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_C DATA FIRST_RESID 966 DATA SEQUENCE SPITIQRSGK KYGFTLRAIR VYMGDTDVYS VHHIVWHVEE GGPAQEAGLC DATA SEQUENCE AGDLITHVNG EPVHGMVHPE VVELILKSGN KVAVTTTPFE NTQSLV 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 966 S HA 0.000 nan 4.470 nan 0.000 0.327 966 S C 0.000 174.578 174.600 -0.037 0.000 1.055 966 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 966 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 967 P HA 0.492 nan 4.420 nan 0.000 0.274 967 P C -0.786 176.486 177.300 -0.046 0.000 1.237 967 P CA -0.485 62.585 63.100 -0.049 0.000 0.793 967 P CB 0.346 32.012 31.700 -0.056 0.000 0.977 968 I N 1.145 121.680 120.570 -0.058 0.000 2.325 968 I HA 0.124 4.293 4.170 -0.002 0.000 0.291 968 I C 0.462 176.532 176.117 -0.078 0.000 1.019 968 I CA -0.092 61.167 61.300 -0.068 0.000 1.302 968 I CB 0.879 38.825 38.000 -0.091 0.000 1.401 968 I HN 0.236 nan 8.210 nan 0.000 0.485 969 T N 7.571 122.092 114.554 -0.056 0.000 2.767 969 T HA 0.582 4.931 4.350 -0.002 0.000 0.288 969 T C -0.055 174.622 174.700 -0.038 0.000 0.963 969 T CA -0.252 61.819 62.100 -0.048 0.000 1.019 969 T CB 0.616 69.471 68.868 -0.023 0.000 0.923 969 T HN 0.264 nan 8.240 nan 0.000 0.468 970 I N 2.942 123.480 120.570 -0.054 0.000 2.474 970 I HA 0.413 4.582 4.170 -0.002 0.000 0.294 970 I C -0.007 176.206 176.117 0.160 0.000 1.005 970 I CA -0.909 60.400 61.300 0.016 0.000 1.113 970 I CB 1.897 39.857 38.000 -0.067 0.000 1.289 970 I HN 0.373 nan 8.210 nan 0.000 0.436 971 Q N 5.724 125.654 119.800 0.217 0.000 2.340 971 Q HA 0.526 4.865 4.340 -0.002 0.000 0.268 971 Q C -1.032 175.090 176.000 0.204 0.000 1.031 971 Q CA -0.938 55.002 55.803 0.229 0.000 0.804 971 Q CB 3.129 31.935 28.738 0.113 0.000 1.286 971 Q HN 0.618 nan 8.270 nan 0.000 0.448 972 R N 0.092 120.663 120.500 0.117 0.000 2.664 972 R HA 0.594 4.933 4.340 -0.002 0.000 0.286 972 R C -0.259 176.007 176.300 -0.057 0.000 0.967 972 R CA -0.635 55.430 56.100 -0.058 0.000 0.933 972 R CB 1.305 31.365 30.300 -0.400 0.000 1.146 972 R HN 0.378 nan 8.270 nan 0.000 0.468 973 S N 0.635 116.307 115.700 -0.047 0.000 2.483 973 S HA 0.182 4.651 4.470 -0.002 0.000 0.221 973 S C 0.732 175.301 174.600 -0.052 0.000 1.030 973 S CA 0.378 58.557 58.200 -0.035 0.000 0.925 973 S CB 0.577 63.768 63.200 -0.015 0.000 0.795 973 S HN 0.789 nan 8.310 nan 0.000 0.511 974 G N 0.714 109.470 108.800 -0.074 0.000 2.990 974 G HA2 0.392 4.351 3.960 -0.002 0.000 0.208 974 G HA3 0.392 4.351 3.960 -0.002 0.000 0.208 974 G C 0.242 175.068 174.900 -0.122 0.000 1.334 974 G CA -0.433 44.621 45.100 -0.077 0.000 1.024 974 G HN 0.097 nan 8.290 nan 0.000 0.574 975 K N -0.509 119.826 120.400 -0.107 0.000 2.155 975 K HA 0.061 4.380 4.320 -0.002 0.000 0.203 975 K C 0.538 177.025 176.600 -0.188 0.000 1.052 975 K CA 0.963 57.176 56.287 -0.123 0.000 0.948 975 K CB 0.023 32.476 32.500 -0.078 0.000 0.728 975 K HN 0.147 nan 8.250 nan 0.000 0.448 976 K N -0.851 119.435 120.400 -0.190 0.000 2.395 976 K HA 0.205 4.524 4.320 -0.002 0.000 0.247 976 K C -0.240 176.219 176.600 -0.235 0.000 0.973 976 K CA -0.643 55.518 56.287 -0.210 0.000 0.828 976 K CB 1.229 33.673 32.500 -0.092 0.000 1.272 976 K HN -0.172 nan 8.250 nan 0.000 0.439 977 Y N 0.312 120.623 120.300 0.018 0.000 2.516 977 Y HA 0.057 4.606 4.550 -0.002 0.000 0.291 977 Y C 1.368 177.369 175.900 0.168 0.000 1.131 977 Y CA 1.072 59.246 58.100 0.124 0.000 1.281 977 Y CB 0.219 38.837 38.460 0.264 0.000 1.013 977 Y HN 1.006 nan 8.280 nan 0.000 0.554 978 G N 0.538 109.458 108.800 0.201 0.000 2.248 978 G HA2 -0.259 3.701 3.960 -0.002 0.000 0.263 978 G HA3 -0.259 3.701 3.960 -0.002 0.000 0.263 978 G C -0.308 174.762 174.900 0.283 0.000 1.082 978 G CA 0.196 45.405 45.100 0.182 0.000 0.863 978 G HN 0.448 nan 8.290 nan 0.000 0.495 979 F N -1.682 118.343 119.950 0.125 0.000 2.631 979 F HA 0.839 5.365 4.527 -0.001 0.000 0.308 979 F C -0.290 175.613 175.800 0.171 0.000 1.097 979 F CA -1.200 56.868 58.000 0.113 0.000 0.952 979 F CB 1.177 40.220 39.000 0.071 0.000 1.307 979 F HN 0.064 nan 8.300 nan 0.000 0.450 980 T N 3.819 118.569 114.554 0.328 0.000 2.771 980 T HA 0.566 4.915 4.350 -0.002 0.000 0.281 980 T C -1.215 173.708 174.700 0.371 0.000 0.982 980 T CA -0.369 61.890 62.100 0.266 0.000 0.978 980 T CB 1.366 70.443 68.868 0.347 0.000 0.930 980 T HN 0.652 nan 8.240 nan 0.000 0.447 981 L N 4.044 125.434 121.223 0.278 0.000 2.296 981 L HA 0.587 4.926 4.340 -0.002 0.000 0.286 981 L C -0.162 176.900 176.870 0.320 0.000 1.023 981 L CA -0.281 54.782 54.840 0.373 0.000 0.812 981 L CB 0.891 43.157 42.059 0.345 0.000 1.223 981 L HN 0.516 nan 8.230 nan 0.000 0.421 982 R N 3.054 123.708 120.500 0.257 0.000 2.778 982 R HA 0.860 5.199 4.340 -0.002 0.000 0.277 982 R C -1.071 175.284 176.300 0.091 0.000 0.977 982 R CA -0.964 55.153 56.100 0.029 0.000 0.950 982 R CB 1.942 32.164 30.300 -0.130 0.000 1.165 982 R HN 0.743 nan 8.270 nan 0.000 0.474 983 A N 3.155 125.945 122.820 -0.050 0.000 2.305 983 A HA 0.637 4.956 4.320 -0.002 0.000 0.322 983 A C -0.213 177.326 177.584 -0.074 0.000 1.187 983 A CA -0.718 51.309 52.037 -0.016 0.000 0.825 983 A CB 0.396 19.405 19.000 0.015 0.000 1.164 983 A HN 0.741 nan 8.150 nan 0.000 0.498 984 I N -0.816 119.726 120.570 -0.047 0.000 2.608 984 I HA 0.664 4.833 4.170 -0.002 0.000 0.295 984 I C -0.269 175.850 176.117 0.003 0.000 1.049 984 I CA -0.921 60.366 61.300 -0.021 0.000 1.063 984 I CB 2.033 40.050 38.000 0.029 0.000 1.248 984 I HN 0.540 nan 8.210 nan 0.000 0.424 985 R N 4.165 124.649 120.500 -0.027 0.000 2.254 985 R HA 0.614 4.953 4.340 -0.002 0.000 0.318 985 R C -1.154 175.166 176.300 0.032 0.000 1.031 985 R CA -0.822 55.231 56.100 -0.077 0.000 0.905 985 R CB 2.048 32.111 30.300 -0.395 0.000 1.050 985 R HN 0.528 nan 8.270 nan 0.000 0.456 986 V N 5.383 125.353 119.914 0.092 0.000 2.313 986 V HA 0.213 4.332 4.120 -0.002 0.000 0.278 986 V C -0.623 175.521 176.094 0.085 0.000 1.017 986 V CA -0.700 61.672 62.300 0.120 0.000 0.823 986 V CB 0.308 32.195 31.823 0.107 0.000 1.010 986 V HN 0.610 nan 8.190 nan 0.000 0.443 987 Y N 3.515 123.882 120.300 0.112 0.000 2.301 987 Y HA 0.383 4.931 4.550 -0.003 0.000 0.328 987 Y C 0.618 176.567 175.900 0.083 0.000 1.242 987 Y CA -0.328 57.846 58.100 0.125 0.000 1.323 987 Y CB 1.246 39.752 38.460 0.078 0.000 1.266 987 Y HN 0.517 nan 8.280 nan 0.000 0.527 988 M N 3.733 123.465 119.600 0.219 0.000 2.094 988 M HA 0.356 4.835 4.480 -0.002 0.000 0.348 988 M C 0.691 177.065 176.300 0.124 0.000 1.267 988 M CA 0.435 55.813 55.300 0.130 0.000 1.125 988 M CB -0.477 32.174 32.600 0.084 0.000 1.527 988 M HN 0.970 nan 8.290 nan 0.000 0.447 989 G N 4.837 113.693 108.800 0.094 0.000 2.629 989 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.313 989 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.313 989 G C -0.020 174.918 174.900 0.062 0.000 1.217 989 G CA 0.621 45.760 45.100 0.065 0.000 0.994 989 G HN 0.732 nan 8.290 nan 0.000 0.549 990 D N 1.487 121.914 120.400 0.045 0.000 2.424 990 D HA 0.368 5.007 4.640 -0.002 0.000 0.220 990 D C 1.396 177.718 176.300 0.037 0.000 1.150 990 D CA 0.950 54.963 54.000 0.022 0.000 0.831 990 D CB 0.221 41.025 40.800 0.008 0.000 0.981 990 D HN 0.743 nan 8.370 nan 0.000 0.500 991 T N -4.072 110.533 114.554 0.085 0.000 2.862 991 T HA 0.442 4.791 4.350 -0.002 0.000 0.276 991 T C 0.988 175.812 174.700 0.206 0.000 0.974 991 T CA -0.105 62.063 62.100 0.113 0.000 0.966 991 T CB 1.278 70.211 68.868 0.108 0.000 1.072 991 T HN -0.043 nan 8.240 nan 0.000 0.538 992 D N -0.279 120.252 120.400 0.218 0.000 2.328 992 D HA 0.421 5.060 4.640 -0.002 0.000 0.221 992 D C 0.624 177.169 176.300 0.409 0.000 1.072 992 D CA -0.285 53.931 54.000 0.361 0.000 0.850 992 D CB -0.206 40.729 40.800 0.226 0.000 0.922 992 D HN 0.551 nan 8.370 nan 0.000 0.516 993 V N 1.404 121.478 119.914 0.266 0.000 2.488 993 V HA 0.528 4.647 4.120 -0.002 0.000 0.277 993 V C -0.203 175.919 176.094 0.046 0.000 1.046 993 V CA -0.449 61.906 62.300 0.091 0.000 0.986 993 V CB -0.396 31.453 31.823 0.044 0.000 0.989 993 V HN 0.576 nan 8.190 nan 0.000 0.475 994 Y N 2.227 122.372 120.300 -0.257 0.000 2.625 994 Y HA 0.843 5.391 4.550 -0.002 0.000 0.338 994 Y C -0.341 175.420 175.900 -0.232 0.000 1.123 994 Y CA -1.184 56.663 58.100 -0.423 0.000 1.046 994 Y CB 1.625 39.422 38.460 -1.105 0.000 1.299 994 Y HN 0.523 nan 8.280 nan 0.000 0.464 995 S N 0.653 116.351 115.700 -0.004 0.000 2.536 995 S HA 0.776 5.245 4.470 -0.002 0.000 0.298 995 S C -1.356 173.262 174.600 0.030 0.000 1.083 995 S CA -0.841 57.329 58.200 -0.050 0.000 0.995 995 S CB 1.645 64.841 63.200 -0.006 0.000 1.058 995 S HN 0.731 nan 8.310 nan 0.000 0.488 996 V N 3.024 122.859 119.914 -0.132 0.000 2.465 996 V HA 0.429 4.548 4.120 -0.002 0.000 0.279 996 V C -0.552 175.188 176.094 -0.590 0.000 1.045 996 V CA -0.298 61.898 62.300 -0.175 0.000 0.938 996 V CB 0.284 32.062 31.823 -0.074 0.000 0.986 996 V HN 0.946 nan 8.190 nan 0.000 0.467 997 H N 2.509 121.414 119.070 -0.275 0.000 2.679 997 H HA 0.603 5.157 4.556 -0.002 0.000 0.367 997 H C -0.613 174.447 175.328 -0.448 0.000 1.162 997 H CA -0.687 55.186 56.048 -0.292 0.000 1.181 997 H CB 1.461 31.189 29.762 -0.057 0.000 1.693 997 H HN 0.645 nan 8.280 nan 0.000 0.538 998 H N 2.073 121.280 119.070 0.227 0.000 2.638 998 H HA 0.287 4.842 4.556 -0.002 0.000 0.303 998 H C -0.504 174.956 175.328 0.219 0.000 1.034 998 H CA -0.352 55.819 56.048 0.204 0.000 1.225 998 H CB 1.339 31.199 29.762 0.164 0.000 1.394 998 H HN 0.446 nan 8.280 nan 0.000 0.477 999 I N 3.078 123.824 120.570 0.292 0.000 2.412 999 I HA 0.158 4.327 4.170 -0.002 0.000 0.296 999 I C -0.221 176.101 176.117 0.341 0.000 0.987 999 I CA -0.950 60.524 61.300 0.290 0.000 1.180 999 I CB 1.280 39.455 38.000 0.291 0.000 1.340 999 I HN 0.191 nan 8.210 nan 0.000 0.455 1000 V N 8.683 128.764 119.914 0.279 0.000 2.397 1000 V HA -0.057 4.062 4.120 -0.002 0.000 0.262 1000 V C 0.726 177.004 176.094 0.307 0.000 1.047 1000 V CA 0.274 62.743 62.300 0.282 0.000 1.003 1000 V CB 0.452 32.331 31.823 0.092 0.000 1.037 1000 V HN 0.876 nan 8.190 nan 0.000 0.480 1001 W N 4.846 126.250 121.300 0.173 0.000 2.494 1001 W HA 0.072 4.733 4.660 0.002 0.000 0.286 1001 W C 0.690 177.317 176.519 0.181 0.000 1.218 1001 W CA 0.897 58.328 57.345 0.144 0.000 1.313 1001 W CB 0.436 29.974 29.460 0.130 0.000 1.105 1001 W HN 0.733 nan 8.180 nan 0.000 0.561 1002 H N -0.755 118.390 119.070 0.125 0.000 3.038 1002 H HA 0.322 4.877 4.556 -0.001 0.000 0.362 1002 H C -1.579 173.809 175.328 0.099 0.000 1.167 1002 H CA -0.583 55.474 56.048 0.015 0.000 1.197 1002 H CB 1.560 31.359 29.762 0.062 0.000 1.840 1002 H HN -0.205 nan 8.280 nan 0.000 0.540 1003 V N 2.040 121.621 119.914 -0.554 0.000 2.444 1003 V HA 0.497 4.616 4.120 -0.002 0.000 0.294 1003 V C 0.049 175.797 176.094 -0.576 0.000 1.022 1003 V CA -0.990 61.102 62.300 -0.347 0.000 0.850 1003 V CB 1.532 33.239 31.823 -0.194 0.000 0.992 1003 V HN 0.751 nan 8.190 nan 0.000 0.426 1004 E N 2.875 122.936 120.200 -0.233 0.000 2.417 1004 E HA 0.129 4.478 4.350 -0.002 0.000 0.261 1004 E C 0.034 176.599 176.600 -0.059 0.000 1.000 1004 E CA 0.304 56.662 56.400 -0.071 0.000 0.919 1004 E CB 0.872 30.622 29.700 0.084 0.000 0.955 1004 E HN 0.874 nan 8.360 nan 0.000 0.455 1005 E N 0.686 120.869 120.200 -0.027 0.000 2.493 1005 E HA 0.191 4.540 4.350 -0.002 0.000 0.255 1005 E C 1.080 177.683 176.600 0.005 0.000 0.999 1005 E CA 1.059 57.450 56.400 -0.015 0.000 0.934 1005 E CB 0.147 29.854 29.700 0.012 0.000 0.940 1005 E HN 0.737 nan 8.360 nan 0.000 0.473 1006 G N 2.301 111.100 108.800 -0.002 0.000 2.184 1006 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.264 1006 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.264 1006 G C 0.638 175.549 174.900 0.018 0.000 0.975 1006 G CA -0.106 44.998 45.100 0.008 0.000 0.642 1006 G HN 0.828 nan 8.290 nan 0.000 0.536 1007 G N -0.224 108.590 108.800 0.023 0.000 2.547 1007 G HA2 0.598 4.557 3.960 -0.002 0.000 0.291 1007 G HA3 0.598 4.557 3.960 -0.002 0.000 0.291 1007 G C -0.520 174.416 174.900 0.060 0.000 1.211 1007 G CA -0.312 44.816 45.100 0.047 0.000 0.950 1007 G HN 0.078 nan 8.290 nan 0.000 0.504 1008 P HA -0.117 nan 4.420 nan 0.000 0.215 1008 P C 2.097 179.467 177.300 0.115 0.000 1.153 1008 P CA 2.136 65.306 63.100 0.117 0.000 0.853 1008 P CB 0.146 31.956 31.700 0.183 0.000 0.788 1009 A N -0.327 122.585 122.820 0.153 0.000 1.902 1009 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 1009 A C 2.420 179.995 177.584 -0.015 0.000 1.181 1009 A CA 1.658 53.737 52.037 0.070 0.000 0.623 1009 A CB -1.443 17.641 19.000 0.140 0.000 0.818 1009 A HN 0.174 nan 8.150 nan 0.000 0.443 1010 Q N -0.823 118.973 119.800 -0.008 0.000 2.061 1010 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 1010 Q C 2.050 178.033 176.000 -0.029 0.000 0.984 1010 Q CA 2.037 57.814 55.803 -0.044 0.000 0.846 1010 Q CB -0.146 28.564 28.738 -0.046 0.000 0.902 1010 Q HN 0.655 nan 8.270 nan 0.000 0.421 1011 E N 0.003 120.200 120.200 -0.004 0.000 2.110 1011 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 1011 E C 1.512 178.109 176.600 -0.005 0.000 0.988 1011 E CA 1.332 57.733 56.400 0.000 0.000 0.804 1011 E CB -0.208 29.501 29.700 0.015 0.000 0.745 1011 E HN 0.442 nan 8.360 nan 0.000 0.458 1012 A N -0.908 121.908 122.820 -0.007 0.000 2.168 1012 A HA 0.236 4.555 4.320 -0.002 0.000 0.215 1012 A C 1.785 179.347 177.584 -0.036 0.000 1.152 1012 A CA 1.209 53.234 52.037 -0.019 0.000 0.716 1012 A CB -0.463 18.522 19.000 -0.025 0.000 0.794 1012 A HN 0.468 nan 8.150 nan 0.000 0.465 1013 G N -2.206 106.567 108.800 -0.044 0.000 2.148 1013 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.203 1013 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.203 1013 G C -0.025 174.831 174.900 -0.073 0.000 0.993 1013 G CA 0.061 45.135 45.100 -0.044 0.000 0.661 1013 G HN 0.683 nan 8.290 nan 0.000 0.518 1014 L N 1.332 122.484 121.223 -0.118 0.000 2.380 1014 L HA 0.672 5.011 4.340 -0.002 0.000 0.273 1014 L C 0.520 177.275 176.870 -0.192 0.000 1.138 1014 L CA -0.114 54.620 54.840 -0.177 0.000 0.832 1014 L CB 0.776 42.659 42.059 -0.293 0.000 1.124 1014 L HN 0.287 nan 8.230 nan 0.000 0.454 1015 C N 3.663 122.826 119.300 -0.228 0.000 2.561 1015 C HA 0.773 5.232 4.460 -0.002 0.000 0.319 1015 C C 0.369 175.125 174.990 -0.389 0.000 1.198 1015 C CA -1.295 57.484 59.018 -0.398 0.000 1.665 1015 C CB 1.125 28.455 27.740 -0.683 0.000 2.258 1015 C HN 0.995 nan 8.230 nan 0.000 0.493 1016 A N 1.519 124.083 122.820 -0.425 0.000 2.524 1016 A HA 0.486 4.805 4.320 -0.002 0.000 0.250 1016 A C 1.315 178.705 177.584 -0.323 0.000 1.078 1016 A CA 0.993 52.843 52.037 -0.311 0.000 0.761 1016 A CB -0.693 18.114 19.000 -0.321 0.000 1.012 1016 A HN 2.300 nan 8.150 nan 0.000 0.500 1017 G N 2.169 110.913 108.800 -0.094 0.000 2.238 1017 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 1017 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 1017 G C -0.063 174.926 174.900 0.150 0.000 0.996 1017 G CA 0.120 45.259 45.100 0.065 0.000 0.632 1017 G HN 0.773 nan 8.290 nan 0.000 0.503 1018 D N 0.858 121.312 120.400 0.090 0.000 2.443 1018 D HA 0.440 5.079 4.640 -0.002 0.000 0.239 1018 D C 0.806 177.183 176.300 0.128 0.000 1.136 1018 D CA 0.338 54.407 54.000 0.115 0.000 0.879 1018 D CB 0.923 41.744 40.800 0.035 0.000 1.195 1018 D HN 0.318 nan 8.370 nan 0.000 0.443 1019 L N 2.647 123.954 121.223 0.140 0.000 2.295 1019 L HA 0.405 4.744 4.340 -0.002 0.000 0.285 1019 L C 0.267 177.236 176.870 0.165 0.000 1.035 1019 L CA -0.748 54.194 54.840 0.170 0.000 0.806 1019 L CB 1.179 43.339 42.059 0.167 0.000 1.214 1019 L HN 0.173 nan 8.230 nan 0.000 0.426 1020 I N 2.261 122.948 120.570 0.195 0.000 2.325 1020 I HA 0.105 4.274 4.170 -0.002 0.000 0.291 1020 I C 1.177 177.401 176.117 0.179 0.000 1.019 1020 I CA 0.003 61.397 61.300 0.157 0.000 1.302 1020 I CB 1.697 39.775 38.000 0.130 0.000 1.401 1020 I HN 0.733 nan 8.210 nan 0.000 0.485 1021 T N 0.940 115.589 114.554 0.159 0.000 3.023 1021 T HA 0.193 4.542 4.350 -0.002 0.000 0.249 1021 T C 0.356 174.886 174.700 -0.284 0.000 1.050 1021 T CA 0.323 62.471 62.100 0.079 0.000 1.088 1021 T CB 0.064 69.129 68.868 0.330 0.000 0.946 1021 T HN 0.553 nan 8.240 nan 0.000 0.480 1022 H N -0.620 118.418 119.070 -0.052 0.000 2.996 1022 H HA 0.709 5.264 4.556 -0.001 0.000 0.368 1022 H C -1.590 173.700 175.328 -0.064 0.000 1.185 1022 H CA -0.795 55.203 56.048 -0.083 0.000 1.160 1022 H CB 2.267 31.992 29.762 -0.062 0.000 1.820 1022 H HN 0.030 nan 8.280 nan 0.000 0.547 1023 V N 2.995 122.936 119.914 0.046 0.000 2.376 1023 V HA 0.208 4.327 4.120 -0.002 0.000 0.287 1023 V C -0.172 175.928 176.094 0.010 0.000 1.015 1023 V CA -1.000 61.303 62.300 0.004 0.000 0.834 1023 V CB 1.084 32.889 31.823 -0.029 0.000 1.001 1023 V HN 0.947 nan 8.190 nan 0.000 0.428 1024 N N 4.187 122.888 118.700 0.001 0.000 2.727 1024 N HA -0.219 4.521 4.740 -0.002 0.000 0.249 1024 N C 1.252 176.768 175.510 0.010 0.000 1.048 1024 N CA 1.516 54.565 53.050 -0.003 0.000 0.714 1024 N CB -1.026 37.459 38.487 -0.004 0.000 0.959 1024 N HN 1.517 nan 8.380 nan 0.000 0.544 1025 G N -0.661 108.154 108.800 0.024 0.000 2.212 1025 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.266 1025 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.266 1025 G C -0.129 174.856 174.900 0.142 0.000 0.978 1025 G CA 0.691 45.809 45.100 0.030 0.000 0.632 1025 G HN 0.637 nan 8.290 nan 0.000 0.537 1026 E N 2.143 122.405 120.200 0.103 0.000 2.194 1026 E HA 0.410 4.759 4.350 -0.002 0.000 0.284 1026 E C -2.066 174.510 176.600 -0.039 0.000 1.035 1026 E CA -2.204 54.224 56.400 0.048 0.000 0.836 1026 E CB 1.269 30.965 29.700 -0.007 0.000 1.070 1026 E HN 0.216 nan 8.360 nan 0.000 0.401 1027 P HA -0.060 nan 4.420 nan 0.000 0.271 1027 P C 0.450 177.484 177.300 -0.443 0.000 1.216 1027 P CA 0.094 62.823 63.100 -0.618 0.000 0.776 1027 P CB 1.159 32.539 31.700 -0.533 0.000 0.881 1028 V N -0.661 118.936 119.914 -0.529 0.000 3.528 1028 V HA 0.147 4.267 4.120 -0.002 0.000 0.294 1028 V C 0.704 176.730 176.094 -0.113 0.000 1.404 1028 V CA -0.112 62.029 62.300 -0.266 0.000 1.065 1028 V CB -1.547 30.137 31.823 -0.231 0.000 0.904 1028 V HN 0.430 nan 8.190 nan 0.000 0.435 1029 H N 2.344 121.380 119.070 -0.056 0.000 3.167 1029 H HA 0.248 4.803 4.556 -0.002 0.000 0.306 1029 H C 1.723 176.994 175.328 -0.096 0.000 0.965 1029 H CA 1.250 57.255 56.048 -0.072 0.000 1.408 1029 H CB 0.044 29.773 29.762 -0.055 0.000 1.406 1029 H HN 0.631 nan 8.280 nan 0.000 0.576 1030 G N 2.442 111.189 108.800 -0.088 0.000 2.196 1030 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.268 1030 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.268 1030 G C 0.599 175.494 174.900 -0.007 0.000 0.975 1030 G CA 0.612 45.645 45.100 -0.112 0.000 0.648 1030 G HN 0.614 nan 8.290 nan 0.000 0.538 1031 M N 0.893 120.554 119.600 0.102 0.000 2.226 1031 M HA 0.476 4.955 4.480 -0.002 0.000 0.324 1031 M C 1.259 177.677 176.300 0.197 0.000 1.112 1031 M CA -0.176 55.187 55.300 0.105 0.000 1.176 1031 M CB 0.928 33.546 32.600 0.030 0.000 1.430 1031 M HN 0.522 nan 8.290 nan 0.000 0.462 1032 V N 0.504 120.489 119.914 0.118 0.000 2.785 1032 V HA 0.162 4.281 4.120 -0.002 0.000 0.300 1032 V C 0.923 177.141 176.094 0.207 0.000 1.062 1032 V CA -0.425 61.977 62.300 0.171 0.000 1.029 1032 V CB 1.074 32.961 31.823 0.107 0.000 1.024 1032 V HN 1.047 nan 8.190 nan 0.000 0.477 1033 H N 4.074 123.261 119.070 0.195 0.000 2.289 1033 H HA -0.076 4.480 4.556 -0.001 0.000 0.294 1033 H C -0.722 174.629 175.328 0.037 0.000 1.095 1033 H CA 3.447 59.586 56.048 0.151 0.000 1.256 1033 H CB -1.013 28.823 29.762 0.123 0.000 1.359 1033 H HN 0.667 nan 8.280 nan 0.000 0.487 1034 P HA -0.095 nan 4.420 nan 0.000 0.220 1034 P C 1.264 178.492 177.300 -0.119 0.000 1.148 1034 P CA 2.252 65.292 63.100 -0.099 0.000 0.803 1034 P CB -0.220 31.486 31.700 0.009 0.000 0.782 1035 E N 0.415 120.561 120.200 -0.089 0.000 2.072 1035 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 1035 E C 2.205 178.717 176.600 -0.148 0.000 0.985 1035 E CA 1.488 57.832 56.400 -0.092 0.000 0.801 1035 E CB -1.586 28.077 29.700 -0.062 0.000 0.750 1035 E HN 0.101 nan 8.360 nan 0.000 0.452 1036 V N 0.739 120.512 119.914 -0.235 0.000 2.358 1036 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 1036 V C 2.671 178.632 176.094 -0.221 0.000 1.047 1036 V CA 1.570 63.695 62.300 -0.292 0.000 1.035 1036 V CB -0.137 31.363 31.823 -0.537 0.000 0.658 1036 V HN 0.477 nan 8.190 nan 0.000 0.452 1037 V N 0.446 120.192 119.914 -0.280 0.000 2.332 1037 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 1037 V C 3.000 179.022 176.094 -0.119 0.000 1.055 1037 V CA 2.499 64.665 62.300 -0.223 0.000 1.038 1037 V CB -1.144 30.496 31.823 -0.304 0.000 0.651 1037 V HN 0.755 nan 8.190 nan 0.000 0.450 1038 E N -0.074 120.062 120.200 -0.107 0.000 2.077 1038 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 1038 E C 2.067 178.641 176.600 -0.045 0.000 0.989 1038 E CA 1.718 58.081 56.400 -0.062 0.000 0.800 1038 E CB -0.630 29.036 29.700 -0.056 0.000 0.746 1038 E HN 0.615 nan 8.360 nan 0.000 0.452 1039 L N -0.530 120.658 121.223 -0.059 0.000 2.046 1039 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 1039 L C 2.890 179.753 176.870 -0.010 0.000 1.077 1039 L CA 1.501 56.317 54.840 -0.040 0.000 0.747 1039 L CB -0.425 41.597 42.059 -0.061 0.000 0.896 1039 L HN 0.321 nan 8.230 nan 0.000 0.432 1040 I N -0.348 120.219 120.570 -0.006 0.000 2.252 1040 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 1040 I C 2.989 179.169 176.117 0.106 0.000 1.102 1040 I CA 1.199 62.530 61.300 0.052 0.000 1.385 1040 I CB -0.613 37.424 38.000 0.061 0.000 1.064 1040 I HN 0.219 nan 8.210 nan 0.000 0.414 1041 L N 0.984 122.237 121.223 0.050 0.000 2.017 1041 L HA -0.167 4.173 4.340 -0.002 0.000 0.208 1041 L C 2.889 179.786 176.870 0.044 0.000 1.073 1041 L CA 2.765 57.631 54.840 0.044 0.000 0.745 1041 L CB -2.189 39.870 42.059 0.000 0.000 0.894 1041 L HN 0.400 nan 8.230 nan 0.000 0.432 1042 K N -1.041 119.375 120.400 0.026 0.000 2.439 1042 K HA 0.043 4.362 4.320 -0.002 0.000 0.197 1042 K C 2.410 179.032 176.600 0.037 0.000 1.041 1042 K CA 1.395 57.694 56.287 0.021 0.000 0.970 1042 K CB -0.979 31.524 32.500 0.006 0.000 0.773 1042 K HN 0.683 nan 8.250 nan 0.000 0.479 1043 S N -1.071 114.666 115.700 0.062 0.000 2.481 1043 S HA 0.293 4.762 4.470 -0.002 0.000 0.231 1043 S C 1.439 176.097 174.600 0.098 0.000 0.996 1043 S CA 1.277 59.521 58.200 0.074 0.000 0.942 1043 S CB -0.661 62.589 63.200 0.083 0.000 0.768 1043 S HN 1.372 nan 8.310 nan 0.000 0.520 1044 G N 1.759 110.620 108.800 0.102 0.000 2.512 1044 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.240 1044 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.240 1044 G C 0.105 175.076 174.900 0.118 0.000 1.246 1044 G CA 0.157 45.304 45.100 0.079 0.000 0.919 1044 G HN 0.660 nan 8.290 nan 0.000 0.577 1045 N N 0.710 119.458 118.700 0.080 0.000 2.461 1045 N HA 0.151 4.890 4.740 -0.002 0.000 0.188 1045 N C 0.451 176.083 175.510 0.204 0.000 1.134 1045 N CA 1.423 54.512 53.050 0.066 0.000 0.878 1045 N CB 0.462 38.957 38.487 0.013 0.000 0.972 1045 N HN 0.819 nan 8.380 nan 0.000 0.456 1046 K N -0.136 120.411 120.400 0.244 0.000 2.482 1046 K HA 0.543 4.862 4.320 -0.002 0.000 0.251 1046 K C -2.094 174.592 176.600 0.143 0.000 0.936 1046 K CA -0.805 55.605 56.287 0.205 0.000 0.791 1046 K CB 2.447 35.008 32.500 0.102 0.000 1.213 1046 K HN -0.098 nan 8.250 nan 0.000 0.428 1047 V N 2.205 122.118 119.914 -0.002 0.000 2.888 1047 V HA 0.795 4.914 4.120 -0.002 0.000 0.309 1047 V C -1.662 174.353 176.094 -0.131 0.000 1.114 1047 V CA -0.488 61.739 62.300 -0.121 0.000 0.940 1047 V CB 2.014 33.647 31.823 -0.317 0.000 1.021 1047 V HN 0.914 nan 8.190 nan 0.000 0.426 1048 A N 5.425 128.193 122.820 -0.087 0.000 2.287 1048 A HA 0.841 5.160 4.320 -0.002 0.000 0.317 1048 A C -0.703 176.837 177.584 -0.074 0.000 1.220 1048 A CA -0.259 51.733 52.037 -0.075 0.000 0.835 1048 A CB 1.348 20.320 19.000 -0.045 0.000 1.180 1048 A HN 1.770 nan 8.150 nan 0.000 0.500 1049 V N 0.513 120.373 119.914 -0.089 0.000 2.604 1049 V HA 0.828 4.947 4.120 -0.002 0.000 0.305 1049 V C -0.181 175.892 176.094 -0.035 0.000 1.043 1049 V CA -0.461 61.801 62.300 -0.065 0.000 0.888 1049 V CB 1.353 33.109 31.823 -0.112 0.000 0.995 1049 V HN 0.697 nan 8.190 nan 0.000 0.429 1050 T N 3.887 118.455 114.554 0.024 0.000 2.767 1050 T HA 0.690 5.039 4.350 -0.002 0.000 0.284 1050 T C 0.294 175.049 174.700 0.090 0.000 0.973 1050 T CA -0.042 62.084 62.100 0.044 0.000 0.996 1050 T CB 1.193 70.079 68.868 0.030 0.000 0.927 1050 T HN 1.201 nan 8.240 nan 0.000 0.456 1051 T N -0.812 113.780 114.554 0.062 0.000 2.926 1051 T HA 0.781 5.130 4.350 -0.002 0.000 0.289 1051 T C -0.244 174.512 174.700 0.093 0.000 1.054 1051 T CA -0.962 61.184 62.100 0.078 0.000 1.015 1051 T CB 1.696 70.585 68.868 0.035 0.000 1.167 1051 T HN 0.561 nan 8.240 nan 0.000 0.526 1052 T N 0.083 114.699 114.554 0.104 0.000 2.779 1052 T HA 0.634 4.983 4.350 -0.002 0.000 0.280 1052 T C -2.794 171.961 174.700 0.091 0.000 0.987 1052 T CA -1.891 60.263 62.100 0.089 0.000 0.966 1052 T CB 1.034 69.957 68.868 0.092 0.000 0.933 1052 T HN 0.613 nan 8.240 nan 0.000 0.442 1053 P HA 0.142 nan 4.420 nan 0.000 0.267 1053 P C -0.042 177.324 177.300 0.110 0.000 1.200 1053 P CA -0.517 62.641 63.100 0.097 0.000 0.772 1053 P CB 0.256 31.967 31.700 0.018 0.000 0.855 1054 F N -0.272 119.677 119.950 -0.002 0.000 2.495 1054 F HA 0.291 4.817 4.527 -0.002 0.000 0.365 1054 F C 0.486 176.282 175.800 -0.006 0.000 1.090 1054 F CA -0.778 57.221 58.000 -0.002 0.000 1.235 1054 F CB 0.333 39.325 39.000 -0.013 0.000 1.119 1054 F HN 0.274 nan 8.300 nan 0.000 0.562 1055 E N 3.705 123.823 120.200 -0.137 0.000 2.003 1055 E HA -0.005 4.344 4.350 -0.002 0.000 0.279 1055 E C 0.660 177.115 176.600 -0.241 0.000 1.132 1055 E CA -0.222 56.049 56.400 -0.215 0.000 0.888 1055 E CB 0.354 30.008 29.700 -0.078 0.000 1.056 1055 E HN 0.850 nan 8.360 nan 0.000 0.399 1056 N N 2.443 120.857 118.700 -0.476 0.000 2.258 1056 N HA -0.143 4.596 4.740 -0.002 0.000 0.187 1056 N C 0.411 175.885 175.510 -0.059 0.000 1.012 1056 N CA 0.824 53.706 53.050 -0.280 0.000 0.870 1056 N CB 0.054 38.353 38.487 -0.312 0.000 0.977 1056 N HN 0.346 nan 8.380 nan 0.000 0.434 1057 T N 0.381 114.893 114.554 -0.071 0.000 2.908 1057 T HA 0.072 4.421 4.350 -0.002 0.000 0.301 1057 T C -0.470 174.231 174.700 0.002 0.000 1.019 1057 T CA -0.034 62.049 62.100 -0.029 0.000 1.152 1057 T CB 0.030 68.878 68.868 -0.034 0.000 0.966 1057 T HN 0.455 nan 8.240 nan 0.000 0.540 1058 Q N 2.532 122.337 119.800 0.010 0.000 2.435 1058 Q HA 0.687 5.026 4.340 -0.002 0.000 0.282 1058 Q C -1.748 174.260 176.000 0.013 0.000 1.020 1058 Q CA -1.131 54.683 55.803 0.018 0.000 0.820 1058 Q CB 1.668 30.422 28.738 0.028 0.000 1.436 1058 Q HN 0.461 nan 8.270 nan 0.000 0.395 1059 S N 1.379 117.088 115.700 0.015 0.000 2.571 1059 S HA 0.486 4.955 4.470 -0.002 0.000 0.284 1059 S C -1.157 173.451 174.600 0.015 0.000 1.128 1059 S CA -0.663 57.544 58.200 0.012 0.000 0.970 1059 S CB 1.081 64.287 63.200 0.010 0.000 1.039 1059 S HN 0.511 nan 8.310 nan 0.000 0.485 1060 L N 3.375 124.606 121.223 0.013 0.000 2.278 1060 L HA 0.488 4.827 4.340 -0.002 0.000 0.287 1060 L C 0.015 176.892 176.870 0.012 0.000 1.072 1060 L CA 0.238 55.086 54.840 0.013 0.000 0.819 1060 L CB 0.653 42.719 42.059 0.011 0.000 1.176 1060 L HN 0.452 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 4.119 4.120 -0.002 0.000 0.244 1061 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1061 V CB 0.000 31.831 31.823 0.014 0.000 1.184 1061 V HN 0.000 nan 8.190 nan 0.000 0.556