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 3gjn_1_A DATA FIRST_RESID 1004 DATA SEQUENCE KHSISDYTEA EFLQLVTTIC DAEATSEEEL DKLITHFEEM TEHPSGSDLI DATA SEQUENCE YWPKEGDDDS PSGIVNTVKQ WRAANGKSGF KQ 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 1004 K HA 0.000 nan 4.320 nan 0.000 0.191 1004 K C 0.000 176.602 176.600 0.003 0.000 0.988 1004 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 1004 K CB 0.000 32.438 32.500 -0.102 0.000 1.064 1005 H N -0.151 118.994 119.070 0.124 0.000 2.431 1005 H HA 0.140 4.723 4.556 0.045 0.000 0.295 1005 H C 0.750 176.172 175.328 0.157 0.000 1.038 1005 H CA 1.506 57.633 56.048 0.132 0.000 1.360 1005 H CB 0.869 30.673 29.762 0.070 0.000 1.433 1005 H HN 0.466 nan 8.280 nan 0.000 0.536 1006 S N 0.182 116.037 115.700 0.258 0.000 2.685 1006 S HA 0.206 4.703 4.470 0.045 0.000 0.282 1006 S C 1.236 175.968 174.600 0.221 0.000 1.159 1006 S CA -0.674 57.637 58.200 0.184 0.000 0.833 1006 S CB 1.153 64.422 63.200 0.114 0.000 1.151 1006 S HN 0.051 nan 8.310 nan 0.000 0.485 1007 I N 0.351 120.985 120.570 0.107 0.000 2.361 1007 I HA -0.081 4.116 4.170 0.045 0.000 0.251 1007 I C 1.875 178.104 176.117 0.185 0.000 1.133 1007 I CA 1.715 63.080 61.300 0.108 0.000 1.413 1007 I CB -2.727 35.082 38.000 -0.318 0.000 1.073 1007 I HN 0.648 nan 8.210 nan 0.000 0.424 1008 S N 1.505 117.241 115.700 0.060 0.000 2.488 1008 S HA -0.154 4.343 4.470 0.045 0.000 0.246 1008 S C 1.115 175.774 174.600 0.099 0.000 0.992 1008 S CA 1.393 59.627 58.200 0.057 0.000 0.963 1008 S CB -0.558 62.650 63.200 0.015 0.000 0.754 1008 S HN 0.575 nan 8.310 nan 0.000 0.519 1009 D N -0.186 120.280 120.400 0.111 0.000 2.328 1009 D HA 0.132 4.799 4.640 0.045 0.000 0.221 1009 D C -0.497 175.748 176.300 -0.092 0.000 1.072 1009 D CA 0.175 54.183 54.000 0.014 0.000 0.850 1009 D CB 0.082 40.869 40.800 -0.022 0.000 0.922 1009 D HN 0.417 nan 8.370 nan 0.000 0.516 1010 Y N 1.258 121.673 120.300 0.192 0.000 2.342 1010 Y HA 0.175 4.750 4.550 0.042 0.000 0.334 1010 Y C 1.287 177.325 175.900 0.230 0.000 1.067 1010 Y CA -0.879 57.366 58.100 0.242 0.000 1.128 1010 Y CB 1.192 39.871 38.460 0.364 0.000 1.200 1010 Y HN -0.245 nan 8.280 nan 0.000 0.464 1011 T N -1.530 113.186 114.554 0.271 0.000 2.904 1011 T HA 0.120 4.497 4.350 0.045 0.000 0.290 1011 T C 1.081 175.757 174.700 -0.039 0.000 1.018 1011 T CA -0.573 61.611 62.100 0.141 0.000 1.075 1011 T CB 1.342 70.257 68.868 0.077 0.000 0.986 1011 T HN 0.867 nan 8.240 nan 0.000 0.523 1012 E N 1.638 121.640 120.200 -0.330 0.000 2.049 1012 E HA -0.221 4.156 4.350 0.045 0.000 0.198 1012 E C 2.341 178.789 176.600 -0.253 0.000 1.007 1012 E CA 1.550 57.533 56.400 -0.694 0.000 0.809 1012 E CB -0.694 28.707 29.700 -0.499 0.000 0.749 1012 E HN 0.857 nan 8.360 nan 0.000 0.450 1013 A N 0.602 123.360 122.820 -0.103 0.000 1.948 1013 A HA -0.280 4.067 4.320 0.045 0.000 0.220 1013 A C 2.018 179.610 177.584 0.013 0.000 1.177 1013 A CA 1.926 53.942 52.037 -0.035 0.000 0.636 1013 A CB -0.617 18.377 19.000 -0.009 0.000 0.815 1013 A HN 0.405 nan 8.150 nan 0.000 0.449 1014 E N -1.636 118.612 120.200 0.081 0.000 2.028 1014 E HA -0.147 4.230 4.350 0.045 0.000 0.191 1014 E C 1.751 178.485 176.600 0.224 0.000 0.988 1014 E CA 1.239 57.761 56.400 0.204 0.000 0.799 1014 E CB -0.244 29.670 29.700 0.356 0.000 0.755 1014 E HN 0.648 nan 8.360 nan 0.000 0.447 1015 F N 0.869 120.815 119.950 -0.006 0.000 2.216 1015 F HA -0.162 4.389 4.527 0.039 0.000 0.300 1015 F C 1.991 177.707 175.800 -0.140 0.000 1.085 1015 F CA 0.695 58.563 58.000 -0.219 0.000 1.326 1015 F CB -0.020 38.813 39.000 -0.279 0.000 1.027 1015 F HN 0.035 nan 8.300 nan 0.000 0.497 1016 L N 0.567 121.761 121.223 -0.049 0.000 2.083 1016 L HA -0.213 4.154 4.340 0.045 0.000 0.209 1016 L C 2.471 179.272 176.870 -0.116 0.000 1.083 1016 L CA 2.201 56.990 54.840 -0.086 0.000 0.752 1016 L CB -1.052 40.977 42.059 -0.050 0.000 0.899 1016 L HN 0.360 nan 8.230 nan 0.000 0.433 1017 Q N -1.048 118.707 119.800 -0.075 0.000 2.119 1017 Q HA -0.225 4.142 4.340 0.045 0.000 0.201 1017 Q C 2.131 178.070 176.000 -0.101 0.000 0.972 1017 Q CA 1.977 57.745 55.803 -0.059 0.000 0.847 1017 Q CB -0.453 28.283 28.738 -0.003 0.000 0.903 1017 Q HN 0.485 nan 8.270 nan 0.000 0.433 1018 L N -0.176 120.948 121.223 -0.165 0.000 1.989 1018 L HA -0.125 4.242 4.340 0.045 0.000 0.211 1018 L C 2.061 178.770 176.870 -0.269 0.000 1.071 1018 L CA 1.735 56.441 54.840 -0.223 0.000 0.749 1018 L CB -0.637 41.175 42.059 -0.412 0.000 0.890 1018 L HN 0.213 nan 8.230 nan 0.000 0.431 1019 V N -1.256 118.439 119.914 -0.365 0.000 2.809 1019 V HA -0.180 3.967 4.120 0.045 0.000 0.256 1019 V C 2.335 178.297 176.094 -0.221 0.000 1.080 1019 V CA 1.791 63.903 62.300 -0.314 0.000 1.102 1019 V CB -0.962 30.700 31.823 -0.269 0.000 0.705 1019 V HN 0.522 nan 8.190 nan 0.000 0.475 1020 T N -0.442 114.013 114.554 -0.166 0.000 2.937 1020 T HA -0.102 4.275 4.350 0.045 0.000 0.260 1020 T C 2.026 176.662 174.700 -0.107 0.000 1.051 1020 T CA 1.732 63.759 62.100 -0.122 0.000 1.141 1020 T CB -0.119 68.697 68.868 -0.087 0.000 0.879 1020 T HN 0.531 nan 8.240 nan 0.000 0.459 1021 T N 2.611 117.107 114.554 -0.097 0.000 2.643 1021 T HA -0.017 4.360 4.350 0.045 0.000 0.264 1021 T C 1.900 176.549 174.700 -0.085 0.000 1.045 1021 T CA 1.033 63.090 62.100 -0.072 0.000 1.155 1021 T CB -0.476 68.363 68.868 -0.047 0.000 0.863 1021 T HN 0.260 nan 8.240 nan 0.000 0.420 1022 I N 1.132 121.630 120.570 -0.119 0.000 2.109 1022 I HA -0.307 3.890 4.170 0.045 0.000 0.233 1022 I C 2.377 178.411 176.117 -0.140 0.000 1.005 1022 I CA 1.387 62.604 61.300 -0.139 0.000 1.294 1022 I CB -0.704 37.148 38.000 -0.247 0.000 1.005 1022 I HN 0.318 nan 8.210 nan 0.000 0.392 1023 C N 0.670 119.845 119.300 -0.208 0.000 2.452 1023 C HA -0.090 4.397 4.460 0.045 0.000 0.300 1023 C C 0.928 175.851 174.990 -0.111 0.000 1.509 1023 C CA 0.006 58.906 59.018 -0.196 0.000 1.722 1023 C CB -2.085 25.519 27.740 -0.226 0.000 1.591 1023 C HN 0.397 nan 8.230 nan 0.000 0.592 1024 D N 0.767 121.120 120.400 -0.078 0.000 2.477 1024 D HA 0.475 5.142 4.640 0.045 0.000 0.239 1024 D C 0.014 176.297 176.300 -0.028 0.000 1.102 1024 D CA 0.015 53.985 54.000 -0.051 0.000 0.901 1024 D CB 0.567 41.339 40.800 -0.047 0.000 1.026 1024 D HN 0.313 nan 8.370 nan 0.000 0.515 1025 A N 3.308 126.119 122.820 -0.016 0.000 2.445 1025 A HA 0.423 4.770 4.320 0.045 0.000 0.242 1025 A C 0.985 178.561 177.584 -0.013 0.000 1.075 1025 A CA 0.349 52.383 52.037 -0.005 0.000 0.777 1025 A CB 0.253 19.253 19.000 0.000 0.000 1.013 1025 A HN 0.808 nan 8.150 nan 0.000 0.493 1026 E N -0.812 119.381 120.200 -0.011 0.000 4.056 1026 E HA -0.223 4.154 4.350 0.045 0.000 0.188 1026 E C 1.189 177.782 176.600 -0.012 0.000 0.705 1026 E CA 1.055 57.448 56.400 -0.012 0.000 2.666 1026 E CB -1.657 28.034 29.700 -0.015 0.000 1.509 1026 E HN 1.002 nan 8.360 nan 0.000 0.672 1027 A N 0.727 123.539 122.820 -0.013 0.000 2.095 1027 A HA 0.167 4.514 4.320 0.045 0.000 0.212 1027 A C 1.046 178.625 177.584 -0.008 0.000 1.162 1027 A CA 1.365 53.395 52.037 -0.013 0.000 0.753 1027 A CB 0.190 19.179 19.000 -0.019 0.000 0.840 1027 A HN 0.299 nan 8.150 nan 0.000 0.468 1028 T N -1.156 113.395 114.554 -0.005 0.000 2.863 1028 T HA 0.542 4.919 4.350 0.045 0.000 0.285 1028 T C 0.211 174.910 174.700 -0.000 0.000 1.009 1028 T CA 0.102 62.201 62.100 -0.001 0.000 0.989 1028 T CB 1.465 70.336 68.868 0.004 0.000 1.004 1028 T HN 0.521 nan 8.240 nan 0.000 0.455 1029 S N 2.237 117.937 115.700 0.000 0.000 2.612 1029 S HA 0.138 4.635 4.470 0.045 0.000 0.253 1029 S C 0.957 175.558 174.600 0.001 0.000 1.346 1029 S CA -0.452 57.748 58.200 -0.000 0.000 0.976 1029 S CB 0.243 63.443 63.200 0.000 0.000 0.949 1029 S HN 0.783 nan 8.310 nan 0.000 0.584 1030 E N 0.983 121.182 120.200 -0.002 0.000 2.170 1030 E HA -0.071 4.306 4.350 0.045 0.000 0.191 1030 E C 2.048 178.649 176.600 0.002 0.000 0.981 1030 E CA 1.216 57.614 56.400 -0.003 0.000 0.830 1030 E CB -0.301 29.394 29.700 -0.009 0.000 0.775 1030 E HN 0.924 nan 8.360 nan 0.000 0.470 1031 E N 1.266 121.468 120.200 0.003 0.000 2.152 1031 E HA -0.131 4.246 4.350 0.045 0.000 0.192 1031 E C 1.821 178.428 176.600 0.011 0.000 0.983 1031 E CA 0.814 57.218 56.400 0.006 0.000 0.818 1031 E CB -0.226 29.477 29.700 0.004 0.000 0.758 1031 E HN 0.241 nan 8.360 nan 0.000 0.467 1032 E N 0.729 120.935 120.200 0.010 0.000 2.051 1032 E HA -0.177 4.200 4.350 0.045 0.000 0.192 1032 E C 2.009 178.624 176.600 0.023 0.000 0.991 1032 E CA 0.864 57.272 56.400 0.014 0.000 0.799 1032 E CB -0.117 29.589 29.700 0.011 0.000 0.748 1032 E HN 0.129 nan 8.360 nan 0.000 0.449 1033 L N 1.716 122.952 121.223 0.022 0.000 2.042 1033 L HA -0.207 4.160 4.340 0.045 0.000 0.210 1033 L C 1.620 178.517 176.870 0.046 0.000 1.076 1033 L CA 1.840 56.700 54.840 0.032 0.000 0.749 1033 L CB -0.399 41.676 42.059 0.028 0.000 0.893 1033 L HN 0.033 nan 8.230 nan 0.000 0.432 1034 D N -0.183 120.238 120.400 0.035 0.000 2.123 1034 D HA -0.222 4.445 4.640 0.045 0.000 0.196 1034 D C 2.073 178.410 176.300 0.062 0.000 0.992 1034 D CA 1.877 55.901 54.000 0.040 0.000 0.833 1034 D CB 0.074 40.889 40.800 0.026 0.000 0.954 1034 D HN 0.540 nan 8.370 nan 0.000 0.455 1035 K N 0.383 120.816 120.400 0.056 0.000 2.186 1035 K HA 0.042 4.389 4.320 0.045 0.000 0.202 1035 K C 2.268 178.935 176.600 0.112 0.000 1.052 1035 K CA 0.514 56.842 56.287 0.067 0.000 0.965 1035 K CB -0.738 31.781 32.500 0.032 0.000 0.746 1035 K HN 0.103 nan 8.250 nan 0.000 0.457 1036 L N 0.859 122.146 121.223 0.107 0.000 2.083 1036 L HA -0.045 4.322 4.340 0.045 0.000 0.209 1036 L C 2.382 179.370 176.870 0.197 0.000 1.083 1036 L CA 1.144 56.078 54.840 0.157 0.000 0.752 1036 L CB -0.559 41.553 42.059 0.090 0.000 0.899 1036 L HN 0.100 nan 8.230 nan 0.000 0.433 1037 I N -0.620 120.039 120.570 0.149 0.000 2.315 1037 I HA -0.222 3.975 4.170 0.045 0.000 0.248 1037 I C 2.451 178.714 176.117 0.242 0.000 1.117 1037 I CA 1.269 62.674 61.300 0.176 0.000 1.404 1037 I CB -0.581 37.503 38.000 0.140 0.000 1.071 1037 I HN 0.247 nan 8.210 nan 0.000 0.419 1038 T N -0.987 113.686 114.554 0.198 0.000 2.668 1038 T HA -0.224 4.153 4.350 0.045 0.000 0.262 1038 T C 1.844 176.687 174.700 0.238 0.000 1.045 1038 T CA 1.352 63.562 62.100 0.184 0.000 1.152 1038 T CB -0.601 68.346 68.868 0.133 0.000 0.864 1038 T HN 0.427 nan 8.240 nan 0.000 0.419 1039 H N -0.147 118.999 119.070 0.127 0.000 2.272 1039 H HA -0.247 4.330 4.556 0.034 0.000 0.289 1039 H C 2.190 177.612 175.328 0.157 0.000 1.100 1039 H CA 2.189 58.318 56.048 0.135 0.000 1.209 1039 H CB -0.362 29.480 29.762 0.133 0.000 1.348 1039 H HN 0.347 nan 8.280 nan 0.000 0.481 1040 F N 1.654 121.617 119.950 0.023 0.000 2.065 1040 F HA -0.228 4.319 4.527 0.033 0.000 0.298 1040 F C 2.491 178.317 175.800 0.045 0.000 1.112 1040 F CA 2.149 60.131 58.000 -0.030 0.000 1.212 1040 F CB -0.495 38.476 39.000 -0.048 0.000 0.975 1040 F HN 0.235 nan 8.300 nan 0.000 0.476 1041 E N -0.228 120.056 120.200 0.140 0.000 2.130 1041 E HA -0.279 4.098 4.350 0.045 0.000 0.196 1041 E C 2.137 178.722 176.600 -0.026 0.000 0.998 1041 E CA 1.857 58.290 56.400 0.055 0.000 0.806 1041 E CB -0.238 29.561 29.700 0.164 0.000 0.738 1041 E HN 0.621 nan 8.360 nan 0.000 0.459 1042 E N -0.480 119.730 120.200 0.016 0.000 2.112 1042 E HA -0.085 4.292 4.350 0.045 0.000 0.190 1042 E C 2.054 178.647 176.600 -0.012 0.000 0.979 1042 E CA 0.564 56.989 56.400 0.042 0.000 0.814 1042 E CB 0.166 29.938 29.700 0.120 0.000 0.762 1042 E HN 0.170 nan 8.360 nan 0.000 0.460 1043 M N 0.363 119.903 119.600 -0.099 0.000 2.132 1043 M HA -0.108 4.399 4.480 0.045 0.000 0.263 1043 M C 2.570 178.773 176.300 -0.161 0.000 1.065 1043 M CA 1.723 56.950 55.300 -0.122 0.000 1.122 1043 M CB -1.178 31.319 32.600 -0.171 0.000 1.365 1043 M HN 0.219 nan 8.290 nan 0.000 0.411 1044 T N -2.637 111.771 114.554 -0.244 0.000 2.978 1044 T HA -0.004 4.373 4.350 0.045 0.000 0.262 1044 T C 0.753 175.429 174.700 -0.039 0.000 1.063 1044 T CA 0.771 62.737 62.100 -0.224 0.000 1.140 1044 T CB -0.257 68.340 68.868 -0.451 0.000 0.886 1044 T HN 0.506 nan 8.240 nan 0.000 0.470 1045 E N -0.100 120.073 120.200 -0.045 0.000 2.805 1045 E HA -0.261 4.116 4.350 0.045 0.000 0.266 1045 E C -0.149 176.387 176.600 -0.106 0.000 1.092 1045 E CA 0.505 56.924 56.400 0.032 0.000 0.781 1045 E CB -2.316 27.472 29.700 0.148 0.000 1.379 1045 E HN 0.822 nan 8.360 nan 0.000 0.433 1046 H N 0.468 119.268 119.070 -0.450 0.000 2.886 1046 H HA 0.037 4.618 4.556 0.041 0.000 0.329 1046 H C -1.002 174.060 175.328 -0.442 0.000 1.044 1046 H CA -0.867 54.660 56.048 -0.869 0.000 1.456 1046 H CB 0.963 30.326 29.762 -0.665 0.000 1.464 1046 H HN -0.074 nan 8.280 nan 0.000 0.573 1047 P HA -0.060 nan 4.420 nan 0.000 0.229 1047 P C 0.678 178.008 177.300 0.051 0.000 1.160 1047 P CA 0.672 63.713 63.100 -0.097 0.000 0.777 1047 P CB 0.453 32.097 31.700 -0.093 0.000 0.814 1048 S N -0.457 115.365 115.700 0.204 0.000 2.603 1048 S HA 0.160 4.657 4.470 0.045 0.000 0.229 1048 S C 1.691 176.343 174.600 0.087 0.000 0.972 1048 S CA 0.564 58.823 58.200 0.098 0.000 0.935 1048 S CB -1.132 62.066 63.200 -0.002 0.000 0.769 1048 S HN 0.430 nan 8.310 nan 0.000 0.536 1049 G N 2.731 111.597 108.800 0.110 0.000 2.685 1049 G HA2 -0.443 3.544 3.960 0.045 0.000 0.357 1049 G HA3 -0.443 3.544 3.960 0.045 0.000 0.357 1049 G C 1.226 176.267 174.900 0.236 0.000 1.272 1049 G CA 1.482 46.690 45.100 0.179 0.000 0.972 1049 G HN 0.883 nan 8.290 nan 0.000 0.550 1050 S N 0.066 115.893 115.700 0.212 0.000 2.522 1050 S HA 0.057 4.554 4.470 0.045 0.000 0.227 1050 S C 1.551 176.279 174.600 0.213 0.000 0.986 1050 S CA 1.481 59.793 58.200 0.187 0.000 0.929 1050 S CB 0.081 63.439 63.200 0.263 0.000 0.769 1050 S HN 0.518 nan 8.310 nan 0.000 0.529 1051 D N 2.549 123.071 120.400 0.204 0.000 2.172 1051 D HA -0.091 4.576 4.640 0.045 0.000 0.196 1051 D C 1.744 178.101 176.300 0.095 0.000 0.999 1051 D CA 0.943 55.077 54.000 0.224 0.000 0.856 1051 D CB -0.474 40.427 40.800 0.167 0.000 0.934 1051 D HN 0.363 nan 8.370 nan 0.000 0.453 1052 L N -0.108 121.112 121.223 -0.006 0.000 2.129 1052 L HA -0.188 4.179 4.340 0.045 0.000 0.212 1052 L C 2.128 178.891 176.870 -0.177 0.000 1.087 1052 L CA 0.843 55.623 54.840 -0.101 0.000 0.757 1052 L CB -0.227 41.771 42.059 -0.102 0.000 0.896 1052 L HN 0.115 nan 8.230 nan 0.000 0.434 1053 I N -2.687 117.709 120.570 -0.291 0.000 2.556 1053 I HA -0.185 4.012 4.170 0.045 0.000 0.251 1053 I C 1.727 177.464 176.117 -0.633 0.000 1.105 1053 I CA 0.926 61.870 61.300 -0.593 0.000 1.436 1053 I CB -0.005 37.407 38.000 -0.980 0.000 1.139 1053 I HN 0.023 nan 8.210 nan 0.000 0.438 1054 Y N -2.253 117.944 120.300 -0.172 0.000 2.498 1054 Y HA 0.110 4.684 4.550 0.041 0.000 0.259 1054 Y C 0.347 175.895 175.900 -0.588 0.000 1.086 1054 Y CA -0.177 57.735 58.100 -0.313 0.000 1.287 1054 Y CB 0.382 38.719 38.460 -0.204 0.000 1.146 1054 Y HN 0.025 nan 8.280 nan 0.000 0.523 1055 W N 2.013 123.360 121.300 0.077 0.000 1.759 1055 W HA 0.415 5.099 4.660 0.040 0.000 0.291 1055 W C -2.708 173.811 176.519 -0.001 0.000 0.855 1055 W CA -1.879 55.488 57.345 0.037 0.000 2.167 1055 W CB 0.272 29.757 29.460 0.040 0.000 2.351 1055 W HN -0.188 nan 8.180 nan 0.000 0.423 1056 P HA 0.228 nan 4.420 nan 0.000 0.281 1056 P C -0.030 177.305 177.300 0.058 0.000 1.249 1056 P CA -0.478 62.638 63.100 0.027 0.000 0.810 1056 P CB 1.052 32.724 31.700 -0.047 0.000 1.008 1057 K N 1.218 121.649 120.400 0.052 0.000 2.414 1057 K HA 0.054 4.401 4.320 0.045 0.000 0.272 1057 K C 0.566 177.185 176.600 0.032 0.000 0.993 1057 K CA -0.071 56.248 56.287 0.052 0.000 0.964 1057 K CB 0.248 32.775 32.500 0.045 0.000 0.925 1057 K HN 0.547 nan 8.250 nan 0.000 0.487 1058 E N 0.511 120.731 120.200 0.034 0.000 2.384 1058 E HA 0.137 4.514 4.350 0.045 0.000 0.266 1058 E C 0.531 177.139 176.600 0.014 0.000 1.012 1058 E CA -0.127 56.285 56.400 0.020 0.000 0.901 1058 E CB 0.373 30.087 29.700 0.023 0.000 0.967 1058 E HN 0.725 nan 8.360 nan 0.000 0.435 1059 G N 2.377 111.180 108.800 0.004 0.000 2.198 1059 G HA2 -0.256 3.731 3.960 0.045 0.000 0.260 1059 G HA3 -0.256 3.731 3.960 0.045 0.000 0.260 1059 G C -0.552 174.351 174.900 0.006 0.000 1.025 1059 G CA 0.319 45.421 45.100 0.004 0.000 0.769 1059 G HN 0.667 nan 8.290 nan 0.000 0.507 1060 D N 0.116 120.517 120.400 0.001 0.000 2.210 1060 D HA 0.458 5.125 4.640 0.045 0.000 0.249 1060 D C -0.002 176.290 176.300 -0.013 0.000 1.062 1060 D CA -0.375 53.625 54.000 -0.000 0.000 0.891 1060 D CB 1.132 41.930 40.800 -0.005 0.000 1.186 1060 D HN 0.158 nan 8.370 nan 0.000 0.432 1061 D N 1.016 121.411 120.400 -0.009 0.000 2.365 1061 D HA 0.033 4.700 4.640 0.045 0.000 0.237 1061 D C -0.128 176.150 176.300 -0.038 0.000 1.190 1061 D CA -0.495 53.494 54.000 -0.019 0.000 0.867 1061 D CB 0.562 41.358 40.800 -0.007 0.000 1.050 1061 D HN 0.228 nan 8.370 nan 0.000 0.491 1062 D N 1.717 122.080 120.400 -0.061 0.000 2.434 1062 D HA -0.007 4.660 4.640 0.045 0.000 0.232 1062 D C -0.243 175.991 176.300 -0.111 0.000 1.166 1062 D CA -0.445 53.497 54.000 -0.097 0.000 0.830 1062 D CB -0.554 40.172 40.800 -0.123 0.000 0.960 1062 D HN 0.178 nan 8.370 nan 0.000 0.497 1063 S N -0.784 114.868 115.700 -0.080 0.000 2.652 1063 S HA 0.348 4.845 4.470 0.045 0.000 0.270 1063 S C -1.687 172.862 174.600 -0.085 0.000 1.243 1063 S CA -1.059 57.092 58.200 -0.081 0.000 0.999 1063 S CB 1.617 64.785 63.200 -0.053 0.000 0.973 1063 S HN -0.198 nan 8.310 nan 0.000 0.544 1064 P HA -0.156 nan 4.420 nan 0.000 0.214 1064 P C 1.589 178.866 177.300 -0.038 0.000 1.172 1064 P CA 1.839 64.885 63.100 -0.090 0.000 0.925 1064 P CB -0.255 31.389 31.700 -0.093 0.000 0.793 1065 S N -0.856 114.830 115.700 -0.023 0.000 2.387 1065 S HA -0.150 4.347 4.470 0.045 0.000 0.230 1065 S C 2.167 176.784 174.600 0.028 0.000 1.035 1065 S CA 1.645 59.850 58.200 0.009 0.000 1.014 1065 S CB -1.543 61.659 63.200 0.002 0.000 0.836 1065 S HN 0.350 nan 8.310 nan 0.000 0.466 1066 G N 0.890 109.694 108.800 0.007 0.000 2.448 1066 G HA2 -0.052 3.935 3.960 0.045 0.000 0.218 1066 G HA3 -0.052 3.935 3.960 0.045 0.000 0.218 1066 G C 1.303 176.222 174.900 0.031 0.000 1.135 1066 G CA 0.389 45.498 45.100 0.016 0.000 0.784 1066 G HN 0.489 nan 8.290 nan 0.000 0.543 1067 I N 0.348 120.929 120.570 0.018 0.000 2.277 1067 I HA -0.087 4.110 4.170 0.045 0.000 0.243 1067 I C 2.715 178.935 176.117 0.172 0.000 1.094 1067 I CA 0.329 61.659 61.300 0.050 0.000 1.393 1067 I CB -0.209 37.777 38.000 -0.023 0.000 1.078 1067 I HN -0.024 nan 8.210 nan 0.000 0.417 1068 V N 1.372 121.411 119.914 0.209 0.000 2.453 1068 V HA -0.354 3.793 4.120 0.045 0.000 0.252 1068 V C 2.231 178.479 176.094 0.256 0.000 1.068 1068 V CA 2.214 64.706 62.300 0.321 0.000 1.070 1068 V CB -1.070 30.906 31.823 0.256 0.000 0.664 1068 V HN 0.557 nan 8.190 nan 0.000 0.461 1069 N N 0.714 119.513 118.700 0.166 0.000 2.051 1069 N HA -0.191 4.576 4.740 0.045 0.000 0.192 1069 N C 2.008 177.615 175.510 0.161 0.000 1.049 1069 N CA 2.452 55.590 53.050 0.147 0.000 0.845 1069 N CB -0.197 38.348 38.487 0.096 0.000 1.031 1069 N HN 0.637 nan 8.380 nan 0.000 0.425 1070 T N -0.807 113.830 114.554 0.138 0.000 2.869 1070 T HA -0.082 4.295 4.350 0.045 0.000 0.270 1070 T C 2.134 176.972 174.700 0.230 0.000 1.082 1070 T CA 1.132 63.325 62.100 0.154 0.000 1.123 1070 T CB -0.630 68.295 68.868 0.095 0.000 0.856 1070 T HN 0.002 nan 8.240 nan 0.000 0.499 1071 V N 1.591 121.642 119.914 0.228 0.000 2.239 1071 V HA -0.085 4.062 4.120 0.045 0.000 0.242 1071 V C 2.753 178.977 176.094 0.217 0.000 1.038 1071 V CA 1.905 64.360 62.300 0.259 0.000 1.002 1071 V CB -0.696 31.269 31.823 0.237 0.000 0.641 1071 V HN 0.457 nan 8.190 nan 0.000 0.449 1072 K N -0.531 119.978 120.400 0.181 0.000 2.117 1072 K HA -0.322 4.025 4.320 0.045 0.000 0.215 1072 K C 2.224 178.877 176.600 0.089 0.000 1.053 1072 K CA 2.270 58.627 56.287 0.117 0.000 0.935 1072 K CB -0.115 32.535 32.500 0.249 0.000 0.719 1072 K HN 0.453 nan 8.250 nan 0.000 0.460 1073 Q N -1.004 118.885 119.800 0.148 0.000 2.062 1073 Q HA -0.158 4.209 4.340 0.045 0.000 0.196 1073 Q C 1.881 177.961 176.000 0.133 0.000 0.967 1073 Q CA 1.415 57.289 55.803 0.119 0.000 0.832 1073 Q CB -0.540 28.272 28.738 0.124 0.000 0.899 1073 Q HN 0.528 nan 8.270 nan 0.000 0.442 1074 W N 2.644 123.967 121.300 0.038 0.000 2.318 1074 W HA -0.217 4.472 4.660 0.048 0.000 0.313 1074 W C 2.139 178.630 176.519 -0.046 0.000 1.221 1074 W CA 1.904 59.260 57.345 0.018 0.000 1.266 1074 W CB -0.096 29.416 29.460 0.087 0.000 1.150 1074 W HN 0.018 nan 8.180 nan 0.000 0.496 1075 R N -0.138 120.366 120.500 0.006 0.000 2.073 1075 R HA -0.135 4.232 4.340 0.045 0.000 0.234 1075 R C 2.455 178.566 176.300 -0.314 0.000 1.134 1075 R CA 1.755 57.689 56.100 -0.277 0.000 0.952 1075 R CB -1.158 29.083 30.300 -0.099 0.000 0.850 1075 R HN 0.270 nan 8.270 nan 0.000 0.433 1076 A N 1.114 123.821 122.820 -0.187 0.000 1.972 1076 A HA -0.059 4.288 4.320 0.045 0.000 0.219 1076 A C 2.281 179.759 177.584 -0.176 0.000 1.169 1076 A CA 1.551 53.493 52.037 -0.158 0.000 0.635 1076 A CB -0.449 18.498 19.000 -0.090 0.000 0.810 1076 A HN 0.407 nan 8.150 nan 0.000 0.446 1077 A N -0.551 122.148 122.820 -0.201 0.000 2.066 1077 A HA -0.048 4.299 4.320 0.045 0.000 0.218 1077 A C 1.564 178.984 177.584 -0.274 0.000 1.157 1077 A CA 1.121 53.043 52.037 -0.191 0.000 0.670 1077 A CB -0.303 18.603 19.000 -0.156 0.000 0.804 1077 A HN 0.561 nan 8.150 nan 0.000 0.453 1078 N N -0.598 117.850 118.700 -0.420 0.000 2.275 1078 N HA 0.153 4.920 4.740 0.045 0.000 0.236 1078 N C 0.849 176.154 175.510 -0.341 0.000 1.154 1078 N CA 0.572 53.341 53.050 -0.469 0.000 0.866 1078 N CB 0.481 38.449 38.487 -0.865 0.000 1.093 1078 N HN 0.478 nan 8.380 nan 0.000 0.515 1079 G N 2.036 110.684 108.800 -0.254 0.000 2.380 1079 G HA2 -0.334 3.653 3.960 0.045 0.000 0.298 1079 G HA3 -0.334 3.653 3.960 0.045 0.000 0.298 1079 G C 0.209 174.991 174.900 -0.197 0.000 0.989 1079 G CA 0.890 45.876 45.100 -0.190 0.000 0.836 1079 G HN 0.359 nan 8.290 nan 0.000 0.511 1080 K N 0.164 120.411 120.400 -0.256 0.000 2.102 1080 K HA 0.518 4.865 4.320 0.045 0.000 0.244 1080 K C 1.227 177.717 176.600 -0.184 0.000 1.021 1080 K CA 0.029 56.188 56.287 -0.213 0.000 0.913 1080 K CB 0.654 33.006 32.500 -0.247 0.000 1.062 1080 K HN 0.389 nan 8.250 nan 0.000 0.485 1081 S N -0.502 115.104 115.700 -0.155 0.000 2.600 1081 S HA 0.356 4.853 4.470 0.045 0.000 0.265 1081 S C 0.442 174.897 174.600 -0.242 0.000 1.325 1081 S CA -0.483 57.624 58.200 -0.156 0.000 1.002 1081 S CB 1.106 64.240 63.200 -0.110 0.000 0.921 1081 S HN 0.708 nan 8.310 nan 0.000 0.554 1082 G N -0.299 108.351 108.800 -0.251 0.000 3.107 1082 G HA2 0.650 4.637 3.960 0.045 0.000 0.232 1082 G HA3 0.650 4.637 3.960 0.045 0.000 0.232 1082 G C -0.918 173.742 174.900 -0.401 0.000 1.339 1082 G CA -1.281 43.560 45.100 -0.432 0.000 1.033 1082 G HN 0.615 nan 8.290 nan 0.000 0.567 1083 F N 0.254 120.182 119.950 -0.037 0.000 2.380 1083 F HA 0.386 4.939 4.527 0.043 0.000 0.325 1083 F C 1.190 177.001 175.800 0.018 0.000 1.136 1083 F CA -0.486 57.513 58.000 -0.002 0.000 1.171 1083 F CB 0.835 39.846 39.000 0.019 0.000 1.230 1083 F HN 0.094 nan 8.300 nan 0.000 0.554 1084 K N 1.810 122.356 120.400 0.244 0.000 2.489 1084 K HA 0.067 4.414 4.320 0.045 0.000 0.278 1084 K C -0.440 176.244 176.600 0.140 0.000 1.000 1084 K CA 0.374 56.749 56.287 0.146 0.000 1.012 1084 K CB 0.291 32.865 32.500 0.123 0.000 0.903 1084 K HN 0.668 nan 8.250 nan 0.000 0.485 1085 Q N 0.000 119.855 119.800 0.091 0.000 2.315 1085 Q HA 0.000 4.367 4.340 0.045 0.000 0.214 1085 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 1085 Q CB 0.000 28.780 28.738 0.071 0.000 1.108 1085 Q HN 0.000 nan 8.270 nan 0.000 0.481