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 1tcz_1_F DATA FIRST_RESID 1015 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 1015 S HA 0.000 nan 4.470 nan 0.000 0.327 1015 S C 0.000 174.540 174.600 -0.100 0.000 1.055 1015 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 1015 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 1016 D N 2.684 123.027 120.400 -0.095 0.000 2.927 1016 D HA -0.067 4.572 4.640 -0.001 0.000 0.236 1016 D C -2.530 173.642 176.300 -0.213 0.000 1.163 1016 D CA 0.680 54.602 54.000 -0.130 0.000 0.801 1016 D CB -0.726 40.001 40.800 -0.121 0.000 0.975 1016 D HN 0.418 nan 8.370 nan 0.000 0.413 1017 P HA 0.380 nan 4.420 nan 0.000 0.271 1017 P C -0.832 176.177 177.300 -0.485 0.000 1.218 1017 P CA -0.359 62.523 63.100 -0.364 0.000 0.780 1017 P CB 1.093 32.558 31.700 -0.392 0.000 0.901 1018 A N 3.017 125.630 122.820 -0.345 0.000 2.391 1018 A HA 0.263 4.582 4.320 -0.001 0.000 0.316 1018 A C -0.151 177.431 177.584 -0.003 0.000 1.381 1018 A CA -0.353 51.580 52.037 -0.172 0.000 0.998 1018 A CB -0.623 18.248 19.000 -0.214 0.000 1.147 1018 A HN 0.494 nan 8.150 nan 0.000 0.545 1019 H N 1.712 120.862 119.070 0.133 0.000 2.511 1019 H HA 0.406 4.962 4.556 -0.000 0.000 0.346 1019 H C 0.868 176.229 175.328 0.054 0.000 1.128 1019 H CA 0.538 56.629 56.048 0.071 0.000 1.342 1019 H CB 1.290 31.059 29.762 0.012 0.000 1.470 1019 H HN 0.707 nan 8.280 nan 0.000 0.546 1020 T N -0.726 113.866 114.554 0.063 0.000 2.923 1020 T HA 0.821 5.171 4.350 -0.001 0.000 0.281 1020 T C 0.108 174.618 174.700 -0.316 0.000 0.995 1020 T CA -0.725 61.259 62.100 -0.194 0.000 0.985 1020 T CB 1.946 70.666 68.868 -0.247 0.000 1.114 1020 T HN 0.739 nan 8.240 nan 0.000 0.548 1021 A N 0.496 122.957 122.820 -0.598 0.000 2.581 1021 A HA 0.868 5.187 4.320 -0.001 0.000 0.290 1021 A C -0.324 176.936 177.584 -0.541 0.000 1.119 1021 A CA -0.735 50.931 52.037 -0.619 0.000 0.670 1021 A CB 1.148 19.610 19.000 -0.897 0.000 1.280 1021 A HN 1.461 nan 8.150 nan 0.000 0.425 1022 T N -1.931 112.511 114.554 -0.187 0.000 2.903 1022 T HA 0.987 5.337 4.350 -0.001 0.000 0.299 1022 T C -0.421 174.422 174.700 0.239 0.000 1.093 1022 T CA -0.106 62.033 62.100 0.066 0.000 1.002 1022 T CB 1.605 70.482 68.868 0.015 0.000 1.127 1022 T HN 2.512 nan 8.240 nan 0.000 0.488 1023 A N 1.558 124.535 122.820 0.261 0.000 2.597 1023 A HA 0.792 5.111 4.320 -0.001 0.000 0.292 1023 A C -3.349 174.289 177.584 0.091 0.000 1.057 1023 A CA -1.505 50.638 52.037 0.177 0.000 0.674 1023 A CB 0.421 19.549 19.000 0.214 0.000 1.278 1023 A HN 0.642 nan 8.150 nan 0.000 0.416 1024 P HA 0.346 nan 4.420 nan 0.000 0.265 1024 P C 0.235 177.537 177.300 0.004 0.000 1.193 1024 P CA 0.710 63.823 63.100 0.023 0.000 0.765 1024 P CB 0.788 32.497 31.700 0.015 0.000 0.823 1025 G N 1.363 110.165 108.800 0.003 0.000 2.420 1025 G HA2 0.536 4.496 3.960 -0.001 0.000 0.331 1025 G HA3 0.536 4.496 3.960 -0.001 0.000 0.331 1025 G C 0.045 174.940 174.900 -0.008 0.000 1.168 1025 G CA -0.894 44.200 45.100 -0.009 0.000 0.936 1025 G HN 0.539 nan 8.290 nan 0.000 0.479 1026 G N 0.949 109.742 108.800 -0.013 0.000 4.683 1026 G HA2 0.379 4.339 3.960 -0.001 0.000 0.273 1026 G HA3 0.379 4.339 3.960 -0.001 0.000 0.273 1026 G C 0.383 175.279 174.900 -0.006 0.000 1.065 1026 G CA -0.446 44.650 45.100 -0.008 0.000 0.837 1026 G HN 0.520 nan 8.290 nan 0.000 0.526 1027 L N 1.105 122.324 121.223 -0.006 0.000 2.499 1027 L HA 0.154 4.494 4.340 -0.001 0.000 0.281 1027 L C 1.638 178.507 176.870 -0.003 0.000 1.234 1027 L CA 0.289 55.127 54.840 -0.004 0.000 0.839 1027 L CB 1.070 43.127 42.059 -0.003 0.000 1.104 1027 L HN 0.296 nan 8.230 nan 0.000 0.500 1028 S N -0.494 115.205 115.700 -0.002 0.000 2.559 1028 S HA 0.595 5.064 4.470 -0.001 0.000 0.226 1028 S C 0.148 174.746 174.600 -0.003 0.000 1.000 1028 S CA 0.067 58.265 58.200 -0.003 0.000 0.948 1028 S CB 0.600 63.798 63.200 -0.004 0.000 0.870 1028 S HN 0.771 nan 8.310 nan 0.000 0.497 1029 A N 1.089 123.908 122.820 -0.002 0.000 2.511 1029 A HA 0.618 4.937 4.320 -0.001 0.000 0.293 1029 A C -1.499 176.084 177.584 -0.001 0.000 1.098 1029 A CA -1.096 50.940 52.037 -0.002 0.000 0.643 1029 A CB 0.486 19.485 19.000 -0.002 0.000 1.302 1029 A HN 0.197 nan 8.150 nan 0.000 0.446 1030 K N -0.028 120.371 120.400 -0.000 0.000 2.414 1030 K HA 0.462 4.781 4.320 -0.001 0.000 0.272 1030 K C -0.126 176.474 176.600 0.001 0.000 0.993 1030 K CA 0.743 57.030 56.287 0.000 0.000 0.964 1030 K CB 0.786 33.286 32.500 0.000 0.000 0.925 1030 K HN 1.005 nan 8.250 nan 0.000 0.487 1031 A N 4.379 127.199 122.820 0.001 0.000 2.385 1031 A HA 0.418 4.738 4.320 -0.001 0.000 0.290 1031 A C -2.538 175.046 177.584 -0.001 0.000 1.094 1031 A CA -1.552 50.486 52.037 0.001 0.000 0.729 1031 A CB 0.966 19.968 19.000 0.003 0.000 1.194 1031 A HN 0.437 nan 8.150 nan 0.000 0.442 1032 P HA 0.420 nan 4.420 nan 0.000 0.276 1032 P C 0.250 177.547 177.300 -0.006 0.000 1.252 1032 P CA -0.083 63.015 63.100 -0.003 0.000 0.802 1032 P CB 0.974 32.672 31.700 -0.003 0.000 1.035 1033 A N 2.354 125.174 122.820 -0.000 0.000 2.520 1033 A HA 0.300 4.619 4.320 -0.001 0.000 0.235 1033 A C 1.027 178.610 177.584 -0.002 0.000 1.065 1033 A CA 0.442 52.483 52.037 0.008 0.000 0.764 1033 A CB -0.785 18.232 19.000 0.027 0.000 1.002 1033 A HN 0.696 nan 8.150 nan 0.000 0.502 1034 M N -0.471 119.126 119.600 -0.006 0.000 3.008 1034 M HA -0.119 4.361 4.480 -0.001 0.000 0.213 1034 M C 0.344 176.556 176.300 -0.146 0.000 0.575 1034 M CA 1.182 56.431 55.300 -0.086 0.000 0.809 1034 M CB -3.169 29.378 32.600 -0.087 0.000 2.887 1034 M HN 0.717 nan 8.290 nan 0.000 0.325 1035 T N 2.603 117.112 114.554 -0.075 0.000 2.761 1035 T HA 0.443 4.792 4.350 -0.001 0.000 0.296 1035 T C -2.183 172.509 174.700 -0.012 0.000 0.934 1035 T CA -0.814 61.258 62.100 -0.046 0.000 1.091 1035 T CB 1.183 70.049 68.868 -0.004 0.000 0.896 1035 T HN 0.025 nan 8.240 nan 0.000 0.515 1036 P HA 0.229 nan 4.420 nan 0.000 0.268 1036 P C -0.691 176.717 177.300 0.181 0.000 1.205 1036 P CA -0.095 63.110 63.100 0.176 0.000 0.771 1036 P CB 0.504 32.410 31.700 0.345 0.000 0.858 1037 L N 3.205 124.497 121.223 0.115 0.000 2.319 1037 L HA 0.703 5.043 4.340 -0.001 0.000 0.267 1037 L C 0.372 177.249 176.870 0.011 0.000 1.011 1037 L CA -0.897 53.967 54.840 0.040 0.000 0.818 1037 L CB 1.607 43.601 42.059 -0.109 0.000 1.316 1037 L HN 0.393 nan 8.230 nan 0.000 0.432 1038 M N 0.521 120.137 119.600 0.028 0.000 2.716 1038 M HA 0.610 5.090 4.480 -0.001 0.000 0.278 1038 M C -1.818 174.472 176.300 -0.017 0.000 1.281 1038 M CA -0.895 54.414 55.300 0.015 0.000 0.814 1038 M CB 2.240 34.940 32.600 0.166 0.000 1.719 1038 M HN 0.300 nan 8.290 nan 0.000 0.457 1039 L N 1.368 122.582 121.223 -0.015 0.000 2.325 1039 L HA 0.369 4.709 4.340 -0.001 0.000 0.279 1039 L C -0.200 176.672 176.870 0.004 0.000 1.054 1039 L CA -0.609 54.218 54.840 -0.022 0.000 0.804 1039 L CB 1.156 43.201 42.059 -0.023 0.000 1.200 1039 L HN 0.735 nan 8.230 nan 0.000 0.436 1040 D N 1.545 121.944 120.400 -0.002 0.000 2.371 1040 D HA -0.031 4.609 4.640 -0.001 0.000 0.256 1040 D C 1.182 177.486 176.300 0.006 0.000 1.193 1040 D CA -0.095 53.908 54.000 0.005 0.000 0.881 1040 D CB 1.554 42.353 40.800 -0.001 0.000 1.143 1040 D HN 0.713 nan 8.370 nan 0.000 0.473 1041 T N 0.632 115.193 114.554 0.011 0.000 2.977 1041 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 1041 T C 1.694 176.398 174.700 0.007 0.000 1.105 1041 T CA 1.197 63.303 62.100 0.010 0.000 1.116 1041 T CB 0.162 69.038 68.868 0.013 0.000 0.878 1041 T HN 0.234 nan 8.240 nan 0.000 0.509 1042 S N 1.448 117.151 115.700 0.005 0.000 2.370 1042 S HA -0.005 4.465 4.470 -0.001 0.000 0.214 1042 S C 2.347 176.949 174.600 0.002 0.000 1.033 1042 S CA 0.932 59.134 58.200 0.003 0.000 0.941 1042 S CB -0.498 62.704 63.200 0.002 0.000 0.886 1042 S HN 0.751 nan 8.310 nan 0.000 0.521 1043 S N 0.508 116.209 115.700 0.001 0.000 2.458 1043 S HA 0.230 4.700 4.470 -0.001 0.000 0.223 1043 S C 0.768 175.367 174.600 -0.000 0.000 1.019 1043 S CA 0.261 58.461 58.200 0.000 0.000 0.937 1043 S CB -0.356 62.843 63.200 -0.001 0.000 0.788 1043 S HN 0.581 nan 8.310 nan 0.000 0.511 1044 R N 0.419 120.918 120.500 -0.002 0.000 3.872 1044 R HA -0.091 4.249 4.340 -0.001 0.000 0.341 1044 R C -0.774 175.518 176.300 -0.013 0.000 1.172 1044 R CA 0.808 56.905 56.100 -0.005 0.000 0.901 1044 R CB -2.114 28.186 30.300 -0.000 0.000 1.422 1044 R HN 0.517 nan 8.270 nan 0.000 0.523 1045 K N 0.925 121.316 120.400 -0.015 0.000 2.090 1045 K HA 0.411 4.731 4.320 -0.001 0.000 0.250 1045 K C 0.606 177.180 176.600 -0.043 0.000 1.004 1045 K CA -0.622 55.651 56.287 -0.022 0.000 0.919 1045 K CB 0.677 33.169 32.500 -0.014 0.000 1.045 1045 K HN -0.019 nan 8.250 nan 0.000 0.471 1046 L N 2.241 123.422 121.223 -0.071 0.000 2.380 1046 L HA 0.230 4.569 4.340 -0.001 0.000 0.273 1046 L C 0.002 176.834 176.870 -0.064 0.000 1.138 1046 L CA -0.338 54.435 54.840 -0.113 0.000 0.832 1046 L CB 0.726 42.662 42.059 -0.206 0.000 1.124 1046 L HN 0.423 nan 8.230 nan 0.000 0.454 1047 V N 0.291 120.179 119.914 -0.043 0.000 3.181 1047 V HA 0.816 4.936 4.120 -0.001 0.000 0.308 1047 V C -0.135 175.970 176.094 0.019 0.000 1.214 1047 V CA -1.145 61.149 62.300 -0.009 0.000 1.053 1047 V CB 1.579 33.403 31.823 0.003 0.000 1.069 1047 V HN 0.777 nan 8.190 nan 0.000 0.441 1048 A N 0.959 123.799 122.820 0.034 0.000 2.477 1048 A HA 0.434 4.753 4.320 -0.001 0.000 0.246 1048 A C -0.450 177.219 177.584 0.142 0.000 1.078 1048 A CA -0.054 52.028 52.037 0.075 0.000 0.770 1048 A CB -0.182 18.846 19.000 0.048 0.000 1.011 1048 A HN 1.453 nan 8.150 nan 0.000 0.494 1049 W N 3.230 124.523 121.300 -0.011 0.000 2.251 1049 W HA 0.258 4.918 4.660 -0.000 0.000 0.327 1049 W C 0.434 176.959 176.519 0.010 0.000 1.361 1049 W CA 0.092 57.433 57.345 -0.007 0.000 1.234 1049 W CB 0.438 29.898 29.460 -0.001 0.000 1.212 1049 W HN 0.856 nan 8.180 nan 0.000 0.557 1050 D N 2.517 122.719 120.400 -0.330 0.000 2.312 1050 D HA 0.016 4.655 4.640 -0.001 0.000 0.211 1050 D C 1.797 177.643 176.300 -0.756 0.000 0.964 1050 D CA 1.076 54.828 54.000 -0.413 0.000 0.877 1050 D CB -0.483 40.166 40.800 -0.251 0.000 0.924 1050 D HN 0.767 nan 8.370 nan 0.000 0.515 1051 G N -0.553 107.185 108.800 -1.771 0.000 2.179 1051 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 1051 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 1051 G C 1.083 175.357 174.900 -1.043 0.000 0.977 1051 G CA 1.228 45.173 45.100 -1.925 0.000 0.641 1051 G HN 0.722 nan 8.290 nan 0.000 0.533 1052 T N -3.970 110.181 114.554 -0.671 0.000 2.980 1052 T HA 0.335 4.685 4.350 -0.001 0.000 0.252 1052 T C 0.870 175.543 174.700 -0.045 0.000 0.962 1052 T CA 1.155 63.108 62.100 -0.245 0.000 0.932 1052 T CB 0.526 69.285 68.868 -0.180 0.000 1.188 1052 T HN 0.386 nan 8.240 nan 0.000 0.500 1053 T N 3.970 118.542 114.554 0.031 0.000 2.727 1053 T HA 0.309 4.658 4.350 -0.001 0.000 0.295 1053 T C -0.699 174.196 174.700 0.324 0.000 0.915 1053 T CA -0.450 61.750 62.100 0.167 0.000 1.066 1053 T CB 0.525 69.492 68.868 0.166 0.000 0.891 1053 T HN 0.238 nan 8.240 nan 0.000 0.516 1054 D N 2.547 123.059 120.400 0.186 0.000 2.458 1054 D HA 0.277 4.917 4.640 -0.001 0.000 0.243 1054 D C 1.497 177.848 176.300 0.086 0.000 1.146 1054 D CA 0.932 55.022 54.000 0.151 0.000 0.877 1054 D CB 0.567 41.415 40.800 0.080 0.000 1.176 1054 D HN 0.851 nan 8.370 nan 0.000 0.461 1055 G N 1.990 110.794 108.800 0.007 0.000 2.175 1055 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.265 1055 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.265 1055 G C 1.058 175.888 174.900 -0.116 0.000 0.979 1055 G CA 0.700 45.750 45.100 -0.084 0.000 0.663 1055 G HN 0.696 nan 8.290 nan 0.000 0.533 1056 A N -0.459 122.311 122.820 -0.083 0.000 2.123 1056 A HA 0.701 5.021 4.320 -0.001 0.000 0.214 1056 A C 1.741 179.160 177.584 -0.275 0.000 1.152 1056 A CA 1.653 53.650 52.037 -0.067 0.000 0.728 1056 A CB -0.123 18.971 19.000 0.156 0.000 0.814 1056 A HN 2.067 nan 8.150 nan 0.000 0.464 1057 A N 0.201 122.583 122.820 -0.730 0.000 2.488 1057 A HA 0.414 4.733 4.320 -0.001 0.000 0.249 1057 A C 1.027 178.399 177.584 -0.354 0.000 1.083 1057 A CA 0.495 52.033 52.037 -0.832 0.000 0.768 1057 A CB 0.153 18.159 19.000 -1.655 0.000 1.017 1057 A HN 1.207 nan 8.150 nan 0.000 0.496 1058 V N 0.286 120.134 119.914 -0.110 0.000 3.548 1058 V HA 0.651 4.771 4.120 -0.001 0.000 0.279 1058 V C 0.659 176.854 176.094 0.169 0.000 1.446 1058 V CA 0.671 62.990 62.300 0.031 0.000 1.023 1058 V CB -0.475 31.324 31.823 -0.039 0.000 0.820 1058 V HN 1.600 nan 8.190 nan 0.000 0.438 1059 G N -0.137 108.797 108.800 0.223 0.000 2.495 1059 G HA2 0.638 4.598 3.960 -0.001 0.000 0.294 1059 G HA3 0.638 4.598 3.960 -0.001 0.000 0.294 1059 G C -2.028 172.961 174.900 0.149 0.000 1.397 1059 G CA -0.701 44.536 45.100 0.229 0.000 0.790 1059 G HN 0.162 nan 8.290 nan 0.000 0.486 1060 I N 0.692 121.290 120.570 0.045 0.000 2.447 1060 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 1060 I C -0.332 175.824 176.117 0.065 0.000 1.023 1060 I CA -0.806 60.449 61.300 -0.074 0.000 1.083 1060 I CB 1.964 39.677 38.000 -0.479 0.000 1.245 1060 I HN 0.436 nan 8.210 nan 0.000 0.434 1061 L N 6.121 127.363 121.223 0.032 0.000 2.601 1061 L HA 0.071 4.410 4.340 -0.001 0.000 0.277 1061 L C 1.088 177.944 176.870 -0.022 0.000 1.219 1061 L CA 0.901 55.760 54.840 0.030 0.000 0.915 1061 L CB 1.019 43.081 42.059 0.006 0.000 1.160 1061 L HN 0.804 nan 8.230 nan 0.000 0.494 1062 A N 4.606 127.329 122.820 -0.161 0.000 2.063 1062 A HA 0.362 4.682 4.320 -0.001 0.000 0.211 1062 A C 0.330 177.825 177.584 -0.149 0.000 1.177 1062 A CA 0.398 52.221 52.037 -0.357 0.000 0.759 1062 A CB 0.239 18.656 19.000 -0.973 0.000 0.857 1062 A HN 0.459 nan 8.150 nan 0.000 0.468 1063 V N 0.388 120.245 119.914 -0.094 0.000 2.531 1063 V HA 0.626 4.745 4.120 -0.001 0.000 0.301 1063 V C 0.431 176.512 176.094 -0.022 0.000 1.034 1063 V CA -1.047 61.224 62.300 -0.049 0.000 0.865 1063 V CB 1.048 32.840 31.823 -0.052 0.000 0.995 1063 V HN 0.472 nan 8.190 nan 0.000 0.424 1064 A N 3.572 126.386 122.820 -0.011 0.000 2.587 1064 A HA 0.627 4.946 4.320 -0.001 0.000 0.235 1064 A C 0.492 178.074 177.584 -0.004 0.000 1.044 1064 A CA 0.978 53.012 52.037 -0.005 0.000 0.754 1064 A CB 0.031 19.030 19.000 -0.002 0.000 0.968 1064 A HN 1.763 nan 8.150 nan 0.000 0.509 1065 A N 2.147 124.966 122.820 -0.002 0.000 2.567 1065 A HA 0.850 5.170 4.320 -0.001 0.000 0.289 1065 A C -0.796 176.788 177.584 -0.000 0.000 1.177 1065 A CA 0.015 52.051 52.037 -0.000 0.000 0.694 1065 A CB 1.279 20.280 19.000 0.002 0.000 1.292 1065 A HN 1.230 nan 8.150 nan 0.000 0.425 1066 D N -2.689 117.712 120.400 0.000 0.000 2.895 1066 D HA 0.302 4.942 4.640 -0.001 0.000 0.320 1066 D C 0.709 177.009 176.300 -0.000 0.000 1.249 1066 D CA 0.032 54.032 54.000 -0.000 0.000 0.997 1066 D CB -0.044 40.756 40.800 -0.000 0.000 1.430 1066 D HN 0.320 nan 8.370 nan 0.000 0.558 1067 Q N -0.150 119.649 119.800 -0.001 0.000 2.364 1067 Q HA -0.106 4.234 4.340 -0.001 0.000 0.209 1067 Q C 1.261 177.261 176.000 -0.000 0.000 0.977 1067 Q CA 2.271 58.074 55.803 -0.001 0.000 0.885 1067 Q CB -1.295 27.443 28.738 -0.001 0.000 0.941 1067 Q HN 0.684 nan 8.270 nan 0.000 0.464 1068 T N -2.730 111.824 114.554 0.000 0.000 3.081 1068 T HA 0.154 4.503 4.350 -0.001 0.000 0.255 1068 T C 0.585 175.286 174.700 0.001 0.000 1.113 1068 T CA -0.024 62.076 62.100 0.001 0.000 1.082 1068 T CB -0.055 68.813 68.868 0.000 0.000 0.939 1068 T HN 0.122 nan 8.240 nan 0.000 0.506 1069 S N 3.064 118.765 115.700 0.002 0.000 2.443 1069 S HA 0.222 4.692 4.470 -0.001 0.000 0.284 1069 S C 1.626 176.230 174.600 0.005 0.000 1.206 1069 S CA 0.003 58.205 58.200 0.004 0.000 1.074 1069 S CB 0.923 64.126 63.200 0.004 0.000 0.963 1069 S HN 0.712 nan 8.310 nan 0.000 0.501 1070 T N -0.171 114.387 114.554 0.006 0.000 2.951 1070 T HA -0.014 4.335 4.350 -0.001 0.000 0.268 1070 T C 0.926 175.634 174.700 0.013 0.000 1.073 1070 T CA 0.917 63.021 62.100 0.008 0.000 1.134 1070 T CB -0.362 68.510 68.868 0.007 0.000 0.884 1070 T HN 0.669 nan 8.240 nan 0.000 0.479 1071 T N -0.258 114.306 114.554 0.017 0.000 2.909 1071 T HA 0.707 5.057 4.350 -0.001 0.000 0.299 1071 T C -0.948 173.775 174.700 0.038 0.000 1.073 1071 T CA -1.148 60.970 62.100 0.031 0.000 0.999 1071 T CB 1.879 70.766 68.868 0.032 0.000 1.098 1071 T HN 0.235 nan 8.240 nan 0.000 0.477 1072 L N 1.516 122.781 121.223 0.070 0.000 2.342 1072 L HA 0.648 4.987 4.340 -0.001 0.000 0.271 1072 L C -0.050 176.913 176.870 0.156 0.000 1.008 1072 L CA -1.041 53.851 54.840 0.087 0.000 0.818 1072 L CB 2.422 44.523 42.059 0.070 0.000 1.296 1072 L HN 0.740 nan 8.230 nan 0.000 0.427 1073 T N 2.756 117.361 114.554 0.086 0.000 2.758 1073 T HA 0.641 4.991 4.350 -0.001 0.000 0.285 1073 T C -0.680 174.038 174.700 0.029 0.000 0.981 1073 T CA -0.262 61.845 62.100 0.011 0.000 0.965 1073 T CB 0.481 69.298 68.868 -0.084 0.000 0.927 1073 T HN 0.395 nan 8.240 nan 0.000 0.448 1074 F N 0.501 120.345 119.950 -0.177 0.000 2.613 1074 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 1074 F C -1.391 174.282 175.800 -0.212 0.000 1.075 1074 F CA -1.895 55.978 58.000 -0.212 0.000 0.945 1074 F CB 0.966 39.912 39.000 -0.092 0.000 1.310 1074 F HN 0.384 nan 8.300 nan 0.000 0.467 1075 Y N 1.445 121.759 120.300 0.023 0.000 2.319 1075 Y HA 0.308 4.857 4.550 -0.001 0.000 0.328 1075 Y C 1.088 177.009 175.900 0.036 0.000 1.133 1075 Y CA -0.306 57.767 58.100 -0.045 0.000 1.265 1075 Y CB 1.418 39.846 38.460 -0.054 0.000 1.218 1075 Y HN 0.713 nan 8.280 nan 0.000 0.508 1076 K N -0.291 120.194 120.400 0.143 0.000 2.402 1076 K HA 0.351 4.670 4.320 -0.001 0.000 0.204 1076 K C -0.291 176.418 176.600 0.182 0.000 1.056 1076 K CA 0.017 56.410 56.287 0.176 0.000 1.069 1076 K CB 0.573 33.115 32.500 0.071 0.000 0.888 1076 K HN 0.495 nan 8.250 nan 0.000 0.546 1077 S N -1.094 114.732 115.700 0.210 0.000 2.643 1077 S HA 0.790 5.260 4.470 -0.001 0.000 0.270 1077 S C -0.238 174.448 174.600 0.142 0.000 1.166 1077 S CA -0.322 57.971 58.200 0.156 0.000 0.815 1077 S CB 1.551 64.838 63.200 0.144 0.000 1.139 1077 S HN 0.637 nan 8.310 nan 0.000 0.472 1078 G N -0.154 108.636 108.800 -0.016 0.000 2.479 1078 G HA2 0.301 4.261 3.960 -0.001 0.000 0.686 1078 G HA3 0.301 4.261 3.960 -0.001 0.000 0.686 1078 G C -0.895 173.784 174.900 -0.369 0.000 1.295 1078 G CA -0.369 44.557 45.100 -0.290 0.000 0.922 1078 G HN 1.250 nan 8.290 nan 0.000 0.582 1079 T N 0.938 115.097 114.554 -0.660 0.000 2.786 1079 T HA 0.677 5.027 4.350 -0.001 0.000 0.283 1079 T C -0.805 173.423 174.700 -0.786 0.000 0.992 1079 T CA -0.055 61.776 62.100 -0.448 0.000 0.954 1079 T CB 0.735 69.452 68.868 -0.252 0.000 0.934 1079 T HN 0.498 nan 8.240 nan 0.000 0.440 1080 F N 1.546 121.410 119.950 -0.144 0.000 2.508 1080 F HA 0.535 5.061 4.527 -0.001 0.000 0.325 1080 F C 0.915 176.705 175.800 -0.017 0.000 1.090 1080 F CA -1.363 56.550 58.000 -0.144 0.000 0.945 1080 F CB 1.349 40.203 39.000 -0.244 0.000 1.156 1080 F HN 0.200 nan 8.300 nan 0.000 0.463 1081 R N 1.351 121.932 120.500 0.134 0.000 2.438 1081 R HA 0.040 4.380 4.340 -0.001 0.000 0.287 1081 R C 0.616 177.086 176.300 0.283 0.000 1.077 1081 R CA -0.346 55.858 56.100 0.174 0.000 1.034 1081 R CB 0.401 30.765 30.300 0.107 0.000 0.993 1081 R HN 0.782 nan 8.270 nan 0.000 0.459 1082 Y N 3.279 123.727 120.300 0.246 0.000 2.193 1082 Y HA -0.291 4.258 4.550 -0.001 0.000 0.285 1082 Y C 2.130 178.274 175.900 0.407 0.000 1.166 1082 Y CA 2.295 60.638 58.100 0.405 0.000 1.181 1082 Y CB 0.145 38.775 38.460 0.283 0.000 0.976 1082 Y HN 0.655 nan 8.280 nan 0.000 0.520 1083 E N -1.129 119.202 120.200 0.218 0.000 2.371 1083 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 1083 E C 0.896 177.519 176.600 0.038 0.000 1.012 1083 E CA 1.173 57.623 56.400 0.083 0.000 0.860 1083 E CB -0.280 29.492 29.700 0.119 0.000 0.811 1083 E HN 0.491 nan 8.360 nan 0.000 0.502 1084 D N 1.001 121.427 120.400 0.044 0.000 2.271 1084 D HA 0.045 4.684 4.640 -0.001 0.000 0.206 1084 D C 0.414 176.656 176.300 -0.096 0.000 0.967 1084 D CA 0.227 54.227 54.000 0.000 0.000 0.867 1084 D CB 0.451 41.272 40.800 0.036 0.000 0.960 1084 D HN -0.005 nan 8.370 nan 0.000 0.509 1085 V N 2.146 121.935 119.914 -0.209 0.000 2.555 1085 V HA 0.044 4.164 4.120 -0.001 0.000 0.286 1085 V C 0.816 176.557 176.094 -0.589 0.000 1.044 1085 V CA -0.174 61.797 62.300 -0.549 0.000 1.026 1085 V CB 1.296 32.472 31.823 -1.079 0.000 0.981 1085 V HN 0.045 nan 8.190 nan 0.000 0.480 1086 L N 5.393 126.375 121.223 -0.401 0.000 2.422 1086 L HA 0.263 4.602 4.340 -0.001 0.000 0.256 1086 L C -0.193 176.604 176.870 -0.122 0.000 1.202 1086 L CA -0.223 54.503 54.840 -0.190 0.000 1.119 1086 L CB -0.337 41.668 42.059 -0.089 0.000 1.383 1086 L HN 0.657 nan 8.230 nan 0.000 0.411 1087 W N 3.133 124.451 121.300 0.029 0.000 2.170 1087 W HA 0.178 4.838 4.660 -0.001 0.000 0.342 1087 W C -1.381 175.154 176.519 0.026 0.000 1.294 1087 W CA -1.300 56.090 57.345 0.076 0.000 1.246 1087 W CB -0.349 29.148 29.460 0.061 0.000 1.156 1087 W HN 0.236 nan 8.180 nan 0.000 0.572 1088 P HA 0.007 nan 4.420 nan 0.000 0.275 1088 P C 0.473 177.795 177.300 0.036 0.000 1.228 1088 P CA 0.026 63.168 63.100 0.070 0.000 0.786 1088 P CB 1.239 32.910 31.700 -0.049 0.000 0.927 1089 E N 1.952 122.155 120.200 0.005 0.000 2.118 1089 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 1089 E C 1.935 178.507 176.600 -0.046 0.000 0.992 1089 E CA 1.775 58.171 56.400 -0.007 0.000 0.804 1089 E CB -0.712 28.981 29.700 -0.011 0.000 0.741 1089 E HN 0.604 nan 8.360 nan 0.000 0.458 1090 A N 1.018 123.783 122.820 -0.091 0.000 2.131 1090 A HA -0.039 4.281 4.320 -0.001 0.000 0.220 1090 A C 1.591 179.077 177.584 -0.163 0.000 1.158 1090 A CA 1.190 53.149 52.037 -0.131 0.000 0.665 1090 A CB -0.235 18.660 19.000 -0.174 0.000 0.795 1090 A HN 0.147 nan 8.150 nan 0.000 0.460 1091 A N 0.827 123.543 122.820 -0.173 0.000 2.922 1091 A HA 0.462 4.782 4.320 -0.001 0.000 0.298 1091 A C 1.255 178.786 177.584 -0.088 0.000 1.588 1091 A CA 0.327 52.263 52.037 -0.168 0.000 1.288 1091 A CB -0.558 18.345 19.000 -0.161 0.000 1.130 1091 A HN 0.731 nan 8.150 nan 0.000 0.557 1092 S N 0.346 116.002 115.700 -0.073 0.000 2.558 1092 S HA 0.028 4.498 4.470 -0.001 0.000 0.217 1092 S C 0.227 174.804 174.600 -0.038 0.000 0.975 1092 S CA 0.410 58.583 58.200 -0.044 0.000 0.912 1092 S CB -0.211 62.967 63.200 -0.036 0.000 0.776 1092 S HN 0.660 nan 8.310 nan 0.000 0.526 1093 D N 1.374 121.745 120.400 -0.049 0.000 2.329 1093 D HA 0.257 4.896 4.640 -0.001 0.000 0.232 1093 D C 0.862 177.121 176.300 -0.068 0.000 1.088 1093 D CA -0.463 53.510 54.000 -0.045 0.000 0.835 1093 D CB 1.269 42.047 40.800 -0.035 0.000 1.078 1093 D HN 0.198 nan 8.370 nan 0.000 0.495 1094 E N 1.890 122.050 120.200 -0.067 0.000 2.058 1094 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 1094 E C 1.120 177.613 176.600 -0.179 0.000 0.997 1094 E CA 1.483 57.807 56.400 -0.128 0.000 0.801 1094 E CB 0.243 29.829 29.700 -0.189 0.000 0.746 1094 E HN 0.536 nan 8.360 nan 0.000 0.450 1095 T N 0.765 115.245 114.554 -0.124 0.000 2.746 1095 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 1095 T C 1.655 176.316 174.700 -0.065 0.000 1.039 1095 T CA 1.551 63.593 62.100 -0.096 0.000 1.142 1095 T CB -0.108 68.722 68.868 -0.063 0.000 0.866 1095 T HN 0.192 nan 8.240 nan 0.000 0.444 1096 K N 0.756 121.129 120.400 -0.044 0.000 2.209 1096 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 1096 K C 2.359 178.958 176.600 -0.002 0.000 1.048 1096 K CA 0.944 57.232 56.287 0.001 0.000 0.940 1096 K CB -0.030 32.494 32.500 0.040 0.000 0.729 1096 K HN 0.278 nan 8.250 nan 0.000 0.451 1097 K N 0.646 120.978 120.400 -0.113 0.000 2.062 1097 K HA -0.044 4.276 4.320 -0.001 0.000 0.205 1097 K C 2.094 178.597 176.600 -0.162 0.000 1.051 1097 K CA 0.924 56.995 56.287 -0.360 0.000 0.941 1097 K CB 0.023 31.962 32.500 -0.935 0.000 0.719 1097 K HN 0.044 nan 8.250 nan 0.000 0.440 1098 R N 0.240 120.696 120.500 -0.073 0.000 2.193 1098 R HA -0.077 4.263 4.340 -0.001 0.000 0.229 1098 R C 1.653 178.026 176.300 0.122 0.000 1.110 1098 R CA 1.672 57.815 56.100 0.071 0.000 0.988 1098 R CB -0.121 30.151 30.300 -0.046 0.000 0.871 1098 R HN 0.303 nan 8.270 nan 0.000 0.458 1099 T N -3.764 110.823 114.554 0.054 0.000 3.134 1099 T HA 0.349 4.699 4.350 -0.001 0.000 0.260 1099 T C 1.510 176.205 174.700 -0.008 0.000 1.027 1099 T CA 0.226 62.357 62.100 0.051 0.000 0.913 1099 T CB 0.914 69.793 68.868 0.018 0.000 1.046 1099 T HN 0.103 nan 8.240 nan 0.000 0.553 1100 A N 1.112 123.891 122.820 -0.069 0.000 2.024 1100 A HA 0.147 4.467 4.320 -0.001 0.000 0.220 1100 A C 1.324 178.528 177.584 -0.635 0.000 1.164 1100 A CA 0.928 52.705 52.037 -0.435 0.000 0.643 1100 A CB -0.865 17.720 19.000 -0.692 0.000 0.806 1100 A HN 0.615 nan 8.150 nan 0.000 0.451 1101 F N -0.503 119.425 119.950 -0.036 0.000 2.653 1101 F HA 0.466 4.993 4.527 -0.001 0.000 0.304 1101 F C 1.288 177.089 175.800 0.002 0.000 1.092 1101 F CA -0.255 57.727 58.000 -0.030 0.000 1.279 1101 F CB 0.004 39.016 39.000 0.020 0.000 1.044 1101 F HN 0.159 nan 8.300 nan 0.000 0.564 1102 A N 0.521 123.411 122.820 0.116 0.000 2.546 1102 A HA 0.405 4.725 4.320 -0.001 0.000 0.243 1102 A C 1.500 179.122 177.584 0.063 0.000 1.063 1102 A CA 1.026 53.115 52.037 0.087 0.000 0.757 1102 A CB -0.657 18.372 19.000 0.050 0.000 0.991 1102 A HN 0.942 nan 8.150 nan 0.000 0.503 1103 G N 1.466 110.308 108.800 0.070 0.000 2.232 1103 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.226 1103 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.226 1103 G C 0.658 175.603 174.900 0.075 0.000 0.996 1103 G CA 0.893 46.027 45.100 0.057 0.000 0.626 1103 G HN 2.028 nan 8.290 nan 0.000 0.509 1104 T N -2.297 112.324 114.554 0.112 0.000 2.893 1104 T HA 0.770 5.119 4.350 -0.001 0.000 0.279 1104 T C 1.491 176.264 174.700 0.121 0.000 0.991 1104 T CA 0.527 62.706 62.100 0.131 0.000 0.950 1104 T CB 1.656 70.643 68.868 0.198 0.000 1.223 1104 T HN 1.345 nan 8.240 nan 0.000 0.585 1105 A N -0.363 122.529 122.820 0.120 0.000 2.251 1105 A HA 0.415 4.734 4.320 -0.001 0.000 0.209 1105 A C 0.863 178.505 177.584 0.095 0.000 1.187 1105 A CA -0.227 51.870 52.037 0.100 0.000 0.823 1105 A CB -0.793 18.271 19.000 0.107 0.000 0.846 1105 A HN 0.742 nan 8.150 nan 0.000 0.486 1106 I N 1.151 121.786 120.570 0.109 0.000 2.440 1106 I HA 0.340 4.510 4.170 -0.001 0.000 0.294 1106 I C 0.415 176.597 176.117 0.108 0.000 0.995 1106 I CA -0.187 61.154 61.300 0.069 0.000 1.306 1106 I CB 1.788 39.682 38.000 -0.176 0.000 1.407 1106 I HN 0.308 nan 8.210 nan 0.000 0.501 1107 S N 6.173 121.938 115.700 0.108 0.000 2.651 1107 S HA 0.685 5.155 4.470 -0.001 0.000 0.279 1107 S C -1.030 173.680 174.600 0.182 0.000 1.148 1107 S CA -0.908 57.382 58.200 0.151 0.000 0.837 1107 S CB 2.179 65.436 63.200 0.096 0.000 1.138 1107 S HN 0.310 nan 8.310 nan 0.000 0.478 1108 I N 1.594 122.303 120.570 0.231 0.000 2.474 1108 I HA 0.671 4.840 4.170 -0.001 0.000 0.294 1108 I C -0.087 176.143 176.117 0.187 0.000 1.005 1108 I CA -0.819 60.650 61.300 0.282 0.000 1.113 1108 I CB 1.500 39.776 38.000 0.461 0.000 1.289 1108 I HN 0.686 nan 8.210 nan 0.000 0.436 1109 V N 0.000 120.015 119.914 0.168 0.000 2.409 1109 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 1109 V CA 0.000 62.363 62.300 0.105 0.000 1.235 1109 V CB 0.000 31.851 31.823 0.046 0.000 1.184 1109 V HN 0.000 nan 8.190 nan 0.000 0.556