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 3i29_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDDLVDAEGN LVENGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQYRSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.279 176.300 -0.035 0.000 2.045 1 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 2 D N -1.291 119.082 120.400 -0.045 0.000 2.921 2 D HA 0.389 5.026 4.640 -0.004 0.000 0.329 2 D C -0.204 176.089 176.300 -0.012 0.000 1.293 2 D CA -0.279 53.697 54.000 -0.039 0.000 0.964 2 D CB 1.471 42.218 40.800 -0.089 0.000 1.435 2 D HN -0.254 nan 8.370 nan 0.000 0.548 3 D N -1.193 119.211 120.400 0.007 0.000 3.208 3 D HA 0.250 4.887 4.640 -0.004 0.000 0.281 3 D C -0.293 176.071 176.300 0.106 0.000 1.328 3 D CA -0.045 54.004 54.000 0.081 0.000 1.102 3 D CB 0.226 41.103 40.800 0.128 0.000 1.267 3 D HN 0.085 nan 8.370 nan 0.000 0.405 4 L N 1.996 123.210 121.223 -0.014 0.000 2.791 4 L HA 0.098 4.435 4.340 -0.004 0.000 0.276 4 L C -0.722 176.022 176.870 -0.209 0.000 1.136 4 L CA 0.532 55.237 54.840 -0.225 0.000 1.008 4 L CB -0.424 41.443 42.059 -0.320 0.000 1.348 4 L HN -0.111 nan 8.230 nan 0.000 0.476 5 V N 2.272 122.115 119.914 -0.118 0.000 2.709 5 V HA 0.368 4.485 4.120 -0.004 0.000 0.308 5 V C -0.028 175.934 176.094 -0.220 0.000 1.062 5 V CA -1.123 61.028 62.300 -0.249 0.000 0.901 5 V CB 2.026 33.576 31.823 -0.455 0.000 1.003 5 V HN 0.738 nan 8.190 nan 0.000 0.425 6 D N 4.105 124.387 120.400 -0.196 0.000 2.206 6 D HA 0.309 4.947 4.640 -0.004 0.000 0.272 6 D C 1.285 177.587 176.300 0.004 0.000 1.196 6 D CA 0.403 54.373 54.000 -0.050 0.000 1.012 6 D CB 0.347 41.227 40.800 0.134 0.000 1.139 6 D HN 0.510 nan 8.370 nan 0.000 0.522 7 A N -0.917 121.969 122.820 0.110 0.000 1.878 7 A HA -0.050 4.268 4.320 -0.004 0.000 0.213 7 A C 1.791 179.459 177.584 0.139 0.000 1.192 7 A CA 0.742 52.878 52.037 0.166 0.000 0.619 7 A CB -0.859 18.260 19.000 0.198 0.000 0.837 7 A HN 0.595 nan 8.150 nan 0.000 0.446 8 E N -0.283 119.975 120.200 0.097 0.000 2.520 8 E HA 0.232 4.579 4.350 -0.004 0.000 0.201 8 E C 0.992 177.614 176.600 0.036 0.000 1.122 8 E CA 0.231 56.675 56.400 0.073 0.000 0.896 8 E CB -0.464 29.275 29.700 0.065 0.000 0.891 8 E HN 0.737 nan 8.360 nan 0.000 0.533 9 G N 1.548 110.337 108.800 -0.019 0.000 2.166 9 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.260 9 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.260 9 G C -0.151 174.675 174.900 -0.123 0.000 0.986 9 G CA 0.240 45.284 45.100 -0.094 0.000 0.683 9 G HN 0.389 nan 8.290 nan 0.000 0.527 10 N N -0.364 118.280 118.700 -0.093 0.000 2.443 10 N HA 0.551 5.289 4.740 -0.004 0.000 0.295 10 N C 0.334 175.779 175.510 -0.107 0.000 1.076 10 N CA -1.107 51.901 53.050 -0.070 0.000 0.919 10 N CB 0.843 39.333 38.487 0.006 0.000 1.176 10 N HN 0.106 nan 8.380 nan 0.000 0.487 11 L N 1.341 122.459 121.223 -0.175 0.000 2.559 11 L HA 0.019 4.357 4.340 -0.004 0.000 0.282 11 L C 0.129 176.974 176.870 -0.041 0.000 1.232 11 L CA 0.114 54.778 54.840 -0.293 0.000 0.885 11 L CB -0.315 41.236 42.059 -0.846 0.000 1.131 11 L HN 0.214 nan 8.230 nan 0.000 0.498 12 V N 2.718 122.580 119.914 -0.087 0.000 2.439 12 V HA 0.042 4.160 4.120 -0.004 0.000 0.271 12 V C 0.717 176.952 176.094 0.234 0.000 1.040 12 V CA -0.334 61.917 62.300 -0.082 0.000 1.002 12 V CB 0.520 32.075 31.823 -0.447 0.000 1.000 12 V HN 0.845 nan 8.190 nan 0.000 0.477 13 E N 5.067 125.490 120.200 0.371 0.000 2.290 13 E HA 0.041 4.389 4.350 -0.004 0.000 0.277 13 E C 0.276 176.976 176.600 0.167 0.000 1.035 13 E CA -0.646 55.926 56.400 0.286 0.000 0.873 13 E CB 0.472 30.308 29.700 0.226 0.000 1.029 13 E HN 0.675 nan 8.360 nan 0.000 0.419 14 N N 3.535 122.272 118.700 0.061 0.000 2.434 14 N HA 0.033 4.770 4.740 -0.004 0.000 0.268 14 N C 0.556 176.099 175.510 0.055 0.000 1.256 14 N CA 1.453 54.531 53.050 0.046 0.000 0.914 14 N CB 0.538 39.029 38.487 0.006 0.000 1.088 14 N HN 0.788 nan 8.380 nan 0.000 0.478 15 G N 1.521 110.378 108.800 0.095 0.000 2.175 15 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.244 15 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.244 15 G C 0.517 175.484 174.900 0.111 0.000 0.982 15 G CA 0.131 45.297 45.100 0.111 0.000 0.641 15 G HN 0.920 nan 8.290 nan 0.000 0.527 16 G N -0.365 108.526 108.800 0.152 0.000 2.580 16 G HA2 0.651 4.608 3.960 -0.004 0.000 0.278 16 G HA3 0.651 4.608 3.960 -0.004 0.000 0.278 16 G C 0.369 175.339 174.900 0.118 0.000 1.212 16 G CA 0.750 45.925 45.100 0.126 0.000 0.939 16 G HN 1.362 nan 8.290 nan 0.000 0.513 17 T N -1.991 112.486 114.554 -0.129 0.000 2.794 17 T HA 0.663 5.010 4.350 -0.004 0.000 0.280 17 T C -1.148 173.263 174.700 -0.481 0.000 0.987 17 T CA -0.538 61.452 62.100 -0.183 0.000 0.993 17 T CB 1.080 69.814 68.868 -0.223 0.000 0.939 17 T HN 0.382 nan 8.240 nan 0.000 0.449 18 Y N 0.482 120.641 120.300 -0.235 0.000 2.553 18 Y HA 0.542 5.089 4.550 -0.005 0.000 0.347 18 Y C -0.846 174.909 175.900 -0.243 0.000 1.019 18 Y CA -1.669 56.278 58.100 -0.255 0.000 1.032 18 Y CB 1.542 39.918 38.460 -0.140 0.000 1.284 18 Y HN 0.613 nan 8.280 nan 0.000 0.466 19 Y N 1.741 122.148 120.300 0.178 0.000 2.308 19 Y HA 0.492 5.040 4.550 -0.003 0.000 0.329 19 Y C -0.655 175.322 175.900 0.128 0.000 1.111 19 Y CA -1.016 57.164 58.100 0.135 0.000 1.179 19 Y CB 0.722 39.251 38.460 0.115 0.000 1.201 19 Y HN 0.300 nan 8.280 nan 0.000 0.483 20 L N 5.112 126.502 121.223 0.277 0.000 2.283 20 L HA 0.434 4.771 4.340 -0.004 0.000 0.281 20 L C -0.659 176.285 176.870 0.124 0.000 1.033 20 L CA -0.002 54.950 54.840 0.186 0.000 0.848 20 L CB 0.204 42.391 42.059 0.213 0.000 1.226 20 L HN 0.449 nan 8.230 nan 0.000 0.429 21 L N 4.617 125.870 121.223 0.051 0.000 2.332 21 L HA 0.734 5.071 4.340 -0.004 0.000 0.269 21 L C -2.116 174.664 176.870 -0.149 0.000 1.016 21 L CA -1.961 52.812 54.840 -0.112 0.000 0.809 21 L CB 1.613 43.527 42.059 -0.243 0.000 1.280 21 L HN 0.328 nan 8.230 nan 0.000 0.447 22 P HA 0.051 nan 4.420 nan 0.000 0.277 22 P C -0.143 177.038 177.300 -0.200 0.000 1.271 22 P CA -0.180 62.800 63.100 -0.200 0.000 0.795 22 P CB 1.070 32.651 31.700 -0.199 0.000 1.101 23 H N -0.158 118.797 119.070 -0.193 0.000 2.317 23 H HA 0.082 4.635 4.556 -0.004 0.000 0.304 23 H C 0.159 175.461 175.328 -0.043 0.000 1.067 23 H CA 0.360 56.355 56.048 -0.089 0.000 1.352 23 H CB 0.106 29.845 29.762 -0.038 0.000 1.398 23 H HN 0.149 nan 8.280 nan 0.000 0.510 24 I N 1.694 122.221 120.570 -0.073 0.000 2.312 24 I HA -0.027 4.141 4.170 -0.004 0.000 0.291 24 I C -0.762 175.433 176.117 0.130 0.000 1.031 24 I CA -0.055 61.266 61.300 0.034 0.000 1.293 24 I CB 0.694 38.769 38.000 0.124 0.000 1.403 24 I HN 0.268 nan 8.210 nan 0.000 0.484 25 W N 7.262 128.615 121.300 0.088 0.000 1.539 25 W HA 0.447 5.104 4.660 -0.004 0.000 0.502 25 W C 0.870 177.434 176.519 0.075 0.000 0.689 25 W CA 0.025 57.422 57.345 0.087 0.000 2.088 25 W CB -0.088 29.406 29.460 0.056 0.000 1.686 25 W HN 0.678 nan 8.180 nan 0.000 0.211 26 A N -0.488 122.460 122.820 0.213 0.000 2.631 26 A HA 0.047 4.365 4.320 -0.004 0.000 0.179 26 A C 0.886 178.442 177.584 -0.047 0.000 1.492 26 A CA -0.155 51.929 52.037 0.077 0.000 1.077 26 A CB -0.210 18.802 19.000 0.021 0.000 1.249 26 A HN 0.421 nan 8.150 nan 0.000 0.466 27 H N -0.018 119.050 119.070 -0.003 0.000 2.595 27 H HA 0.479 5.033 4.556 -0.004 0.000 0.265 27 H C 1.232 176.546 175.328 -0.024 0.000 0.953 27 H CA 1.103 57.142 56.048 -0.016 0.000 1.197 27 H CB 0.856 30.604 29.762 -0.025 0.000 1.438 27 H HN 0.886 nan 8.280 nan 0.000 0.531 28 G N -1.544 107.300 108.800 0.073 0.000 2.369 28 G HA2 0.306 4.263 3.960 -0.004 0.000 0.295 28 G HA3 0.306 4.263 3.960 -0.004 0.000 0.295 28 G C 0.079 174.969 174.900 -0.017 0.000 1.298 28 G CA -0.511 44.607 45.100 0.030 0.000 0.940 28 G HN 0.422 nan 8.290 nan 0.000 0.536 29 G N -0.931 107.864 108.800 -0.008 0.000 2.882 29 G HA2 0.769 4.726 3.960 -0.004 0.000 0.164 29 G HA3 0.769 4.726 3.960 -0.004 0.000 0.164 29 G C 0.956 175.832 174.900 -0.040 0.000 1.429 29 G CA 0.606 45.688 45.100 -0.030 0.000 1.059 29 G HN 1.664 nan 8.290 nan 0.000 0.581 30 G N -1.300 107.498 108.800 -0.004 0.000 2.553 30 G HA2 0.419 4.377 3.960 -0.004 0.000 0.278 30 G HA3 0.419 4.377 3.960 -0.004 0.000 0.278 30 G C -0.091 174.869 174.900 0.101 0.000 1.349 30 G CA -0.513 44.620 45.100 0.056 0.000 1.037 30 G HN 0.337 nan 8.290 nan 0.000 0.508 31 I N 0.512 121.190 120.570 0.180 0.000 2.612 31 I HA 0.402 4.569 4.170 -0.004 0.000 0.295 31 I C 0.465 176.756 176.117 0.290 0.000 1.011 31 I CA -0.081 61.343 61.300 0.206 0.000 1.326 31 I CB 0.964 39.125 38.000 0.268 0.000 1.427 31 I HN 0.878 nan 8.210 nan 0.000 0.537 32 E N 1.990 122.348 120.200 0.262 0.000 2.442 32 E HA 0.452 4.799 4.350 -0.004 0.000 0.278 32 E C -1.250 175.379 176.600 0.050 0.000 1.082 32 E CA -0.907 55.618 56.400 0.209 0.000 0.861 32 E CB 1.449 31.195 29.700 0.076 0.000 1.462 32 E HN 0.507 nan 8.360 nan 0.000 0.458 33 T N -1.548 112.884 114.554 -0.203 0.000 2.912 33 T HA 0.872 5.219 4.350 -0.004 0.000 0.280 33 T C -0.051 174.567 174.700 -0.136 0.000 0.989 33 T CA -0.173 61.778 62.100 -0.248 0.000 0.995 33 T CB 1.510 70.123 68.868 -0.425 0.000 1.077 33 T HN 0.962 nan 8.240 nan 0.000 0.531 34 A N 0.619 123.373 122.820 -0.111 0.000 2.605 34 A HA 0.656 4.973 4.320 -0.004 0.000 0.294 34 A C -0.988 176.559 177.584 -0.062 0.000 1.062 34 A CA -1.037 50.956 52.037 -0.074 0.000 0.682 34 A CB 1.337 20.305 19.000 -0.053 0.000 1.278 34 A HN 0.934 nan 8.150 nan 0.000 0.410 35 K N 1.612 121.984 120.400 -0.048 0.000 2.268 35 K HA 0.532 4.849 4.320 -0.004 0.000 0.276 35 K C -0.263 176.321 176.600 -0.027 0.000 1.080 35 K CA 0.201 56.467 56.287 -0.036 0.000 0.910 35 K CB 0.468 32.948 32.500 -0.033 0.000 1.163 35 K HN 0.886 nan 8.250 nan 0.000 0.465 36 T N 0.772 115.313 114.554 -0.022 0.000 2.908 36 T HA 0.675 5.022 4.350 -0.004 0.000 0.290 36 T C 0.770 175.466 174.700 -0.007 0.000 1.034 36 T CA -0.063 62.029 62.100 -0.013 0.000 1.010 36 T CB 1.712 70.575 68.868 -0.009 0.000 1.068 36 T HN 0.745 nan 8.240 nan 0.000 0.481 37 G N 3.142 111.940 108.800 -0.003 0.000 2.611 37 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.301 37 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.301 37 G C 0.082 174.980 174.900 -0.002 0.000 1.233 37 G CA 0.445 45.545 45.100 0.001 0.000 0.993 37 G HN 1.078 nan 8.290 nan 0.000 0.553 38 N N 2.131 120.830 118.700 -0.001 0.000 2.558 38 N HA 0.403 5.140 4.740 -0.004 0.000 0.281 38 N C -0.323 175.186 175.510 -0.002 0.000 1.219 38 N CA 0.066 53.115 53.050 -0.001 0.000 0.942 38 N CB 0.668 39.156 38.487 0.001 0.000 1.241 38 N HN 0.623 nan 8.380 nan 0.000 0.511 39 E N 0.981 121.178 120.200 -0.005 0.000 2.277 39 E HA 0.128 4.476 4.350 -0.004 0.000 0.274 39 E C -1.419 175.176 176.600 -0.008 0.000 1.022 39 E CA -1.914 54.483 56.400 -0.006 0.000 0.853 39 E CB 1.188 30.882 29.700 -0.010 0.000 1.086 39 E HN 0.171 nan 8.360 nan 0.000 0.397 40 P HA 0.004 nan 4.420 nan 0.000 0.245 40 P C -0.059 177.233 177.300 -0.012 0.000 1.212 40 P CA 0.332 63.428 63.100 -0.007 0.000 0.774 40 P CB -0.060 31.638 31.700 -0.003 0.000 0.999 41 c N -5.100 113.490 118.600 -0.018 0.000 3.209 41 c HA 0.397 4.965 4.570 -0.004 0.000 0.353 41 c C -3.125 170.942 174.090 -0.039 0.000 1.436 41 c CA -2.063 54.249 56.329 -0.027 0.000 1.186 41 c CB 0.455 42.950 42.510 -0.025 0.000 1.550 41 c HN -0.178 nan 8.230 nan 0.000 0.435 42 P HA 0.426 nan 4.420 nan 0.000 0.271 42 P C 0.009 177.257 177.300 -0.087 0.000 1.380 42 P CA 0.408 63.458 63.100 -0.083 0.000 0.992 42 P CB -0.149 31.481 31.700 -0.118 0.000 1.230 43 L N 1.345 122.534 121.223 -0.056 0.000 2.906 43 L HA 0.194 4.531 4.340 -0.004 0.000 0.255 43 L C 0.333 177.184 176.870 -0.032 0.000 1.166 43 L CA 0.277 55.098 54.840 -0.032 0.000 0.977 43 L CB 0.457 42.513 42.059 -0.004 0.000 1.313 43 L HN 0.167 nan 8.230 nan 0.000 0.549 44 T N 0.618 115.138 114.554 -0.056 0.000 2.794 44 T HA 0.402 4.749 4.350 -0.004 0.000 0.280 44 T C -0.018 174.625 174.700 -0.094 0.000 0.987 44 T CA -0.273 61.790 62.100 -0.061 0.000 0.993 44 T CB 2.605 71.446 68.868 -0.045 0.000 0.939 44 T HN -0.276 nan 8.240 nan 0.000 0.449 45 V N 5.157 124.985 119.914 -0.144 0.000 2.408 45 V HA 0.527 4.644 4.120 -0.004 0.000 0.267 45 V C 0.435 176.421 176.094 -0.180 0.000 1.047 45 V CA -0.338 61.825 62.300 -0.228 0.000 0.937 45 V CB 0.427 31.858 31.823 -0.653 0.000 0.999 45 V HN 0.790 nan 8.190 nan 0.000 0.472 46 V N 3.094 122.949 119.914 -0.099 0.000 3.156 46 V HA 0.696 4.813 4.120 -0.004 0.000 0.310 46 V C -0.389 175.694 176.094 -0.019 0.000 1.234 46 V CA -1.406 60.859 62.300 -0.058 0.000 1.065 46 V CB 2.229 34.029 31.823 -0.037 0.000 1.088 46 V HN 0.672 nan 8.190 nan 0.000 0.451 47 R N 0.778 121.276 120.500 -0.004 0.000 2.404 47 R HA 0.534 4.871 4.340 -0.004 0.000 0.291 47 R C 0.250 176.561 176.300 0.017 0.000 1.025 47 R CA -0.222 55.889 56.100 0.018 0.000 0.991 47 R CB 1.584 31.896 30.300 0.019 0.000 1.053 47 R HN 0.936 nan 8.270 nan 0.000 0.479 48 S N 3.189 118.905 115.700 0.028 0.000 2.546 48 S HA 0.029 4.496 4.470 -0.004 0.000 0.290 48 S C -1.149 173.459 174.600 0.014 0.000 1.290 48 S CA -1.294 56.919 58.200 0.022 0.000 1.069 48 S CB 0.640 63.856 63.200 0.026 0.000 0.846 48 S HN 0.472 nan 8.310 nan 0.000 0.495 49 P HA -0.126 nan 4.420 nan 0.000 0.222 49 P C 0.390 177.698 177.300 0.012 0.000 1.147 49 P CA 0.570 63.672 63.100 0.004 0.000 0.790 49 P CB -0.104 31.594 31.700 -0.003 0.000 0.780 50 N N 0.775 119.486 118.700 0.018 0.000 2.444 50 N HA -0.037 4.700 4.740 -0.004 0.000 0.255 50 N C 0.631 176.169 175.510 0.046 0.000 1.255 50 N CA 0.278 53.346 53.050 0.030 0.000 0.933 50 N CB 0.780 39.284 38.487 0.028 0.000 1.143 50 N HN -0.022 nan 8.380 nan 0.000 0.453 51 E N 0.697 120.941 120.200 0.073 0.000 2.562 51 E HA 0.168 4.515 4.350 -0.004 0.000 0.214 51 E C 0.070 176.798 176.600 0.213 0.000 0.979 51 E CA 0.036 56.507 56.400 0.118 0.000 1.002 51 E CB 0.437 30.212 29.700 0.125 0.000 1.048 51 E HN 0.406 nan 8.360 nan 0.000 0.488 52 V N 0.077 120.090 119.914 0.166 0.000 3.432 52 V HA 0.156 4.273 4.120 -0.004 0.000 0.298 52 V C 0.469 176.640 176.094 0.129 0.000 1.464 52 V CA -0.190 62.232 62.300 0.204 0.000 1.046 52 V CB 1.111 33.003 31.823 0.115 0.000 0.887 52 V HN 0.058 nan 8.190 nan 0.000 0.441 53 S N 0.897 116.641 115.700 0.074 0.000 2.474 53 S HA 0.225 4.692 4.470 -0.004 0.000 0.276 53 S C 1.125 175.705 174.600 -0.034 0.000 1.227 53 S CA -0.366 57.840 58.200 0.010 0.000 1.050 53 S CB 0.763 63.968 63.200 0.009 0.000 0.939 53 S HN 0.450 nan 8.310 nan 0.000 0.490 54 K N 3.703 124.009 120.400 -0.156 0.000 2.442 54 K HA 0.092 4.410 4.320 -0.004 0.000 0.198 54 K C 1.407 177.837 176.600 -0.283 0.000 1.044 54 K CA 0.529 56.589 56.287 -0.379 0.000 0.948 54 K CB -0.478 31.441 32.500 -0.968 0.000 0.762 54 K HN 0.952 nan 8.250 nan 0.000 0.472 55 G N 1.611 110.350 108.800 -0.102 0.000 2.512 55 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.240 55 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.240 55 G C -0.870 174.149 174.900 0.198 0.000 1.246 55 G CA -0.190 44.956 45.100 0.076 0.000 0.919 55 G HN 0.277 nan 8.290 nan 0.000 0.577 56 E N 1.478 121.887 120.200 0.348 0.000 2.204 56 E HA 0.649 4.996 4.350 -0.004 0.000 0.276 56 E C -2.365 174.513 176.600 0.463 0.000 0.974 56 E CA -1.851 54.799 56.400 0.416 0.000 0.815 56 E CB 1.397 31.389 29.700 0.487 0.000 1.119 56 E HN 0.306 nan 8.360 nan 0.000 0.393 57 P HA 0.151 nan 4.420 nan 0.000 0.271 57 P C -0.811 176.505 177.300 0.026 0.000 1.226 57 P CA 0.424 63.517 63.100 -0.012 0.000 0.765 57 P CB 0.344 32.011 31.700 -0.054 0.000 0.835 58 I N 3.901 124.442 120.570 -0.047 0.000 2.433 58 I HA 0.371 4.538 4.170 -0.004 0.000 0.292 58 I C 0.718 176.780 176.117 -0.092 0.000 1.001 58 I CA -0.910 60.330 61.300 -0.100 0.000 1.119 58 I CB 1.942 39.873 38.000 -0.115 0.000 1.289 58 I HN 0.127 nan 8.210 nan 0.000 0.438 59 R N 5.926 126.336 120.500 -0.150 0.000 2.410 59 R HA 0.639 4.976 4.340 -0.004 0.000 0.288 59 R C -0.843 175.469 176.300 0.020 0.000 1.051 59 R CA -0.480 55.601 56.100 -0.031 0.000 1.021 59 R CB 1.375 31.650 30.300 -0.042 0.000 1.032 59 R HN 0.519 nan 8.270 nan 0.000 0.481 60 I N 1.183 121.817 120.570 0.107 0.000 2.410 60 I HA 0.202 4.370 4.170 -0.004 0.000 0.286 60 I C -0.292 175.896 176.117 0.118 0.000 1.009 60 I CA -0.280 61.075 61.300 0.091 0.000 1.111 60 I CB 1.987 40.015 38.000 0.047 0.000 1.262 60 I HN 0.459 nan 8.210 nan 0.000 0.443 61 S N 4.031 119.791 115.700 0.100 0.000 2.568 61 S HA 0.705 5.172 4.470 -0.004 0.000 0.293 61 S C -0.910 173.663 174.600 -0.044 0.000 1.089 61 S CA -0.391 57.823 58.200 0.023 0.000 0.945 61 S CB 1.990 65.175 63.200 -0.025 0.000 1.077 61 S HN 0.604 nan 8.310 nan 0.000 0.485 62 S N 1.791 117.471 115.700 -0.033 0.000 2.568 62 S HA 0.392 4.859 4.470 -0.004 0.000 0.293 62 S C 0.548 175.086 174.600 -0.103 0.000 1.089 62 S CA -0.568 57.610 58.200 -0.037 0.000 0.945 62 S CB 1.541 64.795 63.200 0.091 0.000 1.077 62 S HN 0.740 nan 8.310 nan 0.000 0.485 63 Q N 1.436 121.103 119.800 -0.221 0.000 2.124 63 Q HA -0.022 4.315 4.340 -0.004 0.000 0.202 63 Q C -0.225 175.642 176.000 -0.222 0.000 0.977 63 Q CA 1.209 56.845 55.803 -0.279 0.000 0.850 63 Q CB -0.414 28.087 28.738 -0.395 0.000 0.901 63 Q HN 0.762 nan 8.270 nan 0.000 0.429 64 Y N 0.959 121.228 120.300 -0.050 0.000 2.702 64 Y HA -0.086 4.461 4.550 -0.005 0.000 0.336 64 Y C 1.169 177.043 175.900 -0.045 0.000 1.235 64 Y CA 0.181 58.257 58.100 -0.040 0.000 1.492 64 Y CB 0.354 38.798 38.460 -0.027 0.000 1.308 64 Y HN -0.091 nan 8.280 nan 0.000 0.589 65 R N 1.900 122.479 120.500 0.131 0.000 3.782 65 R HA 0.128 4.465 4.340 -0.004 0.000 0.291 65 R C -0.379 175.929 176.300 0.012 0.000 1.539 65 R CA -0.217 55.908 56.100 0.041 0.000 1.345 65 R CB -0.262 30.049 30.300 0.018 0.000 1.408 65 R HN 0.561 nan 8.270 nan 0.000 0.654 66 S N -0.996 114.714 115.700 0.017 0.000 2.651 66 S HA 0.283 4.750 4.470 -0.004 0.000 0.291 66 S C 1.169 175.678 174.600 -0.153 0.000 1.141 66 S CA -0.895 57.276 58.200 -0.050 0.000 1.027 66 S CB 1.573 64.762 63.200 -0.018 0.000 1.043 66 S HN 0.195 nan 8.310 nan 0.000 0.530 67 L N -0.356 120.668 121.223 -0.333 0.000 2.191 67 L HA 0.087 4.424 4.340 -0.004 0.000 0.212 67 L C -0.285 176.032 176.870 -0.921 0.000 1.103 67 L CA 1.210 55.622 54.840 -0.713 0.000 0.769 67 L CB -0.260 41.134 42.059 -1.108 0.000 0.908 67 L HN 0.536 nan 8.230 nan 0.000 0.438 68 F N -1.898 118.053 119.950 0.002 0.000 2.679 68 F HA 0.427 4.953 4.527 -0.002 0.000 0.341 68 F C -0.070 175.726 175.800 -0.007 0.000 1.095 68 F CA -1.377 56.617 58.000 -0.011 0.000 1.004 68 F CB 0.586 39.571 39.000 -0.025 0.000 1.388 68 F HN -0.443 nan 8.300 nan 0.000 0.505 69 I N 2.981 123.668 120.570 0.194 0.000 2.322 69 I HA 0.311 4.478 4.170 -0.004 0.000 0.292 69 I C -2.333 173.836 176.117 0.085 0.000 1.060 69 I CA -2.398 58.968 61.300 0.111 0.000 1.309 69 I CB 0.011 38.049 38.000 0.065 0.000 1.415 69 I HN 0.173 nan 8.210 nan 0.000 0.492 70 P HA 0.174 nan 4.420 nan 0.000 0.268 70 P C -0.474 176.834 177.300 0.014 0.000 1.205 70 P CA -0.401 62.686 63.100 -0.021 0.000 0.771 70 P CB 0.430 32.008 31.700 -0.203 0.000 0.858 71 R N 2.035 122.538 120.500 0.004 0.000 2.640 71 R HA 0.268 4.606 4.340 -0.004 0.000 0.270 71 R C 1.430 177.748 176.300 0.031 0.000 1.024 71 R CA 0.764 56.881 56.100 0.028 0.000 1.085 71 R CB -0.586 29.727 30.300 0.022 0.000 0.963 71 R HN 0.864 nan 8.270 nan 0.000 0.426 72 G N 1.076 109.906 108.800 0.049 0.000 2.189 72 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.267 72 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.267 72 G C 0.233 175.174 174.900 0.068 0.000 0.975 72 G CA 0.597 45.724 45.100 0.045 0.000 0.644 72 G HN 0.644 nan 8.290 nan 0.000 0.537 73 S N -0.072 115.689 115.700 0.102 0.000 2.565 73 S HA 0.643 5.111 4.470 -0.004 0.000 0.276 73 S C 0.808 175.458 174.600 0.082 0.000 1.326 73 S CA -0.715 57.586 58.200 0.168 0.000 1.045 73 S CB 0.423 63.786 63.200 0.272 0.000 0.918 73 S HN 0.486 nan 8.310 nan 0.000 0.505 74 L N 4.601 125.850 121.223 0.042 0.000 2.417 74 L HA 0.529 4.867 4.340 -0.004 0.000 0.268 74 L C 0.146 177.005 176.870 -0.018 0.000 1.158 74 L CA -0.604 54.226 54.840 -0.016 0.000 0.819 74 L CB 1.101 43.136 42.059 -0.039 0.000 1.112 74 L HN 0.597 nan 8.230 nan 0.000 0.458 75 V N -0.271 119.631 119.914 -0.020 0.000 3.102 75 V HA 0.961 5.079 4.120 -0.004 0.000 0.312 75 V C -0.488 175.613 176.094 0.012 0.000 1.135 75 V CA -0.797 61.490 62.300 -0.022 0.000 1.022 75 V CB 1.794 33.613 31.823 -0.007 0.000 1.056 75 V HN 0.816 nan 8.190 nan 0.000 0.436 76 A N 2.394 125.191 122.820 -0.038 0.000 2.340 76 A HA 0.942 5.260 4.320 -0.004 0.000 0.331 76 A C -0.893 176.730 177.584 0.065 0.000 1.140 76 A CA -0.813 51.237 52.037 0.021 0.000 0.801 76 A CB 1.300 20.109 19.000 -0.318 0.000 1.234 76 A HN 1.037 nan 8.150 nan 0.000 0.469 77 L N 1.837 123.025 121.223 -0.059 0.000 2.376 77 L HA 0.707 5.044 4.340 -0.004 0.000 0.275 77 L C 0.408 176.759 176.870 -0.866 0.000 0.987 77 L CA -0.404 54.052 54.840 -0.640 0.000 0.828 77 L CB 2.183 43.327 42.059 -1.526 0.000 1.249 77 L HN 0.867 nan 8.230 nan 0.000 0.409 78 G N 1.406 109.775 108.800 -0.718 0.000 2.574 78 G HA2 0.668 4.626 3.960 -0.004 0.000 0.299 78 G HA3 0.668 4.626 3.960 -0.004 0.000 0.299 78 G C -1.382 173.110 174.900 -0.681 0.000 1.298 78 G CA -0.533 44.029 45.100 -0.897 0.000 0.952 78 G HN 0.187 nan 8.290 nan 0.000 0.477 79 F N 1.245 121.081 119.950 -0.190 0.000 2.467 79 F HA 0.406 4.931 4.527 -0.005 0.000 0.362 79 F C 1.684 177.374 175.800 -0.183 0.000 1.090 79 F CA 0.244 58.211 58.000 -0.055 0.000 1.202 79 F CB 1.748 40.779 39.000 0.052 0.000 1.113 79 F HN 0.569 nan 8.300 nan 0.000 0.541 80 A N 3.198 126.029 122.820 0.020 0.000 1.933 80 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 80 A C 0.907 178.492 177.584 0.002 0.000 1.175 80 A CA 1.216 53.229 52.037 -0.040 0.000 0.628 80 A CB -0.382 18.598 19.000 -0.033 0.000 0.814 80 A HN 0.679 nan 8.150 nan 0.000 0.444 81 N N 1.051 119.794 118.700 0.071 0.000 2.707 81 N HA 0.289 5.026 4.740 -0.004 0.000 0.235 81 N C -2.949 172.588 175.510 0.044 0.000 1.028 81 N CA -1.169 51.908 53.050 0.044 0.000 0.906 81 N CB 0.957 39.471 38.487 0.045 0.000 1.131 81 N HN 0.330 nan 8.380 nan 0.000 0.509 82 P HA 0.126 nan 4.420 nan 0.000 0.269 82 P C -2.213 175.057 177.300 -0.049 0.000 1.217 82 P CA -0.480 62.623 63.100 0.005 0.000 0.783 82 P CB 0.398 32.097 31.700 -0.002 0.000 0.898 83 P HA 0.063 nan 4.420 nan 0.000 0.328 83 P C 1.063 178.330 177.300 -0.054 0.000 1.305 83 P CA -0.313 62.724 63.100 -0.105 0.000 0.745 83 P CB 0.360 31.959 31.700 -0.170 0.000 1.462 84 S N -0.074 115.595 115.700 -0.051 0.000 2.534 84 S HA -0.183 4.285 4.470 -0.004 0.000 0.217 84 S C 2.072 176.663 174.600 -0.015 0.000 1.097 84 S CA 2.373 60.556 58.200 -0.029 0.000 1.288 84 S CB -1.445 61.737 63.200 -0.030 0.000 1.109 84 S HN 0.663 nan 8.310 nan 0.000 0.398 85 c N 2.461 121.053 118.600 -0.013 0.000 2.437 85 c HA 0.602 5.169 4.570 -0.004 0.000 0.283 85 c C 1.507 175.606 174.090 0.015 0.000 1.424 85 c CA -0.737 55.593 56.329 0.001 0.000 1.782 85 c CB -2.411 40.099 42.510 0.000 0.000 1.833 85 c HN 0.666 nan 8.230 nan 0.000 0.532 86 A N 0.874 123.703 122.820 0.015 0.000 2.545 86 A HA 0.495 4.812 4.320 -0.004 0.000 0.253 86 A C 1.498 179.115 177.584 0.054 0.000 1.074 86 A CA 0.704 52.768 52.037 0.045 0.000 0.760 86 A CB 0.012 19.045 19.000 0.055 0.000 1.005 86 A HN 1.217 nan 8.150 nan 0.000 0.506 87 A N 2.374 125.237 122.820 0.071 0.000 2.206 87 A HA 0.427 4.744 4.320 -0.004 0.000 0.211 87 A C 1.059 178.704 177.584 0.101 0.000 1.158 87 A CA 1.130 53.211 52.037 0.074 0.000 0.761 87 A CB -0.147 18.896 19.000 0.072 0.000 0.801 87 A HN 1.309 nan 8.150 nan 0.000 0.473 88 S N -1.529 114.244 115.700 0.122 0.000 2.537 88 S HA 0.502 4.970 4.470 -0.004 0.000 0.271 88 S C -2.618 172.042 174.600 0.101 0.000 1.148 88 S CA -0.652 57.644 58.200 0.160 0.000 0.868 88 S CB 1.758 65.129 63.200 0.285 0.000 1.115 88 S HN -0.001 nan 8.310 nan 0.000 0.461 89 P HA 0.142 nan 4.420 nan 0.000 0.240 89 P C -0.303 176.905 177.300 -0.154 0.000 1.190 89 P CA 0.086 63.098 63.100 -0.146 0.000 0.781 89 P CB -0.044 31.424 31.700 -0.386 0.000 0.931 90 W N 0.663 122.090 121.300 0.211 0.000 2.238 90 W HA 0.175 4.832 4.660 -0.004 0.000 0.321 90 W C 0.464 177.207 176.519 0.374 0.000 1.293 90 W CA -0.916 56.539 57.345 0.183 0.000 1.204 90 W CB 0.023 29.544 29.460 0.102 0.000 1.167 90 W HN -0.083 nan 8.180 nan 0.000 0.553 91 W N 1.733 123.244 121.300 0.351 0.000 2.129 91 W HA 0.508 5.166 4.660 -0.003 0.000 0.349 91 W C 0.493 177.236 176.519 0.374 0.000 1.279 91 W CA -0.881 56.655 57.345 0.319 0.000 1.306 91 W CB -0.016 29.598 29.460 0.256 0.000 1.140 91 W HN 0.139 nan 8.180 nan 0.000 0.613 92 T N -0.692 114.179 114.554 0.529 0.000 2.762 92 T HA 0.576 4.923 4.350 -0.004 0.000 0.301 92 T C -1.867 172.963 174.700 0.218 0.000 1.299 92 T CA -0.605 61.684 62.100 0.314 0.000 1.005 92 T CB 1.250 70.251 68.868 0.222 0.000 1.377 92 T HN 0.063 nan 8.240 nan 0.000 0.504 93 V N 2.637 122.604 119.914 0.088 0.000 2.407 93 V HA 0.672 4.789 4.120 -0.004 0.000 0.291 93 V C -0.504 175.582 176.094 -0.014 0.000 1.018 93 V CA -0.485 61.797 62.300 -0.030 0.000 0.842 93 V CB 1.289 32.934 31.823 -0.296 0.000 0.996 93 V HN 0.737 nan 8.190 nan 0.000 0.426 94 V N 3.318 123.226 119.914 -0.011 0.000 2.769 94 V HA 0.427 4.544 4.120 -0.004 0.000 0.312 94 V C -0.303 175.778 176.094 -0.021 0.000 1.061 94 V CA -0.956 61.344 62.300 0.001 0.000 0.931 94 V CB 2.428 34.265 31.823 0.023 0.000 1.010 94 V HN 0.836 nan 8.190 nan 0.000 0.433 95 D N 1.948 122.340 120.400 -0.013 0.000 2.414 95 D HA 0.471 5.109 4.640 -0.004 0.000 0.242 95 D C 0.061 176.351 176.300 -0.016 0.000 1.129 95 D CA 0.734 54.722 54.000 -0.020 0.000 0.885 95 D CB 0.793 41.588 40.800 -0.009 0.000 1.198 95 D HN 0.832 nan 8.370 nan 0.000 0.437 96 S N 1.181 116.867 115.700 -0.023 0.000 2.651 96 S HA 0.499 4.966 4.470 -0.004 0.000 0.279 96 S C -2.300 172.287 174.600 -0.021 0.000 1.148 96 S CA -1.206 56.984 58.200 -0.017 0.000 0.837 96 S CB 1.747 64.937 63.200 -0.017 0.000 1.138 96 S HN 0.089 nan 8.310 nan 0.000 0.478 97 P HA -0.082 nan 4.420 nan 0.000 0.220 97 P C 1.162 178.446 177.300 -0.026 0.000 1.144 97 P CA 1.178 64.270 63.100 -0.013 0.000 0.800 97 P CB 0.148 31.846 31.700 -0.003 0.000 0.772 98 Q N -0.800 118.977 119.800 -0.039 0.000 2.339 98 Q HA 0.276 4.613 4.340 -0.004 0.000 0.205 98 Q C 0.840 176.772 176.000 -0.113 0.000 0.925 98 Q CA 0.993 56.744 55.803 -0.087 0.000 0.898 98 Q CB 0.183 28.869 28.738 -0.086 0.000 1.013 98 Q HN 0.157 nan 8.270 nan 0.000 0.504 99 G N -0.765 107.989 108.800 -0.077 0.000 2.354 99 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.582 99 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.582 99 G C -2.780 172.076 174.900 -0.074 0.000 1.316 99 G CA -0.804 44.252 45.100 -0.073 0.000 0.995 99 G HN -0.028 nan 8.290 nan 0.000 0.573 100 P HA 0.380 nan 4.420 nan 0.000 0.258 100 P C -0.017 177.212 177.300 -0.118 0.000 1.172 100 P CA 1.400 64.431 63.100 -0.114 0.000 0.762 100 P CB 0.651 32.252 31.700 -0.164 0.000 0.764 101 A N 3.550 126.316 122.820 -0.090 0.000 2.435 101 A HA 0.515 4.832 4.320 -0.004 0.000 0.304 101 A C -0.686 176.875 177.584 -0.038 0.000 1.064 101 A CA -0.696 51.305 52.037 -0.059 0.000 0.727 101 A CB 1.278 20.258 19.000 -0.033 0.000 1.284 101 A HN 0.265 nan 8.150 nan 0.000 0.415 102 V N 3.737 123.639 119.914 -0.019 0.000 2.415 102 V HA 0.240 4.358 4.120 -0.004 0.000 0.267 102 V C 0.141 176.220 176.094 -0.024 0.000 1.042 102 V CA 0.150 62.465 62.300 0.025 0.000 1.000 102 V CB -0.288 31.523 31.823 -0.022 0.000 1.015 102 V HN 0.790 nan 8.190 nan 0.000 0.478 103 K N 4.704 125.132 120.400 0.046 0.000 2.378 103 K HA 0.703 5.020 4.320 -0.004 0.000 0.244 103 K C -0.935 175.739 176.600 0.123 0.000 1.039 103 K CA -0.894 55.419 56.287 0.043 0.000 0.863 103 K CB 2.719 35.245 32.500 0.044 0.000 1.326 103 K HN 0.352 nan 8.250 nan 0.000 0.460 104 L N 0.473 121.765 121.223 0.115 0.000 2.331 104 L HA 0.406 4.743 4.340 -0.004 0.000 0.275 104 L C 0.330 177.276 176.870 0.128 0.000 1.022 104 L CA -0.691 54.256 54.840 0.178 0.000 0.812 104 L CB 1.913 44.066 42.059 0.157 0.000 1.257 104 L HN 0.576 nan 8.230 nan 0.000 0.435 105 S N 0.303 116.090 115.700 0.144 0.000 2.638 105 S HA 0.326 4.793 4.470 -0.004 0.000 0.298 105 S C 0.258 174.912 174.600 0.089 0.000 1.111 105 S CA -0.580 57.684 58.200 0.106 0.000 1.027 105 S CB 1.659 64.927 63.200 0.114 0.000 1.064 105 S HN 0.701 nan 8.310 nan 0.000 0.525 106 Q N 0.823 120.662 119.800 0.065 0.000 2.356 106 Q HA 0.190 4.527 4.340 -0.004 0.000 0.205 106 Q C -0.295 175.739 176.000 0.055 0.000 0.901 106 Q CA -0.005 55.830 55.803 0.053 0.000 0.938 106 Q CB 0.231 28.991 28.738 0.037 0.000 1.081 106 Q HN 0.567 nan 8.270 nan 0.000 0.517 107 Q N 1.519 121.356 119.800 0.062 0.000 2.241 107 Q HA 0.302 4.640 4.340 -0.004 0.000 0.254 107 Q C -0.635 175.410 176.000 0.075 0.000 0.917 107 Q CA -0.638 55.200 55.803 0.059 0.000 0.919 107 Q CB 1.482 30.251 28.738 0.052 0.000 1.237 107 Q HN -0.183 nan 8.270 nan 0.000 0.434 108 K N 1.780 122.221 120.400 0.067 0.000 2.447 108 K HA 0.128 4.445 4.320 -0.004 0.000 0.281 108 K C -0.897 175.748 176.600 0.075 0.000 1.031 108 K CA -0.037 56.298 56.287 0.078 0.000 1.019 108 K CB 0.121 32.657 32.500 0.061 0.000 0.918 108 K HN 0.343 nan 8.250 nan 0.000 0.476 109 L N 7.073 128.355 121.223 0.098 0.000 2.331 109 L HA 0.569 4.906 4.340 -0.004 0.000 0.275 109 L C -1.920 174.976 176.870 0.043 0.000 1.022 109 L CA -2.033 52.855 54.840 0.080 0.000 0.812 109 L CB 1.066 43.196 42.059 0.119 0.000 1.257 109 L HN 0.739 nan 8.230 nan 0.000 0.435 110 P HA 0.282 nan 4.420 nan 0.000 0.281 110 P C -0.042 177.222 177.300 -0.061 0.000 1.264 110 P CA -0.479 62.603 63.100 -0.029 0.000 0.824 110 P CB 1.256 32.935 31.700 -0.034 0.000 1.092 111 E N 1.033 121.169 120.200 -0.107 0.000 2.065 111 E HA -0.283 4.065 4.350 -0.004 0.000 0.201 111 E C 1.870 178.394 176.600 -0.126 0.000 1.016 111 E CA 2.659 58.968 56.400 -0.151 0.000 0.818 111 E CB -0.706 28.889 29.700 -0.175 0.000 0.749 111 E HN 0.628 nan 8.360 nan 0.000 0.453 112 K N 0.571 120.881 120.400 -0.151 0.000 2.127 112 K HA -0.203 4.114 4.320 -0.004 0.000 0.208 112 K C 1.217 177.836 176.600 0.031 0.000 1.047 112 K CA 2.023 58.192 56.287 -0.196 0.000 0.927 112 K CB -0.139 32.208 32.500 -0.255 0.000 0.716 112 K HN 0.032 nan 8.250 nan 0.000 0.450 113 D N 0.412 120.828 120.400 0.026 0.000 2.355 113 D HA 0.038 4.675 4.640 -0.004 0.000 0.218 113 D C 1.798 178.144 176.300 0.077 0.000 1.004 113 D CA 1.064 55.108 54.000 0.074 0.000 0.880 113 D CB 0.229 41.071 40.800 0.069 0.000 0.911 113 D HN 0.622 nan 8.370 nan 0.000 0.528 114 I N -3.188 117.408 120.570 0.044 0.000 3.718 114 I HA 0.124 4.291 4.170 -0.004 0.000 0.297 114 I C 0.818 176.939 176.117 0.008 0.000 1.220 114 I CA -0.034 61.304 61.300 0.065 0.000 1.381 114 I CB -0.049 37.970 38.000 0.033 0.000 1.238 114 I HN -0.286 nan 8.210 nan 0.000 0.448 115 L N 3.987 125.184 121.223 -0.043 0.000 2.416 115 L HA 0.139 4.476 4.340 -0.004 0.000 0.243 115 L C 0.683 177.517 176.870 -0.060 0.000 1.373 115 L CA -0.254 54.553 54.840 -0.055 0.000 1.227 115 L CB 0.224 42.231 42.059 -0.088 0.000 1.428 115 L HN 0.377 nan 8.230 nan 0.000 0.425 116 V N -3.857 115.920 119.914 -0.229 0.000 3.159 116 V HA 0.380 4.497 4.120 -0.004 0.000 0.333 116 V C 0.187 175.911 176.094 -0.617 0.000 1.424 116 V CA -0.307 61.710 62.300 -0.473 0.000 1.125 116 V CB -0.668 30.870 31.823 -0.475 0.000 1.075 116 V HN 0.121 nan 8.190 nan 0.000 0.482 117 F N 1.133 121.020 119.950 -0.106 0.000 2.613 117 F HA 0.868 5.392 4.527 -0.005 0.000 0.342 117 F C 0.138 175.798 175.800 -0.233 0.000 1.066 117 F CA -1.146 56.756 58.000 -0.163 0.000 1.002 117 F CB 1.963 40.829 39.000 -0.223 0.000 1.319 117 F HN 0.014 nan 8.300 nan 0.000 0.495 118 K N 1.078 121.430 120.400 -0.081 0.000 2.575 118 K HA 0.351 4.669 4.320 -0.004 0.000 0.271 118 K C -1.986 174.529 176.600 -0.141 0.000 1.013 118 K CA -0.357 55.853 56.287 -0.128 0.000 0.939 118 K CB 0.466 32.923 32.500 -0.072 0.000 1.328 118 K HN 0.328 nan 8.250 nan 0.000 0.450 119 F N 2.265 122.210 119.950 -0.008 0.000 2.450 119 F HA 0.265 4.789 4.527 -0.005 0.000 0.339 119 F C 0.625 176.484 175.800 0.098 0.000 1.146 119 F CA 0.356 58.352 58.000 -0.006 0.000 1.267 119 F CB 0.977 39.830 39.000 -0.245 0.000 1.178 119 F HN 0.541 nan 8.300 nan 0.000 0.585 120 E N 2.683 123.158 120.200 0.459 0.000 2.317 120 E HA 0.200 4.548 4.350 -0.004 0.000 0.270 120 E C -1.027 175.798 176.600 0.375 0.000 0.899 120 E CA -0.793 55.822 56.400 0.359 0.000 0.814 120 E CB 0.904 30.735 29.700 0.217 0.000 1.296 120 E HN 0.532 nan 8.360 nan 0.000 0.404 121 K N 2.018 122.590 120.400 0.287 0.000 2.494 121 K HA 0.099 4.416 4.320 -0.004 0.000 0.273 121 K C -0.283 176.263 176.600 -0.090 0.000 0.970 121 K CA -0.049 56.128 56.287 -0.183 0.000 0.963 121 K CB 0.680 33.036 32.500 -0.240 0.000 0.913 121 K HN 0.323 nan 8.250 nan 0.000 0.502 122 V N 1.638 121.443 119.914 -0.181 0.000 2.973 122 V HA 0.038 4.155 4.120 -0.004 0.000 0.314 122 V C 1.364 177.411 176.094 -0.079 0.000 1.066 122 V CA -0.278 61.964 62.300 -0.095 0.000 1.021 122 V CB 1.565 33.323 31.823 -0.108 0.000 1.076 122 V HN 0.985 nan 8.190 nan 0.000 0.462 123 S N 0.318 115.985 115.700 -0.054 0.000 2.368 123 S HA -0.131 4.336 4.470 -0.004 0.000 0.224 123 S C 1.043 175.685 174.600 0.069 0.000 1.029 123 S CA 0.901 59.088 58.200 -0.021 0.000 0.988 123 S CB -0.493 62.673 63.200 -0.058 0.000 0.838 123 S HN 0.813 nan 8.310 nan 0.000 0.462 124 H N 2.172 121.228 119.070 -0.023 0.000 3.392 124 H HA 0.121 4.674 4.556 -0.004 0.000 0.253 124 H C 1.543 176.839 175.328 -0.052 0.000 1.682 124 H CA -0.036 56.010 56.048 -0.003 0.000 1.535 124 H CB 0.071 29.880 29.762 0.078 0.000 1.823 124 H HN 0.540 nan 8.280 nan 0.000 0.576 125 S N 1.289 117.010 115.700 0.036 0.000 2.448 125 S HA -0.278 4.190 4.470 -0.004 0.000 0.247 125 S C 1.754 176.289 174.600 -0.108 0.000 1.033 125 S CA 0.934 59.094 58.200 -0.066 0.000 1.003 125 S CB -0.101 63.067 63.200 -0.053 0.000 0.786 125 S HN 0.609 nan 8.310 nan 0.000 0.495 126 N N 1.500 120.166 118.700 -0.057 0.000 2.735 126 N HA 0.137 4.875 4.740 -0.004 0.000 0.200 126 N C -0.066 175.407 175.510 -0.062 0.000 1.383 126 N CA 0.510 53.529 53.050 -0.053 0.000 0.939 126 N CB -0.542 37.936 38.487 -0.015 0.000 1.074 126 N HN 0.727 nan 8.380 nan 0.000 0.449 127 I N -0.750 119.725 120.570 -0.158 0.000 2.494 127 I HA -0.091 4.076 4.170 -0.004 0.000 0.305 127 I C -1.246 174.706 176.117 -0.275 0.000 1.954 127 I CA -0.602 60.588 61.300 -0.183 0.000 1.006 127 I CB 0.399 38.407 38.000 0.012 0.000 1.650 127 I HN 0.009 nan 8.210 nan 0.000 0.559 128 H N 5.495 124.508 119.070 -0.094 0.000 3.248 128 H HA 0.360 4.914 4.556 -0.004 0.000 0.258 128 H C -0.496 174.684 175.328 -0.247 0.000 0.923 128 H CA 0.379 56.321 56.048 -0.178 0.000 1.416 128 H CB 0.057 29.798 29.762 -0.036 0.000 1.523 128 H HN 0.255 nan 8.280 nan 0.000 0.528 129 V N 4.361 124.022 119.914 -0.422 0.000 2.925 129 V HA 0.412 4.530 4.120 -0.004 0.000 0.311 129 V C -0.863 174.899 176.094 -0.554 0.000 1.104 129 V CA -1.000 61.077 62.300 -0.371 0.000 0.954 129 V CB 1.558 33.082 31.823 -0.500 0.000 1.022 129 V HN 0.578 nan 8.190 nan 0.000 0.427 130 Y N 0.846 121.138 120.300 -0.014 0.000 2.553 130 Y HA 0.593 5.141 4.550 -0.003 0.000 0.347 130 Y C 0.044 176.039 175.900 0.159 0.000 1.019 130 Y CA -1.083 57.068 58.100 0.085 0.000 1.032 130 Y CB 1.952 40.487 38.460 0.124 0.000 1.284 130 Y HN 0.422 nan 8.280 nan 0.000 0.466 131 K N 1.577 122.199 120.400 0.370 0.000 2.098 131 K HA 0.555 4.873 4.320 -0.004 0.000 0.258 131 K C -1.467 175.361 176.600 0.379 0.000 0.973 131 K CA -1.038 55.465 56.287 0.360 0.000 0.898 131 K CB 1.724 34.489 32.500 0.443 0.000 1.057 131 K HN 0.427 nan 8.250 nan 0.000 0.447 132 L N 3.832 125.248 121.223 0.323 0.000 2.265 132 L HA 0.356 4.693 4.340 -0.004 0.000 0.289 132 L C -1.133 175.820 176.870 0.138 0.000 1.033 132 L CA -0.255 54.685 54.840 0.167 0.000 0.814 132 L CB 0.615 42.742 42.059 0.115 0.000 1.203 132 L HN 0.505 nan 8.230 nan 0.000 0.423 133 L N 4.822 126.032 121.223 -0.021 0.000 2.379 133 L HA 0.364 4.701 4.340 -0.004 0.000 0.269 133 L C -1.089 175.814 176.870 0.055 0.000 1.084 133 L CA -0.694 54.048 54.840 -0.163 0.000 0.802 133 L CB 1.284 43.171 42.059 -0.285 0.000 1.175 133 L HN 0.594 nan 8.230 nan 0.000 0.448 134 Y N 1.973 122.206 120.300 -0.112 0.000 2.328 134 Y HA 0.434 4.981 4.550 -0.004 0.000 0.337 134 Y C -0.867 174.904 175.900 -0.215 0.000 0.966 134 Y CA -1.545 56.471 58.100 -0.140 0.000 1.136 134 Y CB 1.214 39.632 38.460 -0.071 0.000 1.170 134 Y HN 0.479 nan 8.280 nan 0.000 0.470 135 c N 7.348 125.405 118.600 -0.905 0.000 2.335 135 c HA 0.394 4.961 4.570 -0.004 0.000 0.318 135 c C -0.587 172.824 174.090 -1.132 0.000 1.150 135 c CA -0.971 54.848 56.329 -0.849 0.000 1.466 135 c CB -0.393 41.812 42.510 -0.509 0.000 2.024 135 c HN 0.824 nan 8.230 nan 0.000 0.429 136 Q N 2.700 121.834 119.800 -1.110 0.000 2.261 136 Q HA 0.415 4.752 4.340 -0.004 0.000 0.252 136 Q C -0.242 175.425 176.000 -0.554 0.000 0.915 136 Q CA -0.204 55.130 55.803 -0.782 0.000 0.915 136 Q CB 1.099 29.596 28.738 -0.402 0.000 1.204 136 Q HN 0.709 nan 8.270 nan 0.000 0.421 137 H N 1.556 120.510 119.070 -0.194 0.000 2.745 137 H HA 0.031 4.585 4.556 -0.003 0.000 0.373 137 H C -0.236 175.032 175.328 -0.099 0.000 1.226 137 H CA 0.079 56.045 56.048 -0.136 0.000 1.435 137 H CB 1.060 30.756 29.762 -0.111 0.000 1.461 137 H HN 0.879 nan 8.280 nan 0.000 0.616 138 D N -0.413 120.014 120.400 0.045 0.000 3.106 138 D HA -0.041 4.596 4.640 -0.004 0.000 0.216 138 D C -0.090 176.215 176.300 0.008 0.000 1.540 138 D CA 0.294 54.297 54.000 0.005 0.000 1.389 138 D CB 1.042 41.830 40.800 -0.020 0.000 1.080 138 D HN 0.805 nan 8.370 nan 0.000 0.270 139 E N 0.918 121.118 120.200 0.001 0.000 3.844 139 E HA 0.189 4.536 4.350 -0.004 0.000 0.260 139 E C -0.927 175.665 176.600 -0.013 0.000 1.163 139 E CA -0.272 56.123 56.400 -0.009 0.000 1.261 139 E CB 0.638 30.332 29.700 -0.010 0.000 1.261 139 E HN -0.040 nan 8.360 nan 0.000 0.399 140 E N 0.503 120.694 120.200 -0.015 0.000 2.442 140 E HA -0.190 4.157 4.350 -0.004 0.000 0.256 140 E C -0.940 175.653 176.600 -0.011 0.000 1.095 140 E CA 1.615 58.003 56.400 -0.021 0.000 0.747 140 E CB -1.583 28.101 29.700 -0.027 0.000 1.310 140 E HN 0.772 nan 8.360 nan 0.000 0.396 141 D N -0.945 119.454 120.400 -0.002 0.000 2.686 141 D HA 0.105 4.742 4.640 -0.004 0.000 0.229 141 D C -1.258 175.034 176.300 -0.014 0.000 1.391 141 D CA -0.244 53.751 54.000 -0.008 0.000 0.948 141 D CB 0.642 41.432 40.800 -0.015 0.000 1.513 141 D HN 0.041 nan 8.370 nan 0.000 0.522 142 V N 3.058 122.972 119.914 0.000 0.000 2.555 142 V HA 0.415 4.532 4.120 -0.004 0.000 0.286 142 V C -0.449 175.572 176.094 -0.122 0.000 1.044 142 V CA 0.387 62.649 62.300 -0.063 0.000 1.026 142 V CB 0.656 32.457 31.823 -0.036 0.000 0.981 142 V HN 0.318 nan 8.190 nan 0.000 0.480 143 K N 5.878 126.179 120.400 -0.165 0.000 2.274 143 K HA 0.447 4.765 4.320 -0.004 0.000 0.262 143 K C -0.654 175.820 176.600 -0.210 0.000 0.961 143 K CA -0.533 55.665 56.287 -0.148 0.000 0.833 143 K CB 1.430 33.868 32.500 -0.103 0.000 1.102 143 K HN 0.678 nan 8.250 nan 0.000 0.436 144 c N 3.337 121.824 118.600 -0.188 0.000 2.865 144 c HA 0.092 4.660 4.570 -0.004 0.000 0.545 144 c C 0.259 174.242 174.090 -0.179 0.000 1.154 144 c CA -0.773 55.422 56.329 -0.224 0.000 1.375 144 c CB -2.014 40.374 42.510 -0.203 0.000 1.627 144 c HN 0.767 nan 8.230 nan 0.000 0.623 145 D N 0.313 120.629 120.400 -0.139 0.000 2.895 145 D HA 0.162 4.800 4.640 -0.004 0.000 0.258 145 D C 0.166 176.461 176.300 -0.009 0.000 1.311 145 D CA 0.103 54.065 54.000 -0.064 0.000 0.843 145 D CB 0.053 40.833 40.800 -0.034 0.000 1.055 145 D HN 0.570 nan 8.370 nan 0.000 0.486 146 Q N -0.561 119.218 119.800 -0.036 0.000 2.522 146 Q HA 0.362 4.699 4.340 -0.004 0.000 0.285 146 Q C -1.488 174.545 176.000 0.056 0.000 0.982 146 Q CA -0.810 55.057 55.803 0.107 0.000 0.805 146 Q CB 1.765 30.620 28.738 0.194 0.000 1.457 146 Q HN 0.140 nan 8.270 nan 0.000 0.394 147 Y N -0.055 120.320 120.300 0.126 0.000 2.621 147 Y HA 0.602 5.150 4.550 -0.004 0.000 0.334 147 Y C -0.340 175.645 175.900 0.141 0.000 1.074 147 Y CA -0.836 57.344 58.100 0.132 0.000 1.149 147 Y CB 1.311 39.827 38.460 0.093 0.000 1.302 147 Y HN 0.455 nan 8.280 nan 0.000 0.501 148 I N 1.166 121.936 120.570 0.334 0.000 2.377 148 I HA 0.624 4.792 4.170 -0.004 0.000 0.293 148 I C 0.417 176.647 176.117 0.188 0.000 0.987 148 I CA 0.275 61.713 61.300 0.230 0.000 1.185 148 I CB 1.285 39.439 38.000 0.257 0.000 1.341 148 I HN 0.695 nan 8.210 nan 0.000 0.455 149 G N 5.781 114.658 108.800 0.128 0.000 3.140 149 G HA2 0.772 4.730 3.960 -0.004 0.000 0.271 149 G HA3 0.772 4.730 3.960 -0.004 0.000 0.271 149 G C -0.901 174.051 174.900 0.086 0.000 1.370 149 G CA -0.755 44.405 45.100 0.100 0.000 1.014 149 G HN 0.612 nan 8.290 nan 0.000 0.541 150 I N -1.849 118.773 120.570 0.087 0.000 2.377 150 I HA 0.618 4.785 4.170 -0.004 0.000 0.293 150 I C -0.886 175.306 176.117 0.126 0.000 0.987 150 I CA -1.005 60.348 61.300 0.088 0.000 1.185 150 I CB 1.958 40.003 38.000 0.075 0.000 1.341 150 I HN 0.488 nan 8.210 nan 0.000 0.455 151 H N 5.778 124.856 119.070 0.012 0.000 2.866 151 H HA 0.454 5.007 4.556 -0.004 0.000 0.287 151 H C -0.897 174.432 175.328 0.003 0.000 1.106 151 H CA -0.653 55.400 56.048 0.008 0.000 1.396 151 H CB 0.787 30.550 29.762 0.001 0.000 1.469 151 H HN 0.561 nan 8.280 nan 0.000 0.500 152 R N 3.597 123.907 120.500 -0.317 0.000 2.370 152 R HA 0.118 4.455 4.340 -0.004 0.000 0.309 152 R C -0.016 175.992 176.300 -0.486 0.000 1.059 152 R CA -0.206 55.721 56.100 -0.287 0.000 0.981 152 R CB 0.408 30.618 30.300 -0.150 0.000 0.972 152 R HN 0.741 nan 8.270 nan 0.000 0.437 153 D N 2.027 122.225 120.400 -0.335 0.000 2.539 153 D HA 0.025 4.662 4.640 -0.004 0.000 0.280 153 D C 0.842 177.072 176.300 -0.116 0.000 1.208 153 D CA -0.770 53.081 54.000 -0.248 0.000 1.088 153 D CB 0.457 41.191 40.800 -0.110 0.000 1.149 153 D HN 0.328 nan 8.370 nan 0.000 0.596 154 R N -0.660 119.807 120.500 -0.055 0.000 2.200 154 R HA -0.080 4.258 4.340 -0.004 0.000 0.234 154 R C 0.813 177.095 176.300 -0.031 0.000 1.127 154 R CA 1.424 57.506 56.100 -0.030 0.000 0.989 154 R CB -0.241 30.055 30.300 -0.007 0.000 0.869 154 R HN 0.487 nan 8.270 nan 0.000 0.459 155 N N -1.778 116.901 118.700 -0.035 0.000 2.184 155 N HA 0.129 4.867 4.740 -0.004 0.000 0.206 155 N C 0.348 175.836 175.510 -0.037 0.000 1.151 155 N CA 0.294 53.326 53.050 -0.030 0.000 0.878 155 N CB 1.436 39.910 38.487 -0.023 0.000 1.014 155 N HN 0.362 nan 8.380 nan 0.000 0.512 156 G N 1.254 110.022 108.800 -0.053 0.000 2.213 156 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.236 156 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.236 156 G C -0.216 174.650 174.900 -0.057 0.000 0.991 156 G CA -0.550 44.517 45.100 -0.055 0.000 0.629 156 G HN 0.275 nan 8.290 nan 0.000 0.517 157 N N 1.119 119.788 118.700 -0.053 0.000 2.374 157 N HA 0.212 4.949 4.740 -0.004 0.000 0.269 157 N C 0.477 175.955 175.510 -0.055 0.000 1.310 157 N CA 0.414 53.437 53.050 -0.045 0.000 0.877 157 N CB 0.402 38.868 38.487 -0.035 0.000 1.096 157 N HN 0.301 nan 8.380 nan 0.000 0.484 158 R N 2.006 122.483 120.500 -0.038 0.000 3.710 158 R HA 0.043 4.380 4.340 -0.004 0.000 0.201 158 R C 0.323 176.614 176.300 -0.016 0.000 1.641 158 R CA -0.308 55.775 56.100 -0.029 0.000 1.390 158 R CB -0.267 30.029 30.300 -0.008 0.000 1.341 158 R HN 0.488 nan 8.270 nan 0.000 0.728 159 R N 0.577 121.072 120.500 -0.008 0.000 2.490 159 R HA 0.177 4.515 4.340 -0.004 0.000 0.280 159 R C -0.703 175.608 176.300 0.018 0.000 1.077 159 R CA -0.691 55.410 56.100 0.001 0.000 1.065 159 R CB 0.472 30.787 30.300 0.026 0.000 1.003 159 R HN 0.050 nan 8.270 nan 0.000 0.470 160 L N 3.889 125.094 121.223 -0.030 0.000 2.319 160 L HA 0.237 4.575 4.340 -0.004 0.000 0.280 160 L C 0.155 177.026 176.870 0.001 0.000 1.099 160 L CA 0.111 54.940 54.840 -0.018 0.000 0.828 160 L CB 1.357 43.361 42.059 -0.091 0.000 1.150 160 L HN 0.680 nan 8.230 nan 0.000 0.442 161 V N 1.339 121.271 119.914 0.030 0.000 3.167 161 V HA 0.657 4.774 4.120 -0.004 0.000 0.310 161 V C -0.475 175.620 176.094 0.003 0.000 1.207 161 V CA -1.024 61.275 62.300 -0.000 0.000 1.059 161 V CB 2.066 33.885 31.823 -0.007 0.000 1.079 161 V HN 0.194 nan 8.190 nan 0.000 0.446 162 V N 2.564 122.445 119.914 -0.055 0.000 2.432 162 V HA 0.600 4.718 4.120 -0.004 0.000 0.271 162 V C 0.755 176.861 176.094 0.020 0.000 1.046 162 V CA 0.879 63.158 62.300 -0.036 0.000 0.945 162 V CB 0.523 32.251 31.823 -0.157 0.000 0.992 162 V HN 1.319 nan 8.190 nan 0.000 0.471 163 T N 1.433 116.036 114.554 0.083 0.000 2.773 163 T HA 0.670 5.018 4.350 -0.004 0.000 0.278 163 T C 0.110 174.884 174.700 0.123 0.000 1.011 163 T CA -0.470 61.676 62.100 0.077 0.000 1.014 163 T CB 2.582 71.490 68.868 0.067 0.000 1.293 163 T HN 0.444 nan 8.240 nan 0.000 0.554 164 E N -1.432 118.820 120.200 0.087 0.000 2.702 164 E HA 0.233 4.580 4.350 -0.004 0.000 0.225 164 E C 0.408 177.025 176.600 0.028 0.000 0.942 164 E CA -0.009 56.452 56.400 0.102 0.000 1.210 164 E CB 0.637 30.390 29.700 0.089 0.000 1.143 164 E HN 0.575 nan 8.360 nan 0.000 0.544 165 E N -0.333 119.867 120.200 0.001 0.000 2.794 165 E HA 0.181 4.528 4.350 -0.004 0.000 0.203 165 E C -0.473 176.107 176.600 -0.033 0.000 0.953 165 E CA 0.051 56.432 56.400 -0.032 0.000 1.284 165 E CB 0.480 30.174 29.700 -0.010 0.000 1.077 165 E HN 0.040 nan 8.360 nan 0.000 0.508 166 N N 1.478 120.167 118.700 -0.020 0.000 2.622 166 N HA 0.122 4.860 4.740 -0.004 0.000 0.304 166 N C -2.761 172.749 175.510 -0.001 0.000 1.844 166 N CA -1.366 51.684 53.050 -0.000 0.000 0.886 166 N CB 0.733 39.242 38.487 0.037 0.000 1.366 166 N HN -0.119 nan 8.380 nan 0.000 0.491 167 P HA 0.111 nan 4.420 nan 0.000 0.271 167 P C -0.299 176.997 177.300 -0.006 0.000 1.216 167 P CA -0.323 62.751 63.100 -0.042 0.000 0.776 167 P CB 1.012 32.521 31.700 -0.319 0.000 0.881 168 L N 0.172 121.431 121.223 0.060 0.000 2.387 168 L HA 0.666 5.003 4.340 -0.004 0.000 0.266 168 L C 0.107 177.015 176.870 0.063 0.000 1.059 168 L CA -0.420 54.441 54.840 0.036 0.000 0.801 168 L CB 0.377 42.471 42.059 0.059 0.000 1.223 168 L HN 0.304 nan 8.230 nan 0.000 0.456 169 E N 1.139 121.353 120.200 0.025 0.000 2.288 169 E HA 0.783 5.130 4.350 -0.004 0.000 0.268 169 E C -1.417 175.228 176.600 0.075 0.000 0.885 169 E CA -0.696 55.745 56.400 0.068 0.000 0.767 169 E CB 2.542 32.268 29.700 0.044 0.000 1.220 169 E HN 0.521 nan 8.360 nan 0.000 0.427 170 L N 1.049 122.352 121.223 0.132 0.000 2.393 170 L HA 0.664 5.001 4.340 -0.004 0.000 0.260 170 L C -1.035 175.910 176.870 0.125 0.000 1.002 170 L CA -1.184 53.731 54.840 0.124 0.000 0.818 170 L CB 2.094 44.268 42.059 0.192 0.000 1.369 170 L HN 0.245 nan 8.230 nan 0.000 0.412 171 V N 2.593 122.559 119.914 0.086 0.000 2.588 171 V HA 0.472 4.589 4.120 -0.004 0.000 0.304 171 V C -0.284 175.869 176.094 0.097 0.000 1.042 171 V CA -0.491 61.874 62.300 0.110 0.000 0.877 171 V CB 2.176 34.072 31.823 0.122 0.000 0.996 171 V HN 0.471 nan 8.190 nan 0.000 0.425 172 L N 5.279 126.540 121.223 0.063 0.000 2.289 172 L HA 0.609 4.947 4.340 -0.004 0.000 0.285 172 L C -0.740 176.254 176.870 0.207 0.000 1.049 172 L CA -0.548 54.322 54.840 0.051 0.000 0.804 172 L CB 1.439 43.351 42.059 -0.246 0.000 1.195 172 L HN 0.434 nan 8.230 nan 0.000 0.428 173 L N 3.993 125.406 121.223 0.317 0.000 2.372 173 L HA 0.392 4.729 4.340 -0.004 0.000 0.273 173 L C -0.204 176.781 176.870 0.190 0.000 0.989 173 L CA -0.807 54.217 54.840 0.307 0.000 0.841 173 L CB 1.270 43.538 42.059 0.350 0.000 1.225 173 L HN 0.382 nan 8.230 nan 0.000 0.414 174 K N 4.121 124.547 120.400 0.044 0.000 2.440 174 K HA 0.330 4.647 4.320 -0.004 0.000 0.275 174 K C 0.035 176.438 176.600 -0.328 0.000 1.082 174 K CA 1.054 57.084 56.287 -0.428 0.000 1.135 174 K CB 0.123 32.461 32.500 -0.269 0.000 0.864 174 K HN 0.742 nan 8.250 nan 0.000 0.479 175 A N 0.000 122.466 122.820 -0.589 0.000 2.254 175 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 175 A CA 0.000 51.688 52.037 -0.582 0.000 0.836 175 A CB 0.000 18.513 19.000 -0.811 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486