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 1p3i_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 0.000 174.716 174.700 0.026 0.000 1.109 1016 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1016 T CB 0.000 68.880 68.868 0.020 0.000 0.612 1017 R N 0.683 121.203 120.500 0.033 0.000 2.120 1017 R HA -0.037 4.303 4.340 0.000 0.000 0.234 1017 R C 2.360 178.689 176.300 0.048 0.000 1.123 1017 R CA 1.792 57.919 56.100 0.044 0.000 0.975 1017 R CB -0.489 29.847 30.300 0.060 0.000 0.866 1017 R HN 0.695 nan 8.270 nan 0.000 0.446 1018 S N 0.244 115.974 115.700 0.050 0.000 2.382 1018 S HA -0.101 4.369 4.470 0.000 0.000 0.228 1018 S C 1.954 176.581 174.600 0.044 0.000 1.027 1018 S CA 1.342 59.576 58.200 0.057 0.000 0.991 1018 S CB -0.018 63.220 63.200 0.063 0.000 0.823 1018 S HN 0.291 nan 8.310 nan 0.000 0.469 1019 S N 1.769 117.489 115.700 0.034 0.000 2.356 1019 S HA -0.078 4.392 4.470 0.000 0.000 0.223 1019 S C 1.907 176.520 174.600 0.023 0.000 1.032 1019 S CA 0.980 59.196 58.200 0.026 0.000 1.005 1019 S CB -0.244 62.969 63.200 0.021 0.000 0.867 1019 S HN 0.478 nan 8.310 nan 0.000 0.449 1020 R N 1.286 121.800 120.500 0.024 0.000 2.127 1020 R HA 0.012 4.352 4.340 0.000 0.000 0.238 1020 R C 2.213 178.524 176.300 0.018 0.000 1.134 1020 R CA 1.252 57.364 56.100 0.020 0.000 0.975 1020 R CB -0.355 29.959 30.300 0.023 0.000 0.865 1020 R HN 0.410 nan 8.270 nan 0.000 0.447 1021 A N 0.165 122.999 122.820 0.023 0.000 2.178 1021 A HA 0.241 4.561 4.320 0.000 0.000 0.211 1021 A C 1.314 178.904 177.584 0.010 0.000 1.157 1021 A CA 0.605 52.651 52.037 0.016 0.000 0.780 1021 A CB 0.115 19.130 19.000 0.025 0.000 0.828 1021 A HN 0.400 nan 8.150 nan 0.000 0.476 1022 G N -0.628 108.183 108.800 0.018 0.000 2.256 1022 G HA2 -0.178 3.782 3.960 0.000 0.000 0.272 1022 G HA3 -0.178 3.782 3.960 0.000 0.000 0.272 1022 G C -0.215 174.700 174.900 0.025 0.000 1.076 1022 G CA 0.478 45.588 45.100 0.017 0.000 0.882 1022 G HN 0.486 nan 8.290 nan 0.000 0.497 1023 L N -1.192 120.057 121.223 0.043 0.000 2.323 1023 L HA 0.525 4.865 4.340 0.000 0.000 0.265 1023 L C 1.150 178.081 176.870 0.102 0.000 1.012 1023 L CA -1.284 53.598 54.840 0.070 0.000 0.820 1023 L CB 1.607 43.715 42.059 0.081 0.000 1.334 1023 L HN -0.020 nan 8.230 nan 0.000 0.427 1024 Q N 0.484 120.377 119.800 0.155 0.000 2.339 1024 Q HA 0.193 4.533 4.340 0.000 0.000 0.205 1024 Q C -0.165 175.973 176.000 0.229 0.000 0.925 1024 Q CA 0.624 56.531 55.803 0.172 0.000 0.898 1024 Q CB 0.274 29.129 28.738 0.195 0.000 1.013 1024 Q HN 0.340 nan 8.270 nan 0.000 0.504 1025 F N 3.363 123.323 119.950 0.017 0.000 2.429 1025 F HA 0.154 4.681 4.527 -0.000 0.000 0.348 1025 F C -1.602 174.212 175.800 0.024 0.000 1.109 1025 F CA -2.721 55.291 58.000 0.020 0.000 1.232 1025 F CB 0.399 39.413 39.000 0.023 0.000 1.157 1025 F HN -0.093 nan 8.300 nan 0.000 0.564 1026 P HA 0.005 nan 4.420 nan 0.000 0.266 1026 P C 0.749 178.103 177.300 0.090 0.000 1.419 1026 P CA 0.323 63.450 63.100 0.044 0.000 1.112 1026 P CB 0.490 32.178 31.700 -0.021 0.000 1.438 1027 V N 4.281 124.256 119.914 0.101 0.000 2.287 1027 V HA -0.210 3.910 4.120 0.000 0.000 0.248 1027 V C 2.773 178.943 176.094 0.127 0.000 1.053 1027 V CA 2.740 65.108 62.300 0.114 0.000 1.027 1027 V CB -1.522 30.362 31.823 0.103 0.000 0.646 1027 V HN 0.549 nan 8.190 nan 0.000 0.447 1028 G N -0.541 108.317 108.800 0.097 0.000 2.418 1028 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 1028 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 1028 G C 1.718 176.678 174.900 0.099 0.000 1.158 1028 G CA 0.959 46.113 45.100 0.090 0.000 0.771 1028 G HN 0.449 nan 8.290 nan 0.000 0.545 1029 R N -0.103 120.441 120.500 0.073 0.000 2.081 1029 R HA -0.029 4.311 4.340 0.000 0.000 0.235 1029 R C 2.584 178.942 176.300 0.096 0.000 1.131 1029 R CA 1.407 57.546 56.100 0.064 0.000 0.960 1029 R CB -0.390 29.928 30.300 0.030 0.000 0.856 1029 R HN 0.239 nan 8.270 nan 0.000 0.436 1030 V N 0.727 120.706 119.914 0.109 0.000 2.407 1030 V HA -0.255 3.865 4.120 0.000 0.000 0.248 1030 V C 2.413 178.582 176.094 0.126 0.000 1.055 1030 V CA 1.995 64.360 62.300 0.109 0.000 1.049 1030 V CB -0.799 31.088 31.823 0.107 0.000 0.662 1030 V HN 0.488 nan 8.190 nan 0.000 0.455 1031 H N 0.575 119.678 119.070 0.054 0.000 2.326 1031 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 1031 H C 2.534 177.895 175.328 0.056 0.000 1.081 1031 H CA 2.215 58.294 56.048 0.052 0.000 1.334 1031 H CB -0.048 29.740 29.762 0.043 0.000 1.385 1031 H HN 0.268 nan 8.280 nan 0.000 0.504 1032 R N 0.142 120.784 120.500 0.236 0.000 2.083 1032 R HA -0.108 4.232 4.340 0.000 0.000 0.237 1032 R C 2.715 179.098 176.300 0.138 0.000 1.137 1032 R CA 1.529 57.715 56.100 0.144 0.000 0.951 1032 R CB -0.223 30.124 30.300 0.079 0.000 0.851 1032 R HN 0.290 nan 8.270 nan 0.000 0.434 1033 L N 0.608 121.909 121.223 0.130 0.000 2.131 1033 L HA -0.186 4.154 4.340 0.000 0.000 0.210 1033 L C 2.424 179.416 176.870 0.203 0.000 1.092 1033 L CA 0.928 55.850 54.840 0.138 0.000 0.759 1033 L CB -0.358 41.772 42.059 0.119 0.000 0.903 1033 L HN 0.267 nan 8.230 nan 0.000 0.435 1034 L N -0.596 120.737 121.223 0.184 0.000 2.046 1034 L HA -0.189 4.151 4.340 0.000 0.000 0.208 1034 L C 2.889 179.928 176.870 0.282 0.000 1.077 1034 L CA 1.310 56.290 54.840 0.232 0.000 0.747 1034 L CB -0.411 41.685 42.059 0.062 0.000 0.896 1034 L HN 0.216 nan 8.230 nan 0.000 0.432 1035 R N -0.144 120.475 120.500 0.197 0.000 2.066 1035 R HA -0.100 4.240 4.340 0.000 0.000 0.232 1035 R C 2.061 178.414 176.300 0.088 0.000 1.131 1035 R CA 0.860 57.048 56.100 0.148 0.000 0.955 1035 R CB -0.165 30.225 30.300 0.151 0.000 0.851 1035 R HN 0.152 nan 8.270 nan 0.000 0.432 1036 K N 0.069 120.518 120.400 0.082 0.000 2.504 1036 K HA 0.008 4.328 4.320 0.000 0.000 0.195 1036 K C 1.658 178.243 176.600 -0.026 0.000 1.036 1036 K CA 0.814 57.119 56.287 0.030 0.000 0.984 1036 K CB 0.018 32.541 32.500 0.039 0.000 0.788 1036 K HN 0.304 nan 8.250 nan 0.000 0.488 1037 G N 0.704 109.483 108.800 -0.035 0.000 2.985 1037 G HA2 -0.106 3.854 3.960 0.000 0.000 0.209 1037 G HA3 -0.106 3.854 3.960 0.000 0.000 0.209 1037 G C 0.112 174.586 174.900 -0.710 0.000 1.165 1037 G CA -0.294 44.595 45.100 -0.351 0.000 0.776 1037 G HN 0.445 nan 8.290 nan 0.000 0.541 1038 N N -1.460 117.039 118.700 -0.335 0.000 2.735 1038 N HA -0.238 4.502 4.740 0.000 0.000 0.248 1038 N C 0.527 175.853 175.510 -0.307 0.000 1.083 1038 N CA 0.345 53.239 53.050 -0.259 0.000 0.703 1038 N CB -1.090 37.267 38.487 -0.217 0.000 1.005 1038 N HN 0.555 nan 8.380 nan 0.000 0.550 1039 Y N -0.511 119.793 120.300 0.006 0.000 2.395 1039 Y HA 0.251 4.802 4.550 0.000 0.000 0.293 1039 Y C 1.405 177.303 175.900 -0.003 0.000 1.123 1039 Y CA 0.858 58.958 58.100 -0.000 0.000 1.227 1039 Y CB 0.452 38.909 38.460 -0.004 0.000 1.012 1039 Y HN 0.364 nan 8.280 nan 0.000 0.552 1040 A N -0.843 122.050 122.820 0.121 0.000 2.586 1040 A HA 0.257 4.577 4.320 0.000 0.000 0.291 1040 A C 0.457 178.069 177.584 0.048 0.000 1.062 1040 A CA -0.453 51.626 52.037 0.069 0.000 0.666 1040 A CB 0.524 19.564 19.000 0.068 0.000 1.281 1040 A HN 0.111 nan 8.150 nan 0.000 0.421 1041 E N -0.227 119.993 120.200 0.032 0.000 2.077 1041 E HA -0.103 4.247 4.350 0.000 0.000 0.193 1041 E C 0.412 177.035 176.600 0.038 0.000 0.989 1041 E CA 1.156 57.572 56.400 0.027 0.000 0.800 1041 E CB 0.078 29.789 29.700 0.020 0.000 0.746 1041 E HN 0.523 nan 8.360 nan 0.000 0.452 1042 R N -0.805 119.719 120.500 0.040 0.000 2.854 1042 R HA 0.525 4.865 4.340 0.000 0.000 0.271 1042 R C -1.471 174.856 176.300 0.045 0.000 0.994 1042 R CA -0.819 55.309 56.100 0.048 0.000 0.945 1042 R CB 2.688 33.011 30.300 0.038 0.000 1.194 1042 R HN -0.148 nan 8.270 nan 0.000 0.476 1043 V N 1.338 121.286 119.914 0.056 0.000 2.483 1043 V HA 0.471 4.591 4.120 0.000 0.000 0.297 1043 V C 0.493 176.580 176.094 -0.012 0.000 1.027 1043 V CA -0.921 61.378 62.300 -0.002 0.000 0.855 1043 V CB 1.752 33.542 31.823 -0.056 0.000 0.995 1043 V HN 0.956 nan 8.190 nan 0.000 0.424 1044 G N 2.673 111.452 108.800 -0.036 0.000 2.664 1044 G HA2 0.396 4.356 3.960 0.000 0.000 0.242 1044 G HA3 0.396 4.356 3.960 0.000 0.000 0.242 1044 G C 1.077 175.963 174.900 -0.023 0.000 1.225 1044 G CA 0.263 45.357 45.100 -0.011 0.000 0.849 1044 G HN 1.055 nan 8.290 nan 0.000 0.581 1045 A N 0.343 123.191 122.820 0.046 0.000 1.929 1045 A HA 0.130 4.450 4.320 0.000 0.000 0.216 1045 A C 2.509 180.119 177.584 0.044 0.000 1.176 1045 A CA 2.048 54.138 52.037 0.089 0.000 0.628 1045 A CB -0.637 18.421 19.000 0.097 0.000 0.816 1045 A HN 1.010 nan 8.150 nan 0.000 0.444 1046 G N -0.852 107.965 108.800 0.028 0.000 2.511 1046 G HA2 0.169 4.129 3.960 0.000 0.000 0.217 1046 G HA3 0.169 4.129 3.960 0.000 0.000 0.217 1046 G C 1.604 176.530 174.900 0.044 0.000 1.133 1046 G CA 1.100 46.228 45.100 0.046 0.000 0.792 1046 G HN 0.684 nan 8.290 nan 0.000 0.539 1047 A N 2.118 124.923 122.820 -0.026 0.000 1.865 1047 A HA -0.013 4.307 4.320 0.000 0.000 0.217 1047 A C 0.965 178.532 177.584 -0.029 0.000 1.191 1047 A CA 1.952 53.957 52.037 -0.054 0.000 0.623 1047 A CB -1.188 17.739 19.000 -0.120 0.000 0.826 1047 A HN 0.389 nan 8.150 nan 0.000 0.444 1048 P HA -0.090 nan 4.420 nan 0.000 0.218 1048 P C 1.573 178.906 177.300 0.055 0.000 1.149 1048 P CA 1.406 64.486 63.100 -0.034 0.000 0.817 1048 P CB -0.197 31.460 31.700 -0.072 0.000 0.785 1049 V N -0.935 119.021 119.914 0.070 0.000 2.323 1049 V HA -0.228 3.892 4.120 0.000 0.000 0.244 1049 V C 2.616 178.765 176.094 0.092 0.000 1.041 1049 V CA 1.573 63.921 62.300 0.080 0.000 1.025 1049 V CB -1.432 30.432 31.823 0.068 0.000 0.656 1049 V HN -0.017 nan 8.190 nan 0.000 0.451 1050 Y N 0.046 120.335 120.300 -0.017 0.000 2.145 1050 Y HA -0.280 4.271 4.550 0.000 0.000 0.286 1050 Y C 2.376 178.260 175.900 -0.027 0.000 1.145 1050 Y CA 1.919 60.004 58.100 -0.026 0.000 1.148 1050 Y CB -0.060 38.379 38.460 -0.035 0.000 0.981 1050 Y HN 0.223 nan 8.280 nan 0.000 0.507 1051 L N 0.593 121.966 121.223 0.251 0.000 2.046 1051 L HA -0.149 4.191 4.340 0.000 0.000 0.208 1051 L C 2.408 179.334 176.870 0.095 0.000 1.077 1051 L CA 2.147 57.074 54.840 0.146 0.000 0.747 1051 L CB -1.380 40.711 42.059 0.054 0.000 0.896 1051 L HN 0.266 nan 8.230 nan 0.000 0.432 1052 A N -0.530 122.346 122.820 0.094 0.000 1.902 1052 A HA -0.110 4.210 4.320 0.000 0.000 0.217 1052 A C 2.456 180.044 177.584 0.006 0.000 1.181 1052 A CA 1.909 54.011 52.037 0.110 0.000 0.623 1052 A CB -1.153 17.934 19.000 0.145 0.000 0.818 1052 A HN 0.588 nan 8.150 nan 0.000 0.443 1053 A N -0.623 122.185 122.820 -0.020 0.000 1.902 1053 A HA 0.010 4.330 4.320 0.000 0.000 0.217 1053 A C 2.234 179.760 177.584 -0.097 0.000 1.181 1053 A CA 1.751 53.735 52.037 -0.089 0.000 0.623 1053 A CB -0.923 17.989 19.000 -0.147 0.000 0.818 1053 A HN 0.382 nan 8.150 nan 0.000 0.443 1054 V N 0.226 120.113 119.914 -0.045 0.000 2.295 1054 V HA -0.267 3.853 4.120 0.000 0.000 0.246 1054 V C 2.577 178.651 176.094 -0.034 0.000 1.049 1054 V CA 1.969 64.281 62.300 0.019 0.000 1.024 1054 V CB -0.787 31.092 31.823 0.094 0.000 0.648 1054 V HN 0.575 nan 8.190 nan 0.000 0.447 1055 L N -0.234 120.925 121.223 -0.107 0.000 2.042 1055 L HA -0.246 4.094 4.340 0.000 0.000 0.210 1055 L C 2.605 179.100 176.870 -0.624 0.000 1.076 1055 L CA 2.145 56.854 54.840 -0.219 0.000 0.749 1055 L CB -0.570 41.456 42.059 -0.054 0.000 0.893 1055 L HN 0.447 nan 8.230 nan 0.000 0.432 1056 E N -0.446 119.225 120.200 -0.882 0.000 2.047 1056 E HA -0.281 4.069 4.350 0.000 0.000 0.191 1056 E C 2.221 178.576 176.600 -0.408 0.000 0.987 1056 E CA 1.337 57.124 56.400 -1.022 0.000 0.799 1056 E CB -0.194 29.128 29.700 -0.630 0.000 0.752 1056 E HN 0.436 nan 8.360 nan 0.000 0.449 1057 Y N 1.304 121.424 120.300 -0.300 0.000 2.128 1057 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 1057 Y C 1.911 177.725 175.900 -0.143 0.000 1.154 1057 Y CA 1.686 59.679 58.100 -0.178 0.000 1.149 1057 Y CB -0.412 37.965 38.460 -0.139 0.000 0.976 1057 Y HN 0.033 nan 8.280 nan 0.000 0.505 1058 L N -0.671 120.309 121.223 -0.406 0.000 2.131 1058 L HA -0.239 4.101 4.340 0.000 0.000 0.210 1058 L C 2.337 179.018 176.870 -0.315 0.000 1.092 1058 L CA 1.823 56.420 54.840 -0.405 0.000 0.759 1058 L CB -0.829 41.138 42.059 -0.154 0.000 0.903 1058 L HN 0.255 nan 8.230 nan 0.000 0.435 1059 T N -0.301 114.095 114.554 -0.262 0.000 2.777 1059 T HA -0.133 4.217 4.350 0.000 0.000 0.266 1059 T C 2.020 176.635 174.700 -0.141 0.000 1.040 1059 T CA 1.251 63.266 62.100 -0.141 0.000 1.141 1059 T CB -0.175 68.650 68.868 -0.072 0.000 0.868 1059 T HN 0.447 nan 8.240 nan 0.000 0.444 1060 A N 1.406 124.108 122.820 -0.197 0.000 1.902 1060 A HA -0.137 4.183 4.320 0.000 0.000 0.217 1060 A C 2.181 179.656 177.584 -0.182 0.000 1.181 1060 A CA 2.049 53.999 52.037 -0.146 0.000 0.623 1060 A CB -0.640 18.290 19.000 -0.118 0.000 0.818 1060 A HN 0.484 nan 8.150 nan 0.000 0.443 1061 E N 0.134 120.134 120.200 -0.333 0.000 2.085 1061 E HA -0.145 4.205 4.350 0.000 0.000 0.194 1061 E C 1.703 178.206 176.600 -0.162 0.000 0.994 1061 E CA 1.545 57.768 56.400 -0.295 0.000 0.801 1061 E CB -0.299 29.107 29.700 -0.490 0.000 0.743 1061 E HN 0.652 nan 8.360 nan 0.000 0.453 1062 I N -0.156 120.329 120.570 -0.141 0.000 2.406 1062 I HA -0.178 3.992 4.170 0.000 0.000 0.249 1062 I C 2.061 178.152 176.117 -0.043 0.000 1.122 1062 I CA 0.522 61.777 61.300 -0.075 0.000 1.431 1062 I CB -0.091 37.876 38.000 -0.056 0.000 1.087 1062 I HN 0.159 nan 8.210 nan 0.000 0.424 1063 L N 0.357 121.555 121.223 -0.041 0.000 2.093 1063 L HA -0.196 4.144 4.340 0.000 0.000 0.208 1063 L C 2.547 179.405 176.870 -0.020 0.000 1.085 1063 L CA 1.056 55.887 54.840 -0.015 0.000 0.755 1063 L CB -0.475 41.581 42.059 -0.004 0.000 0.904 1063 L HN 0.215 nan 8.230 nan 0.000 0.435 1064 E N 1.082 121.261 120.200 -0.036 0.000 2.023 1064 E HA -0.221 4.129 4.350 0.000 0.000 0.196 1064 E C 2.160 178.742 176.600 -0.028 0.000 1.003 1064 E CA 1.643 58.024 56.400 -0.031 0.000 0.809 1064 E CB -0.367 29.310 29.700 -0.039 0.000 0.755 1064 E HN 0.344 nan 8.360 nan 0.000 0.449 1065 L N -0.116 121.088 121.223 -0.032 0.000 2.131 1065 L HA -0.120 4.220 4.340 0.000 0.000 0.210 1065 L C 2.509 179.369 176.870 -0.017 0.000 1.092 1065 L CA 1.098 55.924 54.840 -0.024 0.000 0.759 1065 L CB -0.541 41.504 42.059 -0.023 0.000 0.903 1065 L HN 0.243 nan 8.230 nan 0.000 0.435 1066 A N 0.181 122.997 122.820 -0.007 0.000 1.929 1066 A HA -0.019 4.301 4.320 0.000 0.000 0.216 1066 A C 2.412 179.985 177.584 -0.018 0.000 1.176 1066 A CA 1.313 53.360 52.037 0.017 0.000 0.628 1066 A CB -1.028 18.003 19.000 0.052 0.000 0.816 1066 A HN 0.408 nan 8.150 nan 0.000 0.444 1067 G N 0.503 109.289 108.800 -0.024 0.000 2.446 1067 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 1067 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 1067 G C 1.373 176.225 174.900 -0.079 0.000 1.168 1067 G CA 1.166 46.240 45.100 -0.044 0.000 0.771 1067 G HN 0.523 nan 8.290 nan 0.000 0.551 1068 N N 1.416 120.081 118.700 -0.059 0.000 2.104 1068 N HA -0.105 4.635 4.740 0.000 0.000 0.190 1068 N C 2.439 177.893 175.510 -0.093 0.000 1.024 1068 N CA 1.420 54.433 53.050 -0.062 0.000 0.853 1068 N CB -0.677 37.786 38.487 -0.040 0.000 1.008 1068 N HN 0.329 nan 8.380 nan 0.000 0.424 1069 A N 0.750 123.509 122.820 -0.101 0.000 1.940 1069 A HA -0.005 4.315 4.320 0.000 0.000 0.219 1069 A C 2.343 179.728 177.584 -0.332 0.000 1.176 1069 A CA 1.991 53.948 52.037 -0.134 0.000 0.631 1069 A CB -0.807 18.162 19.000 -0.052 0.000 0.814 1069 A HN 0.339 nan 8.150 nan 0.000 0.446 1070 A N -0.461 122.071 122.820 -0.480 0.000 1.898 1070 A HA -0.126 4.194 4.320 0.000 0.000 0.216 1070 A C 2.259 179.666 177.584 -0.295 0.000 1.181 1070 A CA 1.571 53.196 52.037 -0.685 0.000 0.620 1070 A CB -0.496 18.244 19.000 -0.433 0.000 0.819 1070 A HN 0.536 nan 8.150 nan 0.000 0.442 1071 R N -0.195 120.201 120.500 -0.174 0.000 2.096 1071 R HA -0.159 4.181 4.340 0.000 0.000 0.235 1071 R C 0.900 177.149 176.300 -0.085 0.000 1.127 1071 R CA 1.747 57.788 56.100 -0.098 0.000 0.968 1071 R CB -0.352 29.908 30.300 -0.067 0.000 0.861 1071 R HN 0.422 nan 8.270 nan 0.000 0.440 1072 D N 0.009 120.353 120.400 -0.094 0.000 2.350 1072 D HA -0.092 4.548 4.640 0.000 0.000 0.216 1072 D C 0.417 176.685 176.300 -0.053 0.000 0.968 1072 D CA 0.948 54.911 54.000 -0.062 0.000 0.894 1072 D CB -0.139 40.630 40.800 -0.052 0.000 0.909 1072 D HN 0.463 nan 8.370 nan 0.000 0.520 1073 N N 0.727 119.379 118.700 -0.080 0.000 2.238 1073 N HA -0.009 4.731 4.740 0.000 0.000 0.222 1073 N C -0.480 175.019 175.510 -0.018 0.000 1.133 1073 N CA -0.220 52.811 53.050 -0.032 0.000 0.854 1073 N CB 0.568 39.055 38.487 0.000 0.000 1.041 1073 N HN -0.181 nan 8.380 nan 0.000 0.510 1074 K N 0.926 121.307 120.400 -0.033 0.000 3.150 1074 K HA -0.169 4.151 4.320 0.000 0.000 0.267 1074 K C -0.841 175.753 176.600 -0.009 0.000 1.028 1074 K CA 1.068 57.344 56.287 -0.018 0.000 0.753 1074 K CB -1.689 30.808 32.500 -0.005 0.000 1.288 1074 K HN 0.444 nan 8.250 nan 0.000 0.473 1075 K N -0.873 119.511 120.400 -0.026 0.000 2.502 1075 K HA 0.329 4.649 4.320 0.000 0.000 0.257 1075 K C 1.063 177.654 176.600 -0.015 0.000 0.938 1075 K CA -0.178 56.111 56.287 0.003 0.000 0.819 1075 K CB 1.614 34.151 32.500 0.061 0.000 1.333 1075 K HN 0.149 nan 8.250 nan 0.000 0.434 1076 T N -2.037 112.523 114.554 0.011 0.000 3.022 1076 T HA 0.111 4.461 4.350 0.000 0.000 0.250 1076 T C 0.590 175.305 174.700 0.026 0.000 1.060 1076 T CA -0.023 62.080 62.100 0.006 0.000 1.013 1076 T CB 0.212 69.084 68.868 0.006 0.000 0.982 1076 T HN 0.394 nan 8.240 nan 0.000 0.508 1077 R N 1.248 121.784 120.500 0.059 0.000 2.295 1077 R HA 0.553 4.893 4.340 0.000 0.000 0.324 1077 R C -0.760 175.635 176.300 0.158 0.000 0.968 1077 R CA -0.856 55.290 56.100 0.077 0.000 0.837 1077 R CB 0.551 30.886 30.300 0.058 0.000 1.133 1077 R HN 0.312 nan 8.270 nan 0.000 0.450 1078 I N 7.182 127.843 120.570 0.150 0.000 2.598 1078 I HA 0.040 4.210 4.170 0.000 0.000 0.284 1078 I C 0.691 176.889 176.117 0.134 0.000 1.140 1078 I CA 0.326 61.780 61.300 0.257 0.000 1.420 1078 I CB 0.301 38.383 38.000 0.137 0.000 1.387 1078 I HN 0.553 nan 8.210 nan 0.000 0.553 1079 I N 4.237 124.804 120.570 -0.004 0.000 3.170 1079 I HA 0.499 4.669 4.170 0.000 0.000 0.312 1079 I C -2.240 173.764 176.117 -0.189 0.000 1.085 1079 I CA -2.400 58.796 61.300 -0.173 0.000 0.999 1079 I CB 0.971 38.802 38.000 -0.282 0.000 1.233 1079 I HN 0.194 nan 8.210 nan 0.000 0.467 1080 P HA -0.198 nan 4.420 nan 0.000 0.216 1080 P C 1.448 178.691 177.300 -0.096 0.000 1.153 1080 P CA 1.474 64.523 63.100 -0.085 0.000 0.858 1080 P CB -0.026 31.636 31.700 -0.064 0.000 0.789 1081 R N -0.349 120.048 120.500 -0.173 0.000 2.105 1081 R HA -0.188 4.152 4.340 0.000 0.000 0.239 1081 R C 2.054 178.333 176.300 -0.034 0.000 1.135 1081 R CA 1.926 57.950 56.100 -0.125 0.000 0.967 1081 R CB -1.641 28.558 30.300 -0.168 0.000 0.861 1081 R HN 0.392 nan 8.270 nan 0.000 0.442 1082 H N -0.773 118.296 119.070 -0.002 0.000 2.423 1082 H HA -0.001 4.555 4.556 0.000 0.000 0.297 1082 H C 1.903 177.228 175.328 -0.005 0.000 1.075 1082 H CA 1.197 57.243 56.048 -0.004 0.000 1.342 1082 H CB 0.049 29.809 29.762 -0.003 0.000 1.395 1082 H HN 0.127 nan 8.280 nan 0.000 0.530 1083 L N 0.309 121.586 121.223 0.091 0.000 2.072 1083 L HA -0.179 4.161 4.340 0.000 0.000 0.205 1083 L C 2.702 179.590 176.870 0.031 0.000 1.079 1083 L CA 1.059 55.927 54.840 0.047 0.000 0.752 1083 L CB -0.274 41.798 42.059 0.023 0.000 0.906 1083 L HN 0.231 nan 8.230 nan 0.000 0.436 1084 Q N 0.749 120.562 119.800 0.022 0.000 2.061 1084 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 1084 Q C 2.171 178.185 176.000 0.024 0.000 0.984 1084 Q CA 1.841 57.653 55.803 0.015 0.000 0.846 1084 Q CB -0.397 28.344 28.738 0.006 0.000 0.902 1084 Q HN 0.429 nan 8.270 nan 0.000 0.421 1085 L N -0.138 121.109 121.223 0.041 0.000 2.079 1085 L HA -0.189 4.151 4.340 0.000 0.000 0.210 1085 L C 2.441 179.328 176.870 0.028 0.000 1.081 1085 L CA 1.079 55.943 54.840 0.040 0.000 0.752 1085 L CB -0.810 41.288 42.059 0.064 0.000 0.896 1085 L HN 0.374 nan 8.230 nan 0.000 0.433 1086 A N -0.450 122.388 122.820 0.030 0.000 1.873 1086 A HA -0.127 4.193 4.320 0.000 0.000 0.215 1086 A C 2.330 179.917 177.584 0.005 0.000 1.186 1086 A CA 1.677 53.722 52.037 0.014 0.000 0.616 1086 A CB -0.708 18.299 19.000 0.013 0.000 0.823 1086 A HN 0.177 nan 8.150 nan 0.000 0.442 1087 V N 0.637 120.555 119.914 0.006 0.000 2.270 1087 V HA -0.202 3.918 4.120 0.000 0.000 0.245 1087 V C 2.649 178.745 176.094 0.003 0.000 1.043 1087 V CA 1.949 64.250 62.300 0.001 0.000 1.014 1087 V CB -0.768 31.056 31.823 0.002 0.000 0.645 1087 V HN 0.506 nan 8.190 nan 0.000 0.447 1088 R N 0.661 121.165 120.500 0.007 0.000 2.152 1088 R HA -0.064 4.276 4.340 0.000 0.000 0.232 1088 R C 1.628 177.931 176.300 0.006 0.000 1.117 1088 R CA 0.954 57.058 56.100 0.006 0.000 0.981 1088 R CB -0.871 29.433 30.300 0.008 0.000 0.870 1088 R HN 0.518 nan 8.270 nan 0.000 0.451 1089 N N 1.170 119.874 118.700 0.006 0.000 2.412 1089 N HA -0.058 4.682 4.740 0.000 0.000 0.184 1089 N C -0.459 175.052 175.510 0.003 0.000 1.101 1089 N CA 0.391 53.444 53.050 0.005 0.000 0.881 1089 N CB 0.149 38.639 38.487 0.005 0.000 0.969 1089 N HN 0.254 nan 8.380 nan 0.000 0.459 1090 D N 0.177 120.578 120.400 0.002 0.000 2.303 1090 D HA 0.083 4.723 4.640 0.000 0.000 0.236 1090 D C 0.994 177.296 176.300 0.003 0.000 1.068 1090 D CA -0.411 53.589 54.000 0.001 0.000 0.830 1090 D CB 1.703 42.501 40.800 -0.003 0.000 1.109 1090 D HN -0.056 nan 8.370 nan 0.000 0.496 1091 E N 2.633 122.836 120.200 0.005 0.000 2.038 1091 E HA -0.247 4.103 4.350 0.000 0.000 0.195 1091 E C 1.019 177.623 176.600 0.007 0.000 1.000 1091 E CA 1.396 57.799 56.400 0.006 0.000 0.803 1091 E CB 0.275 29.979 29.700 0.007 0.000 0.750 1091 E HN 0.622 nan 8.360 nan 0.000 0.448 1092 E N 0.262 120.467 120.200 0.009 0.000 2.047 1092 E HA -0.189 4.161 4.350 0.000 0.000 0.191 1092 E C 2.414 179.019 176.600 0.009 0.000 0.987 1092 E CA 0.988 57.395 56.400 0.013 0.000 0.799 1092 E CB -0.159 29.553 29.700 0.021 0.000 0.752 1092 E HN 0.355 nan 8.360 nan 0.000 0.449 1093 L N 1.240 122.465 121.223 0.002 0.000 2.083 1093 L HA -0.193 4.147 4.340 0.000 0.000 0.209 1093 L C 2.442 179.312 176.870 -0.000 0.000 1.083 1093 L CA 1.087 55.925 54.840 -0.004 0.000 0.752 1093 L CB -0.445 41.606 42.059 -0.014 0.000 0.899 1093 L HN 0.151 nan 8.230 nan 0.000 0.433 1094 N N 0.462 119.163 118.700 0.002 0.000 2.104 1094 N HA -0.257 4.483 4.740 0.000 0.000 0.190 1094 N C 1.818 177.331 175.510 0.005 0.000 1.024 1094 N CA 1.538 54.590 53.050 0.003 0.000 0.853 1094 N CB -0.010 38.480 38.487 0.004 0.000 1.008 1094 N HN 0.162 nan 8.380 nan 0.000 0.424 1095 K N -0.257 120.146 120.400 0.006 0.000 2.001 1095 K HA -0.117 4.203 4.320 0.000 0.000 0.208 1095 K C 1.974 178.579 176.600 0.008 0.000 1.048 1095 K CA 1.143 57.434 56.287 0.007 0.000 0.932 1095 K CB -0.381 32.124 32.500 0.008 0.000 0.715 1095 K HN 0.226 nan 8.250 nan 0.000 0.437 1096 L N 1.392 122.620 121.223 0.008 0.000 2.081 1096 L HA -0.120 4.220 4.340 0.000 0.000 0.212 1096 L C 1.376 178.250 176.870 0.007 0.000 1.080 1096 L CA 1.699 56.544 54.840 0.009 0.000 0.754 1096 L CB -0.108 41.957 42.059 0.009 0.000 0.893 1096 L HN 0.212 nan 8.230 nan 0.000 0.433 1097 L N -0.716 120.511 121.223 0.005 0.000 2.928 1097 L HA 0.258 4.598 4.340 0.000 0.000 0.246 1097 L C 1.981 178.855 176.870 0.006 0.000 1.239 1097 L CA 0.284 55.127 54.840 0.005 0.000 1.035 1097 L CB -0.637 41.424 42.059 0.003 0.000 1.360 1097 L HN 0.300 nan 8.230 nan 0.000 0.529 1098 G N 0.377 109.181 108.800 0.006 0.000 2.462 1098 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 1098 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 1098 G C 1.379 176.283 174.900 0.006 0.000 1.121 1098 G CA 0.361 45.464 45.100 0.006 0.000 0.758 1098 G HN 0.227 nan 8.290 nan 0.000 0.559 1099 R N -0.680 119.824 120.500 0.007 0.000 2.696 1099 R HA 0.443 4.783 4.340 0.000 0.000 0.355 1099 R C -0.713 175.591 176.300 0.007 0.000 1.138 1099 R CA -0.239 55.865 56.100 0.007 0.000 1.059 1099 R CB 0.648 30.953 30.300 0.008 0.000 1.380 1099 R HN 0.151 nan 8.270 nan 0.000 0.578 1100 V N -0.111 119.807 119.914 0.007 0.000 2.628 1100 V HA 0.469 4.589 4.120 0.000 0.000 0.306 1100 V C 0.003 176.100 176.094 0.005 0.000 1.045 1100 V CA -0.694 61.610 62.300 0.007 0.000 0.905 1100 V CB 2.358 34.186 31.823 0.008 0.000 0.997 1100 V HN 0.105 nan 8.190 nan 0.000 0.436 1101 T N 5.433 119.990 114.554 0.005 0.000 2.758 1101 T HA 0.575 4.925 4.350 0.000 0.000 0.285 1101 T C -0.198 174.503 174.700 0.002 0.000 0.981 1101 T CA -0.095 62.007 62.100 0.003 0.000 0.965 1101 T CB 0.721 69.591 68.868 0.002 0.000 0.927 1101 T HN 0.378 nan 8.240 nan 0.000 0.448 1102 I N 3.317 123.888 120.570 0.000 0.000 2.301 1102 I HA 0.372 4.542 4.170 0.000 0.000 0.292 1102 I C 0.992 177.105 176.117 -0.006 0.000 1.046 1102 I CA -0.778 60.521 61.300 -0.002 0.000 1.282 1102 I CB 0.754 38.754 38.000 -0.002 0.000 1.409 1102 I HN 0.675 nan 8.210 nan 0.000 0.484 1103 A N 6.143 128.959 122.820 -0.006 0.000 2.531 1103 A HA 0.048 4.368 4.320 0.000 0.000 0.236 1103 A C 0.982 178.557 177.584 -0.016 0.000 1.062 1103 A CA 0.109 52.140 52.037 -0.009 0.000 0.760 1103 A CB 0.164 19.159 19.000 -0.008 0.000 0.995 1103 A HN 0.833 nan 8.150 nan 0.000 0.501 1104 Q N -0.123 119.667 119.800 -0.017 0.000 2.468 1104 Q HA -0.218 4.122 4.340 0.000 0.000 0.256 1104 Q C 1.056 177.037 176.000 -0.032 0.000 0.984 1104 Q CA 1.392 57.180 55.803 -0.025 0.000 1.110 1104 Q CB -2.030 26.689 28.738 -0.031 0.000 1.527 1104 Q HN 1.252 nan 8.270 nan 0.000 0.535 1105 G N -0.788 107.999 108.800 -0.023 0.000 2.744 1105 G HA2 0.350 4.310 3.960 0.000 0.000 0.211 1105 G HA3 0.350 4.310 3.960 0.000 0.000 0.211 1105 G C 0.900 175.791 174.900 -0.015 0.000 1.146 1105 G CA 0.992 46.079 45.100 -0.022 0.000 0.787 1105 G HN 0.853 nan 8.290 nan 0.000 0.534 1106 G N -0.811 107.982 108.800 -0.012 0.000 2.641 1106 G HA2 0.075 4.035 3.960 0.000 0.000 0.254 1106 G HA3 0.075 4.035 3.960 0.000 0.000 0.254 1106 G C 0.125 175.024 174.900 -0.002 0.000 1.315 1106 G CA 0.720 45.816 45.100 -0.007 0.000 0.907 1106 G HN 1.529 nan 8.290 nan 0.000 0.572 1107 V N -2.618 117.296 119.914 0.001 0.000 3.126 1107 V HA 0.843 4.963 4.120 0.000 0.000 0.314 1107 V C 0.730 176.828 176.094 0.006 0.000 1.138 1107 V CA -1.300 61.002 62.300 0.004 0.000 1.034 1107 V CB 1.708 33.533 31.823 0.003 0.000 1.075 1107 V HN 1.052 nan 8.190 nan 0.000 0.442 1108 L N 1.718 122.946 121.223 0.007 0.000 2.397 1108 L HA 0.413 4.753 4.340 0.000 0.000 0.271 1108 L C -2.067 174.808 176.870 0.007 0.000 1.148 1108 L CA -1.345 53.500 54.840 0.009 0.000 0.825 1108 L CB 0.453 42.517 42.059 0.008 0.000 1.117 1108 L HN 0.523 nan 8.230 nan 0.000 0.456 1109 P HA 0.093 nan 4.420 nan 0.000 0.263 1109 P C -1.000 176.304 177.300 0.006 0.000 1.195 1109 P CA 0.272 63.376 63.100 0.007 0.000 0.762 1109 P CB 0.361 32.066 31.700 0.008 0.000 0.799 1110 N N 2.936 121.639 118.700 0.005 0.000 2.929 1110 N HA 0.293 5.033 4.740 0.000 0.000 0.245 1110 N C -1.929 173.583 175.510 0.003 0.000 1.081 1110 N CA -0.320 52.733 53.050 0.004 0.000 1.048 1110 N CB 0.734 39.223 38.487 0.004 0.000 1.629 1110 N HN 0.121 nan 8.380 nan 0.000 0.598 1111 I N 2.304 122.876 120.570 0.003 0.000 2.447 1111 I HA 0.305 4.475 4.170 0.000 0.000 0.287 1111 I C -0.146 175.972 176.117 0.002 0.000 1.023 1111 I CA -0.975 60.327 61.300 0.003 0.000 1.083 1111 I CB 1.840 39.841 38.000 0.002 0.000 1.245 1111 I HN 0.297 nan 8.210 nan 0.000 0.434 1112 Q N 3.663 123.464 119.800 0.002 0.000 2.269 1112 Q HA -0.017 4.323 4.340 0.000 0.000 0.300 1112 Q C 1.488 177.489 176.000 0.002 0.000 1.070 1112 Q CA 0.261 56.065 55.803 0.002 0.000 0.957 1112 Q CB 0.722 29.461 28.738 0.002 0.000 1.131 1112 Q HN 0.917 nan 8.270 nan 0.000 0.377 1113 S N 1.543 117.245 115.700 0.002 0.000 2.392 1113 S HA -0.198 4.272 4.470 0.000 0.000 0.232 1113 S C 1.633 176.234 174.600 0.001 0.000 1.041 1113 S CA 1.425 59.626 58.200 0.002 0.000 1.026 1113 S CB -0.388 62.812 63.200 0.002 0.000 0.845 1113 S HN 0.487 nan 8.310 nan 0.000 0.465 1114 V N 1.129 121.044 119.914 0.001 0.000 3.026 1114 V HA 0.110 4.230 4.120 0.000 0.000 0.265 1114 V C 1.712 177.807 176.094 0.001 0.000 1.121 1114 V CA 1.337 63.638 62.300 0.001 0.000 1.142 1114 V CB -0.609 31.215 31.823 0.001 0.000 0.730 1114 V HN 0.634 nan 8.190 nan 0.000 0.503 1115 L N -0.549 120.675 121.223 0.001 0.000 2.607 1115 L HA 0.264 4.604 4.340 0.000 0.000 0.228 1115 L C 0.713 177.583 176.870 0.001 0.000 1.123 1115 L CA -0.085 54.755 54.840 0.001 0.000 0.890 1115 L CB -0.073 41.986 42.059 0.001 0.000 1.103 1115 L HN 0.186 nan 8.230 nan 0.000 0.468 1116 L N 1.893 123.117 121.223 0.001 0.000 2.439 1116 L HA 0.209 4.549 4.340 0.000 0.000 0.269 1116 L C -1.580 175.291 176.870 0.001 0.000 1.179 1116 L CA -1.750 53.091 54.840 0.001 0.000 0.828 1116 L CB 0.115 42.175 42.059 0.001 0.000 1.106 1116 L HN -0.075 nan 8.230 nan 0.000 0.467 1117 P HA 0.014 nan 4.420 nan 0.000 0.264 1117 P C -1.154 176.146 177.300 0.001 0.000 1.193 1117 P CA -0.205 62.895 63.100 0.001 0.000 0.763 1117 P CB 0.307 32.008 31.700 0.001 0.000 0.810 1118 K N 3.766 124.166 120.400 0.001 0.000 2.315 1118 K HA 0.051 4.371 4.320 0.000 0.000 0.281 1118 K C 0.858 177.459 176.600 0.001 0.000 1.086 1118 K CA 0.048 56.336 56.287 0.001 0.000 1.042 1118 K CB 0.094 32.595 32.500 0.001 0.000 0.949 1118 K HN 0.351 nan 8.250 nan 0.000 0.450 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