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 3lyi_1_B DATA FIRST_RESID 931 DATA SEQUENCE KVVWAKCSGY PSYPALIIDP KXXXXXXXXX XXXXPAPPLD VLKIGEHMQT DATA SEQUENCE KSDEKLFLVL FFDNKRSWQW LPKSKMVPLG IDETIDKLKM MEGRNSSIRK DATA SEQUENCE AVRIAFDRAM NHLSRVHG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 931 K C 0.000 176.539 176.600 -0.102 0.000 0.988 931 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 931 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 932 V N 4.072 123.932 119.914 -0.090 0.000 2.406 932 V HA 0.513 4.616 4.120 -0.028 0.000 0.272 932 V C -0.119 175.885 176.094 -0.150 0.000 1.043 932 V CA -0.363 61.861 62.300 -0.126 0.000 0.915 932 V CB 0.787 32.527 31.823 -0.139 0.000 0.988 932 V HN 0.234 nan 8.190 nan 0.000 0.466 933 V N 1.336 121.148 119.914 -0.170 0.000 3.130 933 V HA 0.679 4.782 4.120 -0.028 0.000 0.310 933 V C -1.423 174.578 176.094 -0.156 0.000 1.158 933 V CA -1.403 60.823 62.300 -0.123 0.000 1.029 933 V CB 2.015 33.800 31.823 -0.064 0.000 1.057 933 V HN 0.755 nan 8.190 nan 0.000 0.436 934 W N 1.466 122.788 121.300 0.037 0.000 2.332 934 W HA 0.773 5.419 4.660 -0.023 0.000 0.306 934 W C 0.326 176.898 176.519 0.089 0.000 1.149 934 W CA -0.027 57.366 57.345 0.079 0.000 1.271 934 W CB 1.526 31.033 29.460 0.078 0.000 1.243 934 W HN 0.960 nan 8.180 nan 0.000 0.459 935 A N 3.937 126.985 122.820 0.380 0.000 2.303 935 A HA 0.627 4.930 4.320 -0.028 0.000 0.320 935 A C -0.961 176.892 177.584 0.449 0.000 1.192 935 A CA -0.934 51.294 52.037 0.319 0.000 0.821 935 A CB 1.058 20.120 19.000 0.103 0.000 1.188 935 A HN 0.460 nan 8.150 nan 0.000 0.492 936 K N 1.927 122.527 120.400 0.333 0.000 2.265 936 K HA 0.566 4.869 4.320 -0.028 0.000 0.267 936 K C -1.194 175.572 176.600 0.276 0.000 0.994 936 K CA -0.092 56.369 56.287 0.290 0.000 0.860 936 K CB 0.528 33.148 32.500 0.200 0.000 1.099 936 K HN 0.647 nan 8.250 nan 0.000 0.448 937 C N 2.591 122.066 119.300 0.291 0.000 2.454 937 C HA 0.471 4.914 4.460 -0.028 0.000 0.336 937 C C -0.049 175.077 174.990 0.227 0.000 1.189 937 C CA -0.884 58.301 59.018 0.279 0.000 1.877 937 C CB 1.485 29.412 27.740 0.310 0.000 2.348 937 C HN 0.913 nan 8.230 nan 0.000 0.508 938 S N 1.292 117.086 115.700 0.157 0.000 2.626 938 S HA 0.329 4.782 4.470 -0.028 0.000 0.303 938 S C 1.249 175.792 174.600 -0.096 0.000 1.256 938 S CA 1.375 59.604 58.200 0.049 0.000 1.069 938 S CB -0.163 63.060 63.200 0.039 0.000 0.807 938 S HN 1.605 nan 8.310 nan 0.000 0.500 939 G N 2.324 111.032 108.800 -0.153 0.000 2.166 939 G HA2 -0.266 3.677 3.960 -0.028 0.000 0.260 939 G HA3 -0.266 3.677 3.960 -0.028 0.000 0.260 939 G C -0.310 174.267 174.900 -0.539 0.000 0.986 939 G CA 0.435 45.330 45.100 -0.343 0.000 0.683 939 G HN 0.631 nan 8.290 nan 0.000 0.527 940 Y N -0.020 120.290 120.300 0.016 0.000 2.570 940 Y HA 0.662 5.196 4.550 -0.027 0.000 0.345 940 Y C -1.929 174.007 175.900 0.061 0.000 1.014 940 Y CA -2.440 55.670 58.100 0.017 0.000 1.063 940 Y CB 1.794 40.235 38.460 -0.031 0.000 1.272 940 Y HN 0.001 nan 8.280 nan 0.000 0.477 941 P HA 0.214 nan 4.420 nan 0.000 0.278 941 P C -0.768 176.702 177.300 0.284 0.000 1.258 941 P CA -0.565 62.659 63.100 0.206 0.000 0.811 941 P CB 0.954 32.760 31.700 0.175 0.000 1.063 942 S N 0.439 116.273 115.700 0.222 0.000 2.558 942 S HA 0.059 4.512 4.470 -0.028 0.000 0.293 942 S C -0.380 174.560 174.600 0.566 0.000 1.292 942 S CA 0.540 58.939 58.200 0.331 0.000 1.063 942 S CB -0.657 62.621 63.200 0.131 0.000 0.831 942 S HN 0.430 nan 8.310 nan 0.000 0.499 943 Y N 3.212 123.849 120.300 0.561 0.000 2.457 943 Y HA 0.393 4.926 4.550 -0.028 0.000 0.343 943 Y C -2.735 173.435 175.900 0.450 0.000 0.994 943 Y CA -2.413 56.007 58.100 0.534 0.000 1.031 943 Y CB 1.765 40.463 38.460 0.396 0.000 1.246 943 Y HN 0.418 nan 8.280 nan 0.000 0.449 944 P HA 0.322 nan 4.420 nan 0.000 0.267 944 P C -1.237 176.180 177.300 0.194 0.000 1.205 944 P CA 0.451 63.431 63.100 -0.201 0.000 0.765 944 P CB 0.825 32.253 31.700 -0.454 0.000 0.828 945 A N 3.219 126.055 122.820 0.025 0.000 2.567 945 A HA 0.788 5.092 4.320 -0.028 0.000 0.289 945 A C -1.973 175.458 177.584 -0.256 0.000 1.177 945 A CA -0.531 51.357 52.037 -0.248 0.000 0.694 945 A CB 1.016 19.575 19.000 -0.735 0.000 1.292 945 A HN 0.461 nan 8.150 nan 0.000 0.425 946 L N 0.625 121.549 121.223 -0.498 0.000 2.409 946 L HA 0.652 4.975 4.340 -0.028 0.000 0.272 946 L C -1.087 175.580 176.870 -0.339 0.000 0.980 946 L CA -0.294 54.306 54.840 -0.399 0.000 0.826 946 L CB 1.291 43.016 42.059 -0.557 0.000 1.268 946 L HN 0.592 nan 8.230 nan 0.000 0.407 947 I N 5.816 126.247 120.570 -0.231 0.000 2.533 947 I HA 0.189 4.342 4.170 -0.028 0.000 0.284 947 I C -0.269 175.777 176.117 -0.118 0.000 1.109 947 I CA 0.291 61.487 61.300 -0.173 0.000 1.412 947 I CB 0.286 38.188 38.000 -0.163 0.000 1.396 947 I HN 0.341 nan 8.210 nan 0.000 0.543 948 I N 5.026 125.546 120.570 -0.083 0.000 2.474 948 I HA 0.213 4.366 4.170 -0.028 0.000 0.294 948 I C -0.319 175.810 176.117 0.020 0.000 1.005 948 I CA -0.648 60.643 61.300 -0.016 0.000 1.113 948 I CB 1.631 39.660 38.000 0.048 0.000 1.289 948 I HN 0.500 nan 8.210 nan 0.000 0.436 949 D N 8.140 128.572 120.400 0.053 0.000 2.313 949 D HA 0.329 4.952 4.640 -0.028 0.000 0.239 949 D C -1.488 174.871 176.300 0.097 0.000 1.142 949 D CA -1.688 52.370 54.000 0.097 0.000 0.847 949 D CB 1.498 42.352 40.800 0.090 0.000 1.082 949 D HN 0.169 nan 8.370 nan 0.000 0.480 950 P HA -0.181 nan 4.420 nan 0.000 0.219 950 P C -0.646 176.714 177.300 0.100 0.000 1.151 950 P CA 1.574 64.772 63.100 0.164 0.000 0.850 950 P CB 0.060 31.941 31.700 0.301 0.000 0.784 966 A N 3.432 126.363 122.820 0.186 0.000 2.340 966 A HA 0.675 4.978 4.320 -0.028 0.000 0.268 966 A C -2.005 175.601 177.584 0.037 0.000 1.100 966 A CA -1.010 51.110 52.037 0.138 0.000 0.803 966 A CB -0.125 18.906 19.000 0.052 0.000 1.043 966 A HN 0.330 nan 8.150 nan 0.000 0.488 967 P HA 0.292 nan 4.420 nan 0.000 0.271 967 P C -2.639 174.362 177.300 -0.499 0.000 1.220 967 P CA -0.780 61.841 63.100 -0.797 0.000 0.768 967 P CB -0.092 31.258 31.700 -0.584 0.000 0.848 968 P HA 0.191 nan 4.420 nan 0.000 0.274 968 P C 1.255 178.418 177.300 -0.228 0.000 1.237 968 P CA -0.389 62.534 63.100 -0.296 0.000 0.793 968 P CB 0.702 32.249 31.700 -0.254 0.000 0.977 969 L N 0.693 121.842 121.223 -0.125 0.000 2.079 969 L HA -0.187 4.136 4.340 -0.028 0.000 0.210 969 L C 1.996 178.828 176.870 -0.062 0.000 1.081 969 L CA 1.722 56.514 54.840 -0.079 0.000 0.752 969 L CB -0.855 41.173 42.059 -0.051 0.000 0.896 969 L HN 0.518 nan 8.230 nan 0.000 0.433 970 D N -0.021 120.340 120.400 -0.065 0.000 2.117 970 D HA -0.146 4.477 4.640 -0.028 0.000 0.198 970 D C 2.140 178.436 176.300 -0.006 0.000 0.982 970 D CA 1.136 55.115 54.000 -0.035 0.000 0.828 970 D CB -0.617 40.168 40.800 -0.025 0.000 0.967 970 D HN 0.215 nan 8.370 nan 0.000 0.464 971 V N 1.369 121.258 119.914 -0.042 0.000 2.324 971 V HA -0.263 3.840 4.120 -0.028 0.000 0.250 971 V C 2.815 179.073 176.094 0.273 0.000 1.060 971 V CA 1.485 63.819 62.300 0.056 0.000 1.042 971 V CB -0.604 31.060 31.823 -0.266 0.000 0.650 971 V HN 0.175 nan 8.190 nan 0.000 0.450 972 L N -0.572 120.734 121.223 0.138 0.000 2.217 972 L HA -0.122 4.201 4.340 -0.028 0.000 0.211 972 L C 2.443 179.313 176.870 0.000 0.000 1.107 972 L CA 1.279 56.228 54.840 0.183 0.000 0.783 972 L CB -0.490 41.623 42.059 0.090 0.000 0.919 972 L HN 0.239 nan 8.230 nan 0.000 0.442 973 K N 0.678 121.070 120.400 -0.015 0.000 2.116 973 K HA -0.092 4.211 4.320 -0.028 0.000 0.203 973 K C 1.897 178.451 176.600 -0.076 0.000 1.052 973 K CA 1.103 57.358 56.287 -0.054 0.000 0.952 973 K CB -0.176 32.301 32.500 -0.039 0.000 0.729 973 K HN 0.097 nan 8.250 nan 0.000 0.446 974 I N 0.243 120.785 120.570 -0.047 0.000 2.252 974 I HA -0.032 4.121 4.170 -0.028 0.000 0.245 974 I C 1.855 177.860 176.117 -0.187 0.000 1.102 974 I CA 1.674 62.952 61.300 -0.037 0.000 1.385 974 I CB -0.609 37.420 38.000 0.047 0.000 1.064 974 I HN 0.245 nan 8.210 nan 0.000 0.414 975 G N -0.448 108.033 108.800 -0.533 0.000 2.432 975 G HA2 -0.293 3.650 3.960 -0.028 0.000 0.219 975 G HA3 -0.293 3.650 3.960 -0.028 0.000 0.219 975 G C 1.596 175.972 174.900 -0.874 0.000 1.135 975 G CA 0.865 45.130 45.100 -1.391 0.000 0.767 975 G HN 0.514 nan 8.290 nan 0.000 0.550 976 E N -0.439 119.426 120.200 -0.559 0.000 2.077 976 E HA -0.212 4.121 4.350 -0.028 0.000 0.193 976 E C 2.122 178.604 176.600 -0.198 0.000 0.989 976 E CA 0.838 57.043 56.400 -0.325 0.000 0.800 976 E CB -0.281 29.302 29.700 -0.194 0.000 0.746 976 E HN 0.640 nan 8.360 nan 0.000 0.452 977 H N -0.095 118.844 119.070 -0.218 0.000 2.395 977 H HA -0.025 4.514 4.556 -0.028 0.000 0.299 977 H C 2.017 177.263 175.328 -0.137 0.000 1.070 977 H CA 1.160 57.122 56.048 -0.144 0.000 1.356 977 H CB 0.069 29.768 29.762 -0.104 0.000 1.401 977 H HN 0.216 nan 8.280 nan 0.000 0.524 978 M N 0.245 119.724 119.600 -0.202 0.000 2.229 978 M HA -0.143 4.321 4.480 -0.028 0.000 0.264 978 M C 2.406 178.576 176.300 -0.217 0.000 1.063 978 M CA 1.349 56.529 55.300 -0.199 0.000 1.114 978 M CB -0.088 32.453 32.600 -0.099 0.000 1.387 978 M HN 0.207 nan 8.290 nan 0.000 0.420 979 Q N 0.162 119.810 119.800 -0.253 0.000 2.224 979 Q HA -0.099 4.224 4.340 -0.028 0.000 0.203 979 Q C 1.576 177.468 176.000 -0.181 0.000 0.970 979 Q CA 1.722 57.399 55.803 -0.210 0.000 0.865 979 Q CB -0.213 28.376 28.738 -0.249 0.000 0.922 979 Q HN 0.446 nan 8.270 nan 0.000 0.445 980 T N -0.171 114.253 114.554 -0.216 0.000 2.849 980 T HA -0.114 4.219 4.350 -0.028 0.000 0.270 980 T C 1.168 175.768 174.700 -0.166 0.000 1.066 980 T CA 1.472 63.458 62.100 -0.189 0.000 1.130 980 T CB -0.039 68.690 68.868 -0.231 0.000 0.864 980 T HN 0.251 nan 8.240 nan 0.000 0.481 981 K N 0.804 121.094 120.400 -0.182 0.000 2.447 981 K HA 0.213 4.517 4.320 -0.028 0.000 0.205 981 K C 0.438 176.986 176.600 -0.086 0.000 1.059 981 K CA -0.115 56.093 56.287 -0.131 0.000 1.065 981 K CB 0.863 33.273 32.500 -0.149 0.000 0.885 981 K HN 0.291 nan 8.250 nan 0.000 0.545 982 S N -0.401 115.250 115.700 -0.082 0.000 2.593 982 S HA 0.224 4.677 4.470 -0.028 0.000 0.297 982 S C 0.251 174.826 174.600 -0.042 0.000 1.112 982 S CA -0.577 57.594 58.200 -0.048 0.000 1.043 982 S CB 2.020 65.200 63.200 -0.034 0.000 1.054 982 S HN -0.056 nan 8.310 nan 0.000 0.516 983 D N 1.324 121.711 120.400 -0.022 0.000 2.084 983 D HA 0.047 4.670 4.640 -0.028 0.000 0.199 983 D C 0.832 177.122 176.300 -0.018 0.000 0.981 983 D CA 1.525 55.515 54.000 -0.017 0.000 0.841 983 D CB -0.090 40.708 40.800 -0.004 0.000 0.997 983 D HN 0.901 nan 8.370 nan 0.000 0.454 984 E N -0.031 120.166 120.200 -0.005 0.000 2.314 984 E HA 0.244 4.578 4.350 -0.028 0.000 0.262 984 E C -0.271 176.300 176.600 -0.048 0.000 1.093 984 E CA -0.931 55.465 56.400 -0.005 0.000 0.908 984 E CB 0.859 30.580 29.700 0.034 0.000 1.091 984 E HN -0.318 nan 8.360 nan 0.000 0.425 985 K N 1.672 122.010 120.400 -0.103 0.000 2.416 985 K HA 0.138 4.441 4.320 -0.028 0.000 0.283 985 K C -0.908 175.474 176.600 -0.364 0.000 1.037 985 K CA 0.032 56.157 56.287 -0.270 0.000 0.995 985 K CB 0.118 32.371 32.500 -0.412 0.000 0.938 985 K HN 0.490 nan 8.250 nan 0.000 0.475 986 L N 5.784 126.869 121.223 -0.230 0.000 2.305 986 L HA 0.347 4.670 4.340 -0.028 0.000 0.281 986 L C -0.283 176.566 176.870 -0.034 0.000 1.085 986 L CA -0.511 54.323 54.840 -0.010 0.000 0.813 986 L CB 0.283 42.444 42.059 0.168 0.000 1.157 986 L HN 0.483 nan 8.230 nan 0.000 0.436 987 F N 2.763 122.882 119.950 0.283 0.000 2.470 987 F HA 0.451 4.962 4.527 -0.026 0.000 0.329 987 F C 0.019 175.781 175.800 -0.064 0.000 1.072 987 F CA -0.862 57.235 58.000 0.162 0.000 0.989 987 F CB 1.531 40.564 39.000 0.056 0.000 1.193 987 F HN 0.197 nan 8.300 nan 0.000 0.481 988 L N 4.015 125.094 121.223 -0.240 0.000 2.276 988 L HA 0.681 5.004 4.340 -0.028 0.000 0.286 988 L C -0.655 176.017 176.870 -0.329 0.000 1.061 988 L CA -0.651 53.733 54.840 -0.761 0.000 0.807 988 L CB 0.790 42.109 42.059 -1.234 0.000 1.177 988 L HN 0.416 nan 8.230 nan 0.000 0.429 989 V N 4.103 123.828 119.914 -0.315 0.000 2.581 989 V HA 0.554 4.657 4.120 -0.028 0.000 0.303 989 V C -0.686 175.140 176.094 -0.448 0.000 1.041 989 V CA -0.889 61.175 62.300 -0.393 0.000 0.907 989 V CB 1.831 33.317 31.823 -0.562 0.000 0.994 989 V HN 0.752 nan 8.190 nan 0.000 0.442 990 L N 4.858 125.709 121.223 -0.620 0.000 2.295 990 L HA 0.576 4.899 4.340 -0.028 0.000 0.281 990 L C -0.937 175.455 176.870 -0.797 0.000 1.018 990 L CA -0.253 54.080 54.840 -0.847 0.000 0.841 990 L CB 0.902 42.369 42.059 -0.986 0.000 1.218 990 L HN 0.769 nan 8.230 nan 0.000 0.424 991 F N 3.991 123.626 119.950 -0.526 0.000 2.459 991 F HA 0.090 4.601 4.527 -0.027 0.000 0.346 991 F C 0.835 176.434 175.800 -0.335 0.000 1.128 991 F CA 0.131 57.955 58.000 -0.293 0.000 1.268 991 F CB 0.391 39.278 39.000 -0.188 0.000 1.161 991 F HN 0.369 nan 8.300 nan 0.000 0.583 992 F N 1.377 121.423 119.950 0.159 0.000 2.811 992 F HA 0.050 4.559 4.527 -0.031 0.000 0.292 992 F C 0.752 176.691 175.800 0.233 0.000 1.240 992 F CA -0.563 57.480 58.000 0.072 0.000 1.422 992 F CB -1.090 37.866 39.000 -0.074 0.000 1.045 992 F HN 0.319 nan 8.300 nan 0.000 0.512 993 D N -1.834 118.780 120.400 0.355 0.000 2.340 993 D HA 0.076 4.699 4.640 -0.028 0.000 0.251 993 D C 0.663 177.003 176.300 0.065 0.000 1.080 993 D CA -0.494 53.632 54.000 0.210 0.000 0.971 993 D CB 0.487 41.241 40.800 -0.077 0.000 1.137 993 D HN 0.080 nan 8.370 nan 0.000 0.475 994 N N -0.377 118.351 118.700 0.047 0.000 2.149 994 N HA -0.157 4.566 4.740 -0.028 0.000 0.188 994 N C 1.118 176.620 175.510 -0.014 0.000 1.019 994 N CA 1.073 54.136 53.050 0.021 0.000 0.857 994 N CB 0.064 38.566 38.487 0.025 0.000 0.997 994 N HN 0.336 nan 8.380 nan 0.000 0.426 995 K N 0.781 121.157 120.400 -0.041 0.000 2.486 995 K HA 0.093 4.396 4.320 -0.028 0.000 0.194 995 K C -0.192 176.363 176.600 -0.075 0.000 1.033 995 K CA 0.130 56.390 56.287 -0.044 0.000 1.004 995 K CB 0.069 32.539 32.500 -0.050 0.000 0.798 995 K HN 0.186 nan 8.250 nan 0.000 0.495 996 R N 1.547 121.970 120.500 -0.129 0.000 3.079 996 R HA -0.102 4.222 4.340 -0.028 0.000 0.254 996 R C -0.782 175.286 176.300 -0.385 0.000 0.900 996 R CA 0.292 56.227 56.100 -0.274 0.000 0.641 996 R CB -2.240 27.877 30.300 -0.305 0.000 1.307 996 R HN 0.087 nan 8.270 nan 0.000 0.477 997 S N 0.486 116.035 115.700 -0.252 0.000 2.576 997 S HA 0.317 4.770 4.470 -0.028 0.000 0.276 997 S C 0.040 174.561 174.600 -0.132 0.000 1.339 997 S CA -0.191 57.917 58.200 -0.155 0.000 1.039 997 S CB 0.442 63.498 63.200 -0.241 0.000 0.902 997 S HN 0.328 nan 8.310 nan 0.000 0.516 998 W N 1.103 122.449 121.300 0.077 0.000 2.666 998 W HA 0.692 5.335 4.660 -0.028 0.000 0.334 998 W C 0.319 176.902 176.519 0.105 0.000 1.051 998 W CA -0.569 56.809 57.345 0.055 0.000 1.224 998 W CB 0.777 30.213 29.460 -0.040 0.000 1.405 998 W HN 0.352 nan 8.180 nan 0.000 0.513 999 Q N 0.505 120.488 119.800 0.305 0.000 2.590 999 Q HA 0.324 4.648 4.340 -0.028 0.000 0.295 999 Q C -1.918 174.100 176.000 0.031 0.000 0.973 999 Q CA -1.050 54.903 55.803 0.249 0.000 0.768 999 Q CB 2.268 31.208 28.738 0.337 0.000 1.479 999 Q HN 0.653 nan 8.270 nan 0.000 0.419 1000 W N 1.787 123.202 121.300 0.192 0.000 2.361 1000 W HA 0.679 5.324 4.660 -0.025 0.000 0.314 1000 W C -0.447 176.158 176.519 0.143 0.000 1.041 1000 W CA -0.174 57.258 57.345 0.146 0.000 1.241 1000 W CB 0.820 30.336 29.460 0.094 0.000 1.279 1000 W HN 0.244 nan 8.180 nan 0.000 0.436 1001 L N 6.027 127.446 121.223 0.326 0.000 2.401 1001 L HA 0.569 4.892 4.340 -0.028 0.000 0.266 1001 L C -2.053 174.982 176.870 0.275 0.000 0.991 1001 L CA -2.372 52.629 54.840 0.269 0.000 0.818 1001 L CB 2.741 44.942 42.059 0.237 0.000 1.321 1001 L HN 0.071 nan 8.230 nan 0.000 0.413 1002 P HA 0.071 nan 4.420 nan 0.000 0.274 1002 P C -0.077 177.393 177.300 0.284 0.000 1.237 1002 P CA -0.541 62.685 63.100 0.210 0.000 0.793 1002 P CB 1.203 32.985 31.700 0.137 0.000 0.977 1003 K N 2.456 123.074 120.400 0.364 0.000 2.097 1003 K HA -0.276 4.027 4.320 -0.028 0.000 0.214 1003 K C 1.882 178.586 176.600 0.173 0.000 1.052 1003 K CA 2.997 59.463 56.287 0.298 0.000 0.932 1003 K CB -1.345 31.335 32.500 0.301 0.000 0.716 1003 K HN 0.452 nan 8.250 nan 0.000 0.455 1004 S N -0.321 115.468 115.700 0.149 0.000 2.419 1004 S HA -0.105 4.348 4.470 -0.028 0.000 0.235 1004 S C 1.239 175.908 174.600 0.116 0.000 1.019 1004 S CA 0.956 59.223 58.200 0.112 0.000 0.982 1004 S CB -0.256 63.001 63.200 0.095 0.000 0.789 1004 S HN 0.286 nan 8.310 nan 0.000 0.490 1005 K N 0.779 121.263 120.400 0.141 0.000 2.469 1005 K HA 0.407 4.710 4.320 -0.028 0.000 0.201 1005 K C -0.108 176.588 176.600 0.160 0.000 1.028 1005 K CA 0.155 56.533 56.287 0.152 0.000 1.170 1005 K CB -0.162 32.442 32.500 0.173 0.000 0.874 1005 K HN 0.540 nan 8.250 nan 0.000 0.507 1006 M N 0.397 120.079 119.600 0.136 0.000 2.464 1006 M HA 0.358 4.821 4.480 -0.028 0.000 0.308 1006 M C -0.975 175.395 176.300 0.117 0.000 1.127 1006 M CA -0.923 54.450 55.300 0.121 0.000 0.913 1006 M CB 2.862 35.498 32.600 0.061 0.000 1.689 1006 M HN -0.360 nan 8.290 nan 0.000 0.445 1007 V N 2.623 122.637 119.914 0.166 0.000 2.686 1007 V HA 0.442 4.545 4.120 -0.028 0.000 0.306 1007 V C -2.505 173.713 176.094 0.207 0.000 1.065 1007 V CA -1.800 60.608 62.300 0.179 0.000 0.894 1007 V CB 2.101 34.048 31.823 0.208 0.000 1.004 1007 V HN 0.624 nan 8.190 nan 0.000 0.424 1008 P HA 0.129 nan 4.420 nan 0.000 0.264 1008 P C -0.671 176.718 177.300 0.148 0.000 1.183 1008 P CA 0.210 63.361 63.100 0.086 0.000 0.763 1008 P CB 0.546 32.280 31.700 0.056 0.000 0.807 1009 L N 2.350 123.570 121.223 -0.006 0.000 2.325 1009 L HA 0.626 4.949 4.340 -0.028 0.000 0.278 1009 L C 1.004 177.857 176.870 -0.028 0.000 1.023 1009 L CA 0.091 54.877 54.840 -0.090 0.000 0.811 1009 L CB 0.803 42.531 42.059 -0.553 0.000 1.249 1009 L HN 0.684 nan 8.230 nan 0.000 0.431 1010 G N 4.073 112.947 108.800 0.124 0.000 2.143 1010 G HA2 -0.244 3.699 3.960 -0.028 0.000 0.248 1010 G HA3 -0.244 3.699 3.960 -0.028 0.000 0.248 1010 G C 0.446 175.387 174.900 0.068 0.000 0.991 1010 G CA 0.374 45.517 45.100 0.071 0.000 0.689 1010 G HN 0.478 nan 8.290 nan 0.000 0.522 1011 I N -0.238 120.392 120.570 0.100 0.000 3.565 1011 I HA 0.240 4.394 4.170 -0.028 0.000 0.287 1011 I C 0.444 176.608 176.117 0.078 0.000 1.193 1011 I CA 0.757 62.098 61.300 0.068 0.000 1.402 1011 I CB 0.225 38.259 38.000 0.056 0.000 1.284 1011 I HN 0.199 nan 8.210 nan 0.000 0.454 1012 D N 1.572 122.038 120.400 0.109 0.000 2.453 1012 D HA 0.070 4.693 4.640 -0.028 0.000 0.238 1012 D C 1.029 177.390 176.300 0.103 0.000 1.088 1012 D CA -0.125 53.927 54.000 0.088 0.000 0.854 1012 D CB 1.513 42.355 40.800 0.069 0.000 1.076 1012 D HN 0.208 nan 8.370 nan 0.000 0.533 1013 E N 2.143 122.392 120.200 0.081 0.000 2.160 1013 E HA -0.210 4.123 4.350 -0.028 0.000 0.195 1013 E C 0.519 177.134 176.600 0.024 0.000 0.991 1013 E CA 1.334 57.775 56.400 0.069 0.000 0.810 1013 E CB 0.297 30.028 29.700 0.052 0.000 0.742 1013 E HN 0.475 nan 8.360 nan 0.000 0.466 1014 T N 1.132 115.693 114.554 0.012 0.000 2.777 1014 T HA -0.082 4.251 4.350 -0.028 0.000 0.266 1014 T C 1.916 176.590 174.700 -0.042 0.000 1.040 1014 T CA 1.135 63.225 62.100 -0.017 0.000 1.141 1014 T CB -0.151 68.709 68.868 -0.013 0.000 0.868 1014 T HN 0.194 nan 8.240 nan 0.000 0.444 1015 I N 0.820 121.378 120.570 -0.020 0.000 2.500 1015 I HA -0.106 4.047 4.170 -0.028 0.000 0.252 1015 I C 1.817 177.856 176.117 -0.130 0.000 1.142 1015 I CA 1.046 62.307 61.300 -0.066 0.000 1.451 1015 I CB -0.001 37.990 38.000 -0.015 0.000 1.093 1015 I HN 0.037 nan 8.210 nan 0.000 0.430 1016 D N 1.065 121.482 120.400 0.028 0.000 2.104 1016 D HA -0.183 4.440 4.640 -0.028 0.000 0.194 1016 D C 2.077 178.248 176.300 -0.214 0.000 0.994 1016 D CA 1.108 55.158 54.000 0.083 0.000 0.830 1016 D CB -0.177 40.756 40.800 0.221 0.000 0.959 1016 D HN 0.217 nan 8.370 nan 0.000 0.452 1017 K N 0.401 120.693 120.400 -0.180 0.000 2.097 1017 K HA -0.065 4.238 4.320 -0.028 0.000 0.205 1017 K C 2.193 178.662 176.600 -0.219 0.000 1.050 1017 K CA 0.192 56.361 56.287 -0.197 0.000 0.938 1017 K CB -0.759 31.668 32.500 -0.123 0.000 0.718 1017 K HN 0.162 nan 8.250 nan 0.000 0.442 1018 L N 1.642 122.733 121.223 -0.220 0.000 2.141 1018 L HA -0.091 4.232 4.340 -0.028 0.000 0.209 1018 L C 2.060 178.736 176.870 -0.323 0.000 1.094 1018 L CA 1.606 56.314 54.840 -0.220 0.000 0.763 1018 L CB -0.098 41.854 42.059 -0.179 0.000 0.908 1018 L HN 0.025 nan 8.230 nan 0.000 0.437 1019 K N -1.122 118.950 120.400 -0.547 0.000 2.116 1019 K HA -0.016 4.287 4.320 -0.028 0.000 0.203 1019 K C 1.935 178.141 176.600 -0.658 0.000 1.052 1019 K CA 1.136 56.914 56.287 -0.849 0.000 0.952 1019 K CB -0.162 31.174 32.500 -1.941 0.000 0.729 1019 K HN 0.362 nan 8.250 nan 0.000 0.446 1020 M N 0.116 119.416 119.600 -0.501 0.000 2.630 1020 M HA -0.011 4.452 4.480 -0.028 0.000 0.254 1020 M C 1.340 177.549 176.300 -0.151 0.000 1.092 1020 M CA 0.750 55.913 55.300 -0.230 0.000 1.087 1020 M CB 0.092 32.569 32.600 -0.205 0.000 1.453 1020 M HN -0.020 nan 8.290 nan 0.000 0.509 1021 M N -0.993 118.503 119.600 -0.172 0.000 2.502 1021 M HA 0.034 4.497 4.480 -0.028 0.000 0.243 1021 M C 1.368 177.617 176.300 -0.085 0.000 1.130 1021 M CA 0.846 56.080 55.300 -0.110 0.000 1.055 1021 M CB -0.570 31.965 32.600 -0.108 0.000 1.457 1021 M HN 0.241 nan 8.290 nan 0.000 0.488 1022 E N 0.294 120.432 120.200 -0.102 0.000 2.204 1022 E HA -0.020 4.313 4.350 -0.028 0.000 0.194 1022 E C 1.017 177.611 176.600 -0.010 0.000 0.989 1022 E CA 0.278 56.641 56.400 -0.061 0.000 0.824 1022 E CB 0.004 29.662 29.700 -0.069 0.000 0.756 1022 E HN 0.453 nan 8.360 nan 0.000 0.477 1023 G N 1.324 110.129 108.800 0.008 0.000 2.353 1023 G HA2 -0.105 3.838 3.960 -0.028 0.000 0.239 1023 G HA3 -0.105 3.838 3.960 -0.028 0.000 0.239 1023 G C 0.635 175.549 174.900 0.023 0.000 1.295 1023 G CA -0.171 44.953 45.100 0.039 0.000 0.884 1023 G HN 0.279 nan 8.290 nan 0.000 0.537 1024 R N 0.886 121.404 120.500 0.029 0.000 2.307 1024 R HA 0.082 4.405 4.340 -0.028 0.000 0.199 1024 R C 0.483 176.792 176.300 0.015 0.000 1.000 1024 R CA 0.723 56.832 56.100 0.016 0.000 1.023 1024 R CB -0.185 30.123 30.300 0.014 0.000 0.908 1024 R HN 0.594 nan 8.270 nan 0.000 0.473 1025 N N -1.940 116.774 118.700 0.023 0.000 3.039 1025 N HA 0.022 4.745 4.740 -0.028 0.000 0.257 1025 N C -0.292 175.233 175.510 0.024 0.000 1.497 1025 N CA -0.604 52.458 53.050 0.020 0.000 0.861 1025 N CB 0.986 39.485 38.487 0.020 0.000 1.479 1025 N HN -0.164 nan 8.380 nan 0.000 0.547 1026 S N -0.850 114.862 115.700 0.021 0.000 2.406 1026 S HA -0.014 4.439 4.470 -0.028 0.000 0.228 1026 S C 1.221 175.840 174.600 0.031 0.000 1.020 1026 S CA 1.367 59.580 58.200 0.021 0.000 0.965 1026 S CB -0.631 62.579 63.200 0.016 0.000 0.798 1026 S HN 0.522 nan 8.310 nan 0.000 0.488 1027 S N 1.280 117.001 115.700 0.035 0.000 2.383 1027 S HA 0.044 4.498 4.470 -0.028 0.000 0.227 1027 S C 1.673 176.309 174.600 0.061 0.000 1.026 1027 S CA 1.233 59.459 58.200 0.043 0.000 0.981 1027 S CB -0.313 62.911 63.200 0.040 0.000 0.818 1027 S HN 0.514 nan 8.310 nan 0.000 0.472 1028 I N 1.047 121.658 120.570 0.067 0.000 2.193 1028 I HA -0.136 4.017 4.170 -0.028 0.000 0.240 1028 I C 2.661 178.838 176.117 0.101 0.000 1.084 1028 I CA 1.055 62.413 61.300 0.097 0.000 1.365 1028 I CB -0.291 37.767 38.000 0.098 0.000 1.064 1028 I HN 0.145 nan 8.210 nan 0.000 0.410 1029 R N 1.167 121.708 120.500 0.068 0.000 2.091 1029 R HA -0.202 4.121 4.340 -0.028 0.000 0.238 1029 R C 2.680 179.011 176.300 0.052 0.000 1.136 1029 R CA 2.012 58.142 56.100 0.051 0.000 0.959 1029 R CB -0.615 29.698 30.300 0.021 0.000 0.856 1029 R HN 0.361 nan 8.270 nan 0.000 0.437 1030 K N 0.908 121.338 120.400 0.050 0.000 2.032 1030 K HA -0.070 4.233 4.320 -0.028 0.000 0.209 1030 K C 2.111 178.750 176.600 0.065 0.000 1.048 1030 K CA 1.691 58.008 56.287 0.049 0.000 0.927 1030 K CB -1.014 31.512 32.500 0.043 0.000 0.712 1030 K HN 0.376 nan 8.250 nan 0.000 0.441 1031 A N 0.407 123.280 122.820 0.089 0.000 1.930 1031 A HA 0.096 4.399 4.320 -0.028 0.000 0.217 1031 A C 2.589 180.242 177.584 0.115 0.000 1.175 1031 A CA 1.569 53.678 52.037 0.120 0.000 0.627 1031 A CB -0.361 18.735 19.000 0.160 0.000 0.815 1031 A HN 0.295 nan 8.150 nan 0.000 0.443 1032 V N 0.376 120.351 119.914 0.103 0.000 2.295 1032 V HA -0.269 3.835 4.120 -0.028 0.000 0.246 1032 V C 2.686 178.799 176.094 0.033 0.000 1.049 1032 V CA 2.410 64.712 62.300 0.003 0.000 1.024 1032 V CB -0.821 31.059 31.823 0.095 0.000 0.648 1032 V HN 0.748 nan 8.190 nan 0.000 0.447 1033 R N 0.593 121.135 120.500 0.070 0.000 2.105 1033 R HA -0.135 4.188 4.340 -0.028 0.000 0.239 1033 R C 2.000 178.361 176.300 0.102 0.000 1.135 1033 R CA 1.900 58.055 56.100 0.091 0.000 0.967 1033 R CB -0.616 29.715 30.300 0.050 0.000 0.861 1033 R HN 0.510 nan 8.270 nan 0.000 0.442 1034 I N 0.530 121.136 120.570 0.060 0.000 2.202 1034 I HA -0.198 3.955 4.170 -0.028 0.000 0.242 1034 I C 2.446 178.563 176.117 0.000 0.000 1.091 1034 I CA 1.324 62.647 61.300 0.039 0.000 1.368 1034 I CB -0.495 37.533 38.000 0.047 0.000 1.058 1034 I HN 0.373 nan 8.210 nan 0.000 0.410 1035 A N 0.549 123.356 122.820 -0.021 0.000 1.933 1035 A HA -0.261 4.042 4.320 -0.028 0.000 0.218 1035 A C 2.241 179.687 177.584 -0.230 0.000 1.175 1035 A CA 1.448 53.424 52.037 -0.102 0.000 0.628 1035 A CB -0.975 17.866 19.000 -0.265 0.000 0.814 1035 A HN 0.480 nan 8.150 nan 0.000 0.444 1036 F N 1.133 120.900 119.950 -0.305 0.000 2.134 1036 F HA -0.164 4.350 4.527 -0.022 0.000 0.299 1036 F C 1.698 177.316 175.800 -0.304 0.000 1.097 1036 F CA 1.989 59.777 58.000 -0.353 0.000 1.264 1036 F CB -0.163 38.739 39.000 -0.164 0.000 1.001 1036 F HN 0.220 nan 8.300 nan 0.000 0.479 1037 D N 0.135 120.452 120.400 -0.138 0.000 2.117 1037 D HA -0.148 4.475 4.640 -0.028 0.000 0.197 1037 D C 2.421 178.532 176.300 -0.315 0.000 0.987 1037 D CA 1.226 55.106 54.000 -0.199 0.000 0.829 1037 D CB -0.295 40.478 40.800 -0.045 0.000 0.961 1037 D HN 0.299 nan 8.370 nan 0.000 0.460 1038 R N 0.334 120.649 120.500 -0.308 0.000 2.081 1038 R HA -0.028 4.295 4.340 -0.028 0.000 0.235 1038 R C 2.237 178.122 176.300 -0.691 0.000 1.131 1038 R CA 1.195 57.090 56.100 -0.343 0.000 0.960 1038 R CB -0.261 29.936 30.300 -0.171 0.000 0.856 1038 R HN 0.109 nan 8.270 nan 0.000 0.436 1039 A N 0.990 123.122 122.820 -1.147 0.000 1.902 1039 A HA -0.145 4.159 4.320 -0.028 0.000 0.217 1039 A C 2.140 179.237 177.584 -0.811 0.000 1.181 1039 A CA 1.214 52.359 52.037 -1.486 0.000 0.623 1039 A CB -0.291 17.878 19.000 -1.386 0.000 0.818 1039 A HN 0.122 nan 8.150 nan 0.000 0.443 1040 M N 0.024 119.155 119.600 -0.781 0.000 2.213 1040 M HA -0.112 4.351 4.480 -0.028 0.000 0.263 1040 M C 1.493 177.593 176.300 -0.333 0.000 1.062 1040 M CA 1.186 56.143 55.300 -0.572 0.000 1.105 1040 M CB -1.441 30.767 32.600 -0.654 0.000 1.385 1040 M HN 0.397 nan 8.290 nan 0.000 0.417 1041 N N -0.436 118.086 118.700 -0.296 0.000 2.216 1041 N HA -0.147 4.576 4.740 -0.028 0.000 0.183 1041 N C 1.602 177.036 175.510 -0.127 0.000 1.017 1041 N CA 1.107 54.051 53.050 -0.176 0.000 0.861 1041 N CB -0.659 37.745 38.487 -0.139 0.000 0.986 1041 N HN 0.510 nan 8.380 nan 0.000 0.428 1042 H N 0.636 119.563 119.070 -0.237 0.000 2.352 1042 H HA 0.038 4.585 4.556 -0.016 0.000 0.299 1042 H C 2.010 177.263 175.328 -0.126 0.000 1.097 1042 H CA 1.440 57.406 56.048 -0.138 0.000 1.311 1042 H CB -0.180 29.519 29.762 -0.104 0.000 1.377 1042 H HN 0.091 nan 8.280 nan 0.000 0.504 1043 L N -0.475 120.733 121.223 -0.024 0.000 2.083 1043 L HA -0.190 4.134 4.340 -0.028 0.000 0.209 1043 L C 2.524 179.339 176.870 -0.091 0.000 1.083 1043 L CA 1.353 56.163 54.840 -0.050 0.000 0.752 1043 L CB -0.307 41.692 42.059 -0.099 0.000 0.899 1043 L HN 0.351 nan 8.230 nan 0.000 0.433 1044 S N -0.309 115.325 115.700 -0.109 0.000 2.345 1044 S HA -0.190 4.263 4.470 -0.028 0.000 0.220 1044 S C 2.421 176.958 174.600 -0.106 0.000 1.031 1044 S CA 1.557 59.700 58.200 -0.097 0.000 0.996 1044 S CB -0.483 62.662 63.200 -0.092 0.000 0.882 1044 S HN 0.553 nan 8.310 nan 0.000 0.445 1045 R N 1.079 121.498 120.500 -0.135 0.000 2.285 1045 R HA 0.096 4.419 4.340 -0.028 0.000 0.213 1045 R C 2.162 178.366 176.300 -0.161 0.000 1.068 1045 R CA 1.388 57.403 56.100 -0.141 0.000 1.004 1045 R CB -1.548 28.661 30.300 -0.152 0.000 0.873 1045 R HN 0.569 nan 8.270 nan 0.000 0.467 1046 V N -4.792 115.010 119.914 -0.186 0.000 3.621 1046 V HA 0.318 4.421 4.120 -0.028 0.000 0.263 1046 V C 1.741 177.781 176.094 -0.090 0.000 1.272 1046 V CA 0.957 63.164 62.300 -0.154 0.000 1.080 1046 V CB -0.556 31.150 31.823 -0.194 0.000 0.816 1046 V HN 0.673 nan 8.190 nan 0.000 0.451 1047 H N -0.001 119.021 119.070 -0.080 0.000 2.605 1047 H HA 0.764 5.303 4.556 -0.028 0.000 0.308 1047 H C 0.959 176.257 175.328 -0.051 0.000 1.080 1047 H CA 0.178 56.193 56.048 -0.055 0.000 1.119 1047 H CB -0.289 29.444 29.762 -0.049 0.000 1.479 1047 H HN 0.752 nan 8.280 nan 0.000 0.537 1048 G N 0.000 108.767 108.800 -0.055 0.000 5.446 1048 G HA2 0.000 3.943 3.960 -0.028 0.000 0.244 1048 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 1048 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 1048 G HN 0.000 nan 8.290 nan 0.000 0.925