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 1s32_1_G DATA FIRST_RESID 1013 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKK 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 1013 K HA 0.000 nan 4.320 nan 0.000 0.191 1013 K C 0.000 176.600 176.600 0.001 0.000 0.988 1013 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1013 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 1014 A N 1.735 124.555 122.820 -0.000 0.000 2.507 1014 A HA 0.331 4.651 4.320 0.000 0.000 0.235 1014 A C -0.344 177.241 177.584 0.001 0.000 1.070 1014 A CA 0.842 52.879 52.037 -0.001 0.000 0.768 1014 A CB 0.129 19.127 19.000 -0.003 0.000 1.011 1014 A HN 0.315 nan 8.150 nan 0.000 0.502 1015 K N 0.586 120.987 120.400 0.002 0.000 2.378 1015 K HA 0.489 4.809 4.320 0.000 0.000 0.252 1015 K C -0.053 176.550 176.600 0.006 0.000 0.931 1015 K CA 0.012 56.302 56.287 0.005 0.000 0.794 1015 K CB 1.324 33.828 32.500 0.007 0.000 1.181 1015 K HN 0.804 nan 8.250 nan 0.000 0.425 1016 T N 1.057 115.616 114.554 0.008 0.000 2.928 1016 T HA 0.134 4.484 4.350 0.000 0.000 0.305 1016 T C 1.022 175.733 174.700 0.018 0.000 1.035 1016 T CA -0.114 61.993 62.100 0.012 0.000 1.145 1016 T CB 0.710 69.586 68.868 0.014 0.000 0.963 1016 T HN 0.650 nan 8.240 nan 0.000 0.545 1017 R N 1.944 122.457 120.500 0.022 0.000 2.127 1017 R HA -0.102 4.238 4.340 0.000 0.000 0.238 1017 R C 2.795 179.119 176.300 0.040 0.000 1.134 1017 R CA 1.549 57.668 56.100 0.032 0.000 0.975 1017 R CB -0.524 29.801 30.300 0.041 0.000 0.865 1017 R HN 0.720 nan 8.270 nan 0.000 0.447 1018 S N 0.605 116.331 115.700 0.044 0.000 2.359 1018 S HA -0.184 4.286 4.470 0.000 0.000 0.224 1018 S C 2.137 176.762 174.600 0.042 0.000 1.035 1018 S CA 1.806 60.038 58.200 0.053 0.000 1.018 1018 S CB -0.271 62.964 63.200 0.059 0.000 0.876 1018 S HN 0.533 nan 8.310 nan 0.000 0.448 1019 S N 2.221 117.940 115.700 0.032 0.000 2.383 1019 S HA -0.114 4.356 4.470 0.000 0.000 0.229 1019 S C 1.813 176.426 174.600 0.021 0.000 1.030 1019 S CA 0.850 59.065 58.200 0.025 0.000 1.002 1019 S CB -0.439 62.772 63.200 0.019 0.000 0.829 1019 S HN 0.416 nan 8.310 nan 0.000 0.467 1020 R N 1.559 122.072 120.500 0.021 0.000 2.081 1020 R HA 0.065 4.405 4.340 0.000 0.000 0.235 1020 R C 2.580 178.891 176.300 0.018 0.000 1.131 1020 R CA 1.396 57.508 56.100 0.019 0.000 0.960 1020 R CB -0.710 29.602 30.300 0.020 0.000 0.856 1020 R HN 0.593 nan 8.270 nan 0.000 0.436 1021 A N 0.145 122.979 122.820 0.023 0.000 2.206 1021 A HA 0.171 4.491 4.320 0.000 0.000 0.211 1021 A C 1.220 178.810 177.584 0.011 0.000 1.158 1021 A CA 0.725 52.772 52.037 0.017 0.000 0.761 1021 A CB -0.118 18.897 19.000 0.025 0.000 0.801 1021 A HN 0.468 nan 8.150 nan 0.000 0.473 1022 G N -0.791 108.019 108.800 0.017 0.000 2.298 1022 G HA2 -0.189 3.771 3.960 0.000 0.000 0.287 1022 G HA3 -0.189 3.771 3.960 0.000 0.000 0.287 1022 G C -0.213 174.700 174.900 0.023 0.000 1.075 1022 G CA 0.554 45.663 45.100 0.015 0.000 0.960 1022 G HN 0.509 nan 8.290 nan 0.000 0.502 1023 L N -1.348 119.900 121.223 0.041 0.000 2.333 1023 L HA 0.540 4.880 4.340 0.000 0.000 0.263 1023 L C 1.144 178.074 176.870 0.100 0.000 1.014 1023 L CA -1.349 53.530 54.840 0.065 0.000 0.820 1023 L CB 1.556 43.660 42.059 0.074 0.000 1.352 1023 L HN -0.020 nan 8.230 nan 0.000 0.421 1024 Q N 0.362 120.255 119.800 0.154 0.000 2.204 1024 Q HA 0.193 4.533 4.340 0.000 0.000 0.198 1024 Q C -0.058 176.089 176.000 0.245 0.000 0.946 1024 Q CA 0.727 56.640 55.803 0.183 0.000 0.859 1024 Q CB 0.153 29.021 28.738 0.217 0.000 0.946 1024 Q HN 0.325 nan 8.270 nan 0.000 0.474 1025 F N 3.596 123.555 119.950 0.015 0.000 2.471 1025 F HA 0.128 4.655 4.527 0.000 0.000 0.353 1025 F C -1.598 174.216 175.800 0.022 0.000 1.113 1025 F CA -2.597 55.414 58.000 0.018 0.000 1.262 1025 F CB 0.200 39.213 39.000 0.021 0.000 1.146 1025 F HN -0.074 nan 8.300 nan 0.000 0.578 1026 P HA 0.026 nan 4.420 nan 0.000 0.267 1026 P C 0.728 178.080 177.300 0.088 0.000 1.328 1026 P CA 0.255 63.382 63.100 0.044 0.000 0.990 1026 P CB 0.665 32.351 31.700 -0.023 0.000 1.168 1027 V N 4.372 124.345 119.914 0.099 0.000 2.332 1027 V HA -0.204 3.916 4.120 0.000 0.000 0.248 1027 V C 2.780 178.945 176.094 0.118 0.000 1.055 1027 V CA 2.739 65.107 62.300 0.113 0.000 1.038 1027 V CB -1.507 30.376 31.823 0.100 0.000 0.651 1027 V HN 0.567 nan 8.190 nan 0.000 0.450 1028 G N -0.487 108.359 108.800 0.077 0.000 2.440 1028 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 1028 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 1028 G C 1.725 176.673 174.900 0.080 0.000 1.154 1028 G CA 1.056 46.190 45.100 0.057 0.000 0.767 1028 G HN 0.456 nan 8.290 nan 0.000 0.552 1029 R N -0.146 120.393 120.500 0.065 0.000 2.066 1029 R HA -0.013 4.327 4.340 0.000 0.000 0.232 1029 R C 2.651 179.007 176.300 0.094 0.000 1.131 1029 R CA 1.382 57.518 56.100 0.061 0.000 0.955 1029 R CB -0.408 29.907 30.300 0.025 0.000 0.851 1029 R HN 0.229 nan 8.270 nan 0.000 0.432 1030 V N 0.997 120.975 119.914 0.107 0.000 2.332 1030 V HA -0.292 3.828 4.120 0.000 0.000 0.248 1030 V C 2.479 178.647 176.094 0.123 0.000 1.055 1030 V CA 2.139 64.504 62.300 0.108 0.000 1.038 1030 V CB -0.897 30.994 31.823 0.113 0.000 0.651 1030 V HN 0.509 nan 8.190 nan 0.000 0.450 1031 H N 0.711 119.813 119.070 0.052 0.000 2.321 1031 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 1031 H C 2.546 177.907 175.328 0.055 0.000 1.087 1031 H CA 2.375 58.453 56.048 0.050 0.000 1.319 1031 H CB -0.071 29.717 29.762 0.042 0.000 1.379 1031 H HN 0.307 nan 8.280 nan 0.000 0.501 1032 R N 0.305 120.964 120.500 0.265 0.000 2.091 1032 R HA -0.098 4.242 4.340 0.000 0.000 0.238 1032 R C 2.703 179.089 176.300 0.142 0.000 1.136 1032 R CA 1.402 57.609 56.100 0.178 0.000 0.959 1032 R CB -0.225 30.136 30.300 0.101 0.000 0.856 1032 R HN 0.310 nan 8.270 nan 0.000 0.437 1033 L N 0.689 121.988 121.223 0.128 0.000 2.141 1033 L HA -0.170 4.170 4.340 0.000 0.000 0.209 1033 L C 2.443 179.432 176.870 0.198 0.000 1.094 1033 L CA 0.846 55.767 54.840 0.135 0.000 0.763 1033 L CB -0.329 41.799 42.059 0.115 0.000 0.908 1033 L HN 0.275 nan 8.230 nan 0.000 0.437 1034 L N -0.381 120.937 121.223 0.158 0.000 2.046 1034 L HA -0.212 4.128 4.340 0.000 0.000 0.208 1034 L C 2.865 179.903 176.870 0.281 0.000 1.077 1034 L CA 1.479 56.444 54.840 0.207 0.000 0.747 1034 L CB -0.344 41.720 42.059 0.009 0.000 0.896 1034 L HN 0.279 nan 8.230 nan 0.000 0.432 1035 R N -0.105 120.486 120.500 0.151 0.000 2.062 1035 R HA -0.065 4.275 4.340 0.000 0.000 0.226 1035 R C 2.165 178.499 176.300 0.056 0.000 1.125 1035 R CA 0.741 56.902 56.100 0.102 0.000 0.966 1035 R CB -0.351 30.008 30.300 0.098 0.000 0.861 1035 R HN 0.207 nan 8.270 nan 0.000 0.433 1036 K N 0.703 121.142 120.400 0.065 0.000 2.281 1036 K HA -0.087 4.233 4.320 0.000 0.000 0.203 1036 K C 1.937 178.518 176.600 -0.031 0.000 1.046 1036 K CA 1.284 57.585 56.287 0.024 0.000 0.938 1036 K CB -0.185 32.339 32.500 0.041 0.000 0.737 1036 K HN 0.374 nan 8.250 nan 0.000 0.458 1037 G N 0.762 109.543 108.800 -0.032 0.000 2.920 1037 G HA2 -0.142 3.818 3.960 0.000 0.000 0.208 1037 G HA3 -0.142 3.818 3.960 0.000 0.000 0.208 1037 G C -0.170 174.332 174.900 -0.662 0.000 1.159 1037 G CA -0.088 44.834 45.100 -0.297 0.000 0.784 1037 G HN 0.393 nan 8.290 nan 0.000 0.535 1038 N N -1.650 116.845 118.700 -0.342 0.000 2.738 1038 N HA -0.212 4.528 4.740 0.000 0.000 0.249 1038 N C 0.337 175.645 175.510 -0.336 0.000 1.047 1038 N CA 0.426 53.316 53.050 -0.267 0.000 0.707 1038 N CB -1.405 36.953 38.487 -0.215 0.000 0.937 1038 N HN 0.544 nan 8.380 nan 0.000 0.545 1039 Y N -0.821 119.476 120.300 -0.006 0.000 2.448 1039 Y HA 0.405 4.955 4.550 -0.000 0.000 0.289 1039 Y C 1.389 177.281 175.900 -0.015 0.000 1.114 1039 Y CA 0.778 58.871 58.100 -0.011 0.000 1.235 1039 Y CB 0.544 38.995 38.460 -0.016 0.000 1.045 1039 Y HN 0.389 nan 8.280 nan 0.000 0.554 1040 A N -0.926 121.955 122.820 0.102 0.000 2.567 1040 A HA 0.354 4.674 4.320 0.000 0.000 0.291 1040 A C 0.213 177.817 177.584 0.033 0.000 1.048 1040 A CA -0.675 51.394 52.037 0.054 0.000 0.661 1040 A CB 0.628 19.659 19.000 0.052 0.000 1.288 1040 A HN -0.071 nan 8.150 nan 0.000 0.424 1041 E N 0.360 120.572 120.200 0.021 0.000 2.051 1041 E HA -0.094 4.256 4.350 0.000 0.000 0.192 1041 E C 0.369 176.984 176.600 0.024 0.000 0.991 1041 E CA 1.269 57.679 56.400 0.018 0.000 0.799 1041 E CB 0.004 29.712 29.700 0.013 0.000 0.748 1041 E HN 0.563 nan 8.360 nan 0.000 0.449 1042 R N -0.406 120.106 120.500 0.021 0.000 2.854 1042 R HA 0.601 4.941 4.340 0.000 0.000 0.271 1042 R C -0.817 175.486 176.300 0.005 0.000 0.996 1042 R CA -0.703 55.410 56.100 0.023 0.000 0.961 1042 R CB 2.294 32.607 30.300 0.021 0.000 1.182 1042 R HN -0.210 nan 8.270 nan 0.000 0.479 1043 V N 1.170 121.080 119.914 -0.007 0.000 2.482 1043 V HA 0.354 4.474 4.120 0.000 0.000 0.295 1043 V C 0.420 176.485 176.094 -0.048 0.000 1.026 1043 V CA -0.929 61.326 62.300 -0.076 0.000 0.856 1043 V CB 1.683 33.365 31.823 -0.235 0.000 1.001 1043 V HN 0.977 nan 8.190 nan 0.000 0.424 1044 G N 2.842 111.620 108.800 -0.037 0.000 2.554 1044 G HA2 0.369 4.329 3.960 0.000 0.000 0.238 1044 G HA3 0.369 4.329 3.960 0.000 0.000 0.238 1044 G C 1.134 176.044 174.900 0.017 0.000 1.259 1044 G CA 0.293 45.392 45.100 -0.003 0.000 0.843 1044 G HN 1.089 nan 8.290 nan 0.000 0.582 1045 A N 1.595 124.454 122.820 0.064 0.000 1.940 1045 A HA 0.013 4.333 4.320 0.000 0.000 0.219 1045 A C 2.557 180.194 177.584 0.089 0.000 1.176 1045 A CA 2.293 54.393 52.037 0.105 0.000 0.631 1045 A CB -0.701 18.352 19.000 0.087 0.000 0.814 1045 A HN 1.085 nan 8.150 nan 0.000 0.446 1046 G N -1.172 107.665 108.800 0.062 0.000 2.572 1046 G HA2 0.187 4.147 3.960 0.000 0.000 0.216 1046 G HA3 0.187 4.147 3.960 0.000 0.000 0.216 1046 G C 1.587 176.537 174.900 0.082 0.000 1.133 1046 G CA 1.116 46.263 45.100 0.078 0.000 0.791 1046 G HN 0.728 nan 8.290 nan 0.000 0.538 1047 A N 2.237 125.069 122.820 0.021 0.000 1.859 1047 A HA -0.048 4.272 4.320 0.000 0.000 0.217 1047 A C 1.009 178.608 177.584 0.025 0.000 1.198 1047 A CA 2.044 54.072 52.037 -0.014 0.000 0.629 1047 A CB -1.245 17.706 19.000 -0.082 0.000 0.830 1047 A HN 0.396 nan 8.150 nan 0.000 0.446 1048 P HA -0.068 nan 4.420 nan 0.000 0.220 1048 P C 1.539 178.901 177.300 0.103 0.000 1.148 1048 P CA 1.379 64.508 63.100 0.048 0.000 0.803 1048 P CB -0.160 31.584 31.700 0.074 0.000 0.782 1049 V N -0.856 119.127 119.914 0.114 0.000 2.323 1049 V HA -0.225 3.895 4.120 0.000 0.000 0.244 1049 V C 2.625 178.784 176.094 0.109 0.000 1.041 1049 V CA 1.548 63.911 62.300 0.104 0.000 1.025 1049 V CB -1.458 30.419 31.823 0.090 0.000 0.656 1049 V HN -0.023 nan 8.190 nan 0.000 0.451 1050 Y N 0.125 120.427 120.300 0.003 0.000 2.145 1050 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 1050 Y C 2.362 178.253 175.900 -0.014 0.000 1.145 1050 Y CA 1.981 60.075 58.100 -0.012 0.000 1.148 1050 Y CB -0.071 38.377 38.460 -0.020 0.000 0.981 1050 Y HN 0.221 nan 8.280 nan 0.000 0.507 1051 L N 0.554 121.928 121.223 0.253 0.000 2.017 1051 L HA -0.150 4.190 4.340 0.000 0.000 0.208 1051 L C 2.441 179.367 176.870 0.094 0.000 1.073 1051 L CA 2.150 57.080 54.840 0.151 0.000 0.745 1051 L CB -1.337 40.764 42.059 0.070 0.000 0.894 1051 L HN 0.260 nan 8.230 nan 0.000 0.432 1052 A N -0.482 122.398 122.820 0.100 0.000 1.908 1052 A HA -0.152 4.168 4.320 0.000 0.000 0.218 1052 A C 2.459 180.044 177.584 0.002 0.000 1.181 1052 A CA 1.997 54.104 52.037 0.117 0.000 0.627 1052 A CB -1.203 17.891 19.000 0.158 0.000 0.818 1052 A HN 0.601 nan 8.150 nan 0.000 0.445 1053 A N -0.666 122.137 122.820 -0.028 0.000 1.902 1053 A HA 0.005 4.325 4.320 0.000 0.000 0.217 1053 A C 2.229 179.747 177.584 -0.110 0.000 1.181 1053 A CA 1.784 53.759 52.037 -0.103 0.000 0.623 1053 A CB -0.886 18.013 19.000 -0.168 0.000 0.818 1053 A HN 0.400 nan 8.150 nan 0.000 0.443 1054 V N 0.201 120.076 119.914 -0.064 0.000 2.358 1054 V HA -0.242 3.878 4.120 0.000 0.000 0.246 1054 V C 2.553 178.628 176.094 -0.031 0.000 1.047 1054 V CA 1.876 64.179 62.300 0.005 0.000 1.035 1054 V CB -0.757 31.110 31.823 0.074 0.000 0.658 1054 V HN 0.567 nan 8.190 nan 0.000 0.452 1055 L N -0.151 121.006 121.223 -0.110 0.000 2.046 1055 L HA -0.207 4.133 4.340 0.000 0.000 0.208 1055 L C 2.584 179.079 176.870 -0.625 0.000 1.077 1055 L CA 2.064 56.773 54.840 -0.219 0.000 0.747 1055 L CB -0.592 41.438 42.059 -0.048 0.000 0.896 1055 L HN 0.437 nan 8.230 nan 0.000 0.432 1056 E N -0.171 119.504 120.200 -0.874 0.000 2.047 1056 E HA -0.287 4.063 4.350 0.000 0.000 0.191 1056 E C 2.246 178.597 176.600 -0.416 0.000 0.987 1056 E CA 1.358 57.148 56.400 -1.016 0.000 0.799 1056 E CB -0.221 29.103 29.700 -0.626 0.000 0.752 1056 E HN 0.433 nan 8.360 nan 0.000 0.449 1057 Y N 1.259 121.373 120.300 -0.310 0.000 2.128 1057 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 1057 Y C 1.899 177.709 175.900 -0.148 0.000 1.154 1057 Y CA 1.748 59.736 58.100 -0.186 0.000 1.149 1057 Y CB -0.384 37.987 38.460 -0.148 0.000 0.976 1057 Y HN 0.042 nan 8.280 nan 0.000 0.505 1058 L N -0.656 120.321 121.223 -0.409 0.000 2.083 1058 L HA -0.236 4.104 4.340 0.000 0.000 0.209 1058 L C 2.358 179.034 176.870 -0.323 0.000 1.083 1058 L CA 1.817 56.403 54.840 -0.424 0.000 0.752 1058 L CB -0.876 41.087 42.059 -0.161 0.000 0.899 1058 L HN 0.251 nan 8.230 nan 0.000 0.433 1059 T N -0.156 114.240 114.554 -0.263 0.000 2.708 1059 T HA -0.189 4.161 4.350 0.000 0.000 0.266 1059 T C 2.009 176.620 174.700 -0.148 0.000 1.037 1059 T CA 1.380 63.393 62.100 -0.146 0.000 1.146 1059 T CB -0.233 68.583 68.868 -0.087 0.000 0.865 1059 T HN 0.461 nan 8.240 nan 0.000 0.435 1060 A N 1.337 124.034 122.820 -0.205 0.000 1.902 1060 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1060 A C 2.204 179.674 177.584 -0.190 0.000 1.181 1060 A CA 2.027 53.970 52.037 -0.156 0.000 0.623 1060 A CB -0.627 18.296 19.000 -0.128 0.000 0.818 1060 A HN 0.463 nan 8.150 nan 0.000 0.443 1061 E N 0.370 120.366 120.200 -0.341 0.000 2.058 1061 E HA -0.157 4.193 4.350 0.000 0.000 0.194 1061 E C 1.731 178.234 176.600 -0.161 0.000 0.997 1061 E CA 1.681 57.904 56.400 -0.295 0.000 0.801 1061 E CB -0.367 29.052 29.700 -0.467 0.000 0.746 1061 E HN 0.646 nan 8.360 nan 0.000 0.450 1062 I N 0.002 120.486 120.570 -0.144 0.000 2.252 1062 I HA -0.232 3.938 4.170 0.000 0.000 0.245 1062 I C 2.289 178.378 176.117 -0.047 0.000 1.102 1062 I CA 0.759 62.013 61.300 -0.076 0.000 1.385 1062 I CB -0.258 37.708 38.000 -0.057 0.000 1.064 1062 I HN 0.142 nan 8.210 nan 0.000 0.414 1063 L N 0.493 121.689 121.223 -0.046 0.000 2.083 1063 L HA -0.218 4.122 4.340 0.000 0.000 0.209 1063 L C 2.607 179.461 176.870 -0.027 0.000 1.083 1063 L CA 1.211 56.039 54.840 -0.021 0.000 0.752 1063 L CB -0.543 41.510 42.059 -0.010 0.000 0.899 1063 L HN 0.261 nan 8.230 nan 0.000 0.433 1064 E N 1.089 121.263 120.200 -0.043 0.000 2.038 1064 E HA -0.223 4.127 4.350 0.000 0.000 0.195 1064 E C 2.123 178.703 176.600 -0.034 0.000 1.000 1064 E CA 1.660 58.037 56.400 -0.038 0.000 0.803 1064 E CB -0.391 29.282 29.700 -0.045 0.000 0.750 1064 E HN 0.381 nan 8.360 nan 0.000 0.448 1065 L N -0.056 121.146 121.223 -0.035 0.000 2.141 1065 L HA -0.059 4.281 4.340 0.000 0.000 0.209 1065 L C 2.547 179.405 176.870 -0.020 0.000 1.094 1065 L CA 1.011 55.836 54.840 -0.026 0.000 0.763 1065 L CB -0.536 41.508 42.059 -0.025 0.000 0.908 1065 L HN 0.257 nan 8.230 nan 0.000 0.437 1066 A N 0.291 123.104 122.820 -0.011 0.000 1.898 1066 A HA -0.074 4.246 4.320 0.000 0.000 0.216 1066 A C 2.421 179.986 177.584 -0.032 0.000 1.181 1066 A CA 1.525 53.569 52.037 0.011 0.000 0.620 1066 A CB -1.188 17.833 19.000 0.035 0.000 0.819 1066 A HN 0.412 nan 8.150 nan 0.000 0.442 1067 G N 0.242 109.019 108.800 -0.038 0.000 2.440 1067 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 1067 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 1067 G C 1.372 176.216 174.900 -0.092 0.000 1.154 1067 G CA 1.146 46.209 45.100 -0.062 0.000 0.767 1067 G HN 0.529 nan 8.290 nan 0.000 0.552 1068 N N 1.347 120.006 118.700 -0.067 0.000 2.166 1068 N HA -0.069 4.671 4.740 0.000 0.000 0.186 1068 N C 2.436 177.891 175.510 -0.090 0.000 1.019 1068 N CA 1.305 54.316 53.050 -0.065 0.000 0.856 1068 N CB -0.579 37.884 38.487 -0.040 0.000 0.993 1068 N HN 0.324 nan 8.380 nan 0.000 0.426 1069 A N 0.810 123.572 122.820 -0.097 0.000 1.933 1069 A HA 0.064 4.384 4.320 0.000 0.000 0.218 1069 A C 2.344 179.756 177.584 -0.287 0.000 1.175 1069 A CA 1.799 53.773 52.037 -0.105 0.000 0.628 1069 A CB -0.728 18.264 19.000 -0.013 0.000 0.814 1069 A HN 0.316 nan 8.150 nan 0.000 0.444 1070 A N -0.228 122.286 122.820 -0.510 0.000 1.873 1070 A HA -0.144 4.176 4.320 0.000 0.000 0.215 1070 A C 2.266 179.659 177.584 -0.318 0.000 1.186 1070 A CA 1.639 53.203 52.037 -0.789 0.000 0.616 1070 A CB -0.522 18.122 19.000 -0.592 0.000 0.823 1070 A HN 0.543 nan 8.150 nan 0.000 0.442 1071 R N -0.217 120.169 120.500 -0.189 0.000 2.083 1071 R HA -0.182 4.158 4.340 0.000 0.000 0.237 1071 R C 1.190 177.442 176.300 -0.079 0.000 1.137 1071 R CA 1.929 57.967 56.100 -0.103 0.000 0.951 1071 R CB -0.452 29.804 30.300 -0.072 0.000 0.851 1071 R HN 0.416 nan 8.270 nan 0.000 0.434 1072 D N 0.374 120.727 120.400 -0.079 0.000 2.265 1072 D HA -0.121 4.519 4.640 0.000 0.000 0.208 1072 D C 0.700 176.981 176.300 -0.032 0.000 0.977 1072 D CA 0.906 54.879 54.000 -0.045 0.000 0.871 1072 D CB -0.204 40.576 40.800 -0.035 0.000 0.925 1072 D HN 0.289 nan 8.370 nan 0.000 0.485 1073 N N 0.676 119.348 118.700 -0.047 0.000 2.235 1073 N HA -0.018 4.722 4.740 0.000 0.000 0.209 1073 N C -0.217 175.293 175.510 -0.000 0.000 1.122 1073 N CA 0.027 53.077 53.050 -0.001 0.000 0.845 1073 N CB 0.573 39.096 38.487 0.061 0.000 1.004 1073 N HN -0.068 nan 8.380 nan 0.000 0.499 1074 K N 0.450 120.836 120.400 -0.023 0.000 3.162 1074 K HA -0.168 4.152 4.320 0.000 0.000 0.268 1074 K C -0.631 175.965 176.600 -0.008 0.000 1.062 1074 K CA 0.794 57.072 56.287 -0.014 0.000 0.769 1074 K CB -1.714 30.785 32.500 -0.001 0.000 1.274 1074 K HN 0.429 nan 8.250 nan 0.000 0.478 1075 K N -0.930 119.452 120.400 -0.028 0.000 2.435 1075 K HA 0.361 4.681 4.320 0.000 0.000 0.251 1075 K C 1.198 177.780 176.600 -0.030 0.000 0.954 1075 K CA -0.179 56.105 56.287 -0.005 0.000 0.820 1075 K CB 1.518 34.052 32.500 0.057 0.000 1.292 1075 K HN 0.136 nan 8.250 nan 0.000 0.436 1076 T N -2.033 112.520 114.554 -0.001 0.000 3.014 1076 T HA 0.099 4.449 4.350 0.000 0.000 0.250 1076 T C 0.640 175.346 174.700 0.010 0.000 1.060 1076 T CA 0.044 62.141 62.100 -0.006 0.000 1.040 1076 T CB 0.206 69.075 68.868 0.001 0.000 0.971 1076 T HN 0.383 nan 8.240 nan 0.000 0.497 1077 R N 1.117 121.642 120.500 0.042 0.000 2.343 1077 R HA 0.561 4.901 4.340 0.000 0.000 0.320 1077 R C -0.847 175.542 176.300 0.148 0.000 0.956 1077 R CA -0.848 55.293 56.100 0.068 0.000 0.836 1077 R CB 0.648 30.983 30.300 0.059 0.000 1.151 1077 R HN 0.308 nan 8.270 nan 0.000 0.450 1078 I N 7.190 127.843 120.570 0.138 0.000 2.533 1078 I HA 0.087 4.257 4.170 0.000 0.000 0.284 1078 I C 0.712 176.943 176.117 0.190 0.000 1.109 1078 I CA 0.162 61.618 61.300 0.260 0.000 1.412 1078 I CB 0.414 38.491 38.000 0.128 0.000 1.396 1078 I HN 0.556 nan 8.210 nan 0.000 0.543 1079 I N 4.284 124.940 120.570 0.143 0.000 3.133 1079 I HA 0.502 4.672 4.170 0.000 0.000 0.311 1079 I C -2.227 173.822 176.117 -0.113 0.000 1.072 1079 I CA -2.406 58.847 61.300 -0.079 0.000 1.015 1079 I CB 1.073 38.958 38.000 -0.193 0.000 1.233 1079 I HN 0.199 nan 8.210 nan 0.000 0.473 1080 P HA -0.177 nan 4.420 nan 0.000 0.216 1080 P C 1.482 178.730 177.300 -0.086 0.000 1.157 1080 P CA 1.270 64.332 63.100 -0.063 0.000 0.880 1080 P CB -0.090 31.579 31.700 -0.053 0.000 0.791 1081 R N -0.375 120.024 120.500 -0.167 0.000 2.119 1081 R HA -0.198 4.142 4.340 0.000 0.000 0.246 1081 R C 2.153 178.396 176.300 -0.095 0.000 1.146 1081 R CA 2.054 58.055 56.100 -0.164 0.000 0.962 1081 R CB -1.445 28.697 30.300 -0.262 0.000 0.863 1081 R HN 0.446 nan 8.270 nan 0.000 0.442 1082 H N -0.603 118.465 119.070 -0.002 0.000 2.423 1082 H HA -0.017 4.539 4.556 -0.000 0.000 0.297 1082 H C 2.159 177.483 175.328 -0.006 0.000 1.075 1082 H CA 1.124 57.169 56.048 -0.004 0.000 1.342 1082 H CB 0.044 29.804 29.762 -0.004 0.000 1.395 1082 H HN 0.107 nan 8.280 nan 0.000 0.530 1083 L N 0.325 121.602 121.223 0.091 0.000 2.093 1083 L HA -0.192 4.148 4.340 0.000 0.000 0.208 1083 L C 2.657 179.545 176.870 0.030 0.000 1.085 1083 L CA 1.107 55.977 54.840 0.049 0.000 0.755 1083 L CB -0.232 41.843 42.059 0.027 0.000 0.904 1083 L HN 0.264 nan 8.230 nan 0.000 0.435 1084 Q N 0.653 120.465 119.800 0.020 0.000 2.046 1084 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 1084 Q C 2.175 178.187 176.000 0.020 0.000 0.975 1084 Q CA 1.712 57.522 55.803 0.012 0.000 0.836 1084 Q CB -0.306 28.432 28.738 -0.000 0.000 0.896 1084 Q HN 0.429 nan 8.270 nan 0.000 0.428 1085 L N -0.054 121.191 121.223 0.035 0.000 2.042 1085 L HA -0.177 4.163 4.340 0.000 0.000 0.210 1085 L C 2.466 179.353 176.870 0.029 0.000 1.076 1085 L CA 1.104 55.967 54.840 0.038 0.000 0.749 1085 L CB -0.796 41.302 42.059 0.065 0.000 0.893 1085 L HN 0.371 nan 8.230 nan 0.000 0.432 1086 A N -0.399 122.440 122.820 0.033 0.000 1.877 1086 A HA -0.136 4.184 4.320 0.000 0.000 0.216 1086 A C 2.333 179.920 177.584 0.006 0.000 1.186 1086 A CA 1.757 53.804 52.037 0.016 0.000 0.620 1086 A CB -0.783 18.226 19.000 0.014 0.000 0.822 1086 A HN 0.173 nan 8.150 nan 0.000 0.443 1087 V N 0.331 120.249 119.914 0.007 0.000 2.270 1087 V HA -0.206 3.914 4.120 0.000 0.000 0.245 1087 V C 2.679 178.775 176.094 0.003 0.000 1.043 1087 V CA 1.989 64.290 62.300 0.001 0.000 1.014 1087 V CB -0.781 31.043 31.823 0.002 0.000 0.645 1087 V HN 0.450 nan 8.190 nan 0.000 0.447 1088 R N 0.618 121.122 120.500 0.006 0.000 2.152 1088 R HA -0.043 4.297 4.340 0.000 0.000 0.232 1088 R C 1.720 178.023 176.300 0.006 0.000 1.117 1088 R CA 0.812 56.916 56.100 0.006 0.000 0.981 1088 R CB -1.047 29.257 30.300 0.007 0.000 0.870 1088 R HN 0.509 nan 8.270 nan 0.000 0.451 1089 N N 1.055 119.759 118.700 0.007 0.000 2.412 1089 N HA -0.068 4.672 4.740 0.000 0.000 0.184 1089 N C -0.516 174.996 175.510 0.003 0.000 1.101 1089 N CA 0.353 53.407 53.050 0.006 0.000 0.881 1089 N CB 0.132 38.624 38.487 0.007 0.000 0.969 1089 N HN 0.213 nan 8.380 nan 0.000 0.459 1090 D N 0.210 120.611 120.400 0.002 0.000 2.349 1090 D HA 0.067 4.707 4.640 0.000 0.000 0.232 1090 D C 1.056 177.358 176.300 0.003 0.000 1.071 1090 D CA -0.391 53.609 54.000 0.001 0.000 0.832 1090 D CB 1.488 42.286 40.800 -0.004 0.000 1.086 1090 D HN -0.010 nan 8.370 nan 0.000 0.504 1091 E N 2.836 123.039 120.200 0.005 0.000 2.086 1091 E HA -0.294 4.056 4.350 0.000 0.000 0.200 1091 E C 0.909 177.513 176.600 0.007 0.000 1.012 1091 E CA 1.553 57.957 56.400 0.006 0.000 0.812 1091 E CB 0.268 29.971 29.700 0.007 0.000 0.743 1091 E HN 0.651 nan 8.360 nan 0.000 0.453 1092 E N 0.160 120.365 120.200 0.009 0.000 2.072 1092 E HA -0.143 4.207 4.350 0.000 0.000 0.190 1092 E C 2.388 178.993 176.600 0.008 0.000 0.982 1092 E CA 0.911 57.318 56.400 0.012 0.000 0.803 1092 E CB -0.060 29.652 29.700 0.020 0.000 0.755 1092 E HN 0.356 nan 8.360 nan 0.000 0.453 1093 L N 1.205 122.429 121.223 0.002 0.000 2.093 1093 L HA -0.173 4.167 4.340 0.000 0.000 0.208 1093 L C 2.414 179.284 176.870 -0.000 0.000 1.085 1093 L CA 0.957 55.794 54.840 -0.004 0.000 0.755 1093 L CB -0.422 41.629 42.059 -0.014 0.000 0.904 1093 L HN 0.161 nan 8.230 nan 0.000 0.435 1094 N N 0.643 119.344 118.700 0.002 0.000 2.104 1094 N HA -0.258 4.482 4.740 0.000 0.000 0.190 1094 N C 1.808 177.321 175.510 0.005 0.000 1.024 1094 N CA 1.555 54.607 53.050 0.003 0.000 0.853 1094 N CB -0.009 38.481 38.487 0.004 0.000 1.008 1094 N HN 0.161 nan 8.380 nan 0.000 0.424 1095 K N -0.344 120.059 120.400 0.006 0.000 2.025 1095 K HA -0.109 4.211 4.320 0.000 0.000 0.207 1095 K C 1.963 178.568 176.600 0.008 0.000 1.049 1095 K CA 1.049 57.340 56.287 0.007 0.000 0.933 1095 K CB -0.347 32.158 32.500 0.009 0.000 0.714 1095 K HN 0.210 nan 8.250 nan 0.000 0.438 1096 L N 1.370 122.599 121.223 0.009 0.000 2.043 1096 L HA -0.123 4.217 4.340 0.000 0.000 0.212 1096 L C 1.306 178.181 176.870 0.008 0.000 1.075 1096 L CA 1.750 56.596 54.840 0.009 0.000 0.752 1096 L CB -0.161 41.903 42.059 0.008 0.000 0.891 1096 L HN 0.207 nan 8.230 nan 0.000 0.432 1097 L N -0.533 120.694 121.223 0.006 0.000 2.912 1097 L HA 0.257 4.597 4.340 0.000 0.000 0.240 1097 L C 1.923 178.796 176.870 0.006 0.000 1.262 1097 L CA 0.251 55.094 54.840 0.006 0.000 1.058 1097 L CB -0.656 41.405 42.059 0.004 0.000 1.383 1097 L HN 0.299 nan 8.230 nan 0.000 0.512 1098 G N 0.335 109.139 108.800 0.007 0.000 2.470 1098 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 1098 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 1098 G C 1.404 176.307 174.900 0.006 0.000 1.121 1098 G CA 0.276 45.380 45.100 0.006 0.000 0.766 1098 G HN 0.376 nan 8.290 nan 0.000 0.553 1099 R N -0.649 119.855 120.500 0.007 0.000 2.700 1099 R HA 0.403 4.743 4.340 0.000 0.000 0.377 1099 R C -1.037 175.268 176.300 0.008 0.000 1.130 1099 R CA -0.198 55.906 56.100 0.007 0.000 1.055 1099 R CB 1.290 31.595 30.300 0.008 0.000 1.387 1099 R HN 0.129 nan 8.270 nan 0.000 0.580 1100 V N 0.508 120.427 119.914 0.007 0.000 2.680 1100 V HA 0.344 4.464 4.120 0.000 0.000 0.309 1100 V C -0.131 175.966 176.094 0.005 0.000 1.052 1100 V CA -0.497 61.807 62.300 0.007 0.000 0.908 1100 V CB 2.437 34.265 31.823 0.008 0.000 1.001 1100 V HN 0.124 nan 8.190 nan 0.000 0.431 1101 T N 6.190 120.747 114.554 0.005 0.000 2.758 1101 T HA 0.563 4.913 4.350 0.000 0.000 0.285 1101 T C -0.182 174.519 174.700 0.002 0.000 0.981 1101 T CA -0.079 62.022 62.100 0.003 0.000 0.965 1101 T CB 0.668 69.537 68.868 0.002 0.000 0.927 1101 T HN 0.374 nan 8.240 nan 0.000 0.448 1102 I N 3.301 123.871 120.570 -0.000 0.000 2.291 1102 I HA 0.366 4.536 4.170 0.000 0.000 0.290 1102 I C 1.007 177.120 176.117 -0.006 0.000 1.050 1102 I CA -0.812 60.487 61.300 -0.002 0.000 1.245 1102 I CB 0.719 38.718 38.000 -0.002 0.000 1.405 1102 I HN 0.677 nan 8.210 nan 0.000 0.478 1103 A N 6.242 129.058 122.820 -0.006 0.000 2.561 1103 A HA 0.026 4.346 4.320 0.000 0.000 0.234 1103 A C 0.977 178.551 177.584 -0.015 0.000 1.055 1103 A CA 0.110 52.141 52.037 -0.009 0.000 0.756 1103 A CB 0.117 19.113 19.000 -0.007 0.000 0.986 1103 A HN 0.827 nan 8.150 nan 0.000 0.505 1104 Q N -0.060 119.729 119.800 -0.018 0.000 2.461 1104 Q HA -0.219 4.121 4.340 0.000 0.000 0.273 1104 Q C 1.041 177.020 176.000 -0.034 0.000 1.163 1104 Q CA 1.322 57.110 55.803 -0.026 0.000 0.929 1104 Q CB -2.037 26.683 28.738 -0.030 0.000 1.334 1104 Q HN 1.235 nan 8.270 nan 0.000 0.499 1105 G N -0.943 107.842 108.800 -0.026 0.000 2.662 1105 G HA2 0.353 4.313 3.960 0.000 0.000 0.212 1105 G HA3 0.353 4.313 3.960 0.000 0.000 0.212 1105 G C 0.889 175.776 174.900 -0.023 0.000 1.141 1105 G CA 0.993 46.076 45.100 -0.027 0.000 0.797 1105 G HN 0.900 nan 8.290 nan 0.000 0.531 1106 G N -0.892 107.897 108.800 -0.017 0.000 2.645 1106 G HA2 0.109 4.069 3.960 0.000 0.000 0.246 1106 G HA3 0.109 4.069 3.960 0.000 0.000 0.246 1106 G C 0.085 174.981 174.900 -0.007 0.000 1.322 1106 G CA 0.748 45.840 45.100 -0.013 0.000 0.898 1106 G HN 1.571 nan 8.290 nan 0.000 0.573 1107 V N -2.746 117.166 119.914 -0.004 0.000 3.158 1107 V HA 0.855 4.975 4.120 0.000 0.000 0.311 1107 V C 0.599 176.695 176.094 0.002 0.000 1.181 1107 V CA -1.249 61.051 62.300 -0.000 0.000 1.054 1107 V CB 1.677 33.500 31.823 -0.000 0.000 1.085 1107 V HN 1.112 nan 8.190 nan 0.000 0.446 1108 L N 1.453 122.679 121.223 0.004 0.000 2.371 1108 L HA 0.461 4.801 4.340 0.000 0.000 0.272 1108 L C -2.138 174.735 176.870 0.005 0.000 1.124 1108 L CA -1.411 53.433 54.840 0.006 0.000 0.816 1108 L CB 0.646 42.709 42.059 0.007 0.000 1.129 1108 L HN 0.514 nan 8.230 nan 0.000 0.448 1109 P HA 0.098 nan 4.420 nan 0.000 0.263 1109 P C -1.003 176.300 177.300 0.005 0.000 1.195 1109 P CA 0.267 63.370 63.100 0.005 0.000 0.762 1109 P CB 0.351 32.054 31.700 0.006 0.000 0.799 1110 N N 3.189 121.892 118.700 0.004 0.000 2.777 1110 N HA 0.299 5.039 4.740 0.000 0.000 0.260 1110 N C -1.897 173.615 175.510 0.003 0.000 1.113 1110 N CA -0.306 52.746 53.050 0.003 0.000 0.996 1110 N CB 0.721 39.209 38.487 0.003 0.000 1.584 1110 N HN 0.116 nan 8.380 nan 0.000 0.573 1111 I N 2.305 122.876 120.570 0.002 0.000 2.418 1111 I HA 0.298 4.468 4.170 0.000 0.000 0.287 1111 I C -0.082 176.037 176.117 0.002 0.000 1.008 1111 I CA -0.942 60.359 61.300 0.002 0.000 1.104 1111 I CB 1.836 39.837 38.000 0.002 0.000 1.264 1111 I HN 0.277 nan 8.210 nan 0.000 0.438 1112 Q N 3.771 123.572 119.800 0.002 0.000 2.263 1112 Q HA -0.014 4.326 4.340 0.000 0.000 0.289 1112 Q C 1.488 177.489 176.000 0.002 0.000 1.061 1112 Q CA 0.252 56.056 55.803 0.002 0.000 0.927 1112 Q CB 0.770 29.509 28.738 0.002 0.000 1.154 1112 Q HN 0.918 nan 8.270 nan 0.000 0.378 1113 S N 1.634 117.335 115.700 0.002 0.000 2.392 1113 S HA -0.199 4.271 4.470 0.000 0.000 0.232 1113 S C 1.636 176.236 174.600 0.001 0.000 1.041 1113 S CA 1.487 59.688 58.200 0.002 0.000 1.026 1113 S CB -0.384 62.817 63.200 0.001 0.000 0.845 1113 S HN 0.490 nan 8.310 nan 0.000 0.465 1114 V N 0.465 120.380 119.914 0.001 0.000 3.026 1114 V HA 0.025 4.145 4.120 0.000 0.000 0.265 1114 V C 1.779 177.874 176.094 0.001 0.000 1.121 1114 V CA 1.248 63.548 62.300 0.001 0.000 1.142 1114 V CB -0.584 31.239 31.823 0.001 0.000 0.730 1114 V HN 0.471 nan 8.190 nan 0.000 0.503 1115 L N -0.497 120.727 121.223 0.001 0.000 2.509 1115 L HA 0.286 4.626 4.340 0.000 0.000 0.222 1115 L C 1.020 177.891 176.870 0.001 0.000 1.123 1115 L CA 0.748 55.589 54.840 0.001 0.000 0.856 1115 L CB -0.477 41.583 42.059 0.001 0.000 0.985 1115 L HN 0.201 nan 8.230 nan 0.000 0.456 1116 L N 1.044 122.268 121.223 0.001 0.000 2.464 1116 L HA 0.173 4.513 4.340 0.000 0.000 0.264 1116 L C -1.390 175.481 176.870 0.001 0.000 1.199 1116 L CA -1.648 53.193 54.840 0.001 0.000 0.818 1116 L CB -0.349 41.711 42.059 0.001 0.000 1.102 1116 L HN 0.060 nan 8.230 nan 0.000 0.473 1117 P HA 0.013 nan 4.420 nan 0.000 0.268 1117 P C -1.161 176.140 177.300 0.001 0.000 1.208 1117 P CA -0.198 62.903 63.100 0.001 0.000 0.777 1117 P CB 0.346 32.047 31.700 0.001 0.000 0.875 1118 K N 1.900 122.301 120.400 0.001 0.000 2.412 1118 K HA 0.049 4.369 4.320 0.000 0.000 0.284 1118 K C 0.741 177.342 176.600 0.001 0.000 1.046 1118 K CA -0.183 56.104 56.287 0.001 0.000 0.999 1118 K CB 0.200 32.700 32.500 0.001 0.000 0.941 1118 K HN 0.311 nan 8.250 nan 0.000 0.474 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