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 1m1a_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 0.011 0.000 1.274 1014 A CA 0.000 52.043 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 1.145 121.553 120.400 0.013 0.000 2.501 1015 K HA 0.682 5.001 4.320 -0.000 0.000 0.252 1015 K C -0.030 176.581 176.600 0.019 0.000 0.934 1015 K CA 0.215 56.511 56.287 0.015 0.000 0.797 1015 K CB 1.649 34.158 32.500 0.015 0.000 1.270 1015 K HN 1.019 nan 8.250 nan 0.000 0.431 1016 T N 0.654 115.220 114.554 0.019 0.000 2.867 1016 T HA 0.120 4.469 4.350 -0.000 0.000 0.297 1016 T C 1.150 175.868 174.700 0.030 0.000 0.989 1016 T CA -0.081 62.034 62.100 0.024 0.000 1.159 1016 T CB 0.775 69.656 68.868 0.022 0.000 0.928 1016 T HN 0.618 nan 8.240 nan 0.000 0.538 1017 R N 2.251 122.774 120.500 0.039 0.000 2.139 1017 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 1017 R C 2.699 179.025 176.300 0.043 0.000 1.145 1017 R CA 1.879 58.006 56.100 0.045 0.000 0.976 1017 R CB -0.506 29.831 30.300 0.062 0.000 0.866 1017 R HN 0.791 nan 8.270 nan 0.000 0.449 1018 S N -0.479 115.249 115.700 0.047 0.000 2.399 1018 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 1018 S C 1.888 176.513 174.600 0.042 0.000 1.022 1018 S CA 1.450 59.681 58.200 0.052 0.000 0.983 1018 S CB -0.120 63.113 63.200 0.056 0.000 0.803 1018 S HN 0.560 nan 8.310 nan 0.000 0.480 1019 S N 2.204 117.923 115.700 0.032 0.000 2.406 1019 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 1019 S C 1.753 176.366 174.600 0.021 0.000 1.030 1019 S CA 0.041 58.256 58.200 0.026 0.000 0.958 1019 S CB -0.318 62.895 63.200 0.021 0.000 0.811 1019 S HN 0.455 nan 8.310 nan 0.000 0.489 1020 R N 1.795 122.308 120.500 0.021 0.000 2.152 1020 R HA 0.158 4.498 4.340 -0.000 0.000 0.232 1020 R C 2.281 178.589 176.300 0.013 0.000 1.117 1020 R CA 1.195 57.306 56.100 0.017 0.000 0.981 1020 R CB -0.596 29.715 30.300 0.019 0.000 0.870 1020 R HN 0.566 nan 8.270 nan 0.000 0.451 1021 A N 0.539 123.369 122.820 0.016 0.000 2.218 1021 A HA 0.261 4.581 4.320 -0.000 0.000 0.209 1021 A C 1.430 179.017 177.584 0.005 0.000 1.168 1021 A CA 0.607 52.649 52.037 0.008 0.000 0.804 1021 A CB 0.040 19.048 19.000 0.013 0.000 0.834 1021 A HN 0.429 nan 8.150 nan 0.000 0.482 1022 G N -0.896 107.912 108.800 0.014 0.000 2.160 1022 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.244 1022 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.244 1022 G C -0.084 174.831 174.900 0.025 0.000 1.022 1022 G CA 0.473 45.582 45.100 0.015 0.000 0.741 1022 G HN 0.459 nan 8.290 nan 0.000 0.508 1023 L N -0.853 120.395 121.223 0.042 0.000 2.330 1023 L HA 0.507 4.846 4.340 -0.000 0.000 0.271 1023 L C 1.337 178.269 176.870 0.103 0.000 1.013 1023 L CA -1.251 53.633 54.840 0.073 0.000 0.816 1023 L CB 1.445 43.556 42.059 0.087 0.000 1.287 1023 L HN -0.056 nan 8.230 nan 0.000 0.435 1024 Q N 0.705 120.601 119.800 0.159 0.000 2.250 1024 Q HA 0.169 4.509 4.340 -0.000 0.000 0.200 1024 Q C -0.022 176.092 176.000 0.191 0.000 0.941 1024 Q CA 0.652 56.553 55.803 0.162 0.000 0.872 1024 Q CB 0.174 29.027 28.738 0.192 0.000 0.965 1024 Q HN 0.350 nan 8.270 nan 0.000 0.480 1025 F N 2.148 122.106 119.950 0.013 0.000 2.506 1025 F HA 0.133 4.659 4.527 -0.001 0.000 0.351 1025 F C -1.528 174.286 175.800 0.022 0.000 1.136 1025 F CA -2.463 55.548 58.000 0.018 0.000 1.298 1025 F CB 0.011 39.023 39.000 0.021 0.000 1.145 1025 F HN -0.137 nan 8.300 nan 0.000 0.593 1026 P HA -0.023 nan 4.420 nan 0.000 0.240 1026 P C 0.997 178.350 177.300 0.087 0.000 1.594 1026 P CA 0.422 63.541 63.100 0.031 0.000 1.184 1026 P CB -0.232 31.453 31.700 -0.023 0.000 1.915 1027 V N 1.986 121.958 119.914 0.097 0.000 2.380 1027 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 1027 V C 2.499 178.662 176.094 0.116 0.000 1.063 1027 V CA 2.704 65.063 62.300 0.099 0.000 1.055 1027 V CB -1.343 30.528 31.823 0.080 0.000 0.657 1027 V HN 0.494 nan 8.190 nan 0.000 0.455 1028 G N 0.352 109.213 108.800 0.101 0.000 2.394 1028 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 1028 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 1028 G C 1.621 176.589 174.900 0.114 0.000 1.165 1028 G CA 0.826 45.995 45.100 0.115 0.000 0.784 1028 G HN 0.602 nan 8.290 nan 0.000 0.535 1029 R N 0.035 120.582 120.500 0.080 0.000 2.090 1029 R HA 0.085 4.425 4.340 -0.000 0.000 0.228 1029 R C 2.189 178.552 176.300 0.105 0.000 1.110 1029 R CA 1.327 57.469 56.100 0.070 0.000 0.973 1029 R CB -0.777 29.544 30.300 0.034 0.000 0.869 1029 R HN 0.118 nan 8.270 nan 0.000 0.440 1030 V N 1.347 121.331 119.914 0.117 0.000 2.469 1030 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 1030 V C 2.436 178.631 176.094 0.168 0.000 1.064 1030 V CA 2.162 64.538 62.300 0.128 0.000 1.066 1030 V CB -0.920 30.976 31.823 0.121 0.000 0.667 1030 V HN 0.509 nan 8.190 nan 0.000 0.461 1031 H N 0.504 119.611 119.070 0.061 0.000 2.395 1031 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 1031 H C 2.413 177.778 175.328 0.062 0.000 1.070 1031 H CA 1.908 57.991 56.048 0.058 0.000 1.356 1031 H CB -0.030 29.761 29.762 0.048 0.000 1.401 1031 H HN 0.321 nan 8.280 nan 0.000 0.524 1032 R N 0.085 120.688 120.500 0.172 0.000 2.093 1032 R HA -0.007 4.332 4.340 -0.000 0.000 0.224 1032 R C 2.302 178.666 176.300 0.107 0.000 1.101 1032 R CA 0.700 56.844 56.100 0.073 0.000 0.979 1032 R CB -0.099 30.219 30.300 0.030 0.000 0.877 1032 R HN 0.305 nan 8.270 nan 0.000 0.441 1033 L N 0.842 122.144 121.223 0.131 0.000 2.191 1033 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 1033 L C 2.329 179.341 176.870 0.237 0.000 1.103 1033 L CA 0.884 55.813 54.840 0.149 0.000 0.769 1033 L CB -0.252 41.890 42.059 0.139 0.000 0.908 1033 L HN 0.265 nan 8.230 nan 0.000 0.438 1034 L N -0.813 120.562 121.223 0.253 0.000 2.044 1034 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 1034 L C 2.931 179.985 176.870 0.308 0.000 1.075 1034 L CA 0.767 55.809 54.840 0.338 0.000 0.747 1034 L CB -0.453 41.742 42.059 0.227 0.000 0.903 1034 L HN 0.259 nan 8.230 nan 0.000 0.435 1035 R N 0.666 121.291 120.500 0.207 0.000 2.083 1035 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 1035 R C 2.071 178.402 176.300 0.052 0.000 1.137 1035 R CA 1.343 57.513 56.100 0.117 0.000 0.951 1035 R CB -0.877 29.453 30.300 0.051 0.000 0.851 1035 R HN 0.219 nan 8.270 nan 0.000 0.434 1036 K N 0.223 120.647 120.400 0.040 0.000 2.288 1036 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 1036 K C 1.887 178.431 176.600 -0.093 0.000 1.048 1036 K CA 1.163 57.442 56.287 -0.014 0.000 0.956 1036 K CB -0.562 31.941 32.500 0.004 0.000 0.746 1036 K HN 0.396 nan 8.250 nan 0.000 0.461 1037 G N 0.475 109.185 108.800 -0.151 0.000 2.776 1037 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 1037 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 1037 G C -0.470 173.914 174.900 -0.859 0.000 1.145 1037 G CA 0.066 44.827 45.100 -0.565 0.000 0.791 1037 G HN 0.475 nan 8.290 nan 0.000 0.530 1038 N N -1.714 116.715 118.700 -0.452 0.000 2.746 1038 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 1038 N C 0.083 175.408 175.510 -0.308 0.000 1.055 1038 N CA 0.495 53.367 53.050 -0.296 0.000 0.699 1038 N CB -1.234 37.118 38.487 -0.224 0.000 0.919 1038 N HN 0.468 nan 8.380 nan 0.000 0.548 1039 Y N -0.829 119.481 120.300 0.017 0.000 2.479 1039 Y HA 0.561 5.111 4.550 0.000 0.000 0.283 1039 Y C 1.303 177.209 175.900 0.010 0.000 1.109 1039 Y CA 0.672 58.779 58.100 0.013 0.000 1.239 1039 Y CB 0.589 39.058 38.460 0.015 0.000 1.108 1039 Y HN 0.395 nan 8.280 nan 0.000 0.548 1040 A N -0.890 122.020 122.820 0.149 0.000 2.586 1040 A HA 0.394 4.713 4.320 -0.000 0.000 0.291 1040 A C 0.419 178.041 177.584 0.063 0.000 1.062 1040 A CA -0.611 51.479 52.037 0.088 0.000 0.666 1040 A CB 0.645 19.696 19.000 0.085 0.000 1.281 1040 A HN -0.078 nan 8.150 nan 0.000 0.421 1041 E N 0.385 120.611 120.200 0.043 0.000 2.023 1041 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 1041 E C 0.267 176.894 176.600 0.045 0.000 1.003 1041 E CA 1.326 57.746 56.400 0.033 0.000 0.809 1041 E CB -0.023 29.691 29.700 0.024 0.000 0.755 1041 E HN 0.591 nan 8.360 nan 0.000 0.449 1042 R N -0.167 120.363 120.500 0.050 0.000 2.732 1042 R HA 0.540 4.879 4.340 -0.000 0.000 0.278 1042 R C -0.694 175.653 176.300 0.077 0.000 0.976 1042 R CA -0.602 55.535 56.100 0.061 0.000 0.963 1042 R CB 2.069 32.396 30.300 0.046 0.000 1.150 1042 R HN -0.181 nan 8.270 nan 0.000 0.478 1043 V N 1.789 121.770 119.914 0.111 0.000 2.376 1043 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 1043 V C 0.641 176.786 176.094 0.086 0.000 1.015 1043 V CA -0.778 61.590 62.300 0.113 0.000 0.834 1043 V CB 1.498 33.444 31.823 0.206 0.000 1.001 1043 V HN 0.983 nan 8.190 nan 0.000 0.428 1044 G N 3.036 111.846 108.800 0.017 0.000 2.690 1044 G HA2 0.347 4.307 3.960 -0.000 0.000 0.239 1044 G HA3 0.347 4.307 3.960 -0.000 0.000 0.239 1044 G C 1.159 176.033 174.900 -0.044 0.000 1.233 1044 G CA 0.288 45.389 45.100 0.001 0.000 0.847 1044 G HN 1.012 nan 8.290 nan 0.000 0.588 1045 A N 1.038 123.854 122.820 -0.006 0.000 1.865 1045 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 1045 A C 2.629 180.177 177.584 -0.061 0.000 1.191 1045 A CA 2.455 54.484 52.037 -0.013 0.000 0.623 1045 A CB -1.037 17.980 19.000 0.027 0.000 0.826 1045 A HN 1.164 nan 8.150 nan 0.000 0.444 1046 G N -1.059 107.724 108.800 -0.029 0.000 2.448 1046 G HA2 0.130 4.090 3.960 -0.000 0.000 0.218 1046 G HA3 0.130 4.090 3.960 -0.000 0.000 0.218 1046 G C 1.658 176.556 174.900 -0.003 0.000 1.135 1046 G CA 1.245 46.345 45.100 -0.001 0.000 0.784 1046 G HN 0.804 nan 8.290 nan 0.000 0.543 1047 A N 2.192 124.974 122.820 -0.063 0.000 1.881 1047 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 1047 A C 1.051 178.603 177.584 -0.053 0.000 1.215 1047 A CA 2.298 54.291 52.037 -0.075 0.000 0.648 1047 A CB -1.372 17.559 19.000 -0.114 0.000 0.832 1047 A HN 0.431 nan 8.150 nan 0.000 0.455 1048 P HA -0.074 nan 4.420 nan 0.000 0.218 1048 P C 1.647 178.954 177.300 0.012 0.000 1.149 1048 P CA 1.483 64.535 63.100 -0.080 0.000 0.817 1048 P CB -0.235 31.351 31.700 -0.191 0.000 0.785 1049 V N -0.574 119.347 119.914 0.012 0.000 2.237 1049 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 1049 V C 2.636 178.769 176.094 0.065 0.000 1.046 1049 V CA 1.820 64.143 62.300 0.039 0.000 1.007 1049 V CB -1.549 30.290 31.823 0.027 0.000 0.638 1049 V HN -0.053 nan 8.190 nan 0.000 0.445 1050 Y N 0.234 120.511 120.300 -0.038 0.000 2.081 1050 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 1050 Y C 2.308 178.186 175.900 -0.037 0.000 1.163 1050 Y CA 2.085 60.160 58.100 -0.040 0.000 1.135 1050 Y CB -0.507 37.923 38.460 -0.049 0.000 0.970 1050 Y HN 0.202 nan 8.280 nan 0.000 0.498 1051 L N 0.393 121.758 121.223 0.237 0.000 2.042 1051 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 1051 L C 2.357 179.282 176.870 0.092 0.000 1.076 1051 L CA 2.195 57.119 54.840 0.140 0.000 0.749 1051 L CB -1.513 40.580 42.059 0.057 0.000 0.893 1051 L HN 0.252 nan 8.230 nan 0.000 0.432 1052 A N -0.399 122.475 122.820 0.091 0.000 1.902 1052 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 1052 A C 2.488 180.081 177.584 0.015 0.000 1.181 1052 A CA 2.012 54.118 52.037 0.115 0.000 0.623 1052 A CB -1.230 17.857 19.000 0.144 0.000 0.818 1052 A HN 0.597 nan 8.150 nan 0.000 0.443 1053 A N -0.604 122.207 122.820 -0.016 0.000 1.908 1053 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 1053 A C 2.229 179.757 177.584 -0.094 0.000 1.181 1053 A CA 1.998 53.983 52.037 -0.086 0.000 0.627 1053 A CB -0.950 17.948 19.000 -0.169 0.000 0.818 1053 A HN 0.446 nan 8.150 nan 0.000 0.445 1054 V N -0.121 119.763 119.914 -0.050 0.000 2.453 1054 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 1054 V C 2.508 178.591 176.094 -0.019 0.000 1.048 1054 V CA 1.730 64.035 62.300 0.010 0.000 1.049 1054 V CB -0.710 31.162 31.823 0.082 0.000 0.672 1054 V HN 0.549 nan 8.190 nan 0.000 0.457 1055 L N -0.107 121.050 121.223 -0.110 0.000 2.093 1055 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 1055 L C 2.557 179.049 176.870 -0.630 0.000 1.085 1055 L CA 1.851 56.554 54.840 -0.227 0.000 0.755 1055 L CB -0.520 41.488 42.059 -0.085 0.000 0.904 1055 L HN 0.404 nan 8.230 nan 0.000 0.435 1056 E N -0.179 119.492 120.200 -0.882 0.000 2.031 1056 E HA -0.297 4.052 4.350 -0.000 0.000 0.193 1056 E C 2.232 178.583 176.600 -0.414 0.000 0.994 1056 E CA 1.442 57.228 56.400 -1.023 0.000 0.800 1056 E CB -0.253 29.102 29.700 -0.575 0.000 0.752 1056 E HN 0.407 nan 8.360 nan 0.000 0.447 1057 Y N 1.374 121.495 120.300 -0.299 0.000 2.069 1057 Y HA -0.277 4.273 4.550 -0.001 0.000 0.278 1057 Y C 1.941 177.754 175.900 -0.145 0.000 1.175 1057 Y CA 2.110 60.104 58.100 -0.177 0.000 1.134 1057 Y CB -0.474 37.904 38.460 -0.137 0.000 0.965 1057 Y HN 0.060 nan 8.280 nan 0.000 0.498 1058 L N -0.811 120.231 121.223 -0.302 0.000 2.131 1058 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 1058 L C 2.342 179.042 176.870 -0.283 0.000 1.092 1058 L CA 1.778 56.429 54.840 -0.314 0.000 0.759 1058 L CB -0.882 41.130 42.059 -0.078 0.000 0.903 1058 L HN 0.259 nan 8.230 nan 0.000 0.435 1059 T N -0.239 114.163 114.554 -0.253 0.000 2.770 1059 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 1059 T C 2.071 176.680 174.700 -0.151 0.000 1.039 1059 T CA 1.203 63.215 62.100 -0.146 0.000 1.142 1059 T CB -0.207 68.615 68.868 -0.077 0.000 0.868 1059 T HN 0.429 nan 8.240 nan 0.000 0.435 1060 A N 1.369 124.063 122.820 -0.210 0.000 1.940 1060 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 1060 A C 2.172 179.633 177.584 -0.205 0.000 1.176 1060 A CA 2.118 54.054 52.037 -0.169 0.000 0.631 1060 A CB -0.607 18.296 19.000 -0.162 0.000 0.814 1060 A HN 0.516 nan 8.150 nan 0.000 0.446 1061 E N 0.116 120.109 120.200 -0.345 0.000 2.047 1061 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 1061 E C 1.786 178.289 176.600 -0.160 0.000 0.987 1061 E CA 1.424 57.645 56.400 -0.298 0.000 0.799 1061 E CB -0.298 29.137 29.700 -0.442 0.000 0.752 1061 E HN 0.632 nan 8.360 nan 0.000 0.449 1062 I N 0.295 120.782 120.570 -0.138 0.000 2.226 1062 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 1062 I C 2.239 178.330 176.117 -0.043 0.000 1.100 1062 I CA 0.886 62.144 61.300 -0.070 0.000 1.374 1062 I CB -0.270 37.701 38.000 -0.049 0.000 1.057 1062 I HN 0.193 nan 8.210 nan 0.000 0.413 1063 L N 0.415 121.612 121.223 -0.044 0.000 2.083 1063 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 1063 L C 2.587 179.448 176.870 -0.015 0.000 1.083 1063 L CA 1.298 56.128 54.840 -0.017 0.000 0.752 1063 L CB -0.561 41.492 42.059 -0.009 0.000 0.899 1063 L HN 0.258 nan 8.230 nan 0.000 0.433 1064 E N 0.992 121.170 120.200 -0.036 0.000 2.038 1064 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 1064 E C 2.161 178.751 176.600 -0.017 0.000 1.000 1064 E CA 1.554 57.938 56.400 -0.028 0.000 0.803 1064 E CB -0.279 29.394 29.700 -0.045 0.000 0.750 1064 E HN 0.382 nan 8.360 nan 0.000 0.448 1065 L N -0.035 121.174 121.223 -0.024 0.000 2.093 1065 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 1065 L C 2.605 179.475 176.870 0.001 0.000 1.085 1065 L CA 0.911 55.742 54.840 -0.015 0.000 0.755 1065 L CB -0.628 41.418 42.059 -0.021 0.000 0.904 1065 L HN 0.261 nan 8.230 nan 0.000 0.435 1066 A N 0.616 123.443 122.820 0.013 0.000 1.877 1066 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 1066 A C 2.410 180.038 177.584 0.074 0.000 1.186 1066 A CA 1.726 53.794 52.037 0.051 0.000 0.620 1066 A CB -1.329 17.702 19.000 0.051 0.000 0.822 1066 A HN 0.415 nan 8.150 nan 0.000 0.443 1067 G N 0.486 109.314 108.800 0.047 0.000 2.586 1067 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.218 1067 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.218 1067 G C 1.340 176.267 174.900 0.044 0.000 1.216 1067 G CA 1.259 46.389 45.100 0.051 0.000 0.786 1067 G HN 0.544 nan 8.290 nan 0.000 0.583 1068 N N 1.488 120.197 118.700 0.015 0.000 2.132 1068 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 1068 N C 2.332 177.830 175.510 -0.020 0.000 1.015 1068 N CA 1.582 54.631 53.050 -0.001 0.000 0.864 1068 N CB -0.706 37.774 38.487 -0.010 0.000 1.006 1068 N HN 0.380 nan 8.380 nan 0.000 0.430 1069 A N 0.573 123.375 122.820 -0.031 0.000 1.972 1069 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 1069 A C 2.356 179.805 177.584 -0.225 0.000 1.169 1069 A CA 1.741 53.703 52.037 -0.125 0.000 0.635 1069 A CB -0.618 18.309 19.000 -0.121 0.000 0.810 1069 A HN 0.348 nan 8.150 nan 0.000 0.446 1070 A N -0.482 122.365 122.820 0.044 0.000 1.872 1070 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 1070 A C 2.272 179.917 177.584 0.101 0.000 1.187 1070 A CA 1.457 53.663 52.037 0.283 0.000 0.614 1070 A CB -0.485 18.733 19.000 0.362 0.000 0.826 1070 A HN 0.372 nan 8.150 nan 0.000 0.442 1071 R N 0.587 121.116 120.500 0.048 0.000 2.088 1071 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 1071 R C 1.316 177.615 176.300 -0.002 0.000 1.136 1071 R CA 2.163 58.277 56.100 0.023 0.000 0.926 1071 R CB -1.088 29.220 30.300 0.012 0.000 0.837 1071 R HN 0.477 nan 8.270 nan 0.000 0.429 1072 D N 0.448 120.830 120.400 -0.031 0.000 2.332 1072 D HA -0.167 4.473 4.640 -0.000 0.000 0.209 1072 D C 0.539 176.809 176.300 -0.050 0.000 0.988 1072 D CA 1.084 55.057 54.000 -0.045 0.000 0.912 1072 D CB -0.366 40.396 40.800 -0.064 0.000 0.899 1072 D HN 0.482 nan 8.370 nan 0.000 0.477 1073 N N 0.367 119.033 118.700 -0.056 0.000 2.328 1073 N HA 0.018 4.758 4.740 -0.000 0.000 0.247 1073 N C -0.155 175.365 175.510 0.018 0.000 1.165 1073 N CA -0.229 52.801 53.050 -0.034 0.000 0.873 1073 N CB 0.700 39.140 38.487 -0.079 0.000 1.125 1073 N HN -0.117 nan 8.380 nan 0.000 0.513 1074 K N 0.134 120.544 120.400 0.017 0.000 3.349 1074 K HA -0.184 4.136 4.320 -0.000 0.000 0.310 1074 K C -0.277 176.349 176.600 0.042 0.000 1.267 1074 K CA 1.244 57.546 56.287 0.025 0.000 0.920 1074 K CB -1.472 31.039 32.500 0.018 0.000 1.240 1074 K HN 0.450 nan 8.250 nan 0.000 0.453 1075 K N -0.201 120.244 120.400 0.075 0.000 2.139 1075 K HA 0.353 4.673 4.320 -0.000 0.000 0.243 1075 K C 1.478 178.121 176.600 0.072 0.000 0.983 1075 K CA 0.264 56.601 56.287 0.083 0.000 0.890 1075 K CB 1.135 33.717 32.500 0.135 0.000 1.090 1075 K HN 0.171 nan 8.250 nan 0.000 0.445 1076 T N -2.290 112.288 114.554 0.041 0.000 2.985 1076 T HA 0.062 4.412 4.350 -0.000 0.000 0.254 1076 T C 0.388 175.096 174.700 0.012 0.000 1.021 1076 T CA -0.337 61.781 62.100 0.029 0.000 0.957 1076 T CB 0.075 68.953 68.868 0.017 0.000 1.047 1076 T HN 0.623 nan 8.240 nan 0.000 0.511 1077 R N 1.082 121.573 120.500 -0.014 0.000 2.445 1077 R HA 0.647 4.987 4.340 -0.000 0.000 0.308 1077 R C -0.949 175.269 176.300 -0.138 0.000 0.961 1077 R CA -0.888 55.181 56.100 -0.051 0.000 0.862 1077 R CB 0.646 30.916 30.300 -0.051 0.000 1.144 1077 R HN 0.182 nan 8.270 nan 0.000 0.447 1078 I N 6.241 126.737 120.570 -0.124 0.000 2.581 1078 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 1078 I C 0.734 176.685 176.117 -0.277 0.000 1.129 1078 I CA 0.025 61.203 61.300 -0.204 0.000 1.397 1078 I CB 0.094 38.065 38.000 -0.049 0.000 1.399 1078 I HN 0.598 nan 8.210 nan 0.000 0.537 1079 I N 4.739 124.990 120.570 -0.531 0.000 2.793 1079 I HA 0.452 4.622 4.170 -0.000 0.000 0.313 1079 I C -2.021 174.025 176.117 -0.120 0.000 0.998 1079 I CA -2.406 58.724 61.300 -0.284 0.000 1.140 1079 I CB 0.874 38.708 38.000 -0.278 0.000 1.327 1079 I HN 0.228 nan 8.210 nan 0.000 0.491 1080 P HA -0.241 nan 4.420 nan 0.000 0.218 1080 P C 1.503 178.837 177.300 0.057 0.000 1.154 1080 P CA 1.716 64.821 63.100 0.009 0.000 0.872 1080 P CB -0.055 31.648 31.700 0.006 0.000 0.790 1081 R N -0.642 119.913 120.500 0.091 0.000 2.117 1081 R HA -0.188 4.151 4.340 -0.000 0.000 0.243 1081 R C 2.209 178.628 176.300 0.199 0.000 1.143 1081 R CA 1.784 57.971 56.100 0.144 0.000 0.968 1081 R CB -1.301 29.108 30.300 0.181 0.000 0.863 1081 R HN 0.412 nan 8.270 nan 0.000 0.444 1082 H N -0.702 118.366 119.070 -0.002 0.000 2.462 1082 H HA -0.027 4.528 4.556 -0.000 0.000 0.292 1082 H C 1.898 177.223 175.328 -0.005 0.000 1.049 1082 H CA 1.188 57.234 56.048 -0.004 0.000 1.334 1082 H CB 0.137 29.897 29.762 -0.004 0.000 1.404 1082 H HN 0.209 nan 8.280 nan 0.000 0.544 1083 L N 0.452 121.750 121.223 0.125 0.000 2.072 1083 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 1083 L C 2.774 179.669 176.870 0.041 0.000 1.079 1083 L CA 0.906 55.783 54.840 0.061 0.000 0.752 1083 L CB -0.232 41.850 42.059 0.040 0.000 0.906 1083 L HN 0.186 nan 8.230 nan 0.000 0.436 1084 Q N 0.737 120.564 119.800 0.044 0.000 2.020 1084 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 1084 Q C 2.163 178.173 176.000 0.016 0.000 0.982 1084 Q CA 1.878 57.697 55.803 0.027 0.000 0.838 1084 Q CB -0.397 28.358 28.738 0.029 0.000 0.899 1084 Q HN 0.424 nan 8.270 nan 0.000 0.423 1085 L N -0.105 121.125 121.223 0.013 0.000 2.079 1085 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 1085 L C 2.470 179.334 176.870 -0.010 0.000 1.081 1085 L CA 1.096 55.930 54.840 -0.010 0.000 0.752 1085 L CB -0.866 41.168 42.059 -0.043 0.000 0.896 1085 L HN 0.352 nan 8.230 nan 0.000 0.433 1086 A N -0.312 122.507 122.820 -0.001 0.000 1.898 1086 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 1086 A C 2.335 179.916 177.584 -0.005 0.000 1.181 1086 A CA 1.741 53.775 52.037 -0.004 0.000 0.620 1086 A CB -0.703 18.300 19.000 0.004 0.000 0.819 1086 A HN 0.182 nan 8.150 nan 0.000 0.442 1087 V N 0.483 120.398 119.914 0.001 0.000 2.255 1087 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 1087 V C 2.500 178.594 176.094 -0.000 0.000 1.038 1087 V CA 1.835 64.135 62.300 -0.000 0.000 1.008 1087 V CB -0.776 31.049 31.823 0.004 0.000 0.645 1087 V HN 0.486 nan 8.190 nan 0.000 0.449 1088 R N 0.723 121.223 120.500 0.001 0.000 2.285 1088 R HA -0.030 4.309 4.340 -0.000 0.000 0.213 1088 R C 1.483 177.782 176.300 -0.002 0.000 1.068 1088 R CA 0.673 56.773 56.100 0.001 0.000 1.004 1088 R CB -0.657 29.644 30.300 0.002 0.000 0.873 1088 R HN 0.508 nan 8.270 nan 0.000 0.467 1089 N N 0.978 119.675 118.700 -0.005 0.000 2.373 1089 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 1089 N C -0.483 175.023 175.510 -0.006 0.000 1.082 1089 N CA 0.362 53.407 53.050 -0.007 0.000 0.885 1089 N CB 0.276 38.756 38.487 -0.012 0.000 0.977 1089 N HN 0.198 nan 8.380 nan 0.000 0.462 1090 D N 0.616 121.014 120.400 -0.004 0.000 2.329 1090 D HA 0.055 4.695 4.640 -0.000 0.000 0.232 1090 D C 1.113 177.413 176.300 0.001 0.000 1.088 1090 D CA -0.316 53.682 54.000 -0.002 0.000 0.835 1090 D CB 1.399 42.196 40.800 -0.005 0.000 1.078 1090 D HN -0.034 nan 8.370 nan 0.000 0.495 1091 E N 3.056 123.258 120.200 0.003 0.000 2.065 1091 E HA -0.293 4.056 4.350 -0.000 0.000 0.201 1091 E C 0.831 177.435 176.600 0.007 0.000 1.016 1091 E CA 1.507 57.910 56.400 0.005 0.000 0.818 1091 E CB 0.294 29.997 29.700 0.005 0.000 0.749 1091 E HN 0.662 nan 8.360 nan 0.000 0.453 1092 E N 0.201 120.407 120.200 0.010 0.000 2.046 1092 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 1092 E C 2.466 179.075 176.600 0.014 0.000 0.982 1092 E CA 0.766 57.175 56.400 0.015 0.000 0.800 1092 E CB -0.116 29.598 29.700 0.024 0.000 0.756 1092 E HN 0.341 nan 8.360 nan 0.000 0.449 1093 L N 1.307 122.535 121.223 0.009 0.000 2.083 1093 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 1093 L C 2.412 179.286 176.870 0.005 0.000 1.083 1093 L CA 1.071 55.914 54.840 0.005 0.000 0.752 1093 L CB -0.432 41.624 42.059 -0.005 0.000 0.899 1093 L HN 0.157 nan 8.230 nan 0.000 0.433 1094 N N 0.405 119.108 118.700 0.005 0.000 2.289 1094 N HA -0.240 4.500 4.740 -0.000 0.000 0.184 1094 N C 1.762 177.276 175.510 0.007 0.000 1.016 1094 N CA 1.357 54.410 53.050 0.005 0.000 0.872 1094 N CB 0.037 38.526 38.487 0.004 0.000 0.973 1094 N HN 0.182 nan 8.380 nan 0.000 0.433 1095 K N -0.467 119.938 120.400 0.008 0.000 2.044 1095 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 1095 K C 1.853 178.459 176.600 0.010 0.000 1.049 1095 K CA 0.682 56.975 56.287 0.009 0.000 0.945 1095 K CB -0.239 32.267 32.500 0.009 0.000 0.724 1095 K HN 0.181 nan 8.250 nan 0.000 0.440 1096 L N 1.390 122.620 121.223 0.012 0.000 2.079 1096 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 1096 L C 1.270 178.147 176.870 0.012 0.000 1.081 1096 L CA 1.684 56.532 54.840 0.014 0.000 0.752 1096 L CB -0.083 41.986 42.059 0.017 0.000 0.896 1096 L HN 0.175 nan 8.230 nan 0.000 0.433 1097 L N -0.691 120.538 121.223 0.010 0.000 2.848 1097 L HA 0.256 4.595 4.340 -0.000 0.000 0.240 1097 L C 2.012 178.888 176.870 0.010 0.000 1.232 1097 L CA 0.287 55.133 54.840 0.010 0.000 1.031 1097 L CB -0.780 41.284 42.059 0.009 0.000 1.338 1097 L HN 0.300 nan 8.230 nan 0.000 0.509 1098 G N 0.583 109.388 108.800 0.009 0.000 2.475 1098 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 1098 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 1098 G C 1.377 176.282 174.900 0.009 0.000 1.125 1098 G CA 0.370 45.475 45.100 0.008 0.000 0.755 1098 G HN 0.359 nan 8.290 nan 0.000 0.565 1099 R N -0.391 120.115 120.500 0.010 0.000 2.816 1099 R HA 0.387 4.727 4.340 -0.000 0.000 0.382 1099 R C -1.209 175.098 176.300 0.011 0.000 1.140 1099 R CA -0.130 55.976 56.100 0.010 0.000 1.050 1099 R CB 1.290 31.596 30.300 0.010 0.000 1.396 1099 R HN 0.134 nan 8.270 nan 0.000 0.583 1100 V N 0.780 120.700 119.914 0.011 0.000 2.656 1100 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 1100 V C -0.055 176.046 176.094 0.011 0.000 1.051 1100 V CA -0.530 61.777 62.300 0.012 0.000 0.893 1100 V CB 2.494 34.325 31.823 0.013 0.000 0.999 1100 V HN 0.183 nan 8.190 nan 0.000 0.426 1101 T N 5.974 120.535 114.554 0.012 0.000 2.758 1101 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 1101 T C -0.112 174.595 174.700 0.012 0.000 0.981 1101 T CA -0.109 61.998 62.100 0.011 0.000 0.965 1101 T CB 0.638 69.512 68.868 0.010 0.000 0.927 1101 T HN 0.379 nan 8.240 nan 0.000 0.448 1102 I N 3.234 123.812 120.570 0.013 0.000 2.308 1102 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 1102 I C 1.076 177.201 176.117 0.013 0.000 1.078 1102 I CA -0.738 60.571 61.300 0.014 0.000 1.292 1102 I CB 0.491 38.501 38.000 0.016 0.000 1.423 1102 I HN 0.692 nan 8.210 nan 0.000 0.493 1103 A N 6.642 129.469 122.820 0.012 0.000 2.567 1103 A HA 0.005 4.324 4.320 -0.000 0.000 0.240 1103 A C 0.859 178.449 177.584 0.011 0.000 1.053 1103 A CA 0.135 52.178 52.037 0.010 0.000 0.755 1103 A CB 0.050 19.055 19.000 0.008 0.000 0.978 1103 A HN 0.815 nan 8.150 nan 0.000 0.507 1104 Q N 0.188 119.995 119.800 0.011 0.000 2.470 1104 Q HA -0.187 4.153 4.340 -0.000 0.000 0.294 1104 Q C 0.804 176.816 176.000 0.019 0.000 1.356 1104 Q CA 1.292 57.102 55.803 0.013 0.000 0.805 1104 Q CB -1.927 26.816 28.738 0.008 0.000 1.157 1104 Q HN 1.326 nan 8.270 nan 0.000 0.431 1105 G N -1.411 107.401 108.800 0.020 0.000 2.944 1105 G HA2 0.432 4.392 3.960 -0.000 0.000 0.223 1105 G HA3 0.432 4.392 3.960 -0.000 0.000 0.223 1105 G C 0.823 175.738 174.900 0.024 0.000 1.071 1105 G CA 0.992 46.108 45.100 0.027 0.000 0.806 1105 G HN 0.951 nan 8.290 nan 0.000 0.538 1106 G N -0.555 108.256 108.800 0.018 0.000 2.601 1106 G HA2 0.117 4.076 3.960 -0.000 0.000 0.252 1106 G HA3 0.117 4.076 3.960 -0.000 0.000 0.252 1106 G C 0.068 174.975 174.900 0.012 0.000 1.294 1106 G CA 0.805 45.914 45.100 0.015 0.000 0.912 1106 G HN 1.621 nan 8.290 nan 0.000 0.574 1107 V N -2.847 117.072 119.914 0.009 0.000 3.130 1107 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 1107 V C 0.532 176.628 176.094 0.003 0.000 1.158 1107 V CA -1.250 61.054 62.300 0.006 0.000 1.029 1107 V CB 1.782 33.608 31.823 0.005 0.000 1.057 1107 V HN 1.105 nan 8.190 nan 0.000 0.436 1108 L N 2.291 123.514 121.223 0.000 0.000 2.416 1108 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 1108 L C -2.012 174.856 176.870 -0.003 0.000 1.161 1108 L CA -1.234 53.604 54.840 -0.003 0.000 0.845 1108 L CB 0.599 42.655 42.059 -0.004 0.000 1.119 1108 L HN 0.530 nan 8.230 nan 0.000 0.464 1109 P HA 0.048 nan 4.420 nan 0.000 0.263 1109 P C -1.046 176.251 177.300 -0.004 0.000 1.195 1109 P CA 0.395 63.493 63.100 -0.005 0.000 0.762 1109 P CB 0.318 32.013 31.700 -0.007 0.000 0.799 1110 N N 2.760 121.459 118.700 -0.002 0.000 2.839 1110 N HA 0.293 5.033 4.740 -0.000 0.000 0.258 1110 N C -1.727 173.782 175.510 -0.001 0.000 1.150 1110 N CA -0.251 52.798 53.050 -0.002 0.000 0.957 1110 N CB 0.602 39.088 38.487 -0.002 0.000 1.560 1110 N HN 0.132 nan 8.380 nan 0.000 0.588 1111 I N 2.094 122.663 120.570 -0.001 0.000 2.406 1111 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 1111 I C -0.057 176.059 176.117 -0.001 0.000 0.999 1111 I CA -0.957 60.342 61.300 -0.001 0.000 1.124 1111 I CB 1.775 39.774 38.000 -0.001 0.000 1.289 1111 I HN 0.302 nan 8.210 nan 0.000 0.441 1112 Q N 4.093 123.893 119.800 -0.000 0.000 2.242 1112 Q HA -0.017 4.322 4.340 -0.000 0.000 0.284 1112 Q C 1.517 177.516 176.000 -0.000 0.000 1.130 1112 Q CA 0.205 56.008 55.803 -0.000 0.000 0.940 1112 Q CB 0.775 29.513 28.738 0.000 0.000 1.146 1112 Q HN 0.921 nan 8.270 nan 0.000 0.388 1113 S N 1.711 117.410 115.700 -0.001 0.000 2.400 1113 S HA -0.214 4.256 4.470 -0.000 0.000 0.234 1113 S C 1.638 176.238 174.600 -0.001 0.000 1.049 1113 S CA 1.607 59.806 58.200 -0.001 0.000 1.039 1113 S CB -0.333 62.867 63.200 -0.001 0.000 0.856 1113 S HN 0.479 nan 8.310 nan 0.000 0.465 1114 V N 1.074 120.988 119.914 -0.000 0.000 2.867 1114 V HA 0.053 4.172 4.120 -0.000 0.000 0.260 1114 V C 2.004 178.098 176.094 -0.000 0.000 1.099 1114 V CA 1.501 63.801 62.300 -0.000 0.000 1.122 1114 V CB -0.576 31.247 31.823 -0.000 0.000 0.708 1114 V HN 0.636 nan 8.190 nan 0.000 0.490 1115 L N -0.709 120.514 121.223 -0.000 0.000 2.446 1115 L HA 0.166 4.506 4.340 -0.000 0.000 0.219 1115 L C 0.919 177.789 176.870 -0.000 0.000 1.116 1115 L CA 0.071 54.911 54.840 -0.000 0.000 0.844 1115 L CB -0.156 41.903 42.059 0.000 0.000 0.970 1115 L HN 0.212 nan 8.230 nan 0.000 0.457 1116 L N 1.599 122.822 121.223 -0.000 0.000 2.483 1116 L HA 0.122 4.462 4.340 -0.000 0.000 0.276 1116 L C -1.616 175.254 176.870 -0.000 0.000 1.213 1116 L CA -1.509 53.331 54.840 -0.000 0.000 0.843 1116 L CB -0.340 41.718 42.059 -0.001 0.000 1.107 1116 L HN -0.047 nan 8.230 nan 0.000 0.487 1117 P HA 0.095 nan 4.420 nan 0.000 0.274 1117 P C -1.062 176.238 177.300 -0.000 0.000 1.231 1117 P CA -0.591 62.509 63.100 -0.000 0.000 0.790 1117 P CB 0.489 32.188 31.700 -0.000 0.000 0.951 1118 K N 1.608 122.007 120.400 -0.000 0.000 2.543 1118 K HA 0.009 4.329 4.320 -0.000 0.000 0.279 1118 K C 0.423 177.022 176.600 -0.000 0.000 1.001 1118 K CA 0.740 57.027 56.287 -0.000 0.000 1.088 1118 K CB -0.041 32.459 32.500 -0.000 0.000 0.863 1118 K HN 0.378 nan 8.250 nan 0.000 0.488 1119 K N 0.000 120.400 120.400 -0.000 0.000 2.780 1119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1119 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 1119 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543