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 1p3b_1_G DATA FIRST_RESID 1015 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKK 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 1015 K HA 0.000 nan 4.320 nan 0.000 0.191 1015 K C 0.000 176.611 176.600 0.018 0.000 0.988 1015 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1015 K CB 0.000 32.508 32.500 0.014 0.000 1.064 1016 T N 0.301 114.867 114.554 0.020 0.000 2.899 1016 T HA 0.348 4.698 4.350 0.000 0.000 0.295 1016 T C 0.984 175.703 174.700 0.032 0.000 1.033 1016 T CA -0.339 61.777 62.100 0.026 0.000 1.084 1016 T CB 1.027 69.911 68.868 0.027 0.000 0.979 1016 T HN 0.606 nan 8.240 nan 0.000 0.532 1017 R N 1.243 121.767 120.500 0.040 0.000 2.127 1017 R HA -0.078 4.262 4.340 0.000 0.000 0.238 1017 R C 2.685 179.015 176.300 0.050 0.000 1.134 1017 R CA 1.489 57.618 56.100 0.048 0.000 0.975 1017 R CB -0.496 29.843 30.300 0.065 0.000 0.865 1017 R HN 0.693 nan 8.270 nan 0.000 0.447 1018 S N 0.334 116.067 115.700 0.055 0.000 2.402 1018 S HA -0.075 4.395 4.470 0.000 0.000 0.229 1018 S C 1.954 176.582 174.600 0.047 0.000 1.021 1018 S CA 1.299 59.535 58.200 0.062 0.000 0.974 1018 S CB 0.039 63.283 63.200 0.074 0.000 0.800 1018 S HN 0.282 nan 8.310 nan 0.000 0.484 1019 S N 1.795 117.518 115.700 0.038 0.000 2.371 1019 S HA 0.013 4.483 4.470 0.000 0.000 0.224 1019 S C 1.877 176.491 174.600 0.023 0.000 1.029 1019 S CA 0.654 58.871 58.200 0.029 0.000 0.978 1019 S CB -0.158 63.057 63.200 0.025 0.000 0.833 1019 S HN 0.463 nan 8.310 nan 0.000 0.466 1020 R N 1.372 121.886 120.500 0.024 0.000 2.115 1020 R HA 0.110 4.450 4.340 0.000 0.000 0.230 1020 R C 2.226 178.535 176.300 0.015 0.000 1.111 1020 R CA 1.146 57.257 56.100 0.019 0.000 0.976 1020 R CB -0.327 29.986 30.300 0.022 0.000 0.870 1020 R HN 0.399 nan 8.270 nan 0.000 0.445 1021 A N 0.330 123.161 122.820 0.019 0.000 2.178 1021 A HA 0.220 4.540 4.320 0.000 0.000 0.211 1021 A C 1.311 178.897 177.584 0.003 0.000 1.157 1021 A CA 0.640 52.683 52.037 0.010 0.000 0.780 1021 A CB 0.038 19.049 19.000 0.020 0.000 0.828 1021 A HN 0.400 nan 8.150 nan 0.000 0.476 1022 G N -0.670 108.137 108.800 0.013 0.000 2.256 1022 G HA2 -0.185 3.775 3.960 0.000 0.000 0.272 1022 G HA3 -0.185 3.775 3.960 0.000 0.000 0.272 1022 G C -0.194 174.715 174.900 0.016 0.000 1.076 1022 G CA 0.511 45.618 45.100 0.010 0.000 0.882 1022 G HN 0.469 nan 8.290 nan 0.000 0.497 1023 L N -1.143 120.102 121.223 0.037 0.000 2.323 1023 L HA 0.515 4.855 4.340 0.000 0.000 0.265 1023 L C 1.149 178.082 176.870 0.104 0.000 1.012 1023 L CA -1.259 53.617 54.840 0.059 0.000 0.820 1023 L CB 1.628 43.728 42.059 0.069 0.000 1.334 1023 L HN -0.012 nan 8.230 nan 0.000 0.427 1024 Q N 0.499 120.394 119.800 0.158 0.000 2.376 1024 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 1024 Q C -0.299 175.907 176.000 0.344 0.000 0.921 1024 Q CA 0.575 56.510 55.803 0.220 0.000 0.911 1024 Q CB 0.296 29.176 28.738 0.237 0.000 1.032 1024 Q HN 0.308 nan 8.270 nan 0.000 0.510 1025 F N 2.824 122.788 119.950 0.023 0.000 2.375 1025 F HA 0.232 4.759 4.527 -0.000 0.000 0.333 1025 F C -1.630 174.188 175.800 0.030 0.000 1.104 1025 F CA -3.080 54.936 58.000 0.027 0.000 1.149 1025 F CB 0.430 39.449 39.000 0.032 0.000 1.190 1025 F HN -0.131 nan 8.300 nan 0.000 0.533 1026 P HA 0.021 nan 4.420 nan 0.000 0.264 1026 P C 0.819 178.180 177.300 0.102 0.000 1.537 1026 P CA 0.329 63.465 63.100 0.060 0.000 1.189 1026 P CB 0.287 31.983 31.700 -0.008 0.000 1.687 1027 V N 4.317 124.300 119.914 0.114 0.000 2.231 1027 V HA -0.267 3.853 4.120 0.000 0.000 0.248 1027 V C 2.826 179.001 176.094 0.134 0.000 1.054 1027 V CA 2.795 65.168 62.300 0.121 0.000 1.015 1027 V CB -1.741 30.145 31.823 0.104 0.000 0.638 1027 V HN 0.521 nan 8.190 nan 0.000 0.444 1028 G N -0.446 108.421 108.800 0.110 0.000 2.529 1028 G HA2 -0.379 3.581 3.960 0.000 0.000 0.219 1028 G HA3 -0.379 3.581 3.960 0.000 0.000 0.219 1028 G C 1.686 176.648 174.900 0.103 0.000 1.177 1028 G CA 1.314 46.475 45.100 0.103 0.000 0.773 1028 G HN 0.473 nan 8.290 nan 0.000 0.573 1029 R N -0.074 120.469 120.500 0.072 0.000 2.096 1029 R HA -0.093 4.247 4.340 0.000 0.000 0.240 1029 R C 2.687 179.045 176.300 0.095 0.000 1.139 1029 R CA 1.896 58.032 56.100 0.060 0.000 0.952 1029 R CB -0.553 29.763 30.300 0.026 0.000 0.854 1029 R HN 0.257 nan 8.270 nan 0.000 0.436 1030 V N 0.857 120.839 119.914 0.113 0.000 2.252 1030 V HA -0.312 3.808 4.120 0.000 0.000 0.249 1030 V C 2.492 178.684 176.094 0.165 0.000 1.056 1030 V CA 2.285 64.661 62.300 0.127 0.000 1.022 1030 V CB -0.999 30.900 31.823 0.127 0.000 0.641 1030 V HN 0.524 nan 8.190 nan 0.000 0.445 1031 H N 0.618 119.726 119.070 0.064 0.000 2.289 1031 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 1031 H C 2.526 177.889 175.328 0.059 0.000 1.091 1031 H CA 2.517 58.601 56.048 0.059 0.000 1.274 1031 H CB -0.227 29.564 29.762 0.049 0.000 1.364 1031 H HN 0.274 nan 8.280 nan 0.000 0.490 1032 R N -0.052 120.567 120.500 0.199 0.000 2.080 1032 R HA -0.111 4.229 4.340 0.000 0.000 0.236 1032 R C 2.792 179.160 176.300 0.113 0.000 1.137 1032 R CA 1.640 57.797 56.100 0.096 0.000 0.943 1032 R CB -0.266 30.060 30.300 0.042 0.000 0.846 1032 R HN 0.317 nan 8.270 nan 0.000 0.431 1033 L N 0.645 121.939 121.223 0.118 0.000 2.131 1033 L HA -0.199 4.141 4.340 0.000 0.000 0.210 1033 L C 2.447 179.425 176.870 0.180 0.000 1.092 1033 L CA 0.964 55.876 54.840 0.120 0.000 0.759 1033 L CB -0.380 41.748 42.059 0.114 0.000 0.903 1033 L HN 0.291 nan 8.230 nan 0.000 0.435 1034 L N -0.597 120.754 121.223 0.214 0.000 2.046 1034 L HA -0.191 4.149 4.340 0.000 0.000 0.208 1034 L C 2.899 179.924 176.870 0.258 0.000 1.077 1034 L CA 1.262 56.277 54.840 0.292 0.000 0.747 1034 L CB -0.377 41.791 42.059 0.182 0.000 0.896 1034 L HN 0.226 nan 8.230 nan 0.000 0.432 1035 R N -0.229 120.384 120.500 0.189 0.000 2.066 1035 R HA -0.108 4.232 4.340 0.000 0.000 0.232 1035 R C 2.082 178.409 176.300 0.045 0.000 1.131 1035 R CA 0.842 57.015 56.100 0.122 0.000 0.955 1035 R CB -0.203 30.163 30.300 0.110 0.000 0.851 1035 R HN 0.147 nan 8.270 nan 0.000 0.432 1036 K N 0.282 120.704 120.400 0.036 0.000 2.515 1036 K HA -0.036 4.284 4.320 0.000 0.000 0.196 1036 K C 1.818 178.363 176.600 -0.091 0.000 1.038 1036 K CA 0.873 57.151 56.287 -0.015 0.000 0.967 1036 K CB -0.075 32.427 32.500 0.003 0.000 0.780 1036 K HN 0.338 nan 8.250 nan 0.000 0.483 1037 G N 0.842 109.557 108.800 -0.141 0.000 2.430 1037 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 1037 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 1037 G C 0.312 174.786 174.900 -0.711 0.000 1.146 1037 G CA 0.161 44.921 45.100 -0.566 0.000 0.793 1037 G HN 0.397 nan 8.290 nan 0.000 0.537 1038 N N -1.879 116.599 118.700 -0.370 0.000 2.780 1038 N HA -0.172 4.568 4.740 0.000 0.000 0.247 1038 N C 0.295 175.652 175.510 -0.255 0.000 1.076 1038 N CA 0.420 53.331 53.050 -0.232 0.000 0.688 1038 N CB -1.613 36.757 38.487 -0.196 0.000 0.957 1038 N HN 0.551 nan 8.380 nan 0.000 0.551 1039 Y N -1.253 119.054 120.300 0.011 0.000 2.503 1039 Y HA 0.516 5.067 4.550 0.000 0.000 0.277 1039 Y C 1.339 177.241 175.900 0.003 0.000 1.102 1039 Y CA 0.582 58.685 58.100 0.006 0.000 1.261 1039 Y CB 0.602 39.064 38.460 0.004 0.000 1.096 1039 Y HN 0.339 nan 8.280 nan 0.000 0.546 1040 A N -0.507 122.399 122.820 0.143 0.000 2.601 1040 A HA 0.277 4.597 4.320 0.000 0.000 0.291 1040 A C 0.245 177.863 177.584 0.057 0.000 1.075 1040 A CA -0.535 51.552 52.037 0.084 0.000 0.671 1040 A CB 0.816 19.864 19.000 0.080 0.000 1.277 1040 A HN 0.127 nan 8.150 nan 0.000 0.417 1041 E N -0.180 120.044 120.200 0.040 0.000 2.208 1041 E HA -0.017 4.333 4.350 0.000 0.000 0.193 1041 E C 0.551 177.176 176.600 0.041 0.000 0.988 1041 E CA 0.796 57.215 56.400 0.032 0.000 0.828 1041 E CB 0.126 29.840 29.700 0.023 0.000 0.763 1041 E HN 0.516 nan 8.360 nan 0.000 0.478 1042 R N -0.814 119.714 120.500 0.045 0.000 2.912 1042 R HA 0.576 4.916 4.340 0.000 0.000 0.262 1042 R C -1.394 174.941 176.300 0.058 0.000 1.057 1042 R CA -0.896 55.236 56.100 0.052 0.000 0.981 1042 R CB 2.593 32.916 30.300 0.039 0.000 1.201 1042 R HN -0.157 nan 8.270 nan 0.000 0.484 1043 V N 0.844 120.799 119.914 0.068 0.000 2.567 1043 V HA 0.309 4.429 4.120 0.000 0.000 0.298 1043 V C 0.210 176.300 176.094 -0.006 0.000 1.047 1043 V CA -0.967 61.351 62.300 0.030 0.000 0.880 1043 V CB 1.789 33.643 31.823 0.052 0.000 1.009 1043 V HN 0.983 nan 8.190 nan 0.000 0.429 1044 G N 2.789 111.564 108.800 -0.041 0.000 2.484 1044 G HA2 0.354 4.314 3.960 0.000 0.000 0.235 1044 G HA3 0.354 4.314 3.960 0.000 0.000 0.235 1044 G C 1.140 175.995 174.900 -0.076 0.000 1.282 1044 G CA 0.328 45.406 45.100 -0.037 0.000 0.857 1044 G HN 1.164 nan 8.290 nan 0.000 0.571 1045 A N 1.505 124.320 122.820 -0.008 0.000 1.972 1045 A HA 0.072 4.392 4.320 0.000 0.000 0.219 1045 A C 2.474 180.049 177.584 -0.014 0.000 1.169 1045 A CA 2.177 54.226 52.037 0.020 0.000 0.635 1045 A CB -0.433 18.602 19.000 0.059 0.000 0.810 1045 A HN 1.054 nan 8.150 nan 0.000 0.446 1046 G N -1.425 107.370 108.800 -0.008 0.000 2.744 1046 G HA2 0.261 4.221 3.960 0.000 0.000 0.211 1046 G HA3 0.261 4.221 3.960 0.000 0.000 0.211 1046 G C 1.552 176.469 174.900 0.028 0.000 1.146 1046 G CA 0.975 46.089 45.100 0.023 0.000 0.787 1046 G HN 0.673 nan 8.290 nan 0.000 0.534 1047 A N 2.272 125.069 122.820 -0.038 0.000 1.883 1047 A HA -0.018 4.302 4.320 0.000 0.000 0.217 1047 A C 0.972 178.538 177.584 -0.031 0.000 1.186 1047 A CA 1.967 53.973 52.037 -0.051 0.000 0.624 1047 A CB -1.158 17.774 19.000 -0.113 0.000 0.822 1047 A HN 0.386 nan 8.150 nan 0.000 0.444 1048 P HA -0.098 nan 4.420 nan 0.000 0.218 1048 P C 1.588 178.916 177.300 0.048 0.000 1.148 1048 P CA 1.520 64.592 63.100 -0.047 0.000 0.822 1048 P CB -0.203 31.424 31.700 -0.122 0.000 0.784 1049 V N -0.530 119.415 119.914 0.052 0.000 2.244 1049 V HA -0.242 3.878 4.120 0.000 0.000 0.244 1049 V C 2.651 178.800 176.094 0.091 0.000 1.042 1049 V CA 1.704 64.046 62.300 0.069 0.000 1.006 1049 V CB -1.633 30.222 31.823 0.053 0.000 0.641 1049 V HN -0.035 nan 8.190 nan 0.000 0.446 1050 Y N 0.108 120.396 120.300 -0.021 0.000 2.102 1050 Y HA -0.339 4.211 4.550 0.000 0.000 0.280 1050 Y C 2.417 178.304 175.900 -0.021 0.000 1.178 1050 Y CA 2.086 60.170 58.100 -0.027 0.000 1.146 1050 Y CB -0.107 38.331 38.460 -0.036 0.000 0.968 1050 Y HN 0.234 nan 8.280 nan 0.000 0.504 1051 L N 0.540 121.916 121.223 0.254 0.000 1.994 1051 L HA -0.135 4.206 4.340 0.000 0.000 0.208 1051 L C 2.486 179.431 176.870 0.125 0.000 1.071 1051 L CA 2.161 57.098 54.840 0.162 0.000 0.745 1051 L CB -1.571 40.535 42.059 0.078 0.000 0.892 1051 L HN 0.254 nan 8.230 nan 0.000 0.431 1052 A N -0.250 122.644 122.820 0.122 0.000 1.917 1052 A HA -0.227 4.093 4.320 0.000 0.000 0.219 1052 A C 2.481 180.084 177.584 0.031 0.000 1.182 1052 A CA 2.464 54.589 52.037 0.146 0.000 0.633 1052 A CB -1.337 17.759 19.000 0.160 0.000 0.819 1052 A HN 0.651 nan 8.150 nan 0.000 0.448 1053 A N -0.683 122.136 122.820 -0.002 0.000 1.865 1053 A HA -0.051 4.269 4.320 0.000 0.000 0.217 1053 A C 2.270 179.810 177.584 -0.074 0.000 1.191 1053 A CA 2.020 54.008 52.037 -0.081 0.000 0.623 1053 A CB -1.106 17.802 19.000 -0.153 0.000 0.826 1053 A HN 0.472 nan 8.150 nan 0.000 0.444 1054 V N 0.227 120.141 119.914 0.000 0.000 2.295 1054 V HA -0.284 3.837 4.120 0.000 0.000 0.246 1054 V C 2.606 178.716 176.094 0.027 0.000 1.049 1054 V CA 2.060 64.400 62.300 0.068 0.000 1.024 1054 V CB -0.902 31.004 31.823 0.138 0.000 0.648 1054 V HN 0.570 nan 8.190 nan 0.000 0.447 1055 L N -0.286 120.923 121.223 -0.022 0.000 1.989 1055 L HA -0.254 4.086 4.340 0.000 0.000 0.211 1055 L C 2.617 179.232 176.870 -0.425 0.000 1.071 1055 L CA 2.220 57.018 54.840 -0.071 0.000 0.749 1055 L CB -0.716 41.425 42.059 0.138 0.000 0.890 1055 L HN 0.412 nan 8.230 nan 0.000 0.431 1056 E N -0.396 119.258 120.200 -0.910 0.000 2.049 1056 E HA -0.319 4.031 4.350 0.000 0.000 0.198 1056 E C 2.201 178.521 176.600 -0.467 0.000 1.007 1056 E CA 1.901 57.543 56.400 -1.264 0.000 0.809 1056 E CB -0.289 28.864 29.700 -0.912 0.000 0.749 1056 E HN 0.406 nan 8.360 nan 0.000 0.450 1057 Y N 1.294 121.396 120.300 -0.331 0.000 2.040 1057 Y HA -0.278 4.272 4.550 -0.000 0.000 0.275 1057 Y C 1.989 177.809 175.900 -0.133 0.000 1.171 1057 Y CA 1.997 59.986 58.100 -0.185 0.000 1.123 1057 Y CB -0.617 37.762 38.460 -0.136 0.000 0.963 1057 Y HN 0.065 nan 8.280 nan 0.000 0.493 1058 L N -0.789 120.182 121.223 -0.420 0.000 2.131 1058 L HA -0.233 4.107 4.340 0.000 0.000 0.210 1058 L C 2.301 178.997 176.870 -0.291 0.000 1.092 1058 L CA 1.757 56.332 54.840 -0.441 0.000 0.759 1058 L CB -0.827 41.134 42.059 -0.164 0.000 0.903 1058 L HN 0.289 nan 8.230 nan 0.000 0.435 1059 T N -0.209 114.217 114.554 -0.212 0.000 2.777 1059 T HA -0.141 4.209 4.350 0.000 0.000 0.266 1059 T C 2.022 176.653 174.700 -0.116 0.000 1.040 1059 T CA 1.284 63.327 62.100 -0.095 0.000 1.141 1059 T CB -0.155 68.715 68.868 0.003 0.000 0.868 1059 T HN 0.451 nan 8.240 nan 0.000 0.444 1060 A N 1.485 124.199 122.820 -0.177 0.000 1.877 1060 A HA -0.123 4.197 4.320 0.000 0.000 0.216 1060 A C 2.194 179.674 177.584 -0.173 0.000 1.186 1060 A CA 2.007 53.965 52.037 -0.132 0.000 0.620 1060 A CB -0.716 18.222 19.000 -0.104 0.000 0.822 1060 A HN 0.446 nan 8.150 nan 0.000 0.443 1061 E N 0.361 120.358 120.200 -0.338 0.000 2.065 1061 E HA -0.207 4.143 4.350 0.000 0.000 0.201 1061 E C 1.718 178.217 176.600 -0.168 0.000 1.016 1061 E CA 1.926 58.134 56.400 -0.319 0.000 0.818 1061 E CB -0.401 28.974 29.700 -0.542 0.000 0.749 1061 E HN 0.644 nan 8.360 nan 0.000 0.453 1062 I N -0.138 120.345 120.570 -0.144 0.000 2.133 1062 I HA -0.277 3.893 4.170 0.000 0.000 0.238 1062 I C 2.423 178.514 176.117 -0.042 0.000 1.074 1062 I CA 0.991 62.246 61.300 -0.074 0.000 1.342 1062 I CB -0.371 37.598 38.000 -0.051 0.000 1.053 1062 I HN 0.152 nan 8.210 nan 0.000 0.404 1063 L N 0.526 121.729 121.223 -0.033 0.000 2.103 1063 L HA -0.297 4.043 4.340 0.000 0.000 0.215 1063 L C 2.579 179.443 176.870 -0.011 0.000 1.080 1063 L CA 1.596 56.432 54.840 -0.008 0.000 0.764 1063 L CB -0.685 41.375 42.059 0.001 0.000 0.890 1063 L HN 0.332 nan 8.230 nan 0.000 0.435 1064 E N 0.834 121.017 120.200 -0.028 0.000 2.012 1064 E HA -0.225 4.125 4.350 0.000 0.000 0.197 1064 E C 2.147 178.735 176.600 -0.020 0.000 1.007 1064 E CA 1.652 58.038 56.400 -0.023 0.000 0.816 1064 E CB -0.396 29.285 29.700 -0.032 0.000 0.762 1064 E HN 0.377 nan 8.360 nan 0.000 0.451 1065 L N -0.022 121.185 121.223 -0.026 0.000 2.042 1065 L HA -0.176 4.164 4.340 0.000 0.000 0.210 1065 L C 2.595 179.456 176.870 -0.014 0.000 1.076 1065 L CA 1.249 56.077 54.840 -0.021 0.000 0.749 1065 L CB -0.699 41.346 42.059 -0.023 0.000 0.893 1065 L HN 0.263 nan 8.230 nan 0.000 0.432 1066 A N 0.309 123.129 122.820 -0.000 0.000 1.930 1066 A HA -0.075 4.245 4.320 0.000 0.000 0.217 1066 A C 2.414 180.010 177.584 0.020 0.000 1.175 1066 A CA 1.558 53.613 52.037 0.029 0.000 0.627 1066 A CB -1.108 17.921 19.000 0.047 0.000 0.815 1066 A HN 0.437 nan 8.150 nan 0.000 0.443 1067 G N 0.103 108.908 108.800 0.008 0.000 2.408 1067 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 1067 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 1067 G C 1.355 176.235 174.900 -0.032 0.000 1.150 1067 G CA 1.016 46.117 45.100 0.002 0.000 0.776 1067 G HN 0.537 nan 8.290 nan 0.000 0.542 1068 N N 1.424 120.102 118.700 -0.036 0.000 2.188 1068 N HA -0.052 4.688 4.740 0.000 0.000 0.184 1068 N C 2.500 177.956 175.510 -0.090 0.000 1.018 1068 N CA 1.178 54.198 53.050 -0.050 0.000 0.858 1068 N CB -0.604 37.861 38.487 -0.036 0.000 0.989 1068 N HN 0.302 nan 8.380 nan 0.000 0.426 1069 A N 1.292 124.050 122.820 -0.104 0.000 1.892 1069 A HA -0.098 4.222 4.320 0.000 0.000 0.218 1069 A C 2.404 179.754 177.584 -0.389 0.000 1.188 1069 A CA 2.265 54.192 52.037 -0.183 0.000 0.631 1069 A CB -0.992 17.936 19.000 -0.121 0.000 0.822 1069 A HN 0.331 nan 8.150 nan 0.000 0.447 1070 A N -0.609 121.958 122.820 -0.422 0.000 1.902 1070 A HA -0.184 4.136 4.320 0.000 0.000 0.217 1070 A C 2.269 179.720 177.584 -0.222 0.000 1.181 1070 A CA 1.810 53.560 52.037 -0.478 0.000 0.623 1070 A CB -0.546 18.401 19.000 -0.088 0.000 0.818 1070 A HN 0.576 nan 8.150 nan 0.000 0.443 1071 R N -0.166 120.256 120.500 -0.130 0.000 2.082 1071 R HA -0.184 4.156 4.340 0.000 0.000 0.234 1071 R C 1.526 177.777 176.300 -0.081 0.000 1.136 1071 R CA 2.007 58.061 56.100 -0.076 0.000 0.935 1071 R CB -0.536 29.733 30.300 -0.052 0.000 0.842 1071 R HN 0.496 nan 8.270 nan 0.000 0.430 1072 D N -0.039 120.305 120.400 -0.095 0.000 2.190 1072 D HA -0.198 4.442 4.640 0.000 0.000 0.200 1072 D C 1.143 177.396 176.300 -0.079 0.000 0.992 1072 D CA 1.152 55.106 54.000 -0.076 0.000 0.854 1072 D CB -0.457 40.298 40.800 -0.074 0.000 0.936 1072 D HN 0.466 nan 8.370 nan 0.000 0.462 1073 N N 0.433 119.058 118.700 -0.126 0.000 2.449 1073 N HA -0.084 4.656 4.740 0.000 0.000 0.191 1073 N C -0.213 175.273 175.510 -0.040 0.000 1.161 1073 N CA -0.027 52.968 53.050 -0.091 0.000 0.863 1073 N CB 0.095 38.486 38.487 -0.161 0.000 0.980 1073 N HN -0.135 nan 8.380 nan 0.000 0.458 1074 K N -0.185 120.190 120.400 -0.042 0.000 3.209 1074 K HA -0.172 4.148 4.320 0.000 0.000 0.289 1074 K C -0.769 175.830 176.600 -0.001 0.000 1.191 1074 K CA 1.023 57.300 56.287 -0.017 0.000 0.851 1074 K CB -1.636 30.861 32.500 -0.005 0.000 1.242 1074 K HN 0.434 nan 8.250 nan 0.000 0.480 1075 K N -0.596 119.803 120.400 -0.003 0.000 2.306 1075 K HA 0.420 4.740 4.320 0.000 0.000 0.236 1075 K C 1.318 177.941 176.600 0.038 0.000 1.013 1075 K CA 0.013 56.326 56.287 0.043 0.000 0.857 1075 K CB 1.249 33.828 32.500 0.132 0.000 1.214 1075 K HN 0.122 nan 8.250 nan 0.000 0.449 1076 T N -2.557 112.030 114.554 0.055 0.000 2.959 1076 T HA 0.126 4.476 4.350 0.000 0.000 0.254 1076 T C 0.529 175.265 174.700 0.060 0.000 1.003 1076 T CA -0.197 61.929 62.100 0.044 0.000 0.950 1076 T CB 0.257 69.141 68.868 0.027 0.000 1.090 1076 T HN 0.374 nan 8.240 nan 0.000 0.503 1077 R N 1.573 122.120 120.500 0.079 0.000 2.265 1077 R HA 0.564 4.904 4.340 0.000 0.000 0.328 1077 R C -0.678 175.682 176.300 0.101 0.000 0.969 1077 R CA -0.774 55.365 56.100 0.065 0.000 0.832 1077 R CB 0.464 30.784 30.300 0.032 0.000 1.139 1077 R HN 0.293 nan 8.270 nan 0.000 0.457 1078 I N 6.849 127.480 120.570 0.103 0.000 2.648 1078 I HA 0.097 4.267 4.170 0.000 0.000 0.284 1078 I C 0.621 176.701 176.117 -0.063 0.000 1.153 1078 I CA 0.167 61.545 61.300 0.131 0.000 1.426 1078 I CB 0.487 38.551 38.000 0.107 0.000 1.381 1078 I HN 0.587 nan 8.210 nan 0.000 0.571 1079 I N 3.119 123.514 120.570 -0.293 0.000 3.074 1079 I HA 0.458 4.628 4.170 0.000 0.000 0.310 1079 I C -2.408 173.573 176.117 -0.226 0.000 1.153 1079 I CA -2.315 58.811 61.300 -0.290 0.000 0.993 1079 I CB 1.541 39.316 38.000 -0.376 0.000 1.237 1079 I HN 0.195 nan 8.210 nan 0.000 0.443 1080 P HA -0.273 nan 4.420 nan 0.000 0.219 1080 P C 1.463 178.736 177.300 -0.045 0.000 1.161 1080 P CA 1.829 64.890 63.100 -0.065 0.000 0.909 1080 P CB -0.042 31.627 31.700 -0.051 0.000 0.793 1081 R N -0.696 119.758 120.500 -0.076 0.000 2.117 1081 R HA -0.189 4.151 4.340 0.000 0.000 0.243 1081 R C 2.170 178.549 176.300 0.131 0.000 1.143 1081 R CA 1.879 57.986 56.100 0.011 0.000 0.968 1081 R CB -1.526 28.785 30.300 0.017 0.000 0.863 1081 R HN 0.443 nan 8.270 nan 0.000 0.444 1082 H N -0.977 118.092 119.070 -0.002 0.000 2.428 1082 H HA 0.013 4.569 4.556 0.000 0.000 0.296 1082 H C 1.854 177.180 175.328 -0.004 0.000 1.062 1082 H CA 1.122 57.168 56.048 -0.003 0.000 1.350 1082 H CB 0.113 29.874 29.762 -0.002 0.000 1.403 1082 H HN 0.143 nan 8.280 nan 0.000 0.533 1083 L N 0.463 121.752 121.223 0.110 0.000 2.109 1083 L HA -0.156 4.184 4.340 0.000 0.000 0.207 1083 L C 2.672 179.564 176.870 0.038 0.000 1.086 1083 L CA 0.822 55.695 54.840 0.055 0.000 0.760 1083 L CB -0.174 41.902 42.059 0.028 0.000 0.910 1083 L HN 0.217 nan 8.230 nan 0.000 0.437 1084 Q N 0.833 120.656 119.800 0.038 0.000 2.016 1084 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 1084 Q C 2.171 178.189 176.000 0.029 0.000 0.978 1084 Q CA 1.755 57.574 55.803 0.027 0.000 0.833 1084 Q CB -0.331 28.421 28.738 0.023 0.000 0.895 1084 Q HN 0.428 nan 8.270 nan 0.000 0.427 1085 L N 0.018 121.267 121.223 0.044 0.000 2.083 1085 L HA -0.154 4.186 4.340 0.000 0.000 0.209 1085 L C 2.458 179.339 176.870 0.019 0.000 1.083 1085 L CA 1.008 55.867 54.840 0.032 0.000 0.752 1085 L CB -0.820 41.262 42.059 0.039 0.000 0.899 1085 L HN 0.365 nan 8.230 nan 0.000 0.433 1086 A N -0.346 122.489 122.820 0.024 0.000 1.877 1086 A HA -0.144 4.176 4.320 0.000 0.000 0.216 1086 A C 2.353 179.939 177.584 0.003 0.000 1.186 1086 A CA 1.819 53.861 52.037 0.009 0.000 0.620 1086 A CB -0.786 18.221 19.000 0.013 0.000 0.822 1086 A HN 0.165 nan 8.150 nan 0.000 0.443 1087 V N 0.722 120.639 119.914 0.006 0.000 2.244 1087 V HA -0.200 3.921 4.120 0.000 0.000 0.244 1087 V C 2.608 178.703 176.094 0.002 0.000 1.042 1087 V CA 1.993 64.294 62.300 0.001 0.000 1.006 1087 V CB -0.744 31.081 31.823 0.003 0.000 0.641 1087 V HN 0.536 nan 8.190 nan 0.000 0.446 1088 R N 0.576 121.079 120.500 0.006 0.000 2.237 1088 R HA -0.048 4.292 4.340 0.000 0.000 0.219 1088 R C 1.585 177.887 176.300 0.004 0.000 1.080 1088 R CA 0.799 56.903 56.100 0.005 0.000 0.995 1088 R CB -0.822 29.483 30.300 0.007 0.000 0.875 1088 R HN 0.508 nan 8.270 nan 0.000 0.462 1089 N N 1.313 120.015 118.700 0.003 0.000 2.463 1089 N HA -0.069 4.671 4.740 0.000 0.000 0.181 1089 N C -0.335 175.175 175.510 -0.001 0.000 1.078 1089 N CA 0.534 53.584 53.050 0.001 0.000 0.902 1089 N CB 0.129 38.615 38.487 -0.001 0.000 0.970 1089 N HN 0.282 nan 8.380 nan 0.000 0.451 1090 D N 0.060 120.459 120.400 -0.002 0.000 2.344 1090 D HA 0.088 4.728 4.640 0.000 0.000 0.239 1090 D C 0.986 177.286 176.300 0.000 0.000 1.064 1090 D CA -0.473 53.526 54.000 -0.002 0.000 0.829 1090 D CB 1.693 42.489 40.800 -0.006 0.000 1.129 1090 D HN -0.069 nan 8.370 nan 0.000 0.506 1091 E N 2.800 123.001 120.200 0.002 0.000 2.068 1091 E HA -0.316 4.034 4.350 0.000 0.000 0.207 1091 E C 1.076 177.679 176.600 0.005 0.000 1.032 1091 E CA 1.865 58.267 56.400 0.004 0.000 0.839 1091 E CB 0.208 29.911 29.700 0.005 0.000 0.758 1091 E HN 0.673 nan 8.360 nan 0.000 0.457 1092 E N 0.307 120.512 120.200 0.007 0.000 2.012 1092 E HA -0.228 4.122 4.350 0.000 0.000 0.197 1092 E C 2.459 179.063 176.600 0.005 0.000 1.007 1092 E CA 1.393 57.798 56.400 0.010 0.000 0.816 1092 E CB -0.344 29.366 29.700 0.016 0.000 0.762 1092 E HN 0.342 nan 8.360 nan 0.000 0.451 1093 L N 1.212 122.435 121.223 -0.001 0.000 2.013 1093 L HA -0.273 4.067 4.340 0.000 0.000 0.212 1093 L C 2.545 179.414 176.870 -0.002 0.000 1.073 1093 L CA 1.607 56.443 54.840 -0.007 0.000 0.753 1093 L CB -0.625 41.424 42.059 -0.016 0.000 0.890 1093 L HN 0.209 nan 8.230 nan 0.000 0.432 1094 N N 0.286 118.987 118.700 0.000 0.000 2.137 1094 N HA -0.269 4.471 4.740 0.000 0.000 0.190 1094 N C 1.799 177.311 175.510 0.004 0.000 1.017 1094 N CA 1.691 54.743 53.050 0.002 0.000 0.859 1094 N CB -0.056 38.433 38.487 0.003 0.000 1.002 1094 N HN 0.192 nan 8.380 nan 0.000 0.428 1095 K N -0.314 120.089 120.400 0.005 0.000 2.007 1095 K HA -0.096 4.224 4.320 0.000 0.000 0.206 1095 K C 1.932 178.536 176.600 0.007 0.000 1.047 1095 K CA 1.043 57.334 56.287 0.006 0.000 0.937 1095 K CB -0.366 32.138 32.500 0.007 0.000 0.718 1095 K HN 0.233 nan 8.250 nan 0.000 0.438 1096 L N 1.354 122.582 121.223 0.007 0.000 2.189 1096 L HA -0.108 4.232 4.340 0.000 0.000 0.214 1096 L C 1.187 178.062 176.870 0.007 0.000 1.097 1096 L CA 1.642 56.487 54.840 0.008 0.000 0.764 1096 L CB -0.019 42.045 42.059 0.008 0.000 0.900 1096 L HN 0.206 nan 8.230 nan 0.000 0.436 1097 L N -1.092 120.134 121.223 0.006 0.000 3.110 1097 L HA 0.304 4.644 4.340 0.000 0.000 0.266 1097 L C 1.879 178.752 176.870 0.006 0.000 1.257 1097 L CA 0.252 55.095 54.840 0.006 0.000 1.038 1097 L CB -0.307 41.755 42.059 0.005 0.000 1.395 1097 L HN 0.211 nan 8.230 nan 0.000 0.566 1098 G N 0.250 109.054 108.800 0.006 0.000 2.470 1098 G HA2 -0.215 3.746 3.960 0.000 0.000 0.220 1098 G HA3 -0.215 3.746 3.960 0.000 0.000 0.220 1098 G C 1.434 176.338 174.900 0.006 0.000 1.121 1098 G CA 0.350 45.454 45.100 0.006 0.000 0.766 1098 G HN 0.217 nan 8.290 nan 0.000 0.553 1099 R N -0.859 119.645 120.500 0.007 0.000 2.546 1099 R HA 0.391 4.731 4.340 0.000 0.000 0.320 1099 R C -0.440 175.865 176.300 0.008 0.000 1.021 1099 R CA -0.200 55.904 56.100 0.007 0.000 1.088 1099 R CB 0.690 30.995 30.300 0.008 0.000 1.278 1099 R HN 0.161 nan 8.270 nan 0.000 0.557 1100 V N 0.168 120.087 119.914 0.008 0.000 2.547 1100 V HA 0.468 4.588 4.120 0.000 0.000 0.299 1100 V C 0.006 176.104 176.094 0.007 0.000 1.040 1100 V CA -0.579 61.726 62.300 0.008 0.000 0.913 1100 V CB 2.184 34.013 31.823 0.009 0.000 0.992 1100 V HN 0.083 nan 8.190 nan 0.000 0.449 1101 T N 5.473 120.031 114.554 0.007 0.000 2.792 1101 T HA 0.597 4.947 4.350 0.000 0.000 0.280 1101 T C -0.322 174.381 174.700 0.005 0.000 0.990 1101 T CA -0.139 61.964 62.100 0.005 0.000 0.960 1101 T CB 0.933 69.804 68.868 0.005 0.000 0.939 1101 T HN 0.367 nan 8.240 nan 0.000 0.439 1102 I N 3.031 123.604 120.570 0.004 0.000 2.315 1102 I HA 0.455 4.625 4.170 0.000 0.000 0.291 1102 I C 0.920 177.037 176.117 -0.000 0.000 1.006 1102 I CA -0.822 60.479 61.300 0.003 0.000 1.265 1102 I CB 1.067 39.069 38.000 0.004 0.000 1.387 1102 I HN 0.680 nan 8.210 nan 0.000 0.475 1103 A N 5.756 128.575 122.820 -0.002 0.000 2.483 1103 A HA 0.116 4.436 4.320 0.000 0.000 0.238 1103 A C 0.842 178.421 177.584 -0.010 0.000 1.070 1103 A CA -0.039 51.995 52.037 -0.005 0.000 0.770 1103 A CB 0.223 19.220 19.000 -0.006 0.000 1.008 1103 A HN 0.825 nan 8.150 nan 0.000 0.497 1104 Q N -0.348 119.446 119.800 -0.010 0.000 2.461 1104 Q HA -0.221 4.119 4.340 0.000 0.000 0.273 1104 Q C 1.061 177.052 176.000 -0.016 0.000 1.163 1104 Q CA 1.293 57.087 55.803 -0.015 0.000 0.929 1104 Q CB -1.980 26.744 28.738 -0.023 0.000 1.334 1104 Q HN 1.194 nan 8.270 nan 0.000 0.499 1105 G N -1.069 107.727 108.800 -0.007 0.000 2.595 1105 G HA2 0.355 4.315 3.960 0.000 0.000 0.213 1105 G HA3 0.355 4.315 3.960 0.000 0.000 0.213 1105 G C 0.879 175.783 174.900 0.006 0.000 1.141 1105 G CA 0.978 46.078 45.100 -0.001 0.000 0.806 1105 G HN 0.916 nan 8.290 nan 0.000 0.530 1106 G N -0.954 107.848 108.800 0.005 0.000 2.593 1106 G HA2 0.152 4.112 3.960 0.000 0.000 0.237 1106 G HA3 0.152 4.112 3.960 0.000 0.000 0.237 1106 G C -0.093 174.812 174.900 0.009 0.000 1.312 1106 G CA 0.641 45.745 45.100 0.008 0.000 0.896 1106 G HN 1.639 nan 8.290 nan 0.000 0.574 1107 V N -2.858 117.062 119.914 0.011 0.000 3.114 1107 V HA 0.799 4.919 4.120 0.000 0.000 0.308 1107 V C 0.552 176.653 176.094 0.011 0.000 1.168 1107 V CA -1.261 61.045 62.300 0.010 0.000 1.015 1107 V CB 1.748 33.575 31.823 0.007 0.000 1.050 1107 V HN 1.175 nan 8.190 nan 0.000 0.433 1108 L N 2.520 123.749 121.223 0.010 0.000 2.490 1108 L HA 0.329 4.669 4.340 0.000 0.000 0.274 1108 L C -2.026 174.849 176.870 0.008 0.000 1.201 1108 L CA -1.080 53.766 54.840 0.010 0.000 0.869 1108 L CB 0.360 42.423 42.059 0.007 0.000 1.123 1108 L HN 0.529 nan 8.230 nan 0.000 0.484 1109 P HA 0.103 nan 4.420 nan 0.000 0.266 1109 P C -0.936 176.366 177.300 0.005 0.000 1.215 1109 P CA 0.269 63.373 63.100 0.007 0.000 0.763 1109 P CB 0.373 32.077 31.700 0.006 0.000 0.806 1110 N N 3.114 121.817 118.700 0.004 0.000 2.554 1110 N HA 0.369 5.109 4.740 0.000 0.000 0.271 1110 N C -1.886 173.626 175.510 0.003 0.000 1.081 1110 N CA -0.391 52.661 53.050 0.003 0.000 0.994 1110 N CB 0.954 39.443 38.487 0.004 0.000 1.641 1110 N HN 0.103 nan 8.380 nan 0.000 0.511 1111 I N 2.379 122.951 120.570 0.003 0.000 2.439 1111 I HA 0.283 4.453 4.170 0.000 0.000 0.285 1111 I C -0.226 175.892 176.117 0.002 0.000 1.021 1111 I CA -0.942 60.359 61.300 0.002 0.000 1.091 1111 I CB 1.802 39.803 38.000 0.002 0.000 1.242 1111 I HN 0.291 nan 8.210 nan 0.000 0.439 1112 Q N 3.916 123.717 119.800 0.002 0.000 2.320 1112 Q HA -0.049 4.291 4.340 0.000 0.000 0.311 1112 Q C 1.546 177.547 176.000 0.002 0.000 1.083 1112 Q CA 0.406 56.210 55.803 0.002 0.000 1.001 1112 Q CB 0.568 29.307 28.738 0.002 0.000 1.074 1112 Q HN 0.947 nan 8.270 nan 0.000 0.379 1113 S N 2.006 117.707 115.700 0.001 0.000 2.378 1113 S HA -0.237 4.233 4.470 0.000 0.000 0.229 1113 S C 1.673 176.274 174.600 0.001 0.000 1.052 1113 S CA 1.665 59.865 58.200 0.001 0.000 1.084 1113 S CB -0.620 62.581 63.200 0.001 0.000 0.950 1113 S HN 0.512 nan 8.310 nan 0.000 0.440 1114 V N 1.301 121.216 119.914 0.001 0.000 3.140 1114 V HA 0.041 4.161 4.120 0.000 0.000 0.269 1114 V C 1.739 177.834 176.094 0.001 0.000 1.149 1114 V CA 1.519 63.819 62.300 0.001 0.000 1.162 1114 V CB -0.744 31.080 31.823 0.001 0.000 0.756 1114 V HN 0.625 nan 8.190 nan 0.000 0.523 1115 L N -0.696 120.528 121.223 0.001 0.000 2.585 1115 L HA 0.272 4.612 4.340 0.000 0.000 0.226 1115 L C 0.629 177.499 176.870 0.001 0.000 1.113 1115 L CA -0.038 54.803 54.840 0.001 0.000 0.876 1115 L CB -0.010 42.050 42.059 0.001 0.000 1.072 1115 L HN 0.205 nan 8.230 nan 0.000 0.468 1116 L N 1.145 122.369 121.223 0.001 0.000 2.399 1116 L HA 0.331 4.671 4.340 0.000 0.000 0.266 1116 L C -1.655 175.216 176.870 0.001 0.000 1.114 1116 L CA -1.867 52.974 54.840 0.001 0.000 0.804 1116 L CB 0.150 42.210 42.059 0.001 0.000 1.146 1116 L HN -0.078 nan 8.230 nan 0.000 0.451 1117 P HA 0.170 nan 4.420 nan 0.000 0.272 1117 P C -0.614 176.687 177.300 0.001 0.000 1.230 1117 P CA -0.376 62.724 63.100 0.001 0.000 0.788 1117 P CB 1.114 32.814 31.700 0.001 0.000 0.949 1118 K N 0.696 121.097 120.400 0.001 0.000 2.863 1118 K HA 0.208 4.528 4.320 0.000 0.000 0.315 1118 K C 0.430 177.031 176.600 0.001 0.000 1.051 1118 K CA 0.083 56.370 56.287 0.001 0.000 1.028 1118 K CB -0.052 32.449 32.500 0.001 0.000 1.129 1118 K HN 0.353 nan 8.250 nan 0.000 0.459 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 0.000 0.000 0.838 1119 K CB 0.000 32.500 32.500 0.000 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543