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 1uix_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XTSDVANLAN EKEELNNKLK DATA SEQUENCE EAQEQLSRLK DEEISAAAIK AQFEKQLLTE RTLKTQAVNK LAEIXNRK 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 -2 G C 0.000 174.900 174.900 0.000 0.000 0.946 -2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 980 S N 1.867 117.567 115.700 0.000 0.000 2.428 980 S HA -0.072 4.402 4.470 0.007 0.000 0.230 980 S C 1.370 175.971 174.600 0.000 0.000 1.014 980 S CA 1.289 59.489 58.200 0.000 0.000 0.957 980 S CB -0.396 62.804 63.200 0.000 0.000 0.784 980 S HN 0.339 nan 8.310 nan 0.000 0.499 981 D N 2.079 122.480 120.400 0.000 0.000 2.084 981 D HA -0.055 4.589 4.640 0.007 0.000 0.194 981 D C 2.197 178.498 176.300 0.000 0.000 0.990 981 D CA 1.170 55.170 54.000 0.000 0.000 0.826 981 D CB -0.798 40.002 40.800 0.000 0.000 0.971 981 D HN 0.308 nan 8.370 nan 0.000 0.453 982 V N 1.679 121.593 119.914 0.000 0.000 2.252 982 V HA -0.300 3.824 4.120 0.007 0.000 0.249 982 V C 2.577 178.671 176.094 0.000 0.000 1.056 982 V CA 2.083 64.383 62.300 0.000 0.000 1.022 982 V CB -0.959 30.864 31.823 0.000 0.000 0.641 982 V HN 0.213 nan 8.190 nan 0.000 0.445 983 A N 0.357 123.177 122.820 0.000 0.000 1.892 983 A HA -0.276 4.048 4.320 0.007 0.000 0.218 983 A C 2.062 179.647 177.584 0.000 0.000 1.188 983 A CA 2.305 54.342 52.037 0.000 0.000 0.631 983 A CB -0.757 18.243 19.000 0.000 0.000 0.822 983 A HN 0.612 nan 8.150 nan 0.000 0.447 984 N N -0.168 118.532 118.700 0.000 0.000 2.188 984 N HA -0.060 4.684 4.740 0.007 0.000 0.184 984 N C 1.634 177.144 175.510 0.000 0.000 1.018 984 N CA 1.270 54.321 53.050 0.000 0.000 0.858 984 N CB -0.433 38.054 38.487 0.000 0.000 0.989 984 N HN 0.509 nan 8.380 nan 0.000 0.426 985 L N 0.435 121.658 121.223 0.000 0.000 2.131 985 L HA 0.031 4.375 4.340 0.007 0.000 0.206 985 L C 2.331 179.201 176.870 0.000 0.000 1.087 985 L CA 0.691 55.531 54.840 0.000 0.000 0.767 985 L CB -0.319 41.740 42.059 0.000 0.000 0.917 985 L HN 0.072 nan 8.230 nan 0.000 0.441 986 A N 0.091 122.911 122.820 0.000 0.000 1.933 986 A HA -0.242 4.082 4.320 0.007 0.000 0.218 986 A C 2.006 179.590 177.584 0.000 0.000 1.175 986 A CA 2.118 54.156 52.037 0.000 0.000 0.628 986 A CB -0.703 18.297 19.000 0.000 0.000 0.814 986 A HN 0.435 nan 8.150 nan 0.000 0.444 987 N N -0.375 118.325 118.700 0.000 0.000 2.120 987 N HA -0.137 4.607 4.740 0.007 0.000 0.188 987 N C 1.765 177.275 175.510 0.000 0.000 1.024 987 N CA 1.594 54.644 53.050 0.000 0.000 0.852 987 N CB -0.131 38.357 38.487 0.000 0.000 1.003 987 N HN 0.608 nan 8.380 nan 0.000 0.424 988 E N 0.218 120.418 120.200 0.000 0.000 2.106 988 E HA -0.140 4.214 4.350 0.007 0.000 0.192 988 E C 1.664 178.264 176.600 0.000 0.000 0.984 988 E CA 0.833 57.233 56.400 0.000 0.000 0.806 988 E CB 0.059 29.759 29.700 0.000 0.000 0.750 988 E HN 0.364 nan 8.360 nan 0.000 0.458 989 K N 0.907 121.307 120.400 0.000 0.000 2.057 989 K HA -0.193 4.131 4.320 0.007 0.000 0.207 989 K C 2.209 178.810 176.600 0.001 0.000 1.049 989 K CA 1.237 57.524 56.287 0.000 0.000 0.931 989 K CB -0.063 32.437 32.500 0.000 0.000 0.714 989 K HN 0.111 nan 8.250 nan 0.000 0.440 990 E N 1.204 121.405 120.200 0.000 0.000 2.031 990 E HA -0.272 4.082 4.350 0.007 0.000 0.193 990 E C 2.020 178.620 176.600 0.001 0.000 0.994 990 E CA 1.503 57.903 56.400 0.001 0.000 0.800 990 E CB 0.069 29.769 29.700 0.000 0.000 0.752 990 E HN 0.158 nan 8.360 nan 0.000 0.447 991 E N 0.713 120.914 120.200 0.001 0.000 2.038 991 E HA -0.199 4.155 4.350 0.007 0.000 0.195 991 E C 2.123 178.724 176.600 0.001 0.000 1.000 991 E CA 1.581 57.982 56.400 0.001 0.000 0.803 991 E CB -0.434 29.267 29.700 0.001 0.000 0.750 991 E HN 0.380 nan 8.360 nan 0.000 0.448 992 L N 0.816 122.039 121.223 0.001 0.000 2.046 992 L HA -0.184 4.160 4.340 0.007 0.000 0.208 992 L C 2.687 179.557 176.870 0.001 0.000 1.077 992 L CA 1.591 56.432 54.840 0.001 0.000 0.747 992 L CB -0.722 41.337 42.059 0.001 0.000 0.896 992 L HN 0.328 nan 8.230 nan 0.000 0.432 993 N N 0.285 118.986 118.700 0.001 0.000 2.069 993 N HA -0.220 4.524 4.740 0.007 0.000 0.191 993 N C 1.604 177.114 175.510 0.001 0.000 1.031 993 N CA 1.553 54.603 53.050 0.001 0.000 0.852 993 N CB -0.025 38.463 38.487 0.001 0.000 1.018 993 N HN 0.340 nan 8.380 nan 0.000 0.423 994 N N 1.229 119.929 118.700 0.001 0.000 2.069 994 N HA -0.121 4.622 4.740 0.007 0.000 0.191 994 N C 1.590 177.100 175.510 0.001 0.000 1.031 994 N CA 1.073 54.124 53.050 0.001 0.000 0.852 994 N CB -0.279 38.208 38.487 0.001 0.000 1.018 994 N HN 0.369 nan 8.380 nan 0.000 0.423 995 K N 0.173 120.573 120.400 0.001 0.000 2.097 995 K HA -0.072 4.252 4.320 0.007 0.000 0.205 995 K C 1.889 178.490 176.600 0.001 0.000 1.050 995 K CA 0.486 56.774 56.287 0.001 0.000 0.938 995 K CB -0.191 32.310 32.500 0.001 0.000 0.718 995 K HN 0.038 nan 8.250 nan 0.000 0.442 996 L N 1.890 123.114 121.223 0.001 0.000 2.027 996 L HA -0.211 4.132 4.340 0.007 0.000 0.206 996 L C 2.458 179.329 176.870 0.001 0.000 1.074 996 L CA 2.422 57.263 54.840 0.001 0.000 0.745 996 L CB -0.806 41.254 42.059 0.001 0.000 0.898 996 L HN 0.035 nan 8.230 nan 0.000 0.433 997 K N -0.154 120.247 120.400 0.001 0.000 2.032 997 K HA -0.173 4.151 4.320 0.007 0.000 0.209 997 K C 2.149 178.750 176.600 0.001 0.000 1.048 997 K CA 2.273 58.561 56.287 0.001 0.000 0.927 997 K CB -1.916 30.585 32.500 0.001 0.000 0.712 997 K HN 0.642 nan 8.250 nan 0.000 0.441 998 E N 0.469 120.670 120.200 0.001 0.000 2.085 998 E HA 0.084 4.438 4.350 0.007 0.000 0.194 998 E C 2.526 179.127 176.600 0.002 0.000 0.994 998 E CA 1.969 58.370 56.400 0.001 0.000 0.801 998 E CB -1.058 28.643 29.700 0.001 0.000 0.743 998 E HN 0.910 nan 8.360 nan 0.000 0.453 999 A N 0.627 123.448 122.820 0.002 0.000 1.902 999 A HA -0.235 4.089 4.320 0.007 0.000 0.217 999 A C 2.332 179.917 177.584 0.002 0.000 1.181 999 A CA 1.788 53.826 52.037 0.002 0.000 0.623 999 A CB -0.288 18.713 19.000 0.002 0.000 0.818 999 A HN 0.548 nan 8.150 nan 0.000 0.443 1000 Q N -0.492 119.310 119.800 0.002 0.000 2.230 1000 Q HA -0.159 4.185 4.340 0.007 0.000 0.202 1000 Q C 1.760 177.761 176.000 0.002 0.000 0.963 1000 Q CA 1.355 57.159 55.803 0.002 0.000 0.866 1000 Q CB -0.183 28.556 28.738 0.002 0.000 0.931 1000 Q HN 0.793 nan 8.270 nan 0.000 0.452 1001 E N 1.153 121.355 120.200 0.002 0.000 2.072 1001 E HA -0.173 4.181 4.350 0.007 0.000 0.191 1001 E C 2.101 178.702 176.600 0.002 0.000 0.985 1001 E CA 0.747 57.148 56.400 0.002 0.000 0.801 1001 E CB 0.039 29.740 29.700 0.002 0.000 0.750 1001 E HN 0.367 nan 8.360 nan 0.000 0.452 1002 Q N 0.621 120.422 119.800 0.002 0.000 2.030 1002 Q HA -0.176 4.168 4.340 0.007 0.000 0.204 1002 Q C 2.397 178.399 176.000 0.003 0.000 0.986 1002 Q CA 1.233 57.037 55.803 0.003 0.000 0.843 1002 Q CB -0.223 28.517 28.738 0.003 0.000 0.904 1002 Q HN 0.285 nan 8.270 nan 0.000 0.420 1003 L N 0.150 121.375 121.223 0.003 0.000 2.081 1003 L HA -0.236 4.108 4.340 0.007 0.000 0.212 1003 L C 2.626 179.498 176.870 0.003 0.000 1.080 1003 L CA 1.085 55.927 54.840 0.003 0.000 0.754 1003 L CB -0.424 41.637 42.059 0.003 0.000 0.893 1003 L HN 0.206 nan 8.230 nan 0.000 0.433 1004 S N -0.477 115.225 115.700 0.003 0.000 2.377 1004 S HA -0.150 4.324 4.470 0.007 0.000 0.223 1004 S C 2.515 177.117 174.600 0.004 0.000 1.030 1004 S CA 1.241 59.443 58.200 0.003 0.000 0.970 1004 S CB -0.044 63.157 63.200 0.003 0.000 0.830 1004 S HN 0.426 nan 8.310 nan 0.000 0.473 1005 R N 1.595 122.097 120.500 0.004 0.000 2.081 1005 R HA 0.119 4.463 4.340 0.007 0.000 0.235 1005 R C 2.289 178.592 176.300 0.005 0.000 1.131 1005 R CA 1.689 57.792 56.100 0.004 0.000 0.960 1005 R CB -1.667 28.636 30.300 0.004 0.000 0.856 1005 R HN 0.491 nan 8.270 nan 0.000 0.436 1006 L N 0.640 121.867 121.223 0.005 0.000 2.093 1006 L HA -0.150 4.194 4.340 0.007 0.000 0.208 1006 L C 3.271 180.145 176.870 0.007 0.000 1.085 1006 L CA 2.544 57.388 54.840 0.006 0.000 0.755 1006 L CB -1.310 40.753 42.059 0.006 0.000 0.904 1006 L HN 0.628 nan 8.230 nan 0.000 0.435 1007 K N -0.241 120.163 120.400 0.006 0.000 2.097 1007 K HA -0.202 4.122 4.320 0.007 0.000 0.206 1007 K C 1.716 178.319 176.600 0.006 0.000 1.049 1007 K CA 1.829 58.119 56.287 0.006 0.000 0.933 1007 K CB -0.754 31.749 32.500 0.005 0.000 0.717 1007 K HN 0.319 nan 8.250 nan 0.000 0.442 1008 D N -0.088 120.316 120.400 0.006 0.000 2.144 1008 D HA -0.019 4.625 4.640 0.007 0.000 0.200 1008 D C 2.440 178.745 176.300 0.007 0.000 0.978 1008 D CA 1.628 55.632 54.000 0.006 0.000 0.833 1008 D CB -0.159 40.643 40.800 0.004 0.000 0.961 1008 D HN 0.703 nan 8.370 nan 0.000 0.470 1009 E N 0.959 121.164 120.200 0.009 0.000 2.106 1009 E HA -0.141 4.213 4.350 0.007 0.000 0.192 1009 E C 2.057 178.666 176.600 0.015 0.000 0.984 1009 E CA 1.781 58.188 56.400 0.012 0.000 0.806 1009 E CB -1.296 28.411 29.700 0.012 0.000 0.750 1009 E HN 0.516 nan 8.360 nan 0.000 0.458 1010 E N -0.090 120.118 120.200 0.013 0.000 2.150 1010 E HA 0.118 4.472 4.350 0.007 0.000 0.193 1010 E C 2.385 178.994 176.600 0.015 0.000 0.985 1010 E CA 2.146 58.555 56.400 0.015 0.000 0.814 1010 E CB -1.271 28.436 29.700 0.012 0.000 0.752 1010 E HN 1.153 nan 8.360 nan 0.000 0.466 1011 I N 0.777 121.354 120.570 0.012 0.000 2.286 1011 I HA 0.263 4.437 4.170 0.007 0.000 0.245 1011 I C 2.955 179.079 176.117 0.012 0.000 1.104 1011 I CA 2.420 63.727 61.300 0.011 0.000 1.397 1011 I CB -1.468 36.536 38.000 0.008 0.000 1.072 1011 I HN 0.567 nan 8.210 nan 0.000 0.417 1012 S N 0.454 116.161 115.700 0.012 0.000 2.515 1012 S HA 0.318 4.792 4.470 0.007 0.000 0.231 1012 S C 2.252 176.864 174.600 0.021 0.000 0.987 1012 S CA 1.362 59.569 58.200 0.011 0.000 0.936 1012 S CB -0.568 62.637 63.200 0.008 0.000 0.766 1012 S HN 1.242 nan 8.310 nan 0.000 0.528 1013 A N 0.962 123.799 122.820 0.028 0.000 1.935 1013 A HA 0.516 4.840 4.320 0.007 0.000 0.214 1013 A C 2.512 180.126 177.584 0.050 0.000 1.178 1013 A CA 1.376 53.440 52.037 0.045 0.000 0.640 1013 A CB -0.797 18.227 19.000 0.041 0.000 0.825 1013 A HN 0.813 nan 8.150 nan 0.000 0.447 1014 A N 0.079 122.920 122.820 0.035 0.000 1.933 1014 A HA 0.183 4.507 4.320 0.007 0.000 0.218 1014 A C 2.434 180.038 177.584 0.034 0.000 1.175 1014 A CA 1.930 53.987 52.037 0.034 0.000 0.628 1014 A CB -0.835 18.179 19.000 0.023 0.000 0.814 1014 A HN 0.942 nan 8.150 nan 0.000 0.444 1015 A N -0.217 122.617 122.820 0.023 0.000 1.897 1015 A HA 0.177 4.501 4.320 0.007 0.000 0.215 1015 A C 2.372 179.961 177.584 0.008 0.000 1.181 1015 A CA 2.024 54.068 52.037 0.011 0.000 0.620 1015 A CB -1.093 17.906 19.000 -0.001 0.000 0.821 1015 A HN 1.150 nan 8.150 nan 0.000 0.443 1016 I N 0.277 120.859 120.570 0.019 0.000 2.315 1016 I HA -0.102 4.071 4.170 0.007 0.000 0.248 1016 I C 2.439 178.630 176.117 0.123 0.000 1.117 1016 I CA 2.627 63.933 61.300 0.010 0.000 1.404 1016 I CB -1.368 36.653 38.000 0.035 0.000 1.071 1016 I HN 0.572 nan 8.210 nan 0.000 0.419 1017 K N 1.012 121.514 120.400 0.169 0.000 2.009 1017 K HA -0.123 4.201 4.320 0.007 0.000 0.210 1017 K C 2.348 179.044 176.600 0.161 0.000 1.049 1017 K CA 1.827 58.239 56.287 0.208 0.000 0.929 1017 K CB -0.476 32.093 32.500 0.115 0.000 0.714 1017 K HN 0.551 nan 8.250 nan 0.000 0.440 1018 A N 0.415 123.286 122.820 0.084 0.000 1.908 1018 A HA -0.245 4.079 4.320 0.007 0.000 0.218 1018 A C 2.406 180.017 177.584 0.045 0.000 1.181 1018 A CA 2.486 54.556 52.037 0.055 0.000 0.627 1018 A CB -1.401 17.616 19.000 0.029 0.000 0.818 1018 A HN 0.649 nan 8.150 nan 0.000 0.445 1019 Q N -1.399 118.407 119.800 0.009 0.000 2.084 1019 Q HA -0.145 4.198 4.340 0.007 0.000 0.202 1019 Q C 2.043 178.024 176.000 -0.033 0.000 0.978 1019 Q CA 1.709 57.480 55.803 -0.053 0.000 0.844 1019 Q CB -1.148 27.505 28.738 -0.142 0.000 0.898 1019 Q HN 0.800 nan 8.270 nan 0.000 0.426 1020 F N 0.996 120.946 119.950 -0.000 0.000 2.186 1020 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 1020 F C 3.083 178.883 175.800 -0.000 0.000 1.090 1020 F CA 1.589 59.589 58.000 -0.000 0.000 1.307 1020 F CB -0.057 38.943 39.000 -0.000 0.000 1.019 1020 F HN 0.503 nan 8.300 nan 0.000 0.489 1021 E N 0.949 121.269 120.200 0.200 0.000 2.106 1021 E HA -0.192 4.162 4.350 0.007 0.000 0.192 1021 E C 2.071 178.717 176.600 0.078 0.000 0.984 1021 E CA 1.797 58.264 56.400 0.111 0.000 0.806 1021 E CB -1.121 28.625 29.700 0.077 0.000 0.750 1021 E HN 0.445 nan 8.360 nan 0.000 0.458 1022 K N 0.395 120.833 120.400 0.062 0.000 2.025 1022 K HA -0.135 4.188 4.320 0.007 0.000 0.207 1022 K C 2.274 178.896 176.600 0.037 0.000 1.049 1022 K CA 1.620 57.928 56.287 0.035 0.000 0.933 1022 K CB -0.765 31.744 32.500 0.015 0.000 0.714 1022 K HN 0.572 nan 8.250 nan 0.000 0.438 1023 Q N -0.523 119.305 119.800 0.046 0.000 2.124 1023 Q HA -0.023 4.321 4.340 0.007 0.000 0.202 1023 Q C 2.193 178.233 176.000 0.066 0.000 0.977 1023 Q CA 1.240 57.071 55.803 0.046 0.000 0.850 1023 Q CB -0.093 28.674 28.738 0.048 0.000 0.901 1023 Q HN 0.458 nan 8.270 nan 0.000 0.429 1024 L N 0.755 122.033 121.223 0.090 0.000 2.056 1024 L HA -0.143 4.201 4.340 0.007 0.000 0.207 1024 L C 2.173 179.069 176.870 0.043 0.000 1.078 1024 L CA 1.345 56.227 54.840 0.071 0.000 0.749 1024 L CB -0.777 41.325 42.059 0.072 0.000 0.901 1024 L HN 0.386 nan 8.230 nan 0.000 0.433 1025 L N -0.460 120.786 121.223 0.039 0.000 1.990 1025 L HA -0.276 4.068 4.340 0.007 0.000 0.213 1025 L C 2.364 179.247 176.870 0.022 0.000 1.072 1025 L CA 2.261 57.117 54.840 0.026 0.000 0.755 1025 L CB -0.529 41.543 42.059 0.023 0.000 0.889 1025 L HN 0.219 nan 8.230 nan 0.000 0.432 1026 T N -0.272 114.296 114.554 0.023 0.000 2.684 1026 T HA -0.180 4.174 4.350 0.007 0.000 0.267 1026 T C 1.787 176.498 174.700 0.018 0.000 1.036 1026 T CA 1.624 63.734 62.100 0.017 0.000 1.148 1026 T CB -0.245 68.632 68.868 0.015 0.000 0.863 1026 T HN 0.388 nan 8.240 nan 0.000 0.436 1027 E N 1.093 121.307 120.200 0.024 0.000 2.077 1027 E HA -0.069 4.285 4.350 0.007 0.000 0.193 1027 E C 2.486 179.097 176.600 0.018 0.000 0.989 1027 E CA 0.925 57.339 56.400 0.023 0.000 0.800 1027 E CB -0.277 29.442 29.700 0.031 0.000 0.746 1027 E HN 0.438 nan 8.360 nan 0.000 0.452 1028 R N 0.044 120.555 120.500 0.019 0.000 2.083 1028 R HA -0.099 4.245 4.340 0.007 0.000 0.237 1028 R C 2.425 178.732 176.300 0.011 0.000 1.137 1028 R CA 1.766 57.874 56.100 0.014 0.000 0.951 1028 R CB -0.703 29.606 30.300 0.014 0.000 0.851 1028 R HN 0.167 nan 8.270 nan 0.000 0.434 1029 T N 1.857 116.417 114.554 0.011 0.000 2.708 1029 T HA -0.092 4.262 4.350 0.007 0.000 0.266 1029 T C 1.975 176.679 174.700 0.008 0.000 1.037 1029 T CA 1.077 63.182 62.100 0.009 0.000 1.146 1029 T CB -0.161 68.712 68.868 0.009 0.000 0.865 1029 T HN 0.138 nan 8.240 nan 0.000 0.435 1030 L N 0.876 122.104 121.223 0.009 0.000 2.046 1030 L HA -0.078 4.266 4.340 0.007 0.000 0.208 1030 L C 2.824 179.699 176.870 0.007 0.000 1.077 1030 L CA 1.190 56.034 54.840 0.008 0.000 0.747 1030 L CB -0.517 41.547 42.059 0.009 0.000 0.896 1030 L HN 0.175 nan 8.230 nan 0.000 0.432 1031 K N 0.106 120.511 120.400 0.008 0.000 2.032 1031 K HA -0.187 4.137 4.320 0.007 0.000 0.209 1031 K C 1.932 178.535 176.600 0.006 0.000 1.048 1031 K CA 2.157 58.448 56.287 0.007 0.000 0.927 1031 K CB -0.252 32.253 32.500 0.008 0.000 0.712 1031 K HN 0.214 nan 8.250 nan 0.000 0.441 1032 T N 1.672 116.229 114.554 0.006 0.000 2.821 1032 T HA -0.106 4.248 4.350 0.007 0.000 0.267 1032 T C 1.943 176.646 174.700 0.004 0.000 1.046 1032 T CA 1.253 63.356 62.100 0.005 0.000 1.139 1032 T CB -0.065 68.806 68.868 0.005 0.000 0.871 1032 T HN 0.388 nan 8.240 nan 0.000 0.454 1033 Q N 0.646 120.449 119.800 0.004 0.000 2.030 1033 Q HA -0.116 4.228 4.340 0.007 0.000 0.204 1033 Q C 2.722 178.724 176.000 0.004 0.000 0.986 1033 Q CA 1.693 57.498 55.803 0.004 0.000 0.843 1033 Q CB -0.332 28.408 28.738 0.004 0.000 0.904 1033 Q HN 0.559 nan 8.270 nan 0.000 0.420 1034 A N 0.126 122.949 122.820 0.004 0.000 1.873 1034 A HA -0.132 4.192 4.320 0.007 0.000 0.215 1034 A C 2.346 179.932 177.584 0.003 0.000 1.186 1034 A CA 1.343 53.382 52.037 0.004 0.000 0.616 1034 A CB -0.782 18.220 19.000 0.004 0.000 0.823 1034 A HN 0.219 nan 8.150 nan 0.000 0.442 1035 V N 1.013 120.929 119.914 0.003 0.000 2.287 1035 V HA -0.276 3.848 4.120 0.007 0.000 0.248 1035 V C 2.334 178.430 176.094 0.003 0.000 1.053 1035 V CA 2.304 64.605 62.300 0.003 0.000 1.027 1035 V CB -1.005 30.820 31.823 0.003 0.000 0.646 1035 V HN 0.554 nan 8.190 nan 0.000 0.447 1036 N N 0.050 118.751 118.700 0.003 0.000 2.166 1036 N HA -0.169 4.575 4.740 0.007 0.000 0.186 1036 N C 1.797 177.309 175.510 0.002 0.000 1.019 1036 N CA 1.300 54.351 53.050 0.002 0.000 0.856 1036 N CB -0.353 38.135 38.487 0.002 0.000 0.993 1036 N HN 0.382 nan 8.380 nan 0.000 0.426 1037 K N 0.807 121.208 120.400 0.002 0.000 2.103 1037 K HA 0.026 4.350 4.320 0.007 0.000 0.204 1037 K C 1.770 178.371 176.600 0.002 0.000 1.052 1037 K CA 0.430 56.718 56.287 0.002 0.000 0.945 1037 K CB -0.547 31.954 32.500 0.002 0.000 0.722 1037 K HN 0.061 nan 8.250 nan 0.000 0.443 1038 L N 0.510 121.734 121.223 0.002 0.000 2.017 1038 L HA -0.017 4.327 4.340 0.007 0.000 0.208 1038 L C 2.061 178.932 176.870 0.002 0.000 1.073 1038 L CA 2.255 57.097 54.840 0.002 0.000 0.745 1038 L CB -1.128 40.932 42.059 0.002 0.000 0.894 1038 L HN 0.209 nan 8.230 nan 0.000 0.432 1039 A N -0.773 122.048 122.820 0.002 0.000 1.902 1039 A HA -0.275 4.049 4.320 0.007 0.000 0.217 1039 A C 2.329 179.914 177.584 0.001 0.000 1.181 1039 A CA 1.792 53.830 52.037 0.001 0.000 0.623 1039 A CB -0.813 18.188 19.000 0.001 0.000 0.818 1039 A HN 0.646 nan 8.150 nan 0.000 0.443 1040 E N -0.543 119.658 120.200 0.001 0.000 2.058 1040 E HA -0.165 4.189 4.350 0.007 0.000 0.194 1040 E C 0.463 177.064 176.600 0.001 0.000 0.997 1040 E CA 0.733 57.134 56.400 0.001 0.000 0.801 1040 E CB -0.188 29.513 29.700 0.001 0.000 0.746 1040 E HN 0.419 nan 8.360 nan 0.000 0.450 1044 R N 2.028 122.528 120.500 0.001 0.000 2.449 1044 R HA 0.638 4.982 4.340 0.007 0.000 0.296 1044 R C 0.156 176.456 176.300 0.001 0.000 1.047 1044 R CA 0.867 56.968 56.100 0.001 0.000 1.018 1044 R CB -0.605 29.696 30.300 0.001 0.000 0.962 1044 R HN 0.367 nan 8.270 nan 0.000 0.428 1045 K N 0.000 120.400 120.400 0.001 0.000 2.780 1045 K HA 0.000 4.324 4.320 0.007 0.000 0.191 1045 K CA 0.000 56.287 56.287 0.001 0.000 0.838 1045 K CB 0.000 32.500 32.500 0.001 0.000 1.064 1045 K HN 0.000 nan 8.250 nan 0.000 0.543