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 1b27_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 0.682 120.457 119.800 -0.041 0.000 2.392 2 Q HA 0.408 4.749 4.340 0.002 0.000 0.262 2 Q C -0.367 175.591 176.000 -0.069 0.000 1.003 2 Q CA -0.145 55.629 55.803 -0.048 0.000 0.888 2 Q CB 0.658 29.376 28.738 -0.034 0.000 1.260 2 Q HN 0.690 nan 8.270 nan 0.000 0.435 3 V N 5.243 125.106 119.914 -0.085 0.000 2.599 3 V HA -0.015 4.106 4.120 0.002 0.000 0.300 3 V C 0.299 176.334 176.094 -0.099 0.000 1.034 3 V CA 0.659 62.889 62.300 -0.118 0.000 1.115 3 V CB 0.211 31.956 31.823 -0.131 0.000 0.934 3 V HN 0.581 nan 8.190 nan 0.000 0.485 4 I N 5.904 126.403 120.570 -0.119 0.000 2.382 4 I HA 0.400 4.571 4.170 0.002 0.000 0.285 4 I C 0.289 176.380 176.117 -0.043 0.000 1.007 4 I CA -0.080 61.180 61.300 -0.066 0.000 1.142 4 I CB 1.159 39.121 38.000 -0.064 0.000 1.289 4 I HN 0.785 nan 8.210 nan 0.000 0.453 5 N N 3.411 122.092 118.700 -0.032 0.000 2.381 5 N HA 0.053 4.794 4.740 0.002 0.000 0.257 5 N C -0.482 175.000 175.510 -0.047 0.000 1.409 5 N CA -0.430 52.616 53.050 -0.005 0.000 0.836 5 N CB 0.302 38.736 38.487 -0.088 0.000 1.384 5 N HN 0.476 nan 8.380 nan 0.000 0.490 6 T N -3.044 111.488 114.554 -0.037 0.000 2.945 6 T HA 0.483 4.835 4.350 0.002 0.000 0.286 6 T C 0.945 175.625 174.700 -0.033 0.000 1.025 6 T CA -0.598 61.456 62.100 -0.077 0.000 1.039 6 T CB 0.818 69.691 68.868 0.008 0.000 1.068 6 T HN -0.147 nan 8.240 nan 0.000 0.497 7 F N 0.923 120.916 119.950 0.072 0.000 2.065 7 F HA -0.125 4.403 4.527 0.003 0.000 0.298 7 F C 2.395 178.236 175.800 0.069 0.000 1.112 7 F CA 1.705 59.748 58.000 0.072 0.000 1.212 7 F CB -0.572 38.462 39.000 0.057 0.000 0.975 7 F HN 0.649 nan 8.300 nan 0.000 0.476 8 D N -0.430 120.116 120.400 0.244 0.000 2.117 8 D HA -0.110 4.531 4.640 0.002 0.000 0.198 8 D C 2.486 178.866 176.300 0.134 0.000 0.982 8 D CA 1.470 55.565 54.000 0.159 0.000 0.828 8 D CB -0.731 40.137 40.800 0.114 0.000 0.967 8 D HN 0.372 nan 8.370 nan 0.000 0.464 9 G N 1.066 109.938 108.800 0.121 0.000 2.433 9 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 9 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 9 G C 1.897 176.888 174.900 0.153 0.000 1.186 9 G CA 0.733 45.905 45.100 0.120 0.000 0.779 9 G HN 0.199 nan 8.290 nan 0.000 0.543 10 V N 1.634 121.625 119.914 0.128 0.000 2.358 10 V HA -0.097 4.024 4.120 0.002 0.000 0.246 10 V C 3.326 179.501 176.094 0.136 0.000 1.047 10 V CA 1.913 64.286 62.300 0.121 0.000 1.035 10 V CB -0.901 30.966 31.823 0.073 0.000 0.658 10 V HN 0.493 nan 8.190 nan 0.000 0.452 11 A N 0.259 123.167 122.820 0.148 0.000 1.865 11 A HA -0.286 4.035 4.320 0.002 0.000 0.217 11 A C 2.025 179.672 177.584 0.105 0.000 1.191 11 A CA 2.228 54.349 52.037 0.141 0.000 0.623 11 A CB -0.741 18.350 19.000 0.153 0.000 0.826 11 A HN 0.538 nan 8.150 nan 0.000 0.444 12 D N -1.864 118.594 120.400 0.097 0.000 2.117 12 D HA -0.154 4.487 4.640 0.002 0.000 0.197 12 D C 1.704 178.013 176.300 0.015 0.000 0.987 12 D CA 1.472 55.494 54.000 0.038 0.000 0.829 12 D CB -0.454 40.374 40.800 0.046 0.000 0.961 12 D HN 0.601 nan 8.370 nan 0.000 0.460 13 Y N 1.248 121.560 120.300 0.021 0.000 2.181 13 Y HA -0.146 4.405 4.550 0.002 0.000 0.288 13 Y C 2.296 178.197 175.900 0.002 0.000 1.146 13 Y CA 1.171 59.331 58.100 0.100 0.000 1.164 13 Y CB -0.267 38.274 38.460 0.135 0.000 0.982 13 Y HN -0.095 nan 8.280 nan 0.000 0.515 14 L N -0.396 120.911 121.223 0.140 0.000 2.046 14 L HA -0.277 4.065 4.340 0.002 0.000 0.208 14 L C 2.539 179.297 176.870 -0.187 0.000 1.077 14 L CA 1.583 56.419 54.840 -0.007 0.000 0.747 14 L CB -0.664 41.400 42.059 0.009 0.000 0.896 14 L HN 0.256 nan 8.230 nan 0.000 0.432 15 Q N -0.637 119.092 119.800 -0.118 0.000 2.050 15 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 15 Q C 2.236 177.953 176.000 -0.471 0.000 0.980 15 Q CA 2.162 57.852 55.803 -0.188 0.000 0.840 15 Q CB -0.259 28.422 28.738 -0.094 0.000 0.898 15 Q HN 0.528 nan 8.270 nan 0.000 0.424 16 T N -0.109 114.097 114.554 -0.579 0.000 2.737 16 T HA -0.130 4.221 4.350 0.002 0.000 0.265 16 T C 1.045 175.078 174.700 -1.112 0.000 1.038 16 T CA 1.328 62.882 62.100 -0.909 0.000 1.144 16 T CB -0.200 67.951 68.868 -1.195 0.000 0.866 16 T HN 0.298 nan 8.240 nan 0.000 0.434 17 Y N -0.522 119.423 120.300 -0.591 0.000 2.467 17 Y HA 0.342 4.893 4.550 0.002 0.000 0.250 17 Y C 0.589 176.228 175.900 -0.435 0.000 1.155 17 Y CA -1.120 56.660 58.100 -0.533 0.000 1.249 17 Y CB -0.686 37.412 38.460 -0.603 0.000 1.146 17 Y HN 0.402 nan 8.280 nan 0.000 0.524 18 H N 0.816 119.580 119.070 -0.510 0.000 2.692 18 H HA -0.204 4.353 4.556 0.002 0.000 0.316 18 H C -0.176 175.036 175.328 -0.194 0.000 1.176 18 H CA 0.744 56.290 56.048 -0.836 0.000 1.142 18 H CB -1.275 28.038 29.762 -0.748 0.000 1.475 18 H HN 0.466 nan 8.280 nan 0.000 0.423 19 K N -0.895 119.563 120.400 0.098 0.000 2.642 19 K HA 0.534 4.855 4.320 0.002 0.000 0.290 19 K C -1.192 175.559 176.600 0.251 0.000 1.006 19 K CA -1.104 55.324 56.287 0.235 0.000 0.869 19 K CB 1.553 34.191 32.500 0.231 0.000 1.499 19 K HN 0.005 nan 8.250 nan 0.000 0.403 20 L N 1.413 122.720 121.223 0.139 0.000 2.436 20 L HA 0.382 4.723 4.340 0.002 0.000 0.265 20 L C -2.067 174.792 176.870 -0.019 0.000 1.168 20 L CA -1.943 52.903 54.840 0.010 0.000 0.815 20 L CB 0.581 42.579 42.059 -0.102 0.000 1.109 20 L HN 0.544 nan 8.230 nan 0.000 0.462 21 P HA -0.047 nan 4.420 nan 0.000 0.269 21 P C -0.284 176.903 177.300 -0.188 0.000 1.217 21 P CA -0.131 62.492 63.100 -0.796 0.000 0.783 21 P CB 0.407 31.689 31.700 -0.695 0.000 0.898 22 D N 0.641 120.938 120.400 -0.172 0.000 2.392 22 D HA -0.095 4.546 4.640 0.002 0.000 0.228 22 D C 0.761 177.014 176.300 -0.078 0.000 1.003 22 D CA 0.772 54.734 54.000 -0.063 0.000 0.917 22 D CB -0.369 40.399 40.800 -0.053 0.000 0.890 22 D HN 0.503 nan 8.370 nan 0.000 0.532 23 N N -0.118 118.489 118.700 -0.155 0.000 2.276 23 N HA -0.089 4.652 4.740 0.002 0.000 0.212 23 N C -0.387 174.900 175.510 -0.370 0.000 1.127 23 N CA -0.183 52.713 53.050 -0.257 0.000 0.834 23 N CB 0.070 38.365 38.487 -0.320 0.000 1.014 23 N HN 0.105 nan 8.380 nan 0.000 0.491 24 Y N 1.251 121.510 120.300 -0.069 0.000 2.409 24 Y HA 0.490 5.041 4.550 0.002 0.000 0.339 24 Y C 0.573 176.447 175.900 -0.042 0.000 1.033 24 Y CA -1.107 56.962 58.100 -0.052 0.000 1.094 24 Y CB 1.646 40.092 38.460 -0.023 0.000 1.210 24 Y HN -0.032 nan 8.280 nan 0.000 0.456 25 I N -1.464 119.158 120.570 0.087 0.000 2.686 25 I HA 0.668 4.839 4.170 0.002 0.000 0.295 25 I C -0.014 176.117 176.117 0.024 0.000 1.114 25 I CA -1.090 60.230 61.300 0.032 0.000 1.038 25 I CB 0.700 38.678 38.000 -0.037 0.000 1.238 25 I HN 0.745 nan 8.210 nan 0.000 0.420 26 T N 0.602 115.186 114.554 0.049 0.000 2.802 26 T HA 0.285 4.636 4.350 0.002 0.000 0.305 26 T C 1.056 175.781 174.700 0.041 0.000 1.053 26 T CA 0.302 62.436 62.100 0.058 0.000 1.058 26 T CB 0.405 69.320 68.868 0.078 0.000 0.988 26 T HN 0.881 nan 8.240 nan 0.000 0.539 27 K N 0.841 121.295 120.400 0.091 0.000 2.074 27 K HA -0.113 4.208 4.320 0.002 0.000 0.209 27 K C 2.786 179.518 176.600 0.220 0.000 1.048 27 K CA 1.707 58.114 56.287 0.200 0.000 0.926 27 K CB -0.414 32.251 32.500 0.274 0.000 0.713 27 K HN 0.529 nan 8.250 nan 0.000 0.444 28 S N 1.058 116.845 115.700 0.146 0.000 2.355 28 S HA -0.140 4.331 4.470 0.002 0.000 0.222 28 S C 1.803 176.469 174.600 0.110 0.000 1.031 28 S CA 1.193 59.467 58.200 0.122 0.000 0.993 28 S CB -0.131 63.121 63.200 0.087 0.000 0.859 28 S HN 0.313 nan 8.310 nan 0.000 0.453 29 E N 1.259 121.510 120.200 0.085 0.000 2.058 29 E HA -0.170 4.182 4.350 0.002 0.000 0.194 29 E C 2.370 179.015 176.600 0.075 0.000 0.997 29 E CA 1.135 57.574 56.400 0.065 0.000 0.801 29 E CB -0.293 29.434 29.700 0.044 0.000 0.746 29 E HN 0.495 nan 8.360 nan 0.000 0.450 30 A N 1.276 124.140 122.820 0.074 0.000 1.883 30 A HA -0.306 4.015 4.320 0.002 0.000 0.217 30 A C 2.083 179.825 177.584 0.263 0.000 1.186 30 A CA 1.817 53.911 52.037 0.094 0.000 0.624 30 A CB -0.631 18.311 19.000 -0.096 0.000 0.822 30 A HN 0.221 nan 8.150 nan 0.000 0.444 31 Q N -0.706 119.279 119.800 0.308 0.000 2.096 31 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 31 Q C 2.319 178.404 176.000 0.141 0.000 0.982 31 Q CA 1.448 57.391 55.803 0.234 0.000 0.850 31 Q CB -0.424 28.418 28.738 0.174 0.000 0.901 31 Q HN 0.688 nan 8.270 nan 0.000 0.422 32 A N 0.551 123.436 122.820 0.110 0.000 2.067 32 A HA -0.084 4.237 4.320 0.002 0.000 0.219 32 A C 1.822 179.449 177.584 0.072 0.000 1.158 32 A CA 0.880 52.963 52.037 0.076 0.000 0.661 32 A CB -0.308 18.728 19.000 0.060 0.000 0.801 32 A HN 0.286 nan 8.150 nan 0.000 0.452 33 L N -1.610 119.664 121.223 0.086 0.000 2.591 33 L HA 0.254 4.595 4.340 0.002 0.000 0.228 33 L C 1.498 178.422 176.870 0.090 0.000 1.133 33 L CA 0.626 55.510 54.840 0.073 0.000 0.880 33 L CB 0.152 42.245 42.059 0.056 0.000 1.033 33 L HN 0.534 nan 8.230 nan 0.000 0.450 34 G N -1.476 107.393 108.800 0.116 0.000 2.154 34 G HA2 -0.270 3.691 3.960 0.002 0.000 0.186 34 G HA3 -0.270 3.691 3.960 0.002 0.000 0.186 34 G C -0.291 174.712 174.900 0.171 0.000 1.000 34 G CA -0.564 44.602 45.100 0.109 0.000 0.664 34 G HN 0.221 nan 8.290 nan 0.000 0.513 35 W N 1.279 122.582 121.300 0.006 0.000 2.253 35 W HA 0.549 5.210 4.660 0.002 0.000 0.322 35 W C -0.186 176.339 176.519 0.009 0.000 1.342 35 W CA -0.460 56.886 57.345 0.003 0.000 1.218 35 W CB 1.087 30.547 29.460 -0.000 0.000 1.205 35 W HN 0.286 nan 8.180 nan 0.000 0.551 36 V N 9.302 128.995 119.914 -0.367 0.000 2.340 36 V HA 0.269 4.390 4.120 0.002 0.000 0.277 36 V C 1.089 176.757 176.094 -0.709 0.000 1.017 36 V CA -0.144 61.877 62.300 -0.466 0.000 0.820 36 V CB 0.090 31.800 31.823 -0.189 0.000 1.028 36 V HN 0.909 nan 8.190 nan 0.000 0.436 37 A N 4.211 126.352 122.820 -1.131 0.000 1.894 37 A HA -0.241 4.080 4.320 0.002 0.000 0.220 37 A C 2.408 179.876 177.584 -0.195 0.000 1.237 37 A CA 2.932 54.467 52.037 -0.836 0.000 0.660 37 A CB -0.749 17.847 19.000 -0.674 0.000 0.835 37 A HN 1.047 nan 8.150 nan 0.000 0.461 38 S N -0.193 115.441 115.700 -0.110 0.000 2.400 38 S HA -0.220 4.251 4.470 0.002 0.000 0.232 38 S C 1.759 176.478 174.600 0.198 0.000 1.025 38 S CA 1.678 59.925 58.200 0.079 0.000 0.993 38 S CB -0.382 62.826 63.200 0.013 0.000 0.808 38 S HN 0.648 nan 8.310 nan 0.000 0.478 39 K N 1.025 121.453 120.400 0.047 0.000 2.217 39 K HA 0.136 4.457 4.320 0.002 0.000 0.202 39 K C 1.242 177.763 176.600 -0.131 0.000 1.051 39 K CA 0.470 56.777 56.287 0.033 0.000 0.952 39 K CB -0.613 31.876 32.500 -0.020 0.000 0.736 39 K HN 0.573 nan 8.250 nan 0.000 0.453 40 G N 2.924 111.614 108.800 -0.183 0.000 2.272 40 G HA2 -0.227 3.734 3.960 0.002 0.000 0.280 40 G HA3 -0.227 3.734 3.960 0.002 0.000 0.280 40 G C -0.034 174.774 174.900 -0.152 0.000 1.067 40 G CA 0.538 45.397 45.100 -0.403 0.000 0.902 40 G HN 0.490 nan 8.290 nan 0.000 0.500 41 N N -0.472 118.274 118.700 0.077 0.000 2.238 41 N HA 0.214 4.955 4.740 0.002 0.000 0.222 41 N C 1.662 177.304 175.510 0.221 0.000 1.133 41 N CA 0.126 53.242 53.050 0.110 0.000 0.854 41 N CB 0.196 38.733 38.487 0.083 0.000 1.041 41 N HN 0.419 nan 8.380 nan 0.000 0.510 42 L N 1.005 122.417 121.223 0.315 0.000 2.043 42 L HA -0.047 4.294 4.340 0.002 0.000 0.212 42 L C 2.192 179.084 176.870 0.038 0.000 1.075 42 L CA 2.012 56.887 54.840 0.058 0.000 0.752 42 L CB -0.882 40.983 42.059 -0.324 0.000 0.891 42 L HN 0.308 nan 8.230 nan 0.000 0.432 43 A N -1.203 121.662 122.820 0.074 0.000 2.014 43 A HA -0.148 4.173 4.320 0.002 0.000 0.218 43 A C 1.862 179.450 177.584 0.007 0.000 1.163 43 A CA 1.444 53.493 52.037 0.021 0.000 0.652 43 A CB -0.649 18.339 19.000 -0.020 0.000 0.808 43 A HN 0.555 nan 8.150 nan 0.000 0.449 44 D N 0.196 120.610 120.400 0.023 0.000 2.084 44 D HA -0.135 4.506 4.640 0.002 0.000 0.194 44 D C 2.157 178.472 176.300 0.026 0.000 0.990 44 D CA 2.117 56.129 54.000 0.020 0.000 0.826 44 D CB -0.775 40.042 40.800 0.027 0.000 0.971 44 D HN 0.487 nan 8.370 nan 0.000 0.453 45 V N -1.788 118.155 119.914 0.048 0.000 2.951 45 V HA 0.364 4.485 4.120 0.002 0.000 0.255 45 V C 1.063 177.169 176.094 0.019 0.000 1.088 45 V CA 0.900 63.228 62.300 0.046 0.000 1.109 45 V CB -0.499 31.375 31.823 0.085 0.000 0.724 45 V HN 0.138 nan 8.190 nan 0.000 0.471 46 A N 1.714 124.532 122.820 -0.003 0.000 3.216 46 A HA 0.668 4.989 4.320 0.002 0.000 0.321 46 A C -2.779 174.781 177.584 -0.040 0.000 1.042 46 A CA -1.347 50.671 52.037 -0.031 0.000 0.838 46 A CB 0.079 19.041 19.000 -0.064 0.000 1.136 46 A HN 0.363 nan 8.150 nan 0.000 0.483 47 P HA 0.139 nan 4.420 nan 0.000 0.262 47 P C 1.111 178.376 177.300 -0.058 0.000 1.182 47 P CA 2.036 65.112 63.100 -0.040 0.000 0.761 47 P CB 0.663 32.343 31.700 -0.034 0.000 0.795 48 G N 1.817 110.575 108.800 -0.070 0.000 2.166 48 G HA2 -0.239 3.722 3.960 0.002 0.000 0.260 48 G HA3 -0.239 3.722 3.960 0.002 0.000 0.260 48 G C 0.130 174.957 174.900 -0.122 0.000 0.986 48 G CA 0.121 45.165 45.100 -0.094 0.000 0.683 48 G HN 0.582 nan 8.290 nan 0.000 0.527 49 K N 0.105 120.442 120.400 -0.105 0.000 2.123 49 K HA 0.715 5.036 4.320 0.002 0.000 0.248 49 K C -0.251 176.265 176.600 -0.140 0.000 0.969 49 K CA -0.466 55.726 56.287 -0.158 0.000 0.882 49 K CB 1.889 34.307 32.500 -0.138 0.000 1.080 49 K HN 0.116 nan 8.250 nan 0.000 0.441 50 S N 0.970 116.513 115.700 -0.262 0.000 2.568 50 S HA 0.458 4.929 4.470 0.002 0.000 0.293 50 S C -0.124 174.370 174.600 -0.176 0.000 1.089 50 S CA -0.859 57.198 58.200 -0.239 0.000 0.945 50 S CB 1.102 64.141 63.200 -0.268 0.000 1.077 50 S HN 0.339 nan 8.310 nan 0.000 0.485 51 I N 2.571 122.991 120.570 -0.250 0.000 2.533 51 I HA 0.489 4.660 4.170 0.002 0.000 0.284 51 I C 0.884 177.082 176.117 0.134 0.000 1.109 51 I CA 0.628 61.831 61.300 -0.162 0.000 1.412 51 I CB -0.179 37.650 38.000 -0.284 0.000 1.396 51 I HN 0.818 nan 8.210 nan 0.000 0.543 52 G N 2.762 111.672 108.800 0.183 0.000 2.616 52 G HA2 0.512 4.474 3.960 0.002 0.000 0.294 52 G HA3 0.512 4.474 3.960 0.002 0.000 0.294 52 G C 0.003 174.978 174.900 0.125 0.000 1.489 52 G CA 0.135 45.325 45.100 0.150 0.000 0.836 52 G HN 0.914 nan 8.290 nan 0.000 0.527 53 G N 0.087 108.970 108.800 0.138 0.000 2.253 53 G HA2 -0.195 3.767 3.960 0.002 0.000 0.209 53 G HA3 -0.195 3.767 3.960 0.002 0.000 0.209 53 G C 0.006 174.978 174.900 0.121 0.000 0.997 53 G CA 0.339 45.542 45.100 0.171 0.000 0.640 53 G HN 0.801 nan 8.290 nan 0.000 0.496 54 D N 0.749 121.213 120.400 0.106 0.000 2.362 54 D HA 0.382 5.023 4.640 0.002 0.000 0.242 54 D C 1.247 177.591 176.300 0.074 0.000 1.132 54 D CA -0.140 53.914 54.000 0.090 0.000 0.907 54 D CB 1.013 41.877 40.800 0.107 0.000 1.195 54 D HN 0.313 nan 8.370 nan 0.000 0.429 55 I N 1.115 121.719 120.570 0.057 0.000 2.845 55 I HA -0.163 4.008 4.170 0.002 0.000 0.296 55 I C 0.325 176.508 176.117 0.110 0.000 1.216 55 I CA 0.568 61.898 61.300 0.050 0.000 1.438 55 I CB 0.113 38.123 38.000 0.017 0.000 1.342 55 I HN 0.180 nan 8.210 nan 0.000 0.577 56 F N 5.764 125.697 119.950 -0.027 0.000 2.347 56 F HA 0.302 4.830 4.527 0.002 0.000 0.366 56 F C 1.000 176.774 175.800 -0.044 0.000 1.107 56 F CA -0.317 57.660 58.000 -0.038 0.000 1.058 56 F CB 1.237 40.218 39.000 -0.033 0.000 1.236 56 F HN 0.374 nan 8.300 nan 0.000 0.456 57 S N 3.842 119.189 115.700 -0.587 0.000 2.603 57 S HA -0.090 4.381 4.470 0.002 0.000 0.220 57 S C 0.534 174.769 174.600 -0.609 0.000 0.967 57 S CA 0.434 58.363 58.200 -0.452 0.000 0.920 57 S CB -0.839 62.165 63.200 -0.326 0.000 0.773 57 S HN 0.766 nan 8.310 nan 0.000 0.529 58 N N 1.843 119.815 118.700 -1.213 0.000 2.686 58 N HA -0.211 4.530 4.740 0.002 0.000 0.261 58 N C 0.517 175.747 175.510 -0.468 0.000 1.001 58 N CA 0.317 52.872 53.050 -0.825 0.000 0.764 58 N CB -0.935 37.267 38.487 -0.475 0.000 0.898 58 N HN 0.461 nan 8.380 nan 0.000 0.544 59 R N 0.109 120.328 120.500 -0.468 0.000 2.148 59 R HA -0.013 4.328 4.340 0.002 0.000 0.223 59 R C 0.860 177.056 176.300 -0.174 0.000 1.088 59 R CA 1.035 56.967 56.100 -0.280 0.000 0.985 59 R CB 0.071 30.212 30.300 -0.265 0.000 0.880 59 R HN 0.386 nan 8.270 nan 0.000 0.451 60 E N -0.230 119.886 120.200 -0.141 0.000 2.479 60 E HA 0.048 4.399 4.350 0.002 0.000 0.193 60 E C 0.934 177.489 176.600 -0.074 0.000 1.049 60 E CA 0.497 56.858 56.400 -0.064 0.000 0.870 60 E CB 0.625 30.334 29.700 0.015 0.000 0.944 60 E HN 0.470 nan 8.360 nan 0.000 0.492 61 G N 2.448 111.170 108.800 -0.131 0.000 2.225 61 G HA2 -0.374 3.587 3.960 0.002 0.000 0.267 61 G HA3 -0.374 3.587 3.960 0.002 0.000 0.267 61 G C 0.924 175.733 174.900 -0.151 0.000 1.024 61 G CA 1.078 46.096 45.100 -0.137 0.000 0.784 61 G HN 0.312 nan 8.290 nan 0.000 0.507 62 K N -0.998 119.290 120.400 -0.187 0.000 2.228 62 K HA 0.228 4.549 4.320 0.002 0.000 0.202 62 K C 1.419 177.781 176.600 -0.397 0.000 1.051 62 K CA 0.404 56.581 56.287 -0.184 0.000 0.960 62 K CB 0.107 32.617 32.500 0.017 0.000 0.743 62 K HN 0.481 nan 8.250 nan 0.000 0.458 63 L N 2.875 123.695 121.223 -0.672 0.000 2.418 63 L HA 0.227 4.568 4.340 0.002 0.000 0.265 63 L C -2.126 174.527 176.870 -0.362 0.000 1.143 63 L CA -2.379 51.924 54.840 -0.895 0.000 0.809 63 L CB 0.127 41.190 42.059 -1.659 0.000 1.124 63 L HN -0.076 nan 8.230 nan 0.000 0.456 64 P HA 0.096 nan 4.420 nan 0.000 0.271 64 P C -0.294 177.150 177.300 0.241 0.000 1.226 64 P CA -0.094 63.067 63.100 0.100 0.000 0.765 64 P CB 0.817 32.625 31.700 0.180 0.000 0.835 65 G N 2.552 111.435 108.800 0.137 0.000 2.412 65 G HA2 0.574 4.535 3.960 0.002 0.000 0.318 65 G HA3 0.574 4.535 3.960 0.002 0.000 0.318 65 G C -1.033 173.906 174.900 0.065 0.000 1.146 65 G CA -0.502 44.681 45.100 0.138 0.000 0.882 65 G HN 0.516 nan 8.290 nan 0.000 0.501 66 K N 0.335 120.747 120.400 0.021 0.000 2.542 66 K HA 0.379 4.700 4.320 0.002 0.000 0.259 66 K C -0.303 176.274 176.600 -0.039 0.000 0.932 66 K CA -0.593 55.684 56.287 -0.017 0.000 0.820 66 K CB 1.721 34.198 32.500 -0.039 0.000 1.345 66 K HN 0.499 nan 8.250 nan 0.000 0.432 67 S N 1.017 116.696 115.700 -0.034 0.000 2.563 67 S HA 0.215 4.686 4.470 0.002 0.000 0.294 67 S C 1.104 175.667 174.600 -0.062 0.000 1.279 67 S CA 1.213 59.389 58.200 -0.041 0.000 1.069 67 S CB 0.596 63.777 63.200 -0.032 0.000 0.828 67 S HN 0.956 nan 8.310 nan 0.000 0.497 68 G N 2.781 111.538 108.800 -0.072 0.000 2.268 68 G HA2 -0.269 3.692 3.960 0.002 0.000 0.240 68 G HA3 -0.269 3.692 3.960 0.002 0.000 0.240 68 G C 0.169 174.981 174.900 -0.147 0.000 1.010 68 G CA 0.143 45.186 45.100 -0.095 0.000 0.618 68 G HN 0.738 nan 8.290 nan 0.000 0.516 69 R N 1.948 122.346 120.500 -0.170 0.000 2.265 69 R HA 0.541 4.882 4.340 0.002 0.000 0.314 69 R C 0.306 176.437 176.300 -0.281 0.000 1.053 69 R CA 0.595 56.520 56.100 -0.292 0.000 0.931 69 R CB 0.431 30.523 30.300 -0.346 0.000 1.024 69 R HN 0.371 nan 8.270 nan 0.000 0.457 70 T N 0.528 114.878 114.554 -0.341 0.000 2.932 70 T HA 0.514 4.865 4.350 0.002 0.000 0.289 70 T C -0.649 173.827 174.700 -0.374 0.000 1.039 70 T CA -0.782 61.177 62.100 -0.236 0.000 1.024 70 T CB 1.170 69.951 68.868 -0.146 0.000 1.090 70 T HN 0.567 nan 8.240 nan 0.000 0.496 71 W N 0.169 121.390 121.300 -0.131 0.000 2.736 71 W HA 0.750 5.411 4.660 0.002 0.000 0.355 71 W C 0.505 176.910 176.519 -0.189 0.000 1.102 71 W CA -1.048 56.208 57.345 -0.148 0.000 1.164 71 W CB 1.887 31.355 29.460 0.012 0.000 1.422 71 W HN 0.557 nan 8.180 nan 0.000 0.572 72 R N 0.787 121.195 120.500 -0.153 0.000 2.836 72 R HA 0.497 4.838 4.340 0.002 0.000 0.269 72 R C -1.036 175.058 176.300 -0.343 0.000 1.010 72 R CA -1.140 54.764 56.100 -0.326 0.000 0.930 72 R CB 2.677 32.577 30.300 -0.666 0.000 1.218 72 R HN 0.637 nan 8.270 nan 0.000 0.473 73 E N 0.225 120.364 120.200 -0.100 0.000 2.393 73 E HA 0.813 5.164 4.350 0.002 0.000 0.273 73 E C -1.738 174.944 176.600 0.136 0.000 0.918 73 E CA -1.170 55.242 56.400 0.020 0.000 0.773 73 E CB 2.337 32.069 29.700 0.053 0.000 1.275 73 E HN 0.593 nan 8.360 nan 0.000 0.451 74 A N 1.803 124.708 122.820 0.142 0.000 2.574 74 A HA 0.484 4.805 4.320 0.002 0.000 0.297 74 A C -1.602 176.045 177.584 0.106 0.000 1.062 74 A CA -0.952 51.122 52.037 0.062 0.000 0.686 74 A CB 1.494 20.358 19.000 -0.228 0.000 1.285 74 A HN 0.629 nan 8.150 nan 0.000 0.403 75 D N 0.957 121.464 120.400 0.178 0.000 2.341 75 D HA 0.522 5.163 4.640 0.002 0.000 0.245 75 D C -0.078 176.313 176.300 0.151 0.000 1.106 75 D CA 0.492 54.579 54.000 0.144 0.000 0.905 75 D CB 0.771 41.618 40.800 0.079 0.000 1.202 75 D HN 0.302 nan 8.370 nan 0.000 0.426 76 I N 2.014 122.587 120.570 0.006 0.000 2.785 76 I HA 0.197 4.369 4.170 0.002 0.000 0.302 76 I C 0.337 176.384 176.117 -0.117 0.000 1.069 76 I CA -0.576 60.626 61.300 -0.163 0.000 1.045 76 I CB 1.737 39.331 38.000 -0.677 0.000 1.236 76 I HN 0.371 nan 8.210 nan 0.000 0.429 77 N N 2.164 120.792 118.700 -0.119 0.000 2.800 77 N HA -0.287 4.454 4.740 0.002 0.000 0.250 77 N C -0.537 174.974 175.510 0.002 0.000 1.078 77 N CA 0.780 53.789 53.050 -0.068 0.000 0.804 77 N CB -1.655 36.793 38.487 -0.065 0.000 1.135 77 N HN 0.639 nan 8.380 nan 0.000 0.565 78 Y N 0.551 120.803 120.300 -0.079 0.000 2.308 78 Y HA 0.443 4.994 4.550 0.002 0.000 0.329 78 Y C 1.461 177.308 175.900 -0.089 0.000 1.111 78 Y CA 0.678 58.739 58.100 -0.065 0.000 1.179 78 Y CB 1.102 39.529 38.460 -0.054 0.000 1.201 78 Y HN 0.004 nan 8.280 nan 0.000 0.483 79 T N 2.158 116.152 114.554 -0.933 0.000 3.280 79 T HA 0.187 4.538 4.350 0.002 0.000 0.256 79 T C -0.509 173.617 174.700 -0.958 0.000 0.995 79 T CA 0.595 62.270 62.100 -0.708 0.000 1.144 79 T CB -0.042 68.607 68.868 -0.364 0.000 1.140 79 T HN 0.628 nan 8.240 nan 0.000 0.423 80 S N -0.789 114.331 115.700 -0.966 0.000 2.643 80 S HA 0.707 5.178 4.470 0.002 0.000 0.270 80 S C 0.167 174.608 174.600 -0.265 0.000 1.166 80 S CA -0.018 57.876 58.200 -0.510 0.000 0.815 80 S CB 1.411 64.467 63.200 -0.240 0.000 1.139 80 S HN 1.139 nan 8.310 nan 0.000 0.472 81 G N 0.384 109.153 108.800 -0.052 0.000 2.542 81 G HA2 -0.054 3.907 3.960 0.002 0.000 0.235 81 G HA3 -0.054 3.907 3.960 0.002 0.000 0.235 81 G C -0.715 174.177 174.900 -0.014 0.000 1.286 81 G CA -0.258 44.778 45.100 -0.106 0.000 0.904 81 G HN 1.101 nan 8.290 nan 0.000 0.577 82 F N 2.038 122.121 119.950 0.221 0.000 2.418 82 F HA 0.532 5.060 4.527 0.002 0.000 0.341 82 F C 1.780 177.751 175.800 0.284 0.000 1.120 82 F CA -0.134 57.999 58.000 0.221 0.000 1.232 82 F CB 0.609 39.684 39.000 0.124 0.000 1.175 82 F HN 0.445 nan 8.300 nan 0.000 0.569 83 R N 1.902 122.636 120.500 0.390 0.000 2.734 83 R HA 0.055 4.396 4.340 0.002 0.000 0.266 83 R C 0.181 176.609 176.300 0.215 0.000 1.044 83 R CA -0.342 55.911 56.100 0.255 0.000 1.128 83 R CB 0.171 30.561 30.300 0.150 0.000 1.010 83 R HN 0.725 nan 8.270 nan 0.000 0.461 84 N N -0.756 118.056 118.700 0.186 0.000 2.593 84 N HA 0.041 4.783 4.740 0.002 0.000 0.304 84 N C 0.031 175.562 175.510 0.036 0.000 1.296 84 N CA -0.667 52.447 53.050 0.106 0.000 0.950 84 N CB 0.425 38.986 38.487 0.123 0.000 1.127 84 N HN 0.448 nan 8.380 nan 0.000 0.587 85 S N -2.874 112.832 115.700 0.010 0.000 2.575 85 S HA 0.225 4.696 4.470 0.002 0.000 0.237 85 S C -0.785 173.819 174.600 0.007 0.000 0.975 85 S CA -0.684 57.513 58.200 -0.005 0.000 0.960 85 S CB -0.587 62.596 63.200 -0.028 0.000 0.822 85 S HN 0.464 nan 8.310 nan 0.000 0.472 86 D N 2.586 123.012 120.400 0.043 0.000 2.198 86 D HA 0.508 5.149 4.640 0.002 0.000 0.245 86 D C 0.105 176.439 176.300 0.057 0.000 1.079 86 D CA -0.222 53.838 54.000 0.099 0.000 0.854 86 D CB 1.051 41.902 40.800 0.084 0.000 1.148 86 D HN 0.157 nan 8.370 nan 0.000 0.456 87 R N 1.278 121.844 120.500 0.111 0.000 2.774 87 R HA 0.577 4.918 4.340 0.002 0.000 0.272 87 R C -0.715 175.757 176.300 0.287 0.000 1.000 87 R CA -0.866 55.294 56.100 0.100 0.000 0.906 87 R CB 2.048 32.330 30.300 -0.030 0.000 1.227 87 R HN 0.456 nan 8.270 nan 0.000 0.468 88 I N 2.036 122.746 120.570 0.234 0.000 2.433 88 I HA 0.378 4.549 4.170 0.002 0.000 0.292 88 I C -1.199 175.080 176.117 0.271 0.000 1.001 88 I CA -0.948 60.549 61.300 0.328 0.000 1.119 88 I CB 1.110 39.294 38.000 0.307 0.000 1.289 88 I HN 0.206 nan 8.210 nan 0.000 0.438 89 L N 8.551 129.936 121.223 0.271 0.000 2.333 89 L HA 0.487 4.828 4.340 0.002 0.000 0.280 89 L C -1.049 176.108 176.870 0.479 0.000 1.004 89 L CA -0.712 54.219 54.840 0.153 0.000 0.820 89 L CB 0.954 42.876 42.059 -0.228 0.000 1.247 89 L HN 0.592 nan 8.230 nan 0.000 0.416 90 Y N 0.103 120.640 120.300 0.394 0.000 2.433 90 Y HA 0.707 5.258 4.550 0.002 0.000 0.337 90 Y C -0.013 175.972 175.900 0.141 0.000 1.026 90 Y CA -1.290 57.028 58.100 0.364 0.000 1.037 90 Y CB 1.299 39.923 38.460 0.273 0.000 1.245 90 Y HN 0.587 nan 8.280 nan 0.000 0.443 91 S N 0.887 116.430 115.700 -0.260 0.000 2.693 91 S HA 0.324 4.795 4.470 0.002 0.000 0.276 91 S C 0.886 174.973 174.600 -0.856 0.000 1.192 91 S CA -0.097 57.536 58.200 -0.946 0.000 0.994 91 S CB 1.210 63.395 63.200 -1.692 0.000 1.012 91 S HN 1.024 nan 8.310 nan 0.000 0.550 92 S N 0.343 115.543 115.700 -0.834 0.000 2.419 92 S HA -0.140 4.331 4.470 0.002 0.000 0.233 92 S C 0.838 174.862 174.600 -0.960 0.000 1.016 92 S CA 1.080 58.791 58.200 -0.816 0.000 0.974 92 S CB -0.809 62.092 63.200 -0.498 0.000 0.786 92 S HN 0.913 nan 8.310 nan 0.000 0.492 93 D N -0.860 119.096 120.400 -0.739 0.000 2.491 93 D HA 0.061 4.702 4.640 0.002 0.000 0.228 93 D C -0.491 175.622 176.300 -0.312 0.000 1.183 93 D CA -0.737 52.975 54.000 -0.481 0.000 0.827 93 D CB -1.278 39.372 40.800 -0.250 0.000 0.989 93 D HN 0.605 nan 8.370 nan 0.000 0.494 94 W N 0.179 121.406 121.300 -0.122 0.000 4.435 94 W HA -0.233 4.428 4.660 0.002 0.000 0.351 94 W C -0.328 176.215 176.519 0.040 0.000 1.319 94 W CA -0.387 56.943 57.345 -0.025 0.000 0.791 94 W CB -2.336 27.108 29.460 -0.027 0.000 2.419 94 W HN 0.084 nan 8.180 nan 0.000 1.406 95 L N 1.396 122.672 121.223 0.089 0.000 2.397 95 L HA 0.471 4.812 4.340 0.002 0.000 0.271 95 L C 0.905 178.021 176.870 0.410 0.000 1.148 95 L CA -0.223 54.752 54.840 0.224 0.000 0.825 95 L CB 0.304 42.531 42.059 0.281 0.000 1.117 95 L HN -0.042 nan 8.230 nan 0.000 0.456 96 I N 2.331 123.109 120.570 0.347 0.000 2.534 96 I HA 0.369 4.540 4.170 0.002 0.000 0.288 96 I C -1.094 175.130 176.117 0.179 0.000 1.077 96 I CA -0.584 60.940 61.300 0.373 0.000 1.051 96 I CB 1.841 40.004 38.000 0.271 0.000 1.234 96 I HN 0.374 nan 8.210 nan 0.000 0.425 97 Y N 4.664 125.097 120.300 0.221 0.000 2.633 97 Y HA 0.622 5.173 4.550 0.001 0.000 0.339 97 Y C -0.197 175.782 175.900 0.132 0.000 1.045 97 Y CA -0.741 57.430 58.100 0.119 0.000 1.098 97 Y CB 2.239 40.699 38.460 -0.001 0.000 1.296 97 Y HN 0.450 nan 8.280 nan 0.000 0.494 98 K N -0.766 119.779 120.400 0.242 0.000 2.466 98 K HA 0.832 5.153 4.320 0.002 0.000 0.260 98 K C -1.565 175.109 176.600 0.124 0.000 1.011 98 K CA -0.982 55.392 56.287 0.145 0.000 0.871 98 K CB 2.406 34.694 32.500 -0.354 0.000 1.404 98 K HN 0.549 nan 8.250 nan 0.000 0.450 99 T N -0.232 114.342 114.554 0.033 0.000 2.993 99 T HA 0.313 4.664 4.350 0.002 0.000 0.312 99 T C -0.446 174.215 174.700 -0.065 0.000 1.115 99 T CA -0.319 61.682 62.100 -0.165 0.000 1.027 99 T CB 1.485 70.065 68.868 -0.480 0.000 1.116 99 T HN 0.777 nan 8.240 nan 0.000 0.464 100 T N -0.178 114.320 114.554 -0.092 0.000 3.145 100 T HA 0.273 4.624 4.350 0.002 0.000 0.281 100 T C 0.085 174.766 174.700 -0.031 0.000 1.003 100 T CA -0.031 62.074 62.100 0.009 0.000 0.901 100 T CB -0.075 68.815 68.868 0.037 0.000 1.112 100 T HN 0.617 nan 8.240 nan 0.000 0.535 101 D N 0.096 120.436 120.400 -0.099 0.000 2.819 101 D HA 0.096 4.737 4.640 0.002 0.000 0.326 101 D C 0.138 176.431 176.300 -0.012 0.000 1.408 101 D CA -0.673 53.296 54.000 -0.052 0.000 0.811 101 D CB -1.376 39.384 40.800 -0.066 0.000 1.148 101 D HN 0.531 nan 8.370 nan 0.000 0.457 102 H N 0.946 119.893 119.070 -0.205 0.000 2.672 102 H HA -0.287 4.270 4.556 0.002 0.000 0.325 102 H C -0.503 174.795 175.328 -0.049 0.000 1.158 102 H CA 0.818 56.748 56.048 -0.196 0.000 1.134 102 H CB -1.280 28.484 29.762 0.002 0.000 1.553 102 H HN 0.411 nan 8.280 nan 0.000 0.419 103 Y N -2.551 117.599 120.300 -0.250 0.000 4.881 103 Y HA -0.433 4.118 4.550 0.002 0.000 0.241 103 Y C 1.818 177.474 175.900 -0.408 0.000 0.985 103 Y CA 1.419 59.255 58.100 -0.440 0.000 1.976 103 Y CB -2.006 36.426 38.460 -0.046 0.000 1.528 103 Y HN 0.541 nan 8.280 nan 0.000 0.581 104 Q N 0.481 120.176 119.800 -0.175 0.000 2.030 104 Q HA -0.099 4.243 4.340 0.002 0.000 0.204 104 Q C 1.157 177.049 176.000 -0.181 0.000 0.986 104 Q CA 1.921 57.658 55.803 -0.111 0.000 0.843 104 Q CB -0.033 28.669 28.738 -0.060 0.000 0.904 104 Q HN 0.658 nan 8.270 nan 0.000 0.420 105 T N -2.343 112.011 114.554 -0.334 0.000 2.906 105 T HA 0.640 4.991 4.350 0.002 0.000 0.295 105 T C -0.929 173.463 174.700 -0.512 0.000 1.061 105 T CA -0.847 61.102 62.100 -0.252 0.000 1.000 105 T CB 1.412 70.224 68.868 -0.094 0.000 1.103 105 T HN -0.013 nan 8.240 nan 0.000 0.486 106 F N 0.145 120.108 119.950 0.022 0.000 2.565 106 F HA 0.637 5.165 4.527 0.001 0.000 0.313 106 F C 0.281 176.149 175.800 0.113 0.000 1.091 106 F CA -0.679 57.354 58.000 0.054 0.000 0.915 106 F CB 2.886 41.897 39.000 0.018 0.000 1.208 106 F HN 0.636 nan 8.300 nan 0.000 0.453 107 T N 2.053 116.769 114.554 0.270 0.000 2.807 107 T HA 0.265 4.616 4.350 0.002 0.000 0.279 107 T C -0.619 174.074 174.700 -0.012 0.000 0.993 107 T CA -0.919 61.249 62.100 0.114 0.000 0.970 107 T CB 1.414 70.264 68.868 -0.028 0.000 0.950 107 T HN 0.474 nan 8.240 nan 0.000 0.441 108 K N 3.709 123.952 120.400 -0.262 0.000 2.383 108 K HA 0.247 4.568 4.320 0.002 0.000 0.286 108 K C 1.008 177.398 176.600 -0.350 0.000 1.051 108 K CA -0.137 55.682 56.287 -0.780 0.000 0.974 108 K CB 0.054 32.102 32.500 -0.752 0.000 0.968 108 K HN 0.722 nan 8.250 nan 0.000 0.475 109 I N 0.659 121.064 120.570 -0.274 0.000 4.227 109 I HA 0.273 4.444 4.170 0.002 0.000 0.334 109 I C 0.028 176.109 176.117 -0.060 0.000 1.341 109 I CA -0.616 60.614 61.300 -0.116 0.000 1.123 109 I CB 0.307 38.269 38.000 -0.063 0.000 1.097 109 I HN 0.327 nan 8.210 nan 0.000 0.399 110 R N 0.000 120.463 120.500 -0.062 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.103 56.100 0.006 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535