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 3c1c_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 0.000 174.719 174.700 0.031 0.000 1.109 1016 T CA 0.000 62.115 62.100 0.026 0.000 1.349 1016 T CB 0.000 68.885 68.868 0.028 0.000 0.612 1017 R N 0.333 120.857 120.500 0.040 0.000 2.153 1017 R HA 0.084 4.424 4.340 0.000 0.000 0.218 1017 R C 2.283 178.613 176.300 0.049 0.000 1.072 1017 R CA 1.263 57.391 56.100 0.047 0.000 0.990 1017 R CB -0.317 30.021 30.300 0.064 0.000 0.889 1017 R HN 0.631 nan 8.270 nan 0.000 0.452 1018 S N 0.550 116.282 115.700 0.053 0.000 2.387 1018 S HA -0.106 4.364 4.470 0.000 0.000 0.226 1018 S C 2.034 176.661 174.600 0.045 0.000 1.026 1018 S CA 1.551 59.787 58.200 0.059 0.000 0.972 1018 S CB 0.010 63.253 63.200 0.073 0.000 0.814 1018 S HN 0.446 nan 8.310 nan 0.000 0.477 1019 S N 1.949 117.671 115.700 0.036 0.000 2.436 1019 S HA 0.062 4.532 4.470 0.000 0.000 0.228 1019 S C 1.730 176.342 174.600 0.020 0.000 1.014 1019 S CA 0.230 58.446 58.200 0.027 0.000 0.950 1019 S CB -0.267 62.947 63.200 0.024 0.000 0.784 1019 S HN 0.379 nan 8.310 nan 0.000 0.504 1020 R N 1.469 121.982 120.500 0.022 0.000 2.092 1020 R HA 0.166 4.506 4.340 0.000 0.000 0.231 1020 R C 2.362 178.670 176.300 0.013 0.000 1.119 1020 R CA 1.208 57.318 56.100 0.017 0.000 0.970 1020 R CB -0.529 29.784 30.300 0.022 0.000 0.864 1020 R HN 0.557 nan 8.270 nan 0.000 0.440 1021 A N 0.273 123.103 122.820 0.017 0.000 2.251 1021 A HA 0.201 4.521 4.320 0.000 0.000 0.209 1021 A C 1.323 178.905 177.584 -0.003 0.000 1.187 1021 A CA 0.633 52.675 52.037 0.007 0.000 0.823 1021 A CB -0.091 18.919 19.000 0.016 0.000 0.846 1021 A HN 0.432 nan 8.150 nan 0.000 0.486 1022 G N -0.712 108.091 108.800 0.005 0.000 2.249 1022 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 1022 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 1022 G C -0.065 174.834 174.900 -0.001 0.000 1.036 1022 G CA 0.662 45.762 45.100 0.000 0.000 0.824 1022 G HN 0.486 nan 8.290 nan 0.000 0.504 1023 L N -1.009 120.224 121.223 0.016 0.000 2.334 1023 L HA 0.463 4.803 4.340 0.000 0.000 0.273 1023 L C 1.339 178.251 176.870 0.070 0.000 1.013 1023 L CA -1.193 53.661 54.840 0.024 0.000 0.816 1023 L CB 1.490 43.570 42.059 0.036 0.000 1.278 1023 L HN -0.055 nan 8.230 nan 0.000 0.431 1024 Q N 0.746 120.600 119.800 0.090 0.000 2.354 1024 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 1024 Q C -0.196 175.999 176.000 0.325 0.000 0.933 1024 Q CA 0.622 56.524 55.803 0.165 0.000 0.901 1024 Q CB 0.226 29.057 28.738 0.154 0.000 1.007 1024 Q HN 0.334 nan 8.270 nan 0.000 0.495 1025 F N 2.755 122.714 119.950 0.016 0.000 2.399 1025 F HA 0.194 4.721 4.527 -0.000 0.000 0.342 1025 F C -1.599 174.215 175.800 0.023 0.000 1.106 1025 F CA -3.191 54.821 58.000 0.019 0.000 1.196 1025 F CB 0.379 39.392 39.000 0.021 0.000 1.163 1025 F HN -0.108 nan 8.300 nan 0.000 0.547 1026 P HA 0.016 nan 4.420 nan 0.000 0.264 1026 P C 0.811 178.161 177.300 0.083 0.000 1.537 1026 P CA 0.346 63.479 63.100 0.055 0.000 1.189 1026 P CB 0.441 32.131 31.700 -0.017 0.000 1.687 1027 V N 4.202 124.178 119.914 0.103 0.000 2.332 1027 V HA -0.218 3.902 4.120 0.000 0.000 0.248 1027 V C 2.775 178.942 176.094 0.121 0.000 1.055 1027 V CA 2.758 65.124 62.300 0.110 0.000 1.038 1027 V CB -1.466 30.417 31.823 0.100 0.000 0.651 1027 V HN 0.540 nan 8.190 nan 0.000 0.450 1028 G N -0.440 108.418 108.800 0.096 0.000 2.476 1028 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 1028 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 1028 G C 1.716 176.671 174.900 0.091 0.000 1.164 1028 G CA 1.161 46.314 45.100 0.088 0.000 0.768 1028 G HN 0.467 nan 8.290 nan 0.000 0.560 1029 R N -0.210 120.328 120.500 0.062 0.000 2.075 1029 R HA 0.014 4.354 4.340 0.000 0.000 0.232 1029 R C 2.600 178.944 176.300 0.073 0.000 1.126 1029 R CA 1.287 57.416 56.100 0.048 0.000 0.963 1029 R CB -0.390 29.916 30.300 0.009 0.000 0.858 1029 R HN 0.239 nan 8.270 nan 0.000 0.435 1030 V N 0.848 120.811 119.914 0.081 0.000 2.407 1030 V HA -0.251 3.869 4.120 0.000 0.000 0.248 1030 V C 2.405 178.572 176.094 0.121 0.000 1.055 1030 V CA 2.024 64.374 62.300 0.084 0.000 1.049 1030 V CB -0.765 31.107 31.823 0.082 0.000 0.662 1030 V HN 0.489 nan 8.190 nan 0.000 0.455 1031 H N 0.652 119.748 119.070 0.042 0.000 2.293 1031 H HA -0.135 4.421 4.556 0.000 0.000 0.300 1031 H C 2.505 177.861 175.328 0.046 0.000 1.082 1031 H CA 2.251 58.325 56.048 0.043 0.000 1.308 1031 H CB -0.152 29.633 29.762 0.038 0.000 1.375 1031 H HN 0.252 nan 8.280 nan 0.000 0.495 1032 R N 0.198 120.823 120.500 0.207 0.000 2.105 1032 R HA -0.110 4.230 4.340 0.000 0.000 0.239 1032 R C 2.583 178.957 176.300 0.123 0.000 1.135 1032 R CA 1.464 57.631 56.100 0.112 0.000 0.967 1032 R CB -0.187 30.144 30.300 0.052 0.000 0.861 1032 R HN 0.321 nan 8.270 nan 0.000 0.442 1033 L N 0.374 121.671 121.223 0.124 0.000 2.156 1033 L HA -0.132 4.208 4.340 0.000 0.000 0.208 1033 L C 2.409 179.399 176.870 0.200 0.000 1.095 1033 L CA 0.607 55.525 54.840 0.130 0.000 0.770 1033 L CB -0.307 41.814 42.059 0.104 0.000 0.914 1033 L HN 0.245 nan 8.230 nan 0.000 0.439 1034 L N 0.176 121.514 121.223 0.193 0.000 1.961 1034 L HA -0.217 4.123 4.340 0.000 0.000 0.210 1034 L C 3.015 180.069 176.870 0.307 0.000 1.072 1034 L CA 1.709 56.693 54.840 0.241 0.000 0.749 1034 L CB -0.558 41.554 42.059 0.089 0.000 0.889 1034 L HN 0.363 nan 8.230 nan 0.000 0.432 1035 R N 0.501 121.136 120.500 0.224 0.000 2.083 1035 R HA -0.234 4.106 4.340 0.000 0.000 0.237 1035 R C 1.995 178.357 176.300 0.102 0.000 1.137 1035 R CA 1.651 57.850 56.100 0.165 0.000 0.951 1035 R CB -0.628 29.765 30.300 0.155 0.000 0.851 1035 R HN 0.035 nan 8.270 nan 0.000 0.434 1036 K N 1.445 121.902 120.400 0.094 0.000 2.589 1036 K HA 0.017 4.337 4.320 0.000 0.000 0.192 1036 K C 0.974 177.576 176.600 0.003 0.000 1.029 1036 K CA 0.929 57.241 56.287 0.042 0.000 1.031 1036 K CB -0.090 32.436 32.500 0.044 0.000 0.821 1036 K HN 0.430 nan 8.250 nan 0.000 0.502 1037 G N -0.104 108.694 108.800 -0.003 0.000 3.575 1037 G HA2 0.013 3.973 3.960 0.000 0.000 0.273 1037 G HA3 0.013 3.973 3.960 0.000 0.000 0.273 1037 G C -0.616 173.890 174.900 -0.657 0.000 1.053 1037 G CA -0.622 44.319 45.100 -0.264 0.000 0.803 1037 G HN 0.365 nan 8.290 nan 0.000 0.528 1038 N N -0.468 118.060 118.700 -0.287 0.000 2.678 1038 N HA -0.226 4.514 4.740 0.000 0.000 0.268 1038 N C 0.216 175.519 175.510 -0.345 0.000 1.010 1038 N CA 0.626 53.534 53.050 -0.237 0.000 0.784 1038 N CB -0.976 37.392 38.487 -0.197 0.000 0.905 1038 N HN 0.610 nan 8.380 nan 0.000 0.552 1039 Y N -1.231 119.075 120.300 0.010 0.000 2.522 1039 Y HA 0.511 5.061 4.550 -0.000 0.000 0.277 1039 Y C 1.326 177.228 175.900 0.002 0.000 1.104 1039 Y CA 0.626 58.729 58.100 0.005 0.000 1.260 1039 Y CB 0.643 39.104 38.460 0.003 0.000 1.151 1039 Y HN 0.396 nan 8.280 nan 0.000 0.539 1040 A N -0.857 122.044 122.820 0.135 0.000 2.586 1040 A HA 0.444 4.764 4.320 0.000 0.000 0.290 1040 A C 0.151 177.768 177.584 0.056 0.000 1.086 1040 A CA -0.457 51.627 52.037 0.079 0.000 0.665 1040 A CB 0.730 19.776 19.000 0.077 0.000 1.279 1040 A HN -0.063 nan 8.150 nan 0.000 0.423 1041 E N 0.203 120.426 120.200 0.039 0.000 2.017 1041 E HA -0.050 4.300 4.350 0.000 0.000 0.193 1041 E C 0.918 177.543 176.600 0.042 0.000 0.997 1041 E CA 1.849 58.268 56.400 0.032 0.000 0.804 1041 E CB -0.045 29.669 29.700 0.023 0.000 0.757 1041 E HN 0.575 nan 8.360 nan 0.000 0.448 1042 R N -1.865 118.661 120.500 0.043 0.000 2.981 1042 R HA 0.716 5.056 4.340 0.000 0.000 0.228 1042 R C -1.190 175.145 176.300 0.059 0.000 1.421 1042 R CA -0.853 55.279 56.100 0.052 0.000 1.073 1042 R CB 1.966 32.290 30.300 0.040 0.000 1.568 1042 R HN -0.133 nan 8.270 nan 0.000 0.514 1043 V N 0.759 120.713 119.914 0.066 0.000 2.671 1043 V HA 0.285 4.405 4.120 0.000 0.000 0.292 1043 V C -0.062 176.040 176.094 0.013 0.000 1.115 1043 V CA -1.039 61.282 62.300 0.035 0.000 0.918 1043 V CB 1.672 33.530 31.823 0.058 0.000 1.036 1043 V HN 0.952 nan 8.190 nan 0.000 0.445 1044 G N 2.765 111.552 108.800 -0.022 0.000 2.562 1044 G HA2 0.349 4.309 3.960 0.000 0.000 0.233 1044 G HA3 0.349 4.309 3.960 0.000 0.000 0.233 1044 G C 1.087 175.964 174.900 -0.038 0.000 1.266 1044 G CA 0.350 45.440 45.100 -0.016 0.000 0.852 1044 G HN 1.233 nan 8.290 nan 0.000 0.581 1045 A N 0.954 123.787 122.820 0.021 0.000 2.067 1045 A HA 0.223 4.543 4.320 0.000 0.000 0.217 1045 A C 2.416 180.006 177.584 0.010 0.000 1.156 1045 A CA 1.714 53.780 52.037 0.048 0.000 0.683 1045 A CB -0.184 18.870 19.000 0.090 0.000 0.808 1045 A HN 1.006 nan 8.150 nan 0.000 0.455 1046 G N -0.959 107.845 108.800 0.006 0.000 2.623 1046 G HA2 0.224 4.184 3.960 0.000 0.000 0.214 1046 G HA3 0.224 4.184 3.960 0.000 0.000 0.214 1046 G C 1.512 176.432 174.900 0.033 0.000 1.138 1046 G CA 0.966 46.086 45.100 0.032 0.000 0.794 1046 G HN 0.615 nan 8.290 nan 0.000 0.535 1047 A N 2.107 124.902 122.820 -0.041 0.000 1.873 1047 A HA 0.057 4.377 4.320 0.000 0.000 0.215 1047 A C 0.957 178.512 177.584 -0.048 0.000 1.186 1047 A CA 1.745 53.744 52.037 -0.064 0.000 0.616 1047 A CB -1.033 17.892 19.000 -0.125 0.000 0.823 1047 A HN 0.366 nan 8.150 nan 0.000 0.442 1048 P HA -0.095 nan 4.420 nan 0.000 0.218 1048 P C 1.575 178.893 177.300 0.031 0.000 1.149 1048 P CA 1.436 64.486 63.100 -0.083 0.000 0.817 1048 P CB -0.178 31.413 31.700 -0.181 0.000 0.785 1049 V N -0.578 119.364 119.914 0.047 0.000 2.244 1049 V HA -0.243 3.877 4.120 0.000 0.000 0.244 1049 V C 2.651 178.802 176.094 0.095 0.000 1.042 1049 V CA 1.711 64.054 62.300 0.071 0.000 1.006 1049 V CB -1.588 30.271 31.823 0.061 0.000 0.641 1049 V HN -0.032 nan 8.190 nan 0.000 0.446 1050 Y N 0.253 120.543 120.300 -0.017 0.000 2.114 1050 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 1050 Y C 2.377 178.271 175.900 -0.009 0.000 1.165 1050 Y CA 2.156 60.244 58.100 -0.019 0.000 1.148 1050 Y CB -0.102 38.341 38.460 -0.029 0.000 0.972 1050 Y HN 0.245 nan 8.280 nan 0.000 0.504 1051 L N 0.415 121.798 121.223 0.267 0.000 2.093 1051 L HA -0.072 4.268 4.340 0.000 0.000 0.208 1051 L C 2.362 179.316 176.870 0.139 0.000 1.085 1051 L CA 1.952 56.898 54.840 0.177 0.000 0.755 1051 L CB -1.262 40.844 42.059 0.077 0.000 0.904 1051 L HN 0.247 nan 8.230 nan 0.000 0.435 1052 A N -0.033 122.864 122.820 0.128 0.000 1.865 1052 A HA -0.164 4.156 4.320 0.000 0.000 0.217 1052 A C 2.519 180.151 177.584 0.080 0.000 1.191 1052 A CA 2.228 54.364 52.037 0.164 0.000 0.623 1052 A CB -1.393 17.695 19.000 0.146 0.000 0.826 1052 A HN 0.602 nan 8.150 nan 0.000 0.444 1053 A N -0.670 122.153 122.820 0.005 0.000 1.884 1053 A HA -0.145 4.175 4.320 0.000 0.000 0.219 1053 A C 2.406 179.946 177.584 -0.073 0.000 1.197 1053 A CA 2.364 54.347 52.037 -0.090 0.000 0.637 1053 A CB -1.252 17.632 19.000 -0.193 0.000 0.827 1053 A HN 1.171 nan 8.150 nan 0.000 0.450 1054 V N -0.556 119.354 119.914 -0.007 0.000 2.871 1054 V HA -0.056 4.064 4.120 0.000 0.000 0.256 1054 V C 2.096 178.234 176.094 0.074 0.000 1.082 1054 V CA 1.622 63.968 62.300 0.076 0.000 1.105 1054 V CB -0.350 31.554 31.823 0.135 0.000 0.713 1054 V HN 0.532 nan 8.190 nan 0.000 0.473 1055 L N 0.006 121.265 121.223 0.059 0.000 2.044 1055 L HA -0.094 4.246 4.340 0.000 0.000 0.205 1055 L C 2.645 179.436 176.870 -0.133 0.000 1.075 1055 L CA 2.176 57.080 54.840 0.106 0.000 0.747 1055 L CB -0.564 41.701 42.059 0.344 0.000 0.903 1055 L HN 0.437 nan 8.230 nan 0.000 0.435 1056 E N -0.292 119.530 120.200 -0.630 0.000 2.058 1056 E HA -0.313 4.037 4.350 0.000 0.000 0.194 1056 E C 2.214 178.553 176.600 -0.436 0.000 0.997 1056 E CA 1.643 57.321 56.400 -1.203 0.000 0.801 1056 E CB -0.216 28.822 29.700 -1.104 0.000 0.746 1056 E HN 0.384 nan 8.360 nan 0.000 0.450 1057 Y N 1.403 121.517 120.300 -0.309 0.000 2.081 1057 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 1057 Y C 1.983 177.810 175.900 -0.122 0.000 1.163 1057 Y CA 1.873 59.864 58.100 -0.182 0.000 1.135 1057 Y CB -0.632 37.748 38.460 -0.135 0.000 0.970 1057 Y HN 0.057 nan 8.280 nan 0.000 0.498 1058 L N -0.851 120.103 121.223 -0.447 0.000 2.131 1058 L HA -0.228 4.112 4.340 0.000 0.000 0.210 1058 L C 2.297 178.996 176.870 -0.284 0.000 1.092 1058 L CA 1.720 56.284 54.840 -0.459 0.000 0.759 1058 L CB -0.839 41.105 42.059 -0.191 0.000 0.903 1058 L HN 0.250 nan 8.230 nan 0.000 0.435 1059 T N -0.158 114.284 114.554 -0.187 0.000 2.746 1059 T HA -0.166 4.184 4.350 0.000 0.000 0.267 1059 T C 1.996 176.636 174.700 -0.100 0.000 1.039 1059 T CA 1.375 63.428 62.100 -0.078 0.000 1.142 1059 T CB -0.146 68.739 68.868 0.029 0.000 0.866 1059 T HN 0.462 nan 8.240 nan 0.000 0.444 1060 A N 1.342 124.070 122.820 -0.153 0.000 1.898 1060 A HA -0.068 4.252 4.320 0.000 0.000 0.216 1060 A C 2.183 179.694 177.584 -0.122 0.000 1.181 1060 A CA 1.868 53.843 52.037 -0.103 0.000 0.620 1060 A CB -0.647 18.308 19.000 -0.076 0.000 0.819 1060 A HN 0.441 nan 8.150 nan 0.000 0.442 1061 E N 0.435 120.494 120.200 -0.234 0.000 2.114 1061 E HA -0.206 4.144 4.350 0.000 0.000 0.199 1061 E C 1.668 178.192 176.600 -0.128 0.000 1.008 1061 E CA 1.835 58.103 56.400 -0.221 0.000 0.810 1061 E CB -0.389 29.062 29.700 -0.415 0.000 0.739 1061 E HN 0.656 nan 8.360 nan 0.000 0.456 1062 I N -0.303 120.198 120.570 -0.116 0.000 2.163 1062 I HA -0.251 3.919 4.170 0.000 0.000 0.240 1062 I C 2.354 178.451 176.117 -0.034 0.000 1.081 1062 I CA 0.821 62.085 61.300 -0.060 0.000 1.353 1062 I CB -0.278 37.696 38.000 -0.042 0.000 1.054 1062 I HN 0.145 nan 8.210 nan 0.000 0.407 1063 L N 0.552 121.758 121.223 -0.029 0.000 2.089 1063 L HA -0.287 4.053 4.340 0.000 0.000 0.213 1063 L C 2.580 179.441 176.870 -0.015 0.000 1.079 1063 L CA 1.501 56.334 54.840 -0.011 0.000 0.758 1063 L CB -0.600 41.457 42.059 -0.004 0.000 0.891 1063 L HN 0.311 nan 8.230 nan 0.000 0.433 1064 E N 0.773 120.957 120.200 -0.026 0.000 2.012 1064 E HA -0.215 4.135 4.350 0.000 0.000 0.197 1064 E C 2.137 178.724 176.600 -0.021 0.000 1.007 1064 E CA 1.649 58.036 56.400 -0.022 0.000 0.816 1064 E CB -0.423 29.262 29.700 -0.024 0.000 0.762 1064 E HN 0.365 nan 8.360 nan 0.000 0.451 1065 L N 0.042 121.253 121.223 -0.021 0.000 2.012 1065 L HA -0.184 4.156 4.340 0.000 0.000 0.210 1065 L C 2.615 179.479 176.870 -0.011 0.000 1.073 1065 L CA 1.393 56.223 54.840 -0.015 0.000 0.748 1065 L CB -0.808 41.243 42.059 -0.014 0.000 0.891 1065 L HN 0.253 nan 8.230 nan 0.000 0.431 1066 A N 0.319 123.138 122.820 -0.001 0.000 1.969 1066 A HA -0.066 4.254 4.320 0.000 0.000 0.218 1066 A C 2.400 179.972 177.584 -0.020 0.000 1.169 1066 A CA 1.521 53.569 52.037 0.019 0.000 0.635 1066 A CB -1.055 17.971 19.000 0.043 0.000 0.810 1066 A HN 0.457 nan 8.150 nan 0.000 0.445 1067 G N 0.275 109.059 108.800 -0.027 0.000 2.404 1067 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 1067 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 1067 G C 1.400 176.255 174.900 -0.074 0.000 1.174 1067 G CA 1.018 46.089 45.100 -0.048 0.000 0.780 1067 G HN 0.526 nan 8.290 nan 0.000 0.537 1068 N N 1.677 120.346 118.700 -0.053 0.000 2.007 1068 N HA -0.169 4.571 4.740 0.000 0.000 0.197 1068 N C 2.573 178.033 175.510 -0.084 0.000 1.050 1068 N CA 1.684 54.701 53.050 -0.054 0.000 0.856 1068 N CB -1.089 37.379 38.487 -0.032 0.000 1.050 1068 N HN 0.283 nan 8.380 nan 0.000 0.423 1069 A N 1.030 123.805 122.820 -0.074 0.000 1.969 1069 A HA -0.259 4.061 4.320 0.000 0.000 0.223 1069 A C 2.372 179.795 177.584 -0.267 0.000 1.218 1069 A CA 2.932 54.915 52.037 -0.089 0.000 0.667 1069 A CB -1.184 17.816 19.000 -0.000 0.000 0.826 1069 A HN 0.444 nan 8.150 nan 0.000 0.472 1070 A N -0.845 121.718 122.820 -0.429 0.000 1.855 1070 A HA -0.132 4.188 4.320 0.000 0.000 0.215 1070 A C 2.219 179.642 177.584 -0.268 0.000 1.191 1070 A CA 1.870 53.543 52.037 -0.606 0.000 0.613 1070 A CB -0.588 18.153 19.000 -0.431 0.000 0.829 1070 A HN 0.619 nan 8.150 nan 0.000 0.442 1071 R N 0.070 120.473 120.500 -0.161 0.000 2.132 1071 R HA -0.192 4.148 4.340 0.000 0.000 0.233 1071 R C 0.716 176.972 176.300 -0.074 0.000 1.125 1071 R CA 2.064 58.109 56.100 -0.091 0.000 0.914 1071 R CB -0.649 29.613 30.300 -0.063 0.000 0.845 1071 R HN 0.414 nan 8.270 nan 0.000 0.431 1072 D N -0.194 120.167 120.400 -0.066 0.000 2.404 1072 D HA -0.113 4.527 4.640 0.000 0.000 0.256 1072 D C 0.418 176.699 176.300 -0.031 0.000 1.189 1072 D CA 0.781 54.757 54.000 -0.039 0.000 0.965 1072 D CB -0.378 40.405 40.800 -0.028 0.000 0.901 1072 D HN 0.488 nan 8.370 nan 0.000 0.517 1073 N N 0.238 118.910 118.700 -0.047 0.000 2.118 1073 N HA -0.061 4.679 4.740 0.000 0.000 0.226 1073 N C 0.032 175.537 175.510 -0.009 0.000 1.305 1073 N CA -0.169 52.873 53.050 -0.012 0.000 0.890 1073 N CB 0.421 38.912 38.487 0.007 0.000 1.118 1073 N HN -0.248 nan 8.380 nan 0.000 0.511 1074 K N 1.049 121.432 120.400 -0.029 0.000 3.291 1074 K HA -0.119 4.201 4.320 0.000 0.000 0.290 1074 K C -1.528 175.063 176.600 -0.016 0.000 1.235 1074 K CA 0.830 57.106 56.287 -0.019 0.000 0.848 1074 K CB -1.437 31.061 32.500 -0.004 0.000 1.295 1074 K HN 0.288 nan 8.250 nan 0.000 0.497 1075 K N -1.101 119.276 120.400 -0.039 0.000 2.318 1075 K HA 0.422 4.742 4.320 0.000 0.000 0.249 1075 K C 0.676 177.245 176.600 -0.052 0.000 0.942 1075 K CA -0.230 56.044 56.287 -0.023 0.000 0.808 1075 K CB 1.605 34.118 32.500 0.023 0.000 1.189 1075 K HN 0.166 nan 8.250 nan 0.000 0.428 1076 T N -1.722 112.821 114.554 -0.020 0.000 3.085 1076 T HA 0.140 4.490 4.350 0.000 0.000 0.264 1076 T C 0.365 175.061 174.700 -0.005 0.000 1.019 1076 T CA -0.296 61.790 62.100 -0.023 0.000 0.910 1076 T CB 0.004 68.865 68.868 -0.011 0.000 1.059 1076 T HN 0.444 nan 8.240 nan 0.000 0.542 1077 R N 1.385 121.898 120.500 0.022 0.000 2.409 1077 R HA 0.557 4.897 4.340 0.000 0.000 0.313 1077 R C -0.951 175.429 176.300 0.133 0.000 0.953 1077 R CA -0.867 55.268 56.100 0.058 0.000 0.849 1077 R CB 0.665 31.001 30.300 0.060 0.000 1.171 1077 R HN 0.266 nan 8.270 nan 0.000 0.458 1078 I N 7.377 128.023 120.570 0.127 0.000 2.517 1078 I HA 0.111 4.281 4.170 0.000 0.000 0.285 1078 I C 0.734 176.981 176.117 0.216 0.000 1.106 1078 I CA 0.033 61.491 61.300 0.263 0.000 1.402 1078 I CB 0.403 38.485 38.000 0.137 0.000 1.399 1078 I HN 0.592 nan 8.210 nan 0.000 0.535 1079 I N 4.517 125.205 120.570 0.198 0.000 3.133 1079 I HA 0.492 4.662 4.170 0.000 0.000 0.311 1079 I C -2.246 173.790 176.117 -0.136 0.000 1.072 1079 I CA -2.436 58.818 61.300 -0.078 0.000 1.015 1079 I CB 1.230 39.113 38.000 -0.195 0.000 1.233 1079 I HN 0.189 nan 8.210 nan 0.000 0.473 1080 P HA -0.170 nan 4.420 nan 0.000 0.215 1080 P C 1.486 178.721 177.300 -0.108 0.000 1.157 1080 P CA 1.243 64.296 63.100 -0.078 0.000 0.874 1080 P CB -0.100 31.564 31.700 -0.060 0.000 0.790 1081 R N -0.158 120.223 120.500 -0.198 0.000 2.136 1081 R HA -0.226 4.114 4.340 0.000 0.000 0.242 1081 R C 2.174 178.416 176.300 -0.097 0.000 1.131 1081 R CA 2.290 58.283 56.100 -0.179 0.000 0.937 1081 R CB -1.635 28.505 30.300 -0.267 0.000 0.863 1081 R HN 0.421 nan 8.270 nan 0.000 0.435 1082 H N -0.151 118.918 119.070 -0.002 0.000 2.353 1082 H HA -0.142 4.414 4.556 0.000 0.000 0.298 1082 H C 2.238 177.563 175.328 -0.004 0.000 1.103 1082 H CA 1.597 57.643 56.048 -0.003 0.000 1.293 1082 H CB -0.159 29.602 29.762 -0.002 0.000 1.372 1082 H HN 0.162 nan 8.280 nan 0.000 0.501 1083 L N 0.243 121.522 121.223 0.093 0.000 2.093 1083 L HA -0.204 4.136 4.340 0.000 0.000 0.208 1083 L C 2.715 179.601 176.870 0.027 0.000 1.085 1083 L CA 1.191 56.060 54.840 0.049 0.000 0.755 1083 L CB -0.286 41.789 42.059 0.027 0.000 0.904 1083 L HN 0.270 nan 8.230 nan 0.000 0.435 1084 Q N 0.788 120.596 119.800 0.014 0.000 2.046 1084 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 1084 Q C 2.166 178.176 176.000 0.017 0.000 0.975 1084 Q CA 1.672 57.479 55.803 0.007 0.000 0.836 1084 Q CB -0.373 28.362 28.738 -0.005 0.000 0.896 1084 Q HN 0.437 nan 8.270 nan 0.000 0.428 1085 L N 0.022 121.263 121.223 0.030 0.000 2.187 1085 L HA -0.147 4.193 4.340 0.000 0.000 0.213 1085 L C 2.282 179.170 176.870 0.030 0.000 1.100 1085 L CA 1.016 55.878 54.840 0.037 0.000 0.765 1085 L CB -0.584 41.514 42.059 0.065 0.000 0.904 1085 L HN 0.365 nan 8.230 nan 0.000 0.437 1086 A N -1.154 121.685 122.820 0.032 0.000 2.021 1086 A HA 0.005 4.325 4.320 0.000 0.000 0.216 1086 A C 2.218 179.806 177.584 0.007 0.000 1.163 1086 A CA 0.773 52.821 52.037 0.018 0.000 0.676 1086 A CB -0.162 18.850 19.000 0.020 0.000 0.818 1086 A HN 0.171 nan 8.150 nan 0.000 0.453 1087 V N 0.152 120.070 119.914 0.007 0.000 2.575 1087 V HA -0.072 4.048 4.120 0.000 0.000 0.242 1087 V C 2.299 178.394 176.094 0.002 0.000 1.045 1087 V CA 1.191 63.491 62.300 0.001 0.000 1.065 1087 V CB -0.532 31.291 31.823 -0.000 0.000 0.717 1087 V HN 0.461 nan 8.190 nan 0.000 0.467 1088 R N 0.597 121.099 120.500 0.005 0.000 2.276 1088 R HA 0.045 4.385 4.340 0.000 0.000 0.203 1088 R C 1.335 177.638 176.300 0.005 0.000 1.017 1088 R CA 0.535 56.637 56.100 0.005 0.000 1.010 1088 R CB -0.461 29.842 30.300 0.005 0.000 0.900 1088 R HN 0.464 nan 8.270 nan 0.000 0.469 1089 N N 1.081 119.784 118.700 0.006 0.000 2.356 1089 N HA -0.053 4.687 4.740 0.000 0.000 0.178 1089 N C -0.366 175.146 175.510 0.004 0.000 1.075 1089 N CA 0.349 53.402 53.050 0.006 0.000 0.889 1089 N CB 0.304 38.795 38.487 0.008 0.000 0.999 1089 N HN 0.232 nan 8.380 nan 0.000 0.464 1090 D N 0.502 120.904 120.400 0.002 0.000 2.274 1090 D HA 0.053 4.693 4.640 0.000 0.000 0.239 1090 D C 1.116 177.417 176.300 0.002 0.000 1.104 1090 D CA -0.287 53.714 54.000 0.001 0.000 0.840 1090 D CB 1.557 42.354 40.800 -0.004 0.000 1.100 1090 D HN -0.003 nan 8.370 nan 0.000 0.477 1091 E N 2.782 122.984 120.200 0.004 0.000 2.070 1091 E HA -0.277 4.073 4.350 0.000 0.000 0.197 1091 E C 0.997 177.600 176.600 0.005 0.000 1.004 1091 E CA 1.481 57.884 56.400 0.005 0.000 0.805 1091 E CB 0.259 29.963 29.700 0.006 0.000 0.744 1091 E HN 0.661 nan 8.360 nan 0.000 0.451 1092 E N 0.263 120.466 120.200 0.006 0.000 2.028 1092 E HA -0.152 4.198 4.350 0.000 0.000 0.190 1092 E C 2.418 179.020 176.600 0.003 0.000 0.984 1092 E CA 0.870 57.274 56.400 0.008 0.000 0.800 1092 E CB -0.118 29.590 29.700 0.014 0.000 0.758 1092 E HN 0.320 nan 8.360 nan 0.000 0.448 1093 L N 1.309 122.530 121.223 -0.004 0.000 2.042 1093 L HA -0.225 4.115 4.340 0.000 0.000 0.210 1093 L C 2.412 179.279 176.870 -0.004 0.000 1.076 1093 L CA 1.145 55.978 54.840 -0.011 0.000 0.749 1093 L CB -0.422 41.625 42.059 -0.019 0.000 0.893 1093 L HN 0.172 nan 8.230 nan 0.000 0.432 1094 N N 0.418 119.117 118.700 -0.001 0.000 2.223 1094 N HA -0.253 4.487 4.740 0.000 0.000 0.185 1094 N C 1.785 177.296 175.510 0.003 0.000 1.016 1094 N CA 1.367 54.418 53.050 0.001 0.000 0.863 1094 N CB -0.012 38.477 38.487 0.002 0.000 0.983 1094 N HN 0.165 nan 8.380 nan 0.000 0.429 1095 K N -0.464 119.938 120.400 0.004 0.000 2.155 1095 K HA -0.034 4.286 4.320 0.000 0.000 0.203 1095 K C 1.558 178.162 176.600 0.006 0.000 1.052 1095 K CA 0.610 56.900 56.287 0.006 0.000 0.948 1095 K CB -0.091 32.414 32.500 0.007 0.000 0.728 1095 K HN 0.212 nan 8.250 nan 0.000 0.448 1096 L N 0.845 122.071 121.223 0.005 0.000 2.554 1096 L HA 0.127 4.467 4.340 0.000 0.000 0.226 1096 L C 0.569 177.442 176.870 0.005 0.000 1.137 1096 L CA 1.156 56.000 54.840 0.006 0.000 0.863 1096 L CB 0.332 42.393 42.059 0.004 0.000 0.985 1096 L HN 0.144 nan 8.230 nan 0.000 0.451 1097 L N -1.647 119.578 121.223 0.004 0.000 3.439 1097 L HA 0.357 4.697 4.340 0.000 0.000 0.313 1097 L C 1.808 178.680 176.870 0.004 0.000 1.292 1097 L CA 0.286 55.128 54.840 0.004 0.000 1.020 1097 L CB -0.018 42.042 42.059 0.002 0.000 1.424 1097 L HN 0.095 nan 8.230 nan 0.000 0.612 1098 G N 0.668 109.471 108.800 0.005 0.000 2.479 1098 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 1098 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 1098 G C 1.416 176.319 174.900 0.005 0.000 1.115 1098 G CA 0.478 45.581 45.100 0.004 0.000 0.757 1098 G HN 0.154 nan 8.290 nan 0.000 0.560 1099 R N -0.357 120.146 120.500 0.006 0.000 2.468 1099 R HA 0.314 4.654 4.340 0.000 0.000 0.280 1099 R C -0.247 176.057 176.300 0.006 0.000 0.963 1099 R CA -0.260 55.843 56.100 0.006 0.000 1.083 1099 R CB 0.012 30.316 30.300 0.007 0.000 1.200 1099 R HN 0.244 nan 8.270 nan 0.000 0.541 1100 V N 0.693 120.610 119.914 0.005 0.000 2.667 1100 V HA 0.445 4.565 4.120 0.000 0.000 0.308 1100 V C 0.158 176.254 176.094 0.003 0.000 1.048 1100 V CA -0.568 61.735 62.300 0.005 0.000 0.928 1100 V CB 2.309 34.136 31.823 0.006 0.000 1.004 1100 V HN 0.010 nan 8.190 nan 0.000 0.444 1101 T N 4.874 119.429 114.554 0.002 0.000 2.792 1101 T HA 0.597 4.947 4.350 0.000 0.000 0.280 1101 T C -0.352 174.347 174.700 -0.001 0.000 0.990 1101 T CA -0.133 61.967 62.100 0.000 0.000 0.960 1101 T CB 0.991 69.859 68.868 -0.000 0.000 0.939 1101 T HN 0.383 nan 8.240 nan 0.000 0.439 1102 I N 3.119 123.687 120.570 -0.003 0.000 2.304 1102 I HA 0.429 4.599 4.170 0.000 0.000 0.291 1102 I C 0.940 177.051 176.117 -0.010 0.000 1.018 1102 I CA -0.779 60.518 61.300 -0.005 0.000 1.260 1102 I CB 0.982 38.979 38.000 -0.006 0.000 1.390 1102 I HN 0.695 nan 8.210 nan 0.000 0.475 1103 A N 6.289 129.103 122.820 -0.010 0.000 2.531 1103 A HA 0.079 4.399 4.320 0.000 0.000 0.236 1103 A C 0.679 178.252 177.584 -0.020 0.000 1.062 1103 A CA -0.007 52.023 52.037 -0.012 0.000 0.760 1103 A CB 0.119 19.113 19.000 -0.010 0.000 0.995 1103 A HN 0.800 nan 8.150 nan 0.000 0.501 1104 Q N -0.234 119.553 119.800 -0.021 0.000 2.452 1104 Q HA -0.197 4.143 4.340 0.000 0.000 0.318 1104 Q C 0.765 176.740 176.000 -0.041 0.000 1.386 1104 Q CA 1.263 57.047 55.803 -0.031 0.000 0.872 1104 Q CB -1.952 26.765 28.738 -0.034 0.000 1.151 1104 Q HN 1.307 nan 8.270 nan 0.000 0.417 1105 G N -1.531 107.250 108.800 -0.032 0.000 2.958 1105 G HA2 0.424 4.384 3.960 0.000 0.000 0.225 1105 G HA3 0.424 4.384 3.960 0.000 0.000 0.225 1105 G C 0.809 175.693 174.900 -0.028 0.000 1.036 1105 G CA 0.966 46.045 45.100 -0.035 0.000 0.880 1105 G HN 0.936 nan 8.290 nan 0.000 0.557 1106 G N -0.396 108.391 108.800 -0.021 0.000 2.575 1106 G HA2 0.090 4.050 3.960 0.000 0.000 0.267 1106 G HA3 0.090 4.050 3.960 0.000 0.000 0.267 1106 G C 0.266 175.161 174.900 -0.009 0.000 1.264 1106 G CA 1.121 46.212 45.100 -0.015 0.000 0.935 1106 G HN 1.648 nan 8.290 nan 0.000 0.568 1107 V N -2.767 117.144 119.914 -0.006 0.000 3.167 1107 V HA 0.841 4.961 4.120 0.000 0.000 0.310 1107 V C 0.579 176.673 176.094 0.001 0.000 1.207 1107 V CA -1.192 61.107 62.300 -0.002 0.000 1.059 1107 V CB 1.630 33.452 31.823 -0.001 0.000 1.079 1107 V HN 1.108 nan 8.190 nan 0.000 0.446 1108 L N 1.303 122.528 121.223 0.003 0.000 2.395 1108 L HA 0.465 4.805 4.340 0.000 0.000 0.269 1108 L C -2.188 174.685 176.870 0.005 0.000 1.133 1108 L CA -1.432 53.412 54.840 0.006 0.000 0.812 1108 L CB 0.728 42.791 42.059 0.006 0.000 1.125 1108 L HN 0.521 nan 8.230 nan 0.000 0.452 1109 P HA 0.162 nan 4.420 nan 0.000 0.269 1109 P C -1.122 176.181 177.300 0.004 0.000 1.252 1109 P CA 0.086 63.189 63.100 0.005 0.000 0.780 1109 P CB 0.323 32.027 31.700 0.007 0.000 0.829 1110 N N 3.342 122.044 118.700 0.003 0.000 2.406 1110 N HA 0.479 5.219 4.740 0.000 0.000 0.283 1110 N C -1.792 173.719 175.510 0.002 0.000 1.074 1110 N CA -0.511 52.540 53.050 0.003 0.000 0.916 1110 N CB 1.191 39.680 38.487 0.003 0.000 1.639 1110 N HN 0.097 nan 8.380 nan 0.000 0.485 1111 I N 2.335 122.906 120.570 0.002 0.000 2.500 1111 I HA 0.240 4.410 4.170 0.000 0.000 0.286 1111 I C -0.404 175.715 176.117 0.002 0.000 1.063 1111 I CA -0.956 60.346 61.300 0.002 0.000 1.062 1111 I CB 1.924 39.925 38.000 0.002 0.000 1.223 1111 I HN 0.315 nan 8.210 nan 0.000 0.435 1112 Q N 3.634 123.435 119.800 0.002 0.000 2.308 1112 Q HA -0.036 4.304 4.340 0.000 0.000 0.313 1112 Q C 1.510 177.511 176.000 0.002 0.000 1.075 1112 Q CA 0.422 56.226 55.803 0.002 0.000 0.995 1112 Q CB 0.606 29.345 28.738 0.001 0.000 1.107 1112 Q HN 0.936 nan 8.270 nan 0.000 0.380 1113 S N 2.017 117.718 115.700 0.002 0.000 2.378 1113 S HA -0.238 4.232 4.470 0.000 0.000 0.229 1113 S C 1.717 176.317 174.600 0.001 0.000 1.052 1113 S CA 1.724 59.925 58.200 0.001 0.000 1.084 1113 S CB -0.669 62.532 63.200 0.001 0.000 0.950 1113 S HN 0.507 nan 8.310 nan 0.000 0.440 1114 V N 1.493 121.408 119.914 0.001 0.000 2.660 1114 V HA -0.033 4.087 4.120 0.000 0.000 0.257 1114 V C 2.153 178.248 176.094 0.001 0.000 1.088 1114 V CA 1.844 64.145 62.300 0.001 0.000 1.106 1114 V CB -0.644 31.179 31.823 0.001 0.000 0.686 1114 V HN 0.643 nan 8.190 nan 0.000 0.481 1115 L N -0.456 120.768 121.223 0.001 0.000 2.552 1115 L HA 0.146 4.486 4.340 0.000 0.000 0.227 1115 L C 0.817 177.687 176.870 0.001 0.000 1.146 1115 L CA 0.064 54.905 54.840 0.001 0.000 0.858 1115 L CB -0.150 41.910 42.059 0.001 0.000 0.969 1115 L HN 0.258 nan 8.230 nan 0.000 0.451 1116 L N 1.773 122.997 121.223 0.001 0.000 2.426 1116 L HA 0.172 4.512 4.340 0.000 0.000 0.271 1116 L C -1.639 175.231 176.870 0.001 0.000 1.169 1116 L CA -1.778 53.063 54.840 0.001 0.000 0.836 1116 L CB 0.151 42.211 42.059 0.001 0.000 1.112 1116 L HN -0.099 nan 8.230 nan 0.000 0.465 1117 P HA -0.016 nan 4.420 nan 0.000 0.261 1117 P C -1.000 176.301 177.300 0.001 0.000 1.203 1117 P CA -0.266 62.834 63.100 0.001 0.000 0.767 1117 P CB 0.234 31.934 31.700 0.001 0.000 0.785 1118 K N 3.568 123.968 120.400 0.001 0.000 2.472 1118 K HA 0.067 4.387 4.320 0.000 0.000 0.280 1118 K C 0.649 177.249 176.600 0.001 0.000 1.028 1118 K CA 0.238 56.526 56.287 0.001 0.000 1.045 1118 K CB 0.132 32.632 32.500 0.001 0.000 0.902 1118 K HN 0.373 nan 8.250 nan 0.000 0.478 1119 K N 0.000 120.400 120.400 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