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 1n0l_1_B DATA FIRST_RESID 1 DATA SEQUENCE VXXXXXXXXX XXPAcTVSNT TVDWQDVEXX XXXXNGNHEK EFTVNXRcPY DATA SEQUENCE NLGTXKVTIT ATNTYNNAIL VQXXXXXSSD GLLVYLYNSN AGNIGTAITL DATA SEQUENCE GTPFTPGKIT GNNADKTISL HAKLGYKXXX XXXXXXPFSA TATLVASYS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.056 176.094 -0.063 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 14 A N 0.735 123.436 122.820 -0.198 0.000 2.386 14 A HA 0.488 4.804 4.320 -0.007 0.000 0.246 14 A C 0.758 178.299 177.584 -0.071 0.000 1.089 14 A CA -0.191 51.664 52.037 -0.302 0.000 0.790 14 A CB -0.071 18.707 19.000 -0.370 0.000 1.042 14 A HN 0.714 nan 8.150 nan 0.000 0.497 15 c N 0.644 119.290 118.600 0.077 0.000 2.727 15 c HA 0.509 5.075 4.570 -0.007 0.000 0.401 15 c C 1.329 175.465 174.090 0.076 0.000 1.294 15 c CA 0.331 56.727 56.329 0.112 0.000 2.134 15 c CB -0.404 42.210 42.510 0.174 0.000 2.724 15 c HN 0.957 nan 8.230 nan 0.000 0.677 16 T N -0.957 113.629 114.554 0.053 0.000 2.908 16 T HA 0.706 5.052 4.350 -0.007 0.000 0.290 16 T C -1.032 173.693 174.700 0.041 0.000 1.034 16 T CA -0.651 61.474 62.100 0.041 0.000 1.010 16 T CB 1.311 70.195 68.868 0.027 0.000 1.068 16 T HN 0.436 nan 8.240 nan 0.000 0.481 17 V N 2.728 122.665 119.914 0.040 0.000 2.483 17 V HA 0.566 4.682 4.120 -0.007 0.000 0.297 17 V C 0.320 176.435 176.094 0.035 0.000 1.027 17 V CA -0.903 61.420 62.300 0.039 0.000 0.855 17 V CB 1.889 33.739 31.823 0.045 0.000 0.995 17 V HN 1.218 nan 8.190 nan 0.000 0.424 18 S N 4.258 119.977 115.700 0.032 0.000 2.545 18 S HA 0.264 4.730 4.470 -0.007 0.000 0.275 18 S C 0.247 174.867 174.600 0.033 0.000 1.299 18 S CA -0.551 57.666 58.200 0.028 0.000 1.048 18 S CB 0.613 63.827 63.200 0.024 0.000 0.938 18 S HN 0.723 nan 8.310 nan 0.000 0.496 19 N N 2.159 120.877 118.700 0.030 0.000 1.920 19 N HA -0.090 4.646 4.740 -0.007 0.000 0.307 19 N C -0.830 174.703 175.510 0.037 0.000 1.305 19 N CA 0.961 54.030 53.050 0.032 0.000 0.800 19 N CB -0.066 38.435 38.487 0.023 0.000 1.035 19 N HN 0.758 nan 8.380 nan 0.000 0.498 20 T N 2.144 116.727 114.554 0.048 0.000 2.921 20 T HA 0.534 4.880 4.350 -0.007 0.000 0.297 20 T C -0.679 174.050 174.700 0.048 0.000 1.013 20 T CA -0.743 61.394 62.100 0.063 0.000 0.990 20 T CB 1.484 70.415 68.868 0.105 0.000 1.023 20 T HN 0.546 nan 8.240 nan 0.000 0.447 21 T N -0.580 113.986 114.554 0.020 0.000 3.032 21 T HA 0.647 4.993 4.350 -0.007 0.000 0.312 21 T C -0.810 173.834 174.700 -0.094 0.000 1.078 21 T CA -0.760 61.324 62.100 -0.027 0.000 1.028 21 T CB 1.392 70.247 68.868 -0.021 0.000 1.091 21 T HN 0.478 nan 8.240 nan 0.000 0.457 22 V N 2.090 121.876 119.914 -0.213 0.000 2.539 22 V HA 0.534 4.650 4.120 -0.007 0.000 0.292 22 V C -0.836 174.983 176.094 -0.459 0.000 1.045 22 V CA -0.314 61.748 62.300 -0.395 0.000 0.945 22 V CB 1.403 32.797 31.823 -0.715 0.000 0.993 22 V HN 1.037 nan 8.190 nan 0.000 0.464 23 D N 4.477 124.572 120.400 -0.507 0.000 2.299 23 D HA 0.503 5.139 4.640 -0.007 0.000 0.243 23 D C -1.210 174.743 176.300 -0.579 0.000 0.982 23 D CA -0.063 53.700 54.000 -0.394 0.000 0.924 23 D CB 1.755 42.439 40.800 -0.194 0.000 1.238 23 D HN 0.550 nan 8.370 nan 0.000 0.484 24 W N 1.002 122.288 121.300 -0.023 0.000 3.259 24 W HA 0.098 4.753 4.660 -0.007 0.000 0.331 24 W C 0.493 176.984 176.519 -0.047 0.000 1.144 24 W CA -0.401 56.942 57.345 -0.004 0.000 1.227 24 W CB 1.720 31.215 29.460 0.059 0.000 1.371 24 W HN 0.265 nan 8.180 nan 0.000 0.491 25 Q N 1.120 121.031 119.800 0.185 0.000 2.165 25 Q HA 0.025 4.361 4.340 -0.007 0.000 0.197 25 Q C 0.272 176.312 176.000 0.065 0.000 0.952 25 Q CA 1.425 57.278 55.803 0.084 0.000 0.848 25 Q CB 0.680 29.454 28.738 0.061 0.000 0.931 25 Q HN 0.618 nan 8.270 nan 0.000 0.470 26 D N -2.716 117.727 120.400 0.073 0.000 2.720 26 D HA 0.032 4.668 4.640 -0.007 0.000 0.230 26 D C -0.775 175.501 176.300 -0.041 0.000 1.057 26 D CA -0.195 53.817 54.000 0.020 0.000 0.793 26 D CB 0.422 41.226 40.800 0.007 0.000 2.805 26 D HN -0.132 nan 8.370 nan 0.000 0.464 27 V N -0.578 119.286 119.914 -0.084 0.000 3.098 27 V HA 0.576 4.692 4.120 -0.007 0.000 0.416 27 V C 0.561 176.585 176.094 -0.117 0.000 1.449 27 V CA 0.733 62.932 62.300 -0.168 0.000 1.486 27 V CB -0.500 31.130 31.823 -0.322 0.000 1.277 27 V HN 1.306 nan 8.190 nan 0.000 0.623 36 G N 1.399 109.975 108.800 -0.373 0.000 3.393 36 G HA2 -0.055 3.901 3.960 -0.007 0.000 0.676 36 G HA3 -0.055 3.901 3.960 -0.007 0.000 0.676 36 G C -1.352 173.503 174.900 -0.075 0.000 1.224 36 G CA -0.983 43.983 45.100 -0.222 0.000 1.109 36 G HN 0.500 nan 8.290 nan 0.000 0.519 37 N N 0.994 119.705 118.700 0.018 0.000 2.296 37 N HA 0.613 5.349 4.740 -0.007 0.000 0.294 37 N C 0.051 175.711 175.510 0.250 0.000 1.033 37 N CA -0.483 52.629 53.050 0.102 0.000 0.839 37 N CB 0.880 39.435 38.487 0.113 0.000 1.395 37 N HN 0.920 nan 8.380 nan 0.000 0.479 38 H N 0.092 119.190 119.070 0.047 0.000 3.113 38 H HA -0.131 4.421 4.556 -0.007 0.000 0.358 38 H C -0.512 174.918 175.328 0.171 0.000 1.239 38 H CA 0.794 56.913 56.048 0.118 0.000 1.199 38 H CB -0.961 28.915 29.762 0.191 0.000 1.577 38 H HN 0.728 nan 8.280 nan 0.000 0.430 39 E N 1.329 121.593 120.200 0.105 0.000 2.537 39 E HA 0.082 4.428 4.350 -0.007 0.000 0.269 39 E C 0.291 177.023 176.600 0.220 0.000 1.038 39 E CA 0.544 56.998 56.400 0.090 0.000 0.977 39 E CB 0.611 30.261 29.700 -0.083 0.000 0.973 39 E HN 0.450 nan 8.360 nan 0.000 0.456 40 K N 1.936 122.524 120.400 0.314 0.000 2.523 40 K HA 0.208 4.524 4.320 -0.007 0.000 0.257 40 K C -1.528 175.341 176.600 0.448 0.000 0.932 40 K CA -0.624 55.855 56.287 0.319 0.000 0.812 40 K CB 1.574 34.219 32.500 0.241 0.000 1.326 40 K HN 0.294 nan 8.250 nan 0.000 0.433 41 E N 3.814 124.198 120.200 0.306 0.000 2.151 41 E HA 0.355 4.701 4.350 -0.007 0.000 0.275 41 E C -1.341 175.381 176.600 0.203 0.000 0.936 41 E CA -0.403 56.109 56.400 0.187 0.000 0.777 41 E CB 0.997 30.765 29.700 0.114 0.000 1.108 41 E HN 0.508 nan 8.360 nan 0.000 0.401 42 F N -0.486 119.414 119.950 -0.082 0.000 2.619 42 F HA 0.610 5.133 4.527 -0.008 0.000 0.308 42 F C -0.512 175.252 175.800 -0.060 0.000 1.097 42 F CA -0.996 56.963 58.000 -0.068 0.000 0.953 42 F CB 1.417 40.378 39.000 -0.065 0.000 1.287 42 F HN 0.139 nan 8.300 nan 0.000 0.446 43 T N 0.263 114.775 114.554 -0.069 0.000 2.908 43 T HA 0.736 5.082 4.350 -0.007 0.000 0.290 43 T C -1.476 173.212 174.700 -0.021 0.000 1.034 43 T CA -0.948 61.066 62.100 -0.144 0.000 1.010 43 T CB 1.765 70.584 68.868 -0.082 0.000 1.068 43 T HN 1.226 nan 8.240 nan 0.000 0.481 44 V N 3.021 122.908 119.914 -0.045 0.000 2.525 44 V HA 0.657 4.773 4.120 -0.007 0.000 0.299 44 V C -1.372 174.722 176.094 0.000 0.000 1.034 44 V CA -0.721 61.591 62.300 0.021 0.000 0.863 44 V CB 1.126 32.980 31.823 0.051 0.000 0.999 44 V HN 1.175 nan 8.190 nan 0.000 0.423 48 c N 2.156 120.780 118.600 0.040 0.000 2.668 48 c HA 0.634 5.200 4.570 -0.007 0.000 0.355 48 c C -2.077 172.036 174.090 0.038 0.000 1.277 48 c CA -1.967 54.391 56.329 0.048 0.000 1.787 48 c CB 1.729 44.269 42.510 0.050 0.000 2.233 48 c HN 0.523 nan 8.230 nan 0.000 0.495 49 P HA 0.025 nan 4.420 nan 0.000 0.266 49 P C 0.060 177.326 177.300 -0.057 0.000 1.193 49 P CA 0.251 63.329 63.100 -0.036 0.000 0.770 49 P CB 0.094 31.720 31.700 -0.123 0.000 0.836 50 Y N 1.786 122.093 120.300 0.011 0.000 2.333 50 Y HA -0.173 4.373 4.550 -0.008 0.000 0.290 50 Y C 1.133 177.040 175.900 0.012 0.000 1.144 50 Y CA 1.465 59.571 58.100 0.010 0.000 1.228 50 Y CB -1.113 37.349 38.460 0.005 0.000 0.985 50 Y HN 0.264 nan 8.280 nan 0.000 0.542 51 N N 0.208 118.484 118.700 -0.706 0.000 2.234 51 N HA 0.089 4.825 4.740 -0.007 0.000 0.227 51 N C -0.454 174.923 175.510 -0.221 0.000 1.151 51 N CA -0.388 52.415 53.050 -0.411 0.000 0.865 51 N CB -0.308 37.842 38.487 -0.563 0.000 1.066 51 N HN 0.318 nan 8.380 nan 0.000 0.515 52 L N 0.947 122.075 121.223 -0.158 0.000 2.490 52 L HA 0.373 4.709 4.340 -0.007 0.000 0.274 52 L C 1.324 178.162 176.870 -0.052 0.000 1.201 52 L CA 0.346 55.143 54.840 -0.071 0.000 0.869 52 L CB 0.423 42.470 42.059 -0.019 0.000 1.123 52 L HN 0.305 nan 8.230 nan 0.000 0.484 53 G N 2.667 111.440 108.800 -0.045 0.000 2.672 53 G HA2 0.250 4.206 3.960 -0.007 0.000 0.200 53 G HA3 0.250 4.206 3.960 -0.007 0.000 0.200 53 G C 0.098 174.974 174.900 -0.039 0.000 1.819 53 G CA 0.638 45.715 45.100 -0.038 0.000 0.902 53 G HN 0.719 nan 8.290 nan 0.000 0.512 57 V N -2.036 117.536 119.914 -0.571 0.000 3.103 57 V HA 0.794 4.910 4.120 -0.007 0.000 0.318 57 V C -0.715 175.068 176.094 -0.518 0.000 1.114 57 V CA -0.601 61.392 62.300 -0.511 0.000 1.020 57 V CB 1.777 33.316 31.823 -0.474 0.000 1.085 57 V HN 0.869 nan 8.190 nan 0.000 0.446 58 T N 2.575 116.989 114.554 -0.233 0.000 2.861 58 T HA 0.701 5.047 4.350 -0.007 0.000 0.287 58 T C -0.527 174.202 174.700 0.049 0.000 1.003 58 T CA -0.122 61.950 62.100 -0.047 0.000 0.977 58 T CB 1.356 70.210 68.868 -0.024 0.000 0.996 58 T HN 0.648 nan 8.240 nan 0.000 0.448 59 I N 3.513 124.182 120.570 0.166 0.000 2.362 59 I HA 0.486 4.652 4.170 -0.007 0.000 0.289 59 I C 0.632 176.804 176.117 0.091 0.000 0.994 59 I CA -0.525 60.864 61.300 0.148 0.000 1.158 59 I CB 1.616 39.746 38.000 0.217 0.000 1.315 59 I HN 0.743 nan 8.210 nan 0.000 0.451 60 T N 2.663 117.254 114.554 0.061 0.000 2.888 60 T HA 0.943 5.289 4.350 -0.007 0.000 0.288 60 T C -0.635 174.085 174.700 0.032 0.000 1.063 60 T CA -0.826 61.297 62.100 0.037 0.000 1.010 60 T CB 2.377 71.261 68.868 0.026 0.000 1.214 60 T HN 0.678 nan 8.240 nan 0.000 0.533 61 A N 0.105 122.936 122.820 0.018 0.000 2.593 61 A HA 0.721 5.037 4.320 -0.007 0.000 0.290 61 A C 0.987 178.576 177.584 0.008 0.000 1.126 61 A CA -0.457 51.588 52.037 0.014 0.000 0.695 61 A CB 0.788 19.791 19.000 0.004 0.000 1.290 61 A HN 0.822 nan 8.150 nan 0.000 0.414 62 T N 1.116 115.675 114.554 0.008 0.000 2.737 62 T HA 0.001 4.347 4.350 -0.007 0.000 0.265 62 T C 0.625 175.324 174.700 -0.002 0.000 1.038 62 T CA 1.419 63.522 62.100 0.005 0.000 1.144 62 T CB -0.240 68.632 68.868 0.007 0.000 0.866 62 T HN 0.591 nan 8.240 nan 0.000 0.434 63 N N 1.322 120.018 118.700 -0.008 0.000 2.258 63 N HA 0.427 5.163 4.740 -0.007 0.000 0.299 63 N C -0.602 174.898 175.510 -0.017 0.000 1.047 63 N CA -0.235 52.807 53.050 -0.013 0.000 0.814 63 N CB 2.476 40.950 38.487 -0.022 0.000 1.413 63 N HN 0.388 nan 8.380 nan 0.000 0.478 64 T N -1.755 112.796 114.554 -0.005 0.000 2.831 64 T HA 0.687 5.033 4.350 -0.007 0.000 0.287 64 T C -1.446 173.297 174.700 0.072 0.000 1.070 64 T CA -0.646 61.449 62.100 -0.009 0.000 1.010 64 T CB 2.129 70.976 68.868 -0.036 0.000 1.264 64 T HN 0.454 nan 8.240 nan 0.000 0.532 65 Y N 0.561 120.782 120.300 -0.131 0.000 2.393 65 Y HA 0.390 4.935 4.550 -0.007 0.000 0.320 65 Y C 0.028 175.852 175.900 -0.127 0.000 1.241 65 Y CA -0.429 57.602 58.100 -0.115 0.000 1.122 65 Y CB 0.954 39.342 38.460 -0.120 0.000 1.322 65 Y HN 1.067 nan 8.280 nan 0.000 0.441 66 N N 3.706 121.916 118.700 -0.817 0.000 2.708 66 N HA -0.306 4.430 4.740 -0.007 0.000 0.249 66 N C -0.329 175.018 175.510 -0.272 0.000 1.097 66 N CA 1.896 54.611 53.050 -0.559 0.000 0.710 66 N CB -1.046 37.096 38.487 -0.576 0.000 1.032 66 N HN 0.910 nan 8.380 nan 0.000 0.551 67 N N -2.758 115.796 118.700 -0.243 0.000 2.780 67 N HA -0.173 4.563 4.740 -0.007 0.000 0.247 67 N C -1.051 174.273 175.510 -0.311 0.000 1.076 67 N CA 1.421 54.355 53.050 -0.193 0.000 0.688 67 N CB -1.314 37.101 38.487 -0.120 0.000 0.957 67 N HN 0.859 nan 8.380 nan 0.000 0.551 68 A N -0.026 122.566 122.820 -0.380 0.000 2.556 68 A HA 0.737 5.053 4.320 -0.007 0.000 0.294 68 A C -0.177 177.247 177.584 -0.267 0.000 1.091 68 A CA -0.732 50.985 52.037 -0.533 0.000 0.704 68 A CB 1.139 19.489 19.000 -1.084 0.000 1.300 68 A HN 0.247 nan 8.150 nan 0.000 0.406 69 I N 1.225 121.672 120.570 -0.205 0.000 2.471 69 I HA 0.136 4.302 4.170 -0.007 0.000 0.286 69 I C -0.392 175.656 176.117 -0.114 0.000 1.079 69 I CA -0.291 60.943 61.300 -0.109 0.000 1.398 69 I CB 1.030 38.997 38.000 -0.055 0.000 1.403 69 I HN 0.517 nan 8.210 nan 0.000 0.530 70 L N 9.133 130.308 121.223 -0.080 0.000 2.282 70 L HA 0.288 4.624 4.340 -0.007 0.000 0.287 70 L C 0.209 177.030 176.870 -0.081 0.000 1.075 70 L CA 0.063 54.849 54.840 -0.090 0.000 0.839 70 L CB 0.521 42.538 42.059 -0.071 0.000 1.219 70 L HN 0.323 nan 8.230 nan 0.000 0.434 71 V N 4.005 123.855 119.914 -0.107 0.000 3.751 71 V HA 0.222 4.338 4.120 -0.007 0.000 0.279 71 V C 0.416 176.484 176.094 -0.044 0.000 1.010 71 V CA -0.527 61.727 62.300 -0.076 0.000 1.015 71 V CB 0.479 32.204 31.823 -0.164 0.000 1.240 71 V HN 0.730 nan 8.190 nan 0.000 0.438 79 S N 1.486 117.131 115.700 -0.091 0.000 2.575 79 S HA 0.327 4.793 4.470 -0.007 0.000 0.215 79 S C -0.101 174.384 174.600 -0.192 0.000 0.966 79 S CA -0.250 57.877 58.200 -0.122 0.000 0.911 79 S CB -0.300 62.829 63.200 -0.117 0.000 0.780 79 S HN 0.531 nan 8.310 nan 0.000 0.514 80 D N 0.546 120.829 120.400 -0.195 0.000 2.272 80 D HA 0.741 5.377 4.640 -0.007 0.000 0.247 80 D C 0.316 176.447 176.300 -0.283 0.000 0.990 80 D CA -0.099 53.724 54.000 -0.295 0.000 0.931 80 D CB 1.765 42.400 40.800 -0.276 0.000 1.195 80 D HN 0.415 nan 8.370 nan 0.000 0.477 81 G N -0.297 108.226 108.800 -0.462 0.000 2.341 81 G HA2 0.335 4.291 3.960 -0.007 0.000 0.299 81 G HA3 0.335 4.291 3.960 -0.007 0.000 0.299 81 G C -1.741 172.893 174.900 -0.444 0.000 1.274 81 G CA -0.699 44.210 45.100 -0.319 0.000 0.853 81 G HN 0.354 nan 8.290 nan 0.000 0.493 82 L N -0.228 120.932 121.223 -0.104 0.000 2.439 82 L HA 0.779 5.115 4.340 -0.007 0.000 0.261 82 L C -0.273 176.502 176.870 -0.158 0.000 1.153 82 L CA -0.484 54.338 54.840 -0.030 0.000 0.808 82 L CB 1.008 42.904 42.059 -0.271 0.000 1.126 82 L HN 0.430 nan 8.230 nan 0.000 0.460 83 L N 3.967 125.128 121.223 -0.104 0.000 2.362 83 L HA 0.559 4.895 4.340 -0.007 0.000 0.275 83 L C -1.186 175.622 176.870 -0.103 0.000 0.998 83 L CA -0.880 53.894 54.840 -0.110 0.000 0.820 83 L CB 1.915 43.980 42.059 0.011 0.000 1.270 83 L HN 0.236 nan 8.230 nan 0.000 0.415 84 V N 2.968 122.783 119.914 -0.164 0.000 2.378 84 V HA 0.383 4.499 4.120 -0.007 0.000 0.288 84 V C -0.744 175.321 176.094 -0.047 0.000 1.016 84 V CA -0.652 61.627 62.300 -0.035 0.000 0.840 84 V CB 1.217 33.037 31.823 -0.005 0.000 0.994 84 V HN 0.400 nan 8.190 nan 0.000 0.431 85 Y N 4.605 124.978 120.300 0.121 0.000 2.335 85 Y HA 0.702 5.249 4.550 -0.006 0.000 0.323 85 Y C 0.179 176.208 175.900 0.216 0.000 1.224 85 Y CA -0.934 57.248 58.100 0.137 0.000 1.241 85 Y CB 1.298 39.915 38.460 0.262 0.000 1.235 85 Y HN 0.402 nan 8.280 nan 0.000 0.492 86 L N 3.099 124.419 121.223 0.161 0.000 2.385 86 L HA 0.489 4.825 4.340 -0.007 0.000 0.273 86 L C -1.531 175.302 176.870 -0.062 0.000 0.990 86 L CA -0.945 54.023 54.840 0.214 0.000 0.821 86 L CB 1.579 43.735 42.059 0.162 0.000 1.279 86 L HN 0.546 nan 8.230 nan 0.000 0.412 87 Y N 0.998 121.423 120.300 0.207 0.000 2.446 87 Y HA 0.294 4.840 4.550 -0.006 0.000 0.345 87 Y C 0.363 176.294 175.900 0.050 0.000 0.984 87 Y CA -0.967 57.206 58.100 0.122 0.000 1.058 87 Y CB 1.613 40.182 38.460 0.182 0.000 1.220 87 Y HN 0.463 nan 8.280 nan 0.000 0.455 88 N N 1.959 120.691 118.700 0.053 0.000 2.406 88 N HA -0.021 4.715 4.740 -0.007 0.000 0.265 88 N C -0.103 175.464 175.510 0.095 0.000 1.203 88 N CA 0.247 53.272 53.050 -0.042 0.000 0.945 88 N CB 0.755 39.155 38.487 -0.145 0.000 1.165 88 N HN 0.703 nan 8.380 nan 0.000 0.485 89 S N 3.114 118.823 115.700 0.015 0.000 2.558 89 S HA -0.051 4.415 4.470 -0.007 0.000 0.287 89 S C 0.157 174.812 174.600 0.092 0.000 1.321 89 S CA -0.150 58.075 58.200 0.042 0.000 1.048 89 S CB 0.172 63.149 63.200 -0.371 0.000 0.844 89 S HN 0.658 nan 8.310 nan 0.000 0.512 90 N N 2.532 121.332 118.700 0.166 0.000 2.716 90 N HA 0.318 5.054 4.740 -0.007 0.000 0.253 90 N C -0.390 175.167 175.510 0.078 0.000 1.170 90 N CA 0.431 53.535 53.050 0.091 0.000 0.807 90 N CB 0.637 39.170 38.487 0.077 0.000 1.183 90 N HN 1.054 nan 8.380 nan 0.000 0.524 91 A N 1.933 124.784 122.820 0.051 0.000 2.610 91 A HA -0.102 4.215 4.320 -0.007 0.000 0.299 91 A C 1.453 179.070 177.584 0.055 0.000 1.487 91 A CA 1.775 53.835 52.037 0.038 0.000 0.743 91 A CB -2.009 17.008 19.000 0.027 0.000 1.070 91 A HN 1.595 nan 8.150 nan 0.000 0.439 92 G N -1.303 107.549 108.800 0.086 0.000 2.347 92 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.247 92 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.247 92 G C 0.038 175.041 174.900 0.172 0.000 1.037 92 G CA 0.497 45.669 45.100 0.120 0.000 0.622 92 G HN 1.419 nan 8.290 nan 0.000 0.521 93 N N 0.840 119.609 118.700 0.116 0.000 2.472 93 N HA 0.400 5.136 4.740 -0.007 0.000 0.277 93 N C 0.190 175.710 175.510 0.017 0.000 1.081 93 N CA -0.374 52.690 53.050 0.023 0.000 0.973 93 N CB 2.064 40.554 38.487 0.004 0.000 1.105 93 N HN 0.493 nan 8.380 nan 0.000 0.470 94 I N 1.263 121.654 120.570 -0.299 0.000 2.683 94 I HA 0.089 4.255 4.170 -0.007 0.000 0.286 94 I C 0.759 176.848 176.117 -0.046 0.000 1.175 94 I CA 0.322 61.390 61.300 -0.387 0.000 1.429 94 I CB 0.138 37.766 38.000 -0.621 0.000 1.371 94 I HN 0.547 nan 8.210 nan 0.000 0.569 95 G N 4.308 113.185 108.800 0.128 0.000 3.209 95 G HA2 0.418 4.374 3.960 -0.007 0.000 0.236 95 G HA3 0.418 4.374 3.960 -0.007 0.000 0.236 95 G C -0.501 174.514 174.900 0.192 0.000 1.329 95 G CA -0.140 45.030 45.100 0.117 0.000 1.015 95 G HN 0.673 nan 8.290 nan 0.000 0.571 96 T N -0.686 113.937 114.554 0.114 0.000 2.897 96 T HA 0.348 4.694 4.350 -0.007 0.000 0.304 96 T C 0.721 175.463 174.700 0.072 0.000 1.051 96 T CA 0.266 62.415 62.100 0.083 0.000 1.132 96 T CB 0.241 69.112 68.868 0.006 0.000 1.066 96 T HN 1.240 nan 8.240 nan 0.000 0.518 97 A N 3.127 125.926 122.820 -0.036 0.000 2.327 97 A HA 0.598 4.914 4.320 -0.007 0.000 0.255 97 A C 0.484 177.860 177.584 -0.347 0.000 1.099 97 A CA -0.835 50.926 52.037 -0.459 0.000 0.801 97 A CB 0.110 18.781 19.000 -0.549 0.000 1.062 97 A HN 0.914 nan 8.150 nan 0.000 0.496 98 I N 0.891 121.215 120.570 -0.410 0.000 2.321 98 I HA 0.170 4.336 4.170 -0.007 0.000 0.291 98 I C -0.068 175.920 176.117 -0.214 0.000 0.998 98 I CA -0.154 60.936 61.300 -0.351 0.000 1.227 98 I CB 1.636 39.415 38.000 -0.368 0.000 1.368 98 I HN 0.553 nan 8.210 nan 0.000 0.466 99 T N 7.601 122.068 114.554 -0.146 0.000 2.738 99 T HA 0.288 4.634 4.350 -0.007 0.000 0.293 99 T C 0.357 175.042 174.700 -0.025 0.000 0.913 99 T CA -0.398 61.658 62.100 -0.074 0.000 1.103 99 T CB -0.064 68.782 68.868 -0.037 0.000 0.880 99 T HN 0.280 nan 8.240 nan 0.000 0.526 100 L N 2.959 124.160 121.223 -0.036 0.000 2.499 100 L HA 0.326 4.662 4.340 -0.007 0.000 0.273 100 L C 1.602 178.480 176.870 0.013 0.000 1.195 100 L CA 0.232 55.071 54.840 -0.002 0.000 0.882 100 L CB -0.001 42.040 42.059 -0.031 0.000 1.133 100 L HN 1.011 nan 8.230 nan 0.000 0.483 101 G N 2.169 110.992 108.800 0.039 0.000 2.176 101 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.253 101 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.253 101 G C 0.286 175.208 174.900 0.037 0.000 0.979 101 G CA 0.084 45.201 45.100 0.029 0.000 0.641 101 G HN 0.566 nan 8.290 nan 0.000 0.530 102 T N 3.297 117.891 114.554 0.066 0.000 2.807 102 T HA 0.618 4.964 4.350 -0.007 0.000 0.279 102 T C -2.415 172.365 174.700 0.133 0.000 0.993 102 T CA -0.872 61.273 62.100 0.075 0.000 0.970 102 T CB 2.998 71.903 68.868 0.062 0.000 0.950 102 T HN 0.148 nan 8.240 nan 0.000 0.441 103 P HA 0.374 nan 4.420 nan 0.000 0.271 103 P C -1.134 176.229 177.300 0.106 0.000 1.216 103 P CA -0.344 62.760 63.100 0.006 0.000 0.776 103 P CB 0.342 32.013 31.700 -0.048 0.000 0.881 104 F N -1.412 118.519 119.950 -0.032 0.000 2.619 104 F HA 0.556 5.081 4.527 -0.004 0.000 0.308 104 F C -0.660 175.121 175.800 -0.031 0.000 1.097 104 F CA -1.133 56.851 58.000 -0.027 0.000 0.953 104 F CB 0.960 39.949 39.000 -0.020 0.000 1.287 104 F HN 0.242 nan 8.300 nan 0.000 0.446 105 T N 1.266 115.924 114.554 0.173 0.000 2.727 105 T HA 0.551 4.897 4.350 -0.007 0.000 0.298 105 T C -2.613 172.225 174.700 0.231 0.000 0.942 105 T CA -1.848 60.298 62.100 0.077 0.000 0.997 105 T CB 0.506 69.400 68.868 0.043 0.000 0.917 105 T HN 0.492 nan 8.240 nan 0.000 0.487 106 P HA 0.174 nan 4.420 nan 0.000 0.264 106 P C 1.055 178.435 177.300 0.133 0.000 1.179 106 P CA 0.039 63.298 63.100 0.266 0.000 0.763 106 P CB 0.268 32.058 31.700 0.150 0.000 0.806 107 G N 0.750 109.610 108.800 0.100 0.000 3.126 107 G HA2 0.318 4.274 3.960 -0.007 0.000 0.224 107 G HA3 0.318 4.274 3.960 -0.007 0.000 0.224 107 G C 0.380 175.299 174.900 0.031 0.000 1.142 107 G CA 0.023 45.156 45.100 0.054 0.000 0.759 107 G HN 0.647 nan 8.290 nan 0.000 0.550 108 K N 0.930 121.343 120.400 0.022 0.000 2.895 108 K HA 0.664 4.980 4.320 -0.007 0.000 0.191 108 K C -0.890 175.703 176.600 -0.011 0.000 1.117 108 K CA -0.518 55.767 56.287 -0.004 0.000 0.988 108 K CB 0.077 32.557 32.500 -0.033 0.000 1.181 108 K HN 0.216 nan 8.250 nan 0.000 0.598 109 I N 1.964 122.533 120.570 -0.002 0.000 2.378 109 I HA 0.479 4.645 4.170 -0.007 0.000 0.291 109 I C -0.265 175.847 176.117 -0.007 0.000 0.992 109 I CA -0.922 60.375 61.300 -0.006 0.000 1.154 109 I CB 2.438 40.437 38.000 -0.002 0.000 1.315 109 I HN 0.427 nan 8.210 nan 0.000 0.448 110 T N 3.948 118.495 114.554 -0.011 0.000 2.876 110 T HA 0.779 5.125 4.350 -0.007 0.000 0.289 110 T C 0.052 174.750 174.700 -0.004 0.000 1.014 110 T CA -0.236 61.859 62.100 -0.007 0.000 0.986 110 T CB 2.005 70.867 68.868 -0.011 0.000 1.021 110 T HN 1.082 nan 8.240 nan 0.000 0.458 111 G N 2.854 111.654 108.800 -0.000 0.000 2.526 111 G HA2 -0.121 3.835 3.960 -0.007 0.000 0.250 111 G HA3 -0.121 3.835 3.960 -0.007 0.000 0.250 111 G C -1.005 173.899 174.900 0.007 0.000 1.289 111 G CA -0.890 44.212 45.100 0.004 0.000 0.947 111 G HN 0.817 nan 8.290 nan 0.000 0.517 112 N N -0.238 118.469 118.700 0.011 0.000 2.502 112 N HA 0.345 5.081 4.740 -0.007 0.000 0.280 112 N C 1.103 176.624 175.510 0.019 0.000 1.223 112 N CA -0.871 52.189 53.050 0.017 0.000 0.966 112 N CB 0.701 39.202 38.487 0.023 0.000 1.203 112 N HN 0.471 nan 8.380 nan 0.000 0.565 113 N N 1.006 119.721 118.700 0.025 0.000 2.069 113 N HA -0.160 4.576 4.740 -0.007 0.000 0.191 113 N C 1.551 177.080 175.510 0.032 0.000 1.031 113 N CA 1.108 54.172 53.050 0.025 0.000 0.852 113 N CB -0.609 37.895 38.487 0.028 0.000 1.018 113 N HN 0.606 nan 8.380 nan 0.000 0.423 114 A N -0.437 122.408 122.820 0.042 0.000 2.131 114 A HA -0.116 4.200 4.320 -0.007 0.000 0.220 114 A C 0.763 178.364 177.584 0.029 0.000 1.158 114 A CA 1.227 53.289 52.037 0.041 0.000 0.665 114 A CB 0.046 19.072 19.000 0.044 0.000 0.795 114 A HN 0.246 nan 8.150 nan 0.000 0.460 115 D N -0.697 119.717 120.400 0.023 0.000 2.934 115 D HA 0.179 4.815 4.640 -0.007 0.000 0.249 115 D C -0.670 175.637 176.300 0.011 0.000 1.293 115 D CA -0.206 53.803 54.000 0.016 0.000 0.812 115 D CB 0.006 40.815 40.800 0.014 0.000 1.439 115 D HN 0.269 nan 8.370 nan 0.000 0.555 116 K N -0.084 120.322 120.400 0.009 0.000 2.155 116 K HA 0.604 4.920 4.320 -0.007 0.000 0.237 116 K C -0.133 176.465 176.600 -0.004 0.000 1.040 116 K CA -0.210 56.078 56.287 0.001 0.000 0.912 116 K CB 1.208 33.707 32.500 -0.002 0.000 1.137 116 K HN 0.046 nan 8.250 nan 0.000 0.498 117 T N 0.830 115.377 114.554 -0.012 0.000 3.193 117 T HA 0.371 4.717 4.350 -0.007 0.000 0.332 117 T C -1.034 173.646 174.700 -0.034 0.000 1.208 117 T CA -0.670 61.417 62.100 -0.022 0.000 1.080 117 T CB 0.795 69.649 68.868 -0.024 0.000 1.180 117 T HN 0.340 nan 8.240 nan 0.000 0.469 118 I N 2.334 122.874 120.570 -0.050 0.000 2.389 118 I HA 0.403 4.569 4.170 -0.007 0.000 0.288 118 I C 0.127 176.153 176.117 -0.152 0.000 0.999 118 I CA -0.715 60.548 61.300 -0.063 0.000 1.129 118 I CB 1.898 39.883 38.000 -0.025 0.000 1.288 118 I HN 0.471 nan 8.210 nan 0.000 0.444 119 S N 7.348 122.947 115.700 -0.168 0.000 2.499 119 S HA 0.712 5.178 4.470 -0.007 0.000 0.279 119 S C -0.246 174.111 174.600 -0.405 0.000 1.219 119 S CA -0.473 57.555 58.200 -0.287 0.000 1.062 119 S CB 0.832 63.909 63.200 -0.205 0.000 0.978 119 S HN 0.349 nan 8.310 nan 0.000 0.489 120 L N 2.811 123.599 121.223 -0.725 0.000 2.359 120 L HA 0.597 4.933 4.340 -0.007 0.000 0.256 120 L C -0.765 175.691 176.870 -0.689 0.000 1.026 120 L CA -1.035 53.373 54.840 -0.720 0.000 0.828 120 L CB 1.768 43.327 42.059 -0.833 0.000 1.406 120 L HN 0.546 nan 8.230 nan 0.000 0.413 121 H N 0.566 119.739 119.070 0.170 0.000 2.572 121 H HA 0.688 5.240 4.556 -0.006 0.000 0.359 121 H C -0.982 174.752 175.328 0.677 0.000 1.134 121 H CA -0.768 55.526 56.048 0.409 0.000 1.187 121 H CB 2.350 32.250 29.762 0.230 0.000 1.597 121 H HN 0.649 nan 8.280 nan 0.000 0.524 122 A N 3.865 127.120 122.820 0.725 0.000 2.466 122 A HA 0.346 4.662 4.320 -0.007 0.000 0.291 122 A C 0.261 178.196 177.584 0.585 0.000 1.234 122 A CA -0.768 51.627 52.037 0.595 0.000 0.752 122 A CB 0.693 19.879 19.000 0.311 0.000 1.153 122 A HN 0.616 nan 8.150 nan 0.000 0.458 123 K N 0.199 120.915 120.400 0.527 0.000 2.614 123 K HA 0.639 4.955 4.320 -0.007 0.000 0.275 123 K C -0.767 176.028 176.600 0.325 0.000 1.055 123 K CA -0.292 56.212 56.287 0.362 0.000 0.961 123 K CB 0.236 32.871 32.500 0.225 0.000 1.220 123 K HN 0.495 nan 8.250 nan 0.000 0.491 124 L N -1.873 119.459 121.223 0.181 0.000 2.710 124 L HA 0.571 4.907 4.340 -0.007 0.000 0.260 124 L C -1.017 175.903 176.870 0.084 0.000 0.993 124 L CA -0.008 54.850 54.840 0.031 0.000 0.877 124 L CB 2.003 43.884 42.059 -0.296 0.000 1.461 124 L HN 0.767 nan 8.230 nan 0.000 0.413 125 G N 0.294 109.143 108.800 0.082 0.000 2.428 125 G HA2 0.482 4.438 3.960 -0.007 0.000 0.304 125 G HA3 0.482 4.438 3.960 -0.007 0.000 0.304 125 G C -2.546 172.454 174.900 0.165 0.000 1.303 125 G CA -0.293 44.895 45.100 0.146 0.000 0.825 125 G HN 0.701 nan 8.290 nan 0.000 0.484 126 Y N 0.009 120.318 120.300 0.016 0.000 2.597 126 Y HA 0.721 5.267 4.550 -0.007 0.000 0.340 126 Y C -0.090 175.818 175.900 0.012 0.000 1.097 126 Y CA -0.908 57.175 58.100 -0.029 0.000 1.037 126 Y CB 2.266 40.692 38.460 -0.056 0.000 1.305 126 Y HN 0.746 nan 8.280 nan 0.000 0.463 138 F N -0.518 119.451 119.950 0.031 0.000 2.480 138 F HA 0.818 5.341 4.527 -0.007 0.000 0.329 138 F C 0.186 176.018 175.800 0.053 0.000 1.091 138 F CA -1.261 56.761 58.000 0.036 0.000 0.972 138 F CB 1.930 40.948 39.000 0.029 0.000 1.150 138 F HN 0.060 nan 8.300 nan 0.000 0.467 139 S N 1.917 117.771 115.700 0.258 0.000 2.158 139 S HA 0.760 5.226 4.470 -0.007 0.000 0.160 139 S C -0.395 174.329 174.600 0.206 0.000 1.693 139 S CA -0.439 57.866 58.200 0.175 0.000 1.251 139 S CB 0.092 63.336 63.200 0.073 0.000 1.153 139 S HN 1.125 nan 8.310 nan 0.000 0.439 140 A N 2.092 125.092 122.820 0.300 0.000 2.386 140 A HA 0.709 5.025 4.320 -0.007 0.000 0.248 140 A C 0.426 178.090 177.584 0.134 0.000 1.082 140 A CA -0.253 51.894 52.037 0.183 0.000 0.789 140 A CB 0.315 19.411 19.000 0.159 0.000 1.025 140 A HN 0.637 nan 8.150 nan 0.000 0.490 141 T N 0.575 115.182 114.554 0.089 0.000 2.876 141 T HA 0.674 5.020 4.350 -0.007 0.000 0.289 141 T C -0.495 174.242 174.700 0.061 0.000 1.014 141 T CA 0.260 62.404 62.100 0.072 0.000 0.986 141 T CB 1.694 70.597 68.868 0.058 0.000 1.021 141 T HN 1.274 nan 8.240 nan 0.000 0.458 142 A N 2.097 124.956 122.820 0.066 0.000 2.359 142 A HA 0.702 5.018 4.320 -0.007 0.000 0.303 142 A C -0.043 177.583 177.584 0.069 0.000 1.066 142 A CA -0.743 51.334 52.037 0.067 0.000 0.730 142 A CB 0.961 20.011 19.000 0.082 0.000 1.211 142 A HN 0.677 nan 8.150 nan 0.000 0.439 143 T N 2.745 117.335 114.554 0.059 0.000 2.780 143 T HA 0.397 4.743 4.350 -0.007 0.000 0.294 143 T C -0.235 174.501 174.700 0.060 0.000 0.949 143 T CA 0.062 62.194 62.100 0.054 0.000 1.074 143 T CB 0.519 69.411 68.868 0.040 0.000 0.910 143 T HN 0.575 nan 8.240 nan 0.000 0.501 144 L N 6.338 127.596 121.223 0.059 0.000 2.259 144 L HA 0.471 4.807 4.340 -0.007 0.000 0.288 144 L C -0.654 176.224 176.870 0.014 0.000 1.051 144 L CA -0.308 54.561 54.840 0.049 0.000 0.824 144 L CB 0.408 42.502 42.059 0.058 0.000 1.206 144 L HN 0.386 nan 8.230 nan 0.000 0.429 145 V N 5.514 125.421 119.914 -0.011 0.000 2.385 145 V HA 0.621 4.737 4.120 -0.007 0.000 0.269 145 V C 0.632 176.670 176.094 -0.093 0.000 1.043 145 V CA -0.251 62.031 62.300 -0.031 0.000 0.906 145 V CB 0.784 32.593 31.823 -0.025 0.000 0.995 145 V HN 0.916 nan 8.190 nan 0.000 0.467 146 A N 3.935 126.704 122.820 -0.084 0.000 2.273 146 A HA 0.625 4.941 4.320 -0.007 0.000 0.320 146 A C 0.179 177.615 177.584 -0.247 0.000 1.358 146 A CA -0.258 51.640 52.037 -0.231 0.000 0.910 146 A CB 0.833 19.724 19.000 -0.183 0.000 1.159 146 A HN 0.666 nan 8.150 nan 0.000 0.526 147 S N 2.466 117.989 115.700 -0.296 0.000 2.420 147 S HA 0.561 5.028 4.470 -0.007 0.000 0.313 147 S C -0.969 173.468 174.600 -0.271 0.000 1.079 147 S CA -0.290 57.815 58.200 -0.159 0.000 1.104 147 S CB -0.224 62.919 63.200 -0.095 0.000 0.969 147 S HN 0.448 nan 8.310 nan 0.000 0.471 148 Y N 3.131 123.407 120.300 -0.040 0.000 2.316 148 Y HA 0.305 4.855 4.550 -0.000 0.000 0.331 148 Y C 1.352 177.230 175.900 -0.037 0.000 1.083 148 Y CA -0.522 57.553 58.100 -0.042 0.000 1.206 148 Y CB 0.801 39.236 38.460 -0.040 0.000 1.195 148 Y HN 0.668 nan 8.280 nan 0.000 0.497 149 S N 0.000 115.735 115.700 0.059 0.000 2.498 149 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 149 S CA 0.000 58.220 58.200 0.033 0.000 1.107 149 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517