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 3ps4_1_B DATA FIRST_RESID 965 DATA SEQUENCE RSPITIQRSG KKYGFTLRAI RVYMGDTDVY SVHHIVWHVE EGGPAQEAGL DATA SEQUENCE CAGDLITHVN GEPVHGMVHP EVVELILKSG NKVAVTTTPF ENTQSLV 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 965 R HA 0.000 nan 4.340 nan 0.000 0.208 965 R C 0.000 176.277 176.300 -0.038 0.000 0.893 965 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 965 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 966 S N 2.850 118.531 115.700 -0.032 0.000 2.562 966 S HA 0.308 4.773 4.470 -0.008 0.000 0.281 966 S C -1.850 172.727 174.600 -0.038 0.000 1.333 966 S CA -0.948 57.230 58.200 -0.037 0.000 1.052 966 S CB 0.776 63.958 63.200 -0.029 0.000 0.884 966 S HN 0.025 nan 8.310 nan 0.000 0.506 967 P HA 0.316 nan 4.420 nan 0.000 0.272 967 P C -0.660 176.617 177.300 -0.040 0.000 1.230 967 P CA -0.523 62.551 63.100 -0.042 0.000 0.788 967 P CB 0.377 32.050 31.700 -0.045 0.000 0.949 968 I N 1.260 121.800 120.570 -0.050 0.000 2.325 968 I HA 0.124 4.290 4.170 -0.008 0.000 0.291 968 I C 0.556 176.635 176.117 -0.064 0.000 1.019 968 I CA -0.016 61.249 61.300 -0.058 0.000 1.302 968 I CB 0.691 38.643 38.000 -0.080 0.000 1.401 968 I HN 0.187 nan 8.210 nan 0.000 0.485 969 T N 7.607 122.135 114.554 -0.042 0.000 2.767 969 T HA 0.570 4.915 4.350 -0.008 0.000 0.288 969 T C -0.039 174.649 174.700 -0.020 0.000 0.963 969 T CA -0.254 61.827 62.100 -0.032 0.000 1.019 969 T CB 0.559 69.421 68.868 -0.010 0.000 0.923 969 T HN 0.264 nan 8.240 nan 0.000 0.468 970 I N 3.011 123.563 120.570 -0.031 0.000 2.474 970 I HA 0.416 4.581 4.170 -0.008 0.000 0.294 970 I C 0.026 176.254 176.117 0.185 0.000 1.005 970 I CA -0.893 60.430 61.300 0.039 0.000 1.113 970 I CB 1.832 39.807 38.000 -0.042 0.000 1.289 970 I HN 0.376 nan 8.210 nan 0.000 0.436 971 Q N 5.753 125.694 119.800 0.236 0.000 2.340 971 Q HA 0.523 4.858 4.340 -0.008 0.000 0.268 971 Q C -1.042 175.084 176.000 0.211 0.000 1.031 971 Q CA -0.941 55.006 55.803 0.240 0.000 0.804 971 Q CB 3.127 31.938 28.738 0.122 0.000 1.286 971 Q HN 0.618 nan 8.270 nan 0.000 0.448 972 R N 0.148 120.717 120.500 0.115 0.000 2.637 972 R HA 0.594 4.929 4.340 -0.008 0.000 0.291 972 R C -0.276 175.990 176.300 -0.057 0.000 0.963 972 R CA -0.636 55.428 56.100 -0.060 0.000 0.901 972 R CB 1.371 31.425 30.300 -0.409 0.000 1.160 972 R HN 0.376 nan 8.270 nan 0.000 0.457 973 S N 0.747 116.422 115.700 -0.042 0.000 2.497 973 S HA 0.192 4.657 4.470 -0.008 0.000 0.218 973 S C 0.695 175.267 174.600 -0.048 0.000 1.023 973 S CA 0.325 58.506 58.200 -0.031 0.000 0.913 973 S CB 0.577 63.771 63.200 -0.010 0.000 0.800 973 S HN 0.784 nan 8.310 nan 0.000 0.505 974 G N 0.640 109.399 108.800 -0.068 0.000 2.795 974 G HA2 0.509 4.464 3.960 -0.008 0.000 0.267 974 G HA3 0.509 4.464 3.960 -0.008 0.000 0.267 974 G C 0.845 175.677 174.900 -0.115 0.000 1.362 974 G CA 0.200 45.258 45.100 -0.071 0.000 1.048 974 G HN 0.229 nan 8.290 nan 0.000 0.547 975 K N -0.959 119.382 120.400 -0.098 0.000 2.148 975 K HA 0.119 4.435 4.320 -0.008 0.000 0.204 975 K C 1.167 177.662 176.600 -0.175 0.000 1.050 975 K CA 1.395 57.614 56.287 -0.114 0.000 0.942 975 K CB -0.400 32.057 32.500 -0.071 0.000 0.724 975 K HN 0.492 nan 8.250 nan 0.000 0.446 976 K N -1.823 118.474 120.400 -0.172 0.000 2.395 976 K HA 0.495 4.810 4.320 -0.008 0.000 0.247 976 K C -0.190 176.287 176.600 -0.205 0.000 0.973 976 K CA -0.843 55.330 56.287 -0.190 0.000 0.828 976 K CB 1.542 33.995 32.500 -0.077 0.000 1.272 976 K HN 0.075 nan 8.250 nan 0.000 0.439 977 Y N 0.305 120.618 120.300 0.021 0.000 2.516 977 Y HA 0.044 4.589 4.550 -0.007 0.000 0.291 977 Y C 1.414 177.421 175.900 0.177 0.000 1.131 977 Y CA 1.160 59.337 58.100 0.128 0.000 1.281 977 Y CB 0.201 38.816 38.460 0.259 0.000 1.013 977 Y HN 1.018 nan 8.280 nan 0.000 0.554 978 G N 0.423 109.352 108.800 0.215 0.000 2.212 978 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.255 978 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.255 978 G C -0.259 174.824 174.900 0.304 0.000 1.062 978 G CA 0.220 45.442 45.100 0.203 0.000 0.815 978 G HN 0.450 nan 8.290 nan 0.000 0.497 979 F N -1.568 118.473 119.950 0.152 0.000 2.626 979 F HA 0.856 5.380 4.527 -0.006 0.000 0.311 979 F C -0.323 175.591 175.800 0.190 0.000 1.088 979 F CA -1.158 56.928 58.000 0.142 0.000 0.949 979 F CB 1.268 40.328 39.000 0.101 0.000 1.322 979 F HN 0.063 nan 8.300 nan 0.000 0.461 980 T N 3.700 118.460 114.554 0.344 0.000 2.797 980 T HA 0.543 4.888 4.350 -0.008 0.000 0.279 980 T C -0.708 174.218 174.700 0.376 0.000 0.991 980 T CA -0.494 61.767 62.100 0.269 0.000 0.979 980 T CB 1.373 70.451 68.868 0.349 0.000 0.943 980 T HN 0.600 nan 8.240 nan 0.000 0.444 981 L N 3.548 124.939 121.223 0.281 0.000 2.317 981 L HA 0.624 4.959 4.340 -0.008 0.000 0.281 981 L C 0.291 177.341 176.870 0.300 0.000 1.024 981 L CA -0.744 54.312 54.840 0.361 0.000 0.810 981 L CB 1.259 43.513 42.059 0.325 0.000 1.240 981 L HN 0.424 nan 8.230 nan 0.000 0.427 982 R N 1.862 122.473 120.500 0.186 0.000 2.854 982 R HA 0.773 5.109 4.340 -0.008 0.000 0.271 982 R C -1.113 175.194 176.300 0.012 0.000 0.994 982 R CA -0.878 55.160 56.100 -0.102 0.000 0.945 982 R CB 2.242 32.274 30.300 -0.447 0.000 1.194 982 R HN 0.641 nan 8.270 nan 0.000 0.476 983 A N 2.419 125.171 122.820 -0.114 0.000 2.317 983 A HA 0.680 4.995 4.320 -0.008 0.000 0.327 983 A C -0.282 177.223 177.584 -0.132 0.000 1.178 983 A CA -0.744 51.257 52.037 -0.060 0.000 0.817 983 A CB 0.518 19.512 19.000 -0.010 0.000 1.189 983 A HN 0.711 nan 8.150 nan 0.000 0.489 984 I N -0.896 119.617 120.570 -0.094 0.000 2.608 984 I HA 0.673 4.838 4.170 -0.008 0.000 0.295 984 I C -0.295 175.806 176.117 -0.027 0.000 1.049 984 I CA -0.904 60.358 61.300 -0.063 0.000 1.063 984 I CB 2.042 40.032 38.000 -0.016 0.000 1.248 984 I HN 0.540 nan 8.210 nan 0.000 0.424 985 R N 4.287 124.753 120.500 -0.057 0.000 2.265 985 R HA 0.619 4.955 4.340 -0.008 0.000 0.319 985 R C -1.181 175.130 176.300 0.018 0.000 1.006 985 R CA -0.838 55.198 56.100 -0.107 0.000 0.880 985 R CB 2.103 32.143 30.300 -0.433 0.000 1.077 985 R HN 0.531 nan 8.270 nan 0.000 0.454 986 V N 5.356 125.323 119.914 0.087 0.000 2.313 986 V HA 0.210 4.325 4.120 -0.008 0.000 0.278 986 V C -0.583 175.566 176.094 0.092 0.000 1.017 986 V CA -0.741 61.635 62.300 0.127 0.000 0.823 986 V CB 0.308 32.211 31.823 0.134 0.000 1.010 986 V HN 0.611 nan 8.190 nan 0.000 0.443 987 Y N 3.939 124.312 120.300 0.120 0.000 2.336 987 Y HA 0.393 4.938 4.550 -0.008 0.000 0.331 987 Y C 0.827 176.782 175.900 0.093 0.000 1.211 987 Y CA -0.282 57.898 58.100 0.133 0.000 1.346 987 Y CB 1.013 39.525 38.460 0.086 0.000 1.271 987 Y HN 0.450 nan 8.280 nan 0.000 0.538 988 M N 3.449 123.179 119.600 0.217 0.000 2.069 988 M HA 0.250 4.725 4.480 -0.008 0.000 0.349 988 M C 0.866 177.242 176.300 0.127 0.000 1.194 988 M CA 0.163 55.542 55.300 0.132 0.000 1.081 988 M CB 0.268 32.918 32.600 0.084 0.000 1.500 988 M HN 1.062 nan 8.290 nan 0.000 0.438 989 G N 2.385 111.245 108.800 0.101 0.000 2.596 989 G HA2 -0.395 3.560 3.960 -0.008 0.000 0.304 989 G HA3 -0.395 3.560 3.960 -0.008 0.000 0.304 989 G C 0.221 175.165 174.900 0.073 0.000 1.189 989 G CA 0.474 45.618 45.100 0.073 0.000 0.986 989 G HN 0.760 nan 8.290 nan 0.000 0.548 990 D N 0.413 120.846 120.400 0.055 0.000 2.424 990 D HA 0.562 5.197 4.640 -0.008 0.000 0.220 990 D C 1.334 177.663 176.300 0.048 0.000 1.150 990 D CA 1.737 55.759 54.000 0.035 0.000 0.831 990 D CB -0.210 40.601 40.800 0.019 0.000 0.981 990 D HN 1.204 nan 8.370 nan 0.000 0.500 991 T N -5.610 109.000 114.554 0.093 0.000 2.862 991 T HA 0.468 4.813 4.350 -0.008 0.000 0.276 991 T C 0.951 175.776 174.700 0.208 0.000 0.974 991 T CA 0.627 62.796 62.100 0.116 0.000 0.966 991 T CB 1.259 70.191 68.868 0.107 0.000 1.072 991 T HN 0.102 nan 8.240 nan 0.000 0.538 992 D N -0.269 120.262 120.400 0.218 0.000 2.328 992 D HA 0.426 5.062 4.640 -0.008 0.000 0.221 992 D C 0.618 177.167 176.300 0.415 0.000 1.072 992 D CA -0.279 53.936 54.000 0.359 0.000 0.850 992 D CB -0.179 40.755 40.800 0.222 0.000 0.922 992 D HN 0.545 nan 8.370 nan 0.000 0.516 993 V N 1.324 121.393 119.914 0.259 0.000 2.530 993 V HA 0.539 4.655 4.120 -0.008 0.000 0.282 993 V C -0.212 175.895 176.094 0.023 0.000 1.048 993 V CA -0.493 61.850 62.300 0.071 0.000 0.997 993 V CB -0.194 31.645 31.823 0.026 0.000 0.987 993 V HN 0.575 nan 8.190 nan 0.000 0.477 994 Y N 2.066 122.210 120.300 -0.261 0.000 2.615 994 Y HA 0.835 5.380 4.550 -0.009 0.000 0.341 994 Y C -0.300 175.458 175.900 -0.238 0.000 1.089 994 Y CA -1.231 56.613 58.100 -0.428 0.000 1.049 994 Y CB 1.591 39.387 38.460 -1.107 0.000 1.296 994 Y HN 0.525 nan 8.280 nan 0.000 0.470 995 S N 0.736 116.427 115.700 -0.014 0.000 2.503 995 S HA 0.772 5.237 4.470 -0.008 0.000 0.301 995 S C -1.251 173.341 174.600 -0.014 0.000 1.087 995 S CA -0.816 57.343 58.200 -0.069 0.000 1.042 995 S CB 1.625 64.813 63.200 -0.019 0.000 1.043 995 S HN 0.716 nan 8.310 nan 0.000 0.489 996 V N 3.144 122.947 119.914 -0.184 0.000 2.465 996 V HA 0.417 4.532 4.120 -0.008 0.000 0.279 996 V C -0.576 175.145 176.094 -0.621 0.000 1.045 996 V CA -0.329 61.833 62.300 -0.230 0.000 0.938 996 V CB 0.315 32.051 31.823 -0.146 0.000 0.986 996 V HN 0.948 nan 8.190 nan 0.000 0.467 997 H N 2.579 121.490 119.070 -0.265 0.000 2.622 997 H HA 0.581 5.132 4.556 -0.008 0.000 0.363 997 H C -0.601 174.499 175.328 -0.380 0.000 1.151 997 H CA -0.664 55.237 56.048 -0.246 0.000 1.184 997 H CB 1.401 31.127 29.762 -0.060 0.000 1.643 997 H HN 0.642 nan 8.280 nan 0.000 0.531 998 H N 2.445 121.619 119.070 0.173 0.000 2.581 998 H HA 0.286 4.837 4.556 -0.009 0.000 0.308 998 H C -0.436 174.998 175.328 0.176 0.000 1.040 998 H CA -0.326 55.816 56.048 0.157 0.000 1.231 998 H CB 1.379 31.218 29.762 0.128 0.000 1.396 998 H HN 0.462 nan 8.280 nan 0.000 0.467 999 I N 3.114 123.837 120.570 0.254 0.000 2.460 999 I HA 0.162 4.327 4.170 -0.008 0.000 0.298 999 I C -0.272 176.027 176.117 0.304 0.000 0.989 999 I CA -0.970 60.476 61.300 0.244 0.000 1.173 999 I CB 1.362 39.494 38.000 0.220 0.000 1.338 999 I HN 0.188 nan 8.210 nan 0.000 0.456 1000 V N 8.446 128.520 119.914 0.267 0.000 2.397 1000 V HA -0.045 4.070 4.120 -0.008 0.000 0.262 1000 V C 0.676 176.974 176.094 0.340 0.000 1.047 1000 V CA 0.260 62.738 62.300 0.297 0.000 1.003 1000 V CB 0.540 32.443 31.823 0.134 0.000 1.037 1000 V HN 0.872 nan 8.190 nan 0.000 0.480 1001 W N 4.794 126.186 121.300 0.154 0.000 2.640 1001 W HA 0.103 4.758 4.660 -0.008 0.000 0.268 1001 W C 0.654 177.272 176.519 0.165 0.000 1.263 1001 W CA 0.570 57.982 57.345 0.112 0.000 1.344 1001 W CB 0.470 29.994 29.460 0.108 0.000 1.093 1001 W HN 0.739 nan 8.180 nan 0.000 0.603 1002 H N -0.628 118.545 119.070 0.172 0.000 3.085 1002 H HA 0.319 4.870 4.556 -0.007 0.000 0.356 1002 H C -1.572 173.843 175.328 0.146 0.000 1.178 1002 H CA -0.585 55.496 56.048 0.054 0.000 1.214 1002 H CB 1.488 31.283 29.762 0.054 0.000 1.881 1002 H HN -0.202 nan 8.280 nan 0.000 0.538 1003 V N 1.665 121.293 119.914 -0.477 0.000 2.487 1003 V HA 0.525 4.640 4.120 -0.008 0.000 0.298 1003 V C -0.162 175.609 176.094 -0.539 0.000 1.028 1003 V CA -0.877 61.256 62.300 -0.279 0.000 0.860 1003 V CB 1.615 33.379 31.823 -0.099 0.000 0.991 1003 V HN 0.856 nan 8.190 nan 0.000 0.427 1004 E N 1.864 121.935 120.200 -0.214 0.000 2.290 1004 E HA 0.214 4.559 4.350 -0.008 0.000 0.277 1004 E C -0.011 176.570 176.600 -0.033 0.000 1.035 1004 E CA -0.051 56.311 56.400 -0.063 0.000 0.873 1004 E CB 1.176 30.943 29.700 0.111 0.000 1.029 1004 E HN 0.834 nan 8.360 nan 0.000 0.419 1005 E N 2.109 122.298 120.200 -0.019 0.000 2.480 1005 E HA 0.099 4.444 4.350 -0.008 0.000 0.258 1005 E C 0.988 177.600 176.600 0.020 0.000 0.984 1005 E CA 0.723 57.123 56.400 -0.000 0.000 0.930 1005 E CB 0.251 29.959 29.700 0.014 0.000 0.936 1005 E HN 0.838 nan 8.360 nan 0.000 0.466 1006 G N 2.712 111.522 108.800 0.018 0.000 2.162 1006 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.260 1006 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.260 1006 G C 0.635 175.556 174.900 0.035 0.000 0.976 1006 G CA 0.398 45.513 45.100 0.025 0.000 0.655 1006 G HN 1.186 nan 8.290 nan 0.000 0.533 1007 G N -0.425 108.401 108.800 0.045 0.000 2.522 1007 G HA2 0.639 4.594 3.960 -0.008 0.000 0.304 1007 G HA3 0.639 4.594 3.960 -0.008 0.000 0.304 1007 G C -0.606 174.343 174.900 0.081 0.000 1.210 1007 G CA -0.419 44.721 45.100 0.067 0.000 0.960 1007 G HN 0.051 nan 8.290 nan 0.000 0.497 1008 P HA -0.103 nan 4.420 nan 0.000 0.215 1008 P C 2.077 179.463 177.300 0.143 0.000 1.153 1008 P CA 2.074 65.256 63.100 0.137 0.000 0.853 1008 P CB 0.166 31.985 31.700 0.198 0.000 0.788 1009 A N -0.297 122.635 122.820 0.187 0.000 1.902 1009 A HA -0.259 4.056 4.320 -0.008 0.000 0.217 1009 A C 2.417 180.017 177.584 0.027 0.000 1.181 1009 A CA 1.603 53.706 52.037 0.109 0.000 0.623 1009 A CB -1.427 17.684 19.000 0.185 0.000 0.818 1009 A HN 0.166 nan 8.150 nan 0.000 0.443 1010 Q N -0.552 119.270 119.800 0.036 0.000 2.050 1010 Q HA -0.247 4.088 4.340 -0.008 0.000 0.202 1010 Q C 2.107 178.112 176.000 0.008 0.000 0.980 1010 Q CA 1.935 57.741 55.803 0.005 0.000 0.840 1010 Q CB -0.178 28.561 28.738 0.002 0.000 0.898 1010 Q HN 0.821 nan 8.270 nan 0.000 0.424 1011 E N -0.595 119.619 120.200 0.024 0.000 2.110 1011 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 1011 E C 1.577 178.186 176.600 0.014 0.000 0.988 1011 E CA 0.934 57.347 56.400 0.021 0.000 0.804 1011 E CB -0.062 29.657 29.700 0.032 0.000 0.745 1011 E HN 0.427 nan 8.360 nan 0.000 0.458 1012 A N -0.175 122.654 122.820 0.014 0.000 2.167 1012 A HA 0.148 4.463 4.320 -0.008 0.000 0.214 1012 A C 1.747 179.319 177.584 -0.021 0.000 1.151 1012 A CA 1.155 53.191 52.037 -0.001 0.000 0.735 1012 A CB -0.258 18.740 19.000 -0.005 0.000 0.802 1012 A HN 0.492 nan 8.150 nan 0.000 0.467 1013 G N -2.154 106.632 108.800 -0.023 0.000 2.148 1013 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.203 1013 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.203 1013 G C -0.028 174.846 174.900 -0.044 0.000 0.993 1013 G CA 0.064 45.148 45.100 -0.027 0.000 0.661 1013 G HN 0.636 nan 8.290 nan 0.000 0.518 1014 L N 1.230 122.408 121.223 -0.074 0.000 2.397 1014 L HA 0.680 5.015 4.340 -0.008 0.000 0.271 1014 L C 0.503 177.331 176.870 -0.069 0.000 1.148 1014 L CA -0.086 54.684 54.840 -0.115 0.000 0.825 1014 L CB 0.846 42.758 42.059 -0.246 0.000 1.117 1014 L HN 0.287 nan 8.230 nan 0.000 0.456 1015 C N 3.563 122.839 119.300 -0.039 0.000 2.634 1015 C HA 0.766 5.221 4.460 -0.008 0.000 0.313 1015 C C 0.325 175.313 174.990 -0.004 0.000 1.198 1015 C CA -1.323 57.696 59.018 0.002 0.000 1.605 1015 C CB 1.140 28.923 27.740 0.073 0.000 2.196 1015 C HN 0.985 nan 8.230 nan 0.000 0.486 1016 A N 1.571 124.366 122.820 -0.041 0.000 2.524 1016 A HA 0.492 4.807 4.320 -0.008 0.000 0.250 1016 A C 1.306 178.777 177.584 -0.188 0.000 1.078 1016 A CA 0.993 52.976 52.037 -0.089 0.000 0.761 1016 A CB -0.673 18.232 19.000 -0.160 0.000 1.012 1016 A HN 2.291 nan 8.150 nan 0.000 0.500 1017 G N 2.203 110.913 108.800 -0.150 0.000 2.253 1017 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.209 1017 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.209 1017 G C -0.057 174.866 174.900 0.038 0.000 0.997 1017 G CA 0.115 45.049 45.100 -0.276 0.000 0.640 1017 G HN 0.763 nan 8.290 nan 0.000 0.496 1018 D N 0.739 121.199 120.400 0.100 0.000 2.423 1018 D HA 0.465 5.100 4.640 -0.008 0.000 0.238 1018 D C 0.747 177.121 176.300 0.123 0.000 1.142 1018 D CA 0.366 54.440 54.000 0.124 0.000 0.884 1018 D CB 0.910 41.745 40.800 0.059 0.000 1.199 1018 D HN 0.319 nan 8.370 nan 0.000 0.438 1019 L N 2.583 123.885 121.223 0.131 0.000 2.296 1019 L HA 0.408 4.743 4.340 -0.008 0.000 0.286 1019 L C 0.220 177.179 176.870 0.148 0.000 1.023 1019 L CA -0.722 54.211 54.840 0.155 0.000 0.812 1019 L CB 1.212 43.363 42.059 0.154 0.000 1.223 1019 L HN 0.168 nan 8.230 nan 0.000 0.421 1020 I N 2.483 123.158 120.570 0.174 0.000 2.352 1020 I HA 0.076 4.241 4.170 -0.008 0.000 0.290 1020 I C 1.269 177.486 176.117 0.166 0.000 1.036 1020 I CA 0.091 61.477 61.300 0.144 0.000 1.336 1020 I CB 1.584 39.660 38.000 0.127 0.000 1.407 1020 I HN 0.746 nan 8.210 nan 0.000 0.497 1021 T N 0.990 115.637 114.554 0.155 0.000 3.023 1021 T HA 0.191 4.536 4.350 -0.008 0.000 0.249 1021 T C 0.356 174.988 174.700 -0.114 0.000 1.050 1021 T CA 0.268 62.426 62.100 0.098 0.000 1.088 1021 T CB 0.064 69.049 68.868 0.194 0.000 0.946 1021 T HN 0.556 nan 8.240 nan 0.000 0.480 1022 H N -0.606 118.496 119.070 0.053 0.000 2.930 1022 H HA 0.712 5.264 4.556 -0.008 0.000 0.371 1022 H C -1.580 173.748 175.328 0.001 0.000 1.169 1022 H CA -0.790 55.274 56.048 0.028 0.000 1.157 1022 H CB 2.283 32.060 29.762 0.025 0.000 1.789 1022 H HN 0.026 nan 8.280 nan 0.000 0.547 1023 V N 3.022 122.999 119.914 0.105 0.000 2.376 1023 V HA 0.202 4.317 4.120 -0.008 0.000 0.287 1023 V C -0.194 175.927 176.094 0.045 0.000 1.015 1023 V CA -0.995 61.331 62.300 0.043 0.000 0.834 1023 V CB 1.063 32.886 31.823 0.000 0.000 1.001 1023 V HN 0.949 nan 8.190 nan 0.000 0.428 1024 N N 4.187 122.906 118.700 0.031 0.000 2.727 1024 N HA -0.219 4.516 4.740 -0.008 0.000 0.249 1024 N C 1.242 176.775 175.510 0.037 0.000 1.048 1024 N CA 1.510 54.573 53.050 0.022 0.000 0.714 1024 N CB -1.045 37.451 38.487 0.016 0.000 0.959 1024 N HN 1.516 nan 8.380 nan 0.000 0.544 1025 G N -0.659 108.175 108.800 0.056 0.000 2.184 1025 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.264 1025 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.264 1025 G C -0.144 174.869 174.900 0.188 0.000 0.975 1025 G CA 0.674 45.813 45.100 0.064 0.000 0.642 1025 G HN 0.641 nan 8.290 nan 0.000 0.536 1026 E N 2.089 122.383 120.200 0.157 0.000 2.194 1026 E HA 0.416 4.761 4.350 -0.008 0.000 0.284 1026 E C -2.086 174.557 176.600 0.071 0.000 1.035 1026 E CA -2.234 54.231 56.400 0.109 0.000 0.836 1026 E CB 1.297 31.017 29.700 0.033 0.000 1.070 1026 E HN 0.211 nan 8.360 nan 0.000 0.401 1027 P HA -0.057 nan 4.420 nan 0.000 0.271 1027 P C 0.469 177.654 177.300 -0.192 0.000 1.216 1027 P CA 0.073 63.007 63.100 -0.277 0.000 0.776 1027 P CB 1.122 32.766 31.700 -0.093 0.000 0.881 1028 V N 0.139 119.947 119.914 -0.177 0.000 3.578 1028 V HA 0.045 4.161 4.120 -0.008 0.000 0.290 1028 V C 1.929 177.989 176.094 -0.057 0.000 1.376 1028 V CA 0.763 62.984 62.300 -0.132 0.000 1.083 1028 V CB -1.968 29.767 31.823 -0.146 0.000 0.911 1028 V HN 0.589 nan 8.190 nan 0.000 0.433 1029 H N 1.104 120.134 119.070 -0.066 0.000 2.457 1029 H HA 0.119 4.670 4.556 -0.008 0.000 0.297 1029 H C 1.815 177.104 175.328 -0.066 0.000 1.092 1029 H CA 1.856 57.860 56.048 -0.073 0.000 1.309 1029 H CB -0.521 29.184 29.762 -0.094 0.000 1.382 1029 H HN 0.458 nan 8.280 nan 0.000 0.535 1030 G N -0.199 108.299 108.800 -0.503 0.000 3.434 1030 G HA2 0.291 4.246 3.960 -0.008 0.000 0.258 1030 G HA3 0.291 4.246 3.960 -0.008 0.000 0.258 1030 G C -0.074 174.736 174.900 -0.150 0.000 1.128 1030 G CA -0.473 44.455 45.100 -0.286 0.000 0.792 1030 G HN 0.250 nan 8.290 nan 0.000 0.539 1031 M N 1.072 120.630 119.600 -0.070 0.000 2.508 1031 M HA 0.434 4.909 4.480 -0.008 0.000 0.327 1031 M C 0.186 176.556 176.300 0.117 0.000 1.160 1031 M CA -0.975 54.313 55.300 -0.020 0.000 0.980 1031 M CB 2.627 35.169 32.600 -0.097 0.000 1.693 1031 M HN -0.052 nan 8.290 nan 0.000 0.452 1032 V N -1.373 118.590 119.914 0.082 0.000 3.036 1032 V HA 0.223 4.338 4.120 -0.008 0.000 0.308 1032 V C 1.058 177.267 176.094 0.191 0.000 1.070 1032 V CA -0.247 62.149 62.300 0.160 0.000 1.056 1032 V CB 0.883 32.763 31.823 0.095 0.000 1.084 1032 V HN 0.999 nan 8.190 nan 0.000 0.471 1033 H N 3.056 122.235 119.070 0.183 0.000 2.289 1033 H HA -0.078 4.473 4.556 -0.008 0.000 0.294 1033 H C -0.709 174.633 175.328 0.024 0.000 1.095 1033 H CA 3.430 59.556 56.048 0.130 0.000 1.256 1033 H CB -1.089 28.730 29.762 0.095 0.000 1.359 1033 H HN 0.659 nan 8.280 nan 0.000 0.487 1034 P HA -0.102 nan 4.420 nan 0.000 0.220 1034 P C 0.904 178.127 177.300 -0.128 0.000 1.148 1034 P CA 1.620 64.652 63.100 -0.114 0.000 0.803 1034 P CB 0.096 31.798 31.700 0.002 0.000 0.782 1035 E N -0.251 119.890 120.200 -0.099 0.000 2.107 1035 E HA -0.072 4.274 4.350 -0.008 0.000 0.191 1035 E C 2.096 178.607 176.600 -0.149 0.000 0.982 1035 E CA 0.802 57.142 56.400 -0.100 0.000 0.809 1035 E CB -0.385 29.269 29.700 -0.076 0.000 0.756 1035 E HN 0.035 nan 8.360 nan 0.000 0.459 1036 V N 0.770 120.546 119.914 -0.230 0.000 2.358 1036 V HA -0.208 3.907 4.120 -0.008 0.000 0.246 1036 V C 2.288 178.258 176.094 -0.206 0.000 1.047 1036 V CA 1.145 63.281 62.300 -0.274 0.000 1.035 1036 V CB -0.281 31.245 31.823 -0.496 0.000 0.658 1036 V HN 0.133 nan 8.190 nan 0.000 0.452 1037 V N -0.012 119.743 119.914 -0.265 0.000 2.332 1037 V HA -0.277 3.838 4.120 -0.008 0.000 0.248 1037 V C 2.731 178.755 176.094 -0.116 0.000 1.055 1037 V CA 2.354 64.526 62.300 -0.213 0.000 1.038 1037 V CB -0.627 31.020 31.823 -0.294 0.000 0.651 1037 V HN 0.672 nan 8.190 nan 0.000 0.450 1038 E N -0.218 119.919 120.200 -0.105 0.000 2.077 1038 E HA -0.182 4.163 4.350 -0.008 0.000 0.193 1038 E C 2.166 178.740 176.600 -0.042 0.000 0.989 1038 E CA 1.468 57.831 56.400 -0.061 0.000 0.800 1038 E CB -0.384 29.282 29.700 -0.057 0.000 0.746 1038 E HN 0.687 nan 8.360 nan 0.000 0.452 1039 L N -0.356 120.834 121.223 -0.055 0.000 2.042 1039 L HA -0.129 4.206 4.340 -0.008 0.000 0.210 1039 L C 2.772 179.639 176.870 -0.004 0.000 1.076 1039 L CA 1.772 56.592 54.840 -0.033 0.000 0.749 1039 L CB -0.484 41.545 42.059 -0.051 0.000 0.893 1039 L HN 0.322 nan 8.230 nan 0.000 0.432 1040 I N -0.698 119.872 120.570 -0.002 0.000 2.252 1040 I HA -0.305 3.860 4.170 -0.008 0.000 0.245 1040 I C 2.486 178.666 176.117 0.105 0.000 1.102 1040 I CA 0.840 62.172 61.300 0.052 0.000 1.385 1040 I CB -0.253 37.778 38.000 0.051 0.000 1.064 1040 I HN 0.268 nan 8.210 nan 0.000 0.414 1041 L N 1.051 122.304 121.223 0.050 0.000 2.017 1041 L HA -0.214 4.122 4.340 -0.008 0.000 0.208 1041 L C 2.530 179.427 176.870 0.045 0.000 1.073 1041 L CA 1.968 56.834 54.840 0.044 0.000 0.745 1041 L CB -0.557 41.502 42.059 0.001 0.000 0.894 1041 L HN 0.117 nan 8.230 nan 0.000 0.432 1042 K N -0.786 119.631 120.400 0.029 0.000 2.439 1042 K HA -0.033 4.283 4.320 -0.008 0.000 0.197 1042 K C 2.188 178.812 176.600 0.040 0.000 1.041 1042 K CA 0.835 57.136 56.287 0.024 0.000 0.970 1042 K CB -0.420 32.085 32.500 0.008 0.000 0.773 1042 K HN 0.485 nan 8.250 nan 0.000 0.479 1043 S N -0.759 114.980 115.700 0.066 0.000 2.481 1043 S HA 0.135 4.600 4.470 -0.008 0.000 0.231 1043 S C 1.246 175.908 174.600 0.104 0.000 0.996 1043 S CA 0.997 59.245 58.200 0.081 0.000 0.942 1043 S CB -0.467 62.788 63.200 0.092 0.000 0.768 1043 S HN 0.776 nan 8.310 nan 0.000 0.520 1044 G N 1.775 110.639 108.800 0.106 0.000 2.498 1044 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.245 1044 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.245 1044 G C 0.127 175.098 174.900 0.118 0.000 1.204 1044 G CA 0.192 45.340 45.100 0.081 0.000 0.933 1044 G HN 0.670 nan 8.290 nan 0.000 0.574 1045 N N 0.781 119.530 118.700 0.080 0.000 2.383 1045 N HA 0.161 4.896 4.740 -0.008 0.000 0.192 1045 N C 0.438 176.069 175.510 0.201 0.000 1.141 1045 N CA 1.416 54.504 53.050 0.063 0.000 0.851 1045 N CB 0.476 38.970 38.487 0.012 0.000 0.976 1045 N HN 0.829 nan 8.380 nan 0.000 0.465 1046 K N -0.155 120.395 120.400 0.250 0.000 2.501 1046 K HA 0.541 4.856 4.320 -0.008 0.000 0.252 1046 K C -2.114 174.583 176.600 0.162 0.000 0.934 1046 K CA -0.815 55.603 56.287 0.218 0.000 0.797 1046 K CB 2.456 35.022 32.500 0.111 0.000 1.270 1046 K HN -0.103 nan 8.250 nan 0.000 0.431 1047 V N 2.344 122.276 119.914 0.030 0.000 2.888 1047 V HA 0.765 4.880 4.120 -0.008 0.000 0.309 1047 V C -1.617 174.418 176.094 -0.099 0.000 1.114 1047 V CA -0.477 61.771 62.300 -0.087 0.000 0.940 1047 V CB 1.943 33.607 31.823 -0.264 0.000 1.021 1047 V HN 0.911 nan 8.190 nan 0.000 0.426 1048 A N 5.797 128.582 122.820 -0.058 0.000 2.258 1048 A HA 0.796 5.111 4.320 -0.008 0.000 0.316 1048 A C -0.605 176.950 177.584 -0.048 0.000 1.279 1048 A CA -0.255 51.752 52.037 -0.050 0.000 0.876 1048 A CB 1.175 20.160 19.000 -0.026 0.000 1.170 1048 A HN 1.756 nan 8.150 nan 0.000 0.520 1049 V N 0.947 120.820 119.914 -0.067 0.000 2.495 1049 V HA 0.775 4.890 4.120 -0.008 0.000 0.298 1049 V C -0.114 175.968 176.094 -0.021 0.000 1.031 1049 V CA -0.392 61.881 62.300 -0.045 0.000 0.871 1049 V CB 1.136 32.899 31.823 -0.099 0.000 0.988 1049 V HN 0.668 nan 8.190 nan 0.000 0.432 1050 T N 4.463 119.041 114.554 0.040 0.000 2.799 1050 T HA 0.661 5.006 4.350 -0.008 0.000 0.286 1050 T C 0.370 175.123 174.700 0.089 0.000 0.973 1050 T CA 0.031 62.164 62.100 0.054 0.000 1.035 1050 T CB 1.152 70.050 68.868 0.050 0.000 0.932 1050 T HN 1.181 nan 8.240 nan 0.000 0.469 1051 T N -0.660 113.927 114.554 0.055 0.000 2.926 1051 T HA 0.559 4.904 4.350 -0.008 0.000 0.289 1051 T C -0.282 174.462 174.700 0.074 0.000 1.054 1051 T CA -0.880 61.259 62.100 0.065 0.000 1.015 1051 T CB 1.490 70.374 68.868 0.026 0.000 1.167 1051 T HN 0.293 nan 8.240 nan 0.000 0.526 1052 T N 3.760 118.366 114.554 0.086 0.000 3.005 1052 T HA 0.442 4.787 4.350 -0.008 0.000 0.323 1052 T C -2.560 172.190 174.700 0.083 0.000 1.131 1052 T CA -0.892 61.256 62.100 0.080 0.000 0.977 1052 T CB 0.298 69.220 68.868 0.089 0.000 1.055 1052 T HN 0.456 nan 8.240 nan 0.000 0.562 1053 P HA 0.132 nan 4.420 nan 0.000 0.268 1053 P C -0.305 177.058 177.300 0.105 0.000 1.205 1053 P CA -0.569 62.573 63.100 0.069 0.000 0.771 1053 P CB 0.361 32.075 31.700 0.024 0.000 0.858 1054 F N 2.631 122.583 119.950 0.003 0.000 2.504 1054 F HA 0.052 4.577 4.527 -0.004 0.000 0.369 1054 F C 1.113 176.911 175.800 -0.003 0.000 1.082 1054 F CA 0.161 58.164 58.000 0.004 0.000 1.216 1054 F CB 0.623 39.626 39.000 0.004 0.000 1.108 1054 F HN 0.391 nan 8.300 nan 0.000 0.554 1055 E N 4.031 123.754 120.200 -0.795 0.000 2.403 1055 E HA -0.003 4.342 4.350 -0.008 0.000 0.188 1055 E C -0.144 175.990 176.600 -0.777 0.000 1.056 1055 E CA 0.104 56.148 56.400 -0.594 0.000 0.892 1055 E CB -0.355 29.155 29.700 -0.316 0.000 1.049 1055 E HN 0.861 nan 8.360 nan 0.000 0.465 1056 N N 0.684 118.474 118.700 -1.517 0.000 2.714 1056 N HA -0.179 4.556 4.740 -0.008 0.000 0.250 1056 N C -0.240 175.061 175.510 -0.348 0.000 1.117 1056 N CA 0.860 53.459 53.050 -0.750 0.000 0.719 1056 N CB -1.158 37.178 38.487 -0.250 0.000 1.081 1056 N HN 0.041 nan 8.380 nan 0.000 0.557 1057 T N 0.592 114.917 114.554 -0.382 0.000 2.782 1057 T HA 0.330 4.675 4.350 -0.008 0.000 0.298 1057 T C -0.369 174.396 174.700 0.108 0.000 0.944 1057 T CA -0.223 61.828 62.100 -0.082 0.000 1.001 1057 T CB 0.340 69.161 68.868 -0.079 0.000 0.932 1057 T HN 0.340 nan 8.240 nan 0.000 0.524 1058 Q N 2.526 122.388 119.800 0.103 0.000 2.435 1058 Q HA 0.727 5.062 4.340 -0.008 0.000 0.282 1058 Q C -1.670 174.369 176.000 0.065 0.000 1.020 1058 Q CA -1.087 54.790 55.803 0.122 0.000 0.820 1058 Q CB 1.782 30.624 28.738 0.174 0.000 1.436 1058 Q HN 0.398 nan 8.270 nan 0.000 0.395 1059 S N 1.324 117.055 115.700 0.052 0.000 2.541 1059 S HA 0.523 4.988 4.470 -0.008 0.000 0.280 1059 S C -1.268 173.348 174.600 0.028 0.000 1.112 1059 S CA -0.683 57.538 58.200 0.033 0.000 0.925 1059 S CB 1.172 64.388 63.200 0.027 0.000 1.067 1059 S HN 0.526 nan 8.310 nan 0.000 0.479 1060 L N 3.417 124.652 121.223 0.020 0.000 2.278 1060 L HA 0.496 4.831 4.340 -0.008 0.000 0.287 1060 L C 0.156 177.034 176.870 0.014 0.000 1.072 1060 L CA 0.070 54.919 54.840 0.015 0.000 0.819 1060 L CB 0.595 42.661 42.059 0.011 0.000 1.176 1060 L HN 0.573 nan 8.230 nan 0.000 0.435 1061 V N 0.000 119.922 119.914 0.014 0.000 2.409 1061 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 1061 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1061 V CB 0.000 31.832 31.823 0.015 0.000 1.184 1061 V HN 0.000 nan 8.190 nan 0.000 0.556