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 1m18_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 0.000 177.590 177.584 0.010 0.000 1.274 1014 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1014 A CB 0.000 19.004 19.000 0.007 0.000 0.831 1015 K N 0.952 121.359 120.400 0.012 0.000 2.139 1015 K HA 0.732 5.052 4.320 0.000 0.000 0.243 1015 K C 0.667 177.278 176.600 0.018 0.000 0.983 1015 K CA 0.048 56.344 56.287 0.014 0.000 0.890 1015 K CB 1.003 33.511 32.500 0.014 0.000 1.090 1015 K HN 0.837 nan 8.250 nan 0.000 0.445 1016 T N -0.227 114.339 114.554 0.020 0.000 2.907 1016 T HA 0.170 4.520 4.350 0.000 0.000 0.298 1016 T C 1.021 175.740 174.700 0.031 0.000 1.017 1016 T CA -0.360 61.755 62.100 0.025 0.000 1.118 1016 T CB 1.006 69.888 68.868 0.025 0.000 0.948 1016 T HN 0.597 nan 8.240 nan 0.000 0.531 1017 R N 1.757 122.281 120.500 0.040 0.000 2.152 1017 R HA -0.070 4.270 4.340 0.000 0.000 0.232 1017 R C 2.552 178.880 176.300 0.047 0.000 1.117 1017 R CA 1.278 57.407 56.100 0.047 0.000 0.981 1017 R CB -0.415 29.923 30.300 0.065 0.000 0.870 1017 R HN 0.694 nan 8.270 nan 0.000 0.451 1018 S N 0.571 116.301 115.700 0.050 0.000 2.371 1018 S HA -0.111 4.359 4.470 0.000 0.000 0.224 1018 S C 2.106 176.731 174.600 0.042 0.000 1.029 1018 S CA 1.532 59.765 58.200 0.055 0.000 0.978 1018 S CB -0.068 63.171 63.200 0.065 0.000 0.833 1018 S HN 0.468 nan 8.310 nan 0.000 0.466 1019 S N 2.266 117.987 115.700 0.035 0.000 2.402 1019 S HA -0.020 4.450 4.470 0.000 0.000 0.229 1019 S C 1.765 176.378 174.600 0.022 0.000 1.021 1019 S CA 0.518 58.734 58.200 0.027 0.000 0.974 1019 S CB -0.361 62.853 63.200 0.022 0.000 0.800 1019 S HN 0.380 nan 8.310 nan 0.000 0.484 1020 R N 1.336 121.849 120.500 0.023 0.000 2.115 1020 R HA 0.124 4.464 4.340 0.000 0.000 0.230 1020 R C 2.454 178.763 176.300 0.015 0.000 1.111 1020 R CA 1.230 57.341 56.100 0.019 0.000 0.976 1020 R CB -0.528 29.785 30.300 0.023 0.000 0.870 1020 R HN 0.591 nan 8.270 nan 0.000 0.445 1021 A N -0.125 122.706 122.820 0.019 0.000 2.132 1021 A HA 0.213 4.533 4.320 0.000 0.000 0.213 1021 A C 1.294 178.880 177.584 0.003 0.000 1.154 1021 A CA 0.774 52.817 52.037 0.010 0.000 0.753 1021 A CB 0.177 19.187 19.000 0.017 0.000 0.826 1021 A HN 0.413 nan 8.150 nan 0.000 0.469 1022 G N -0.863 107.944 108.800 0.013 0.000 2.204 1022 G HA2 -0.166 3.794 3.960 0.000 0.000 0.244 1022 G HA3 -0.166 3.794 3.960 0.000 0.000 0.244 1022 G C -0.191 174.720 174.900 0.019 0.000 1.062 1022 G CA 0.354 45.460 45.100 0.011 0.000 0.798 1022 G HN 0.467 nan 8.290 nan 0.000 0.496 1023 L N -1.032 120.214 121.223 0.038 0.000 2.333 1023 L HA 0.542 4.883 4.340 0.000 0.000 0.269 1023 L C 1.190 178.121 176.870 0.102 0.000 1.010 1023 L CA -1.284 53.594 54.840 0.064 0.000 0.818 1023 L CB 1.563 43.666 42.059 0.073 0.000 1.306 1023 L HN -0.043 nan 8.230 nan 0.000 0.430 1024 Q N 0.566 120.461 119.800 0.158 0.000 2.297 1024 Q HA 0.189 4.529 4.340 0.000 0.000 0.203 1024 Q C -0.102 176.050 176.000 0.253 0.000 0.931 1024 Q CA 0.676 56.590 55.803 0.187 0.000 0.885 1024 Q CB 0.223 29.093 28.738 0.221 0.000 0.991 1024 Q HN 0.345 nan 8.270 nan 0.000 0.498 1025 F N 3.510 123.470 119.950 0.016 0.000 2.484 1025 F HA 0.121 4.648 4.527 0.000 0.000 0.360 1025 F C -1.559 174.255 175.800 0.024 0.000 1.101 1025 F CA -2.688 55.324 58.000 0.020 0.000 1.251 1025 F CB 0.205 39.218 39.000 0.022 0.000 1.132 1025 F HN -0.064 nan 8.300 nan 0.000 0.570 1026 P HA -0.024 nan 4.420 nan 0.000 0.257 1026 P C 0.814 178.171 177.300 0.095 0.000 1.269 1026 P CA 0.349 63.482 63.100 0.054 0.000 1.122 1026 P CB 0.414 32.108 31.700 -0.009 0.000 1.285 1027 V N 4.075 124.051 119.914 0.103 0.000 2.392 1027 V HA -0.205 3.915 4.120 0.000 0.000 0.249 1027 V C 2.732 178.902 176.094 0.128 0.000 1.059 1027 V CA 2.675 65.041 62.300 0.110 0.000 1.051 1027 V CB -1.395 30.484 31.823 0.094 0.000 0.658 1027 V HN 0.555 nan 8.190 nan 0.000 0.455 1028 G N -0.467 108.396 108.800 0.105 0.000 2.421 1028 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 1028 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 1028 G C 1.709 176.671 174.900 0.103 0.000 1.171 1028 G CA 0.925 46.087 45.100 0.104 0.000 0.775 1028 G HN 0.439 nan 8.290 nan 0.000 0.543 1029 R N -0.105 120.439 120.500 0.073 0.000 2.081 1029 R HA -0.042 4.298 4.340 0.000 0.000 0.235 1029 R C 2.625 178.984 176.300 0.097 0.000 1.131 1029 R CA 1.472 57.610 56.100 0.063 0.000 0.960 1029 R CB -0.433 29.886 30.300 0.032 0.000 0.856 1029 R HN 0.235 nan 8.270 nan 0.000 0.436 1030 V N 0.781 120.762 119.914 0.112 0.000 2.392 1030 V HA -0.266 3.854 4.120 0.000 0.000 0.249 1030 V C 2.399 178.585 176.094 0.154 0.000 1.059 1030 V CA 2.089 64.461 62.300 0.120 0.000 1.051 1030 V CB -0.838 31.054 31.823 0.116 0.000 0.658 1030 V HN 0.493 nan 8.190 nan 0.000 0.455 1031 H N 0.833 119.937 119.070 0.055 0.000 2.293 1031 H HA -0.136 4.420 4.556 0.000 0.000 0.300 1031 H C 2.489 177.851 175.328 0.056 0.000 1.082 1031 H CA 2.331 58.410 56.048 0.052 0.000 1.308 1031 H CB -0.166 29.622 29.762 0.044 0.000 1.375 1031 H HN 0.295 nan 8.280 nan 0.000 0.495 1032 R N 0.233 120.848 120.500 0.193 0.000 2.081 1032 R HA -0.079 4.261 4.340 0.000 0.000 0.235 1032 R C 2.652 179.027 176.300 0.124 0.000 1.131 1032 R CA 1.265 57.424 56.100 0.097 0.000 0.960 1032 R CB -0.255 30.067 30.300 0.036 0.000 0.856 1032 R HN 0.324 nan 8.270 nan 0.000 0.436 1033 L N 0.750 122.053 121.223 0.132 0.000 2.083 1033 L HA -0.199 4.141 4.340 0.000 0.000 0.209 1033 L C 2.466 179.468 176.870 0.221 0.000 1.083 1033 L CA 1.094 56.022 54.840 0.145 0.000 0.752 1033 L CB -0.354 41.782 42.059 0.129 0.000 0.899 1033 L HN 0.277 nan 8.230 nan 0.000 0.433 1034 L N -0.717 120.638 121.223 0.220 0.000 2.083 1034 L HA -0.190 4.150 4.340 0.000 0.000 0.209 1034 L C 2.812 179.863 176.870 0.302 0.000 1.083 1034 L CA 1.205 56.212 54.840 0.278 0.000 0.752 1034 L CB -0.378 41.761 42.059 0.134 0.000 0.899 1034 L HN 0.221 nan 8.230 nan 0.000 0.433 1035 R N -0.244 120.384 120.500 0.212 0.000 2.073 1035 R HA -0.068 4.272 4.340 0.000 0.000 0.229 1035 R C 1.982 178.329 176.300 0.078 0.000 1.120 1035 R CA 0.724 56.910 56.100 0.144 0.000 0.967 1035 R CB -0.133 30.238 30.300 0.118 0.000 0.862 1035 R HN 0.136 nan 8.270 nan 0.000 0.436 1036 K N 0.186 120.626 120.400 0.068 0.000 2.504 1036 K HA 0.029 4.349 4.320 0.000 0.000 0.195 1036 K C 1.678 178.245 176.600 -0.054 0.000 1.036 1036 K CA 0.823 57.117 56.287 0.012 0.000 0.984 1036 K CB -0.001 32.512 32.500 0.022 0.000 0.788 1036 K HN 0.298 nan 8.250 nan 0.000 0.488 1037 G N 1.006 109.753 108.800 -0.089 0.000 2.985 1037 G HA2 -0.114 3.846 3.960 0.000 0.000 0.209 1037 G HA3 -0.114 3.846 3.960 0.000 0.000 0.209 1037 G C -0.126 174.317 174.900 -0.761 0.000 1.165 1037 G CA -0.354 44.463 45.100 -0.472 0.000 0.776 1037 G HN 0.393 nan 8.290 nan 0.000 0.541 1038 N N -1.303 117.179 118.700 -0.363 0.000 2.708 1038 N HA -0.208 4.532 4.740 0.000 0.000 0.255 1038 N C 0.040 175.370 175.510 -0.299 0.000 1.046 1038 N CA 0.386 53.286 53.050 -0.250 0.000 0.715 1038 N CB -1.111 37.253 38.487 -0.204 0.000 0.895 1038 N HN 0.449 nan 8.380 nan 0.000 0.545 1039 Y N -0.846 119.463 120.300 0.014 0.000 2.503 1039 Y HA 0.557 5.107 4.550 0.000 0.000 0.277 1039 Y C 1.312 177.215 175.900 0.005 0.000 1.102 1039 Y CA 0.738 58.843 58.100 0.009 0.000 1.261 1039 Y CB 0.636 39.102 38.460 0.009 0.000 1.096 1039 Y HN 0.440 nan 8.280 nan 0.000 0.546 1040 A N -0.915 121.987 122.820 0.136 0.000 2.544 1040 A HA 0.405 4.725 4.320 0.000 0.000 0.291 1040 A C 0.258 177.876 177.584 0.057 0.000 1.055 1040 A CA -0.590 51.494 52.037 0.079 0.000 0.651 1040 A CB 0.361 19.406 19.000 0.076 0.000 1.296 1040 A HN -0.092 nan 8.150 nan 0.000 0.431 1041 E N 0.076 120.300 120.200 0.040 0.000 2.106 1041 E HA -0.055 4.295 4.350 0.000 0.000 0.192 1041 E C 0.322 176.948 176.600 0.042 0.000 0.984 1041 E CA 1.190 57.610 56.400 0.033 0.000 0.806 1041 E CB 0.021 29.735 29.700 0.023 0.000 0.750 1041 E HN 0.510 nan 8.360 nan 0.000 0.458 1042 R N -0.754 119.773 120.500 0.046 0.000 2.837 1042 R HA 0.592 4.932 4.340 0.000 0.000 0.271 1042 R C -1.027 175.305 176.300 0.053 0.000 0.993 1042 R CA -0.680 55.451 56.100 0.052 0.000 0.931 1042 R CB 2.423 32.746 30.300 0.038 0.000 1.206 1042 R HN -0.225 nan 8.270 nan 0.000 0.474 1043 V N 1.277 121.228 119.914 0.062 0.000 2.483 1043 V HA 0.450 4.570 4.120 0.000 0.000 0.297 1043 V C 0.447 176.531 176.094 -0.016 0.000 1.027 1043 V CA -0.824 61.488 62.300 0.020 0.000 0.855 1043 V CB 1.770 33.610 31.823 0.028 0.000 0.995 1043 V HN 0.952 nan 8.190 nan 0.000 0.424 1044 G N 2.849 111.624 108.800 -0.042 0.000 2.614 1044 G HA2 0.366 4.326 3.960 0.000 0.000 0.239 1044 G HA3 0.366 4.326 3.960 0.000 0.000 0.239 1044 G C 1.104 175.952 174.900 -0.086 0.000 1.240 1044 G CA 0.287 45.362 45.100 -0.041 0.000 0.842 1044 G HN 1.068 nan 8.290 nan 0.000 0.584 1045 A N 0.770 123.566 122.820 -0.039 0.000 1.969 1045 A HA 0.107 4.427 4.320 0.000 0.000 0.218 1045 A C 2.504 180.053 177.584 -0.058 0.000 1.169 1045 A CA 2.087 54.101 52.037 -0.038 0.000 0.635 1045 A CB -0.570 18.444 19.000 0.024 0.000 0.810 1045 A HN 1.029 nan 8.150 nan 0.000 0.445 1046 G N -0.997 107.785 108.800 -0.030 0.000 2.551 1046 G HA2 0.195 4.155 3.960 0.000 0.000 0.216 1046 G HA3 0.195 4.155 3.960 0.000 0.000 0.216 1046 G C 1.593 176.495 174.900 0.003 0.000 1.137 1046 G CA 1.054 46.156 45.100 0.003 0.000 0.798 1046 G HN 0.687 nan 8.290 nan 0.000 0.536 1047 A N 2.225 125.010 122.820 -0.059 0.000 1.873 1047 A HA -0.069 4.251 4.320 0.000 0.000 0.218 1047 A C 1.001 178.561 177.584 -0.039 0.000 1.193 1047 A CA 2.094 54.090 52.037 -0.069 0.000 0.629 1047 A CB -1.239 17.694 19.000 -0.111 0.000 0.826 1047 A HN 0.408 nan 8.150 nan 0.000 0.447 1048 P HA -0.063 nan 4.420 nan 0.000 0.220 1048 P C 1.569 178.889 177.300 0.034 0.000 1.148 1048 P CA 1.349 64.422 63.100 -0.044 0.000 0.803 1048 P CB -0.179 31.451 31.700 -0.116 0.000 0.782 1049 V N -0.724 119.213 119.914 0.038 0.000 2.270 1049 V HA -0.241 3.879 4.120 0.000 0.000 0.245 1049 V C 2.615 178.753 176.094 0.073 0.000 1.043 1049 V CA 1.658 63.991 62.300 0.055 0.000 1.014 1049 V CB -1.547 30.302 31.823 0.043 0.000 0.645 1049 V HN -0.051 nan 8.190 nan 0.000 0.447 1050 Y N 0.313 120.596 120.300 -0.028 0.000 2.097 1050 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 1050 Y C 2.311 178.194 175.900 -0.028 0.000 1.152 1050 Y CA 1.997 60.077 58.100 -0.032 0.000 1.136 1050 Y CB -0.424 38.011 38.460 -0.041 0.000 0.975 1050 Y HN 0.187 nan 8.280 nan 0.000 0.498 1051 L N 0.344 121.709 121.223 0.237 0.000 2.012 1051 L HA -0.160 4.180 4.340 0.000 0.000 0.210 1051 L C 2.397 179.321 176.870 0.090 0.000 1.073 1051 L CA 2.258 57.183 54.840 0.142 0.000 0.748 1051 L CB -1.441 40.657 42.059 0.065 0.000 0.891 1051 L HN 0.256 nan 8.230 nan 0.000 0.431 1052 A N -0.649 122.223 122.820 0.087 0.000 1.902 1052 A HA -0.087 4.233 4.320 0.000 0.000 0.217 1052 A C 2.457 180.039 177.584 -0.003 0.000 1.181 1052 A CA 1.867 53.965 52.037 0.100 0.000 0.623 1052 A CB -1.169 17.915 19.000 0.140 0.000 0.818 1052 A HN 0.583 nan 8.150 nan 0.000 0.443 1053 A N -0.546 122.254 122.820 -0.032 0.000 1.877 1053 A HA -0.028 4.292 4.320 0.000 0.000 0.216 1053 A C 2.236 179.756 177.584 -0.106 0.000 1.186 1053 A CA 1.835 53.812 52.037 -0.100 0.000 0.620 1053 A CB -1.008 17.897 19.000 -0.158 0.000 0.822 1053 A HN 0.399 nan 8.150 nan 0.000 0.443 1054 V N 0.160 120.036 119.914 -0.064 0.000 2.332 1054 V HA -0.268 3.852 4.120 0.000 0.000 0.248 1054 V C 2.553 178.635 176.094 -0.019 0.000 1.055 1054 V CA 2.029 64.332 62.300 0.006 0.000 1.038 1054 V CB -0.726 31.148 31.823 0.084 0.000 0.651 1054 V HN 0.576 nan 8.190 nan 0.000 0.450 1055 L N -0.290 120.881 121.223 -0.087 0.000 2.141 1055 L HA -0.174 4.166 4.340 0.000 0.000 0.209 1055 L C 2.539 179.082 176.870 -0.545 0.000 1.094 1055 L CA 1.786 56.523 54.840 -0.172 0.000 0.763 1055 L CB -0.487 41.568 42.059 -0.006 0.000 0.908 1055 L HN 0.453 nan 8.230 nan 0.000 0.437 1056 E N -0.210 119.527 120.200 -0.773 0.000 2.072 1056 E HA -0.265 4.085 4.350 0.000 0.000 0.190 1056 E C 2.231 178.590 176.600 -0.402 0.000 0.982 1056 E CA 0.985 56.781 56.400 -1.008 0.000 0.803 1056 E CB -0.168 29.118 29.700 -0.691 0.000 0.755 1056 E HN 0.414 nan 8.360 nan 0.000 0.453 1057 Y N 1.457 121.576 120.300 -0.302 0.000 2.128 1057 Y HA -0.229 4.322 4.550 0.000 0.000 0.284 1057 Y C 1.890 177.703 175.900 -0.145 0.000 1.154 1057 Y CA 1.813 59.804 58.100 -0.182 0.000 1.149 1057 Y CB -0.438 37.937 38.460 -0.143 0.000 0.976 1057 Y HN 0.042 nan 8.280 nan 0.000 0.505 1058 L N -0.733 120.257 121.223 -0.388 0.000 2.083 1058 L HA -0.241 4.100 4.340 0.000 0.000 0.209 1058 L C 2.370 179.059 176.870 -0.302 0.000 1.083 1058 L CA 1.851 56.447 54.840 -0.407 0.000 0.752 1058 L CB -0.903 41.057 42.059 -0.164 0.000 0.899 1058 L HN 0.236 nan 8.230 nan 0.000 0.433 1059 T N -0.209 114.197 114.554 -0.247 0.000 2.746 1059 T HA -0.176 4.174 4.350 0.000 0.000 0.267 1059 T C 1.977 176.598 174.700 -0.131 0.000 1.039 1059 T CA 1.371 63.391 62.100 -0.133 0.000 1.142 1059 T CB -0.193 68.630 68.868 -0.075 0.000 0.866 1059 T HN 0.460 nan 8.240 nan 0.000 0.444 1060 A N 1.253 123.960 122.820 -0.187 0.000 1.930 1060 A HA -0.069 4.251 4.320 0.000 0.000 0.217 1060 A C 2.168 179.651 177.584 -0.168 0.000 1.175 1060 A CA 1.885 53.842 52.037 -0.134 0.000 0.627 1060 A CB -0.556 18.383 19.000 -0.101 0.000 0.815 1060 A HN 0.487 nan 8.150 nan 0.000 0.443 1061 E N 0.419 120.431 120.200 -0.312 0.000 2.085 1061 E HA -0.160 4.190 4.350 0.000 0.000 0.194 1061 E C 1.668 178.173 176.600 -0.158 0.000 0.994 1061 E CA 1.642 57.869 56.400 -0.288 0.000 0.801 1061 E CB -0.336 29.070 29.700 -0.491 0.000 0.743 1061 E HN 0.654 nan 8.360 nan 0.000 0.453 1062 I N -0.066 120.422 120.570 -0.136 0.000 2.333 1062 I HA -0.192 3.978 4.170 0.000 0.000 0.246 1062 I C 2.231 178.323 176.117 -0.041 0.000 1.106 1062 I CA 0.583 61.840 61.300 -0.072 0.000 1.411 1062 I CB -0.203 37.765 38.000 -0.054 0.000 1.082 1062 I HN 0.160 nan 8.210 nan 0.000 0.420 1063 L N 0.547 121.747 121.223 -0.038 0.000 2.046 1063 L HA -0.234 4.106 4.340 0.000 0.000 0.208 1063 L C 2.615 179.474 176.870 -0.019 0.000 1.077 1063 L CA 1.436 56.268 54.840 -0.014 0.000 0.747 1063 L CB -0.573 41.485 42.059 -0.003 0.000 0.896 1063 L HN 0.264 nan 8.230 nan 0.000 0.432 1064 E N 0.980 121.159 120.200 -0.034 0.000 2.038 1064 E HA -0.228 4.122 4.350 0.000 0.000 0.195 1064 E C 2.141 178.725 176.600 -0.027 0.000 1.000 1064 E CA 1.608 57.990 56.400 -0.030 0.000 0.803 1064 E CB -0.331 29.347 29.700 -0.036 0.000 0.750 1064 E HN 0.386 nan 8.360 nan 0.000 0.448 1065 L N -0.130 121.075 121.223 -0.030 0.000 2.141 1065 L HA -0.049 4.291 4.340 0.000 0.000 0.209 1065 L C 2.533 179.395 176.870 -0.013 0.000 1.094 1065 L CA 0.972 55.799 54.840 -0.021 0.000 0.763 1065 L CB -0.512 41.535 42.059 -0.021 0.000 0.908 1065 L HN 0.243 nan 8.230 nan 0.000 0.437 1066 A N 0.361 123.179 122.820 -0.004 0.000 1.897 1066 A HA -0.035 4.285 4.320 0.000 0.000 0.215 1066 A C 2.431 180.004 177.584 -0.020 0.000 1.181 1066 A CA 1.392 53.441 52.037 0.021 0.000 0.620 1066 A CB -1.157 17.872 19.000 0.048 0.000 0.821 1066 A HN 0.398 nan 8.150 nan 0.000 0.443 1067 G N 0.479 109.264 108.800 -0.026 0.000 2.446 1067 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 1067 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 1067 G C 1.365 176.219 174.900 -0.078 0.000 1.168 1067 G CA 1.216 46.287 45.100 -0.048 0.000 0.771 1067 G HN 0.529 nan 8.290 nan 0.000 0.551 1068 N N 1.348 120.013 118.700 -0.057 0.000 2.149 1068 N HA -0.082 4.658 4.740 0.000 0.000 0.188 1068 N C 2.402 177.861 175.510 -0.085 0.000 1.019 1068 N CA 1.345 54.360 53.050 -0.058 0.000 0.857 1068 N CB -0.591 37.874 38.487 -0.036 0.000 0.997 1068 N HN 0.342 nan 8.380 nan 0.000 0.426 1069 A N 0.774 123.540 122.820 -0.091 0.000 1.930 1069 A HA 0.076 4.396 4.320 0.000 0.000 0.217 1069 A C 2.351 179.754 177.584 -0.303 0.000 1.175 1069 A CA 1.743 53.715 52.037 -0.108 0.000 0.627 1069 A CB -0.744 18.246 19.000 -0.016 0.000 0.815 1069 A HN 0.314 nan 8.150 nan 0.000 0.443 1070 A N -0.126 122.420 122.820 -0.455 0.000 1.858 1070 A HA -0.182 4.138 4.320 0.000 0.000 0.216 1070 A C 2.266 179.667 177.584 -0.305 0.000 1.190 1070 A CA 1.785 53.422 52.037 -0.667 0.000 0.617 1070 A CB -0.563 18.195 19.000 -0.403 0.000 0.827 1070 A HN 0.531 nan 8.150 nan 0.000 0.443 1071 R N -0.488 119.907 120.500 -0.176 0.000 2.091 1071 R HA -0.174 4.167 4.340 0.000 0.000 0.238 1071 R C 1.274 177.527 176.300 -0.079 0.000 1.136 1071 R CA 1.809 57.849 56.100 -0.100 0.000 0.959 1071 R CB -0.373 29.886 30.300 -0.068 0.000 0.856 1071 R HN 0.445 nan 8.270 nan 0.000 0.437 1072 D N 0.039 120.391 120.400 -0.080 0.000 2.263 1072 D HA -0.118 4.522 4.640 0.000 0.000 0.208 1072 D C 0.822 177.099 176.300 -0.039 0.000 0.971 1072 D CA 0.934 54.905 54.000 -0.049 0.000 0.867 1072 D CB -0.172 40.605 40.800 -0.038 0.000 0.929 1072 D HN 0.355 nan 8.370 nan 0.000 0.492 1073 N N 0.533 119.197 118.700 -0.060 0.000 2.280 1073 N HA -0.024 4.716 4.740 0.000 0.000 0.192 1073 N C -0.157 175.343 175.510 -0.017 0.000 1.109 1073 N CA 0.055 53.092 53.050 -0.022 0.000 0.855 1073 N CB 0.662 39.156 38.487 0.013 0.000 0.974 1073 N HN -0.065 nan 8.380 nan 0.000 0.482 1074 K N 0.471 120.850 120.400 -0.035 0.000 3.192 1074 K HA -0.135 4.185 4.320 0.000 0.000 0.278 1074 K C -0.632 175.958 176.600 -0.017 0.000 1.164 1074 K CA 0.857 57.131 56.287 -0.022 0.000 0.816 1074 K CB -1.761 30.735 32.500 -0.007 0.000 1.256 1074 K HN 0.392 nan 8.250 nan 0.000 0.497 1075 K N -0.579 119.799 120.400 -0.038 0.000 2.328 1075 K HA 0.390 4.710 4.320 0.000 0.000 0.246 1075 K C 1.243 177.820 176.600 -0.038 0.000 0.955 1075 K CA -0.070 56.209 56.287 -0.014 0.000 0.817 1075 K CB 1.423 33.946 32.500 0.038 0.000 1.208 1075 K HN 0.142 nan 8.250 nan 0.000 0.432 1076 T N -2.083 112.467 114.554 -0.008 0.000 3.001 1076 T HA 0.104 4.454 4.350 0.000 0.000 0.251 1076 T C 0.580 175.284 174.700 0.006 0.000 1.040 1076 T CA -0.109 61.984 62.100 -0.011 0.000 0.985 1076 T CB 0.163 69.029 68.868 -0.003 0.000 1.011 1076 T HN 0.400 nan 8.240 nan 0.000 0.509 1077 R N 1.237 121.759 120.500 0.037 0.000 2.255 1077 R HA 0.556 4.896 4.340 0.000 0.000 0.326 1077 R C -0.819 175.564 176.300 0.138 0.000 0.986 1077 R CA -0.822 55.316 56.100 0.064 0.000 0.847 1077 R CB 0.403 30.738 30.300 0.059 0.000 1.111 1077 R HN 0.303 nan 8.270 nan 0.000 0.452 1078 I N 7.221 127.869 120.570 0.130 0.000 2.587 1078 I HA 0.059 4.229 4.170 0.000 0.000 0.284 1078 I C 0.595 176.823 176.117 0.186 0.000 1.134 1078 I CA 0.229 61.677 61.300 0.246 0.000 1.410 1078 I CB 0.424 38.501 38.000 0.128 0.000 1.392 1078 I HN 0.565 nan 8.210 nan 0.000 0.545 1079 I N 4.455 125.113 120.570 0.148 0.000 3.023 1079 I HA 0.499 4.669 4.170 0.000 0.000 0.312 1079 I C -2.209 173.816 176.117 -0.153 0.000 1.056 1079 I CA -2.399 58.839 61.300 -0.102 0.000 1.033 1079 I CB 1.075 38.944 38.000 -0.218 0.000 1.233 1079 I HN 0.222 nan 8.210 nan 0.000 0.462 1080 P HA -0.190 nan 4.420 nan 0.000 0.217 1080 P C 1.421 178.657 177.300 -0.107 0.000 1.148 1080 P CA 1.338 64.390 63.100 -0.080 0.000 0.828 1080 P CB -0.027 31.637 31.700 -0.059 0.000 0.783 1081 R N -0.226 120.150 120.500 -0.206 0.000 2.105 1081 R HA -0.181 4.159 4.340 0.000 0.000 0.239 1081 R C 2.017 178.255 176.300 -0.103 0.000 1.135 1081 R CA 1.907 57.899 56.100 -0.180 0.000 0.967 1081 R CB -1.603 28.550 30.300 -0.244 0.000 0.861 1081 R HN 0.361 nan 8.270 nan 0.000 0.442 1082 H N -0.606 118.463 119.070 -0.002 0.000 2.423 1082 H HA 0.014 4.570 4.556 0.000 0.000 0.297 1082 H C 1.870 177.195 175.328 -0.005 0.000 1.075 1082 H CA 1.315 57.361 56.048 -0.003 0.000 1.342 1082 H CB 0.015 29.775 29.762 -0.003 0.000 1.395 1082 H HN 0.122 nan 8.280 nan 0.000 0.530 1083 L N 0.349 121.621 121.223 0.082 0.000 2.093 1083 L HA -0.170 4.170 4.340 0.000 0.000 0.208 1083 L C 2.624 179.509 176.870 0.026 0.000 1.085 1083 L CA 0.992 55.858 54.840 0.044 0.000 0.755 1083 L CB -0.279 41.794 42.059 0.022 0.000 0.904 1083 L HN 0.237 nan 8.230 nan 0.000 0.435 1084 Q N 0.845 120.654 119.800 0.014 0.000 2.084 1084 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 1084 Q C 2.151 178.162 176.000 0.018 0.000 0.978 1084 Q CA 1.718 57.526 55.803 0.008 0.000 0.844 1084 Q CB -0.305 28.431 28.738 -0.003 0.000 0.898 1084 Q HN 0.456 nan 8.270 nan 0.000 0.426 1085 L N -0.288 120.956 121.223 0.035 0.000 2.093 1085 L HA -0.108 4.232 4.340 0.000 0.000 0.208 1085 L C 2.383 179.270 176.870 0.028 0.000 1.085 1085 L CA 0.969 55.832 54.840 0.038 0.000 0.755 1085 L CB -0.691 41.405 42.059 0.063 0.000 0.904 1085 L HN 0.338 nan 8.230 nan 0.000 0.435 1086 A N -0.476 122.362 122.820 0.030 0.000 1.898 1086 A HA -0.111 4.209 4.320 0.000 0.000 0.216 1086 A C 2.310 179.896 177.584 0.004 0.000 1.181 1086 A CA 1.512 53.557 52.037 0.014 0.000 0.620 1086 A CB -0.641 18.366 19.000 0.012 0.000 0.819 1086 A HN 0.173 nan 8.150 nan 0.000 0.442 1087 V N 0.203 120.120 119.914 0.005 0.000 2.283 1087 V HA -0.172 3.948 4.120 0.000 0.000 0.243 1087 V C 2.659 178.754 176.094 0.002 0.000 1.039 1087 V CA 1.841 64.140 62.300 -0.001 0.000 1.016 1087 V CB -0.741 31.082 31.823 -0.000 0.000 0.650 1087 V HN 0.428 nan 8.190 nan 0.000 0.449 1088 R N 0.671 121.174 120.500 0.005 0.000 2.148 1088 R HA -0.019 4.321 4.340 0.000 0.000 0.227 1088 R C 1.740 178.043 176.300 0.005 0.000 1.103 1088 R CA 0.784 56.886 56.100 0.005 0.000 0.983 1088 R CB -1.061 29.243 30.300 0.006 0.000 0.874 1088 R HN 0.506 nan 8.270 nan 0.000 0.451 1089 N N 1.095 119.799 118.700 0.006 0.000 2.467 1089 N HA -0.075 4.665 4.740 0.000 0.000 0.184 1089 N C -0.502 175.010 175.510 0.003 0.000 1.106 1089 N CA 0.379 53.432 53.050 0.005 0.000 0.892 1089 N CB 0.115 38.606 38.487 0.006 0.000 0.969 1089 N HN 0.241 nan 8.380 nan 0.000 0.454 1090 D N 0.385 120.786 120.400 0.001 0.000 2.414 1090 D HA 0.080 4.720 4.640 0.000 0.000 0.232 1090 D C 1.012 177.312 176.300 0.001 0.000 1.070 1090 D CA -0.389 53.611 54.000 -0.000 0.000 0.839 1090 D CB 1.407 42.204 40.800 -0.005 0.000 1.079 1090 D HN -0.079 nan 8.370 nan 0.000 0.521 1091 E N 2.702 122.904 120.200 0.004 0.000 2.086 1091 E HA -0.285 4.065 4.350 0.000 0.000 0.200 1091 E C 0.911 177.514 176.600 0.006 0.000 1.012 1091 E CA 1.505 57.908 56.400 0.005 0.000 0.812 1091 E CB 0.322 30.025 29.700 0.006 0.000 0.743 1091 E HN 0.665 nan 8.360 nan 0.000 0.453 1092 E N 0.061 120.265 120.200 0.007 0.000 2.072 1092 E HA -0.149 4.201 4.350 0.000 0.000 0.191 1092 E C 2.384 178.987 176.600 0.005 0.000 0.985 1092 E CA 0.701 57.107 56.400 0.010 0.000 0.801 1092 E CB -0.067 29.643 29.700 0.017 0.000 0.750 1092 E HN 0.313 nan 8.360 nan 0.000 0.452 1093 L N 1.195 122.417 121.223 -0.002 0.000 2.141 1093 L HA -0.163 4.177 4.340 0.000 0.000 0.209 1093 L C 2.374 179.242 176.870 -0.003 0.000 1.094 1093 L CA 0.888 55.723 54.840 -0.008 0.000 0.763 1093 L CB -0.325 41.723 42.059 -0.019 0.000 0.908 1093 L HN 0.146 nan 8.230 nan 0.000 0.437 1094 N N 0.524 119.224 118.700 -0.000 0.000 2.166 1094 N HA -0.252 4.488 4.740 0.000 0.000 0.186 1094 N C 1.820 177.332 175.510 0.003 0.000 1.019 1094 N CA 1.456 54.507 53.050 0.002 0.000 0.856 1094 N CB 0.018 38.507 38.487 0.003 0.000 0.993 1094 N HN 0.170 nan 8.380 nan 0.000 0.426 1095 K N -0.199 120.204 120.400 0.005 0.000 2.031 1095 K HA -0.101 4.220 4.320 0.000 0.000 0.205 1095 K C 1.969 178.573 176.600 0.007 0.000 1.049 1095 K CA 1.006 57.297 56.287 0.006 0.000 0.939 1095 K CB -0.357 32.148 32.500 0.008 0.000 0.717 1095 K HN 0.210 nan 8.250 nan 0.000 0.438 1096 L N 1.407 122.634 121.223 0.007 0.000 2.081 1096 L HA -0.119 4.221 4.340 0.000 0.000 0.212 1096 L C 1.281 178.155 176.870 0.007 0.000 1.080 1096 L CA 1.708 56.553 54.840 0.008 0.000 0.754 1096 L CB -0.106 41.957 42.059 0.006 0.000 0.893 1096 L HN 0.227 nan 8.230 nan 0.000 0.433 1097 L N -0.700 120.526 121.223 0.004 0.000 2.984 1097 L HA 0.262 4.602 4.340 0.000 0.000 0.246 1097 L C 1.922 178.795 176.870 0.005 0.000 1.268 1097 L CA 0.270 55.113 54.840 0.005 0.000 1.054 1097 L CB -0.621 41.440 42.059 0.003 0.000 1.393 1097 L HN 0.286 nan 8.230 nan 0.000 0.532 1098 G N 0.489 109.292 108.800 0.006 0.000 2.462 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 1.317 176.220 174.900 0.006 0.000 1.121 1098 G CA 0.336 45.439 45.100 0.006 0.000 0.758 1098 G HN 0.373 nan 8.290 nan 0.000 0.559 1099 R N -0.404 120.100 120.500 0.007 0.000 2.776 1099 R HA 0.388 4.728 4.340 0.000 0.000 0.391 1099 R C -1.252 175.052 176.300 0.007 0.000 1.116 1099 R CA -0.158 55.946 56.100 0.007 0.000 1.056 1099 R CB 1.409 31.714 30.300 0.008 0.000 1.369 1099 R HN 0.120 nan 8.270 nan 0.000 0.590 1100 V N 0.491 120.409 119.914 0.006 0.000 2.735 1100 V HA 0.377 4.497 4.120 0.000 0.000 0.310 1100 V C -0.038 176.059 176.094 0.005 0.000 1.061 1100 V CA -0.545 61.759 62.300 0.007 0.000 0.913 1100 V CB 2.468 34.295 31.823 0.007 0.000 1.005 1100 V HN 0.144 nan 8.190 nan 0.000 0.428 1101 T N 5.629 120.186 114.554 0.004 0.000 2.770 1101 T HA 0.576 4.926 4.350 0.000 0.000 0.283 1101 T C -0.235 174.466 174.700 0.001 0.000 0.988 1101 T CA -0.129 61.972 62.100 0.002 0.000 0.957 1101 T CB 0.776 69.645 68.868 0.001 0.000 0.930 1101 T HN 0.374 nan 8.240 nan 0.000 0.443 1102 I N 3.263 123.833 120.570 -0.001 0.000 2.312 1102 I HA 0.380 4.550 4.170 0.000 0.000 0.291 1102 I C 1.007 177.119 176.117 -0.007 0.000 1.031 1102 I CA -0.765 60.533 61.300 -0.003 0.000 1.293 1102 I CB 0.838 38.836 38.000 -0.004 0.000 1.403 1102 I HN 0.660 nan 8.210 nan 0.000 0.484 1103 A N 6.229 129.045 122.820 -0.007 0.000 2.498 1103 A HA 0.088 4.408 4.320 0.000 0.000 0.239 1103 A C 0.846 178.420 177.584 -0.018 0.000 1.068 1103 A CA 0.008 52.039 52.037 -0.010 0.000 0.766 1103 A CB 0.200 19.195 19.000 -0.008 0.000 1.003 1103 A HN 0.825 nan 8.150 nan 0.000 0.497 1104 Q N -0.125 119.663 119.800 -0.020 0.000 2.475 1104 Q HA -0.204 4.136 4.340 0.000 0.000 0.280 1104 Q C 0.970 176.947 176.000 -0.038 0.000 1.234 1104 Q CA 1.256 57.042 55.803 -0.028 0.000 0.873 1104 Q CB -1.988 26.730 28.738 -0.033 0.000 1.256 1104 Q HN 1.232 nan 8.270 nan 0.000 0.475 1105 G N -1.073 107.710 108.800 -0.028 0.000 2.762 1105 G HA2 0.377 4.337 3.960 0.000 0.000 0.209 1105 G HA3 0.377 4.337 3.960 0.000 0.000 0.209 1105 G C 0.866 175.751 174.900 -0.024 0.000 1.134 1105 G CA 1.001 46.083 45.100 -0.030 0.000 0.781 1105 G HN 0.912 nan 8.290 nan 0.000 0.528 1106 G N -0.819 107.970 108.800 -0.018 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 0.107 175.003 174.900 -0.007 0.000 1.322 1106 G CA 0.736 45.828 45.100 -0.012 0.000 0.898 1106 G HN 1.554 nan 8.290 nan 0.000 0.573 1107 V N -2.827 117.085 119.914 -0.003 0.000 3.158 1107 V HA 0.853 4.973 4.120 0.000 0.000 0.311 1107 V C 0.638 176.734 176.094 0.003 0.000 1.181 1107 V CA -1.276 61.024 62.300 -0.000 0.000 1.054 1107 V CB 1.669 33.492 31.823 0.000 0.000 1.085 1107 V HN 1.097 nan 8.190 nan 0.000 0.446 1108 L N 1.593 122.819 121.223 0.005 0.000 2.349 1108 L HA 0.451 4.791 4.340 0.000 0.000 0.275 1108 L C -2.126 174.747 176.870 0.006 0.000 1.115 1108 L CA -1.379 53.465 54.840 0.007 0.000 0.820 1108 L CB 0.740 42.803 42.059 0.007 0.000 1.135 1108 L HN 0.532 nan 8.230 nan 0.000 0.445 1109 P HA 0.082 nan 4.420 nan 0.000 0.263 1109 P C -0.904 176.399 177.300 0.005 0.000 1.195 1109 P CA 0.228 63.331 63.100 0.006 0.000 0.762 1109 P CB 0.342 32.046 31.700 0.007 0.000 0.799 1110 N N 3.397 122.099 118.700 0.004 0.000 2.839 1110 N HA 0.220 4.960 4.740 0.000 0.000 0.258 1110 N C -1.908 173.604 175.510 0.003 0.000 1.150 1110 N CA -0.275 52.777 53.050 0.003 0.000 0.957 1110 N CB 0.635 39.124 38.487 0.003 0.000 1.560 1110 N HN 0.134 nan 8.380 nan 0.000 0.588 1111 I N 2.574 123.145 120.570 0.003 0.000 2.410 1111 I HA 0.263 4.433 4.170 0.000 0.000 0.286 1111 I C 0.142 176.260 176.117 0.002 0.000 1.009 1111 I CA -0.881 60.420 61.300 0.002 0.000 1.111 1111 I CB 1.725 39.726 38.000 0.002 0.000 1.262 1111 I HN 0.265 nan 8.210 nan 0.000 0.443 1112 Q N 3.810 123.611 119.800 0.002 0.000 2.283 1112 Q HA -0.019 4.321 4.340 0.000 0.000 0.301 1112 Q C 1.468 177.469 176.000 0.002 0.000 1.063 1112 Q CA 0.248 56.052 55.803 0.002 0.000 0.952 1112 Q CB 0.741 29.480 28.738 0.002 0.000 1.166 1112 Q HN 0.914 nan 8.270 nan 0.000 0.381 1113 S N 1.676 117.377 115.700 0.002 0.000 2.365 1113 S HA -0.197 4.273 4.470 0.000 0.000 0.225 1113 S C 1.713 176.314 174.600 0.001 0.000 1.039 1113 S CA 1.429 59.630 58.200 0.002 0.000 1.033 1113 S CB -0.557 62.644 63.200 0.001 0.000 0.887 1113 S HN 0.494 nan 8.310 nan 0.000 0.447 1114 V N 1.441 121.356 119.914 0.001 0.000 2.982 1114 V HA -0.019 4.101 4.120 0.000 0.000 0.265 1114 V C 1.883 177.978 176.094 0.001 0.000 1.122 1114 V CA 1.501 63.801 62.300 0.001 0.000 1.143 1114 V CB -0.682 31.142 31.823 0.001 0.000 0.726 1114 V HN 0.603 nan 8.190 nan 0.000 0.507 1115 L N -0.843 120.381 121.223 0.001 0.000 2.509 1115 L HA 0.200 4.540 4.340 0.000 0.000 0.222 1115 L C 0.889 177.760 176.870 0.001 0.000 1.123 1115 L CA -0.035 54.806 54.840 0.001 0.000 0.856 1115 L CB -0.118 41.942 42.059 0.001 0.000 0.985 1115 L HN 0.203 nan 8.230 nan 0.000 0.456 1116 L N 1.860 123.083 121.223 0.001 0.000 2.461 1116 L HA 0.131 4.471 4.340 0.000 0.000 0.272 1116 L C -1.603 175.268 176.870 0.001 0.000 1.197 1116 L CA -1.557 53.284 54.840 0.001 0.000 0.836 1116 L CB -0.229 41.831 42.059 0.001 0.000 1.105 1116 L HN -0.058 nan 8.230 nan 0.000 0.477 1117 P HA 0.060 nan 4.420 nan 0.000 0.271 1117 P C -1.056 176.245 177.300 0.001 0.000 1.218 1117 P CA -0.402 62.699 63.100 0.001 0.000 0.780 1117 P CB 0.548 32.249 31.700 0.001 0.000 0.901 1118 K N 2.981 123.382 120.400 0.001 0.000 2.382 1118 K HA 0.061 4.381 4.320 0.000 0.000 0.286 1118 K C 0.774 177.374 176.600 0.001 0.000 1.062 1118 K CA 0.174 56.462 56.287 0.001 0.000 1.000 1118 K CB 0.238 32.738 32.500 0.001 0.000 0.954 1118 K HN 0.353 nan 8.250 nan 0.000 0.470 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