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 3aaf_1_B DATA FIRST_RESID 956 DATA SEQUENCE SWDFGPQAFK LLSAVDILGE KFGIGLPILF LRGSNSQRLA DQYRRHSLFG DATA SEQUENCE TGKDQTESWW KAFSRQLITE GFLVEVSRYN KFMKICALTK KGRNWLHKAN DATA SEQUENCE TESQSLILQ 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 956 S HA 0.000 nan 4.470 nan 0.000 0.327 956 S C 0.000 174.783 174.600 0.305 0.000 1.055 956 S CA 0.000 58.334 58.200 0.222 0.000 1.107 956 S CB 0.000 63.289 63.200 0.148 0.000 0.593 957 W N 3.079 124.418 121.300 0.065 0.000 3.256 957 W HA 0.348 5.008 4.660 0.000 0.000 0.324 957 W C -1.880 174.543 176.519 -0.160 0.000 1.196 957 W CA -0.394 56.875 57.345 -0.127 0.000 1.206 957 W CB 1.688 30.953 29.460 -0.325 0.000 1.385 957 W HN 0.726 nan 8.180 nan 0.000 0.522 958 D N 3.407 123.309 120.400 -0.831 0.000 2.365 958 D HA 0.180 4.820 4.640 0.000 0.000 0.237 958 D C -0.042 176.003 176.300 -0.426 0.000 1.190 958 D CA -0.050 53.678 54.000 -0.453 0.000 0.867 958 D CB 0.042 40.584 40.800 -0.429 0.000 1.050 958 D HN 0.179 nan 8.370 nan 0.000 0.491 959 F N 1.837 121.861 119.950 0.124 0.000 2.645 959 F HA 0.276 4.803 4.527 -0.000 0.000 0.300 959 F C 2.190 178.139 175.800 0.247 0.000 1.115 959 F CA -0.405 57.737 58.000 0.236 0.000 1.355 959 F CB 0.490 39.703 39.000 0.355 0.000 1.026 959 F HN 0.517 nan 8.300 nan 0.000 0.536 960 G N 1.714 110.714 108.800 0.333 0.000 2.513 960 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 960 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 960 G C -0.549 174.655 174.900 0.507 0.000 1.160 960 G CA 0.880 46.259 45.100 0.465 0.000 0.767 960 G HN 0.239 nan 8.290 nan 0.000 0.571 961 P HA -0.082 nan 4.420 nan 0.000 0.215 961 P C 1.789 179.356 177.300 0.444 0.000 1.153 961 P CA 1.357 64.656 63.100 0.332 0.000 0.853 961 P CB 0.006 31.818 31.700 0.186 0.000 0.788 962 Q N -0.770 119.276 119.800 0.411 0.000 2.123 962 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 962 Q C 2.267 178.721 176.000 0.756 0.000 0.966 962 Q CA 1.662 57.757 55.803 0.488 0.000 0.845 962 Q CB -1.335 27.446 28.738 0.072 0.000 0.907 962 Q HN 0.138 nan 8.270 nan 0.000 0.439 963 A N -0.006 123.237 122.820 0.706 0.000 1.902 963 A HA -0.194 4.126 4.320 0.000 0.000 0.217 963 A C 1.925 179.738 177.584 0.381 0.000 1.181 963 A CA 1.253 53.544 52.037 0.423 0.000 0.623 963 A CB -0.859 18.054 19.000 -0.144 0.000 0.818 963 A HN 0.437 nan 8.150 nan 0.000 0.443 964 F N 0.898 121.163 119.950 0.524 0.000 2.095 964 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 964 F C 2.184 178.207 175.800 0.372 0.000 1.104 964 F CA 2.249 60.576 58.000 0.546 0.000 1.232 964 F CB -0.189 39.076 39.000 0.441 0.000 0.987 964 F HN 0.149 nan 8.300 nan 0.000 0.475 965 K N -0.334 120.287 120.400 0.368 0.000 2.026 965 K HA -0.190 4.130 4.320 0.000 0.000 0.208 965 K C 1.957 178.594 176.600 0.062 0.000 1.048 965 K CA 1.715 58.116 56.287 0.190 0.000 0.929 965 K CB -0.688 31.996 32.500 0.306 0.000 0.713 965 K HN 0.273 nan 8.250 nan 0.000 0.439 966 L N 1.407 122.752 121.223 0.202 0.000 2.044 966 L HA -0.082 4.258 4.340 0.000 0.000 0.205 966 L C 1.933 178.813 176.870 0.016 0.000 1.075 966 L CA 1.425 56.333 54.840 0.113 0.000 0.747 966 L CB -0.318 41.964 42.059 0.371 0.000 0.903 966 L HN 0.117 nan 8.230 nan 0.000 0.435 967 L N -1.331 119.903 121.223 0.019 0.000 2.083 967 L HA -0.171 4.169 4.340 0.000 0.000 0.209 967 L C 2.461 179.294 176.870 -0.062 0.000 1.083 967 L CA 1.205 56.038 54.840 -0.011 0.000 0.752 967 L CB -0.832 41.253 42.059 0.043 0.000 0.899 967 L HN 0.221 nan 8.230 nan 0.000 0.433 968 S N 0.215 115.810 115.700 -0.175 0.000 2.368 968 S HA -0.177 4.293 4.470 0.000 0.000 0.225 968 S C 2.250 176.719 174.600 -0.218 0.000 1.030 968 S CA 1.274 59.320 58.200 -0.257 0.000 0.999 968 S CB -0.293 62.612 63.200 -0.492 0.000 0.844 968 S HN 0.504 nan 8.310 nan 0.000 0.459 969 A N 1.154 123.866 122.820 -0.179 0.000 1.908 969 A HA -0.067 4.253 4.320 0.000 0.000 0.218 969 A C 2.346 179.743 177.584 -0.313 0.000 1.181 969 A CA 1.585 53.452 52.037 -0.283 0.000 0.627 969 A CB -0.969 17.991 19.000 -0.067 0.000 0.818 969 A HN 0.339 nan 8.150 nan 0.000 0.445 970 V N 0.497 120.309 119.914 -0.170 0.000 2.287 970 V HA -0.281 3.839 4.120 0.000 0.000 0.248 970 V C 2.401 178.424 176.094 -0.118 0.000 1.053 970 V CA 2.542 64.771 62.300 -0.119 0.000 1.027 970 V CB -0.833 30.956 31.823 -0.057 0.000 0.646 970 V HN 0.679 nan 8.190 nan 0.000 0.447 971 D N 0.061 120.399 120.400 -0.103 0.000 2.092 971 D HA -0.177 4.463 4.640 0.000 0.000 0.193 971 D C 1.942 178.177 176.300 -0.107 0.000 0.994 971 D CA 1.701 55.660 54.000 -0.070 0.000 0.828 971 D CB -0.240 40.540 40.800 -0.034 0.000 0.963 971 D HN 0.434 nan 8.370 nan 0.000 0.450 972 I N -0.338 120.105 120.570 -0.213 0.000 2.264 972 I HA -0.236 3.934 4.170 0.000 0.000 0.248 972 I C 1.739 177.696 176.117 -0.267 0.000 1.111 972 I CA 0.557 61.703 61.300 -0.258 0.000 1.382 972 I CB -0.047 37.619 38.000 -0.557 0.000 1.060 972 I HN 0.080 nan 8.210 nan 0.000 0.418 973 L N 0.360 121.338 121.223 -0.408 0.000 2.599 973 L HA 0.171 4.511 4.340 0.000 0.000 0.230 973 L C 1.638 178.454 176.870 -0.090 0.000 1.141 973 L CA 0.962 55.539 54.840 -0.438 0.000 0.877 973 L CB -0.829 40.945 42.059 -0.476 0.000 1.009 973 L HN 0.406 nan 8.230 nan 0.000 0.447 974 G N -0.534 108.235 108.800 -0.052 0.000 2.143 974 G HA2 -0.330 3.630 3.960 0.000 0.000 0.249 974 G HA3 -0.330 3.630 3.960 0.000 0.000 0.249 974 G C 0.481 175.380 174.900 -0.002 0.000 0.981 974 G CA 0.228 45.332 45.100 0.006 0.000 0.665 974 G HN 0.441 nan 8.290 nan 0.000 0.528 975 E N -1.670 118.526 120.200 -0.007 0.000 2.360 975 E HA -0.265 4.085 4.350 0.000 0.000 0.238 975 E C 1.164 177.748 176.600 -0.026 0.000 1.186 975 E CA 1.277 57.672 56.400 -0.008 0.000 0.719 975 E CB -0.822 28.867 29.700 -0.018 0.000 1.236 975 E HN 0.730 nan 8.360 nan 0.000 0.386 976 K N -0.665 119.695 120.400 -0.065 0.000 2.355 976 K HA 0.216 4.536 4.320 0.000 0.000 0.198 976 K C 0.019 176.351 176.600 -0.446 0.000 1.039 976 K CA 0.274 56.431 56.287 -0.215 0.000 1.075 976 K CB 0.589 32.842 32.500 -0.413 0.000 0.870 976 K HN 0.006 nan 8.250 nan 0.000 0.540 977 F N -0.332 119.655 119.950 0.061 0.000 2.631 977 F HA 0.470 4.997 4.527 0.000 0.000 0.328 977 F C 1.108 176.924 175.800 0.027 0.000 1.067 977 F CA -1.310 56.716 58.000 0.043 0.000 0.969 977 F CB 0.735 39.726 39.000 -0.015 0.000 1.332 977 F HN -0.151 nan 8.300 nan 0.000 0.490 978 G N 0.192 109.140 108.800 0.247 0.000 2.611 978 G HA2 0.250 4.210 3.960 0.000 0.000 0.273 978 G HA3 0.250 4.210 3.960 0.000 0.000 0.273 978 G C 0.540 175.500 174.900 0.101 0.000 1.305 978 G CA -0.272 44.908 45.100 0.134 0.000 1.010 978 G HN 0.679 nan 8.290 nan 0.000 0.509 979 I N 0.548 121.153 120.570 0.057 0.000 2.756 979 I HA 0.037 4.207 4.170 0.000 0.000 0.262 979 I C 2.552 178.686 176.117 0.029 0.000 1.225 979 I CA 1.412 62.732 61.300 0.034 0.000 1.472 979 I CB -0.380 37.635 38.000 0.025 0.000 1.094 979 I HN 0.475 nan 8.210 nan 0.000 0.454 980 G N 0.208 109.029 108.800 0.036 0.000 2.432 980 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 980 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 980 G C 1.654 176.543 174.900 -0.018 0.000 1.135 980 G CA 0.892 46.006 45.100 0.022 0.000 0.767 980 G HN 0.418 nan 8.290 nan 0.000 0.550 981 L N 0.753 121.944 121.223 -0.052 0.000 2.044 981 L HA 0.048 4.388 4.340 0.000 0.000 0.205 981 L C 0.148 176.955 176.870 -0.105 0.000 1.075 981 L CA 1.185 55.936 54.840 -0.149 0.000 0.747 981 L CB -0.638 41.197 42.059 -0.373 0.000 0.903 981 L HN 0.110 nan 8.230 nan 0.000 0.435 982 P HA -0.215 nan 4.420 nan 0.000 0.216 982 P C 1.751 179.028 177.300 -0.040 0.000 1.154 982 P CA 1.677 64.729 63.100 -0.079 0.000 0.865 982 P CB -0.017 31.630 31.700 -0.089 0.000 0.789 983 I N -1.696 118.832 120.570 -0.070 0.000 2.202 983 I HA -0.219 3.951 4.170 0.000 0.000 0.242 983 I C 2.338 178.388 176.117 -0.112 0.000 1.091 983 I CA 1.235 62.453 61.300 -0.137 0.000 1.368 983 I CB -0.700 37.297 38.000 -0.004 0.000 1.058 983 I HN -0.109 nan 8.210 nan 0.000 0.410 984 L N -0.110 121.094 121.223 -0.031 0.000 2.043 984 L HA -0.271 4.069 4.340 0.000 0.000 0.212 984 L C 2.626 179.513 176.870 0.029 0.000 1.075 984 L CA 1.578 56.416 54.840 -0.003 0.000 0.752 984 L CB -0.697 41.369 42.059 0.011 0.000 0.891 984 L HN 0.233 nan 8.230 nan 0.000 0.432 985 F N 0.753 120.661 119.950 -0.070 0.000 2.069 985 F HA -0.269 4.258 4.527 0.000 0.000 0.298 985 F C 2.229 177.957 175.800 -0.121 0.000 1.113 985 F CA 1.725 59.744 58.000 0.032 0.000 1.214 985 F CB -0.296 38.674 39.000 -0.050 0.000 0.978 985 F HN -0.132 nan 8.300 nan 0.000 0.474 986 L N 0.054 121.092 121.223 -0.310 0.000 2.131 986 L HA -0.152 4.188 4.340 0.000 0.000 0.210 986 L C 2.340 178.923 176.870 -0.479 0.000 1.092 986 L CA 1.206 55.735 54.840 -0.518 0.000 0.759 986 L CB -0.585 41.082 42.059 -0.654 0.000 0.903 986 L HN 0.097 nan 8.230 nan 0.000 0.435 987 R N 0.208 120.489 120.500 -0.366 0.000 2.313 987 R HA 0.091 4.431 4.340 0.000 0.000 0.199 987 R C 0.977 177.079 176.300 -0.329 0.000 0.958 987 R CA 0.605 56.560 56.100 -0.242 0.000 1.047 987 R CB 0.058 30.301 30.300 -0.094 0.000 0.955 987 R HN 0.438 nan 8.270 nan 0.000 0.481 988 G N 1.779 110.209 108.800 -0.616 0.000 2.225 988 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 988 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 988 G C 0.014 174.721 174.900 -0.322 0.000 1.060 988 G CA 0.534 45.062 45.100 -0.954 0.000 0.833 988 G HN 0.338 nan 8.290 nan 0.000 0.498 989 S N -0.658 114.999 115.700 -0.071 0.000 2.564 989 S HA 0.364 4.834 4.470 0.000 0.000 0.278 989 S C 1.311 176.033 174.600 0.204 0.000 1.333 989 S CA -0.073 58.171 58.200 0.073 0.000 1.048 989 S CB 0.363 63.599 63.200 0.061 0.000 0.900 989 S HN 0.331 nan 8.310 nan 0.000 0.505 990 N N 2.351 121.128 118.700 0.128 0.000 2.314 990 N HA 0.063 4.803 4.740 0.000 0.000 0.200 990 N C 0.018 175.570 175.510 0.070 0.000 1.135 990 N CA 0.053 53.171 53.050 0.113 0.000 0.835 990 N CB 0.155 38.691 38.487 0.082 0.000 0.989 990 N HN 0.502 nan 8.380 nan 0.000 0.478 991 S N 1.025 116.763 115.700 0.063 0.000 2.558 991 S HA -0.089 4.381 4.470 0.000 0.000 0.291 991 S C 1.600 176.213 174.600 0.021 0.000 1.306 991 S CA -0.220 57.999 58.200 0.032 0.000 1.056 991 S CB 0.738 63.949 63.200 0.020 0.000 0.836 991 S HN 0.442 nan 8.310 nan 0.000 0.504 992 Q N 4.264 124.069 119.800 0.009 0.000 2.291 992 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 992 Q C 1.727 177.720 176.000 -0.012 0.000 0.970 992 Q CA 1.101 56.905 55.803 0.002 0.000 0.876 992 Q CB -0.185 28.554 28.738 0.003 0.000 0.935 992 Q HN 0.747 nan 8.270 nan 0.000 0.455 993 R N 0.109 120.589 120.500 -0.033 0.000 2.120 993 R HA 0.006 4.346 4.340 0.000 0.000 0.234 993 R C 0.375 176.583 176.300 -0.154 0.000 1.123 993 R CA 0.563 56.610 56.100 -0.088 0.000 0.975 993 R CB -0.182 30.054 30.300 -0.108 0.000 0.866 993 R HN 0.210 nan 8.270 nan 0.000 0.446 994 L N 0.988 122.161 121.223 -0.084 0.000 2.264 994 L HA 0.364 4.704 4.340 0.000 0.000 0.289 994 L C -0.408 176.491 176.870 0.049 0.000 1.044 994 L CA -0.420 54.392 54.840 -0.046 0.000 0.807 994 L CB 1.166 43.247 42.059 0.037 0.000 1.192 994 L HN -0.002 nan 8.230 nan 0.000 0.425 995 A N 3.534 126.439 122.820 0.142 0.000 2.445 995 A HA 0.153 4.473 4.320 0.000 0.000 0.242 995 A C 0.902 178.516 177.584 0.051 0.000 1.075 995 A CA -0.151 51.955 52.037 0.114 0.000 0.777 995 A CB 0.058 19.138 19.000 0.134 0.000 1.013 995 A HN 0.865 nan 8.150 nan 0.000 0.493 996 D N 0.607 120.982 120.400 -0.042 0.000 2.144 996 D HA -0.194 4.446 4.640 0.000 0.000 0.199 996 D C 2.233 178.444 176.300 -0.150 0.000 0.984 996 D CA 1.868 55.811 54.000 -0.095 0.000 0.834 996 D CB -0.130 40.622 40.800 -0.079 0.000 0.955 996 D HN 0.842 nan 8.370 nan 0.000 0.465 997 Q N -0.322 119.346 119.800 -0.221 0.000 2.197 997 Q HA -0.231 4.109 4.340 0.000 0.000 0.207 997 Q C 1.529 177.365 176.000 -0.275 0.000 0.984 997 Q CA 1.325 56.948 55.803 -0.300 0.000 0.869 997 Q CB -0.684 27.787 28.738 -0.444 0.000 0.906 997 Q HN 0.383 nan 8.270 nan 0.000 0.426 998 Y N 0.970 121.254 120.300 -0.026 0.000 2.457 998 Y HA 0.111 4.661 4.550 0.000 0.000 0.292 998 Y C 2.056 177.964 175.900 0.013 0.000 1.125 998 Y CA 0.449 58.583 58.100 0.057 0.000 1.254 998 Y CB 0.044 38.535 38.460 0.052 0.000 1.012 998 Y HN 0.053 nan 8.280 nan 0.000 0.555 999 R N 0.112 120.465 120.500 -0.245 0.000 2.328 999 R HA -0.048 4.292 4.340 0.000 0.000 0.207 999 R C 1.757 177.870 176.300 -0.312 0.000 1.056 999 R CA 0.586 56.160 56.100 -0.876 0.000 1.016 999 R CB -0.135 29.629 30.300 -0.894 0.000 0.872 999 R HN 0.382 nan 8.270 nan 0.000 0.471 1000 R N -0.669 119.791 120.500 -0.066 0.000 2.200 1000 R HA 0.007 4.347 4.340 0.000 0.000 0.208 1000 R C 0.474 176.850 176.300 0.126 0.000 1.033 1000 R CA 0.159 56.271 56.100 0.020 0.000 1.000 1000 R CB -0.120 30.176 30.300 -0.007 0.000 0.906 1000 R HN 0.254 nan 8.270 nan 0.000 0.462 1001 H N 0.496 119.675 119.070 0.182 0.000 2.815 1001 H HA -0.040 4.516 4.556 -0.000 0.000 0.350 1001 H C 1.423 176.905 175.328 0.256 0.000 1.080 1001 H CA 0.370 56.582 56.048 0.274 0.000 1.433 1001 H CB 1.064 31.111 29.762 0.475 0.000 1.432 1001 H HN 0.041 nan 8.280 nan 0.000 0.592 1002 S N 3.886 119.677 115.700 0.152 0.000 2.442 1002 S HA -0.138 4.332 4.470 0.000 0.000 0.236 1002 S C 1.721 176.499 174.600 0.297 0.000 1.007 1002 S CA 1.030 59.346 58.200 0.193 0.000 0.965 1002 S CB -0.095 63.158 63.200 0.089 0.000 0.773 1002 S HN 0.687 nan 8.310 nan 0.000 0.504 1003 L N 0.055 121.603 121.223 0.541 0.000 2.492 1003 L HA 0.342 4.682 4.340 0.000 0.000 0.223 1003 L C 0.805 177.567 176.870 -0.180 0.000 1.132 1003 L CA -0.255 54.747 54.840 0.271 0.000 0.850 1003 L CB -0.319 41.974 42.059 0.389 0.000 0.966 1003 L HN 0.325 nan 8.230 nan 0.000 0.454 1004 F N 1.392 121.083 119.950 -0.431 0.000 2.578 1004 F HA 0.302 4.829 4.527 0.000 0.000 0.381 1004 F C 1.346 176.887 175.800 -0.431 0.000 1.069 1004 F CA 0.497 57.987 58.000 -0.850 0.000 1.231 1004 F CB 0.354 39.132 39.000 -0.370 0.000 1.086 1004 F HN 0.150 nan 8.300 nan 0.000 0.564 1005 G N 3.400 111.507 108.800 -1.156 0.000 2.162 1005 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 1005 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 1005 G C 0.804 175.477 174.900 -0.379 0.000 0.976 1005 G CA 0.726 45.343 45.100 -0.805 0.000 0.655 1005 G HN 1.237 nan 8.290 nan 0.000 0.533 1006 T N -2.451 111.930 114.554 -0.288 0.000 3.129 1006 T HA 0.437 4.787 4.350 0.000 0.000 0.251 1006 T C 1.723 176.412 174.700 -0.018 0.000 1.117 1006 T CA 1.295 63.335 62.100 -0.099 0.000 1.034 1006 T CB 0.742 69.605 68.868 -0.008 0.000 0.968 1006 T HN 1.216 nan 8.240 nan 0.000 0.526 1007 G N 0.760 109.522 108.800 -0.064 0.000 3.690 1007 G HA2 0.234 4.194 3.960 0.000 0.000 0.283 1007 G HA3 0.234 4.194 3.960 0.000 0.000 0.283 1007 G C 1.059 176.089 174.900 0.218 0.000 1.057 1007 G CA -0.577 44.622 45.100 0.165 0.000 0.821 1007 G HN 0.413 nan 8.290 nan 0.000 0.526 1008 K N 0.523 120.945 120.400 0.037 0.000 2.280 1008 K HA -0.055 4.265 4.320 0.000 0.000 0.202 1008 K C 1.426 178.048 176.600 0.037 0.000 1.047 1008 K CA 0.871 57.169 56.287 0.019 0.000 0.942 1008 K CB 0.154 32.620 32.500 -0.056 0.000 0.739 1008 K HN 0.114 nan 8.250 nan 0.000 0.457 1009 D N 0.914 121.325 120.400 0.019 0.000 2.182 1009 D HA -0.111 4.529 4.640 0.000 0.000 0.201 1009 D C 0.477 176.692 176.300 -0.142 0.000 0.986 1009 D CA 1.327 55.287 54.000 -0.067 0.000 0.847 1009 D CB 0.136 40.875 40.800 -0.102 0.000 0.942 1009 D HN 0.102 nan 8.370 nan 0.000 0.467 1010 Q N -0.050 119.679 119.800 -0.118 0.000 2.266 1010 Q HA 0.289 4.629 4.340 0.000 0.000 0.261 1010 Q C -0.135 175.893 176.000 0.047 0.000 0.985 1010 Q CA -0.459 55.155 55.803 -0.316 0.000 0.873 1010 Q CB 1.746 29.867 28.738 -1.028 0.000 1.306 1010 Q HN 0.081 nan 8.270 nan 0.000 0.447 1011 T N -2.242 112.340 114.554 0.046 0.000 2.813 1011 T HA 0.098 4.448 4.350 0.000 0.000 0.297 1011 T C 0.998 175.906 174.700 0.347 0.000 1.036 1011 T CA -0.388 61.815 62.100 0.173 0.000 1.044 1011 T CB 0.758 69.698 68.868 0.120 0.000 0.993 1011 T HN 0.736 nan 8.240 nan 0.000 0.535 1012 E N 0.315 120.687 120.200 0.287 0.000 2.118 1012 E HA -0.179 4.171 4.350 0.000 0.000 0.195 1012 E C 2.193 178.960 176.600 0.279 0.000 0.992 1012 E CA 1.289 57.871 56.400 0.303 0.000 0.804 1012 E CB -0.292 29.510 29.700 0.169 0.000 0.741 1012 E HN 0.729 nan 8.360 nan 0.000 0.458 1013 S N -0.406 115.414 115.700 0.199 0.000 2.368 1013 S HA -0.194 4.276 4.470 0.000 0.000 0.225 1013 S C 1.521 176.210 174.600 0.150 0.000 1.030 1013 S CA 1.407 59.693 58.200 0.143 0.000 0.999 1013 S CB -0.493 62.768 63.200 0.101 0.000 0.844 1013 S HN 0.600 nan 8.310 nan 0.000 0.459 1014 W N 0.680 121.975 121.300 -0.007 0.000 2.355 1014 W HA -0.105 4.554 4.660 -0.000 0.000 0.309 1014 W C 1.706 178.181 176.519 -0.073 0.000 1.206 1014 W CA 1.656 58.931 57.345 -0.116 0.000 1.284 1014 W CB -0.710 28.589 29.460 -0.269 0.000 1.145 1014 W HN 0.409 nan 8.180 nan 0.000 0.502 1015 W N 0.924 122.464 121.300 0.399 0.000 2.342 1015 W HA -0.212 4.448 4.660 0.000 0.000 0.297 1015 W C 2.459 179.023 176.519 0.074 0.000 1.213 1015 W CA 1.236 58.762 57.345 0.302 0.000 1.251 1015 W CB -0.457 29.187 29.460 0.306 0.000 1.136 1015 W HN -0.305 nan 8.180 nan 0.000 0.526 1016 K N 0.077 120.622 120.400 0.241 0.000 2.026 1016 K HA -0.113 4.207 4.320 0.000 0.000 0.208 1016 K C 2.162 178.744 176.600 -0.030 0.000 1.048 1016 K CA 1.524 57.869 56.287 0.096 0.000 0.929 1016 K CB -1.228 31.318 32.500 0.077 0.000 0.713 1016 K HN 0.173 nan 8.250 nan 0.000 0.439 1017 A N 1.151 123.899 122.820 -0.119 0.000 1.908 1017 A HA -0.194 4.126 4.320 0.000 0.000 0.218 1017 A C 2.102 179.506 177.584 -0.300 0.000 1.181 1017 A CA 1.405 53.307 52.037 -0.224 0.000 0.627 1017 A CB -0.738 18.081 19.000 -0.301 0.000 0.818 1017 A HN 0.285 nan 8.150 nan 0.000 0.445 1018 F N 1.999 121.551 119.950 -0.665 0.000 2.134 1018 F HA -0.191 4.336 4.527 0.000 0.000 0.299 1018 F C 2.829 178.426 175.800 -0.338 0.000 1.097 1018 F CA 1.748 59.319 58.000 -0.716 0.000 1.264 1018 F CB -0.645 37.733 39.000 -1.037 0.000 1.001 1018 F HN 0.342 nan 8.300 nan 0.000 0.479 1019 S N 0.419 115.991 115.700 -0.212 0.000 2.382 1019 S HA -0.218 4.252 4.470 0.000 0.000 0.228 1019 S C 2.199 176.668 174.600 -0.219 0.000 1.027 1019 S CA 1.112 59.178 58.200 -0.223 0.000 0.991 1019 S CB -0.738 62.434 63.200 -0.046 0.000 0.823 1019 S HN 0.496 nan 8.310 nan 0.000 0.469 1020 R N 0.697 121.093 120.500 -0.173 0.000 2.081 1020 R HA -0.015 4.325 4.340 0.000 0.000 0.235 1020 R C 2.860 179.060 176.300 -0.166 0.000 1.131 1020 R CA 1.525 57.541 56.100 -0.140 0.000 0.960 1020 R CB -0.384 29.850 30.300 -0.110 0.000 0.856 1020 R HN 0.517 nan 8.270 nan 0.000 0.436 1021 Q N 0.646 120.307 119.800 -0.231 0.000 2.084 1021 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 1021 Q C 2.279 178.146 176.000 -0.221 0.000 0.978 1021 Q CA 1.220 56.890 55.803 -0.221 0.000 0.844 1021 Q CB -0.078 28.499 28.738 -0.269 0.000 0.898 1021 Q HN 0.410 nan 8.270 nan 0.000 0.426 1022 L N 0.098 121.106 121.223 -0.359 0.000 2.131 1022 L HA -0.172 4.168 4.340 0.000 0.000 0.210 1022 L C 2.327 179.154 176.870 -0.073 0.000 1.092 1022 L CA 0.693 55.369 54.840 -0.273 0.000 0.759 1022 L CB -0.383 41.377 42.059 -0.499 0.000 0.903 1022 L HN 0.206 nan 8.230 nan 0.000 0.435 1023 I N -0.612 119.893 120.570 -0.107 0.000 2.163 1023 I HA -0.248 3.922 4.170 0.000 0.000 0.240 1023 I C 2.525 178.611 176.117 -0.051 0.000 1.081 1023 I CA 1.432 62.693 61.300 -0.064 0.000 1.353 1023 I CB -0.534 37.425 38.000 -0.069 0.000 1.054 1023 I HN 0.199 nan 8.210 nan 0.000 0.407 1024 T N 0.417 114.936 114.554 -0.059 0.000 2.665 1024 T HA -0.194 4.156 4.350 0.000 0.000 0.268 1024 T C 1.624 176.307 174.700 -0.027 0.000 1.035 1024 T CA 1.347 63.420 62.100 -0.044 0.000 1.151 1024 T CB -0.250 68.589 68.868 -0.049 0.000 0.862 1024 T HN 0.290 nan 8.240 nan 0.000 0.438 1025 E N 0.313 120.517 120.200 0.007 0.000 2.511 1025 E HA 0.132 4.482 4.350 0.000 0.000 0.196 1025 E C 1.601 178.156 176.600 -0.075 0.000 1.066 1025 E CA 0.504 56.935 56.400 0.051 0.000 0.871 1025 E CB -0.386 29.455 29.700 0.236 0.000 0.863 1025 E HN 0.657 nan 8.360 nan 0.000 0.520 1026 G N 0.768 109.516 108.800 -0.087 0.000 2.137 1026 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 1026 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 1026 G C 0.546 175.266 174.900 -0.300 0.000 1.002 1026 G CA 0.303 45.290 45.100 -0.188 0.000 0.702 1026 G HN 0.302 nan 8.290 nan 0.000 0.515 1027 F N -0.388 119.491 119.950 -0.119 0.000 2.530 1027 F HA 0.483 5.010 4.527 -0.000 0.000 0.292 1027 F C 1.559 177.294 175.800 -0.109 0.000 1.109 1027 F CA 0.556 58.478 58.000 -0.129 0.000 1.450 1027 F CB 0.263 39.124 39.000 -0.232 0.000 1.114 1027 F HN 0.152 nan 8.300 nan 0.000 0.560 1028 L N -0.207 121.046 121.223 0.050 0.000 2.350 1028 L HA 0.713 5.053 4.340 0.000 0.000 0.260 1028 L C -1.086 175.768 176.870 -0.026 0.000 1.015 1028 L CA -1.214 53.625 54.840 -0.002 0.000 0.821 1028 L CB 2.562 44.601 42.059 -0.033 0.000 1.370 1028 L HN -0.400 nan 8.230 nan 0.000 0.416 1029 V N -1.724 118.173 119.914 -0.028 0.000 3.049 1029 V HA 0.532 4.652 4.120 0.000 0.000 0.309 1029 V C -0.982 175.095 176.094 -0.029 0.000 1.148 1029 V CA -0.906 61.373 62.300 -0.034 0.000 0.990 1029 V CB 1.998 33.799 31.823 -0.037 0.000 1.039 1029 V HN 0.705 nan 8.190 nan 0.000 0.430 1030 E N 1.311 121.494 120.200 -0.029 0.000 2.191 1030 E HA 0.723 5.073 4.350 0.000 0.000 0.278 1030 E C -1.010 175.572 176.600 -0.030 0.000 0.972 1030 E CA -0.712 55.675 56.400 -0.023 0.000 0.804 1030 E CB 2.430 32.121 29.700 -0.014 0.000 1.110 1030 E HN 0.874 nan 8.360 nan 0.000 0.394 1031 V N -0.453 119.439 119.914 -0.037 0.000 2.971 1031 V HA 0.470 4.590 4.120 0.000 0.000 0.309 1031 V C -0.089 175.968 176.094 -0.061 0.000 1.130 1031 V CA -1.070 61.200 62.300 -0.051 0.000 0.964 1031 V CB 1.817 33.601 31.823 -0.064 0.000 1.029 1031 V HN 0.610 nan 8.190 nan 0.000 0.427 1032 S N 2.657 118.322 115.700 -0.058 0.000 2.552 1032 S HA 0.507 4.977 4.470 0.000 0.000 0.289 1032 S C -0.098 174.426 174.600 -0.128 0.000 1.304 1032 S CA 0.159 58.321 58.200 -0.063 0.000 1.063 1032 S CB 0.008 63.176 63.200 -0.053 0.000 0.848 1032 S HN 1.035 nan 8.310 nan 0.000 0.499 1033 R N 2.146 122.548 120.500 -0.163 0.000 2.710 1033 R HA 0.436 4.776 4.340 0.000 0.000 0.270 1033 R C -0.479 175.653 176.300 -0.280 0.000 1.021 1033 R CA -0.489 55.371 56.100 -0.401 0.000 0.889 1033 R CB 0.492 30.336 30.300 -0.760 0.000 1.243 1033 R HN 0.780 nan 8.270 nan 0.000 0.464 1034 Y N -1.093 119.197 120.300 -0.018 0.000 2.734 1034 Y HA -0.502 4.048 4.550 -0.000 0.000 0.481 1034 Y C 0.126 176.032 175.900 0.009 0.000 1.145 1034 Y CA 1.875 59.970 58.100 -0.008 0.000 2.851 1034 Y CB -1.753 36.702 38.460 -0.008 0.000 1.011 1034 Y HN 0.893 nan 8.280 nan 0.000 0.572 1035 N N -1.838 116.978 118.700 0.192 0.000 3.277 1035 N HA 0.358 5.098 4.740 0.000 0.000 0.278 1035 N C -0.340 175.206 175.510 0.059 0.000 1.544 1035 N CA -0.554 52.570 53.050 0.123 0.000 0.869 1035 N CB 0.569 39.160 38.487 0.175 0.000 1.584 1035 N HN 0.056 nan 8.380 nan 0.000 0.564 1036 K N -0.976 119.399 120.400 -0.041 0.000 2.360 1036 K HA 0.085 4.405 4.320 0.000 0.000 0.201 1036 K C 0.367 176.821 176.600 -0.243 0.000 1.046 1036 K CA 1.278 57.449 56.287 -0.193 0.000 0.945 1036 K CB -0.434 31.864 32.500 -0.337 0.000 0.750 1036 K HN 0.356 nan 8.250 nan 0.000 0.464 1037 F N 0.079 120.052 119.950 0.038 0.000 2.446 1037 F HA 0.090 4.617 4.527 -0.000 0.000 0.292 1037 F C 1.017 176.848 175.800 0.052 0.000 1.096 1037 F CA 0.182 58.205 58.000 0.039 0.000 1.438 1037 F CB 0.117 39.140 39.000 0.038 0.000 1.107 1037 F HN -0.122 nan 8.300 nan 0.000 0.546 1038 M N 1.358 121.110 119.600 0.254 0.000 2.409 1038 M HA 0.337 4.817 4.480 0.000 0.000 0.329 1038 M C -0.276 176.105 176.300 0.134 0.000 1.180 1038 M CA -0.420 55.013 55.300 0.221 0.000 1.053 1038 M CB 1.331 34.128 32.600 0.328 0.000 1.586 1038 M HN 0.075 nan 8.290 nan 0.000 0.461 1039 K N 1.174 121.644 120.400 0.117 0.000 2.482 1039 K HA 0.883 5.203 4.320 0.000 0.000 0.257 1039 K C -1.242 175.398 176.600 0.066 0.000 0.969 1039 K CA -0.917 55.402 56.287 0.054 0.000 0.842 1039 K CB 2.195 34.717 32.500 0.036 0.000 1.359 1039 K HN 0.553 nan 8.250 nan 0.000 0.441 1040 I N -2.330 118.249 120.570 0.015 0.000 3.067 1040 I HA 0.628 4.798 4.170 0.000 0.000 0.312 1040 I C -1.179 174.944 176.117 0.010 0.000 1.073 1040 I CA -0.896 60.420 61.300 0.028 0.000 1.016 1040 I CB 2.011 40.004 38.000 -0.011 0.000 1.227 1040 I HN 0.790 nan 8.210 nan 0.000 0.456 1041 C N 3.494 122.807 119.300 0.021 0.000 2.345 1041 C HA 0.949 5.409 4.460 0.000 0.000 0.323 1041 C C 0.132 175.119 174.990 -0.006 0.000 1.276 1041 C CA 0.187 59.207 59.018 0.003 0.000 1.543 1041 C CB -0.285 27.460 27.740 0.009 0.000 2.211 1041 C HN 1.115 nan 8.230 nan 0.000 0.493 1042 A N 5.638 128.449 122.820 -0.016 0.000 2.413 1042 A HA 0.795 5.115 4.320 0.000 0.000 0.307 1042 A C -0.980 176.600 177.584 -0.007 0.000 1.087 1042 A CA -0.642 51.386 52.037 -0.015 0.000 0.750 1042 A CB 0.805 19.790 19.000 -0.025 0.000 1.296 1042 A HN 0.920 nan 8.150 nan 0.000 0.423 1043 L N 1.907 123.133 121.223 0.006 0.000 2.453 1043 L HA 0.275 4.615 4.340 0.000 0.000 0.272 1043 L C 1.366 178.245 176.870 0.016 0.000 1.182 1043 L CA -0.225 54.632 54.840 0.029 0.000 0.858 1043 L CB 0.706 42.799 42.059 0.056 0.000 1.120 1043 L HN 0.957 nan 8.230 nan 0.000 0.474 1044 T N -0.750 113.811 114.554 0.011 0.000 2.788 1044 T HA 0.177 4.527 4.350 0.000 0.000 0.280 1044 T C 1.059 175.760 174.700 0.002 0.000 0.984 1044 T CA -0.733 61.359 62.100 -0.015 0.000 0.972 1044 T CB 1.000 69.835 68.868 -0.055 0.000 1.039 1044 T HN 0.514 nan 8.240 nan 0.000 0.530 1045 K N 0.148 120.540 120.400 -0.014 0.000 2.063 1045 K HA -0.165 4.155 4.320 0.000 0.000 0.208 1045 K C 2.340 178.948 176.600 0.014 0.000 1.048 1045 K CA 1.592 57.879 56.287 0.000 0.000 0.928 1045 K CB -0.277 32.214 32.500 -0.015 0.000 0.713 1045 K HN 0.667 nan 8.250 nan 0.000 0.442 1046 K N 0.573 120.951 120.400 -0.037 0.000 2.063 1046 K HA -0.155 4.165 4.320 0.000 0.000 0.208 1046 K C 2.171 178.814 176.600 0.071 0.000 1.048 1046 K CA 1.718 57.966 56.287 -0.065 0.000 0.928 1046 K CB -0.305 32.026 32.500 -0.282 0.000 0.713 1046 K HN 0.226 nan 8.250 nan 0.000 0.442 1047 G N 0.746 109.605 108.800 0.097 0.000 2.418 1047 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 1047 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 1047 G C 1.427 176.519 174.900 0.319 0.000 1.158 1047 G CA 0.545 45.826 45.100 0.302 0.000 0.771 1047 G HN 0.294 nan 8.290 nan 0.000 0.545 1048 R N 0.173 120.793 120.500 0.200 0.000 2.092 1048 R HA -0.029 4.311 4.340 0.000 0.000 0.231 1048 R C 2.377 178.817 176.300 0.234 0.000 1.119 1048 R CA 1.144 57.359 56.100 0.192 0.000 0.970 1048 R CB -0.233 30.131 30.300 0.107 0.000 0.864 1048 R HN 0.244 nan 8.270 nan 0.000 0.440 1049 N N 0.110 118.936 118.700 0.210 0.000 2.120 1049 N HA -0.202 4.538 4.740 0.000 0.000 0.188 1049 N C 1.286 176.982 175.510 0.310 0.000 1.024 1049 N CA 1.066 54.241 53.050 0.208 0.000 0.852 1049 N CB -0.387 38.188 38.487 0.147 0.000 1.003 1049 N HN 0.323 nan 8.380 nan 0.000 0.424 1050 W N 1.280 122.707 121.300 0.212 0.000 2.355 1050 W HA -0.081 4.579 4.660 -0.000 0.000 0.309 1050 W C 2.085 178.748 176.519 0.240 0.000 1.206 1050 W CA 0.715 58.213 57.345 0.255 0.000 1.284 1050 W CB -0.473 29.218 29.460 0.385 0.000 1.145 1050 W HN 0.036 nan 8.180 nan 0.000 0.502 1051 L N 0.415 122.005 121.223 0.612 0.000 2.046 1051 L HA -0.204 4.136 4.340 0.000 0.000 0.208 1051 L C 2.486 179.497 176.870 0.235 0.000 1.077 1051 L CA 2.698 57.804 54.840 0.443 0.000 0.747 1051 L CB -1.515 40.784 42.059 0.400 0.000 0.896 1051 L HN 0.199 nan 8.230 nan 0.000 0.432 1052 H N -0.449 118.706 119.070 0.140 0.000 2.352 1052 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 1052 H C 2.187 177.531 175.328 0.028 0.000 1.097 1052 H CA 2.226 58.325 56.048 0.084 0.000 1.311 1052 H CB 0.153 29.961 29.762 0.076 0.000 1.377 1052 H HN 0.313 nan 8.280 nan 0.000 0.504 1053 K N -0.430 119.995 120.400 0.041 0.000 2.062 1053 K HA 0.008 4.328 4.320 0.000 0.000 0.205 1053 K C 2.400 178.877 176.600 -0.205 0.000 1.051 1053 K CA 0.768 57.000 56.287 -0.093 0.000 0.941 1053 K CB -0.066 32.376 32.500 -0.097 0.000 0.719 1053 K HN 0.329 nan 8.250 nan 0.000 0.440 1054 A N 2.054 124.686 122.820 -0.314 0.000 2.024 1054 A HA -0.180 4.140 4.320 0.000 0.000 0.220 1054 A C 1.660 179.172 177.584 -0.120 0.000 1.164 1054 A CA 1.496 53.324 52.037 -0.349 0.000 0.643 1054 A CB -0.451 18.249 19.000 -0.501 0.000 0.806 1054 A HN 0.244 nan 8.150 nan 0.000 0.451 1055 N N -0.482 118.233 118.700 0.025 0.000 2.520 1055 N HA -0.094 4.646 4.740 0.000 0.000 0.185 1055 N C 1.607 177.081 175.510 -0.060 0.000 1.068 1055 N CA 1.787 54.876 53.050 0.066 0.000 0.911 1055 N CB -0.155 38.376 38.487 0.073 0.000 0.961 1055 N HN 0.783 nan 8.380 nan 0.000 0.446 1056 T N -3.140 111.341 114.554 -0.122 0.000 2.964 1056 T HA 0.139 4.489 4.350 0.000 0.000 0.249 1056 T C 0.351 174.978 174.700 -0.122 0.000 1.000 1056 T CA -0.247 61.786 62.100 -0.112 0.000 0.992 1056 T CB 0.612 69.416 68.868 -0.107 0.000 1.087 1056 T HN 0.334 nan 8.240 nan 0.000 0.489 1057 E N 0.649 120.755 120.200 -0.157 0.000 2.375 1057 E HA 0.531 4.881 4.350 0.000 0.000 0.280 1057 E C -1.447 175.025 176.600 -0.215 0.000 0.972 1057 E CA -0.981 55.323 56.400 -0.160 0.000 0.782 1057 E CB 1.120 30.751 29.700 -0.114 0.000 1.229 1057 E HN -0.053 nan 8.360 nan 0.000 0.439 1058 S N 2.028 117.606 115.700 -0.203 0.000 2.573 1058 S HA 0.003 4.473 4.470 0.000 0.000 0.297 1058 S C -0.363 174.126 174.600 -0.184 0.000 1.280 1058 S CA -0.052 58.025 58.200 -0.204 0.000 1.061 1058 S CB 0.174 63.294 63.200 -0.134 0.000 0.812 1058 S HN 0.356 nan 8.310 nan 0.000 0.500 1059 Q N 1.599 121.267 119.800 -0.219 0.000 2.345 1059 Q HA 0.428 4.768 4.340 0.000 0.000 0.268 1059 Q C -0.133 175.952 176.000 0.141 0.000 1.054 1059 Q CA -0.620 55.079 55.803 -0.173 0.000 0.835 1059 Q CB 1.939 30.257 28.738 -0.700 0.000 1.339 1059 Q HN 0.782 nan 8.270 nan 0.000 0.447 1060 S N 1.063 116.879 115.700 0.193 0.000 2.601 1060 S HA 0.656 5.126 4.470 0.000 0.000 0.271 1060 S C -0.064 174.813 174.600 0.462 0.000 1.305 1060 S CA -0.726 57.625 58.200 0.253 0.000 1.022 1060 S CB 0.737 64.013 63.200 0.126 0.000 0.940 1060 S HN 0.589 nan 8.310 nan 0.000 0.525 1061 L N 2.421 123.842 121.223 0.330 0.000 2.529 1061 L HA 0.517 4.857 4.340 0.000 0.000 0.258 1061 L C -1.518 175.477 176.870 0.208 0.000 1.032 1061 L CA -0.524 54.433 54.840 0.195 0.000 0.899 1061 L CB 0.604 42.574 42.059 -0.148 0.000 1.174 1061 L HN 0.765 nan 8.230 nan 0.000 0.458 1062 I N 4.298 124.988 120.570 0.199 0.000 2.395 1062 I HA 0.316 4.486 4.170 0.000 0.000 0.289 1062 I C -0.410 175.865 176.117 0.263 0.000 1.023 1062 I CA -0.098 61.330 61.300 0.214 0.000 1.350 1062 I CB 1.156 39.238 38.000 0.137 0.000 1.409 1062 I HN 0.411 nan 8.210 nan 0.000 0.507 1063 L N 6.473 127.929 121.223 0.388 0.000 2.362 1063 L HA 0.386 4.726 4.340 0.000 0.000 0.271 1063 L C -0.119 176.923 176.870 0.286 0.000 1.002 1063 L CA -0.792 54.237 54.840 0.315 0.000 0.818 1063 L CB 1.707 43.933 42.059 0.278 0.000 1.298 1063 L HN 0.759 nan 8.230 nan 0.000 0.420 1064 Q N 0.000 119.905 119.800 0.175 0.000 2.315 1064 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1064 Q CA 0.000 55.885 55.803 0.137 0.000 1.022 1064 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 1064 Q HN 0.000 nan 8.270 nan 0.000 0.481