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 2j59_1_P DATA FIRST_RESID 931 DATA SEQUENCE AAKEGWLHFR PLVXXXXXXX XXXXXPWKQM YVVLRGHSLY LYKDKREQXX DATA SEQUENCE XXXXXQPISV NACLIDISYS ETKRKNVFRL TTSDCECLFQ AEDRDDMLAW DATA SEQUENCE IKTIQESSNL NEEDTGVTNR DLISRRIKEY NNL 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 931 A HA 0.000 nan 4.320 nan 0.000 0.244 931 A C 0.000 177.552 177.584 -0.053 0.000 1.274 931 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 931 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 932 A N 1.710 124.495 122.820 -0.059 0.000 1.897 932 A HA 0.400 4.724 4.320 0.007 0.000 0.215 932 A C 1.009 178.486 177.584 -0.178 0.000 1.181 932 A CA 2.032 54.010 52.037 -0.097 0.000 0.620 932 A CB 0.024 18.975 19.000 -0.080 0.000 0.821 932 A HN 0.890 nan 8.150 nan 0.000 0.443 933 K N -0.584 119.684 120.400 -0.220 0.000 2.578 933 K HA 0.356 4.680 4.320 0.007 0.000 0.269 933 K C -2.033 174.390 176.600 -0.295 0.000 0.941 933 K CA -0.422 55.620 56.287 -0.410 0.000 0.847 933 K CB 1.457 33.452 32.500 -0.842 0.000 1.397 933 K HN 0.517 nan 8.250 nan 0.000 0.422 934 E N 1.220 121.273 120.200 -0.244 0.000 2.392 934 E HA 0.758 5.112 4.350 0.007 0.000 0.279 934 E C -0.730 175.836 176.600 -0.056 0.000 0.964 934 E CA -1.302 55.052 56.400 -0.076 0.000 0.777 934 E CB 2.278 31.963 29.700 -0.023 0.000 1.249 934 E HN 0.720 nan 8.360 nan 0.000 0.449 935 G N 0.643 109.268 108.800 -0.293 0.000 2.325 935 G HA2 0.259 4.223 3.960 0.007 0.000 0.297 935 G HA3 0.259 4.223 3.960 0.007 0.000 0.297 935 G C -2.050 172.645 174.900 -0.341 0.000 1.448 935 G CA -1.192 43.811 45.100 -0.162 0.000 0.838 935 G HN 0.404 nan 8.290 nan 0.000 0.579 936 W N 0.039 121.366 121.300 0.047 0.000 2.253 936 W HA 0.626 5.290 4.660 0.006 0.000 0.322 936 W C 0.449 176.932 176.519 -0.060 0.000 1.342 936 W CA -0.189 57.180 57.345 0.041 0.000 1.218 936 W CB 0.859 30.376 29.460 0.095 0.000 1.205 936 W HN 0.287 nan 8.180 nan 0.000 0.551 937 L N 3.007 124.319 121.223 0.148 0.000 2.422 937 L HA 0.354 4.698 4.340 0.007 0.000 0.264 937 L C -0.469 176.464 176.870 0.107 0.000 0.984 937 L CA -1.339 53.528 54.840 0.045 0.000 0.819 937 L CB 1.886 43.916 42.059 -0.049 0.000 1.330 937 L HN 0.368 nan 8.230 nan 0.000 0.410 938 H N 1.629 120.828 119.070 0.216 0.000 2.652 938 H HA 0.365 4.925 4.556 0.006 0.000 0.349 938 H C -1.133 174.483 175.328 0.479 0.000 1.099 938 H CA 0.302 56.523 56.048 0.288 0.000 1.417 938 H CB 1.137 30.932 29.762 0.056 0.000 1.457 938 H HN 0.359 nan 8.280 nan 0.000 0.568 939 F N 3.094 123.302 119.950 0.429 0.000 2.556 939 F HA 0.505 5.035 4.527 0.005 0.000 0.314 939 F C -1.144 174.535 175.800 -0.203 0.000 1.106 939 F CA -0.938 57.059 58.000 -0.005 0.000 0.911 939 F CB 1.256 40.189 39.000 -0.112 0.000 1.190 939 F HN 0.637 nan 8.300 nan 0.000 0.448 940 R N 5.067 124.625 120.500 -1.570 0.000 2.566 940 R HA 0.646 4.990 4.340 0.007 0.000 0.271 940 R C -3.462 171.922 176.300 -1.526 0.000 1.071 940 R CA -1.991 53.111 56.100 -1.663 0.000 0.915 940 R CB 1.818 31.213 30.300 -1.509 0.000 1.228 940 R HN 0.318 nan 8.270 nan 0.000 0.449 941 P HA 0.176 nan 4.420 nan 0.000 0.279 941 P C -0.050 176.969 177.300 -0.468 0.000 1.239 941 P CA -0.610 62.103 63.100 -0.646 0.000 0.789 941 P CB 0.960 32.452 31.700 -0.346 0.000 0.933 942 L N 1.189 122.217 121.223 -0.324 0.000 2.316 942 L HA 0.225 4.569 4.340 0.007 0.000 0.207 942 L C 0.843 177.619 176.870 -0.156 0.000 1.070 942 L CA 0.531 55.233 54.840 -0.231 0.000 0.820 942 L CB 0.092 42.046 42.059 -0.175 0.000 0.992 942 L HN 0.174 nan 8.230 nan 0.000 0.466 957 W N 2.307 123.537 121.300 -0.116 0.000 2.251 957 W HA 0.380 5.043 4.660 0.005 0.000 0.327 957 W C 1.017 177.535 176.519 -0.002 0.000 1.361 957 W CA 0.409 57.694 57.345 -0.100 0.000 1.234 957 W CB 0.880 30.263 29.460 -0.127 0.000 1.212 957 W HN 0.291 nan 8.180 nan 0.000 0.557 958 K N 2.186 122.781 120.400 0.325 0.000 2.422 958 K HA 0.441 4.765 4.320 0.007 0.000 0.251 958 K C -0.987 175.884 176.600 0.453 0.000 0.933 958 K CA -1.184 55.306 56.287 0.338 0.000 0.798 958 K CB 1.879 34.534 32.500 0.258 0.000 1.238 958 K HN 0.455 nan 8.250 nan 0.000 0.428 959 Q N 3.301 123.352 119.800 0.419 0.000 2.288 959 Q HA 0.194 4.538 4.340 0.007 0.000 0.258 959 Q C -0.926 175.342 176.000 0.448 0.000 0.957 959 Q CA -0.221 55.802 55.803 0.367 0.000 0.919 959 Q CB 0.697 29.538 28.738 0.172 0.000 1.185 959 Q HN 0.526 nan 8.270 nan 0.000 0.408 960 M N 3.503 123.383 119.600 0.467 0.000 2.530 960 M HA 0.225 4.709 4.480 0.007 0.000 0.307 960 M C -1.210 175.286 176.300 0.327 0.000 1.161 960 M CA -0.800 54.741 55.300 0.401 0.000 0.903 960 M CB 1.517 34.221 32.600 0.173 0.000 1.711 960 M HN 0.624 nan 8.290 nan 0.000 0.451 961 Y N 1.753 121.964 120.300 -0.148 0.000 2.404 961 Y HA 0.466 5.021 4.550 0.009 0.000 0.344 961 Y C -0.724 175.107 175.900 -0.115 0.000 0.995 961 Y CA -0.242 57.526 58.100 -0.553 0.000 1.201 961 Y CB 0.653 38.501 38.460 -1.021 0.000 1.151 961 Y HN 0.385 nan 8.280 nan 0.000 0.517 962 V N 7.189 126.792 119.914 -0.518 0.000 2.513 962 V HA 0.483 4.607 4.120 0.007 0.000 0.299 962 V C -0.795 175.235 176.094 -0.107 0.000 1.035 962 V CA -0.860 61.285 62.300 -0.259 0.000 0.889 962 V CB 1.588 33.171 31.823 -0.401 0.000 0.988 962 V HN 0.523 nan 8.190 nan 0.000 0.440 963 V N 5.622 125.606 119.914 0.117 0.000 2.531 963 V HA 0.432 4.556 4.120 0.007 0.000 0.301 963 V C -0.645 175.621 176.094 0.287 0.000 1.034 963 V CA -0.597 61.834 62.300 0.220 0.000 0.865 963 V CB 1.819 33.810 31.823 0.280 0.000 0.995 963 V HN 0.668 nan 8.190 nan 0.000 0.424 964 L N 6.426 127.791 121.223 0.236 0.000 2.255 964 L HA 0.586 4.930 4.340 0.007 0.000 0.289 964 L C 0.033 176.984 176.870 0.136 0.000 1.046 964 L CA 0.255 55.212 54.840 0.196 0.000 0.816 964 L CB 0.549 42.695 42.059 0.144 0.000 1.197 964 L HN 0.578 nan 8.230 nan 0.000 0.427 965 R N 4.078 124.703 120.500 0.209 0.000 2.409 965 R HA 0.610 4.954 4.340 0.007 0.000 0.313 965 R C 0.626 176.969 176.300 0.071 0.000 0.953 965 R CA 0.001 56.173 56.100 0.120 0.000 0.849 965 R CB 1.532 31.887 30.300 0.092 0.000 1.171 965 R HN 0.954 nan 8.270 nan 0.000 0.458 966 G N 3.052 111.848 108.800 -0.007 0.000 2.602 966 G HA2 -0.382 3.582 3.960 0.007 0.000 0.310 966 G HA3 -0.382 3.582 3.960 0.007 0.000 0.310 966 G C 0.228 175.109 174.900 -0.031 0.000 1.183 966 G CA 0.538 45.589 45.100 -0.081 0.000 0.979 966 G HN 0.887 nan 8.290 nan 0.000 0.545 967 H N -0.151 118.945 119.070 0.043 0.000 2.467 967 H HA 0.636 5.196 4.556 0.006 0.000 0.275 967 H C -0.137 175.196 175.328 0.008 0.000 1.131 967 H CA 0.365 56.427 56.048 0.024 0.000 0.989 967 H CB -0.087 29.683 29.762 0.013 0.000 1.696 967 H HN 0.364 nan 8.280 nan 0.000 0.574 968 S N 1.666 117.359 115.700 -0.012 0.000 2.482 968 S HA 0.386 4.860 4.470 0.007 0.000 0.303 968 S C -0.640 173.892 174.600 -0.113 0.000 1.091 968 S CA -0.756 57.382 58.200 -0.102 0.000 1.057 968 S CB 2.447 65.520 63.200 -0.210 0.000 1.031 968 S HN 0.223 nan 8.310 nan 0.000 0.485 969 L N 3.543 124.631 121.223 -0.225 0.000 2.280 969 L HA 0.512 4.856 4.340 0.007 0.000 0.287 969 L C -1.763 174.913 176.870 -0.323 0.000 1.023 969 L CA -0.435 54.320 54.840 -0.142 0.000 0.819 969 L CB 0.218 42.222 42.059 -0.092 0.000 1.212 969 L HN 0.624 nan 8.230 nan 0.000 0.420 970 Y N 5.391 125.604 120.300 -0.144 0.000 2.331 970 Y HA 0.518 5.072 4.550 0.006 0.000 0.338 970 Y C -0.285 175.319 175.900 -0.493 0.000 0.976 970 Y CA -0.646 57.252 58.100 -0.338 0.000 1.137 970 Y CB 1.187 39.480 38.460 -0.278 0.000 1.172 970 Y HN 0.306 nan 8.280 nan 0.000 0.478 971 L N 5.477 126.423 121.223 -0.462 0.000 2.280 971 L HA 0.452 4.796 4.340 0.007 0.000 0.287 971 L C -1.267 175.326 176.870 -0.461 0.000 1.023 971 L CA -0.855 53.755 54.840 -0.385 0.000 0.819 971 L CB 0.649 42.488 42.059 -0.367 0.000 1.212 971 L HN 0.615 nan 8.230 nan 0.000 0.420 972 Y N 1.813 122.139 120.300 0.044 0.000 2.341 972 Y HA 0.270 4.824 4.550 0.006 0.000 0.338 972 Y C 1.048 177.009 175.900 0.101 0.000 0.965 972 Y CA -0.913 57.227 58.100 0.067 0.000 1.108 972 Y CB 1.914 40.416 38.460 0.069 0.000 1.180 972 Y HN 0.467 nan 8.280 nan 0.000 0.458 973 K N 0.372 120.926 120.400 0.256 0.000 2.152 973 K HA -0.156 4.169 4.320 0.007 0.000 0.206 973 K C -0.130 176.667 176.600 0.329 0.000 1.048 973 K CA 1.435 57.882 56.287 0.267 0.000 0.933 973 K CB 0.127 32.744 32.500 0.195 0.000 0.721 973 K HN 0.448 nan 8.250 nan 0.000 0.447 974 D N -0.087 120.468 120.400 0.258 0.000 2.549 974 D HA 0.088 4.733 4.640 0.007 0.000 0.251 974 D C 0.267 176.574 176.300 0.012 0.000 1.153 974 D CA -0.430 53.682 54.000 0.186 0.000 0.861 974 D CB 1.504 42.375 40.800 0.118 0.000 1.207 974 D HN -0.105 nan 8.370 nan 0.000 0.543 975 K N 3.367 123.679 120.400 -0.146 0.000 2.044 975 K HA -0.173 4.151 4.320 0.007 0.000 0.210 975 K C 1.596 177.939 176.600 -0.428 0.000 1.049 975 K CA 1.166 57.101 56.287 -0.586 0.000 0.927 975 K CB 0.167 32.084 32.500 -0.971 0.000 0.713 975 K HN 0.373 nan 8.250 nan 0.000 0.443 976 R N 0.376 120.737 120.500 -0.231 0.000 2.339 976 R HA -0.069 4.275 4.340 0.007 0.000 0.199 976 R C 0.243 176.436 176.300 -0.178 0.000 1.018 976 R CA 0.954 56.943 56.100 -0.186 0.000 1.036 976 R CB -0.065 30.174 30.300 -0.101 0.000 0.899 976 R HN 0.146 nan 8.270 nan 0.000 0.473 977 E N 2.112 122.191 120.200 -0.201 0.000 2.723 977 E HA 0.037 4.391 4.350 0.007 0.000 0.219 977 E C -0.223 176.117 176.600 -0.434 0.000 1.060 977 E CA -0.421 55.865 56.400 -0.189 0.000 1.291 977 E CB 0.132 29.801 29.700 -0.052 0.000 1.265 977 E HN 0.481 nan 8.360 nan 0.000 0.438 987 P HA 0.311 nan 4.420 nan 0.000 0.274 987 P C -0.700 176.432 177.300 -0.281 0.000 1.260 987 P CA -0.219 62.595 63.100 -0.476 0.000 0.793 987 P CB 0.698 31.740 31.700 -1.097 0.000 1.048 988 I N 0.284 120.707 120.570 -0.245 0.000 2.312 988 I HA 0.084 4.258 4.170 0.007 0.000 0.291 988 I C 0.965 177.034 176.117 -0.079 0.000 1.031 988 I CA -0.449 60.788 61.300 -0.104 0.000 1.293 988 I CB 1.048 39.037 38.000 -0.018 0.000 1.403 988 I HN 0.288 nan 8.210 nan 0.000 0.484 989 S N 5.496 121.180 115.700 -0.027 0.000 2.510 989 S HA 0.173 4.647 4.470 0.007 0.000 0.279 989 S C 0.655 175.287 174.600 0.054 0.000 1.284 989 S CA -0.654 57.573 58.200 0.045 0.000 1.059 989 S CB 0.598 63.836 63.200 0.064 0.000 0.901 989 S HN 0.520 nan 8.310 nan 0.000 0.491 990 V N 3.412 123.376 119.914 0.083 0.000 3.085 990 V HA 0.400 4.524 4.120 0.007 0.000 0.345 990 V C 1.295 177.413 176.094 0.039 0.000 1.397 990 V CA -0.191 62.150 62.300 0.067 0.000 1.165 990 V CB -0.499 31.369 31.823 0.076 0.000 1.153 990 V HN 0.701 nan 8.190 nan 0.000 0.495 991 N N 2.461 121.150 118.700 -0.018 0.000 2.120 991 N HA 0.071 4.815 4.740 0.007 0.000 0.188 991 N C 0.843 176.291 175.510 -0.104 0.000 1.024 991 N CA 1.589 54.529 53.050 -0.183 0.000 0.852 991 N CB 0.015 38.185 38.487 -0.528 0.000 1.003 991 N HN 0.761 nan 8.380 nan 0.000 0.424 992 A N -0.178 122.607 122.820 -0.059 0.000 2.328 992 A HA 0.578 4.902 4.320 0.007 0.000 0.318 992 A C -0.476 177.111 177.584 0.005 0.000 1.347 992 A CA -0.627 51.394 52.037 -0.028 0.000 0.842 992 A CB -0.063 18.920 19.000 -0.029 0.000 1.148 992 A HN 0.435 nan 8.150 nan 0.000 0.499 993 C N 1.265 120.575 119.300 0.017 0.000 3.241 993 C HA 0.831 5.295 4.460 0.007 0.000 0.312 993 C C -0.895 174.121 174.990 0.044 0.000 1.350 993 C CA -1.074 57.969 59.018 0.042 0.000 1.415 993 C CB 0.179 27.958 27.740 0.064 0.000 1.770 993 C HN 0.716 nan 8.230 nan 0.000 0.466 994 L N 2.019 123.277 121.223 0.059 0.000 2.322 994 L HA 0.746 5.090 4.340 0.007 0.000 0.279 994 L C -0.264 176.661 176.870 0.091 0.000 1.036 994 L CA -0.523 54.355 54.840 0.063 0.000 0.807 994 L CB 1.507 43.602 42.059 0.060 0.000 1.226 994 L HN 0.806 nan 8.230 nan 0.000 0.433 995 I N 1.872 122.493 120.570 0.085 0.000 2.644 995 I HA 0.481 4.655 4.170 0.007 0.000 0.291 995 I C -1.800 174.374 176.117 0.095 0.000 1.180 995 I CA -0.044 61.325 61.300 0.116 0.000 1.040 995 I CB 2.112 40.165 38.000 0.087 0.000 1.255 995 I HN 0.603 nan 8.210 nan 0.000 0.422 996 D N 5.546 126.023 120.400 0.128 0.000 2.665 996 D HA 0.451 5.095 4.640 0.007 0.000 0.287 996 D C -0.963 175.388 176.300 0.084 0.000 1.266 996 D CA -0.318 53.736 54.000 0.089 0.000 0.830 996 D CB 2.326 43.174 40.800 0.081 0.000 1.356 996 D HN 0.391 nan 8.370 nan 0.000 0.437 997 I N 1.096 121.648 120.570 -0.029 0.000 2.556 997 I HA 0.080 4.254 4.170 0.007 0.000 0.284 997 I C 0.866 176.728 176.117 -0.426 0.000 1.114 997 I CA 0.293 61.468 61.300 -0.209 0.000 1.418 997 I CB 0.980 38.770 38.000 -0.350 0.000 1.394 997 I HN 0.068 nan 8.210 nan 0.000 0.552 998 S N 5.151 120.688 115.700 -0.271 0.000 2.465 998 S HA 0.291 4.765 4.470 0.007 0.000 0.279 998 S C 0.440 174.862 174.600 -0.296 0.000 1.201 998 S CA -0.231 57.853 58.200 -0.194 0.000 1.053 998 S CB 0.261 63.449 63.200 -0.020 0.000 0.953 998 S HN 0.473 nan 8.310 nan 0.000 0.488 999 Y N 2.680 123.022 120.300 0.069 0.000 2.500 999 Y HA 0.151 4.701 4.550 -0.000 0.000 0.284 999 Y C 2.141 178.073 175.900 0.053 0.000 1.118 999 Y CA 0.347 58.480 58.100 0.055 0.000 1.241 999 Y CB 0.452 38.936 38.460 0.039 0.000 1.171 999 Y HN 0.787 nan 8.280 nan 0.000 0.540 1000 S N -2.075 113.743 115.700 0.196 0.000 2.911 1000 S HA 0.162 4.636 4.470 0.007 0.000 0.261 1000 S C 0.534 175.201 174.600 0.110 0.000 1.021 1000 S CA -0.335 57.950 58.200 0.142 0.000 1.222 1000 S CB 0.066 63.348 63.200 0.138 0.000 1.171 1000 S HN 0.116 nan 8.310 nan 0.000 0.669 1001 E N 1.738 121.998 120.200 0.099 0.000 2.285 1001 E HA 0.172 4.526 4.350 0.007 0.000 0.194 1001 E C 0.607 177.247 176.600 0.067 0.000 0.997 1001 E CA 0.804 57.245 56.400 0.067 0.000 0.845 1001 E CB 0.402 30.128 29.700 0.043 0.000 0.782 1001 E HN 0.501 nan 8.360 nan 0.000 0.491 1002 T N -0.963 113.651 114.554 0.100 0.000 2.923 1002 T HA 0.179 4.533 4.350 0.007 0.000 0.311 1002 T C -0.100 174.662 174.700 0.103 0.000 1.183 1002 T CA -0.869 61.317 62.100 0.143 0.000 1.020 1002 T CB 0.992 70.022 68.868 0.270 0.000 1.165 1002 T HN 0.003 nan 8.240 nan 0.000 0.482 1003 K N 2.517 122.969 120.400 0.086 0.000 2.418 1003 K HA 0.181 4.505 4.320 0.007 0.000 0.195 1003 K C 0.543 177.151 176.600 0.013 0.000 1.035 1003 K CA -0.113 56.203 56.287 0.047 0.000 1.003 1003 K CB 0.250 32.770 32.500 0.033 0.000 0.793 1003 K HN 0.381 nan 8.250 nan 0.000 0.494 1004 R N 1.801 122.295 120.500 -0.010 0.000 2.543 1004 R HA 0.134 4.478 4.340 0.007 0.000 0.277 1004 R C -0.161 176.110 176.300 -0.049 0.000 1.074 1004 R CA -0.388 55.654 56.100 -0.097 0.000 1.076 1004 R CB 0.492 30.622 30.300 -0.283 0.000 0.993 1004 R HN -0.121 nan 8.270 nan 0.000 0.459 1005 K N 1.842 122.212 120.400 -0.051 0.000 2.107 1005 K HA 0.113 4.437 4.320 0.007 0.000 0.251 1005 K C 0.272 176.865 176.600 -0.013 0.000 1.012 1005 K CA -0.299 55.980 56.287 -0.012 0.000 0.920 1005 K CB 0.385 32.886 32.500 0.002 0.000 1.033 1005 K HN 0.600 nan 8.250 nan 0.000 0.478 1006 N N -1.371 117.344 118.700 0.026 0.000 2.776 1006 N HA -0.169 4.575 4.740 0.007 0.000 0.250 1006 N C -1.105 174.460 175.510 0.091 0.000 1.112 1006 N CA 0.537 53.628 53.050 0.068 0.000 0.733 1006 N CB -1.741 36.789 38.487 0.072 0.000 1.097 1006 N HN 0.156 nan 8.380 nan 0.000 0.558 1007 V N 1.787 121.736 119.914 0.058 0.000 2.439 1007 V HA 0.581 4.705 4.120 0.007 0.000 0.282 1007 V C 0.413 176.582 176.094 0.126 0.000 1.039 1007 V CA -0.789 61.547 62.300 0.060 0.000 0.913 1007 V CB 0.794 32.659 31.823 0.070 0.000 0.983 1007 V HN 0.232 nan 8.190 nan 0.000 0.460 1008 F N 2.917 122.938 119.950 0.118 0.000 2.470 1008 F HA 0.775 5.309 4.527 0.012 0.000 0.329 1008 F C -0.122 175.769 175.800 0.151 0.000 1.072 1008 F CA -1.243 56.818 58.000 0.102 0.000 0.989 1008 F CB 1.062 40.127 39.000 0.109 0.000 1.193 1008 F HN 0.380 nan 8.300 nan 0.000 0.481 1009 R N 3.550 124.217 120.500 0.278 0.000 2.295 1009 R HA 0.609 4.953 4.340 0.007 0.000 0.324 1009 R C -1.968 174.501 176.300 0.282 0.000 0.968 1009 R CA -0.900 55.306 56.100 0.177 0.000 0.837 1009 R CB 1.394 31.754 30.300 0.100 0.000 1.133 1009 R HN 0.912 nan 8.270 nan 0.000 0.450 1010 L N 3.662 125.059 121.223 0.290 0.000 2.296 1010 L HA 0.476 4.820 4.340 0.007 0.000 0.286 1010 L C -1.148 175.831 176.870 0.182 0.000 1.023 1010 L CA 0.175 55.199 54.840 0.307 0.000 0.812 1010 L CB 2.164 44.504 42.059 0.469 0.000 1.223 1010 L HN 0.611 nan 8.230 nan 0.000 0.421 1011 T N 3.332 117.971 114.554 0.142 0.000 2.840 1011 T HA 0.675 5.029 4.350 0.007 0.000 0.287 1011 T C -0.169 174.581 174.700 0.083 0.000 0.991 1011 T CA -0.431 61.728 62.100 0.098 0.000 0.964 1011 T CB 1.350 70.268 68.868 0.084 0.000 0.954 1011 T HN 0.790 nan 8.240 nan 0.000 0.438 1012 T N -1.401 113.194 114.554 0.069 0.000 2.858 1012 T HA 0.492 4.846 4.350 0.007 0.000 0.285 1012 T C 1.689 176.411 174.700 0.036 0.000 1.052 1012 T CA -0.165 61.966 62.100 0.051 0.000 1.009 1012 T CB 1.135 70.034 68.868 0.052 0.000 1.241 1012 T HN 0.359 nan 8.240 nan 0.000 0.542 1013 S N -0.186 115.529 115.700 0.026 0.000 2.400 1013 S HA -0.121 4.353 4.470 0.007 0.000 0.232 1013 S C 1.056 175.666 174.600 0.016 0.000 1.025 1013 S CA 1.324 59.535 58.200 0.019 0.000 0.993 1013 S CB -0.579 62.629 63.200 0.012 0.000 0.808 1013 S HN 0.740 nan 8.310 nan 0.000 0.478 1014 D N 0.490 120.901 120.400 0.018 0.000 2.392 1014 D HA 0.240 4.884 4.640 0.007 0.000 0.206 1014 D C 0.735 177.045 176.300 0.016 0.000 1.046 1014 D CA 0.697 54.705 54.000 0.013 0.000 0.865 1014 D CB 1.090 41.896 40.800 0.010 0.000 0.969 1014 D HN 0.612 nan 8.370 nan 0.000 0.509 1015 C N -0.618 118.698 119.300 0.027 0.000 3.288 1015 C HA 0.745 5.209 4.460 0.007 0.000 0.318 1015 C C -1.106 173.905 174.990 0.034 0.000 1.356 1015 C CA -0.901 58.134 59.018 0.028 0.000 1.359 1015 C CB 2.234 30.001 27.740 0.046 0.000 1.688 1015 C HN 0.059 nan 8.230 nan 0.000 0.467 1016 E N 0.311 120.517 120.200 0.010 0.000 2.263 1016 E HA 0.753 5.107 4.350 0.007 0.000 0.268 1016 E C -0.621 175.941 176.600 -0.062 0.000 0.884 1016 E CA -0.328 56.075 56.400 0.004 0.000 0.766 1016 E CB 1.886 31.587 29.700 0.000 0.000 1.196 1016 E HN 1.341 nan 8.360 nan 0.000 0.416 1017 C N 2.043 121.301 119.300 -0.070 0.000 3.318 1017 C HA 0.702 5.166 4.460 0.007 0.000 0.322 1017 C C -1.296 173.511 174.990 -0.305 0.000 1.398 1017 C CA -1.087 57.773 59.018 -0.263 0.000 1.339 1017 C CB -0.034 27.551 27.740 -0.259 0.000 1.668 1017 C HN 0.693 nan 8.230 nan 0.000 0.462 1018 L N 0.973 121.869 121.223 -0.544 0.000 2.334 1018 L HA 0.742 5.086 4.340 0.007 0.000 0.276 1018 L C -0.954 175.574 176.870 -0.570 0.000 1.014 1018 L CA -0.249 54.347 54.840 -0.407 0.000 0.815 1018 L CB 1.370 43.267 42.059 -0.271 0.000 1.268 1018 L HN 0.645 nan 8.230 nan 0.000 0.428 1019 F N 0.804 120.527 119.950 -0.380 0.000 2.529 1019 F HA 0.397 4.928 4.527 0.007 0.000 0.320 1019 F C 0.032 175.605 175.800 -0.378 0.000 1.118 1019 F CA -0.509 57.225 58.000 -0.443 0.000 0.915 1019 F CB 1.993 40.325 39.000 -1.114 0.000 1.161 1019 F HN 0.395 nan 8.300 nan 0.000 0.445 1020 Q N 2.892 122.744 119.800 0.086 0.000 2.325 1020 Q HA 0.751 5.095 4.340 0.007 0.000 0.262 1020 Q C -0.874 175.159 176.000 0.055 0.000 0.968 1020 Q CA -0.660 55.145 55.803 0.003 0.000 0.877 1020 Q CB 1.653 30.288 28.738 -0.172 0.000 1.253 1020 Q HN 0.862 nan 8.270 nan 0.000 0.448 1021 A N 3.463 126.349 122.820 0.110 0.000 2.246 1021 A HA 0.219 4.543 4.320 0.007 0.000 0.291 1021 A C 0.739 178.409 177.584 0.143 0.000 1.103 1021 A CA -0.350 51.789 52.037 0.170 0.000 0.844 1021 A CB 0.545 19.730 19.000 0.308 0.000 1.136 1021 A HN 0.970 nan 8.150 nan 0.000 0.500 1022 E N -0.088 120.210 120.200 0.163 0.000 2.077 1022 E HA -0.131 4.223 4.350 0.007 0.000 0.193 1022 E C -0.240 176.420 176.600 0.100 0.000 0.989 1022 E CA 1.811 58.286 56.400 0.125 0.000 0.800 1022 E CB -0.030 29.751 29.700 0.135 0.000 0.746 1022 E HN 0.839 nan 8.360 nan 0.000 0.452 1023 D N -2.748 117.720 120.400 0.114 0.000 2.825 1023 D HA 0.093 4.737 4.640 0.007 0.000 0.327 1023 D C 0.627 176.990 176.300 0.104 0.000 1.277 1023 D CA -0.706 53.348 54.000 0.090 0.000 0.950 1023 D CB 0.431 41.276 40.800 0.074 0.000 1.438 1023 D HN -0.236 nan 8.370 nan 0.000 0.526 1024 R N -0.460 120.090 120.500 0.083 0.000 2.073 1024 R HA -0.131 4.213 4.340 0.007 0.000 0.234 1024 R C 0.650 177.004 176.300 0.089 0.000 1.134 1024 R CA 1.766 57.917 56.100 0.085 0.000 0.952 1024 R CB -0.360 29.980 30.300 0.067 0.000 0.850 1024 R HN 0.431 nan 8.270 nan 0.000 0.433 1025 D N 0.362 120.808 120.400 0.076 0.000 2.117 1025 D HA -0.159 4.485 4.640 0.007 0.000 0.197 1025 D C 1.484 177.832 176.300 0.081 0.000 0.987 1025 D CA 1.317 55.355 54.000 0.063 0.000 0.829 1025 D CB -0.442 40.386 40.800 0.045 0.000 0.961 1025 D HN 0.285 nan 8.370 nan 0.000 0.460 1026 D N -0.104 120.369 120.400 0.122 0.000 2.117 1026 D HA -0.133 4.511 4.640 0.007 0.000 0.197 1026 D C 2.061 178.546 176.300 0.307 0.000 0.987 1026 D CA 0.648 54.767 54.000 0.198 0.000 0.829 1026 D CB -0.151 40.790 40.800 0.236 0.000 0.961 1026 D HN 0.085 nan 8.370 nan 0.000 0.460 1027 M N -0.321 119.441 119.600 0.270 0.000 2.080 1027 M HA -0.174 4.310 4.480 0.007 0.000 0.260 1027 M C 1.941 178.343 176.300 0.170 0.000 1.068 1027 M CA 1.324 56.810 55.300 0.309 0.000 1.109 1027 M CB -0.104 32.651 32.600 0.259 0.000 1.342 1027 M HN 0.104 nan 8.290 nan 0.000 0.405 1028 L N -0.002 121.282 121.223 0.102 0.000 2.056 1028 L HA -0.131 4.213 4.340 0.007 0.000 0.207 1028 L C 2.806 179.669 176.870 -0.012 0.000 1.078 1028 L CA 1.074 55.934 54.840 0.032 0.000 0.749 1028 L CB -1.031 41.047 42.059 0.032 0.000 0.901 1028 L HN 0.389 nan 8.230 nan 0.000 0.433 1029 A N -0.379 122.436 122.820 -0.009 0.000 1.883 1029 A HA -0.256 4.068 4.320 0.007 0.000 0.217 1029 A C 1.960 179.443 177.584 -0.167 0.000 1.186 1029 A CA 1.728 53.706 52.037 -0.099 0.000 0.624 1029 A CB -1.061 17.862 19.000 -0.129 0.000 0.822 1029 A HN 0.507 nan 8.150 nan 0.000 0.444 1030 W N -0.166 121.033 121.300 -0.169 0.000 2.355 1030 W HA -0.103 4.559 4.660 0.004 0.000 0.309 1030 W C 2.144 178.366 176.519 -0.494 0.000 1.206 1030 W CA 1.183 58.343 57.345 -0.308 0.000 1.284 1030 W CB -0.303 28.975 29.460 -0.303 0.000 1.145 1030 W HN 0.264 nan 8.180 nan 0.000 0.502 1031 I N 0.322 120.711 120.570 -0.303 0.000 2.127 1031 I HA -0.390 3.784 4.170 0.007 0.000 0.241 1031 I C 2.512 178.533 176.117 -0.161 0.000 1.075 1031 I CA 1.711 62.820 61.300 -0.318 0.000 1.334 1031 I CB -0.657 37.222 38.000 -0.202 0.000 1.040 1031 I HN -0.057 nan 8.210 nan 0.000 0.405 1032 K N 0.408 120.738 120.400 -0.117 0.000 2.026 1032 K HA -0.183 4.141 4.320 0.007 0.000 0.208 1032 K C 2.070 178.614 176.600 -0.093 0.000 1.048 1032 K CA 2.083 58.318 56.287 -0.087 0.000 0.929 1032 K CB -0.102 32.352 32.500 -0.076 0.000 0.713 1032 K HN 0.262 nan 8.250 nan 0.000 0.439 1033 T N 1.585 116.062 114.554 -0.129 0.000 2.746 1033 T HA -0.090 4.264 4.350 0.007 0.000 0.267 1033 T C 1.863 176.517 174.700 -0.075 0.000 1.039 1033 T CA 1.407 63.427 62.100 -0.132 0.000 1.142 1033 T CB -0.146 68.577 68.868 -0.242 0.000 0.866 1033 T HN 0.190 nan 8.240 nan 0.000 0.444 1034 I N 1.088 121.623 120.570 -0.059 0.000 2.226 1034 I HA -0.244 3.930 4.170 0.007 0.000 0.245 1034 I C 2.842 178.951 176.117 -0.012 0.000 1.100 1034 I CA 1.430 62.721 61.300 -0.015 0.000 1.374 1034 I CB -0.447 37.537 38.000 -0.027 0.000 1.057 1034 I HN 0.312 nan 8.210 nan 0.000 0.413 1035 Q N 0.527 120.307 119.800 -0.034 0.000 2.061 1035 Q HA -0.256 4.088 4.340 0.007 0.000 0.204 1035 Q C 1.993 177.984 176.000 -0.014 0.000 0.984 1035 Q CA 1.660 57.451 55.803 -0.020 0.000 0.846 1035 Q CB -0.163 28.559 28.738 -0.028 0.000 0.902 1035 Q HN 0.529 nan 8.270 nan 0.000 0.421 1036 E N 0.126 120.312 120.200 -0.022 0.000 2.409 1036 E HA -0.108 4.246 4.350 0.007 0.000 0.198 1036 E C 1.878 178.478 176.600 0.001 0.000 1.024 1036 E CA 0.923 57.313 56.400 -0.017 0.000 0.861 1036 E CB 0.096 29.777 29.700 -0.032 0.000 0.788 1036 E HN 0.289 nan 8.360 nan 0.000 0.521 1037 S N -0.277 115.432 115.700 0.015 0.000 2.527 1037 S HA 0.020 4.494 4.470 0.007 0.000 0.222 1037 S C 1.121 175.774 174.600 0.089 0.000 0.985 1037 S CA -0.327 57.905 58.200 0.055 0.000 0.921 1037 S CB 0.356 63.597 63.200 0.069 0.000 0.772 1037 S HN -0.026 nan 8.310 nan 0.000 0.529 1038 S N 3.081 118.803 115.700 0.037 0.000 2.533 1038 S HA 0.197 4.671 4.470 0.007 0.000 0.282 1038 S C 0.952 175.546 174.600 -0.009 0.000 1.304 1038 S CA -0.310 57.884 58.200 -0.011 0.000 1.063 1038 S CB 0.100 63.283 63.200 -0.028 0.000 0.881 1038 S HN 0.705 nan 8.310 nan 0.000 0.493 1039 N N 5.044 123.718 118.700 -0.044 0.000 2.270 1039 N HA 0.089 4.833 4.740 0.007 0.000 0.198 1039 N C -0.077 175.409 175.510 -0.040 0.000 1.117 1039 N CA -0.029 53.011 53.050 -0.015 0.000 0.845 1039 N CB -0.312 38.192 38.487 0.028 0.000 0.980 1039 N HN 0.496 nan 8.380 nan 0.000 0.486 1040 L N 1.670 122.855 121.223 -0.063 0.000 2.453 1040 L HA 0.094 4.438 4.340 0.007 0.000 0.272 1040 L C 0.519 177.373 176.870 -0.027 0.000 1.182 1040 L CA -0.623 54.187 54.840 -0.051 0.000 0.858 1040 L CB 0.133 42.158 42.059 -0.056 0.000 1.120 1040 L HN 0.268 nan 8.230 nan 0.000 0.474 1041 N N 1.353 120.040 118.700 -0.021 0.000 2.327 1041 N HA -0.040 4.704 4.740 0.007 0.000 0.257 1041 N C 0.676 176.179 175.510 -0.012 0.000 1.281 1041 N CA -0.480 52.563 53.050 -0.013 0.000 0.942 1041 N CB 0.321 38.802 38.487 -0.009 0.000 1.199 1041 N HN 0.582 nan 8.380 nan 0.000 0.532 1042 E N -0.350 119.845 120.200 -0.008 0.000 2.097 1042 E HA -0.323 4.031 4.350 0.007 0.000 0.196 1042 E C 1.115 177.711 176.600 -0.006 0.000 1.000 1042 E CA 1.569 57.965 56.400 -0.006 0.000 0.804 1042 E CB -0.062 29.636 29.700 -0.004 0.000 0.740 1042 E HN 0.722 nan 8.360 nan 0.000 0.454 1043 E N 1.067 121.263 120.200 -0.006 0.000 2.031 1043 E HA -0.184 4.170 4.350 0.007 0.000 0.193 1043 E C 1.703 178.298 176.600 -0.007 0.000 0.994 1043 E CA 2.140 58.537 56.400 -0.005 0.000 0.800 1043 E CB -0.287 29.410 29.700 -0.005 0.000 0.752 1043 E HN 0.233 nan 8.360 nan 0.000 0.447 1044 D N -0.845 119.549 120.400 -0.011 0.000 2.183 1044 D HA -0.068 4.576 4.640 0.007 0.000 0.203 1044 D C 1.812 178.103 176.300 -0.015 0.000 0.969 1044 D CA 1.451 55.442 54.000 -0.014 0.000 0.842 1044 D CB -0.488 40.299 40.800 -0.021 0.000 0.957 1044 D HN 0.227 nan 8.370 nan 0.000 0.484 1045 T N -0.109 114.436 114.554 -0.015 0.000 2.708 1045 T HA -0.093 4.261 4.350 0.007 0.000 0.266 1045 T C 2.002 176.698 174.700 -0.006 0.000 1.037 1045 T CA 1.513 63.606 62.100 -0.012 0.000 1.146 1045 T CB -0.593 68.268 68.868 -0.011 0.000 0.865 1045 T HN 0.263 nan 8.240 nan 0.000 0.435 1046 G N 0.787 109.585 108.800 -0.004 0.000 2.408 1046 G HA2 -0.138 3.826 3.960 0.007 0.000 0.217 1046 G HA3 -0.138 3.826 3.960 0.007 0.000 0.217 1046 G C 1.696 176.596 174.900 0.000 0.000 1.150 1046 G CA 0.726 45.826 45.100 -0.001 0.000 0.776 1046 G HN 0.429 nan 8.290 nan 0.000 0.542 1047 V N 1.700 121.613 119.914 -0.002 0.000 2.307 1047 V HA -0.178 3.946 4.120 0.007 0.000 0.245 1047 V C 3.367 179.462 176.094 0.001 0.000 1.045 1047 V CA 2.482 64.781 62.300 -0.001 0.000 1.024 1047 V CB -0.932 30.890 31.823 -0.002 0.000 0.651 1047 V HN 0.643 nan 8.190 nan 0.000 0.449 1048 T N -1.455 113.098 114.554 -0.002 0.000 2.777 1048 T HA -0.198 4.156 4.350 0.007 0.000 0.266 1048 T C 1.784 176.488 174.700 0.006 0.000 1.040 1048 T CA 1.612 63.712 62.100 -0.000 0.000 1.141 1048 T CB -0.531 68.332 68.868 -0.007 0.000 0.868 1048 T HN 0.364 nan 8.240 nan 0.000 0.444 1049 N N 1.595 120.299 118.700 0.006 0.000 2.043 1049 N HA -0.108 4.636 4.740 0.007 0.000 0.193 1049 N C 1.998 177.516 175.510 0.012 0.000 1.037 1049 N CA 1.719 54.775 53.050 0.011 0.000 0.851 1049 N CB -0.569 37.923 38.487 0.009 0.000 1.027 1049 N HN 0.572 nan 8.380 nan 0.000 0.422 1050 R N 0.887 121.392 120.500 0.009 0.000 2.096 1050 R HA -0.154 4.190 4.340 0.007 0.000 0.240 1050 R C 1.049 177.357 176.300 0.013 0.000 1.139 1050 R CA 1.950 58.057 56.100 0.010 0.000 0.952 1050 R CB -0.129 30.175 30.300 0.007 0.000 0.854 1050 R HN 0.172 nan 8.270 nan 0.000 0.436 1051 D N 0.307 120.714 120.400 0.012 0.000 2.117 1051 D HA -0.119 4.525 4.640 0.007 0.000 0.198 1051 D C 2.045 178.356 176.300 0.020 0.000 0.982 1051 D CA 1.098 55.106 54.000 0.014 0.000 0.828 1051 D CB -0.118 40.688 40.800 0.011 0.000 0.967 1051 D HN 0.307 nan 8.370 nan 0.000 0.464 1052 L N 0.342 121.578 121.223 0.021 0.000 2.056 1052 L HA -0.089 4.255 4.340 0.007 0.000 0.207 1052 L C 2.492 179.383 176.870 0.035 0.000 1.078 1052 L CA 0.651 55.508 54.840 0.029 0.000 0.749 1052 L CB -0.263 41.815 42.059 0.031 0.000 0.901 1052 L HN -0.010 nan 8.230 nan 0.000 0.433 1053 I N -0.799 119.789 120.570 0.029 0.000 2.202 1053 I HA -0.264 3.910 4.170 0.007 0.000 0.242 1053 I C 2.638 178.774 176.117 0.033 0.000 1.091 1053 I CA 1.145 62.462 61.300 0.029 0.000 1.368 1053 I CB -0.299 37.713 38.000 0.019 0.000 1.058 1053 I HN 0.134 nan 8.210 nan 0.000 0.410 1054 S N 0.268 115.985 115.700 0.028 0.000 2.387 1054 S HA -0.250 4.224 4.470 0.007 0.000 0.230 1054 S C 2.077 176.699 174.600 0.037 0.000 1.035 1054 S CA 1.476 59.693 58.200 0.028 0.000 1.014 1054 S CB -0.407 62.805 63.200 0.021 0.000 0.836 1054 S HN 0.374 nan 8.310 nan 0.000 0.466 1055 R N 1.133 121.656 120.500 0.039 0.000 2.075 1055 R HA 0.007 4.351 4.340 0.007 0.000 0.232 1055 R C 2.514 178.856 176.300 0.070 0.000 1.126 1055 R CA 1.252 57.378 56.100 0.043 0.000 0.963 1055 R CB -0.179 30.142 30.300 0.035 0.000 0.858 1055 R HN 0.268 nan 8.270 nan 0.000 0.435 1056 R N 0.510 121.062 120.500 0.087 0.000 2.096 1056 R HA -0.108 4.236 4.340 0.007 0.000 0.235 1056 R C 2.206 178.624 176.300 0.197 0.000 1.127 1056 R CA 1.696 57.888 56.100 0.153 0.000 0.968 1056 R CB -0.272 30.100 30.300 0.120 0.000 0.861 1056 R HN 0.287 nan 8.270 nan 0.000 0.440 1057 I N 0.789 121.426 120.570 0.111 0.000 2.179 1057 I HA -0.315 3.859 4.170 0.007 0.000 0.242 1057 I C 2.553 178.738 176.117 0.113 0.000 1.088 1057 I CA 1.573 62.932 61.300 0.099 0.000 1.357 1057 I CB -0.328 37.703 38.000 0.051 0.000 1.051 1057 I HN 0.213 nan 8.210 nan 0.000 0.409 1058 K N 1.305 121.752 120.400 0.079 0.000 2.063 1058 K HA -0.227 4.097 4.320 0.007 0.000 0.208 1058 K C 1.964 178.595 176.600 0.052 0.000 1.048 1058 K CA 1.688 58.008 56.287 0.055 0.000 0.928 1058 K CB -0.051 32.469 32.500 0.035 0.000 0.713 1058 K HN 0.292 nan 8.250 nan 0.000 0.442 1059 E N -0.826 119.411 120.200 0.063 0.000 2.085 1059 E HA -0.214 4.140 4.350 0.007 0.000 0.194 1059 E C 1.862 178.423 176.600 -0.065 0.000 0.994 1059 E CA 1.627 58.025 56.400 -0.004 0.000 0.801 1059 E CB -0.123 29.576 29.700 -0.002 0.000 0.743 1059 E HN 0.431 nan 8.360 nan 0.000 0.453 1060 Y N 0.591 120.894 120.300 0.004 0.000 2.420 1060 Y HA -0.055 4.501 4.550 0.010 0.000 0.292 1060 Y C 2.096 177.998 175.900 0.004 0.000 1.119 1060 Y CA 0.480 58.583 58.100 0.005 0.000 1.229 1060 Y CB 0.122 38.588 38.460 0.010 0.000 1.026 1060 Y HN 0.017 nan 8.280 nan 0.000 0.554 1061 N N 0.226 119.004 118.700 0.131 0.000 2.084 1061 N HA -0.214 4.530 4.740 0.007 0.000 0.190 1061 N C 1.316 176.843 175.510 0.029 0.000 1.030 1061 N CA 1.281 54.372 53.050 0.069 0.000 0.849 1061 N CB -0.732 37.786 38.487 0.053 0.000 1.012 1061 N HN 0.397 nan 8.380 nan 0.000 0.423 1062 N N 0.618 119.323 118.700 0.008 0.000 2.485 1062 N HA -0.031 4.713 4.740 0.007 0.000 0.199 1062 N C 0.008 175.491 175.510 -0.045 0.000 1.236 1062 N CA -0.004 53.036 53.050 -0.017 0.000 0.852 1062 N CB 0.126 38.601 38.487 -0.020 0.000 1.018 1062 N HN 0.214 nan 8.380 nan 0.000 0.457 1063 L N 0.000 121.193 121.223 -0.050 0.000 2.949 1063 L HA 0.000 4.344 4.340 0.007 0.000 0.249 1063 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 1063 L CB 0.000 41.953 42.059 -0.176 0.000 0.961 1063 L HN 0.000 nan 8.230 nan 0.000 0.502