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 3f59_1_B DATA FIRST_RESID 913 DATA SEQUENCE FLVSFMVDAR GGSMRGSRHN GLRVVIPPRT CAAPTRITCR LVKPQKLXTP DATA SEQUENCE PPLAEEEGLA SRIIALGPTG AQFLSPVIVE IPHFXXXXXX DRELVVLRSE DATA SEQUENCE NGSVWKEHRS RYGESYLDQI LNGMDEELGS LEELEKKRVC RIITTDFPLY DATA SEQUENCE FVIMSR 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 913 F HA 0.000 nan 4.527 nan 0.000 0.279 913 F C 0.000 175.820 175.800 0.033 0.000 0.967 913 F CA 0.000 58.023 58.000 0.038 0.000 1.383 913 F CB 0.000 39.028 39.000 0.046 0.000 1.145 914 L N 1.102 122.451 121.223 0.210 0.000 2.162 914 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 914 L C 0.163 177.108 176.870 0.124 0.000 1.086 914 L CA 0.796 55.709 54.840 0.122 0.000 0.778 914 L CB 0.013 42.122 42.059 0.083 0.000 0.928 914 L HN 0.316 nan 8.230 nan 0.000 0.446 915 V N -0.922 119.095 119.914 0.172 0.000 2.604 915 V HA 0.490 4.610 4.120 -0.000 0.000 0.305 915 V C -0.447 175.761 176.094 0.191 0.000 1.043 915 V CA -0.445 61.960 62.300 0.175 0.000 0.888 915 V CB 1.775 33.712 31.823 0.189 0.000 0.995 915 V HN 0.135 nan 8.190 nan 0.000 0.429 916 S N 5.233 121.067 115.700 0.223 0.000 2.599 916 S HA 0.732 5.202 4.470 -0.000 0.000 0.269 916 S C -1.208 173.557 174.600 0.275 0.000 1.135 916 S CA -0.556 57.719 58.200 0.125 0.000 1.027 916 S CB 0.516 63.701 63.200 -0.026 0.000 1.129 916 S HN 0.934 nan 8.310 nan 0.000 0.458 917 F N 2.075 122.007 119.950 -0.030 0.000 2.678 917 F HA 0.700 5.227 4.527 -0.000 0.000 0.308 917 F C -0.933 174.868 175.800 0.003 0.000 1.118 917 F CA -1.385 56.611 58.000 -0.006 0.000 0.959 917 F CB 0.969 39.976 39.000 0.011 0.000 1.305 917 F HN 0.258 nan 8.300 nan 0.000 0.443 918 M N 3.514 123.117 119.600 0.005 0.000 2.217 918 M HA 0.479 4.959 4.480 -0.000 0.000 0.354 918 M C -0.549 175.727 176.300 -0.040 0.000 1.225 918 M CA -0.472 54.783 55.300 -0.075 0.000 1.137 918 M CB 1.089 33.692 32.600 0.005 0.000 1.576 918 M HN 0.665 nan 8.290 nan 0.000 0.461 919 V N 3.805 123.644 119.914 -0.125 0.000 3.040 919 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 919 V C -1.083 175.013 176.094 0.004 0.000 1.115 919 V CA -0.440 61.858 62.300 -0.003 0.000 0.998 919 V CB 2.525 34.337 31.823 -0.017 0.000 1.042 919 V HN 1.028 nan 8.190 nan 0.000 0.433 920 D N 3.244 123.665 120.400 0.035 0.000 2.989 920 D HA 0.494 5.134 4.640 -0.000 0.000 0.284 920 D C 0.865 177.185 176.300 0.034 0.000 1.212 920 D CA 0.221 54.236 54.000 0.025 0.000 1.055 920 D CB 1.115 41.925 40.800 0.016 0.000 1.351 920 D HN 0.659 nan 8.370 nan 0.000 0.611 921 A N -0.561 122.273 122.820 0.024 0.000 2.076 921 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 921 A C 2.010 179.608 177.584 0.023 0.000 1.160 921 A CA 1.309 53.360 52.037 0.023 0.000 0.653 921 A CB -0.780 18.228 19.000 0.014 0.000 0.801 921 A HN 0.463 nan 8.150 nan 0.000 0.455 922 R N -1.092 119.424 120.500 0.027 0.000 2.280 922 R HA 0.239 4.579 4.340 -0.000 0.000 0.207 922 R C 1.074 177.394 176.300 0.033 0.000 1.043 922 R CA 0.423 56.539 56.100 0.027 0.000 1.006 922 R CB -0.317 30.000 30.300 0.028 0.000 0.885 922 R HN 0.683 nan 8.270 nan 0.000 0.467 923 G N -0.731 108.096 108.800 0.045 0.000 2.758 923 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 923 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 923 G C -0.231 174.725 174.900 0.094 0.000 1.389 923 G CA -0.711 44.423 45.100 0.057 0.000 0.845 923 G HN 0.556 nan 8.290 nan 0.000 0.572 924 G N -1.319 107.562 108.800 0.134 0.000 2.349 924 G HA2 0.974 4.934 3.960 -0.000 0.000 0.294 924 G HA3 0.974 4.934 3.960 -0.000 0.000 0.294 924 G C -0.439 174.547 174.900 0.143 0.000 1.380 924 G CA 0.877 46.070 45.100 0.154 0.000 0.811 924 G HN 2.653 nan 8.290 nan 0.000 0.519 925 S N -1.410 114.238 115.700 -0.087 0.000 2.638 925 S HA 0.878 5.348 4.470 -0.000 0.000 0.274 925 S C -0.826 173.340 174.600 -0.723 0.000 1.157 925 S CA -0.536 57.493 58.200 -0.285 0.000 0.826 925 S CB 2.179 65.304 63.200 -0.125 0.000 1.139 925 S HN 1.616 nan 8.310 nan 0.000 0.474 926 M N 1.167 120.374 119.600 -0.656 0.000 2.333 926 M HA 0.431 4.911 4.480 -0.000 0.000 0.286 926 M C -1.835 174.334 176.300 -0.217 0.000 1.113 926 M CA -0.289 54.688 55.300 -0.539 0.000 0.959 926 M CB 1.938 34.020 32.600 -0.864 0.000 1.776 926 M HN 0.892 nan 8.290 nan 0.000 0.492 927 R N 1.736 122.177 120.500 -0.099 0.000 2.459 927 R HA 0.592 4.932 4.340 -0.000 0.000 0.281 927 R C 0.517 176.822 176.300 0.008 0.000 1.050 927 R CA -0.295 55.806 56.100 0.001 0.000 1.055 927 R CB 1.160 31.514 30.300 0.091 0.000 1.045 927 R HN 0.855 nan 8.270 nan 0.000 0.495 928 G N 0.015 108.827 108.800 0.021 0.000 2.554 928 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.238 928 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.238 928 G C 0.814 175.667 174.900 -0.078 0.000 1.259 928 G CA -0.495 44.605 45.100 0.001 0.000 0.843 928 G HN 0.700 nan 8.290 nan 0.000 0.582 929 S N 0.479 116.118 115.700 -0.102 0.000 2.555 929 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 929 S C 1.708 176.170 174.600 -0.231 0.000 0.978 929 S CA 0.275 58.348 58.200 -0.212 0.000 0.934 929 S CB 0.008 63.145 63.200 -0.104 0.000 0.766 929 S HN 0.635 nan 8.310 nan 0.000 0.533 930 R N -0.053 120.379 120.500 -0.114 0.000 2.310 930 R HA 0.131 4.471 4.340 -0.000 0.000 0.202 930 R C -0.295 176.023 176.300 0.029 0.000 0.933 930 R CA 0.040 56.112 56.100 -0.047 0.000 1.054 930 R CB -0.306 29.993 30.300 -0.001 0.000 0.985 930 R HN 0.375 nan 8.270 nan 0.000 0.489 931 H N 1.523 120.592 119.070 -0.001 0.000 2.557 931 H HA -0.120 4.436 4.556 -0.000 0.000 0.319 931 H C -0.144 175.179 175.328 -0.010 0.000 1.102 931 H CA 1.078 57.121 56.048 -0.008 0.000 1.126 931 H CB -1.674 28.083 29.762 -0.008 0.000 1.498 931 H HN 0.522 nan 8.280 nan 0.000 0.411 932 N N -1.621 117.139 118.700 0.101 0.000 2.305 932 N HA 0.305 5.045 4.740 -0.000 0.000 0.248 932 N C 1.321 176.843 175.510 0.020 0.000 1.290 932 N CA 0.398 53.477 53.050 0.048 0.000 0.873 932 N CB 0.753 39.262 38.487 0.036 0.000 1.261 932 N HN 0.408 nan 8.380 nan 0.000 0.504 933 G N -0.115 108.701 108.800 0.026 0.000 2.231 933 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.206 933 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.206 933 G C -0.484 174.419 174.900 0.006 0.000 0.996 933 G CA -0.082 45.021 45.100 0.005 0.000 0.645 933 G HN 0.372 nan 8.290 nan 0.000 0.498 934 L N 1.845 123.077 121.223 0.015 0.000 2.410 934 L HA 0.783 5.123 4.340 -0.000 0.000 0.273 934 L C 0.480 177.361 176.870 0.018 0.000 1.144 934 L CA 0.136 54.984 54.840 0.014 0.000 0.863 934 L CB 0.625 42.696 42.059 0.021 0.000 1.140 934 L HN 0.396 nan 8.230 nan 0.000 0.463 935 R N 3.657 124.163 120.500 0.010 0.000 2.579 935 R HA 0.545 4.885 4.340 -0.000 0.000 0.260 935 R C -2.222 174.087 176.300 0.015 0.000 1.103 935 R CA -0.660 55.441 56.100 0.002 0.000 0.942 935 R CB 1.675 31.970 30.300 -0.008 0.000 1.251 935 R HN 0.436 nan 8.270 nan 0.000 0.450 936 V N 4.296 124.230 119.914 0.033 0.000 2.448 936 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 936 V C -0.475 175.674 176.094 0.091 0.000 1.025 936 V CA -0.702 61.661 62.300 0.105 0.000 0.859 936 V CB 1.821 33.796 31.823 0.253 0.000 0.988 936 V HN 0.475 nan 8.190 nan 0.000 0.431 937 V N 6.107 126.063 119.914 0.069 0.000 2.407 937 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 937 V C -0.430 175.679 176.094 0.025 0.000 1.018 937 V CA -0.445 61.878 62.300 0.039 0.000 0.842 937 V CB 1.816 33.639 31.823 -0.001 0.000 0.996 937 V HN 0.613 nan 8.190 nan 0.000 0.426 938 I N 6.862 127.465 120.570 0.054 0.000 2.388 938 I HA 0.404 4.574 4.170 -0.000 0.000 0.281 938 I C -2.471 173.632 176.117 -0.024 0.000 1.046 938 I CA -2.483 58.794 61.300 -0.037 0.000 1.187 938 I CB 1.334 39.350 38.000 0.027 0.000 1.351 938 I HN 0.354 nan 8.210 nan 0.000 0.472 939 P HA 0.213 nan 4.420 nan 0.000 0.272 939 P C -2.485 174.804 177.300 -0.019 0.000 1.240 939 P CA -1.250 61.829 63.100 -0.034 0.000 0.791 939 P CB -0.179 31.491 31.700 -0.050 0.000 0.978 940 P HA -0.037 nan 4.420 nan 0.000 0.264 940 P C 0.174 177.473 177.300 -0.002 0.000 1.183 940 P CA 0.759 63.861 63.100 0.003 0.000 0.763 940 P CB 0.042 31.743 31.700 0.002 0.000 0.807 941 R N 0.061 120.566 120.500 0.008 0.000 3.840 941 R HA -0.149 4.191 4.340 -0.000 0.000 0.464 941 R C 1.324 177.635 176.300 0.019 0.000 0.986 941 R CA 1.879 57.984 56.100 0.010 0.000 1.305 941 R CB -3.444 26.856 30.300 0.000 0.000 1.950 941 R HN 0.642 nan 8.270 nan 0.000 0.526 942 T N -3.545 111.021 114.554 0.020 0.000 2.951 942 T HA 0.047 4.397 4.350 -0.000 0.000 0.268 942 T C 1.183 175.994 174.700 0.186 0.000 1.073 942 T CA 0.996 63.131 62.100 0.057 0.000 1.134 942 T CB 0.074 68.914 68.868 -0.046 0.000 0.884 942 T HN 0.385 nan 8.240 nan 0.000 0.479 943 C N 1.984 121.372 119.300 0.147 0.000 2.335 943 C HA 0.845 5.305 4.460 -0.000 0.000 0.318 943 C C 1.856 176.879 174.990 0.055 0.000 1.150 943 C CA -0.750 58.364 59.018 0.160 0.000 1.466 943 C CB -0.565 27.289 27.740 0.190 0.000 2.024 943 C HN 0.629 nan 8.230 nan 0.000 0.429 944 A N 4.136 126.968 122.820 0.019 0.000 1.877 944 A HA 0.372 4.692 4.320 -0.000 0.000 0.216 944 A C 1.217 178.796 177.584 -0.008 0.000 1.186 944 A CA 1.660 53.696 52.037 -0.001 0.000 0.620 944 A CB -0.230 18.760 19.000 -0.017 0.000 0.822 944 A HN 1.218 nan 8.150 nan 0.000 0.443 945 A N -0.972 121.835 122.820 -0.021 0.000 2.356 945 A HA 0.663 4.983 4.320 -0.000 0.000 0.323 945 A C -2.859 174.709 177.584 -0.027 0.000 1.119 945 A CA -2.006 50.015 52.037 -0.026 0.000 0.790 945 A CB 0.368 19.345 19.000 -0.038 0.000 1.273 945 A HN 0.105 nan 8.150 nan 0.000 0.452 946 P HA 0.184 nan 4.420 nan 0.000 0.261 946 P C -0.519 176.752 177.300 -0.047 0.000 1.173 946 P CA 0.930 64.013 63.100 -0.028 0.000 0.760 946 P CB 0.444 32.131 31.700 -0.022 0.000 0.783 947 T N 2.885 117.401 114.554 -0.062 0.000 2.993 947 T HA 0.338 4.688 4.350 -0.000 0.000 0.312 947 T C -0.552 174.069 174.700 -0.132 0.000 1.115 947 T CA -0.771 61.278 62.100 -0.085 0.000 1.027 947 T CB 1.438 70.263 68.868 -0.071 0.000 1.116 947 T HN 0.253 nan 8.240 nan 0.000 0.464 948 R N 3.336 123.757 120.500 -0.131 0.000 2.210 948 R HA 0.394 4.734 4.340 -0.000 0.000 0.338 948 R C -0.411 175.766 176.300 -0.204 0.000 1.062 948 R CA -0.464 55.526 56.100 -0.185 0.000 0.902 948 R CB 0.077 30.288 30.300 -0.148 0.000 1.050 948 R HN 0.430 nan 8.270 nan 0.000 0.461 949 I N 4.888 125.235 120.570 -0.372 0.000 2.342 949 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 949 I C 0.491 176.510 176.117 -0.164 0.000 1.010 949 I CA -0.134 61.015 61.300 -0.253 0.000 1.308 949 I CB 1.164 38.857 38.000 -0.512 0.000 1.400 949 I HN 0.730 nan 8.210 nan 0.000 0.488 950 T N 2.516 117.035 114.554 -0.058 0.000 2.907 950 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 950 T C -0.763 173.960 174.700 0.039 0.000 1.043 950 T CA -0.721 61.330 62.100 -0.082 0.000 1.003 950 T CB 2.071 70.695 68.868 -0.406 0.000 1.084 950 T HN 0.662 nan 8.240 nan 0.000 0.483 951 C N 2.022 121.409 119.300 0.145 0.000 2.608 951 C HA 0.825 5.285 4.460 -0.000 0.000 0.325 951 C C -0.569 174.570 174.990 0.249 0.000 1.147 951 C CA -0.519 58.590 59.018 0.151 0.000 1.359 951 C CB 0.828 28.620 27.740 0.088 0.000 1.912 951 C HN 1.152 nan 8.230 nan 0.000 0.466 952 R N 4.421 125.049 120.500 0.214 0.000 2.750 952 R HA 0.790 5.130 4.340 -0.000 0.000 0.281 952 R C -1.546 174.815 176.300 0.100 0.000 0.972 952 R CA -0.636 55.550 56.100 0.143 0.000 0.912 952 R CB 1.359 31.718 30.300 0.099 0.000 1.187 952 R HN 0.773 nan 8.270 nan 0.000 0.464 953 L N 3.879 125.140 121.223 0.064 0.000 2.317 953 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 953 L C -0.698 176.198 176.870 0.044 0.000 1.024 953 L CA -1.017 53.861 54.840 0.062 0.000 0.810 953 L CB 1.907 44.000 42.059 0.056 0.000 1.240 953 L HN 0.341 nan 8.230 nan 0.000 0.427 954 V N 1.993 121.933 119.914 0.044 0.000 2.864 954 V HA 0.399 4.519 4.120 -0.000 0.000 0.314 954 V C -0.249 175.848 176.094 0.005 0.000 1.073 954 V CA -1.190 61.121 62.300 0.018 0.000 0.956 954 V CB 2.123 33.951 31.823 0.009 0.000 1.023 954 V HN 0.636 nan 8.190 nan 0.000 0.435 955 K N 3.090 123.488 120.400 -0.003 0.000 2.249 955 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 955 K C -1.933 174.646 176.600 -0.034 0.000 1.033 955 K CA -1.423 54.860 56.287 -0.007 0.000 0.946 955 K CB 0.988 33.484 32.500 -0.007 0.000 1.005 955 K HN 0.317 nan 8.250 nan 0.000 0.469 956 P HA -0.189 nan 4.420 nan 0.000 0.218 956 P C 0.766 178.037 177.300 -0.049 0.000 1.146 956 P CA 1.221 64.278 63.100 -0.071 0.000 0.813 956 P CB 0.276 31.931 31.700 -0.074 0.000 0.778 957 Q N -0.255 119.526 119.800 -0.032 0.000 2.135 957 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 957 Q C 1.884 177.879 176.000 -0.008 0.000 0.981 957 Q CA 1.480 57.272 55.803 -0.019 0.000 0.856 957 Q CB -0.675 28.054 28.738 -0.016 0.000 0.902 957 Q HN 0.263 nan 8.270 nan 0.000 0.425 958 K N -0.462 119.932 120.400 -0.009 0.000 2.504 958 K HA -0.036 4.284 4.320 -0.000 0.000 0.195 958 K C -0.185 176.427 176.600 0.021 0.000 1.036 958 K CA 0.037 56.328 56.287 0.007 0.000 0.984 958 K CB 0.115 32.620 32.500 0.009 0.000 0.788 958 K HN 0.042 nan 8.250 nan 0.000 0.488 962 P HA 0.455 nan 4.420 nan 0.000 0.277 962 P C -2.768 174.383 177.300 -0.248 0.000 1.276 962 P CA -1.471 61.647 63.100 0.030 0.000 0.788 962 P CB -0.569 31.079 31.700 -0.087 0.000 1.114 963 P HA 0.121 nan 4.420 nan 0.000 0.265 963 P C -2.167 174.895 177.300 -0.396 0.000 1.222 963 P CA -0.783 61.668 63.100 -1.081 0.000 0.767 963 P CB -1.207 29.762 31.700 -1.219 0.000 0.801 964 P HA 0.100 nan 4.420 nan 0.000 0.267 964 P C -0.802 176.448 177.300 -0.082 0.000 1.205 964 P CA 0.447 63.499 63.100 -0.080 0.000 0.765 964 P CB 0.668 32.368 31.700 -0.001 0.000 0.828 965 L N 2.550 123.733 121.223 -0.067 0.000 2.343 965 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 965 L C 0.727 177.580 176.870 -0.029 0.000 0.996 965 L CA -0.955 53.852 54.840 -0.055 0.000 0.831 965 L CB 1.710 43.730 42.059 -0.066 0.000 1.232 965 L HN 0.382 nan 8.230 nan 0.000 0.413 966 A N 2.597 125.407 122.820 -0.017 0.000 2.386 966 A HA 0.270 4.590 4.320 -0.000 0.000 0.246 966 A C 0.173 177.751 177.584 -0.009 0.000 1.089 966 A CA -0.293 51.739 52.037 -0.008 0.000 0.790 966 A CB 0.155 19.154 19.000 -0.001 0.000 1.042 966 A HN 0.700 nan 8.150 nan 0.000 0.497 967 E N 0.837 121.033 120.200 -0.006 0.000 2.481 967 E HA 0.165 4.515 4.350 -0.000 0.000 0.263 967 E C 0.261 176.858 176.600 -0.004 0.000 0.992 967 E CA 1.359 57.756 56.400 -0.005 0.000 0.938 967 E CB 0.045 29.743 29.700 -0.003 0.000 0.933 967 E HN 0.573 nan 8.360 nan 0.000 0.453 968 E N -0.225 119.973 120.200 -0.004 0.000 4.028 968 E HA -0.232 4.118 4.350 -0.000 0.000 0.343 968 E C -0.524 176.074 176.600 -0.003 0.000 0.700 968 E CA 1.048 57.446 56.400 -0.002 0.000 1.288 968 E CB -1.530 28.170 29.700 -0.000 0.000 1.677 968 E HN 0.644 nan 8.360 nan 0.000 0.424 969 E N -0.005 120.191 120.200 -0.007 0.000 2.242 969 E HA 0.646 4.996 4.350 -0.000 0.000 0.275 969 E C 0.321 176.915 176.600 -0.011 0.000 1.002 969 E CA 0.035 56.429 56.400 -0.010 0.000 0.841 969 E CB 1.630 31.320 29.700 -0.017 0.000 1.109 969 E HN 0.219 nan 8.360 nan 0.000 0.394 970 G N 1.415 110.211 108.800 -0.006 0.000 2.696 970 G HA2 0.411 4.371 3.960 -0.000 0.000 0.295 970 G HA3 0.411 4.371 3.960 -0.000 0.000 0.295 970 G C -1.164 173.743 174.900 0.011 0.000 1.398 970 G CA -0.847 44.256 45.100 0.004 0.000 0.920 970 G HN 0.358 nan 8.290 nan 0.000 0.492 971 L N 1.350 122.587 121.223 0.024 0.000 2.418 971 L HA 0.356 4.696 4.340 -0.000 0.000 0.274 971 L C 1.376 178.337 176.870 0.151 0.000 1.135 971 L CA -0.343 54.524 54.840 0.045 0.000 0.870 971 L CB 1.478 43.563 42.059 0.044 0.000 1.154 971 L HN 0.703 nan 8.230 nan 0.000 0.462 972 A N 2.552 125.399 122.820 0.046 0.000 2.345 972 A HA 0.300 4.620 4.320 -0.000 0.000 0.225 972 A C 0.646 177.958 177.584 -0.454 0.000 1.243 972 A CA 0.404 52.446 52.037 0.008 0.000 0.875 972 A CB 0.027 18.999 19.000 -0.046 0.000 0.929 972 A HN 0.728 nan 8.150 nan 0.000 0.502 973 S N -1.324 114.110 115.700 -0.443 0.000 2.615 973 S HA 0.608 5.078 4.470 -0.000 0.000 0.269 973 S C -0.696 173.792 174.600 -0.186 0.000 1.161 973 S CA -0.994 56.784 58.200 -0.703 0.000 0.817 973 S CB 0.930 63.931 63.200 -0.332 0.000 1.131 973 S HN 0.221 nan 8.310 nan 0.000 0.467 974 R N 0.374 120.830 120.500 -0.074 0.000 2.774 974 R HA 0.343 4.683 4.340 -0.000 0.000 0.269 974 R C 0.144 176.464 176.300 0.033 0.000 1.068 974 R CA -0.448 55.699 56.100 0.080 0.000 1.180 974 R CB -0.002 30.358 30.300 0.100 0.000 1.077 974 R HN 0.666 nan 8.270 nan 0.000 0.513 975 I N 3.066 123.656 120.570 0.033 0.000 2.556 975 I HA 0.076 4.246 4.170 -0.000 0.000 0.284 975 I C 0.716 176.904 176.117 0.118 0.000 1.114 975 I CA 0.000 61.330 61.300 0.049 0.000 1.418 975 I CB 0.047 37.998 38.000 -0.081 0.000 1.394 975 I HN 0.342 nan 8.210 nan 0.000 0.552 976 I N 5.536 126.229 120.570 0.205 0.000 2.339 976 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 976 I C 0.279 176.553 176.117 0.263 0.000 0.994 976 I CA -0.266 61.157 61.300 0.205 0.000 1.191 976 I CB 1.606 39.733 38.000 0.213 0.000 1.343 976 I HN 0.645 nan 8.210 nan 0.000 0.458 977 A N 8.028 130.968 122.820 0.201 0.000 2.360 977 A HA 0.715 5.035 4.320 -0.000 0.000 0.309 977 A C -0.658 176.961 177.584 0.058 0.000 1.311 977 A CA -0.421 51.719 52.037 0.173 0.000 0.805 977 A CB 0.284 19.423 19.000 0.232 0.000 1.144 977 A HN 0.677 nan 8.150 nan 0.000 0.486 978 L N 2.256 123.429 121.223 -0.083 0.000 2.312 978 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 978 L C 0.847 177.607 176.870 -0.183 0.000 1.070 978 L CA -0.331 54.312 54.840 -0.329 0.000 0.805 978 L CB 1.891 43.372 42.059 -0.963 0.000 1.174 978 L HN 0.717 nan 8.230 nan 0.000 0.434 979 G N 2.526 111.291 108.800 -0.058 0.000 2.482 979 G HA2 0.687 4.647 3.960 -0.000 0.000 0.317 979 G HA3 0.687 4.647 3.960 -0.000 0.000 0.317 979 G C -2.952 172.121 174.900 0.288 0.000 1.241 979 G CA -1.393 43.775 45.100 0.114 0.000 0.967 979 G HN 0.255 nan 8.290 nan 0.000 0.482 980 P HA 0.254 nan 4.420 nan 0.000 0.279 980 P C 0.282 177.688 177.300 0.177 0.000 1.239 980 P CA -0.191 62.984 63.100 0.125 0.000 0.789 980 P CB 0.876 32.584 31.700 0.015 0.000 0.933 981 T N 2.228 116.832 114.554 0.083 0.000 2.934 981 T HA 0.311 4.661 4.350 -0.000 0.000 0.306 981 T C 1.473 176.181 174.700 0.013 0.000 1.042 981 T CA 1.437 63.562 62.100 0.043 0.000 1.145 981 T CB -0.376 68.467 68.868 -0.042 0.000 0.982 981 T HN 0.830 nan 8.240 nan 0.000 0.544 982 G N 1.717 110.526 108.800 0.015 0.000 2.179 982 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.260 982 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.260 982 G C 0.345 175.180 174.900 -0.109 0.000 0.977 982 G CA -0.010 45.063 45.100 -0.044 0.000 0.641 982 G HN 1.260 nan 8.290 nan 0.000 0.533 983 A N -0.091 122.639 122.820 -0.150 0.000 2.561 983 A HA 0.491 4.811 4.320 -0.000 0.000 0.234 983 A C 0.558 177.815 177.584 -0.545 0.000 1.055 983 A CA 0.792 52.550 52.037 -0.465 0.000 0.756 983 A CB 0.245 18.789 19.000 -0.759 0.000 0.986 983 A HN 0.432 nan 8.150 nan 0.000 0.505 984 Q N 1.626 121.071 119.800 -0.592 0.000 2.339 984 Q HA 0.424 4.764 4.340 -0.000 0.000 0.268 984 Q C -1.478 174.230 176.000 -0.486 0.000 1.027 984 Q CA -0.037 55.531 55.803 -0.392 0.000 0.759 984 Q CB 1.482 30.100 28.738 -0.200 0.000 1.244 984 Q HN 0.625 nan 8.270 nan 0.000 0.464 985 F N 1.337 121.199 119.950 -0.147 0.000 2.377 985 F HA 0.221 4.748 4.527 -0.000 0.000 0.328 985 F C 1.713 177.466 175.800 -0.079 0.000 1.094 985 F CA -0.532 57.388 58.000 -0.133 0.000 1.093 985 F CB 0.863 39.766 39.000 -0.161 0.000 1.214 985 F HN 0.429 nan 8.300 nan 0.000 0.518 986 L N 0.511 121.807 121.223 0.121 0.000 2.376 986 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 986 L C 0.222 177.112 176.870 0.032 0.000 1.133 986 L CA 0.884 55.754 54.840 0.050 0.000 0.816 986 L CB -0.517 41.559 42.059 0.028 0.000 0.933 986 L HN 0.495 nan 8.230 nan 0.000 0.449 987 S N -2.664 113.056 115.700 0.033 0.000 2.588 987 S HA 0.434 4.904 4.470 -0.000 0.000 0.269 987 S C -2.600 171.955 174.600 -0.075 0.000 1.157 987 S CA -0.860 57.300 58.200 -0.066 0.000 0.824 987 S CB 2.141 65.278 63.200 -0.104 0.000 1.126 987 S HN -0.268 nan 8.310 nan 0.000 0.464 988 P HA 0.272 nan 4.420 nan 0.000 0.269 988 P C -0.695 176.518 177.300 -0.145 0.000 1.215 988 P CA -0.361 62.674 63.100 -0.108 0.000 0.780 988 P CB 0.379 31.997 31.700 -0.138 0.000 0.898 989 V N 0.377 120.191 119.914 -0.165 0.000 3.103 989 V HA 0.662 4.782 4.120 -0.000 0.000 0.318 989 V C -0.487 175.570 176.094 -0.062 0.000 1.114 989 V CA -0.957 61.214 62.300 -0.214 0.000 1.020 989 V CB 1.782 33.292 31.823 -0.522 0.000 1.085 989 V HN 0.252 nan 8.190 nan 0.000 0.446 990 I N 1.016 121.563 120.570 -0.038 0.000 2.545 990 I HA 0.662 4.832 4.170 -0.000 0.000 0.292 990 I C -1.135 174.985 176.117 0.005 0.000 1.040 990 I CA -0.883 60.411 61.300 -0.009 0.000 1.068 990 I CB 2.254 40.247 38.000 -0.012 0.000 1.251 990 I HN 0.451 nan 8.210 nan 0.000 0.424 991 V N 5.210 125.108 119.914 -0.026 0.000 2.525 991 V HA 0.349 4.469 4.120 -0.000 0.000 0.299 991 V C -0.559 175.497 176.094 -0.062 0.000 1.034 991 V CA -0.651 61.626 62.300 -0.038 0.000 0.863 991 V CB 1.892 33.668 31.823 -0.079 0.000 0.999 991 V HN 0.681 nan 8.190 nan 0.000 0.423 992 E N 4.409 124.588 120.200 -0.034 0.000 2.166 992 E HA 0.686 5.036 4.350 -0.000 0.000 0.275 992 E C -1.379 175.205 176.600 -0.028 0.000 0.941 992 E CA -0.606 55.776 56.400 -0.031 0.000 0.784 992 E CB 2.366 32.057 29.700 -0.016 0.000 1.115 992 E HN 0.513 nan 8.360 nan 0.000 0.399 993 I N 4.721 125.273 120.570 -0.031 0.000 2.466 993 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 993 I C -2.432 173.669 176.117 -0.027 0.000 1.026 993 I CA -2.458 58.824 61.300 -0.031 0.000 1.078 993 I CB 1.757 39.731 38.000 -0.043 0.000 1.249 993 I HN 0.295 nan 8.210 nan 0.000 0.429 994 P HA 0.200 nan 4.420 nan 0.000 0.271 994 P C -1.198 176.020 177.300 -0.138 0.000 1.216 994 P CA 0.013 63.061 63.100 -0.087 0.000 0.776 994 P CB 0.269 31.922 31.700 -0.078 0.000 0.881 995 H N 0.194 119.159 119.070 -0.175 0.000 2.651 995 H HA 0.626 5.182 4.556 -0.000 0.000 0.353 995 H C -0.229 174.972 175.328 -0.210 0.000 1.178 995 H CA -0.910 54.945 56.048 -0.321 0.000 1.224 995 H CB 0.103 29.739 29.762 -0.211 0.000 1.702 995 H HN 0.076 nan 8.280 nan 0.000 0.550 1004 R N 0.652 121.153 120.500 0.001 0.000 2.863 1004 R HA 0.346 4.686 4.340 -0.000 0.000 0.273 1004 R C 0.400 176.689 176.300 -0.018 0.000 1.057 1004 R CA -0.061 56.035 56.100 -0.006 0.000 1.191 1004 R CB 0.695 30.992 30.300 -0.005 0.000 1.104 1004 R HN 0.674 nan 8.270 nan 0.000 0.519 1005 E N 1.264 121.451 120.200 -0.022 0.000 2.195 1005 E HA 0.294 4.644 4.350 -0.000 0.000 0.271 1005 E C -0.883 175.687 176.600 -0.050 0.000 0.923 1005 E CA -0.572 55.810 56.400 -0.031 0.000 0.790 1005 E CB 1.075 30.766 29.700 -0.015 0.000 1.155 1005 E HN 0.314 nan 8.360 nan 0.000 0.402 1006 L N 3.944 125.121 121.223 -0.077 0.000 2.289 1006 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 1006 L C -0.414 176.427 176.870 -0.047 0.000 1.049 1006 L CA -0.904 53.876 54.840 -0.100 0.000 0.804 1006 L CB 1.560 43.499 42.059 -0.201 0.000 1.195 1006 L HN 0.343 nan 8.230 nan 0.000 0.428 1007 V N 4.336 124.238 119.914 -0.020 0.000 2.789 1007 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 1007 V C -0.414 175.714 176.094 0.056 0.000 1.073 1007 V CA -0.543 61.772 62.300 0.026 0.000 0.921 1007 V CB 2.634 34.480 31.823 0.039 0.000 1.009 1007 V HN 0.408 nan 8.190 nan 0.000 0.426 1008 V N 7.722 127.698 119.914 0.105 0.000 2.432 1008 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 1008 V C 0.116 176.374 176.094 0.274 0.000 1.043 1008 V CA -0.258 62.140 62.300 0.164 0.000 0.925 1008 V CB 1.063 32.971 31.823 0.142 0.000 0.985 1008 V HN 0.661 nan 8.190 nan 0.000 0.466 1009 L N 6.307 127.719 121.223 0.314 0.000 2.334 1009 L HA 0.772 5.112 4.340 -0.000 0.000 0.272 1009 L C 0.168 177.359 176.870 0.534 0.000 1.020 1009 L CA -0.776 54.303 54.840 0.397 0.000 0.812 1009 L CB 1.800 44.073 42.059 0.356 0.000 1.264 1009 L HN 0.740 nan 8.230 nan 0.000 0.439 1010 R N 0.514 121.263 120.500 0.415 0.000 2.837 1010 R HA 0.771 5.111 4.340 -0.000 0.000 0.271 1010 R C -1.194 175.059 176.300 -0.079 0.000 0.993 1010 R CA -0.744 55.416 56.100 0.101 0.000 0.931 1010 R CB 2.013 32.260 30.300 -0.089 0.000 1.206 1010 R HN 0.472 nan 8.270 nan 0.000 0.474 1011 S N -0.099 115.337 115.700 -0.440 0.000 2.672 1011 S HA 0.176 4.646 4.470 -0.000 0.000 0.291 1011 S C 0.122 174.433 174.600 -0.481 0.000 1.145 1011 S CA -0.683 57.119 58.200 -0.663 0.000 1.013 1011 S CB 1.629 63.974 63.200 -1.425 0.000 1.017 1011 S HN 0.708 nan 8.310 nan 0.000 0.487 1012 E N 3.414 123.412 120.200 -0.337 0.000 2.072 1012 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 1012 E C 0.745 177.175 176.600 -0.284 0.000 0.985 1012 E CA 1.321 57.566 56.400 -0.259 0.000 0.801 1012 E CB -0.178 29.425 29.700 -0.162 0.000 0.750 1012 E HN 0.851 nan 8.360 nan 0.000 0.452 1013 N N -2.116 116.412 118.700 -0.287 0.000 2.307 1013 N HA 0.226 4.966 4.740 -0.000 0.000 0.248 1013 N C 0.855 176.216 175.510 -0.247 0.000 1.322 1013 N CA 0.503 53.398 53.050 -0.259 0.000 0.861 1013 N CB 1.012 39.402 38.487 -0.162 0.000 1.303 1013 N HN 0.114 nan 8.380 nan 0.000 0.498 1014 G N -0.463 108.140 108.800 -0.329 0.000 2.299 1014 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.237 1014 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.237 1014 G C 1.241 176.046 174.900 -0.159 0.000 1.027 1014 G CA 0.503 45.508 45.100 -0.158 0.000 0.619 1014 G HN 0.329 nan 8.290 nan 0.000 0.513 1015 S N -0.648 114.963 115.700 -0.148 0.000 2.345 1015 S HA 0.276 4.746 4.470 -0.000 0.000 0.219 1015 S C 1.115 175.679 174.600 -0.060 0.000 1.031 1015 S CA 1.423 59.588 58.200 -0.059 0.000 0.984 1015 S CB 0.051 63.224 63.200 -0.044 0.000 0.874 1015 S HN 0.671 nan 8.310 nan 0.000 0.451 1016 V N 0.869 120.689 119.914 -0.157 0.000 2.667 1016 V HA 0.416 4.536 4.120 -0.000 0.000 0.308 1016 V C -1.248 174.706 176.094 -0.235 0.000 1.048 1016 V CA -0.861 61.396 62.300 -0.073 0.000 0.928 1016 V CB 1.428 33.235 31.823 -0.027 0.000 1.004 1016 V HN 0.450 nan 8.190 nan 0.000 0.444 1017 W N 3.626 124.954 121.300 0.047 0.000 2.606 1017 W HA 0.762 5.422 4.660 -0.000 0.000 0.332 1017 W C 0.046 176.598 176.519 0.055 0.000 1.052 1017 W CA -0.517 56.861 57.345 0.056 0.000 1.223 1017 W CB 1.503 30.998 29.460 0.057 0.000 1.383 1017 W HN 0.561 nan 8.180 nan 0.000 0.524 1018 K N 0.021 120.583 120.400 0.270 0.000 2.499 1018 K HA 0.535 4.855 4.320 -0.000 0.000 0.277 1018 K C -1.259 175.475 176.600 0.223 0.000 1.025 1018 K CA -1.219 55.186 56.287 0.197 0.000 0.900 1018 K CB 1.908 34.480 32.500 0.120 0.000 1.494 1018 K HN 0.388 nan 8.250 nan 0.000 0.442 1019 E N 1.054 121.360 120.200 0.177 0.000 2.289 1019 E HA 0.039 4.389 4.350 -0.000 0.000 0.278 1019 E C -1.253 175.477 176.600 0.217 0.000 1.032 1019 E CA -0.406 56.106 56.400 0.186 0.000 0.854 1019 E CB 0.567 30.339 29.700 0.120 0.000 1.046 1019 E HN 0.500 nan 8.360 nan 0.000 0.409 1020 H N 4.389 123.571 119.070 0.187 0.000 2.594 1020 H HA 0.252 4.808 4.556 -0.000 0.000 0.304 1020 H C -0.872 174.539 175.328 0.138 0.000 1.068 1020 H CA -0.536 55.637 56.048 0.208 0.000 1.308 1020 H CB 0.439 30.418 29.762 0.361 0.000 1.409 1020 H HN 0.239 nan 8.280 nan 0.000 0.460 1021 R N 4.509 124.833 120.500 -0.294 0.000 2.360 1021 R HA 0.197 4.537 4.340 -0.000 0.000 0.318 1021 R C -0.659 175.413 176.300 -0.379 0.000 0.950 1021 R CA -0.633 55.320 56.100 -0.244 0.000 0.837 1021 R CB 1.240 31.485 30.300 -0.090 0.000 1.165 1021 R HN 0.718 nan 8.270 nan 0.000 0.458 1022 S N 2.742 118.272 115.700 -0.284 0.000 2.544 1022 S HA 0.009 4.479 4.470 -0.000 0.000 0.290 1022 S C 1.091 175.659 174.600 -0.052 0.000 1.276 1022 S CA 0.139 58.290 58.200 -0.081 0.000 1.075 1022 S CB 0.522 63.787 63.200 0.109 0.000 0.849 1022 S HN 0.663 nan 8.310 nan 0.000 0.494 1023 R N 2.969 123.418 120.500 -0.085 0.000 2.307 1023 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 1023 R C 0.648 176.739 176.300 -0.349 0.000 1.000 1023 R CA 1.133 57.104 56.100 -0.215 0.000 1.023 1023 R CB -0.009 30.118 30.300 -0.288 0.000 0.908 1023 R HN 0.744 nan 8.270 nan 0.000 0.473 1024 Y N -0.787 119.515 120.300 0.003 0.000 2.265 1024 Y HA 0.285 4.835 4.550 -0.000 0.000 0.290 1024 Y C 1.693 177.696 175.900 0.171 0.000 1.137 1024 Y CA 0.795 58.913 58.100 0.030 0.000 1.147 1024 Y CB -0.365 38.100 38.460 0.008 0.000 1.104 1024 Y HN 0.163 nan 8.280 nan 0.000 0.514 1025 G N 0.418 109.392 108.800 0.289 0.000 2.693 1025 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 1025 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 1025 G C 0.463 175.480 174.900 0.194 0.000 1.354 1025 G CA 0.064 45.282 45.100 0.196 0.000 0.873 1025 G HN 0.209 nan 8.290 nan 0.000 0.562 1026 E N -0.075 120.191 120.200 0.110 0.000 2.208 1026 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 1026 E C 2.858 179.468 176.600 0.015 0.000 0.988 1026 E CA 1.200 57.636 56.400 0.061 0.000 0.828 1026 E CB -0.351 29.367 29.700 0.030 0.000 0.763 1026 E HN 0.418 nan 8.360 nan 0.000 0.478 1027 S N 0.337 116.023 115.700 -0.023 0.000 2.419 1027 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 1027 S C 0.975 175.322 174.600 -0.421 0.000 1.019 1027 S CA 1.031 59.083 58.200 -0.245 0.000 0.982 1027 S CB -0.198 62.778 63.200 -0.374 0.000 0.789 1027 S HN 0.336 nan 8.310 nan 0.000 0.490 1028 Y N -0.211 120.126 120.300 0.061 0.000 2.636 1028 Y HA 0.397 4.947 4.550 -0.000 0.000 0.260 1028 Y C 1.253 177.169 175.900 0.026 0.000 1.177 1028 Y CA -0.699 57.437 58.100 0.060 0.000 1.209 1028 Y CB -0.053 38.480 38.460 0.122 0.000 1.166 1028 Y HN 0.077 nan 8.280 nan 0.000 0.531 1029 L N 0.449 121.731 121.223 0.097 0.000 2.043 1029 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 1029 L C 1.650 178.542 176.870 0.037 0.000 1.075 1029 L CA 2.020 56.894 54.840 0.057 0.000 0.752 1029 L CB -0.316 41.760 42.059 0.028 0.000 0.891 1029 L HN 0.172 nan 8.230 nan 0.000 0.432 1030 D N -1.331 119.086 120.400 0.028 0.000 2.117 1030 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 1030 D C 2.217 178.536 176.300 0.031 0.000 0.987 1030 D CA 1.010 55.022 54.000 0.020 0.000 0.829 1030 D CB -0.067 40.738 40.800 0.009 0.000 0.961 1030 D HN 0.370 nan 8.370 nan 0.000 0.460 1031 Q N 0.362 120.202 119.800 0.066 0.000 2.084 1031 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 1031 Q C 2.380 178.389 176.000 0.014 0.000 0.978 1031 Q CA 0.618 56.461 55.803 0.068 0.000 0.844 1031 Q CB -0.241 28.589 28.738 0.154 0.000 0.898 1031 Q HN 0.347 nan 8.270 nan 0.000 0.426 1032 I N -0.169 120.405 120.570 0.006 0.000 2.286 1032 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 1032 I C 1.685 177.776 176.117 -0.043 0.000 1.115 1032 I CA 0.970 62.236 61.300 -0.055 0.000 1.392 1032 I CB -0.128 37.842 38.000 -0.051 0.000 1.065 1032 I HN 0.190 nan 8.210 nan 0.000 0.418 1033 L N 0.095 121.307 121.223 -0.018 0.000 2.376 1033 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 1033 L C 0.772 177.633 176.870 -0.016 0.000 1.133 1033 L CA 0.284 55.113 54.840 -0.018 0.000 0.816 1033 L CB -0.477 41.576 42.059 -0.009 0.000 0.933 1033 L HN 0.384 nan 8.230 nan 0.000 0.449 1034 N N 0.745 119.438 118.700 -0.012 0.000 2.714 1034 N HA -0.212 4.528 4.740 -0.000 0.000 0.253 1034 N C 0.845 176.352 175.510 -0.005 0.000 1.024 1034 N CA 0.924 53.968 53.050 -0.010 0.000 0.726 1034 N CB -1.113 37.363 38.487 -0.018 0.000 0.908 1034 N HN 0.553 nan 8.380 nan 0.000 0.542 1035 G N -0.611 108.188 108.800 -0.002 0.000 2.184 1035 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.264 1035 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.264 1035 G C 0.432 175.331 174.900 -0.002 0.000 0.975 1035 G CA 0.617 45.717 45.100 -0.001 0.000 0.642 1035 G HN 0.705 nan 8.290 nan 0.000 0.536 1036 M N 1.110 120.707 119.600 -0.004 0.000 2.252 1036 M HA 0.240 4.720 4.480 -0.000 0.000 0.329 1036 M C 0.203 176.500 176.300 -0.005 0.000 1.101 1036 M CA 0.479 55.776 55.300 -0.004 0.000 1.117 1036 M CB 0.315 32.912 32.600 -0.006 0.000 1.563 1036 M HN 0.067 nan 8.290 nan 0.000 0.445 1037 D N 4.328 124.725 120.400 -0.006 0.000 2.713 1037 D HA 0.153 4.793 4.640 -0.000 0.000 0.229 1037 D C -1.187 175.106 176.300 -0.012 0.000 1.136 1037 D CA 0.343 54.338 54.000 -0.008 0.000 1.010 1037 D CB 0.093 40.889 40.800 -0.007 0.000 1.084 1037 D HN 0.388 nan 8.370 nan 0.000 0.495 1038 E N 1.301 121.493 120.200 -0.013 0.000 2.278 1038 E HA 0.177 4.527 4.350 -0.000 0.000 0.272 1038 E C -0.599 175.992 176.600 -0.016 0.000 0.890 1038 E CA -0.616 55.773 56.400 -0.017 0.000 0.770 1038 E CB 1.612 31.301 29.700 -0.018 0.000 1.212 1038 E HN 0.241 nan 8.360 nan 0.000 0.415 1039 E N 3.081 123.271 120.200 -0.018 0.000 2.089 1039 E HA 0.319 4.669 4.350 -0.000 0.000 0.284 1039 E C -0.061 176.529 176.600 -0.016 0.000 1.023 1039 E CA -0.334 56.056 56.400 -0.016 0.000 0.819 1039 E CB 1.119 30.809 29.700 -0.018 0.000 1.076 1039 E HN 0.343 nan 8.360 nan 0.000 0.396 1040 L N 1.566 122.782 121.223 -0.012 0.000 2.325 1040 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 1040 L C 1.014 177.878 176.870 -0.009 0.000 1.054 1040 L CA -0.885 53.948 54.840 -0.011 0.000 0.804 1040 L CB 1.451 43.506 42.059 -0.007 0.000 1.200 1040 L HN 0.464 nan 8.230 nan 0.000 0.436 1041 G N 0.925 109.720 108.800 -0.008 0.000 2.476 1041 G HA2 0.343 4.303 3.960 -0.000 0.000 0.269 1041 G HA3 0.343 4.303 3.960 -0.000 0.000 0.269 1041 G C 0.180 175.078 174.900 -0.003 0.000 1.195 1041 G CA -0.317 44.779 45.100 -0.007 0.000 0.843 1041 G HN 0.687 nan 8.290 nan 0.000 0.545 1042 S N 0.781 116.479 115.700 -0.003 0.000 2.587 1042 S HA 0.088 4.558 4.470 -0.000 0.000 0.260 1042 S C 1.569 176.170 174.600 0.003 0.000 1.353 1042 S CA -0.511 57.688 58.200 -0.002 0.000 0.995 1042 S CB 0.680 63.878 63.200 -0.003 0.000 0.912 1042 S HN 0.419 nan 8.310 nan 0.000 0.568 1043 L N 0.507 121.732 121.223 0.004 0.000 2.093 1043 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 1043 L C 2.967 179.844 176.870 0.012 0.000 1.085 1043 L CA 1.416 56.261 54.840 0.009 0.000 0.755 1043 L CB -0.679 41.384 42.059 0.007 0.000 0.904 1043 L HN 0.792 nan 8.230 nan 0.000 0.435 1044 E N 0.342 120.547 120.200 0.008 0.000 2.038 1044 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 1044 E C 2.089 178.696 176.600 0.011 0.000 1.000 1044 E CA 1.606 58.012 56.400 0.009 0.000 0.803 1044 E CB -0.038 29.665 29.700 0.005 0.000 0.750 1044 E HN 0.534 nan 8.360 nan 0.000 0.448 1045 E N 0.292 120.496 120.200 0.006 0.000 2.085 1045 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 1045 E C 2.075 178.680 176.600 0.008 0.000 0.994 1045 E CA 0.901 57.303 56.400 0.004 0.000 0.801 1045 E CB -0.032 29.667 29.700 -0.001 0.000 0.743 1045 E HN 0.078 nan 8.360 nan 0.000 0.453 1046 L N 1.115 122.345 121.223 0.013 0.000 2.093 1046 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 1046 L C 2.055 178.951 176.870 0.043 0.000 1.085 1046 L CA 1.589 56.442 54.840 0.022 0.000 0.755 1046 L CB -0.347 41.726 42.059 0.023 0.000 0.904 1046 L HN 0.092 nan 8.230 nan 0.000 0.435 1047 E N -0.549 119.679 120.200 0.046 0.000 2.051 1047 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 1047 E C 2.161 178.794 176.600 0.055 0.000 0.991 1047 E CA 1.165 57.606 56.400 0.068 0.000 0.799 1047 E CB -0.052 29.676 29.700 0.047 0.000 0.748 1047 E HN 0.393 nan 8.360 nan 0.000 0.449 1048 K N 0.600 121.017 120.400 0.028 0.000 2.147 1048 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 1048 K C 1.663 178.263 176.600 -0.000 0.000 1.049 1048 K CA 0.976 57.272 56.287 0.014 0.000 0.936 1048 K CB 0.032 32.537 32.500 0.007 0.000 0.722 1048 K HN -0.017 nan 8.250 nan 0.000 0.446 1049 K N 0.432 120.829 120.400 -0.006 0.000 2.404 1049 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 1049 K C -0.419 176.138 176.600 -0.072 0.000 1.023 1049 K CA -0.069 56.200 56.287 -0.029 0.000 1.094 1049 K CB 0.336 32.823 32.500 -0.021 0.000 0.841 1049 K HN 0.070 nan 8.250 nan 0.000 0.523 1050 R N 0.550 121.005 120.500 -0.074 0.000 3.205 1050 R HA -0.150 4.190 4.340 -0.000 0.000 0.249 1050 R C -1.187 174.970 176.300 -0.239 0.000 0.937 1050 R CA 0.220 56.155 56.100 -0.276 0.000 0.641 1050 R CB -2.040 27.922 30.300 -0.564 0.000 1.114 1050 R HN -0.033 nan 8.270 nan 0.000 0.451 1051 V N 0.944 120.882 119.914 0.040 0.000 2.638 1051 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 1051 V C 0.454 176.618 176.094 0.117 0.000 1.052 1051 V CA -0.739 61.600 62.300 0.064 0.000 0.885 1051 V CB 2.400 34.228 31.823 0.008 0.000 0.999 1051 V HN 0.408 nan 8.190 nan 0.000 0.424 1052 C N 4.210 123.567 119.300 0.094 0.000 2.358 1052 C HA 0.676 5.136 4.460 -0.000 0.000 0.342 1052 C C 0.415 175.398 174.990 -0.011 0.000 1.234 1052 C CA -0.732 58.304 59.018 0.029 0.000 1.969 1052 C CB 0.927 28.663 27.740 -0.007 0.000 2.346 1052 C HN 0.933 nan 8.230 nan 0.000 0.525 1053 R N 2.495 122.985 120.500 -0.016 0.000 2.295 1053 R HA 0.677 5.017 4.340 -0.000 0.000 0.324 1053 R C -1.217 175.055 176.300 -0.047 0.000 0.968 1053 R CA -0.257 55.826 56.100 -0.028 0.000 0.837 1053 R CB 0.367 30.663 30.300 -0.006 0.000 1.133 1053 R HN 0.764 nan 8.270 nan 0.000 0.450 1054 I N 6.285 126.790 120.570 -0.108 0.000 2.336 1054 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 1054 I C -0.181 175.892 176.117 -0.073 0.000 0.991 1054 I CA -0.636 60.560 61.300 -0.172 0.000 1.227 1054 I CB 1.634 39.323 38.000 -0.518 0.000 1.366 1054 I HN 0.520 nan 8.210 nan 0.000 0.466 1055 I N 5.536 126.147 120.570 0.070 0.000 2.339 1055 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 1055 I C 0.051 176.342 176.117 0.290 0.000 0.994 1055 I CA -0.083 61.300 61.300 0.137 0.000 1.191 1055 I CB 1.773 39.861 38.000 0.146 0.000 1.343 1055 I HN 0.508 nan 8.210 nan 0.000 0.458 1056 T N 2.165 116.857 114.554 0.231 0.000 2.894 1056 T HA 0.311 4.661 4.350 -0.000 0.000 0.309 1056 T C 0.564 175.425 174.700 0.268 0.000 1.208 1056 T CA -0.318 61.999 62.100 0.363 0.000 1.016 1056 T CB 1.542 70.661 68.868 0.419 0.000 1.192 1056 T HN 0.721 nan 8.240 nan 0.000 0.491 1057 T N -0.347 114.386 114.554 0.298 0.000 3.040 1057 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 1057 T C 0.133 175.017 174.700 0.305 0.000 1.058 1057 T CA 0.112 62.364 62.100 0.253 0.000 0.988 1057 T CB -0.126 68.865 68.868 0.206 0.000 0.993 1057 T HN 0.716 nan 8.240 nan 0.000 0.519 1058 D N 0.121 120.711 120.400 0.317 0.000 2.559 1058 D HA 0.396 5.036 4.640 -0.000 0.000 0.250 1058 D C -1.529 175.038 176.300 0.444 0.000 1.135 1058 D CA -1.271 52.870 54.000 0.235 0.000 0.955 1058 D CB 0.604 41.477 40.800 0.121 0.000 1.442 1058 D HN -0.051 nan 8.370 nan 0.000 0.471 1059 F N 0.973 121.028 119.950 0.174 0.000 2.347 1059 F HA 0.402 4.929 4.527 -0.000 0.000 0.366 1059 F C -2.016 173.740 175.800 -0.074 0.000 1.107 1059 F CA -2.573 55.499 58.000 0.119 0.000 1.058 1059 F CB 1.275 40.355 39.000 0.133 0.000 1.236 1059 F HN -0.010 nan 8.300 nan 0.000 0.456 1060 P HA 0.058 nan 4.420 nan 0.000 0.274 1060 P C 1.134 178.246 177.300 -0.314 0.000 1.256 1060 P CA -0.412 62.523 63.100 -0.274 0.000 0.795 1060 P CB 1.518 32.903 31.700 -0.526 0.000 1.038 1061 L N 0.475 121.457 121.223 -0.402 0.000 2.013 1061 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 1061 L C 0.303 176.746 176.870 -0.712 0.000 1.073 1061 L CA 2.058 56.536 54.840 -0.603 0.000 0.753 1061 L CB -1.007 40.566 42.059 -0.811 0.000 0.890 1061 L HN 0.303 nan 8.230 nan 0.000 0.432 1062 Y N -2.523 117.607 120.300 -0.282 0.000 2.477 1062 Y HA 0.530 5.080 4.550 -0.000 0.000 0.347 1062 Y C -0.462 175.283 175.900 -0.258 0.000 0.981 1062 Y CA -1.649 56.358 58.100 -0.155 0.000 1.033 1062 Y CB 1.149 39.625 38.460 0.027 0.000 1.245 1062 Y HN -0.247 nan 8.280 nan 0.000 0.455 1063 F N 1.006 121.118 119.950 0.270 0.000 2.523 1063 F HA 0.792 5.319 4.527 -0.000 0.000 0.329 1063 F C -0.360 175.597 175.800 0.262 0.000 1.061 1063 F CA -1.189 56.946 58.000 0.226 0.000 0.967 1063 F CB 1.955 40.995 39.000 0.067 0.000 1.218 1063 F HN 0.231 nan 8.300 nan 0.000 0.480 1064 V N 3.208 123.385 119.914 0.437 0.000 3.000 1064 V HA 0.508 4.628 4.120 -0.000 0.000 0.300 1064 V C -1.347 174.818 176.094 0.118 0.000 1.251 1064 V CA -0.700 61.715 62.300 0.192 0.000 0.972 1064 V CB 2.130 33.984 31.823 0.052 0.000 1.065 1064 V HN 0.527 nan 8.190 nan 0.000 0.431 1065 I N 6.397 126.980 120.570 0.021 0.000 2.365 1065 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 1065 I C 0.157 176.251 176.117 -0.037 0.000 1.004 1065 I CA 0.331 61.620 61.300 -0.017 0.000 1.311 1065 I CB 1.411 39.368 38.000 -0.071 0.000 1.401 1065 I HN 0.650 nan 8.210 nan 0.000 0.491 1066 M N 5.947 125.533 119.600 -0.024 0.000 2.456 1066 M HA 0.550 5.030 4.480 -0.000 0.000 0.324 1066 M C -0.479 175.801 176.300 -0.033 0.000 1.124 1066 M CA -0.455 54.828 55.300 -0.028 0.000 0.959 1066 M CB 1.596 34.183 32.600 -0.021 0.000 1.692 1066 M HN 0.712 nan 8.290 nan 0.000 0.444 1067 S N 5.024 120.709 115.700 -0.025 0.000 2.578 1067 S HA 0.881 5.351 4.470 -0.000 0.000 0.283 1067 S C -0.633 173.959 174.600 -0.013 0.000 1.195 1067 S CA -0.772 57.412 58.200 -0.026 0.000 1.050 1067 S CB 1.699 64.892 63.200 -0.011 0.000 1.012 1067 S HN 0.987 nan 8.310 nan 0.000 0.511 1068 R N 0.000 120.493 120.500 -0.012 0.000 2.786 1068 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1068 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 1068 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535