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 1xxu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNVGATAPD FTLRDQNQQL VTLRGYRGAK NVLLVFFPLA FTGICQGELD DATA SEQUENCE QLRDHLPEFE NDDSAALAIS VGPPPTHKIW ATQSGFTFPL LSDFWPHGAV DATA SEQUENCE SQAYGVFNEQ AGIANRGTFV VDRSGIIRFA EMKQPGEVRD QRLWTDALAA DATA SEQUENCE LTA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.116 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.651 32.600 0.084 0.000 1.302 2 L N 3.837 125.165 121.223 0.175 0.000 2.397 2 L HA 0.381 4.721 4.340 -0.001 0.000 0.271 2 L C 0.207 177.207 176.870 0.217 0.000 1.148 2 L CA -0.135 54.770 54.840 0.109 0.000 0.825 2 L CB 0.697 42.729 42.059 -0.045 0.000 1.117 2 L HN 0.667 nan 8.230 nan 0.000 0.456 3 N N 0.370 119.138 118.700 0.113 0.000 2.531 3 N HA 0.343 5.082 4.740 -0.001 0.000 0.290 3 N C -0.906 174.659 175.510 0.093 0.000 1.257 3 N CA -0.600 52.510 53.050 0.099 0.000 0.863 3 N CB 1.947 40.458 38.487 0.039 0.000 1.320 3 N HN 0.126 nan 8.380 nan 0.000 0.538 4 V N 0.934 120.891 119.914 0.072 0.000 2.752 4 V HA 0.183 4.303 4.120 -0.001 0.000 0.306 4 V C 1.564 177.691 176.094 0.055 0.000 1.099 4 V CA 1.756 64.102 62.300 0.076 0.000 1.240 4 V CB 0.207 32.066 31.823 0.059 0.000 0.887 4 V HN 1.030 nan 8.190 nan 0.000 0.499 5 G N 3.062 111.895 108.800 0.056 0.000 2.238 5 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.217 5 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.217 5 G C 0.355 175.266 174.900 0.019 0.000 0.996 5 G CA 0.133 45.253 45.100 0.035 0.000 0.632 5 G HN 1.532 nan 8.290 nan 0.000 0.503 6 A N 0.437 123.266 122.820 0.015 0.000 2.302 6 A HA 0.733 5.052 4.320 -0.001 0.000 0.285 6 A C 0.624 178.189 177.584 -0.030 0.000 1.105 6 A CA 0.822 52.848 52.037 -0.019 0.000 0.816 6 A CB 0.478 19.453 19.000 -0.041 0.000 1.067 6 A HN 0.707 nan 8.150 nan 0.000 0.489 7 T N 1.989 116.511 114.554 -0.054 0.000 2.870 7 T HA 0.431 4.781 4.350 -0.001 0.000 0.300 7 T C 0.568 175.197 174.700 -0.120 0.000 0.989 7 T CA 0.580 62.645 62.100 -0.059 0.000 1.139 7 T CB 0.605 69.439 68.868 -0.057 0.000 0.920 7 T HN 0.967 nan 8.240 nan 0.000 0.537 8 A N 6.028 128.793 122.820 -0.092 0.000 2.404 8 A HA 0.472 4.791 4.320 -0.001 0.000 0.273 8 A C -2.148 175.324 177.584 -0.187 0.000 1.144 8 A CA -1.448 50.490 52.037 -0.165 0.000 0.806 8 A CB -0.319 18.730 19.000 0.082 0.000 1.080 8 A HN 0.498 nan 8.150 nan 0.000 0.509 9 P HA 0.012 nan 4.420 nan 0.000 0.261 9 P C -0.265 177.093 177.300 0.096 0.000 1.183 9 P CA 0.236 63.214 63.100 -0.203 0.000 0.761 9 P CB 0.487 31.972 31.700 -0.359 0.000 0.785 10 D N 2.632 123.057 120.400 0.042 0.000 2.360 10 D HA 0.375 5.015 4.640 -0.001 0.000 0.242 10 D C -0.566 175.822 176.300 0.147 0.000 1.184 10 D CA 0.265 54.263 54.000 -0.004 0.000 0.930 10 D CB 0.220 40.993 40.800 -0.044 0.000 1.161 10 D HN 0.215 nan 8.370 nan 0.000 0.447 11 F N -1.983 118.022 119.950 0.091 0.000 2.744 11 F HA 0.489 5.015 4.527 -0.002 0.000 0.311 11 F C -1.458 174.384 175.800 0.069 0.000 1.144 11 F CA -0.933 57.117 58.000 0.082 0.000 0.938 11 F CB 1.117 40.185 39.000 0.114 0.000 1.292 11 F HN 0.047 nan 8.300 nan 0.000 0.444 12 T N 3.570 118.347 114.554 0.373 0.000 2.906 12 T HA 0.738 5.088 4.350 -0.001 0.000 0.302 12 T C -0.951 173.913 174.700 0.274 0.000 1.002 12 T CA -0.430 61.825 62.100 0.258 0.000 0.988 12 T CB 0.974 69.917 68.868 0.126 0.000 0.972 12 T HN 0.675 nan 8.240 nan 0.000 0.447 13 L N 1.977 123.377 121.223 0.295 0.000 2.350 13 L HA 0.655 4.995 4.340 -0.001 0.000 0.260 13 L C 0.097 177.059 176.870 0.154 0.000 1.015 13 L CA -1.421 53.532 54.840 0.188 0.000 0.821 13 L CB 1.759 43.890 42.059 0.120 0.000 1.370 13 L HN 0.261 nan 8.230 nan 0.000 0.416 14 R N 1.517 122.092 120.500 0.124 0.000 2.389 14 R HA 0.192 4.532 4.340 -0.001 0.000 0.295 14 R C -0.831 175.537 176.300 0.113 0.000 1.075 14 R CA -0.523 55.641 56.100 0.107 0.000 1.005 14 R CB 0.786 31.140 30.300 0.090 0.000 0.987 14 R HN 0.622 nan 8.270 nan 0.000 0.452 15 D N 1.473 121.936 120.400 0.105 0.000 2.506 15 D HA -0.061 4.578 4.640 -0.001 0.000 0.272 15 D C 1.101 177.467 176.300 0.109 0.000 1.214 15 D CA -0.461 53.604 54.000 0.109 0.000 1.067 15 D CB 0.388 41.245 40.800 0.094 0.000 1.117 15 D HN 0.356 nan 8.370 nan 0.000 0.578 16 Q N -0.092 119.776 119.800 0.112 0.000 2.364 16 Q HA -0.184 4.156 4.340 -0.001 0.000 0.209 16 Q C 0.027 176.070 176.000 0.073 0.000 0.977 16 Q CA 1.382 57.256 55.803 0.120 0.000 0.885 16 Q CB -0.906 27.907 28.738 0.124 0.000 0.941 16 Q HN 0.596 nan 8.270 nan 0.000 0.464 17 N N 0.326 119.060 118.700 0.057 0.000 2.251 17 N HA 0.046 4.785 4.740 -0.001 0.000 0.217 17 N C -0.525 175.008 175.510 0.039 0.000 1.124 17 N CA 0.080 53.154 53.050 0.041 0.000 0.843 17 N CB 0.467 38.974 38.487 0.034 0.000 1.024 17 N HN 0.077 nan 8.380 nan 0.000 0.501 18 Q N 0.346 120.174 119.800 0.047 0.000 2.489 18 Q HA -0.198 4.142 4.340 -0.001 0.000 0.259 18 Q C -0.935 175.095 176.000 0.050 0.000 0.934 18 Q CA 0.792 56.621 55.803 0.045 0.000 1.131 18 Q CB -0.968 27.788 28.738 0.030 0.000 1.472 18 Q HN 0.359 nan 8.270 nan 0.000 0.560 19 Q N 0.040 119.873 119.800 0.055 0.000 2.260 19 Q HA 0.424 4.764 4.340 -0.001 0.000 0.242 19 Q C -0.174 175.867 176.000 0.069 0.000 0.932 19 Q CA -0.519 55.317 55.803 0.054 0.000 0.891 19 Q CB 0.679 29.448 28.738 0.051 0.000 1.222 19 Q HN 0.194 nan 8.270 nan 0.000 0.453 20 L N 1.106 122.367 121.223 0.063 0.000 2.305 20 L HA 0.308 4.647 4.340 -0.001 0.000 0.281 20 L C -0.253 176.669 176.870 0.086 0.000 1.085 20 L CA -0.194 54.694 54.840 0.079 0.000 0.813 20 L CB 1.241 43.339 42.059 0.065 0.000 1.157 20 L HN 0.275 nan 8.230 nan 0.000 0.436 21 V N 2.159 122.150 119.914 0.129 0.000 2.487 21 V HA 0.559 4.678 4.120 -0.001 0.000 0.298 21 V C -0.108 176.083 176.094 0.162 0.000 1.028 21 V CA -0.550 61.841 62.300 0.152 0.000 0.860 21 V CB 2.038 33.989 31.823 0.213 0.000 0.991 21 V HN 0.794 nan 8.190 nan 0.000 0.427 22 T N 5.071 119.665 114.554 0.067 0.000 2.797 22 T HA 0.337 4.687 4.350 -0.001 0.000 0.279 22 T C 0.720 175.346 174.700 -0.123 0.000 0.991 22 T CA -0.281 61.790 62.100 -0.048 0.000 0.979 22 T CB 1.833 70.670 68.868 -0.053 0.000 0.943 22 T HN 0.506 nan 8.240 nan 0.000 0.444 23 L N 4.199 125.120 121.223 -0.504 0.000 2.046 23 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 23 L C 2.661 179.483 176.870 -0.079 0.000 1.077 23 L CA 1.683 56.273 54.840 -0.417 0.000 0.747 23 L CB -0.398 41.087 42.059 -0.957 0.000 0.896 23 L HN 0.685 nan 8.230 nan 0.000 0.432 24 R N -0.950 119.472 120.500 -0.130 0.000 2.193 24 R HA -0.052 4.287 4.340 -0.001 0.000 0.229 24 R C 1.984 178.262 176.300 -0.036 0.000 1.110 24 R CA 1.179 57.245 56.100 -0.056 0.000 0.988 24 R CB -1.451 28.811 30.300 -0.063 0.000 0.871 24 R HN 0.388 nan 8.270 nan 0.000 0.458 25 G N 0.029 108.781 108.800 -0.079 0.000 2.535 25 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 25 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 25 G C 0.551 175.305 174.900 -0.244 0.000 1.122 25 G CA 0.325 45.319 45.100 -0.178 0.000 0.769 25 G HN 0.412 nan 8.290 nan 0.000 0.549 26 Y N 0.136 120.406 120.300 -0.050 0.000 2.510 26 Y HA 0.274 4.823 4.550 -0.001 0.000 0.273 26 Y C 1.737 177.625 175.900 -0.020 0.000 1.119 26 Y CA -0.521 57.562 58.100 -0.028 0.000 1.286 26 Y CB 0.192 38.637 38.460 -0.025 0.000 1.061 26 Y HN -0.030 nan 8.280 nan 0.000 0.542 27 R N 0.297 120.857 120.500 0.099 0.000 2.678 27 R HA 0.066 4.406 4.340 -0.001 0.000 0.264 27 R C 1.437 177.760 176.300 0.038 0.000 0.995 27 R CA 1.217 57.351 56.100 0.056 0.000 1.098 27 R CB -0.277 30.037 30.300 0.023 0.000 0.949 27 R HN 0.527 nan 8.270 nan 0.000 0.422 28 G N 0.506 109.327 108.800 0.036 0.000 2.196 28 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.268 28 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.268 28 G C 0.499 175.417 174.900 0.030 0.000 0.975 28 G CA 0.630 45.745 45.100 0.025 0.000 0.648 28 G HN 0.773 nan 8.290 nan 0.000 0.538 29 A N -1.352 121.498 122.820 0.049 0.000 1.852 29 A HA 0.650 4.969 4.320 -0.001 0.000 0.205 29 A C 0.832 178.462 177.584 0.077 0.000 1.757 29 A CA 1.431 53.500 52.037 0.053 0.000 1.088 29 A CB 0.733 19.759 19.000 0.043 0.000 1.079 29 A HN 0.383 nan 8.150 nan 0.000 0.524 30 K N 0.726 121.198 120.400 0.120 0.000 2.482 30 K HA 0.434 4.754 4.320 -0.001 0.000 0.257 30 K C -1.586 175.066 176.600 0.087 0.000 0.969 30 K CA -0.973 55.382 56.287 0.114 0.000 0.842 30 K CB 1.411 34.011 32.500 0.167 0.000 1.359 30 K HN 0.204 nan 8.250 nan 0.000 0.441 31 N N 0.992 119.721 118.700 0.048 0.000 2.499 31 N HA 0.249 4.989 4.740 -0.001 0.000 0.281 31 N C -0.816 174.682 175.510 -0.021 0.000 1.098 31 N CA -0.270 52.797 53.050 0.029 0.000 0.979 31 N CB 1.487 39.995 38.487 0.034 0.000 1.121 31 N HN 0.171 nan 8.380 nan 0.000 0.466 32 V N 2.381 122.264 119.914 -0.051 0.000 2.495 32 V HA 0.313 4.433 4.120 -0.001 0.000 0.298 32 V C -0.090 175.954 176.094 -0.083 0.000 1.031 32 V CA -0.949 61.259 62.300 -0.153 0.000 0.871 32 V CB 1.731 33.384 31.823 -0.283 0.000 0.988 32 V HN 0.437 nan 8.190 nan 0.000 0.432 33 L N 6.437 127.585 121.223 -0.125 0.000 2.264 33 L HA 0.554 4.894 4.340 -0.001 0.000 0.289 33 L C -0.647 176.092 176.870 -0.218 0.000 1.044 33 L CA 0.245 54.990 54.840 -0.159 0.000 0.807 33 L CB 0.721 42.657 42.059 -0.207 0.000 1.192 33 L HN 0.555 nan 8.230 nan 0.000 0.425 34 L N 6.395 127.531 121.223 -0.145 0.000 2.265 34 L HA 0.492 4.831 4.340 -0.001 0.000 0.289 34 L C -0.745 175.978 176.870 -0.246 0.000 1.033 34 L CA -0.771 53.961 54.840 -0.180 0.000 0.814 34 L CB 1.619 43.661 42.059 -0.028 0.000 1.203 34 L HN 0.328 nan 8.230 nan 0.000 0.423 35 V N 4.235 123.928 119.914 -0.368 0.000 2.304 35 V HA 0.322 4.442 4.120 -0.001 0.000 0.278 35 V C -0.117 175.908 176.094 -0.115 0.000 1.018 35 V CA -0.411 61.707 62.300 -0.304 0.000 0.814 35 V CB 0.764 32.325 31.823 -0.438 0.000 1.021 35 V HN 0.379 nan 8.190 nan 0.000 0.440 36 F N 5.451 125.403 119.950 0.003 0.000 2.389 36 F HA 0.702 5.228 4.527 -0.001 0.000 0.337 36 F C 0.103 176.030 175.800 0.211 0.000 1.112 36 F CA -0.314 57.718 58.000 0.053 0.000 1.192 36 F CB 1.109 40.125 39.000 0.027 0.000 1.185 36 F HN 0.531 nan 8.300 nan 0.000 0.552 37 F N 1.140 121.205 119.950 0.192 0.000 2.619 37 F HA 0.580 5.107 4.527 0.000 0.000 0.308 37 F C -2.822 173.073 175.800 0.157 0.000 1.097 37 F CA -2.601 55.493 58.000 0.157 0.000 0.953 37 F CB 0.892 39.972 39.000 0.133 0.000 1.287 37 F HN 0.123 nan 8.300 nan 0.000 0.446 38 P HA -0.019 nan 4.420 nan 0.000 0.208 38 P C -0.734 176.613 177.300 0.079 0.000 1.189 38 P CA 1.794 64.976 63.100 0.137 0.000 0.931 38 P CB 0.157 31.950 31.700 0.154 0.000 0.783 39 L N -3.592 117.749 121.223 0.198 0.000 2.466 39 L HA 0.590 4.929 4.340 -0.001 0.000 0.258 39 L C -0.439 176.459 176.870 0.046 0.000 0.973 39 L CA -1.387 53.514 54.840 0.102 0.000 0.826 39 L CB 1.697 43.792 42.059 0.060 0.000 1.372 39 L HN -0.183 nan 8.230 nan 0.000 0.409 40 A N 1.105 123.801 122.820 -0.206 0.000 2.366 40 A HA 0.647 4.966 4.320 -0.001 0.000 0.249 40 A C 0.168 177.131 177.584 -1.035 0.000 1.084 40 A CA 0.225 51.513 52.037 -1.249 0.000 0.794 40 A CB -0.387 17.855 19.000 -1.264 0.000 1.034 40 A HN 0.840 nan 8.150 nan 0.000 0.491 41 F N -1.294 117.944 119.950 -1.188 0.000 2.953 41 F HA -0.245 4.281 4.527 -0.001 0.000 0.292 41 F C 1.041 176.765 175.800 -0.126 0.000 0.747 41 F CA 0.864 58.609 58.000 -0.424 0.000 1.222 41 F CB -2.398 36.435 39.000 -0.279 0.000 1.457 41 F HN 0.840 nan 8.300 nan 0.000 0.383 42 T N -2.662 111.905 114.554 0.023 0.000 2.940 42 T HA 0.664 5.013 4.350 -0.001 0.000 0.288 42 T C 1.170 175.964 174.700 0.157 0.000 1.033 42 T CA -0.317 61.844 62.100 0.102 0.000 1.033 42 T CB 1.791 70.711 68.868 0.086 0.000 1.079 42 T HN 0.117 nan 8.240 nan 0.000 0.496 43 G N 0.631 109.513 108.800 0.137 0.000 2.480 43 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.216 43 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.216 43 G C 1.312 176.295 174.900 0.138 0.000 1.200 43 G CA 0.777 45.960 45.100 0.137 0.000 0.782 43 G HN 0.790 nan 8.290 nan 0.000 0.554 44 I N 0.300 120.942 120.570 0.120 0.000 2.226 44 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 44 I C 2.869 179.066 176.117 0.134 0.000 1.100 44 I CA 0.578 61.944 61.300 0.111 0.000 1.374 44 I CB -0.354 37.705 38.000 0.098 0.000 1.057 44 I HN 0.196 nan 8.210 nan 0.000 0.413 45 C N 0.153 119.555 119.300 0.170 0.000 2.413 45 C HA -0.201 4.258 4.460 -0.001 0.000 0.276 45 C C 2.892 178.030 174.990 0.247 0.000 1.248 45 C CA 1.081 60.212 59.018 0.189 0.000 1.742 45 C CB -0.967 26.914 27.740 0.235 0.000 2.017 45 C HN 0.523 nan 8.230 nan 0.000 0.481 46 Q N 1.241 121.259 119.800 0.365 0.000 2.061 46 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 46 Q C 2.246 178.361 176.000 0.192 0.000 0.984 46 Q CA 2.403 58.447 55.803 0.402 0.000 0.846 46 Q CB -0.828 28.139 28.738 0.382 0.000 0.902 46 Q HN 0.588 nan 8.270 nan 0.000 0.421 47 G N -0.093 108.790 108.800 0.138 0.000 2.442 47 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 47 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 47 G C 1.157 176.076 174.900 0.032 0.000 1.141 47 G CA 0.923 46.069 45.100 0.076 0.000 0.763 47 G HN 0.493 nan 8.290 nan 0.000 0.554 48 E N -0.061 120.153 120.200 0.024 0.000 2.072 48 E HA 0.059 4.408 4.350 -0.001 0.000 0.190 48 E C 2.524 179.071 176.600 -0.088 0.000 0.982 48 E CA 0.327 56.714 56.400 -0.020 0.000 0.803 48 E CB -0.141 29.580 29.700 0.035 0.000 0.755 48 E HN 0.353 nan 8.360 nan 0.000 0.453 49 L N 1.112 122.237 121.223 -0.163 0.000 2.313 49 L HA -0.105 4.235 4.340 -0.001 0.000 0.214 49 L C 1.641 178.401 176.870 -0.183 0.000 1.119 49 L CA 0.612 55.227 54.840 -0.375 0.000 0.809 49 L CB -0.257 41.286 42.059 -0.859 0.000 0.933 49 L HN 0.046 nan 8.230 nan 0.000 0.449 50 D N -0.099 120.318 120.400 0.029 0.000 2.144 50 D HA -0.212 4.428 4.640 -0.001 0.000 0.200 50 D C 2.138 178.447 176.300 0.015 0.000 0.978 50 D CA 0.982 55.060 54.000 0.131 0.000 0.833 50 D CB 0.058 40.914 40.800 0.093 0.000 0.961 50 D HN 0.278 nan 8.370 nan 0.000 0.470 51 Q N -0.317 119.467 119.800 -0.026 0.000 2.167 51 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 51 Q C 2.006 178.008 176.000 0.004 0.000 0.970 51 Q CA 0.569 56.355 55.803 -0.027 0.000 0.855 51 Q CB -0.004 28.735 28.738 0.002 0.000 0.911 51 Q HN 0.159 nan 8.270 nan 0.000 0.438 52 L N 0.841 122.009 121.223 -0.091 0.000 2.072 52 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 52 L C 2.453 179.276 176.870 -0.078 0.000 1.079 52 L CA 1.656 56.377 54.840 -0.199 0.000 0.752 52 L CB -0.525 41.185 42.059 -0.583 0.000 0.906 52 L HN 0.124 nan 8.230 nan 0.000 0.436 53 R N -0.438 120.065 120.500 0.005 0.000 2.080 53 R HA -0.183 4.156 4.340 -0.001 0.000 0.236 53 R C 1.678 178.012 176.300 0.057 0.000 1.137 53 R CA 2.015 58.233 56.100 0.195 0.000 0.943 53 R CB -0.428 30.078 30.300 0.342 0.000 0.846 53 R HN 0.372 nan 8.270 nan 0.000 0.431 54 D N -0.319 120.019 120.400 -0.104 0.000 2.309 54 D HA -0.121 4.519 4.640 -0.001 0.000 0.212 54 D C 0.582 176.662 176.300 -0.366 0.000 0.968 54 D CA 1.087 54.915 54.000 -0.288 0.000 0.882 54 D CB -0.030 40.481 40.800 -0.482 0.000 0.918 54 D HN 0.468 nan 8.370 nan 0.000 0.503 55 H N -0.486 118.652 119.070 0.114 0.000 2.510 55 H HA 0.144 4.699 4.556 -0.001 0.000 0.266 55 H C 1.595 177.015 175.328 0.153 0.000 1.146 55 H CA -0.444 55.667 56.048 0.106 0.000 0.993 55 H CB 0.294 30.132 29.762 0.127 0.000 1.727 55 H HN -0.004 nan 8.280 nan 0.000 0.590 56 L N 2.353 123.713 121.223 0.228 0.000 2.089 56 L HA -0.089 4.250 4.340 -0.001 0.000 0.213 56 L C -0.844 176.115 176.870 0.150 0.000 1.079 56 L CA 1.795 56.772 54.840 0.229 0.000 0.758 56 L CB -0.832 41.338 42.059 0.185 0.000 0.891 56 L HN 0.131 nan 8.230 nan 0.000 0.433 57 P HA -0.143 nan 4.420 nan 0.000 0.222 57 P C 1.102 178.357 177.300 -0.075 0.000 1.147 57 P CA 1.255 64.364 63.100 0.014 0.000 0.790 57 P CB 0.011 31.717 31.700 0.009 0.000 0.780 58 E N -1.975 118.096 120.200 -0.214 0.000 2.285 58 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 58 E C 0.990 177.248 176.600 -0.571 0.000 0.997 58 E CA 0.896 57.007 56.400 -0.483 0.000 0.845 58 E CB -0.316 28.890 29.700 -0.823 0.000 0.782 58 E HN 0.350 nan 8.360 nan 0.000 0.491 59 F N 0.597 120.542 119.950 -0.009 0.000 2.622 59 F HA 0.244 4.771 4.527 -0.001 0.000 0.288 59 F C 0.781 176.558 175.800 -0.038 0.000 1.120 59 F CA 0.082 58.060 58.000 -0.037 0.000 1.423 59 F CB 0.621 39.577 39.000 -0.073 0.000 1.127 59 F HN -0.239 nan 8.300 nan 0.000 0.588 60 E N 1.506 121.787 120.200 0.136 0.000 2.207 60 E HA 0.302 4.651 4.350 -0.001 0.000 0.250 60 E C -1.021 175.618 176.600 0.066 0.000 0.890 60 E CA -0.372 56.088 56.400 0.100 0.000 0.749 60 E CB 0.706 30.476 29.700 0.117 0.000 1.193 60 E HN 0.339 nan 8.360 nan 0.000 0.423 61 N N 0.575 119.305 118.700 0.051 0.000 3.522 61 N HA 0.150 4.889 4.740 -0.001 0.000 0.328 61 N C 0.080 175.615 175.510 0.040 0.000 1.623 61 N CA -0.598 52.472 53.050 0.034 0.000 0.812 61 N CB 0.262 38.752 38.487 0.005 0.000 2.008 61 N HN -0.076 nan 8.380 nan 0.000 0.601 62 D N -0.673 119.744 120.400 0.028 0.000 2.178 62 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 62 D C 0.002 176.324 176.300 0.036 0.000 0.980 62 D CA 1.313 55.331 54.000 0.030 0.000 0.842 62 D CB -0.114 40.697 40.800 0.019 0.000 0.948 62 D HN 0.473 nan 8.370 nan 0.000 0.472 63 D N -0.627 119.790 120.400 0.028 0.000 2.423 63 D HA 0.094 4.734 4.640 -0.001 0.000 0.212 63 D C 0.215 176.537 176.300 0.037 0.000 1.060 63 D CA 0.329 54.347 54.000 0.029 0.000 0.872 63 D CB 0.728 41.536 40.800 0.013 0.000 1.012 63 D HN -0.055 nan 8.370 nan 0.000 0.503 64 S N -0.234 115.488 115.700 0.037 0.000 2.599 64 S HA 0.818 5.287 4.470 -0.001 0.000 0.287 64 S C -0.727 173.900 174.600 0.045 0.000 1.105 64 S CA -0.805 57.416 58.200 0.036 0.000 0.899 64 S CB 2.774 65.995 63.200 0.035 0.000 1.100 64 S HN 0.180 nan 8.310 nan 0.000 0.482 65 A N 0.808 123.623 122.820 -0.008 0.000 2.475 65 A HA 0.928 5.248 4.320 -0.001 0.000 0.301 65 A C -1.055 176.452 177.584 -0.127 0.000 1.059 65 A CA -0.760 51.245 52.037 -0.054 0.000 0.710 65 A CB 1.460 20.355 19.000 -0.175 0.000 1.288 65 A HN 1.194 nan 8.150 nan 0.000 0.408 66 A N 1.297 124.051 122.820 -0.109 0.000 2.371 66 A HA 0.804 5.123 4.320 -0.001 0.000 0.311 66 A C -1.228 176.255 177.584 -0.169 0.000 1.068 66 A CA -0.401 51.523 52.037 -0.189 0.000 0.744 66 A CB 0.868 19.716 19.000 -0.253 0.000 1.239 66 A HN 0.943 nan 8.150 nan 0.000 0.435 67 L N 1.842 122.944 121.223 -0.203 0.000 2.439 67 L HA 0.673 5.013 4.340 -0.001 0.000 0.270 67 L C 0.216 176.975 176.870 -0.185 0.000 0.972 67 L CA -0.642 54.127 54.840 -0.118 0.000 0.836 67 L CB 2.008 44.022 42.059 -0.075 0.000 1.255 67 L HN 0.806 nan 8.230 nan 0.000 0.404 68 A N 5.002 127.777 122.820 -0.075 0.000 2.309 68 A HA 0.862 5.181 4.320 -0.001 0.000 0.298 68 A C -0.497 177.055 177.584 -0.054 0.000 1.165 68 A CA -0.264 51.762 52.037 -0.018 0.000 0.821 68 A CB 0.451 19.538 19.000 0.146 0.000 1.102 68 A HN 0.672 nan 8.150 nan 0.000 0.500 69 I N 1.519 121.967 120.570 -0.203 0.000 2.498 69 I HA 0.553 4.722 4.170 -0.001 0.000 0.290 69 I C 0.032 175.859 176.117 -0.483 0.000 1.032 69 I CA -0.242 60.807 61.300 -0.418 0.000 1.073 69 I CB 2.187 39.639 38.000 -0.914 0.000 1.251 69 I HN 0.622 nan 8.210 nan 0.000 0.426 70 S N 3.019 118.460 115.700 -0.431 0.000 2.596 70 S HA 0.357 4.827 4.470 -0.001 0.000 0.270 70 S C 0.429 174.962 174.600 -0.111 0.000 1.155 70 S CA -0.604 57.296 58.200 -0.501 0.000 0.827 70 S CB 1.930 64.326 63.200 -1.340 0.000 1.130 70 S HN 0.520 nan 8.310 nan 0.000 0.467 71 V N 1.242 121.102 119.914 -0.089 0.000 3.444 71 V HA 0.352 4.472 4.120 -0.001 0.000 0.271 71 V C 1.063 177.154 176.094 -0.005 0.000 1.188 71 V CA 0.962 63.219 62.300 -0.072 0.000 1.168 71 V CB -1.512 30.202 31.823 -0.181 0.000 0.810 71 V HN 0.771 nan 8.190 nan 0.000 0.500 72 G N 1.875 110.627 108.800 -0.081 0.000 2.539 72 G HA2 0.497 4.457 3.960 -0.001 0.000 0.258 72 G HA3 0.497 4.457 3.960 -0.001 0.000 0.258 72 G C -2.482 172.154 174.900 -0.440 0.000 1.202 72 G CA -0.975 43.965 45.100 -0.267 0.000 0.851 72 G HN 0.432 nan 8.290 nan 0.000 0.556 73 P HA 0.233 nan 4.420 nan 0.000 0.278 73 P C -2.231 174.789 177.300 -0.467 0.000 1.258 73 P CA -1.627 61.018 63.100 -0.758 0.000 0.811 73 P CB 1.948 32.903 31.700 -1.241 0.000 1.063 74 P HA -0.120 nan 4.420 nan 0.000 0.215 74 P C -1.328 175.944 177.300 -0.047 0.000 1.157 74 P CA 2.694 65.747 63.100 -0.078 0.000 0.874 74 P CB -1.762 29.918 31.700 -0.032 0.000 0.790 75 P HA -0.134 nan 4.420 nan 0.000 0.218 75 P C 1.454 178.774 177.300 0.033 0.000 1.148 75 P CA 1.847 64.930 63.100 -0.028 0.000 0.822 75 P CB -0.632 31.029 31.700 -0.065 0.000 0.784 76 T N -2.119 112.422 114.554 -0.022 0.000 2.770 76 T HA -0.129 4.220 4.350 -0.001 0.000 0.263 76 T C 1.532 176.348 174.700 0.193 0.000 1.039 76 T CA 1.263 63.422 62.100 0.098 0.000 1.142 76 T CB -1.009 67.849 68.868 -0.017 0.000 0.868 76 T HN 0.345 nan 8.240 nan 0.000 0.435 77 H N 0.239 119.388 119.070 0.132 0.000 2.421 77 H HA -0.004 4.552 4.556 -0.001 0.000 0.298 77 H C 2.439 177.881 175.328 0.190 0.000 1.087 77 H CA 0.974 57.148 56.048 0.210 0.000 1.330 77 H CB 0.145 30.011 29.762 0.173 0.000 1.388 77 H HN 0.060 nan 8.280 nan 0.000 0.526 78 K N 1.088 121.632 120.400 0.240 0.000 2.002 78 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 78 K C 1.860 178.552 176.600 0.154 0.000 1.048 78 K CA 1.101 57.477 56.287 0.149 0.000 0.930 78 K CB -0.325 32.230 32.500 0.093 0.000 0.714 78 K HN 0.147 nan 8.250 nan 0.000 0.438 79 I N -0.270 120.424 120.570 0.207 0.000 2.226 79 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 79 I C 2.130 178.440 176.117 0.322 0.000 1.100 79 I CA 0.963 62.406 61.300 0.238 0.000 1.374 79 I CB -1.265 36.906 38.000 0.284 0.000 1.057 79 I HN 0.350 nan 8.210 nan 0.000 0.413 80 W N 2.082 123.456 121.300 0.123 0.000 2.381 80 W HA -0.097 4.563 4.660 -0.001 0.000 0.301 80 W C 2.641 179.064 176.519 -0.161 0.000 1.205 80 W CA 1.946 59.258 57.345 -0.056 0.000 1.285 80 W CB -0.412 28.809 29.460 -0.399 0.000 1.133 80 W HN 0.127 nan 8.180 nan 0.000 0.521 81 A N -0.453 122.373 122.820 0.010 0.000 1.877 81 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 81 A C 1.986 179.388 177.584 -0.303 0.000 1.186 81 A CA 2.636 54.552 52.037 -0.202 0.000 0.620 81 A CB -1.351 17.631 19.000 -0.030 0.000 0.822 81 A HN 0.254 nan 8.150 nan 0.000 0.443 82 T N 0.373 114.853 114.554 -0.123 0.000 2.746 82 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 82 T C 1.933 176.544 174.700 -0.149 0.000 1.039 82 T CA 1.750 63.786 62.100 -0.106 0.000 1.142 82 T CB -0.278 68.576 68.868 -0.024 0.000 0.866 82 T HN 0.640 nan 8.240 nan 0.000 0.444 83 Q N 0.437 120.165 119.800 -0.120 0.000 2.378 83 Q HA 0.124 4.464 4.340 -0.001 0.000 0.205 83 Q C 1.883 177.724 176.000 -0.264 0.000 0.954 83 Q CA 0.686 56.426 55.803 -0.105 0.000 0.901 83 Q CB 0.166 28.938 28.738 0.057 0.000 0.981 83 Q HN 0.351 nan 8.270 nan 0.000 0.483 84 S N -0.778 114.565 115.700 -0.596 0.000 2.539 84 S HA 0.212 4.681 4.470 -0.001 0.000 0.221 84 S C 1.021 175.110 174.600 -0.852 0.000 0.987 84 S CA 0.416 58.042 58.200 -0.957 0.000 0.929 84 S CB 1.050 62.968 63.200 -2.137 0.000 0.832 84 S HN 0.584 nan 8.310 nan 0.000 0.492 85 G N 1.883 110.341 108.800 -0.570 0.000 2.176 85 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.252 85 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.252 85 G C -0.244 174.519 174.900 -0.228 0.000 1.024 85 G CA -0.337 44.576 45.100 -0.312 0.000 0.755 85 G HN 0.363 nan 8.290 nan 0.000 0.507 86 F N 1.055 120.788 119.950 -0.361 0.000 2.438 86 F HA 0.521 5.047 4.527 -0.001 0.000 0.356 86 F C 1.642 177.126 175.800 -0.527 0.000 1.099 86 F CA -0.417 57.226 58.000 -0.595 0.000 1.185 86 F CB 1.390 39.785 39.000 -1.007 0.000 1.115 86 F HN 0.147 nan 8.300 nan 0.000 0.526 87 T N -0.355 114.075 114.554 -0.206 0.000 3.044 87 T HA 0.243 4.593 4.350 -0.001 0.000 0.260 87 T C 0.226 174.895 174.700 -0.053 0.000 1.019 87 T CA -0.221 61.820 62.100 -0.097 0.000 0.921 87 T CB -0.828 68.053 68.868 0.021 0.000 1.053 87 T HN 0.200 nan 8.240 nan 0.000 0.533 88 F N 0.884 120.839 119.950 0.009 0.000 2.375 88 F HA 0.827 5.353 4.527 -0.001 0.000 0.317 88 F C -2.965 172.822 175.800 -0.021 0.000 1.124 88 F CA -3.467 54.523 58.000 -0.017 0.000 1.050 88 F CB -0.757 38.202 39.000 -0.069 0.000 1.314 88 F HN -0.279 nan 8.300 nan 0.000 0.511 89 P HA 0.312 nan 4.420 nan 0.000 0.280 89 P C -1.208 176.154 177.300 0.104 0.000 1.244 89 P CA -0.049 63.121 63.100 0.115 0.000 0.784 89 P CB 1.059 32.841 31.700 0.136 0.000 0.913 90 L N 4.191 125.419 121.223 0.008 0.000 2.298 90 L HA 0.391 4.731 4.340 -0.001 0.000 0.284 90 L C -0.377 176.485 176.870 -0.012 0.000 1.013 90 L CA 0.011 54.811 54.840 -0.067 0.000 0.824 90 L CB 0.925 42.866 42.059 -0.196 0.000 1.221 90 L HN 0.196 nan 8.230 nan 0.000 0.418 91 L N 1.939 123.146 121.223 -0.027 0.000 2.325 91 L HA 0.557 4.897 4.340 -0.001 0.000 0.278 91 L C 0.085 177.018 176.870 0.105 0.000 1.023 91 L CA -0.540 54.324 54.840 0.040 0.000 0.811 91 L CB 1.753 43.790 42.059 -0.037 0.000 1.249 91 L HN 0.497 nan 8.230 nan 0.000 0.431 92 S N 0.871 116.663 115.700 0.154 0.000 2.410 92 S HA 0.107 4.576 4.470 -0.001 0.000 0.304 92 S C -0.101 174.556 174.600 0.095 0.000 1.095 92 S CA -0.397 57.897 58.200 0.156 0.000 1.089 92 S CB 0.748 64.014 63.200 0.111 0.000 0.968 92 S HN 0.504 nan 8.310 nan 0.000 0.480 93 D N 2.252 122.684 120.400 0.053 0.000 3.179 93 D HA 0.186 4.826 4.640 -0.001 0.000 0.267 93 D C 0.439 176.756 176.300 0.029 0.000 1.348 93 D CA -0.442 53.562 54.000 0.005 0.000 0.897 93 D CB -0.364 40.413 40.800 -0.038 0.000 1.062 93 D HN 0.511 nan 8.370 nan 0.000 0.494 94 F N -0.204 119.718 119.950 -0.047 0.000 2.219 94 F HA 0.223 4.751 4.527 0.000 0.000 0.294 94 F C 0.163 176.079 175.800 0.194 0.000 1.086 94 F CA 0.433 58.415 58.000 -0.030 0.000 1.330 94 F CB 0.412 39.403 39.000 -0.016 0.000 1.047 94 F HN 0.076 nan 8.300 nan 0.000 0.495 95 W N 3.082 124.323 121.300 -0.099 0.000 3.097 95 W HA 0.269 4.928 4.660 -0.001 0.000 0.325 95 W C -2.630 173.872 176.519 -0.027 0.000 1.056 95 W CA -1.911 55.339 57.345 -0.159 0.000 1.254 95 W CB 0.486 29.860 29.460 -0.144 0.000 1.202 95 W HN -0.204 nan 8.180 nan 0.000 0.400 96 P HA -0.091 nan 4.420 nan 0.000 0.264 96 P C -0.260 176.938 177.300 -0.171 0.000 1.183 96 P CA 0.698 63.500 63.100 -0.496 0.000 0.763 96 P CB 0.301 31.771 31.700 -0.384 0.000 0.807 97 H N 2.768 121.724 119.070 -0.190 0.000 3.145 97 H HA 0.190 4.746 4.556 -0.001 0.000 0.263 97 H C 1.410 176.586 175.328 -0.252 0.000 1.057 97 H CA 1.202 57.197 56.048 -0.089 0.000 1.477 97 H CB -0.615 29.169 29.762 0.036 0.000 1.529 97 H HN 0.817 nan 8.280 nan 0.000 0.508 98 G N 3.658 112.366 108.800 -0.153 0.000 2.198 98 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 98 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 98 G C 1.264 175.883 174.900 -0.468 0.000 1.025 98 G CA 0.577 45.462 45.100 -0.360 0.000 0.769 98 G HN 0.836 nan 8.290 nan 0.000 0.507 99 A N -0.978 121.681 122.820 -0.268 0.000 1.933 99 A HA 0.226 4.545 4.320 -0.001 0.000 0.218 99 A C 2.552 180.070 177.584 -0.110 0.000 1.175 99 A CA 2.473 54.385 52.037 -0.209 0.000 0.628 99 A CB -0.252 18.656 19.000 -0.153 0.000 0.814 99 A HN 1.094 nan 8.150 nan 0.000 0.444 100 V N -0.360 119.526 119.914 -0.047 0.000 2.453 100 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 100 V C 2.808 178.983 176.094 0.135 0.000 1.048 100 V CA 2.081 64.427 62.300 0.076 0.000 1.049 100 V CB -0.638 31.162 31.823 -0.039 0.000 0.672 100 V HN 0.700 nan 8.190 nan 0.000 0.457 101 S N -0.411 115.320 115.700 0.052 0.000 2.370 101 S HA -0.318 4.151 4.470 -0.001 0.000 0.226 101 S C 2.042 176.609 174.600 -0.056 0.000 1.033 101 S CA 2.149 60.304 58.200 -0.076 0.000 1.011 101 S CB -0.255 62.997 63.200 0.086 0.000 0.852 101 S HN 0.688 nan 8.310 nan 0.000 0.457 102 Q N 0.154 119.889 119.800 -0.108 0.000 2.079 102 Q HA 0.030 4.370 4.340 -0.001 0.000 0.200 102 Q C 2.544 178.527 176.000 -0.028 0.000 0.974 102 Q CA 1.396 57.158 55.803 -0.069 0.000 0.840 102 Q CB -0.410 28.201 28.738 -0.211 0.000 0.898 102 Q HN 0.745 nan 8.270 nan 0.000 0.430 103 A N -0.310 122.497 122.820 -0.021 0.000 2.015 103 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 103 A C 1.259 178.771 177.584 -0.120 0.000 1.163 103 A CA 1.010 53.015 52.037 -0.053 0.000 0.646 103 A CB -0.479 18.504 19.000 -0.028 0.000 0.806 103 A HN 0.426 nan 8.150 nan 0.000 0.448 104 Y N -0.798 119.399 120.300 -0.172 0.000 2.466 104 Y HA 0.314 4.864 4.550 -0.001 0.000 0.272 104 Y C 1.764 177.587 175.900 -0.128 0.000 1.169 104 Y CA 0.385 58.329 58.100 -0.260 0.000 1.285 104 Y CB 0.171 38.325 38.460 -0.510 0.000 1.078 104 Y HN 0.445 nan 8.280 nan 0.000 0.523 105 G N 0.635 109.456 108.800 0.035 0.000 2.160 105 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.251 105 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.251 105 G C 0.451 175.394 174.900 0.073 0.000 1.008 105 G CA 0.627 45.761 45.100 0.056 0.000 0.724 105 G HN 0.580 nan 8.290 nan 0.000 0.514 106 V N -3.399 116.534 119.914 0.032 0.000 3.085 106 V HA 0.705 4.824 4.120 -0.001 0.000 0.345 106 V C 0.353 176.484 176.094 0.062 0.000 1.397 106 V CA -0.774 61.525 62.300 -0.002 0.000 1.165 106 V CB -0.211 31.538 31.823 -0.123 0.000 1.153 106 V HN 0.524 nan 8.190 nan 0.000 0.495 107 F N 2.787 122.701 119.950 -0.060 0.000 2.411 107 F HA 0.499 5.026 4.527 -0.000 0.000 0.350 107 F C 0.481 176.279 175.800 -0.002 0.000 1.114 107 F CA -1.311 56.676 58.000 -0.022 0.000 1.135 107 F CB 0.995 39.991 39.000 -0.006 0.000 1.120 107 F HN 0.288 nan 8.300 nan 0.000 0.495 108 N N 4.719 123.098 118.700 -0.536 0.000 2.402 108 N HA 0.019 4.759 4.740 -0.001 0.000 0.252 108 N C 1.085 176.144 175.510 -0.753 0.000 1.118 108 N CA -0.017 52.758 53.050 -0.458 0.000 0.945 108 N CB 0.517 38.823 38.487 -0.302 0.000 1.147 108 N HN 0.879 nan 8.380 nan 0.000 0.495 109 E N 2.466 122.426 120.200 -0.401 0.000 2.110 109 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 109 E C 1.002 177.483 176.600 -0.200 0.000 0.988 109 E CA 1.448 57.703 56.400 -0.243 0.000 0.804 109 E CB 0.289 29.971 29.700 -0.030 0.000 0.745 109 E HN 0.700 nan 8.360 nan 0.000 0.458 110 Q N 0.063 119.761 119.800 -0.170 0.000 2.049 110 Q HA 0.016 4.356 4.340 -0.001 0.000 0.198 110 Q C 1.959 177.883 176.000 -0.127 0.000 0.971 110 Q CA 1.699 57.434 55.803 -0.113 0.000 0.833 110 Q CB -0.262 28.428 28.738 -0.080 0.000 0.896 110 Q HN 0.332 nan 8.270 nan 0.000 0.434 111 A N -0.310 122.409 122.820 -0.168 0.000 2.072 111 A HA 0.372 4.692 4.320 -0.001 0.000 0.216 111 A C 1.558 179.062 177.584 -0.135 0.000 1.156 111 A CA 0.848 52.807 52.037 -0.129 0.000 0.701 111 A CB -0.529 18.408 19.000 -0.105 0.000 0.816 111 A HN 0.471 nan 8.150 nan 0.000 0.458 112 G N -0.544 108.083 108.800 -0.288 0.000 2.160 112 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.244 112 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.244 112 G C 0.099 175.079 174.900 0.133 0.000 1.022 112 G CA 0.540 45.565 45.100 -0.124 0.000 0.741 112 G HN 1.491 nan 8.290 nan 0.000 0.508 113 I N -3.636 116.835 120.570 -0.165 0.000 3.074 113 I HA 0.911 5.081 4.170 -0.001 0.000 0.310 113 I C 0.186 176.305 176.117 0.003 0.000 1.153 113 I CA -1.341 59.998 61.300 0.066 0.000 0.993 113 I CB 1.948 39.972 38.000 0.040 0.000 1.237 113 I HN 0.488 nan 8.210 nan 0.000 0.443 114 A N 2.874 125.800 122.820 0.176 0.000 2.354 114 A HA 0.487 4.807 4.320 -0.001 0.000 0.269 114 A C -0.105 177.540 177.584 0.101 0.000 1.109 114 A CA -0.515 51.633 52.037 0.187 0.000 0.800 114 A CB 0.044 19.196 19.000 0.254 0.000 1.045 114 A HN 0.803 nan 8.150 nan 0.000 0.489 115 N N 0.350 119.089 118.700 0.065 0.000 2.322 115 N HA 0.147 4.886 4.740 -0.001 0.000 0.270 115 N C -0.051 175.531 175.510 0.121 0.000 1.286 115 N CA -0.061 53.027 53.050 0.062 0.000 0.948 115 N CB 0.233 38.733 38.487 0.023 0.000 1.164 115 N HN 0.559 nan 8.380 nan 0.000 0.551 116 R N 0.218 120.789 120.500 0.119 0.000 4.164 116 R HA 0.233 4.573 4.340 -0.001 0.000 0.195 116 R C 0.383 176.750 176.300 0.112 0.000 1.712 116 R CA -0.295 55.903 56.100 0.163 0.000 1.457 116 R CB -0.532 29.866 30.300 0.163 0.000 1.387 116 R HN 0.406 nan 8.270 nan 0.000 0.785 117 G N 0.483 109.348 108.800 0.109 0.000 2.395 117 G HA2 0.361 4.321 3.960 -0.001 0.000 0.283 117 G HA3 0.361 4.321 3.960 -0.001 0.000 0.283 117 G C -0.472 174.421 174.900 -0.013 0.000 1.178 117 G CA -0.129 44.948 45.100 -0.038 0.000 0.837 117 G HN 0.204 nan 8.290 nan 0.000 0.518 118 T N 0.634 114.976 114.554 -0.354 0.000 2.916 118 T HA 0.617 4.967 4.350 -0.001 0.000 0.298 118 T C -1.201 173.170 174.700 -0.547 0.000 1.031 118 T CA -0.226 61.695 62.100 -0.298 0.000 0.993 118 T CB 1.305 70.022 68.868 -0.252 0.000 1.045 118 T HN 0.357 nan 8.240 nan 0.000 0.454 119 F N 0.403 120.396 119.950 0.071 0.000 2.613 119 F HA 0.696 5.223 4.527 -0.000 0.000 0.310 119 F C -0.632 175.242 175.800 0.123 0.000 1.085 119 F CA -1.168 56.930 58.000 0.163 0.000 0.945 119 F CB 1.920 41.035 39.000 0.191 0.000 1.298 119 F HN 0.235 nan 8.300 nan 0.000 0.455 120 V N 2.998 123.147 119.914 0.392 0.000 2.444 120 V HA 0.528 4.647 4.120 -0.001 0.000 0.294 120 V C -0.838 175.388 176.094 0.221 0.000 1.022 120 V CA -0.766 61.666 62.300 0.221 0.000 0.850 120 V CB 1.801 33.735 31.823 0.185 0.000 0.992 120 V HN 0.530 nan 8.190 nan 0.000 0.426 121 V N 4.978 124.981 119.914 0.149 0.000 2.398 121 V HA 0.391 4.510 4.120 -0.001 0.000 0.286 121 V C -0.005 176.140 176.094 0.084 0.000 1.026 121 V CA -0.740 61.635 62.300 0.126 0.000 0.868 121 V CB 1.836 33.725 31.823 0.111 0.000 0.982 121 V HN 1.050 nan 8.190 nan 0.000 0.443 122 D N 4.422 124.871 120.400 0.082 0.000 2.447 122 D HA 0.166 4.805 4.640 -0.001 0.000 0.265 122 D C 1.000 177.333 176.300 0.056 0.000 1.250 122 D CA -0.573 53.466 54.000 0.065 0.000 1.046 122 D CB 0.670 41.508 40.800 0.062 0.000 1.095 122 D HN 0.303 nan 8.370 nan 0.000 0.555 123 R N -0.828 119.702 120.500 0.050 0.000 2.237 123 R HA 0.004 4.343 4.340 -0.001 0.000 0.219 123 R C 1.602 177.925 176.300 0.040 0.000 1.080 123 R CA 0.804 56.934 56.100 0.049 0.000 0.995 123 R CB -0.168 30.157 30.300 0.043 0.000 0.875 123 R HN 0.317 nan 8.270 nan 0.000 0.462 124 S N -0.828 114.893 115.700 0.036 0.000 2.558 124 S HA 0.117 4.587 4.470 -0.001 0.000 0.217 124 S C 1.188 175.802 174.600 0.024 0.000 0.975 124 S CA 0.651 58.867 58.200 0.026 0.000 0.912 124 S CB 0.995 64.209 63.200 0.024 0.000 0.776 124 S HN 0.647 nan 8.310 nan 0.000 0.526 125 G N 1.249 110.068 108.800 0.033 0.000 2.141 125 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.231 125 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.231 125 G C -0.058 174.859 174.900 0.029 0.000 0.984 125 G CA -0.387 44.730 45.100 0.028 0.000 0.660 125 G HN 0.377 nan 8.290 nan 0.000 0.525 126 I N 1.291 121.885 120.570 0.040 0.000 2.428 126 I HA 0.416 4.585 4.170 -0.001 0.000 0.296 126 I C 1.204 177.368 176.117 0.078 0.000 0.985 126 I CA -1.553 59.773 61.300 0.044 0.000 1.260 126 I CB 1.280 39.304 38.000 0.040 0.000 1.389 126 I HN 0.025 nan 8.210 nan 0.000 0.484 127 I N 6.577 127.201 120.570 0.090 0.000 2.517 127 I HA 0.074 4.243 4.170 -0.001 0.000 0.285 127 I C 1.195 177.406 176.117 0.158 0.000 1.106 127 I CA -0.027 61.369 61.300 0.160 0.000 1.402 127 I CB 0.463 38.574 38.000 0.184 0.000 1.399 127 I HN 0.455 nan 8.210 nan 0.000 0.535 128 R N 5.341 125.957 120.500 0.193 0.000 2.404 128 R HA 0.273 4.613 4.340 -0.001 0.000 0.237 128 R C -0.629 175.827 176.300 0.259 0.000 0.907 128 R CA 0.060 56.269 56.100 0.182 0.000 1.063 128 R CB 0.487 30.878 30.300 0.153 0.000 1.134 128 R HN 0.515 nan 8.270 nan 0.000 0.529 129 F N 0.344 120.367 119.950 0.122 0.000 2.588 129 F HA 0.637 5.163 4.527 -0.001 0.000 0.314 129 F C -1.811 174.041 175.800 0.086 0.000 1.134 129 F CA -1.114 56.939 58.000 0.088 0.000 0.961 129 F CB 1.840 40.882 39.000 0.070 0.000 1.239 129 F HN -0.059 nan 8.300 nan 0.000 0.448 130 A N 5.130 127.488 122.820 -0.770 0.000 2.459 130 A HA 0.705 5.024 4.320 -0.001 0.000 0.296 130 A C -1.498 175.579 177.584 -0.844 0.000 1.039 130 A CA -0.345 51.293 52.037 -0.666 0.000 0.698 130 A CB 1.590 20.503 19.000 -0.146 0.000 1.261 130 A HN 0.922 nan 8.150 nan 0.000 0.405 131 E N 1.576 121.307 120.200 -0.781 0.000 2.407 131 E HA 0.724 5.074 4.350 -0.001 0.000 0.279 131 E C -1.623 174.777 176.600 -0.333 0.000 1.012 131 E CA -0.861 55.270 56.400 -0.449 0.000 0.800 131 E CB 1.770 31.297 29.700 -0.289 0.000 1.276 131 E HN 0.747 nan 8.360 nan 0.000 0.452 132 M N 2.673 122.174 119.600 -0.164 0.000 2.221 132 M HA 0.381 4.861 4.480 -0.001 0.000 0.259 132 M C -2.016 174.270 176.300 -0.024 0.000 1.001 132 M CA -0.424 54.821 55.300 -0.092 0.000 1.009 132 M CB 1.599 34.151 32.600 -0.080 0.000 1.939 132 M HN 0.560 nan 8.290 nan 0.000 0.477 133 K N 2.285 122.697 120.400 0.020 0.000 2.185 133 K HA 0.525 4.844 4.320 -0.001 0.000 0.240 133 K C -0.508 176.117 176.600 0.041 0.000 0.983 133 K CA -0.967 55.342 56.287 0.038 0.000 0.873 133 K CB 1.513 34.054 32.500 0.067 0.000 1.118 133 K HN 0.569 nan 8.250 nan 0.000 0.441 134 Q N 1.419 121.240 119.800 0.035 0.000 2.317 134 Q HA 0.122 4.462 4.340 -0.001 0.000 0.229 134 Q C -1.639 174.392 176.000 0.051 0.000 0.984 134 Q CA -1.818 54.004 55.803 0.032 0.000 0.911 134 Q CB 0.227 28.977 28.738 0.020 0.000 1.217 134 Q HN 0.364 nan 8.270 nan 0.000 0.501 135 P HA -0.142 nan 4.420 nan 0.000 0.219 135 P C 0.739 178.078 177.300 0.065 0.000 1.146 135 P CA 1.516 64.657 63.100 0.069 0.000 0.808 135 P CB 0.147 31.879 31.700 0.055 0.000 0.779 136 G N -0.935 107.894 108.800 0.048 0.000 2.985 136 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.209 136 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.209 136 G C 0.394 175.320 174.900 0.044 0.000 1.165 136 G CA -0.010 45.116 45.100 0.044 0.000 0.776 136 G HN 0.311 nan 8.290 nan 0.000 0.541 137 E N -0.837 119.392 120.200 0.049 0.000 2.243 137 E HA 0.547 4.897 4.350 -0.001 0.000 0.260 137 E C -0.554 176.081 176.600 0.057 0.000 0.985 137 E CA -0.847 55.580 56.400 0.046 0.000 0.858 137 E CB 2.576 32.301 29.700 0.042 0.000 1.210 137 E HN 0.072 nan 8.360 nan 0.000 0.411 138 V N -1.413 118.528 119.914 0.046 0.000 2.680 138 V HA 0.621 4.740 4.120 -0.001 0.000 0.309 138 V C -0.588 175.525 176.094 0.032 0.000 1.052 138 V CA -0.981 61.344 62.300 0.042 0.000 0.908 138 V CB 1.727 33.562 31.823 0.020 0.000 1.001 138 V HN 0.536 nan 8.190 nan 0.000 0.431 139 R N 1.765 122.287 120.500 0.036 0.000 2.532 139 R HA 0.459 4.799 4.340 -0.001 0.000 0.272 139 R C -0.791 175.418 176.300 -0.151 0.000 1.032 139 R CA -0.646 55.468 56.100 0.023 0.000 1.089 139 R CB 0.882 31.305 30.300 0.206 0.000 1.098 139 R HN 0.894 nan 8.270 nan 0.000 0.526 140 D N 1.373 121.672 120.400 -0.169 0.000 2.428 140 D HA 0.048 4.688 4.640 -0.001 0.000 0.221 140 D C 0.245 176.206 176.300 -0.564 0.000 1.123 140 D CA 0.028 53.873 54.000 -0.258 0.000 0.869 140 D CB 1.132 41.863 40.800 -0.116 0.000 1.032 140 D HN 0.398 nan 8.370 nan 0.000 0.506 141 Q N 2.246 121.560 119.800 -0.811 0.000 2.437 141 Q HA -0.047 4.293 4.340 -0.001 0.000 0.210 141 Q C 1.536 177.227 176.000 -0.515 0.000 0.972 141 Q CA 0.622 55.685 55.803 -1.234 0.000 0.903 141 Q CB 0.411 28.531 28.738 -1.029 0.000 0.967 141 Q HN 0.413 nan 8.270 nan 0.000 0.486 142 R N 0.192 120.502 120.500 -0.317 0.000 2.152 142 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 142 R C 2.036 178.258 176.300 -0.131 0.000 1.117 142 R CA 0.862 56.857 56.100 -0.175 0.000 0.981 142 R CB -0.157 30.060 30.300 -0.139 0.000 0.870 142 R HN 0.261 nan 8.270 nan 0.000 0.451 143 L N -0.889 120.245 121.223 -0.149 0.000 2.141 143 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 143 L C 1.968 178.711 176.870 -0.210 0.000 1.094 143 L CA 0.794 55.584 54.840 -0.083 0.000 0.763 143 L CB -0.386 41.740 42.059 0.111 0.000 0.908 143 L HN 0.285 nan 8.230 nan 0.000 0.437 144 W N 0.473 121.561 121.300 -0.353 0.000 2.379 144 W HA -0.131 4.529 4.660 -0.000 0.000 0.307 144 W C 2.943 179.366 176.519 -0.160 0.000 1.200 144 W CA 1.528 58.656 57.345 -0.363 0.000 1.297 144 W CB -1.836 27.574 29.460 -0.084 0.000 1.140 144 W HN 0.287 nan 8.180 nan 0.000 0.507 145 T N -1.706 112.957 114.554 0.181 0.000 2.746 145 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 145 T C 1.357 176.020 174.700 -0.062 0.000 1.039 145 T CA 1.750 63.840 62.100 -0.016 0.000 1.142 145 T CB -0.622 68.159 68.868 -0.144 0.000 0.866 145 T HN -0.101 nan 8.240 nan 0.000 0.444 146 D N 2.019 122.378 120.400 -0.069 0.000 2.097 146 D HA 0.024 4.664 4.640 -0.001 0.000 0.195 146 D C 2.527 178.795 176.300 -0.054 0.000 0.989 146 D CA 1.575 55.539 54.000 -0.060 0.000 0.827 146 D CB -0.744 40.029 40.800 -0.046 0.000 0.966 146 D HN 0.550 nan 8.370 nan 0.000 0.456 147 A N 0.573 123.328 122.820 -0.109 0.000 1.902 147 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 147 A C 2.426 179.996 177.584 -0.023 0.000 1.181 147 A CA 0.965 52.957 52.037 -0.075 0.000 0.623 147 A CB -0.803 18.044 19.000 -0.254 0.000 0.818 147 A HN 0.223 nan 8.150 nan 0.000 0.443 148 L N -0.904 120.301 121.223 -0.031 0.000 2.083 148 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 148 L C 3.070 179.931 176.870 -0.015 0.000 1.083 148 L CA 0.983 55.820 54.840 -0.004 0.000 0.752 148 L CB -0.502 41.562 42.059 0.008 0.000 0.899 148 L HN 0.456 nan 8.230 nan 0.000 0.433 149 A N -0.031 122.770 122.820 -0.033 0.000 1.969 149 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 149 A C 2.411 179.987 177.584 -0.012 0.000 1.169 149 A CA 1.488 53.505 52.037 -0.033 0.000 0.635 149 A CB -0.543 18.428 19.000 -0.048 0.000 0.810 149 A HN 0.389 nan 8.150 nan 0.000 0.445 150 A N -0.879 121.940 122.820 -0.001 0.000 2.168 150 A HA 0.247 4.567 4.320 -0.001 0.000 0.215 150 A C 1.780 179.377 177.584 0.022 0.000 1.152 150 A CA 0.926 52.971 52.037 0.014 0.000 0.716 150 A CB -0.372 18.645 19.000 0.028 0.000 0.794 150 A HN 0.465 nan 8.150 nan 0.000 0.465 151 L N -1.723 119.513 121.223 0.021 0.000 2.616 151 L HA 0.050 4.389 4.340 -0.001 0.000 0.229 151 L C 2.147 179.028 176.870 0.019 0.000 1.110 151 L CA 0.475 55.331 54.840 0.027 0.000 0.884 151 L CB -0.135 41.946 42.059 0.038 0.000 1.115 151 L HN 0.235 nan 8.230 nan 0.000 0.481 152 T N 0.281 114.841 114.554 0.009 0.000 2.673 152 T HA 0.220 4.570 4.350 -0.001 0.000 0.248 152 T C 0.732 175.435 174.700 0.006 0.000 1.080 152 T CA 1.122 63.225 62.100 0.005 0.000 1.203 152 T CB 0.148 69.013 68.868 -0.006 0.000 0.893 152 T HN 0.359 nan 8.240 nan 0.000 0.404 153 A N 0.000 122.821 122.820 0.002 0.000 2.254 153 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 153 A CA 0.000 52.038 52.037 0.002 0.000 0.836 153 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486