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 2nqb_1_G DATA FIRST_RESID 1014 DATA SEQUENCE AKSRSNRAGL QFPVGRIHRL LRKGNYAERV GAGAPVYLAA VMEYLAAEVL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAIRNDEEL NKLLSGVTIA QGGVLPNIQA DATA SEQUENCE VLLPK 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 0.000 177.589 177.584 0.007 0.000 1.274 1014 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1014 A CB 0.000 19.003 19.000 0.004 0.000 0.831 1015 K N 1.358 121.764 120.400 0.009 0.000 2.130 1015 K HA 0.692 5.012 4.320 -0.000 0.000 0.268 1015 K C 0.718 177.327 176.600 0.015 0.000 0.983 1015 K CA 0.334 56.628 56.287 0.012 0.000 0.893 1015 K CB 1.131 33.638 32.500 0.012 0.000 1.066 1015 K HN 1.055 nan 8.250 nan 0.000 0.450 1016 S N 2.887 118.597 115.700 0.017 0.000 2.593 1016 S HA 0.185 4.655 4.470 -0.000 0.000 0.269 1016 S C 0.873 175.490 174.600 0.029 0.000 1.334 1016 S CA -0.300 57.913 58.200 0.022 0.000 1.015 1016 S CB 1.079 64.292 63.200 0.023 0.000 0.912 1016 S HN 0.675 nan 8.310 nan 0.000 0.541 1017 R N 0.990 121.512 120.500 0.037 0.000 2.115 1017 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 1017 R C 2.485 178.814 176.300 0.049 0.000 1.111 1017 R CA 1.409 57.536 56.100 0.046 0.000 0.976 1017 R CB -0.621 29.716 30.300 0.063 0.000 0.870 1017 R HN 0.724 nan 8.270 nan 0.000 0.445 1018 S N 1.048 116.779 115.700 0.052 0.000 2.356 1018 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 1018 S C 1.554 176.181 174.600 0.045 0.000 1.032 1018 S CA 1.176 59.411 58.200 0.059 0.000 1.005 1018 S CB -0.249 62.991 63.200 0.067 0.000 0.867 1018 S HN 0.376 nan 8.310 nan 0.000 0.449 1019 N N 1.102 119.823 118.700 0.036 0.000 2.120 1019 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 1019 N C 1.840 177.364 175.510 0.023 0.000 1.024 1019 N CA 0.795 53.862 53.050 0.028 0.000 0.852 1019 N CB -0.293 38.207 38.487 0.023 0.000 1.003 1019 N HN 0.354 nan 8.380 nan 0.000 0.424 1020 R N 0.819 121.334 120.500 0.024 0.000 2.105 1020 R HA -0.022 4.318 4.340 -0.000 0.000 0.239 1020 R C 1.722 178.032 176.300 0.018 0.000 1.135 1020 R CA 1.425 57.537 56.100 0.021 0.000 0.967 1020 R CB -0.071 30.244 30.300 0.024 0.000 0.861 1020 R HN 0.158 nan 8.270 nan 0.000 0.442 1021 A N -0.545 122.288 122.820 0.022 0.000 2.218 1021 A HA 0.210 4.530 4.320 -0.000 0.000 0.209 1021 A C 1.099 178.686 177.584 0.005 0.000 1.168 1021 A CA 0.666 52.710 52.037 0.013 0.000 0.804 1021 A CB 0.017 19.029 19.000 0.019 0.000 0.834 1021 A HN 0.516 nan 8.150 nan 0.000 0.482 1022 G N -0.704 108.104 108.800 0.013 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 -0.196 174.714 174.900 0.017 0.000 1.076 1022 G CA 0.565 45.671 45.100 0.011 0.000 0.882 1022 G HN 0.505 nan 8.290 nan 0.000 0.497 1023 L N -1.553 119.692 121.223 0.036 0.000 2.309 1023 L HA 0.562 4.902 4.340 -0.000 0.000 0.261 1023 L C 1.057 177.985 176.870 0.097 0.000 1.021 1023 L CA -1.342 53.533 54.840 0.058 0.000 0.823 1023 L CB 1.526 43.621 42.059 0.060 0.000 1.366 1023 L HN -0.037 nan 8.230 nan 0.000 0.423 1024 Q N 0.214 120.106 119.800 0.154 0.000 2.259 1024 Q HA 0.219 4.559 4.340 -0.000 0.000 0.201 1024 Q C -0.071 176.075 176.000 0.243 0.000 0.938 1024 Q CA 0.611 56.522 55.803 0.180 0.000 0.872 1024 Q CB 0.182 29.041 28.738 0.201 0.000 0.971 1024 Q HN 0.323 nan 8.270 nan 0.000 0.494 1025 F N 3.807 123.766 119.950 0.016 0.000 2.572 1025 F HA 0.092 4.619 4.527 -0.000 0.000 0.370 1025 F C -1.555 174.258 175.800 0.023 0.000 1.103 1025 F CA -2.369 55.643 58.000 0.019 0.000 1.286 1025 F CB 0.097 39.109 39.000 0.021 0.000 1.105 1025 F HN -0.058 nan 8.300 nan 0.000 0.583 1026 P HA 0.012 nan 4.420 nan 0.000 0.266 1026 P C 0.707 178.069 177.300 0.103 0.000 1.419 1026 P CA 0.270 63.410 63.100 0.067 0.000 1.112 1026 P CB 0.536 32.238 31.700 0.004 0.000 1.438 1027 V N 4.127 124.107 119.914 0.110 0.000 2.407 1027 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 1027 V C 2.747 178.924 176.094 0.139 0.000 1.055 1027 V CA 2.680 65.052 62.300 0.120 0.000 1.049 1027 V CB -1.437 30.450 31.823 0.107 0.000 0.662 1027 V HN 0.551 nan 8.190 nan 0.000 0.455 1028 G N -0.545 108.318 108.800 0.105 0.000 2.408 1028 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 1028 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 1028 G C 1.730 176.689 174.900 0.099 0.000 1.150 1028 G CA 0.858 46.014 45.100 0.093 0.000 0.776 1028 G HN 0.446 nan 8.290 nan 0.000 0.542 1029 R N -0.157 120.390 120.500 0.079 0.000 2.062 1029 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 1029 R C 2.479 178.839 176.300 0.100 0.000 1.128 1029 R CA 0.912 57.053 56.100 0.069 0.000 0.960 1029 R CB -0.245 30.077 30.300 0.036 0.000 0.855 1029 R HN 0.232 nan 8.270 nan 0.000 0.432 1030 I N 1.114 121.750 120.570 0.110 0.000 2.194 1030 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 1030 I C 2.479 178.673 176.117 0.129 0.000 1.093 1030 I CA 1.535 62.901 61.300 0.110 0.000 1.355 1030 I CB -1.670 36.395 38.000 0.108 0.000 1.046 1030 I HN 0.380 nan 8.210 nan 0.000 0.413 1031 H N 1.553 120.657 119.070 0.056 0.000 2.319 1031 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 1031 H C 2.415 177.777 175.328 0.057 0.000 1.092 1031 H CA 2.024 58.103 56.048 0.052 0.000 1.302 1031 H CB -0.100 29.689 29.762 0.044 0.000 1.373 1031 H HN 0.211 nan 8.280 nan 0.000 0.497 1032 R N 0.212 120.855 120.500 0.237 0.000 2.081 1032 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 1032 R C 2.705 179.090 176.300 0.141 0.000 1.131 1032 R CA 1.259 57.446 56.100 0.144 0.000 0.960 1032 R CB -0.214 30.132 30.300 0.077 0.000 0.856 1032 R HN 0.304 nan 8.270 nan 0.000 0.436 1033 L N 0.587 121.892 121.223 0.138 0.000 2.083 1033 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 1033 L C 2.466 179.467 176.870 0.219 0.000 1.083 1033 L CA 1.050 55.977 54.840 0.147 0.000 0.752 1033 L CB -0.333 41.801 42.059 0.126 0.000 0.899 1033 L HN 0.263 nan 8.230 nan 0.000 0.433 1034 L N -0.730 120.610 121.223 0.194 0.000 2.056 1034 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 1034 L C 2.850 179.895 176.870 0.292 0.000 1.078 1034 L CA 1.245 56.227 54.840 0.238 0.000 0.749 1034 L CB -0.424 41.668 42.059 0.056 0.000 0.901 1034 L HN 0.201 nan 8.230 nan 0.000 0.433 1035 R N 0.307 120.934 120.500 0.211 0.000 2.081 1035 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 1035 R C 1.714 178.075 176.300 0.102 0.000 1.131 1035 R CA 1.257 57.455 56.100 0.163 0.000 0.960 1035 R CB -0.121 30.276 30.300 0.162 0.000 0.856 1035 R HN 0.330 nan 8.270 nan 0.000 0.436 1036 K N -0.456 119.998 120.400 0.090 0.000 2.387 1036 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 1036 K C 1.207 177.788 176.600 -0.031 0.000 1.022 1036 K CA 0.242 56.546 56.287 0.028 0.000 1.128 1036 K CB 1.068 33.588 32.500 0.032 0.000 0.853 1036 K HN 0.183 nan 8.250 nan 0.000 0.523 1037 G N 1.085 109.851 108.800 -0.057 0.000 3.189 1037 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.225 1037 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.225 1037 G C -0.325 174.081 174.900 -0.824 0.000 1.159 1037 G CA -0.470 44.405 45.100 -0.375 0.000 0.763 1037 G HN 0.319 nan 8.290 nan 0.000 0.549 1038 N N -1.133 117.317 118.700 -0.417 0.000 2.696 1038 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 1038 N C 0.156 175.424 175.510 -0.404 0.000 1.031 1038 N CA 0.545 53.404 53.050 -0.317 0.000 0.730 1038 N CB -1.342 36.998 38.487 -0.245 0.000 0.894 1038 N HN 0.598 nan 8.380 nan 0.000 0.544 1039 Y N -1.051 119.254 120.300 0.008 0.000 2.558 1039 Y HA 0.560 5.110 4.550 -0.000 0.000 0.273 1039 Y C 1.269 177.169 175.900 0.000 0.000 1.100 1039 Y CA 0.390 58.492 58.100 0.003 0.000 1.276 1039 Y CB 0.711 39.171 38.460 0.001 0.000 1.196 1039 Y HN 0.401 nan 8.280 nan 0.000 0.527 1040 A N -0.626 122.275 122.820 0.135 0.000 2.567 1040 A HA 0.351 4.671 4.320 -0.000 0.000 0.291 1040 A C 0.030 177.647 177.584 0.055 0.000 1.048 1040 A CA -0.616 51.468 52.037 0.078 0.000 0.661 1040 A CB 0.622 19.666 19.000 0.074 0.000 1.288 1040 A HN -0.048 nan 8.150 nan 0.000 0.424 1041 E N 0.220 120.442 120.200 0.037 0.000 2.153 1041 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 1041 E C 0.287 176.912 176.600 0.041 0.000 0.988 1041 E CA 1.178 57.596 56.400 0.031 0.000 0.811 1041 E CB 0.046 29.759 29.700 0.022 0.000 0.746 1041 E HN 0.488 nan 8.360 nan 0.000 0.466 1042 R N -0.667 119.860 120.500 0.045 0.000 2.771 1042 R HA 0.534 4.874 4.340 -0.000 0.000 0.274 1042 R C -1.119 175.211 176.300 0.050 0.000 0.987 1042 R CA -0.624 55.507 56.100 0.051 0.000 0.908 1042 R CB 2.610 32.933 30.300 0.039 0.000 1.213 1042 R HN -0.222 nan 8.270 nan 0.000 0.468 1043 V N 1.401 121.353 119.914 0.063 0.000 2.443 1043 V HA 0.408 4.528 4.120 -0.000 0.000 0.293 1043 V C 0.558 176.656 176.094 0.008 0.000 1.021 1043 V CA -0.898 61.411 62.300 0.015 0.000 0.848 1043 V CB 1.652 33.468 31.823 -0.012 0.000 0.998 1043 V HN 0.969 nan 8.190 nan 0.000 0.424 1044 G N 2.763 111.549 108.800 -0.023 0.000 2.614 1044 G HA2 0.396 4.356 3.960 -0.000 0.000 0.239 1044 G HA3 0.396 4.356 3.960 -0.000 0.000 0.239 1044 G C 1.104 175.990 174.900 -0.023 0.000 1.240 1044 G CA 0.239 45.337 45.100 -0.004 0.000 0.842 1044 G HN 1.054 nan 8.290 nan 0.000 0.584 1045 A N 0.770 123.620 122.820 0.050 0.000 1.972 1045 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 1045 A C 2.524 180.126 177.584 0.030 0.000 1.169 1045 A CA 2.197 54.287 52.037 0.090 0.000 0.635 1045 A CB -0.660 18.401 19.000 0.103 0.000 0.810 1045 A HN 1.021 nan 8.150 nan 0.000 0.446 1046 G N -0.948 107.862 108.800 0.017 0.000 2.464 1046 G HA2 0.160 4.120 3.960 -0.000 0.000 0.217 1046 G HA3 0.160 4.120 3.960 -0.000 0.000 0.217 1046 G C 1.639 176.555 174.900 0.026 0.000 1.138 1046 G CA 1.086 46.207 45.100 0.034 0.000 0.793 1046 G HN 0.712 nan 8.290 nan 0.000 0.539 1047 A N 2.067 124.862 122.820 -0.042 0.000 1.892 1047 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 1047 A C 1.006 178.563 177.584 -0.046 0.000 1.188 1047 A CA 2.069 54.067 52.037 -0.066 0.000 0.631 1047 A CB -1.177 17.748 19.000 -0.124 0.000 0.822 1047 A HN 0.421 nan 8.150 nan 0.000 0.447 1048 P HA -0.043 nan 4.420 nan 0.000 0.221 1048 P C 1.546 178.867 177.300 0.035 0.000 1.150 1048 P CA 1.160 64.225 63.100 -0.059 0.000 0.800 1048 P CB -0.104 31.516 31.700 -0.134 0.000 0.787 1049 V N -0.751 119.193 119.914 0.049 0.000 2.323 1049 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 1049 V C 2.606 178.742 176.094 0.070 0.000 1.041 1049 V CA 1.606 63.943 62.300 0.063 0.000 1.025 1049 V CB -1.411 30.447 31.823 0.057 0.000 0.656 1049 V HN -0.025 nan 8.190 nan 0.000 0.451 1050 Y N -0.086 120.196 120.300 -0.030 0.000 2.145 1050 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 1050 Y C 2.351 178.227 175.900 -0.039 0.000 1.145 1050 Y CA 1.969 60.046 58.100 -0.038 0.000 1.148 1050 Y CB -0.075 38.358 38.460 -0.045 0.000 0.981 1050 Y HN 0.214 nan 8.280 nan 0.000 0.507 1051 L N 0.437 121.788 121.223 0.212 0.000 2.046 1051 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 1051 L C 2.414 179.325 176.870 0.068 0.000 1.077 1051 L CA 2.146 57.057 54.840 0.119 0.000 0.747 1051 L CB -1.358 40.728 42.059 0.045 0.000 0.896 1051 L HN 0.251 nan 8.230 nan 0.000 0.432 1052 A N -0.518 122.343 122.820 0.069 0.000 1.908 1052 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 1052 A C 2.445 179.999 177.584 -0.050 0.000 1.181 1052 A CA 1.959 54.044 52.037 0.081 0.000 0.627 1052 A CB -1.179 17.896 19.000 0.126 0.000 0.818 1052 A HN 0.586 nan 8.150 nan 0.000 0.445 1053 A N -0.749 122.032 122.820 -0.066 0.000 1.930 1053 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 1053 A C 2.204 179.705 177.584 -0.138 0.000 1.175 1053 A CA 1.668 53.624 52.037 -0.135 0.000 0.627 1053 A CB -0.765 18.129 19.000 -0.176 0.000 0.815 1053 A HN 0.373 nan 8.150 nan 0.000 0.443 1054 V N -0.276 119.588 119.914 -0.083 0.000 2.358 1054 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 1054 V C 2.601 178.668 176.094 -0.044 0.000 1.047 1054 V CA 2.204 64.499 62.300 -0.008 0.000 1.035 1054 V CB -0.672 31.191 31.823 0.067 0.000 0.658 1054 V HN 0.577 nan 8.190 nan 0.000 0.452 1055 M N -0.405 119.117 119.600 -0.129 0.000 2.117 1055 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 1055 M C 2.233 178.172 176.300 -0.602 0.000 1.065 1055 M CA 2.031 57.204 55.300 -0.212 0.000 1.114 1055 M CB -0.412 32.162 32.600 -0.044 0.000 1.361 1055 M HN 0.388 nan 8.290 nan 0.000 0.408 1056 E N -0.154 119.482 120.200 -0.940 0.000 2.031 1056 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 1056 E C 1.968 178.327 176.600 -0.403 0.000 0.994 1056 E CA 1.455 57.213 56.400 -1.071 0.000 0.800 1056 E CB -0.226 29.046 29.700 -0.713 0.000 0.752 1056 E HN 0.514 nan 8.360 nan 0.000 0.447 1057 Y N 1.223 121.337 120.300 -0.310 0.000 2.128 1057 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 1057 Y C 1.891 177.709 175.900 -0.135 0.000 1.154 1057 Y CA 1.728 59.721 58.100 -0.179 0.000 1.149 1057 Y CB -0.332 38.041 38.460 -0.145 0.000 0.976 1057 Y HN 0.060 nan 8.280 nan 0.000 0.505 1058 L N -0.301 120.732 121.223 -0.317 0.000 2.083 1058 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 1058 L C 2.788 179.499 176.870 -0.266 0.000 1.083 1058 L CA 1.144 55.782 54.840 -0.336 0.000 0.752 1058 L CB -0.946 41.044 42.059 -0.115 0.000 0.899 1058 L HN 0.382 nan 8.230 nan 0.000 0.433 1059 A N -0.069 122.634 122.820 -0.195 0.000 1.902 1059 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 1059 A C 2.527 180.049 177.584 -0.103 0.000 1.181 1059 A CA 1.643 53.633 52.037 -0.078 0.000 0.623 1059 A CB -0.631 18.401 19.000 0.052 0.000 0.818 1059 A HN 0.404 nan 8.150 nan 0.000 0.443 1060 A N -0.223 122.496 122.820 -0.169 0.000 1.858 1060 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 1060 A C 1.965 179.443 177.584 -0.177 0.000 1.190 1060 A CA 2.192 54.147 52.037 -0.138 0.000 0.617 1060 A CB -0.598 18.325 19.000 -0.127 0.000 0.827 1060 A HN 0.519 nan 8.150 nan 0.000 0.443 1061 E N -0.095 119.907 120.200 -0.330 0.000 2.070 1061 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 1061 E C 1.849 178.354 176.600 -0.158 0.000 1.004 1061 E CA 1.848 58.070 56.400 -0.296 0.000 0.805 1061 E CB -0.449 28.966 29.700 -0.476 0.000 0.744 1061 E HN 0.261 nan 8.360 nan 0.000 0.451 1062 V N 0.382 120.214 119.914 -0.136 0.000 2.358 1062 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 1062 V C 2.457 178.527 176.094 -0.039 0.000 1.047 1062 V CA 1.655 63.914 62.300 -0.069 0.000 1.035 1062 V CB -0.465 31.330 31.823 -0.047 0.000 0.658 1062 V HN 0.292 nan 8.190 nan 0.000 0.452 1063 L N -0.024 121.177 121.223 -0.036 0.000 2.083 1063 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 1063 L C 2.612 179.472 176.870 -0.018 0.000 1.083 1063 L CA 1.705 56.538 54.840 -0.012 0.000 0.752 1063 L CB -0.503 41.556 42.059 0.001 0.000 0.899 1063 L HN 0.401 nan 8.230 nan 0.000 0.433 1064 E N 0.949 121.128 120.200 -0.035 0.000 2.031 1064 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 1064 E C 2.145 178.728 176.600 -0.028 0.000 0.994 1064 E CA 1.534 57.915 56.400 -0.031 0.000 0.800 1064 E CB -0.294 29.382 29.700 -0.040 0.000 0.752 1064 E HN 0.376 nan 8.360 nan 0.000 0.447 1065 L N -0.067 121.137 121.223 -0.032 0.000 2.093 1065 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 1065 L C 2.560 179.419 176.870 -0.017 0.000 1.085 1065 L CA 1.033 55.858 54.840 -0.025 0.000 0.755 1065 L CB -0.567 41.478 42.059 -0.024 0.000 0.904 1065 L HN 0.240 nan 8.230 nan 0.000 0.435 1066 A N 0.365 123.182 122.820 -0.005 0.000 1.930 1066 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 1066 A C 2.418 179.996 177.584 -0.011 0.000 1.175 1066 A CA 1.527 53.577 52.037 0.021 0.000 0.627 1066 A CB -1.167 17.861 19.000 0.048 0.000 0.815 1066 A HN 0.419 nan 8.150 nan 0.000 0.443 1067 G N 0.289 109.077 108.800 -0.019 0.000 2.440 1067 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 1067 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 1067 G C 1.371 176.227 174.900 -0.073 0.000 1.154 1067 G CA 1.105 46.183 45.100 -0.038 0.000 0.767 1067 G HN 0.540 nan 8.290 nan 0.000 0.552 1068 N N 1.359 120.024 118.700 -0.059 0.000 2.166 1068 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 1068 N C 2.432 177.884 175.510 -0.096 0.000 1.019 1068 N CA 1.241 54.253 53.050 -0.064 0.000 0.856 1068 N CB -0.545 37.917 38.487 -0.041 0.000 0.993 1068 N HN 0.323 nan 8.380 nan 0.000 0.426 1069 A N 0.872 123.628 122.820 -0.106 0.000 1.972 1069 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 1069 A C 2.342 179.715 177.584 -0.352 0.000 1.169 1069 A CA 1.728 53.681 52.037 -0.141 0.000 0.635 1069 A CB -0.618 18.348 19.000 -0.056 0.000 0.810 1069 A HN 0.317 nan 8.150 nan 0.000 0.446 1070 A N -0.394 122.127 122.820 -0.497 0.000 1.897 1070 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 1070 A C 2.256 179.648 177.584 -0.321 0.000 1.181 1070 A CA 1.482 53.066 52.037 -0.756 0.000 0.620 1070 A CB -0.486 18.243 19.000 -0.453 0.000 0.821 1070 A HN 0.508 nan 8.150 nan 0.000 0.443 1071 R N -0.187 120.202 120.500 -0.184 0.000 2.081 1071 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 1071 R C 1.214 177.460 176.300 -0.090 0.000 1.131 1071 R CA 1.748 57.786 56.100 -0.103 0.000 0.960 1071 R CB -0.404 29.855 30.300 -0.070 0.000 0.856 1071 R HN 0.456 nan 8.270 nan 0.000 0.436 1072 D N 0.357 120.698 120.400 -0.099 0.000 2.221 1072 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 1072 D C 0.699 176.965 176.300 -0.057 0.000 0.982 1072 D CA 0.975 54.936 54.000 -0.066 0.000 0.857 1072 D CB -0.150 40.615 40.800 -0.059 0.000 0.934 1072 D HN 0.301 nan 8.370 nan 0.000 0.475 1073 N N 0.832 119.482 118.700 -0.085 0.000 2.235 1073 N HA -0.028 4.712 4.740 -0.000 0.000 0.209 1073 N C -0.325 175.172 175.510 -0.023 0.000 1.122 1073 N CA 0.003 53.032 53.050 -0.036 0.000 0.845 1073 N CB 0.646 39.132 38.487 -0.001 0.000 1.004 1073 N HN -0.063 nan 8.380 nan 0.000 0.499 1074 K N 0.933 121.310 120.400 -0.039 0.000 3.653 1074 K HA -0.177 4.143 4.320 -0.000 0.000 0.275 1074 K C -0.628 175.966 176.600 -0.010 0.000 0.962 1074 K CA 0.931 57.205 56.287 -0.023 0.000 0.773 1074 K CB -1.431 31.064 32.500 -0.009 0.000 1.463 1074 K HN 0.439 nan 8.250 nan 0.000 0.450 1075 K N -0.916 119.469 120.400 -0.025 0.000 2.502 1075 K HA 0.310 4.630 4.320 -0.000 0.000 0.257 1075 K C 1.087 177.684 176.600 -0.004 0.000 0.938 1075 K CA -0.266 56.028 56.287 0.011 0.000 0.819 1075 K CB 1.552 34.099 32.500 0.079 0.000 1.333 1075 K HN 0.182 nan 8.250 nan 0.000 0.434 1076 T N -1.968 112.597 114.554 0.019 0.000 3.022 1076 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 1076 T C 0.642 175.362 174.700 0.032 0.000 1.060 1076 T CA 0.040 62.147 62.100 0.012 0.000 1.013 1076 T CB 0.203 69.077 68.868 0.011 0.000 0.982 1076 T HN 0.394 nan 8.240 nan 0.000 0.508 1077 R N 1.169 121.707 120.500 0.064 0.000 2.295 1077 R HA 0.554 4.894 4.340 -0.000 0.000 0.324 1077 R C -0.821 175.578 176.300 0.165 0.000 0.968 1077 R CA -0.844 55.305 56.100 0.082 0.000 0.837 1077 R CB 0.562 30.897 30.300 0.058 0.000 1.133 1077 R HN 0.296 nan 8.270 nan 0.000 0.450 1078 I N 7.196 127.858 120.570 0.154 0.000 2.533 1078 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 1078 I C 0.620 176.807 176.117 0.115 0.000 1.109 1078 I CA 0.193 61.644 61.300 0.252 0.000 1.412 1078 I CB 0.417 38.497 38.000 0.133 0.000 1.396 1078 I HN 0.559 nan 8.210 nan 0.000 0.543 1079 I N 4.215 124.765 120.570 -0.033 0.000 3.067 1079 I HA 0.499 4.669 4.170 -0.000 0.000 0.312 1079 I C -2.266 173.734 176.117 -0.195 0.000 1.073 1079 I CA -2.412 58.771 61.300 -0.195 0.000 1.016 1079 I CB 1.224 39.034 38.000 -0.316 0.000 1.227 1079 I HN 0.201 nan 8.210 nan 0.000 0.456 1080 P HA -0.192 nan 4.420 nan 0.000 0.216 1080 P C 1.477 178.726 177.300 -0.084 0.000 1.154 1080 P CA 1.294 64.347 63.100 -0.079 0.000 0.865 1080 P CB -0.079 31.584 31.700 -0.062 0.000 0.789 1081 R N -0.388 120.020 120.500 -0.155 0.000 2.096 1081 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 1081 R C 2.191 178.492 176.300 0.002 0.000 1.139 1081 R CA 2.059 58.099 56.100 -0.100 0.000 0.952 1081 R CB -1.458 28.749 30.300 -0.155 0.000 0.854 1081 R HN 0.451 nan 8.270 nan 0.000 0.436 1082 H N -0.471 118.597 119.070 -0.002 0.000 2.387 1082 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 1082 H C 2.212 177.537 175.328 -0.005 0.000 1.090 1082 H CA 1.217 57.263 56.048 -0.003 0.000 1.332 1082 H CB 0.007 29.767 29.762 -0.003 0.000 1.386 1082 H HN 0.118 nan 8.280 nan 0.000 0.516 1083 L N 0.365 121.648 121.223 0.099 0.000 2.056 1083 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 1083 L C 2.719 179.610 176.870 0.035 0.000 1.078 1083 L CA 1.101 55.972 54.840 0.051 0.000 0.749 1083 L CB -0.277 41.798 42.059 0.027 0.000 0.901 1083 L HN 0.245 nan 8.230 nan 0.000 0.433 1084 Q N 0.676 120.493 119.800 0.028 0.000 2.050 1084 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 1084 Q C 2.165 178.181 176.000 0.027 0.000 0.980 1084 Q CA 1.778 57.593 55.803 0.020 0.000 0.840 1084 Q CB -0.316 28.428 28.738 0.010 0.000 0.898 1084 Q HN 0.442 nan 8.270 nan 0.000 0.424 1085 L N -0.150 121.099 121.223 0.044 0.000 2.046 1085 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 1085 L C 2.471 179.357 176.870 0.027 0.000 1.077 1085 L CA 1.014 55.878 54.840 0.040 0.000 0.747 1085 L CB -0.818 41.277 42.059 0.060 0.000 0.896 1085 L HN 0.354 nan 8.230 nan 0.000 0.432 1086 A N 0.382 123.220 122.820 0.030 0.000 1.877 1086 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 1086 A C 2.214 179.801 177.584 0.005 0.000 1.186 1086 A CA 1.635 53.679 52.037 0.013 0.000 0.620 1086 A CB -0.619 18.389 19.000 0.013 0.000 0.822 1086 A HN 0.334 nan 8.150 nan 0.000 0.443 1087 I N -0.774 119.801 120.570 0.007 0.000 2.163 1087 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 1087 I C 2.548 178.668 176.117 0.004 0.000 1.081 1087 I CA 1.040 62.342 61.300 0.002 0.000 1.353 1087 I CB -0.281 37.721 38.000 0.003 0.000 1.054 1087 I HN 0.242 nan 8.210 nan 0.000 0.407 1088 R N 0.685 121.189 120.500 0.007 0.000 2.189 1088 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 1088 R C 1.306 177.610 176.300 0.006 0.000 1.092 1088 R CA 0.788 56.892 56.100 0.007 0.000 0.989 1088 R CB -0.725 29.580 30.300 0.008 0.000 0.876 1088 R HN 0.439 nan 8.270 nan 0.000 0.457 1089 N N 1.178 119.881 118.700 0.006 0.000 2.398 1089 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 1089 N C -0.512 175.000 175.510 0.002 0.000 1.122 1089 N CA 0.404 53.456 53.050 0.004 0.000 0.866 1089 N CB 0.186 38.675 38.487 0.004 0.000 0.970 1089 N HN 0.219 nan 8.380 nan 0.000 0.462 1090 D N 0.310 120.711 120.400 0.001 0.000 2.349 1090 D HA 0.073 4.713 4.640 -0.000 0.000 0.232 1090 D C 1.043 177.345 176.300 0.003 0.000 1.071 1090 D CA -0.354 53.646 54.000 0.000 0.000 0.832 1090 D CB 1.499 42.296 40.800 -0.004 0.000 1.086 1090 D HN -0.032 nan 8.370 nan 0.000 0.504 1091 E N 2.661 122.863 120.200 0.004 0.000 2.070 1091 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 1091 E C 0.966 177.570 176.600 0.007 0.000 1.004 1091 E CA 1.447 57.850 56.400 0.006 0.000 0.805 1091 E CB 0.300 30.004 29.700 0.007 0.000 0.744 1091 E HN 0.642 nan 8.360 nan 0.000 0.451 1092 E N -0.055 120.150 120.200 0.009 0.000 2.072 1092 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 1092 E C 2.290 178.896 176.600 0.010 0.000 0.982 1092 E CA 0.674 57.082 56.400 0.013 0.000 0.803 1092 E CB 0.037 29.750 29.700 0.020 0.000 0.755 1092 E HN 0.314 nan 8.360 nan 0.000 0.453 1093 L N 1.061 122.286 121.223 0.003 0.000 2.093 1093 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 1093 L C 2.334 179.205 176.870 0.001 0.000 1.085 1093 L CA 0.819 55.657 54.840 -0.003 0.000 0.755 1093 L CB -0.297 41.755 42.059 -0.013 0.000 0.904 1093 L HN 0.153 nan 8.230 nan 0.000 0.435 1094 N N 0.526 119.228 118.700 0.003 0.000 2.120 1094 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 1094 N C 1.825 177.339 175.510 0.006 0.000 1.024 1094 N CA 1.481 54.534 53.050 0.004 0.000 0.852 1094 N CB 0.009 38.499 38.487 0.005 0.000 1.003 1094 N HN 0.141 nan 8.380 nan 0.000 0.424 1095 K N -0.295 120.109 120.400 0.007 0.000 2.031 1095 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 1095 K C 1.909 178.514 176.600 0.009 0.000 1.049 1095 K CA 0.930 57.222 56.287 0.008 0.000 0.939 1095 K CB -0.308 32.197 32.500 0.009 0.000 0.717 1095 K HN 0.216 nan 8.250 nan 0.000 0.438 1096 L N 1.336 122.565 121.223 0.010 0.000 2.127 1096 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 1096 L C 1.244 178.120 176.870 0.010 0.000 1.089 1096 L CA 1.694 56.541 54.840 0.011 0.000 0.757 1096 L CB -0.052 42.014 42.059 0.012 0.000 0.899 1096 L HN 0.191 nan 8.230 nan 0.000 0.434 1097 L N -0.746 120.481 121.223 0.008 0.000 3.017 1097 L HA 0.194 4.534 4.340 -0.000 0.000 0.255 1097 L C 1.820 178.695 176.870 0.007 0.000 1.247 1097 L CA 0.448 55.293 54.840 0.008 0.000 1.038 1097 L CB -0.273 41.790 42.059 0.006 0.000 1.380 1097 L HN 0.249 nan 8.230 nan 0.000 0.548 1098 S N -0.798 114.907 115.700 0.008 0.000 2.419 1098 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 1098 S C 1.735 176.339 174.600 0.007 0.000 1.016 1098 S CA 1.104 59.308 58.200 0.007 0.000 0.974 1098 S CB -0.295 62.909 63.200 0.007 0.000 0.786 1098 S HN 0.476 nan 8.310 nan 0.000 0.492 1099 G N 0.548 109.353 108.800 0.008 0.000 3.141 1099 G HA2 0.427 4.387 3.960 -0.000 0.000 0.218 1099 G HA3 0.427 4.387 3.960 -0.000 0.000 0.218 1099 G C 0.054 174.959 174.900 0.008 0.000 1.170 1099 G CA -0.190 44.915 45.100 0.008 0.000 0.769 1099 G HN 0.406 nan 8.290 nan 0.000 0.546 1100 V N 0.797 120.715 119.914 0.008 0.000 2.532 1100 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 1100 V C 0.010 176.108 176.094 0.006 0.000 1.041 1100 V CA -0.379 61.926 62.300 0.008 0.000 0.926 1100 V CB 1.753 33.581 31.823 0.009 0.000 0.992 1100 V HN 0.053 nan 8.190 nan 0.000 0.457 1101 T N 5.616 120.173 114.554 0.006 0.000 2.779 1101 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 1101 T C -0.311 174.391 174.700 0.003 0.000 0.987 1101 T CA -0.279 61.824 62.100 0.004 0.000 0.966 1101 T CB 0.824 69.694 68.868 0.003 0.000 0.933 1101 T HN 0.286 nan 8.240 nan 0.000 0.442 1102 I N 3.290 123.861 120.570 0.001 0.000 2.297 1102 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 1102 I C 1.015 177.129 176.117 -0.005 0.000 1.033 1102 I CA -0.945 60.354 61.300 -0.001 0.000 1.253 1102 I CB 0.172 38.171 38.000 -0.001 0.000 1.396 1102 I HN 0.707 nan 8.210 nan 0.000 0.476 1103 A N 6.902 129.719 122.820 -0.006 0.000 2.567 1103 A HA 0.042 4.362 4.320 -0.000 0.000 0.240 1103 A C 1.022 178.597 177.584 -0.016 0.000 1.053 1103 A CA 0.189 52.221 52.037 -0.009 0.000 0.755 1103 A CB 0.038 19.034 19.000 -0.008 0.000 0.978 1103 A HN 0.797 nan 8.150 nan 0.000 0.507 1104 Q N 0.248 120.038 119.800 -0.017 0.000 2.481 1104 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 1104 Q C 1.009 176.991 176.000 -0.030 0.000 1.157 1104 Q CA 1.262 57.051 55.803 -0.024 0.000 0.935 1104 Q CB -1.978 26.741 28.738 -0.031 0.000 1.338 1104 Q HN 1.247 nan 8.270 nan 0.000 0.494 1105 G N -0.888 107.900 108.800 -0.021 0.000 2.719 1105 G HA2 0.361 4.320 3.960 -0.000 0.000 0.211 1105 G HA3 0.361 4.320 3.960 -0.000 0.000 0.211 1105 G C 0.877 175.770 174.900 -0.012 0.000 1.140 1105 G CA 1.023 46.112 45.100 -0.019 0.000 0.790 1105 G HN 0.898 nan 8.290 nan 0.000 0.529 1106 G N -0.821 107.973 108.800 -0.009 0.000 2.645 1106 G HA2 0.098 4.058 3.960 -0.000 0.000 0.246 1106 G HA3 0.098 4.058 3.960 -0.000 0.000 0.246 1106 G C 0.062 174.962 174.900 0.000 0.000 1.322 1106 G CA 0.720 45.817 45.100 -0.005 0.000 0.898 1106 G HN 1.544 nan 8.290 nan 0.000 0.573 1107 V N -2.729 117.186 119.914 0.003 0.000 3.141 1107 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 1107 V C 0.703 176.802 176.094 0.008 0.000 1.157 1107 V CA -1.323 60.980 62.300 0.005 0.000 1.041 1107 V CB 1.736 33.561 31.823 0.004 0.000 1.071 1107 V HN 1.068 nan 8.190 nan 0.000 0.441 1108 L N 1.706 122.934 121.223 0.008 0.000 2.426 1108 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 1108 L C -2.080 174.795 176.870 0.008 0.000 1.169 1108 L CA -1.294 53.552 54.840 0.010 0.000 0.836 1108 L CB 0.542 42.607 42.059 0.009 0.000 1.112 1108 L HN 0.519 nan 8.230 nan 0.000 0.465 1109 P HA 0.081 nan 4.420 nan 0.000 0.262 1109 P C -0.999 176.304 177.300 0.006 0.000 1.199 1109 P CA 0.296 63.401 63.100 0.007 0.000 0.763 1109 P CB 0.319 32.024 31.700 0.008 0.000 0.790 1110 N N 3.356 122.059 118.700 0.005 0.000 2.697 1110 N HA 0.311 5.051 4.740 -0.000 0.000 0.271 1110 N C -1.941 173.571 175.510 0.004 0.000 1.149 1110 N CA -0.331 52.721 53.050 0.004 0.000 0.939 1110 N CB 0.404 38.893 38.487 0.004 0.000 1.534 1110 N HN -0.020 nan 8.380 nan 0.000 0.556 1111 I N 2.408 122.980 120.570 0.003 0.000 2.389 1111 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 1111 I C 0.032 176.150 176.117 0.002 0.000 0.999 1111 I CA -0.602 60.700 61.300 0.003 0.000 1.129 1111 I CB 1.589 39.590 38.000 0.003 0.000 1.288 1111 I HN 0.352 nan 8.210 nan 0.000 0.444 1112 Q N 4.212 124.013 119.800 0.002 0.000 2.263 1112 Q HA 0.088 4.428 4.340 -0.000 0.000 0.289 1112 Q C 1.347 177.348 176.000 0.002 0.000 1.061 1112 Q CA 0.362 56.166 55.803 0.002 0.000 0.927 1112 Q CB 0.658 29.397 28.738 0.002 0.000 1.154 1112 Q HN 0.858 nan 8.270 nan 0.000 0.378 1113 A N 3.757 126.578 122.820 0.002 0.000 1.903 1113 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 1113 A C 1.897 179.482 177.584 0.002 0.000 1.191 1113 A CA 1.979 54.017 52.037 0.002 0.000 0.638 1113 A CB -0.658 18.343 19.000 0.002 0.000 0.823 1113 A HN 0.576 nan 8.150 nan 0.000 0.451 1114 V N -0.160 119.755 119.914 0.002 0.000 2.982 1114 V HA -0.140 3.980 4.120 -0.000 0.000 0.265 1114 V C 1.922 178.017 176.094 0.001 0.000 1.122 1114 V CA 1.861 64.162 62.300 0.001 0.000 1.143 1114 V CB -0.456 31.368 31.823 0.001 0.000 0.726 1114 V HN 0.561 nan 8.190 nan 0.000 0.507 1115 L N -0.811 120.413 121.223 0.001 0.000 2.477 1115 L HA 0.216 4.555 4.340 -0.000 0.000 0.220 1115 L C 0.904 177.775 176.870 0.001 0.000 1.106 1115 L CA -0.035 54.806 54.840 0.001 0.000 0.851 1115 L CB -0.156 41.904 42.059 0.002 0.000 0.994 1115 L HN 0.188 nan 8.230 nan 0.000 0.462 1116 L N 1.921 123.145 121.223 0.001 0.000 2.461 1116 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 1116 L C -1.461 175.410 176.870 0.001 0.000 1.197 1116 L CA -1.652 53.189 54.840 0.001 0.000 0.836 1116 L CB -0.251 41.809 42.059 0.002 0.000 1.105 1116 L HN -0.036 nan 8.230 nan 0.000 0.477 1117 P HA 0.006 nan 4.420 nan 0.000 0.266 1117 P C -0.573 176.727 177.300 0.001 0.000 1.193 1117 P CA -0.005 63.096 63.100 0.001 0.000 0.770 1117 P CB 0.482 32.183 31.700 0.001 0.000 0.836 1118 K N 0.000 120.401 120.400 0.001 0.000 2.780 1118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 1118 K HN 0.000 nan 8.250 nan 0.000 0.543