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 3eeh_1_A DATA FIRST_RESID 10 DATA SEQUENCE ERRVRELTEA TNDILWEFTA DLSEVLVINS AYEDIWGRSV AKLRENPHDF DATA SEQUENCE LNGIHPEDRE LMKDTMQSLM DGESADVECR VNATEEYQRW VWIQGEPITN DATA SEQUENCE DAGETVRVAG FARDIT 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.607 176.600 0.012 0.000 1.382 10 E CA 0.000 56.405 56.400 0.008 0.000 0.976 10 E CB 0.000 29.704 29.700 0.008 0.000 0.812 11 R N 1.289 121.798 120.500 0.014 0.000 2.073 11 R HA 0.136 4.476 4.340 0.000 0.000 0.229 11 R C 2.221 178.528 176.300 0.013 0.000 1.120 11 R CA 0.921 57.032 56.100 0.018 0.000 0.967 11 R CB -0.016 30.296 30.300 0.020 0.000 0.862 11 R HN -0.001 nan 8.270 nan 0.000 0.436 12 R N 0.617 121.122 120.500 0.008 0.000 2.073 12 R HA -0.120 4.220 4.340 0.000 0.000 0.234 12 R C 2.493 178.797 176.300 0.007 0.000 1.134 12 R CA 1.930 58.033 56.100 0.005 0.000 0.952 12 R CB -0.786 29.515 30.300 0.002 0.000 0.850 12 R HN 0.227 nan 8.270 nan 0.000 0.433 13 V N -0.684 119.235 119.914 0.007 0.000 2.343 13 V HA -0.212 3.908 4.120 0.000 0.000 0.247 13 V C 2.255 178.355 176.094 0.010 0.000 1.051 13 V CA 1.493 63.798 62.300 0.008 0.000 1.036 13 V CB -0.694 31.133 31.823 0.006 0.000 0.654 13 V HN 0.189 nan 8.190 nan 0.000 0.451 14 R N 0.351 120.859 120.500 0.013 0.000 2.091 14 R HA -0.206 4.134 4.340 0.000 0.000 0.238 14 R C 2.544 178.856 176.300 0.020 0.000 1.136 14 R CA 2.087 58.198 56.100 0.018 0.000 0.959 14 R CB -0.444 29.869 30.300 0.023 0.000 0.856 14 R HN 0.768 nan 8.270 nan 0.000 0.437 15 E N 0.939 121.149 120.200 0.017 0.000 2.153 15 E HA -0.163 4.187 4.350 0.000 0.000 0.194 15 E C 1.968 178.576 176.600 0.013 0.000 0.988 15 E CA 0.697 57.106 56.400 0.015 0.000 0.811 15 E CB 0.017 29.721 29.700 0.007 0.000 0.746 15 E HN 0.299 nan 8.360 nan 0.000 0.466 16 L N 0.234 121.464 121.223 0.011 0.000 2.131 16 L HA -0.157 4.183 4.340 0.000 0.000 0.210 16 L C 2.480 179.357 176.870 0.012 0.000 1.092 16 L CA 1.430 56.276 54.840 0.010 0.000 0.759 16 L CB -0.469 41.595 42.059 0.008 0.000 0.903 16 L HN 0.169 nan 8.230 nan 0.000 0.435 17 T N -1.147 113.416 114.554 0.014 0.000 2.904 17 T HA -0.011 4.339 4.350 0.000 0.000 0.267 17 T C 0.333 175.045 174.700 0.020 0.000 1.059 17 T CA 0.930 63.040 62.100 0.016 0.000 1.137 17 T CB -0.005 68.872 68.868 0.016 0.000 0.879 17 T HN 0.350 nan 8.240 nan 0.000 0.467 18 E N -0.062 120.152 120.200 0.024 0.000 2.349 18 E HA 0.508 4.858 4.350 0.000 0.000 0.290 18 E C -1.224 175.393 176.600 0.029 0.000 0.901 18 E CA -0.584 55.833 56.400 0.029 0.000 0.800 18 E CB 1.776 31.498 29.700 0.036 0.000 1.303 18 E HN 0.231 nan 8.360 nan 0.000 0.397 19 A N 2.411 125.246 122.820 0.026 0.000 2.546 19 A HA 0.235 4.555 4.320 0.000 0.000 0.243 19 A C 0.674 178.276 177.584 0.030 0.000 1.063 19 A CA 0.161 52.211 52.037 0.023 0.000 0.757 19 A CB -0.145 18.867 19.000 0.020 0.000 0.991 19 A HN 0.545 nan 8.150 nan 0.000 0.503 20 T N -0.045 114.521 114.554 0.021 0.000 2.913 20 T HA 0.395 4.745 4.350 0.000 0.000 0.297 20 T C 0.006 174.723 174.700 0.028 0.000 1.029 20 T CA -0.119 61.995 62.100 0.024 0.000 1.104 20 T CB 0.594 69.459 68.868 -0.004 0.000 0.964 20 T HN 0.744 nan 8.240 nan 0.000 0.532 21 N N 1.290 120.020 118.700 0.050 0.000 2.651 21 N HA 0.172 4.912 4.740 0.000 0.000 0.277 21 N C -1.586 173.980 175.510 0.094 0.000 1.787 21 N CA -0.496 52.591 53.050 0.063 0.000 0.818 21 N CB 0.467 38.997 38.487 0.073 0.000 1.316 21 N HN 0.545 nan 8.380 nan 0.000 0.503 22 D N 0.707 121.150 120.400 0.073 0.000 2.341 22 D HA 0.217 4.857 4.640 0.000 0.000 0.245 22 D C 0.571 176.963 176.300 0.153 0.000 1.106 22 D CA 0.129 54.203 54.000 0.124 0.000 0.905 22 D CB 1.363 42.184 40.800 0.035 0.000 1.202 22 D HN 0.363 nan 8.370 nan 0.000 0.426 23 I N 1.677 122.392 120.570 0.241 0.000 2.496 23 I HA 0.083 4.253 4.170 0.000 0.000 0.285 23 I C 0.122 176.368 176.117 0.216 0.000 1.080 23 I CA -0.229 61.215 61.300 0.240 0.000 1.404 23 I CB 0.431 38.623 38.000 0.320 0.000 1.403 23 I HN 0.022 nan 8.210 nan 0.000 0.539 24 L N 7.227 128.508 121.223 0.097 0.000 2.296 24 L HA 0.521 4.861 4.340 0.000 0.000 0.286 24 L C -0.701 176.141 176.870 -0.046 0.000 1.023 24 L CA -0.540 54.281 54.840 -0.032 0.000 0.812 24 L CB 1.025 43.036 42.059 -0.079 0.000 1.223 24 L HN 0.655 nan 8.230 nan 0.000 0.421 25 W N 3.054 124.245 121.300 -0.182 0.000 3.031 25 W HA 0.790 5.450 4.660 0.000 0.000 0.337 25 W C -1.348 174.960 176.519 -0.352 0.000 1.187 25 W CA -0.775 56.357 57.345 -0.354 0.000 1.166 25 W CB 2.031 31.253 29.460 -0.397 0.000 1.437 25 W HN 0.577 nan 8.180 nan 0.000 0.551 26 E N 1.592 121.656 120.200 -0.226 0.000 2.388 26 E HA 0.485 4.835 4.350 0.000 0.000 0.289 26 E C -2.357 174.000 176.600 -0.406 0.000 0.944 26 E CA -0.399 55.895 56.400 -0.177 0.000 0.792 26 E CB 2.187 31.759 29.700 -0.213 0.000 1.239 26 E HN 0.326 nan 8.360 nan 0.000 0.412 27 F N 0.759 120.776 119.950 0.111 0.000 2.593 27 F HA 0.398 4.925 4.527 -0.000 0.000 0.320 27 F C 0.663 176.478 175.800 0.026 0.000 1.060 27 F CA -0.707 57.311 58.000 0.029 0.000 0.940 27 F CB 1.982 40.976 39.000 -0.010 0.000 1.268 27 F HN 0.339 nan 8.300 nan 0.000 0.475 28 T N -1.043 113.633 114.554 0.202 0.000 2.900 28 T HA 0.347 4.697 4.350 0.000 0.000 0.307 28 T C 1.052 175.829 174.700 0.127 0.000 1.065 28 T CA -0.152 62.023 62.100 0.126 0.000 1.105 28 T CB 1.303 70.223 68.868 0.086 0.000 0.979 28 T HN 0.771 nan 8.240 nan 0.000 0.544 29 A N 1.745 124.617 122.820 0.086 0.000 2.019 29 A HA -0.044 4.276 4.320 0.000 0.000 0.219 29 A C 1.834 179.439 177.584 0.035 0.000 1.164 29 A CA 1.362 53.438 52.037 0.065 0.000 0.644 29 A CB -0.745 18.286 19.000 0.052 0.000 0.805 29 A HN 0.974 nan 8.150 nan 0.000 0.449 30 D N -0.678 119.745 120.400 0.039 0.000 2.328 30 D HA 0.119 4.759 4.640 0.000 0.000 0.226 30 D C 0.622 176.932 176.300 0.017 0.000 1.066 30 D CA -0.070 53.949 54.000 0.033 0.000 0.861 30 D CB -0.817 40.011 40.800 0.047 0.000 0.912 30 D HN 0.392 nan 8.370 nan 0.000 0.521 31 L N 0.506 121.720 121.223 -0.016 0.000 3.839 31 L HA -0.299 4.041 4.340 0.000 0.000 0.416 31 L C 1.472 178.369 176.870 0.045 0.000 1.195 31 L CA 0.598 55.385 54.840 -0.088 0.000 0.946 31 L CB -2.515 39.245 42.059 -0.498 0.000 1.891 31 L HN 0.255 nan 8.230 nan 0.000 0.963 32 S N -1.031 114.728 115.700 0.098 0.000 2.461 32 S HA 0.021 4.491 4.470 0.000 0.000 0.228 32 S C 0.593 175.262 174.600 0.116 0.000 1.005 32 S CA 0.832 59.101 58.200 0.116 0.000 0.942 32 S CB 0.092 63.342 63.200 0.084 0.000 0.776 32 S HN 0.751 nan 8.310 nan 0.000 0.514 33 E N -0.281 119.998 120.200 0.131 0.000 2.392 33 E HA 0.555 4.905 4.350 0.000 0.000 0.279 33 E C -1.720 174.969 176.600 0.148 0.000 0.964 33 E CA -1.252 55.218 56.400 0.116 0.000 0.777 33 E CB 1.704 31.439 29.700 0.058 0.000 1.249 33 E HN -0.041 nan 8.360 nan 0.000 0.449 34 V N 3.156 123.107 119.914 0.062 0.000 2.432 34 V HA 0.146 4.266 4.120 0.000 0.000 0.275 34 V C 0.893 176.888 176.094 -0.165 0.000 1.043 34 V CA -0.336 61.873 62.300 -0.153 0.000 0.925 34 V CB 0.749 32.438 31.823 -0.223 0.000 0.985 34 V HN 0.733 nan 8.190 nan 0.000 0.466 35 L N 4.353 125.444 121.223 -0.221 0.000 2.316 35 L HA 0.280 4.620 4.340 0.000 0.000 0.207 35 L C 0.074 176.835 176.870 -0.181 0.000 1.070 35 L CA 0.685 55.434 54.840 -0.151 0.000 0.820 35 L CB 0.535 42.527 42.059 -0.111 0.000 0.992 35 L HN 0.455 nan 8.230 nan 0.000 0.466 36 V N 0.652 120.408 119.914 -0.263 0.000 2.686 36 V HA 0.511 4.631 4.120 0.000 0.000 0.306 36 V C -1.244 174.681 176.094 -0.282 0.000 1.065 36 V CA -0.603 61.561 62.300 -0.227 0.000 0.894 36 V CB 2.767 34.468 31.823 -0.203 0.000 1.004 36 V HN -0.023 nan 8.190 nan 0.000 0.424 37 I N 4.700 125.142 120.570 -0.213 0.000 2.731 37 I HA 0.548 4.718 4.170 0.000 0.000 0.289 37 I C -0.998 175.053 176.117 -0.109 0.000 1.399 37 I CA -0.221 60.954 61.300 -0.209 0.000 1.048 37 I CB 2.289 40.081 38.000 -0.346 0.000 1.345 37 I HN 0.813 nan 8.210 nan 0.000 0.425 38 N N 3.668 122.342 118.700 -0.044 0.000 2.518 38 N HA 0.364 5.104 4.740 0.000 0.000 0.284 38 N C 0.589 176.139 175.510 0.067 0.000 1.230 38 N CA -0.056 52.998 53.050 0.007 0.000 0.941 38 N CB 0.896 39.391 38.487 0.014 0.000 1.219 38 N HN 0.491 nan 8.380 nan 0.000 0.560 39 S N -1.661 114.082 115.700 0.071 0.000 2.481 39 S HA -0.019 4.451 4.470 0.000 0.000 0.231 39 S C 1.768 176.449 174.600 0.134 0.000 0.996 39 S CA 0.467 58.727 58.200 0.100 0.000 0.942 39 S CB -0.834 62.407 63.200 0.068 0.000 0.768 39 S HN 0.755 nan 8.310 nan 0.000 0.520 40 A N 1.013 123.912 122.820 0.132 0.000 2.032 40 A HA -0.111 4.209 4.320 0.000 0.000 0.221 40 A C 1.889 179.600 177.584 0.212 0.000 1.165 40 A CA 1.580 53.709 52.037 0.153 0.000 0.645 40 A CB -1.266 17.823 19.000 0.149 0.000 0.807 40 A HN 0.747 nan 8.150 nan 0.000 0.453 41 Y N 0.940 121.300 120.300 0.100 0.000 2.165 41 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 41 Y C 2.195 178.205 175.900 0.182 0.000 1.155 41 Y CA 2.242 60.411 58.100 0.115 0.000 1.164 41 Y CB -0.251 38.198 38.460 -0.018 0.000 0.978 41 Y HN 0.508 nan 8.280 nan 0.000 0.513 42 E N -0.431 119.847 120.200 0.131 0.000 2.051 42 E HA -0.250 4.100 4.350 0.000 0.000 0.192 42 E C 1.741 178.346 176.600 0.009 0.000 0.991 42 E CA 1.543 57.966 56.400 0.038 0.000 0.799 42 E CB -0.299 29.467 29.700 0.110 0.000 0.748 42 E HN 0.556 nan 8.360 nan 0.000 0.449 43 D N 0.436 120.867 120.400 0.051 0.000 2.149 43 D HA -0.080 4.560 4.640 0.000 0.000 0.201 43 D C 1.876 178.200 176.300 0.040 0.000 0.972 43 D CA 0.755 54.780 54.000 0.042 0.000 0.835 43 D CB 0.076 40.908 40.800 0.054 0.000 0.966 43 D HN 0.074 nan 8.370 nan 0.000 0.476 44 I N -0.705 119.917 120.570 0.086 0.000 2.233 44 I HA -0.140 4.030 4.170 0.000 0.000 0.243 44 I C 2.051 178.194 176.117 0.044 0.000 1.093 44 I CA 0.585 61.949 61.300 0.106 0.000 1.380 44 I CB -0.255 37.887 38.000 0.236 0.000 1.067 44 I HN 0.242 nan 8.210 nan 0.000 0.413 45 W N 0.941 122.094 121.300 -0.246 0.000 2.658 45 W HA 0.051 4.711 4.660 0.000 0.000 0.263 45 W C 1.517 177.895 176.519 -0.234 0.000 1.274 45 W CA 1.161 58.324 57.345 -0.305 0.000 1.343 45 W CB 0.173 29.184 29.460 -0.749 0.000 1.106 45 W HN 0.387 nan 8.180 nan 0.000 0.615 46 G N 1.784 110.565 108.800 -0.033 0.000 2.160 46 G HA2 -0.307 3.653 3.960 0.000 0.000 0.251 46 G HA3 -0.307 3.653 3.960 0.000 0.000 0.251 46 G C -0.008 174.891 174.900 -0.002 0.000 1.008 46 G CA 0.179 45.259 45.100 -0.034 0.000 0.724 46 G HN 0.291 nan 8.290 nan 0.000 0.514 47 R N -0.628 119.868 120.500 -0.008 0.000 2.836 47 R HA 0.698 5.038 4.340 0.000 0.000 0.269 47 R C 0.117 176.509 176.300 0.153 0.000 1.010 47 R CA -0.215 55.938 56.100 0.088 0.000 0.930 47 R CB 1.493 31.915 30.300 0.203 0.000 1.218 47 R HN 0.508 nan 8.270 nan 0.000 0.473 48 S N -0.281 115.547 115.700 0.212 0.000 2.586 48 S HA 0.152 4.622 4.470 0.000 0.000 0.274 48 S C 1.085 175.865 174.600 0.299 0.000 1.281 48 S CA -0.816 57.514 58.200 0.216 0.000 1.035 48 S CB 1.584 64.862 63.200 0.130 0.000 0.962 48 S HN 0.351 nan 8.310 nan 0.000 0.512 49 V N 2.946 123.004 119.914 0.240 0.000 2.427 49 V HA -0.119 4.001 4.120 0.000 0.000 0.248 49 V C 2.947 179.074 176.094 0.055 0.000 1.051 49 V CA 2.255 64.619 62.300 0.108 0.000 1.048 49 V CB -1.645 30.219 31.823 0.067 0.000 0.666 49 V HN 1.035 nan 8.190 nan 0.000 0.456 50 A N -0.094 122.767 122.820 0.069 0.000 1.892 50 A HA -0.247 4.073 4.320 0.000 0.000 0.218 50 A C 2.283 179.903 177.584 0.059 0.000 1.188 50 A CA 1.888 53.956 52.037 0.051 0.000 0.631 50 A CB -0.437 18.593 19.000 0.049 0.000 0.822 50 A HN 0.428 nan 8.150 nan 0.000 0.447 51 K N -0.780 119.673 120.400 0.087 0.000 2.057 51 K HA -0.082 4.238 4.320 0.000 0.000 0.207 51 K C 1.894 178.554 176.600 0.099 0.000 1.049 51 K CA 1.143 57.487 56.287 0.094 0.000 0.931 51 K CB -0.877 31.694 32.500 0.118 0.000 0.714 51 K HN 0.439 nan 8.250 nan 0.000 0.440 52 L N 1.790 123.073 121.223 0.101 0.000 2.017 52 L HA -0.151 4.189 4.340 0.000 0.000 0.208 52 L C 2.347 179.253 176.870 0.060 0.000 1.073 52 L CA 1.604 56.488 54.840 0.072 0.000 0.745 52 L CB -0.286 41.717 42.059 -0.093 0.000 0.894 52 L HN 0.058 nan 8.230 nan 0.000 0.432 53 R N -0.514 119.998 120.500 0.021 0.000 2.091 53 R HA -0.174 4.166 4.340 0.000 0.000 0.238 53 R C 2.120 178.448 176.300 0.046 0.000 1.136 53 R CA 1.842 57.953 56.100 0.018 0.000 0.959 53 R CB -0.404 29.895 30.300 -0.002 0.000 0.856 53 R HN 0.537 nan 8.270 nan 0.000 0.437 54 E N -0.022 120.208 120.200 0.051 0.000 2.152 54 E HA -0.098 4.252 4.350 0.000 0.000 0.192 54 E C 0.223 176.864 176.600 0.069 0.000 0.983 54 E CA 0.574 57.006 56.400 0.052 0.000 0.818 54 E CB 0.059 29.785 29.700 0.043 0.000 0.758 54 E HN 0.082 nan 8.360 nan 0.000 0.467 55 N N -0.250 118.505 118.700 0.091 0.000 2.648 55 N HA 0.129 4.869 4.740 0.000 0.000 0.261 55 N C -2.505 173.110 175.510 0.176 0.000 1.138 55 N CA -2.079 51.043 53.050 0.120 0.000 0.804 55 N CB 1.324 39.863 38.487 0.087 0.000 1.237 55 N HN -0.281 nan 8.380 nan 0.000 0.532 56 P HA -0.045 nan 4.420 nan 0.000 0.225 56 P C 0.229 177.639 177.300 0.184 0.000 1.148 56 P CA 1.103 64.362 63.100 0.265 0.000 0.779 56 P CB 0.166 32.026 31.700 0.268 0.000 0.780 57 H N -2.001 117.074 119.070 0.008 0.000 2.555 57 H HA -0.041 4.515 4.556 -0.000 0.000 0.269 57 H C 1.588 176.768 175.328 -0.246 0.000 0.988 57 H CA 0.797 56.735 56.048 -0.182 0.000 1.178 57 H CB -0.692 28.975 29.762 -0.158 0.000 1.373 57 H HN 0.114 nan 8.280 nan 0.000 0.588 58 D N 0.283 120.732 120.400 0.082 0.000 2.218 58 D HA -0.179 4.461 4.640 0.000 0.000 0.204 58 D C 1.731 178.104 176.300 0.123 0.000 0.976 58 D CA 0.840 54.895 54.000 0.093 0.000 0.853 58 D CB -0.239 40.657 40.800 0.159 0.000 0.939 58 D HN 0.483 nan 8.370 nan 0.000 0.481 59 F N -0.250 119.780 119.950 0.133 0.000 2.250 59 F HA -0.045 4.482 4.527 -0.000 0.000 0.301 59 F C 1.668 177.695 175.800 0.378 0.000 1.077 59 F CA 0.619 58.754 58.000 0.226 0.000 1.348 59 F CB -0.779 38.155 39.000 -0.110 0.000 1.040 59 F HN -0.049 nan 8.300 nan 0.000 0.509 60 L N 0.945 121.752 121.223 -0.693 0.000 2.131 60 L HA -0.189 4.151 4.340 0.000 0.000 0.210 60 L C 1.849 178.688 176.870 -0.052 0.000 1.092 60 L CA 1.687 56.282 54.840 -0.408 0.000 0.759 60 L CB -1.014 40.748 42.059 -0.496 0.000 0.903 60 L HN 0.247 nan 8.230 nan 0.000 0.435 61 N N -0.247 118.464 118.700 0.017 0.000 2.453 61 N HA -0.098 4.642 4.740 0.000 0.000 0.183 61 N C 1.687 177.307 175.510 0.185 0.000 1.041 61 N CA 0.822 53.924 53.050 0.086 0.000 0.900 61 N CB -0.091 38.441 38.487 0.076 0.000 0.961 61 N HN 0.325 nan 8.380 nan 0.000 0.443 62 G N -0.262 108.708 108.800 0.283 0.000 3.042 62 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 62 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 62 G C 0.300 175.253 174.900 0.089 0.000 1.166 62 G CA -0.168 45.053 45.100 0.201 0.000 0.767 62 G HN 0.128 nan 8.290 nan 0.000 0.546 63 I N 0.760 121.409 120.570 0.132 0.000 2.392 63 I HA 0.209 4.379 4.170 0.000 0.000 0.295 63 I C 0.333 176.257 176.117 -0.321 0.000 0.985 63 I CA -1.155 60.118 61.300 -0.044 0.000 1.221 63 I CB 1.368 39.392 38.000 0.041 0.000 1.366 63 I HN 0.050 nan 8.210 nan 0.000 0.467 64 H N 8.647 127.256 119.070 -0.770 0.000 3.064 64 H HA 0.014 4.570 4.556 -0.000 0.000 0.329 64 H C -1.727 173.211 175.328 -0.649 0.000 1.020 64 H CA -0.873 54.393 56.048 -1.304 0.000 1.402 64 H CB 1.354 30.596 29.762 -0.868 0.000 1.379 64 H HN 0.363 nan 8.280 nan 0.000 0.594 65 P HA -0.168 nan 4.420 nan 0.000 0.218 65 P C 1.221 178.489 177.300 -0.053 0.000 1.148 65 P CA 1.379 64.316 63.100 -0.271 0.000 0.822 65 P CB 0.347 31.873 31.700 -0.288 0.000 0.784 66 E N 0.684 120.986 120.200 0.171 0.000 2.110 66 E HA -0.179 4.171 4.350 0.000 0.000 0.193 66 E C 1.474 178.078 176.600 0.006 0.000 0.988 66 E CA 1.509 57.960 56.400 0.085 0.000 0.804 66 E CB -0.745 28.983 29.700 0.047 0.000 0.745 66 E HN 0.094 nan 8.360 nan 0.000 0.458 67 D N -0.455 119.932 120.400 -0.022 0.000 2.323 67 D HA 0.002 4.642 4.640 0.000 0.000 0.209 67 D C 1.731 178.020 176.300 -0.018 0.000 0.973 67 D CA 0.221 54.201 54.000 -0.034 0.000 0.874 67 D CB -0.118 40.637 40.800 -0.074 0.000 0.930 67 D HN 0.185 nan 8.370 nan 0.000 0.521 68 R N 0.814 121.289 120.500 -0.041 0.000 2.119 68 R HA -0.145 4.195 4.340 0.000 0.000 0.246 68 R C 1.790 178.076 176.300 -0.023 0.000 1.146 68 R CA 1.047 57.123 56.100 -0.040 0.000 0.962 68 R CB -0.003 30.255 30.300 -0.070 0.000 0.863 68 R HN 0.191 nan 8.270 nan 0.000 0.442 69 E N 0.581 120.771 120.200 -0.016 0.000 2.158 69 E HA -0.097 4.253 4.350 0.000 0.000 0.191 69 E C 2.146 178.750 176.600 0.007 0.000 0.982 69 E CA 0.632 57.028 56.400 -0.006 0.000 0.823 69 E CB -0.092 29.605 29.700 -0.005 0.000 0.766 69 E HN 0.378 nan 8.360 nan 0.000 0.468 70 L N 0.386 121.618 121.223 0.015 0.000 2.081 70 L HA -0.206 4.134 4.340 0.000 0.000 0.212 70 L C 2.517 179.408 176.870 0.035 0.000 1.080 70 L CA 0.903 55.761 54.840 0.031 0.000 0.754 70 L CB -0.489 41.597 42.059 0.045 0.000 0.893 70 L HN 0.151 nan 8.230 nan 0.000 0.433 71 M N -0.331 119.288 119.600 0.031 0.000 2.159 71 M HA -0.189 4.291 4.480 0.000 0.000 0.263 71 M C 2.175 178.487 176.300 0.019 0.000 1.063 71 M CA 1.652 56.973 55.300 0.036 0.000 1.110 71 M CB -0.881 31.744 32.600 0.042 0.000 1.374 71 M HN 0.204 nan 8.290 nan 0.000 0.411 72 K N 0.263 120.667 120.400 0.008 0.000 2.032 72 K HA -0.183 4.137 4.320 0.000 0.000 0.209 72 K C 1.584 178.193 176.600 0.015 0.000 1.048 72 K CA 1.471 57.761 56.287 0.006 0.000 0.927 72 K CB -0.222 32.279 32.500 0.001 0.000 0.712 72 K HN 0.304 nan 8.250 nan 0.000 0.441 73 D N 0.127 120.539 120.400 0.020 0.000 2.117 73 D HA -0.117 4.523 4.640 0.000 0.000 0.197 73 D C 1.902 178.222 176.300 0.033 0.000 0.987 73 D CA 1.316 55.332 54.000 0.026 0.000 0.829 73 D CB -0.474 40.344 40.800 0.029 0.000 0.961 73 D HN 0.161 nan 8.370 nan 0.000 0.460 74 T N 0.999 115.577 114.554 0.039 0.000 2.684 74 T HA -0.196 4.154 4.350 0.000 0.000 0.267 74 T C 1.884 176.611 174.700 0.044 0.000 1.036 74 T CA 1.371 63.499 62.100 0.048 0.000 1.148 74 T CB -0.216 68.685 68.868 0.054 0.000 0.863 74 T HN 0.035 nan 8.240 nan 0.000 0.436 75 M N 1.365 120.983 119.600 0.031 0.000 2.117 75 M HA -0.048 4.432 4.480 0.000 0.000 0.262 75 M C 2.205 178.523 176.300 0.030 0.000 1.065 75 M CA 1.578 56.895 55.300 0.027 0.000 1.114 75 M CB -0.676 31.928 32.600 0.007 0.000 1.361 75 M HN 0.072 nan 8.290 nan 0.000 0.408 76 Q N -0.372 119.443 119.800 0.026 0.000 2.061 76 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 76 Q C 1.979 177.997 176.000 0.029 0.000 0.984 76 Q CA 2.657 58.474 55.803 0.025 0.000 0.846 76 Q CB -0.646 28.105 28.738 0.021 0.000 0.902 76 Q HN 0.606 nan 8.270 nan 0.000 0.421 77 S N -0.029 115.691 115.700 0.034 0.000 2.374 77 S HA -0.146 4.324 4.470 0.000 0.000 0.227 77 S C 1.800 176.424 174.600 0.040 0.000 1.037 77 S CA 1.433 59.656 58.200 0.038 0.000 1.024 77 S CB -0.393 62.834 63.200 0.044 0.000 0.861 77 S HN 0.401 nan 8.310 nan 0.000 0.456 78 L N 0.917 122.169 121.223 0.048 0.000 2.083 78 L HA -0.082 4.258 4.340 0.000 0.000 0.209 78 L C 2.471 179.367 176.870 0.043 0.000 1.083 78 L CA 0.893 55.765 54.840 0.054 0.000 0.752 78 L CB -0.491 41.613 42.059 0.076 0.000 0.899 78 L HN 0.337 nan 8.230 nan 0.000 0.433 79 M N -0.981 118.642 119.600 0.038 0.000 2.374 79 M HA -0.126 4.354 4.480 0.000 0.000 0.264 79 M C 0.909 177.225 176.300 0.026 0.000 1.067 79 M CA 1.221 56.539 55.300 0.031 0.000 1.103 79 M CB -0.818 31.798 32.600 0.027 0.000 1.402 79 M HN 0.165 nan 8.290 nan 0.000 0.444 80 D N 0.230 120.646 120.400 0.026 0.000 2.336 80 D HA 0.197 4.837 4.640 0.000 0.000 0.229 80 D C 1.431 177.744 176.300 0.022 0.000 1.061 80 D CA 0.648 54.661 54.000 0.022 0.000 0.875 80 D CB 0.023 40.836 40.800 0.022 0.000 0.904 80 D HN 0.540 nan 8.370 nan 0.000 0.525 81 G N 1.030 109.845 108.800 0.024 0.000 2.141 81 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 81 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 81 G C 0.064 174.978 174.900 0.023 0.000 0.982 81 G CA -0.187 44.926 45.100 0.022 0.000 0.662 81 G HN 0.383 nan 8.290 nan 0.000 0.527 82 E N 0.677 120.894 120.200 0.028 0.000 2.248 82 E HA 0.572 4.922 4.350 0.000 0.000 0.272 82 E C 0.708 177.330 176.600 0.036 0.000 1.008 82 E CA -0.082 56.337 56.400 0.031 0.000 0.856 82 E CB 1.293 31.012 29.700 0.033 0.000 1.120 82 E HN 0.447 nan 8.360 nan 0.000 0.397 83 S N 0.636 116.356 115.700 0.035 0.000 2.603 83 S HA 0.665 5.135 4.470 0.000 0.000 0.268 83 S C -0.220 174.410 174.600 0.051 0.000 1.317 83 S CA -0.710 57.512 58.200 0.037 0.000 1.012 83 S CB 1.319 64.536 63.200 0.029 0.000 0.926 83 S HN 0.589 nan 8.310 nan 0.000 0.539 84 A N 0.582 123.437 122.820 0.057 0.000 2.515 84 A HA 0.759 5.079 4.320 0.000 0.000 0.296 84 A C -1.395 176.233 177.584 0.074 0.000 1.094 84 A CA -0.639 51.442 52.037 0.072 0.000 0.718 84 A CB 1.827 20.875 19.000 0.080 0.000 1.307 84 A HN 0.843 nan 8.150 nan 0.000 0.408 85 D N -0.083 120.383 120.400 0.110 0.000 2.764 85 D HA 0.490 5.130 4.640 0.000 0.000 0.227 85 D C -1.181 175.244 176.300 0.209 0.000 1.347 85 D CA 0.122 54.227 54.000 0.175 0.000 0.953 85 D CB 1.669 42.612 40.800 0.238 0.000 1.476 85 D HN 1.146 nan 8.370 nan 0.000 0.585 86 V N 0.118 120.180 119.914 0.248 0.000 3.114 86 V HA 0.788 4.908 4.120 0.000 0.000 0.308 86 V C -0.828 175.469 176.094 0.338 0.000 1.168 86 V CA -0.865 61.578 62.300 0.238 0.000 1.015 86 V CB 2.123 34.045 31.823 0.166 0.000 1.050 86 V HN 0.428 nan 8.190 nan 0.000 0.433 87 E N 1.103 121.480 120.200 0.295 0.000 2.210 87 E HA 0.768 5.118 4.350 0.000 0.000 0.266 87 E C -0.961 175.886 176.600 0.412 0.000 0.883 87 E CA -0.528 56.096 56.400 0.373 0.000 0.761 87 E CB 2.114 31.971 29.700 0.262 0.000 1.156 87 E HN 1.198 nan 8.360 nan 0.000 0.412 88 C N 0.543 120.071 119.300 0.380 0.000 3.241 88 C HA 0.638 5.098 4.460 0.000 0.000 0.312 88 C C -0.647 174.184 174.990 -0.266 0.000 1.350 88 C CA -1.187 57.887 59.018 0.095 0.000 1.415 88 C CB 1.143 28.907 27.740 0.041 0.000 1.770 88 C HN 0.765 nan 8.230 nan 0.000 0.466 89 R N 0.839 120.938 120.500 -0.670 0.000 2.297 89 R HA 0.719 5.059 4.340 0.000 0.000 0.308 89 R C -0.181 175.877 176.300 -0.403 0.000 1.029 89 R CA -0.210 55.398 56.100 -0.821 0.000 0.929 89 R CB 1.601 31.340 30.300 -0.934 0.000 1.046 89 R HN 0.951 nan 8.270 nan 0.000 0.461 90 V N 0.022 119.717 119.914 -0.365 0.000 3.078 90 V HA 0.631 4.751 4.120 0.000 0.000 0.311 90 V C -0.663 175.258 176.094 -0.288 0.000 1.138 90 V CA -1.007 61.044 62.300 -0.414 0.000 1.007 90 V CB 2.200 33.423 31.823 -1.000 0.000 1.045 90 V HN 0.946 nan 8.190 nan 0.000 0.432 91 N N 0.601 119.102 118.700 -0.332 0.000 2.799 91 N HA -0.082 4.658 4.740 0.000 0.000 0.268 91 N C 0.438 175.674 175.510 -0.457 0.000 1.206 91 N CA 0.791 53.649 53.050 -0.319 0.000 0.721 91 N CB -0.721 37.619 38.487 -0.245 0.000 1.012 91 N HN 1.686 nan 8.380 nan 0.000 0.526 92 A N 2.401 124.902 122.820 -0.533 0.000 1.969 92 A HA -0.128 4.192 4.320 0.000 0.000 0.218 92 A C 2.120 179.383 177.584 -0.534 0.000 1.169 92 A CA 2.520 54.020 52.037 -0.895 0.000 0.635 92 A CB -0.574 18.135 19.000 -0.484 0.000 0.810 92 A HN 1.013 nan 8.150 nan 0.000 0.445 93 T N -1.809 112.561 114.554 -0.306 0.000 2.867 93 T HA -0.078 4.272 4.350 0.000 0.000 0.268 93 T C 1.077 175.663 174.700 -0.190 0.000 1.057 93 T CA 1.456 63.438 62.100 -0.198 0.000 1.136 93 T CB -0.331 68.465 68.868 -0.119 0.000 0.874 93 T HN 0.609 nan 8.240 nan 0.000 0.466 94 E N 1.182 121.253 120.200 -0.215 0.000 2.370 94 E HA 0.176 4.526 4.350 0.000 0.000 0.194 94 E C -0.337 176.154 176.600 -0.182 0.000 1.057 94 E CA -0.263 56.041 56.400 -0.161 0.000 1.011 94 E CB -0.152 29.476 29.700 -0.120 0.000 1.132 94 E HN 0.600 nan 8.360 nan 0.000 0.450 95 E N -0.139 119.894 120.200 -0.278 0.000 2.328 95 E HA -0.269 4.081 4.350 0.000 0.000 0.233 95 E C -0.984 175.543 176.600 -0.121 0.000 1.219 95 E CA 0.264 56.513 56.400 -0.251 0.000 0.717 95 E CB -1.647 28.002 29.700 -0.084 0.000 1.210 95 E HN 0.494 nan 8.360 nan 0.000 0.381 96 Y N -2.761 117.467 120.300 -0.120 0.000 3.589 96 Y HA -0.318 4.232 4.550 -0.000 0.000 0.218 96 Y C 1.275 177.051 175.900 -0.206 0.000 1.234 96 Y CA 1.340 59.340 58.100 -0.168 0.000 1.576 96 Y CB -2.396 36.010 38.460 -0.091 0.000 1.487 96 Y HN 0.393 nan 8.280 nan 0.000 0.616 97 Q N -0.341 119.418 119.800 -0.067 0.000 2.403 97 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 97 Q C 0.723 176.682 176.000 -0.068 0.000 0.932 97 Q CA 0.131 55.901 55.803 -0.054 0.000 0.945 97 Q CB 0.347 29.080 28.738 -0.009 0.000 1.045 97 Q HN 0.404 nan 8.270 nan 0.000 0.511 98 R N -0.243 120.179 120.500 -0.129 0.000 2.404 98 R HA 0.244 4.584 4.340 0.000 0.000 0.291 98 R C -1.118 175.078 176.300 -0.173 0.000 1.025 98 R CA -0.194 55.861 56.100 -0.076 0.000 0.991 98 R CB 0.789 31.038 30.300 -0.084 0.000 1.053 98 R HN 0.030 nan 8.270 nan 0.000 0.479 99 W N 1.387 122.690 121.300 0.004 0.000 2.573 99 W HA 0.428 5.088 4.660 -0.000 0.000 0.326 99 W C -0.607 175.950 176.519 0.063 0.000 1.049 99 W CA -0.487 56.869 57.345 0.019 0.000 1.220 99 W CB 1.760 31.234 29.460 0.024 0.000 1.373 99 W HN 0.116 nan 8.180 nan 0.000 0.507 100 V N 3.060 123.172 119.914 0.330 0.000 2.656 100 V HA 0.319 4.439 4.120 0.000 0.000 0.307 100 V C -1.309 175.055 176.094 0.449 0.000 1.051 100 V CA -0.883 61.617 62.300 0.333 0.000 0.893 100 V CB 1.684 33.630 31.823 0.204 0.000 0.999 100 V HN 0.480 nan 8.190 nan 0.000 0.426 101 W N 6.743 128.190 121.300 0.245 0.000 2.349 101 W HA 0.741 5.401 4.660 0.000 0.000 0.309 101 W C -0.957 175.651 176.519 0.148 0.000 1.083 101 W CA -1.470 55.995 57.345 0.200 0.000 1.224 101 W CB 0.808 30.398 29.460 0.216 0.000 1.256 101 W HN 0.389 nan 8.180 nan 0.000 0.461 102 I N 5.854 126.474 120.570 0.082 0.000 2.433 102 I HA 0.278 4.448 4.170 0.000 0.000 0.292 102 I C -0.199 175.682 176.117 -0.393 0.000 1.001 102 I CA -0.952 60.257 61.300 -0.151 0.000 1.119 102 I CB 1.961 40.010 38.000 0.082 0.000 1.289 102 I HN 0.342 nan 8.210 nan 0.000 0.438 103 Q N 4.193 123.530 119.800 -0.771 0.000 2.337 103 Q HA 0.734 5.074 4.340 0.000 0.000 0.270 103 Q C -1.025 174.821 176.000 -0.257 0.000 1.043 103 Q CA -0.679 54.791 55.803 -0.556 0.000 0.794 103 Q CB 2.517 30.725 28.738 -0.883 0.000 1.281 103 Q HN 0.866 nan 8.270 nan 0.000 0.446 104 G N 2.497 111.281 108.800 -0.026 0.000 2.563 104 G HA2 0.595 4.555 3.960 0.000 0.000 0.302 104 G HA3 0.595 4.555 3.960 0.000 0.000 0.302 104 G C -1.425 173.474 174.900 -0.001 0.000 1.301 104 G CA -0.419 44.717 45.100 0.061 0.000 0.965 104 G HN 0.611 nan 8.290 nan 0.000 0.480 105 E N 0.809 120.979 120.200 -0.051 0.000 2.340 105 E HA 0.433 4.783 4.350 0.000 0.000 0.273 105 E C -2.671 173.923 176.600 -0.010 0.000 0.891 105 E CA -1.756 54.627 56.400 -0.029 0.000 0.757 105 E CB 3.621 33.285 29.700 -0.060 0.000 1.231 105 E HN 0.317 nan 8.360 nan 0.000 0.439 106 P HA 0.317 nan 4.420 nan 0.000 0.284 106 P C -0.716 176.583 177.300 -0.001 0.000 1.253 106 P CA -0.209 62.903 63.100 0.019 0.000 0.800 106 P CB 0.989 32.704 31.700 0.026 0.000 0.961 107 I N 2.230 122.801 120.570 0.001 0.000 2.406 107 I HA 0.323 4.493 4.170 0.000 0.000 0.290 107 I C 0.901 177.020 176.117 0.003 0.000 0.999 107 I CA -0.370 60.925 61.300 -0.008 0.000 1.124 107 I CB 1.997 39.985 38.000 -0.020 0.000 1.289 107 I HN 0.344 nan 8.210 nan 0.000 0.441 108 T N 1.568 116.123 114.554 0.001 0.000 2.950 108 T HA 0.516 4.866 4.350 0.000 0.000 0.288 108 T C -0.195 174.507 174.700 0.003 0.000 1.035 108 T CA -0.947 61.156 62.100 0.005 0.000 1.028 108 T CB 1.737 70.609 68.868 0.005 0.000 1.109 108 T HN 0.576 nan 8.240 nan 0.000 0.514 109 N N 0.423 119.126 118.700 0.006 0.000 2.495 109 N HA 0.167 4.907 4.740 0.000 0.000 0.294 109 N C 0.804 176.316 175.510 0.003 0.000 1.276 109 N CA -0.238 52.814 53.050 0.004 0.000 0.973 109 N CB -0.170 38.321 38.487 0.007 0.000 1.143 109 N HN 0.740 nan 8.380 nan 0.000 0.589 110 D N -1.435 118.966 120.400 0.002 0.000 2.190 110 D HA -0.161 4.479 4.640 0.000 0.000 0.200 110 D C 1.104 177.405 176.300 0.003 0.000 0.992 110 D CA 1.788 55.789 54.000 0.002 0.000 0.854 110 D CB -0.697 40.104 40.800 0.002 0.000 0.936 110 D HN 0.624 nan 8.370 nan 0.000 0.462 111 A N -0.912 121.910 122.820 0.005 0.000 2.307 111 A HA 0.571 4.891 4.320 0.000 0.000 0.218 111 A C 1.865 179.453 177.584 0.006 0.000 1.228 111 A CA 0.584 52.625 52.037 0.005 0.000 0.857 111 A CB -0.384 18.620 19.000 0.006 0.000 0.897 111 A HN 0.601 nan 8.150 nan 0.000 0.495 112 G N -0.423 108.380 108.800 0.006 0.000 2.157 112 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 112 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 112 G C -0.153 174.753 174.900 0.010 0.000 0.979 112 G CA 0.290 45.394 45.100 0.007 0.000 0.650 112 G HN 0.632 nan 8.290 nan 0.000 0.529 113 E N 0.962 121.168 120.200 0.011 0.000 2.331 113 E HA 0.450 4.800 4.350 0.000 0.000 0.272 113 E C 0.138 176.748 176.600 0.016 0.000 1.036 113 E CA -0.120 56.288 56.400 0.014 0.000 0.864 113 E CB 0.722 30.430 29.700 0.014 0.000 1.035 113 E HN 0.105 nan 8.360 nan 0.000 0.408 114 T N 1.902 116.468 114.554 0.020 0.000 2.769 114 T HA 0.080 4.430 4.350 0.000 0.000 0.293 114 T C 1.031 175.748 174.700 0.029 0.000 0.931 114 T CA -0.249 61.866 62.100 0.025 0.000 1.139 114 T CB 0.394 69.281 68.868 0.032 0.000 0.881 114 T HN 0.444 nan 8.240 nan 0.000 0.532 115 V N 1.589 121.520 119.914 0.028 0.000 3.612 115 V HA 0.499 4.619 4.120 0.000 0.000 0.268 115 V C 0.511 176.630 176.094 0.042 0.000 1.365 115 V CA -0.036 62.283 62.300 0.031 0.000 1.044 115 V CB -0.061 31.775 31.823 0.021 0.000 0.820 115 V HN 0.583 nan 8.190 nan 0.000 0.444 116 R N 0.311 120.837 120.500 0.044 0.000 2.774 116 R HA 0.809 5.149 4.340 0.000 0.000 0.272 116 R C -1.445 174.902 176.300 0.079 0.000 1.000 116 R CA -0.249 55.888 56.100 0.062 0.000 0.906 116 R CB 2.830 33.146 30.300 0.026 0.000 1.227 116 R HN 0.254 nan 8.270 nan 0.000 0.468 117 V N -1.471 118.531 119.914 0.146 0.000 2.709 117 V HA 1.015 5.135 4.120 0.000 0.000 0.308 117 V C -0.867 175.329 176.094 0.171 0.000 1.062 117 V CA -0.775 61.644 62.300 0.199 0.000 0.901 117 V CB 1.713 33.721 31.823 0.307 0.000 1.003 117 V HN 0.913 nan 8.190 nan 0.000 0.425 118 A N 2.343 125.057 122.820 -0.175 0.000 2.549 118 A HA 1.094 5.414 4.320 0.000 0.000 0.297 118 A C 0.018 176.883 177.584 -1.198 0.000 1.061 118 A CA 0.019 51.635 52.037 -0.703 0.000 0.690 118 A CB 1.758 20.528 19.000 -0.383 0.000 1.287 118 A HN 2.402 nan 8.150 nan 0.000 0.402 119 G N -0.398 107.257 108.800 -1.908 0.000 2.393 119 G HA2 0.662 4.622 3.960 0.000 0.000 0.264 119 G HA3 0.662 4.622 3.960 0.000 0.000 0.264 119 G C -1.172 173.048 174.900 -1.134 0.000 1.221 119 G CA 0.194 44.524 45.100 -1.284 0.000 0.912 119 G HN 1.913 nan 8.290 nan 0.000 0.483 120 F N -0.956 118.700 119.950 -0.490 0.000 2.620 120 F HA 0.954 5.481 4.527 -0.000 0.000 0.320 120 F C -0.204 175.764 175.800 0.280 0.000 1.069 120 F CA -1.293 56.625 58.000 -0.136 0.000 0.953 120 F CB 1.967 40.867 39.000 -0.166 0.000 1.322 120 F HN 1.118 nan 8.300 nan 0.000 0.479 121 A N 2.214 125.340 122.820 0.510 0.000 2.381 121 A HA 0.756 5.076 4.320 0.000 0.000 0.299 121 A C -1.334 176.548 177.584 0.497 0.000 1.049 121 A CA -0.851 51.441 52.037 0.425 0.000 0.715 121 A CB 1.510 20.788 19.000 0.464 0.000 1.222 121 A HN 1.003 nan 8.150 nan 0.000 0.428 122 R N 2.146 122.943 120.500 0.494 0.000 2.534 122 R HA 0.375 4.715 4.340 0.000 0.000 0.301 122 R C -1.417 175.123 176.300 0.400 0.000 0.961 122 R CA -0.553 55.812 56.100 0.443 0.000 0.871 122 R CB 1.314 31.913 30.300 0.499 0.000 1.170 122 R HN 0.708 nan 8.270 nan 0.000 0.446 123 D N 5.406 125.990 120.400 0.307 0.000 2.346 123 D HA 0.023 4.663 4.640 0.000 0.000 0.260 123 D C 0.892 177.340 176.300 0.246 0.000 1.252 123 D CA -0.161 53.989 54.000 0.252 0.000 0.895 123 D CB 0.622 41.535 40.800 0.188 0.000 1.097 123 D HN 0.636 nan 8.370 nan 0.000 0.489 124 I N 1.325 122.054 120.570 0.266 0.000 3.941 124 I HA 0.279 4.449 4.170 0.000 0.000 0.335 124 I C 0.088 176.305 176.117 0.166 0.000 1.402 124 I CA -0.298 61.127 61.300 0.208 0.000 1.112 124 I CB -0.091 38.027 38.000 0.197 0.000 1.043 124 I HN 0.380 nan 8.210 nan 0.000 0.395 125 T N 0.000 114.674 114.554 0.199 0.000 3.816 125 T HA 0.000 4.350 4.350 0.000 0.000 0.228 125 T CA 0.000 62.198 62.100 0.164 0.000 1.349 125 T CB 0.000 68.933 68.868 0.108 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658