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 1zla_1_G DATA FIRST_RESID 1014 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNWERDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1014 A HA 0.000 nan 4.320 nan 0.000 0.244 1014 A C 0.000 177.588 177.584 0.007 0.000 1.274 1014 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1014 A CB 0.000 19.002 19.000 0.004 0.000 0.831 1015 K N 1.285 121.690 120.400 0.009 0.000 2.270 1015 K HA 0.734 5.055 4.320 0.001 0.000 0.255 1015 K C 0.394 177.003 176.600 0.014 0.000 0.936 1015 K CA 0.328 56.622 56.287 0.011 0.000 0.809 1015 K CB 1.393 33.900 32.500 0.012 0.000 1.131 1015 K HN 1.018 nan 8.250 nan 0.000 0.427 1016 T N 0.732 115.296 114.554 0.016 0.000 2.899 1016 T HA 0.241 4.591 4.350 0.001 0.000 0.295 1016 T C 1.052 175.769 174.700 0.028 0.000 1.033 1016 T CA -0.245 61.867 62.100 0.021 0.000 1.084 1016 T CB 0.951 69.832 68.868 0.022 0.000 0.979 1016 T HN 0.661 nan 8.240 nan 0.000 0.532 1017 R N 1.249 121.771 120.500 0.036 0.000 2.105 1017 R HA -0.080 4.260 4.340 0.001 0.000 0.239 1017 R C 2.804 179.132 176.300 0.046 0.000 1.135 1017 R CA 1.625 57.752 56.100 0.044 0.000 0.967 1017 R CB -0.545 29.791 30.300 0.061 0.000 0.861 1017 R HN 0.735 nan 8.270 nan 0.000 0.442 1018 S N 0.280 116.010 115.700 0.052 0.000 2.400 1018 S HA -0.119 4.351 4.470 0.001 0.000 0.232 1018 S C 1.934 176.560 174.600 0.044 0.000 1.025 1018 S CA 1.441 59.676 58.200 0.058 0.000 0.993 1018 S CB -0.049 63.192 63.200 0.069 0.000 0.808 1018 S HN 0.291 nan 8.310 nan 0.000 0.478 1019 S N 1.491 117.212 115.700 0.035 0.000 2.371 1019 S HA 0.002 4.472 4.470 0.001 0.000 0.224 1019 S C 1.930 176.543 174.600 0.022 0.000 1.029 1019 S CA 0.716 58.931 58.200 0.026 0.000 0.978 1019 S CB -0.159 63.054 63.200 0.021 0.000 0.833 1019 S HN 0.464 nan 8.310 nan 0.000 0.466 1020 R N 1.308 121.821 120.500 0.023 0.000 2.096 1020 R HA 0.043 4.383 4.340 0.001 0.000 0.235 1020 R C 2.264 178.573 176.300 0.016 0.000 1.127 1020 R CA 1.273 57.384 56.100 0.019 0.000 0.968 1020 R CB -0.363 29.950 30.300 0.022 0.000 0.861 1020 R HN 0.389 nan 8.270 nan 0.000 0.440 1021 A N 0.240 123.072 122.820 0.020 0.000 2.169 1021 A HA 0.197 4.517 4.320 0.001 0.000 0.212 1021 A C 1.255 178.842 177.584 0.005 0.000 1.153 1021 A CA 0.653 52.696 52.037 0.011 0.000 0.756 1021 A CB -0.045 18.966 19.000 0.018 0.000 0.813 1021 A HN 0.426 nan 8.150 nan 0.000 0.471 1022 G N -0.588 108.220 108.800 0.014 0.000 2.298 1022 G HA2 -0.188 3.772 3.960 0.001 0.000 0.287 1022 G HA3 -0.188 3.772 3.960 0.001 0.000 0.287 1022 G C -0.214 174.698 174.900 0.020 0.000 1.075 1022 G CA 0.568 45.676 45.100 0.013 0.000 0.960 1022 G HN 0.509 nan 8.290 nan 0.000 0.502 1023 L N -1.274 119.972 121.223 0.039 0.000 2.333 1023 L HA 0.508 4.848 4.340 0.001 0.000 0.263 1023 L C 1.160 178.093 176.870 0.104 0.000 1.014 1023 L CA -1.342 53.536 54.840 0.064 0.000 0.820 1023 L CB 1.542 43.643 42.059 0.070 0.000 1.352 1023 L HN -0.021 nan 8.230 nan 0.000 0.421 1024 Q N 0.507 120.404 119.800 0.161 0.000 2.123 1024 Q HA 0.155 4.496 4.340 0.001 0.000 0.196 1024 Q C 0.079 176.229 176.000 0.251 0.000 0.958 1024 Q CA 0.884 56.803 55.803 0.193 0.000 0.841 1024 Q CB 0.090 28.970 28.738 0.237 0.000 0.915 1024 Q HN 0.339 nan 8.270 nan 0.000 0.455 1025 F N 3.050 123.008 119.950 0.014 0.000 2.553 1025 F HA 0.072 4.600 4.527 0.001 0.000 0.356 1025 F C -1.551 174.262 175.800 0.021 0.000 1.142 1025 F CA -2.277 55.733 58.000 0.018 0.000 1.322 1025 F CB -0.059 38.954 39.000 0.020 0.000 1.126 1025 F HN -0.038 nan 8.300 nan 0.000 0.599 1026 P HA 0.029 nan 4.420 nan 0.000 0.266 1026 P C 0.662 178.026 177.300 0.106 0.000 1.419 1026 P CA 0.266 63.399 63.100 0.055 0.000 1.112 1026 P CB 0.549 32.240 31.700 -0.014 0.000 1.438 1027 V N 4.045 124.026 119.914 0.112 0.000 2.407 1027 V HA -0.180 3.940 4.120 0.001 0.000 0.248 1027 V C 2.711 178.884 176.094 0.132 0.000 1.055 1027 V CA 2.679 65.051 62.300 0.120 0.000 1.049 1027 V CB -1.395 30.489 31.823 0.102 0.000 0.662 1027 V HN 0.543 nan 8.190 nan 0.000 0.455 1028 G N -0.192 108.666 108.800 0.096 0.000 2.433 1028 G HA2 -0.305 3.655 3.960 0.001 0.000 0.216 1028 G HA3 -0.305 3.655 3.960 0.001 0.000 0.216 1028 G C 1.673 176.627 174.900 0.091 0.000 1.186 1028 G CA 0.988 46.136 45.100 0.080 0.000 0.779 1028 G HN 0.443 nan 8.290 nan 0.000 0.543 1029 R N -0.070 120.470 120.500 0.067 0.000 2.094 1029 R HA -0.091 4.249 4.340 0.001 0.000 0.239 1029 R C 2.619 178.977 176.300 0.096 0.000 1.137 1029 R CA 1.858 57.995 56.100 0.061 0.000 0.943 1029 R CB -0.644 29.674 30.300 0.031 0.000 0.850 1029 R HN 0.213 nan 8.270 nan 0.000 0.433 1030 V N 0.849 120.831 119.914 0.113 0.000 2.282 1030 V HA -0.300 3.821 4.120 0.001 0.000 0.249 1030 V C 2.492 178.671 176.094 0.142 0.000 1.057 1030 V CA 2.288 64.659 62.300 0.118 0.000 1.032 1030 V CB -0.868 31.029 31.823 0.123 0.000 0.645 1030 V HN 0.532 nan 8.190 nan 0.000 0.447 1031 H N 0.381 119.479 119.070 0.047 0.000 2.387 1031 H HA -0.125 4.431 4.556 0.000 0.000 0.299 1031 H C 2.461 177.816 175.328 0.046 0.000 1.090 1031 H CA 2.181 58.254 56.048 0.041 0.000 1.332 1031 H CB -0.126 29.659 29.762 0.038 0.000 1.386 1031 H HN 0.301 nan 8.280 nan 0.000 0.516 1032 R N -0.020 120.600 120.500 0.200 0.000 2.092 1032 R HA -0.056 4.284 4.340 0.001 0.000 0.231 1032 R C 2.557 178.937 176.300 0.132 0.000 1.119 1032 R CA 1.088 57.254 56.100 0.110 0.000 0.970 1032 R CB -0.068 30.260 30.300 0.048 0.000 0.864 1032 R HN 0.306 nan 8.270 nan 0.000 0.440 1033 L N 0.531 121.834 121.223 0.133 0.000 2.093 1033 L HA -0.159 4.181 4.340 0.001 0.000 0.208 1033 L C 2.376 179.369 176.870 0.204 0.000 1.085 1033 L CA 0.850 55.775 54.840 0.142 0.000 0.755 1033 L CB -0.354 41.776 42.059 0.118 0.000 0.904 1033 L HN 0.235 nan 8.230 nan 0.000 0.435 1034 L N 0.022 121.349 121.223 0.173 0.000 1.989 1034 L HA -0.225 4.115 4.340 0.001 0.000 0.211 1034 L C 3.001 180.048 176.870 0.296 0.000 1.071 1034 L CA 1.658 56.609 54.840 0.184 0.000 0.749 1034 L CB -0.573 41.508 42.059 0.038 0.000 0.890 1034 L HN 0.353 nan 8.230 nan 0.000 0.431 1035 R N 0.686 121.322 120.500 0.226 0.000 2.073 1035 R HA -0.163 4.177 4.340 0.001 0.000 0.234 1035 R C 1.622 178.001 176.300 0.131 0.000 1.134 1035 R CA 1.267 57.474 56.100 0.178 0.000 0.952 1035 R CB -0.587 29.809 30.300 0.160 0.000 0.850 1035 R HN 0.249 nan 8.270 nan 0.000 0.433 1036 K N 0.908 121.380 120.400 0.120 0.000 2.591 1036 K HA 0.063 4.383 4.320 0.001 0.000 0.197 1036 K C 0.945 177.576 176.600 0.052 0.000 1.026 1036 K CA 0.520 56.849 56.287 0.070 0.000 1.127 1036 K CB 0.608 33.143 32.500 0.059 0.000 0.871 1036 K HN 0.521 nan 8.250 nan 0.000 0.507 1037 G N 0.439 109.287 108.800 0.079 0.000 3.228 1037 G HA2 -0.022 3.938 3.960 0.001 0.000 0.245 1037 G HA3 -0.022 3.938 3.960 0.001 0.000 0.245 1037 G C -0.184 174.389 174.900 -0.545 0.000 1.051 1037 G CA -0.489 44.536 45.100 -0.125 0.000 0.809 1037 G HN 0.385 nan 8.290 nan 0.000 0.531 1038 N N -0.693 117.874 118.700 -0.223 0.000 2.714 1038 N HA -0.226 4.515 4.740 0.001 0.000 0.253 1038 N C 0.161 175.493 175.510 -0.296 0.000 1.024 1038 N CA 0.295 53.223 53.050 -0.205 0.000 0.726 1038 N CB -0.786 37.587 38.487 -0.191 0.000 0.908 1038 N HN 0.535 nan 8.380 nan 0.000 0.542 1039 Y N -0.824 119.482 120.300 0.011 0.000 2.507 1039 Y HA 0.490 5.040 4.550 0.001 0.000 0.263 1039 Y C 1.218 177.118 175.900 0.001 0.000 1.093 1039 Y CA 0.587 58.690 58.100 0.005 0.000 1.285 1039 Y CB 0.771 39.233 38.460 0.004 0.000 1.115 1039 Y HN 0.388 nan 8.280 nan 0.000 0.533 1040 A N -0.736 122.167 122.820 0.139 0.000 2.586 1040 A HA 0.389 4.709 4.320 0.001 0.000 0.291 1040 A C 0.192 177.811 177.584 0.058 0.000 1.062 1040 A CA -0.647 51.438 52.037 0.081 0.000 0.666 1040 A CB 0.683 19.728 19.000 0.076 0.000 1.281 1040 A HN -0.054 nan 8.150 nan 0.000 0.421 1041 E N 0.183 120.407 120.200 0.039 0.000 2.051 1041 E HA -0.082 4.269 4.350 0.001 0.000 0.192 1041 E C 0.366 176.991 176.600 0.042 0.000 0.991 1041 E CA 1.227 57.647 56.400 0.032 0.000 0.799 1041 E CB 0.023 29.737 29.700 0.023 0.000 0.748 1041 E HN 0.511 nan 8.360 nan 0.000 0.449 1042 R N -0.604 119.921 120.500 0.042 0.000 2.854 1042 R HA 0.534 4.875 4.340 0.001 0.000 0.271 1042 R C -1.074 175.253 176.300 0.045 0.000 0.994 1042 R CA -0.577 55.551 56.100 0.047 0.000 0.945 1042 R CB 2.575 32.896 30.300 0.035 0.000 1.194 1042 R HN -0.194 nan 8.270 nan 0.000 0.476 1043 V N 1.580 121.528 119.914 0.056 0.000 2.443 1043 V HA 0.430 4.550 4.120 0.001 0.000 0.293 1043 V C 0.405 176.491 176.094 -0.013 0.000 1.021 1043 V CA -0.917 61.390 62.300 0.012 0.000 0.848 1043 V CB 1.700 33.532 31.823 0.015 0.000 0.998 1043 V HN 0.954 nan 8.190 nan 0.000 0.424 1044 G N 2.941 111.714 108.800 -0.044 0.000 2.559 1044 G HA2 0.361 4.321 3.960 0.001 0.000 0.235 1044 G HA3 0.361 4.321 3.960 0.001 0.000 0.235 1044 G C 1.097 175.957 174.900 -0.066 0.000 1.266 1044 G CA 0.278 45.358 45.100 -0.033 0.000 0.847 1044 G HN 1.070 nan 8.290 nan 0.000 0.583 1045 A N 1.060 123.881 122.820 0.001 0.000 2.015 1045 A HA 0.112 4.433 4.320 0.001 0.000 0.219 1045 A C 2.465 180.045 177.584 -0.007 0.000 1.163 1045 A CA 1.998 54.053 52.037 0.031 0.000 0.646 1045 A CB -0.411 18.631 19.000 0.070 0.000 0.806 1045 A HN 1.019 nan 8.150 nan 0.000 0.448 1046 G N -1.094 107.700 108.800 -0.009 0.000 2.623 1046 G HA2 0.224 4.185 3.960 0.001 0.000 0.214 1046 G HA3 0.224 4.185 3.960 0.001 0.000 0.214 1046 G C 1.523 176.429 174.900 0.010 0.000 1.138 1046 G CA 1.035 46.144 45.100 0.015 0.000 0.794 1046 G HN 0.655 nan 8.290 nan 0.000 0.535 1047 A N 2.332 125.114 122.820 -0.064 0.000 1.835 1047 A HA 0.011 4.332 4.320 0.001 0.000 0.215 1047 A C 1.010 178.561 177.584 -0.056 0.000 1.199 1047 A CA 1.903 53.890 52.037 -0.083 0.000 0.615 1047 A CB -1.232 17.680 19.000 -0.147 0.000 0.838 1047 A HN 0.360 nan 8.150 nan 0.000 0.444 1048 P HA -0.125 nan 4.420 nan 0.000 0.217 1048 P C 1.633 178.953 177.300 0.033 0.000 1.148 1048 P CA 1.684 64.749 63.100 -0.059 0.000 0.828 1048 P CB -0.242 31.397 31.700 -0.101 0.000 0.783 1049 V N -0.516 119.423 119.914 0.041 0.000 2.237 1049 V HA -0.255 3.865 4.120 0.001 0.000 0.245 1049 V C 2.672 178.806 176.094 0.066 0.000 1.046 1049 V CA 1.935 64.269 62.300 0.057 0.000 1.007 1049 V CB -1.546 30.307 31.823 0.050 0.000 0.638 1049 V HN -0.016 nan 8.190 nan 0.000 0.445 1050 Y N -0.092 120.187 120.300 -0.036 0.000 2.151 1050 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 1050 Y C 2.333 178.205 175.900 -0.046 0.000 1.166 1050 Y CA 2.033 60.107 58.100 -0.044 0.000 1.163 1050 Y CB -0.058 38.371 38.460 -0.051 0.000 0.974 1050 Y HN 0.249 nan 8.280 nan 0.000 0.511 1051 L N 0.522 121.879 121.223 0.223 0.000 2.005 1051 L HA -0.085 4.255 4.340 0.001 0.000 0.207 1051 L C 2.470 179.380 176.870 0.066 0.000 1.072 1051 L CA 2.145 57.064 54.840 0.131 0.000 0.744 1051 L CB -1.523 40.565 42.059 0.049 0.000 0.895 1051 L HN 0.224 nan 8.230 nan 0.000 0.433 1052 A N -0.210 122.652 122.820 0.069 0.000 1.917 1052 A HA -0.205 4.115 4.320 0.001 0.000 0.219 1052 A C 2.470 180.019 177.584 -0.059 0.000 1.182 1052 A CA 2.345 54.432 52.037 0.084 0.000 0.633 1052 A CB -1.312 17.772 19.000 0.140 0.000 0.819 1052 A HN 0.649 nan 8.150 nan 0.000 0.448 1053 A N -0.568 122.211 122.820 -0.069 0.000 1.851 1053 A HA -0.058 4.262 4.320 0.001 0.000 0.216 1053 A C 2.228 179.723 177.584 -0.150 0.000 1.195 1053 A CA 1.984 53.938 52.037 -0.138 0.000 0.622 1053 A CB -1.187 17.703 19.000 -0.184 0.000 0.831 1053 A HN 0.516 nan 8.150 nan 0.000 0.444 1054 V N 0.129 119.988 119.914 -0.091 0.000 2.324 1054 V HA -0.299 3.822 4.120 0.001 0.000 0.250 1054 V C 2.573 178.643 176.094 -0.040 0.000 1.060 1054 V CA 2.108 64.401 62.300 -0.011 0.000 1.042 1054 V CB -0.838 31.027 31.823 0.070 0.000 0.650 1054 V HN 0.549 nan 8.190 nan 0.000 0.450 1055 L N -0.486 120.652 121.223 -0.140 0.000 2.027 1055 L HA -0.168 4.173 4.340 0.001 0.000 0.206 1055 L C 2.622 179.119 176.870 -0.621 0.000 1.074 1055 L CA 1.858 56.564 54.840 -0.225 0.000 0.745 1055 L CB -0.557 41.464 42.059 -0.064 0.000 0.898 1055 L HN 0.390 nan 8.230 nan 0.000 0.433 1056 E N -0.219 119.305 120.200 -1.127 0.000 2.038 1056 E HA -0.310 4.040 4.350 0.001 0.000 0.195 1056 E C 2.221 178.540 176.600 -0.468 0.000 1.000 1056 E CA 1.751 57.367 56.400 -1.307 0.000 0.803 1056 E CB -0.242 28.928 29.700 -0.883 0.000 0.750 1056 E HN 0.433 nan 8.360 nan 0.000 0.448 1057 Y N 1.168 121.262 120.300 -0.344 0.000 2.114 1057 Y HA -0.230 4.321 4.550 0.001 0.000 0.282 1057 Y C 1.943 177.761 175.900 -0.137 0.000 1.165 1057 Y CA 1.772 59.757 58.100 -0.191 0.000 1.148 1057 Y CB -0.334 38.032 38.460 -0.157 0.000 0.972 1057 Y HN 0.044 nan 8.280 nan 0.000 0.504 1058 L N -0.848 120.146 121.223 -0.380 0.000 2.141 1058 L HA -0.193 4.147 4.340 0.001 0.000 0.209 1058 L C 2.354 179.051 176.870 -0.288 0.000 1.094 1058 L CA 1.614 56.228 54.840 -0.378 0.000 0.763 1058 L CB -0.738 41.258 42.059 -0.105 0.000 0.908 1058 L HN 0.230 nan 8.230 nan 0.000 0.437 1059 T N -0.174 114.250 114.554 -0.216 0.000 2.746 1059 T HA -0.157 4.194 4.350 0.001 0.000 0.267 1059 T C 2.016 176.648 174.700 -0.113 0.000 1.039 1059 T CA 1.321 63.368 62.100 -0.089 0.000 1.142 1059 T CB -0.152 68.747 68.868 0.051 0.000 0.866 1059 T HN 0.446 nan 8.240 nan 0.000 0.444 1060 A N 1.363 124.073 122.820 -0.183 0.000 1.877 1060 A HA -0.130 4.190 4.320 0.001 0.000 0.216 1060 A C 2.184 179.655 177.584 -0.188 0.000 1.186 1060 A CA 1.988 53.935 52.037 -0.149 0.000 0.620 1060 A CB -0.689 18.222 19.000 -0.149 0.000 0.822 1060 A HN 0.438 nan 8.150 nan 0.000 0.443 1061 E N -0.145 119.849 120.200 -0.343 0.000 2.070 1061 E HA -0.198 4.153 4.350 0.001 0.000 0.197 1061 E C 1.586 178.093 176.600 -0.155 0.000 1.004 1061 E CA 1.699 57.919 56.400 -0.299 0.000 0.805 1061 E CB -0.335 29.086 29.700 -0.466 0.000 0.744 1061 E HN 0.567 nan 8.360 nan 0.000 0.451 1062 I N -0.192 120.300 120.570 -0.130 0.000 2.233 1062 I HA -0.181 3.989 4.170 0.001 0.000 0.243 1062 I C 2.194 178.288 176.117 -0.038 0.000 1.093 1062 I CA 0.786 62.048 61.300 -0.064 0.000 1.380 1062 I CB -0.363 37.611 38.000 -0.043 0.000 1.067 1062 I HN 0.121 nan 8.210 nan 0.000 0.413 1063 L N 0.085 121.287 121.223 -0.035 0.000 2.042 1063 L HA -0.250 4.090 4.340 0.001 0.000 0.210 1063 L C 2.558 179.414 176.870 -0.024 0.000 1.076 1063 L CA 1.656 56.487 54.840 -0.015 0.000 0.749 1063 L CB -0.773 41.282 42.059 -0.006 0.000 0.893 1063 L HN 0.293 nan 8.230 nan 0.000 0.432 1064 E N 1.172 121.348 120.200 -0.040 0.000 2.055 1064 E HA -0.270 4.081 4.350 0.001 0.000 0.209 1064 E C 2.046 178.627 176.600 -0.032 0.000 1.036 1064 E CA 2.042 58.419 56.400 -0.038 0.000 0.849 1064 E CB -0.534 29.134 29.700 -0.052 0.000 0.767 1064 E HN 0.420 nan 8.360 nan 0.000 0.461 1065 L N -0.131 121.073 121.223 -0.031 0.000 2.109 1065 L HA -0.016 4.325 4.340 0.001 0.000 0.207 1065 L C 2.679 179.540 176.870 -0.014 0.000 1.086 1065 L CA 0.941 55.768 54.840 -0.021 0.000 0.760 1065 L CB -0.635 41.414 42.059 -0.018 0.000 0.910 1065 L HN 0.309 nan 8.230 nan 0.000 0.437 1066 A N 0.585 123.403 122.820 -0.004 0.000 1.902 1066 A HA -0.096 4.225 4.320 0.001 0.000 0.217 1066 A C 2.431 179.999 177.584 -0.027 0.000 1.181 1066 A CA 1.641 53.690 52.037 0.019 0.000 0.623 1066 A CB -1.240 17.785 19.000 0.042 0.000 0.818 1066 A HN 0.420 nan 8.150 nan 0.000 0.443 1067 G N 0.284 109.063 108.800 -0.036 0.000 2.446 1067 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 1067 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 1067 G C 1.383 176.230 174.900 -0.089 0.000 1.168 1067 G CA 1.117 46.179 45.100 -0.064 0.000 0.771 1067 G HN 0.535 nan 8.290 nan 0.000 0.551 1068 N N 0.317 118.980 118.700 -0.061 0.000 2.149 1068 N HA -0.184 4.557 4.740 0.001 0.000 0.188 1068 N C 2.181 177.645 175.510 -0.078 0.000 1.019 1068 N CA 1.955 54.970 53.050 -0.057 0.000 0.857 1068 N CB -1.003 37.464 38.487 -0.034 0.000 0.997 1068 N HN 0.643 nan 8.380 nan 0.000 0.426 1069 W N 1.178 122.429 121.300 -0.082 0.000 2.402 1069 W HA 0.007 4.667 4.660 0.001 0.000 0.286 1069 W C 2.788 179.153 176.519 -0.258 0.000 1.221 1069 W CA 1.806 59.100 57.345 -0.084 0.000 1.257 1069 W CB -1.207 28.261 29.460 0.013 0.000 1.120 1069 W HN 0.390 nan 8.180 nan 0.000 0.551 1070 E N 1.588 121.532 120.200 -0.426 0.000 2.077 1070 E HA -0.268 4.082 4.350 0.001 0.000 0.193 1070 E C 1.920 178.347 176.600 -0.288 0.000 0.989 1070 E CA 2.170 58.192 56.400 -0.631 0.000 0.800 1070 E CB -1.121 28.326 29.700 -0.421 0.000 0.746 1070 E HN 0.833 nan 8.360 nan 0.000 0.452 1071 R N 0.151 120.551 120.500 -0.167 0.000 2.093 1071 R HA -0.059 4.281 4.340 0.001 0.000 0.224 1071 R C 1.807 178.065 176.300 -0.070 0.000 1.101 1071 R CA 1.388 57.431 56.100 -0.094 0.000 0.979 1071 R CB -0.292 29.970 30.300 -0.064 0.000 0.877 1071 R HN 0.252 nan 8.270 nan 0.000 0.441 1072 D N 1.449 121.807 120.400 -0.069 0.000 2.149 1072 D HA -0.162 4.479 4.640 0.001 0.000 0.194 1072 D C 0.740 177.027 176.300 -0.023 0.000 1.001 1072 D CA 1.179 55.157 54.000 -0.036 0.000 0.849 1072 D CB -0.294 40.491 40.800 -0.025 0.000 0.939 1072 D HN 0.366 nan 8.370 nan 0.000 0.449 1073 N N 0.977 119.659 118.700 -0.030 0.000 2.295 1073 N HA -0.031 4.710 4.740 0.001 0.000 0.221 1073 N C -0.312 175.199 175.510 0.002 0.000 1.129 1073 N CA 0.043 53.099 53.050 0.010 0.000 0.836 1073 N CB 0.538 39.071 38.487 0.075 0.000 1.040 1073 N HN -0.024 nan 8.380 nan 0.000 0.494 1074 K N 0.780 121.167 120.400 -0.022 0.000 3.451 1074 K HA -0.185 4.135 4.320 0.001 0.000 0.273 1074 K C -0.555 176.037 176.600 -0.013 0.000 0.944 1074 K CA 0.936 57.212 56.287 -0.018 0.000 0.734 1074 K CB -1.501 30.996 32.500 -0.005 0.000 1.437 1074 K HN 0.441 nan 8.250 nan 0.000 0.454 1075 K N -0.681 119.697 120.400 -0.037 0.000 2.422 1075 K HA 0.308 4.628 4.320 0.001 0.000 0.251 1075 K C 1.147 177.720 176.600 -0.045 0.000 0.933 1075 K CA -0.292 55.985 56.287 -0.016 0.000 0.798 1075 K CB 1.586 34.109 32.500 0.038 0.000 1.238 1075 K HN 0.173 nan 8.250 nan 0.000 0.428 1076 T N -1.642 112.903 114.554 -0.015 0.000 3.065 1076 T HA 0.055 4.405 4.350 0.001 0.000 0.252 1076 T C 0.714 175.410 174.700 -0.007 0.000 1.099 1076 T CA 0.137 62.226 62.100 -0.019 0.000 1.063 1076 T CB 0.206 69.070 68.868 -0.008 0.000 0.948 1076 T HN 0.414 nan 8.240 nan 0.000 0.506 1077 R N 1.091 121.604 120.500 0.021 0.000 2.343 1077 R HA 0.566 4.906 4.340 0.001 0.000 0.320 1077 R C -0.979 175.392 176.300 0.119 0.000 0.956 1077 R CA -0.876 55.255 56.100 0.050 0.000 0.836 1077 R CB 0.686 31.016 30.300 0.051 0.000 1.151 1077 R HN 0.264 nan 8.270 nan 0.000 0.450 1078 I N 6.981 127.621 120.570 0.116 0.000 2.533 1078 I HA 0.139 4.310 4.170 0.001 0.000 0.284 1078 I C 0.621 176.865 176.117 0.211 0.000 1.109 1078 I CA 0.016 61.467 61.300 0.251 0.000 1.412 1078 I CB 0.575 38.651 38.000 0.128 0.000 1.396 1078 I HN 0.563 nan 8.210 nan 0.000 0.543 1079 I N 3.811 124.510 120.570 0.215 0.000 3.108 1079 I HA 0.519 4.689 4.170 0.001 0.000 0.312 1079 I C -2.291 173.761 176.117 -0.108 0.000 1.095 1079 I CA -2.371 58.906 61.300 -0.039 0.000 1.000 1079 I CB 1.406 39.319 38.000 -0.144 0.000 1.229 1079 I HN 0.202 nan 8.210 nan 0.000 0.454 1080 P HA -0.212 nan 4.420 nan 0.000 0.217 1080 P C 1.454 178.693 177.300 -0.101 0.000 1.158 1080 P CA 1.366 64.425 63.100 -0.069 0.000 0.887 1080 P CB -0.086 31.580 31.700 -0.056 0.000 0.792 1081 R N -0.274 120.106 120.500 -0.198 0.000 2.115 1081 R HA -0.205 4.136 4.340 0.001 0.000 0.239 1081 R C 2.203 178.442 176.300 -0.103 0.000 1.133 1081 R CA 2.225 58.214 56.100 -0.185 0.000 0.935 1081 R CB -1.681 28.454 30.300 -0.276 0.000 0.853 1081 R HN 0.418 nan 8.270 nan 0.000 0.433 1082 H N -0.026 119.043 119.070 -0.002 0.000 2.321 1082 H HA -0.154 4.402 4.556 0.001 0.000 0.295 1082 H C 2.249 177.574 175.328 -0.004 0.000 1.102 1082 H CA 1.696 57.742 56.048 -0.003 0.000 1.266 1082 H CB -0.208 29.552 29.762 -0.003 0.000 1.363 1082 H HN 0.130 nan 8.280 nan 0.000 0.492 1083 L N 0.280 121.562 121.223 0.099 0.000 2.042 1083 L HA -0.259 4.081 4.340 0.001 0.000 0.210 1083 L C 2.764 179.652 176.870 0.030 0.000 1.076 1083 L CA 1.421 56.292 54.840 0.051 0.000 0.749 1083 L CB -0.363 41.714 42.059 0.030 0.000 0.893 1083 L HN 0.314 nan 8.230 nan 0.000 0.432 1084 Q N 0.713 120.523 119.800 0.016 0.000 1.993 1084 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 1084 Q C 2.165 178.176 176.000 0.019 0.000 0.984 1084 Q CA 1.845 57.654 55.803 0.009 0.000 0.837 1084 Q CB -0.492 28.244 28.738 -0.004 0.000 0.902 1084 Q HN 0.431 nan 8.270 nan 0.000 0.423 1085 L N 0.146 121.387 121.223 0.031 0.000 2.043 1085 L HA -0.234 4.106 4.340 0.001 0.000 0.212 1085 L C 2.505 179.394 176.870 0.032 0.000 1.075 1085 L CA 1.255 56.117 54.840 0.037 0.000 0.752 1085 L CB -0.928 41.169 42.059 0.063 0.000 0.891 1085 L HN 0.388 nan 8.230 nan 0.000 0.432 1086 A N -0.283 122.559 122.820 0.037 0.000 1.858 1086 A HA -0.151 4.169 4.320 0.001 0.000 0.216 1086 A C 2.347 179.938 177.584 0.011 0.000 1.190 1086 A CA 1.962 54.012 52.037 0.021 0.000 0.617 1086 A CB -0.896 18.116 19.000 0.021 0.000 0.827 1086 A HN 0.170 nan 8.150 nan 0.000 0.443 1087 V N 0.682 120.603 119.914 0.011 0.000 2.261 1087 V HA -0.243 3.878 4.120 0.001 0.000 0.246 1087 V C 2.706 178.805 176.094 0.007 0.000 1.047 1087 V CA 2.121 64.425 62.300 0.006 0.000 1.015 1087 V CB -0.843 30.984 31.823 0.006 0.000 0.642 1087 V HN 0.511 nan 8.190 nan 0.000 0.446 1088 R N 0.387 120.893 120.500 0.009 0.000 2.115 1088 R HA -0.056 4.284 4.340 0.001 0.000 0.230 1088 R C 1.615 177.920 176.300 0.008 0.000 1.111 1088 R CA 0.947 57.052 56.100 0.008 0.000 0.976 1088 R CB -0.816 29.489 30.300 0.008 0.000 0.870 1088 R HN 0.458 nan 8.270 nan 0.000 0.445 1089 N N 1.482 120.188 118.700 0.010 0.000 2.515 1089 N HA -0.066 4.675 4.740 0.001 0.000 0.191 1089 N C -0.731 174.783 175.510 0.007 0.000 1.182 1089 N CA 0.523 53.578 53.050 0.009 0.000 0.879 1089 N CB 0.001 38.495 38.487 0.010 0.000 0.984 1089 N HN 0.238 nan 8.380 nan 0.000 0.453 1090 D N -0.282 120.122 120.400 0.006 0.000 2.420 1090 D HA 0.040 4.680 4.640 0.001 0.000 0.255 1090 D C 1.084 177.388 176.300 0.007 0.000 1.185 1090 D CA -0.453 53.551 54.000 0.005 0.000 0.904 1090 D CB 0.900 41.701 40.800 0.002 0.000 1.102 1090 D HN 0.075 nan 8.370 nan 0.000 0.534 1091 E N 2.806 123.011 120.200 0.008 0.000 2.208 1091 E HA -0.341 4.010 4.350 0.001 0.000 0.202 1091 E C 0.610 177.216 176.600 0.011 0.000 1.014 1091 E CA 1.675 58.081 56.400 0.009 0.000 0.819 1091 E CB 0.246 29.951 29.700 0.008 0.000 0.735 1091 E HN 0.667 nan 8.360 nan 0.000 0.469 1092 E N 0.275 120.483 120.200 0.013 0.000 2.075 1092 E HA -0.036 4.315 4.350 0.001 0.000 0.190 1092 E C 2.400 179.009 176.600 0.015 0.000 0.969 1092 E CA 0.671 57.081 56.400 0.017 0.000 0.815 1092 E CB -0.080 29.634 29.700 0.023 0.000 0.776 1092 E HN 0.310 nan 8.360 nan 0.000 0.457 1093 L N 1.572 122.801 121.223 0.010 0.000 2.083 1093 L HA -0.202 4.138 4.340 0.001 0.000 0.209 1093 L C 2.412 179.287 176.870 0.007 0.000 1.083 1093 L CA 1.065 55.908 54.840 0.005 0.000 0.752 1093 L CB -0.369 41.688 42.059 -0.004 0.000 0.899 1093 L HN 0.177 nan 8.230 nan 0.000 0.433 1094 N N 0.494 119.198 118.700 0.008 0.000 2.166 1094 N HA -0.258 4.482 4.740 0.001 0.000 0.186 1094 N C 1.818 177.334 175.510 0.009 0.000 1.019 1094 N CA 1.516 54.571 53.050 0.008 0.000 0.856 1094 N CB -0.017 38.474 38.487 0.008 0.000 0.993 1094 N HN 0.158 nan 8.380 nan 0.000 0.426 1095 K N -0.377 120.029 120.400 0.010 0.000 2.062 1095 K HA -0.077 4.244 4.320 0.001 0.000 0.205 1095 K C 1.928 178.536 176.600 0.012 0.000 1.051 1095 K CA 0.770 57.063 56.287 0.011 0.000 0.941 1095 K CB -0.236 32.271 32.500 0.012 0.000 0.719 1095 K HN 0.212 nan 8.250 nan 0.000 0.440 1096 L N 1.280 122.511 121.223 0.014 0.000 2.042 1096 L HA -0.101 4.240 4.340 0.001 0.000 0.210 1096 L C 1.248 178.127 176.870 0.014 0.000 1.076 1096 L CA 1.720 56.570 54.840 0.016 0.000 0.749 1096 L CB -0.061 42.009 42.059 0.017 0.000 0.893 1096 L HN 0.178 nan 8.230 nan 0.000 0.432 1097 L N -0.635 120.595 121.223 0.012 0.000 2.984 1097 L HA 0.291 4.632 4.340 0.001 0.000 0.246 1097 L C 1.835 178.711 176.870 0.010 0.000 1.268 1097 L CA 0.253 55.099 54.840 0.011 0.000 1.054 1097 L CB -0.468 41.597 42.059 0.010 0.000 1.393 1097 L HN 0.271 nan 8.230 nan 0.000 0.532 1098 G N 0.188 108.994 108.800 0.010 0.000 2.535 1098 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 1098 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 1098 G C 1.306 176.211 174.900 0.009 0.000 1.122 1098 G CA 0.244 45.349 45.100 0.009 0.000 0.769 1098 G HN 0.355 nan 8.290 nan 0.000 0.549 1099 R N -0.712 119.793 120.500 0.010 0.000 2.727 1099 R HA 0.394 4.734 4.340 0.001 0.000 0.410 1099 R C -1.115 175.191 176.300 0.010 0.000 1.101 1099 R CA -0.175 55.930 56.100 0.009 0.000 1.045 1099 R CB 1.421 31.727 30.300 0.010 0.000 1.380 1099 R HN 0.124 nan 8.270 nan 0.000 0.587 1100 V N 0.304 120.223 119.914 0.010 0.000 2.769 1100 V HA 0.448 4.568 4.120 0.001 0.000 0.312 1100 V C -0.257 175.842 176.094 0.008 0.000 1.061 1100 V CA -0.450 61.856 62.300 0.010 0.000 0.931 1100 V CB 2.493 34.323 31.823 0.012 0.000 1.010 1100 V HN 0.127 nan 8.190 nan 0.000 0.433 1101 T N 5.588 120.146 114.554 0.007 0.000 2.815 1101 T HA 0.545 4.895 4.350 0.001 0.000 0.289 1101 T C -0.263 174.439 174.700 0.003 0.000 1.000 1101 T CA -0.108 61.995 62.100 0.004 0.000 0.958 1101 T CB 0.831 69.701 68.868 0.003 0.000 0.944 1101 T HN 0.381 nan 8.240 nan 0.000 0.442 1102 I N 3.439 124.009 120.570 0.001 0.000 2.294 1102 I HA 0.320 4.491 4.170 0.001 0.000 0.295 1102 I C 1.140 177.253 176.117 -0.005 0.000 1.098 1102 I CA -0.505 60.795 61.300 -0.001 0.000 1.277 1102 I CB 0.322 38.322 38.000 -0.002 0.000 1.434 1102 I HN 0.705 nan 8.210 nan 0.000 0.498 1103 A N 5.978 128.795 122.820 -0.005 0.000 2.555 1103 A HA 0.013 4.333 4.320 0.001 0.000 0.233 1103 A C 1.073 178.649 177.584 -0.015 0.000 1.060 1103 A CA 0.069 52.101 52.037 -0.008 0.000 0.759 1103 A CB 0.153 19.150 19.000 -0.006 0.000 0.995 1103 A HN 0.805 nan 8.150 nan 0.000 0.506 1104 Q N -1.582 118.208 119.800 -0.017 0.000 2.468 1104 Q HA -0.188 4.152 4.340 0.001 0.000 0.256 1104 Q C 0.378 176.357 176.000 -0.036 0.000 0.984 1104 Q CA 1.567 57.354 55.803 -0.026 0.000 1.110 1104 Q CB -2.100 26.621 28.738 -0.029 0.000 1.527 1104 Q HN 1.385 nan 8.270 nan 0.000 0.535 1105 G N -0.825 107.958 108.800 -0.028 0.000 2.372 1105 G HA2 0.617 4.578 3.960 0.001 0.000 0.323 1105 G HA3 0.617 4.578 3.960 0.001 0.000 0.323 1105 G C 0.668 175.554 174.900 -0.023 0.000 1.152 1105 G CA 0.081 45.163 45.100 -0.030 0.000 0.906 1105 G HN 0.206 nan 8.290 nan 0.000 0.460 1106 G N -0.075 108.710 108.800 -0.025 0.000 3.152 1106 G HA2 0.573 4.534 3.960 0.001 0.000 0.157 1106 G HA3 0.573 4.534 3.960 0.001 0.000 0.157 1106 G C 0.059 174.954 174.900 -0.009 0.000 1.786 1106 G CA 0.665 45.755 45.100 -0.017 0.000 1.055 1106 G HN 1.559 nan 8.290 nan 0.000 0.528 1107 V N -2.506 117.405 119.914 -0.006 0.000 3.078 1107 V HA 0.662 4.783 4.120 0.001 0.000 0.311 1107 V C -0.274 175.820 176.094 0.002 0.000 1.138 1107 V CA -1.269 61.030 62.300 -0.001 0.000 1.007 1107 V CB 1.603 33.425 31.823 -0.001 0.000 1.045 1107 V HN 0.538 nan 8.190 nan 0.000 0.432 1108 L N 2.334 123.559 121.223 0.004 0.000 2.426 1108 L HA 0.384 4.725 4.340 0.001 0.000 0.271 1108 L C -2.047 174.826 176.870 0.006 0.000 1.169 1108 L CA -1.204 53.640 54.840 0.007 0.000 0.836 1108 L CB 0.677 42.741 42.059 0.007 0.000 1.112 1108 L HN 0.523 nan 8.230 nan 0.000 0.465 1109 P HA 0.110 nan 4.420 nan 0.000 0.267 1109 P C -1.078 176.225 177.300 0.005 0.000 1.209 1109 P CA 0.168 63.271 63.100 0.006 0.000 0.763 1109 P CB 0.407 32.112 31.700 0.007 0.000 0.816 1110 N N 3.018 121.721 118.700 0.004 0.000 2.718 1110 N HA 0.370 5.110 4.740 0.001 0.000 0.260 1110 N C -2.030 173.482 175.510 0.003 0.000 1.089 1110 N CA -0.360 52.692 53.050 0.004 0.000 1.021 1110 N CB 0.536 39.025 38.487 0.004 0.000 1.618 1110 N HN -0.002 nan 8.380 nan 0.000 0.554 1111 I N 2.520 123.091 120.570 0.003 0.000 2.439 1111 I HA 0.294 4.464 4.170 0.001 0.000 0.285 1111 I C -0.319 175.799 176.117 0.002 0.000 1.021 1111 I CA -0.553 60.748 61.300 0.002 0.000 1.091 1111 I CB 1.774 39.776 38.000 0.002 0.000 1.242 1111 I HN 0.397 nan 8.210 nan 0.000 0.439 1112 Q N 4.104 123.905 119.800 0.002 0.000 2.264 1112 Q HA -0.015 4.325 4.340 0.001 0.000 0.296 1112 Q C 1.643 177.644 176.000 0.002 0.000 1.103 1112 Q CA 0.473 56.277 55.803 0.002 0.000 0.967 1112 Q CB 0.462 29.201 28.738 0.002 0.000 1.090 1112 Q HN 0.910 nan 8.270 nan 0.000 0.379 1113 S N 1.910 117.612 115.700 0.002 0.000 2.381 1113 S HA -0.227 4.244 4.470 0.001 0.000 0.230 1113 S C 1.639 176.240 174.600 0.002 0.000 1.052 1113 S CA 1.629 59.830 58.200 0.002 0.000 1.068 1113 S CB -0.510 62.691 63.200 0.002 0.000 0.918 1113 S HN 0.503 nan 8.310 nan 0.000 0.448 1114 V N 0.687 120.602 119.914 0.002 0.000 3.284 1114 V HA 0.116 4.237 4.120 0.001 0.000 0.273 1114 V C 1.190 177.285 176.094 0.001 0.000 1.178 1114 V CA 1.446 63.746 62.300 0.001 0.000 1.177 1114 V CB -0.724 31.100 31.823 0.001 0.000 0.793 1114 V HN 0.628 nan 8.190 nan 0.000 0.536 1115 L N -0.936 120.288 121.223 0.001 0.000 3.122 1115 L HA 0.378 4.718 4.340 0.001 0.000 0.274 1115 L C 0.087 176.958 176.870 0.001 0.000 1.222 1115 L CA -0.190 54.651 54.840 0.001 0.000 1.028 1115 L CB 0.429 42.488 42.059 0.001 0.000 1.386 1115 L HN 0.226 nan 8.230 nan 0.000 0.578 1116 L N -2.194 119.030 121.223 0.001 0.000 2.693 1116 L HA 0.621 4.962 4.340 0.001 0.000 0.253 1116 L C -1.419 175.452 176.870 0.001 0.000 1.155 1116 L CA -1.766 53.075 54.840 0.001 0.000 1.026 1116 L CB -1.197 40.863 42.059 0.002 0.000 1.817 1116 L HN -0.191 nan 8.230 nan 0.000 0.556 1117 P HA -0.051 nan 4.420 nan 0.000 0.277 1117 P C -0.009 177.292 177.300 0.001 0.000 1.269 1117 P CA 0.025 63.126 63.100 0.001 0.000 0.840 1117 P CB 0.367 32.067 31.700 0.001 0.000 1.156 1118 K N -0.600 119.801 120.400 0.001 0.000 2.353 1118 K HA 0.131 4.451 4.320 0.001 0.000 0.206 1118 K C 0.195 176.796 176.600 0.001 0.000 1.191 1118 K CA 0.773 57.061 56.287 0.001 0.000 0.897 1118 K CB 0.172 32.673 32.500 0.001 0.000 1.283 1118 K HN 0.249 nan 8.250 nan 0.000 0.477 1119 K N 0.000 120.401 120.400 0.001 0.000 2.780 1119 K HA 0.000 4.320 4.320 0.001 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