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_B 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 LAEIXNR 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 3.963 3.960 0.005 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 2.183 117.883 115.700 0.000 0.000 2.356 980 S HA -0.084 4.389 4.470 0.005 0.000 0.223 980 S C 1.578 176.179 174.600 0.000 0.000 1.032 980 S CA 1.802 60.002 58.200 0.000 0.000 1.005 980 S CB -0.603 62.597 63.200 0.000 0.000 0.867 980 S HN 0.573 nan 8.310 nan 0.000 0.449 981 D N 1.233 121.633 120.400 0.000 0.000 2.133 981 D HA -0.086 4.557 4.640 0.005 0.000 0.195 981 D C 2.050 178.350 176.300 0.000 0.000 0.997 981 D CA 0.854 54.854 54.000 0.000 0.000 0.840 981 D CB -0.654 40.146 40.800 0.000 0.000 0.947 981 D HN 0.211 nan 8.370 nan 0.000 0.452 982 V N 1.418 121.332 119.914 0.000 0.000 2.343 982 V HA -0.252 3.871 4.120 0.005 0.000 0.247 982 V C 2.546 178.641 176.094 0.000 0.000 1.051 982 V CA 1.838 64.138 62.300 0.000 0.000 1.036 982 V CB -0.844 30.979 31.823 0.000 0.000 0.654 982 V HN 0.202 nan 8.190 nan 0.000 0.451 983 A N 0.344 123.164 122.820 0.000 0.000 1.877 983 A HA -0.237 4.086 4.320 0.005 0.000 0.216 983 A C 2.089 179.673 177.584 0.000 0.000 1.186 983 A CA 2.125 54.162 52.037 0.000 0.000 0.620 983 A CB -0.655 18.345 19.000 0.000 0.000 0.822 983 A HN 0.589 nan 8.150 nan 0.000 0.443 984 N N 0.004 118.704 118.700 0.000 0.000 2.142 984 N HA -0.054 4.689 4.740 0.005 0.000 0.186 984 N C 1.662 177.173 175.510 0.000 0.000 1.023 984 N CA 1.190 54.240 53.050 0.000 0.000 0.852 984 N CB -0.496 37.992 38.487 0.000 0.000 0.998 984 N HN 0.484 nan 8.380 nan 0.000 0.424 985 L N 0.739 121.962 121.223 0.000 0.000 2.079 985 L HA -0.138 4.205 4.340 0.005 0.000 0.210 985 L C 2.331 179.201 176.870 0.000 0.000 1.081 985 L CA 1.145 55.985 54.840 0.000 0.000 0.752 985 L CB -0.373 41.686 42.059 0.000 0.000 0.896 985 L HN 0.123 nan 8.230 nan 0.000 0.433 986 A N -0.185 122.635 122.820 0.000 0.000 1.898 986 A HA -0.177 4.146 4.320 0.005 0.000 0.216 986 A C 2.066 179.650 177.584 0.000 0.000 1.181 986 A CA 1.573 53.610 52.037 0.000 0.000 0.620 986 A CB -0.463 18.537 19.000 0.000 0.000 0.819 986 A HN 0.406 nan 8.150 nan 0.000 0.442 987 N N 0.149 118.850 118.700 0.000 0.000 2.120 987 N HA -0.145 4.597 4.740 0.005 0.000 0.188 987 N C 1.628 177.138 175.510 0.000 0.000 1.024 987 N CA 1.659 54.710 53.050 0.000 0.000 0.852 987 N CB -0.394 38.093 38.487 0.000 0.000 1.003 987 N HN 0.675 nan 8.380 nan 0.000 0.424 988 E N 0.823 121.024 120.200 0.000 0.000 2.106 988 E HA -0.147 4.206 4.350 0.005 0.000 0.192 988 E C 1.893 178.494 176.600 0.000 0.000 0.984 988 E CA 0.800 57.200 56.400 0.000 0.000 0.806 988 E CB 0.007 29.707 29.700 0.000 0.000 0.750 988 E HN 0.345 nan 8.360 nan 0.000 0.458 989 K N 1.254 121.654 120.400 0.000 0.000 2.032 989 K HA -0.278 4.045 4.320 0.005 0.000 0.209 989 K C 2.169 178.769 176.600 0.000 0.000 1.048 989 K CA 1.782 58.069 56.287 0.000 0.000 0.927 989 K CB 0.022 32.522 32.500 0.000 0.000 0.712 989 K HN -0.082 nan 8.250 nan 0.000 0.441 990 E N 1.054 121.254 120.200 0.000 0.000 2.077 990 E HA -0.234 4.119 4.350 0.005 0.000 0.193 990 E C 1.819 178.419 176.600 0.000 0.000 0.989 990 E CA 1.848 58.248 56.400 0.000 0.000 0.800 990 E CB -0.183 29.517 29.700 0.000 0.000 0.746 990 E HN 0.393 nan 8.360 nan 0.000 0.452 991 E N 0.149 120.349 120.200 0.000 0.000 2.072 991 E HA -0.107 4.246 4.350 0.005 0.000 0.191 991 E C 2.033 178.633 176.600 0.001 0.000 0.985 991 E CA 1.237 57.637 56.400 0.001 0.000 0.801 991 E CB -0.449 29.251 29.700 0.001 0.000 0.750 991 E HN 0.429 nan 8.360 nan 0.000 0.452 992 L N 0.548 121.772 121.223 0.001 0.000 2.083 992 L HA -0.186 4.157 4.340 0.005 0.000 0.209 992 L C 2.204 179.075 176.870 0.001 0.000 1.083 992 L CA 1.088 55.928 54.840 0.001 0.000 0.752 992 L CB -0.537 41.522 42.059 0.001 0.000 0.899 992 L HN 0.197 nan 8.230 nan 0.000 0.433 993 N N 0.230 118.931 118.700 0.001 0.000 2.061 993 N HA -0.197 4.546 4.740 0.005 0.000 0.193 993 N C 1.598 177.108 175.510 0.001 0.000 1.030 993 N CA 1.356 54.406 53.050 0.001 0.000 0.856 993 N CB -0.502 37.985 38.487 0.001 0.000 1.023 993 N HN 0.329 nan 8.380 nan 0.000 0.424 994 N N 1.188 119.888 118.700 0.001 0.000 2.069 994 N HA -0.123 4.620 4.740 0.005 0.000 0.191 994 N C 1.593 177.103 175.510 0.001 0.000 1.031 994 N CA 1.024 54.074 53.050 0.001 0.000 0.852 994 N CB -0.218 38.270 38.487 0.001 0.000 1.018 994 N HN 0.394 nan 8.380 nan 0.000 0.423 995 K N 0.236 120.637 120.400 0.001 0.000 2.097 995 K HA -0.070 4.253 4.320 0.005 0.000 0.205 995 K C 1.941 178.542 176.600 0.001 0.000 1.050 995 K CA 0.541 56.828 56.287 0.001 0.000 0.938 995 K CB -0.225 32.275 32.500 0.001 0.000 0.718 995 K HN 0.045 nan 8.250 nan 0.000 0.442 996 L N 2.000 123.223 121.223 0.001 0.000 2.056 996 L HA -0.144 4.199 4.340 0.005 0.000 0.207 996 L C 2.244 179.115 176.870 0.001 0.000 1.078 996 L CA 1.785 56.626 54.840 0.001 0.000 0.749 996 L CB -0.389 41.671 42.059 0.001 0.000 0.901 996 L HN 0.006 nan 8.230 nan 0.000 0.433 997 K N -0.297 120.103 120.400 0.001 0.000 2.063 997 K HA -0.219 4.104 4.320 0.005 0.000 0.208 997 K C 2.061 178.661 176.600 0.001 0.000 1.048 997 K CA 1.986 58.274 56.287 0.001 0.000 0.928 997 K CB -0.200 32.301 32.500 0.001 0.000 0.713 997 K HN 0.487 nan 8.250 nan 0.000 0.442 998 E N 0.653 120.853 120.200 0.001 0.000 2.051 998 E HA -0.148 4.205 4.350 0.005 0.000 0.192 998 E C 1.935 178.536 176.600 0.001 0.000 0.991 998 E CA 1.522 57.923 56.400 0.001 0.000 0.799 998 E CB -0.991 28.710 29.700 0.001 0.000 0.748 998 E HN 0.605 nan 8.360 nan 0.000 0.449 999 A N 0.491 123.312 122.820 0.001 0.000 1.908 999 A HA -0.264 4.059 4.320 0.005 0.000 0.218 999 A C 2.360 179.945 177.584 0.002 0.000 1.181 999 A CA 1.927 53.965 52.037 0.002 0.000 0.627 999 A CB -0.392 18.608 19.000 0.001 0.000 0.818 999 A HN 0.579 nan 8.150 nan 0.000 0.445 1000 Q N -0.825 118.976 119.800 0.001 0.000 2.167 1000 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 1000 Q C 1.951 177.952 176.000 0.001 0.000 0.970 1000 Q CA 1.485 57.289 55.803 0.001 0.000 0.855 1000 Q CB -0.122 28.617 28.738 0.001 0.000 0.911 1000 Q HN 0.782 nan 8.270 nan 0.000 0.438 1001 E N 0.715 120.915 120.200 0.001 0.000 2.072 1001 E HA -0.182 4.171 4.350 0.005 0.000 0.190 1001 E C 2.015 178.616 176.600 0.002 0.000 0.982 1001 E CA 0.753 57.154 56.400 0.001 0.000 0.803 1001 E CB 0.104 29.805 29.700 0.001 0.000 0.755 1001 E HN 0.315 nan 8.360 nan 0.000 0.453 1002 Q N 0.310 120.111 119.800 0.002 0.000 2.135 1002 Q HA -0.173 4.170 4.340 0.005 0.000 0.204 1002 Q C 2.212 178.213 176.000 0.002 0.000 0.981 1002 Q CA 1.059 56.863 55.803 0.002 0.000 0.856 1002 Q CB -0.048 28.691 28.738 0.002 0.000 0.902 1002 Q HN 0.304 nan 8.270 nan 0.000 0.425 1003 L N -0.377 120.847 121.223 0.002 0.000 2.093 1003 L HA -0.162 4.181 4.340 0.005 0.000 0.208 1003 L C 2.382 179.253 176.870 0.003 0.000 1.085 1003 L CA 0.736 55.577 54.840 0.003 0.000 0.755 1003 L CB -0.161 41.899 42.059 0.002 0.000 0.904 1003 L HN 0.129 nan 8.230 nan 0.000 0.435 1004 S N -0.542 115.159 115.700 0.002 0.000 2.383 1004 S HA -0.188 4.285 4.470 0.005 0.000 0.227 1004 S C 2.494 177.095 174.600 0.002 0.000 1.026 1004 S CA 1.443 59.645 58.200 0.002 0.000 0.981 1004 S CB -0.300 62.901 63.200 0.001 0.000 0.818 1004 S HN 0.528 nan 8.310 nan 0.000 0.472 1005 R N 1.018 121.520 120.500 0.002 0.000 2.070 1005 R HA 0.057 4.400 4.340 0.005 0.000 0.233 1005 R C 2.038 178.340 176.300 0.003 0.000 1.137 1005 R CA 1.714 57.816 56.100 0.003 0.000 0.945 1005 R CB -1.601 28.701 30.300 0.002 0.000 0.845 1005 R HN 0.329 nan 8.270 nan 0.000 0.430 1006 L N 0.898 122.123 121.223 0.004 0.000 2.362 1006 L HA -0.015 4.328 4.340 0.005 0.000 0.219 1006 L C 3.058 179.931 176.870 0.005 0.000 1.134 1006 L CA 2.251 57.094 54.840 0.005 0.000 0.807 1006 L CB -0.814 41.248 42.059 0.005 0.000 0.927 1006 L HN 0.632 nan 8.230 nan 0.000 0.447 1007 K N -0.717 119.685 120.400 0.004 0.000 2.031 1007 K HA -0.111 4.212 4.320 0.005 0.000 0.205 1007 K C 1.656 178.258 176.600 0.004 0.000 1.049 1007 K CA 1.732 58.022 56.287 0.004 0.000 0.939 1007 K CB -0.843 31.659 32.500 0.003 0.000 0.717 1007 K HN 0.407 nan 8.250 nan 0.000 0.438 1008 D N -0.131 120.272 120.400 0.003 0.000 2.317 1008 D HA 0.029 4.672 4.640 0.005 0.000 0.211 1008 D C 2.097 178.399 176.300 0.004 0.000 0.966 1008 D CA 1.159 55.161 54.000 0.003 0.000 0.876 1008 D CB 0.054 40.855 40.800 0.001 0.000 0.927 1008 D HN 0.696 nan 8.370 nan 0.000 0.519 1009 E N 1.167 121.370 120.200 0.005 0.000 2.208 1009 E HA -0.091 4.262 4.350 0.005 0.000 0.193 1009 E C 1.997 178.603 176.600 0.010 0.000 0.988 1009 E CA 1.445 57.850 56.400 0.007 0.000 0.828 1009 E CB -1.154 28.550 29.700 0.008 0.000 0.763 1009 E HN 0.538 nan 8.360 nan 0.000 0.478 1010 E N -0.084 120.122 120.200 0.010 0.000 2.285 1010 E HA 0.223 4.576 4.350 0.005 0.000 0.194 1010 E C 1.958 178.565 176.600 0.011 0.000 0.997 1010 E CA 0.871 57.278 56.400 0.012 0.000 0.845 1010 E CB -0.430 29.276 29.700 0.010 0.000 0.782 1010 E HN 0.651 nan 8.360 nan 0.000 0.491 1011 I N 0.458 121.033 120.570 0.008 0.000 2.400 1011 I HA -0.008 4.165 4.170 0.005 0.000 0.248 1011 I C 3.176 179.296 176.117 0.004 0.000 1.109 1011 I CA 1.390 62.694 61.300 0.006 0.000 1.425 1011 I CB 0.114 38.116 38.000 0.003 0.000 1.094 1011 I HN 0.339 nan 8.210 nan 0.000 0.425 1012 S N 0.807 116.509 115.700 0.003 0.000 2.368 1012 S HA -0.095 4.378 4.470 0.005 0.000 0.224 1012 S C 2.225 176.828 174.600 0.005 0.000 1.029 1012 S CA 1.504 59.704 58.200 -0.000 0.000 0.988 1012 S CB -0.606 62.593 63.200 -0.001 0.000 0.838 1012 S HN 0.378 nan 8.310 nan 0.000 0.462 1013 A N 1.074 123.904 122.820 0.016 0.000 1.930 1013 A HA 0.390 4.713 4.320 0.005 0.000 0.217 1013 A C 2.533 180.141 177.584 0.040 0.000 1.175 1013 A CA 1.818 53.875 52.037 0.033 0.000 0.627 1013 A CB -0.894 18.127 19.000 0.036 0.000 0.815 1013 A HN 0.967 nan 8.150 nan 0.000 0.443 1014 A N -0.520 122.317 122.820 0.028 0.000 2.066 1014 A HA 0.333 4.656 4.320 0.005 0.000 0.218 1014 A C 2.282 179.880 177.584 0.023 0.000 1.157 1014 A CA 1.511 53.565 52.037 0.029 0.000 0.670 1014 A CB -0.608 18.404 19.000 0.021 0.000 0.804 1014 A HN 0.937 nan 8.150 nan 0.000 0.453 1015 A N -0.536 122.289 122.820 0.009 0.000 2.067 1015 A HA 0.176 4.499 4.320 0.005 0.000 0.217 1015 A C 1.919 179.490 177.584 -0.023 0.000 1.156 1015 A CA 0.949 52.983 52.037 -0.006 0.000 0.683 1015 A CB -0.384 18.608 19.000 -0.014 0.000 0.808 1015 A HN 0.462 nan 8.150 nan 0.000 0.455 1016 I N -1.060 119.502 120.570 -0.015 0.000 2.480 1016 I HA -0.119 4.054 4.170 0.005 0.000 0.251 1016 I C 2.378 178.524 176.117 0.049 0.000 1.124 1016 I CA 0.967 62.234 61.300 -0.055 0.000 1.444 1016 I CB -0.063 37.920 38.000 -0.029 0.000 1.098 1016 I HN 0.267 nan 8.210 nan 0.000 0.428 1017 K N 1.276 121.749 120.400 0.121 0.000 2.032 1017 K HA -0.206 4.116 4.320 0.005 0.000 0.209 1017 K C 2.164 178.844 176.600 0.134 0.000 1.048 1017 K CA 1.689 58.080 56.287 0.173 0.000 0.927 1017 K CB -0.105 32.456 32.500 0.103 0.000 0.712 1017 K HN 0.303 nan 8.250 nan 0.000 0.441 1018 A N 1.172 124.031 122.820 0.064 0.000 1.930 1018 A HA -0.203 4.120 4.320 0.005 0.000 0.217 1018 A C 2.093 179.694 177.584 0.028 0.000 1.175 1018 A CA 1.473 53.535 52.037 0.042 0.000 0.627 1018 A CB -0.559 18.453 19.000 0.019 0.000 0.815 1018 A HN 0.538 nan 8.150 nan 0.000 0.443 1019 Q N -1.147 118.643 119.800 -0.017 0.000 2.020 1019 Q HA -0.197 4.146 4.340 0.005 0.000 0.202 1019 Q C 1.804 177.780 176.000 -0.040 0.000 0.982 1019 Q CA 1.773 57.531 55.803 -0.075 0.000 0.838 1019 Q CB -0.399 28.236 28.738 -0.172 0.000 0.899 1019 Q HN 0.482 nan 8.270 nan 0.000 0.423 1020 F N 1.798 121.748 119.950 -0.000 0.000 2.120 1020 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 1020 F C 2.356 178.156 175.800 -0.000 0.000 1.095 1020 F CA 1.804 59.804 58.000 -0.000 0.000 1.249 1020 F CB -0.455 38.545 39.000 -0.000 0.000 0.995 1020 F HN 0.249 nan 8.300 nan 0.000 0.480 1021 E N -0.321 120.000 120.200 0.203 0.000 2.051 1021 E HA -0.265 4.088 4.350 0.005 0.000 0.192 1021 E C 2.138 178.784 176.600 0.076 0.000 0.991 1021 E CA 1.449 57.916 56.400 0.111 0.000 0.799 1021 E CB -0.155 29.591 29.700 0.077 0.000 0.748 1021 E HN 0.094 nan 8.360 nan 0.000 0.449 1022 K N 1.188 121.623 120.400 0.058 0.000 2.032 1022 K HA -0.229 4.094 4.320 0.005 0.000 0.209 1022 K C 2.011 178.636 176.600 0.041 0.000 1.048 1022 K CA 1.696 58.005 56.287 0.036 0.000 0.927 1022 K CB -0.083 32.426 32.500 0.016 0.000 0.712 1022 K HN 0.054 nan 8.250 nan 0.000 0.441 1023 Q N -0.174 119.660 119.800 0.057 0.000 2.124 1023 Q HA -0.087 4.256 4.340 0.005 0.000 0.202 1023 Q C 2.160 178.201 176.000 0.068 0.000 0.977 1023 Q CA 1.601 57.441 55.803 0.061 0.000 0.850 1023 Q CB -0.105 28.683 28.738 0.082 0.000 0.901 1023 Q HN 0.292 nan 8.270 nan 0.000 0.429 1024 L N -0.130 121.144 121.223 0.085 0.000 2.005 1024 L HA -0.202 4.141 4.340 0.005 0.000 0.207 1024 L C 2.270 179.163 176.870 0.038 0.000 1.072 1024 L CA 0.575 55.451 54.840 0.061 0.000 0.744 1024 L CB -0.412 41.680 42.059 0.056 0.000 0.895 1024 L HN 0.308 nan 8.230 nan 0.000 0.433 1025 L N -0.245 121.000 121.223 0.036 0.000 2.021 1025 L HA -0.274 4.069 4.340 0.005 0.000 0.215 1025 L C 2.482 179.364 176.870 0.021 0.000 1.074 1025 L CA 2.300 57.155 54.840 0.025 0.000 0.760 1025 L CB -1.018 41.055 42.059 0.023 0.000 0.889 1025 L HN 0.219 nan 8.230 nan 0.000 0.433 1026 T N -0.495 114.073 114.554 0.023 0.000 2.684 1026 T HA -0.159 4.194 4.350 0.005 0.000 0.267 1026 T C 1.705 176.416 174.700 0.018 0.000 1.036 1026 T CA 1.552 63.663 62.100 0.019 0.000 1.148 1026 T CB -0.210 68.669 68.868 0.018 0.000 0.863 1026 T HN 0.396 nan 8.240 nan 0.000 0.436 1027 E N 1.223 121.437 120.200 0.023 0.000 2.077 1027 E HA -0.064 4.289 4.350 0.005 0.000 0.193 1027 E C 2.448 179.057 176.600 0.015 0.000 0.989 1027 E CA 0.919 57.331 56.400 0.020 0.000 0.800 1027 E CB -0.257 29.458 29.700 0.025 0.000 0.746 1027 E HN 0.484 nan 8.360 nan 0.000 0.452 1028 R N 0.198 120.708 120.500 0.015 0.000 2.092 1028 R HA -0.033 4.310 4.340 0.005 0.000 0.231 1028 R C 2.402 178.707 176.300 0.009 0.000 1.119 1028 R CA 1.417 57.524 56.100 0.011 0.000 0.970 1028 R CB -0.384 29.923 30.300 0.011 0.000 0.864 1028 R HN 0.111 nan 8.270 nan 0.000 0.440 1029 T N 1.779 116.340 114.554 0.010 0.000 2.737 1029 T HA -0.056 4.297 4.350 0.005 0.000 0.265 1029 T C 1.942 176.646 174.700 0.007 0.000 1.038 1029 T CA 1.004 63.109 62.100 0.008 0.000 1.144 1029 T CB -0.126 68.747 68.868 0.009 0.000 0.866 1029 T HN 0.111 nan 8.240 nan 0.000 0.434 1030 L N 0.862 122.090 121.223 0.008 0.000 2.046 1030 L HA -0.102 4.241 4.340 0.005 0.000 0.208 1030 L C 2.715 179.588 176.870 0.006 0.000 1.077 1030 L CA 1.383 56.227 54.840 0.007 0.000 0.747 1030 L CB -0.545 41.519 42.059 0.008 0.000 0.896 1030 L HN 0.218 nan 8.230 nan 0.000 0.432 1031 K N -0.112 120.293 120.400 0.007 0.000 2.020 1031 K HA -0.211 4.112 4.320 0.005 0.000 0.212 1031 K C 2.052 178.655 176.600 0.005 0.000 1.050 1031 K CA 2.172 58.463 56.287 0.006 0.000 0.929 1031 K CB -0.163 32.341 32.500 0.006 0.000 0.714 1031 K HN 0.177 nan 8.250 nan 0.000 0.443 1032 T N 1.154 115.711 114.554 0.005 0.000 2.821 1032 T HA -0.111 4.242 4.350 0.005 0.000 0.267 1032 T C 1.822 176.524 174.700 0.004 0.000 1.046 1032 T CA 1.292 63.394 62.100 0.004 0.000 1.139 1032 T CB -0.072 68.799 68.868 0.004 0.000 0.871 1032 T HN 0.374 nan 8.240 nan 0.000 0.454 1033 Q N 0.509 120.312 119.800 0.004 0.000 2.084 1033 Q HA -0.042 4.301 4.340 0.005 0.000 0.202 1033 Q C 2.693 178.695 176.000 0.003 0.000 0.978 1033 Q CA 1.499 57.304 55.803 0.003 0.000 0.844 1033 Q CB -0.281 28.459 28.738 0.004 0.000 0.898 1033 Q HN 0.539 nan 8.270 nan 0.000 0.426 1034 A N 0.225 123.047 122.820 0.003 0.000 1.902 1034 A HA -0.139 4.184 4.320 0.005 0.000 0.217 1034 A C 2.331 179.916 177.584 0.003 0.000 1.181 1034 A CA 1.311 53.350 52.037 0.003 0.000 0.623 1034 A CB -0.722 18.280 19.000 0.003 0.000 0.818 1034 A HN 0.216 nan 8.150 nan 0.000 0.443 1035 V N 0.990 120.905 119.914 0.003 0.000 2.287 1035 V HA -0.263 3.860 4.120 0.005 0.000 0.248 1035 V C 2.271 178.366 176.094 0.002 0.000 1.053 1035 V CA 2.248 64.549 62.300 0.002 0.000 1.027 1035 V CB -0.896 30.928 31.823 0.002 0.000 0.646 1035 V HN 0.560 nan 8.190 nan 0.000 0.447 1036 N N -0.041 118.661 118.700 0.002 0.000 2.250 1036 N HA -0.114 4.629 4.740 0.005 0.000 0.181 1036 N C 1.814 177.325 175.510 0.002 0.000 1.017 1036 N CA 1.014 54.065 53.050 0.002 0.000 0.866 1036 N CB -0.292 38.196 38.487 0.002 0.000 0.985 1036 N HN 0.365 nan 8.380 nan 0.000 0.429 1037 K N 1.463 121.864 120.400 0.002 0.000 2.097 1037 K HA 0.083 4.406 4.320 0.005 0.000 0.205 1037 K C 1.897 178.498 176.600 0.002 0.000 1.050 1037 K CA 0.623 56.911 56.287 0.002 0.000 0.938 1037 K CB -0.489 32.012 32.500 0.002 0.000 0.718 1037 K HN 0.099 nan 8.250 nan 0.000 0.442 1038 L N -0.134 121.090 121.223 0.002 0.000 2.056 1038 L HA -0.114 4.229 4.340 0.005 0.000 0.207 1038 L C 2.143 179.014 176.870 0.001 0.000 1.078 1038 L CA 1.599 56.439 54.840 0.001 0.000 0.749 1038 L CB -0.598 41.462 42.059 0.002 0.000 0.901 1038 L HN 0.340 nan 8.230 nan 0.000 0.433 1039 A N -0.352 122.469 122.820 0.001 0.000 1.908 1039 A HA -0.303 4.020 4.320 0.005 0.000 0.218 1039 A C 2.158 179.742 177.584 0.001 0.000 1.181 1039 A CA 1.982 54.020 52.037 0.001 0.000 0.627 1039 A CB -0.597 18.404 19.000 0.001 0.000 0.818 1039 A HN 0.587 nan 8.150 nan 0.000 0.445 1040 E N -0.670 119.531 120.200 0.001 0.000 2.077 1040 E HA -0.129 4.224 4.350 0.005 0.000 0.193 1040 E C 0.542 177.143 176.600 0.001 0.000 0.989 1040 E CA 0.451 56.852 56.400 0.001 0.000 0.800 1040 E CB -0.139 29.561 29.700 0.001 0.000 0.746 1040 E HN 0.435 nan 8.360 nan 0.000 0.452 1044 R N 0.000 120.500 120.500 0.001 0.000 2.786 1044 R HA 0.000 4.343 4.340 0.005 0.000 0.208 1044 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1044 R CB 0.000 30.300 30.300 0.001 0.000 0.687 1044 R HN 0.000 nan 8.270 nan 0.000 0.535