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 2esu_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLVDAEGNLV EQGGTYYLLP HIWAHGGGIE TAKTGNEPcP LTVVRSPNEV DATA SEQUENCE SKGEPIRISS QFLSLFIPRG SLVALGFANP PScAASPWWT VVDSPQGPAV DATA SEQUENCE KLSQQKLPEK DILVFKFEKV SHSNIHVYKL LYcQHDEEDV KcDQYIGIHR DATA SEQUENCE DRNGNRRLVV TEENPLELVL LKA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.357 176.300 0.095 0.000 2.045 6 D CA 0.000 54.045 54.000 0.075 0.000 0.868 6 D CB 0.000 40.816 40.800 0.027 0.000 0.688 7 L N 1.787 122.982 121.223 -0.046 0.000 2.261 7 L HA 0.460 4.799 4.340 -0.001 0.000 0.289 7 L C -1.010 175.733 176.870 -0.213 0.000 1.059 7 L CA -0.179 54.514 54.840 -0.245 0.000 0.816 7 L CB 0.862 42.717 42.059 -0.339 0.000 1.191 7 L HN 0.227 nan 8.230 nan 0.000 0.431 8 V N 4.056 123.890 119.914 -0.134 0.000 2.715 8 V HA 0.464 4.583 4.120 -0.001 0.000 0.310 8 V C -0.352 175.648 176.094 -0.157 0.000 1.054 8 V CA -0.930 61.216 62.300 -0.255 0.000 0.928 8 V CB 1.971 33.375 31.823 -0.697 0.000 1.007 8 V HN 0.812 nan 8.190 nan 0.000 0.437 9 D N 3.128 123.447 120.400 -0.135 0.000 2.433 9 D HA 0.369 5.009 4.640 -0.001 0.000 0.255 9 D C 1.212 177.540 176.300 0.048 0.000 1.226 9 D CA 0.012 53.996 54.000 -0.027 0.000 1.015 9 D CB 1.192 42.054 40.800 0.104 0.000 1.091 9 D HN 0.537 nan 8.370 nan 0.000 0.527 10 A N -0.192 122.693 122.820 0.108 0.000 2.032 10 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 10 A C 1.623 179.270 177.584 0.106 0.000 1.165 10 A CA 1.501 53.613 52.037 0.125 0.000 0.645 10 A CB -0.746 18.344 19.000 0.150 0.000 0.807 10 A HN 0.691 nan 8.150 nan 0.000 0.453 11 E N -1.865 118.386 120.200 0.085 0.000 2.463 11 E HA 0.331 4.680 4.350 -0.001 0.000 0.193 11 E C 0.993 177.615 176.600 0.037 0.000 1.041 11 E CA 0.211 56.650 56.400 0.065 0.000 0.879 11 E CB 0.084 29.821 29.700 0.063 0.000 0.997 11 E HN 0.708 nan 8.360 nan 0.000 0.478 12 G N 1.707 110.512 108.800 0.007 0.000 2.157 12 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.248 12 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.248 12 G C -0.096 174.735 174.900 -0.114 0.000 0.979 12 G CA -0.278 44.788 45.100 -0.057 0.000 0.650 12 G HN 0.167 nan 8.290 nan 0.000 0.529 13 N N 0.150 118.801 118.700 -0.082 0.000 2.466 13 N HA 0.572 5.311 4.740 -0.001 0.000 0.294 13 N C 0.764 176.195 175.510 -0.131 0.000 1.129 13 N CA -0.640 52.354 53.050 -0.093 0.000 0.931 13 N CB 1.177 39.652 38.487 -0.019 0.000 1.193 13 N HN 0.227 nan 8.380 nan 0.000 0.500 14 L N 0.911 122.001 121.223 -0.222 0.000 2.514 14 L HA 0.039 4.379 4.340 -0.001 0.000 0.280 14 L C 0.324 177.171 176.870 -0.038 0.000 1.223 14 L CA -0.204 54.478 54.840 -0.263 0.000 0.864 14 L CB 0.097 41.740 42.059 -0.694 0.000 1.118 14 L HN 0.103 nan 8.230 nan 0.000 0.494 15 V N 3.228 123.109 119.914 -0.055 0.000 2.555 15 V HA 0.037 4.157 4.120 -0.001 0.000 0.286 15 V C 0.461 176.687 176.094 0.220 0.000 1.044 15 V CA -0.400 61.863 62.300 -0.062 0.000 1.026 15 V CB 0.911 32.484 31.823 -0.417 0.000 0.981 15 V HN 0.702 nan 8.190 nan 0.000 0.480 16 E N 3.141 123.549 120.200 0.347 0.000 2.313 16 E HA 0.238 4.588 4.350 -0.001 0.000 0.276 16 E C -0.199 176.489 176.600 0.147 0.000 1.031 16 E CA -0.536 56.020 56.400 0.259 0.000 0.857 16 E CB 0.878 30.695 29.700 0.196 0.000 1.040 16 E HN 0.630 nan 8.360 nan 0.000 0.408 17 Q N 1.365 121.194 119.800 0.048 0.000 2.255 17 Q HA 0.106 4.446 4.340 -0.001 0.000 0.280 17 Q C 0.759 176.791 176.000 0.054 0.000 1.068 17 Q CA 1.285 57.115 55.803 0.044 0.000 0.911 17 Q CB 0.143 28.885 28.738 0.007 0.000 1.157 17 Q HN 0.782 nan 8.270 nan 0.000 0.380 18 G N 2.556 111.411 108.800 0.092 0.000 2.184 18 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.264 18 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.264 18 G C 0.358 175.312 174.900 0.089 0.000 0.975 18 G CA -0.053 45.107 45.100 0.100 0.000 0.642 18 G HN 1.045 nan 8.290 nan 0.000 0.536 19 G N -0.277 108.609 108.800 0.143 0.000 2.507 19 G HA2 0.659 4.618 3.960 -0.001 0.000 0.271 19 G HA3 0.659 4.618 3.960 -0.001 0.000 0.271 19 G C 0.368 175.337 174.900 0.114 0.000 1.189 19 G CA 0.682 45.854 45.100 0.121 0.000 0.859 19 G HN 1.265 nan 8.290 nan 0.000 0.542 20 T N -1.399 113.057 114.554 -0.163 0.000 2.795 20 T HA 0.652 5.001 4.350 -0.001 0.000 0.282 20 T C -0.990 173.380 174.700 -0.550 0.000 0.980 20 T CA -0.476 61.499 62.100 -0.208 0.000 1.012 20 T CB 1.055 69.788 68.868 -0.224 0.000 0.936 20 T HN 0.388 nan 8.240 nan 0.000 0.457 21 Y N 0.140 120.314 120.300 -0.211 0.000 2.581 21 Y HA 0.504 5.053 4.550 -0.000 0.000 0.345 21 Y C -0.701 175.074 175.900 -0.208 0.000 1.036 21 Y CA -1.711 56.260 58.100 -0.216 0.000 1.042 21 Y CB 1.729 40.126 38.460 -0.104 0.000 1.289 21 Y HN 0.672 nan 8.280 nan 0.000 0.471 22 Y N 1.660 122.076 120.300 0.193 0.000 2.320 22 Y HA 0.471 5.020 4.550 -0.001 0.000 0.334 22 Y C -0.685 175.325 175.900 0.185 0.000 1.055 22 Y CA -0.858 57.342 58.100 0.167 0.000 1.143 22 Y CB 0.902 39.438 38.460 0.127 0.000 1.193 22 Y HN 0.256 nan 8.280 nan 0.000 0.477 23 L N 5.528 126.960 121.223 0.348 0.000 2.272 23 L HA 0.357 4.697 4.340 -0.001 0.000 0.284 23 L C -0.626 176.407 176.870 0.273 0.000 1.045 23 L CA -0.009 55.000 54.840 0.282 0.000 0.842 23 L CB 0.001 42.238 42.059 0.296 0.000 1.224 23 L HN 0.471 nan 8.230 nan 0.000 0.430 24 L N 5.044 126.416 121.223 0.249 0.000 2.334 24 L HA 0.679 5.019 4.340 -0.001 0.000 0.272 24 L C -2.095 174.915 176.870 0.233 0.000 1.020 24 L CA -2.021 52.954 54.840 0.225 0.000 0.812 24 L CB 1.636 43.820 42.059 0.208 0.000 1.264 24 L HN 0.336 nan 8.230 nan 0.000 0.439 25 P HA 0.002 nan 4.420 nan 0.000 0.274 25 P C 0.002 177.448 177.300 0.242 0.000 1.231 25 P CA -0.082 63.162 63.100 0.241 0.000 0.790 25 P CB 0.925 32.772 31.700 0.245 0.000 0.951 26 H N 1.931 121.052 119.070 0.085 0.000 2.299 26 H HA -0.012 4.544 4.556 -0.001 0.000 0.302 26 H C 0.368 175.617 175.328 -0.132 0.000 1.078 26 H CA 0.592 56.641 56.048 0.003 0.000 1.323 26 H CB 0.207 29.955 29.762 -0.023 0.000 1.381 26 H HN 0.175 nan 8.280 nan 0.000 0.498 27 I N 1.957 122.298 120.570 -0.382 0.000 2.379 27 I HA -0.188 3.982 4.170 -0.001 0.000 0.290 27 I C 0.641 176.592 176.117 -0.277 0.000 1.063 27 I CA -0.215 60.689 61.300 -0.661 0.000 1.351 27 I CB 0.232 37.599 38.000 -1.056 0.000 1.410 27 I HN 0.533 nan 8.210 nan 0.000 0.505 28 W N 4.950 126.156 121.300 -0.156 0.000 2.325 28 W HA -0.209 4.452 4.660 0.000 0.000 0.299 28 W C 2.095 178.596 176.519 -0.030 0.000 1.215 28 W CA 1.147 58.456 57.345 -0.059 0.000 1.244 28 W CB -1.232 28.202 29.460 -0.044 0.000 1.140 28 W HN 0.660 nan 8.180 nan 0.000 0.523 29 A N -0.699 122.204 122.820 0.139 0.000 2.172 29 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 29 A C 1.544 179.261 177.584 0.222 0.000 1.154 29 A CA 1.070 53.193 52.037 0.143 0.000 0.701 29 A CB -1.291 17.765 19.000 0.094 0.000 0.789 29 A HN 0.497 nan 8.150 nan 0.000 0.465 30 H N -1.037 118.073 119.070 0.067 0.000 2.555 30 H HA 0.294 4.850 4.556 -0.001 0.000 0.269 30 H C 1.298 176.668 175.328 0.069 0.000 0.988 30 H CA -0.165 55.917 56.048 0.057 0.000 1.178 30 H CB 0.199 29.993 29.762 0.054 0.000 1.373 30 H HN 0.663 nan 8.280 nan 0.000 0.588 31 G N -0.719 108.200 108.800 0.198 0.000 2.298 31 G HA2 0.050 4.009 3.960 -0.001 0.000 0.309 31 G HA3 0.050 4.009 3.960 -0.001 0.000 0.309 31 G C -0.104 174.872 174.900 0.126 0.000 1.279 31 G CA -0.614 44.566 45.100 0.135 0.000 1.042 31 G HN 0.391 nan 8.290 nan 0.000 0.480 32 G N -0.967 107.891 108.800 0.098 0.000 2.736 32 G HA2 0.814 4.774 3.960 -0.001 0.000 0.229 32 G HA3 0.814 4.774 3.960 -0.001 0.000 0.229 32 G C 0.858 175.826 174.900 0.113 0.000 1.380 32 G CA 0.520 45.672 45.100 0.085 0.000 1.040 32 G HN 1.732 nan 8.290 nan 0.000 0.568 33 G N -1.415 107.448 108.800 0.106 0.000 2.553 33 G HA2 0.431 4.390 3.960 -0.001 0.000 0.278 33 G HA3 0.431 4.390 3.960 -0.001 0.000 0.278 33 G C -0.235 174.777 174.900 0.187 0.000 1.349 33 G CA -0.531 44.668 45.100 0.166 0.000 1.037 33 G HN 0.369 nan 8.290 nan 0.000 0.508 34 I N 0.723 121.451 120.570 0.264 0.000 2.385 34 I HA 0.387 4.556 4.170 -0.001 0.000 0.294 34 I C 0.454 176.786 176.117 0.359 0.000 0.988 34 I CA -0.222 61.249 61.300 0.286 0.000 1.265 34 I CB 0.796 39.014 38.000 0.365 0.000 1.388 34 I HN 0.897 nan 8.210 nan 0.000 0.480 35 E N 3.397 123.745 120.200 0.247 0.000 2.233 35 E HA 0.604 4.953 4.350 -0.001 0.000 0.223 35 E C -1.011 175.546 176.600 -0.071 0.000 1.048 35 E CA -0.826 55.637 56.400 0.105 0.000 0.883 35 E CB 1.394 31.105 29.700 0.018 0.000 1.925 35 E HN 0.477 nan 8.360 nan 0.000 0.460 36 T N -1.829 112.577 114.554 -0.247 0.000 2.930 36 T HA 0.871 5.220 4.350 -0.001 0.000 0.290 36 T C -0.583 174.036 174.700 -0.134 0.000 1.052 36 T CA -0.426 61.533 62.100 -0.235 0.000 1.017 36 T CB 1.713 70.352 68.868 -0.381 0.000 1.137 36 T HN 0.882 nan 8.240 nan 0.000 0.511 37 A N 0.951 123.710 122.820 -0.101 0.000 2.594 37 A HA 0.731 5.051 4.320 -0.001 0.000 0.295 37 A C -0.963 176.588 177.584 -0.056 0.000 1.071 37 A CA -1.050 50.946 52.037 -0.068 0.000 0.685 37 A CB 1.610 20.580 19.000 -0.050 0.000 1.285 37 A HN 1.000 nan 8.150 nan 0.000 0.405 38 K N 1.385 121.759 120.400 -0.044 0.000 2.253 38 K HA 0.580 4.900 4.320 -0.001 0.000 0.277 38 K C -0.154 176.432 176.600 -0.023 0.000 1.053 38 K CA 0.186 56.453 56.287 -0.032 0.000 0.892 38 K CB 0.674 33.157 32.500 -0.029 0.000 1.102 38 K HN 0.915 nan 8.250 nan 0.000 0.469 39 T N 0.614 115.158 114.554 -0.017 0.000 2.907 39 T HA 0.706 5.056 4.350 -0.001 0.000 0.290 39 T C 0.777 175.474 174.700 -0.004 0.000 1.066 39 T CA -0.137 61.958 62.100 -0.010 0.000 1.012 39 T CB 1.511 70.376 68.868 -0.007 0.000 1.184 39 T HN 0.756 nan 8.240 nan 0.000 0.522 40 G N 2.083 110.883 108.800 -0.000 0.000 2.634 40 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.309 40 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.309 40 G C 0.344 175.244 174.900 0.001 0.000 1.265 40 G CA 0.674 45.776 45.100 0.002 0.000 0.998 40 G HN 1.045 nan 8.290 nan 0.000 0.551 41 N N 1.780 120.482 118.700 0.002 0.000 2.251 41 N HA 0.298 5.037 4.740 -0.001 0.000 0.217 41 N C -0.089 175.422 175.510 0.002 0.000 1.124 41 N CA 0.064 53.115 53.050 0.002 0.000 0.843 41 N CB 0.464 38.953 38.487 0.004 0.000 1.024 41 N HN 0.621 nan 8.380 nan 0.000 0.501 42 E N 1.100 121.300 120.200 0.001 0.000 2.452 42 E HA -0.030 4.319 4.350 -0.001 0.000 0.261 42 E C -1.545 175.053 176.600 -0.002 0.000 0.987 42 E CA -1.239 55.161 56.400 0.000 0.000 0.926 42 E CB 0.629 30.327 29.700 -0.003 0.000 0.934 42 E HN 0.165 nan 8.360 nan 0.000 0.452 43 P HA -0.070 nan 4.420 nan 0.000 0.222 43 P C 0.002 177.298 177.300 -0.007 0.000 1.153 43 P CA 0.652 63.751 63.100 -0.002 0.000 0.798 43 P CB 0.196 31.898 31.700 0.002 0.000 0.796 44 c N -6.275 112.319 118.600 -0.011 0.000 3.336 44 c HA 0.625 5.195 4.570 -0.001 0.000 0.339 44 c C -2.940 171.132 174.090 -0.030 0.000 1.468 44 c CA -2.853 53.464 56.329 -0.021 0.000 1.287 44 c CB 0.922 43.420 42.510 -0.020 0.000 1.682 44 c HN -0.168 nan 8.230 nan 0.000 0.451 45 P HA 0.294 nan 4.420 nan 0.000 0.263 45 P C 0.045 177.304 177.300 -0.068 0.000 1.276 45 P CA 0.579 63.638 63.100 -0.069 0.000 0.986 45 P CB -0.210 31.428 31.700 -0.104 0.000 1.105 46 L N 1.476 122.676 121.223 -0.038 0.000 2.906 46 L HA 0.172 4.511 4.340 -0.001 0.000 0.255 46 L C 0.425 177.287 176.870 -0.013 0.000 1.166 46 L CA 0.240 55.074 54.840 -0.010 0.000 0.977 46 L CB 0.352 42.419 42.059 0.013 0.000 1.313 46 L HN 0.168 nan 8.230 nan 0.000 0.549 47 T N 0.892 115.422 114.554 -0.039 0.000 2.767 47 T HA 0.357 4.707 4.350 -0.001 0.000 0.288 47 T C 0.104 174.756 174.700 -0.080 0.000 0.963 47 T CA -0.223 61.849 62.100 -0.048 0.000 1.019 47 T CB 2.367 71.213 68.868 -0.037 0.000 0.923 47 T HN -0.250 nan 8.240 nan 0.000 0.468 48 V N 5.365 125.203 119.914 -0.127 0.000 2.432 48 V HA 0.485 4.605 4.120 -0.001 0.000 0.271 48 V C 0.453 176.455 176.094 -0.152 0.000 1.046 48 V CA -0.322 61.854 62.300 -0.207 0.000 0.945 48 V CB 0.477 31.951 31.823 -0.582 0.000 0.992 48 V HN 0.778 nan 8.190 nan 0.000 0.471 49 V N 2.978 122.843 119.914 -0.083 0.000 3.160 49 V HA 0.706 4.826 4.120 -0.001 0.000 0.310 49 V C -0.457 175.641 176.094 0.007 0.000 1.181 49 V CA -1.384 60.891 62.300 -0.041 0.000 1.047 49 V CB 2.119 33.923 31.823 -0.031 0.000 1.068 49 V HN 0.805 nan 8.190 nan 0.000 0.441 50 R N 1.687 122.201 120.500 0.023 0.000 2.265 50 R HA 0.546 4.886 4.340 -0.001 0.000 0.319 50 R C 0.392 176.719 176.300 0.045 0.000 1.006 50 R CA 0.171 56.307 56.100 0.059 0.000 0.880 50 R CB 1.225 31.566 30.300 0.068 0.000 1.077 50 R HN 1.165 nan 8.270 nan 0.000 0.454 51 S N 4.250 119.985 115.700 0.058 0.000 2.553 51 S HA -0.010 4.460 4.470 -0.001 0.000 0.293 51 S C -1.372 173.244 174.600 0.027 0.000 1.296 51 S CA -0.851 57.372 58.200 0.038 0.000 1.046 51 S CB 0.597 63.824 63.200 0.045 0.000 0.810 51 S HN 0.699 nan 8.310 nan 0.000 0.505 52 P HA 0.165 nan 4.420 nan 0.000 0.257 52 P C -0.823 176.483 177.300 0.010 0.000 1.281 52 P CA 0.068 63.172 63.100 0.007 0.000 0.826 52 P CB -0.034 31.664 31.700 -0.004 0.000 1.237 53 N N 0.778 119.486 118.700 0.014 0.000 2.491 53 N HA 0.113 4.853 4.740 -0.001 0.000 0.274 53 N C 0.515 176.036 175.510 0.018 0.000 1.023 53 N CA -0.361 52.695 53.050 0.010 0.000 0.902 53 N CB 1.740 40.227 38.487 -0.000 0.000 1.267 53 N HN -0.068 nan 8.380 nan 0.000 0.503 54 E N 0.377 120.592 120.200 0.024 0.000 2.267 54 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 54 E C 1.466 178.075 176.600 0.015 0.000 0.998 54 E CA 0.731 57.153 56.400 0.037 0.000 0.830 54 E CB 0.363 30.091 29.700 0.046 0.000 0.751 54 E HN 0.282 nan 8.360 nan 0.000 0.491 55 V N 0.009 119.919 119.914 -0.008 0.000 3.235 55 V HA 0.012 4.132 4.120 -0.001 0.000 0.259 55 V C 0.764 176.829 176.094 -0.048 0.000 1.133 55 V CA 0.345 62.625 62.300 -0.034 0.000 1.128 55 V CB 0.535 32.335 31.823 -0.039 0.000 0.757 55 V HN 0.111 nan 8.190 nan 0.000 0.469 56 S N 0.021 115.701 115.700 -0.033 0.000 2.548 56 S HA 0.172 4.642 4.470 -0.001 0.000 0.277 56 S C 0.925 175.482 174.600 -0.071 0.000 1.315 56 S CA -0.255 57.914 58.200 -0.052 0.000 1.050 56 S CB 0.886 64.073 63.200 -0.022 0.000 0.918 56 S HN 0.553 nan 8.310 nan 0.000 0.497 57 K N 3.249 123.544 120.400 -0.176 0.000 2.444 57 K HA 0.205 4.525 4.320 -0.001 0.000 0.193 57 K C 1.296 177.834 176.600 -0.103 0.000 1.024 57 K CA 0.401 56.514 56.287 -0.290 0.000 1.077 57 K CB -0.313 31.668 32.500 -0.865 0.000 0.833 57 K HN 0.935 nan 8.250 nan 0.000 0.517 58 G N 1.831 110.629 108.800 -0.004 0.000 2.598 58 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 58 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 58 G C -0.802 174.253 174.900 0.258 0.000 1.302 58 G CA -0.593 44.590 45.100 0.138 0.000 0.903 58 G HN 0.163 nan 8.290 nan 0.000 0.575 59 E N 2.050 122.462 120.200 0.353 0.000 2.313 59 E HA 0.415 4.764 4.350 -0.001 0.000 0.272 59 E C -1.974 174.897 176.600 0.451 0.000 1.038 59 E CA -1.431 55.211 56.400 0.404 0.000 0.863 59 E CB 1.323 31.294 29.700 0.452 0.000 1.060 59 E HN 0.382 nan 8.360 nan 0.000 0.402 60 P HA 0.179 nan 4.420 nan 0.000 0.276 60 P C -0.397 176.940 177.300 0.061 0.000 1.243 60 P CA -0.108 62.970 63.100 -0.037 0.000 0.768 60 P CB 0.622 32.239 31.700 -0.138 0.000 0.856 61 I N 3.561 124.137 120.570 0.009 0.000 2.354 61 I HA 0.355 4.524 4.170 -0.001 0.000 0.292 61 I C 1.037 177.119 176.117 -0.058 0.000 0.989 61 I CA -0.881 60.392 61.300 -0.044 0.000 1.188 61 I CB 1.353 39.310 38.000 -0.070 0.000 1.342 61 I HN 0.350 nan 8.210 nan 0.000 0.457 62 R N 6.761 127.188 120.500 -0.121 0.000 2.298 62 R HA 0.554 4.893 4.340 -0.001 0.000 0.310 62 R C -1.041 175.267 176.300 0.013 0.000 1.068 62 R CA -0.319 55.754 56.100 -0.045 0.000 0.957 62 R CB 0.679 30.905 30.300 -0.124 0.000 1.003 62 R HN 0.557 nan 8.270 nan 0.000 0.454 63 I N 3.254 123.880 120.570 0.094 0.000 2.389 63 I HA 0.248 4.417 4.170 -0.001 0.000 0.288 63 I C -0.564 175.618 176.117 0.109 0.000 0.999 63 I CA -0.455 60.890 61.300 0.075 0.000 1.129 63 I CB 2.049 40.050 38.000 0.002 0.000 1.288 63 I HN 0.564 nan 8.210 nan 0.000 0.444 64 S N 3.487 119.249 115.700 0.104 0.000 2.536 64 S HA 0.564 5.034 4.470 -0.001 0.000 0.287 64 S C -0.283 174.288 174.600 -0.048 0.000 1.101 64 S CA -0.754 57.472 58.200 0.043 0.000 0.950 64 S CB 2.164 65.402 63.200 0.063 0.000 1.056 64 S HN 0.745 nan 8.310 nan 0.000 0.481 65 S N 1.184 116.859 115.700 -0.042 0.000 2.758 65 S HA 0.332 4.802 4.470 -0.001 0.000 0.292 65 S C 0.661 175.123 174.600 -0.230 0.000 1.131 65 S CA -0.732 57.409 58.200 -0.099 0.000 0.997 65 S CB 0.725 63.950 63.200 0.040 0.000 1.111 65 S HN 0.801 nan 8.310 nan 0.000 0.552 66 Q N -0.588 118.927 119.800 -0.475 0.000 2.415 66 Q HA 0.264 4.604 4.340 -0.001 0.000 0.206 66 Q C -1.030 174.616 176.000 -0.589 0.000 0.946 66 Q CA 0.122 55.585 55.803 -0.568 0.000 0.951 66 Q CB -0.543 27.791 28.738 -0.674 0.000 1.026 66 Q HN 0.552 nan 8.270 nan 0.000 0.510 67 F N 0.699 120.625 119.950 -0.039 0.000 2.470 67 F HA 0.423 4.949 4.527 -0.001 0.000 0.329 67 F C -0.148 175.637 175.800 -0.026 0.000 1.072 67 F CA -1.653 56.330 58.000 -0.028 0.000 0.989 67 F CB 1.147 40.136 39.000 -0.017 0.000 1.193 67 F HN -0.119 nan 8.300 nan 0.000 0.481 68 L N 2.569 123.906 121.223 0.190 0.000 2.363 68 L HA 0.414 4.754 4.340 -0.001 0.000 0.286 68 L C 0.149 177.063 176.870 0.074 0.000 1.106 68 L CA 0.164 55.055 54.840 0.086 0.000 0.859 68 L CB 0.081 42.174 42.059 0.057 0.000 1.223 68 L HN 0.666 nan 8.230 nan 0.000 0.446 69 S N 1.979 117.706 115.700 0.045 0.000 2.588 69 S HA 0.491 4.961 4.470 -0.001 0.000 0.269 69 S C 0.543 175.091 174.600 -0.087 0.000 1.157 69 S CA -0.717 57.486 58.200 0.006 0.000 0.824 69 S CB 1.303 64.543 63.200 0.065 0.000 1.126 69 S HN 0.519 nan 8.310 nan 0.000 0.464 70 L N 1.138 122.229 121.223 -0.219 0.000 2.179 70 L HA 0.299 4.638 4.340 -0.001 0.000 0.208 70 L C -0.266 176.174 176.870 -0.717 0.000 1.096 70 L CA 0.870 55.387 54.840 -0.539 0.000 0.779 70 L CB -0.118 41.440 42.059 -0.835 0.000 0.922 70 L HN 0.504 nan 8.230 nan 0.000 0.443 71 F N -1.224 118.741 119.950 0.024 0.000 2.593 71 F HA 0.422 4.948 4.527 -0.001 0.000 0.320 71 F C 0.244 176.056 175.800 0.020 0.000 1.060 71 F CA -1.325 56.684 58.000 0.015 0.000 0.940 71 F CB 1.188 40.186 39.000 -0.003 0.000 1.268 71 F HN -0.344 nan 8.300 nan 0.000 0.475 72 I N 3.003 123.694 120.570 0.203 0.000 2.664 72 I HA 0.087 4.257 4.170 -0.001 0.000 0.284 72 I C -2.171 174.024 176.117 0.129 0.000 1.154 72 I CA -1.974 59.402 61.300 0.127 0.000 1.402 72 I CB -0.620 37.410 38.000 0.050 0.000 1.395 72 I HN 0.206 nan 8.210 nan 0.000 0.545 73 P HA 0.082 nan 4.420 nan 0.000 0.269 73 P C 0.103 177.447 177.300 0.074 0.000 1.215 73 P CA -0.450 62.704 63.100 0.090 0.000 0.780 73 P CB 0.461 32.191 31.700 0.050 0.000 0.898 74 R N 2.282 122.802 120.500 0.034 0.000 2.480 74 R HA 0.187 4.527 4.340 -0.001 0.000 0.303 74 R C 0.978 177.310 176.300 0.054 0.000 0.985 74 R CA 1.114 57.237 56.100 0.038 0.000 1.051 74 R CB -1.135 29.176 30.300 0.018 0.000 0.935 74 R HN 0.824 nan 8.270 nan 0.000 0.410 75 G N 3.090 111.934 108.800 0.074 0.000 2.168 75 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.257 75 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.257 75 G C -0.040 174.916 174.900 0.094 0.000 0.997 75 G CA 0.558 45.705 45.100 0.078 0.000 0.708 75 G HN 0.825 nan 8.290 nan 0.000 0.520 76 S N -0.876 114.903 115.700 0.131 0.000 2.632 76 S HA 0.777 5.247 4.470 -0.001 0.000 0.271 76 S C 0.529 175.171 174.600 0.071 0.000 1.260 76 S CA -0.982 57.326 58.200 0.179 0.000 1.010 76 S CB 1.956 65.364 63.200 0.345 0.000 0.965 76 S HN 0.545 nan 8.310 nan 0.000 0.534 77 L N 1.445 122.669 121.223 0.001 0.000 2.453 77 L HA 0.594 4.933 4.340 -0.001 0.000 0.261 77 L C 0.070 176.895 176.870 -0.074 0.000 1.179 77 L CA -0.634 54.165 54.840 -0.068 0.000 0.813 77 L CB 1.040 43.021 42.059 -0.129 0.000 1.110 77 L HN 0.742 nan 8.230 nan 0.000 0.466 78 V N -0.934 118.942 119.914 -0.063 0.000 3.078 78 V HA 0.949 5.068 4.120 -0.001 0.000 0.311 78 V C -0.592 175.488 176.094 -0.023 0.000 1.138 78 V CA -0.811 61.460 62.300 -0.049 0.000 1.007 78 V CB 1.707 33.537 31.823 0.011 0.000 1.045 78 V HN 0.820 nan 8.190 nan 0.000 0.432 79 A N 2.897 125.672 122.820 -0.075 0.000 2.340 79 A HA 0.956 5.275 4.320 -0.001 0.000 0.331 79 A C -0.852 176.762 177.584 0.050 0.000 1.140 79 A CA -0.813 51.188 52.037 -0.059 0.000 0.801 79 A CB 1.269 19.958 19.000 -0.519 0.000 1.234 79 A HN 1.037 nan 8.150 nan 0.000 0.469 80 L N 1.383 122.612 121.223 0.010 0.000 2.386 80 L HA 0.787 5.127 4.340 -0.001 0.000 0.271 80 L C 0.330 176.844 176.870 -0.593 0.000 0.993 80 L CA -0.487 54.047 54.840 -0.510 0.000 0.819 80 L CB 2.479 43.685 42.059 -1.422 0.000 1.294 80 L HN 0.897 nan 8.230 nan 0.000 0.414 81 G N 1.266 109.701 108.800 -0.608 0.000 2.718 81 G HA2 0.604 4.564 3.960 -0.001 0.000 0.295 81 G HA3 0.604 4.564 3.960 -0.001 0.000 0.295 81 G C -1.488 173.133 174.900 -0.464 0.000 1.421 81 G CA -0.544 44.193 45.100 -0.605 0.000 0.902 81 G HN 0.240 nan 8.290 nan 0.000 0.501 82 F N 1.474 121.424 119.950 0.000 0.000 2.467 82 F HA 0.394 4.921 4.527 -0.001 0.000 0.362 82 F C 1.767 177.506 175.800 -0.101 0.000 1.090 82 F CA 0.196 58.217 58.000 0.035 0.000 1.202 82 F CB 1.788 40.855 39.000 0.112 0.000 1.113 82 F HN 0.598 nan 8.300 nan 0.000 0.541 83 A N 3.113 125.985 122.820 0.086 0.000 1.972 83 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 83 A C 0.820 178.414 177.584 0.017 0.000 1.169 83 A CA 1.216 53.248 52.037 -0.009 0.000 0.635 83 A CB -0.332 18.659 19.000 -0.015 0.000 0.810 83 A HN 0.709 nan 8.150 nan 0.000 0.446 84 N N 0.619 119.367 118.700 0.079 0.000 2.841 84 N HA 0.281 5.020 4.740 -0.001 0.000 0.257 84 N C -3.051 172.484 175.510 0.042 0.000 1.396 84 N CA -0.967 52.108 53.050 0.042 0.000 0.823 84 N CB 1.066 39.570 38.487 0.029 0.000 1.162 84 N HN 0.339 nan 8.380 nan 0.000 0.503 85 P HA 0.264 nan 4.420 nan 0.000 0.272 85 P C -2.410 174.874 177.300 -0.026 0.000 1.240 85 P CA -0.704 62.419 63.100 0.040 0.000 0.791 85 P CB 0.139 31.888 31.700 0.082 0.000 0.978 86 P HA 0.011 nan 4.420 nan 0.000 0.274 86 P C 1.147 178.436 177.300 -0.019 0.000 1.231 86 P CA -0.165 62.902 63.100 -0.056 0.000 0.790 86 P CB 0.467 32.120 31.700 -0.079 0.000 0.951 87 S N 0.979 116.669 115.700 -0.017 0.000 2.374 87 S HA -0.237 4.233 4.470 -0.001 0.000 0.227 87 S C 1.891 176.493 174.600 0.004 0.000 1.037 87 S CA 1.668 59.865 58.200 -0.005 0.000 1.024 87 S CB -1.754 61.442 63.200 -0.007 0.000 0.861 87 S HN 0.739 nan 8.310 nan 0.000 0.456 88 c N 1.826 120.428 118.600 0.004 0.000 2.576 88 c HA 0.722 5.291 4.570 -0.001 0.000 0.267 88 c C 1.282 175.388 174.090 0.027 0.000 1.364 88 c CA -1.027 55.309 56.329 0.013 0.000 1.723 88 c CB -2.156 40.359 42.510 0.008 0.000 1.778 88 c HN 0.663 nan 8.230 nan 0.000 0.572 89 A N 0.515 123.355 122.820 0.033 0.000 2.363 89 A HA 0.661 4.981 4.320 -0.001 0.000 0.270 89 A C 1.477 179.096 177.584 0.059 0.000 1.121 89 A CA 0.392 52.464 52.037 0.058 0.000 0.800 89 A CB 0.411 19.457 19.000 0.077 0.000 1.052 89 A HN 1.046 nan 8.150 nan 0.000 0.493 90 A N 1.889 124.754 122.820 0.075 0.000 2.014 90 A HA 0.334 4.653 4.320 -0.001 0.000 0.218 90 A C 1.275 178.911 177.584 0.086 0.000 1.163 90 A CA 1.620 53.702 52.037 0.075 0.000 0.652 90 A CB -0.452 18.598 19.000 0.084 0.000 0.808 90 A HN 1.909 nan 8.150 nan 0.000 0.449 91 S N -3.400 112.362 115.700 0.104 0.000 2.625 91 S HA 0.566 5.035 4.470 -0.001 0.000 0.271 91 S C -2.892 171.720 174.600 0.020 0.000 1.161 91 S CA -0.737 57.513 58.200 0.083 0.000 0.820 91 S CB 1.142 64.476 63.200 0.224 0.000 1.137 91 S HN -0.080 nan 8.310 nan 0.000 0.470 92 P HA 0.190 nan 4.420 nan 0.000 0.236 92 P C -0.529 176.674 177.300 -0.162 0.000 1.177 92 P CA 0.195 63.161 63.100 -0.224 0.000 0.773 92 P CB -0.121 31.292 31.700 -0.478 0.000 0.878 93 W N 0.008 121.415 121.300 0.177 0.000 2.216 93 W HA 0.143 4.803 4.660 -0.000 0.000 0.326 93 W C 0.168 176.895 176.519 0.346 0.000 1.319 93 W CA -1.010 56.440 57.345 0.176 0.000 1.213 93 W CB 0.026 29.552 29.460 0.110 0.000 1.171 93 W HN -0.062 nan 8.180 nan 0.000 0.557 94 W N 2.050 123.555 121.300 0.343 0.000 2.184 94 W HA 0.461 5.120 4.660 -0.001 0.000 0.338 94 W C 0.416 177.146 176.519 0.352 0.000 1.257 94 W CA -0.955 56.557 57.345 0.278 0.000 1.243 94 W CB 0.477 30.048 29.460 0.186 0.000 1.122 94 W HN 0.067 nan 8.180 nan 0.000 0.585 95 T N 0.446 115.293 114.554 0.489 0.000 2.843 95 T HA 0.573 4.922 4.350 -0.001 0.000 0.302 95 T C -1.629 173.188 174.700 0.196 0.000 1.232 95 T CA -0.616 61.661 62.100 0.294 0.000 1.009 95 T CB 1.227 70.217 68.868 0.203 0.000 1.254 95 T HN 0.041 nan 8.240 nan 0.000 0.504 96 V N 3.536 123.484 119.914 0.057 0.000 2.370 96 V HA 0.573 4.692 4.120 -0.001 0.000 0.283 96 V C -0.220 175.849 176.094 -0.042 0.000 1.023 96 V CA -0.534 61.718 62.300 -0.081 0.000 0.857 96 V CB 1.299 32.859 31.823 -0.438 0.000 0.985 96 V HN 0.720 nan 8.190 nan 0.000 0.443 97 V N 4.053 123.949 119.914 -0.030 0.000 2.513 97 V HA 0.422 4.542 4.120 -0.001 0.000 0.299 97 V C -0.012 176.070 176.094 -0.020 0.000 1.035 97 V CA -0.903 61.395 62.300 -0.004 0.000 0.889 97 V CB 1.868 33.700 31.823 0.016 0.000 0.988 97 V HN 0.773 nan 8.190 nan 0.000 0.440 98 D N 2.518 122.916 120.400 -0.002 0.000 2.368 98 D HA 0.494 5.134 4.640 -0.001 0.000 0.240 98 D C 0.239 176.536 176.300 -0.005 0.000 1.169 98 D CA 0.422 54.420 54.000 -0.004 0.000 0.906 98 D CB 1.632 42.440 40.800 0.013 0.000 1.187 98 D HN 0.807 nan 8.370 nan 0.000 0.435 99 S N -0.493 115.201 115.700 -0.010 0.000 2.611 99 S HA 0.380 4.850 4.470 -0.001 0.000 0.268 99 S C -2.512 172.079 174.600 -0.013 0.000 1.156 99 S CA -0.943 57.250 58.200 -0.010 0.000 0.817 99 S CB 1.560 64.751 63.200 -0.016 0.000 1.122 99 S HN 0.012 nan 8.310 nan 0.000 0.466 100 P HA -0.034 nan 4.420 nan 0.000 0.218 100 P C 0.688 177.973 177.300 -0.025 0.000 1.148 100 P CA 1.346 64.438 63.100 -0.013 0.000 0.822 100 P CB -0.012 31.682 31.700 -0.009 0.000 0.784 101 Q N -1.373 118.403 119.800 -0.039 0.000 2.360 101 Q HA 0.409 4.748 4.340 -0.001 0.000 0.202 101 Q C 0.877 176.834 176.000 -0.072 0.000 0.915 101 Q CA 0.465 56.227 55.803 -0.068 0.000 0.943 101 Q CB 0.209 28.880 28.738 -0.111 0.000 1.064 101 Q HN 0.184 nan 8.270 nan 0.000 0.511 102 G N 0.127 108.899 108.800 -0.048 0.000 2.423 102 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.684 102 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.684 102 G C -2.994 171.876 174.900 -0.050 0.000 1.309 102 G CA -1.386 43.689 45.100 -0.042 0.000 0.950 102 G HN -0.122 nan 8.290 nan 0.000 0.587 103 P HA 0.459 nan 4.420 nan 0.000 0.264 103 P C -0.053 177.180 177.300 -0.112 0.000 1.193 103 P CA 0.937 63.973 63.100 -0.107 0.000 0.763 103 P CB 1.121 32.709 31.700 -0.186 0.000 0.810 104 A N 3.145 125.910 122.820 -0.092 0.000 2.401 104 A HA 0.561 4.881 4.320 -0.001 0.000 0.310 104 A C -0.778 176.777 177.584 -0.049 0.000 1.075 104 A CA -0.696 51.305 52.037 -0.060 0.000 0.746 104 A CB 1.193 20.174 19.000 -0.031 0.000 1.277 104 A HN 0.301 nan 8.150 nan 0.000 0.425 105 V N 3.216 123.110 119.914 -0.034 0.000 2.488 105 V HA 0.376 4.495 4.120 -0.001 0.000 0.277 105 V C 0.113 176.179 176.094 -0.046 0.000 1.046 105 V CA -0.035 62.264 62.300 -0.003 0.000 0.986 105 V CB 0.384 32.182 31.823 -0.043 0.000 0.989 105 V HN 0.856 nan 8.190 nan 0.000 0.475 106 K N 4.375 124.788 120.400 0.023 0.000 2.469 106 K HA 0.663 4.983 4.320 -0.001 0.000 0.268 106 K C -1.171 175.496 176.600 0.112 0.000 1.027 106 K CA -0.855 55.449 56.287 0.027 0.000 0.893 106 K CB 2.702 35.226 32.500 0.039 0.000 1.460 106 K HN 0.345 nan 8.250 nan 0.000 0.449 107 L N 0.301 121.596 121.223 0.121 0.000 2.334 107 L HA 0.483 4.823 4.340 -0.001 0.000 0.270 107 L C 0.258 177.211 176.870 0.138 0.000 1.018 107 L CA -0.704 54.251 54.840 0.191 0.000 0.811 107 L CB 1.842 44.017 42.059 0.194 0.000 1.271 107 L HN 0.560 nan 8.230 nan 0.000 0.443 108 S N -0.497 115.293 115.700 0.149 0.000 2.566 108 S HA 0.304 4.774 4.470 -0.001 0.000 0.298 108 S C 0.070 174.726 174.600 0.094 0.000 1.083 108 S CA -0.557 57.709 58.200 0.111 0.000 0.978 108 S CB 1.890 65.161 63.200 0.119 0.000 1.073 108 S HN 0.679 nan 8.310 nan 0.000 0.491 109 Q N 0.986 120.828 119.800 0.070 0.000 2.425 109 Q HA 0.160 4.500 4.340 -0.001 0.000 0.204 109 Q C -0.042 175.993 176.000 0.059 0.000 0.933 109 Q CA 0.484 56.321 55.803 0.057 0.000 0.939 109 Q CB 0.262 29.025 28.738 0.041 0.000 1.044 109 Q HN 0.591 nan 8.270 nan 0.000 0.513 110 Q N 0.349 120.190 119.800 0.068 0.000 2.257 110 Q HA 0.293 4.633 4.340 -0.001 0.000 0.262 110 Q C -0.603 175.447 176.000 0.083 0.000 0.997 110 Q CA -0.892 54.950 55.803 0.065 0.000 0.873 110 Q CB 1.262 30.035 28.738 0.057 0.000 1.312 110 Q HN -0.200 nan 8.270 nan 0.000 0.450 111 K N 1.838 122.283 120.400 0.075 0.000 2.350 111 K HA 0.271 4.591 4.320 -0.001 0.000 0.279 111 K C -0.592 176.058 176.600 0.084 0.000 1.027 111 K CA 0.106 56.446 56.287 0.088 0.000 0.969 111 K CB 0.280 32.821 32.500 0.069 0.000 0.954 111 K HN 0.476 nan 8.250 nan 0.000 0.474 112 L N 5.044 126.330 121.223 0.105 0.000 2.325 112 L HA 0.431 4.771 4.340 -0.001 0.000 0.278 112 L C -1.718 175.176 176.870 0.039 0.000 1.023 112 L CA -1.981 52.908 54.840 0.082 0.000 0.811 112 L CB 1.427 43.556 42.059 0.116 0.000 1.249 112 L HN 0.471 nan 8.230 nan 0.000 0.431 113 P HA 0.171 nan 4.420 nan 0.000 0.277 113 P C -0.099 177.173 177.300 -0.048 0.000 1.240 113 P CA -0.489 62.601 63.100 -0.016 0.000 0.798 113 P CB 1.151 32.843 31.700 -0.015 0.000 0.979 114 E N 1.612 121.760 120.200 -0.087 0.000 2.130 114 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 114 E C 1.595 178.125 176.600 -0.117 0.000 0.998 114 E CA 1.478 57.791 56.400 -0.145 0.000 0.806 114 E CB -0.163 29.439 29.700 -0.163 0.000 0.738 114 E HN 0.625 nan 8.360 nan 0.000 0.459 115 K N 0.701 121.064 120.400 -0.061 0.000 2.360 115 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 115 K C 0.884 177.521 176.600 0.062 0.000 1.046 115 K CA 1.448 57.735 56.287 0.001 0.000 0.945 115 K CB 0.161 32.675 32.500 0.023 0.000 0.750 115 K HN -0.071 nan 8.250 nan 0.000 0.464 116 D N 0.870 121.286 120.400 0.026 0.000 2.350 116 D HA 0.081 4.721 4.640 -0.001 0.000 0.213 116 D C 1.659 177.955 176.300 -0.006 0.000 1.031 116 D CA 0.509 54.538 54.000 0.048 0.000 0.861 116 D CB 0.329 41.172 40.800 0.072 0.000 0.926 116 D HN 0.564 nan 8.370 nan 0.000 0.520 117 I N -3.830 116.699 120.570 -0.068 0.000 4.244 117 I HA 0.137 4.307 4.170 -0.001 0.000 0.318 117 I C 0.497 176.517 176.117 -0.161 0.000 1.282 117 I CA -0.120 61.137 61.300 -0.072 0.000 1.276 117 I CB 0.544 38.471 38.000 -0.121 0.000 1.183 117 I HN -0.250 nan 8.210 nan 0.000 0.431 118 L N 4.696 125.792 121.223 -0.212 0.000 2.480 118 L HA 0.249 4.588 4.340 -0.001 0.000 0.243 118 L C 0.670 177.388 176.870 -0.254 0.000 1.315 118 L CA 0.362 55.067 54.840 -0.226 0.000 1.231 118 L CB 0.582 42.498 42.059 -0.237 0.000 1.444 118 L HN 0.397 nan 8.230 nan 0.000 0.409 119 V N -2.174 117.519 119.914 -0.370 0.000 3.166 119 V HA 0.375 4.494 4.120 -0.001 0.000 0.332 119 V C 0.019 175.732 176.094 -0.635 0.000 1.434 119 V CA -0.364 61.624 62.300 -0.521 0.000 1.121 119 V CB -0.158 31.351 31.823 -0.523 0.000 1.062 119 V HN 0.131 nan 8.190 nan 0.000 0.489 120 F N 1.015 120.891 119.950 -0.123 0.000 2.556 120 F HA 0.837 5.364 4.527 -0.000 0.000 0.327 120 F C 0.067 175.713 175.800 -0.257 0.000 1.059 120 F CA -1.020 56.873 58.000 -0.178 0.000 0.953 120 F CB 2.145 41.000 39.000 -0.242 0.000 1.227 120 F HN -0.040 nan 8.300 nan 0.000 0.478 121 K N 1.656 121.998 120.400 -0.098 0.000 2.565 121 K HA 0.469 4.789 4.320 -0.001 0.000 0.251 121 K C -1.953 174.544 176.600 -0.171 0.000 0.956 121 K CA -0.512 55.695 56.287 -0.132 0.000 0.809 121 K CB 1.182 33.641 32.500 -0.069 0.000 1.267 121 K HN 0.403 nan 8.250 nan 0.000 0.438 122 F N 2.236 122.192 119.950 0.010 0.000 2.412 122 F HA 0.248 4.775 4.527 -0.000 0.000 0.348 122 F C 0.565 176.454 175.800 0.148 0.000 1.102 122 F CA -0.024 57.992 58.000 0.028 0.000 1.196 122 F CB 1.222 40.072 39.000 -0.251 0.000 1.144 122 F HN 0.465 nan 8.300 nan 0.000 0.541 123 E N 3.951 124.431 120.200 0.465 0.000 2.185 123 E HA 0.188 4.538 4.350 -0.001 0.000 0.261 123 E C -0.861 175.993 176.600 0.422 0.000 0.879 123 E CA -0.882 55.745 56.400 0.379 0.000 0.756 123 E CB 0.982 30.845 29.700 0.272 0.000 1.152 123 E HN 0.560 nan 8.360 nan 0.000 0.416 124 K N 3.414 124.023 120.400 0.348 0.000 2.448 124 K HA 0.089 4.408 4.320 -0.001 0.000 0.278 124 K C -0.191 176.391 176.600 -0.030 0.000 1.009 124 K CA -0.360 55.914 56.287 -0.022 0.000 0.995 124 K CB 0.645 33.109 32.500 -0.061 0.000 0.917 124 K HN 0.394 nan 8.250 nan 0.000 0.481 125 V N 2.234 122.069 119.914 -0.132 0.000 2.432 125 V HA 0.122 4.241 4.120 -0.001 0.000 0.275 125 V C 1.161 177.199 176.094 -0.093 0.000 1.043 125 V CA 0.063 62.327 62.300 -0.061 0.000 0.925 125 V CB 1.124 32.913 31.823 -0.056 0.000 0.985 125 V HN 0.939 nan 8.190 nan 0.000 0.466 126 S N 2.863 118.547 115.700 -0.026 0.000 2.356 126 S HA -0.207 4.262 4.470 -0.001 0.000 0.223 126 S C 1.190 175.781 174.600 -0.015 0.000 1.032 126 S CA 1.321 59.507 58.200 -0.024 0.000 1.005 126 S CB -0.829 62.383 63.200 0.020 0.000 0.867 126 S HN 0.971 nan 8.310 nan 0.000 0.449 127 H N 1.669 120.695 119.070 -0.073 0.000 3.198 127 H HA 0.660 5.216 4.556 -0.001 0.000 0.255 127 H C -0.371 174.908 175.328 -0.081 0.000 1.729 127 H CA 0.280 56.291 56.048 -0.063 0.000 1.495 127 H CB -0.567 29.175 29.762 -0.033 0.000 1.807 127 H HN 0.345 nan 8.280 nan 0.000 0.554 128 S N 2.014 117.565 115.700 -0.248 0.000 2.565 128 S HA 0.165 4.635 4.470 -0.001 0.000 0.274 128 S C 0.260 174.708 174.600 -0.254 0.000 1.144 128 S CA -0.910 57.139 58.200 -0.252 0.000 0.849 128 S CB 0.895 63.905 63.200 -0.317 0.000 1.103 128 S HN 0.624 nan 8.310 nan 0.000 0.455 129 N N 1.405 119.987 118.700 -0.197 0.000 2.395 129 N HA 0.198 4.937 4.740 -0.001 0.000 0.175 129 N C 0.927 176.340 175.510 -0.162 0.000 1.029 129 N CA 0.994 53.949 53.050 -0.159 0.000 0.897 129 N CB -0.184 38.245 38.487 -0.097 0.000 0.991 129 N HN 0.763 nan 8.380 nan 0.000 0.441 130 I N -1.935 118.534 120.570 -0.168 0.000 3.573 130 I HA 0.383 4.552 4.170 -0.001 0.000 0.285 130 I C -0.586 175.361 176.117 -0.283 0.000 1.203 130 I CA -0.893 60.335 61.300 -0.121 0.000 1.033 130 I CB 0.677 38.675 38.000 -0.004 0.000 1.348 130 I HN -0.219 nan 8.210 nan 0.000 0.525 131 H N 0.799 119.775 119.070 -0.157 0.000 2.640 131 H HA 0.621 5.176 4.556 -0.001 0.000 0.297 131 H C -0.849 174.257 175.328 -0.370 0.000 1.073 131 H CA -0.289 55.585 56.048 -0.289 0.000 1.305 131 H CB 1.128 30.810 29.762 -0.134 0.000 1.404 131 H HN 0.306 nan 8.280 nan 0.000 0.459 132 V N 4.737 124.351 119.914 -0.500 0.000 2.604 132 V HA 0.366 4.485 4.120 -0.001 0.000 0.305 132 V C -0.858 174.943 176.094 -0.488 0.000 1.043 132 V CA -0.848 61.226 62.300 -0.376 0.000 0.888 132 V CB 1.122 32.661 31.823 -0.473 0.000 0.995 132 V HN 0.653 nan 8.190 nan 0.000 0.429 133 Y N 1.999 122.335 120.300 0.060 0.000 2.477 133 Y HA 0.557 5.107 4.550 -0.001 0.000 0.347 133 Y C 0.256 176.308 175.900 0.253 0.000 0.981 133 Y CA -0.959 57.241 58.100 0.167 0.000 1.033 133 Y CB 1.941 40.529 38.460 0.212 0.000 1.245 133 Y HN 0.447 nan 8.280 nan 0.000 0.455 134 K N 1.723 122.380 120.400 0.429 0.000 2.087 134 K HA 0.519 4.839 4.320 -0.001 0.000 0.255 134 K C -1.393 175.465 176.600 0.429 0.000 0.988 134 K CA -1.015 55.515 56.287 0.406 0.000 0.915 134 K CB 1.299 34.062 32.500 0.439 0.000 1.043 134 K HN 0.418 nan 8.250 nan 0.000 0.457 135 L N 3.382 124.813 121.223 0.348 0.000 2.277 135 L HA 0.321 4.661 4.340 -0.001 0.000 0.284 135 L C -1.153 175.807 176.870 0.150 0.000 1.028 135 L CA -0.202 54.735 54.840 0.161 0.000 0.835 135 L CB 0.484 42.605 42.059 0.104 0.000 1.215 135 L HN 0.462 nan 8.230 nan 0.000 0.425 136 L N 4.744 125.976 121.223 0.014 0.000 2.395 136 L HA 0.300 4.639 4.340 -0.001 0.000 0.269 136 L C -0.886 176.029 176.870 0.076 0.000 1.133 136 L CA -0.521 54.256 54.840 -0.105 0.000 0.812 136 L CB 0.870 42.795 42.059 -0.224 0.000 1.125 136 L HN 0.554 nan 8.230 nan 0.000 0.452 137 Y N 2.156 122.407 120.300 -0.082 0.000 2.352 137 Y HA 0.420 4.970 4.550 -0.001 0.000 0.339 137 Y C -0.732 175.058 175.900 -0.184 0.000 0.992 137 Y CA -1.609 56.434 58.100 -0.096 0.000 1.100 137 Y CB 1.302 39.743 38.460 -0.032 0.000 1.192 137 Y HN 0.499 nan 8.280 nan 0.000 0.458 138 c N 7.670 125.750 118.600 -0.867 0.000 2.264 138 c HA 0.396 4.965 4.570 -0.001 0.000 0.322 138 c C -0.067 173.389 174.090 -1.056 0.000 1.210 138 c CA -0.954 54.915 56.329 -0.765 0.000 1.539 138 c CB -0.638 41.607 42.510 -0.441 0.000 2.167 138 c HN 0.878 nan 8.230 nan 0.000 0.463 139 Q N 2.182 121.397 119.800 -0.974 0.000 2.396 139 Q HA 0.292 4.632 4.340 -0.001 0.000 0.221 139 Q C -0.473 175.255 176.000 -0.452 0.000 1.025 139 Q CA -0.218 55.143 55.803 -0.736 0.000 0.946 139 Q CB 0.612 29.123 28.738 -0.378 0.000 1.224 139 Q HN 0.690 nan 8.270 nan 0.000 0.539 140 H N 1.276 120.248 119.070 -0.164 0.000 2.955 140 H HA 0.016 4.572 4.556 -0.001 0.000 0.290 140 H C -0.793 174.482 175.328 -0.090 0.000 1.047 140 H CA 0.107 56.087 56.048 -0.114 0.000 1.484 140 H CB 0.535 30.253 29.762 -0.073 0.000 1.501 140 H HN 0.755 nan 8.280 nan 0.000 0.521 141 D N 3.304 123.720 120.400 0.027 0.000 2.889 141 D HA 0.051 4.690 4.640 -0.001 0.000 0.243 141 D C 0.675 176.981 176.300 0.009 0.000 1.270 141 D CA -0.075 53.925 54.000 -0.001 0.000 0.838 141 D CB -0.011 40.773 40.800 -0.027 0.000 1.040 141 D HN 0.675 nan 8.370 nan 0.000 0.480 142 E N -0.456 119.762 120.200 0.030 0.000 4.711 142 E HA -0.378 3.972 4.350 -0.001 0.000 0.183 142 E C 1.213 177.793 176.600 -0.033 0.000 1.334 142 E CA 1.785 58.176 56.400 -0.015 0.000 2.263 142 E CB -0.825 28.863 29.700 -0.021 0.000 1.886 142 E HN 0.403 nan 8.360 nan 0.000 0.347 143 E N 1.827 122.014 120.200 -0.022 0.000 2.122 143 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 143 E C 0.641 177.229 176.600 -0.021 0.000 0.977 143 E CA 1.842 58.226 56.400 -0.027 0.000 0.820 143 E CB 0.273 29.960 29.700 -0.022 0.000 0.770 143 E HN 0.514 nan 8.360 nan 0.000 0.462 144 D N -1.251 119.141 120.400 -0.013 0.000 2.961 144 D HA 0.375 5.015 4.640 -0.001 0.000 0.257 144 D C -0.059 176.233 176.300 -0.014 0.000 1.211 144 D CA -0.455 53.535 54.000 -0.017 0.000 1.066 144 D CB 0.984 41.769 40.800 -0.025 0.000 1.291 144 D HN -0.095 nan 8.370 nan 0.000 0.629 145 V N -4.103 115.778 119.914 -0.055 0.000 3.160 145 V HA 0.768 4.888 4.120 -0.001 0.000 0.310 145 V C -1.300 174.718 176.094 -0.127 0.000 1.181 145 V CA -1.054 61.179 62.300 -0.112 0.000 1.047 145 V CB 1.672 33.386 31.823 -0.182 0.000 1.068 145 V HN 0.770 nan 8.190 nan 0.000 0.441 146 K N 0.895 121.188 120.400 -0.177 0.000 2.541 146 K HA 0.578 4.898 4.320 -0.001 0.000 0.250 146 K C -1.406 175.065 176.600 -0.216 0.000 0.950 146 K CA -0.478 55.716 56.287 -0.154 0.000 0.805 146 K CB 1.726 34.159 32.500 -0.112 0.000 1.166 146 K HN 0.977 nan 8.250 nan 0.000 0.430 147 c N 4.310 122.796 118.600 -0.190 0.000 2.400 147 c HA 0.167 4.737 4.570 -0.001 0.000 0.457 147 c C 0.301 174.271 174.090 -0.199 0.000 1.020 147 c CA -0.701 55.495 56.329 -0.222 0.000 1.258 147 c CB -1.701 40.700 42.510 -0.183 0.000 1.532 147 c HN 0.756 nan 8.230 nan 0.000 0.537 148 D N -0.111 120.180 120.400 -0.182 0.000 2.538 148 D HA 0.094 4.734 4.640 -0.001 0.000 0.231 148 D C 0.243 176.490 176.300 -0.090 0.000 1.229 148 D CA 0.088 54.017 54.000 -0.120 0.000 0.828 148 D CB 0.114 40.877 40.800 -0.061 0.000 1.035 148 D HN 0.569 nan 8.370 nan 0.000 0.495 149 Q N -0.558 119.152 119.800 -0.150 0.000 2.456 149 Q HA 0.485 4.825 4.340 -0.001 0.000 0.283 149 Q C -1.401 174.536 176.000 -0.105 0.000 1.084 149 Q CA -0.900 54.902 55.803 -0.002 0.000 0.801 149 Q CB 2.258 31.081 28.738 0.142 0.000 1.434 149 Q HN 0.078 nan 8.270 nan 0.000 0.419 150 Y N 0.020 120.401 120.300 0.136 0.000 2.549 150 Y HA 0.468 5.018 4.550 -0.001 0.000 0.339 150 Y C -0.126 175.863 175.900 0.148 0.000 1.053 150 Y CA -1.070 57.116 58.100 0.143 0.000 1.105 150 Y CB 1.255 39.782 38.460 0.112 0.000 1.258 150 Y HN 0.379 nan 8.280 nan 0.000 0.478 151 I N 1.768 122.534 120.570 0.326 0.000 2.353 151 I HA 0.525 4.694 4.170 -0.001 0.000 0.293 151 I C 0.538 176.773 176.117 0.197 0.000 0.992 151 I CA -0.045 61.391 61.300 0.228 0.000 1.268 151 I CB 0.743 38.875 38.000 0.220 0.000 1.387 151 I HN 0.790 nan 8.210 nan 0.000 0.478 152 G N 6.166 115.049 108.800 0.139 0.000 3.086 152 G HA2 0.701 4.661 3.960 -0.001 0.000 0.282 152 G HA3 0.701 4.661 3.960 -0.001 0.000 0.282 152 G C -1.030 173.922 174.900 0.086 0.000 1.343 152 G CA -0.427 44.738 45.100 0.109 0.000 0.895 152 G HN 0.280 nan 8.290 nan 0.000 0.557 153 I N 0.199 120.811 120.570 0.070 0.000 2.562 153 I HA 0.445 4.615 4.170 -0.001 0.000 0.301 153 I C -1.047 175.129 176.117 0.099 0.000 1.003 153 I CA -0.621 60.716 61.300 0.062 0.000 1.127 153 I CB 1.720 39.733 38.000 0.023 0.000 1.304 153 I HN 0.674 nan 8.210 nan 0.000 0.446 154 H N 4.813 123.879 119.070 -0.006 0.000 3.108 154 H HA 0.445 5.000 4.556 -0.001 0.000 0.329 154 H C -0.995 174.326 175.328 -0.011 0.000 0.978 154 H CA -0.561 55.481 56.048 -0.009 0.000 1.413 154 H CB 1.067 30.826 29.762 -0.006 0.000 1.670 154 H HN 0.440 nan 8.280 nan 0.000 0.512 155 R N 3.414 123.617 120.500 -0.495 0.000 2.298 155 R HA 0.186 4.525 4.340 -0.001 0.000 0.310 155 R C -0.186 175.778 176.300 -0.560 0.000 1.068 155 R CA -0.481 55.392 56.100 -0.378 0.000 0.957 155 R CB 0.475 30.643 30.300 -0.220 0.000 1.003 155 R HN 0.740 nan 8.270 nan 0.000 0.454 156 D N 1.571 121.801 120.400 -0.283 0.000 2.478 156 D HA 0.064 4.704 4.640 -0.001 0.000 0.269 156 D C 0.688 176.931 176.300 -0.095 0.000 1.232 156 D CA -0.596 53.314 54.000 -0.150 0.000 1.059 156 D CB 0.562 41.346 40.800 -0.026 0.000 1.104 156 D HN 0.273 nan 8.370 nan 0.000 0.566 157 R N -0.622 119.857 120.500 -0.035 0.000 2.127 157 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 157 R C 1.223 177.506 176.300 -0.029 0.000 1.134 157 R CA 1.589 57.674 56.100 -0.024 0.000 0.975 157 R CB -0.728 29.569 30.300 -0.004 0.000 0.865 157 R HN 0.530 nan 8.270 nan 0.000 0.447 158 N N -0.550 118.132 118.700 -0.030 0.000 2.398 158 N HA 0.066 4.805 4.740 -0.001 0.000 0.188 158 N C 0.569 176.058 175.510 -0.035 0.000 1.122 158 N CA 0.249 53.282 53.050 -0.027 0.000 0.866 158 N CB 0.987 39.462 38.487 -0.021 0.000 0.970 158 N HN 0.388 nan 8.380 nan 0.000 0.462 159 G N 0.808 109.578 108.800 -0.051 0.000 2.176 159 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.253 159 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.253 159 G C -0.251 174.616 174.900 -0.055 0.000 0.979 159 G CA -0.485 44.582 45.100 -0.054 0.000 0.641 159 G HN 0.301 nan 8.290 nan 0.000 0.530 160 N N 0.877 119.545 118.700 -0.052 0.000 2.483 160 N HA 0.209 4.948 4.740 -0.001 0.000 0.264 160 N C 0.504 175.980 175.510 -0.056 0.000 1.197 160 N CA 0.174 53.198 53.050 -0.044 0.000 0.927 160 N CB 0.370 38.836 38.487 -0.035 0.000 1.065 160 N HN 0.406 nan 8.380 nan 0.000 0.461 161 R N 2.814 123.290 120.500 -0.040 0.000 2.891 161 R HA 0.157 4.497 4.340 -0.001 0.000 0.248 161 R C 0.119 176.408 176.300 -0.018 0.000 1.439 161 R CA -0.316 55.762 56.100 -0.036 0.000 1.288 161 R CB 0.341 30.631 30.300 -0.017 0.000 1.212 161 R HN 0.239 nan 8.270 nan 0.000 0.605 162 R N 1.840 122.334 120.500 -0.011 0.000 2.491 162 R HA 0.099 4.439 4.340 -0.001 0.000 0.283 162 R C -0.189 176.122 176.300 0.020 0.000 1.072 162 R CA -0.548 55.556 56.100 0.007 0.000 1.048 162 R CB 0.539 30.865 30.300 0.043 0.000 0.983 162 R HN 0.127 nan 8.270 nan 0.000 0.450 163 L N 3.926 125.136 121.223 -0.021 0.000 2.313 163 L HA 0.226 4.565 4.340 -0.001 0.000 0.282 163 L C 0.040 176.910 176.870 -0.001 0.000 1.092 163 L CA 0.231 55.063 54.840 -0.013 0.000 0.831 163 L CB 1.305 43.314 42.059 -0.085 0.000 1.159 163 L HN 0.465 nan 8.230 nan 0.000 0.442 164 V N 1.512 121.445 119.914 0.030 0.000 3.206 164 V HA 0.606 4.725 4.120 -0.001 0.000 0.305 164 V C -0.467 175.642 176.094 0.025 0.000 1.257 164 V CA -1.059 61.246 62.300 0.009 0.000 1.057 164 V CB 1.971 33.799 31.823 0.009 0.000 1.075 164 V HN 0.181 nan 8.190 nan 0.000 0.443 165 V N 1.983 121.888 119.914 -0.016 0.000 2.521 165 V HA 0.463 4.582 4.120 -0.001 0.000 0.286 165 V C 0.646 176.772 176.094 0.053 0.000 1.034 165 V CA 1.080 63.398 62.300 0.029 0.000 1.045 165 V CB 0.710 32.526 31.823 -0.011 0.000 0.974 165 V HN 1.169 nan 8.190 nan 0.000 0.480 166 T N 3.049 117.663 114.554 0.100 0.000 2.924 166 T HA 0.371 4.720 4.350 -0.001 0.000 0.291 166 T C 0.760 175.518 174.700 0.096 0.000 1.045 166 T CA -0.596 61.551 62.100 0.079 0.000 1.015 166 T CB 1.747 70.661 68.868 0.077 0.000 1.103 166 T HN 0.788 nan 8.240 nan 0.000 0.496 167 E N 0.762 120.999 120.200 0.062 0.000 2.385 167 E HA 0.119 4.469 4.350 -0.001 0.000 0.194 167 E C -0.319 176.304 176.600 0.038 0.000 1.013 167 E CA 0.333 56.769 56.400 0.060 0.000 0.866 167 E CB 0.435 30.158 29.700 0.039 0.000 0.832 167 E HN 0.648 nan 8.360 nan 0.000 0.500 168 E N -0.286 119.929 120.200 0.025 0.000 2.433 168 E HA 0.318 4.668 4.350 -0.001 0.000 0.278 168 E C -0.675 175.920 176.600 -0.008 0.000 0.976 168 E CA -1.012 55.385 56.400 -0.005 0.000 0.793 168 E CB 0.360 30.058 29.700 -0.003 0.000 1.311 168 E HN -0.199 nan 8.360 nan 0.000 0.460 169 N N -0.006 118.676 118.700 -0.031 0.000 2.708 169 N HA -0.096 4.644 4.740 -0.001 0.000 0.255 169 N C -2.423 173.083 175.510 -0.006 0.000 1.046 169 N CA 0.387 53.424 53.050 -0.022 0.000 0.715 169 N CB -1.385 37.093 38.487 -0.015 0.000 0.895 169 N HN 0.400 nan 8.380 nan 0.000 0.545 170 P HA 0.030 nan 4.420 nan 0.000 0.267 170 P C 0.378 177.729 177.300 0.085 0.000 1.200 170 P CA -0.390 62.722 63.100 0.019 0.000 0.772 170 P CB 0.474 32.081 31.700 -0.155 0.000 0.855 171 L N 0.127 121.437 121.223 0.145 0.000 2.453 171 L HA 0.480 4.819 4.340 -0.001 0.000 0.261 171 L C 0.164 177.163 176.870 0.215 0.000 1.179 171 L CA 0.228 55.169 54.840 0.168 0.000 0.813 171 L CB -0.023 42.138 42.059 0.170 0.000 1.110 171 L HN 0.324 nan 8.230 nan 0.000 0.466 172 E N 1.990 122.331 120.200 0.236 0.000 2.299 172 E HA 0.848 5.197 4.350 -0.001 0.000 0.265 172 E C -1.259 175.501 176.600 0.267 0.000 0.911 172 E CA -0.830 55.719 56.400 0.248 0.000 0.789 172 E CB 2.495 32.333 29.700 0.230 0.000 1.246 172 E HN 0.545 nan 8.360 nan 0.000 0.427 173 L N 0.582 121.966 121.223 0.269 0.000 2.518 173 L HA 0.542 4.882 4.340 -0.001 0.000 0.257 173 L C -1.068 175.935 176.870 0.223 0.000 0.980 173 L CA -1.218 53.779 54.840 0.262 0.000 0.837 173 L CB 2.114 44.354 42.059 0.302 0.000 1.410 173 L HN 0.386 nan 8.230 nan 0.000 0.410 174 V N -0.238 119.795 119.914 0.198 0.000 2.680 174 V HA 0.628 4.747 4.120 -0.001 0.000 0.309 174 V C -0.684 175.500 176.094 0.150 0.000 1.052 174 V CA -0.744 61.658 62.300 0.170 0.000 0.908 174 V CB 1.888 33.813 31.823 0.169 0.000 1.001 174 V HN 0.579 nan 8.190 nan 0.000 0.431 175 L N 4.908 126.184 121.223 0.087 0.000 2.264 175 L HA 0.536 4.876 4.340 -0.001 0.000 0.287 175 L C -0.560 176.448 176.870 0.230 0.000 1.039 175 L CA -0.452 54.428 54.840 0.066 0.000 0.829 175 L CB 1.314 43.214 42.059 -0.264 0.000 1.211 175 L HN 0.582 nan 8.230 nan 0.000 0.427 176 L N 4.169 125.579 121.223 0.312 0.000 2.264 176 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 176 L C 0.222 177.241 176.870 0.249 0.000 1.044 176 L CA -0.449 54.573 54.840 0.303 0.000 0.807 176 L CB 0.959 43.198 42.059 0.300 0.000 1.192 176 L HN 0.344 nan 8.230 nan 0.000 0.425 177 K N 4.199 124.667 120.400 0.112 0.000 2.472 177 K HA 0.378 4.697 4.320 -0.001 0.000 0.280 177 K C -0.091 176.350 176.600 -0.264 0.000 1.028 177 K CA 0.809 56.886 56.287 -0.350 0.000 1.045 177 K CB 0.409 32.767 32.500 -0.237 0.000 0.902 177 K HN 0.754 nan 8.250 nan 0.000 0.478 178 A N 0.000 122.509 122.820 -0.518 0.000 2.254 178 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 178 A CA 0.000 51.741 52.037 -0.493 0.000 0.836 178 A CB 0.000 18.482 19.000 -0.864 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486