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 1p3o_1_G DATA FIRST_RESID 1014 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 1014 A HA 0.000 nan 4.320 nan 0.000 0.244 1014 A C 0.000 177.588 177.584 0.007 0.000 1.274 1014 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1014 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1015 K N 1.283 121.688 120.400 0.009 0.000 2.274 1015 K HA 0.633 4.953 4.320 0.000 0.000 0.262 1015 K C 0.286 176.895 176.600 0.015 0.000 0.961 1015 K CA 0.408 56.702 56.287 0.012 0.000 0.833 1015 K CB 1.126 33.633 32.500 0.012 0.000 1.102 1015 K HN 1.049 nan 8.250 nan 0.000 0.436 1016 T N 1.080 115.644 114.554 0.017 0.000 2.932 1016 T HA 0.126 4.476 4.350 0.000 0.000 0.312 1016 T C 1.126 175.843 174.700 0.029 0.000 1.071 1016 T CA -0.148 61.965 62.100 0.022 0.000 1.128 1016 T CB 0.766 69.648 68.868 0.023 0.000 0.984 1016 T HN 0.642 nan 8.240 nan 0.000 0.549 1017 R N 1.435 121.957 120.500 0.036 0.000 2.105 1017 R HA -0.089 4.251 4.340 0.000 0.000 0.239 1017 R C 2.885 179.214 176.300 0.048 0.000 1.135 1017 R CA 1.577 57.704 56.100 0.045 0.000 0.967 1017 R CB -0.648 29.689 30.300 0.062 0.000 0.861 1017 R HN 0.724 nan 8.270 nan 0.000 0.442 1018 S N 0.497 116.229 115.700 0.052 0.000 2.383 1018 S HA -0.135 4.335 4.470 0.000 0.000 0.229 1018 S C 2.001 176.629 174.600 0.046 0.000 1.030 1018 S CA 1.540 59.776 58.200 0.059 0.000 1.002 1018 S CB -0.095 63.145 63.200 0.066 0.000 0.829 1018 S HN 0.294 nan 8.310 nan 0.000 0.467 1019 S N 1.178 116.899 115.700 0.036 0.000 2.371 1019 S HA 0.009 4.479 4.470 0.000 0.000 0.224 1019 S C 1.955 176.570 174.600 0.024 0.000 1.029 1019 S CA 0.721 58.938 58.200 0.028 0.000 0.978 1019 S CB -0.126 63.088 63.200 0.023 0.000 0.833 1019 S HN 0.455 nan 8.310 nan 0.000 0.466 1020 R N 1.361 121.875 120.500 0.024 0.000 2.073 1020 R HA 0.038 4.378 4.340 0.000 0.000 0.234 1020 R C 2.446 178.757 176.300 0.018 0.000 1.134 1020 R CA 1.312 57.424 56.100 0.020 0.000 0.952 1020 R CB -0.470 29.843 30.300 0.023 0.000 0.850 1020 R HN 0.380 nan 8.270 nan 0.000 0.433 1021 A N 0.385 123.219 122.820 0.023 0.000 2.119 1021 A HA 0.102 4.422 4.320 0.000 0.000 0.217 1021 A C 1.373 178.963 177.584 0.009 0.000 1.153 1021 A CA 0.927 52.974 52.037 0.016 0.000 0.692 1021 A CB -0.364 18.652 19.000 0.027 0.000 0.799 1021 A HN 0.496 nan 8.150 nan 0.000 0.458 1022 G N -1.034 107.776 108.800 0.017 0.000 2.256 1022 G HA2 -0.187 3.773 3.960 0.000 0.000 0.272 1022 G HA3 -0.187 3.773 3.960 0.000 0.000 0.272 1022 G C -0.184 174.729 174.900 0.022 0.000 1.076 1022 G CA 0.499 45.609 45.100 0.015 0.000 0.882 1022 G HN 0.531 nan 8.290 nan 0.000 0.497 1023 L N -1.320 119.928 121.223 0.042 0.000 2.323 1023 L HA 0.534 4.874 4.340 0.000 0.000 0.265 1023 L C 1.237 178.169 176.870 0.104 0.000 1.012 1023 L CA -1.324 53.555 54.840 0.066 0.000 0.820 1023 L CB 1.439 43.546 42.059 0.079 0.000 1.334 1023 L HN -0.030 nan 8.230 nan 0.000 0.427 1024 Q N 0.354 120.249 119.800 0.158 0.000 2.204 1024 Q HA 0.172 4.512 4.340 0.000 0.000 0.198 1024 Q C 0.002 176.161 176.000 0.265 0.000 0.946 1024 Q CA 0.733 56.653 55.803 0.194 0.000 0.859 1024 Q CB 0.191 29.065 28.738 0.226 0.000 0.946 1024 Q HN 0.341 nan 8.270 nan 0.000 0.474 1025 F N 3.115 123.076 119.950 0.017 0.000 2.506 1025 F HA 0.097 4.624 4.527 0.000 0.000 0.351 1025 F C -1.567 174.248 175.800 0.024 0.000 1.136 1025 F CA -2.489 55.523 58.000 0.021 0.000 1.298 1025 F CB 0.073 39.088 39.000 0.023 0.000 1.145 1025 F HN -0.059 nan 8.300 nan 0.000 0.593 1026 P HA 0.057 nan 4.420 nan 0.000 0.268 1026 P C 0.682 178.030 177.300 0.081 0.000 1.485 1026 P CA 0.185 63.307 63.100 0.036 0.000 1.102 1026 P CB 0.518 32.199 31.700 -0.032 0.000 1.501 1027 V N 4.055 124.030 119.914 0.101 0.000 2.332 1027 V HA -0.223 3.897 4.120 0.000 0.000 0.248 1027 V C 2.802 178.968 176.094 0.121 0.000 1.055 1027 V CA 2.705 65.073 62.300 0.112 0.000 1.038 1027 V CB -1.624 30.260 31.823 0.102 0.000 0.651 1027 V HN 0.523 nan 8.190 nan 0.000 0.450 1028 G N -0.330 108.524 108.800 0.091 0.000 2.440 1028 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 1028 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 1028 G C 1.721 176.673 174.900 0.087 0.000 1.154 1028 G CA 1.077 46.225 45.100 0.080 0.000 0.767 1028 G HN 0.473 nan 8.290 nan 0.000 0.552 1029 R N -0.176 120.363 120.500 0.065 0.000 2.066 1029 R HA -0.008 4.332 4.340 0.000 0.000 0.232 1029 R C 2.636 178.989 176.300 0.089 0.000 1.131 1029 R CA 1.393 57.527 56.100 0.057 0.000 0.955 1029 R CB -0.440 29.873 30.300 0.021 0.000 0.851 1029 R HN 0.224 nan 8.270 nan 0.000 0.432 1030 V N 0.913 120.887 119.914 0.100 0.000 2.332 1030 V HA -0.287 3.833 4.120 0.000 0.000 0.248 1030 V C 2.460 178.633 176.094 0.133 0.000 1.055 1030 V CA 2.165 64.528 62.300 0.105 0.000 1.038 1030 V CB -0.852 31.034 31.823 0.106 0.000 0.651 1030 V HN 0.508 nan 8.190 nan 0.000 0.450 1031 H N 0.518 119.619 119.070 0.051 0.000 2.319 1031 H HA -0.156 4.400 4.556 0.000 0.000 0.299 1031 H C 2.522 177.882 175.328 0.054 0.000 1.092 1031 H CA 2.367 58.444 56.048 0.049 0.000 1.302 1031 H CB -0.130 29.657 29.762 0.042 0.000 1.373 1031 H HN 0.280 nan 8.280 nan 0.000 0.497 1032 R N 0.148 120.785 120.500 0.228 0.000 2.080 1032 R HA -0.114 4.226 4.340 0.000 0.000 0.236 1032 R C 2.749 179.137 176.300 0.147 0.000 1.137 1032 R CA 1.605 57.786 56.100 0.135 0.000 0.943 1032 R CB -0.335 30.005 30.300 0.067 0.000 0.846 1032 R HN 0.304 nan 8.270 nan 0.000 0.431 1033 L N 0.802 122.106 121.223 0.136 0.000 2.187 1033 L HA -0.210 4.130 4.340 0.000 0.000 0.213 1033 L C 2.417 179.423 176.870 0.226 0.000 1.100 1033 L CA 0.952 55.881 54.840 0.148 0.000 0.765 1033 L CB -0.315 41.817 42.059 0.121 0.000 0.904 1033 L HN 0.307 nan 8.230 nan 0.000 0.437 1034 L N -0.842 120.503 121.223 0.203 0.000 2.072 1034 L HA -0.157 4.183 4.340 0.000 0.000 0.205 1034 L C 2.857 179.913 176.870 0.310 0.000 1.079 1034 L CA 1.139 56.129 54.840 0.249 0.000 0.752 1034 L CB -0.337 41.766 42.059 0.073 0.000 0.906 1034 L HN 0.203 nan 8.230 nan 0.000 0.436 1035 R N 0.385 121.019 120.500 0.222 0.000 2.070 1035 R HA -0.151 4.189 4.340 0.000 0.000 0.233 1035 R C 2.099 178.457 176.300 0.096 0.000 1.137 1035 R CA 1.307 57.504 56.100 0.161 0.000 0.945 1035 R CB -0.273 30.117 30.300 0.150 0.000 0.845 1035 R HN 0.262 nan 8.270 nan 0.000 0.430 1036 K N 0.073 120.525 120.400 0.085 0.000 2.515 1036 K HA -0.029 4.291 4.320 0.000 0.000 0.196 1036 K C 1.692 178.277 176.600 -0.026 0.000 1.038 1036 K CA 0.841 57.146 56.287 0.030 0.000 0.967 1036 K CB 0.111 32.633 32.500 0.037 0.000 0.780 1036 K HN 0.308 nan 8.250 nan 0.000 0.483 1037 G N 0.807 109.586 108.800 -0.036 0.000 2.880 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 -0.283 174.191 174.900 -0.709 0.000 1.157 1037 G CA -0.341 44.532 45.100 -0.379 0.000 0.779 1037 G HN 0.406 nan 8.290 nan 0.000 0.539 1038 N N -1.121 117.377 118.700 -0.336 0.000 2.681 1038 N HA -0.202 4.538 4.740 0.000 0.000 0.259 1038 N C -0.101 175.210 175.510 -0.331 0.000 1.066 1038 N CA 0.230 53.131 53.050 -0.248 0.000 0.717 1038 N CB -0.957 37.404 38.487 -0.209 0.000 0.885 1038 N HN 0.533 nan 8.380 nan 0.000 0.547 1039 Y N -0.732 119.572 120.300 0.008 0.000 2.462 1039 Y HA 0.538 5.088 4.550 -0.000 0.000 0.253 1039 Y C 1.126 177.025 175.900 -0.002 0.000 1.095 1039 Y CA 0.422 58.523 58.100 0.002 0.000 1.283 1039 Y CB 0.917 39.376 38.460 -0.001 0.000 1.138 1039 Y HN 0.449 nan 8.280 nan 0.000 0.522 1040 A N -0.664 122.230 122.820 0.123 0.000 2.549 1040 A HA 0.320 4.640 4.320 0.000 0.000 0.291 1040 A C 0.111 177.726 177.584 0.052 0.000 1.034 1040 A CA -0.644 51.436 52.037 0.072 0.000 0.655 1040 A CB 0.508 19.550 19.000 0.070 0.000 1.299 1040 A HN -0.065 nan 8.150 nan 0.000 0.427 1041 E N 0.338 120.559 120.200 0.035 0.000 2.051 1041 E HA -0.100 4.250 4.350 0.000 0.000 0.192 1041 E C 0.435 177.059 176.600 0.040 0.000 0.991 1041 E CA 1.230 57.648 56.400 0.030 0.000 0.799 1041 E CB 0.031 29.744 29.700 0.021 0.000 0.748 1041 E HN 0.524 nan 8.360 nan 0.000 0.449 1042 R N -0.412 120.113 120.500 0.041 0.000 2.854 1042 R HA 0.582 4.922 4.340 0.000 0.000 0.271 1042 R C -0.885 175.444 176.300 0.047 0.000 0.996 1042 R CA -0.680 55.449 56.100 0.048 0.000 0.961 1042 R CB 2.437 32.759 30.300 0.036 0.000 1.182 1042 R HN -0.194 nan 8.270 nan 0.000 0.479 1043 V N 1.296 121.245 119.914 0.058 0.000 2.488 1043 V HA 0.311 4.431 4.120 0.000 0.000 0.293 1043 V C 0.505 176.591 176.094 -0.014 0.000 1.027 1043 V CA -0.917 61.387 62.300 0.007 0.000 0.862 1043 V CB 1.604 33.418 31.823 -0.015 0.000 1.008 1043 V HN 0.998 nan 8.190 nan 0.000 0.428 1044 G N 2.930 111.708 108.800 -0.036 0.000 2.771 1044 G HA2 0.331 4.292 3.960 0.000 0.000 0.242 1044 G HA3 0.331 4.292 3.960 0.000 0.000 0.242 1044 G C 1.105 175.978 174.900 -0.045 0.000 1.233 1044 G CA 0.312 45.399 45.100 -0.021 0.000 0.858 1044 G HN 1.079 nan 8.290 nan 0.000 0.591 1045 A N 0.164 122.994 122.820 0.017 0.000 2.016 1045 A HA 0.199 4.519 4.320 0.000 0.000 0.217 1045 A C 2.456 180.050 177.584 0.016 0.000 1.162 1045 A CA 1.898 53.966 52.037 0.051 0.000 0.662 1045 A CB -0.386 18.664 19.000 0.083 0.000 0.812 1045 A HN 1.006 nan 8.150 nan 0.000 0.450 1046 G N -0.877 107.929 108.800 0.009 0.000 2.603 1046 G HA2 0.212 4.172 3.960 0.000 0.000 0.214 1046 G HA3 0.212 4.172 3.960 0.000 0.000 0.214 1046 G C 1.614 176.532 174.900 0.031 0.000 1.140 1046 G CA 1.015 46.137 45.100 0.036 0.000 0.800 1046 G HN 0.646 nan 8.290 nan 0.000 0.533 1047 A N 2.216 125.010 122.820 -0.043 0.000 1.884 1047 A HA -0.069 4.251 4.320 0.000 0.000 0.219 1047 A C 0.967 178.522 177.584 -0.048 0.000 1.197 1047 A CA 2.159 54.151 52.037 -0.075 0.000 0.637 1047 A CB -1.260 17.658 19.000 -0.136 0.000 0.827 1047 A HN 0.405 nan 8.150 nan 0.000 0.450 1048 P HA -0.046 nan 4.420 nan 0.000 0.221 1048 P C 1.577 178.905 177.300 0.047 0.000 1.150 1048 P CA 1.199 64.270 63.100 -0.048 0.000 0.800 1048 P CB -0.137 31.499 31.700 -0.107 0.000 0.787 1049 V N -0.552 119.398 119.914 0.059 0.000 2.244 1049 V HA -0.241 3.879 4.120 0.000 0.000 0.244 1049 V C 2.606 178.761 176.094 0.102 0.000 1.042 1049 V CA 1.700 64.048 62.300 0.080 0.000 1.006 1049 V CB -1.452 30.413 31.823 0.069 0.000 0.641 1049 V HN -0.019 nan 8.190 nan 0.000 0.446 1050 Y N -0.167 120.122 120.300 -0.018 0.000 2.128 1050 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 1050 Y C 2.387 178.273 175.900 -0.023 0.000 1.154 1050 Y CA 1.946 60.030 58.100 -0.025 0.000 1.149 1050 Y CB -0.082 38.357 38.460 -0.036 0.000 0.976 1050 Y HN 0.216 nan 8.280 nan 0.000 0.505 1051 L N 0.566 121.933 121.223 0.240 0.000 1.989 1051 L HA -0.192 4.148 4.340 0.000 0.000 0.211 1051 L C 2.480 179.419 176.870 0.115 0.000 1.071 1051 L CA 2.237 57.162 54.840 0.143 0.000 0.749 1051 L CB -1.461 40.626 42.059 0.047 0.000 0.890 1051 L HN 0.265 nan 8.230 nan 0.000 0.431 1052 A N -0.622 122.266 122.820 0.113 0.000 1.940 1052 A HA -0.150 4.170 4.320 0.000 0.000 0.219 1052 A C 2.434 180.046 177.584 0.047 0.000 1.176 1052 A CA 2.005 54.127 52.037 0.141 0.000 0.631 1052 A CB -1.178 17.921 19.000 0.165 0.000 0.814 1052 A HN 0.608 nan 8.150 nan 0.000 0.446 1053 A N -0.781 122.044 122.820 0.008 0.000 1.933 1053 A HA 0.033 4.353 4.320 0.000 0.000 0.218 1053 A C 2.163 179.698 177.584 -0.081 0.000 1.175 1053 A CA 1.708 53.701 52.037 -0.072 0.000 0.628 1053 A CB -0.711 18.207 19.000 -0.137 0.000 0.814 1053 A HN 0.397 nan 8.150 nan 0.000 0.444 1054 V N -0.105 119.798 119.914 -0.017 0.000 2.548 1054 V HA -0.147 3.973 4.120 0.000 0.000 0.249 1054 V C 2.374 178.469 176.094 0.002 0.000 1.055 1054 V CA 1.479 63.804 62.300 0.042 0.000 1.065 1054 V CB -0.519 31.374 31.823 0.117 0.000 0.681 1054 V HN 0.556 nan 8.190 nan 0.000 0.462 1055 L N -0.384 120.794 121.223 -0.075 0.000 2.240 1055 L HA -0.077 4.263 4.340 0.000 0.000 0.211 1055 L C 2.462 178.971 176.870 -0.601 0.000 1.106 1055 L CA 1.259 56.008 54.840 -0.151 0.000 0.793 1055 L CB -0.332 41.771 42.059 0.073 0.000 0.927 1055 L HN 0.399 nan 8.230 nan 0.000 0.446 1056 E N -0.082 119.604 120.200 -0.857 0.000 2.028 1056 E HA -0.258 4.092 4.350 0.000 0.000 0.190 1056 E C 2.182 178.498 176.600 -0.472 0.000 0.984 1056 E CA 1.034 56.745 56.400 -1.147 0.000 0.800 1056 E CB -0.129 29.133 29.700 -0.731 0.000 0.758 1056 E HN 0.380 nan 8.360 nan 0.000 0.448 1057 Y N 1.467 121.570 120.300 -0.328 0.000 2.114 1057 Y HA -0.251 4.300 4.550 0.000 0.000 0.282 1057 Y C 1.885 177.697 175.900 -0.148 0.000 1.165 1057 Y CA 1.750 59.734 58.100 -0.192 0.000 1.148 1057 Y CB -0.410 37.962 38.460 -0.147 0.000 0.972 1057 Y HN 0.041 nan 8.280 nan 0.000 0.504 1058 L N -0.877 120.076 121.223 -0.450 0.000 2.056 1058 L HA -0.229 4.111 4.340 0.000 0.000 0.207 1058 L C 2.394 179.070 176.870 -0.323 0.000 1.078 1058 L CA 1.844 56.421 54.840 -0.437 0.000 0.749 1058 L CB -0.925 41.035 42.059 -0.165 0.000 0.901 1058 L HN 0.203 nan 8.230 nan 0.000 0.433 1059 T N -0.120 114.284 114.554 -0.250 0.000 2.759 1059 T HA -0.208 4.142 4.350 0.000 0.000 0.269 1059 T C 1.952 176.566 174.700 -0.142 0.000 1.042 1059 T CA 1.390 63.411 62.100 -0.131 0.000 1.140 1059 T CB -0.209 68.623 68.868 -0.060 0.000 0.864 1059 T HN 0.466 nan 8.240 nan 0.000 0.455 1060 A N 1.075 123.764 122.820 -0.218 0.000 1.930 1060 A HA -0.069 4.251 4.320 0.000 0.000 0.217 1060 A C 2.197 179.670 177.584 -0.185 0.000 1.175 1060 A CA 1.774 53.712 52.037 -0.163 0.000 0.627 1060 A CB -0.497 18.416 19.000 -0.145 0.000 0.815 1060 A HN 0.430 nan 8.150 nan 0.000 0.443 1061 E N 0.375 120.384 120.200 -0.319 0.000 2.031 1061 E HA -0.129 4.221 4.350 0.000 0.000 0.193 1061 E C 1.760 178.272 176.600 -0.147 0.000 0.994 1061 E CA 1.497 57.736 56.400 -0.268 0.000 0.800 1061 E CB -0.341 29.112 29.700 -0.411 0.000 0.752 1061 E HN 0.618 nan 8.360 nan 0.000 0.447 1062 I N 0.127 120.618 120.570 -0.130 0.000 2.226 1062 I HA -0.264 3.906 4.170 0.000 0.000 0.245 1062 I C 2.266 178.358 176.117 -0.040 0.000 1.100 1062 I CA 0.862 62.121 61.300 -0.067 0.000 1.374 1062 I CB -0.246 37.725 38.000 -0.048 0.000 1.057 1062 I HN 0.162 nan 8.210 nan 0.000 0.413 1063 L N 0.344 121.543 121.223 -0.039 0.000 2.046 1063 L HA -0.222 4.118 4.340 0.000 0.000 0.208 1063 L C 2.612 179.469 176.870 -0.022 0.000 1.077 1063 L CA 1.286 56.116 54.840 -0.016 0.000 0.747 1063 L CB -0.626 41.430 42.059 -0.005 0.000 0.896 1063 L HN 0.250 nan 8.230 nan 0.000 0.432 1064 E N 1.072 121.249 120.200 -0.039 0.000 2.049 1064 E HA -0.241 4.109 4.350 0.000 0.000 0.198 1064 E C 2.092 178.674 176.600 -0.030 0.000 1.007 1064 E CA 1.782 58.162 56.400 -0.034 0.000 0.809 1064 E CB -0.380 29.294 29.700 -0.043 0.000 0.749 1064 E HN 0.394 nan 8.360 nan 0.000 0.450 1065 L N -0.147 121.057 121.223 -0.032 0.000 2.044 1065 L HA -0.028 4.312 4.340 0.000 0.000 0.205 1065 L C 2.633 179.493 176.870 -0.018 0.000 1.075 1065 L CA 1.016 55.842 54.840 -0.024 0.000 0.747 1065 L CB -0.683 41.363 42.059 -0.022 0.000 0.903 1065 L HN 0.261 nan 8.230 nan 0.000 0.435 1066 A N 0.484 123.301 122.820 -0.006 0.000 1.948 1066 A HA -0.174 4.146 4.320 0.000 0.000 0.220 1066 A C 2.374 179.947 177.584 -0.017 0.000 1.177 1066 A CA 1.908 53.956 52.037 0.019 0.000 0.636 1066 A CB -1.334 17.691 19.000 0.040 0.000 0.815 1066 A HN 0.464 nan 8.150 nan 0.000 0.449 1067 G N 0.217 109.000 108.800 -0.028 0.000 2.480 1067 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 1067 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 1067 G C 1.351 176.203 174.900 -0.080 0.000 1.200 1067 G CA 1.027 46.097 45.100 -0.050 0.000 0.782 1067 G HN 0.553 nan 8.290 nan 0.000 0.554 1068 N N 1.495 120.161 118.700 -0.057 0.000 2.192 1068 N HA -0.137 4.603 4.740 0.000 0.000 0.188 1068 N C 2.369 177.829 175.510 -0.084 0.000 1.013 1068 N CA 1.343 54.358 53.050 -0.058 0.000 0.863 1068 N CB -0.557 37.908 38.487 -0.037 0.000 0.990 1068 N HN 0.351 nan 8.380 nan 0.000 0.430 1069 A N 0.823 123.587 122.820 -0.093 0.000 1.933 1069 A HA 0.039 4.359 4.320 0.000 0.000 0.218 1069 A C 2.382 179.793 177.584 -0.287 0.000 1.175 1069 A CA 1.889 53.858 52.037 -0.114 0.000 0.628 1069 A CB -0.694 18.285 19.000 -0.035 0.000 0.814 1069 A HN 0.338 nan 8.150 nan 0.000 0.444 1070 A N -0.484 122.068 122.820 -0.446 0.000 1.897 1070 A HA -0.092 4.228 4.320 0.000 0.000 0.215 1070 A C 2.263 179.681 177.584 -0.277 0.000 1.181 1070 A CA 1.469 53.120 52.037 -0.644 0.000 0.620 1070 A CB -0.495 18.201 19.000 -0.507 0.000 0.821 1070 A HN 0.517 nan 8.150 nan 0.000 0.443 1071 R N -0.094 120.306 120.500 -0.167 0.000 2.081 1071 R HA -0.171 4.169 4.340 0.000 0.000 0.235 1071 R C 1.020 177.273 176.300 -0.077 0.000 1.131 1071 R CA 1.850 57.893 56.100 -0.094 0.000 0.960 1071 R CB -0.426 29.835 30.300 -0.065 0.000 0.856 1071 R HN 0.424 nan 8.270 nan 0.000 0.436 1072 D N 0.322 120.672 120.400 -0.083 0.000 2.263 1072 D HA -0.110 4.530 4.640 0.000 0.000 0.208 1072 D C 0.614 176.889 176.300 -0.042 0.000 0.971 1072 D CA 0.887 54.856 54.000 -0.052 0.000 0.867 1072 D CB -0.144 40.631 40.800 -0.043 0.000 0.929 1072 D HN 0.299 nan 8.370 nan 0.000 0.492 1073 N N 0.686 119.348 118.700 -0.063 0.000 2.238 1073 N HA -0.010 4.730 4.740 0.000 0.000 0.222 1073 N C -0.123 175.379 175.510 -0.013 0.000 1.133 1073 N CA -0.041 52.997 53.050 -0.019 0.000 0.854 1073 N CB 0.768 39.269 38.487 0.024 0.000 1.041 1073 N HN -0.083 nan 8.380 nan 0.000 0.510 1074 K N 0.292 120.673 120.400 -0.031 0.000 3.069 1074 K HA -0.179 4.141 4.320 0.000 0.000 0.267 1074 K C -0.441 176.152 176.600 -0.012 0.000 1.082 1074 K CA 0.906 57.181 56.287 -0.019 0.000 0.782 1074 K CB -1.799 30.698 32.500 -0.005 0.000 1.230 1074 K HN 0.431 nan 8.250 nan 0.000 0.488 1075 K N -0.486 119.895 120.400 -0.032 0.000 2.259 1075 K HA 0.345 4.665 4.320 0.000 0.000 0.249 1075 K C 1.368 177.951 176.600 -0.027 0.000 0.942 1075 K CA -0.002 56.284 56.287 -0.001 0.000 0.816 1075 K CB 1.370 33.913 32.500 0.072 0.000 1.155 1075 K HN 0.147 nan 8.250 nan 0.000 0.428 1076 T N -1.727 112.829 114.554 0.003 0.000 3.037 1076 T HA 0.041 4.391 4.350 0.000 0.000 0.252 1076 T C 0.761 175.470 174.700 0.015 0.000 1.073 1076 T CA 0.077 62.176 62.100 -0.003 0.000 1.091 1076 T CB 0.168 69.038 68.868 0.003 0.000 0.935 1076 T HN 0.410 nan 8.240 nan 0.000 0.488 1077 R N 1.326 121.856 120.500 0.049 0.000 2.207 1077 R HA 0.500 4.840 4.340 0.000 0.000 0.334 1077 R C -0.691 175.700 176.300 0.152 0.000 1.013 1077 R CA -0.717 55.426 56.100 0.072 0.000 0.858 1077 R CB 0.303 30.638 30.300 0.059 0.000 1.094 1077 R HN 0.325 nan 8.270 nan 0.000 0.457 1078 I N 7.261 127.919 120.570 0.147 0.000 2.598 1078 I HA 0.049 4.219 4.170 0.000 0.000 0.284 1078 I C 0.705 176.933 176.117 0.185 0.000 1.140 1078 I CA 0.206 61.668 61.300 0.270 0.000 1.420 1078 I CB 0.427 38.508 38.000 0.136 0.000 1.387 1078 I HN 0.584 nan 8.210 nan 0.000 0.553 1079 I N 4.323 124.968 120.570 0.125 0.000 3.170 1079 I HA 0.496 4.666 4.170 0.000 0.000 0.312 1079 I C -2.271 173.762 176.117 -0.139 0.000 1.085 1079 I CA -2.386 58.844 61.300 -0.115 0.000 0.999 1079 I CB 1.042 38.888 38.000 -0.256 0.000 1.233 1079 I HN 0.199 nan 8.210 nan 0.000 0.467 1080 P HA -0.197 nan 4.420 nan 0.000 0.215 1080 P C 1.454 178.701 177.300 -0.088 0.000 1.157 1080 P CA 1.494 64.551 63.100 -0.071 0.000 0.874 1080 P CB -0.030 31.636 31.700 -0.058 0.000 0.790 1081 R N -0.226 120.171 120.500 -0.171 0.000 2.113 1081 R HA -0.207 4.133 4.340 0.000 0.000 0.244 1081 R C 2.105 178.377 176.300 -0.047 0.000 1.142 1081 R CA 2.001 58.018 56.100 -0.138 0.000 0.953 1081 R CB -1.767 28.408 30.300 -0.208 0.000 0.860 1081 R HN 0.389 nan 8.270 nan 0.000 0.438 1082 H N -0.866 118.203 119.070 -0.002 0.000 2.489 1082 H HA -0.034 4.522 4.556 0.000 0.000 0.293 1082 H C 1.806 177.131 175.328 -0.005 0.000 1.066 1082 H CA 1.119 57.165 56.048 -0.003 0.000 1.305 1082 H CB 0.057 29.817 29.762 -0.003 0.000 1.386 1082 H HN 0.167 nan 8.280 nan 0.000 0.551 1083 L N -0.067 121.208 121.223 0.087 0.000 2.127 1083 L HA -0.110 4.230 4.340 0.000 0.000 0.203 1083 L C 2.646 179.534 176.870 0.031 0.000 1.080 1083 L CA 0.648 55.517 54.840 0.049 0.000 0.768 1083 L CB -0.165 41.911 42.059 0.028 0.000 0.924 1083 L HN 0.186 nan 8.230 nan 0.000 0.444 1084 Q N 0.983 120.795 119.800 0.020 0.000 2.002 1084 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 1084 Q C 2.149 178.162 176.000 0.022 0.000 0.988 1084 Q CA 1.934 57.745 55.803 0.013 0.000 0.843 1084 Q CB -0.469 28.271 28.738 0.003 0.000 0.908 1084 Q HN 0.418 nan 8.270 nan 0.000 0.420 1085 L N -0.022 121.222 121.223 0.036 0.000 2.187 1085 L HA -0.168 4.172 4.340 0.000 0.000 0.213 1085 L C 2.393 179.281 176.870 0.030 0.000 1.100 1085 L CA 0.977 55.840 54.840 0.038 0.000 0.765 1085 L CB -0.729 41.367 42.059 0.061 0.000 0.904 1085 L HN 0.364 nan 8.230 nan 0.000 0.437 1086 A N -0.584 122.256 122.820 0.033 0.000 1.897 1086 A HA -0.073 4.247 4.320 0.000 0.000 0.215 1086 A C 2.331 179.919 177.584 0.007 0.000 1.181 1086 A CA 1.240 53.287 52.037 0.017 0.000 0.620 1086 A CB -0.544 18.466 19.000 0.018 0.000 0.821 1086 A HN 0.144 nan 8.150 nan 0.000 0.443 1087 V N 0.885 120.804 119.914 0.008 0.000 2.255 1087 V HA -0.190 3.930 4.120 0.000 0.000 0.243 1087 V C 2.515 178.611 176.094 0.004 0.000 1.038 1087 V CA 1.922 64.223 62.300 0.002 0.000 1.008 1087 V CB -0.730 31.095 31.823 0.003 0.000 0.645 1087 V HN 0.534 nan 8.190 nan 0.000 0.449 1088 R N 0.647 121.151 120.500 0.006 0.000 2.285 1088 R HA -0.021 4.319 4.340 0.000 0.000 0.213 1088 R C 1.102 177.406 176.300 0.006 0.000 1.068 1088 R CA 0.648 56.752 56.100 0.006 0.000 1.004 1088 R CB -0.645 29.659 30.300 0.007 0.000 0.873 1088 R HN 0.472 nan 8.270 nan 0.000 0.467 1089 N N 1.337 120.041 118.700 0.007 0.000 2.268 1089 N HA -0.018 4.722 4.740 0.000 0.000 0.204 1089 N C -0.897 174.615 175.510 0.003 0.000 1.124 1089 N CA 0.261 53.314 53.050 0.006 0.000 0.838 1089 N CB 0.378 38.869 38.487 0.007 0.000 0.994 1089 N HN 0.213 nan 8.380 nan 0.000 0.489 1090 D N 0.024 120.426 120.400 0.003 0.000 2.542 1090 D HA 0.087 4.727 4.640 0.000 0.000 0.252 1090 D C 0.976 177.278 176.300 0.003 0.000 1.222 1090 D CA -0.470 53.531 54.000 0.002 0.000 0.895 1090 D CB 1.499 42.297 40.800 -0.002 0.000 1.207 1090 D HN -0.065 nan 8.370 nan 0.000 0.558 1091 E N 2.644 122.847 120.200 0.005 0.000 2.068 1091 E HA -0.328 4.022 4.350 0.000 0.000 0.207 1091 E C 0.930 177.534 176.600 0.007 0.000 1.032 1091 E CA 1.819 58.223 56.400 0.006 0.000 0.839 1091 E CB 0.280 29.984 29.700 0.007 0.000 0.758 1091 E HN 0.665 nan 8.360 nan 0.000 0.457 1092 E N 0.184 120.390 120.200 0.009 0.000 2.031 1092 E HA -0.184 4.167 4.350 0.000 0.000 0.193 1092 E C 2.430 179.035 176.600 0.009 0.000 0.994 1092 E CA 1.154 57.561 56.400 0.013 0.000 0.800 1092 E CB -0.181 29.531 29.700 0.020 0.000 0.752 1092 E HN 0.340 nan 8.360 nan 0.000 0.447 1093 L N 1.244 122.468 121.223 0.003 0.000 2.079 1093 L HA -0.218 4.122 4.340 0.000 0.000 0.210 1093 L C 2.426 179.296 176.870 0.001 0.000 1.081 1093 L CA 1.065 55.903 54.840 -0.003 0.000 0.752 1093 L CB -0.475 41.575 42.059 -0.013 0.000 0.896 1093 L HN 0.186 nan 8.230 nan 0.000 0.433 1094 N N 0.555 119.256 118.700 0.003 0.000 2.069 1094 N HA -0.254 4.486 4.740 0.000 0.000 0.191 1094 N C 1.829 177.343 175.510 0.005 0.000 1.031 1094 N CA 1.578 54.631 53.050 0.004 0.000 0.852 1094 N CB -0.027 38.463 38.487 0.004 0.000 1.018 1094 N HN 0.146 nan 8.380 nan 0.000 0.423 1095 K N -0.253 120.151 120.400 0.007 0.000 2.026 1095 K HA -0.126 4.194 4.320 0.000 0.000 0.208 1095 K C 1.951 178.556 176.600 0.009 0.000 1.048 1095 K CA 1.148 57.439 56.287 0.008 0.000 0.929 1095 K CB -0.370 32.136 32.500 0.009 0.000 0.713 1095 K HN 0.222 nan 8.250 nan 0.000 0.439 1096 L N 1.186 122.414 121.223 0.009 0.000 2.127 1096 L HA -0.109 4.231 4.340 0.000 0.000 0.211 1096 L C 1.262 178.137 176.870 0.009 0.000 1.089 1096 L CA 1.658 56.504 54.840 0.010 0.000 0.757 1096 L CB -0.012 42.053 42.059 0.010 0.000 0.899 1096 L HN 0.213 nan 8.230 nan 0.000 0.434 1097 L N -1.060 120.167 121.223 0.007 0.000 3.017 1097 L HA 0.284 4.624 4.340 0.000 0.000 0.255 1097 L C 1.915 178.789 176.870 0.007 0.000 1.247 1097 L CA 0.271 55.115 54.840 0.007 0.000 1.038 1097 L CB -0.364 41.698 42.059 0.005 0.000 1.380 1097 L HN 0.243 nan 8.230 nan 0.000 0.548 1098 G N 0.390 109.194 108.800 0.007 0.000 2.479 1098 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 1098 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 1098 G C 1.323 176.227 174.900 0.007 0.000 1.115 1098 G CA 0.368 45.472 45.100 0.006 0.000 0.757 1098 G HN 0.347 nan 8.290 nan 0.000 0.560 1099 R N -0.694 119.810 120.500 0.008 0.000 2.748 1099 R HA 0.408 4.748 4.340 0.000 0.000 0.395 1099 R C -1.152 175.152 176.300 0.008 0.000 1.128 1099 R CA -0.182 55.922 56.100 0.008 0.000 1.042 1099 R CB 1.386 31.691 30.300 0.008 0.000 1.392 1099 R HN 0.116 nan 8.270 nan 0.000 0.582 1100 V N 0.498 120.416 119.914 0.007 0.000 2.588 1100 V HA 0.336 4.456 4.120 0.000 0.000 0.304 1100 V C -0.147 175.950 176.094 0.006 0.000 1.042 1100 V CA -0.595 61.709 62.300 0.008 0.000 0.877 1100 V CB 2.397 34.225 31.823 0.009 0.000 0.996 1100 V HN 0.142 nan 8.190 nan 0.000 0.425 1101 T N 6.267 120.824 114.554 0.005 0.000 2.749 1101 T HA 0.562 4.912 4.350 0.000 0.000 0.287 1101 T C -0.119 174.582 174.700 0.002 0.000 0.970 1101 T CA -0.082 62.020 62.100 0.003 0.000 0.980 1101 T CB 0.619 69.489 68.868 0.002 0.000 0.924 1101 T HN 0.374 nan 8.240 nan 0.000 0.456 1102 I N 3.390 123.960 120.570 0.001 0.000 2.301 1102 I HA 0.366 4.536 4.170 0.000 0.000 0.292 1102 I C 1.046 177.160 176.117 -0.005 0.000 1.046 1102 I CA -0.811 60.489 61.300 -0.001 0.000 1.282 1102 I CB 0.730 38.729 38.000 -0.001 0.000 1.409 1102 I HN 0.675 nan 8.210 nan 0.000 0.484 1103 A N 6.086 128.903 122.820 -0.005 0.000 2.555 1103 A HA 0.025 4.345 4.320 0.000 0.000 0.233 1103 A C 0.941 178.515 177.584 -0.015 0.000 1.060 1103 A CA 0.077 52.109 52.037 -0.009 0.000 0.759 1103 A CB 0.128 19.124 19.000 -0.007 0.000 0.995 1103 A HN 0.815 nan 8.150 nan 0.000 0.506 1104 Q N -0.504 119.286 119.800 -0.018 0.000 2.457 1104 Q HA -0.212 4.128 4.340 0.000 0.000 0.283 1104 Q C 1.002 176.981 176.000 -0.034 0.000 1.234 1104 Q CA 1.290 57.077 55.803 -0.027 0.000 0.877 1104 Q CB -1.967 26.752 28.738 -0.032 0.000 1.250 1104 Q HN 1.212 nan 8.270 nan 0.000 0.481 1105 G N -1.233 107.553 108.800 -0.024 0.000 2.673 1105 G HA2 0.380 4.340 3.960 0.000 0.000 0.208 1105 G HA3 0.380 4.340 3.960 0.000 0.000 0.208 1105 G C 0.848 175.737 174.900 -0.019 0.000 1.128 1105 G CA 0.981 46.066 45.100 -0.024 0.000 0.805 1105 G HN 0.952 nan 8.290 nan 0.000 0.526 1106 G N -0.902 107.889 108.800 -0.014 0.000 2.593 1106 G HA2 0.142 4.102 3.960 0.000 0.000 0.237 1106 G HA3 0.142 4.102 3.960 0.000 0.000 0.237 1106 G C 0.031 174.928 174.900 -0.004 0.000 1.312 1106 G CA 0.667 45.761 45.100 -0.010 0.000 0.896 1106 G HN 1.596 nan 8.290 nan 0.000 0.574 1107 V N -2.620 117.293 119.914 -0.001 0.000 3.141 1107 V HA 0.861 4.981 4.120 0.000 0.000 0.312 1107 V C 0.599 176.695 176.094 0.004 0.000 1.157 1107 V CA -1.233 61.068 62.300 0.002 0.000 1.041 1107 V CB 1.676 33.500 31.823 0.001 0.000 1.071 1107 V HN 1.118 nan 8.190 nan 0.000 0.441 1108 L N 1.445 122.671 121.223 0.006 0.000 2.371 1108 L HA 0.458 4.798 4.340 0.000 0.000 0.272 1108 L C -2.145 174.729 176.870 0.007 0.000 1.124 1108 L CA -1.407 53.438 54.840 0.008 0.000 0.816 1108 L CB 0.676 42.740 42.059 0.008 0.000 1.129 1108 L HN 0.513 nan 8.230 nan 0.000 0.448 1109 P HA 0.118 nan 4.420 nan 0.000 0.265 1109 P C -1.110 176.193 177.300 0.005 0.000 1.222 1109 P CA 0.211 63.315 63.100 0.006 0.000 0.767 1109 P CB 0.329 32.033 31.700 0.008 0.000 0.801 1110 N N 3.328 122.030 118.700 0.004 0.000 2.578 1110 N HA 0.346 5.086 4.740 0.000 0.000 0.282 1110 N C -1.800 173.712 175.510 0.003 0.000 1.119 1110 N CA -0.362 52.690 53.050 0.004 0.000 0.948 1110 N CB 0.866 39.355 38.487 0.004 0.000 1.546 1110 N HN 0.101 nan 8.380 nan 0.000 0.525 1111 I N 2.370 122.941 120.570 0.003 0.000 2.418 1111 I HA 0.305 4.475 4.170 0.000 0.000 0.287 1111 I C -0.033 176.085 176.117 0.002 0.000 1.008 1111 I CA -0.949 60.353 61.300 0.002 0.000 1.104 1111 I CB 1.756 39.757 38.000 0.002 0.000 1.264 1111 I HN 0.305 nan 8.210 nan 0.000 0.438 1112 Q N 3.659 123.460 119.800 0.002 0.000 2.286 1112 Q HA -0.007 4.333 4.340 0.000 0.000 0.290 1112 Q C 1.464 177.465 176.000 0.002 0.000 1.049 1112 Q CA 0.280 56.084 55.803 0.002 0.000 0.923 1112 Q CB 0.932 29.671 28.738 0.002 0.000 1.183 1112 Q HN 0.937 nan 8.270 nan 0.000 0.383 1113 S N 1.908 117.609 115.700 0.002 0.000 2.369 1113 S HA -0.217 4.253 4.470 0.000 0.000 0.225 1113 S C 1.752 176.353 174.600 0.001 0.000 1.043 1113 S CA 1.655 59.856 58.200 0.002 0.000 1.074 1113 S CB -0.765 62.435 63.200 0.002 0.000 0.962 1113 S HN 0.516 nan 8.310 nan 0.000 0.433 1114 V N 1.415 121.330 119.914 0.001 0.000 2.909 1114 V HA -0.063 4.057 4.120 0.000 0.000 0.265 1114 V C 1.879 177.973 176.094 0.001 0.000 1.128 1114 V CA 1.756 64.056 62.300 0.001 0.000 1.149 1114 V CB -0.715 31.109 31.823 0.001 0.000 0.725 1114 V HN 0.622 nan 8.190 nan 0.000 0.511 1115 L N -0.910 120.314 121.223 0.001 0.000 2.567 1115 L HA 0.245 4.585 4.340 0.000 0.000 0.225 1115 L C 0.795 177.665 176.870 0.001 0.000 1.119 1115 L CA -0.093 54.748 54.840 0.001 0.000 0.871 1115 L CB 0.021 42.081 42.059 0.001 0.000 1.036 1115 L HN 0.218 nan 8.230 nan 0.000 0.459 1116 L N 1.785 123.009 121.223 0.001 0.000 2.439 1116 L HA 0.191 4.531 4.340 0.000 0.000 0.269 1116 L C -1.565 175.306 176.870 0.001 0.000 1.179 1116 L CA -1.744 53.097 54.840 0.001 0.000 0.828 1116 L CB 0.019 42.079 42.059 0.001 0.000 1.106 1116 L HN -0.068 nan 8.230 nan 0.000 0.467 1117 P HA -0.008 nan 4.420 nan 0.000 0.264 1117 P C -1.052 176.249 177.300 0.001 0.000 1.193 1117 P CA -0.128 62.972 63.100 0.001 0.000 0.763 1117 P CB 0.380 32.081 31.700 0.001 0.000 0.810 1118 K N 3.793 124.193 120.400 0.001 0.000 2.245 1118 K HA 0.063 4.383 4.320 0.000 0.000 0.281 1118 K C 0.776 177.376 176.600 0.001 0.000 1.079 1118 K CA 0.117 56.404 56.287 0.001 0.000 1.000 1118 K CB 0.162 32.662 32.500 0.001 0.000 1.038 1118 K HN 0.380 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