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 1p3a_1_G DATA FIRST_RESID 1016 DATA SEQUENCE TRSSRAGLQF PVGRVHRLLR KGNYAERVGA GAPVYLAAVL EYLTAEILEL DATA SEQUENCE AGNAARDNKK TRIIPRHLQL AVRNDEELNK LLGRVTIAQG GVLPNIQSVL DATA SEQUENCE LPKK 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 1016 T HA 0.000 nan 4.350 nan 0.000 0.228 1016 T C 0.000 174.717 174.700 0.028 0.000 1.109 1016 T CA 0.000 62.113 62.100 0.021 0.000 1.349 1016 T CB 0.000 68.881 68.868 0.021 0.000 0.612 1017 R N 0.300 120.822 120.500 0.037 0.000 2.090 1017 R HA 0.027 4.367 4.340 0.000 0.000 0.228 1017 R C 2.501 178.830 176.300 0.049 0.000 1.110 1017 R CA 1.609 57.737 56.100 0.046 0.000 0.973 1017 R CB -0.496 29.842 30.300 0.063 0.000 0.869 1017 R HN 0.647 nan 8.270 nan 0.000 0.440 1018 S N 0.746 116.478 115.700 0.053 0.000 2.382 1018 S HA -0.147 4.323 4.470 0.000 0.000 0.228 1018 S C 2.092 176.721 174.600 0.048 0.000 1.027 1018 S CA 1.719 59.956 58.200 0.061 0.000 0.991 1018 S CB -0.163 63.078 63.200 0.068 0.000 0.823 1018 S HN 0.453 nan 8.310 nan 0.000 0.469 1019 S N 2.112 117.834 115.700 0.037 0.000 2.387 1019 S HA 0.011 4.481 4.470 0.000 0.000 0.226 1019 S C 1.783 176.397 174.600 0.024 0.000 1.026 1019 S CA 0.424 58.641 58.200 0.029 0.000 0.972 1019 S CB -0.348 62.866 63.200 0.023 0.000 0.814 1019 S HN 0.368 nan 8.310 nan 0.000 0.477 1020 R N 1.456 121.971 120.500 0.026 0.000 2.096 1020 R HA 0.085 4.425 4.340 0.000 0.000 0.235 1020 R C 2.273 178.584 176.300 0.019 0.000 1.127 1020 R CA 1.351 57.465 56.100 0.022 0.000 0.968 1020 R CB -0.476 29.840 30.300 0.025 0.000 0.861 1020 R HN 0.580 nan 8.270 nan 0.000 0.440 1021 A N -0.232 122.601 122.820 0.023 0.000 2.308 1021 A HA 0.264 4.584 4.320 0.000 0.000 0.217 1021 A C 0.967 178.557 177.584 0.011 0.000 1.216 1021 A CA 0.503 52.548 52.037 0.015 0.000 0.864 1021 A CB 0.282 19.295 19.000 0.021 0.000 0.902 1021 A HN 0.378 nan 8.150 nan 0.000 0.499 1022 G N -0.313 108.499 108.800 0.019 0.000 2.353 1022 G HA2 -0.159 3.801 3.960 0.000 0.000 0.294 1022 G HA3 -0.159 3.801 3.960 0.000 0.000 0.294 1022 G C -0.380 174.539 174.900 0.031 0.000 1.077 1022 G CA 0.521 45.633 45.100 0.020 0.000 1.098 1022 G HN 0.561 nan 8.290 nan 0.000 0.511 1023 L N -0.911 120.343 121.223 0.053 0.000 2.409 1023 L HA 0.468 4.808 4.340 0.000 0.000 0.262 1023 L C 1.031 177.973 176.870 0.119 0.000 0.992 1023 L CA -1.275 53.617 54.840 0.086 0.000 0.817 1023 L CB 1.726 43.843 42.059 0.098 0.000 1.350 1023 L HN 0.029 nan 8.230 nan 0.000 0.411 1024 Q N 0.621 120.526 119.800 0.175 0.000 2.245 1024 Q HA 0.157 4.497 4.340 0.000 0.000 0.201 1024 Q C 0.017 176.127 176.000 0.184 0.000 0.955 1024 Q CA 0.851 56.757 55.803 0.172 0.000 0.870 1024 Q CB 0.105 28.962 28.738 0.198 0.000 0.945 1024 Q HN 0.329 nan 8.270 nan 0.000 0.461 1025 F N 2.543 122.506 119.950 0.020 0.000 2.450 1025 F HA 0.144 4.671 4.527 0.000 0.000 0.339 1025 F C -1.548 174.268 175.800 0.027 0.000 1.146 1025 F CA -2.397 55.617 58.000 0.024 0.000 1.267 1025 F CB 0.235 39.251 39.000 0.027 0.000 1.178 1025 F HN -0.099 nan 8.300 nan 0.000 0.585 1026 P HA 0.080 nan 4.420 nan 0.000 0.247 1026 P C 0.710 178.068 177.300 0.098 0.000 1.756 1026 P CA 0.202 63.328 63.100 0.042 0.000 1.117 1026 P CB 0.448 32.133 31.700 -0.025 0.000 1.869 1027 V N 3.699 123.681 119.914 0.113 0.000 2.278 1027 V HA -0.264 3.856 4.120 0.000 0.000 0.251 1027 V C 2.790 178.964 176.094 0.132 0.000 1.062 1027 V CA 2.846 65.219 62.300 0.121 0.000 1.038 1027 V CB -1.603 30.283 31.823 0.104 0.000 0.646 1027 V HN 0.495 nan 8.190 nan 0.000 0.447 1028 G N -0.661 108.201 108.800 0.103 0.000 2.440 1028 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 1028 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 1028 G C 1.708 176.668 174.900 0.100 0.000 1.154 1028 G CA 1.091 46.247 45.100 0.094 0.000 0.767 1028 G HN 0.486 nan 8.290 nan 0.000 0.552 1029 R N -0.065 120.482 120.500 0.079 0.000 2.062 1029 R HA -0.015 4.325 4.340 0.000 0.000 0.231 1029 R C 2.625 178.991 176.300 0.109 0.000 1.136 1029 R CA 1.483 57.627 56.100 0.072 0.000 0.948 1029 R CB -0.556 29.770 30.300 0.042 0.000 0.845 1029 R HN 0.197 nan 8.270 nan 0.000 0.430 1030 V N 1.313 121.300 119.914 0.122 0.000 2.317 1030 V HA -0.312 3.808 4.120 0.000 0.000 0.251 1030 V C 2.516 178.701 176.094 0.152 0.000 1.065 1030 V CA 2.266 64.642 62.300 0.127 0.000 1.049 1030 V CB -0.939 30.958 31.823 0.124 0.000 0.651 1030 V HN 0.522 nan 8.190 nan 0.000 0.450 1031 H N 0.466 119.573 119.070 0.061 0.000 2.319 1031 H HA -0.158 4.398 4.556 0.000 0.000 0.299 1031 H C 2.507 177.871 175.328 0.060 0.000 1.092 1031 H CA 2.371 58.453 56.048 0.056 0.000 1.302 1031 H CB -0.141 29.650 29.762 0.047 0.000 1.373 1031 H HN 0.315 nan 8.280 nan 0.000 0.497 1032 R N 0.121 120.754 120.500 0.221 0.000 2.073 1032 R HA -0.085 4.255 4.340 0.000 0.000 0.234 1032 R C 2.675 179.062 176.300 0.145 0.000 1.134 1032 R CA 1.389 57.566 56.100 0.128 0.000 0.952 1032 R CB -0.231 30.107 30.300 0.063 0.000 0.850 1032 R HN 0.309 nan 8.270 nan 0.000 0.433 1033 L N 0.710 122.019 121.223 0.144 0.000 2.265 1033 L HA -0.169 4.171 4.340 0.000 0.000 0.215 1033 L C 2.280 179.292 176.870 0.237 0.000 1.117 1033 L CA 0.807 55.741 54.840 0.157 0.000 0.782 1033 L CB -0.243 41.899 42.059 0.138 0.000 0.914 1033 L HN 0.307 nan 8.230 nan 0.000 0.441 1034 L N -0.901 120.456 121.223 0.224 0.000 2.240 1034 L HA -0.099 4.241 4.340 0.000 0.000 0.211 1034 L C 2.738 179.786 176.870 0.298 0.000 1.106 1034 L CA 0.814 55.816 54.840 0.270 0.000 0.793 1034 L CB -0.219 41.899 42.059 0.097 0.000 0.927 1034 L HN 0.221 nan 8.230 nan 0.000 0.446 1035 R N 0.271 120.903 120.500 0.220 0.000 2.055 1035 R HA -0.076 4.264 4.340 0.000 0.000 0.226 1035 R C 1.923 178.271 176.300 0.081 0.000 1.135 1035 R CA 0.914 57.106 56.100 0.154 0.000 0.959 1035 R CB -0.137 30.248 30.300 0.141 0.000 0.854 1035 R HN 0.182 nan 8.270 nan 0.000 0.431 1036 K N 0.338 120.779 120.400 0.068 0.000 2.574 1036 K HA -0.021 4.299 4.320 0.000 0.000 0.193 1036 K C 1.532 178.095 176.600 -0.062 0.000 1.035 1036 K CA 0.743 57.036 56.287 0.010 0.000 0.982 1036 K CB 0.144 32.657 32.500 0.022 0.000 0.795 1036 K HN 0.289 nan 8.250 nan 0.000 0.491 1037 G N 0.748 109.485 108.800 -0.105 0.000 2.939 1037 G HA2 -0.098 3.862 3.960 0.000 0.000 0.210 1037 G HA3 -0.098 3.862 3.960 0.000 0.000 0.210 1037 G C -0.261 174.144 174.900 -0.826 0.000 1.160 1037 G CA -0.387 44.398 45.100 -0.525 0.000 0.770 1037 G HN 0.407 nan 8.290 nan 0.000 0.543 1038 N N -0.972 117.500 118.700 -0.380 0.000 2.671 1038 N HA -0.214 4.526 4.740 0.000 0.000 0.261 1038 N C -0.037 175.289 175.510 -0.306 0.000 1.053 1038 N CA 0.295 53.194 53.050 -0.252 0.000 0.732 1038 N CB -0.915 37.450 38.487 -0.204 0.000 0.887 1038 N HN 0.562 nan 8.380 nan 0.000 0.546 1039 Y N -0.933 119.372 120.300 0.008 0.000 2.498 1039 Y HA 0.533 5.083 4.550 -0.000 0.000 0.259 1039 Y C 1.171 177.070 175.900 -0.001 0.000 1.086 1039 Y CA 0.337 58.438 58.100 0.002 0.000 1.287 1039 Y CB 0.839 39.299 38.460 -0.000 0.000 1.146 1039 Y HN 0.427 nan 8.280 nan 0.000 0.523 1040 A N -0.648 122.255 122.820 0.138 0.000 2.540 1040 A HA 0.404 4.724 4.320 0.000 0.000 0.291 1040 A C 0.059 177.676 177.584 0.054 0.000 1.083 1040 A CA -0.598 51.486 52.037 0.080 0.000 0.650 1040 A CB 0.688 19.734 19.000 0.076 0.000 1.292 1040 A HN -0.075 nan 8.150 nan 0.000 0.435 1041 E N 0.175 120.398 120.200 0.038 0.000 2.107 1041 E HA -0.012 4.338 4.350 0.000 0.000 0.191 1041 E C 0.304 176.928 176.600 0.041 0.000 0.982 1041 E CA 1.080 57.499 56.400 0.031 0.000 0.809 1041 E CB 0.087 29.800 29.700 0.022 0.000 0.756 1041 E HN 0.505 nan 8.360 nan 0.000 0.459 1042 R N -0.504 120.022 120.500 0.042 0.000 2.837 1042 R HA 0.578 4.918 4.340 0.000 0.000 0.271 1042 R C -1.010 175.318 176.300 0.048 0.000 0.993 1042 R CA -0.687 55.443 56.100 0.049 0.000 0.931 1042 R CB 2.541 32.864 30.300 0.037 0.000 1.206 1042 R HN -0.215 nan 8.270 nan 0.000 0.474 1043 V N 1.399 121.348 119.914 0.059 0.000 2.482 1043 V HA 0.375 4.495 4.120 0.000 0.000 0.295 1043 V C 0.525 176.611 176.094 -0.014 0.000 1.026 1043 V CA -0.811 61.495 62.300 0.010 0.000 0.856 1043 V CB 1.630 33.450 31.823 -0.005 0.000 1.001 1043 V HN 0.980 nan 8.190 nan 0.000 0.424 1044 G N 2.924 111.701 108.800 -0.039 0.000 2.699 1044 G HA2 0.389 4.349 3.960 0.000 0.000 0.246 1044 G HA3 0.389 4.349 3.960 0.000 0.000 0.246 1044 G C 1.041 175.905 174.900 -0.061 0.000 1.219 1044 G CA 0.263 45.348 45.100 -0.024 0.000 0.866 1044 G HN 1.032 nan 8.290 nan 0.000 0.572 1045 A N -0.249 122.572 122.820 0.001 0.000 2.072 1045 A HA 0.244 4.564 4.320 0.000 0.000 0.216 1045 A C 2.386 179.972 177.584 0.003 0.000 1.156 1045 A CA 1.754 53.806 52.037 0.025 0.000 0.701 1045 A CB -0.335 18.708 19.000 0.072 0.000 0.816 1045 A HN 0.911 nan 8.150 nan 0.000 0.458 1046 G N -0.529 108.274 108.800 0.004 0.000 2.411 1046 G HA2 0.166 4.126 3.960 0.000 0.000 0.213 1046 G HA3 0.166 4.126 3.960 0.000 0.000 0.213 1046 G C 1.719 176.641 174.900 0.037 0.000 1.166 1046 G CA 1.007 46.130 45.100 0.038 0.000 0.802 1046 G HN 0.656 nan 8.290 nan 0.000 0.533 1047 A N 2.092 124.895 122.820 -0.029 0.000 1.915 1047 A HA -0.123 4.197 4.320 0.000 0.000 0.220 1047 A C 1.054 178.610 177.584 -0.046 0.000 1.198 1047 A CA 2.440 54.439 52.037 -0.064 0.000 0.647 1047 A CB -1.397 17.530 19.000 -0.122 0.000 0.825 1047 A HN 0.448 nan 8.150 nan 0.000 0.456 1048 P HA -0.043 nan 4.420 nan 0.000 0.221 1048 P C 1.549 178.871 177.300 0.037 0.000 1.150 1048 P CA 1.368 64.429 63.100 -0.066 0.000 0.800 1048 P CB -0.098 31.493 31.700 -0.182 0.000 0.787 1049 V N -0.667 119.277 119.914 0.051 0.000 2.302 1049 V HA -0.215 3.905 4.120 0.000 0.000 0.243 1049 V C 2.663 178.814 176.094 0.095 0.000 1.036 1049 V CA 1.493 63.837 62.300 0.073 0.000 1.020 1049 V CB -1.465 30.394 31.823 0.060 0.000 0.657 1049 V HN -0.024 nan 8.190 nan 0.000 0.453 1050 Y N 0.185 120.472 120.300 -0.021 0.000 2.128 1050 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 1050 Y C 2.398 178.281 175.900 -0.029 0.000 1.154 1050 Y CA 1.956 60.040 58.100 -0.028 0.000 1.149 1050 Y CB -0.025 38.413 38.460 -0.037 0.000 0.976 1050 Y HN 0.249 nan 8.280 nan 0.000 0.505 1051 L N 0.718 122.088 121.223 0.246 0.000 2.046 1051 L HA -0.128 4.212 4.340 0.000 0.000 0.208 1051 L C 2.400 179.328 176.870 0.097 0.000 1.077 1051 L CA 2.139 57.063 54.840 0.141 0.000 0.747 1051 L CB -1.331 40.749 42.059 0.036 0.000 0.896 1051 L HN 0.248 nan 8.230 nan 0.000 0.432 1052 A N -0.390 122.486 122.820 0.094 0.000 1.933 1052 A HA -0.092 4.228 4.320 0.000 0.000 0.218 1052 A C 2.476 180.066 177.584 0.009 0.000 1.175 1052 A CA 1.826 53.922 52.037 0.098 0.000 0.628 1052 A CB -1.170 17.917 19.000 0.145 0.000 0.814 1052 A HN 0.613 nan 8.150 nan 0.000 0.444 1053 A N -0.432 122.390 122.820 0.003 0.000 1.865 1053 A HA -0.092 4.228 4.320 0.000 0.000 0.217 1053 A C 2.185 179.731 177.584 -0.062 0.000 1.191 1053 A CA 1.986 53.989 52.037 -0.058 0.000 0.623 1053 A CB -1.102 17.823 19.000 -0.125 0.000 0.826 1053 A HN 0.485 nan 8.150 nan 0.000 0.444 1054 V N -0.037 119.875 119.914 -0.003 0.000 2.594 1054 V HA -0.217 3.903 4.120 0.000 0.000 0.253 1054 V C 2.396 178.474 176.094 -0.027 0.000 1.069 1054 V CA 1.784 64.120 62.300 0.060 0.000 1.082 1054 V CB -0.678 31.220 31.823 0.125 0.000 0.680 1054 V HN 0.538 nan 8.190 nan 0.000 0.469 1055 L N -0.481 120.652 121.223 -0.151 0.000 2.270 1055 L HA -0.048 4.292 4.340 0.000 0.000 0.210 1055 L C 2.472 178.902 176.870 -0.733 0.000 1.104 1055 L CA 1.188 55.852 54.840 -0.293 0.000 0.804 1055 L CB -0.343 41.623 42.059 -0.155 0.000 0.937 1055 L HN 0.384 nan 8.230 nan 0.000 0.450 1056 E N 0.046 119.713 120.200 -0.889 0.000 2.046 1056 E HA -0.267 4.083 4.350 0.000 0.000 0.190 1056 E C 2.222 178.584 176.600 -0.397 0.000 0.982 1056 E CA 1.111 56.902 56.400 -1.015 0.000 0.800 1056 E CB -0.158 29.210 29.700 -0.552 0.000 0.756 1056 E HN 0.392 nan 8.360 nan 0.000 0.449 1057 Y N 1.410 121.537 120.300 -0.288 0.000 2.128 1057 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 1057 Y C 1.917 177.738 175.900 -0.132 0.000 1.154 1057 Y CA 1.689 59.690 58.100 -0.165 0.000 1.149 1057 Y CB -0.430 37.954 38.460 -0.126 0.000 0.976 1057 Y HN 0.058 nan 8.280 nan 0.000 0.505 1058 L N -0.726 120.194 121.223 -0.505 0.000 2.083 1058 L HA -0.233 4.107 4.340 0.000 0.000 0.209 1058 L C 2.341 178.996 176.870 -0.359 0.000 1.083 1058 L CA 1.850 56.386 54.840 -0.506 0.000 0.752 1058 L CB -0.766 41.162 42.059 -0.217 0.000 0.899 1058 L HN 0.260 nan 8.230 nan 0.000 0.433 1059 T N -0.256 114.130 114.554 -0.280 0.000 2.708 1059 T HA -0.188 4.162 4.350 0.000 0.000 0.266 1059 T C 1.981 176.598 174.700 -0.139 0.000 1.037 1059 T CA 1.322 63.333 62.100 -0.149 0.000 1.146 1059 T CB -0.237 68.578 68.868 -0.087 0.000 0.865 1059 T HN 0.462 nan 8.240 nan 0.000 0.435 1060 A N 1.401 124.111 122.820 -0.184 0.000 1.908 1060 A HA -0.165 4.155 4.320 0.000 0.000 0.218 1060 A C 2.204 179.695 177.584 -0.155 0.000 1.181 1060 A CA 2.107 54.069 52.037 -0.125 0.000 0.627 1060 A CB -0.685 18.262 19.000 -0.088 0.000 0.818 1060 A HN 0.471 nan 8.150 nan 0.000 0.445 1061 E N 0.189 120.211 120.200 -0.298 0.000 2.058 1061 E HA -0.160 4.190 4.350 0.000 0.000 0.194 1061 E C 1.757 178.273 176.600 -0.140 0.000 0.997 1061 E CA 1.636 57.887 56.400 -0.249 0.000 0.801 1061 E CB -0.333 29.118 29.700 -0.415 0.000 0.746 1061 E HN 0.645 nan 8.360 nan 0.000 0.450 1062 I N -0.099 120.392 120.570 -0.132 0.000 2.202 1062 I HA -0.244 3.926 4.170 0.000 0.000 0.242 1062 I C 2.303 178.397 176.117 -0.039 0.000 1.091 1062 I CA 0.743 62.002 61.300 -0.070 0.000 1.368 1062 I CB -0.246 37.721 38.000 -0.055 0.000 1.058 1062 I HN 0.164 nan 8.210 nan 0.000 0.410 1063 L N 0.534 121.737 121.223 -0.034 0.000 2.012 1063 L HA -0.260 4.080 4.340 0.000 0.000 0.210 1063 L C 2.644 179.505 176.870 -0.014 0.000 1.073 1063 L CA 1.605 56.439 54.840 -0.010 0.000 0.748 1063 L CB -0.632 41.428 42.059 0.002 0.000 0.891 1063 L HN 0.267 nan 8.230 nan 0.000 0.431 1064 E N 0.865 121.050 120.200 -0.026 0.000 2.070 1064 E HA -0.248 4.102 4.350 0.000 0.000 0.197 1064 E C 2.072 178.659 176.600 -0.022 0.000 1.004 1064 E CA 1.791 58.178 56.400 -0.022 0.000 0.805 1064 E CB -0.417 29.268 29.700 -0.024 0.000 0.744 1064 E HN 0.427 nan 8.360 nan 0.000 0.451 1065 L N -0.318 120.890 121.223 -0.025 0.000 2.109 1065 L HA -0.014 4.326 4.340 0.000 0.000 0.207 1065 L C 2.557 179.417 176.870 -0.017 0.000 1.086 1065 L CA 0.990 55.818 54.840 -0.020 0.000 0.760 1065 L CB -0.553 41.495 42.059 -0.018 0.000 0.910 1065 L HN 0.248 nan 8.230 nan 0.000 0.437 1066 A N 0.245 123.060 122.820 -0.008 0.000 2.014 1066 A HA -0.008 4.312 4.320 0.000 0.000 0.218 1066 A C 2.370 179.934 177.584 -0.033 0.000 1.163 1066 A CA 1.303 53.345 52.037 0.008 0.000 0.652 1066 A CB -0.909 18.117 19.000 0.043 0.000 0.808 1066 A HN 0.417 nan 8.150 nan 0.000 0.449 1067 G N 0.355 109.136 108.800 -0.033 0.000 2.404 1067 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 1067 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 1067 G C 1.372 176.225 174.900 -0.079 0.000 1.174 1067 G CA 1.022 46.093 45.100 -0.050 0.000 0.780 1067 G HN 0.515 nan 8.290 nan 0.000 0.537 1068 N N 1.491 120.156 118.700 -0.058 0.000 2.069 1068 N HA -0.113 4.627 4.740 0.000 0.000 0.191 1068 N C 2.427 177.884 175.510 -0.089 0.000 1.031 1068 N CA 1.468 54.483 53.050 -0.059 0.000 0.852 1068 N CB -0.690 37.775 38.487 -0.037 0.000 1.018 1068 N HN 0.302 nan 8.380 nan 0.000 0.423 1069 A N 0.403 123.165 122.820 -0.098 0.000 2.024 1069 A HA 0.006 4.326 4.320 0.000 0.000 0.220 1069 A C 2.262 179.662 177.584 -0.306 0.000 1.164 1069 A CA 1.949 53.910 52.037 -0.126 0.000 0.643 1069 A CB -0.656 18.312 19.000 -0.053 0.000 0.806 1069 A HN 0.357 nan 8.150 nan 0.000 0.451 1070 A N -0.487 122.075 122.820 -0.430 0.000 1.878 1070 A HA -0.022 4.298 4.320 0.000 0.000 0.213 1070 A C 2.222 179.648 177.584 -0.264 0.000 1.192 1070 A CA 1.252 52.918 52.037 -0.620 0.000 0.619 1070 A CB -0.502 18.199 19.000 -0.499 0.000 0.837 1070 A HN 0.505 nan 8.150 nan 0.000 0.446 1071 R N 0.105 120.510 120.500 -0.160 0.000 2.096 1071 R HA -0.260 4.080 4.340 0.000 0.000 0.240 1071 R C 1.804 178.059 176.300 -0.076 0.000 1.139 1071 R CA 2.384 58.431 56.100 -0.089 0.000 0.952 1071 R CB -0.613 29.649 30.300 -0.062 0.000 0.854 1071 R HN 0.534 nan 8.270 nan 0.000 0.436 1072 D N -0.034 120.317 120.400 -0.082 0.000 2.182 1072 D HA -0.149 4.491 4.640 0.000 0.000 0.201 1072 D C 1.071 177.346 176.300 -0.042 0.000 0.986 1072 D CA 1.212 55.179 54.000 -0.054 0.000 0.847 1072 D CB -0.100 40.671 40.800 -0.048 0.000 0.942 1072 D HN 0.261 nan 8.370 nan 0.000 0.467 1073 N N 0.126 118.789 118.700 -0.060 0.000 2.322 1073 N HA -0.006 4.734 4.740 0.000 0.000 0.194 1073 N C -0.303 175.203 175.510 -0.007 0.000 1.126 1073 N CA 0.231 53.273 53.050 -0.013 0.000 0.845 1073 N CB 0.519 39.027 38.487 0.035 0.000 0.976 1073 N HN 0.060 nan 8.380 nan 0.000 0.475 1074 K N 0.293 120.675 120.400 -0.029 0.000 3.181 1074 K HA -0.145 4.175 4.320 0.000 0.000 0.269 1074 K C -0.605 175.991 176.600 -0.007 0.000 1.097 1074 K CA 0.712 56.989 56.287 -0.017 0.000 0.783 1074 K CB -1.831 30.667 32.500 -0.003 0.000 1.267 1074 K HN 0.394 nan 8.250 nan 0.000 0.484 1075 K N -0.886 119.499 120.400 -0.025 0.000 2.435 1075 K HA 0.401 4.721 4.320 0.000 0.000 0.251 1075 K C 1.223 177.812 176.600 -0.019 0.000 0.954 1075 K CA -0.113 56.176 56.287 0.005 0.000 0.820 1075 K CB 1.554 34.098 32.500 0.072 0.000 1.292 1075 K HN 0.144 nan 8.250 nan 0.000 0.436 1076 T N -2.265 112.294 114.554 0.007 0.000 3.023 1076 T HA 0.073 4.423 4.350 0.000 0.000 0.249 1076 T C 0.702 175.412 174.700 0.018 0.000 1.050 1076 T CA 0.008 62.109 62.100 0.001 0.000 1.088 1076 T CB 0.208 69.079 68.868 0.004 0.000 0.946 1076 T HN 0.419 nan 8.240 nan 0.000 0.480 1077 R N 1.317 121.845 120.500 0.047 0.000 2.229 1077 R HA 0.523 4.863 4.340 0.000 0.000 0.328 1077 R C -0.748 175.630 176.300 0.130 0.000 1.009 1077 R CA -0.710 55.428 56.100 0.064 0.000 0.864 1077 R CB 0.378 30.709 30.300 0.052 0.000 1.085 1077 R HN 0.319 nan 8.270 nan 0.000 0.453 1078 I N 6.999 127.650 120.570 0.134 0.000 2.556 1078 I HA 0.098 4.268 4.170 0.000 0.000 0.284 1078 I C 0.606 176.829 176.117 0.178 0.000 1.114 1078 I CA -0.022 61.434 61.300 0.261 0.000 1.418 1078 I CB 0.642 38.730 38.000 0.146 0.000 1.394 1078 I HN 0.570 nan 8.210 nan 0.000 0.552 1079 I N 4.015 124.655 120.570 0.116 0.000 3.067 1079 I HA 0.475 4.645 4.170 0.000 0.000 0.312 1079 I C -2.239 173.794 176.117 -0.141 0.000 1.073 1079 I CA -2.415 58.818 61.300 -0.111 0.000 1.016 1079 I CB 1.045 38.906 38.000 -0.232 0.000 1.227 1079 I HN 0.224 nan 8.210 nan 0.000 0.456 1080 P HA -0.239 nan 4.420 nan 0.000 0.218 1080 P C 1.468 178.716 177.300 -0.086 0.000 1.152 1080 P CA 1.592 64.653 63.100 -0.066 0.000 0.857 1080 P CB -0.019 31.649 31.700 -0.053 0.000 0.787 1081 R N -0.575 119.817 120.500 -0.179 0.000 2.127 1081 R HA -0.163 4.177 4.340 0.000 0.000 0.238 1081 R C 1.867 178.135 176.300 -0.054 0.000 1.134 1081 R CA 1.766 57.776 56.100 -0.151 0.000 0.975 1081 R CB -1.416 28.756 30.300 -0.213 0.000 0.865 1081 R HN 0.401 nan 8.270 nan 0.000 0.447 1082 H N -1.211 117.858 119.070 -0.001 0.000 2.548 1082 H HA 0.110 4.666 4.556 0.000 0.000 0.268 1082 H C 1.535 176.860 175.328 -0.004 0.000 0.975 1082 H CA 0.606 56.653 56.048 -0.002 0.000 1.195 1082 H CB 0.291 30.052 29.762 -0.002 0.000 1.397 1082 H HN 0.134 nan 8.280 nan 0.000 0.572 1083 L N 0.107 121.386 121.223 0.094 0.000 2.168 1083 L HA -0.104 4.237 4.340 0.000 0.000 0.203 1083 L C 2.615 179.506 176.870 0.035 0.000 1.078 1083 L CA 0.619 55.490 54.840 0.052 0.000 0.780 1083 L CB -0.083 41.993 42.059 0.028 0.000 0.939 1083 L HN 0.188 nan 8.230 nan 0.000 0.451 1084 Q N 0.855 120.670 119.800 0.025 0.000 2.045 1084 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 1084 Q C 2.116 178.131 176.000 0.025 0.000 0.991 1084 Q CA 2.071 57.884 55.803 0.016 0.000 0.851 1084 Q CB -0.545 28.196 28.738 0.006 0.000 0.911 1084 Q HN 0.418 nan 8.270 nan 0.000 0.418 1085 L N -0.086 121.162 121.223 0.042 0.000 2.042 1085 L HA -0.189 4.151 4.340 0.000 0.000 0.210 1085 L C 2.493 179.381 176.870 0.030 0.000 1.076 1085 L CA 1.164 56.029 54.840 0.042 0.000 0.749 1085 L CB -0.843 41.256 42.059 0.067 0.000 0.893 1085 L HN 0.379 nan 8.230 nan 0.000 0.432 1086 A N -0.379 122.461 122.820 0.033 0.000 1.902 1086 A HA -0.131 4.189 4.320 0.000 0.000 0.217 1086 A C 2.339 179.926 177.584 0.006 0.000 1.181 1086 A CA 1.757 53.803 52.037 0.015 0.000 0.623 1086 A CB -0.762 18.246 19.000 0.014 0.000 0.818 1086 A HN 0.180 nan 8.150 nan 0.000 0.443 1087 V N 0.863 120.782 119.914 0.008 0.000 2.223 1087 V HA -0.250 3.870 4.120 0.000 0.000 0.244 1087 V C 2.667 178.763 176.094 0.003 0.000 1.045 1087 V CA 2.125 64.426 62.300 0.001 0.000 1.000 1087 V CB -0.844 30.980 31.823 0.002 0.000 0.635 1087 V HN 0.549 nan 8.190 nan 0.000 0.445 1088 R N 0.692 121.196 120.500 0.006 0.000 2.148 1088 R HA -0.049 4.291 4.340 0.000 0.000 0.227 1088 R C 1.014 177.318 176.300 0.006 0.000 1.103 1088 R CA 0.814 56.917 56.100 0.006 0.000 0.983 1088 R CB -0.801 29.503 30.300 0.007 0.000 0.874 1088 R HN 0.484 nan 8.270 nan 0.000 0.451 1089 N N 1.964 120.668 118.700 0.007 0.000 2.509 1089 N HA -0.013 4.727 4.740 0.000 0.000 0.239 1089 N C -0.958 174.554 175.510 0.004 0.000 1.215 1089 N CA 0.397 53.450 53.050 0.006 0.000 0.882 1089 N CB 0.111 38.602 38.487 0.007 0.000 1.189 1089 N HN 0.225 nan 8.380 nan 0.000 0.490 1090 D N -0.574 119.828 120.400 0.003 0.000 2.318 1090 D HA 0.048 4.688 4.640 0.000 0.000 0.233 1090 D C 0.854 177.156 176.300 0.003 0.000 1.348 1090 D CA -0.439 53.562 54.000 0.002 0.000 0.983 1090 D CB 0.760 41.559 40.800 -0.001 0.000 1.416 1090 D HN -0.041 nan 8.370 nan 0.000 0.558 1091 E N 2.104 122.306 120.200 0.005 0.000 2.170 1091 E HA -0.385 3.965 4.350 0.000 0.000 0.229 1091 E C 0.940 177.543 176.600 0.006 0.000 1.074 1091 E CA 2.284 58.687 56.400 0.005 0.000 0.930 1091 E CB 0.288 29.992 29.700 0.006 0.000 0.806 1091 E HN 0.690 nan 8.360 nan 0.000 0.478 1092 E N 0.127 120.332 120.200 0.008 0.000 2.007 1092 E HA -0.195 4.155 4.350 0.000 0.000 0.194 1092 E C 2.457 179.060 176.600 0.005 0.000 0.999 1092 E CA 1.312 57.719 56.400 0.010 0.000 0.811 1092 E CB -0.281 29.430 29.700 0.018 0.000 0.762 1092 E HN 0.331 nan 8.360 nan 0.000 0.450 1093 L N 1.291 122.514 121.223 -0.001 0.000 2.079 1093 L HA -0.230 4.110 4.340 0.000 0.000 0.210 1093 L C 2.465 179.333 176.870 -0.004 0.000 1.081 1093 L CA 1.197 56.032 54.840 -0.009 0.000 0.752 1093 L CB -0.547 41.501 42.059 -0.019 0.000 0.896 1093 L HN 0.201 nan 8.230 nan 0.000 0.433 1094 N N 0.428 119.127 118.700 -0.001 0.000 2.223 1094 N HA -0.233 4.507 4.740 0.000 0.000 0.185 1094 N C 1.769 177.281 175.510 0.002 0.000 1.016 1094 N CA 1.429 54.480 53.050 0.001 0.000 0.863 1094 N CB 0.015 38.504 38.487 0.002 0.000 0.983 1094 N HN 0.173 nan 8.380 nan 0.000 0.429 1095 K N -0.370 120.032 120.400 0.003 0.000 2.001 1095 K HA -0.072 4.248 4.320 0.000 0.000 0.208 1095 K C 1.825 178.427 176.600 0.004 0.000 1.048 1095 K CA 0.928 57.218 56.287 0.004 0.000 0.932 1095 K CB -0.329 32.175 32.500 0.006 0.000 0.715 1095 K HN 0.169 nan 8.250 nan 0.000 0.437 1096 L N 1.148 122.373 121.223 0.003 0.000 2.187 1096 L HA -0.104 4.236 4.340 0.000 0.000 0.213 1096 L C 1.066 177.936 176.870 0.001 0.000 1.100 1096 L CA 1.614 56.455 54.840 0.003 0.000 0.765 1096 L CB 0.024 42.084 42.059 0.000 0.000 0.904 1096 L HN 0.190 nan 8.230 nan 0.000 0.437 1097 L N -1.376 119.847 121.223 0.000 0.000 3.110 1097 L HA 0.305 4.645 4.340 0.000 0.000 0.266 1097 L C 1.872 178.744 176.870 0.002 0.000 1.257 1097 L CA 0.257 55.098 54.840 0.001 0.000 1.038 1097 L CB -0.366 41.693 42.059 -0.001 0.000 1.395 1097 L HN 0.180 nan 8.230 nan 0.000 0.566 1098 G N 0.531 109.333 108.800 0.003 0.000 2.479 1098 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 1098 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 1098 G C 1.354 176.256 174.900 0.004 0.000 1.115 1098 G CA 0.382 45.484 45.100 0.003 0.000 0.757 1098 G HN 0.373 nan 8.290 nan 0.000 0.560 1099 R N -0.519 119.984 120.500 0.004 0.000 2.700 1099 R HA 0.338 4.678 4.340 0.000 0.000 0.399 1099 R C -1.047 175.256 176.300 0.005 0.000 1.115 1099 R CA -0.209 55.894 56.100 0.005 0.000 1.058 1099 R CB 1.412 31.715 30.300 0.005 0.000 1.389 1099 R HN 0.127 nan 8.270 nan 0.000 0.582 1100 V N 0.731 120.648 119.914 0.004 0.000 2.513 1100 V HA 0.338 4.458 4.120 0.000 0.000 0.299 1100 V C 0.151 176.247 176.094 0.004 0.000 1.035 1100 V CA -0.427 61.876 62.300 0.005 0.000 0.889 1100 V CB 2.168 33.994 31.823 0.005 0.000 0.988 1100 V HN 0.090 nan 8.190 nan 0.000 0.440 1101 T N 5.940 120.496 114.554 0.003 0.000 2.772 1101 T HA 0.543 4.893 4.350 0.000 0.000 0.288 1101 T C -0.147 174.553 174.700 0.001 0.000 0.994 1101 T CA -0.114 61.987 62.100 0.002 0.000 0.951 1101 T CB 0.519 69.388 68.868 0.002 0.000 0.933 1101 T HN 0.381 nan 8.240 nan 0.000 0.447 1102 I N 3.538 124.108 120.570 -0.000 0.000 2.291 1102 I HA 0.337 4.508 4.170 0.000 0.000 0.292 1102 I C 1.099 177.213 176.117 -0.006 0.000 1.064 1102 I CA -0.768 60.531 61.300 -0.002 0.000 1.269 1102 I CB 0.610 38.609 38.000 -0.002 0.000 1.418 1102 I HN 0.649 nan 8.210 nan 0.000 0.485 1103 A N 6.267 129.084 122.820 -0.006 0.000 2.561 1103 A HA -0.001 4.319 4.320 0.000 0.000 0.234 1103 A C 1.051 178.626 177.584 -0.015 0.000 1.055 1103 A CA 0.133 52.165 52.037 -0.009 0.000 0.756 1103 A CB 0.126 19.122 19.000 -0.007 0.000 0.986 1103 A HN 0.831 nan 8.150 nan 0.000 0.505 1104 Q N -0.198 119.591 119.800 -0.017 0.000 2.480 1104 Q HA -0.225 4.115 4.340 0.000 0.000 0.265 1104 Q C 1.097 177.078 176.000 -0.032 0.000 1.072 1104 Q CA 1.408 57.196 55.803 -0.025 0.000 1.018 1104 Q CB -2.032 26.688 28.738 -0.030 0.000 1.433 1104 Q HN 1.237 nan 8.270 nan 0.000 0.513 1105 G N -0.915 107.871 108.800 -0.023 0.000 2.545 1105 G HA2 0.346 4.306 3.960 0.000 0.000 0.212 1105 G HA3 0.346 4.306 3.960 0.000 0.000 0.212 1105 G C 0.879 175.768 174.900 -0.019 0.000 1.144 1105 G CA 1.008 46.094 45.100 -0.024 0.000 0.813 1105 G HN 0.943 nan 8.290 nan 0.000 0.531 1106 G N -1.040 107.751 108.800 -0.014 0.000 2.593 1106 G HA2 0.149 4.109 3.960 0.000 0.000 0.237 1106 G HA3 0.149 4.109 3.960 0.000 0.000 0.237 1106 G C -0.074 174.823 174.900 -0.004 0.000 1.312 1106 G CA 0.559 45.653 45.100 -0.009 0.000 0.896 1106 G HN 1.587 nan 8.290 nan 0.000 0.574 1107 V N -2.436 117.477 119.914 -0.001 0.000 3.040 1107 V HA 0.845 4.965 4.120 0.000 0.000 0.312 1107 V C 0.742 176.839 176.094 0.005 0.000 1.115 1107 V CA -1.247 61.054 62.300 0.002 0.000 0.998 1107 V CB 1.695 33.518 31.823 0.001 0.000 1.042 1107 V HN 1.111 nan 8.190 nan 0.000 0.433 1108 L N 1.843 123.070 121.223 0.006 0.000 2.467 1108 L HA 0.382 4.722 4.340 0.000 0.000 0.270 1108 L C -2.061 174.814 176.870 0.007 0.000 1.205 1108 L CA -1.230 53.615 54.840 0.009 0.000 0.828 1108 L CB 0.473 42.537 42.059 0.008 0.000 1.101 1108 L HN 0.531 nan 8.230 nan 0.000 0.479 1109 P HA 0.192 nan 4.420 nan 0.000 0.276 1109 P C -1.176 176.127 177.300 0.006 0.000 1.264 1109 P CA 0.014 63.118 63.100 0.007 0.000 0.769 1109 P CB 0.466 32.171 31.700 0.008 0.000 0.840 1110 N N 3.176 121.879 118.700 0.005 0.000 2.406 1110 N HA 0.453 5.193 4.740 0.000 0.000 0.283 1110 N C -1.834 173.678 175.510 0.003 0.000 1.074 1110 N CA -0.498 52.554 53.050 0.004 0.000 0.916 1110 N CB 1.207 39.696 38.487 0.004 0.000 1.639 1110 N HN 0.099 nan 8.380 nan 0.000 0.485 1111 I N 2.137 122.709 120.570 0.003 0.000 2.478 1111 I HA 0.271 4.441 4.170 0.000 0.000 0.287 1111 I C -0.311 175.807 176.117 0.002 0.000 1.042 1111 I CA -0.958 60.344 61.300 0.003 0.000 1.067 1111 I CB 1.963 39.964 38.000 0.002 0.000 1.233 1111 I HN 0.332 nan 8.210 nan 0.000 0.431 1112 Q N 3.716 123.518 119.800 0.002 0.000 2.247 1112 Q HA -0.012 4.328 4.340 0.000 0.000 0.288 1112 Q C 1.481 177.482 176.000 0.002 0.000 1.079 1112 Q CA 0.290 56.095 55.803 0.002 0.000 0.932 1112 Q CB 0.917 29.656 28.738 0.002 0.000 1.133 1112 Q HN 0.940 nan 8.270 nan 0.000 0.377 1113 S N 2.048 117.749 115.700 0.002 0.000 2.368 1113 S HA -0.219 4.251 4.470 0.000 0.000 0.226 1113 S C 1.691 176.292 174.600 0.001 0.000 1.044 1113 S CA 1.622 59.822 58.200 0.002 0.000 1.062 1113 S CB -0.631 62.570 63.200 0.002 0.000 0.931 1113 S HN 0.524 nan 8.310 nan 0.000 0.440 1114 V N 1.305 121.220 119.914 0.001 0.000 3.244 1114 V HA 0.032 4.152 4.120 0.000 0.000 0.273 1114 V C 1.632 177.727 176.094 0.001 0.000 1.180 1114 V CA 1.510 63.811 62.300 0.001 0.000 1.182 1114 V CB -0.769 31.055 31.823 0.001 0.000 0.796 1114 V HN 0.633 nan 8.190 nan 0.000 0.543 1115 L N -0.831 120.393 121.223 0.001 0.000 2.590 1115 L HA 0.290 4.630 4.340 0.000 0.000 0.227 1115 L C 0.773 177.644 176.870 0.001 0.000 1.099 1115 L CA -0.092 54.748 54.840 0.001 0.000 0.872 1115 L CB 0.061 42.121 42.059 0.001 0.000 1.088 1115 L HN 0.222 nan 8.230 nan 0.000 0.479 1116 L N 1.712 122.936 121.223 0.001 0.000 2.452 1116 L HA 0.203 4.543 4.340 0.000 0.000 0.267 1116 L C -1.570 175.301 176.870 0.001 0.000 1.188 1116 L CA -1.721 53.120 54.840 0.001 0.000 0.821 1116 L CB -0.152 41.908 42.059 0.001 0.000 1.102 1116 L HN -0.070 nan 8.230 nan 0.000 0.470 1117 P HA -0.007 nan 4.420 nan 0.000 0.265 1117 P C -1.117 176.184 177.300 0.001 0.000 1.193 1117 P CA -0.148 62.953 63.100 0.001 0.000 0.765 1117 P CB 0.359 32.059 31.700 0.001 0.000 0.823 1118 K N 3.621 124.022 120.400 0.001 0.000 2.245 1118 K HA 0.069 4.389 4.320 0.000 0.000 0.281 1118 K C 0.820 177.421 176.600 0.001 0.000 1.079 1118 K CA 0.001 56.288 56.287 0.001 0.000 1.000 1118 K CB 0.066 32.567 32.500 0.001 0.000 1.038 1118 K HN 0.358 nan 8.250 nan 0.000 0.430 1119 K N 0.000 120.401 120.400 0.001 0.000 2.780 1119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543