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 3n2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNTIETILNH RSIRSFTDQL LTAEEIDTLV KSAQAASTSS YVQAYSIIGV DATA SEQUENCE SDPEKKRELS VLAGNQPYVE KNGHFFVFCA DLYRHQQLAE EKGEHISELL DATA SEQUENCE ENTEXFXVSL IDAALAAQNX SIAAESXGLG ICYIGGIRNE LDKVTEVLQT DATA SEQUENCE PDHVLPLFGL AVGHPANLSG KKPRLPKQAV YHENTYNVNT DDFRHTXNTY DATA SEQUENCE DKTISDYYRE RTNGKREETW SDQILNFXKQ KPRTYLNDYV KEKGFNKN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.506 175.510 -0.007 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 3 N N -0.349 118.349 118.700 -0.003 0.000 2.149 3 N HA -0.112 4.629 4.740 0.001 0.000 0.188 3 N C 1.216 176.726 175.510 0.001 0.000 1.019 3 N CA 2.592 55.643 53.050 0.000 0.000 0.857 3 N CB 0.057 38.546 38.487 0.003 0.000 0.997 3 N HN 0.527 nan 8.380 nan 0.000 0.426 4 T N 0.327 114.880 114.554 -0.002 0.000 2.701 4 T HA -0.055 4.295 4.350 0.001 0.000 0.263 4 T C 1.852 176.549 174.700 -0.005 0.000 1.040 4 T CA 1.020 63.118 62.100 -0.003 0.000 1.147 4 T CB -0.226 68.638 68.868 -0.006 0.000 0.865 4 T HN 0.205 nan 8.240 nan 0.000 0.426 5 I N 0.924 121.488 120.570 -0.010 0.000 2.286 5 I HA -0.150 4.021 4.170 0.001 0.000 0.248 5 I C 2.624 178.735 176.117 -0.010 0.000 1.115 5 I CA 1.308 62.599 61.300 -0.015 0.000 1.392 5 I CB -0.391 37.595 38.000 -0.022 0.000 1.065 5 I HN 0.324 nan 8.210 nan 0.000 0.418 6 E N 0.279 120.475 120.200 -0.006 0.000 2.077 6 E HA -0.191 4.160 4.350 0.001 0.000 0.193 6 E C 2.166 178.770 176.600 0.007 0.000 0.989 6 E CA 1.870 58.269 56.400 -0.002 0.000 0.800 6 E CB -0.138 29.562 29.700 -0.001 0.000 0.746 6 E HN 0.454 nan 8.360 nan 0.000 0.452 7 T N 1.345 115.905 114.554 0.011 0.000 2.708 7 T HA -0.141 4.210 4.350 0.001 0.000 0.266 7 T C 1.984 176.705 174.700 0.035 0.000 1.037 7 T CA 0.966 63.080 62.100 0.023 0.000 1.146 7 T CB -0.219 68.662 68.868 0.022 0.000 0.865 7 T HN 0.099 nan 8.240 nan 0.000 0.435 8 I N 0.804 121.385 120.570 0.019 0.000 2.127 8 I HA -0.166 4.005 4.170 0.001 0.000 0.241 8 I C 2.174 178.311 176.117 0.033 0.000 1.075 8 I CA 1.393 62.703 61.300 0.017 0.000 1.334 8 I CB -0.383 37.610 38.000 -0.012 0.000 1.040 8 I HN 0.196 nan 8.210 nan 0.000 0.405 9 L N 0.200 121.431 121.223 0.014 0.000 2.291 9 L HA -0.146 4.195 4.340 0.001 0.000 0.214 9 L C 1.921 178.806 176.870 0.024 0.000 1.120 9 L CA 0.843 55.689 54.840 0.010 0.000 0.799 9 L CB -0.653 41.399 42.059 -0.012 0.000 0.925 9 L HN 0.308 nan 8.230 nan 0.000 0.446 10 N N -0.793 117.926 118.700 0.031 0.000 2.467 10 N HA -0.146 4.595 4.740 0.001 0.000 0.184 10 N C 0.914 176.437 175.510 0.021 0.000 1.106 10 N CA 0.008 53.069 53.050 0.020 0.000 0.892 10 N CB -0.055 38.441 38.487 0.016 0.000 0.969 10 N HN 0.255 nan 8.380 nan 0.000 0.454 11 H N 1.430 120.495 119.070 -0.007 0.000 3.064 11 H HA -0.012 4.544 4.556 0.001 0.000 0.329 11 H C -0.205 175.122 175.328 -0.001 0.000 1.020 11 H CA 0.526 56.575 56.048 0.001 0.000 1.402 11 H CB 0.416 30.179 29.762 0.002 0.000 1.379 11 H HN 0.213 nan 8.280 nan 0.000 0.594 12 R N 3.025 122.935 120.500 -0.984 0.000 2.643 12 R HA 0.231 4.571 4.340 0.001 0.000 0.269 12 R C -1.487 174.410 176.300 -0.672 0.000 1.037 12 R CA -0.852 54.767 56.100 -0.801 0.000 0.894 12 R CB 0.570 30.691 30.300 -0.298 0.000 1.238 12 R HN 0.483 nan 8.270 nan 0.000 0.459 13 S N 2.647 118.145 115.700 -0.338 0.000 2.533 13 S HA 0.311 4.781 4.470 0.001 0.000 0.282 13 S C 0.331 174.846 174.600 -0.143 0.000 1.304 13 S CA -0.324 57.839 58.200 -0.062 0.000 1.063 13 S CB 0.156 63.376 63.200 0.034 0.000 0.881 13 S HN 0.361 nan 8.310 nan 0.000 0.493 14 I N 3.749 124.238 120.570 -0.136 0.000 2.339 14 I HA 0.343 4.514 4.170 0.001 0.000 0.290 14 I C 0.947 176.709 176.117 -0.592 0.000 0.994 14 I CA -0.100 60.993 61.300 -0.345 0.000 1.191 14 I CB 1.364 39.172 38.000 -0.321 0.000 1.343 14 I HN 0.701 nan 8.210 nan 0.000 0.458 15 R N 2.645 122.749 120.500 -0.659 0.000 2.543 15 R HA 0.201 4.541 4.340 0.001 0.000 0.323 15 R C 0.117 176.077 176.300 -0.567 0.000 1.002 15 R CA -0.022 55.559 56.100 -0.864 0.000 1.106 15 R CB 0.834 30.470 30.300 -1.107 0.000 1.280 15 R HN 0.504 nan 8.270 nan 0.000 0.549 16 S N 0.655 115.981 115.700 -0.624 0.000 2.779 16 S HA 0.549 5.019 4.470 0.001 0.000 0.293 16 S C -1.284 173.087 174.600 -0.381 0.000 1.150 16 S CA -0.625 57.383 58.200 -0.320 0.000 1.057 16 S CB 0.365 63.459 63.200 -0.176 0.000 1.021 16 S HN 0.069 nan 8.310 nan 0.000 0.485 17 F N 1.820 121.817 119.950 0.080 0.000 2.579 17 F HA 0.563 5.091 4.527 0.001 0.000 0.324 17 F C 1.173 177.029 175.800 0.094 0.000 1.058 17 F CA -0.689 57.369 58.000 0.097 0.000 0.944 17 F CB 1.701 40.773 39.000 0.120 0.000 1.245 17 F HN 0.527 nan 8.300 nan 0.000 0.477 18 T N -2.753 111.997 114.554 0.327 0.000 2.754 18 T HA 0.162 4.513 4.350 0.001 0.000 0.286 18 T C 0.598 175.409 174.700 0.185 0.000 0.997 18 T CA -0.406 61.813 62.100 0.198 0.000 0.982 18 T CB 0.754 69.713 68.868 0.152 0.000 1.027 18 T HN 0.627 nan 8.240 nan 0.000 0.529 19 D N -1.296 119.173 120.400 0.115 0.000 2.349 19 D HA -0.041 4.599 4.640 0.001 0.000 0.224 19 D C 0.703 177.051 176.300 0.079 0.000 1.029 19 D CA 0.053 54.107 54.000 0.089 0.000 0.879 19 D CB -0.496 40.339 40.800 0.059 0.000 0.906 19 D HN 0.722 nan 8.370 nan 0.000 0.528 20 Q N 0.913 120.766 119.800 0.088 0.000 2.262 20 Q HA 0.165 4.506 4.340 0.001 0.000 0.272 20 Q C -0.206 175.885 176.000 0.153 0.000 1.076 20 Q CA -0.264 55.579 55.803 0.066 0.000 0.905 20 Q CB 0.419 29.105 28.738 -0.087 0.000 1.182 20 Q HN 0.283 nan 8.270 nan 0.000 0.390 21 L N 3.987 125.268 121.223 0.096 0.000 2.452 21 L HA 0.189 4.530 4.340 0.001 0.000 0.267 21 L C 0.352 177.286 176.870 0.108 0.000 1.188 21 L CA -0.490 54.402 54.840 0.087 0.000 0.821 21 L CB 0.297 42.385 42.059 0.049 0.000 1.102 21 L HN 0.534 nan 8.230 nan 0.000 0.470 22 L N 1.216 122.477 121.223 0.064 0.000 2.461 22 L HA 0.148 4.488 4.340 0.001 0.000 0.272 22 L C 0.875 177.745 176.870 0.001 0.000 1.197 22 L CA -0.284 54.580 54.840 0.041 0.000 0.836 22 L CB 0.777 42.834 42.059 -0.004 0.000 1.105 22 L HN 0.735 nan 8.230 nan 0.000 0.477 23 T N -0.778 113.790 114.554 0.024 0.000 2.788 23 T HA 0.306 4.657 4.350 0.001 0.000 0.287 23 T C 1.140 175.821 174.700 -0.031 0.000 1.007 23 T CA -0.170 61.932 62.100 0.003 0.000 1.005 23 T CB 1.473 70.356 68.868 0.026 0.000 1.012 23 T HN 0.650 nan 8.240 nan 0.000 0.530 24 A N -0.070 122.730 122.820 -0.033 0.000 1.972 24 A HA -0.058 4.263 4.320 0.001 0.000 0.219 24 A C 2.297 179.872 177.584 -0.014 0.000 1.169 24 A CA 1.726 53.740 52.037 -0.039 0.000 0.635 24 A CB -1.047 17.937 19.000 -0.027 0.000 0.810 24 A HN 1.032 nan 8.150 nan 0.000 0.446 25 E N -0.070 120.131 120.200 0.001 0.000 2.072 25 E HA -0.219 4.132 4.350 0.001 0.000 0.191 25 E C 1.879 178.491 176.600 0.020 0.000 0.985 25 E CA 1.332 57.739 56.400 0.012 0.000 0.801 25 E CB -0.134 29.576 29.700 0.016 0.000 0.750 25 E HN 0.751 nan 8.360 nan 0.000 0.452 26 E N 0.359 120.573 120.200 0.023 0.000 2.051 26 E HA -0.181 4.169 4.350 0.001 0.000 0.192 26 E C 2.231 178.861 176.600 0.051 0.000 0.991 26 E CA 1.261 57.682 56.400 0.034 0.000 0.799 26 E CB -0.085 29.638 29.700 0.037 0.000 0.748 26 E HN 0.352 nan 8.360 nan 0.000 0.449 27 I N 1.128 121.725 120.570 0.045 0.000 2.179 27 I HA -0.278 3.892 4.170 0.001 0.000 0.242 27 I C 2.285 178.460 176.117 0.096 0.000 1.088 27 I CA 1.407 62.770 61.300 0.105 0.000 1.357 27 I CB -0.224 37.743 38.000 -0.055 0.000 1.051 27 I HN 0.099 nan 8.210 nan 0.000 0.409 28 D N 0.373 120.800 120.400 0.046 0.000 2.104 28 D HA -0.195 4.446 4.640 0.001 0.000 0.194 28 D C 2.062 178.386 176.300 0.039 0.000 0.994 28 D CA 1.912 55.937 54.000 0.041 0.000 0.830 28 D CB 0.087 40.902 40.800 0.025 0.000 0.959 28 D HN 0.167 nan 8.370 nan 0.000 0.452 29 T N 0.025 114.599 114.554 0.032 0.000 2.746 29 T HA -0.103 4.248 4.350 0.001 0.000 0.267 29 T C 2.022 176.731 174.700 0.014 0.000 1.039 29 T CA 0.862 62.976 62.100 0.024 0.000 1.142 29 T CB -0.303 68.578 68.868 0.021 0.000 0.866 29 T HN 0.155 nan 8.240 nan 0.000 0.444 30 L N 0.628 121.856 121.223 0.008 0.000 2.017 30 L HA -0.102 4.238 4.340 0.001 0.000 0.208 30 L C 2.678 179.512 176.870 -0.061 0.000 1.073 30 L CA 1.012 55.822 54.840 -0.051 0.000 0.745 30 L CB -0.734 41.263 42.059 -0.102 0.000 0.894 30 L HN 0.154 nan 8.230 nan 0.000 0.432 31 V N -0.086 119.823 119.914 -0.008 0.000 2.295 31 V HA -0.290 3.831 4.120 0.001 0.000 0.246 31 V C 2.467 178.593 176.094 0.052 0.000 1.049 31 V CA 1.797 64.113 62.300 0.027 0.000 1.024 31 V CB -0.531 31.337 31.823 0.077 0.000 0.648 31 V HN 0.407 nan 8.190 nan 0.000 0.447 32 K N 0.074 120.502 120.400 0.047 0.000 2.063 32 K HA -0.154 4.167 4.320 0.001 0.000 0.208 32 K C 2.426 179.055 176.600 0.049 0.000 1.048 32 K CA 1.757 58.075 56.287 0.052 0.000 0.928 32 K CB -0.336 32.189 32.500 0.041 0.000 0.713 32 K HN 0.371 nan 8.250 nan 0.000 0.442 33 S N 0.842 116.560 115.700 0.029 0.000 2.356 33 S HA -0.167 4.304 4.470 0.001 0.000 0.223 33 S C 2.135 176.749 174.600 0.023 0.000 1.032 33 S CA 1.248 59.458 58.200 0.018 0.000 1.005 33 S CB -0.275 62.923 63.200 -0.003 0.000 0.867 33 S HN 0.452 nan 8.310 nan 0.000 0.449 34 A N 1.558 124.395 122.820 0.030 0.000 1.865 34 A HA -0.215 4.106 4.320 0.001 0.000 0.217 34 A C 2.088 179.719 177.584 0.078 0.000 1.191 34 A CA 1.615 53.681 52.037 0.048 0.000 0.623 34 A CB -0.777 18.294 19.000 0.118 0.000 0.826 34 A HN 0.559 nan 8.150 nan 0.000 0.444 35 Q N -0.847 119.043 119.800 0.151 0.000 2.226 35 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 35 Q C 2.202 178.307 176.000 0.174 0.000 0.975 35 Q CA 1.111 57.054 55.803 0.233 0.000 0.866 35 Q CB -0.377 28.478 28.738 0.195 0.000 0.915 35 Q HN 0.702 nan 8.270 nan 0.000 0.440 36 A N 1.057 123.940 122.820 0.105 0.000 2.172 36 A HA 0.157 4.478 4.320 0.001 0.000 0.216 36 A C 1.133 178.758 177.584 0.069 0.000 1.154 36 A CA 0.577 52.663 52.037 0.080 0.000 0.701 36 A CB -0.348 18.682 19.000 0.051 0.000 0.789 36 A HN 0.332 nan 8.150 nan 0.000 0.465 37 A N 0.091 122.947 122.820 0.059 0.000 2.466 37 A HA 0.458 4.779 4.320 0.001 0.000 0.238 37 A C 0.855 178.480 177.584 0.068 0.000 1.074 37 A CA -0.002 52.055 52.037 0.034 0.000 0.774 37 A CB -0.095 18.896 19.000 -0.014 0.000 1.015 37 A HN 0.388 nan 8.150 nan 0.000 0.498 38 S N -0.160 115.568 115.700 0.047 0.000 2.566 38 S HA 0.376 4.846 4.470 0.001 0.000 0.280 38 S C 0.460 175.119 174.600 0.098 0.000 1.343 38 S CA 0.698 58.934 58.200 0.060 0.000 1.036 38 S CB 0.483 63.703 63.200 0.032 0.000 0.866 38 S HN 1.042 nan 8.310 nan 0.000 0.526 39 T N 1.362 115.992 114.554 0.128 0.000 3.071 39 T HA 0.343 4.693 4.350 0.001 0.000 0.311 39 T C -0.644 174.144 174.700 0.146 0.000 1.042 39 T CA -0.703 61.503 62.100 0.177 0.000 1.028 39 T CB 0.681 69.715 68.868 0.278 0.000 1.068 39 T HN 0.420 nan 8.240 nan 0.000 0.451 40 S N 3.568 119.339 115.700 0.119 0.000 2.546 40 S HA 0.160 4.630 4.470 0.001 0.000 0.290 40 S C 1.118 175.783 174.600 0.109 0.000 1.262 40 S CA 0.396 58.650 58.200 0.090 0.000 1.083 40 S CB 0.121 63.363 63.200 0.070 0.000 0.859 40 S HN 1.061 nan 8.310 nan 0.000 0.495 41 S N 2.444 118.204 115.700 0.100 0.000 3.419 41 S HA -0.242 4.229 4.470 0.001 0.000 0.350 41 S C 0.375 175.109 174.600 0.223 0.000 1.128 41 S CA 1.009 59.281 58.200 0.119 0.000 0.999 41 S CB -1.576 61.674 63.200 0.084 0.000 0.923 41 S HN 0.980 nan 8.310 nan 0.000 0.522 42 Y N -2.575 117.758 120.300 0.055 0.000 4.753 42 Y HA -0.351 4.200 4.550 0.001 0.000 0.232 42 Y C 1.334 177.284 175.900 0.083 0.000 1.029 42 Y CA 1.369 59.508 58.100 0.064 0.000 1.996 42 Y CB -1.883 36.605 38.460 0.046 0.000 1.602 42 Y HN 0.704 nan 8.280 nan 0.000 0.621 43 V N -1.438 118.592 119.914 0.192 0.000 2.626 43 V HA -0.154 3.966 4.120 0.001 0.000 0.252 43 V C 1.471 177.687 176.094 0.203 0.000 1.067 43 V CA 1.927 64.321 62.300 0.156 0.000 1.081 43 V CB -0.578 31.270 31.823 0.042 0.000 0.686 43 V HN 0.554 nan 8.190 nan 0.000 0.468 44 Q N -0.008 119.897 119.800 0.176 0.000 2.439 44 Q HA -0.222 4.119 4.340 0.001 0.000 0.325 44 Q C 0.685 176.663 176.000 -0.036 0.000 1.372 44 Q CA 0.441 56.297 55.803 0.087 0.000 0.909 44 Q CB -1.861 26.827 28.738 -0.084 0.000 1.167 44 Q HN 1.034 nan 8.270 nan 0.000 0.418 45 A N 1.090 124.027 122.820 0.194 0.000 2.958 45 A HA 0.369 4.690 4.320 0.001 0.000 0.247 45 A C -0.309 177.448 177.584 0.289 0.000 1.679 45 A CA 0.206 52.369 52.037 0.210 0.000 1.345 45 A CB -0.733 18.322 19.000 0.091 0.000 1.013 45 A HN 0.506 nan 8.150 nan 0.000 0.641 46 Y N -3.891 116.518 120.300 0.183 0.000 2.670 46 Y HA 0.802 5.353 4.550 0.001 0.000 0.334 46 Y C -0.397 175.562 175.900 0.099 0.000 1.185 46 Y CA -1.352 56.831 58.100 0.139 0.000 1.053 46 Y CB 0.600 39.146 38.460 0.144 0.000 1.298 46 Y HN -0.080 nan 8.280 nan 0.000 0.459 47 S N 0.983 116.791 115.700 0.179 0.000 2.569 47 S HA 0.745 5.216 4.470 0.001 0.000 0.280 47 S C -1.395 173.201 174.600 -0.007 0.000 1.111 47 S CA -0.799 57.436 58.200 0.058 0.000 0.887 47 S CB 1.459 64.673 63.200 0.023 0.000 1.095 47 S HN 0.584 nan 8.310 nan 0.000 0.476 48 I N 2.654 123.165 120.570 -0.098 0.000 2.418 48 I HA 0.469 4.640 4.170 0.001 0.000 0.287 48 I C -1.042 174.983 176.117 -0.153 0.000 1.008 48 I CA -0.412 60.706 61.300 -0.305 0.000 1.104 48 I CB 1.404 39.168 38.000 -0.394 0.000 1.264 48 I HN 0.434 nan 8.210 nan 0.000 0.438 49 I N 5.386 125.853 120.570 -0.171 0.000 2.330 49 I HA 0.355 4.526 4.170 0.001 0.000 0.289 49 I C 0.783 176.815 176.117 -0.142 0.000 1.001 49 I CA -0.385 60.850 61.300 -0.108 0.000 1.193 49 I CB 1.470 39.416 38.000 -0.089 0.000 1.345 49 I HN 0.654 nan 8.210 nan 0.000 0.461 50 G N 6.360 115.097 108.800 -0.104 0.000 2.356 50 G HA2 0.442 4.403 3.960 0.001 0.000 0.300 50 G HA3 0.442 4.403 3.960 0.001 0.000 0.300 50 G C -0.317 174.400 174.900 -0.305 0.000 1.107 50 G CA -0.232 44.718 45.100 -0.251 0.000 0.960 50 G HN 0.386 nan 8.290 nan 0.000 0.418 51 V N 2.934 122.560 119.914 -0.479 0.000 2.333 51 V HA 0.279 4.400 4.120 0.001 0.000 0.274 51 V C 0.977 176.900 176.094 -0.285 0.000 1.028 51 V CA 0.167 62.327 62.300 -0.233 0.000 0.851 51 V CB 0.931 32.746 31.823 -0.013 0.000 1.000 51 V HN 0.901 nan 8.190 nan 0.000 0.456 52 S N 1.440 117.068 115.700 -0.119 0.000 2.549 52 S HA 0.095 4.566 4.470 0.001 0.000 0.225 52 S C 0.448 175.039 174.600 -0.016 0.000 1.039 52 S CA -0.204 57.979 58.200 -0.028 0.000 0.942 52 S CB -0.067 63.189 63.200 0.093 0.000 0.881 52 S HN 0.696 nan 8.310 nan 0.000 0.503 53 D N 3.829 124.217 120.400 -0.021 0.000 2.412 53 D HA 0.247 4.888 4.640 0.001 0.000 0.257 53 D C -1.551 174.734 176.300 -0.024 0.000 1.217 53 D CA -1.518 52.472 54.000 -0.016 0.000 0.897 53 D CB 1.058 41.850 40.800 -0.014 0.000 1.132 53 D HN 0.017 nan 8.370 nan 0.000 0.493 54 P HA -0.210 nan 4.420 nan 0.000 0.216 54 P C 0.985 178.264 177.300 -0.035 0.000 1.154 54 P CA 0.982 64.065 63.100 -0.028 0.000 0.865 54 P CB 0.202 31.890 31.700 -0.019 0.000 0.789 55 E N 0.319 120.503 120.200 -0.027 0.000 2.077 55 E HA -0.185 4.166 4.350 0.001 0.000 0.193 55 E C 1.752 178.333 176.600 -0.033 0.000 0.989 55 E CA 1.664 58.047 56.400 -0.028 0.000 0.800 55 E CB -0.588 29.099 29.700 -0.020 0.000 0.746 55 E HN 0.121 nan 8.360 nan 0.000 0.452 56 K N 0.112 120.495 120.400 -0.028 0.000 2.057 56 K HA -0.069 4.252 4.320 0.001 0.000 0.206 56 K C 2.264 178.840 176.600 -0.041 0.000 1.050 56 K CA 1.267 57.540 56.287 -0.024 0.000 0.935 56 K CB -0.077 32.417 32.500 -0.011 0.000 0.715 56 K HN 0.030 nan 8.250 nan 0.000 0.439 57 K N 0.678 121.041 120.400 -0.063 0.000 2.057 57 K HA -0.148 4.172 4.320 0.001 0.000 0.207 57 K C 2.283 178.784 176.600 -0.165 0.000 1.049 57 K CA 1.063 57.270 56.287 -0.134 0.000 0.931 57 K CB -0.067 32.355 32.500 -0.130 0.000 0.714 57 K HN 0.084 nan 8.250 nan 0.000 0.440 58 R N 1.597 122.032 120.500 -0.108 0.000 2.070 58 R HA -0.168 4.172 4.340 0.001 0.000 0.233 58 R C 1.847 178.092 176.300 -0.093 0.000 1.137 58 R CA 1.751 57.792 56.100 -0.098 0.000 0.945 58 R CB -0.039 30.222 30.300 -0.065 0.000 0.845 58 R HN 0.251 nan 8.270 nan 0.000 0.430 59 E N 0.444 120.603 120.200 -0.068 0.000 2.058 59 E HA -0.215 4.135 4.350 0.001 0.000 0.194 59 E C 2.144 178.708 176.600 -0.060 0.000 0.997 59 E CA 1.561 57.929 56.400 -0.053 0.000 0.801 59 E CB -0.157 29.523 29.700 -0.033 0.000 0.746 59 E HN 0.344 nan 8.360 nan 0.000 0.450 60 L N 0.607 121.789 121.223 -0.068 0.000 2.083 60 L HA -0.196 4.145 4.340 0.001 0.000 0.209 60 L C 2.706 179.500 176.870 -0.126 0.000 1.083 60 L CA 0.963 55.767 54.840 -0.059 0.000 0.752 60 L CB -0.475 41.574 42.059 -0.017 0.000 0.899 60 L HN 0.138 nan 8.230 nan 0.000 0.433 61 S N -0.207 115.371 115.700 -0.204 0.000 2.359 61 S HA -0.165 4.305 4.470 0.001 0.000 0.224 61 S C 1.991 176.506 174.600 -0.142 0.000 1.035 61 S CA 1.571 59.636 58.200 -0.225 0.000 1.018 61 S CB -0.199 62.861 63.200 -0.233 0.000 0.876 61 S HN 0.178 nan 8.310 nan 0.000 0.448 62 V N 2.194 122.046 119.914 -0.104 0.000 2.261 62 V HA -0.151 3.970 4.120 0.001 0.000 0.246 62 V C 2.476 178.536 176.094 -0.056 0.000 1.047 62 V CA 2.029 64.285 62.300 -0.073 0.000 1.015 62 V CB -0.806 30.981 31.823 -0.059 0.000 0.642 62 V HN 0.491 nan 8.190 nan 0.000 0.446 63 L N 0.348 121.543 121.223 -0.047 0.000 2.127 63 L HA -0.150 4.190 4.340 0.001 0.000 0.211 63 L C 2.487 179.350 176.870 -0.012 0.000 1.089 63 L CA 1.513 56.336 54.840 -0.029 0.000 0.757 63 L CB -0.725 41.324 42.059 -0.017 0.000 0.899 63 L HN 0.367 nan 8.230 nan 0.000 0.434 64 A N -0.313 122.496 122.820 -0.018 0.000 2.239 64 A HA 0.255 4.576 4.320 0.001 0.000 0.209 64 A C 1.587 179.162 177.584 -0.014 0.000 1.171 64 A CA 0.822 52.861 52.037 0.003 0.000 0.768 64 A CB -0.492 18.503 19.000 -0.008 0.000 0.790 64 A HN 0.554 nan 8.150 nan 0.000 0.478 65 G N -0.319 108.462 108.800 -0.032 0.000 2.167 65 G HA2 -0.168 3.793 3.960 0.001 0.000 0.194 65 G HA3 -0.168 3.793 3.960 0.001 0.000 0.194 65 G C -0.127 174.741 174.900 -0.054 0.000 1.027 65 G CA -0.158 44.924 45.100 -0.030 0.000 0.717 65 G HN 0.735 nan 8.290 nan 0.000 0.501 66 N N -0.527 118.124 118.700 -0.081 0.000 2.663 66 N HA -0.142 4.599 4.740 0.001 0.000 0.263 66 N C -0.091 175.325 175.510 -0.156 0.000 1.109 66 N CA 1.577 54.566 53.050 -0.102 0.000 0.701 66 N CB -0.721 37.728 38.487 -0.063 0.000 0.879 66 N HN 0.875 nan 8.380 nan 0.000 0.550 67 Q N 0.603 120.242 119.800 -0.268 0.000 2.425 67 Q HA 0.221 4.561 4.340 0.001 0.000 0.254 67 Q C -1.418 174.215 176.000 -0.613 0.000 1.032 67 Q CA -1.656 53.817 55.803 -0.551 0.000 0.798 67 Q CB 1.556 29.916 28.738 -0.630 0.000 1.210 67 Q HN 0.188 nan 8.270 nan 0.000 0.491 68 P HA -0.198 nan 4.420 nan 0.000 0.220 68 P C 0.539 177.783 177.300 -0.092 0.000 1.148 68 P CA 1.275 64.269 63.100 -0.175 0.000 0.803 68 P CB -0.045 31.648 31.700 -0.011 0.000 0.782 69 Y N -2.082 118.257 120.300 0.065 0.000 2.632 69 Y HA 0.112 4.663 4.550 0.001 0.000 0.301 69 Y C 1.908 177.879 175.900 0.117 0.000 1.172 69 Y CA -0.219 57.993 58.100 0.187 0.000 1.328 69 Y CB -1.545 37.062 38.460 0.245 0.000 1.016 69 Y HN -0.284 nan 8.280 nan 0.000 0.529 70 V N 0.454 120.229 119.914 -0.232 0.000 2.599 70 V HA -0.127 3.994 4.120 0.001 0.000 0.245 70 V C 2.068 177.899 176.094 -0.439 0.000 1.046 70 V CA 1.635 63.615 62.300 -0.534 0.000 1.065 70 V CB -0.045 31.338 31.823 -0.733 0.000 0.703 70 V HN 0.405 nan 8.190 nan 0.000 0.464 71 E N 0.025 120.078 120.200 -0.245 0.000 2.060 71 E HA -0.052 4.299 4.350 0.001 0.000 0.189 71 E C 1.294 177.864 176.600 -0.051 0.000 0.974 71 E CA 0.338 56.648 56.400 -0.149 0.000 0.808 71 E CB 0.188 29.824 29.700 -0.106 0.000 0.768 71 E HN 0.284 nan 8.360 nan 0.000 0.453 72 K N 1.942 122.358 120.400 0.027 0.000 2.231 72 K HA 0.065 4.386 4.320 0.001 0.000 0.275 72 K C -1.061 175.650 176.600 0.185 0.000 1.105 72 K CA -0.079 56.271 56.287 0.105 0.000 0.931 72 K CB -0.023 32.559 32.500 0.137 0.000 1.296 72 K HN 0.119 nan 8.250 nan 0.000 0.446 73 N N 0.912 119.643 118.700 0.052 0.000 3.308 73 N HA 0.178 4.919 4.740 0.001 0.000 0.276 73 N C 0.550 175.998 175.510 -0.103 0.000 1.533 73 N CA -0.746 52.205 53.050 -0.166 0.000 0.878 73 N CB 0.271 38.549 38.487 -0.349 0.000 1.566 73 N HN 0.103 nan 8.380 nan 0.000 0.546 74 G N -2.132 106.562 108.800 -0.176 0.000 2.464 74 G HA2 0.097 4.058 3.960 0.001 0.000 0.217 74 G HA3 0.097 4.058 3.960 0.001 0.000 0.217 74 G C -0.405 174.530 174.900 0.059 0.000 1.138 74 G CA 1.181 46.272 45.100 -0.015 0.000 0.793 74 G HN 0.851 nan 8.290 nan 0.000 0.539 75 H N -2.659 116.333 119.070 -0.130 0.000 3.081 75 H HA 0.404 4.961 4.556 0.001 0.000 0.322 75 H C -2.322 172.925 175.328 -0.134 0.000 1.266 75 H CA -1.433 54.492 56.048 -0.203 0.000 1.279 75 H CB 0.926 30.455 29.762 -0.389 0.000 1.954 75 H HN -0.085 nan 8.280 nan 0.000 0.530 76 F N 4.918 124.453 119.950 -0.692 0.000 2.427 76 F HA 0.521 5.049 4.527 0.001 0.000 0.348 76 F C -1.601 173.888 175.800 -0.518 0.000 1.125 76 F CA -0.767 56.994 58.000 -0.399 0.000 0.989 76 F CB 0.249 39.110 39.000 -0.231 0.000 1.165 76 F HN 0.362 nan 8.300 nan 0.000 0.442 77 F N 5.145 124.736 119.950 -0.600 0.000 2.421 77 F HA 0.603 5.131 4.527 0.001 0.000 0.337 77 F C -0.327 175.076 175.800 -0.662 0.000 1.105 77 F CA -1.024 56.679 58.000 -0.494 0.000 1.049 77 F CB 1.542 40.407 39.000 -0.225 0.000 1.139 77 F HN 0.037 nan 8.300 nan 0.000 0.479 78 V N 4.218 123.928 119.914 -0.339 0.000 2.378 78 V HA 0.305 4.425 4.120 0.001 0.000 0.288 78 V C -0.537 175.378 176.094 -0.299 0.000 1.016 78 V CA -0.927 61.208 62.300 -0.274 0.000 0.840 78 V CB 1.020 32.739 31.823 -0.173 0.000 0.994 78 V HN 0.488 nan 8.190 nan 0.000 0.431 79 F N 3.389 123.138 119.950 -0.335 0.000 2.420 79 F HA 0.495 5.022 4.527 0.001 0.000 0.352 79 F C 0.570 176.149 175.800 -0.369 0.000 1.108 79 F CA -0.078 57.689 58.000 -0.388 0.000 1.162 79 F CB 0.965 39.559 39.000 -0.678 0.000 1.118 79 F HN 0.403 nan 8.300 nan 0.000 0.510 80 C N 2.631 121.901 119.300 -0.050 0.000 2.507 80 C HA 0.795 5.255 4.460 0.001 0.000 0.319 80 C C 0.260 175.300 174.990 0.082 0.000 1.208 80 C CA -1.239 57.773 59.018 -0.009 0.000 1.619 80 C CB 0.963 28.714 27.740 0.018 0.000 2.230 80 C HN 0.929 nan 8.230 nan 0.000 0.492 81 A N 1.854 124.698 122.820 0.040 0.000 2.450 81 A HA 0.506 4.827 4.320 0.001 0.000 0.255 81 A C -0.298 177.450 177.584 0.273 0.000 1.096 81 A CA 0.451 52.555 52.037 0.110 0.000 0.778 81 A CB 0.106 19.038 19.000 -0.113 0.000 1.031 81 A HN 0.874 nan 8.150 nan 0.000 0.494 82 D N 2.575 123.180 120.400 0.342 0.000 2.575 82 D HA 0.432 5.073 4.640 0.001 0.000 0.250 82 D C -0.187 176.355 176.300 0.404 0.000 1.279 82 D CA -0.277 53.943 54.000 0.366 0.000 0.925 82 D CB 1.097 42.040 40.800 0.237 0.000 1.261 82 D HN 0.365 nan 8.370 nan 0.000 0.567 83 L N 3.570 125.044 121.223 0.419 0.000 2.858 83 L HA 0.140 4.481 4.340 0.001 0.000 0.251 83 L C 1.420 178.461 176.870 0.285 0.000 1.149 83 L CA -0.354 54.666 54.840 0.300 0.000 0.955 83 L CB 0.155 42.222 42.059 0.013 0.000 1.289 83 L HN 0.419 nan 8.230 nan 0.000 0.542 84 Y N 1.366 121.786 120.300 0.199 0.000 2.200 84 Y HA -0.221 4.330 4.550 0.001 0.000 0.290 84 Y C 2.740 178.656 175.900 0.027 0.000 1.137 84 Y CA 1.649 59.822 58.100 0.122 0.000 1.163 84 Y CB 0.006 38.550 38.460 0.141 0.000 0.988 84 Y HN 0.059 nan 8.280 nan 0.000 0.518 85 R N -0.776 119.756 120.500 0.054 0.000 2.096 85 R HA -0.243 4.098 4.340 0.001 0.000 0.240 85 R C 1.854 177.914 176.300 -0.399 0.000 1.139 85 R CA 2.412 58.373 56.100 -0.231 0.000 0.952 85 R CB -0.483 29.618 30.300 -0.332 0.000 0.854 85 R HN 0.528 nan 8.270 nan 0.000 0.436 86 H N -0.449 118.544 119.070 -0.128 0.000 2.363 86 H HA -0.065 4.492 4.556 0.001 0.000 0.301 86 H C 2.100 177.307 175.328 -0.201 0.000 1.074 86 H CA 1.518 57.479 56.048 -0.144 0.000 1.354 86 H CB -0.258 29.440 29.762 -0.108 0.000 1.397 86 H HN 0.341 nan 8.280 nan 0.000 0.516 87 Q N 0.520 120.230 119.800 -0.149 0.000 2.030 87 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 87 Q C 1.816 177.647 176.000 -0.281 0.000 0.986 87 Q CA 1.442 57.100 55.803 -0.241 0.000 0.843 87 Q CB 0.160 28.729 28.738 -0.281 0.000 0.904 87 Q HN 0.461 nan 8.270 nan 0.000 0.420 88 Q N 0.460 120.022 119.800 -0.397 0.000 2.119 88 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 88 Q C 2.240 178.085 176.000 -0.259 0.000 0.972 88 Q CA 0.968 56.547 55.803 -0.375 0.000 0.847 88 Q CB -0.409 28.020 28.738 -0.515 0.000 0.903 88 Q HN 0.492 nan 8.270 nan 0.000 0.433 89 L N 0.241 121.318 121.223 -0.243 0.000 2.012 89 L HA -0.195 4.146 4.340 0.001 0.000 0.210 89 L C 2.164 178.934 176.870 -0.167 0.000 1.073 89 L CA 1.847 56.571 54.840 -0.193 0.000 0.748 89 L CB -0.372 41.564 42.059 -0.206 0.000 0.891 89 L HN 0.146 nan 8.230 nan 0.000 0.431 90 A N -0.428 122.287 122.820 -0.176 0.000 1.930 90 A HA -0.212 4.109 4.320 0.001 0.000 0.217 90 A C 2.053 179.492 177.584 -0.241 0.000 1.175 90 A CA 1.646 53.577 52.037 -0.177 0.000 0.627 90 A CB -0.587 18.314 19.000 -0.166 0.000 0.815 90 A HN 0.633 nan 8.150 nan 0.000 0.443 91 E N -0.328 119.696 120.200 -0.293 0.000 2.153 91 E HA -0.178 4.173 4.350 0.001 0.000 0.194 91 E C 1.803 178.278 176.600 -0.208 0.000 0.988 91 E CA 0.989 57.178 56.400 -0.350 0.000 0.811 91 E CB -0.067 29.470 29.700 -0.272 0.000 0.746 91 E HN 0.468 nan 8.360 nan 0.000 0.466 92 E N 0.583 120.687 120.200 -0.159 0.000 2.204 92 E HA -0.127 4.223 4.350 0.001 0.000 0.195 92 E C 1.262 177.807 176.600 -0.093 0.000 0.990 92 E CA 0.875 57.210 56.400 -0.108 0.000 0.821 92 E CB 0.146 29.784 29.700 -0.103 0.000 0.750 92 E HN 0.091 nan 8.360 nan 0.000 0.477 93 K N -0.551 119.784 120.400 -0.109 0.000 2.410 93 K HA 0.169 4.489 4.320 0.001 0.000 0.200 93 K C 0.865 177.415 176.600 -0.083 0.000 1.023 93 K CA 0.452 56.689 56.287 -0.084 0.000 1.149 93 K CB 0.792 33.244 32.500 -0.080 0.000 0.859 93 K HN 0.180 nan 8.250 nan 0.000 0.514 94 G N 1.754 110.491 108.800 -0.106 0.000 2.143 94 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 94 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 94 G C -0.151 174.685 174.900 -0.107 0.000 0.991 94 G CA 0.293 45.349 45.100 -0.074 0.000 0.689 94 G HN 0.374 nan 8.290 nan 0.000 0.522 95 E N -0.651 119.413 120.200 -0.226 0.000 2.202 95 E HA 0.685 5.036 4.350 0.001 0.000 0.272 95 E C -0.477 175.837 176.600 -0.477 0.000 0.951 95 E CA -0.778 55.501 56.400 -0.202 0.000 0.813 95 E CB 0.717 30.343 29.700 -0.123 0.000 1.151 95 E HN 0.459 nan 8.360 nan 0.000 0.398 96 H N 2.167 121.211 119.070 -0.042 0.000 2.675 96 H HA 0.222 4.778 4.556 0.001 0.000 0.258 96 H C 0.093 175.392 175.328 -0.049 0.000 1.271 96 H CA -0.184 55.837 56.048 -0.045 0.000 1.462 96 H CB 0.086 29.829 29.762 -0.031 0.000 1.467 96 H HN 0.430 nan 8.280 nan 0.000 0.501 97 I N -1.829 118.718 120.570 -0.038 0.000 3.875 97 I HA 0.208 4.379 4.170 0.001 0.000 0.329 97 I C 1.160 177.226 176.117 -0.085 0.000 1.295 97 I CA 0.113 61.380 61.300 -0.056 0.000 1.129 97 I CB 0.465 38.418 38.000 -0.078 0.000 1.008 97 I HN 0.187 nan 8.210 nan 0.000 0.413 98 S N 1.882 117.531 115.700 -0.086 0.000 2.381 98 S HA -0.258 4.213 4.470 0.001 0.000 0.230 98 S C 1.799 176.353 174.600 -0.076 0.000 1.052 98 S CA 2.340 60.460 58.200 -0.133 0.000 1.068 98 S CB -0.375 62.838 63.200 0.022 0.000 0.918 98 S HN 0.662 nan 8.310 nan 0.000 0.448 99 E N 0.511 120.696 120.200 -0.025 0.000 2.160 99 E HA -0.123 4.228 4.350 0.001 0.000 0.195 99 E C 1.861 178.443 176.600 -0.030 0.000 0.991 99 E CA 0.871 57.262 56.400 -0.014 0.000 0.810 99 E CB -0.292 29.406 29.700 -0.004 0.000 0.742 99 E HN 0.503 nan 8.360 nan 0.000 0.466 100 L N 0.236 121.431 121.223 -0.047 0.000 2.313 100 L HA -0.071 4.270 4.340 0.001 0.000 0.214 100 L C 2.004 178.836 176.870 -0.063 0.000 1.119 100 L CA 0.499 55.312 54.840 -0.046 0.000 0.809 100 L CB -0.142 41.890 42.059 -0.045 0.000 0.933 100 L HN 0.140 nan 8.230 nan 0.000 0.449 101 L N -0.928 120.229 121.223 -0.111 0.000 2.567 101 L HA 0.040 4.381 4.340 0.001 0.000 0.225 101 L C 1.533 178.336 176.870 -0.112 0.000 1.119 101 L CA 0.261 55.012 54.840 -0.149 0.000 0.871 101 L CB -0.054 41.820 42.059 -0.308 0.000 1.036 101 L HN 0.211 nan 8.230 nan 0.000 0.459 102 E N 0.440 120.604 120.200 -0.060 0.000 2.474 102 E HA 0.017 4.367 4.350 0.001 0.000 0.195 102 E C 0.043 176.650 176.600 0.011 0.000 1.039 102 E CA -0.263 56.117 56.400 -0.033 0.000 0.881 102 E CB 0.158 29.850 29.700 -0.013 0.000 0.970 102 E HN 0.534 nan 8.360 nan 0.000 0.486 103 N N -0.173 118.548 118.700 0.035 0.000 2.405 103 N HA 0.039 4.779 4.740 0.001 0.000 0.269 103 N C 0.820 176.401 175.510 0.118 0.000 1.249 103 N CA -0.258 52.824 53.050 0.054 0.000 0.974 103 N CB 0.217 38.728 38.487 0.041 0.000 1.204 103 N HN -0.362 nan 8.380 nan 0.000 0.565 104 T N -1.288 113.335 114.554 0.114 0.000 2.777 104 T HA -0.140 4.211 4.350 0.001 0.000 0.266 104 T C 0.640 175.468 174.700 0.212 0.000 1.040 104 T CA 1.374 63.585 62.100 0.185 0.000 1.141 104 T CB -0.430 68.515 68.868 0.129 0.000 0.868 104 T HN 0.715 nan 8.240 nan 0.000 0.444 110 S N 0.633 116.382 115.700 0.082 0.000 2.383 110 S HA -0.092 4.379 4.470 0.001 0.000 0.227 110 S C 1.794 176.421 174.600 0.045 0.000 1.026 110 S CA 1.739 60.012 58.200 0.123 0.000 0.981 110 S CB -0.290 63.056 63.200 0.243 0.000 0.818 110 S HN 0.344 nan 8.310 nan 0.000 0.472 111 L N 1.430 122.590 121.223 -0.106 0.000 2.017 111 L HA 0.125 4.465 4.340 0.001 0.000 0.208 111 L C 2.485 179.330 176.870 -0.043 0.000 1.073 111 L CA 1.439 56.191 54.840 -0.147 0.000 0.745 111 L CB -0.674 41.171 42.059 -0.356 0.000 0.894 111 L HN 0.331 nan 8.230 nan 0.000 0.432 112 I N -0.877 119.668 120.570 -0.041 0.000 2.179 112 I HA -0.289 3.882 4.170 0.001 0.000 0.242 112 I C 2.068 178.189 176.117 0.008 0.000 1.088 112 I CA 1.193 62.483 61.300 -0.016 0.000 1.357 112 I CB -0.388 37.604 38.000 -0.013 0.000 1.051 112 I HN 0.232 nan 8.210 nan 0.000 0.409 113 D N 0.956 121.388 120.400 0.054 0.000 2.104 113 D HA -0.182 4.459 4.640 0.001 0.000 0.194 113 D C 2.240 178.507 176.300 -0.056 0.000 0.994 113 D CA 1.706 55.760 54.000 0.091 0.000 0.830 113 D CB -0.172 40.794 40.800 0.276 0.000 0.959 113 D HN 0.338 nan 8.370 nan 0.000 0.452 114 A N 0.519 123.353 122.820 0.024 0.000 1.902 114 A HA -0.034 4.287 4.320 0.001 0.000 0.217 114 A C 2.267 179.839 177.584 -0.019 0.000 1.181 114 A CA 2.269 54.301 52.037 -0.008 0.000 0.623 114 A CB -0.816 18.261 19.000 0.128 0.000 0.818 114 A HN 0.246 nan 8.150 nan 0.000 0.443 115 A N -0.165 122.686 122.820 0.051 0.000 1.898 115 A HA -0.004 4.317 4.320 0.001 0.000 0.216 115 A C 2.150 179.683 177.584 -0.085 0.000 1.181 115 A CA 1.419 53.484 52.037 0.047 0.000 0.620 115 A CB -0.601 18.402 19.000 0.005 0.000 0.819 115 A HN 0.477 nan 8.150 nan 0.000 0.442 116 L N -0.769 120.397 121.223 -0.095 0.000 2.046 116 L HA -0.198 4.143 4.340 0.001 0.000 0.208 116 L C 3.090 179.876 176.870 -0.141 0.000 1.077 116 L CA 1.107 55.886 54.840 -0.101 0.000 0.747 116 L CB -0.723 41.297 42.059 -0.064 0.000 0.896 116 L HN 0.434 nan 8.230 nan 0.000 0.432 117 A N 0.295 122.977 122.820 -0.231 0.000 1.902 117 A HA -0.164 4.157 4.320 0.001 0.000 0.217 117 A C 2.570 180.039 177.584 -0.193 0.000 1.181 117 A CA 1.796 53.692 52.037 -0.235 0.000 0.623 117 A CB -0.707 17.972 19.000 -0.535 0.000 0.818 117 A HN 0.396 nan 8.150 nan 0.000 0.443 118 A N -1.163 121.385 122.820 -0.453 0.000 1.902 118 A HA -0.198 4.123 4.320 0.001 0.000 0.217 118 A C 2.151 179.553 177.584 -0.303 0.000 1.181 118 A CA 2.135 53.685 52.037 -0.811 0.000 0.623 118 A CB -0.483 17.981 19.000 -0.893 0.000 0.818 118 A HN 0.512 nan 8.150 nan 0.000 0.443 119 Q N 0.703 120.417 119.800 -0.143 0.000 2.167 119 Q HA -0.003 4.337 4.340 0.001 0.000 0.202 119 Q C 0.980 176.933 176.000 -0.078 0.000 0.970 119 Q CA 0.904 56.667 55.803 -0.066 0.000 0.855 119 Q CB -0.524 28.162 28.738 -0.087 0.000 0.911 119 Q HN 0.797 nan 8.270 nan 0.000 0.438 123 I N 3.144 123.698 120.570 -0.026 0.000 2.226 123 I HA -0.125 4.045 4.170 0.001 0.000 0.245 123 I C 2.697 178.812 176.117 -0.004 0.000 1.100 123 I CA 1.533 62.827 61.300 -0.010 0.000 1.374 123 I CB -0.324 37.663 38.000 -0.021 0.000 1.057 123 I HN 0.428 nan 8.210 nan 0.000 0.413 124 A N 0.809 123.620 122.820 -0.016 0.000 1.883 124 A HA -0.205 4.115 4.320 0.001 0.000 0.217 124 A C 2.555 180.138 177.584 -0.003 0.000 1.186 124 A CA 2.077 54.108 52.037 -0.010 0.000 0.624 124 A CB -0.985 18.003 19.000 -0.019 0.000 0.822 124 A HN 0.431 nan 8.150 nan 0.000 0.444 125 A N -0.276 122.539 122.820 -0.009 0.000 1.877 125 A HA -0.186 4.134 4.320 0.001 0.000 0.216 125 A C 1.921 179.520 177.584 0.025 0.000 1.186 125 A CA 1.701 53.740 52.037 0.005 0.000 0.620 125 A CB -0.601 18.403 19.000 0.007 0.000 0.822 125 A HN 0.640 nan 8.150 nan 0.000 0.443 126 E N 0.739 120.963 120.200 0.041 0.000 2.110 126 E HA -0.087 4.263 4.350 0.001 0.000 0.193 126 E C 1.505 178.129 176.600 0.041 0.000 0.988 126 E CA 0.788 57.223 56.400 0.057 0.000 0.804 126 E CB -0.224 29.527 29.700 0.085 0.000 0.745 126 E HN 0.739 nan 8.360 nan 0.000 0.458 130 L N 1.115 122.349 121.223 0.018 0.000 2.421 130 L HA 0.723 5.064 4.340 0.001 0.000 0.263 130 L C 1.070 178.001 176.870 0.102 0.000 1.122 130 L CA -0.584 54.259 54.840 0.006 0.000 0.804 130 L CB 1.271 43.294 42.059 -0.060 0.000 1.150 130 L HN 0.095 nan 8.230 nan 0.000 0.457 131 G N 0.856 109.787 108.800 0.218 0.000 2.410 131 G HA2 0.660 4.621 3.960 0.001 0.000 0.330 131 G HA3 0.660 4.621 3.960 0.001 0.000 0.330 131 G C -1.058 174.092 174.900 0.418 0.000 1.142 131 G CA -0.365 44.916 45.100 0.301 0.000 0.902 131 G HN 0.534 nan 8.290 nan 0.000 0.491 132 I N -1.853 118.916 120.570 0.330 0.000 2.934 132 I HA 0.815 4.985 4.170 0.001 0.000 0.306 132 I C -0.920 175.399 176.117 0.336 0.000 1.110 132 I CA -1.407 60.083 61.300 0.317 0.000 1.019 132 I CB 2.105 40.191 38.000 0.144 0.000 1.227 132 I HN 0.524 nan 8.210 nan 0.000 0.434 133 C N 4.147 123.650 119.300 0.339 0.000 2.716 133 C HA 0.567 5.028 4.460 0.001 0.000 0.366 133 C C -0.891 174.285 174.990 0.311 0.000 1.073 133 C CA -0.469 58.748 59.018 0.332 0.000 1.260 133 C CB 0.232 28.162 27.740 0.317 0.000 1.755 133 C HN 0.750 nan 8.230 nan 0.000 0.475 134 Y N 5.246 125.657 120.300 0.186 0.000 2.397 134 Y HA 0.473 5.023 4.550 0.001 0.000 0.335 134 Y C 0.968 177.012 175.900 0.240 0.000 1.213 134 Y CA 0.052 58.235 58.100 0.139 0.000 1.391 134 Y CB 0.584 38.989 38.460 -0.091 0.000 1.293 134 Y HN 0.428 nan 8.280 nan 0.000 0.557 135 I N 3.199 124.047 120.570 0.464 0.000 2.595 135 I HA 0.151 4.322 4.170 0.001 0.000 0.275 135 I C 0.937 177.294 176.117 0.399 0.000 1.092 135 I CA -0.199 61.357 61.300 0.428 0.000 1.145 135 I CB 0.617 38.925 38.000 0.513 0.000 1.276 135 I HN 0.917 nan 8.210 nan 0.000 0.497 136 G N 3.391 112.378 108.800 0.311 0.000 2.650 136 G HA2 -0.063 3.898 3.960 0.001 0.000 0.214 136 G HA3 -0.063 3.898 3.960 0.001 0.000 0.214 136 G C 1.411 176.437 174.900 0.211 0.000 1.136 136 G CA 0.638 45.901 45.100 0.272 0.000 0.789 136 G HN 0.640 nan 8.290 nan 0.000 0.536 137 G N 1.986 110.898 108.800 0.186 0.000 2.485 137 G HA2 -0.258 3.703 3.960 0.001 0.000 0.221 137 G HA3 -0.258 3.703 3.960 0.001 0.000 0.221 137 G C 1.783 176.760 174.900 0.129 0.000 1.115 137 G CA 1.028 46.208 45.100 0.133 0.000 0.751 137 G HN 0.716 nan 8.290 nan 0.000 0.567 138 I N -1.902 118.770 120.570 0.170 0.000 2.530 138 I HA -0.061 4.110 4.170 0.001 0.000 0.257 138 I C 2.323 178.520 176.117 0.135 0.000 1.179 138 I CA 1.011 62.401 61.300 0.151 0.000 1.440 138 I CB -0.220 37.897 38.000 0.195 0.000 1.087 138 I HN -0.015 nan 8.210 nan 0.000 0.440 139 R N 1.296 121.890 120.500 0.155 0.000 2.339 139 R HA 0.015 4.356 4.340 0.001 0.000 0.199 139 R C 1.422 177.848 176.300 0.211 0.000 1.018 139 R CA 0.421 56.619 56.100 0.162 0.000 1.036 139 R CB -0.542 29.845 30.300 0.145 0.000 0.899 139 R HN 0.533 nan 8.270 nan 0.000 0.473 140 N N 1.273 120.066 118.700 0.155 0.000 2.188 140 N HA -0.112 4.629 4.740 0.001 0.000 0.184 140 N C 0.131 175.663 175.510 0.037 0.000 1.018 140 N CA 1.171 54.297 53.050 0.127 0.000 0.858 140 N CB 0.252 38.773 38.487 0.056 0.000 0.989 140 N HN 0.321 nan 8.380 nan 0.000 0.426 141 E N 0.125 120.327 120.200 0.004 0.000 4.139 141 E HA 0.154 4.504 4.350 0.001 0.000 0.227 141 E C 0.541 177.084 176.600 -0.095 0.000 1.187 141 E CA -0.065 56.254 56.400 -0.136 0.000 1.324 141 E CB 0.399 30.026 29.700 -0.121 0.000 1.207 141 E HN 0.126 nan 8.360 nan 0.000 0.422 142 L N 0.527 121.726 121.223 -0.041 0.000 2.127 142 L HA -0.206 4.135 4.340 0.001 0.000 0.211 142 L C 2.176 178.932 176.870 -0.191 0.000 1.089 142 L CA 1.291 56.078 54.840 -0.088 0.000 0.757 142 L CB -0.148 41.894 42.059 -0.029 0.000 0.899 142 L HN 0.390 nan 8.230 nan 0.000 0.434 143 D N 0.416 120.562 120.400 -0.423 0.000 2.117 143 D HA -0.188 4.453 4.640 0.001 0.000 0.197 143 D C 2.043 178.328 176.300 -0.025 0.000 0.987 143 D CA 1.278 55.189 54.000 -0.150 0.000 0.829 143 D CB 0.241 40.961 40.800 -0.133 0.000 0.961 143 D HN 0.323 nan 8.370 nan 0.000 0.460 144 K N -0.005 120.354 120.400 -0.069 0.000 2.103 144 K HA -0.031 4.290 4.320 0.001 0.000 0.204 144 K C 2.233 178.832 176.600 -0.002 0.000 1.052 144 K CA 0.315 56.583 56.287 -0.032 0.000 0.945 144 K CB 0.225 32.694 32.500 -0.051 0.000 0.722 144 K HN 0.011 nan 8.250 nan 0.000 0.443 145 V N 1.892 121.810 119.914 0.006 0.000 2.343 145 V HA -0.261 3.860 4.120 0.001 0.000 0.247 145 V C 2.617 178.741 176.094 0.050 0.000 1.051 145 V CA 2.417 64.739 62.300 0.037 0.000 1.036 145 V CB -0.946 30.912 31.823 0.058 0.000 0.654 145 V HN 0.554 nan 8.190 nan 0.000 0.451 146 T N -1.905 112.694 114.554 0.075 0.000 2.833 146 T HA -0.201 4.149 4.350 0.001 0.000 0.269 146 T C 1.608 176.340 174.700 0.054 0.000 1.054 146 T CA 1.632 63.785 62.100 0.087 0.000 1.135 146 T CB -0.342 68.623 68.868 0.161 0.000 0.869 146 T HN 0.606 nan 8.240 nan 0.000 0.466 147 E N 0.684 120.910 120.200 0.044 0.000 2.072 147 E HA -0.024 4.327 4.350 0.001 0.000 0.190 147 E C 2.427 179.036 176.600 0.015 0.000 0.982 147 E CA 0.928 57.344 56.400 0.026 0.000 0.803 147 E CB -0.236 29.476 29.700 0.020 0.000 0.755 147 E HN 0.357 nan 8.360 nan 0.000 0.453 148 V N 1.581 121.504 119.914 0.015 0.000 2.295 148 V HA -0.236 3.885 4.120 0.001 0.000 0.246 148 V C 2.170 178.269 176.094 0.009 0.000 1.049 148 V CA 1.532 63.838 62.300 0.010 0.000 1.024 148 V CB -0.330 31.502 31.823 0.014 0.000 0.648 148 V HN 0.262 nan 8.190 nan 0.000 0.447 149 L N -0.608 120.623 121.223 0.013 0.000 2.558 149 L HA 0.117 4.458 4.340 0.001 0.000 0.225 149 L C 0.839 177.704 176.870 -0.008 0.000 1.128 149 L CA 0.140 54.981 54.840 0.003 0.000 0.868 149 L CB -0.285 41.778 42.059 0.007 0.000 1.006 149 L HN 0.331 nan 8.230 nan 0.000 0.454 150 Q N 0.976 120.774 119.800 -0.004 0.000 2.451 150 Q HA -0.162 4.178 4.340 0.001 0.000 0.305 150 Q C 0.347 176.323 176.000 -0.041 0.000 1.345 150 Q CA 1.228 57.022 55.803 -0.016 0.000 0.854 150 Q CB -2.089 26.639 28.738 -0.018 0.000 1.162 150 Q HN 0.627 nan 8.270 nan 0.000 0.440 151 T N -0.780 113.756 114.554 -0.029 0.000 2.884 151 T HA 0.576 4.927 4.350 0.001 0.000 0.298 151 T C -1.267 173.378 174.700 -0.092 0.000 0.998 151 T CA -1.202 60.862 62.100 -0.060 0.000 1.124 151 T CB 1.839 70.702 68.868 -0.008 0.000 0.931 151 T HN 0.058 nan 8.240 nan 0.000 0.531 152 P HA 0.359 nan 4.420 nan 0.000 0.302 152 P C -0.374 176.858 177.300 -0.112 0.000 1.307 152 P CA -0.518 62.437 63.100 -0.241 0.000 0.754 152 P CB 0.483 31.794 31.700 -0.648 0.000 1.298 153 D N -1.584 118.791 120.400 -0.042 0.000 2.382 153 D HA 0.033 4.674 4.640 0.001 0.000 0.240 153 D C 0.371 176.691 176.300 0.033 0.000 1.146 153 D CA 0.566 54.520 54.000 -0.076 0.000 0.897 153 D CB -0.041 40.666 40.800 -0.156 0.000 1.197 153 D HN 0.426 nan 8.370 nan 0.000 0.432 154 H N -0.881 118.244 119.070 0.093 0.000 3.109 154 H HA -0.142 4.414 4.556 0.001 0.000 0.245 154 H C -0.977 174.565 175.328 0.358 0.000 1.187 154 H CA 0.451 56.511 56.048 0.019 0.000 1.136 154 H CB -1.934 27.823 29.762 -0.008 0.000 1.243 154 H HN 0.021 nan 8.280 nan 0.000 0.328 155 V N 1.407 121.586 119.914 0.442 0.000 2.483 155 V HA 0.408 4.529 4.120 0.001 0.000 0.297 155 V C -0.060 176.208 176.094 0.291 0.000 1.027 155 V CA -0.728 61.783 62.300 0.353 0.000 0.855 155 V CB 2.321 34.223 31.823 0.132 0.000 0.995 155 V HN 0.118 nan 8.190 nan 0.000 0.424 156 L N 8.666 129.980 121.223 0.152 0.000 2.342 156 L HA 0.687 5.028 4.340 0.001 0.000 0.276 156 L C -2.636 174.231 176.870 -0.004 0.000 0.997 156 L CA -1.732 53.109 54.840 0.001 0.000 0.838 156 L CB 2.178 44.028 42.059 -0.348 0.000 1.224 156 L HN 0.376 nan 8.230 nan 0.000 0.416 157 P HA 0.177 nan 4.420 nan 0.000 0.267 157 P C 0.143 177.439 177.300 -0.006 0.000 1.205 157 P CA 0.105 63.208 63.100 0.004 0.000 0.765 157 P CB 0.777 32.504 31.700 0.044 0.000 0.828 158 L N 2.741 123.900 121.223 -0.105 0.000 2.433 158 L HA 0.341 4.682 4.340 0.001 0.000 0.200 158 L C 0.368 177.303 176.870 0.108 0.000 1.059 158 L CA 0.497 55.304 54.840 -0.055 0.000 0.835 158 L CB -0.159 41.785 42.059 -0.192 0.000 1.076 158 L HN 0.366 nan 8.230 nan 0.000 0.481 159 F N -2.058 117.989 119.950 0.162 0.000 2.744 159 F HA 0.710 5.238 4.527 0.001 0.000 0.311 159 F C -0.266 175.638 175.800 0.174 0.000 1.144 159 F CA -1.219 56.894 58.000 0.187 0.000 0.938 159 F CB 0.238 39.371 39.000 0.221 0.000 1.292 159 F HN -0.162 nan 8.300 nan 0.000 0.444 160 G N 0.405 109.431 108.800 0.377 0.000 2.502 160 G HA2 0.632 4.593 3.960 0.001 0.000 0.305 160 G HA3 0.632 4.593 3.960 0.001 0.000 0.305 160 G C -2.153 172.866 174.900 0.199 0.000 1.190 160 G CA -0.954 44.158 45.100 0.019 0.000 0.933 160 G HN 0.918 nan 8.290 nan 0.000 0.503 161 L N 0.785 121.967 121.223 -0.069 0.000 2.457 161 L HA 0.684 5.024 4.340 0.001 0.000 0.266 161 L C 0.228 177.209 176.870 0.185 0.000 0.979 161 L CA -0.548 54.330 54.840 0.062 0.000 0.857 161 L CB 1.270 43.338 42.059 0.015 0.000 1.213 161 L HN 0.713 nan 8.230 nan 0.000 0.418 162 A N 4.796 127.849 122.820 0.388 0.000 2.362 162 A HA 0.719 5.039 4.320 0.001 0.000 0.276 162 A C -0.768 176.918 177.584 0.169 0.000 1.153 162 A CA -0.295 51.994 52.037 0.420 0.000 0.813 162 A CB 0.486 19.820 19.000 0.557 0.000 1.081 162 A HN 0.515 nan 8.150 nan 0.000 0.507 163 V N 1.960 121.861 119.914 -0.021 0.000 2.656 163 V HA 0.899 5.020 4.120 0.001 0.000 0.307 163 V C 0.556 176.378 176.094 -0.454 0.000 1.051 163 V CA 0.299 62.547 62.300 -0.087 0.000 0.893 163 V CB 1.583 33.520 31.823 0.189 0.000 0.999 163 V HN 1.519 nan 8.190 nan 0.000 0.426 164 G N 1.639 110.153 108.800 -0.477 0.000 2.430 164 G HA2 0.376 4.337 3.960 0.001 0.000 0.300 164 G HA3 0.376 4.337 3.960 0.001 0.000 0.300 164 G C -1.585 173.332 174.900 0.027 0.000 1.330 164 G CA -0.826 44.049 45.100 -0.375 0.000 0.813 164 G HN 0.609 nan 8.290 nan 0.000 0.487 165 H N 1.087 120.294 119.070 0.228 0.000 2.800 165 H HA 0.294 4.850 4.556 0.001 0.000 0.291 165 H C -2.114 173.411 175.328 0.329 0.000 1.076 165 H CA -0.839 55.347 56.048 0.231 0.000 1.452 165 H CB 1.230 31.076 29.762 0.140 0.000 1.461 165 H HN 0.057 nan 8.280 nan 0.000 0.488 166 P HA 0.022 nan 4.420 nan 0.000 0.268 166 P C 0.174 177.540 177.300 0.109 0.000 1.204 166 P CA -0.002 63.188 63.100 0.151 0.000 0.768 166 P CB 0.884 32.614 31.700 0.051 0.000 0.842 167 A N 2.886 125.731 122.820 0.042 0.000 2.115 167 A HA 0.082 4.403 4.320 0.001 0.000 0.211 167 A C 0.764 178.342 177.584 -0.009 0.000 1.169 167 A CA 0.760 52.818 52.037 0.035 0.000 0.787 167 A CB -0.259 18.767 19.000 0.043 0.000 0.858 167 A HN 0.584 nan 8.150 nan 0.000 0.474 168 N N -0.314 118.353 118.700 -0.055 0.000 2.425 168 N HA 0.331 5.072 4.740 0.001 0.000 0.289 168 N C -0.268 175.191 175.510 -0.085 0.000 1.074 168 N CA -0.359 52.654 53.050 -0.063 0.000 0.905 168 N CB 1.521 39.962 38.487 -0.076 0.000 1.586 168 N HN 0.034 nan 8.380 nan 0.000 0.490 169 L N 1.704 122.894 121.223 -0.056 0.000 2.492 169 L HA 0.069 4.409 4.340 0.001 0.000 0.223 169 L C 1.431 178.259 176.870 -0.071 0.000 1.132 169 L CA 0.311 55.117 54.840 -0.057 0.000 0.850 169 L CB -0.506 41.536 42.059 -0.029 0.000 0.966 169 L HN 0.791 nan 8.230 nan 0.000 0.454 170 S N -0.869 114.789 115.700 -0.070 0.000 3.236 170 S HA -0.167 4.304 4.470 0.001 0.000 0.629 170 S C 0.166 174.746 174.600 -0.033 0.000 2.873 170 S CA 0.709 58.873 58.200 -0.059 0.000 3.603 170 S CB -1.164 61.984 63.200 -0.087 0.000 0.287 170 S HN 0.572 nan 8.310 nan 0.000 1.458 171 G N 0.098 108.891 108.800 -0.011 0.000 2.692 171 G HA2 0.574 4.534 3.960 0.001 0.000 0.291 171 G HA3 0.574 4.534 3.960 0.001 0.000 0.291 171 G C -1.694 173.222 174.900 0.027 0.000 1.423 171 G CA -0.672 44.440 45.100 0.021 0.000 0.843 171 G HN 0.728 nan 8.290 nan 0.000 0.486 172 K N 0.412 120.823 120.400 0.019 0.000 2.295 172 K HA 0.290 4.611 4.320 0.001 0.000 0.270 172 K C -0.081 176.484 176.600 -0.059 0.000 1.011 172 K CA 0.099 56.368 56.287 -0.030 0.000 0.953 172 K CB 0.951 33.430 32.500 -0.034 0.000 0.956 172 K HN 0.254 nan 8.250 nan 0.000 0.477 173 K N 3.256 123.559 120.400 -0.161 0.000 2.235 173 K HA 0.278 4.598 4.320 0.001 0.000 0.266 173 K C -2.416 173.994 176.600 -0.316 0.000 0.980 173 K CA -1.990 54.066 56.287 -0.384 0.000 0.849 173 K CB 1.282 33.649 32.500 -0.222 0.000 1.098 173 K HN 0.326 nan 8.250 nan 0.000 0.445 174 P HA 0.097 nan 4.420 nan 0.000 0.268 174 P C -0.617 176.640 177.300 -0.071 0.000 1.205 174 P CA -0.258 62.723 63.100 -0.198 0.000 0.771 174 P CB 0.633 32.218 31.700 -0.193 0.000 0.858 175 R N 1.605 122.052 120.500 -0.089 0.000 2.596 175 R HA 0.441 4.781 4.340 0.001 0.000 0.267 175 R C 0.274 176.284 176.300 -0.483 0.000 1.026 175 R CA -1.233 54.751 56.100 -0.195 0.000 1.087 175 R CB 0.258 30.449 30.300 -0.182 0.000 1.132 175 R HN 0.479 nan 8.270 nan 0.000 0.531 176 L N 2.700 123.361 121.223 -0.937 0.000 2.554 176 L HA -0.005 4.335 4.340 0.001 0.000 0.293 176 L C -1.640 174.812 176.870 -0.697 0.000 1.252 176 L CA -0.873 53.157 54.840 -1.349 0.000 0.862 176 L CB -0.188 41.295 42.059 -0.961 0.000 1.113 176 L HN 0.247 nan 8.230 nan 0.000 0.510 177 P HA -0.038 nan 4.420 nan 0.000 0.267 177 P C 0.234 177.373 177.300 -0.268 0.000 1.200 177 P CA -0.127 62.786 63.100 -0.312 0.000 0.772 177 P CB 0.522 32.075 31.700 -0.244 0.000 0.855 178 K N 3.125 123.412 120.400 -0.189 0.000 2.059 178 K HA -0.294 4.026 4.320 0.001 0.000 0.212 178 K C 1.708 178.229 176.600 -0.132 0.000 1.050 178 K CA 1.826 58.025 56.287 -0.146 0.000 0.927 178 K CB -0.194 32.236 32.500 -0.117 0.000 0.714 178 K HN 0.515 nan 8.250 nan 0.000 0.447 179 Q N -0.045 119.675 119.800 -0.133 0.000 2.364 179 Q HA -0.100 4.241 4.340 0.001 0.000 0.209 179 Q C 1.588 177.431 176.000 -0.262 0.000 0.977 179 Q CA 1.423 57.131 55.803 -0.159 0.000 0.885 179 Q CB -0.146 28.535 28.738 -0.095 0.000 0.941 179 Q HN 0.398 nan 8.270 nan 0.000 0.464 180 A N 0.717 123.383 122.820 -0.257 0.000 1.930 180 A HA 0.054 4.374 4.320 0.001 0.000 0.215 180 A C 2.199 179.616 177.584 -0.277 0.000 1.176 180 A CA 1.129 53.012 52.037 -0.257 0.000 0.632 180 A CB -0.115 18.707 19.000 -0.296 0.000 0.819 180 A HN 0.206 nan 8.150 nan 0.000 0.445 181 V N -2.202 117.557 119.914 -0.258 0.000 2.795 181 V HA 0.061 4.182 4.120 0.001 0.000 0.243 181 V C 0.784 176.780 176.094 -0.163 0.000 1.069 181 V CA 0.622 62.836 62.300 -0.144 0.000 1.089 181 V CB -0.429 31.334 31.823 -0.101 0.000 0.756 181 V HN 0.552 nan 8.190 nan 0.000 0.471 182 Y N 2.210 122.290 120.300 -0.367 0.000 2.328 182 Y HA 0.496 5.046 4.550 0.001 0.000 0.337 182 Y C -0.072 175.562 175.900 -0.443 0.000 1.008 182 Y CA -1.117 56.819 58.100 -0.272 0.000 1.129 182 Y CB 0.313 38.673 38.460 -0.167 0.000 1.185 182 Y HN 0.285 nan 8.280 nan 0.000 0.476 183 H N 4.907 123.554 119.070 -0.706 0.000 2.572 183 H HA 0.300 4.857 4.556 0.001 0.000 0.359 183 H C -0.975 173.944 175.328 -0.681 0.000 1.134 183 H CA -0.971 54.746 56.048 -0.551 0.000 1.187 183 H CB 1.948 31.466 29.762 -0.408 0.000 1.597 183 H HN 0.653 nan 8.280 nan 0.000 0.524 184 E N 2.361 122.372 120.200 -0.316 0.000 2.115 184 E HA 0.075 4.426 4.350 0.001 0.000 0.282 184 E C 0.125 176.659 176.600 -0.111 0.000 0.987 184 E CA -0.375 55.886 56.400 -0.231 0.000 0.797 184 E CB 0.810 30.443 29.700 -0.111 0.000 1.086 184 E HN 0.603 nan 8.360 nan 0.000 0.397 185 N N 0.498 119.142 118.700 -0.092 0.000 2.282 185 N HA -0.194 4.546 4.740 0.001 0.000 0.222 185 N C 0.297 175.789 175.510 -0.031 0.000 0.937 185 N CA 2.362 55.386 53.050 -0.043 0.000 2.775 185 N CB -1.026 37.447 38.487 -0.023 0.000 0.817 185 N HN 0.638 nan 8.380 nan 0.000 0.463 186 T N -3.247 111.291 114.554 -0.027 0.000 2.906 186 T HA 0.514 4.865 4.350 0.001 0.000 0.295 186 T C -0.614 174.081 174.700 -0.009 0.000 1.075 186 T CA -0.724 61.373 62.100 -0.004 0.000 1.005 186 T CB 2.288 71.163 68.868 0.012 0.000 1.136 186 T HN 0.179 nan 8.240 nan 0.000 0.498 187 Y N 2.450 122.653 120.300 -0.161 0.000 2.526 187 Y HA 0.317 4.868 4.550 0.001 0.000 0.330 187 Y C 0.602 176.451 175.900 -0.085 0.000 1.156 187 Y CA -0.141 57.761 58.100 -0.330 0.000 1.419 187 Y CB 0.514 38.771 38.460 -0.339 0.000 1.250 187 Y HN 0.776 nan 8.280 nan 0.000 0.540 188 N N 5.128 123.803 118.700 -0.042 0.000 2.406 188 N HA 0.089 4.829 4.740 0.001 0.000 0.251 188 N C 0.128 175.759 175.510 0.202 0.000 1.069 188 N CA -0.095 53.026 53.050 0.117 0.000 0.947 188 N CB 0.849 39.402 38.487 0.110 0.000 1.111 188 N HN 0.578 nan 8.380 nan 0.000 0.497 189 V N 1.031 121.073 119.914 0.212 0.000 3.542 189 V HA 0.261 4.382 4.120 0.001 0.000 0.296 189 V C 0.800 176.962 176.094 0.113 0.000 1.364 189 V CA -0.664 61.748 62.300 0.187 0.000 1.118 189 V CB -0.814 31.081 31.823 0.120 0.000 0.972 189 V HN 0.586 nan 8.190 nan 0.000 0.430 190 N N 2.710 121.479 118.700 0.114 0.000 2.434 190 N HA -0.044 4.696 4.740 0.001 0.000 0.268 190 N C 1.473 177.064 175.510 0.134 0.000 1.256 190 N CA 1.060 54.167 53.050 0.095 0.000 0.914 190 N CB 1.669 40.201 38.487 0.075 0.000 1.088 190 N HN 0.672 nan 8.380 nan 0.000 0.478 191 T N 1.119 115.736 114.554 0.106 0.000 2.746 191 T HA -0.149 4.201 4.350 0.001 0.000 0.267 191 T C 1.055 175.867 174.700 0.187 0.000 1.039 191 T CA 1.126 63.308 62.100 0.137 0.000 1.142 191 T CB -0.030 68.884 68.868 0.076 0.000 0.866 191 T HN 0.388 nan 8.240 nan 0.000 0.444 192 D N 1.658 122.135 120.400 0.128 0.000 2.117 192 D HA -0.066 4.575 4.640 0.001 0.000 0.197 192 D C 2.016 178.398 176.300 0.137 0.000 0.987 192 D CA 1.147 55.215 54.000 0.114 0.000 0.829 192 D CB -0.496 40.341 40.800 0.060 0.000 0.961 192 D HN 0.375 nan 8.370 nan 0.000 0.460 193 D N -0.278 120.198 120.400 0.127 0.000 2.117 193 D HA -0.143 4.498 4.640 0.001 0.000 0.197 193 D C 1.851 178.254 176.300 0.171 0.000 0.987 193 D CA 0.424 54.497 54.000 0.121 0.000 0.829 193 D CB -0.491 40.362 40.800 0.087 0.000 0.961 193 D HN 0.185 nan 8.370 nan 0.000 0.460 194 F N 1.864 121.860 119.950 0.077 0.000 2.075 194 F HA -0.152 4.376 4.527 0.001 0.000 0.297 194 F C 2.375 178.232 175.800 0.095 0.000 1.113 194 F CA 1.500 59.551 58.000 0.085 0.000 1.218 194 F CB 0.036 39.096 39.000 0.099 0.000 0.984 194 F HN -0.203 nan 8.300 nan 0.000 0.472 195 R N -0.917 119.724 120.500 0.235 0.000 2.081 195 R HA -0.215 4.126 4.340 0.001 0.000 0.235 195 R C 2.457 178.790 176.300 0.056 0.000 1.131 195 R CA 1.552 57.734 56.100 0.137 0.000 0.960 195 R CB -1.128 29.284 30.300 0.186 0.000 0.856 195 R HN 0.506 nan 8.270 nan 0.000 0.436 196 H N 1.211 120.280 119.070 -0.001 0.000 2.321 196 H HA -0.073 4.484 4.556 0.001 0.000 0.300 196 H C 0.631 175.925 175.328 -0.057 0.000 1.087 196 H CA 1.643 57.681 56.048 -0.017 0.000 1.319 196 H CB 0.057 29.815 29.762 -0.007 0.000 1.379 196 H HN 0.208 nan 8.280 nan 0.000 0.501 200 T N 0.477 114.939 114.554 -0.153 0.000 2.708 200 T HA -0.126 4.224 4.350 0.001 0.000 0.266 200 T C 1.580 176.257 174.700 -0.038 0.000 1.037 200 T CA 1.445 63.459 62.100 -0.143 0.000 1.146 200 T CB -0.340 68.382 68.868 -0.242 0.000 0.865 200 T HN 0.259 nan 8.240 nan 0.000 0.435 201 Y N 2.239 122.429 120.300 -0.184 0.000 2.181 201 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 201 Y C 2.122 177.964 175.900 -0.097 0.000 1.146 201 Y CA 1.070 59.056 58.100 -0.190 0.000 1.164 201 Y CB -0.629 37.656 38.460 -0.292 0.000 0.982 201 Y HN 0.138 nan 8.280 nan 0.000 0.515 202 D N -0.021 120.358 120.400 -0.035 0.000 2.149 202 D HA -0.190 4.451 4.640 0.001 0.000 0.198 202 D C 2.148 178.412 176.300 -0.061 0.000 0.990 202 D CA 1.398 55.375 54.000 -0.038 0.000 0.839 202 D CB -0.222 40.608 40.800 0.050 0.000 0.948 202 D HN 0.370 nan 8.370 nan 0.000 0.460 203 K N 0.079 120.447 120.400 -0.053 0.000 2.057 203 K HA -0.086 4.234 4.320 0.001 0.000 0.206 203 K C 1.900 178.462 176.600 -0.064 0.000 1.050 203 K CA 1.222 57.483 56.287 -0.042 0.000 0.935 203 K CB 0.009 32.487 32.500 -0.036 0.000 0.715 203 K HN -0.026 nan 8.250 nan 0.000 0.439 204 T N 2.073 116.569 114.554 -0.097 0.000 2.684 204 T HA -0.134 4.217 4.350 0.001 0.000 0.267 204 T C 1.782 176.384 174.700 -0.164 0.000 1.036 204 T CA 1.276 63.312 62.100 -0.107 0.000 1.148 204 T CB -0.051 68.766 68.868 -0.084 0.000 0.863 204 T HN 0.126 nan 8.240 nan 0.000 0.436 205 I N 2.024 122.414 120.570 -0.301 0.000 2.233 205 I HA -0.099 4.071 4.170 0.001 0.000 0.243 205 I C 2.858 178.884 176.117 -0.152 0.000 1.093 205 I CA 1.403 62.498 61.300 -0.340 0.000 1.380 205 I CB -1.655 36.087 38.000 -0.431 0.000 1.067 205 I HN 0.338 nan 8.210 nan 0.000 0.413 206 S N 0.873 116.561 115.700 -0.020 0.000 2.359 206 S HA -0.213 4.258 4.470 0.001 0.000 0.224 206 S C 1.678 176.313 174.600 0.059 0.000 1.035 206 S CA 1.468 59.719 58.200 0.085 0.000 1.018 206 S CB -0.585 62.652 63.200 0.063 0.000 0.876 206 S HN 0.341 nan 8.310 nan 0.000 0.448 207 D N 0.491 120.897 120.400 0.011 0.000 2.117 207 D HA -0.081 4.560 4.640 0.001 0.000 0.197 207 D C 1.630 177.930 176.300 0.000 0.000 0.987 207 D CA 1.367 55.371 54.000 0.006 0.000 0.829 207 D CB -0.640 40.157 40.800 -0.004 0.000 0.961 207 D HN 0.605 nan 8.370 nan 0.000 0.460 208 Y N 0.500 120.707 120.300 -0.156 0.000 2.097 208 Y HA -0.338 4.213 4.550 0.001 0.000 0.282 208 Y C 2.056 177.873 175.900 -0.139 0.000 1.152 208 Y CA 1.654 59.630 58.100 -0.205 0.000 1.136 208 Y CB -0.533 37.709 38.460 -0.363 0.000 0.975 208 Y HN -0.046 nan 8.280 nan 0.000 0.498 209 Y N 0.104 120.423 120.300 0.031 0.000 2.181 209 Y HA -0.165 4.385 4.550 0.001 0.000 0.288 209 Y C 2.811 178.656 175.900 -0.092 0.000 1.146 209 Y CA 1.556 59.629 58.100 -0.046 0.000 1.164 209 Y CB -0.948 37.550 38.460 0.063 0.000 0.982 209 Y HN 0.080 nan 8.280 nan 0.000 0.515 210 R N 0.374 120.926 120.500 0.086 0.000 2.083 210 R HA -0.231 4.110 4.340 0.001 0.000 0.237 210 R C 2.268 178.551 176.300 -0.029 0.000 1.137 210 R CA 1.957 58.073 56.100 0.027 0.000 0.951 210 R CB -0.270 30.043 30.300 0.022 0.000 0.851 210 R HN 0.441 nan 8.270 nan 0.000 0.434 211 E N 0.054 120.207 120.200 -0.079 0.000 2.031 211 E HA -0.248 4.102 4.350 0.001 0.000 0.193 211 E C 2.174 178.684 176.600 -0.150 0.000 0.994 211 E CA 1.215 57.548 56.400 -0.113 0.000 0.800 211 E CB -0.079 29.543 29.700 -0.131 0.000 0.752 211 E HN 0.183 nan 8.360 nan 0.000 0.447 212 R N 0.132 120.480 120.500 -0.253 0.000 2.081 212 R HA -0.110 4.231 4.340 0.001 0.000 0.235 212 R C 2.005 178.243 176.300 -0.104 0.000 1.131 212 R CA 1.983 57.936 56.100 -0.245 0.000 0.960 212 R CB -0.480 29.556 30.300 -0.439 0.000 0.856 212 R HN 0.287 nan 8.270 nan 0.000 0.436 213 T N -2.509 112.013 114.554 -0.054 0.000 3.086 213 T HA 0.136 4.487 4.350 0.001 0.000 0.250 213 T C -0.083 174.603 174.700 -0.023 0.000 1.074 213 T CA 0.209 62.295 62.100 -0.023 0.000 0.988 213 T CB -0.338 68.530 68.868 -0.001 0.000 0.988 213 T HN 0.447 nan 8.240 nan 0.000 0.530 214 N N 1.197 119.878 118.700 -0.032 0.000 2.738 214 N HA -0.129 4.612 4.740 0.001 0.000 0.249 214 N C 1.016 176.518 175.510 -0.013 0.000 1.047 214 N CA 0.747 53.782 53.050 -0.024 0.000 0.707 214 N CB -1.554 36.919 38.487 -0.023 0.000 0.937 214 N HN 0.833 nan 8.380 nan 0.000 0.545 215 G N -1.263 107.533 108.800 -0.007 0.000 2.199 215 G HA2 -0.408 3.553 3.960 0.001 0.000 0.254 215 G HA3 -0.408 3.553 3.960 0.001 0.000 0.254 215 G C 1.169 176.071 174.900 0.004 0.000 0.982 215 G CA 0.695 45.796 45.100 0.001 0.000 0.632 215 G HN 0.334 nan 8.290 nan 0.000 0.529 216 K N 0.113 120.512 120.400 -0.001 0.000 2.209 216 K HA 0.056 4.376 4.320 0.001 0.000 0.204 216 K C 1.381 177.978 176.600 -0.006 0.000 1.048 216 K CA 0.900 57.184 56.287 -0.005 0.000 0.940 216 K CB 0.009 32.503 32.500 -0.010 0.000 0.729 216 K HN 0.535 nan 8.250 nan 0.000 0.451 217 R N 0.470 120.972 120.500 0.003 0.000 2.628 217 R HA 0.153 4.493 4.340 0.001 0.000 0.288 217 R C 0.188 176.523 176.300 0.059 0.000 0.980 217 R CA -0.172 55.927 56.100 -0.003 0.000 0.891 217 R CB 1.571 31.827 30.300 -0.073 0.000 1.188 217 R HN 0.172 nan 8.270 nan 0.000 0.450 218 E N 0.802 121.039 120.200 0.061 0.000 2.846 218 E HA 0.044 4.395 4.350 0.001 0.000 0.211 218 E C -0.673 176.002 176.600 0.124 0.000 0.975 218 E CA -0.294 56.168 56.400 0.103 0.000 1.211 218 E CB 0.449 30.185 29.700 0.059 0.000 1.052 218 E HN 0.648 nan 8.360 nan 0.000 0.487 219 E N 1.736 122.008 120.200 0.120 0.000 2.415 219 E HA 0.100 4.450 4.350 0.001 0.000 0.262 219 E C 0.230 176.962 176.600 0.221 0.000 1.038 219 E CA 0.057 56.526 56.400 0.115 0.000 0.921 219 E CB 0.467 30.186 29.700 0.032 0.000 0.950 219 E HN 0.145 nan 8.360 nan 0.000 0.438 220 T N -0.262 114.377 114.554 0.142 0.000 2.847 220 T HA 0.033 4.384 4.350 0.001 0.000 0.279 220 T C 0.349 175.165 174.700 0.193 0.000 0.984 220 T CA -0.704 61.480 62.100 0.139 0.000 0.988 220 T CB 0.849 69.771 68.868 0.091 0.000 1.040 220 T HN 0.820 nan 8.240 nan 0.000 0.528 221 W N 1.085 122.358 121.300 -0.044 0.000 2.379 221 W HA -0.106 4.555 4.660 0.002 0.000 0.307 221 W C 2.764 179.317 176.519 0.057 0.000 1.200 221 W CA 2.422 59.754 57.345 -0.021 0.000 1.297 221 W CB -0.731 28.610 29.460 -0.200 0.000 1.140 221 W HN 0.873 nan 8.180 nan 0.000 0.507 222 S N -0.299 115.495 115.700 0.157 0.000 2.383 222 S HA -0.243 4.227 4.470 0.001 0.000 0.229 222 S C 1.504 176.044 174.600 -0.100 0.000 1.030 222 S CA 1.735 59.922 58.200 -0.023 0.000 1.002 222 S CB -0.828 62.453 63.200 0.136 0.000 0.829 222 S HN 0.240 nan 8.310 nan 0.000 0.467 223 D N 1.264 121.640 120.400 -0.041 0.000 2.117 223 D HA -0.071 4.570 4.640 0.001 0.000 0.198 223 D C 2.147 178.368 176.300 -0.130 0.000 0.982 223 D CA 1.211 55.169 54.000 -0.070 0.000 0.828 223 D CB -0.541 40.239 40.800 -0.033 0.000 0.967 223 D HN 0.643 nan 8.370 nan 0.000 0.464 224 Q N 0.262 120.004 119.800 -0.096 0.000 2.020 224 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 224 Q C 2.425 178.363 176.000 -0.103 0.000 0.982 224 Q CA 1.549 57.316 55.803 -0.059 0.000 0.838 224 Q CB -0.087 28.711 28.738 0.101 0.000 0.899 224 Q HN 0.392 nan 8.270 nan 0.000 0.423 225 I N -1.516 118.877 120.570 -0.296 0.000 2.286 225 I HA -0.232 3.939 4.170 0.001 0.000 0.248 225 I C 1.981 177.985 176.117 -0.189 0.000 1.115 225 I CA 1.421 62.530 61.300 -0.317 0.000 1.392 225 I CB -0.485 37.087 38.000 -0.713 0.000 1.065 225 I HN 0.134 nan 8.210 nan 0.000 0.418 226 L N 0.854 121.956 121.223 -0.202 0.000 2.072 226 L HA -0.134 4.206 4.340 0.001 0.000 0.205 226 L C 2.677 179.455 176.870 -0.154 0.000 1.079 226 L CA 1.689 56.446 54.840 -0.138 0.000 0.752 226 L CB -1.002 40.991 42.059 -0.110 0.000 0.906 226 L HN 0.511 nan 8.230 nan 0.000 0.436 227 N N 0.380 118.928 118.700 -0.254 0.000 2.069 227 N HA -0.160 4.581 4.740 0.001 0.000 0.191 227 N C 0.798 176.047 175.510 -0.434 0.000 1.031 227 N CA 0.973 53.776 53.050 -0.413 0.000 0.852 227 N CB 0.036 38.121 38.487 -0.670 0.000 1.018 227 N HN 0.033 nan 8.380 nan 0.000 0.423 231 Q N 0.230 120.060 119.800 0.050 0.000 2.430 231 Q HA 0.479 4.820 4.340 0.001 0.000 0.253 231 Q C -0.539 175.517 176.000 0.094 0.000 0.945 231 Q CA 0.695 56.544 55.803 0.077 0.000 0.964 231 Q CB 1.446 30.258 28.738 0.124 0.000 1.460 231 Q HN 1.612 nan 8.270 nan 0.000 0.428 232 K N 3.085 123.534 120.400 0.081 0.000 3.730 232 K HA -0.130 4.190 4.320 0.001 0.000 0.276 232 K C -1.879 174.777 176.600 0.094 0.000 0.904 232 K CA 1.210 57.548 56.287 0.085 0.000 0.741 232 K CB -2.240 30.312 32.500 0.087 0.000 1.542 232 K HN 0.688 nan 8.250 nan 0.000 0.446 233 P HA -0.141 nan 4.420 nan 0.000 0.230 233 P C 0.010 177.362 177.300 0.086 0.000 1.158 233 P CA 0.598 63.745 63.100 0.077 0.000 0.769 233 P CB -0.025 31.712 31.700 0.061 0.000 0.807 234 R N -0.715 119.862 120.500 0.130 0.000 3.422 234 R HA -0.125 4.215 4.340 0.001 0.000 0.267 234 R C 1.276 177.613 176.300 0.062 0.000 1.074 234 R CA 0.702 56.905 56.100 0.171 0.000 0.718 234 R CB -2.984 27.386 30.300 0.117 0.000 1.157 234 R HN 0.423 nan 8.270 nan 0.000 0.440 235 T N -2.608 112.011 114.554 0.108 0.000 2.803 235 T HA -0.287 4.063 4.350 0.001 0.000 0.269 235 T C 1.693 176.425 174.700 0.053 0.000 1.052 235 T CA 1.544 63.682 62.100 0.065 0.000 1.136 235 T CB -0.400 68.515 68.868 0.078 0.000 0.864 235 T HN 0.652 nan 8.240 nan 0.000 0.467 236 Y N 1.826 122.153 120.300 0.045 0.000 2.298 236 Y HA 0.041 4.592 4.550 0.001 0.000 0.287 236 Y C 1.951 177.913 175.900 0.103 0.000 1.164 236 Y CA 0.532 58.668 58.100 0.060 0.000 1.229 236 Y CB -0.911 37.569 38.460 0.034 0.000 0.977 236 Y HN 0.190 nan 8.280 nan 0.000 0.538 237 L N 0.707 121.494 121.223 -0.726 0.000 2.191 237 L HA -0.213 4.127 4.340 0.001 0.000 0.212 237 L C 2.006 178.784 176.870 -0.153 0.000 1.103 237 L CA 1.148 55.695 54.840 -0.488 0.000 0.769 237 L CB -0.683 41.129 42.059 -0.412 0.000 0.908 237 L HN 0.306 nan 8.230 nan 0.000 0.438 238 N N 0.277 118.921 118.700 -0.093 0.000 2.061 238 N HA -0.205 4.536 4.740 0.001 0.000 0.193 238 N C 1.420 176.908 175.510 -0.036 0.000 1.030 238 N CA 1.692 54.714 53.050 -0.047 0.000 0.856 238 N CB -0.297 38.181 38.487 -0.014 0.000 1.023 238 N HN 0.374 nan 8.380 nan 0.000 0.424 239 D N -1.142 119.263 120.400 0.009 0.000 2.216 239 D HA -0.051 4.590 4.640 0.001 0.000 0.208 239 D C 1.813 178.136 176.300 0.039 0.000 0.960 239 D CA 0.251 54.268 54.000 0.028 0.000 0.861 239 D CB -0.388 40.453 40.800 0.068 0.000 0.985 239 D HN 0.252 nan 8.370 nan 0.000 0.493 240 Y N 2.513 122.807 120.300 -0.010 0.000 2.181 240 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 240 Y C 2.280 178.181 175.900 0.002 0.000 1.146 240 Y CA 1.509 59.628 58.100 0.031 0.000 1.164 240 Y CB -0.263 38.261 38.460 0.107 0.000 0.982 240 Y HN -0.107 nan 8.280 nan 0.000 0.515 241 V N -1.212 118.673 119.914 -0.048 0.000 2.407 241 V HA -0.274 3.847 4.120 0.001 0.000 0.248 241 V C 2.048 178.081 176.094 -0.102 0.000 1.055 241 V CA 2.254 64.494 62.300 -0.100 0.000 1.049 241 V CB -0.790 30.926 31.823 -0.179 0.000 0.662 241 V HN 0.328 nan 8.190 nan 0.000 0.455 242 K N 0.362 120.688 120.400 -0.124 0.000 2.097 242 K HA -0.193 4.128 4.320 0.001 0.000 0.206 242 K C 2.337 178.865 176.600 -0.120 0.000 1.049 242 K CA 1.856 58.083 56.287 -0.100 0.000 0.933 242 K CB -0.284 32.168 32.500 -0.081 0.000 0.717 242 K HN 0.713 nan 8.250 nan 0.000 0.442 243 E N 1.058 121.151 120.200 -0.178 0.000 2.153 243 E HA -0.177 4.173 4.350 0.001 0.000 0.194 243 E C 1.225 177.672 176.600 -0.255 0.000 0.988 243 E CA 1.031 57.302 56.400 -0.215 0.000 0.811 243 E CB 0.301 29.837 29.700 -0.273 0.000 0.746 243 E HN 0.043 nan 8.360 nan 0.000 0.466 244 K N -0.782 119.455 120.400 -0.272 0.000 2.444 244 K HA 0.060 4.381 4.320 0.001 0.000 0.193 244 K C 0.828 177.339 176.600 -0.150 0.000 1.024 244 K CA 0.767 56.962 56.287 -0.152 0.000 1.077 244 K CB 0.964 33.442 32.500 -0.036 0.000 0.833 244 K HN 0.297 nan 8.250 nan 0.000 0.517 245 G N 1.266 109.954 108.800 -0.187 0.000 2.140 245 G HA2 -0.223 3.738 3.960 0.001 0.000 0.211 245 G HA3 -0.223 3.738 3.960 0.001 0.000 0.211 245 G C -0.277 174.448 174.900 -0.292 0.000 1.013 245 G CA -0.435 44.484 45.100 -0.302 0.000 0.705 245 G HN 0.184 nan 8.290 nan 0.000 0.508 246 F N -0.899 119.009 119.950 -0.070 0.000 2.593 246 F HA 0.662 5.189 4.527 0.001 0.000 0.320 246 F C 1.021 176.660 175.800 -0.268 0.000 1.060 246 F CA -0.504 57.442 58.000 -0.090 0.000 0.940 246 F CB 1.794 40.748 39.000 -0.077 0.000 1.268 246 F HN 0.051 nan 8.300 nan 0.000 0.475 247 N N 1.070 119.730 118.700 -0.067 0.000 2.725 247 N HA -0.243 4.498 4.740 0.001 0.000 0.249 247 N C -0.939 174.507 175.510 -0.108 0.000 1.103 247 N CA 0.476 53.410 53.050 -0.193 0.000 0.707 247 N CB -0.745 37.335 38.487 -0.679 0.000 1.043 247 N HN 0.607 nan 8.380 nan 0.000 0.553 248 K N 0.719 121.087 120.400 -0.052 0.000 2.185 248 K HA 0.445 4.765 4.320 0.001 0.000 0.271 248 K C 0.551 177.140 176.600 -0.019 0.000 1.013 248 K CA -0.391 55.872 56.287 -0.039 0.000 0.943 248 K CB 0.601 33.082 32.500 -0.032 0.000 0.998 248 K HN 0.372 nan 8.250 nan 0.000 0.468 249 N N 0.000 118.690 118.700 -0.017 0.000 1.763 249 N HA 0.000 4.741 4.740 0.001 0.000 0.220 249 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 249 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667