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 1wwj_1_B DATA FIRST_RESID 1006 DATA SEQUENCE KTYVLKLYVA GNTPNSVRAL KMLKNILEQE FQGVYALKVI DVLKNPQLAE DATA SEQUENCE EDKILATPTL AKILPPPVRK IIGDLSDREK VLIGLDLLYD E 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 1006 K HA 0.000 nan 4.320 nan 0.000 0.191 1006 K C 0.000 176.311 176.600 -0.481 0.000 0.988 1006 K CA 0.000 56.006 56.287 -0.469 0.000 0.838 1006 K CB 0.000 31.989 32.500 -0.852 0.000 1.064 1007 T N 1.095 115.410 114.554 -0.399 0.000 2.888 1007 T HA 0.440 4.791 4.350 0.000 0.000 0.284 1007 T C -0.807 173.717 174.700 -0.294 0.000 1.017 1007 T CA -0.582 61.331 62.100 -0.310 0.000 1.022 1007 T CB 0.512 69.297 68.868 -0.139 0.000 1.013 1007 T HN 0.283 nan 8.240 nan 0.000 0.465 1008 Y N 0.637 120.833 120.300 -0.174 0.000 2.299 1008 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 1008 Y C 0.199 176.080 175.900 -0.032 0.000 1.164 1008 Y CA -0.788 57.240 58.100 -0.119 0.000 1.234 1008 Y CB 1.009 39.235 38.460 -0.391 0.000 1.219 1008 Y HN 0.226 nan 8.280 nan 0.000 0.497 1009 V N 5.282 125.329 119.914 0.220 0.000 2.376 1009 V HA 0.163 4.283 4.120 0.000 0.000 0.287 1009 V C -0.758 175.434 176.094 0.163 0.000 1.015 1009 V CA -0.774 61.618 62.300 0.154 0.000 0.834 1009 V CB 1.288 33.168 31.823 0.095 0.000 1.001 1009 V HN 0.462 nan 8.190 nan 0.000 0.428 1010 L N 6.250 127.571 121.223 0.164 0.000 2.283 1010 L HA 0.441 4.781 4.340 0.000 0.000 0.287 1010 L C 0.135 177.034 176.870 0.049 0.000 1.073 1010 L CA 0.318 55.228 54.840 0.116 0.000 0.822 1010 L CB 0.299 42.416 42.059 0.096 0.000 1.186 1010 L HN 0.511 nan 8.230 nan 0.000 0.436 1011 K N 5.379 125.806 120.400 0.045 0.000 2.234 1011 K HA 0.455 4.775 4.320 0.000 0.000 0.277 1011 K C -1.242 175.328 176.600 -0.050 0.000 1.038 1011 K CA -0.746 55.511 56.287 -0.050 0.000 0.888 1011 K CB 1.295 33.774 32.500 -0.035 0.000 1.091 1011 K HN 0.403 nan 8.250 nan 0.000 0.467 1012 L N 4.390 125.526 121.223 -0.145 0.000 2.298 1012 L HA 0.297 4.637 4.340 0.000 0.000 0.284 1012 L C -1.081 175.692 176.870 -0.161 0.000 1.013 1012 L CA -0.423 54.378 54.840 -0.065 0.000 0.824 1012 L CB 0.508 42.542 42.059 -0.042 0.000 1.221 1012 L HN 0.447 nan 8.230 nan 0.000 0.418 1013 Y N 3.674 123.976 120.300 0.002 0.000 2.425 1013 Y HA 0.509 5.060 4.550 0.000 0.000 0.347 1013 Y C 0.409 176.309 175.900 0.000 0.000 0.976 1013 Y CA -0.709 57.393 58.100 0.003 0.000 1.190 1013 Y CB 1.143 39.605 38.460 0.003 0.000 1.136 1013 Y HN 0.378 nan 8.280 nan 0.000 0.517 1014 V N 0.151 120.117 119.914 0.087 0.000 2.815 1014 V HA 0.958 5.078 4.120 0.000 0.000 0.314 1014 V C -0.231 175.895 176.094 0.054 0.000 1.064 1014 V CA -1.338 60.996 62.300 0.057 0.000 0.952 1014 V CB 1.804 33.638 31.823 0.019 0.000 1.020 1014 V HN 0.751 nan 8.190 nan 0.000 0.439 1015 A N 2.935 125.779 122.820 0.041 0.000 2.736 1015 A HA 0.849 5.169 4.320 0.000 0.000 0.335 1015 A C 0.927 178.523 177.584 0.021 0.000 1.446 1015 A CA 0.310 52.367 52.037 0.033 0.000 1.028 1015 A CB -0.764 18.253 19.000 0.028 0.000 1.154 1015 A HN 2.804 nan 8.150 nan 0.000 0.507 1016 G N 2.077 110.888 108.800 0.018 0.000 2.693 1016 G HA2 -0.036 3.924 3.960 0.000 0.000 0.226 1016 G HA3 -0.036 3.924 3.960 0.000 0.000 0.226 1016 G C -0.502 174.402 174.900 0.008 0.000 1.354 1016 G CA -0.042 45.065 45.100 0.011 0.000 0.873 1016 G HN 1.952 nan 8.290 nan 0.000 0.562 1017 N N -1.846 116.857 118.700 0.005 0.000 2.571 1017 N HA 0.831 5.571 4.740 0.000 0.000 0.273 1017 N C -0.576 174.936 175.510 0.003 0.000 1.340 1017 N CA 0.117 53.169 53.050 0.003 0.000 0.789 1017 N CB 2.269 40.756 38.487 0.001 0.000 1.514 1017 N HN 1.506 nan 8.380 nan 0.000 0.499 1018 T N -4.199 110.356 114.554 0.002 0.000 2.982 1018 T HA 0.434 4.784 4.350 0.000 0.000 0.321 1018 T C -2.528 172.172 174.700 0.001 0.000 1.229 1018 T CA -1.465 60.636 62.100 0.001 0.000 1.044 1018 T CB 1.728 70.597 68.868 0.002 0.000 1.184 1018 T HN 0.212 nan 8.240 nan 0.000 0.477 1019 P HA -0.223 nan 4.420 nan 0.000 0.222 1019 P C 1.356 178.656 177.300 0.000 0.000 1.155 1019 P CA 1.458 64.558 63.100 0.000 0.000 0.890 1019 P CB 0.049 31.750 31.700 0.001 0.000 0.790 1020 N N -1.335 117.365 118.700 0.000 0.000 2.135 1020 N HA -0.099 4.641 4.740 0.000 0.000 0.186 1020 N C 1.868 177.377 175.510 -0.001 0.000 1.027 1020 N CA 1.797 54.847 53.050 -0.000 0.000 0.849 1020 N CB -1.007 37.479 38.487 -0.000 0.000 1.002 1020 N HN 0.237 nan 8.380 nan 0.000 0.425 1021 S N 0.483 116.182 115.700 -0.001 0.000 2.382 1021 S HA -0.062 4.408 4.470 0.000 0.000 0.228 1021 S C 2.135 176.733 174.600 -0.003 0.000 1.027 1021 S CA 1.056 59.255 58.200 -0.002 0.000 0.991 1021 S CB -0.714 62.486 63.200 -0.001 0.000 0.823 1021 S HN 0.035 nan 8.310 nan 0.000 0.469 1022 V N 2.040 121.952 119.914 -0.002 0.000 2.490 1022 V HA -0.095 4.025 4.120 0.000 0.000 0.250 1022 V C 2.894 178.987 176.094 -0.002 0.000 1.061 1022 V CA 2.117 64.416 62.300 -0.003 0.000 1.064 1022 V CB -0.934 30.888 31.823 -0.002 0.000 0.670 1022 V HN 0.526 nan 8.190 nan 0.000 0.461 1023 R N 0.146 120.645 120.500 -0.001 0.000 2.090 1023 R HA -0.044 4.296 4.340 0.000 0.000 0.228 1023 R C 2.308 178.607 176.300 -0.001 0.000 1.110 1023 R CA 1.321 57.421 56.100 -0.000 0.000 0.973 1023 R CB -0.361 29.939 30.300 0.000 0.000 0.869 1023 R HN 0.469 nan 8.270 nan 0.000 0.440 1024 A N 0.977 123.796 122.820 -0.002 0.000 1.930 1024 A HA -0.095 4.225 4.320 0.000 0.000 0.217 1024 A C 2.121 179.702 177.584 -0.005 0.000 1.175 1024 A CA 0.944 52.979 52.037 -0.004 0.000 0.627 1024 A CB -0.444 18.553 19.000 -0.005 0.000 0.815 1024 A HN 0.318 nan 8.150 nan 0.000 0.443 1025 L N -0.827 120.393 121.223 -0.006 0.000 2.056 1025 L HA -0.192 4.148 4.340 0.000 0.000 0.207 1025 L C 2.583 179.451 176.870 -0.003 0.000 1.078 1025 L CA 1.686 56.522 54.840 -0.008 0.000 0.749 1025 L CB -0.445 41.608 42.059 -0.010 0.000 0.901 1025 L HN 0.383 nan 8.230 nan 0.000 0.433 1026 K N -0.395 120.005 120.400 -0.000 0.000 2.097 1026 K HA -0.235 4.085 4.320 0.000 0.000 0.206 1026 K C 2.098 178.703 176.600 0.008 0.000 1.049 1026 K CA 1.612 57.901 56.287 0.004 0.000 0.933 1026 K CB -0.152 32.350 32.500 0.004 0.000 0.717 1026 K HN 0.244 nan 8.250 nan 0.000 0.442 1027 M N 0.839 120.443 119.600 0.006 0.000 2.086 1027 M HA -0.178 4.302 4.480 0.000 0.000 0.261 1027 M C 2.095 178.404 176.300 0.014 0.000 1.067 1027 M CA 1.360 56.667 55.300 0.010 0.000 1.116 1027 M CB -0.087 32.517 32.600 0.007 0.000 1.348 1027 M HN 0.137 nan 8.290 nan 0.000 0.407 1028 L N 0.893 122.119 121.223 0.005 0.000 2.012 1028 L HA -0.234 4.106 4.340 0.000 0.000 0.210 1028 L C 2.331 179.211 176.870 0.016 0.000 1.073 1028 L CA 2.083 56.923 54.840 0.000 0.000 0.748 1028 L CB -0.915 41.133 42.059 -0.018 0.000 0.891 1028 L HN 0.347 nan 8.230 nan 0.000 0.431 1029 K N -0.386 120.024 120.400 0.016 0.000 2.020 1029 K HA -0.242 4.078 4.320 0.000 0.000 0.212 1029 K C 1.951 178.577 176.600 0.045 0.000 1.050 1029 K CA 2.320 58.624 56.287 0.028 0.000 0.929 1029 K CB -0.303 32.209 32.500 0.019 0.000 0.714 1029 K HN 0.580 nan 8.250 nan 0.000 0.443 1030 N N 0.337 119.059 118.700 0.037 0.000 2.104 1030 N HA -0.153 4.588 4.740 0.000 0.000 0.190 1030 N C 1.958 177.506 175.510 0.063 0.000 1.024 1030 N CA 1.306 54.381 53.050 0.042 0.000 0.853 1030 N CB -0.125 38.379 38.487 0.029 0.000 1.008 1030 N HN 0.194 nan 8.380 nan 0.000 0.424 1031 I N 1.073 121.686 120.570 0.072 0.000 2.286 1031 I HA -0.246 3.924 4.170 0.000 0.000 0.248 1031 I C 1.975 178.216 176.117 0.207 0.000 1.115 1031 I CA 1.012 62.380 61.300 0.114 0.000 1.392 1031 I CB -0.200 37.866 38.000 0.109 0.000 1.065 1031 I HN 0.169 nan 8.210 nan 0.000 0.418 1032 L N 0.182 121.516 121.223 0.184 0.000 2.093 1032 L HA -0.173 4.167 4.340 0.000 0.000 0.208 1032 L C 2.440 179.453 176.870 0.239 0.000 1.085 1032 L CA 1.355 56.352 54.840 0.263 0.000 0.755 1032 L CB -0.483 41.661 42.059 0.143 0.000 0.904 1032 L HN 0.246 nan 8.230 nan 0.000 0.435 1033 E N -0.656 119.629 120.200 0.141 0.000 2.107 1033 E HA -0.203 4.147 4.350 0.000 0.000 0.191 1033 E C 2.171 178.817 176.600 0.076 0.000 0.982 1033 E CA 0.687 57.148 56.400 0.100 0.000 0.809 1033 E CB 0.078 29.817 29.700 0.065 0.000 0.756 1033 E HN 0.455 nan 8.360 nan 0.000 0.459 1034 Q N 0.012 119.850 119.800 0.064 0.000 2.165 1034 Q HA -0.097 4.243 4.340 0.000 0.000 0.197 1034 Q C 1.798 177.784 176.000 -0.024 0.000 0.952 1034 Q CA 0.778 56.593 55.803 0.021 0.000 0.848 1034 Q CB 0.460 29.206 28.738 0.013 0.000 0.931 1034 Q HN 0.186 nan 8.270 nan 0.000 0.470 1035 E N -0.511 119.667 120.200 -0.037 0.000 2.102 1035 E HA -0.018 4.332 4.350 0.000 0.000 0.190 1035 E C 0.468 176.773 176.600 -0.492 0.000 0.971 1035 E CA 0.656 56.870 56.400 -0.309 0.000 0.821 1035 E CB 0.162 29.597 29.700 -0.440 0.000 0.777 1035 E HN 0.220 nan 8.360 nan 0.000 0.460 1036 F N 1.530 121.530 119.950 0.083 0.000 2.879 1036 F HA 0.265 4.792 4.527 0.000 0.000 0.354 1036 F C 0.693 176.568 175.800 0.126 0.000 1.291 1036 F CA -0.725 57.358 58.000 0.138 0.000 1.238 1036 F CB 0.125 39.273 39.000 0.246 0.000 1.005 1036 F HN -0.195 nan 8.300 nan 0.000 0.508 1037 Q N 0.713 120.621 119.800 0.181 0.000 2.349 1037 Q HA 0.305 4.645 4.340 0.000 0.000 0.287 1037 Q C 1.480 177.547 176.000 0.111 0.000 1.044 1037 Q CA 1.404 57.285 55.803 0.129 0.000 0.918 1037 Q CB 0.775 29.553 28.738 0.067 0.000 1.242 1037 Q HN 0.798 nan 8.270 nan 0.000 0.405 1038 G N 2.108 110.959 108.800 0.085 0.000 2.257 1038 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 1038 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 1038 G C 0.533 175.455 174.900 0.036 0.000 0.984 1038 G CA 0.587 45.712 45.100 0.041 0.000 0.626 1038 G HN 0.528 nan 8.290 nan 0.000 0.540 1039 V N -1.268 118.718 119.914 0.120 0.000 2.391 1039 V HA 0.351 4.471 4.120 0.000 0.000 0.237 1039 V C 1.012 177.122 176.094 0.026 0.000 1.046 1039 V CA 1.362 63.727 62.300 0.109 0.000 1.053 1039 V CB -0.230 31.791 31.823 0.330 0.000 0.704 1039 V HN 0.284 nan 8.190 nan 0.000 0.475 1040 Y N -0.350 120.068 120.300 0.197 0.000 2.393 1040 Y HA 0.741 5.291 4.550 0.000 0.000 0.341 1040 Y C 0.087 176.044 175.900 0.095 0.000 0.988 1040 Y CA -0.488 57.695 58.100 0.138 0.000 1.078 1040 Y CB 1.539 40.004 38.460 0.008 0.000 1.203 1040 Y HN 0.201 nan 8.280 nan 0.000 0.453 1041 A N 3.323 126.275 122.820 0.219 0.000 2.355 1041 A HA 0.751 5.071 4.320 0.000 0.000 0.324 1041 A C -1.831 175.821 177.584 0.113 0.000 1.117 1041 A CA -0.693 51.423 52.037 0.132 0.000 0.785 1041 A CB 1.204 20.252 19.000 0.079 0.000 1.254 1041 A HN 0.681 nan 8.150 nan 0.000 0.453 1042 L N 1.220 122.485 121.223 0.070 0.000 2.317 1042 L HA 0.727 5.067 4.340 0.000 0.000 0.281 1042 L C -0.223 176.652 176.870 0.008 0.000 1.024 1042 L CA -0.113 54.748 54.840 0.036 0.000 0.810 1042 L CB 1.312 43.383 42.059 0.020 0.000 1.240 1042 L HN 0.691 nan 8.230 nan 0.000 0.427 1043 K N 4.011 124.400 120.400 -0.019 0.000 2.507 1043 K HA 0.665 4.985 4.320 0.000 0.000 0.251 1043 K C -2.003 174.532 176.600 -0.107 0.000 0.943 1043 K CA -0.671 55.584 56.287 -0.053 0.000 0.794 1043 K CB 1.892 34.360 32.500 -0.053 0.000 1.188 1043 K HN 0.496 nan 8.250 nan 0.000 0.428 1044 V N 5.577 125.427 119.914 -0.107 0.000 2.417 1044 V HA 0.453 4.573 4.120 0.000 0.000 0.291 1044 V C -0.666 175.330 176.094 -0.163 0.000 1.024 1044 V CA -0.878 61.341 62.300 -0.134 0.000 0.861 1044 V CB 1.308 33.086 31.823 -0.075 0.000 0.985 1044 V HN 0.615 nan 8.190 nan 0.000 0.436 1045 I N 3.919 124.333 120.570 -0.260 0.000 2.362 1045 I HA 0.385 4.555 4.170 0.000 0.000 0.289 1045 I C -0.162 175.901 176.117 -0.090 0.000 0.994 1045 I CA -0.187 60.984 61.300 -0.216 0.000 1.158 1045 I CB 1.551 39.310 38.000 -0.401 0.000 1.315 1045 I HN 0.482 nan 8.210 nan 0.000 0.451 1046 D N 5.777 126.158 120.400 -0.031 0.000 2.456 1046 D HA 0.129 4.769 4.640 0.000 0.000 0.219 1046 D C 1.228 177.549 176.300 0.035 0.000 1.126 1046 D CA -0.328 53.676 54.000 0.007 0.000 0.890 1046 D CB 1.331 42.131 40.800 -0.000 0.000 1.025 1046 D HN 0.380 nan 8.370 nan 0.000 0.511 1047 V N 2.733 122.690 119.914 0.072 0.000 2.688 1047 V HA -0.189 3.931 4.120 0.000 0.000 0.256 1047 V C 1.961 178.084 176.094 0.049 0.000 1.084 1047 V CA 1.116 63.466 62.300 0.083 0.000 1.103 1047 V CB -0.824 31.061 31.823 0.104 0.000 0.688 1047 V HN 0.537 nan 8.190 nan 0.000 0.480 1048 L N -0.705 120.539 121.223 0.036 0.000 2.376 1048 L HA 0.006 4.346 4.340 0.000 0.000 0.219 1048 L C 2.611 179.493 176.870 0.020 0.000 1.133 1048 L CA 1.423 56.278 54.840 0.024 0.000 0.816 1048 L CB -0.534 41.536 42.059 0.019 0.000 0.933 1048 L HN 0.354 nan 8.230 nan 0.000 0.449 1049 K N 0.078 120.490 120.400 0.020 0.000 2.313 1049 K HA 0.093 4.414 4.320 0.000 0.000 0.197 1049 K C -0.101 176.511 176.600 0.019 0.000 1.061 1049 K CA 0.350 56.646 56.287 0.015 0.000 0.980 1049 K CB 0.376 32.882 32.500 0.010 0.000 0.888 1049 K HN 0.228 nan 8.250 nan 0.000 0.502 1050 N N 1.093 119.810 118.700 0.027 0.000 2.750 1050 N HA 0.088 4.828 4.740 0.000 0.000 0.253 1050 N C -2.309 173.230 175.510 0.049 0.000 1.408 1050 N CA -1.054 52.016 53.050 0.034 0.000 0.780 1050 N CB 1.539 40.045 38.487 0.033 0.000 1.191 1050 N HN -0.089 nan 8.380 nan 0.000 0.511 1051 P HA -0.155 nan 4.420 nan 0.000 0.216 1051 P C -0.175 177.149 177.300 0.040 0.000 1.153 1051 P CA 1.109 64.233 63.100 0.040 0.000 0.848 1051 P CB 0.389 32.105 31.700 0.026 0.000 0.787 1052 Q N 0.417 120.238 119.800 0.034 0.000 2.286 1052 Q HA 0.240 4.580 4.340 0.000 0.000 0.265 1052 Q C 0.069 176.093 176.000 0.041 0.000 1.080 1052 Q CA 0.128 55.948 55.803 0.029 0.000 0.906 1052 Q CB -0.189 28.562 28.738 0.022 0.000 1.227 1052 Q HN 0.239 nan 8.270 nan 0.000 0.409 1053 L N 1.911 123.154 121.223 0.034 0.000 2.456 1053 L HA 0.226 4.567 4.340 0.000 0.000 0.272 1053 L C 0.497 177.391 176.870 0.039 0.000 1.189 1053 L CA -0.459 54.408 54.840 0.044 0.000 0.846 1053 L CB 0.541 42.600 42.059 -0.000 0.000 1.111 1053 L HN 0.673 nan 8.230 nan 0.000 0.475 1054 A N 2.612 125.466 122.820 0.056 0.000 2.366 1054 A HA 0.083 4.403 4.320 0.000 0.000 0.249 1054 A C 1.158 178.761 177.584 0.032 0.000 1.084 1054 A CA -0.259 51.804 52.037 0.043 0.000 0.794 1054 A CB 0.363 19.393 19.000 0.051 0.000 1.034 1054 A HN 0.936 nan 8.150 nan 0.000 0.491 1055 E N 0.144 120.358 120.200 0.024 0.000 2.147 1055 E HA -0.223 4.127 4.350 0.000 0.000 0.199 1055 E C 1.215 177.827 176.600 0.019 0.000 1.005 1055 E CA 1.707 58.118 56.400 0.017 0.000 0.810 1055 E CB 0.106 29.815 29.700 0.015 0.000 0.736 1055 E HN 0.789 nan 8.360 nan 0.000 0.460 1056 E N 0.572 120.789 120.200 0.028 0.000 2.463 1056 E HA 0.025 4.376 4.350 0.000 0.000 0.193 1056 E C -0.388 176.238 176.600 0.043 0.000 1.041 1056 E CA 0.061 56.481 56.400 0.032 0.000 0.879 1056 E CB 0.177 29.898 29.700 0.035 0.000 0.997 1056 E HN 0.112 nan 8.360 nan 0.000 0.478 1057 D N 2.166 122.594 120.400 0.047 0.000 2.332 1057 D HA 0.343 4.983 4.640 0.000 0.000 0.252 1057 D C 0.106 176.407 176.300 0.003 0.000 1.050 1057 D CA -0.188 53.851 54.000 0.065 0.000 0.970 1057 D CB 1.426 42.295 40.800 0.115 0.000 1.141 1057 D HN 0.106 nan 8.370 nan 0.000 0.485 1058 K N -0.452 119.930 120.400 -0.030 0.000 2.557 1058 K HA 0.576 4.896 4.320 0.000 0.000 0.261 1058 K C -1.456 175.002 176.600 -0.237 0.000 0.932 1058 K CA -0.747 55.475 56.287 -0.108 0.000 0.829 1058 K CB 1.258 33.730 32.500 -0.047 0.000 1.358 1058 K HN 0.267 nan 8.250 nan 0.000 0.430 1059 I N 3.792 124.165 120.570 -0.328 0.000 2.362 1059 I HA 0.340 4.511 4.170 0.000 0.000 0.289 1059 I C -0.580 175.430 176.117 -0.178 0.000 0.994 1059 I CA -1.027 60.020 61.300 -0.423 0.000 1.158 1059 I CB 1.306 38.962 38.000 -0.572 0.000 1.315 1059 I HN 0.397 nan 8.210 nan 0.000 0.451 1060 L N 5.169 126.336 121.223 -0.094 0.000 2.334 1060 L HA 0.670 5.010 4.340 0.000 0.000 0.273 1060 L C 0.518 177.371 176.870 -0.030 0.000 1.013 1060 L CA -0.952 53.859 54.840 -0.048 0.000 0.816 1060 L CB 1.746 43.792 42.059 -0.021 0.000 1.278 1060 L HN 0.622 nan 8.230 nan 0.000 0.431 1061 A N 1.234 124.038 122.820 -0.026 0.000 2.540 1061 A HA 0.162 4.482 4.320 0.000 0.000 0.239 1061 A C 1.273 178.852 177.584 -0.008 0.000 1.061 1061 A CA 0.024 52.051 52.037 -0.017 0.000 0.758 1061 A CB 0.136 19.125 19.000 -0.017 0.000 0.991 1061 A HN 0.907 nan 8.150 nan 0.000 0.502 1062 T N 4.036 118.589 114.554 -0.001 0.000 2.624 1062 T HA -0.137 4.213 4.350 0.000 0.000 0.268 1062 T C -0.495 174.198 174.700 -0.011 0.000 1.041 1062 T CA 2.411 64.510 62.100 -0.001 0.000 1.159 1062 T CB -1.258 67.611 68.868 0.001 0.000 0.863 1062 T HN 0.647 nan 8.240 nan 0.000 0.434 1063 P HA -0.131 nan 4.420 nan 0.000 0.216 1063 P C 1.649 178.938 177.300 -0.018 0.000 1.154 1063 P CA 1.440 64.531 63.100 -0.016 0.000 0.865 1063 P CB -0.303 31.389 31.700 -0.013 0.000 0.789 1064 T N -0.712 113.832 114.554 -0.017 0.000 2.643 1064 T HA -0.115 4.236 4.350 0.000 0.000 0.264 1064 T C 1.611 176.298 174.700 -0.023 0.000 1.045 1064 T CA 1.195 63.284 62.100 -0.019 0.000 1.155 1064 T CB -0.846 68.012 68.868 -0.017 0.000 0.863 1064 T HN -0.043 nan 8.240 nan 0.000 0.420 1065 L N 0.890 122.100 121.223 -0.022 0.000 2.240 1065 L HA 0.290 4.631 4.340 0.000 0.000 0.211 1065 L C 2.716 179.560 176.870 -0.043 0.000 1.106 1065 L CA 0.835 55.657 54.840 -0.029 0.000 0.793 1065 L CB -1.247 40.802 42.059 -0.016 0.000 0.927 1065 L HN 0.222 nan 8.230 nan 0.000 0.446 1066 A N 0.838 123.634 122.820 -0.039 0.000 1.892 1066 A HA -0.290 4.030 4.320 0.000 0.000 0.218 1066 A C 2.241 179.788 177.584 -0.061 0.000 1.188 1066 A CA 2.234 54.239 52.037 -0.053 0.000 0.631 1066 A CB -0.611 18.365 19.000 -0.039 0.000 0.822 1066 A HN 0.581 nan 8.150 nan 0.000 0.447 1067 K N 0.145 120.517 120.400 -0.045 0.000 2.360 1067 K HA -0.088 4.232 4.320 0.000 0.000 0.201 1067 K C 1.274 177.845 176.600 -0.048 0.000 1.046 1067 K CA 1.688 57.950 56.287 -0.042 0.000 0.940 1067 K CB -0.681 31.801 32.500 -0.029 0.000 0.748 1067 K HN 0.675 nan 8.250 nan 0.000 0.465 1068 I N -1.454 119.082 120.570 -0.057 0.000 3.875 1068 I HA 0.255 4.425 4.170 0.000 0.000 0.329 1068 I C -0.100 175.964 176.117 -0.088 0.000 1.295 1068 I CA -0.446 60.819 61.300 -0.058 0.000 1.129 1068 I CB 0.133 38.102 38.000 -0.052 0.000 1.008 1068 I HN -0.059 nan 8.210 nan 0.000 0.413 1069 L N 1.369 122.512 121.223 -0.133 0.000 2.375 1069 L HA 0.583 4.924 4.340 0.000 0.000 0.268 1069 L C -2.109 174.616 176.870 -0.242 0.000 1.058 1069 L CA -2.065 52.625 54.840 -0.250 0.000 0.803 1069 L CB 0.466 42.345 42.059 -0.301 0.000 1.212 1069 L HN -0.128 nan 8.230 nan 0.000 0.451 1070 P HA 0.016 nan 4.420 nan 0.000 0.265 1070 P C -2.076 175.139 177.300 -0.141 0.000 1.187 1070 P CA -0.740 62.225 63.100 -0.225 0.000 0.766 1070 P CB 0.106 31.549 31.700 -0.429 0.000 0.820 1071 P HA -0.220 nan 4.420 nan 0.000 0.219 1071 P C -1.003 176.281 177.300 -0.027 0.000 1.161 1071 P CA 2.864 65.951 63.100 -0.022 0.000 0.909 1071 P CB -1.720 29.990 31.700 0.015 0.000 0.793 1072 P HA -0.104 nan 4.420 nan 0.000 0.216 1072 P C 1.560 178.830 177.300 -0.050 0.000 1.150 1072 P CA 1.430 64.532 63.100 0.004 0.000 0.837 1072 P CB -0.467 31.278 31.700 0.075 0.000 0.786 1073 V N 1.108 120.944 119.914 -0.129 0.000 2.358 1073 V HA -0.183 3.937 4.120 0.000 0.000 0.246 1073 V C 2.891 178.903 176.094 -0.136 0.000 1.047 1073 V CA 1.718 63.907 62.300 -0.185 0.000 1.035 1073 V CB -1.119 30.483 31.823 -0.368 0.000 0.658 1073 V HN 0.057 nan 8.190 nan 0.000 0.452 1074 R N 0.146 120.571 120.500 -0.126 0.000 2.105 1074 R HA -0.229 4.111 4.340 0.000 0.000 0.239 1074 R C 2.346 178.611 176.300 -0.058 0.000 1.135 1074 R CA 1.645 57.692 56.100 -0.088 0.000 0.967 1074 R CB -0.395 29.860 30.300 -0.074 0.000 0.861 1074 R HN 0.356 nan 8.270 nan 0.000 0.442 1075 K N 1.393 121.764 120.400 -0.048 0.000 1.969 1075 K HA -0.108 4.212 4.320 0.000 0.000 0.216 1075 K C 1.914 178.497 176.600 -0.029 0.000 1.048 1075 K CA 1.530 57.799 56.287 -0.030 0.000 0.948 1075 K CB -0.437 32.051 32.500 -0.020 0.000 0.726 1075 K HN 0.055 nan 8.250 nan 0.000 0.442 1076 I N 0.634 121.185 120.570 -0.032 0.000 2.315 1076 I HA -0.286 3.884 4.170 0.000 0.000 0.251 1076 I C 2.085 178.185 176.117 -0.029 0.000 1.125 1076 I CA 1.169 62.453 61.300 -0.027 0.000 1.392 1076 I CB -0.275 37.708 38.000 -0.029 0.000 1.065 1076 I HN 0.225 nan 8.210 nan 0.000 0.424 1077 I N 0.519 121.066 120.570 -0.039 0.000 2.394 1077 I HA -0.170 4.001 4.170 0.000 0.000 0.251 1077 I C 2.626 178.730 176.117 -0.022 0.000 1.136 1077 I CA 1.339 62.619 61.300 -0.033 0.000 1.425 1077 I CB -0.712 37.262 38.000 -0.044 0.000 1.079 1077 I HN 0.260 nan 8.210 nan 0.000 0.425 1078 G N 0.370 109.157 108.800 -0.023 0.000 2.408 1078 G HA2 -0.310 3.651 3.960 0.000 0.000 0.217 1078 G HA3 -0.310 3.651 3.960 0.000 0.000 0.217 1078 G C 1.263 176.156 174.900 -0.011 0.000 1.150 1078 G CA 1.052 46.143 45.100 -0.016 0.000 0.776 1078 G HN 0.333 nan 8.290 nan 0.000 0.542 1079 D N 0.505 120.898 120.400 -0.012 0.000 2.084 1079 D HA -0.079 4.561 4.640 0.000 0.000 0.194 1079 D C 2.604 178.901 176.300 -0.006 0.000 0.990 1079 D CA 0.743 54.738 54.000 -0.008 0.000 0.826 1079 D CB -0.286 40.509 40.800 -0.008 0.000 0.971 1079 D HN 0.293 nan 8.370 nan 0.000 0.453 1080 L N -0.245 120.974 121.223 -0.007 0.000 2.079 1080 L HA -0.138 4.202 4.340 0.000 0.000 0.210 1080 L C 2.607 179.477 176.870 0.000 0.000 1.081 1080 L CA 1.203 56.041 54.840 -0.003 0.000 0.752 1080 L CB -0.640 41.416 42.059 -0.004 0.000 0.896 1080 L HN 0.084 nan 8.230 nan 0.000 0.433 1081 S N -0.475 115.224 115.700 -0.001 0.000 2.325 1081 S HA -0.136 4.334 4.470 0.000 0.000 0.214 1081 S C 1.637 176.237 174.600 -0.001 0.000 1.031 1081 S CA 1.183 59.383 58.200 0.000 0.000 0.972 1081 S CB -0.081 63.118 63.200 -0.002 0.000 0.908 1081 S HN 0.389 nan 8.310 nan 0.000 0.453 1082 D N 0.475 120.873 120.400 -0.003 0.000 2.213 1082 D HA 0.052 4.692 4.640 0.000 0.000 0.205 1082 D C 2.244 178.543 176.300 -0.002 0.000 0.961 1082 D CA 0.702 54.700 54.000 -0.003 0.000 0.853 1082 D CB -0.038 40.759 40.800 -0.005 0.000 0.967 1082 D HN 0.409 nan 8.370 nan 0.000 0.496 1083 R N 0.407 120.906 120.500 -0.003 0.000 2.062 1083 R HA 0.058 4.398 4.340 0.000 0.000 0.218 1083 R C 1.930 178.230 176.300 -0.001 0.000 1.161 1083 R CA 0.409 56.508 56.100 -0.002 0.000 0.994 1083 R CB 0.095 30.394 30.300 -0.003 0.000 0.888 1083 R HN -0.028 nan 8.270 nan 0.000 0.442 1084 E N 1.226 121.426 120.200 -0.001 0.000 2.285 1084 E HA -0.037 4.313 4.350 0.000 0.000 0.194 1084 E C 0.088 176.689 176.600 0.002 0.000 0.997 1084 E CA 0.335 56.735 56.400 0.001 0.000 0.845 1084 E CB 0.034 29.734 29.700 0.000 0.000 0.782 1084 E HN 0.191 nan 8.360 nan 0.000 0.491 1085 K N 0.005 120.406 120.400 0.003 0.000 3.071 1085 K HA -0.164 4.157 4.320 0.000 0.000 0.262 1085 K C 0.945 177.550 176.600 0.007 0.000 0.977 1085 K CA 0.622 56.911 56.287 0.004 0.000 0.721 1085 K CB -1.984 30.518 32.500 0.003 0.000 1.293 1085 K HN 0.189 nan 8.250 nan 0.000 0.475 1086 V N -3.516 116.403 119.914 0.009 0.000 3.635 1086 V HA 0.192 4.312 4.120 0.000 0.000 0.266 1086 V C 0.577 176.684 176.094 0.021 0.000 1.316 1086 V CA -0.130 62.178 62.300 0.013 0.000 1.060 1086 V CB 0.256 32.085 31.823 0.010 0.000 0.820 1086 V HN 0.230 nan 8.190 nan 0.000 0.447 1087 L N 1.507 122.742 121.223 0.020 0.000 2.361 1087 L HA 0.457 4.797 4.340 0.000 0.000 0.278 1087 L C 0.856 177.749 176.870 0.037 0.000 1.113 1087 L CA 0.520 55.379 54.840 0.031 0.000 0.849 1087 L CB 0.620 42.693 42.059 0.022 0.000 1.155 1087 L HN 0.147 nan 8.230 nan 0.000 0.452 1088 I N 3.471 124.077 120.570 0.060 0.000 2.364 1088 I HA 0.256 4.427 4.170 0.000 0.000 0.241 1088 I C 1.231 177.372 176.117 0.040 0.000 1.082 1088 I CA 0.870 62.198 61.300 0.048 0.000 1.401 1088 I CB -0.227 37.810 38.000 0.062 0.000 1.126 1088 I HN 0.755 nan 8.210 nan 0.000 0.429 1089 G N -0.181 108.668 108.800 0.081 0.000 2.561 1089 G HA2 0.573 4.533 3.960 0.000 0.000 0.310 1089 G HA3 0.573 4.533 3.960 0.000 0.000 0.310 1089 G C -1.858 173.140 174.900 0.164 0.000 1.292 1089 G CA -0.386 44.753 45.100 0.064 0.000 0.811 1089 G HN 0.050 nan 8.290 nan 0.000 0.482 1090 L N -2.860 118.449 121.223 0.144 0.000 2.801 1090 L HA 1.013 5.353 4.340 0.000 0.000 0.264 1090 L C -1.537 175.443 176.870 0.184 0.000 1.086 1090 L CA -1.060 53.915 54.840 0.224 0.000 0.920 1090 L CB 1.710 43.834 42.059 0.109 0.000 1.529 1090 L HN 0.644 nan 8.230 nan 0.000 0.399 1091 D N -0.553 119.968 120.400 0.201 0.000 2.654 1091 D HA 0.615 5.255 4.640 0.000 0.000 0.231 1091 D C -2.090 174.286 176.300 0.127 0.000 1.239 1091 D CA -0.169 53.923 54.000 0.153 0.000 0.790 1091 D CB 2.440 43.367 40.800 0.212 0.000 1.480 1091 D HN 0.744 nan 8.370 nan 0.000 0.442 1092 L N 3.090 124.375 121.223 0.103 0.000 2.316 1092 L HA 0.531 4.871 4.340 0.000 0.000 0.280 1092 L C -1.229 175.736 176.870 0.158 0.000 1.006 1092 L CA -0.380 54.529 54.840 0.116 0.000 0.836 1092 L CB 0.888 42.979 42.059 0.054 0.000 1.221 1092 L HN 0.410 nan 8.230 nan 0.000 0.418 1093 L N 4.194 125.530 121.223 0.189 0.000 2.357 1093 L HA 0.288 4.628 4.340 0.000 0.000 0.273 1093 L C -0.111 176.942 176.870 0.305 0.000 1.080 1093 L CA -0.637 54.322 54.840 0.200 0.000 0.803 1093 L CB 0.778 42.921 42.059 0.140 0.000 1.174 1093 L HN 0.550 nan 8.230 nan 0.000 0.443 1094 Y N 1.282 121.638 120.300 0.094 0.000 2.532 1094 Y HA 0.114 4.664 4.550 0.000 0.000 0.283 1094 Y C 0.385 176.267 175.900 -0.030 0.000 1.181 1094 Y CA -0.706 57.415 58.100 0.034 0.000 1.256 1094 Y CB -0.385 38.090 38.460 0.026 0.000 1.112 1094 Y HN 0.682 nan 8.280 nan 0.000 0.521 1095 D N 1.177 121.599 120.400 0.036 0.000 10.877 1095 D HA -0.218 4.422 4.640 0.000 0.000 0.348 1095 D C -0.236 176.038 176.300 -0.043 0.000 3.124 1095 D CA 0.872 54.848 54.000 -0.041 0.000 2.670 1095 D CB 0.435 41.157 40.800 -0.131 0.000 1.183 1095 D HN 0.498 nan 8.370 nan 0.000 0.937 1096 E N 0.000 120.184 120.200 -0.026 0.000 2.725 1096 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1096 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1096 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 1096 E HN 0.000 nan 8.360 nan 0.000 0.440