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 3lcn_1_A DATA FIRST_RESID 5 DATA SEQUENCE QYTENLKVIV AEKLAGIPNF NEDIKYVAEY IVLLIVNGGT VESVVDELAS DATA SEQUENCE LFDSVSRDTL ANVVQTAFFA LEALQQGESA ENIVSKIRMM NAQSLG 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 5 Q HA 0.000 4.013 4.340 -0.545 0.000 0.214 5 Q C 0.000 175.705 176.000 -0.492 0.000 1.003 5 Q CA 0.000 55.523 55.803 -0.467 0.000 1.022 5 Q CB 0.000 28.621 28.738 -0.195 0.000 1.108 6 Y N 0.887 121.179 120.300 -0.012 0.000 2.481 6 Y HA 0.237 4.780 4.550 -0.012 0.000 0.247 6 Y C 0.983 176.869 175.900 -0.023 0.000 1.151 6 Y CA -0.823 57.268 58.100 -0.016 0.000 1.238 6 Y CB 0.783 39.233 38.460 -0.017 0.000 1.179 6 Y HN 0.482 8.691 8.280 -0.118 0.000 0.524 7 T N 3.561 118.159 114.554 0.074 0.000 2.684 7 T HA -0.447 3.928 4.350 0.041 0.000 0.267 7 T C 1.692 176.407 174.700 0.025 0.000 1.036 7 T CA 5.561 67.684 62.100 0.038 0.000 1.148 7 T CB 0.025 68.901 68.868 0.012 0.000 0.863 7 T HN -0.167 8.209 8.240 0.029 -0.118 0.436 8 E N -0.275 119.935 120.200 0.017 0.000 2.051 8 E HA -0.249 4.104 4.350 0.005 0.000 0.192 8 E C 2.230 178.841 176.600 0.018 0.000 0.991 8 E CA 3.402 59.808 56.400 0.010 0.000 0.799 8 E CB -0.534 29.167 29.700 0.001 0.000 0.748 8 E HN 0.306 8.672 8.360 0.009 0.000 0.449 9 N N -0.142 118.581 118.700 0.038 0.000 2.120 9 N HA -0.276 4.482 4.740 0.029 0.000 0.188 9 N C 2.448 177.975 175.510 0.029 0.000 1.024 9 N CA 2.572 55.647 53.050 0.042 0.000 0.852 9 N CB -0.645 37.888 38.487 0.077 0.000 1.003 9 N HN -0.204 8.206 8.380 0.049 0.000 0.424 10 L N 0.501 121.744 121.223 0.032 0.000 2.083 10 L HA -0.305 4.033 4.340 -0.003 0.000 0.209 10 L C 1.182 178.047 176.870 -0.009 0.000 1.083 10 L CA 3.116 57.957 54.840 0.002 0.000 0.752 10 L CB -0.216 41.835 42.059 -0.012 0.000 0.899 10 L HN 0.083 8.343 8.230 0.050 0.000 0.433 11 K N -1.038 119.360 120.400 -0.003 0.000 2.063 11 K HA -0.387 3.930 4.320 -0.005 0.000 0.208 11 K C 2.605 179.201 176.600 -0.006 0.000 1.048 11 K CA 3.858 60.143 56.287 -0.004 0.000 0.928 11 K CB -0.290 32.209 32.500 -0.002 0.000 0.713 11 K HN -0.643 7.609 8.250 0.004 0.000 0.442 12 V N -0.116 119.795 119.914 -0.004 0.000 2.358 12 V HA -0.474 3.642 4.120 -0.008 0.000 0.246 12 V C 1.880 177.972 176.094 -0.004 0.000 1.047 12 V CA 3.971 66.269 62.300 -0.004 0.000 1.035 12 V CB -0.106 31.716 31.823 -0.001 0.000 0.658 12 V HN -0.779 7.411 8.190 -0.000 0.000 0.452 13 I N -0.441 120.127 120.570 -0.003 0.000 2.226 13 I HA -0.563 3.605 4.170 -0.003 0.000 0.245 13 I C 2.053 178.163 176.117 -0.012 0.000 1.100 13 I CA 4.516 65.813 61.300 -0.005 0.000 1.374 13 I CB -0.190 37.808 38.000 -0.004 0.000 1.057 13 I HN -0.533 7.676 8.210 -0.001 0.000 0.413 14 V N -0.275 119.628 119.914 -0.018 0.000 2.427 14 V HA -0.560 3.541 4.120 -0.031 0.000 0.248 14 V C 1.607 177.689 176.094 -0.020 0.000 1.051 14 V CA 4.323 66.608 62.300 -0.025 0.000 1.048 14 V CB -0.343 31.463 31.823 -0.028 0.000 0.666 14 V HN 0.062 8.242 8.190 -0.017 0.000 0.456 15 A N -0.626 122.190 122.820 -0.007 0.000 1.969 15 A HA -0.299 4.029 4.320 0.013 0.000 0.218 15 A C 1.731 179.313 177.584 -0.002 0.000 1.169 15 A CA 2.996 55.034 52.037 0.003 0.000 0.635 15 A CB -0.772 18.229 19.000 0.002 0.000 0.810 15 A HN -0.333 7.813 8.150 -0.006 0.000 0.445 16 E N -1.682 118.513 120.200 -0.007 0.000 2.072 16 E HA -0.294 4.054 4.350 -0.003 0.000 0.191 16 E C 1.817 178.406 176.600 -0.019 0.000 0.985 16 E CA 2.497 58.892 56.400 -0.008 0.000 0.801 16 E CB -0.095 29.601 29.700 -0.006 0.000 0.750 16 E HN -0.618 7.737 8.360 -0.008 0.000 0.452 17 K N -1.284 119.098 120.400 -0.030 0.000 2.026 17 K HA -0.214 4.081 4.320 -0.041 0.000 0.208 17 K C 2.705 179.252 176.600 -0.089 0.000 1.048 17 K CA 2.086 58.343 56.287 -0.050 0.000 0.929 17 K CB -0.352 32.118 32.500 -0.051 0.000 0.713 17 K HN -0.764 7.470 8.250 -0.026 0.000 0.439 18 L N -2.250 118.912 121.223 -0.101 0.000 2.191 18 L HA -0.257 3.892 4.340 -0.319 0.000 0.212 18 L C 2.114 178.934 176.870 -0.082 0.000 1.103 18 L CA 2.661 57.396 54.840 -0.176 0.000 0.769 18 L CB -0.398 41.604 42.059 -0.095 0.000 0.908 18 L HN -0.180 8.007 8.230 -0.072 0.000 0.438 19 A N -2.742 120.071 122.820 -0.013 0.000 2.121 19 A HA -0.191 4.169 4.320 0.067 0.000 0.218 19 A C 0.764 178.354 177.584 0.009 0.000 1.154 19 A CA 1.316 53.368 52.037 0.026 0.000 0.679 19 A CB -0.499 18.513 19.000 0.020 0.000 0.795 19 A HN -0.583 7.429 8.150 -0.017 0.128 0.458 20 G N -3.552 105.230 108.800 -0.029 0.000 3.042 20 G HA2 0.114 4.068 3.960 -0.010 0.000 0.212 20 G HA3 0.114 4.219 3.960 -0.034 -0.165 0.212 20 G C 0.175 175.051 174.900 -0.041 0.000 1.166 20 G CA -0.891 44.192 45.100 -0.028 0.000 0.767 20 G HN -0.707 7.394 8.290 -0.051 0.158 0.546 21 I N 3.500 124.025 120.570 -0.076 0.000 2.322 21 I HA 0.148 4.271 4.170 -0.078 0.000 0.292 21 I C -2.135 173.999 176.117 0.028 0.000 1.060 21 I CA -2.478 58.770 61.300 -0.087 0.000 1.309 21 I CB 0.401 38.226 38.000 -0.291 0.000 1.415 21 I HN -0.870 7.236 8.210 -0.097 0.045 0.492 22 P HA -0.029 4.423 4.420 0.053 0.000 0.266 22 P C -1.000 176.354 177.300 0.091 0.000 1.195 22 P CA 0.456 63.588 63.100 0.054 0.000 0.768 22 P CB 0.522 32.241 31.700 0.032 0.000 0.838 23 N N -2.032 116.720 118.700 0.087 0.000 2.708 23 N HA -0.360 4.419 4.740 0.064 0.000 0.249 23 N C -0.962 174.630 175.510 0.137 0.000 1.097 23 N CA 1.181 54.282 53.050 0.086 0.000 0.710 23 N CB -1.155 37.371 38.487 0.065 0.000 1.032 23 N HN 0.304 8.727 8.380 0.072 0.000 0.551 24 F N 1.840 121.781 119.950 -0.015 0.000 2.467 24 F HA 0.097 4.607 4.527 -0.029 0.000 0.349 24 F C -1.330 174.458 175.800 -0.020 0.000 1.182 24 F CA -2.085 55.894 58.000 -0.034 0.000 1.279 24 F CB -0.590 38.367 39.000 -0.071 0.000 1.626 24 F HN -0.671 7.754 8.300 0.249 0.024 0.596 25 N N 6.271 124.834 118.700 -0.228 0.000 2.671 25 N HA -0.054 4.592 4.740 -0.157 0.000 0.274 25 N C -0.897 174.403 175.510 -0.350 0.000 1.188 25 N CA -0.200 52.721 53.050 -0.215 0.000 1.065 25 N CB -0.814 37.617 38.487 -0.094 0.000 1.415 25 N HN 0.051 8.348 8.380 -0.137 0.000 0.511 26 E N 1.398 121.311 120.200 -0.478 0.000 2.430 26 E HA 0.041 4.268 4.350 -0.205 0.000 0.279 26 E C -2.191 174.318 176.600 -0.152 0.000 1.003 26 E CA -0.881 55.294 56.400 -0.375 0.000 0.801 26 E CB 2.917 32.196 29.700 -0.701 0.000 1.313 26 E HN -0.450 7.636 8.360 -0.457 0.000 0.459 27 D N 3.178 123.582 120.400 0.008 0.000 2.367 27 D HA 0.105 4.791 4.640 0.076 0.000 0.255 27 D C 1.048 177.430 176.300 0.137 0.000 1.300 27 D CA 0.047 54.115 54.000 0.113 0.000 0.959 27 D CB -0.090 40.871 40.800 0.269 0.000 1.064 27 D HN 0.230 8.622 8.370 0.037 0.000 0.509 28 I N 4.961 125.588 120.570 0.095 0.000 2.264 28 I HA -0.558 3.732 4.170 0.201 0.000 0.248 28 I C 1.345 177.513 176.117 0.085 0.000 1.111 28 I CA 2.894 64.272 61.300 0.129 0.000 1.382 28 I CB 0.139 38.204 38.000 0.108 0.000 1.060 28 I HN -0.029 8.222 8.210 0.069 0.000 0.418 29 K N -1.381 119.018 120.400 -0.002 0.000 2.097 29 K HA -0.247 4.037 4.320 -0.060 0.000 0.205 29 K C 2.705 179.247 176.600 -0.096 0.000 1.050 29 K CA 2.262 58.486 56.287 -0.106 0.000 0.938 29 K CB -0.685 31.660 32.500 -0.258 0.000 0.718 29 K HN -0.343 8.002 8.250 -0.018 -0.105 0.442 30 Y N -1.087 119.261 120.300 0.081 0.000 2.286 30 Y HA -0.210 4.392 4.550 0.086 0.000 0.293 30 Y C 2.702 178.700 175.900 0.163 0.000 1.124 30 Y CA 3.104 61.262 58.100 0.096 0.000 1.178 30 Y CB 0.191 38.691 38.460 0.066 0.000 1.010 30 Y HN -0.895 7.604 8.280 0.073 -0.174 0.536 31 V N -0.091 120.026 119.914 0.338 0.000 2.295 31 V HA -0.652 3.750 4.120 0.470 0.000 0.246 31 V C 1.535 177.789 176.094 0.267 0.000 1.049 31 V CA 4.363 66.881 62.300 0.364 0.000 1.024 31 V CB -0.397 31.618 31.823 0.320 0.000 0.648 31 V HN -0.506 7.869 8.190 0.309 0.000 0.447 32 A N -1.316 121.602 122.820 0.163 0.000 1.908 32 A HA -0.406 3.956 4.320 0.069 0.000 0.218 32 A C 1.585 179.228 177.584 0.097 0.000 1.181 32 A CA 3.452 55.543 52.037 0.090 0.000 0.627 32 A CB -1.023 18.003 19.000 0.042 0.000 0.818 32 A HN -0.092 8.146 8.150 0.147 0.000 0.445 33 E N -0.767 119.510 120.200 0.127 0.000 2.072 33 E HA -0.393 4.005 4.350 0.080 0.000 0.191 33 E C 1.725 178.442 176.600 0.195 0.000 0.985 33 E CA 2.914 59.392 56.400 0.130 0.000 0.801 33 E CB -0.008 29.775 29.700 0.138 0.000 0.750 33 E HN -0.546 7.893 8.360 0.132 0.000 0.452 34 Y N 0.450 120.816 120.300 0.110 0.000 2.128 34 Y HA -0.357 4.248 4.550 0.091 0.000 0.284 34 Y C 1.893 177.839 175.900 0.075 0.000 1.154 34 Y CA 2.368 60.531 58.100 0.105 0.000 1.149 34 Y CB -0.082 38.468 38.460 0.149 0.000 0.976 34 Y HN -0.472 8.043 8.280 0.392 0.000 0.505 35 I N -1.604 118.970 120.570 0.006 0.000 2.226 35 I HA -0.620 3.412 4.170 -0.231 0.000 0.245 35 I C 1.928 177.967 176.117 -0.130 0.000 1.100 35 I CA 4.536 65.764 61.300 -0.120 0.000 1.374 35 I CB -0.034 37.943 38.000 -0.039 0.000 1.057 35 I HN -0.298 7.993 8.210 0.134 0.000 0.413 36 V N -0.341 119.534 119.914 -0.066 0.000 2.358 36 V HA -0.552 3.490 4.120 -0.131 0.000 0.246 36 V C 1.710 177.761 176.094 -0.071 0.000 1.047 36 V CA 4.581 66.833 62.300 -0.081 0.000 1.035 36 V CB -0.184 31.617 31.823 -0.037 0.000 0.658 36 V HN -0.507 7.673 8.190 -0.017 0.000 0.452 37 L N -0.782 120.425 121.223 -0.027 0.000 2.012 37 L HA -0.445 3.895 4.340 -0.001 0.000 0.210 37 L C 2.207 179.045 176.870 -0.054 0.000 1.073 37 L CA 3.392 58.227 54.840 -0.008 0.000 0.748 37 L CB -0.457 41.642 42.059 0.067 0.000 0.891 37 L HN -0.374 7.859 8.230 0.006 0.000 0.431 38 L N -2.051 119.091 121.223 -0.136 0.000 2.079 38 L HA -0.451 3.827 4.340 -0.104 0.000 0.210 38 L C 2.303 179.119 176.870 -0.089 0.000 1.081 38 L CA 3.266 58.018 54.840 -0.146 0.000 0.752 38 L CB -0.428 41.469 42.059 -0.270 0.000 0.896 38 L HN -0.455 7.660 8.230 -0.192 0.000 0.433 39 I N -0.902 119.587 120.570 -0.135 0.000 2.163 39 I HA -0.498 3.604 4.170 -0.113 0.000 0.240 39 I C 2.697 178.756 176.117 -0.098 0.000 1.081 39 I CA 4.170 65.363 61.300 -0.178 0.000 1.353 39 I CB -0.106 37.636 38.000 -0.430 0.000 1.054 39 I HN -0.640 7.464 8.210 -0.164 0.008 0.407 40 V N 1.056 120.922 119.914 -0.081 0.000 2.392 40 V HA -0.490 3.614 4.120 -0.026 0.000 0.249 40 V C 1.324 177.414 176.094 -0.006 0.000 1.059 40 V CA 3.592 65.873 62.300 -0.031 0.000 1.051 40 V CB -0.221 31.591 31.823 -0.018 0.000 0.658 40 V HN 0.001 8.135 8.190 -0.093 0.000 0.455 41 N N -2.106 116.590 118.700 -0.006 0.000 2.434 41 N HA -0.020 4.728 4.740 0.013 0.000 0.196 41 N C -0.028 175.493 175.510 0.018 0.000 1.183 41 N CA 0.121 53.177 53.050 0.009 0.000 0.849 41 N CB 0.135 38.629 38.487 0.011 0.000 0.992 41 N HN -0.401 7.956 8.380 -0.018 0.013 0.460 42 G N -2.213 106.603 108.800 0.027 0.000 2.148 42 G HA2 -0.257 3.739 3.960 0.060 0.000 0.203 42 G HA3 -0.257 3.727 3.960 0.040 0.000 0.203 42 G C 0.030 174.971 174.900 0.069 0.000 0.993 42 G CA -0.134 44.995 45.100 0.049 0.000 0.661 42 G HN -0.312 7.816 8.290 0.021 0.174 0.518 43 G N 0.715 109.561 108.800 0.076 0.000 2.594 43 G HA2 0.187 4.186 3.960 0.066 0.000 0.243 43 G HA3 0.187 4.260 3.960 0.086 -0.063 0.243 43 G C -0.693 174.335 174.900 0.213 0.000 1.229 43 G CA -0.295 44.866 45.100 0.102 0.000 0.843 43 G HN -0.405 7.916 8.290 0.052 0.000 0.578 44 T N -2.390 112.235 114.554 0.119 0.000 2.938 44 T HA 0.394 4.718 4.350 -0.043 0.000 0.285 44 T C 1.257 175.925 174.700 -0.054 0.000 1.028 44 T CA -2.555 59.538 62.100 -0.011 0.000 1.005 44 T CB 3.152 71.970 68.868 -0.084 0.000 1.157 44 T HN -0.175 8.107 8.240 0.070 0.000 0.550 45 V N 1.357 121.061 119.914 -0.349 0.000 2.332 45 V HA -0.543 3.537 4.120 -0.066 0.000 0.248 45 V C 1.898 177.948 176.094 -0.074 0.000 1.055 45 V CA 4.424 66.591 62.300 -0.222 0.000 1.038 45 V CB -0.147 31.467 31.823 -0.348 0.000 0.651 45 V HN 0.398 8.262 8.190 -0.543 0.000 0.450 46 E N -1.133 119.015 120.200 -0.086 0.000 2.072 46 E HA -0.314 4.014 4.350 -0.038 0.000 0.191 46 E C 1.698 178.291 176.600 -0.011 0.000 0.985 46 E CA 2.929 59.303 56.400 -0.043 0.000 0.801 46 E CB -0.565 29.107 29.700 -0.047 0.000 0.750 46 E HN 0.061 8.347 8.360 -0.117 0.003 0.452 47 S N -0.555 115.143 115.700 -0.004 0.000 2.383 47 S HA -0.239 4.236 4.470 0.009 0.000 0.227 47 S C 2.262 176.872 174.600 0.017 0.000 1.026 47 S CA 3.194 61.401 58.200 0.010 0.000 0.981 47 S CB 0.004 63.212 63.200 0.013 0.000 0.818 47 S HN -0.689 7.615 8.310 -0.011 0.000 0.472 48 V N 3.187 123.119 119.914 0.030 0.000 2.379 48 V HA -0.435 3.671 4.120 -0.023 0.000 0.245 48 V C 1.629 177.742 176.094 0.031 0.000 1.044 48 V CA 4.205 66.516 62.300 0.017 0.000 1.036 48 V CB -0.129 31.727 31.823 0.057 0.000 0.664 48 V HN -0.338 7.880 8.190 0.046 0.000 0.453 49 V N 1.284 121.221 119.914 0.037 0.000 2.287 49 V HA -0.645 3.507 4.120 0.054 0.000 0.248 49 V C 1.741 177.868 176.094 0.055 0.000 1.053 49 V CA 4.745 67.071 62.300 0.043 0.000 1.027 49 V CB -0.357 31.477 31.823 0.019 0.000 0.646 49 V HN -0.212 7.997 8.190 0.032 0.000 0.447 50 D N -1.729 118.695 120.400 0.040 0.000 2.144 50 D HA -0.300 4.366 4.640 0.043 0.000 0.199 50 D C 2.381 178.717 176.300 0.060 0.000 0.984 50 D CA 3.337 57.362 54.000 0.042 0.000 0.834 50 D CB -0.643 40.173 40.800 0.027 0.000 0.955 50 D HN -0.316 8.071 8.370 0.028 0.000 0.465 51 E N 0.438 120.677 120.200 0.064 0.000 2.072 51 E HA -0.203 4.201 4.350 0.090 0.000 0.191 51 E C 2.367 179.058 176.600 0.152 0.000 0.985 51 E CA 2.206 58.664 56.400 0.097 0.000 0.801 51 E CB -0.379 29.368 29.700 0.078 0.000 0.750 51 E HN -0.717 7.672 8.360 0.049 0.000 0.452 52 L N -1.471 119.858 121.223 0.177 0.000 2.141 52 L HA -0.301 4.282 4.340 0.404 0.000 0.209 52 L C 1.992 179.026 176.870 0.273 0.000 1.094 52 L CA 2.691 57.717 54.840 0.309 0.000 0.763 52 L CB -0.407 41.833 42.059 0.301 0.000 0.908 52 L HN -0.252 8.059 8.230 0.134 0.000 0.437 53 A N -1.547 121.372 122.820 0.166 0.000 1.969 53 A HA -0.231 4.193 4.320 0.173 0.000 0.218 53 A C 1.592 179.230 177.584 0.089 0.000 1.169 53 A CA 2.689 54.806 52.037 0.134 0.000 0.635 53 A CB -0.593 18.459 19.000 0.087 0.000 0.810 53 A HN -0.049 8.181 8.150 0.133 0.000 0.445 54 S N -2.449 113.283 115.700 0.053 0.000 2.428 54 S HA -0.182 4.293 4.470 0.010 0.000 0.230 54 S C 0.917 175.479 174.600 -0.064 0.000 1.014 54 S CA 2.442 60.646 58.200 0.006 0.000 0.957 54 S CB -0.132 63.073 63.200 0.008 0.000 0.784 54 S HN -0.537 7.795 8.310 0.065 0.018 0.499 55 L N -0.491 120.650 121.223 -0.136 0.000 2.202 55 L HA -0.044 4.073 4.340 -0.372 0.000 0.205 55 L C -0.032 176.491 176.870 -0.577 0.000 1.083 55 L CA 1.498 56.065 54.840 -0.456 0.000 0.790 55 L CB 1.051 42.682 42.059 -0.712 0.000 0.942 55 L HN -0.904 7.158 8.230 -0.064 0.130 0.452 56 F N -1.293 118.718 119.950 0.102 0.000 2.453 56 F HA 0.154 4.740 4.527 0.097 0.000 0.358 56 F C -0.247 175.612 175.800 0.098 0.000 1.129 56 F CA -1.569 56.503 58.000 0.121 0.000 1.200 56 F CB -0.876 38.255 39.000 0.218 0.000 1.431 56 F HN -0.267 8.074 8.300 0.069 0.000 0.503 57 D N 0.933 121.438 120.400 0.175 0.000 2.269 57 D HA -0.160 4.546 4.640 0.111 0.000 0.208 57 D C 0.431 176.806 176.300 0.124 0.000 0.963 57 D CA 1.664 55.735 54.000 0.118 0.000 0.864 57 D CB -0.069 40.770 40.800 0.065 0.000 0.936 57 D HN 0.483 8.930 8.370 0.128 0.000 0.505 58 S N -1.298 114.495 115.700 0.155 0.000 2.461 58 S HA -0.087 4.441 4.470 0.097 0.000 0.228 58 S C 0.533 175.210 174.600 0.129 0.000 1.005 58 S CA 0.328 58.604 58.200 0.127 0.000 0.942 58 S CB 0.282 63.558 63.200 0.127 0.000 0.776 58 S HN -0.469 7.921 8.310 0.193 0.035 0.514 59 V N 4.526 124.539 119.914 0.165 0.000 2.498 59 V HA 0.026 4.203 4.120 0.096 0.000 0.279 59 V C -0.169 175.975 176.094 0.083 0.000 1.048 59 V CA -0.508 61.863 62.300 0.118 0.000 0.967 59 V CB 0.939 32.833 31.823 0.119 0.000 0.988 59 V HN -0.885 7.404 8.190 0.214 0.029 0.473 60 S N 6.918 122.647 115.700 0.049 0.000 2.579 60 S HA -0.004 4.491 4.470 0.043 0.000 0.275 60 S C 1.022 175.640 174.600 0.031 0.000 1.345 60 S CA -0.272 57.950 58.200 0.036 0.000 1.031 60 S CB 1.552 64.765 63.200 0.022 0.000 0.892 60 S HN 0.116 8.449 8.310 0.039 0.000 0.529 61 R N 2.263 122.781 120.500 0.030 0.000 2.105 61 R HA -0.355 4.006 4.340 0.035 0.000 0.239 61 R C 1.510 177.815 176.300 0.009 0.000 1.135 61 R CA 3.818 59.933 56.100 0.025 0.000 0.967 61 R CB -0.343 29.970 30.300 0.021 0.000 0.861 61 R HN 0.773 9.062 8.270 0.030 0.000 0.442 62 D N -3.326 117.076 120.400 0.004 0.000 2.178 62 D HA -0.143 4.493 4.640 -0.007 0.000 0.202 62 D C 2.404 178.695 176.300 -0.015 0.000 0.974 62 D CA 3.289 57.286 54.000 -0.005 0.000 0.841 62 D CB -0.708 40.090 40.800 -0.002 0.000 0.953 62 D HN 0.207 8.581 8.370 0.007 0.000 0.478 63 T N 3.408 117.951 114.554 -0.019 0.000 2.777 63 T HA -0.328 3.994 4.350 -0.046 0.000 0.266 63 T C 1.991 176.653 174.700 -0.063 0.000 1.040 63 T CA 4.540 66.613 62.100 -0.045 0.000 1.141 63 T CB 0.045 68.881 68.868 -0.054 0.000 0.868 63 T HN -0.658 7.575 8.240 -0.011 0.000 0.444 64 L N 0.082 121.281 121.223 -0.040 0.000 2.056 64 L HA -0.346 3.950 4.340 -0.074 0.000 0.207 64 L C 1.712 178.567 176.870 -0.026 0.000 1.078 64 L CA 3.102 57.922 54.840 -0.035 0.000 0.749 64 L CB -0.502 41.572 42.059 0.025 0.000 0.901 64 L HN -0.541 7.678 8.230 -0.018 0.000 0.433 65 A N -1.602 121.208 122.820 -0.017 0.000 1.908 65 A HA -0.453 3.855 4.320 -0.020 0.000 0.218 65 A C 1.421 178.985 177.584 -0.034 0.000 1.181 65 A CA 3.276 55.299 52.037 -0.024 0.000 0.627 65 A CB -0.876 18.108 19.000 -0.026 0.000 0.818 65 A HN 0.181 8.324 8.150 -0.012 0.000 0.445 66 N N -1.331 117.349 118.700 -0.033 0.000 2.104 66 N HA -0.318 4.411 4.740 -0.019 0.000 0.190 66 N C 2.074 177.563 175.510 -0.034 0.000 1.024 66 N CA 3.421 56.455 53.050 -0.028 0.000 0.853 66 N CB 0.231 38.703 38.487 -0.026 0.000 1.008 66 N HN -0.494 7.867 8.380 -0.032 0.000 0.424 67 V N 0.192 120.072 119.914 -0.056 0.000 2.295 67 V HA -0.489 3.592 4.120 -0.064 0.000 0.246 67 V C 1.825 177.899 176.094 -0.035 0.000 1.049 67 V CA 4.232 66.492 62.300 -0.066 0.000 1.024 67 V CB 0.070 31.824 31.823 -0.116 0.000 0.648 67 V HN -0.549 7.521 8.190 -0.067 0.080 0.447 68 V N -0.300 119.606 119.914 -0.013 0.000 2.358 68 V HA -0.570 3.566 4.120 0.026 0.000 0.246 68 V C 1.768 177.920 176.094 0.097 0.000 1.047 68 V CA 4.266 66.594 62.300 0.047 0.000 1.035 68 V CB -0.279 31.594 31.823 0.083 0.000 0.658 68 V HN -0.512 7.667 8.190 -0.018 0.000 0.452 69 Q N -0.588 119.201 119.800 -0.018 0.000 2.124 69 Q HA -0.296 3.918 4.340 -0.211 0.000 0.202 69 Q C 2.197 178.083 176.000 -0.190 0.000 0.977 69 Q CA 3.125 58.814 55.803 -0.190 0.000 0.850 69 Q CB -0.494 28.086 28.738 -0.263 0.000 0.901 69 Q HN 0.058 8.305 8.270 -0.039 0.000 0.429 70 T N 2.584 117.121 114.554 -0.028 0.000 2.720 70 T HA -0.479 3.969 4.350 0.164 0.000 0.268 70 T C 1.606 176.332 174.700 0.043 0.000 1.037 70 T CA 4.543 66.681 62.100 0.063 0.000 1.144 70 T CB -0.278 68.617 68.868 0.044 0.000 0.864 70 T HN -0.490 7.738 8.240 -0.019 0.000 0.444 71 A N 1.671 124.482 122.820 -0.014 0.000 1.908 71 A HA -0.319 3.959 4.320 -0.070 0.000 0.218 71 A C 1.606 179.115 177.584 -0.125 0.000 1.181 71 A CA 3.109 55.093 52.037 -0.090 0.000 0.627 71 A CB -0.770 18.128 19.000 -0.171 0.000 0.818 71 A HN -0.451 7.607 8.150 -0.016 0.082 0.445 72 F N -1.930 117.945 119.950 -0.126 0.000 2.146 72 F HA -0.362 4.116 4.527 -0.080 0.000 0.298 72 F C 1.965 177.750 175.800 -0.024 0.000 1.096 72 F CA 4.141 62.065 58.000 -0.127 0.000 1.275 72 F CB -0.063 38.795 39.000 -0.236 0.000 1.008 72 F HN -0.616 7.762 8.300 0.130 0.000 0.480 73 F N -1.680 118.354 119.950 0.141 0.000 2.171 73 F HA -0.543 4.017 4.527 0.055 0.000 0.300 73 F C 1.790 177.591 175.800 0.002 0.000 1.090 73 F CA 2.825 60.858 58.000 0.054 0.000 1.293 73 F CB -0.091 38.930 39.000 0.034 0.000 1.013 73 F HN -0.122 8.200 8.300 0.036 0.000 0.486 74 A N -0.666 122.256 122.820 0.170 0.000 1.929 74 A HA -0.311 4.042 4.320 0.056 0.000 0.216 74 A C 1.283 178.856 177.584 -0.019 0.000 1.176 74 A CA 2.862 54.932 52.037 0.055 0.000 0.628 74 A CB -0.485 18.529 19.000 0.025 0.000 0.816 74 A HN 0.065 8.307 8.150 0.154 0.000 0.444 75 L N -0.870 120.327 121.223 -0.042 0.000 2.012 75 L HA -0.392 3.853 4.340 -0.158 0.000 0.210 75 L C 1.663 178.445 176.870 -0.146 0.000 1.073 75 L CA 3.042 57.811 54.840 -0.118 0.000 0.748 75 L CB -0.424 41.564 42.059 -0.119 0.000 0.891 75 L HN -0.369 7.842 8.230 -0.032 0.000 0.431 76 E N -0.805 119.380 120.200 -0.024 0.000 2.077 76 E HA -0.363 3.956 4.350 -0.051 0.000 0.193 76 E C 1.890 178.450 176.600 -0.068 0.000 0.989 76 E CA 2.581 58.971 56.400 -0.018 0.000 0.800 76 E CB -0.458 29.297 29.700 0.092 0.000 0.746 76 E HN -0.539 7.851 8.360 0.049 0.000 0.452 77 A N -0.900 121.892 122.820 -0.046 0.000 1.930 77 A HA -0.211 4.076 4.320 -0.054 0.000 0.217 77 A C 2.303 179.821 177.584 -0.111 0.000 1.175 77 A CA 2.927 54.928 52.037 -0.061 0.000 0.627 77 A CB -0.755 18.224 19.000 -0.034 0.000 0.815 77 A HN -0.449 7.695 8.150 -0.009 0.000 0.443 78 L N -1.942 119.173 121.223 -0.180 0.000 2.046 78 L HA -0.339 4.089 4.340 -0.141 -0.173 0.208 78 L C 3.447 180.050 176.870 -0.444 0.000 1.077 78 L CA 2.637 57.309 54.840 -0.279 0.000 0.747 78 L CB -0.298 41.533 42.059 -0.381 0.000 0.896 78 L HN -0.112 8.015 8.230 -0.171 0.000 0.432 79 Q N -2.360 117.106 119.800 -0.556 0.000 2.224 79 Q HA -0.216 3.850 4.340 -0.458 0.000 0.203 79 Q C 1.716 177.643 176.000 -0.121 0.000 0.970 79 Q CA 2.310 57.878 55.803 -0.392 0.000 0.865 79 Q CB -0.055 28.520 28.738 -0.271 0.000 0.922 79 Q HN -0.423 7.547 8.270 -0.499 0.000 0.445 80 Q N -3.443 116.295 119.800 -0.104 0.000 2.403 80 Q HA 0.026 4.349 4.340 -0.028 0.000 0.203 80 Q C 0.763 176.748 176.000 -0.024 0.000 0.932 80 Q CA -0.138 55.638 55.803 -0.045 0.000 0.945 80 Q CB 0.124 28.837 28.738 -0.042 0.000 1.045 80 Q HN -0.507 7.549 8.270 -0.130 0.135 0.511 81 G N -1.287 107.500 108.800 -0.021 0.000 2.175 81 G HA2 -0.442 3.540 3.960 0.037 0.000 0.244 81 G HA3 -0.442 3.527 3.960 0.014 0.000 0.244 81 G C -0.372 174.531 174.900 0.005 0.000 0.982 81 G CA -0.205 44.902 45.100 0.012 0.000 0.641 81 G HN -0.434 7.648 8.290 -0.045 0.181 0.527 82 E N 0.964 121.155 120.200 -0.015 0.000 2.384 82 E HA 0.031 4.377 4.350 -0.006 0.000 0.266 82 E C -0.183 176.418 176.600 0.002 0.000 1.012 82 E CA 0.137 56.530 56.400 -0.011 0.000 0.901 82 E CB 0.929 30.615 29.700 -0.022 0.000 0.967 82 E HN -0.421 7.921 8.360 -0.030 0.000 0.435 83 S N 1.816 117.521 115.700 0.009 0.000 2.576 83 S HA 0.057 4.545 4.470 0.029 0.000 0.276 83 S C 1.037 175.646 174.600 0.015 0.000 1.339 83 S CA -0.448 57.762 58.200 0.018 0.000 1.039 83 S CB 2.060 65.269 63.200 0.015 0.000 0.902 83 S HN 0.137 8.450 8.310 0.005 0.000 0.516 84 A N 3.854 126.689 122.820 0.024 0.000 1.933 84 A HA -0.291 4.038 4.320 0.016 0.000 0.218 84 A C 2.303 179.894 177.584 0.012 0.000 1.175 84 A CA 2.917 54.966 52.037 0.020 0.000 0.628 84 A CB -0.706 18.311 19.000 0.029 0.000 0.814 84 A HN 0.740 8.911 8.150 0.034 0.000 0.444 85 E N -1.682 118.525 120.200 0.011 0.000 2.077 85 E HA -0.332 4.021 4.350 0.006 0.000 0.193 85 E C 2.633 179.236 176.600 0.003 0.000 0.989 85 E CA 3.487 59.891 56.400 0.007 0.000 0.800 85 E CB -0.326 29.378 29.700 0.006 0.000 0.746 85 E HN 0.357 8.712 8.360 0.013 0.013 0.452 86 N N -1.171 117.531 118.700 0.003 0.000 2.120 86 N HA -0.219 4.520 4.740 -0.001 0.000 0.188 86 N C 2.526 178.035 175.510 -0.002 0.000 1.024 86 N CA 3.152 56.202 53.050 -0.001 0.000 0.852 86 N CB 0.031 38.516 38.487 -0.003 0.000 1.003 86 N HN -0.749 7.633 8.380 0.004 0.000 0.424 87 I N 0.766 121.336 120.570 -0.001 0.000 2.179 87 I HA -0.520 3.650 4.170 -0.001 0.000 0.242 87 I C 1.723 177.842 176.117 0.002 0.000 1.088 87 I CA 4.368 65.669 61.300 0.001 0.000 1.357 87 I CB -0.049 37.953 38.000 0.002 0.000 1.051 87 I HN -0.739 7.472 8.210 0.001 0.000 0.409 88 V N 0.547 120.463 119.914 0.003 0.000 2.332 88 V HA -0.632 3.489 4.120 0.001 0.000 0.248 88 V C 2.015 178.109 176.094 0.000 0.000 1.055 88 V CA 4.907 67.208 62.300 0.001 0.000 1.038 88 V CB -0.398 31.426 31.823 0.002 0.000 0.651 88 V HN 0.050 8.242 8.190 0.003 0.000 0.450 89 S N -0.101 115.599 115.700 -0.000 0.000 2.382 89 S HA -0.295 4.175 4.470 -0.001 0.000 0.228 89 S C 2.094 176.692 174.600 -0.002 0.000 1.027 89 S CA 3.820 62.019 58.200 -0.001 0.000 0.991 89 S CB -0.702 62.497 63.200 -0.002 0.000 0.823 89 S HN -0.330 7.898 8.310 -0.000 0.083 0.469 90 K N 1.867 122.265 120.400 -0.003 0.000 2.097 90 K HA -0.219 4.098 4.320 -0.005 0.000 0.205 90 K C 2.381 178.981 176.600 -0.000 0.000 1.050 90 K CA 3.310 59.595 56.287 -0.003 0.000 0.938 90 K CB -0.110 32.387 32.500 -0.005 0.000 0.718 90 K HN -0.775 7.473 8.250 -0.002 0.000 0.442 91 I N -0.219 120.352 120.570 0.002 0.000 2.315 91 I HA -0.465 3.707 4.170 0.003 0.000 0.248 91 I C 1.558 177.673 176.117 -0.003 0.000 1.117 91 I CA 4.274 65.575 61.300 0.001 0.000 1.404 91 I CB -0.253 37.747 38.000 0.001 0.000 1.071 91 I HN -0.411 7.800 8.210 0.002 0.000 0.419 92 R N -1.543 118.955 120.500 -0.002 0.000 2.081 92 R HA -0.387 3.951 4.340 -0.003 0.000 0.235 92 R C 2.487 178.786 176.300 -0.003 0.000 1.131 92 R CA 3.752 59.850 56.100 -0.002 0.000 0.960 92 R CB -0.247 30.052 30.300 -0.001 0.000 0.856 92 R HN -0.147 8.122 8.270 -0.002 0.000 0.436 93 M N 1.115 120.713 119.600 -0.003 0.000 2.117 93 M HA -0.351 4.127 4.480 -0.003 0.000 0.262 93 M C 1.846 178.144 176.300 -0.003 0.000 1.065 93 M CA 3.671 58.969 55.300 -0.003 0.000 1.114 93 M CB 0.213 32.811 32.600 -0.004 0.000 1.361 93 M HN -0.590 7.698 8.290 -0.002 0.000 0.408 94 M N -1.986 117.613 119.600 -0.003 0.000 2.117 94 M HA -0.453 4.026 4.480 -0.002 0.000 0.262 94 M C 1.978 178.275 176.300 -0.005 0.000 1.065 94 M CA 3.411 58.710 55.300 -0.002 0.000 1.114 94 M CB -0.228 32.373 32.600 0.001 0.000 1.361 94 M HN -0.228 8.061 8.290 -0.002 0.000 0.408 95 N N -2.213 116.483 118.700 -0.006 0.000 2.104 95 N HA -0.232 4.501 4.740 -0.012 0.000 0.190 95 N C 1.681 177.188 175.510 -0.005 0.000 1.024 95 N CA 2.523 55.568 53.050 -0.008 0.000 0.853 95 N CB 0.029 38.510 38.487 -0.009 0.000 1.008 95 N HN -0.254 8.122 8.380 -0.006 0.000 0.424 96 A N -2.620 120.198 122.820 -0.003 0.000 2.123 96 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 96 A C -0.176 177.407 177.584 -0.001 0.000 1.152 96 A CA 0.086 52.123 52.037 -0.001 0.000 0.728 96 A CB 0.327 19.326 19.000 -0.001 0.000 0.814 96 A HN -0.559 7.589 8.150 -0.003 0.000 0.464 97 Q N -4.379 115.419 119.800 -0.002 0.000 2.481 97 Q HA -0.319 4.020 4.340 -0.002 0.000 0.272 97 Q C -1.509 174.490 176.000 -0.002 0.000 1.157 97 Q CA 1.050 56.852 55.803 -0.002 0.000 0.935 97 Q CB -2.506 26.231 28.738 -0.001 0.000 1.338 97 Q HN -0.230 7.884 8.270 -0.003 0.154 0.494 98 S N -3.926 111.773 115.700 -0.002 0.000 2.541 98 S HA 0.258 4.727 4.470 -0.002 0.000 0.280 98 S C 0.211 174.810 174.600 -0.002 0.000 1.112 98 S CA -1.656 56.542 58.200 -0.002 0.000 0.925 98 S CB 2.305 65.505 63.200 -0.001 0.000 1.067 98 S HN -0.784 7.503 8.310 -0.002 0.022 0.479 99 L N 2.214 123.435 121.223 -0.003 0.000 2.201 99 L HA -0.090 4.248 4.340 -0.004 0.000 0.212 99 L C 1.125 177.993 176.870 -0.003 0.000 1.105 99 L CA 1.129 55.967 54.840 -0.003 0.000 0.775 99 L CB -0.441 41.616 42.059 -0.004 0.000 0.913 99 L HN 0.530 8.759 8.230 -0.003 0.000 0.440 100 G N 0.000 108.799 108.800 -0.002 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 100 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 100 G HN 0.000 8.256 8.290 -0.002 0.032 0.925