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 1sru_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW XXXXXXXXXE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QXXXDRYTTE DATA SEQUENCE VVVNVGGTMQ ML 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.587 177.584 0.005 0.000 1.274 1001 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1001 A CB 0.000 19.004 19.000 0.006 0.000 0.831 1002 S N 0.450 116.152 115.700 0.004 0.000 2.652 1002 S HA 0.940 5.410 4.470 0.000 0.000 0.267 1002 S C 1.008 175.611 174.600 0.005 0.000 1.201 1002 S CA 0.991 59.193 58.200 0.004 0.000 0.996 1002 S CB 0.153 63.355 63.200 0.003 0.000 1.054 1002 S HN 2.526 nan 8.310 nan 0.000 0.561 1003 R N -1.019 119.484 120.500 0.004 0.000 1.504 1003 R HA 0.394 4.734 4.340 0.000 0.000 0.390 1003 R C 1.550 177.853 176.300 0.006 0.000 1.308 1003 R CA 1.021 57.124 56.100 0.005 0.000 1.250 1003 R CB -2.320 27.983 30.300 0.005 0.000 3.548 1003 R HN 2.972 nan 8.270 nan 0.000 0.480 1004 G N -0.472 108.331 108.800 0.005 0.000 3.016 1004 G HA2 0.226 4.186 3.960 0.000 0.000 0.518 1004 G HA3 0.226 4.186 3.960 0.000 0.000 0.518 1004 G C 0.153 175.057 174.900 0.007 0.000 1.586 1004 G CA -0.010 45.094 45.100 0.006 0.000 1.051 1004 G HN 2.133 nan 8.290 nan 0.000 0.572 1005 V N 2.175 122.093 119.914 0.007 0.000 2.409 1005 V HA 0.519 4.639 4.120 0.000 0.000 0.291 1005 V C 0.081 176.180 176.094 0.008 0.000 1.020 1005 V CA -0.877 61.427 62.300 0.007 0.000 0.848 1005 V CB 1.822 33.649 31.823 0.007 0.000 0.990 1005 V HN 0.918 nan 8.190 nan 0.000 0.430 1006 N N 5.015 123.721 118.700 0.009 0.000 2.511 1006 N HA 0.426 5.166 4.740 0.000 0.000 0.249 1006 N C -0.967 174.547 175.510 0.007 0.000 0.971 1006 N CA -0.391 52.665 53.050 0.009 0.000 0.938 1006 N CB 1.160 39.655 38.487 0.013 0.000 1.131 1006 N HN 0.833 nan 8.380 nan 0.000 0.505 1007 K N 2.797 123.199 120.400 0.003 0.000 2.571 1007 K HA 0.383 4.703 4.320 0.000 0.000 0.252 1007 K C -2.132 174.460 176.600 -0.013 0.000 0.956 1007 K CA -0.712 55.573 56.287 -0.004 0.000 0.822 1007 K CB 1.705 34.206 32.500 0.003 0.000 1.286 1007 K HN 0.162 nan 8.250 nan 0.000 0.439 1008 V N 5.850 125.745 119.914 -0.032 0.000 2.769 1008 V HA 0.649 4.769 4.120 0.000 0.000 0.312 1008 V C -1.189 174.848 176.094 -0.094 0.000 1.061 1008 V CA -0.812 61.455 62.300 -0.055 0.000 0.931 1008 V CB 1.666 33.452 31.823 -0.062 0.000 1.010 1008 V HN 0.787 nan 8.190 nan 0.000 0.433 1009 I N 6.667 127.174 120.570 -0.104 0.000 2.447 1009 I HA 0.489 4.659 4.170 0.000 0.000 0.287 1009 I C -0.960 175.041 176.117 -0.193 0.000 1.023 1009 I CA -0.441 60.773 61.300 -0.142 0.000 1.083 1009 I CB 1.763 39.761 38.000 -0.004 0.000 1.245 1009 I HN 0.394 nan 8.210 nan 0.000 0.434 1010 L N 6.673 127.701 121.223 -0.325 0.000 2.370 1010 L HA 0.745 5.085 4.340 0.000 0.000 0.266 1010 L C -1.019 175.710 176.870 -0.235 0.000 1.002 1010 L CA -1.047 53.621 54.840 -0.287 0.000 0.818 1010 L CB 2.581 44.424 42.059 -0.361 0.000 1.325 1010 L HN 0.202 nan 8.230 nan 0.000 0.418 1011 V N 1.028 120.871 119.914 -0.118 0.000 2.623 1011 V HA 0.940 5.060 4.120 0.000 0.000 0.304 1011 V C 0.048 176.103 176.094 -0.066 0.000 1.054 1011 V CA -0.232 62.053 62.300 -0.025 0.000 0.882 1011 V CB 1.553 33.411 31.823 0.060 0.000 1.002 1011 V HN 1.013 nan 8.190 nan 0.000 0.424 1012 G N 3.953 112.715 108.800 -0.063 0.000 2.427 1012 G HA2 0.383 4.343 3.960 0.000 0.000 0.306 1012 G HA3 0.383 4.343 3.960 0.000 0.000 0.306 1012 G C -1.843 173.019 174.900 -0.063 0.000 1.280 1012 G CA -0.789 44.263 45.100 -0.081 0.000 0.837 1012 G HN 0.565 nan 8.290 nan 0.000 0.482 1013 N N -0.401 118.250 118.700 -0.082 0.000 2.319 1013 N HA 0.523 5.263 4.740 0.000 0.000 0.305 1013 N C -0.664 174.833 175.510 -0.021 0.000 1.103 1013 N CA -0.764 52.260 53.050 -0.044 0.000 0.815 1013 N CB 2.550 41.017 38.487 -0.033 0.000 1.288 1013 N HN 0.257 nan 8.380 nan 0.000 0.493 1014 L N 1.136 122.372 121.223 0.022 0.000 2.367 1014 L HA 0.182 4.522 4.340 0.000 0.000 0.275 1014 L C 1.706 178.655 176.870 0.131 0.000 1.129 1014 L CA -0.095 54.785 54.840 0.067 0.000 0.839 1014 L CB 0.662 42.748 42.059 0.046 0.000 1.133 1014 L HN 0.855 nan 8.230 nan 0.000 0.453 1015 G N 3.010 111.965 108.800 0.258 0.000 2.511 1015 G HA2 -0.022 3.938 3.960 0.000 0.000 0.217 1015 G HA3 -0.022 3.938 3.960 0.000 0.000 0.217 1015 G C 0.346 175.348 174.900 0.169 0.000 1.133 1015 G CA 0.218 45.536 45.100 0.363 0.000 0.792 1015 G HN 0.722 nan 8.290 nan 0.000 0.539 1016 Q N 0.426 120.294 119.800 0.114 0.000 2.438 1016 Q HA 0.228 4.568 4.340 0.000 0.000 0.272 1016 Q C -2.011 174.013 176.000 0.041 0.000 0.994 1016 Q CA -1.126 54.712 55.803 0.058 0.000 0.887 1016 Q CB 0.857 29.613 28.738 0.030 0.000 1.432 1016 Q HN -0.013 nan 8.270 nan 0.000 0.392 1017 D N 3.603 124.020 120.400 0.028 0.000 2.777 1017 D HA -0.039 4.601 4.640 0.000 0.000 0.218 1017 D C -1.989 174.318 176.300 0.011 0.000 1.153 1017 D CA 0.262 54.274 54.000 0.019 0.000 0.846 1017 D CB 0.079 40.888 40.800 0.015 0.000 1.209 1017 D HN 0.336 nan 8.370 nan 0.000 0.517 1018 P HA 0.124 nan 4.420 nan 0.000 0.265 1018 P C -0.451 176.840 177.300 -0.014 0.000 1.222 1018 P CA 0.152 63.246 63.100 -0.011 0.000 0.767 1018 P CB -0.002 31.687 31.700 -0.018 0.000 0.801 1019 E N 4.238 124.423 120.200 -0.024 0.000 1.865 1019 E HA 0.330 4.680 4.350 0.000 0.000 0.269 1019 E C 0.028 176.604 176.600 -0.040 0.000 1.177 1019 E CA -0.631 55.755 56.400 -0.023 0.000 0.932 1019 E CB -0.197 29.486 29.700 -0.028 0.000 1.066 1019 E HN 0.347 nan 8.360 nan 0.000 0.405 1020 V N 3.455 123.354 119.914 -0.026 0.000 2.546 1020 V HA 0.653 4.773 4.120 0.000 0.000 0.284 1020 V C 0.494 176.571 176.094 -0.028 0.000 1.050 1020 V CA -0.620 61.640 62.300 -0.066 0.000 0.981 1020 V CB 1.281 33.079 31.823 -0.042 0.000 0.990 1020 V HN 0.844 nan 8.190 nan 0.000 0.474 1021 R N 3.411 123.837 120.500 -0.123 0.000 2.698 1021 R HA 0.388 4.728 4.340 0.000 0.000 0.275 1021 R C -2.326 173.878 176.300 -0.160 0.000 1.001 1021 R CA -0.652 55.445 56.100 -0.006 0.000 0.896 1021 R CB 1.925 32.224 30.300 -0.002 0.000 1.218 1021 R HN 0.555 nan 8.270 nan 0.000 0.462 1022 Y N 4.119 124.428 120.300 0.016 0.000 2.369 1022 Y HA 0.284 4.834 4.550 0.000 0.000 0.337 1022 Y C 1.095 177.010 175.900 0.024 0.000 0.961 1022 Y CA -0.791 57.324 58.100 0.024 0.000 1.186 1022 Y CB 1.466 39.937 38.460 0.018 0.000 1.139 1022 Y HN 0.478 nan 8.280 nan 0.000 0.494 1023 M N 4.302 123.960 119.600 0.097 0.000 2.131 1023 M HA 0.329 4.809 4.480 0.000 0.000 0.283 1023 M C -1.710 174.638 176.300 0.080 0.000 1.225 1023 M CA -1.394 53.950 55.300 0.074 0.000 1.153 1023 M CB -0.091 32.541 32.600 0.054 0.000 1.380 1023 M HN 0.281 nan 8.290 nan 0.000 0.458 1024 P HA -0.146 nan 4.420 nan 0.000 0.215 1024 P C 0.060 177.388 177.300 0.046 0.000 1.113 1024 P CA 1.393 64.519 63.100 0.043 0.000 0.888 1024 P CB -0.977 30.739 31.700 0.027 0.000 0.553 1025 N N -0.106 118.612 118.700 0.029 0.000 2.429 1025 N HA 0.369 5.109 4.740 0.000 0.000 0.271 1025 N C 0.975 176.505 175.510 0.033 0.000 1.272 1025 N CA 0.373 53.440 53.050 0.027 0.000 0.921 1025 N CB -1.366 37.129 38.487 0.014 0.000 1.128 1025 N HN 0.833 nan 8.380 nan 0.000 0.481 1026 G N 0.839 109.671 108.800 0.053 0.000 2.871 1026 G HA2 0.222 4.182 3.960 0.000 0.000 0.262 1026 G HA3 0.222 4.182 3.960 0.000 0.000 0.262 1026 G C 0.440 175.396 174.900 0.093 0.000 1.126 1026 G CA -0.096 45.041 45.100 0.062 0.000 1.130 1026 G HN 1.557 nan 8.290 nan 0.000 0.549 1027 G N -0.075 108.832 108.800 0.179 0.000 2.367 1027 G HA2 0.685 4.645 3.960 0.000 0.000 0.280 1027 G HA3 0.685 4.645 3.960 0.000 0.000 0.280 1027 G C 0.474 175.418 174.900 0.074 0.000 1.175 1027 G CA 0.488 45.741 45.100 0.256 0.000 1.001 1027 G HN 2.054 nan 8.290 nan 0.000 0.437 1028 A N 2.564 125.318 122.820 -0.110 0.000 2.893 1028 A HA 0.526 4.846 4.320 0.000 0.000 0.298 1028 A C -0.932 176.600 177.584 -0.087 0.000 1.227 1028 A CA -0.339 51.583 52.037 -0.191 0.000 0.845 1028 A CB 0.875 19.862 19.000 -0.022 0.000 1.430 1028 A HN 1.017 nan 8.150 nan 0.000 0.493 1029 V N 1.137 120.915 119.914 -0.226 0.000 2.655 1029 V HA 0.774 4.894 4.120 0.000 0.000 0.301 1029 V C 0.104 176.073 176.094 -0.209 0.000 1.082 1029 V CA -0.055 62.169 62.300 -0.127 0.000 0.899 1029 V CB 1.685 33.489 31.823 -0.031 0.000 1.014 1029 V HN 1.427 nan 8.190 nan 0.000 0.429 1030 A N 4.046 126.733 122.820 -0.221 0.000 2.350 1030 A HA 0.847 5.167 4.320 0.000 0.000 0.324 1030 A C -0.538 176.931 177.584 -0.191 0.000 1.118 1030 A CA -0.690 51.239 52.037 -0.180 0.000 0.783 1030 A CB 1.072 19.983 19.000 -0.147 0.000 1.236 1030 A HN 0.855 nan 8.150 nan 0.000 0.457 1031 N N 0.946 119.567 118.700 -0.132 0.000 2.448 1031 N HA 0.577 5.317 4.740 0.000 0.000 0.279 1031 N C -1.004 174.466 175.510 -0.067 0.000 1.025 1031 N CA -0.375 52.607 53.050 -0.113 0.000 0.898 1031 N CB 1.560 39.987 38.487 -0.099 0.000 1.303 1031 N HN 0.712 nan 8.380 nan 0.000 0.495 1032 I N -0.515 120.021 120.570 -0.057 0.000 2.569 1032 I HA 0.600 4.770 4.170 0.000 0.000 0.296 1032 I C -0.180 175.954 176.117 0.029 0.000 1.028 1032 I CA -0.838 60.454 61.300 -0.013 0.000 1.082 1032 I CB 2.103 40.089 38.000 -0.023 0.000 1.264 1032 I HN 0.264 nan 8.210 nan 0.000 0.429 1033 T N 4.463 119.071 114.554 0.090 0.000 2.756 1033 T HA 0.593 4.943 4.350 0.000 0.000 0.290 1033 T C -0.546 174.288 174.700 0.224 0.000 0.985 1033 T CA -0.583 61.629 62.100 0.186 0.000 0.955 1033 T CB 1.016 70.029 68.868 0.242 0.000 0.930 1033 T HN 0.600 nan 8.240 nan 0.000 0.451 1034 L N 3.196 124.522 121.223 0.171 0.000 2.307 1034 L HA 0.724 5.064 4.340 0.000 0.000 0.282 1034 L C 0.298 177.131 176.870 -0.062 0.000 1.051 1034 L CA -1.002 53.869 54.840 0.053 0.000 0.804 1034 L CB 1.445 43.495 42.059 -0.015 0.000 1.197 1034 L HN 0.941 nan 8.230 nan 0.000 0.431 1035 A N 1.911 124.532 122.820 -0.331 0.000 2.303 1035 A HA 0.696 5.016 4.320 0.000 0.000 0.320 1035 A C -0.273 177.084 177.584 -0.378 0.000 1.192 1035 A CA -0.424 51.157 52.037 -0.761 0.000 0.821 1035 A CB 1.135 19.358 19.000 -1.294 0.000 1.188 1035 A HN 0.637 nan 8.150 nan 0.000 0.492 1036 T N -0.077 114.311 114.554 -0.276 0.000 2.848 1036 T HA 0.746 5.096 4.350 0.000 0.000 0.285 1036 T C -0.211 174.423 174.700 -0.109 0.000 0.995 1036 T CA -0.120 61.907 62.100 -0.122 0.000 0.970 1036 T CB 1.192 70.052 68.868 -0.013 0.000 0.976 1036 T HN 1.193 nan 8.240 nan 0.000 0.441 1037 S N 0.813 116.475 115.700 -0.064 0.000 2.638 1037 S HA 0.942 5.412 4.470 0.000 0.000 0.302 1037 S C -0.426 174.210 174.600 0.060 0.000 1.096 1037 S CA -0.720 57.476 58.200 -0.007 0.000 0.953 1037 S CB 1.467 64.659 63.200 -0.013 0.000 1.107 1037 S HN 1.348 nan 8.310 nan 0.000 0.503 1038 E N 0.261 120.550 120.200 0.147 0.000 2.260 1038 E HA 0.704 5.054 4.350 0.000 0.000 0.266 1038 E C -0.713 176.152 176.600 0.443 0.000 0.887 1038 E CA -1.014 55.533 56.400 0.245 0.000 0.777 1038 E CB 1.547 31.372 29.700 0.208 0.000 1.205 1038 E HN 0.654 nan 8.360 nan 0.000 0.414 1039 S N 0.630 116.538 115.700 0.346 0.000 2.767 1039 S HA 0.942 5.412 4.470 0.000 0.000 0.300 1039 S C -0.524 174.391 174.600 0.525 0.000 1.123 1039 S CA 0.095 58.434 58.200 0.231 0.000 0.992 1039 S CB 0.584 63.820 63.200 0.060 0.000 1.138 1039 S HN 1.234 nan 8.310 nan 0.000 0.550 1051 Q N -0.058 119.828 119.800 0.142 0.000 2.487 1051 Q HA 0.659 4.999 4.340 0.000 0.000 0.234 1051 Q C -0.232 175.873 176.000 0.174 0.000 0.828 1051 Q CA 0.005 55.950 55.803 0.236 0.000 0.907 1051 Q CB 0.725 29.770 28.738 0.512 0.000 1.462 1051 Q HN 1.549 nan 8.270 nan 0.000 0.442 1052 T N 0.333 114.952 114.554 0.108 0.000 2.881 1052 T HA 0.708 5.058 4.350 0.000 0.000 0.278 1052 T C -0.547 174.156 174.700 0.005 0.000 0.982 1052 T CA 0.045 62.156 62.100 0.018 0.000 0.989 1052 T CB 1.345 70.208 68.868 -0.009 0.000 1.058 1052 T HN 0.844 nan 8.240 nan 0.000 0.529 1053 E N 1.046 121.148 120.200 -0.164 0.000 2.304 1053 E HA 0.452 4.802 4.350 0.000 0.000 0.277 1053 E C -2.085 174.265 176.600 -0.416 0.000 0.898 1053 E CA -0.640 55.667 56.400 -0.155 0.000 0.764 1053 E CB 0.899 30.513 29.700 -0.142 0.000 1.216 1053 E HN 0.616 nan 8.360 nan 0.000 0.419 1054 W N 2.612 123.782 121.300 -0.215 0.000 2.496 1054 W HA 0.491 5.151 4.660 0.000 0.000 0.327 1054 W C -0.374 175.945 176.519 -0.333 0.000 1.086 1054 W CA -0.265 56.982 57.345 -0.163 0.000 1.222 1054 W CB 1.199 30.618 29.460 -0.068 0.000 1.304 1054 W HN 0.536 nan 8.180 nan 0.000 0.547 1055 H N 0.118 119.279 119.070 0.150 0.000 2.538 1055 H HA 0.730 5.286 4.556 0.000 0.000 0.353 1055 H C 0.327 175.701 175.328 0.076 0.000 1.109 1055 H CA -1.026 55.068 56.048 0.077 0.000 1.192 1055 H CB 1.004 30.766 29.762 -0.001 0.000 1.555 1055 H HN 0.425 nan 8.280 nan 0.000 0.518 1056 R N 1.712 122.310 120.500 0.164 0.000 2.254 1056 R HA 0.661 5.001 4.340 0.000 0.000 0.318 1056 R C -1.031 175.291 176.300 0.037 0.000 1.031 1056 R CA -0.670 55.478 56.100 0.079 0.000 0.905 1056 R CB 0.161 30.485 30.300 0.040 0.000 1.050 1056 R HN 0.481 nan 8.270 nan 0.000 0.456 1057 V N 2.329 122.237 119.914 -0.010 0.000 2.656 1057 V HA 0.642 4.762 4.120 0.000 0.000 0.307 1057 V C -0.620 175.394 176.094 -0.132 0.000 1.051 1057 V CA -1.002 61.257 62.300 -0.068 0.000 0.893 1057 V CB 1.909 33.688 31.823 -0.074 0.000 0.999 1057 V HN 0.702 nan 8.190 nan 0.000 0.426 1058 V N 6.199 125.986 119.914 -0.212 0.000 2.448 1058 V HA 0.628 4.748 4.120 0.000 0.000 0.295 1058 V C -1.000 174.779 176.094 -0.524 0.000 1.025 1058 V CA -0.359 61.716 62.300 -0.376 0.000 0.859 1058 V CB 1.599 33.155 31.823 -0.445 0.000 0.988 1058 V HN 0.641 nan 8.190 nan 0.000 0.431 1059 L N 6.286 127.210 121.223 -0.499 0.000 2.331 1059 L HA 0.747 5.087 4.340 0.000 0.000 0.268 1059 L C -0.374 176.168 176.870 -0.546 0.000 1.015 1059 L CA -0.279 54.324 54.840 -0.395 0.000 0.807 1059 L CB 1.521 43.467 42.059 -0.188 0.000 1.293 1059 L HN 0.578 nan 8.230 nan 0.000 0.451 1060 F N -1.434 118.484 119.950 -0.053 0.000 2.706 1060 F HA 0.661 5.188 4.527 0.000 0.000 0.328 1060 F C 1.166 176.933 175.800 -0.054 0.000 1.123 1060 F CA -0.058 57.907 58.000 -0.059 0.000 0.978 1060 F CB 0.639 39.613 39.000 -0.043 0.000 1.404 1060 F HN 0.645 nan 8.300 nan 0.000 0.497 1061 G N 0.726 109.641 108.800 0.192 0.000 2.638 1061 G HA2 -0.405 3.555 3.960 0.000 0.000 0.458 1061 G HA3 -0.405 3.555 3.960 0.000 0.000 0.458 1061 G C 1.367 176.298 174.900 0.050 0.000 1.250 1061 G CA 2.296 47.445 45.100 0.081 0.000 0.928 1061 G HN 1.064 nan 8.290 nan 0.000 0.584 1062 K N -1.294 119.134 120.400 0.046 0.000 2.034 1062 K HA 0.003 4.323 4.320 0.000 0.000 0.214 1062 K C 2.761 179.376 176.600 0.025 0.000 1.051 1062 K CA 2.486 58.793 56.287 0.034 0.000 0.931 1062 K CB -0.859 31.660 32.500 0.032 0.000 0.715 1062 K HN 0.526 nan 8.250 nan 0.000 0.446 1063 L N 0.285 121.525 121.223 0.028 0.000 2.127 1063 L HA -0.113 4.227 4.340 0.000 0.000 0.211 1063 L C 2.925 179.786 176.870 -0.016 0.000 1.089 1063 L CA 2.094 56.939 54.840 0.009 0.000 0.757 1063 L CB -1.649 40.416 42.059 0.009 0.000 0.899 1063 L HN 0.574 nan 8.230 nan 0.000 0.434 1064 A N 0.113 122.920 122.820 -0.021 0.000 1.832 1064 A HA -0.193 4.127 4.320 0.000 0.000 0.214 1064 A C 2.481 180.033 177.584 -0.054 0.000 1.200 1064 A CA 2.238 54.236 52.037 -0.066 0.000 0.610 1064 A CB -0.944 18.007 19.000 -0.081 0.000 0.842 1064 A HN 0.409 nan 8.150 nan 0.000 0.444 1065 E N -0.554 119.628 120.200 -0.030 0.000 2.055 1065 E HA -0.242 4.108 4.350 0.000 0.000 0.209 1065 E C 2.353 178.960 176.600 0.012 0.000 1.036 1065 E CA 2.379 58.783 56.400 0.006 0.000 0.849 1065 E CB -1.620 28.102 29.700 0.037 0.000 0.767 1065 E HN 0.994 nan 8.360 nan 0.000 0.461 1066 V N 0.803 120.724 119.914 0.011 0.000 2.250 1066 V HA -0.177 3.943 4.120 0.000 0.000 0.250 1066 V C 2.720 178.817 176.094 0.004 0.000 1.060 1066 V CA 3.544 65.851 62.300 0.011 0.000 1.030 1066 V CB -1.056 30.774 31.823 0.012 0.000 0.643 1066 V HN 0.817 nan 8.190 nan 0.000 0.445 1067 A N -0.599 122.216 122.820 -0.009 0.000 1.869 1067 A HA -0.325 3.995 4.320 0.000 0.000 0.218 1067 A C 2.585 180.166 177.584 -0.006 0.000 1.203 1067 A CA 3.213 55.242 52.037 -0.015 0.000 0.638 1067 A CB -1.551 17.427 19.000 -0.037 0.000 0.831 1067 A HN 0.784 nan 8.150 nan 0.000 0.450 1068 S N -0.859 114.837 115.700 -0.007 0.000 2.377 1068 S HA -0.286 4.184 4.470 0.000 0.000 0.224 1068 S C 2.151 176.763 174.600 0.021 0.000 1.042 1068 S CA 3.076 61.282 58.200 0.010 0.000 1.086 1068 S CB -0.811 62.405 63.200 0.027 0.000 0.995 1068 S HN 0.924 nan 8.310 nan 0.000 0.428 1069 E N -0.226 119.988 120.200 0.025 0.000 2.023 1069 E HA -0.147 4.203 4.350 0.000 0.000 0.196 1069 E C 2.309 178.920 176.600 0.018 0.000 1.003 1069 E CA 2.307 58.722 56.400 0.025 0.000 0.809 1069 E CB -1.772 27.944 29.700 0.027 0.000 0.755 1069 E HN 1.089 nan 8.360 nan 0.000 0.449 1070 Y N -0.513 119.796 120.300 0.015 0.000 2.389 1070 Y HA 0.558 5.108 4.550 0.000 0.000 0.292 1070 Y C 1.643 177.550 175.900 0.011 0.000 1.117 1070 Y CA 0.322 58.430 58.100 0.013 0.000 1.195 1070 Y CB 0.048 38.516 38.460 0.013 0.000 1.076 1070 Y HN 0.232 nan 8.280 nan 0.000 0.548 1071 L N 1.247 122.476 121.223 0.009 0.000 2.439 1071 L HA 0.598 4.938 4.340 0.000 0.000 0.269 1071 L C 0.511 177.388 176.870 0.011 0.000 1.179 1071 L CA -0.132 54.713 54.840 0.008 0.000 0.828 1071 L CB 0.896 42.956 42.059 0.002 0.000 1.106 1071 L HN 0.655 nan 8.230 nan 0.000 0.467 1072 R N 1.396 121.905 120.500 0.015 0.000 2.799 1072 R HA 0.747 5.087 4.340 0.000 0.000 0.270 1072 R C 0.692 177.007 176.300 0.024 0.000 1.010 1072 R CA -0.179 55.932 56.100 0.018 0.000 0.916 1072 R CB -0.113 30.197 30.300 0.017 0.000 1.228 1072 R HN 0.653 nan 8.270 nan 0.000 0.469 1073 K N -0.130 120.287 120.400 0.028 0.000 2.578 1073 K HA -0.185 4.135 4.320 0.000 0.000 0.222 1073 K C 2.258 178.885 176.600 0.045 0.000 0.673 1073 K CA 3.192 59.503 56.287 0.041 0.000 0.855 1073 K CB -1.807 30.716 32.500 0.039 0.000 0.286 1073 K HN 2.192 nan 8.250 nan 0.000 1.046 1074 G N 0.935 109.760 108.800 0.042 0.000 2.601 1074 G HA2 0.050 4.010 3.960 0.000 0.000 0.214 1074 G HA3 0.050 4.010 3.960 0.000 0.000 0.214 1074 G C 0.987 175.902 174.900 0.025 0.000 1.132 1074 G CA 1.362 46.485 45.100 0.038 0.000 0.761 1074 G HN 1.463 nan 8.290 nan 0.000 0.550 1075 S N -1.025 114.689 115.700 0.022 0.000 2.566 1075 S HA 0.170 4.640 4.470 0.000 0.000 0.280 1075 S C 0.080 174.686 174.600 0.010 0.000 1.343 1075 S CA -0.319 57.890 58.200 0.015 0.000 1.036 1075 S CB 1.160 64.368 63.200 0.014 0.000 0.866 1075 S HN 0.473 nan 8.310 nan 0.000 0.526 1076 Q N 1.741 121.546 119.800 0.008 0.000 2.293 1076 Q HA 0.618 4.958 4.340 0.000 0.000 0.261 1076 Q C -0.673 175.335 176.000 0.013 0.000 0.960 1076 Q CA -0.937 54.869 55.803 0.004 0.000 0.882 1076 Q CB 1.515 30.256 28.738 0.005 0.000 1.275 1076 Q HN 0.836 nan 8.270 nan 0.000 0.445 1077 V N 1.021 120.940 119.914 0.008 0.000 3.156 1077 V HA 0.660 4.780 4.120 0.000 0.000 0.311 1077 V C -1.687 174.436 176.094 0.050 0.000 1.208 1077 V CA -1.005 61.310 62.300 0.025 0.000 1.063 1077 V CB 1.674 33.493 31.823 -0.007 0.000 1.098 1077 V HN 0.823 nan 8.190 nan 0.000 0.452 1078 Y N 1.189 121.466 120.300 -0.040 0.000 2.391 1078 Y HA 0.844 5.394 4.550 0.000 0.000 0.341 1078 Y C -1.123 174.749 175.900 -0.047 0.000 0.965 1078 Y CA -1.405 56.669 58.100 -0.044 0.000 1.067 1078 Y CB 1.621 40.061 38.460 -0.034 0.000 1.199 1078 Y HN 0.677 nan 8.280 nan 0.000 0.450 1079 I N 5.415 125.475 120.570 -0.850 0.000 2.647 1079 I HA 0.387 4.557 4.170 0.000 0.000 0.295 1079 I C -1.102 174.582 176.117 -0.721 0.000 1.078 1079 I CA -0.782 60.158 61.300 -0.601 0.000 1.048 1079 I CB 2.159 39.964 38.000 -0.325 0.000 1.239 1079 I HN 0.740 nan 8.210 nan 0.000 0.421 1080 E N 3.228 123.174 120.200 -0.424 0.000 2.265 1080 E HA 0.673 5.023 4.350 0.000 0.000 0.262 1080 E C -0.922 175.608 176.600 -0.117 0.000 0.889 1080 E CA -0.397 55.863 56.400 -0.233 0.000 0.789 1080 E CB 2.326 31.978 29.700 -0.081 0.000 1.221 1080 E HN 0.904 nan 8.360 nan 0.000 0.414 1081 G N 2.901 111.647 108.800 -0.090 0.000 2.753 1081 G HA2 0.349 4.309 3.960 0.000 0.000 0.303 1081 G HA3 0.349 4.309 3.960 0.000 0.000 0.303 1081 G C -1.294 173.591 174.900 -0.024 0.000 1.242 1081 G CA -0.552 44.521 45.100 -0.044 0.000 0.810 1081 G HN 0.471 nan 8.290 nan 0.000 0.515 1082 Q N -0.951 118.847 119.800 -0.003 0.000 2.445 1082 Q HA 0.630 4.970 4.340 0.000 0.000 0.281 1082 Q C -0.986 175.021 176.000 0.013 0.000 1.101 1082 Q CA -0.835 54.973 55.803 0.008 0.000 0.833 1082 Q CB 2.931 31.682 28.738 0.022 0.000 1.416 1082 Q HN 0.333 nan 8.270 nan 0.000 0.451 1083 L N 1.224 122.459 121.223 0.019 0.000 2.276 1083 L HA 0.740 5.080 4.340 0.000 0.000 0.286 1083 L C -0.062 176.830 176.870 0.036 0.000 1.061 1083 L CA -0.311 54.546 54.840 0.028 0.000 0.807 1083 L CB 0.855 42.931 42.059 0.029 0.000 1.177 1083 L HN 0.745 nan 8.230 nan 0.000 0.429 1084 R N 1.572 122.098 120.500 0.044 0.000 2.518 1084 R HA 0.594 4.934 4.340 0.000 0.000 0.296 1084 R C -0.697 175.639 176.300 0.059 0.000 1.080 1084 R CA -0.689 55.442 56.100 0.052 0.000 0.922 1084 R CB 1.074 31.411 30.300 0.062 0.000 1.184 1084 R HN 0.585 nan 8.270 nan 0.000 0.445 1085 T N 3.528 118.119 114.554 0.062 0.000 2.749 1085 T HA 0.508 4.858 4.350 0.000 0.000 0.287 1085 T C 0.065 174.820 174.700 0.091 0.000 0.970 1085 T CA -0.549 61.597 62.100 0.077 0.000 0.980 1085 T CB 0.372 69.281 68.868 0.068 0.000 0.924 1085 T HN 0.672 nan 8.240 nan 0.000 0.456 1086 R N -0.182 120.392 120.500 0.124 0.000 2.514 1086 R HA 0.780 5.120 4.340 0.000 0.000 0.301 1086 R C -0.428 176.026 176.300 0.256 0.000 0.962 1086 R CA -1.125 55.066 56.100 0.151 0.000 0.882 1086 R CB 0.603 30.979 30.300 0.126 0.000 1.143 1086 R HN 0.494 nan 8.270 nan 0.000 0.452 1087 K N 3.493 124.013 120.400 0.201 0.000 2.174 1087 K HA 0.385 4.705 4.320 0.000 0.000 0.275 1087 K C -0.824 175.953 176.600 0.296 0.000 1.015 1087 K CA -0.441 55.953 56.287 0.178 0.000 0.933 1087 K CB 0.625 33.162 32.500 0.061 0.000 1.025 1087 K HN 0.811 nan 8.250 nan 0.000 0.463 1088 W N 0.090 121.395 121.300 0.010 0.000 3.827 1088 W HA 0.382 5.042 4.660 0.000 0.000 0.307 1088 W C -0.597 175.926 176.519 0.007 0.000 1.204 1088 W CA -0.635 56.715 57.345 0.009 0.000 1.250 1088 W CB -0.355 29.111 29.460 0.010 0.000 1.281 1088 W HN 0.819 nan 8.180 nan 0.000 0.494 1089 T N 0.571 115.117 114.554 -0.013 0.000 2.749 1089 T HA 0.193 4.543 4.350 0.000 0.000 0.295 1089 T C -0.191 174.493 174.700 -0.026 0.000 0.936 1089 T CA -0.046 61.976 62.100 -0.130 0.000 1.060 1089 T CB 2.117 70.956 68.868 -0.048 0.000 0.904 1089 T HN 0.364 nan 8.240 nan 0.000 0.500 1090 D N 2.142 122.451 120.400 -0.152 0.000 2.440 1090 D HA 0.427 5.067 4.640 0.000 0.000 0.269 1090 D C 0.782 177.107 176.300 0.041 0.000 1.249 1090 D CA -0.046 53.997 54.000 0.072 0.000 1.055 1090 D CB 0.462 41.322 40.800 0.100 0.000 1.104 1090 D HN 0.893 nan 8.370 nan 0.000 0.561 1096 R N 0.691 120.854 120.500 -0.562 0.000 2.795 1096 R HA 0.864 5.204 4.340 0.000 0.000 0.275 1096 R C -0.748 175.264 176.300 -0.481 0.000 0.981 1096 R CA -0.918 54.800 56.100 -0.637 0.000 0.917 1096 R CB 1.563 31.223 30.300 -1.067 0.000 1.202 1096 R HN 0.395 nan 8.270 nan 0.000 0.469 1097 Y N -0.381 119.842 120.300 -0.127 0.000 2.462 1097 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 1097 Y C -0.413 175.655 175.900 0.280 0.000 0.976 1097 Y CA -1.023 57.142 58.100 0.108 0.000 1.044 1097 Y CB 2.469 40.960 38.460 0.052 0.000 1.230 1097 Y HN 0.541 nan 8.280 nan 0.000 0.455 1098 T N 2.716 117.473 114.554 0.338 0.000 2.881 1098 T HA 0.477 4.827 4.350 0.000 0.000 0.291 1098 T C -0.365 174.417 174.700 0.137 0.000 0.990 1098 T CA -0.366 61.879 62.100 0.242 0.000 0.976 1098 T CB 1.072 70.074 68.868 0.223 0.000 0.970 1098 T HN 0.793 nan 8.240 nan 0.000 0.438 1099 T N 4.318 118.932 114.554 0.100 0.000 2.837 1099 T HA 0.568 4.918 4.350 0.000 0.000 0.285 1099 T C -0.162 174.576 174.700 0.064 0.000 0.984 1099 T CA -0.692 61.453 62.100 0.076 0.000 1.049 1099 T CB 1.079 69.987 68.868 0.067 0.000 0.947 1099 T HN 0.583 nan 8.240 nan 0.000 0.472 1100 E N 0.845 121.076 120.200 0.053 0.000 2.446 1100 E HA 0.551 4.901 4.350 0.000 0.000 0.276 1100 E C -1.368 175.250 176.600 0.029 0.000 0.969 1100 E CA -0.979 55.445 56.400 0.039 0.000 0.800 1100 E CB 1.968 31.676 29.700 0.012 0.000 1.341 1100 E HN 0.240 nan 8.360 nan 0.000 0.460 1101 V N 1.797 121.717 119.914 0.010 0.000 2.350 1101 V HA 0.276 4.396 4.120 0.000 0.000 0.276 1101 V C -0.610 175.461 176.094 -0.039 0.000 1.028 1101 V CA -0.628 61.662 62.300 -0.015 0.000 0.860 1101 V CB 1.289 33.085 31.823 -0.045 0.000 0.990 1101 V HN 0.384 nan 8.190 nan 0.000 0.453 1102 V N 7.142 127.048 119.914 -0.013 0.000 2.370 1102 V HA 0.452 4.572 4.120 0.000 0.000 0.283 1102 V C -0.056 176.050 176.094 0.020 0.000 1.023 1102 V CA -0.271 62.025 62.300 -0.007 0.000 0.857 1102 V CB 1.992 33.870 31.823 0.091 0.000 0.985 1102 V HN 0.629 nan 8.190 nan 0.000 0.443 1103 V N 8.027 127.929 119.914 -0.019 0.000 2.313 1103 V HA 0.396 4.516 4.120 0.000 0.000 0.252 1103 V C 0.854 177.043 176.094 0.157 0.000 1.112 1103 V CA 0.796 63.109 62.300 0.022 0.000 0.984 1103 V CB -0.594 31.208 31.823 -0.034 0.000 1.157 1103 V HN 1.040 nan 8.190 nan 0.000 0.493 1104 N N 3.801 122.596 118.700 0.159 0.000 2.336 1104 N HA 0.572 5.312 4.740 0.000 0.000 0.191 1104 N C 1.536 177.094 175.510 0.080 0.000 1.266 1104 N CA 0.532 53.685 53.050 0.172 0.000 1.082 1104 N CB -0.478 38.087 38.487 0.130 0.000 1.349 1104 N HN 0.448 nan 8.380 nan 0.000 0.442 1105 V N 0.565 120.507 119.914 0.046 0.000 2.270 1105 V HA 0.295 4.415 4.120 0.000 0.000 0.196 1105 V C 2.244 178.356 176.094 0.030 0.000 0.926 1105 V CA 2.316 64.632 62.300 0.026 0.000 1.068 1105 V CB -1.399 30.434 31.823 0.016 0.000 0.681 1105 V HN 0.890 nan 8.190 nan 0.000 0.475 1106 G N 0.510 109.325 108.800 0.025 0.000 3.352 1106 G HA2 0.463 4.423 3.960 0.000 0.000 0.236 1106 G HA3 0.463 4.423 3.960 0.000 0.000 0.236 1106 G C 0.397 175.315 174.900 0.030 0.000 1.324 1106 G CA 0.751 45.867 45.100 0.026 0.000 1.404 1106 G HN 1.180 nan 8.290 nan 0.000 0.542 1107 G N -1.044 107.775 108.800 0.032 0.000 2.521 1107 G HA2 0.676 4.636 3.960 0.000 0.000 0.323 1107 G HA3 0.676 4.636 3.960 0.000 0.000 0.323 1107 G C -0.800 174.117 174.900 0.028 0.000 1.211 1107 G CA -0.389 44.724 45.100 0.022 0.000 0.979 1107 G HN 0.229 nan 8.290 nan 0.000 0.490 1108 T N -0.059 114.502 114.554 0.012 0.000 2.775 1108 T HA 0.497 4.847 4.350 0.000 0.000 0.320 1108 T C -1.086 173.614 174.700 0.000 0.000 1.597 1108 T CA -0.603 61.517 62.100 0.033 0.000 1.022 1108 T CB 1.811 70.734 68.868 0.091 0.000 1.485 1108 T HN 0.582 nan 8.240 nan 0.000 0.494 1109 M N 1.750 121.365 119.600 0.025 0.000 2.518 1109 M HA 0.564 5.044 4.480 0.000 0.000 0.300 1109 M C -2.005 174.338 176.300 0.071 0.000 1.175 1109 M CA -0.451 54.855 55.300 0.009 0.000 0.890 1109 M CB 2.225 34.814 32.600 -0.019 0.000 1.710 1109 M HN 0.792 nan 8.290 nan 0.000 0.453 1110 Q N 2.430 122.288 119.800 0.097 0.000 2.320 1110 Q HA 0.623 4.963 4.340 0.000 0.000 0.272 1110 Q C -0.727 175.319 176.000 0.077 0.000 1.023 1110 Q CA -0.468 55.396 55.803 0.102 0.000 0.855 1110 Q CB 2.562 31.392 28.738 0.153 0.000 1.367 1110 Q HN 0.874 nan 8.270 nan 0.000 0.406 1111 M N 3.133 122.761 119.600 0.046 0.000 2.211 1111 M HA 0.573 5.053 4.480 0.000 0.000 0.356 1111 M C -0.925 175.395 176.300 0.032 0.000 1.216 1111 M CA 0.180 55.499 55.300 0.033 0.000 1.134 1111 M CB -0.245 32.368 32.600 0.021 0.000 1.564 1111 M HN 0.626 nan 8.290 nan 0.000 0.463 1112 L N 0.000 121.241 121.223 0.030 0.000 2.949 1112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1112 L CA 0.000 54.853 54.840 0.021 0.000 0.813 1112 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1112 L HN 0.000 nan 8.230 nan 0.000 0.502