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 2f8q_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPFAWQVASL ADRYEESFDI GAAVEPHQLN GRQGKVLKHH YNSIVAENAM DATA SEQUENCE KPISLQPEEG VFTWDGADAI VEFARKNNMN LRFHTLVWHN QVPDWFFLDE DATA SEQUENCE EGNPMVEETN EAKRQANKEL LLERLETHIK TVVERYKDDV TAWDVVNEVV DATA SEQUENCE DDGTPNERGL RESVWYQITG DEYIRVAFET ARKYAGEDAK LFINDYNTEV DATA SEQUENCE TPKRDHLYNL VQDLLADGVP IDGVGHQAHI QIDWPTIDEI RTSMEMFAGL DATA SEQUENCE GLDNQVTELD VSLYGWPPRP AFPTYDAIPQ ERFQAQADRY NQLFELYEEL DATA SEQUENCE DADLSSVTFW GIADNHTWLD DRAREYNDGV GKDAPFVFDP NYRVKPAFWR DATA SEQUENCE IID 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.890 176.000 -0.183 0.000 1.003 2 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 2 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 3 P HA 0.273 nan 4.420 nan 0.000 0.272 3 P C -0.348 176.685 177.300 -0.444 0.000 1.240 3 P CA -0.188 62.733 63.100 -0.297 0.000 0.791 3 P CB 0.544 32.172 31.700 -0.119 0.000 0.978 4 F N -0.265 119.365 119.950 -0.534 0.000 2.444 4 F HA 0.163 4.691 4.527 0.001 0.000 0.331 4 F C 2.129 177.307 175.800 -1.037 0.000 1.167 4 F CA -0.529 56.887 58.000 -0.973 0.000 1.262 4 F CB 0.367 38.358 39.000 -1.681 0.000 1.196 4 F HN 0.361 nan 8.300 nan 0.000 0.583 5 A N 2.313 124.641 122.820 -0.820 0.000 1.948 5 A HA -0.226 4.095 4.320 0.002 0.000 0.220 5 A C 1.538 178.825 177.584 -0.495 0.000 1.177 5 A CA 1.724 53.345 52.037 -0.693 0.000 0.636 5 A CB -1.183 17.212 19.000 -1.008 0.000 0.815 5 A HN 0.958 nan 8.150 nan 0.000 0.449 6 W N -0.849 120.206 121.300 -0.409 0.000 3.377 6 W HA 0.348 5.009 4.660 0.001 0.000 0.277 6 W C 0.980 177.184 176.519 -0.524 0.000 1.311 6 W CA 0.442 57.317 57.345 -0.784 0.000 1.703 6 W CB -0.367 28.784 29.460 -0.515 0.000 1.095 6 W HN 0.330 nan 8.180 nan 0.000 0.715 7 Q N 0.958 120.524 119.800 -0.389 0.000 2.217 7 Q HA 0.135 4.476 4.340 0.002 0.000 0.217 7 Q C 0.444 176.411 176.000 -0.054 0.000 0.844 7 Q CA -0.074 55.647 55.803 -0.137 0.000 0.957 7 Q CB 0.884 29.538 28.738 -0.141 0.000 1.127 7 Q HN 0.280 nan 8.270 nan 0.000 0.503 8 V N -3.180 116.674 119.914 -0.100 0.000 3.103 8 V HA 0.851 4.972 4.120 0.002 0.000 0.318 8 V C -0.028 176.224 176.094 0.263 0.000 1.114 8 V CA -1.416 60.906 62.300 0.038 0.000 1.020 8 V CB 1.196 32.810 31.823 -0.348 0.000 1.085 8 V HN 0.037 nan 8.190 nan 0.000 0.446 9 A N 1.312 124.361 122.820 0.381 0.000 2.511 9 A HA 0.439 4.760 4.320 0.002 0.000 0.242 9 A C 0.749 178.564 177.584 0.384 0.000 1.069 9 A CA 0.736 52.969 52.037 0.327 0.000 0.763 9 A CB -0.138 19.015 19.000 0.256 0.000 1.001 9 A HN 1.607 nan 8.150 nan 0.000 0.498 10 S N 1.910 117.681 115.700 0.118 0.000 2.544 10 S HA 0.124 4.595 4.470 0.002 0.000 0.290 10 S C 1.196 175.944 174.600 0.248 0.000 1.276 10 S CA -0.348 57.862 58.200 0.018 0.000 1.075 10 S CB -0.309 62.766 63.200 -0.208 0.000 0.849 10 S HN 0.545 nan 8.310 nan 0.000 0.494 11 L N 5.079 126.596 121.223 0.490 0.000 2.093 11 L HA -0.049 4.292 4.340 0.002 0.000 0.208 11 L C 2.842 179.897 176.870 0.309 0.000 1.085 11 L CA 1.464 56.531 54.840 0.377 0.000 0.755 11 L CB -0.847 41.406 42.059 0.324 0.000 0.904 11 L HN 0.869 nan 8.230 nan 0.000 0.435 12 A N 0.082 123.027 122.820 0.209 0.000 1.883 12 A HA -0.244 4.077 4.320 0.002 0.000 0.217 12 A C 1.923 179.578 177.584 0.118 0.000 1.186 12 A CA 2.097 54.240 52.037 0.176 0.000 0.624 12 A CB -0.562 18.512 19.000 0.123 0.000 0.822 12 A HN 0.359 nan 8.150 nan 0.000 0.444 13 D N -0.801 119.632 120.400 0.054 0.000 2.144 13 D HA -0.146 4.495 4.640 0.002 0.000 0.199 13 D C 2.058 178.341 176.300 -0.028 0.000 0.984 13 D CA 1.562 55.565 54.000 0.004 0.000 0.834 13 D CB -0.329 40.456 40.800 -0.025 0.000 0.955 13 D HN 0.434 nan 8.370 nan 0.000 0.465 14 R N -0.020 120.454 120.500 -0.044 0.000 2.120 14 R HA -0.130 4.210 4.340 0.002 0.000 0.234 14 R C 1.015 177.056 176.300 -0.431 0.000 1.123 14 R CA 1.284 57.247 56.100 -0.229 0.000 0.975 14 R CB -0.575 29.556 30.300 -0.281 0.000 0.866 14 R HN 0.242 nan 8.270 nan 0.000 0.446 15 Y N 0.791 121.072 120.300 -0.033 0.000 2.584 15 Y HA 0.198 4.749 4.550 0.002 0.000 0.254 15 Y C 1.262 177.052 175.900 -0.183 0.000 1.177 15 Y CA -0.008 57.991 58.100 -0.169 0.000 1.216 15 Y CB 0.171 38.526 38.460 -0.175 0.000 1.172 15 Y HN 0.323 nan 8.280 nan 0.000 0.529 16 E N 0.441 120.642 120.200 0.001 0.000 2.219 16 E HA -0.258 4.093 4.350 0.002 0.000 0.198 16 E C 0.832 177.419 176.600 -0.022 0.000 0.998 16 E CA 1.843 58.248 56.400 0.007 0.000 0.818 16 E CB -0.162 29.541 29.700 0.004 0.000 0.741 16 E HN 0.559 nan 8.360 nan 0.000 0.477 17 E N 0.101 120.264 120.200 -0.060 0.000 2.478 17 E HA 0.050 4.401 4.350 0.002 0.000 0.194 17 E C 1.320 177.874 176.600 -0.076 0.000 1.045 17 E CA 0.415 56.783 56.400 -0.053 0.000 0.868 17 E CB 0.463 30.131 29.700 -0.053 0.000 0.885 17 E HN 0.206 nan 8.360 nan 0.000 0.505 18 S N -0.218 115.374 115.700 -0.181 0.000 2.655 18 S HA 0.211 4.682 4.470 0.002 0.000 0.231 18 S C -0.118 174.351 174.600 -0.219 0.000 1.044 18 S CA 0.162 58.177 58.200 -0.308 0.000 0.910 18 S CB 0.396 63.187 63.200 -0.681 0.000 0.833 18 S HN 0.236 nan 8.310 nan 0.000 0.581 19 F N 0.090 120.121 119.950 0.135 0.000 2.770 19 F HA 0.581 5.109 4.527 0.002 0.000 0.313 19 F C -1.602 174.249 175.800 0.084 0.000 1.154 19 F CA -1.864 56.175 58.000 0.064 0.000 0.923 19 F CB -0.113 38.873 39.000 -0.023 0.000 1.301 19 F HN -0.255 nan 8.300 nan 0.000 0.449 20 D N 1.453 122.050 120.400 0.329 0.000 2.368 20 D HA 0.360 5.001 4.640 0.002 0.000 0.240 20 D C -0.211 176.272 176.300 0.305 0.000 1.169 20 D CA 0.324 54.472 54.000 0.247 0.000 0.906 20 D CB 0.864 41.753 40.800 0.149 0.000 1.187 20 D HN 0.372 nan 8.370 nan 0.000 0.435 21 I N 1.346 122.091 120.570 0.292 0.000 2.411 21 I HA 0.378 4.548 4.170 0.002 0.000 0.284 21 I C 0.743 177.119 176.117 0.432 0.000 1.012 21 I CA -0.362 61.139 61.300 0.335 0.000 1.119 21 I CB 0.806 38.997 38.000 0.319 0.000 1.261 21 I HN 0.231 nan 8.210 nan 0.000 0.448 22 G N 4.205 113.247 108.800 0.403 0.000 2.644 22 G HA2 0.881 4.842 3.960 0.002 0.000 0.307 22 G HA3 0.881 4.842 3.960 0.002 0.000 0.307 22 G C -1.451 173.661 174.900 0.353 0.000 1.250 22 G CA -0.673 44.653 45.100 0.376 0.000 0.996 22 G HN 0.698 nan 8.290 nan 0.000 0.489 23 A N -1.017 121.788 122.820 -0.025 0.000 2.488 23 A HA 0.809 5.130 4.320 0.002 0.000 0.298 23 A C -0.108 177.296 177.584 -0.300 0.000 1.044 23 A CA 0.010 51.902 52.037 -0.241 0.000 0.693 23 A CB 1.296 19.800 19.000 -0.827 0.000 1.272 23 A HN 2.039 nan 8.150 nan 0.000 0.402 24 A N 1.205 123.808 122.820 -0.363 0.000 2.409 24 A HA 0.604 4.925 4.320 0.002 0.000 0.262 24 A C 0.417 177.667 177.584 -0.556 0.000 1.113 24 A CA 0.391 52.046 52.037 -0.636 0.000 0.790 24 A CB -0.250 17.920 19.000 -1.382 0.000 1.046 24 A HN 2.256 nan 8.150 nan 0.000 0.496 25 V N -0.280 119.337 119.914 -0.495 0.000 3.102 25 V HA 0.810 4.931 4.120 0.002 0.000 0.312 25 V C -0.658 175.182 176.094 -0.424 0.000 1.135 25 V CA -0.953 61.066 62.300 -0.468 0.000 1.022 25 V CB 2.043 33.589 31.823 -0.461 0.000 1.056 25 V HN 0.808 nan 8.190 nan 0.000 0.436 26 E N 1.550 121.459 120.200 -0.486 0.000 2.244 26 E HA 0.458 4.809 4.350 0.002 0.000 0.266 26 E C -2.276 174.064 176.600 -0.432 0.000 0.914 26 E CA -1.937 54.210 56.400 -0.421 0.000 0.794 26 E CB 2.347 31.738 29.700 -0.516 0.000 1.210 26 E HN 0.505 nan 8.360 nan 0.000 0.414 27 P HA -0.188 nan 4.420 nan 0.000 0.217 27 P C 0.692 177.895 177.300 -0.163 0.000 1.148 27 P CA 1.595 64.600 63.100 -0.157 0.000 0.834 27 P CB -0.025 31.658 31.700 -0.028 0.000 0.783 28 H N -2.152 116.842 119.070 -0.127 0.000 2.543 28 H HA 0.182 4.740 4.556 0.002 0.000 0.269 28 H C 0.850 176.080 175.328 -0.163 0.000 1.005 28 H CA 0.205 56.182 56.048 -0.117 0.000 1.146 28 H CB -0.897 28.819 29.762 -0.077 0.000 1.353 28 H HN 0.195 nan 8.280 nan 0.000 0.595 29 Q N 0.749 120.247 119.800 -0.504 0.000 2.157 29 Q HA 0.275 4.616 4.340 0.002 0.000 0.229 29 Q C 0.414 176.147 176.000 -0.445 0.000 0.827 29 Q CA -0.108 55.433 55.803 -0.437 0.000 1.055 29 Q CB 0.731 29.133 28.738 -0.560 0.000 1.157 29 Q HN 0.516 nan 8.270 nan 0.000 0.482 30 L N -0.095 120.869 121.223 -0.433 0.000 2.653 30 L HA 0.232 4.573 4.340 0.002 0.000 0.231 30 L C 0.721 177.421 176.870 -0.283 0.000 1.153 30 L CA -0.007 54.469 54.840 -0.607 0.000 0.933 30 L CB -0.744 40.953 42.059 -0.604 0.000 1.175 30 L HN 0.288 nan 8.230 nan 0.000 0.473 31 N N -0.961 117.622 118.700 -0.196 0.000 3.229 31 N HA 0.722 5.463 4.740 0.002 0.000 0.315 31 N C 0.616 176.027 175.510 -0.165 0.000 1.520 31 N CA -0.145 52.837 53.050 -0.114 0.000 0.769 31 N CB 0.514 38.957 38.487 -0.074 0.000 1.766 31 N HN 0.066 nan 8.380 nan 0.000 0.618 32 G N -0.650 108.051 108.800 -0.165 0.000 2.578 32 G HA2 -0.281 3.680 3.960 0.002 0.000 0.275 32 G HA3 -0.281 3.680 3.960 0.002 0.000 0.275 32 G C 0.903 175.597 174.900 -0.344 0.000 1.271 32 G CA 1.170 46.134 45.100 -0.226 0.000 0.941 32 G HN 1.018 nan 8.290 nan 0.000 0.564 33 R N -0.456 119.778 120.500 -0.443 0.000 2.096 33 R HA -0.066 4.275 4.340 0.002 0.000 0.235 33 R C 2.931 178.845 176.300 -0.643 0.000 1.127 33 R CA 2.068 57.760 56.100 -0.679 0.000 0.968 33 R CB -0.321 29.500 30.300 -0.799 0.000 0.861 33 R HN 0.661 nan 8.270 nan 0.000 0.440 34 Q N -0.593 118.892 119.800 -0.524 0.000 2.084 34 Q HA -0.117 4.223 4.340 0.002 0.000 0.202 34 Q C 2.203 178.041 176.000 -0.270 0.000 0.978 34 Q CA 1.631 57.214 55.803 -0.366 0.000 0.844 34 Q CB -0.210 28.378 28.738 -0.250 0.000 0.898 34 Q HN 0.511 nan 8.270 nan 0.000 0.426 35 G N 0.829 109.480 108.800 -0.247 0.000 2.422 35 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 35 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 35 G C 1.312 176.195 174.900 -0.029 0.000 1.146 35 G CA 0.899 45.929 45.100 -0.117 0.000 0.769 35 G HN 0.226 nan 8.290 nan 0.000 0.547 36 K N -0.001 120.297 120.400 -0.171 0.000 2.057 36 K HA -0.022 4.299 4.320 0.002 0.000 0.207 36 K C 2.539 179.119 176.600 -0.034 0.000 1.049 36 K CA 1.162 57.338 56.287 -0.185 0.000 0.931 36 K CB -0.214 31.994 32.500 -0.487 0.000 0.714 36 K HN 0.174 nan 8.250 nan 0.000 0.440 37 V N 1.668 121.560 119.914 -0.036 0.000 2.358 37 V HA -0.244 3.877 4.120 0.002 0.000 0.246 37 V C 2.301 178.576 176.094 0.301 0.000 1.047 37 V CA 1.513 63.890 62.300 0.128 0.000 1.035 37 V CB -0.333 31.495 31.823 0.007 0.000 0.658 37 V HN 0.318 nan 8.190 nan 0.000 0.452 38 L N -0.423 120.922 121.223 0.203 0.000 1.989 38 L HA -0.234 4.107 4.340 0.002 0.000 0.211 38 L C 2.610 179.712 176.870 0.386 0.000 1.071 38 L CA 1.913 56.934 54.840 0.301 0.000 0.749 38 L CB -0.595 41.532 42.059 0.113 0.000 0.890 38 L HN 0.265 nan 8.230 nan 0.000 0.431 39 K N -1.421 119.143 120.400 0.273 0.000 2.147 39 K HA -0.218 4.103 4.320 0.002 0.000 0.205 39 K C 2.183 178.866 176.600 0.137 0.000 1.049 39 K CA 1.088 57.473 56.287 0.164 0.000 0.936 39 K CB -0.263 32.282 32.500 0.076 0.000 0.722 39 K HN 0.364 nan 8.250 nan 0.000 0.446 40 H N -0.241 118.867 119.070 0.062 0.000 2.403 40 H HA -0.028 4.529 4.556 0.002 0.000 0.298 40 H C 1.451 176.689 175.328 -0.150 0.000 1.059 40 H CA 1.335 57.347 56.048 -0.061 0.000 1.363 40 H CB 0.477 30.175 29.762 -0.106 0.000 1.410 40 H HN 0.291 nan 8.280 nan 0.000 0.528 41 H N -1.617 117.592 119.070 0.233 0.000 2.729 41 H HA 0.071 4.628 4.556 0.001 0.000 0.263 41 H C -0.162 175.068 175.328 -0.163 0.000 0.961 41 H CA 0.103 56.164 56.048 0.021 0.000 1.217 41 H CB 0.660 30.354 29.762 -0.113 0.000 1.447 41 H HN 0.207 nan 8.280 nan 0.000 0.496 42 Y N 1.180 121.651 120.300 0.285 0.000 2.528 42 Y HA 0.190 4.741 4.550 0.002 0.000 0.335 42 Y C 0.816 176.808 175.900 0.153 0.000 1.093 42 Y CA -1.193 57.047 58.100 0.233 0.000 1.134 42 Y CB 0.886 39.476 38.460 0.216 0.000 1.253 42 Y HN 0.031 nan 8.280 nan 0.000 0.478 43 N N -0.946 117.928 118.700 0.290 0.000 2.240 43 N HA 0.255 4.996 4.740 0.002 0.000 0.240 43 N C -0.883 174.718 175.510 0.152 0.000 1.277 43 N CA -0.250 52.905 53.050 0.174 0.000 0.873 43 N CB 1.231 39.795 38.487 0.128 0.000 1.222 43 N HN 0.341 nan 8.380 nan 0.000 0.507 44 S N 0.201 116.016 115.700 0.190 0.000 2.543 44 S HA 0.750 5.221 4.470 0.002 0.000 0.274 44 S C -1.587 173.069 174.600 0.094 0.000 1.149 44 S CA -0.904 57.366 58.200 0.116 0.000 0.866 44 S CB 0.619 63.877 63.200 0.097 0.000 1.111 44 S HN 0.338 nan 8.310 nan 0.000 0.457 45 I N 0.564 121.146 120.570 0.020 0.000 3.095 45 I HA 0.959 5.130 4.170 0.002 0.000 0.310 45 I C -1.359 174.703 176.117 -0.091 0.000 1.196 45 I CA -1.124 60.146 61.300 -0.049 0.000 0.985 45 I CB 1.873 39.847 38.000 -0.044 0.000 1.250 45 I HN 0.520 nan 8.210 nan 0.000 0.446 46 V N 2.090 121.913 119.914 -0.151 0.000 3.012 46 V HA 0.838 4.959 4.120 0.002 0.000 0.307 46 V C -0.508 175.445 176.094 -0.234 0.000 1.166 46 V CA -0.273 61.932 62.300 -0.158 0.000 0.974 46 V CB 2.067 33.837 31.823 -0.088 0.000 1.040 46 V HN 1.174 nan 8.190 nan 0.000 0.428 47 A N 3.302 126.001 122.820 -0.201 0.000 2.409 47 A HA 0.401 4.722 4.320 0.002 0.000 0.267 47 A C 0.893 178.364 177.584 -0.189 0.000 1.127 47 A CA 0.505 52.419 52.037 -0.204 0.000 0.795 47 A CB 0.423 19.318 19.000 -0.175 0.000 1.061 47 A HN 1.080 nan 8.150 nan 0.000 0.502 48 E N 2.093 122.103 120.200 -0.317 0.000 2.106 48 E HA -0.156 4.195 4.350 0.002 0.000 0.192 48 E C 0.657 177.299 176.600 0.069 0.000 0.984 48 E CA 1.586 57.768 56.400 -0.364 0.000 0.806 48 E CB 0.089 29.519 29.700 -0.449 0.000 0.750 48 E HN 0.806 nan 8.360 nan 0.000 0.458 49 N N -1.616 117.111 118.700 0.045 0.000 2.160 49 N HA 0.085 4.826 4.740 0.002 0.000 0.242 49 N C 1.159 176.718 175.510 0.081 0.000 1.204 49 N CA 0.650 53.772 53.050 0.121 0.000 0.813 49 N CB 0.137 38.708 38.487 0.139 0.000 1.384 49 N HN 0.067 nan 8.380 nan 0.000 0.476 50 A N 0.800 123.639 122.820 0.032 0.000 2.194 50 A HA -0.006 4.315 4.320 0.002 0.000 0.220 50 A C 1.659 179.273 177.584 0.051 0.000 1.162 50 A CA 1.159 53.222 52.037 0.044 0.000 0.674 50 A CB -0.390 18.619 19.000 0.016 0.000 0.789 50 A HN 0.223 nan 8.150 nan 0.000 0.470 51 M N -1.300 118.280 119.600 -0.032 0.000 2.416 51 M HA 0.155 4.636 4.480 0.002 0.000 0.337 51 M C -0.146 176.111 176.300 -0.071 0.000 1.074 51 M CA -0.057 55.171 55.300 -0.120 0.000 0.968 51 M CB 0.626 32.868 32.600 -0.595 0.000 1.472 51 M HN 0.097 nan 8.290 nan 0.000 0.539 52 K N 0.806 121.234 120.400 0.045 0.000 2.138 52 K HA 0.154 4.475 4.320 0.002 0.000 0.251 52 K C -1.784 174.976 176.600 0.266 0.000 1.015 52 K CA -1.463 54.896 56.287 0.120 0.000 0.917 52 K CB 0.413 33.019 32.500 0.176 0.000 1.021 52 K HN -0.232 nan 8.250 nan 0.000 0.485 53 P HA -0.242 nan 4.420 nan 0.000 0.216 53 P C 1.159 178.599 177.300 0.233 0.000 1.167 53 P CA 1.333 64.620 63.100 0.311 0.000 0.914 53 P CB 0.083 31.919 31.700 0.227 0.000 0.793 54 I N -1.293 119.384 120.570 0.179 0.000 2.700 54 I HA -0.188 3.983 4.170 0.002 0.000 0.261 54 I C 1.305 177.493 176.117 0.118 0.000 1.219 54 I CA 1.307 62.679 61.300 0.120 0.000 1.463 54 I CB -0.001 38.059 38.000 0.099 0.000 1.092 54 I HN -0.091 nan 8.210 nan 0.000 0.452 55 S N 0.231 116.022 115.700 0.152 0.000 2.496 55 S HA 0.103 4.574 4.470 0.002 0.000 0.224 55 S C 1.636 176.311 174.600 0.124 0.000 0.996 55 S CA 0.566 58.845 58.200 0.131 0.000 0.927 55 S CB 0.176 63.461 63.200 0.141 0.000 0.774 55 S HN 0.411 nan 8.310 nan 0.000 0.524 56 L N -0.239 121.087 121.223 0.173 0.000 2.467 56 L HA 0.304 4.645 4.340 0.002 0.000 0.213 56 L C 1.162 177.977 176.870 -0.092 0.000 1.053 56 L CA 0.465 55.361 54.840 0.093 0.000 0.847 56 L CB 0.180 42.437 42.059 0.330 0.000 1.075 56 L HN 0.156 nan 8.230 nan 0.000 0.479 57 Q N 0.839 120.645 119.800 0.010 0.000 3.122 57 Q HA 0.194 4.535 4.340 0.002 0.000 0.282 57 Q C -1.968 174.017 176.000 -0.026 0.000 0.947 57 Q CA -1.530 54.121 55.803 -0.254 0.000 0.812 57 Q CB 1.567 30.148 28.738 -0.260 0.000 1.333 57 Q HN -0.014 nan 8.270 nan 0.000 0.430 58 P HA -0.130 nan 4.420 nan 0.000 0.220 58 P C -0.561 176.799 177.300 0.099 0.000 1.148 58 P CA 1.058 64.188 63.100 0.050 0.000 0.803 58 P CB 0.528 32.225 31.700 -0.006 0.000 0.782 59 E N -0.195 119.908 120.200 -0.162 0.000 2.293 59 E HA 0.243 4.593 4.350 0.002 0.000 0.270 59 E C -0.768 175.240 176.600 -0.987 0.000 0.879 59 E CA -0.958 55.120 56.400 -0.537 0.000 0.756 59 E CB 1.875 31.353 29.700 -0.369 0.000 1.208 59 E HN -0.011 nan 8.360 nan 0.000 0.428 60 E N 0.898 119.933 120.200 -1.943 0.000 2.585 60 E HA 0.013 4.364 4.350 0.002 0.000 0.252 60 E C 0.801 176.910 176.600 -0.820 0.000 0.981 60 E CA 1.363 56.674 56.400 -1.815 0.000 0.943 60 E CB -0.064 28.507 29.700 -1.881 0.000 0.923 60 E HN 0.785 nan 8.360 nan 0.000 0.486 61 G N 2.831 111.282 108.800 -0.581 0.000 2.225 61 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 61 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 61 G C 0.100 174.893 174.900 -0.179 0.000 0.988 61 G CA 0.116 45.096 45.100 -0.200 0.000 0.625 61 G HN 0.556 nan 8.290 nan 0.000 0.527 62 V N 2.050 121.700 119.914 -0.440 0.000 2.304 62 V HA 0.618 4.738 4.120 0.002 0.000 0.269 62 V C -0.223 175.600 176.094 -0.453 0.000 1.036 62 V CA -0.540 61.584 62.300 -0.294 0.000 0.840 62 V CB 0.277 31.946 31.823 -0.257 0.000 1.036 62 V HN 0.225 nan 8.190 nan 0.000 0.466 63 F N 2.596 122.406 119.950 -0.233 0.000 2.415 63 F HA 0.518 5.046 4.527 0.002 0.000 0.348 63 F C 0.916 176.385 175.800 -0.552 0.000 1.119 63 F CA -0.684 57.008 58.000 -0.514 0.000 1.069 63 F CB 1.866 40.392 39.000 -0.791 0.000 1.124 63 F HN 0.422 nan 8.300 nan 0.000 0.472 64 T N -0.927 113.408 114.554 -0.364 0.000 2.947 64 T HA 0.212 4.563 4.350 0.002 0.000 0.337 64 T C 0.032 174.688 174.700 -0.073 0.000 1.139 64 T CA -0.628 61.379 62.100 -0.155 0.000 0.992 64 T CB -0.053 68.786 68.868 -0.047 0.000 1.043 64 T HN 0.681 nan 8.240 nan 0.000 0.498 65 W N 0.953 122.381 121.300 0.213 0.000 3.077 65 W HA 0.189 4.850 4.660 0.002 0.000 0.266 65 W C 1.158 177.793 176.519 0.194 0.000 1.300 65 W CA -0.609 56.879 57.345 0.237 0.000 1.586 65 W CB -0.006 29.579 29.460 0.208 0.000 1.103 65 W HN 0.493 nan 8.180 nan 0.000 0.652 66 D N 0.705 121.303 120.400 0.330 0.000 2.127 66 D HA -0.218 4.423 4.640 0.002 0.000 0.190 66 D C 2.414 178.827 176.300 0.189 0.000 1.000 66 D CA 2.236 56.371 54.000 0.225 0.000 0.839 66 D CB -1.062 39.829 40.800 0.152 0.000 0.955 66 D HN 0.209 nan 8.370 nan 0.000 0.446 67 G N 0.479 109.378 108.800 0.165 0.000 2.459 67 G HA2 -0.208 3.752 3.960 0.002 0.000 0.217 67 G HA3 -0.208 3.752 3.960 0.002 0.000 0.217 67 G C 1.713 176.680 174.900 0.110 0.000 1.183 67 G CA 1.747 46.916 45.100 0.116 0.000 0.776 67 G HN 0.441 nan 8.290 nan 0.000 0.552 68 A N 0.922 123.851 122.820 0.182 0.000 1.902 68 A HA -0.055 4.266 4.320 0.002 0.000 0.217 68 A C 2.110 179.752 177.584 0.096 0.000 1.181 68 A CA 2.125 54.239 52.037 0.129 0.000 0.623 68 A CB -0.453 18.722 19.000 0.292 0.000 0.818 68 A HN 0.292 nan 8.150 nan 0.000 0.443 69 D N 0.162 120.711 120.400 0.249 0.000 2.144 69 D HA -0.079 4.562 4.640 0.002 0.000 0.199 69 D C 2.210 178.579 176.300 0.116 0.000 0.984 69 D CA 1.516 55.646 54.000 0.216 0.000 0.834 69 D CB -0.433 40.510 40.800 0.238 0.000 0.955 69 D HN 0.433 nan 8.370 nan 0.000 0.465 70 A N 0.597 123.476 122.820 0.098 0.000 1.933 70 A HA -0.129 4.191 4.320 0.002 0.000 0.218 70 A C 2.369 179.986 177.584 0.054 0.000 1.175 70 A CA 0.854 52.932 52.037 0.069 0.000 0.628 70 A CB -0.609 18.420 19.000 0.048 0.000 0.814 70 A HN 0.199 nan 8.150 nan 0.000 0.444 71 I N -0.641 119.934 120.570 0.009 0.000 2.286 71 I HA -0.170 4.001 4.170 0.002 0.000 0.245 71 I C 2.273 178.404 176.117 0.024 0.000 1.104 71 I CA 0.888 62.176 61.300 -0.020 0.000 1.397 71 I CB -0.232 37.710 38.000 -0.097 0.000 1.072 71 I HN 0.136 nan 8.210 nan 0.000 0.417 72 V N 1.212 121.110 119.914 -0.026 0.000 2.407 72 V HA -0.272 3.849 4.120 0.002 0.000 0.248 72 V C 2.988 179.102 176.094 0.033 0.000 1.055 72 V CA 2.377 64.658 62.300 -0.032 0.000 1.049 72 V CB -1.240 30.540 31.823 -0.070 0.000 0.662 72 V HN 0.612 nan 8.190 nan 0.000 0.455 73 E N -0.509 119.730 120.200 0.063 0.000 2.106 73 E HA -0.283 4.068 4.350 0.002 0.000 0.192 73 E C 1.922 178.556 176.600 0.058 0.000 0.984 73 E CA 1.478 57.913 56.400 0.058 0.000 0.806 73 E CB -0.736 29.005 29.700 0.068 0.000 0.750 73 E HN 0.645 nan 8.360 nan 0.000 0.458 74 F N 1.287 121.212 119.950 -0.042 0.000 2.102 74 F HA 0.093 4.621 4.527 0.002 0.000 0.298 74 F C 2.695 178.467 175.800 -0.047 0.000 1.105 74 F CA 1.609 59.578 58.000 -0.051 0.000 1.239 74 F CB -0.444 38.512 39.000 -0.073 0.000 0.991 74 F HN 0.273 nan 8.300 nan 0.000 0.474 75 A N 0.718 123.573 122.820 0.058 0.000 1.883 75 A HA -0.208 4.113 4.320 0.002 0.000 0.217 75 A C 2.346 179.875 177.584 -0.092 0.000 1.186 75 A CA 1.885 53.909 52.037 -0.021 0.000 0.624 75 A CB -0.782 18.228 19.000 0.015 0.000 0.822 75 A HN 0.450 nan 8.150 nan 0.000 0.444 76 R N -0.589 119.873 120.500 -0.062 0.000 2.082 76 R HA -0.146 4.195 4.340 0.002 0.000 0.234 76 R C 2.657 178.897 176.300 -0.101 0.000 1.136 76 R CA 2.182 58.246 56.100 -0.059 0.000 0.935 76 R CB -0.542 29.741 30.300 -0.028 0.000 0.842 76 R HN 0.531 nan 8.270 nan 0.000 0.430 77 K N 1.222 121.540 120.400 -0.137 0.000 2.152 77 K HA -0.108 4.213 4.320 0.002 0.000 0.206 77 K C 1.416 177.884 176.600 -0.220 0.000 1.048 77 K CA 1.818 58.006 56.287 -0.165 0.000 0.933 77 K CB -0.642 31.754 32.500 -0.174 0.000 0.721 77 K HN 0.281 nan 8.250 nan 0.000 0.447 78 N N 0.283 118.791 118.700 -0.320 0.000 2.235 78 N HA -0.004 4.737 4.740 0.002 0.000 0.209 78 N C -0.294 175.113 175.510 -0.171 0.000 1.122 78 N CA 0.196 53.061 53.050 -0.307 0.000 0.845 78 N CB 0.322 38.480 38.487 -0.548 0.000 1.004 78 N HN 0.553 nan 8.380 nan 0.000 0.499 79 N N 1.071 119.697 118.700 -0.124 0.000 2.688 79 N HA -0.199 4.542 4.740 0.002 0.000 0.258 79 N C -1.137 174.349 175.510 -0.039 0.000 1.016 79 N CA 0.708 53.719 53.050 -0.065 0.000 0.747 79 N CB -0.944 37.514 38.487 -0.050 0.000 0.895 79 N HN 0.299 nan 8.380 nan 0.000 0.543 80 M N 0.130 119.708 119.600 -0.035 0.000 2.598 80 M HA 0.410 4.891 4.480 0.002 0.000 0.317 80 M C 0.383 176.691 176.300 0.013 0.000 1.179 80 M CA -1.006 54.300 55.300 0.010 0.000 0.936 80 M CB 1.364 33.987 32.600 0.038 0.000 1.713 80 M HN 0.055 nan 8.290 nan 0.000 0.460 81 N N 1.460 120.177 118.700 0.029 0.000 2.354 81 N HA 0.516 5.257 4.740 0.002 0.000 0.246 81 N C -1.298 174.207 175.510 -0.009 0.000 1.285 81 N CA -0.083 52.975 53.050 0.013 0.000 0.925 81 N CB 0.873 39.375 38.487 0.025 0.000 1.174 81 N HN 0.555 nan 8.380 nan 0.000 0.478 82 L N 0.927 122.123 121.223 -0.044 0.000 2.476 82 L HA 0.397 4.738 4.340 0.002 0.000 0.269 82 L C -0.786 176.003 176.870 -0.134 0.000 0.965 82 L CA -0.584 54.205 54.840 -0.084 0.000 0.845 82 L CB 1.390 43.389 42.059 -0.099 0.000 1.259 82 L HN 0.407 nan 8.230 nan 0.000 0.403 83 R N 3.600 124.021 120.500 -0.131 0.000 2.428 83 R HA 0.355 4.696 4.340 0.002 0.000 0.294 83 R C -1.120 175.097 176.300 -0.138 0.000 1.000 83 R CA -0.536 55.476 56.100 -0.148 0.000 0.960 83 R CB 1.968 32.188 30.300 -0.133 0.000 1.076 83 R HN 0.384 nan 8.270 nan 0.000 0.475 84 F N 2.690 122.453 119.950 -0.313 0.000 2.385 84 F HA 0.205 4.733 4.527 0.002 0.000 0.360 84 F C -0.414 175.403 175.800 0.028 0.000 1.122 84 F CA -0.579 57.271 58.000 -0.250 0.000 1.090 84 F CB 0.597 39.235 39.000 -0.603 0.000 1.150 84 F HN 0.486 nan 8.300 nan 0.000 0.472 85 H N 3.996 122.748 119.070 -0.530 0.000 2.800 85 H HA 0.474 5.030 4.556 0.001 0.000 0.322 85 H C -1.065 174.018 175.328 -0.408 0.000 0.979 85 H CA -0.137 55.741 56.048 -0.283 0.000 1.277 85 H CB 1.307 30.994 29.762 -0.124 0.000 1.484 85 H HN 0.686 nan 8.280 nan 0.000 0.512 86 T N 4.323 118.612 114.554 -0.443 0.000 2.889 86 T HA 0.217 4.568 4.350 0.002 0.000 0.315 86 T C 0.719 175.637 174.700 0.363 0.000 1.291 86 T CA -0.699 61.356 62.100 -0.075 0.000 1.028 86 T CB 1.024 69.624 68.868 -0.447 0.000 1.235 86 T HN 0.570 nan 8.240 nan 0.000 0.491 87 L N 2.149 123.672 121.223 0.500 0.000 2.156 87 L HA 0.298 4.639 4.340 0.002 0.000 0.208 87 L C 0.245 177.255 176.870 0.232 0.000 1.095 87 L CA 0.620 55.730 54.840 0.450 0.000 0.770 87 L CB 0.148 42.356 42.059 0.248 0.000 0.914 87 L HN 0.345 nan 8.230 nan 0.000 0.439 88 V N -1.471 118.494 119.914 0.085 0.000 2.686 88 V HA 0.431 4.552 4.120 0.002 0.000 0.306 88 V C -1.463 174.728 176.094 0.161 0.000 1.065 88 V CA -0.669 61.608 62.300 -0.039 0.000 0.894 88 V CB 2.497 34.136 31.823 -0.307 0.000 1.004 88 V HN 0.184 nan 8.190 nan 0.000 0.424 89 W N 4.386 125.706 121.300 0.033 0.000 3.153 89 W HA 0.484 5.145 4.660 0.001 0.000 0.316 89 W C 0.559 177.264 176.519 0.309 0.000 1.255 89 W CA -0.817 56.599 57.345 0.118 0.000 1.192 89 W CB 1.305 30.766 29.460 0.000 0.000 1.400 89 W HN 0.769 nan 8.180 nan 0.000 0.568 90 H N 0.338 119.376 119.070 -0.054 0.000 2.553 90 H HA 0.356 4.913 4.556 0.002 0.000 0.265 90 H C -0.602 174.451 175.328 -0.459 0.000 0.964 90 H CA 0.225 56.192 56.048 -0.135 0.000 1.156 90 H CB 0.191 29.893 29.762 -0.100 0.000 1.411 90 H HN 0.312 nan 8.280 nan 0.000 0.558 91 N N 0.952 118.786 118.700 -1.444 0.000 2.362 91 N HA 0.103 4.844 4.740 0.002 0.000 0.299 91 N C -0.649 174.492 175.510 -0.616 0.000 1.170 91 N CA -0.754 51.544 53.050 -1.253 0.000 0.825 91 N CB 1.580 38.831 38.487 -2.061 0.000 1.299 91 N HN 0.035 nan 8.380 nan 0.000 0.502 92 Q N -0.036 119.613 119.800 -0.252 0.000 2.439 92 Q HA -0.179 4.162 4.340 0.002 0.000 0.325 92 Q C -1.510 174.557 176.000 0.113 0.000 1.372 92 Q CA 0.244 56.071 55.803 0.039 0.000 0.909 92 Q CB -0.833 28.045 28.738 0.234 0.000 1.167 92 Q HN 0.262 nan 8.270 nan 0.000 0.418 93 V N 0.614 120.571 119.914 0.073 0.000 2.638 93 V HA 0.602 4.723 4.120 0.002 0.000 0.306 93 V C -2.135 174.016 176.094 0.094 0.000 1.052 93 V CA -2.082 60.310 62.300 0.154 0.000 0.885 93 V CB 2.079 34.061 31.823 0.264 0.000 0.999 93 V HN 0.159 nan 8.190 nan 0.000 0.424 94 P HA 0.165 nan 4.420 nan 0.000 0.268 94 P C -0.220 176.913 177.300 -0.280 0.000 1.204 94 P CA 0.168 63.159 63.100 -0.182 0.000 0.768 94 P CB 0.973 32.435 31.700 -0.398 0.000 0.842 95 D N 2.378 122.718 120.400 -0.100 0.000 2.144 95 D HA -0.134 4.507 4.640 0.002 0.000 0.199 95 D C 1.935 178.149 176.300 -0.143 0.000 0.984 95 D CA 1.118 55.109 54.000 -0.015 0.000 0.834 95 D CB -0.512 40.319 40.800 0.051 0.000 0.955 95 D HN 0.631 nan 8.370 nan 0.000 0.465 96 W N 0.523 121.701 121.300 -0.204 0.000 2.341 96 W HA -0.231 4.429 4.660 0.001 0.000 0.283 96 W C 1.380 177.687 176.519 -0.354 0.000 1.215 96 W CA 0.146 57.334 57.345 -0.262 0.000 1.211 96 W CB -1.365 27.915 29.460 -0.300 0.000 1.131 96 W HN -0.139 nan 8.180 nan 0.000 0.552 97 F N 1.243 120.457 119.950 -1.226 0.000 2.120 97 F HA -0.153 4.375 4.527 0.002 0.000 0.300 97 F C 1.747 176.910 175.800 -1.062 0.000 1.095 97 F CA 1.593 58.704 58.000 -1.483 0.000 1.249 97 F CB -1.255 36.350 39.000 -2.325 0.000 0.995 97 F HN -0.248 nan 8.300 nan 0.000 0.480 98 F N -0.007 119.847 119.950 -0.159 0.000 2.660 98 F HA 0.270 4.798 4.527 0.001 0.000 0.297 98 F C 0.063 175.812 175.800 -0.086 0.000 1.132 98 F CA -0.270 57.621 58.000 -0.182 0.000 1.372 98 F CB -0.946 37.879 39.000 -0.291 0.000 1.003 98 F HN -0.295 nan 8.300 nan 0.000 0.524 99 L N 1.149 122.397 121.223 0.041 0.000 2.317 99 L HA 0.371 4.712 4.340 0.002 0.000 0.281 99 L C -0.076 176.824 176.870 0.050 0.000 1.024 99 L CA -1.212 53.661 54.840 0.054 0.000 0.810 99 L CB 1.352 43.446 42.059 0.058 0.000 1.240 99 L HN 0.087 nan 8.230 nan 0.000 0.427 100 D N 0.546 120.970 120.400 0.040 0.000 2.393 100 D HA -0.007 4.634 4.640 0.002 0.000 0.246 100 D C 0.652 176.972 176.300 0.033 0.000 1.275 100 D CA -0.360 53.663 54.000 0.037 0.000 0.979 100 D CB 0.590 41.406 40.800 0.027 0.000 1.101 100 D HN 0.509 nan 8.370 nan 0.000 0.505 101 E N -1.074 119.144 120.200 0.029 0.000 2.333 101 E HA -0.146 4.204 4.350 0.002 0.000 0.198 101 E C 1.672 178.280 176.600 0.013 0.000 1.007 101 E CA 1.353 57.766 56.400 0.021 0.000 0.845 101 E CB -0.216 29.497 29.700 0.020 0.000 0.766 101 E HN 0.725 nan 8.360 nan 0.000 0.507 102 E N 0.357 120.565 120.200 0.014 0.000 2.479 102 E HA 0.169 4.520 4.350 0.002 0.000 0.193 102 E C 1.429 178.034 176.600 0.008 0.000 1.049 102 E CA 0.627 57.032 56.400 0.009 0.000 0.870 102 E CB -0.290 29.415 29.700 0.008 0.000 0.944 102 E HN 0.334 nan 8.360 nan 0.000 0.492 103 G N -1.989 106.819 108.800 0.014 0.000 2.157 103 G HA2 -0.048 3.912 3.960 0.002 0.000 0.239 103 G HA3 -0.048 3.912 3.960 0.002 0.000 0.239 103 G C 0.456 175.366 174.900 0.017 0.000 0.982 103 G CA 0.927 46.036 45.100 0.015 0.000 0.650 103 G HN 1.353 nan 8.290 nan 0.000 0.527 104 N N 1.216 119.926 118.700 0.017 0.000 2.443 104 N HA 0.796 5.537 4.740 0.002 0.000 0.295 104 N C -2.045 173.477 175.510 0.020 0.000 1.076 104 N CA -1.111 51.948 53.050 0.015 0.000 0.919 104 N CB 1.151 39.643 38.487 0.010 0.000 1.176 104 N HN 0.176 nan 8.380 nan 0.000 0.487 105 P HA 0.035 nan 4.420 nan 0.000 0.263 105 P C 0.485 177.792 177.300 0.012 0.000 1.195 105 P CA 0.190 63.303 63.100 0.022 0.000 0.762 105 P CB 0.386 32.090 31.700 0.007 0.000 0.799 106 M N 3.320 122.933 119.600 0.022 0.000 2.202 106 M HA -0.152 4.329 4.480 0.002 0.000 0.262 106 M C 1.867 178.159 176.300 -0.015 0.000 1.063 106 M CA 1.707 57.014 55.300 0.010 0.000 1.097 106 M CB -0.882 31.732 32.600 0.023 0.000 1.382 106 M HN 0.196 nan 8.290 nan 0.000 0.413 107 V N -2.121 117.772 119.914 -0.035 0.000 3.026 107 V HA -0.160 3.961 4.120 0.002 0.000 0.265 107 V C 1.480 177.553 176.094 -0.035 0.000 1.121 107 V CA 1.684 63.951 62.300 -0.054 0.000 1.142 107 V CB -0.961 30.811 31.823 -0.086 0.000 0.730 107 V HN 0.479 nan 8.190 nan 0.000 0.503 108 E N 0.255 120.441 120.200 -0.023 0.000 2.276 108 E HA 0.039 4.390 4.350 0.002 0.000 0.193 108 E C 0.949 177.542 176.600 -0.011 0.000 0.983 108 E CA 0.111 56.501 56.400 -0.016 0.000 0.861 108 E CB 0.147 29.840 29.700 -0.011 0.000 0.817 108 E HN 0.645 nan 8.360 nan 0.000 0.485 109 E N 0.953 121.148 120.200 -0.008 0.000 2.568 109 E HA -0.103 4.248 4.350 0.002 0.000 0.262 109 E C 0.584 177.180 176.600 -0.007 0.000 0.961 109 E CA 0.725 57.123 56.400 -0.005 0.000 0.945 109 E CB 0.706 30.406 29.700 -0.001 0.000 0.924 109 E HN 0.149 nan 8.360 nan 0.000 0.467 110 T N 0.567 115.119 114.554 -0.004 0.000 2.985 110 T HA 0.133 4.484 4.350 0.002 0.000 0.254 110 T C 0.521 175.219 174.700 -0.003 0.000 1.021 110 T CA -0.089 62.008 62.100 -0.005 0.000 0.957 110 T CB -0.126 68.740 68.868 -0.004 0.000 1.047 110 T HN 0.358 nan 8.240 nan 0.000 0.511 111 N N 1.907 120.606 118.700 -0.000 0.000 2.420 111 N HA 0.374 5.115 4.740 0.002 0.000 0.262 111 N C 1.411 176.922 175.510 0.001 0.000 1.144 111 N CA 0.832 53.883 53.050 0.001 0.000 0.952 111 N CB 0.975 39.464 38.487 0.003 0.000 1.081 111 N HN 0.383 nan 8.380 nan 0.000 0.480 112 E N 3.333 123.534 120.200 0.001 0.000 2.065 112 E HA -0.258 4.093 4.350 0.002 0.000 0.201 112 E C 1.870 178.472 176.600 0.004 0.000 1.016 112 E CA 2.053 58.453 56.400 0.000 0.000 0.818 112 E CB -1.321 28.380 29.700 0.001 0.000 0.749 112 E HN 0.804 nan 8.360 nan 0.000 0.453 113 A N 0.385 123.208 122.820 0.006 0.000 1.933 113 A HA -0.069 4.252 4.320 0.002 0.000 0.218 113 A C 2.285 179.875 177.584 0.011 0.000 1.175 113 A CA 2.398 54.440 52.037 0.009 0.000 0.628 113 A CB -0.254 18.752 19.000 0.009 0.000 0.814 113 A HN 0.386 nan 8.150 nan 0.000 0.444 114 K N 0.106 120.511 120.400 0.010 0.000 2.155 114 K HA 0.009 4.330 4.320 0.002 0.000 0.203 114 K C 2.042 178.650 176.600 0.013 0.000 1.052 114 K CA 1.259 57.553 56.287 0.012 0.000 0.948 114 K CB -0.279 32.226 32.500 0.010 0.000 0.728 114 K HN 0.466 nan 8.250 nan 0.000 0.448 115 R N -0.281 120.223 120.500 0.007 0.000 2.092 115 R HA -0.103 4.238 4.340 0.002 0.000 0.231 115 R C 2.230 178.536 176.300 0.011 0.000 1.119 115 R CA 1.374 57.477 56.100 0.005 0.000 0.970 115 R CB -0.216 30.081 30.300 -0.005 0.000 0.864 115 R HN 0.199 nan 8.270 nan 0.000 0.440 116 Q N 0.834 120.642 119.800 0.012 0.000 2.124 116 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 116 Q C 1.786 177.803 176.000 0.028 0.000 0.977 116 Q CA 1.981 57.796 55.803 0.019 0.000 0.850 116 Q CB -0.155 28.593 28.738 0.016 0.000 0.901 116 Q HN 0.335 nan 8.270 nan 0.000 0.429 117 A N 0.030 122.867 122.820 0.027 0.000 1.968 117 A HA -0.097 4.224 4.320 0.002 0.000 0.217 117 A C 1.807 179.416 177.584 0.042 0.000 1.169 117 A CA 1.250 53.308 52.037 0.034 0.000 0.638 117 A CB -0.414 18.603 19.000 0.029 0.000 0.812 117 A HN 0.415 nan 8.150 nan 0.000 0.446 118 N N 0.147 118.870 118.700 0.037 0.000 2.216 118 N HA -0.125 4.616 4.740 0.002 0.000 0.183 118 N C 1.690 177.234 175.510 0.058 0.000 1.017 118 N CA 1.307 54.383 53.050 0.044 0.000 0.861 118 N CB -0.324 38.182 38.487 0.031 0.000 0.986 118 N HN 0.619 nan 8.380 nan 0.000 0.428 119 K N 1.512 121.944 120.400 0.053 0.000 2.009 119 K HA -0.214 4.107 4.320 0.002 0.000 0.210 119 K C 2.066 178.723 176.600 0.096 0.000 1.049 119 K CA 2.059 58.390 56.287 0.072 0.000 0.929 119 K CB -0.103 32.432 32.500 0.058 0.000 0.714 119 K HN 0.237 nan 8.250 nan 0.000 0.440 120 E N 1.300 121.549 120.200 0.081 0.000 2.118 120 E HA -0.188 4.163 4.350 0.002 0.000 0.195 120 E C 1.835 178.496 176.600 0.103 0.000 0.992 120 E CA 1.477 57.930 56.400 0.088 0.000 0.804 120 E CB -0.790 28.951 29.700 0.069 0.000 0.741 120 E HN 0.339 nan 8.360 nan 0.000 0.458 121 L N -0.442 120.838 121.223 0.096 0.000 2.072 121 L HA 0.049 4.390 4.340 0.002 0.000 0.205 121 L C 2.459 179.414 176.870 0.142 0.000 1.079 121 L CA 1.895 56.800 54.840 0.109 0.000 0.752 121 L CB -0.402 41.710 42.059 0.089 0.000 0.906 121 L HN 0.387 nan 8.230 nan 0.000 0.436 122 L N -0.642 120.661 121.223 0.132 0.000 2.017 122 L HA -0.177 4.164 4.340 0.002 0.000 0.208 122 L C 2.327 179.333 176.870 0.225 0.000 1.073 122 L CA 1.868 56.798 54.840 0.149 0.000 0.745 122 L CB -0.759 41.368 42.059 0.114 0.000 0.894 122 L HN 0.301 nan 8.230 nan 0.000 0.432 123 L N -0.257 121.095 121.223 0.216 0.000 2.042 123 L HA -0.201 4.140 4.340 0.002 0.000 0.210 123 L C 2.946 179.938 176.870 0.203 0.000 1.076 123 L CA 1.697 56.669 54.840 0.220 0.000 0.749 123 L CB -1.438 40.727 42.059 0.176 0.000 0.893 123 L HN 0.477 nan 8.230 nan 0.000 0.432 124 E N 0.786 121.096 120.200 0.184 0.000 2.110 124 E HA -0.237 4.114 4.350 0.002 0.000 0.193 124 E C 2.215 178.957 176.600 0.237 0.000 0.988 124 E CA 1.483 57.992 56.400 0.181 0.000 0.804 124 E CB -0.570 29.220 29.700 0.150 0.000 0.745 124 E HN 0.516 nan 8.360 nan 0.000 0.458 125 R N -0.950 119.723 120.500 0.289 0.000 2.092 125 R HA 0.030 4.371 4.340 0.002 0.000 0.231 125 R C 2.512 179.111 176.300 0.499 0.000 1.119 125 R CA 1.270 57.626 56.100 0.427 0.000 0.970 125 R CB -0.389 30.218 30.300 0.511 0.000 0.864 125 R HN 0.420 nan 8.270 nan 0.000 0.440 126 L N 1.684 123.125 121.223 0.364 0.000 2.046 126 L HA -0.142 4.199 4.340 0.002 0.000 0.208 126 L C 1.700 178.734 176.870 0.273 0.000 1.077 126 L CA 1.816 56.826 54.840 0.283 0.000 0.747 126 L CB -0.328 41.844 42.059 0.187 0.000 0.896 126 L HN 0.122 nan 8.230 nan 0.000 0.432 127 E N -1.113 119.226 120.200 0.232 0.000 2.085 127 E HA -0.218 4.133 4.350 0.002 0.000 0.194 127 E C 1.965 178.680 176.600 0.192 0.000 0.994 127 E CA 1.818 58.336 56.400 0.197 0.000 0.801 127 E CB -0.307 29.504 29.700 0.185 0.000 0.743 127 E HN 0.525 nan 8.360 nan 0.000 0.453 128 T N -0.231 114.469 114.554 0.243 0.000 2.821 128 T HA -0.164 4.187 4.350 0.002 0.000 0.267 128 T C 1.675 176.563 174.700 0.314 0.000 1.046 128 T CA 1.543 63.783 62.100 0.233 0.000 1.139 128 T CB -0.279 68.755 68.868 0.277 0.000 0.871 128 T HN 0.279 nan 8.240 nan 0.000 0.454 129 H N 1.021 120.309 119.070 0.364 0.000 2.293 129 H HA 0.060 4.617 4.556 0.001 0.000 0.300 129 H C 2.049 177.559 175.328 0.303 0.000 1.082 129 H CA 1.555 57.873 56.048 0.450 0.000 1.308 129 H CB -0.485 29.609 29.762 0.553 0.000 1.375 129 H HN 0.293 nan 8.280 nan 0.000 0.495 130 I N 0.394 121.076 120.570 0.187 0.000 2.127 130 I HA -0.302 3.869 4.170 0.002 0.000 0.241 130 I C 2.667 178.713 176.117 -0.118 0.000 1.075 130 I CA 1.795 63.097 61.300 0.003 0.000 1.334 130 I CB -0.409 37.601 38.000 0.016 0.000 1.040 130 I HN 0.319 nan 8.210 nan 0.000 0.405 131 K N 0.709 121.022 120.400 -0.145 0.000 2.063 131 K HA -0.193 4.128 4.320 0.002 0.000 0.208 131 K C 2.054 178.443 176.600 -0.350 0.000 1.048 131 K CA 2.159 58.164 56.287 -0.471 0.000 0.928 131 K CB -0.129 31.917 32.500 -0.757 0.000 0.713 131 K HN 0.279 nan 8.250 nan 0.000 0.442 132 T N 0.836 115.282 114.554 -0.180 0.000 2.708 132 T HA -0.118 4.233 4.350 0.002 0.000 0.266 132 T C 1.952 176.583 174.700 -0.115 0.000 1.037 132 T CA 1.494 63.494 62.100 -0.167 0.000 1.146 132 T CB -0.229 68.551 68.868 -0.146 0.000 0.865 132 T HN 0.012 nan 8.240 nan 0.000 0.435 133 V N 1.279 121.196 119.914 0.004 0.000 2.295 133 V HA -0.148 3.973 4.120 0.002 0.000 0.246 133 V C 2.727 178.798 176.094 -0.038 0.000 1.049 133 V CA 1.322 63.676 62.300 0.089 0.000 1.024 133 V CB -0.749 31.149 31.823 0.126 0.000 0.648 133 V HN 0.312 nan 8.190 nan 0.000 0.447 134 V N -0.130 119.713 119.914 -0.119 0.000 2.287 134 V HA -0.239 3.882 4.120 0.002 0.000 0.248 134 V C 2.583 178.645 176.094 -0.053 0.000 1.053 134 V CA 1.925 64.167 62.300 -0.097 0.000 1.027 134 V CB -0.741 30.899 31.823 -0.304 0.000 0.646 134 V HN 0.560 nan 8.190 nan 0.000 0.447 135 E N -0.031 120.069 120.200 -0.168 0.000 2.160 135 E HA -0.250 4.101 4.350 0.002 0.000 0.195 135 E C 2.313 178.770 176.600 -0.238 0.000 0.991 135 E CA 1.270 57.564 56.400 -0.177 0.000 0.810 135 E CB -0.268 29.291 29.700 -0.234 0.000 0.742 135 E HN 0.550 nan 8.360 nan 0.000 0.466 136 R N -0.550 119.702 120.500 -0.412 0.000 2.127 136 R HA -0.060 4.281 4.340 0.002 0.000 0.217 136 R C 0.768 176.740 176.300 -0.546 0.000 1.074 136 R CA 0.739 56.421 56.100 -0.696 0.000 0.991 136 R CB 0.270 29.743 30.300 -1.378 0.000 0.895 136 R HN 0.136 nan 8.270 nan 0.000 0.450 137 Y N 0.129 120.409 120.300 -0.033 0.000 2.641 137 Y HA 0.191 4.741 4.550 0.001 0.000 0.248 137 Y C 1.140 177.120 175.900 0.133 0.000 1.170 137 Y CA -0.601 57.521 58.100 0.037 0.000 1.201 137 Y CB 0.424 38.920 38.460 0.059 0.000 1.232 137 Y HN 0.020 nan 8.280 nan 0.000 0.537 138 K N -0.595 119.987 120.400 0.303 0.000 2.209 138 K HA -0.135 4.186 4.320 0.002 0.000 0.204 138 K C 0.310 177.045 176.600 0.224 0.000 1.048 138 K CA 1.958 58.452 56.287 0.344 0.000 0.940 138 K CB -0.024 32.609 32.500 0.221 0.000 0.729 138 K HN 0.075 nan 8.250 nan 0.000 0.451 139 D N 1.054 121.541 120.400 0.145 0.000 2.340 139 D HA -0.019 4.622 4.640 0.002 0.000 0.220 139 D C 0.621 176.971 176.300 0.083 0.000 1.039 139 D CA 0.563 54.622 54.000 0.099 0.000 0.866 139 D CB 0.296 41.133 40.800 0.062 0.000 0.913 139 D HN 0.332 nan 8.370 nan 0.000 0.523 140 D N -0.288 120.168 120.400 0.092 0.000 2.455 140 D HA 0.040 4.681 4.640 0.002 0.000 0.228 140 D C 0.571 176.862 176.300 -0.015 0.000 1.070 140 D CA 0.131 54.156 54.000 0.042 0.000 0.881 140 D CB 1.631 42.461 40.800 0.049 0.000 1.087 140 D HN -0.040 nan 8.370 nan 0.000 0.498 141 V N 2.467 122.354 119.914 -0.046 0.000 2.488 141 V HA 0.085 4.206 4.120 0.002 0.000 0.277 141 V C 1.569 177.605 176.094 -0.096 0.000 1.046 141 V CA 0.504 62.669 62.300 -0.224 0.000 0.986 141 V CB 1.393 32.781 31.823 -0.726 0.000 0.989 141 V HN 0.214 nan 8.190 nan 0.000 0.475 142 T N 0.782 115.282 114.554 -0.091 0.000 3.023 142 T HA 0.579 4.930 4.350 0.002 0.000 0.253 142 T C 0.330 175.063 174.700 0.055 0.000 1.038 142 T CA 0.447 62.556 62.100 0.016 0.000 0.962 142 T CB 0.473 69.353 68.868 0.019 0.000 1.018 142 T HN 1.005 nan 8.240 nan 0.000 0.521 143 A N 0.327 123.118 122.820 -0.047 0.000 2.532 143 A HA 0.571 4.892 4.320 0.002 0.000 0.296 143 A C -2.158 175.418 177.584 -0.014 0.000 1.058 143 A CA -1.118 50.959 52.037 0.068 0.000 0.729 143 A CB 0.706 19.634 19.000 -0.121 0.000 1.285 143 A HN 0.371 nan 8.150 nan 0.000 0.396 144 W N 1.433 122.889 121.300 0.259 0.000 2.475 144 W HA 0.496 5.157 4.660 0.001 0.000 0.317 144 W C -0.684 175.986 176.519 0.252 0.000 1.046 144 W CA -0.173 57.322 57.345 0.249 0.000 1.215 144 W CB 1.642 31.201 29.460 0.165 0.000 1.335 144 W HN 0.576 nan 8.180 nan 0.000 0.471 145 D N 3.048 123.703 120.400 0.425 0.000 2.483 145 D HA 0.079 4.720 4.640 0.002 0.000 0.220 145 D C 1.300 177.746 176.300 0.244 0.000 1.173 145 D CA 0.165 54.337 54.000 0.287 0.000 0.964 145 D CB 0.940 41.879 40.800 0.232 0.000 1.046 145 D HN 0.104 nan 8.370 nan 0.000 0.517 146 V N 1.606 121.578 119.914 0.097 0.000 2.255 146 V HA -0.171 3.950 4.120 0.002 0.000 0.247 146 V C 1.231 177.164 176.094 -0.268 0.000 1.051 146 V CA 1.334 63.492 62.300 -0.237 0.000 1.018 146 V CB -0.389 30.859 31.823 -0.959 0.000 0.641 146 V HN 0.439 nan 8.190 nan 0.000 0.445 147 V N -1.978 117.776 119.914 -0.267 0.000 2.864 147 V HA 0.590 4.711 4.120 0.002 0.000 0.314 147 V C -0.746 175.343 176.094 -0.007 0.000 1.073 147 V CA -0.845 61.373 62.300 -0.136 0.000 0.956 147 V CB 1.952 33.681 31.823 -0.157 0.000 1.023 147 V HN 0.401 nan 8.190 nan 0.000 0.435 148 N N 1.604 120.337 118.700 0.054 0.000 2.352 148 N HA 0.312 5.053 4.740 0.002 0.000 0.291 148 N C -0.627 175.037 175.510 0.256 0.000 1.040 148 N CA -0.308 52.764 53.050 0.037 0.000 0.864 148 N CB 1.642 39.980 38.487 -0.250 0.000 1.440 148 N HN 1.009 nan 8.380 nan 0.000 0.483 149 E N 0.988 121.308 120.200 0.200 0.000 2.252 149 E HA -0.164 4.187 4.350 0.002 0.000 0.218 149 E C 0.995 177.758 176.600 0.273 0.000 1.253 149 E CA 0.355 56.928 56.400 0.288 0.000 0.705 149 E CB -1.589 28.485 29.700 0.623 0.000 1.172 149 E HN 0.504 nan 8.360 nan 0.000 0.369 150 V N -3.192 116.824 119.914 0.169 0.000 3.623 150 V HA 0.115 4.236 4.120 0.002 0.000 0.271 150 V C 0.903 177.023 176.094 0.044 0.000 1.248 150 V CA 0.126 62.520 62.300 0.157 0.000 1.156 150 V CB 0.457 32.361 31.823 0.135 0.000 0.870 150 V HN 0.152 nan 8.190 nan 0.000 0.453 151 V N 1.567 121.480 119.914 -0.002 0.000 2.539 151 V HA 0.440 4.560 4.120 0.002 0.000 0.292 151 V C -0.129 175.914 176.094 -0.085 0.000 1.045 151 V CA -0.357 61.911 62.300 -0.052 0.000 0.945 151 V CB 1.525 33.331 31.823 -0.030 0.000 0.993 151 V HN 0.431 nan 8.190 nan 0.000 0.464 152 D N 1.549 121.880 120.400 -0.115 0.000 2.354 152 D HA 0.199 4.840 4.640 0.002 0.000 0.247 152 D C 0.621 176.898 176.300 -0.038 0.000 1.138 152 D CA -0.235 53.708 54.000 -0.094 0.000 0.958 152 D CB 1.158 41.873 40.800 -0.141 0.000 1.144 152 D HN 0.556 nan 8.370 nan 0.000 0.458 153 D N 0.477 120.883 120.400 0.009 0.000 2.333 153 D HA 0.122 4.762 4.640 0.002 0.000 0.208 153 D C 0.747 177.095 176.300 0.080 0.000 0.984 153 D CA 0.303 54.339 54.000 0.059 0.000 0.873 153 D CB 0.551 41.423 40.800 0.120 0.000 0.935 153 D HN 0.386 nan 8.370 nan 0.000 0.521 154 G N -0.550 108.280 108.800 0.050 0.000 3.135 154 G HA2 0.392 4.353 3.960 0.002 0.000 0.159 154 G HA3 0.392 4.353 3.960 0.002 0.000 0.159 154 G C -0.518 174.406 174.900 0.041 0.000 1.244 154 G CA -0.181 44.956 45.100 0.061 0.000 0.965 154 G HN -0.031 nan 8.290 nan 0.000 0.599 155 T N 2.061 116.631 114.554 0.025 0.000 3.542 155 T HA 0.336 4.687 4.350 0.002 0.000 0.276 155 T C -1.583 173.090 174.700 -0.045 0.000 1.412 155 T CA -0.615 61.475 62.100 -0.017 0.000 1.664 155 T CB 1.632 70.575 68.868 0.124 0.000 0.863 155 T HN 0.361 nan 8.240 nan 0.000 0.661 156 P HA -0.043 nan 4.420 nan 0.000 0.223 156 P C 0.031 177.296 177.300 -0.059 0.000 1.151 156 P CA 0.883 63.944 63.100 -0.065 0.000 0.787 156 P CB 0.181 31.828 31.700 -0.090 0.000 0.788 157 N N -3.381 115.258 118.700 -0.101 0.000 2.525 157 N HA 0.370 5.111 4.740 0.002 0.000 0.270 157 N C 0.873 176.347 175.510 -0.058 0.000 1.321 157 N CA -0.208 52.809 53.050 -0.056 0.000 0.797 157 N CB 0.016 38.471 38.487 -0.052 0.000 1.529 157 N HN -0.220 nan 8.380 nan 0.000 0.491 158 E N 0.166 120.368 120.200 0.004 0.000 2.219 158 E HA -0.195 4.156 4.350 0.002 0.000 0.198 158 E C 1.367 177.996 176.600 0.048 0.000 0.998 158 E CA 1.610 58.034 56.400 0.041 0.000 0.818 158 E CB -0.778 28.954 29.700 0.053 0.000 0.741 158 E HN 0.646 nan 8.360 nan 0.000 0.477 159 R N -1.661 118.828 120.500 -0.019 0.000 2.317 159 R HA 0.302 4.643 4.340 0.002 0.000 0.208 159 R C 1.659 177.809 176.300 -0.250 0.000 0.914 159 R CA 0.365 56.453 56.100 -0.020 0.000 1.060 159 R CB 0.385 30.692 30.300 0.011 0.000 1.015 159 R HN 0.499 nan 8.270 nan 0.000 0.498 160 G N 1.769 110.232 108.800 -0.562 0.000 2.203 160 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 160 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 160 G C 0.038 174.650 174.900 -0.479 0.000 1.012 160 G CA 0.018 44.529 45.100 -0.981 0.000 0.749 160 G HN 0.189 nan 8.290 nan 0.000 0.512 161 L N 0.007 121.010 121.223 -0.368 0.000 2.349 161 L HA 0.340 4.681 4.340 0.002 0.000 0.275 161 L C 1.464 178.087 176.870 -0.411 0.000 1.115 161 L CA -0.849 53.790 54.840 -0.334 0.000 0.820 161 L CB 0.860 42.706 42.059 -0.356 0.000 1.135 161 L HN 0.293 nan 8.230 nan 0.000 0.445 162 R N 3.136 123.486 120.500 -0.250 0.000 2.484 162 R HA -0.006 4.335 4.340 0.002 0.000 0.293 162 R C -0.205 175.929 176.300 -0.278 0.000 1.023 162 R CA -0.065 55.903 56.100 -0.220 0.000 1.037 162 R CB 0.366 30.577 30.300 -0.149 0.000 0.951 162 R HN 0.593 nan 8.270 nan 0.000 0.418 163 E N 3.270 123.317 120.200 -0.254 0.000 2.392 163 E HA 0.024 4.375 4.350 0.002 0.000 0.307 163 E C 0.086 176.674 176.600 -0.020 0.000 1.505 163 E CA -0.229 56.101 56.400 -0.116 0.000 1.716 163 E CB 0.321 29.994 29.700 -0.045 0.000 1.450 163 E HN 0.623 nan 8.360 nan 0.000 0.484 164 S N -0.689 114.986 115.700 -0.043 0.000 2.641 164 S HA 0.059 4.530 4.470 0.002 0.000 0.261 164 S C 1.355 175.872 174.600 -0.139 0.000 1.257 164 S CA -0.697 57.435 58.200 -0.113 0.000 0.983 164 S CB 1.521 64.663 63.200 -0.096 0.000 0.990 164 S HN 0.186 nan 8.310 nan 0.000 0.572 165 V N 0.377 120.081 119.914 -0.350 0.000 2.469 165 V HA -0.138 3.983 4.120 0.002 0.000 0.251 165 V C 1.783 177.539 176.094 -0.563 0.000 1.064 165 V CA 1.846 63.800 62.300 -0.577 0.000 1.066 165 V CB -1.024 30.131 31.823 -1.115 0.000 0.667 165 V HN 0.867 nan 8.190 nan 0.000 0.461 166 W N -1.171 119.802 121.300 -0.545 0.000 2.358 166 W HA -0.170 4.491 4.660 0.001 0.000 0.303 166 W C 2.435 178.657 176.519 -0.496 0.000 1.208 166 W CA 1.749 58.679 57.345 -0.691 0.000 1.274 166 W CB -0.750 27.843 29.460 -1.444 0.000 1.138 166 W HN 0.405 nan 8.180 nan 0.000 0.515 167 Y N 1.289 121.499 120.300 -0.150 0.000 2.200 167 Y HA -0.246 4.304 4.550 0.001 0.000 0.290 167 Y C 2.366 178.272 175.900 0.009 0.000 1.137 167 Y CA 2.066 60.197 58.100 0.051 0.000 1.163 167 Y CB -0.697 37.815 38.460 0.086 0.000 0.988 167 Y HN 0.000 nan 8.280 nan 0.000 0.518 168 Q N -0.099 119.677 119.800 -0.040 0.000 2.096 168 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 168 Q C 2.197 178.104 176.000 -0.155 0.000 0.982 168 Q CA 2.253 57.985 55.803 -0.119 0.000 0.850 168 Q CB -0.156 28.537 28.738 -0.076 0.000 0.901 168 Q HN 0.566 nan 8.270 nan 0.000 0.422 169 I N -0.507 119.987 120.570 -0.128 0.000 2.703 169 I HA -0.101 4.070 4.170 0.002 0.000 0.259 169 I C 1.953 178.051 176.117 -0.033 0.000 1.151 169 I CA 1.357 62.612 61.300 -0.075 0.000 1.470 169 I CB 0.163 38.128 38.000 -0.058 0.000 1.112 169 I HN 0.253 nan 8.210 nan 0.000 0.437 170 T N -3.001 111.548 114.554 -0.008 0.000 3.058 170 T HA 0.479 4.830 4.350 0.002 0.000 0.278 170 T C 1.089 175.820 174.700 0.053 0.000 0.974 170 T CA 0.323 62.468 62.100 0.075 0.000 0.893 170 T CB 0.628 69.635 68.868 0.231 0.000 1.138 170 T HN 0.438 nan 8.240 nan 0.000 0.529 171 G N 3.047 111.767 108.800 -0.133 0.000 2.536 171 G HA2 -0.358 3.603 3.960 0.002 0.000 0.280 171 G HA3 -0.358 3.603 3.960 0.002 0.000 0.280 171 G C 0.363 175.420 174.900 0.262 0.000 1.152 171 G CA 0.773 45.733 45.100 -0.233 0.000 0.970 171 G HN 0.754 nan 8.290 nan 0.000 0.549 172 D N 0.529 121.066 120.400 0.229 0.000 2.369 172 D HA 0.182 4.823 4.640 0.002 0.000 0.211 172 D C 1.638 177.984 176.300 0.077 0.000 1.077 172 D CA 1.148 55.262 54.000 0.191 0.000 0.842 172 D CB -0.123 40.750 40.800 0.121 0.000 0.947 172 D HN 0.693 nan 8.370 nan 0.000 0.509 173 E N -0.166 120.124 120.200 0.150 0.000 2.160 173 E HA -0.214 4.137 4.350 0.002 0.000 0.195 173 E C 1.626 178.306 176.600 0.134 0.000 0.991 173 E CA 1.267 57.739 56.400 0.119 0.000 0.810 173 E CB -0.405 29.373 29.700 0.130 0.000 0.742 173 E HN 0.664 nan 8.360 nan 0.000 0.466 174 Y N -0.363 119.991 120.300 0.091 0.000 2.274 174 Y HA -0.127 4.424 4.550 0.002 0.000 0.290 174 Y C 1.885 177.758 175.900 -0.046 0.000 1.145 174 Y CA 0.779 58.901 58.100 0.037 0.000 1.203 174 Y CB -0.432 38.080 38.460 0.087 0.000 0.984 174 Y HN -0.070 nan 8.280 nan 0.000 0.533 175 I N 0.795 120.956 120.570 -0.682 0.000 2.233 175 I HA -0.207 3.964 4.170 0.002 0.000 0.243 175 I C 2.568 178.657 176.117 -0.046 0.000 1.093 175 I CA 1.314 62.329 61.300 -0.475 0.000 1.380 175 I CB -0.414 37.317 38.000 -0.448 0.000 1.067 175 I HN 0.152 nan 8.210 nan 0.000 0.413 176 R N 0.388 120.871 120.500 -0.029 0.000 2.083 176 R HA -0.126 4.215 4.340 0.002 0.000 0.237 176 R C 2.303 178.641 176.300 0.062 0.000 1.137 176 R CA 1.364 57.489 56.100 0.041 0.000 0.951 176 R CB -0.641 29.668 30.300 0.014 0.000 0.851 176 R HN 0.198 nan 8.270 nan 0.000 0.434 177 V N 1.107 121.044 119.914 0.038 0.000 2.343 177 V HA -0.232 3.889 4.120 0.002 0.000 0.247 177 V C 2.456 178.558 176.094 0.012 0.000 1.051 177 V CA 1.907 64.234 62.300 0.044 0.000 1.036 177 V CB -0.737 31.132 31.823 0.076 0.000 0.654 177 V HN 0.429 nan 8.190 nan 0.000 0.451 178 A N -0.367 122.420 122.820 -0.054 0.000 1.883 178 A HA -0.203 4.118 4.320 0.002 0.000 0.217 178 A C 2.043 179.513 177.584 -0.190 0.000 1.186 178 A CA 1.960 53.901 52.037 -0.161 0.000 0.624 178 A CB -0.715 18.101 19.000 -0.306 0.000 0.822 178 A HN 0.455 nan 8.150 nan 0.000 0.444 179 F N -0.013 119.882 119.950 -0.092 0.000 2.113 179 F HA -0.075 4.453 4.527 0.002 0.000 0.297 179 F C 2.466 178.208 175.800 -0.096 0.000 1.103 179 F CA 1.777 59.720 58.000 -0.095 0.000 1.248 179 F CB -0.481 38.460 39.000 -0.098 0.000 0.999 179 F HN 0.288 nan 8.300 nan 0.000 0.475 180 E N -0.677 119.588 120.200 0.108 0.000 2.110 180 E HA -0.171 4.180 4.350 0.002 0.000 0.193 180 E C 2.069 178.651 176.600 -0.030 0.000 0.988 180 E CA 1.820 58.234 56.400 0.023 0.000 0.804 180 E CB -0.256 29.453 29.700 0.015 0.000 0.745 180 E HN 0.321 nan 8.360 nan 0.000 0.458 181 T N 0.499 115.044 114.554 -0.015 0.000 2.857 181 T HA -0.053 4.298 4.350 0.002 0.000 0.266 181 T C 1.978 176.656 174.700 -0.036 0.000 1.048 181 T CA 0.939 63.041 62.100 0.004 0.000 1.139 181 T CB -0.139 68.783 68.868 0.089 0.000 0.874 181 T HN 0.226 nan 8.240 nan 0.000 0.455 182 A N 2.122 124.868 122.820 -0.125 0.000 1.877 182 A HA -0.130 4.191 4.320 0.002 0.000 0.216 182 A C 2.264 179.706 177.584 -0.237 0.000 1.186 182 A CA 2.009 53.875 52.037 -0.285 0.000 0.620 182 A CB -0.537 18.238 19.000 -0.373 0.000 0.822 182 A HN 0.342 nan 8.150 nan 0.000 0.443 183 R N 0.402 120.823 120.500 -0.132 0.000 2.081 183 R HA -0.119 4.222 4.340 0.002 0.000 0.235 183 R C 2.117 178.330 176.300 -0.144 0.000 1.131 183 R CA 2.260 58.299 56.100 -0.102 0.000 0.960 183 R CB -0.547 29.722 30.300 -0.052 0.000 0.856 183 R HN 0.546 nan 8.270 nan 0.000 0.436 184 K N -0.968 119.306 120.400 -0.210 0.000 2.020 184 K HA -0.207 4.114 4.320 0.002 0.000 0.212 184 K C 1.483 177.825 176.600 -0.430 0.000 1.050 184 K CA 1.960 58.024 56.287 -0.372 0.000 0.929 184 K CB -0.251 31.900 32.500 -0.581 0.000 0.714 184 K HN 0.286 nan 8.250 nan 0.000 0.443 185 Y N -0.795 119.436 120.300 -0.115 0.000 2.523 185 Y HA 0.180 4.731 4.550 0.002 0.000 0.279 185 Y C 1.901 177.724 175.900 -0.128 0.000 1.139 185 Y CA 0.496 58.525 58.100 -0.119 0.000 1.296 185 Y CB 0.222 38.599 38.460 -0.138 0.000 1.045 185 Y HN 0.182 nan 8.280 nan 0.000 0.538 186 A N -0.396 122.390 122.820 -0.058 0.000 2.063 186 A HA 0.541 4.862 4.320 0.002 0.000 0.211 186 A C 1.346 178.938 177.584 0.013 0.000 1.177 186 A CA 0.816 52.825 52.037 -0.047 0.000 0.759 186 A CB -0.462 18.412 19.000 -0.210 0.000 0.857 186 A HN 0.402 nan 8.150 nan 0.000 0.468 187 G N -2.983 105.803 108.800 -0.023 0.000 2.570 187 G HA2 0.353 4.314 3.960 0.002 0.000 0.686 187 G HA3 0.353 4.314 3.960 0.002 0.000 0.686 187 G C 0.255 175.154 174.900 -0.001 0.000 1.257 187 G CA 0.407 45.503 45.100 -0.005 0.000 0.846 187 G HN 0.957 nan 8.290 nan 0.000 0.627 188 E N -0.524 119.674 120.200 -0.002 0.000 2.268 188 E HA -0.053 4.297 4.350 0.002 0.000 0.195 188 E C 1.856 178.471 176.600 0.025 0.000 0.995 188 E CA 2.125 58.526 56.400 0.001 0.000 0.836 188 E CB -0.344 29.352 29.700 -0.006 0.000 0.763 188 E HN 0.609 nan 8.360 nan 0.000 0.491 189 D N -0.321 120.106 120.400 0.044 0.000 2.323 189 D HA 0.237 4.878 4.640 0.002 0.000 0.209 189 D C 0.857 177.222 176.300 0.109 0.000 0.973 189 D CA 0.780 54.820 54.000 0.066 0.000 0.874 189 D CB -0.021 40.818 40.800 0.065 0.000 0.930 189 D HN 0.528 nan 8.370 nan 0.000 0.521 190 A N 0.987 123.884 122.820 0.129 0.000 2.477 190 A HA 0.128 4.449 4.320 0.002 0.000 0.246 190 A C 0.320 178.044 177.584 0.233 0.000 1.078 190 A CA -0.037 52.136 52.037 0.226 0.000 0.770 190 A CB 0.205 19.338 19.000 0.223 0.000 1.011 190 A HN -0.062 nan 8.150 nan 0.000 0.494 191 K N 2.737 123.337 120.400 0.333 0.000 2.267 191 K HA 0.398 4.719 4.320 0.002 0.000 0.282 191 K C -1.089 175.786 176.600 0.459 0.000 1.078 191 K CA 0.108 56.589 56.287 0.323 0.000 0.903 191 K CB 0.790 33.548 32.500 0.430 0.000 1.111 191 K HN 0.600 nan 8.250 nan 0.000 0.475 192 L N 4.633 126.005 121.223 0.248 0.000 2.264 192 L HA 0.452 4.793 4.340 0.002 0.000 0.289 192 L C -0.515 176.507 176.870 0.254 0.000 1.044 192 L CA -0.677 54.380 54.840 0.363 0.000 0.807 192 L CB 0.091 42.376 42.059 0.376 0.000 1.192 192 L HN 0.387 nan 8.230 nan 0.000 0.425 193 F N 3.223 123.364 119.950 0.319 0.000 2.507 193 F HA 0.548 5.076 4.527 0.002 0.000 0.327 193 F C 0.125 176.085 175.800 0.266 0.000 1.068 193 F CA -0.803 57.331 58.000 0.225 0.000 0.965 193 F CB 2.083 41.142 39.000 0.097 0.000 1.192 193 F HN 0.280 nan 8.300 nan 0.000 0.476 194 I N 2.895 123.675 120.570 0.350 0.000 2.362 194 I HA 0.329 4.500 4.170 0.002 0.000 0.289 194 I C -0.912 175.245 176.117 0.066 0.000 0.994 194 I CA -0.205 61.239 61.300 0.240 0.000 1.158 194 I CB 0.491 38.591 38.000 0.168 0.000 1.315 194 I HN 0.604 nan 8.210 nan 0.000 0.451 195 N N 5.713 124.436 118.700 0.038 0.000 2.456 195 N HA 0.354 5.094 4.740 0.002 0.000 0.296 195 N C -1.495 173.973 175.510 -0.070 0.000 1.102 195 N CA -0.321 52.701 53.050 -0.047 0.000 0.924 195 N CB 1.240 39.705 38.487 -0.037 0.000 1.186 195 N HN 0.652 nan 8.380 nan 0.000 0.492 196 D N 0.287 120.622 120.400 -0.109 0.000 2.742 196 D HA 0.156 4.796 4.640 0.002 0.000 0.262 196 D C -1.432 174.847 176.300 -0.036 0.000 1.240 196 D CA -0.298 53.653 54.000 -0.082 0.000 0.752 196 D CB 0.978 41.690 40.800 -0.146 0.000 1.290 196 D HN 0.452 nan 8.370 nan 0.000 0.420 197 Y N -0.164 120.154 120.300 0.031 0.000 2.534 197 Y HA 0.532 5.083 4.550 0.002 0.000 0.329 197 Y C 0.818 176.774 175.900 0.094 0.000 1.154 197 Y CA -0.778 57.366 58.100 0.073 0.000 1.192 197 Y CB 0.506 39.061 38.460 0.159 0.000 1.275 197 Y HN 0.564 nan 8.280 nan 0.000 0.491 198 N N -0.527 118.318 118.700 0.241 0.000 2.735 198 N HA -0.241 4.500 4.740 0.002 0.000 0.248 198 N C 0.316 175.866 175.510 0.065 0.000 1.083 198 N CA 0.678 53.831 53.050 0.172 0.000 0.703 198 N CB -0.730 37.920 38.487 0.273 0.000 1.005 198 N HN 0.945 nan 8.380 nan 0.000 0.550 199 T N -3.045 111.551 114.554 0.069 0.000 3.072 199 T HA -0.057 4.294 4.350 0.002 0.000 0.266 199 T C 1.158 175.958 174.700 0.167 0.000 1.127 199 T CA 1.040 63.218 62.100 0.129 0.000 1.107 199 T CB 0.087 69.055 68.868 0.165 0.000 0.910 199 T HN 0.267 nan 8.240 nan 0.000 0.513 200 E N 1.242 121.478 120.200 0.059 0.000 2.447 200 E HA 0.218 4.569 4.350 0.002 0.000 0.195 200 E C 0.783 177.364 176.600 -0.031 0.000 1.028 200 E CA -0.029 56.358 56.400 -0.022 0.000 0.876 200 E CB 0.251 29.853 29.700 -0.164 0.000 0.885 200 E HN 0.677 nan 8.360 nan 0.000 0.500 201 V N -1.082 118.848 119.914 0.027 0.000 2.667 201 V HA 0.638 4.759 4.120 0.002 0.000 0.308 201 V C 0.182 176.317 176.094 0.068 0.000 1.048 201 V CA -0.982 61.363 62.300 0.074 0.000 0.928 201 V CB 1.624 33.572 31.823 0.207 0.000 1.004 201 V HN 0.099 nan 8.190 nan 0.000 0.444 202 T N 0.805 115.387 114.554 0.046 0.000 2.922 202 T HA 0.563 4.914 4.350 0.002 0.000 0.285 202 T C -0.978 173.746 174.700 0.041 0.000 1.005 202 T CA -1.042 61.064 62.100 0.010 0.000 1.061 202 T CB 1.287 70.138 68.868 -0.027 0.000 1.007 202 T HN 0.775 nan 8.240 nan 0.000 0.502 203 P HA 0.096 nan 4.420 nan 0.000 0.235 203 P C 1.255 178.524 177.300 -0.052 0.000 1.177 203 P CA 0.257 63.307 63.100 -0.083 0.000 0.785 203 P CB 0.254 31.887 31.700 -0.111 0.000 0.885 204 K N 1.049 121.510 120.400 0.102 0.000 2.059 204 K HA -0.213 4.108 4.320 0.002 0.000 0.212 204 K C 2.500 179.172 176.600 0.119 0.000 1.050 204 K CA 1.368 57.744 56.287 0.147 0.000 0.927 204 K CB -0.223 32.327 32.500 0.083 0.000 0.714 204 K HN -0.139 nan 8.250 nan 0.000 0.447 205 R N 0.708 121.258 120.500 0.083 0.000 2.091 205 R HA -0.170 4.171 4.340 0.002 0.000 0.238 205 R C 1.163 177.528 176.300 0.109 0.000 1.136 205 R CA 2.208 58.380 56.100 0.119 0.000 0.959 205 R CB -0.390 29.943 30.300 0.055 0.000 0.856 205 R HN 0.324 nan 8.270 nan 0.000 0.437 206 D N -0.458 119.936 120.400 -0.009 0.000 2.183 206 D HA -0.112 4.529 4.640 0.002 0.000 0.203 206 D C 1.920 178.260 176.300 0.066 0.000 0.969 206 D CA 0.862 54.847 54.000 -0.026 0.000 0.842 206 D CB -0.395 40.315 40.800 -0.150 0.000 0.957 206 D HN 0.377 nan 8.370 nan 0.000 0.484 207 H N 0.241 119.369 119.070 0.096 0.000 2.387 207 H HA -0.057 4.500 4.556 0.002 0.000 0.299 207 H C 2.149 177.537 175.328 0.099 0.000 1.090 207 H CA 0.554 56.647 56.048 0.075 0.000 1.332 207 H CB -0.303 29.479 29.762 0.033 0.000 1.386 207 H HN 0.124 nan 8.280 nan 0.000 0.516 208 L N 0.247 121.629 121.223 0.265 0.000 2.056 208 L HA -0.157 4.184 4.340 0.002 0.000 0.207 208 L C 2.325 179.391 176.870 0.326 0.000 1.078 208 L CA 1.408 56.387 54.840 0.231 0.000 0.749 208 L CB -0.959 41.232 42.059 0.220 0.000 0.901 208 L HN 0.073 nan 8.230 nan 0.000 0.433 209 Y N 0.804 121.261 120.300 0.261 0.000 2.097 209 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 209 Y C 2.446 178.402 175.900 0.094 0.000 1.152 209 Y CA 2.249 60.460 58.100 0.185 0.000 1.136 209 Y CB -0.401 38.021 38.460 -0.064 0.000 0.975 209 Y HN 0.362 nan 8.280 nan 0.000 0.498 210 N N 0.243 119.016 118.700 0.121 0.000 2.223 210 N HA -0.164 4.577 4.740 0.002 0.000 0.185 210 N C 1.863 177.362 175.510 -0.018 0.000 1.016 210 N CA 1.308 54.364 53.050 0.010 0.000 0.863 210 N CB -0.700 37.841 38.487 0.091 0.000 0.983 210 N HN 0.398 nan 8.380 nan 0.000 0.429 211 L N 1.516 122.760 121.223 0.034 0.000 1.994 211 L HA -0.127 4.214 4.340 0.002 0.000 0.208 211 L C 2.267 179.100 176.870 -0.062 0.000 1.071 211 L CA 1.345 56.185 54.840 -0.001 0.000 0.745 211 L CB -0.878 41.193 42.059 0.020 0.000 0.892 211 L HN 0.092 nan 8.230 nan 0.000 0.431 212 V N -2.575 117.299 119.914 -0.067 0.000 2.407 212 V HA -0.292 3.829 4.120 0.002 0.000 0.248 212 V C 2.310 178.304 176.094 -0.167 0.000 1.055 212 V CA 1.854 64.076 62.300 -0.131 0.000 1.049 212 V CB -1.293 30.481 31.823 -0.082 0.000 0.662 212 V HN 0.630 nan 8.190 nan 0.000 0.455 213 Q N 0.302 119.979 119.800 -0.205 0.000 2.002 213 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 213 Q C 2.279 178.194 176.000 -0.141 0.000 0.988 213 Q CA 2.106 57.780 55.803 -0.215 0.000 0.843 213 Q CB -0.417 28.152 28.738 -0.280 0.000 0.908 213 Q HN 0.678 nan 8.270 nan 0.000 0.420 214 D N 0.825 121.160 120.400 -0.108 0.000 2.106 214 D HA -0.182 4.459 4.640 0.002 0.000 0.191 214 D C 2.085 178.334 176.300 -0.084 0.000 0.997 214 D CA 1.142 55.098 54.000 -0.074 0.000 0.834 214 D CB -0.345 40.429 40.800 -0.044 0.000 0.956 214 D HN 0.202 nan 8.370 nan 0.000 0.448 215 L N 0.334 121.494 121.223 -0.105 0.000 2.042 215 L HA -0.159 4.182 4.340 0.002 0.000 0.210 215 L C 2.715 179.498 176.870 -0.145 0.000 1.076 215 L CA 0.666 55.429 54.840 -0.128 0.000 0.749 215 L CB -0.434 41.517 42.059 -0.180 0.000 0.893 215 L HN 0.052 nan 8.230 nan 0.000 0.432 216 L N -0.347 120.780 121.223 -0.160 0.000 2.131 216 L HA -0.189 4.152 4.340 0.002 0.000 0.210 216 L C 2.817 179.621 176.870 -0.110 0.000 1.092 216 L CA 1.027 55.777 54.840 -0.151 0.000 0.759 216 L CB -0.604 41.364 42.059 -0.152 0.000 0.903 216 L HN 0.252 nan 8.230 nan 0.000 0.435 217 A N -0.682 122.081 122.820 -0.096 0.000 1.969 217 A HA -0.175 4.146 4.320 0.002 0.000 0.218 217 A C 1.599 179.147 177.584 -0.061 0.000 1.169 217 A CA 1.530 53.524 52.037 -0.072 0.000 0.635 217 A CB -0.279 18.683 19.000 -0.063 0.000 0.810 217 A HN 0.329 nan 8.150 nan 0.000 0.445 218 D N -1.176 119.185 120.400 -0.064 0.000 2.328 218 D HA 0.284 4.925 4.640 0.002 0.000 0.226 218 D C 1.284 177.551 176.300 -0.055 0.000 1.066 218 D CA 0.987 54.956 54.000 -0.051 0.000 0.861 218 D CB 0.103 40.877 40.800 -0.044 0.000 0.912 218 D HN 0.567 nan 8.370 nan 0.000 0.521 219 G N 0.276 109.035 108.800 -0.069 0.000 2.157 219 G HA2 -0.287 3.674 3.960 0.002 0.000 0.248 219 G HA3 -0.287 3.674 3.960 0.002 0.000 0.248 219 G C 0.440 175.289 174.900 -0.084 0.000 0.979 219 G CA 0.086 45.144 45.100 -0.070 0.000 0.650 219 G HN 0.287 nan 8.290 nan 0.000 0.529 220 V N 2.883 122.731 119.914 -0.110 0.000 2.529 220 V HA 0.323 4.444 4.120 0.002 0.000 0.292 220 V C -0.949 175.026 176.094 -0.199 0.000 1.028 220 V CA -0.470 61.747 62.300 -0.138 0.000 1.074 220 V CB 1.096 32.811 31.823 -0.180 0.000 0.958 220 V HN 0.294 nan 8.190 nan 0.000 0.481 221 P HA 0.300 nan 4.420 nan 0.000 0.260 221 P C -0.649 176.497 177.300 -0.256 0.000 1.651 221 P CA 0.214 63.227 63.100 -0.146 0.000 1.139 221 P CB 0.058 31.730 31.700 -0.046 0.000 1.756 222 I N 2.795 123.126 120.570 -0.398 0.000 2.406 222 I HA 0.249 4.420 4.170 0.002 0.000 0.290 222 I C 0.808 176.733 176.117 -0.320 0.000 0.999 222 I CA -0.452 60.531 61.300 -0.529 0.000 1.124 222 I CB 2.143 39.697 38.000 -0.742 0.000 1.289 222 I HN 0.070 nan 8.210 nan 0.000 0.441 223 D N 4.248 124.461 120.400 -0.312 0.000 2.392 223 D HA 0.235 4.875 4.640 0.002 0.000 0.206 223 D C 0.691 176.671 176.300 -0.533 0.000 1.046 223 D CA 0.428 54.225 54.000 -0.339 0.000 0.865 223 D CB 1.570 42.212 40.800 -0.264 0.000 0.969 223 D HN 0.720 nan 8.370 nan 0.000 0.509 224 G N -0.188 108.138 108.800 -0.790 0.000 2.576 224 G HA2 0.431 4.392 3.960 0.002 0.000 0.290 224 G HA3 0.431 4.392 3.960 0.002 0.000 0.290 224 G C -1.761 172.887 174.900 -0.420 0.000 1.442 224 G CA -0.470 44.153 45.100 -0.796 0.000 0.792 224 G HN -0.083 nan 8.290 nan 0.000 0.491 225 V N 0.234 120.071 119.914 -0.128 0.000 2.417 225 V HA 0.728 4.849 4.120 0.002 0.000 0.291 225 V C 0.807 176.865 176.094 -0.060 0.000 1.024 225 V CA -0.102 62.048 62.300 -0.250 0.000 0.861 225 V CB 1.544 32.852 31.823 -0.859 0.000 0.985 225 V HN 1.139 nan 8.190 nan 0.000 0.436 226 G N 3.049 111.806 108.800 -0.072 0.000 2.319 226 G HA2 0.458 4.419 3.960 0.002 0.000 0.308 226 G HA3 0.458 4.419 3.960 0.002 0.000 0.308 226 G C -0.417 174.290 174.900 -0.322 0.000 1.117 226 G CA -0.346 44.675 45.100 -0.132 0.000 0.903 226 G HN 0.747 nan 8.290 nan 0.000 0.436 227 H N 2.809 121.787 119.070 -0.152 0.000 2.641 227 H HA 0.157 4.714 4.556 0.001 0.000 0.295 227 H C 0.757 175.962 175.328 -0.204 0.000 1.070 227 H CA -0.204 55.754 56.048 -0.150 0.000 1.257 227 H CB 1.983 31.666 29.762 -0.133 0.000 1.393 227 H HN 0.667 nan 8.280 nan 0.000 0.464 228 Q N 2.772 122.497 119.800 -0.126 0.000 2.135 228 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 228 Q C 1.025 176.807 176.000 -0.363 0.000 0.981 228 Q CA 1.119 56.740 55.803 -0.302 0.000 0.856 228 Q CB 0.121 28.720 28.738 -0.232 0.000 0.902 228 Q HN 0.863 nan 8.270 nan 0.000 0.425 229 A N 1.375 124.100 122.820 -0.159 0.000 2.739 229 A HA -0.172 4.149 4.320 0.002 0.000 0.296 229 A C -0.696 176.831 177.584 -0.095 0.000 1.488 229 A CA 0.464 52.436 52.037 -0.108 0.000 0.746 229 A CB -2.238 16.704 19.000 -0.097 0.000 1.047 229 A HN 0.476 nan 8.150 nan 0.000 0.477 230 H N 0.251 119.396 119.070 0.125 0.000 3.014 230 H HA 0.469 5.026 4.556 0.002 0.000 0.266 230 H C 0.838 176.281 175.328 0.192 0.000 1.455 230 H CA 0.879 57.051 56.048 0.206 0.000 1.402 230 H CB -0.202 29.718 29.762 0.263 0.000 1.626 230 H HN 0.822 nan 8.280 nan 0.000 0.520 231 I N -0.799 119.902 120.570 0.219 0.000 3.449 231 I HA 0.504 4.675 4.170 0.002 0.000 0.294 231 I C -0.186 176.056 176.117 0.210 0.000 1.163 231 I CA -1.235 60.169 61.300 0.174 0.000 1.010 231 I CB 1.786 39.776 38.000 -0.016 0.000 1.307 231 I HN 0.157 nan 8.210 nan 0.000 0.518 232 Q N 0.000 119.941 119.800 0.234 0.000 2.852 232 Q HA 0.508 4.849 4.340 0.002 0.000 0.262 232 Q C 0.610 176.662 176.000 0.087 0.000 1.051 232 Q CA -0.822 55.098 55.803 0.195 0.000 0.894 232 Q CB 2.502 31.426 28.738 0.310 0.000 1.381 232 Q HN 0.617 nan 8.270 nan 0.000 0.501 233 I N 0.271 120.879 120.570 0.064 0.000 2.500 233 I HA -0.173 3.998 4.170 0.002 0.000 0.252 233 I C 0.390 176.529 176.117 0.038 0.000 1.142 233 I CA 1.092 62.404 61.300 0.019 0.000 1.451 233 I CB 0.127 38.133 38.000 0.010 0.000 1.093 233 I HN 0.546 nan 8.210 nan 0.000 0.430 234 D N -1.744 118.713 120.400 0.095 0.000 2.474 234 D HA 0.061 4.701 4.640 0.002 0.000 0.213 234 D C -0.422 175.987 176.300 0.181 0.000 1.120 234 D CA 0.146 54.209 54.000 0.105 0.000 0.836 234 D CB 0.559 41.421 40.800 0.103 0.000 1.019 234 D HN 0.206 nan 8.370 nan 0.000 0.507 235 W N 1.451 122.753 121.300 0.003 0.000 2.998 235 W HA 0.433 5.094 4.660 0.001 0.000 0.335 235 W C -2.963 173.565 176.519 0.014 0.000 1.110 235 W CA -1.976 55.377 57.345 0.012 0.000 1.230 235 W CB 1.916 31.394 29.460 0.030 0.000 1.405 235 W HN -0.307 nan 8.180 nan 0.000 0.493 236 P HA 0.218 nan 4.420 nan 0.000 0.276 236 P C -0.103 176.984 177.300 -0.355 0.000 1.261 236 P CA -0.095 62.404 63.100 -1.002 0.000 0.800 236 P CB 0.724 31.826 31.700 -0.997 0.000 1.066 237 T N -1.623 112.802 114.554 -0.216 0.000 2.898 237 T HA 0.127 4.478 4.350 0.002 0.000 0.301 237 T C 1.522 176.139 174.700 -0.138 0.000 1.049 237 T CA -0.405 61.628 62.100 -0.112 0.000 1.095 237 T CB -0.095 68.740 68.868 -0.055 0.000 0.976 237 T HN 0.097 nan 8.240 nan 0.000 0.539 238 I N 1.116 121.619 120.570 -0.111 0.000 2.248 238 I HA -0.151 4.020 4.170 0.002 0.000 0.248 238 I C 2.220 178.272 176.117 -0.109 0.000 1.107 238 I CA 1.765 62.992 61.300 -0.122 0.000 1.373 238 I CB -1.309 36.633 38.000 -0.097 0.000 1.055 238 I HN 0.850 nan 8.210 nan 0.000 0.418 239 D N 0.576 120.924 120.400 -0.086 0.000 2.183 239 D HA -0.161 4.480 4.640 0.002 0.000 0.203 239 D C 2.101 178.348 176.300 -0.089 0.000 0.969 239 D CA 1.025 54.980 54.000 -0.075 0.000 0.842 239 D CB 0.176 40.942 40.800 -0.056 0.000 0.957 239 D HN 0.355 nan 8.370 nan 0.000 0.484 240 E N -0.228 119.909 120.200 -0.105 0.000 2.072 240 E HA -0.122 4.229 4.350 0.002 0.000 0.191 240 E C 2.305 178.831 176.600 -0.124 0.000 0.985 240 E CA 0.645 56.976 56.400 -0.116 0.000 0.801 240 E CB 0.019 29.631 29.700 -0.148 0.000 0.750 240 E HN 0.424 nan 8.360 nan 0.000 0.452 241 I N 0.892 121.373 120.570 -0.148 0.000 2.142 241 I HA -0.296 3.875 4.170 0.002 0.000 0.240 241 I C 2.809 178.852 176.117 -0.123 0.000 1.078 241 I CA 1.144 62.355 61.300 -0.149 0.000 1.343 241 I CB -0.327 37.574 38.000 -0.166 0.000 1.046 241 I HN 0.052 nan 8.210 nan 0.000 0.405 242 R N 0.764 121.201 120.500 -0.104 0.000 2.080 242 R HA -0.184 4.157 4.340 0.002 0.000 0.236 242 R C 2.298 178.553 176.300 -0.075 0.000 1.137 242 R CA 2.392 58.445 56.100 -0.078 0.000 0.943 242 R CB -0.465 29.796 30.300 -0.065 0.000 0.846 242 R HN 0.266 nan 8.270 nan 0.000 0.431 243 T N 0.133 114.635 114.554 -0.087 0.000 2.720 243 T HA -0.191 4.160 4.350 0.002 0.000 0.268 243 T C 1.865 176.486 174.700 -0.132 0.000 1.037 243 T CA 1.738 63.773 62.100 -0.108 0.000 1.144 243 T CB -0.385 68.414 68.868 -0.115 0.000 0.864 243 T HN 0.345 nan 8.240 nan 0.000 0.444 244 S N 0.613 116.259 115.700 -0.091 0.000 2.348 244 S HA -0.067 4.403 4.470 0.002 0.000 0.221 244 S C 2.159 176.811 174.600 0.087 0.000 1.033 244 S CA 1.248 59.436 58.200 -0.021 0.000 1.010 244 S CB -0.399 62.880 63.200 0.133 0.000 0.891 244 S HN 0.410 nan 8.310 nan 0.000 0.442 245 M N 0.756 120.388 119.600 0.054 0.000 2.159 245 M HA -0.096 4.385 4.480 0.002 0.000 0.263 245 M C 2.247 178.608 176.300 0.102 0.000 1.063 245 M CA 1.495 56.861 55.300 0.110 0.000 1.110 245 M CB -0.457 32.104 32.600 -0.066 0.000 1.374 245 M HN 0.439 nan 8.290 nan 0.000 0.411 246 E N 0.122 120.323 120.200 0.002 0.000 2.106 246 E HA -0.163 4.188 4.350 0.002 0.000 0.192 246 E C 1.995 178.569 176.600 -0.043 0.000 0.984 246 E CA 1.178 57.570 56.400 -0.013 0.000 0.806 246 E CB -0.095 29.580 29.700 -0.042 0.000 0.750 246 E HN 0.526 nan 8.360 nan 0.000 0.458 247 M N -0.169 119.329 119.600 -0.170 0.000 2.080 247 M HA -0.173 4.308 4.480 0.002 0.000 0.260 247 M C 1.862 178.107 176.300 -0.092 0.000 1.068 247 M CA 1.574 56.701 55.300 -0.287 0.000 1.109 247 M CB -0.235 31.926 32.600 -0.732 0.000 1.342 247 M HN 0.080 nan 8.290 nan 0.000 0.405 248 F N -0.124 119.937 119.950 0.186 0.000 2.259 248 F HA -0.005 4.523 4.527 0.002 0.000 0.298 248 F C 2.564 178.422 175.800 0.096 0.000 1.088 248 F CA 1.005 59.106 58.000 0.167 0.000 1.358 248 F CB -1.141 37.950 39.000 0.151 0.000 1.040 248 F HN 0.095 nan 8.300 nan 0.000 0.505 249 A N 0.316 123.267 122.820 0.219 0.000 1.930 249 A HA -0.002 4.319 4.320 0.002 0.000 0.217 249 A C 2.571 180.210 177.584 0.090 0.000 1.175 249 A CA 1.558 53.675 52.037 0.134 0.000 0.627 249 A CB -1.525 17.535 19.000 0.100 0.000 0.815 249 A HN 0.378 nan 8.150 nan 0.000 0.443 250 G N -0.436 108.412 108.800 0.080 0.000 2.470 250 G HA2 -0.073 3.888 3.960 0.002 0.000 0.220 250 G HA3 -0.073 3.888 3.960 0.002 0.000 0.220 250 G C 1.276 176.211 174.900 0.059 0.000 1.121 250 G CA 0.839 45.975 45.100 0.060 0.000 0.766 250 G HN 0.455 nan 8.290 nan 0.000 0.553 251 L N 0.045 121.315 121.223 0.077 0.000 2.591 251 L HA 0.262 4.603 4.340 0.002 0.000 0.228 251 L C 2.001 178.878 176.870 0.010 0.000 1.133 251 L CA 0.441 55.297 54.840 0.026 0.000 0.880 251 L CB 0.052 42.114 42.059 0.006 0.000 1.033 251 L HN 0.364 nan 8.230 nan 0.000 0.450 252 G N 0.358 109.175 108.800 0.029 0.000 2.175 252 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 252 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 252 G C 0.197 175.099 174.900 0.004 0.000 0.982 252 G CA -0.254 44.853 45.100 0.011 0.000 0.641 252 G HN 0.212 nan 8.290 nan 0.000 0.527 253 L N 0.716 121.957 121.223 0.029 0.000 2.375 253 L HA 0.568 4.909 4.340 0.002 0.000 0.271 253 L C 0.633 177.526 176.870 0.038 0.000 1.107 253 L CA -0.775 54.064 54.840 -0.002 0.000 0.806 253 L CB 0.863 42.934 42.059 0.021 0.000 1.146 253 L HN 0.206 nan 8.230 nan 0.000 0.447 254 D N 1.222 121.611 120.400 -0.019 0.000 2.348 254 D HA 0.244 4.884 4.640 0.002 0.000 0.249 254 D C -0.756 175.650 176.300 0.176 0.000 1.110 254 D CA -0.229 53.819 54.000 0.081 0.000 0.967 254 D CB 0.858 41.716 40.800 0.098 0.000 1.139 254 D HN 0.364 nan 8.370 nan 0.000 0.466 255 N N 1.445 120.286 118.700 0.235 0.000 2.292 255 N HA 0.383 5.124 4.740 0.002 0.000 0.303 255 N C -1.097 174.529 175.510 0.193 0.000 1.140 255 N CA -0.561 52.652 53.050 0.272 0.000 0.788 255 N CB 1.965 40.573 38.487 0.201 0.000 1.361 255 N HN 0.454 nan 8.380 nan 0.000 0.489 256 Q N 0.539 120.416 119.800 0.129 0.000 2.320 256 Q HA 0.349 4.690 4.340 0.002 0.000 0.272 256 Q C -1.327 174.570 176.000 -0.171 0.000 1.023 256 Q CA -0.700 55.026 55.803 -0.129 0.000 0.855 256 Q CB 2.910 31.462 28.738 -0.311 0.000 1.367 256 Q HN 0.243 nan 8.270 nan 0.000 0.406 257 V N 2.256 121.948 119.914 -0.369 0.000 2.385 257 V HA 0.141 4.262 4.120 0.002 0.000 0.269 257 V C 1.097 177.001 176.094 -0.316 0.000 1.043 257 V CA 0.486 62.559 62.300 -0.377 0.000 0.906 257 V CB 1.034 32.454 31.823 -0.672 0.000 0.995 257 V HN 1.050 nan 8.190 nan 0.000 0.467 258 T N 0.627 115.032 114.554 -0.250 0.000 3.015 258 T HA 0.217 4.568 4.350 0.002 0.000 0.250 258 T C 0.601 175.205 174.700 -0.160 0.000 1.057 258 T CA 0.097 62.061 62.100 -0.226 0.000 1.066 258 T CB 0.191 68.900 68.868 -0.265 0.000 0.959 258 T HN 0.626 nan 8.240 nan 0.000 0.488 259 E N 1.018 121.068 120.200 -0.249 0.000 4.120 259 E HA 0.316 4.667 4.350 0.002 0.000 0.202 259 E C -1.120 175.406 176.600 -0.125 0.000 1.067 259 E CA -0.487 55.796 56.400 -0.195 0.000 1.424 259 E CB 0.762 29.925 29.700 -0.894 0.000 1.164 259 E HN 0.219 nan 8.360 nan 0.000 0.439 260 L N 2.870 124.111 121.223 0.030 0.000 2.513 260 L HA 0.103 4.444 4.340 0.002 0.000 0.272 260 L C -0.739 176.466 176.870 0.558 0.000 1.187 260 L CA 0.701 55.634 54.840 0.156 0.000 0.895 260 L CB 0.059 42.119 42.059 0.002 0.000 1.147 260 L HN 0.157 nan 8.230 nan 0.000 0.483 261 D N 3.094 123.772 120.400 0.463 0.000 2.927 261 D HA 0.372 5.013 4.640 0.002 0.000 0.219 261 D C -1.297 175.167 176.300 0.273 0.000 1.248 261 D CA -0.512 53.775 54.000 0.478 0.000 0.861 261 D CB 1.335 42.429 40.800 0.489 0.000 1.677 261 D HN 0.178 nan 8.370 nan 0.000 0.511 262 V N 1.327 121.347 119.914 0.177 0.000 2.275 262 V HA 0.447 4.568 4.120 0.002 0.000 0.272 262 V C 0.443 176.554 176.094 0.027 0.000 1.028 262 V CA -0.689 61.631 62.300 0.033 0.000 0.810 262 V CB 0.821 32.523 31.823 -0.202 0.000 1.043 262 V HN 0.723 nan 8.190 nan 0.000 0.453 263 S N 4.039 119.765 115.700 0.045 0.000 2.572 263 S HA 0.310 4.781 4.470 0.002 0.000 0.279 263 S C 1.017 175.549 174.600 -0.114 0.000 1.341 263 S CA -0.383 57.808 58.200 -0.015 0.000 1.043 263 S CB 0.613 63.853 63.200 0.067 0.000 0.887 263 S HN 0.618 nan 8.310 nan 0.000 0.516 264 L N 3.107 124.120 121.223 -0.351 0.000 2.591 264 L HA 0.190 4.531 4.340 0.002 0.000 0.228 264 L C -0.454 176.110 176.870 -0.510 0.000 1.133 264 L CA 0.090 54.639 54.840 -0.485 0.000 0.880 264 L CB -0.351 41.287 42.059 -0.702 0.000 1.033 264 L HN 0.597 nan 8.230 nan 0.000 0.450 265 Y N -0.731 119.587 120.300 0.030 0.000 2.650 265 Y HA 0.686 5.237 4.550 0.002 0.000 0.331 265 Y C 0.939 176.848 175.900 0.015 0.000 1.082 265 Y CA -1.202 56.896 58.100 -0.004 0.000 1.171 265 Y CB 0.348 38.777 38.460 -0.052 0.000 1.326 265 Y HN -0.193 nan 8.280 nan 0.000 0.513 266 G N -0.765 108.132 108.800 0.162 0.000 2.641 266 G HA2 0.258 4.219 3.960 0.002 0.000 0.239 266 G HA3 0.258 4.219 3.960 0.002 0.000 0.239 266 G C -1.713 173.241 174.900 0.091 0.000 1.402 266 G CA -0.598 44.556 45.100 0.089 0.000 1.046 266 G HN 0.622 nan 8.290 nan 0.000 0.565 267 W N 1.006 122.191 121.300 -0.193 0.000 2.683 267 W HA 0.508 5.169 4.660 0.001 0.000 0.329 267 W C -2.358 173.990 176.519 -0.284 0.000 1.037 267 W CA -1.577 55.607 57.345 -0.268 0.000 1.232 267 W CB 1.475 30.766 29.460 -0.282 0.000 1.390 267 W HN 0.313 nan 8.180 nan 0.000 0.465 268 P HA 0.206 nan 4.420 nan 0.000 0.272 268 P C -2.368 174.391 177.300 -0.902 0.000 1.240 268 P CA -0.901 61.082 63.100 -1.862 0.000 0.791 268 P CB 0.271 30.735 31.700 -2.059 0.000 0.978 269 P HA 0.149 nan 4.420 nan 0.000 0.231 269 P C -0.415 176.568 177.300 -0.529 0.000 1.756 269 P CA 0.425 63.290 63.100 -0.391 0.000 0.990 269 P CB -0.367 31.221 31.700 -0.186 0.000 1.973 270 R N 2.084 122.303 120.500 -0.467 0.000 2.574 270 R HA 0.639 4.980 4.340 0.002 0.000 0.288 270 R C -2.824 173.282 176.300 -0.322 0.000 1.004 270 R CA -1.456 54.409 56.100 -0.392 0.000 0.895 270 R CB -0.129 29.998 30.300 -0.289 0.000 1.191 270 R HN 0.222 nan 8.270 nan 0.000 0.444 271 P HA 0.676 nan 4.420 nan 0.000 0.284 271 P C -0.801 176.122 177.300 -0.629 0.000 1.253 271 P CA -0.258 62.608 63.100 -0.390 0.000 0.800 271 P CB 1.935 33.452 31.700 -0.305 0.000 0.961 272 A N 2.634 125.037 122.820 -0.694 0.000 2.294 272 A HA 0.638 4.959 4.320 0.002 0.000 0.330 272 A C -0.368 176.902 177.584 -0.522 0.000 1.133 272 A CA -0.741 50.698 52.037 -0.997 0.000 0.836 272 A CB 0.257 18.692 19.000 -0.943 0.000 1.190 272 A HN 0.443 nan 8.150 nan 0.000 0.492 273 F N 1.580 121.505 119.950 -0.042 0.000 2.471 273 F HA 0.261 4.788 4.527 0.001 0.000 0.353 273 F C -0.758 175.053 175.800 0.019 0.000 1.113 273 F CA -1.111 56.904 58.000 0.025 0.000 1.262 273 F CB 0.559 39.601 39.000 0.071 0.000 1.146 273 F HN 0.482 nan 8.300 nan 0.000 0.578 274 P HA -0.077 nan 4.420 nan 0.000 0.217 274 P C 0.229 177.614 177.300 0.142 0.000 1.150 274 P CA 1.429 64.593 63.100 0.108 0.000 0.832 274 P CB 0.089 31.835 31.700 0.078 0.000 0.787 275 T N -6.057 108.603 114.554 0.177 0.000 2.838 275 T HA 0.293 4.644 4.350 0.002 0.000 0.292 275 T C 0.415 175.237 174.700 0.203 0.000 1.113 275 T CA -0.682 61.527 62.100 0.182 0.000 1.008 275 T CB 0.915 69.871 68.868 0.147 0.000 1.259 275 T HN -0.196 nan 8.240 nan 0.000 0.520 276 Y N 0.728 121.097 120.300 0.115 0.000 2.242 276 Y HA -0.039 4.511 4.550 0.001 0.000 0.291 276 Y C 2.006 177.967 175.900 0.102 0.000 1.137 276 Y CA 1.932 60.105 58.100 0.122 0.000 1.181 276 Y CB -0.231 38.297 38.460 0.112 0.000 0.989 276 Y HN 0.682 nan 8.280 nan 0.000 0.527 277 D N -0.333 120.186 120.400 0.199 0.000 2.264 277 D HA -0.105 4.535 4.640 0.002 0.000 0.208 277 D C 2.045 178.351 176.300 0.010 0.000 0.966 277 D CA 1.088 55.157 54.000 0.114 0.000 0.864 277 D CB -0.270 40.600 40.800 0.117 0.000 0.933 277 D HN 0.459 nan 8.370 nan 0.000 0.499 278 A N 0.545 123.362 122.820 -0.005 0.000 2.119 278 A HA 0.007 4.328 4.320 0.002 0.000 0.217 278 A C 1.279 178.656 177.584 -0.345 0.000 1.153 278 A CA -0.014 52.001 52.037 -0.036 0.000 0.692 278 A CB -0.334 18.744 19.000 0.130 0.000 0.799 278 A HN 0.155 nan 8.150 nan 0.000 0.458 279 I N 2.771 123.008 120.570 -0.555 0.000 2.505 279 I HA 0.103 4.274 4.170 0.002 0.000 0.287 279 I C -1.937 173.762 176.117 -0.695 0.000 1.104 279 I CA -1.571 59.086 61.300 -1.073 0.000 1.387 279 I CB 0.662 38.042 38.000 -1.033 0.000 1.404 279 I HN 0.170 nan 8.210 nan 0.000 0.528 280 P HA 0.051 nan 4.420 nan 0.000 0.275 280 P C -0.004 177.128 177.300 -0.280 0.000 1.228 280 P CA -0.416 62.490 63.100 -0.324 0.000 0.786 280 P CB 0.966 32.536 31.700 -0.217 0.000 0.927 281 Q N 1.221 120.992 119.800 -0.049 0.000 2.197 281 Q HA -0.207 4.133 4.340 0.002 0.000 0.207 281 Q C 1.747 177.758 176.000 0.017 0.000 0.984 281 Q CA 1.471 57.329 55.803 0.092 0.000 0.869 281 Q CB -0.350 28.448 28.738 0.100 0.000 0.906 281 Q HN 0.621 nan 8.270 nan 0.000 0.426 282 E N 0.920 121.091 120.200 -0.048 0.000 2.085 282 E HA -0.217 4.134 4.350 0.002 0.000 0.194 282 E C 1.735 178.289 176.600 -0.077 0.000 0.994 282 E CA 0.922 57.300 56.400 -0.036 0.000 0.801 282 E CB 0.140 29.822 29.700 -0.030 0.000 0.743 282 E HN 0.186 nan 8.360 nan 0.000 0.453 283 R N -0.267 120.103 120.500 -0.216 0.000 2.073 283 R HA -0.127 4.214 4.340 0.002 0.000 0.234 283 R C 2.447 178.603 176.300 -0.240 0.000 1.134 283 R CA 1.265 57.181 56.100 -0.306 0.000 0.952 283 R CB -1.074 28.875 30.300 -0.585 0.000 0.850 283 R HN 0.272 nan 8.270 nan 0.000 0.433 284 F N 1.695 121.603 119.950 -0.070 0.000 2.216 284 F HA -0.129 4.399 4.527 0.001 0.000 0.300 284 F C 2.595 178.409 175.800 0.024 0.000 1.085 284 F CA 0.974 58.959 58.000 -0.024 0.000 1.326 284 F CB -0.451 38.531 39.000 -0.030 0.000 1.027 284 F HN -0.022 nan 8.300 nan 0.000 0.497 285 Q N -0.049 119.854 119.800 0.173 0.000 2.123 285 Q HA 0.003 4.344 4.340 0.002 0.000 0.199 285 Q C 2.578 178.636 176.000 0.097 0.000 0.966 285 Q CA 1.289 57.168 55.803 0.127 0.000 0.845 285 Q CB -0.917 27.874 28.738 0.087 0.000 0.907 285 Q HN 0.396 nan 8.270 nan 0.000 0.439 286 A N 1.015 123.870 122.820 0.059 0.000 1.902 286 A HA -0.236 4.085 4.320 0.002 0.000 0.217 286 A C 2.089 179.711 177.584 0.063 0.000 1.181 286 A CA 1.718 53.781 52.037 0.043 0.000 0.623 286 A CB -0.580 18.426 19.000 0.011 0.000 0.818 286 A HN 0.429 nan 8.150 nan 0.000 0.443 287 Q N -0.467 119.384 119.800 0.085 0.000 2.124 287 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 287 Q C 2.133 178.269 176.000 0.227 0.000 0.977 287 Q CA 1.549 57.431 55.803 0.132 0.000 0.850 287 Q CB -0.343 28.509 28.738 0.190 0.000 0.901 287 Q HN 0.595 nan 8.270 nan 0.000 0.429 288 A N 1.188 124.140 122.820 0.221 0.000 1.877 288 A HA -0.216 4.105 4.320 0.002 0.000 0.216 288 A C 1.737 179.431 177.584 0.182 0.000 1.186 288 A CA 1.746 53.917 52.037 0.222 0.000 0.620 288 A CB -0.636 18.470 19.000 0.176 0.000 0.822 288 A HN 0.485 nan 8.150 nan 0.000 0.443 289 D N -0.764 119.712 120.400 0.126 0.000 2.144 289 D HA -0.157 4.484 4.640 0.002 0.000 0.199 289 D C 2.112 178.463 176.300 0.084 0.000 0.984 289 D CA 1.569 55.624 54.000 0.092 0.000 0.834 289 D CB -0.226 40.611 40.800 0.063 0.000 0.955 289 D HN 0.373 nan 8.370 nan 0.000 0.465 290 R N 0.197 120.738 120.500 0.068 0.000 2.081 290 R HA -0.159 4.182 4.340 0.002 0.000 0.235 290 R C 2.085 178.396 176.300 0.019 0.000 1.131 290 R CA 1.232 57.334 56.100 0.005 0.000 0.960 290 R CB -1.066 29.202 30.300 -0.053 0.000 0.856 290 R HN 0.170 nan 8.270 nan 0.000 0.436 291 Y N 0.593 120.952 120.300 0.100 0.000 2.224 291 Y HA -0.128 4.423 4.550 0.001 0.000 0.289 291 Y C 2.208 178.206 175.900 0.163 0.000 1.146 291 Y CA 1.949 60.146 58.100 0.162 0.000 1.182 291 Y CB -0.673 37.858 38.460 0.119 0.000 0.983 291 Y HN 0.327 nan 8.280 nan 0.000 0.524 292 N N 0.029 118.884 118.700 0.259 0.000 2.043 292 N HA -0.212 4.529 4.740 0.002 0.000 0.193 292 N C 1.702 177.300 175.510 0.146 0.000 1.037 292 N CA 2.012 55.173 53.050 0.185 0.000 0.851 292 N CB -0.283 38.279 38.487 0.125 0.000 1.027 292 N HN 0.372 nan 8.380 nan 0.000 0.422 293 Q N -0.748 119.099 119.800 0.079 0.000 2.096 293 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 293 Q C 1.957 177.917 176.000 -0.065 0.000 0.982 293 Q CA 1.182 56.991 55.803 0.010 0.000 0.850 293 Q CB -0.193 28.535 28.738 -0.017 0.000 0.901 293 Q HN 0.356 nan 8.270 nan 0.000 0.422 294 L N -0.482 120.685 121.223 -0.094 0.000 1.994 294 L HA -0.150 4.191 4.340 0.002 0.000 0.208 294 L C 1.837 178.347 176.870 -0.601 0.000 1.071 294 L CA 1.766 56.374 54.840 -0.385 0.000 0.745 294 L CB -0.450 41.434 42.059 -0.292 0.000 0.892 294 L HN 0.120 nan 8.230 nan 0.000 0.431 295 F N -0.106 119.709 119.950 -0.225 0.000 2.407 295 F HA -0.084 4.444 4.527 0.001 0.000 0.299 295 F C 2.400 178.267 175.800 0.111 0.000 1.097 295 F CA 0.865 58.859 58.000 -0.010 0.000 1.422 295 F CB -0.385 38.733 39.000 0.197 0.000 1.067 295 F HN 0.226 nan 8.300 nan 0.000 0.539 296 E N -0.179 120.128 120.200 0.178 0.000 2.106 296 E HA -0.199 4.152 4.350 0.002 0.000 0.192 296 E C 2.150 178.800 176.600 0.083 0.000 0.984 296 E CA 0.948 57.438 56.400 0.151 0.000 0.806 296 E CB -0.344 29.413 29.700 0.095 0.000 0.750 296 E HN 0.289 nan 8.360 nan 0.000 0.458 297 L N 0.528 121.722 121.223 -0.049 0.000 2.017 297 L HA -0.199 4.142 4.340 0.002 0.000 0.208 297 L C 2.081 178.974 176.870 0.038 0.000 1.073 297 L CA 1.699 56.496 54.840 -0.072 0.000 0.745 297 L CB -0.602 41.332 42.059 -0.208 0.000 0.894 297 L HN 0.061 nan 8.230 nan 0.000 0.432 298 Y N 0.473 120.735 120.300 -0.064 0.000 2.165 298 Y HA -0.239 4.312 4.550 0.001 0.000 0.286 298 Y C 2.720 178.781 175.900 0.269 0.000 1.155 298 Y CA 1.511 59.560 58.100 -0.084 0.000 1.164 298 Y CB -0.945 37.229 38.460 -0.476 0.000 0.978 298 Y HN 0.400 nan 8.280 nan 0.000 0.513 299 E N -0.066 120.424 120.200 0.484 0.000 2.047 299 E HA -0.237 4.114 4.350 0.002 0.000 0.191 299 E C 2.257 178.994 176.600 0.230 0.000 0.987 299 E CA 1.093 57.723 56.400 0.384 0.000 0.799 299 E CB -0.117 29.785 29.700 0.337 0.000 0.752 299 E HN 0.572 nan 8.360 nan 0.000 0.449 300 E N 0.593 120.895 120.200 0.171 0.000 2.085 300 E HA -0.204 4.147 4.350 0.002 0.000 0.194 300 E C 1.451 178.115 176.600 0.108 0.000 0.994 300 E CA 0.959 57.424 56.400 0.109 0.000 0.801 300 E CB 0.003 29.746 29.700 0.071 0.000 0.743 300 E HN 0.247 nan 8.360 nan 0.000 0.453 301 L N 1.852 123.153 121.223 0.131 0.000 2.685 301 L HA 0.051 4.392 4.340 0.002 0.000 0.233 301 L C 1.108 178.068 176.870 0.150 0.000 1.173 301 L CA -0.070 54.837 54.840 0.112 0.000 0.961 301 L CB 0.052 42.160 42.059 0.082 0.000 1.217 301 L HN 0.168 nan 8.230 nan 0.000 0.478 302 D N 0.667 121.190 120.400 0.205 0.000 2.384 302 D HA -0.186 4.455 4.640 0.002 0.000 0.222 302 D C 1.701 178.099 176.300 0.164 0.000 0.976 302 D CA 1.037 55.187 54.000 0.251 0.000 0.915 302 D CB 0.292 41.227 40.800 0.225 0.000 0.896 302 D HN 0.265 nan 8.370 nan 0.000 0.523 303 A N 0.292 123.181 122.820 0.116 0.000 2.067 303 A HA -0.039 4.282 4.320 0.002 0.000 0.217 303 A C 1.300 178.939 177.584 0.092 0.000 1.156 303 A CA 0.824 52.915 52.037 0.090 0.000 0.683 303 A CB 0.171 19.212 19.000 0.068 0.000 0.808 303 A HN 0.113 nan 8.150 nan 0.000 0.455 304 D N -1.032 119.426 120.400 0.097 0.000 2.535 304 D HA 0.248 4.889 4.640 0.002 0.000 0.229 304 D C -0.577 175.780 176.300 0.096 0.000 1.238 304 D CA 0.103 54.160 54.000 0.094 0.000 0.824 304 D CB 0.761 41.612 40.800 0.086 0.000 1.045 304 D HN 0.263 nan 8.370 nan 0.000 0.500 305 L N 1.853 123.137 121.223 0.101 0.000 2.406 305 L HA 0.150 4.491 4.340 0.002 0.000 0.270 305 L C 0.940 177.882 176.870 0.120 0.000 0.982 305 L CA -0.114 54.751 54.840 0.042 0.000 0.843 305 L CB 1.758 43.781 42.059 -0.060 0.000 1.225 305 L HN -0.172 nan 8.230 nan 0.000 0.412 306 S N 1.180 116.937 115.700 0.096 0.000 2.503 306 S HA 0.155 4.626 4.470 0.002 0.000 0.215 306 S C 0.479 175.148 174.600 0.116 0.000 1.003 306 S CA -0.158 58.126 58.200 0.141 0.000 0.910 306 S CB 0.442 63.730 63.200 0.147 0.000 0.790 306 S HN 0.482 nan 8.310 nan 0.000 0.514 307 S N -0.164 115.512 115.700 -0.040 0.000 2.542 307 S HA 0.586 5.057 4.470 0.002 0.000 0.276 307 S C -1.902 172.479 174.600 -0.364 0.000 1.148 307 S CA -0.526 57.610 58.200 -0.106 0.000 0.886 307 S CB 1.783 64.929 63.200 -0.091 0.000 1.109 307 S HN 0.205 nan 8.310 nan 0.000 0.458 308 V N 4.074 123.751 119.914 -0.395 0.000 2.380 308 V HA 0.523 4.644 4.120 0.002 0.000 0.286 308 V C -0.342 175.559 176.094 -0.322 0.000 1.015 308 V CA -0.419 61.524 62.300 -0.595 0.000 0.834 308 V CB 1.543 32.763 31.823 -1.005 0.000 1.009 308 V HN 0.918 nan 8.190 nan 0.000 0.428 309 T N 5.437 119.830 114.554 -0.269 0.000 2.797 309 T HA 0.638 4.989 4.350 0.002 0.000 0.279 309 T C -0.527 174.148 174.700 -0.041 0.000 0.991 309 T CA -0.188 61.867 62.100 -0.074 0.000 0.979 309 T CB 0.878 69.737 68.868 -0.015 0.000 0.943 309 T HN 0.242 nan 8.240 nan 0.000 0.444 310 F N 1.562 121.650 119.950 0.231 0.000 2.396 310 F HA 0.269 4.797 4.527 0.002 0.000 0.343 310 F C 0.721 176.700 175.800 0.298 0.000 1.104 310 F CA -0.903 57.291 58.000 0.323 0.000 1.161 310 F CB 0.880 40.053 39.000 0.289 0.000 1.146 310 F HN 0.611 nan 8.300 nan 0.000 0.522 311 W N 5.458 127.016 121.300 0.430 0.000 1.564 311 W HA 0.427 5.088 4.660 0.001 0.000 0.448 311 W C 0.103 176.860 176.519 0.396 0.000 0.601 311 W CA 0.215 57.740 57.345 0.301 0.000 2.326 311 W CB -0.333 29.318 29.460 0.317 0.000 1.355 311 W HN 0.672 nan 8.180 nan 0.000 0.382 312 G N 0.441 109.204 108.800 -0.063 0.000 2.368 312 G HA2 -0.009 3.952 3.960 0.002 0.000 0.302 312 G HA3 -0.009 3.952 3.960 0.002 0.000 0.302 312 G C -0.427 174.001 174.900 -0.786 0.000 1.329 312 G CA -0.733 44.156 45.100 -0.351 0.000 0.935 312 G HN 0.113 nan 8.290 nan 0.000 0.590 313 I N 0.410 120.613 120.570 -0.613 0.000 3.578 313 I HA 0.540 4.711 4.170 0.002 0.000 0.238 313 I C 1.447 177.414 176.117 -0.250 0.000 1.080 313 I CA 0.673 61.739 61.300 -0.389 0.000 1.538 313 I CB 0.003 37.903 38.000 -0.168 0.000 1.477 313 I HN 0.763 nan 8.210 nan 0.000 0.464 314 A N 0.239 123.063 122.820 0.007 0.000 2.350 314 A HA 0.343 4.664 4.320 0.002 0.000 0.318 314 A C -0.168 177.645 177.584 0.382 0.000 1.132 314 A CA -0.431 51.715 52.037 0.182 0.000 0.811 314 A CB 0.736 19.681 19.000 -0.092 0.000 1.313 314 A HN 0.252 nan 8.150 nan 0.000 0.454 315 D N 0.243 120.837 120.400 0.325 0.000 2.384 315 D HA -0.151 4.490 4.640 0.002 0.000 0.222 315 D C 1.465 177.844 176.300 0.132 0.000 0.976 315 D CA 1.640 55.801 54.000 0.268 0.000 0.915 315 D CB -0.282 40.615 40.800 0.161 0.000 0.896 315 D HN 0.777 nan 8.370 nan 0.000 0.523 316 N N -0.798 117.918 118.700 0.027 0.000 2.459 316 N HA -0.167 4.574 4.740 0.002 0.000 0.181 316 N C 0.530 176.150 175.510 0.183 0.000 1.046 316 N CA 0.371 53.436 53.050 0.025 0.000 0.904 316 N CB 0.004 38.440 38.487 -0.084 0.000 0.964 316 N HN 0.139 nan 8.380 nan 0.000 0.444 317 H N -0.272 118.897 119.070 0.165 0.000 3.092 317 H HA 0.355 4.912 4.556 0.001 0.000 0.308 317 H C -1.692 173.843 175.328 0.344 0.000 1.047 317 H CA -0.542 55.631 56.048 0.208 0.000 1.466 317 H CB 1.497 31.347 29.762 0.146 0.000 1.597 317 H HN 0.026 nan 8.280 nan 0.000 0.512 318 T N 4.900 119.511 114.554 0.096 0.000 3.097 318 T HA 0.056 4.407 4.350 0.002 0.000 0.332 318 T C 0.322 175.178 174.700 0.259 0.000 1.269 318 T CA -0.590 61.699 62.100 0.314 0.000 1.076 318 T CB 0.341 69.409 68.868 0.333 0.000 1.209 318 T HN 0.709 nan 8.240 nan 0.000 0.474 319 W N 5.588 126.978 121.300 0.151 0.000 2.538 319 W HA 0.058 4.718 4.660 0.001 0.000 0.254 319 W C 0.784 177.395 176.519 0.153 0.000 1.249 319 W CA 0.276 57.712 57.345 0.151 0.000 1.253 319 W CB -1.250 28.357 29.460 0.244 0.000 1.130 319 W HN 0.636 nan 8.180 nan 0.000 0.618 320 L N 0.985 122.029 121.223 -0.299 0.000 2.275 320 L HA -0.172 4.169 4.340 0.002 0.000 0.215 320 L C 2.166 178.977 176.870 -0.098 0.000 1.119 320 L CA 1.395 56.006 54.840 -0.382 0.000 0.790 320 L CB -0.717 41.230 42.059 -0.186 0.000 0.919 320 L HN -0.168 nan 8.230 nan 0.000 0.443 321 D N 0.015 120.422 120.400 0.011 0.000 2.178 321 D HA -0.156 4.485 4.640 0.002 0.000 0.202 321 D C 1.752 178.079 176.300 0.046 0.000 0.974 321 D CA 0.971 55.009 54.000 0.063 0.000 0.841 321 D CB -0.050 40.804 40.800 0.089 0.000 0.953 321 D HN 0.304 nan 8.370 nan 0.000 0.478 322 D N 0.598 121.025 120.400 0.045 0.000 2.097 322 D HA -0.098 4.543 4.640 0.002 0.000 0.195 322 D C 2.160 178.488 176.300 0.046 0.000 0.989 322 D CA 0.678 54.716 54.000 0.062 0.000 0.827 322 D CB -0.098 40.774 40.800 0.119 0.000 0.966 322 D HN 0.156 nan 8.370 nan 0.000 0.456 323 R N 0.848 121.350 120.500 0.004 0.000 2.096 323 R HA -0.063 4.278 4.340 0.002 0.000 0.235 323 R C 2.355 178.721 176.300 0.110 0.000 1.127 323 R CA 1.311 57.457 56.100 0.077 0.000 0.968 323 R CB -0.270 30.015 30.300 -0.026 0.000 0.861 323 R HN 0.105 nan 8.270 nan 0.000 0.440 324 A N 1.161 124.000 122.820 0.033 0.000 1.877 324 A HA -0.176 4.145 4.320 0.002 0.000 0.216 324 A C 2.039 179.616 177.584 -0.011 0.000 1.186 324 A CA 1.350 53.381 52.037 -0.010 0.000 0.620 324 A CB -0.368 18.646 19.000 0.023 0.000 0.822 324 A HN 0.221 nan 8.150 nan 0.000 0.443 325 R N -0.542 119.963 120.500 0.008 0.000 2.081 325 R HA -0.151 4.190 4.340 0.002 0.000 0.235 325 R C 2.280 178.559 176.300 -0.035 0.000 1.131 325 R CA 1.372 57.467 56.100 -0.008 0.000 0.960 325 R CB -0.468 29.837 30.300 0.009 0.000 0.856 325 R HN 0.804 nan 8.270 nan 0.000 0.436 326 E N 0.390 120.570 120.200 -0.033 0.000 2.171 326 E HA -0.220 4.131 4.350 0.002 0.000 0.197 326 E C 0.757 177.181 176.600 -0.294 0.000 0.997 326 E CA 1.357 57.672 56.400 -0.142 0.000 0.810 326 E CB 0.047 29.671 29.700 -0.127 0.000 0.738 326 E HN 0.449 nan 8.360 nan 0.000 0.467 327 Y N -0.591 119.614 120.300 -0.158 0.000 2.458 327 Y HA 0.249 4.800 4.550 0.002 0.000 0.256 327 Y C 0.595 176.374 175.900 -0.202 0.000 1.159 327 Y CA -0.088 57.885 58.100 -0.211 0.000 1.261 327 Y CB 0.819 39.087 38.460 -0.319 0.000 1.119 327 Y HN -0.005 nan 8.280 nan 0.000 0.524 328 N N 0.724 119.389 118.700 -0.059 0.000 2.497 328 N HA 0.075 4.816 4.740 0.002 0.000 0.284 328 N C -1.182 174.282 175.510 -0.078 0.000 1.459 328 N CA 0.129 53.123 53.050 -0.093 0.000 0.899 328 N CB 0.227 38.636 38.487 -0.131 0.000 1.316 328 N HN 0.240 nan 8.380 nan 0.000 0.500 329 D N 0.459 120.811 120.400 -0.080 0.000 2.737 329 D HA -0.169 4.472 4.640 0.002 0.000 0.238 329 D C 1.115 177.386 176.300 -0.048 0.000 1.157 329 D CA 1.123 55.082 54.000 -0.067 0.000 0.694 329 D CB -1.245 39.520 40.800 -0.059 0.000 1.021 329 D HN 0.565 nan 8.370 nan 0.000 0.420 330 G N -1.434 107.339 108.800 -0.045 0.000 2.189 330 G HA2 -0.174 3.787 3.960 0.002 0.000 0.267 330 G HA3 -0.174 3.787 3.960 0.002 0.000 0.267 330 G C 0.386 175.281 174.900 -0.009 0.000 0.975 330 G CA 0.593 45.679 45.100 -0.023 0.000 0.644 330 G HN 1.495 nan 8.290 nan 0.000 0.537 331 V N -3.149 116.755 119.914 -0.016 0.000 2.686 331 V HA 1.017 5.138 4.120 0.002 0.000 0.306 331 V C 0.105 176.194 176.094 -0.009 0.000 1.065 331 V CA 0.007 62.307 62.300 0.000 0.000 0.894 331 V CB 1.751 33.575 31.823 0.001 0.000 1.004 331 V HN 1.995 nan 8.190 nan 0.000 0.424 332 G N 2.538 111.353 108.800 0.025 0.000 2.405 332 G HA2 0.526 4.487 3.960 0.002 0.000 0.303 332 G HA3 0.526 4.487 3.960 0.002 0.000 0.303 332 G C -1.966 173.000 174.900 0.110 0.000 1.644 332 G CA -0.799 44.318 45.100 0.030 0.000 0.899 332 G HN 1.087 nan 8.290 nan 0.000 0.667 333 K N 1.019 121.537 120.400 0.196 0.000 2.507 333 K HA 0.605 4.926 4.320 0.002 0.000 0.251 333 K C -1.212 175.605 176.600 0.363 0.000 0.943 333 K CA -0.743 55.700 56.287 0.259 0.000 0.794 333 K CB 2.094 34.760 32.500 0.275 0.000 1.188 333 K HN 0.489 nan 8.250 nan 0.000 0.428 334 D N 1.834 122.413 120.400 0.299 0.000 2.442 334 D HA 0.729 5.370 4.640 0.002 0.000 0.254 334 D C -1.195 175.209 176.300 0.174 0.000 1.069 334 D CA -0.480 53.653 54.000 0.221 0.000 1.017 334 D CB 1.880 42.777 40.800 0.163 0.000 1.172 334 D HN 0.527 nan 8.370 nan 0.000 0.561 335 A N 1.412 124.281 122.820 0.081 0.000 3.277 335 A HA 0.322 4.643 4.320 0.002 0.000 0.281 335 A C -2.250 175.375 177.584 0.069 0.000 1.179 335 A CA -0.732 51.429 52.037 0.206 0.000 0.879 335 A CB 1.085 20.342 19.000 0.429 0.000 1.374 335 A HN 0.358 nan 8.150 nan 0.000 0.590 336 P HA 0.058 nan 4.420 nan 0.000 0.231 336 P C 0.158 177.380 177.300 -0.131 0.000 1.168 336 P CA 0.718 63.677 63.100 -0.236 0.000 0.779 336 P CB 0.060 31.493 31.700 -0.445 0.000 0.844 337 F N -0.044 120.046 119.950 0.233 0.000 2.452 337 F HA 0.217 4.745 4.527 0.001 0.000 0.353 337 F C 1.970 177.646 175.800 -0.205 0.000 1.089 337 F CA -1.092 56.916 58.000 0.012 0.000 1.080 337 F CB -0.394 38.575 39.000 -0.052 0.000 1.399 337 F HN -0.408 nan 8.300 nan 0.000 0.492 338 V N -2.205 117.456 119.914 -0.421 0.000 3.649 338 V HA 0.300 4.421 4.120 0.002 0.000 0.275 338 V C -0.541 175.131 176.094 -0.703 0.000 1.281 338 V CA 0.408 62.293 62.300 -0.693 0.000 1.143 338 V CB -1.336 29.868 31.823 -1.032 0.000 0.892 338 V HN 0.350 nan 8.190 nan 0.000 0.441 339 F N 2.206 122.094 119.950 -0.103 0.000 2.520 339 F HA 0.699 5.227 4.527 0.001 0.000 0.322 339 F C 0.095 175.852 175.800 -0.072 0.000 1.103 339 F CA -2.055 55.864 58.000 -0.135 0.000 0.926 339 F CB 1.355 40.278 39.000 -0.129 0.000 1.154 339 F HN 0.155 nan 8.300 nan 0.000 0.453 340 D N 2.485 122.906 120.400 0.034 0.000 2.451 340 D HA 0.294 4.935 4.640 0.002 0.000 0.259 340 D C -2.217 173.904 176.300 -0.298 0.000 1.201 340 D CA -2.193 51.728 54.000 -0.132 0.000 1.028 340 D CB 0.258 40.948 40.800 -0.184 0.000 1.095 340 D HN 0.151 nan 8.370 nan 0.000 0.539 341 P HA -0.120 nan 4.420 nan 0.000 0.218 341 P C 0.272 177.289 177.300 -0.472 0.000 1.146 341 P CA 1.196 64.018 63.100 -0.464 0.000 0.820 341 P CB 0.044 31.439 31.700 -0.507 0.000 0.778 342 N N -2.406 116.103 118.700 -0.320 0.000 2.235 342 N HA 0.060 4.801 4.740 0.002 0.000 0.209 342 N C -0.320 175.226 175.510 0.061 0.000 1.122 342 N CA -0.057 52.934 53.050 -0.098 0.000 0.845 342 N CB -0.152 38.370 38.487 0.058 0.000 1.004 342 N HN 0.145 nan 8.380 nan 0.000 0.499 343 Y N -0.532 119.778 120.300 0.015 0.000 4.272 343 Y HA -0.276 4.275 4.550 0.001 0.000 0.232 343 Y C 0.151 175.991 175.900 -0.100 0.000 1.149 343 Y CA 0.258 58.327 58.100 -0.053 0.000 1.961 343 Y CB -2.417 36.018 38.460 -0.042 0.000 1.611 343 Y HN 0.063 nan 8.280 nan 0.000 0.682 344 R N 0.500 121.024 120.500 0.039 0.000 2.474 344 R HA 0.630 4.971 4.340 0.002 0.000 0.295 344 R C 0.293 176.555 176.300 -0.065 0.000 0.980 344 R CA -0.604 55.458 56.100 -0.063 0.000 0.934 344 R CB 1.620 31.854 30.300 -0.111 0.000 1.101 344 R HN 0.109 nan 8.270 nan 0.000 0.469 345 V N 0.039 119.858 119.914 -0.159 0.000 2.872 345 V HA 0.152 4.273 4.120 0.002 0.000 0.307 345 V C 0.062 176.057 176.094 -0.164 0.000 1.072 345 V CA -0.151 62.013 62.300 -0.227 0.000 1.148 345 V CB 0.310 31.735 31.823 -0.664 0.000 0.954 345 V HN 0.662 nan 8.190 nan 0.000 0.490 346 K N 3.341 123.633 120.400 -0.179 0.000 2.258 346 K HA 0.494 4.815 4.320 0.002 0.000 0.236 346 K C -2.014 174.578 176.600 -0.013 0.000 1.008 346 K CA -1.875 54.339 56.287 -0.122 0.000 0.869 346 K CB 1.495 33.903 32.500 -0.154 0.000 1.171 346 K HN 0.294 nan 8.250 nan 0.000 0.447 347 P HA -0.238 nan 4.420 nan 0.000 0.217 347 P C 0.691 178.086 177.300 0.159 0.000 1.148 347 P CA 1.393 64.631 63.100 0.230 0.000 0.828 347 P CB 0.128 31.939 31.700 0.186 0.000 0.783 348 A N -1.418 121.433 122.820 0.052 0.000 1.972 348 A HA -0.204 4.117 4.320 0.002 0.000 0.219 348 A C 2.039 179.479 177.584 -0.239 0.000 1.169 348 A CA 1.222 53.235 52.037 -0.040 0.000 0.635 348 A CB -1.751 17.195 19.000 -0.089 0.000 0.810 348 A HN 0.171 nan 8.150 nan 0.000 0.446 349 F N -0.540 119.144 119.950 -0.445 0.000 2.075 349 F HA -0.198 4.330 4.527 0.002 0.000 0.297 349 F C 1.991 177.575 175.800 -0.359 0.000 1.113 349 F CA 1.888 59.533 58.000 -0.592 0.000 1.218 349 F CB -0.669 37.848 39.000 -0.805 0.000 0.984 349 F HN 0.391 nan 8.300 nan 0.000 0.472 350 W N 0.633 121.865 121.300 -0.114 0.000 2.350 350 W HA -0.169 4.492 4.660 0.002 0.000 0.289 350 W C 2.247 178.646 176.519 -0.201 0.000 1.215 350 W CA 0.649 57.905 57.345 -0.148 0.000 1.236 350 W CB -0.421 29.056 29.460 0.028 0.000 1.130 350 W HN -0.167 nan 8.180 nan 0.000 0.541 351 R N 0.599 121.131 120.500 0.053 0.000 2.280 351 R HA 0.004 4.345 4.340 0.002 0.000 0.207 351 R C 1.574 177.857 176.300 -0.029 0.000 1.043 351 R CA 1.139 57.262 56.100 0.038 0.000 1.006 351 R CB -0.953 29.399 30.300 0.087 0.000 0.885 351 R HN 0.522 nan 8.270 nan 0.000 0.467 352 I N -3.899 116.550 120.570 -0.201 0.000 4.154 352 I HA 0.234 4.405 4.170 0.002 0.000 0.334 352 I C 1.291 177.290 176.117 -0.198 0.000 1.371 352 I CA 0.007 61.200 61.300 -0.179 0.000 1.110 352 I CB 0.250 37.955 38.000 -0.491 0.000 1.085 352 I HN -0.216 nan 8.210 nan 0.000 0.398 353 I N 2.179 122.507 120.570 -0.404 0.000 3.228 353 I HA 0.070 4.241 4.170 0.002 0.000 0.279 353 I C 1.049 177.064 176.117 -0.171 0.000 1.221 353 I CA 0.360 61.423 61.300 -0.396 0.000 1.458 353 I CB -0.145 37.418 38.000 -0.727 0.000 1.105 353 I HN 0.436 nan 8.210 nan 0.000 0.445 354 D N 0.000 120.348 120.400 -0.087 0.000 6.856 354 D HA 0.000 4.641 4.640 0.002 0.000 0.175 354 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 354 D CB 0.000 40.814 40.800 0.024 0.000 0.688 354 D HN 0.000 nan 8.370 nan 0.000 0.683