0.046 0.000 0.955 15 D HN 0.254 nan 8.370 nan 0.000 0.465 16 A N 0.340 123.209 122.820 0.082 0.000 1.930 16 A HA -0.154 4.168 4.320 0.002 0.000 0.217 16 A C 2.075 179.699 177.584 0.067 0.000 1.175 16 A CA 1.438 53.514 52.037 0.065 0.000 0.627 16 A CB -0.547 18.477 19.000 0.040 0.000 0.815 16 A HN 0.312 nan 8.150 nan 0.000 0.443 17 E N -1.549 118.696 120.200 0.076 0.000 2.072 17 E HA -0.208 4.143 4.350 0.002 0.000 0.191 17 E C 1.891 178.544 176.600 0.087 0.000 0.985 17 E CA 1.467 57.907 56.400 0.067 0.000 0.801 17 E CB -0.353 29.386 29.700 0.065 0.000 0.750 17 E HN 0.831 nan 8.360 nan 0.000 0.452 18 Y N 2.052 122.353 120.300 0.002 0.000 2.145 18 Y HA -0.243 4.308 4.550 0.002 0.000 0.286 18 Y C 2.359 178.261 175.900 0.002 0.000 1.145 18 Y CA 1.541 59.642 58.100 0.002 0.000 1.148 18 Y CB 0.064 38.524 38.460 -0.000 0.000 0.981 18 Y HN -0.072 nan 8.280 nan 0.000 0.507 19 Q N 0.613 120.402 119.800 -0.017 0.000 2.124 19 Q HA -0.236 4.106 4.340 0.002 0.000 0.202 19 Q C 2.055 177.972 176.000 -0.137 0.000 0.977 19 Q CA 1.673 57.401 55.803 -0.124 0.000 0.850 19 Q CB -0.869 27.882 28.738 0.022 0.000 0.901 19 Q HN 0.679 nan 8.270 nan 0.000 0.429 20 N N 0.506 119.164 118.700 -0.070 0.000 2.106 20 N HA -0.149 4.592 4.740 0.002 0.000 0.188 20 N C 1.925 177.387 175.510 -0.081 0.000 1.029 20 N CA 0.694 53.711 53.050 -0.055 0.000 0.848 20 N CB 0.069 38.544 38.487 -0.020 0.000 1.007 20 N HN 0.134 nan 8.380 nan 0.000 0.423 21 L N 1.732 122.896 121.223 -0.098 0.000 2.042 21 L HA -0.084 4.257 4.340 0.002 0.000 0.210 21 L C 2.417 179.201 176.870 -0.143 0.000 1.076 21 L CA 2.005 56.787 54.840 -0.096 0.000 0.749 21 L CB -0.997 41.016 42.059 -0.077 0.000 0.893 21 L HN 0.214 nan 8.230 nan 0.000 0.432 22 A N -0.533 122.125 122.820 -0.269 0.000 1.902 22 A HA -0.223 4.099 4.320 0.002 0.000 0.217 22 A C 2.097 179.597 177.584 -0.140 0.000 1.181 22 A CA 1.894 53.771 52.037 -0.266 0.000 0.623 22 A CB -0.786 17.947 19.000 -0.444 0.000 0.818 22 A HN 0.612 nan 8.150 nan 0.000 0.443 23 N N -0.302 118.330 118.700 -0.114 0.000 2.188 23 N HA -0.111 4.630 4.740 0.002 0.000 0.184 23 N C 1.846 177.338 175.510 -0.029 0.000 1.018 23 N CA 1.284 54.299 53.050 -0.058 0.000 0.858 23 N CB -0.304 38.157 38.487 -0.045 0.000 0.989 23 N HN 0.460 nan 8.380 nan 0.000 0.426 24 Q N 0.661 120.442 119.800 -0.032 0.000 2.083 24 Q HA -0.092 4.249 4.340 0.002 0.000 0.198 24 Q C 1.874 177.880 176.000 0.009 0.000 0.969 24 Q CA 0.906 56.704 55.803 -0.009 0.000 0.838 24 Q CB -0.386 28.345 28.738 -0.011 0.000 0.900 24 Q HN 0.416 nan 8.270 nan 0.000 0.436 25 E N 1.476 121.673 120.200 -0.004 0.000 2.077 25 E HA -0.203 4.148 4.350 0.002 0.000 0.193 25 E C 1.844 178.482 176.600 0.064 0.000 0.989 25 E CA 1.576 57.989 56.400 0.023 0.000 0.800 25 E CB -0.060 29.636 29.700 -0.008 0.000 0.746 25 E HN 0.442 nan 8.360 nan 0.000 0.452 26 E N -0.392 119.828 120.200 0.034 0.000 2.051 26 E HA -0.205 4.146 4.350 0.002 0.000 0.192 26 E C 1.956 178.634 176.600 0.130 0.000 0.991 26 E CA 1.141 57.583 56.400 0.068 0.000 0.799 26 E CB -0.291 29.417 29.700 0.013 0.000 0.748 26 E HN 0.325 nan 8.360 nan 0.000 0.449 27 A N 1.614 124.480 122.820 0.075 0.000 1.933 27 A HA -0.161 4.161 4.320 0.002 0.000 0.218 27 A C 2.264 179.893 177.584 0.076 0.000 1.175 27 A CA 1.185 53.261 52.037 0.065 0.000 0.628 27 A CB -0.515 18.503 19.000 0.031 0.000 0.814 27 A HN 0.112 nan 8.150 nan 0.000 0.444 28 R N -1.154 119.398 120.500 0.086 0.000 2.073 28 R HA -0.131 4.210 4.340 0.002 0.000 0.234 28 R C 1.915 178.288 176.300 0.122 0.000 1.134 28 R CA 1.830 57.979 56.100 0.082 0.000 0.952 28 R CB -0.992 29.358 30.300 0.084 0.000 0.850 28 R HN 0.582 nan 8.270 nan 0.000 0.433 29 F N 1.646 121.629 119.950 0.055 0.000 2.134 29 F HA -0.181 4.348 4.527 0.003 0.000 0.299 29 F C 1.750 177.614 175.800 0.107 0.000 1.097 29 F CA 1.961 60.029 58.000 0.112 0.000 1.264 29 F CB -0.375 38.686 39.000 0.101 0.000 1.001 29 F HN 0.141 nan 8.300 nan 0.000 0.479 30 N N -0.312 118.486 118.700 0.163 0.000 2.166 30 N HA -0.230 4.512 4.740 0.002 0.000 0.186 30 N C 1.708 177.144 175.510 -0.122 0.000 1.019 30 N CA 1.058 54.122 53.050 0.023 0.000 0.856 30 N CB -0.236 38.304 38.487 0.087 0.000 0.993 30 N HN 0.305 nan 8.380 nan 0.000 0.426 31 E N 1.795 121.947 120.200 -0.080 0.000 2.072 31 E HA -0.168 4.184 4.350 0.002 0.000 0.191 31 E C 1.418 177.909 176.600 -0.182 0.000 0.985 31 E CA 1.351 57.690 56.400 -0.102 0.000 0.801 31 E CB -0.004 29.667 29.700 -0.048 0.000 0.750 31 E HN 0.341 nan 8.360 nan 0.000 0.452 32 E N -0.010 120.067 120.200 -0.205 0.000 2.153 32 E HA -0.187 4.165 4.350 0.002 0.000 0.194 32 E C 2.167 178.383 176.600 -0.641 0.000 0.988 32 E CA 1.028 57.275 56.400 -0.255 0.000 0.811 32 E CB -0.168 29.492 29.700 -0.068 0.000 0.746 32 E HN 0.198 nan 8.360 nan 0.000 0.466 33 R N 0.868 120.847 120.500 -0.868 0.000 2.075 33 R HA -0.068 4.273 4.340 0.002 0.000 0.232 33 R C 2.227 178.134 176.300 -0.656 0.000 1.126 33 R CA 1.262 56.625 56.100 -1.228 0.000 0.963 33 R CB -0.184 29.637 30.300 -0.798 0.000 0.858 33 R HN 0.138 nan 8.270 nan 0.000 0.435 34 A N 0.725 123.313 122.820 -0.387 0.000 1.972 34 A HA -0.172 4.150 4.320 0.002 0.000 0.219 34 A C 2.006 179.455 177.584 -0.226 0.000 1.169 34 A CA 1.292 53.184 52.037 -0.243 0.000 0.635 34 A CB -0.336 18.570 19.000 -0.156 0.000 0.810 34 A HN 0.519 nan 8.150 nan 0.000 0.446 35 Q N -0.773 118.877 119.800 -0.249 0.000 2.123 35 Q HA -0.012 4.329 4.340 0.002 0.000 0.199 35 Q C 2.380 178.263 176.000 -0.196 0.000 0.966 35 Q CA 1.222 56.914 55.803 -0.184 0.000 0.845 35 Q CB -0.308 28.340 28.738 -0.150 0.000 0.907 35 Q HN 0.683 nan 8.270 nan 0.000 0.439 36 A N 1.185 123.817 122.820 -0.312 0.000 1.929 36 A HA -0.180 4.141 4.320 0.002 0.000 0.216 36 A C 1.538 179.007 177.584 -0.191 0.000 1.176 36 A CA 1.474 53.359 52.037 -0.253 0.000 0.628 36 A CB -0.267 18.493 19.000 -0.399 0.000 0.816 36 A HN 0.202 nan 8.150 nan 0.000 0.444 37 D N 0.377 120.638 120.400 -0.233 0.000 2.117 37 D HA -0.075 4.566 4.640 0.002 0.000 0.197 37 D C 2.227 178.467 176.300 -0.100 0.000 0.987 37 D CA 1.553 55.465 54.000 -0.146 0.000 0.829 37 D CB -0.416 40.297 40.800 -0.145 0.000 0.961 37 D HN 0.413 nan 8.370 nan 0.000 0.460 38 A N 1.137 123.894 122.820 -0.105 0.000 1.877 38 A HA -0.037 4.285 4.320 0.002 0.000 0.216 38 A C 2.343 179.892 177.584 -0.059 0.000 1.186 38 A CA 2.262 54.255 52.037 -0.073 0.000 0.620 38 A CB -0.813 18.143 19.000 -0.072 0.000 0.822 38 A HN 0.229 nan 8.150 nan 0.000 0.443 39 A N -0.242 122.539 122.820 -0.065 0.000 1.940 39 A HA -0.205 4.116 4.320 0.002 0.000 0.219 39 A C 2.234 179.795 177.584 -0.037 0.000 1.176 39 A CA 1.677 53.686 52.037 -0.047 0.000 0.631 39 A CB -0.500 18.472 19.000 -0.047 0.000 0.814 39 A HN 0.565 nan 8.150 nan 0.000 0.446 40 R N -1.067 119.408 120.500 -0.041 0.000 2.083 40 R HA -0.194 4.147 4.340 0.002 0.000 0.237 40 R C 2.576 178.863 176.300 -0.023 0.000 1.137 40 R CA 1.806 57.890 56.100 -0.028 0.000 0.951 40 R CB -0.343 29.941 30.300 -0.027 0.000 0.851 40 R HN 0.771 nan 8.270 nan 0.000 0.434 41 Q N 0.039 119.823 119.800 -0.027 0.000 2.050 41 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 41 Q C 2.072 178.063 176.000 -0.015 0.000 0.980 41 Q CA 1.749 57.539 55.803 -0.020 0.000 0.840 41 Q CB -0.074 28.649 28.738 -0.024 0.000 0.898 41 Q HN 0.392 nan 8.270 nan 0.000 0.424 42 A N 0.506 123.315 122.820 -0.019 0.000 1.902 42 A HA -0.172 4.149 4.320 0.002 0.000 0.217 42 A C 1.961 179.539 177.584 -0.010 0.000 1.181 42 A CA 1.274 53.303 52.037 -0.013 0.000 0.623 42 A CB -0.736 18.254 19.000 -0.017 0.000 0.818 42 A HN 0.482 nan 8.150 nan 0.000 0.443 43 L N -0.091 121.122 121.223 -0.016 0.000 2.017 43 L HA -0.077 4.264 4.340 0.002 0.000 0.208 43 L C 2.629 179.492 176.870 -0.010 0.000 1.073 43 L CA 2.309 57.139 54.840 -0.017 0.000 0.745 43 L CB -0.871 41.174 42.059 -0.022 0.000 0.894 43 L HN 0.331 nan 8.230 nan 0.000 0.432 44 A N -0.970 121.846 122.820 -0.007 0.000 1.902 44 A HA -0.299 4.022 4.320 0.002 0.000 0.217 44 A C 2.337 179.926 177.584 0.008 0.000 1.181 44 A CA 1.884 53.921 52.037 -0.000 0.000 0.623 44 A CB -0.737 18.263 19.000 -0.001 0.000 0.818 44 A HN 0.690 nan 8.150 nan 0.000 0.443 45 Q N -0.163 119.641 119.800 0.007 0.000 2.119 45 Q HA -0.162 4.179 4.340 0.002 0.000 0.201 45 Q C 1.835 177.851 176.000 0.026 0.000 0.972 45 Q CA 1.758 57.570 55.803 0.014 0.000 0.847 45 Q CB -0.267 28.477 28.738 0.010 0.000 0.903 45 Q HN 0.821 nan 8.270 nan 0.000 0.433 46 N N -0.240 118.474 118.700 0.024 0.000 2.120 46 N HA -0.162 4.580 4.740 0.002 0.000 0.188 46 N C 1.512 177.062 175.510 0.066 0.000 1.024 46 N CA 1.213 54.288 53.050 0.041 0.000 0.852 46 N CB 0.039 38.537 38.487 0.019 0.000 1.003 46 N HN 0.319 nan 8.380 nan 0.000 0.424 47 E N 0.567 120.790 120.200 0.038 0.000 2.085 47 E HA -0.275 4.077 4.350 0.002 0.000 0.194 47 E C 1.932 178.592 176.600 0.101 0.000 0.994 47 E CA 0.958 57.392 56.400 0.056 0.000 0.801 47 E CB -0.030 29.681 29.700 0.017 0.000 0.743 47 E HN 0.267 nan 8.360 nan 0.000 0.453 48 Q N 0.859 120.699 119.800 0.066 0.000 2.020 48 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 48 Q C 2.156 178.193 176.000 0.063 0.000 0.982 48 Q CA 1.427 57.262 55.803 0.054 0.000 0.838 48 Q CB -0.328 28.430 28.738 0.033 0.000 0.899 48 Q HN 0.122 nan 8.270 nan 0.000 0.423 49 V N 0.242 120.199 119.914 0.072 0.000 2.343 49 V HA -0.261 3.860 4.120 0.002 0.000 0.247 49 V C 2.041 178.188 176.094 0.089 0.000 1.051 49 V CA 2.088 64.429 62.300 0.069 0.000 1.036 49 V CB -0.818 31.050 31.823 0.075 0.000 0.654 49 V HN 0.498 nan 8.190 nan 0.000 0.451 50 Y N 1.666 121.969 120.300 0.004 0.000 2.181 50 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 50 Y C 2.538 178.432 175.900 -0.010 0.000 1.146 50 Y CA 2.099 60.201 58.100 0.003 0.000 1.164 50 Y CB -0.198 38.265 38.460 0.006 0.000 0.982 50 Y HN 0.309 nan 8.280 nan 0.000 0.515 51 N N 0.556 119.332 118.700 0.126 0.000 2.084 51 N HA -0.170 4.572 4.740 0.002 0.000 0.190 51 N C 1.699 177.165 175.510 -0.074 0.000 1.030 51 N CA 1.883 54.949 53.050 0.026 0.000 0.849 51 N CB -0.474 38.056 38.487 0.071 0.000 1.012 51 N HN 0.544 nan 8.380 nan 0.000 0.423 52 E N 0.013 120.183 120.200 -0.051 0.000 2.077 52 E HA -0.112 4.239 4.350 0.002 0.000 0.193 52 E C 1.546 178.056 176.600 -0.151 0.000 0.989 52 E CA 0.659 57.013 56.400 -0.077 0.000 0.800 52 E CB -0.009 29.664 29.700 -0.045 0.000 0.746 52 E HN 0.092 nan 8.360 nan 0.000 0.452 53 L N 0.488 121.602 121.223 -0.182 0.000 2.156 53 L HA -0.066 4.275 4.340 0.002 0.000 0.208 53 L C 2.221 178.872 176.870 -0.365 0.000 1.095 53 L CA 1.413 56.075 54.840 -0.296 0.000 0.770 53 L CB -0.536 41.415 42.059 -0.180 0.000 0.914 53 L HN -0.029 nan 8.230 nan 0.000 0.439 54 S N -1.079 114.399 115.700 -0.370 0.000 2.383 54 S HA -0.228 4.243 4.470 0.002 0.000 0.227 54 S C 1.860 176.321 174.600 -0.231 0.000 1.026 54 S CA 1.041 59.024 58.200 -0.361 0.000 0.981 54 S CB -0.127 62.796 63.200 -0.462 0.000 0.818 54 S HN 0.504 nan 8.310 nan 0.000 0.472 55 Q N 1.178 120.863 119.800 -0.190 0.000 2.084 55 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 55 Q C 2.363 178.274 176.000 -0.149 0.000 0.978 55 Q CA 1.166 56.891 55.803 -0.131 0.000 0.844 55 Q CB -0.093 28.587 28.738 -0.097 0.000 0.898 55 Q HN 0.429 nan 8.270 nan 0.000 0.426 56 R N -0.280 120.086 120.500 -0.222 0.000 2.073 56 R HA -0.155 4.187 4.340 0.002 0.000 0.234 56 R C 2.148 178.290 176.300 -0.263 0.000 1.134 56 R CA 1.422 57.362 56.100 -0.266 0.000 0.952 56 R CB -0.365 29.675 30.300 -0.433 0.000 0.850 56 R HN 0.316 nan 8.270 nan 0.000 0.433 57 A N 0.640 123.267 122.820 -0.322 0.000 1.902 57 A HA -0.201 4.121 4.320 0.002 0.000 0.217 57 A C 2.064 179.607 177.584 -0.068 0.000 1.181 57 A CA 1.441 53.376 52.037 -0.170 0.000 0.623 57 A CB -0.447 18.482 19.000 -0.118 0.000 0.818 57 A HN 0.513 nan 8.150 nan 0.000 0.443 58 Q N -1.083 118.668 119.800 -0.082 0.000 2.084 58 Q HA -0.176 4.166 4.340 0.002 0.000 0.202 58 Q C 2.376 178.368 176.000 -0.013 0.000 0.978 58 Q CA 1.618 57.397 55.803 -0.039 0.000 0.844 58 Q CB -0.180 28.529 28.738 -0.049 0.000 0.898 58 Q HN 0.708 nan 8.270 nan 0.000 0.426 59 R N 0.725 121.213 120.500 -0.021 0.000 2.075 59 R HA -0.119 4.223 4.340 0.002 0.000 0.232 59 R C 2.164 178.504 176.300 0.068 0.000 1.126 59 R CA 0.937 57.045 56.100 0.014 0.000 0.963 59 R CB -0.181 30.122 30.300 0.005 0.000 0.858 59 R HN 0.212 nan 8.270 nan 0.000 0.435 60 L N 0.604 121.874 121.223 0.079 0.000 2.042 60 L HA -0.237 4.104 4.340 0.002 0.000 0.210 60 L C 2.750 179.728 176.870 0.179 0.000 1.076 60 L CA 1.545 56.499 54.840 0.190 0.000 0.749 60 L CB -0.505 41.623 42.059 0.115 0.000 0.893 60 L HN 0.292 nan 8.230 nan 0.000 0.432 61 Q N 0.091 119.948 119.800 0.094 0.000 2.050 61 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 61 Q C 2.199 178.231 176.000 0.053 0.000 0.980 61 Q CA 2.113 57.960 55.803 0.072 0.000 0.840 61 Q CB -0.304 28.460 28.738 0.043 0.000 0.898 61 Q HN 0.437 nan 8.270 nan 0.000 0.424 62 A N 0.160 123.002 122.820 0.038 0.000 1.969 62 A HA -0.170 4.151 4.320 0.002 0.000 0.218 62 A C 1.819 179.409 177.584 0.009 0.000 1.169 62 A CA 1.623 53.671 52.037 0.019 0.000 0.635 62 A CB -0.436 18.571 19.000 0.011 0.000 0.810 62 A HN 0.539 nan 8.150 nan 0.000 0.445 63 E N -0.355 119.857 120.200 0.020 0.000 2.230 63 E HA 0.108 4.459 4.350 0.002 0.000 0.192 63 E C 2.237 178.772 176.600 -0.109 0.000 0.987 63 E CA 0.433 56.810 56.400 -0.038 0.000 0.841 63 E CB -0.231 29.451 29.700 -0.031 0.000 0.783 63 E HN 0.588 nan 8.360 nan 0.000 0.481 64 A N 2.524 125.327 122.820 -0.028 0.000 1.896 64 A HA -0.312 4.009 4.320 0.002 0.000 0.220 64 A C 1.870 179.406 177.584 -0.080 0.000 1.206 64 A CA 1.985 54.002 52.037 -0.033 0.000 0.647 64 A CB -0.691 18.363 19.000 0.090 0.000 0.828 64 A HN 0.176 nan 8.150 nan 0.000 0.455 65 N N -0.425 118.245 118.700 -0.050 0.000 2.272 65 N HA -0.096 4.645 4.740 0.002 0.000 0.185 65 N C 1.301 176.766 175.510 -0.075 0.000 1.014 65 N CA 1.790 54.808 53.050 -0.052 0.000 0.870 65 N CB -0.521 37.947 38.487 -0.033 0.000 0.975 65 N HN 0.737 nan 8.380 nan 0.000 0.433 66 T N -2.155 112.342 114.554 -0.096 0.000 3.243 66 T HA 0.328 4.679 4.350 0.002 0.000 0.264 66 T C 0.443 175.062 174.700 -0.134 0.000 1.000 66 T CA -0.540 61.503 62.100 -0.094 0.000 0.901 66 T CB 0.454 69.280 68.868 -0.070 0.000 1.083 66 T HN -0.211 nan 8.240 nan 0.000 0.559 67 R N 0.115 120.494 120.500 -0.202 0.000 2.732 67 R HA 0.500 4.842 4.340 0.002 0.000 0.278 67 R C 0.306 176.532 176.300 -0.124 0.000 0.976 67 R CA -1.708 54.239 56.100 -0.256 0.000 0.963 67 R CB 0.728 30.619 30.300 -0.680 0.000 1.150 67 R HN 0.194 nan 8.270 nan 0.000 0.478 68 F N 1.304 121.133 119.950 -0.201 0.000 2.146 68 F HA -0.103 4.426 4.527 0.004 0.000 0.298 68 F C 0.478 176.102 175.800 -0.293 0.000 1.096 68 F CA 1.442 59.275 58.000 -0.279 0.000 1.275 68 F CB 0.093 38.847 39.000 -0.411 0.000 1.008 68 F HN 0.424 nan 8.300 nan 0.000 0.480 69 Y N 1.723 122.091 120.300 0.113 0.000 2.903 69 Y HA 0.179 4.730 4.550 0.002 0.000 0.387 69 Y C 1.654 177.638 175.900 0.140 0.000 1.189 69 Y CA -0.504 57.660 58.100 0.108 0.000 1.856 69 Y CB -0.760 37.879 38.460 0.299 0.000 1.917 69 Y HN 0.089 nan 8.280 nan 0.000 0.448 70 K N 0.034 120.464 120.400 0.050 0.000 2.059 70 K HA -0.269 4.052 4.320 0.002 0.000 0.212 70 K C 2.495 179.172 176.600 0.128 0.000 1.050 70 K CA 1.973 58.288 56.287 0.047 0.000 0.927 70 K CB -0.123 32.344 32.500 -0.056 0.000 0.714 70 K HN 0.413 nan 8.250 nan 0.000 0.447 71 S N 0.134 115.890 115.700 0.093 0.000 2.370 71 S HA -0.197 4.275 4.470 0.002 0.000 0.226 71 S C 1.946 176.611 174.600 0.109 0.000 1.033 71 S CA 1.601 59.850 58.200 0.081 0.000 1.011 71 S CB -0.169 63.062 63.200 0.051 0.000 0.852 71 S HN 0.473 nan 8.310 nan 0.000 0.457 72 Q N -1.324 118.572 119.800 0.160 0.000 2.172 72 Q HA -0.020 4.321 4.340 0.002 0.000 0.200 72 Q C 1.782 177.831 176.000 0.083 0.000 0.964 72 Q CA 1.380 57.241 55.803 0.097 0.000 0.855 72 Q CB -0.212 28.566 28.738 0.067 0.000 0.918 72 Q HN 0.658 nan 8.270 nan 0.000 0.444 73 Y N 1.248 121.591 120.300 0.071 0.000 2.242 73 Y HA -0.208 4.343 4.550 0.002 0.000 0.291 73 Y C 2.253 178.184 175.900 0.052 0.000 1.137 73 Y CA 1.317 59.456 58.100 0.067 0.000 1.181 73 Y CB 0.029 38.529 38.460 0.068 0.000 0.989 73 Y HN 0.141 nan 8.280 nan 0.000 0.527 74 Q N -0.332 119.579 119.800 0.185 0.000 2.079 74 Q HA -0.238 4.103 4.340 0.002 0.000 0.200 74 Q C 2.165 178.206 176.000 0.068 0.000 0.974 74 Q CA 1.678 57.545 55.803 0.108 0.000 0.840 74 Q CB -0.206 28.579 28.738 0.078 0.000 0.898 74 Q HN 0.562 nan 8.270 nan 0.000 0.430 75 E N 0.529 120.759 120.200 0.049 0.000 2.072 75 E HA -0.180 4.172 4.350 0.002 0.000 0.191 75 E C 1.918 178.518 176.600 -0.000 0.000 0.985 75 E CA 0.909 57.318 56.400 0.016 0.000 0.801 75 E CB -0.038 29.663 29.700 0.001 0.000 0.750 75 E HN 0.332 nan 8.360 nan 0.000 0.452 76 A N 1.128 123.946 122.820 -0.004 0.000 1.902 76 A HA -0.082 4.240 4.320 0.002 0.000 0.217 76 A C 2.375 180.024 177.584 0.108 0.000 1.181 76 A CA 1.706 53.741 52.037 -0.003 0.000 0.623 76 A CB -0.716 18.262 19.000 -0.037 0.000 0.818 76 A HN 0.412 nan 8.150 nan 0.000 0.443 77 A N -0.876 122.011 122.820 0.112 0.000 1.898 77 A HA -0.090 4.232 4.320 0.002 0.000 0.216 77 A C 2.486 180.135 177.584 0.108 0.000 1.181 77 A CA 2.118 54.234 52.037 0.132 0.000 0.620 77 A CB -0.925 18.133 19.000 0.098 0.000 0.819 77 A HN 0.560 nan 8.150 nan 0.000 0.442 78 S N -0.590 115.148 115.700 0.064 0.000 2.383 78 S HA -0.143 4.328 4.470 0.002 0.000 0.227 78 S C 1.995 176.609 174.600 0.023 0.000 1.026 78 S CA 1.661 59.885 58.200 0.040 0.000 0.981 78 S CB -0.283 62.931 63.200 0.024 0.000 0.818 78 S HN 0.592 nan 8.310 nan 0.000 0.472 79 K N -0.798 119.595 120.400 -0.012 0.000 2.155 79 K HA -0.025 4.297 4.320 0.002 0.000 0.203 79 K C 1.796 178.345 176.600 -0.085 0.000 1.052 79 K CA 1.088 57.329 56.287 -0.076 0.000 0.948 79 K CB -0.266 32.144 32.500 -0.150 0.000 0.728 79 K HN 0.419 nan 8.250 nan 0.000 0.448 80 Y N 1.737 122.020 120.300 -0.028 0.000 2.242 80 Y HA -0.164 4.387 4.550 0.002 0.000 0.291 80 Y C 2.399 178.280 175.900 -0.031 0.000 1.137 80 Y CA 1.191 59.270 58.100 -0.035 0.000 1.181 80 Y CB -0.121 38.310 38.460 -0.049 0.000 0.989 80 Y HN 0.160 nan 8.280 nan 0.000 0.527 81 E N 0.007 120.287 120.200 0.134 0.000 2.110 81 E HA -0.213 4.138 4.350 0.002 0.000 0.193 81 E C 1.399 178.037 176.600 0.064 0.000 0.988 81 E CA 1.438 57.884 56.400 0.076 0.000 0.804 81 E CB 0.025 29.758 29.700 0.054 0.000 0.745 81 E HN 0.420 nan 8.360 nan 0.000 0.458 82 D N 0.223 120.649 120.400 0.044 0.000 2.097 82 D HA -0.139 4.503 4.640 0.002 0.000 0.195 82 D C 1.825 178.149 176.300 0.039 0.000 0.989 82 D CA 1.364 55.382 54.000 0.030 0.000 0.827 82 D CB -0.320 40.483 40.800 0.005 0.000 0.966 82 D HN 0.281 nan 8.370 nan 0.000 0.456 83 A N 0.722 123.564 122.820 0.036 0.000 1.930 83 A HA -0.092 4.229 4.320 0.002 0.000 0.217 83 A C 2.393 180.037 177.584 0.099 0.000 1.175 83 A CA 0.772 52.839 52.037 0.049 0.000 0.627 83 A CB -0.720 18.295 19.000 0.026 0.000 0.815 83 A HN 0.193 nan 8.150 nan 0.000 0.443 84 L N -0.888 120.406 121.223 0.118 0.000 2.141 84 L HA -0.176 4.165 4.340 0.002 0.000 0.209 84 L C 2.492 179.493 176.870 0.218 0.000 1.094 84 L CA 1.464 56.402 54.840 0.164 0.000 0.763 84 L CB -0.367 41.718 42.059 0.044 0.000 0.908 84 L HN 0.350 nan 8.230 nan 0.000 0.437 85 K N 0.117 120.599 120.400 0.136 0.000 2.097 85 K HA -0.149 4.172 4.320 0.002 0.000 0.205 85 K C 2.114 178.764 176.600 0.083 0.000 1.050 85 K CA 1.130 57.482 56.287 0.108 0.000 0.938 85 K CB 0.026 32.568 32.500 0.070 0.000 0.718 85 K HN 0.255 nan 8.250 nan 0.000 0.442 86 K N 0.531 120.975 120.400 0.073 0.000 2.062 86 K HA -0.107 4.215 4.320 0.002 0.000 0.205 86 K C 2.009 178.644 176.600 0.060 0.000 1.051 86 K CA 0.750 57.068 56.287 0.052 0.000 0.941 86 K CB -0.101 32.423 32.500 0.040 0.000 0.719 86 K HN 0.005 nan 8.250 nan 0.000 0.440 87 L N 1.918 123.202 121.223 0.101 0.000 2.141 87 L HA -0.136 4.205 4.340 0.002 0.000 0.209 87 L C 2.134 179.035 176.870 0.050 0.000 1.094 87 L CA 1.730 56.635 54.840 0.108 0.000 0.763 87 L CB -0.307 41.874 42.059 0.205 0.000 0.908 87 L HN 0.163 nan 8.230 nan 0.000 0.437 88 E N -0.722 119.511 120.200 0.054 0.000 2.106 88 E HA -0.186 4.165 4.350 0.002 0.000 0.192 88 E C 2.105 178.675 176.600 -0.049 0.000 0.984 88 E CA 1.029 57.388 56.400 -0.069 0.000 0.806 88 E CB -0.114 29.583 29.700 -0.005 0.000 0.750 88 E HN 0.591 nan 8.360 nan 0.000 0.458 89 A N 1.028 123.844 122.820 -0.007 0.000 1.930 89 A HA -0.216 4.105 4.320 0.002 0.000 0.217 89 A C 2.063 179.638 177.584 -0.015 0.000 1.175 89 A CA 1.571 53.603 52.037 -0.009 0.000 0.627 89 A CB -0.555 18.448 19.000 0.005 0.000 0.815 89 A HN 0.442 nan 8.150 nan 0.000 0.443 90 E N -0.385 119.810 120.200 -0.008 0.000 2.051 90 E HA -0.216 4.135 4.350 0.002 0.000 0.192 90 E C 2.026 178.611 176.600 -0.026 0.000 0.991 90 E CA 1.580 57.974 56.400 -0.010 0.000 0.799 90 E CB -0.231 29.470 29.700 0.002 0.000 0.748 90 E HN 0.649 nan 8.360 nan 0.000 0.449 91 M N 0.325 119.898 119.600 -0.046 0.000 2.159 91 M HA -0.153 4.329 4.480 0.002 0.000 0.263 91 M C 2.373 178.636 176.300 -0.060 0.000 1.063 91 M CA 1.489 56.749 55.300 -0.066 0.000 1.110 91 M CB -0.223 32.303 32.600 -0.123 0.000 1.374 91 M HN 0.175 nan 8.290 nan 0.000 0.411 92 E N 0.171 120.336 120.200 -0.058 0.000 2.077 92 E HA -0.224 4.128 4.350 0.002 0.000 0.193 92 E C 2.115 178.699 176.600 -0.027 0.000 0.989 92 E CA 1.101 57.475 56.400 -0.044 0.000 0.800 92 E CB 0.192 29.870 29.700 -0.037 0.000 0.746 92 E HN 0.407 nan 8.360 nan 0.000 0.452 93 Q N 0.265 120.051 119.800 -0.023 0.000 2.119 93 Q HA -0.160 4.182 4.340 0.002 0.000 0.201 93 Q C 2.087 178.078 176.000 -0.016 0.000 0.972 93 Q CA 1.293 57.087 55.803 -0.015 0.000 0.847 93 Q CB -0.155 28.575 28.738 -0.013 0.000 0.903 93 Q HN 0.465 nan 8.270 nan 0.000 0.433 94 Q N 0.365 120.153 119.800 -0.021 0.000 2.084 94 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 94 Q C 1.996 177.986 176.000 -0.017 0.000 0.978 94 Q CA 1.135 56.925 55.803 -0.021 0.000 0.844 94 Q CB 0.012 28.734 28.738 -0.025 0.000 0.898 94 Q HN 0.268 nan 8.270 nan 0.000 0.426 95 K N 0.162 120.551 120.400 -0.020 0.000 2.148 95 K HA -0.075 4.246 4.320 0.002 0.000 0.204 95 K C 2.054 178.653 176.600 -0.001 0.000 1.050 95 K CA 0.987 57.266 56.287 -0.013 0.000 0.942 95 K CB -0.098 32.390 32.500 -0.021 0.000 0.724 95 K HN 0.134 nan 8.250 nan 0.000 0.446 96 A N 0.979 123.797 122.820 -0.003 0.000 1.933 96 A HA -0.109 4.213 4.320 0.002 0.000 0.218 96 A C 2.323 179.916 177.584 0.015 0.000 1.175 96 A CA 1.242 53.281 52.037 0.004 0.000 0.628 96 A CB -0.507 18.493 19.000 -0.000 0.000 0.814 96 A HN 0.061 nan 8.150 nan 0.000 0.444 97 V N 0.122 120.042 119.914 0.011 0.000 2.307 97 V HA -0.244 3.877 4.120 0.002 0.000 0.245 97 V C 2.411 178.533 176.094 0.047 0.000 1.045 97 V CA 2.007 64.317 62.300 0.018 0.000 1.024 97 V CB -0.603 31.215 31.823 -0.009 0.000 0.651 97 V HN 0.579 nan 8.190 nan 0.000 0.449 98 I N -0.159 120.433 120.570 0.037 0.000 2.179 98 I HA -0.230 3.942 4.170 0.002 0.000 0.242 98 I C 2.729 178.904 176.117 0.098 0.000 1.088 98 I CA 1.789 63.130 61.300 0.069 0.000 1.357 98 I CB -0.497 37.524 38.000 0.035 0.000 1.051 98 I HN 0.323 nan 8.210 nan 0.000 0.409 99 S N 0.724 116.457 115.700 0.055 0.000 2.359 99 S HA -0.235 4.237 4.470 0.002 0.000 0.224 99 S C 1.769 176.393 174.600 0.041 0.000 1.035 99 S CA 1.953 60.176 58.200 0.039 0.000 1.018 99 S CB -0.327 62.885 63.200 0.019 0.000 0.876 99 S HN 0.365 nan 8.310 nan 0.000 0.448 100 D N 0.214 120.644 120.400 0.051 0.000 2.123 100 D HA -0.079 4.562 4.640 0.002 0.000 0.196 100 D C 1.538 177.875 176.300 0.062 0.000 0.992 100 D CA 0.976 55.004 54.000 0.047 0.000 0.833 100 D CB -0.518 40.313 40.800 0.051 0.000 0.954 100 D HN 0.525 nan 8.370 nan 0.000 0.455 101 F N 1.763 121.696 119.950 -0.028 0.000 2.234 101 F HA -0.070 4.458 4.527 0.002 0.000 0.299 101 F C 2.059 177.855 175.800 -0.007 0.000 1.087 101 F CA 1.132 59.106 58.000 -0.042 0.000 1.340 101 F CB 0.059 39.006 39.000 -0.089 0.000 1.031 101 F HN -0.100 nan 8.300 nan 0.000 0.500 102 E N 0.165 120.320 120.200 -0.074 0.000 2.072 102 E HA -0.193 4.159 4.350 0.002 0.000 0.191 102 E C 2.134 178.643 176.600 -0.152 0.000 0.985 102 E CA 1.218 57.541 56.400 -0.128 0.000 0.801 102 E CB -0.120 29.578 29.700 -0.004 0.000 0.750 102 E HN 0.425 nan 8.360 nan 0.000 0.452 103 K N 0.886 121.231 120.400 -0.091 0.000 1.991 103 K HA -0.144 4.178 4.320 0.002 0.000 0.212 103 K C 2.308 178.851 176.600 -0.095 0.000 1.049 103 K CA 1.162 57.407 56.287 -0.069 0.000 0.932 103 K CB -0.305 32.175 32.500 -0.034 0.000 0.717 103 K HN 0.121 nan 8.250 nan 0.000 0.441 104 I N 1.320 121.822 120.570 -0.114 0.000 2.335 104 I HA -0.342 3.829 4.170 0.002 0.000 0.251 104 I C 2.570 178.615 176.117 -0.119 0.000 1.129 104 I CA 1.371 62.619 61.300 -0.087 0.000 1.402 104 I CB -0.008 37.969 38.000 -0.039 0.000 1.069 104 I HN 0.290 nan 8.210 nan 0.000 0.424 105 Q N 0.395 120.028 119.800 -0.279 0.000 2.224 105 Q HA -0.185 4.157 4.340 0.002 0.000 0.203 105 Q C 2.059 177.990 176.000 -0.115 0.000 0.970 105 Q CA 1.432 57.099 55.803 -0.228 0.000 0.865 105 Q CB 0.001 28.459 28.738 -0.466 0.000 0.922 105 Q HN 0.682 nan 8.270 nan 0.000 0.445 106 A N 0.348 123.105 122.820 -0.104 0.000 1.878 106 A HA -0.059 4.263 4.320 0.002 0.000 0.213 106 A C 1.961 179.514 177.584 -0.051 0.000 1.192 106 A CA 0.610 52.609 52.037 -0.063 0.000 0.619 106 A CB -0.592 18.377 19.000 -0.051 0.000 0.837 106 A HN 0.389 nan 8.150 nan 0.000 0.446 107 L N -0.629 120.565 121.223 -0.048 0.000 1.990 107 L HA -0.271 4.071 4.340 0.002 0.000 0.213 107 L C 2.850 179.696 176.870 -0.039 0.000 1.072 107 L CA 1.916 56.736 54.840 -0.035 0.000 0.755 107 L CB -0.598 41.445 42.059 -0.026 0.000 0.889 107 L HN 0.356 nan 8.230 nan 0.000 0.432 108 R N -0.020 120.449 120.500 -0.050 0.000 2.127 108 R HA -0.040 4.301 4.340 0.002 0.000 0.238 108 R C 1.210 177.465 176.300 -0.074 0.000 1.134 108 R CA 0.767 56.825 56.100 -0.071 0.000 0.975 108 R CB -0.411 29.819 30.300 -0.118 0.000 0.865 108 R HN 0.375 nan 8.270 nan 0.000 0.447 109 A N 0.000 122.780 122.820 -0.066 0.000 2.254 109 A HA 0.000 4.321 4.320 0.002 0.000 0.244 109 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 109 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486