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 3clo_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDVLQKEID EVYATHPTAH EALDNGIVEQ HQQFVRSLTE VNGGCAVISD DATA SEQUENCE LSNRKSYVTV HPWANFLGLT PEEAALSVID SXDEDCIYRR IHPEDLVEKR DATA SEQUENCE LXEYKFFQKT FSXSPGERLK YRGRCRLRXX NEKGVYQYID NLVQIXQNTP DATA SEQUENCE AGNVWLIFCL YSLSADQRPE QGIYATITQX ERGEVETLSL SEEHRNILSE DATA SEQUENCE REKEILRCIR KGLSSKEIAA TLYISVNTVN RHRQNILEKL SVGNSIEACR DATA SEQUENCE AAELXKLL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.905 174.900 0.008 0.000 0.946 0 G CA 0.000 45.111 45.100 0.019 0.000 0.502 3 V N -0.844 119.003 119.914 -0.111 0.000 3.040 3 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 3 V C 1.087 177.086 176.094 -0.159 0.000 1.115 3 V CA -0.779 61.444 62.300 -0.128 0.000 0.998 3 V CB 1.667 33.407 31.823 -0.137 0.000 1.042 3 V HN 0.834 nan 8.190 nan 0.000 0.433 4 L N -0.425 120.683 121.223 -0.190 0.000 4.429 4 L HA -0.228 4.111 4.340 -0.000 0.000 0.422 4 L C 1.801 178.524 176.870 -0.245 0.000 1.149 4 L CA 0.841 55.518 54.840 -0.272 0.000 0.972 4 L CB -1.137 40.724 42.059 -0.330 0.000 2.059 4 L HN 0.890 nan 8.230 nan 0.000 0.870 5 Q N 0.317 120.010 119.800 -0.179 0.000 2.079 5 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 5 Q C 2.053 177.958 176.000 -0.159 0.000 0.974 5 Q CA 1.840 57.550 55.803 -0.154 0.000 0.840 5 Q CB -0.078 28.593 28.738 -0.111 0.000 0.898 5 Q HN 0.621 nan 8.270 nan 0.000 0.430 6 K N 1.009 121.320 120.400 -0.148 0.000 2.026 6 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 6 K C 1.723 178.221 176.600 -0.170 0.000 1.048 6 K CA 1.367 57.575 56.287 -0.131 0.000 0.929 6 K CB 0.203 32.640 32.500 -0.106 0.000 0.713 6 K HN 0.014 nan 8.250 nan 0.000 0.439 7 E N 0.827 120.880 120.200 -0.245 0.000 2.110 7 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 7 E C 1.907 178.373 176.600 -0.224 0.000 0.988 7 E CA 1.258 57.478 56.400 -0.300 0.000 0.804 7 E CB -0.079 29.200 29.700 -0.703 0.000 0.745 7 E HN 0.358 nan 8.360 nan 0.000 0.458 8 I N 0.878 121.276 120.570 -0.286 0.000 2.202 8 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 8 I C 1.544 177.265 176.117 -0.660 0.000 1.091 8 I CA 1.018 62.114 61.300 -0.340 0.000 1.368 8 I CB -0.179 37.654 38.000 -0.278 0.000 1.058 8 I HN 0.040 nan 8.210 nan 0.000 0.410 9 D N 0.887 121.017 120.400 -0.450 0.000 2.149 9 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 9 D C 2.080 178.289 176.300 -0.151 0.000 0.990 9 D CA 1.200 55.034 54.000 -0.277 0.000 0.839 9 D CB -0.164 40.581 40.800 -0.091 0.000 0.948 9 D HN 0.418 nan 8.370 nan 0.000 0.460 10 E N -0.016 120.103 120.200 -0.134 0.000 2.106 10 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 10 E C 2.251 178.813 176.600 -0.062 0.000 0.984 10 E CA 0.438 56.803 56.400 -0.058 0.000 0.806 10 E CB 0.197 29.877 29.700 -0.034 0.000 0.750 10 E HN 0.103 nan 8.360 nan 0.000 0.458 11 V N 0.871 120.685 119.914 -0.167 0.000 2.295 11 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 11 V C 1.995 177.929 176.094 -0.265 0.000 1.049 11 V CA 1.656 63.789 62.300 -0.279 0.000 1.024 11 V CB -0.642 30.912 31.823 -0.447 0.000 0.648 11 V HN 0.247 nan 8.190 nan 0.000 0.447 12 Y N 0.861 120.974 120.300 -0.312 0.000 2.165 12 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 12 Y C 2.585 178.536 175.900 0.085 0.000 1.155 12 Y CA 0.818 58.857 58.100 -0.102 0.000 1.164 12 Y CB -1.530 36.877 38.460 -0.087 0.000 0.978 12 Y HN 0.232 nan 8.280 nan 0.000 0.513 13 A N -0.176 122.766 122.820 0.204 0.000 2.125 13 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 13 A C 2.260 179.955 177.584 0.185 0.000 1.156 13 A CA 1.925 54.060 52.037 0.163 0.000 0.671 13 A CB -1.222 17.835 19.000 0.094 0.000 0.794 13 A HN 0.542 nan 8.150 nan 0.000 0.459 14 T N -3.578 111.109 114.554 0.223 0.000 3.072 14 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 14 T C 0.710 175.678 174.700 0.447 0.000 1.127 14 T CA 1.155 63.425 62.100 0.284 0.000 1.107 14 T CB -0.573 68.465 68.868 0.283 0.000 0.910 14 T HN 0.653 nan 8.240 nan 0.000 0.513 15 H N 2.362 121.566 119.070 0.224 0.000 2.328 15 H HA 0.303 4.859 4.556 0.000 0.000 0.230 15 H C -2.548 172.851 175.328 0.119 0.000 1.481 15 H CA -2.160 53.981 56.048 0.156 0.000 1.306 15 H CB 0.696 30.536 29.762 0.130 0.000 1.531 15 H HN 0.377 nan 8.280 nan 0.000 0.533 16 P HA -0.008 nan 4.420 nan 0.000 0.268 16 P C 0.783 178.183 177.300 0.167 0.000 1.205 16 P CA 0.080 63.275 63.100 0.157 0.000 0.771 16 P CB 1.264 33.042 31.700 0.129 0.000 0.858 17 T N -2.721 111.874 114.554 0.068 0.000 3.209 17 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 17 T C 1.365 175.961 174.700 -0.174 0.000 0.977 17 T CA 0.326 62.346 62.100 -0.135 0.000 0.922 17 T CB -0.265 68.487 68.868 -0.193 0.000 1.152 17 T HN 0.263 nan 8.240 nan 0.000 0.527 18 A N 2.806 125.634 122.820 0.014 0.000 1.972 18 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 18 A C 2.204 179.785 177.584 -0.005 0.000 1.169 18 A CA 1.636 53.677 52.037 0.007 0.000 0.635 18 A CB -1.026 18.008 19.000 0.056 0.000 0.810 18 A HN 0.868 nan 8.150 nan 0.000 0.446 19 H N -0.151 118.887 119.070 -0.053 0.000 2.546 19 H HA 0.131 4.687 4.556 -0.000 0.000 0.277 19 H C -0.215 175.071 175.328 -0.071 0.000 1.004 19 H CA 0.837 56.853 56.048 -0.053 0.000 1.231 19 H CB -0.314 29.420 29.762 -0.046 0.000 1.382 19 H HN 0.537 nan 8.280 nan 0.000 0.580 20 E N 0.919 120.815 120.200 -0.507 0.000 2.231 20 E HA 0.567 4.917 4.350 -0.000 0.000 0.277 20 E C -0.720 175.718 176.600 -0.269 0.000 0.999 20 E CA -0.778 55.369 56.400 -0.421 0.000 0.827 20 E CB 1.767 31.137 29.700 -0.550 0.000 1.101 20 E HN 0.354 nan 8.360 nan 0.000 0.393 21 A N 4.617 127.318 122.820 -0.199 0.000 2.341 21 A HA 0.386 4.706 4.320 -0.000 0.000 0.326 21 A C -0.372 177.108 177.584 -0.174 0.000 1.402 21 A CA -0.501 51.450 52.037 -0.144 0.000 0.957 21 A CB -0.128 18.822 19.000 -0.083 0.000 1.151 21 A HN 0.529 nan 8.150 nan 0.000 0.533 22 L N 1.441 122.533 121.223 -0.219 0.000 2.343 22 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 22 L C -0.005 176.866 176.870 0.001 0.000 1.056 22 L CA -0.961 53.706 54.840 -0.287 0.000 0.804 22 L CB 1.336 42.963 42.059 -0.719 0.000 1.203 22 L HN 0.593 nan 8.230 nan 0.000 0.440 23 D N 1.551 122.053 120.400 0.169 0.000 2.336 23 D HA -0.025 4.615 4.640 -0.000 0.000 0.249 23 D C 0.791 177.295 176.300 0.340 0.000 1.213 23 D CA 0.296 54.433 54.000 0.229 0.000 0.870 23 D CB 0.631 41.552 40.800 0.203 0.000 1.076 23 D HN 0.474 nan 8.370 nan 0.000 0.483 24 N N 2.761 121.587 118.700 0.211 0.000 2.309 24 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 24 N C 1.668 177.226 175.510 0.079 0.000 1.018 24 N CA 0.849 54.002 53.050 0.173 0.000 0.876 24 N CB 0.103 38.653 38.487 0.104 0.000 0.972 24 N HN 0.559 nan 8.380 nan 0.000 0.434 25 G N 1.407 110.243 108.800 0.060 0.000 2.450 25 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 25 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 25 G C 1.610 176.488 174.900 -0.036 0.000 1.130 25 G CA 0.379 45.482 45.100 0.005 0.000 0.760 25 G HN 0.309 nan 8.290 nan 0.000 0.557 26 I N 0.246 120.805 120.570 -0.018 0.000 2.226 26 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 26 I C 2.732 178.747 176.117 -0.170 0.000 1.100 26 I CA 0.546 61.769 61.300 -0.128 0.000 1.374 26 I CB -0.177 37.730 38.000 -0.154 0.000 1.057 26 I HN 0.040 nan 8.210 nan 0.000 0.413 27 V N 0.721 120.538 119.914 -0.162 0.000 2.407 27 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 27 V C 2.473 178.496 176.094 -0.119 0.000 1.055 27 V CA 2.091 64.302 62.300 -0.149 0.000 1.049 27 V CB -0.625 31.130 31.823 -0.114 0.000 0.662 27 V HN 0.442 nan 8.190 nan 0.000 0.455 28 E N 0.062 120.191 120.200 -0.117 0.000 2.077 28 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 28 E C 2.261 178.802 176.600 -0.098 0.000 0.989 28 E CA 1.375 57.708 56.400 -0.112 0.000 0.800 28 E CB -0.209 29.441 29.700 -0.083 0.000 0.746 28 E HN 0.509 nan 8.360 nan 0.000 0.452 29 Q N -0.270 119.449 119.800 -0.134 0.000 2.084 29 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 29 Q C 2.214 178.117 176.000 -0.161 0.000 0.978 29 Q CA 1.469 57.168 55.803 -0.172 0.000 0.844 29 Q CB -0.528 28.052 28.738 -0.263 0.000 0.898 29 Q HN 0.576 nan 8.270 nan 0.000 0.426 30 H N 0.772 119.788 119.070 -0.090 0.000 2.387 30 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 30 H C 2.099 177.439 175.328 0.020 0.000 1.090 30 H CA 1.264 57.287 56.048 -0.042 0.000 1.332 30 H CB 0.206 29.897 29.762 -0.118 0.000 1.386 30 H HN 0.394 nan 8.280 nan 0.000 0.516 31 Q N 0.522 120.362 119.800 0.067 0.000 2.084 31 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 31 Q C 2.377 178.384 176.000 0.011 0.000 0.978 31 Q CA 1.214 57.026 55.803 0.015 0.000 0.844 31 Q CB 0.005 28.691 28.738 -0.087 0.000 0.898 31 Q HN 0.551 nan 8.270 nan 0.000 0.426 32 Q N -0.341 119.461 119.800 0.005 0.000 2.084 32 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 32 Q C 1.850 177.870 176.000 0.033 0.000 0.978 32 Q CA 1.361 57.166 55.803 0.004 0.000 0.844 32 Q CB -0.215 28.520 28.738 -0.006 0.000 0.898 32 Q HN 0.334 nan 8.270 nan 0.000 0.426 33 F N 0.634 120.542 119.950 -0.070 0.000 2.102 33 F HA -0.203 4.324 4.527 0.000 0.000 0.298 33 F C 1.949 177.721 175.800 -0.046 0.000 1.105 33 F CA 1.109 59.067 58.000 -0.071 0.000 1.239 33 F CB -0.477 38.458 39.000 -0.107 0.000 0.991 33 F HN -0.196 nan 8.300 nan 0.000 0.474 34 V N 1.258 120.973 119.914 -0.332 0.000 2.490 34 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 34 V C 2.592 178.565 176.094 -0.202 0.000 1.061 34 V CA 2.043 64.128 62.300 -0.358 0.000 1.064 34 V CB -0.620 31.185 31.823 -0.030 0.000 0.670 34 V HN 0.322 nan 8.190 nan 0.000 0.461 35 R N -0.502 119.927 120.500 -0.119 0.000 2.066 35 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 35 R C 2.557 178.801 176.300 -0.093 0.000 1.131 35 R CA 1.629 57.688 56.100 -0.068 0.000 0.955 35 R CB -0.485 29.791 30.300 -0.040 0.000 0.851 35 R HN 0.434 nan 8.270 nan 0.000 0.432 36 S N 1.309 116.931 115.700 -0.130 0.000 2.382 36 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 36 S C 1.773 176.280 174.600 -0.153 0.000 1.027 36 S CA 0.880 59.014 58.200 -0.109 0.000 0.991 36 S CB -0.191 62.972 63.200 -0.062 0.000 0.823 36 S HN 0.149 nan 8.310 nan 0.000 0.469 37 L N 2.291 123.332 121.223 -0.302 0.000 2.056 37 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 37 L C 2.555 179.352 176.870 -0.122 0.000 1.078 37 L CA 2.340 57.022 54.840 -0.264 0.000 0.749 37 L CB -1.567 40.205 42.059 -0.480 0.000 0.901 37 L HN 0.472 nan 8.230 nan 0.000 0.433 38 T N -3.784 110.717 114.554 -0.089 0.000 2.881 38 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 38 T C 1.579 176.173 174.700 -0.177 0.000 1.068 38 T CA 1.374 63.451 62.100 -0.038 0.000 1.131 38 T CB -0.588 68.313 68.868 0.054 0.000 0.871 38 T HN 0.502 nan 8.240 nan 0.000 0.479 39 E N 0.361 120.483 120.200 -0.130 0.000 2.478 39 E HA 0.066 4.416 4.350 -0.000 0.000 0.198 39 E C 1.743 178.218 176.600 -0.208 0.000 1.046 39 E CA 0.183 56.451 56.400 -0.220 0.000 0.870 39 E CB 0.099 29.767 29.700 -0.052 0.000 0.818 39 E HN 0.420 nan 8.360 nan 0.000 0.527 40 V N 1.558 121.399 119.914 -0.121 0.000 2.690 40 V HA -0.107 4.013 4.120 -0.000 0.000 0.240 40 V C 1.621 177.713 176.094 -0.003 0.000 1.078 40 V CA 1.254 63.536 62.300 -0.031 0.000 1.102 40 V CB -0.036 31.784 31.823 -0.005 0.000 0.800 40 V HN 0.338 nan 8.190 nan 0.000 0.479 41 N N 1.217 119.906 118.700 -0.018 0.000 2.398 41 N HA 0.108 4.848 4.740 -0.000 0.000 0.188 41 N C 1.417 176.972 175.510 0.075 0.000 1.122 41 N CA 0.841 53.913 53.050 0.036 0.000 0.866 41 N CB 0.070 38.586 38.487 0.048 0.000 0.970 41 N HN 0.450 nan 8.380 nan 0.000 0.462 42 G N -1.176 107.598 108.800 -0.043 0.000 2.258 42 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.274 42 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.274 42 G C 0.392 175.443 174.900 0.253 0.000 1.021 42 G CA 0.636 45.737 45.100 0.002 0.000 0.798 42 G HN 0.831 nan 8.290 nan 0.000 0.507 43 G N -1.878 107.057 108.800 0.225 0.000 3.175 43 G HA2 0.570 4.530 3.960 -0.000 0.000 0.153 43 G HA3 0.570 4.530 3.960 -0.000 0.000 0.153 43 G C -0.150 174.905 174.900 0.259 0.000 1.216 43 G CA 0.243 45.584 45.100 0.402 0.000 0.943 43 G HN 1.393 nan 8.290 nan 0.000 0.611 44 C N -0.248 119.229 119.300 0.295 0.000 2.535 44 C HA 0.838 5.298 4.460 -0.000 0.000 0.319 44 C C -0.130 175.017 174.990 0.262 0.000 1.171 44 C CA 0.029 59.175 59.018 0.214 0.000 1.394 44 C CB 0.247 28.064 27.740 0.129 0.000 1.990 44 C HN 1.074 nan 8.230 nan 0.000 0.466 45 A N 4.920 127.863 122.820 0.205 0.000 2.342 45 A HA 0.840 5.160 4.320 -0.000 0.000 0.323 45 A C -1.157 176.561 177.584 0.223 0.000 1.125 45 A CA -0.391 51.785 52.037 0.231 0.000 0.785 45 A CB 1.339 20.521 19.000 0.303 0.000 1.221 45 A HN 1.106 nan 8.150 nan 0.000 0.463 46 V N 3.563 123.609 119.914 0.220 0.000 2.487 46 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 46 V C -0.459 175.788 176.094 0.254 0.000 1.028 46 V CA -0.202 62.224 62.300 0.209 0.000 0.860 46 V CB 1.463 33.402 31.823 0.193 0.000 0.991 46 V HN 0.751 nan 8.190 nan 0.000 0.427 47 I N 3.371 124.097 120.570 0.259 0.000 2.354 47 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 47 I C 0.182 176.367 176.117 0.113 0.000 1.007 47 I CA -0.061 61.398 61.300 0.265 0.000 1.167 47 I CB 1.681 39.894 38.000 0.355 0.000 1.320 47 I HN 0.526 nan 8.210 nan 0.000 0.458 48 S N 4.612 120.361 115.700 0.081 0.000 2.465 48 S HA 0.143 4.613 4.470 -0.000 0.000 0.279 48 S C -0.222 174.363 174.600 -0.024 0.000 1.201 48 S CA -0.472 57.713 58.200 -0.025 0.000 1.053 48 S CB 0.796 63.986 63.200 -0.016 0.000 0.953 48 S HN 0.474 nan 8.310 nan 0.000 0.488 49 D N 3.052 123.414 120.400 -0.062 0.000 2.428 49 D HA 0.212 4.852 4.640 -0.000 0.000 0.221 49 D C 0.545 176.867 176.300 0.038 0.000 1.123 49 D CA -0.580 53.471 54.000 0.087 0.000 0.869 49 D CB 0.765 41.678 40.800 0.188 0.000 1.032 49 D HN 0.191 nan 8.370 nan 0.000 0.506 50 L N 3.115 124.359 121.223 0.036 0.000 2.362 50 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 50 L C 2.477 179.363 176.870 0.028 0.000 1.134 50 L CA 1.027 55.840 54.840 -0.044 0.000 0.807 50 L CB -0.949 41.065 42.059 -0.075 0.000 0.927 50 L HN 0.459 nan 8.230 nan 0.000 0.447 51 S N 0.344 116.099 115.700 0.091 0.000 2.387 51 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 51 S C 1.484 176.106 174.600 0.038 0.000 1.026 51 S CA 1.035 59.246 58.200 0.018 0.000 0.972 51 S CB -0.400 62.761 63.200 -0.067 0.000 0.814 51 S HN 0.613 nan 8.310 nan 0.000 0.477 52 N N -0.120 118.626 118.700 0.076 0.000 2.177 52 N HA 0.164 4.904 4.740 -0.000 0.000 0.218 52 N C -0.197 175.331 175.510 0.031 0.000 1.182 52 N CA -0.277 52.810 53.050 0.061 0.000 0.882 52 N CB -0.171 38.376 38.487 0.100 0.000 1.052 52 N HN 0.040 nan 8.380 nan 0.000 0.519 53 R N -0.084 120.421 120.500 0.008 0.000 3.627 53 R HA -0.171 4.169 4.340 -0.000 0.000 0.281 53 R C -0.781 175.490 176.300 -0.047 0.000 1.140 53 R CA 0.687 56.776 56.100 -0.018 0.000 0.761 53 R CB -2.516 27.791 30.300 0.012 0.000 1.181 53 R HN 0.587 nan 8.270 nan 0.000 0.472 54 K N -0.072 120.265 120.400 -0.106 0.000 2.166 54 K HA 0.557 4.876 4.320 -0.000 0.000 0.245 54 K C -0.009 176.332 176.600 -0.432 0.000 0.967 54 K CA -0.569 55.589 56.287 -0.215 0.000 0.863 54 K CB 1.751 34.130 32.500 -0.202 0.000 1.107 54 K HN -0.080 nan 8.250 nan 0.000 0.436 55 S N 0.948 116.393 115.700 -0.425 0.000 2.513 55 S HA 0.452 4.922 4.470 -0.000 0.000 0.299 55 S C -1.510 172.822 174.600 -0.446 0.000 1.087 55 S CA -0.725 57.225 58.200 -0.416 0.000 1.012 55 S CB 0.514 63.650 63.200 -0.108 0.000 1.044 55 S HN 0.337 nan 8.310 nan 0.000 0.485 56 Y N 1.083 121.429 120.300 0.077 0.000 2.356 56 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 56 Y C -0.188 175.757 175.900 0.074 0.000 0.958 56 Y CA -1.031 57.109 58.100 0.066 0.000 1.196 56 Y CB 0.490 38.986 38.460 0.061 0.000 1.137 56 Y HN 0.239 nan 8.280 nan 0.000 0.485 57 V N 3.622 123.634 119.914 0.163 0.000 2.394 57 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 57 V C -0.137 176.011 176.094 0.090 0.000 1.031 57 V CA -0.594 61.771 62.300 0.108 0.000 0.881 57 V CB 1.581 33.434 31.823 0.048 0.000 0.982 57 V HN 0.810 nan 8.190 nan 0.000 0.451 58 T N 4.399 119.007 114.554 0.091 0.000 2.786 58 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 58 T C -0.457 174.270 174.700 0.045 0.000 0.992 58 T CA -0.460 61.675 62.100 0.058 0.000 0.954 58 T CB 1.586 70.493 68.868 0.064 0.000 0.934 58 T HN 0.320 nan 8.240 nan 0.000 0.440 59 V N 4.075 123.991 119.914 0.003 0.000 2.409 59 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 59 V C 0.157 176.236 176.094 -0.024 0.000 1.020 59 V CA -0.977 61.313 62.300 -0.017 0.000 0.848 59 V CB 1.203 32.984 31.823 -0.071 0.000 0.990 59 V HN 0.857 nan 8.190 nan 0.000 0.430 60 H N 6.908 125.931 119.070 -0.078 0.000 2.629 60 H HA 0.200 4.756 4.556 -0.000 0.000 0.357 60 H C -1.765 173.483 175.328 -0.132 0.000 1.121 60 H CA -1.440 54.528 56.048 -0.134 0.000 1.406 60 H CB 2.277 31.957 29.762 -0.137 0.000 1.456 60 H HN 0.351 nan 8.280 nan 0.000 0.579 61 P HA -0.160 nan 4.420 nan 0.000 0.218 61 P C 0.786 178.178 177.300 0.153 0.000 1.146 61 P CA 1.138 64.108 63.100 -0.216 0.000 0.813 61 P CB 0.045 31.524 31.700 -0.369 0.000 0.778 62 W N -0.863 120.607 121.300 0.283 0.000 3.256 62 W HA 0.373 5.033 4.660 0.000 0.000 0.269 62 W C 0.996 177.600 176.519 0.142 0.000 1.310 62 W CA -0.564 56.910 57.345 0.215 0.000 1.673 62 W CB -1.351 28.257 29.460 0.247 0.000 1.115 62 W HN -0.089 nan 8.180 nan 0.000 0.686 63 A N 1.385 124.342 122.820 0.228 0.000 3.033 63 A HA 0.076 4.396 4.320 -0.000 0.000 0.250 63 A C 1.440 178.790 177.584 -0.390 0.000 1.633 63 A CA 0.037 51.982 52.037 -0.154 0.000 1.290 63 A CB -0.951 17.879 19.000 -0.284 0.000 1.048 63 A HN 0.098 nan 8.150 nan 0.000 0.648 64 N N 0.383 119.033 118.700 -0.084 0.000 2.396 64 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 64 N C 1.284 176.743 175.510 -0.084 0.000 1.028 64 N CA 1.361 54.370 53.050 -0.067 0.000 0.893 64 N CB -0.387 38.127 38.487 0.045 0.000 0.967 64 N HN 0.850 nan 8.380 nan 0.000 0.440 65 F N 0.152 120.125 119.950 0.039 0.000 2.408 65 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 65 F C 1.731 177.527 175.800 -0.007 0.000 1.090 65 F CA 0.502 58.515 58.000 0.021 0.000 1.427 65 F CB -0.822 38.204 39.000 0.045 0.000 1.070 65 F HN -0.104 nan 8.300 nan 0.000 0.549 66 L N 0.794 121.678 121.223 -0.566 0.000 2.240 66 L HA 0.198 4.538 4.340 -0.000 0.000 0.211 66 L C 2.130 178.885 176.870 -0.192 0.000 1.106 66 L CA 0.892 55.508 54.840 -0.373 0.000 0.793 66 L CB -1.051 40.705 42.059 -0.506 0.000 0.927 66 L HN 0.496 nan 8.230 nan 0.000 0.446 67 G N 0.491 109.192 108.800 -0.164 0.000 2.153 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 67 G C 0.291 175.124 174.900 -0.111 0.000 0.994 67 G CA -0.075 44.958 45.100 -0.112 0.000 0.698 67 G HN 0.202 nan 8.290 nan 0.000 0.521 68 L N 0.990 122.133 121.223 -0.134 0.000 2.473 68 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 68 L C 1.610 178.430 176.870 -0.084 0.000 1.215 68 L CA 0.308 55.081 54.840 -0.113 0.000 0.823 68 L CB 0.412 42.393 42.059 -0.130 0.000 1.099 68 L HN 0.418 nan 8.230 nan 0.000 0.483 69 T N -1.938 112.575 114.554 -0.068 0.000 2.902 69 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 69 T C -1.886 172.783 174.700 -0.051 0.000 0.992 69 T CA -1.810 60.258 62.100 -0.052 0.000 1.015 69 T CB 1.370 70.213 68.868 -0.042 0.000 1.044 69 T HN 0.331 nan 8.240 nan 0.000 0.520 70 P HA -0.136 nan 4.420 nan 0.000 0.217 70 P C 1.914 179.191 177.300 -0.038 0.000 1.158 70 P CA 2.271 65.347 63.100 -0.039 0.000 0.887 70 P CB -0.328 31.354 31.700 -0.030 0.000 0.792 71 E N 0.362 120.542 120.200 -0.033 0.000 2.085 71 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 71 E C 1.854 178.434 176.600 -0.033 0.000 0.994 71 E CA 1.759 58.142 56.400 -0.029 0.000 0.801 71 E CB -1.592 28.094 29.700 -0.023 0.000 0.743 71 E HN 0.507 nan 8.360 nan 0.000 0.453 72 E N -0.419 119.757 120.200 -0.041 0.000 2.268 72 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 72 E C 2.296 178.861 176.600 -0.057 0.000 0.995 72 E CA 0.642 57.013 56.400 -0.048 0.000 0.836 72 E CB -0.007 29.657 29.700 -0.060 0.000 0.763 72 E HN 0.552 nan 8.360 nan 0.000 0.491 73 A N 1.282 124.065 122.820 -0.061 0.000 1.903 73 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 73 A C 2.390 179.942 177.584 -0.053 0.000 1.185 73 A CA 0.944 52.940 52.037 -0.068 0.000 0.628 73 A CB -0.428 18.526 19.000 -0.077 0.000 0.830 73 A HN 0.257 nan 8.150 nan 0.000 0.446 74 A N 0.094 122.887 122.820 -0.044 0.000 1.997 74 A HA -0.047 4.273 4.320 -0.000 0.000 0.221 74 A C 1.140 178.711 177.584 -0.021 0.000 1.172 74 A CA 0.741 52.758 52.037 -0.033 0.000 0.645 74 A CB -0.925 18.059 19.000 -0.027 0.000 0.813 74 A HN 0.490 nan 8.150 nan 0.000 0.454 75 L N 0.723 121.936 121.223 -0.017 0.000 2.578 75 L HA -0.008 4.332 4.340 -0.000 0.000 0.279 75 L C 1.514 178.391 176.870 0.013 0.000 1.227 75 L CA 0.412 55.251 54.840 -0.001 0.000 0.900 75 L CB 0.613 42.669 42.059 -0.005 0.000 1.144 75 L HN 0.542 nan 8.230 nan 0.000 0.496 76 S N 0.956 116.677 115.700 0.036 0.000 2.727 76 S HA 0.169 4.639 4.470 -0.000 0.000 0.249 76 S C 0.114 174.790 174.600 0.127 0.000 1.079 76 S CA -0.342 57.898 58.200 0.065 0.000 0.912 76 S CB 0.710 63.938 63.200 0.047 0.000 0.861 76 S HN 0.270 nan 8.310 nan 0.000 0.484 77 V N 2.984 122.969 119.914 0.118 0.000 2.380 77 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 77 V C -0.472 175.663 176.094 0.067 0.000 1.015 77 V CA -0.705 61.689 62.300 0.157 0.000 0.834 77 V CB 1.126 33.073 31.823 0.206 0.000 1.009 77 V HN 0.401 nan 8.190 nan 0.000 0.428 78 I N 2.078 122.662 120.570 0.023 0.000 2.612 78 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 78 I C 1.114 177.220 176.117 -0.018 0.000 1.011 78 I CA -0.358 60.945 61.300 0.004 0.000 1.326 78 I CB 1.508 39.511 38.000 0.006 0.000 1.427 78 I HN 0.786 nan 8.210 nan 0.000 0.537 79 D N 2.090 122.491 120.400 0.001 0.000 2.395 79 D HA 0.336 4.976 4.640 -0.000 0.000 0.226 79 D C 0.531 176.833 176.300 0.003 0.000 1.146 79 D CA 0.493 54.494 54.000 0.001 0.000 0.830 79 D CB -0.004 40.806 40.800 0.016 0.000 0.958 79 D HN 0.819 nan 8.370 nan 0.000 0.501 83 E N -0.240 120.079 120.200 0.198 0.000 2.129 83 E HA 0.512 4.862 4.350 -0.000 0.000 0.283 83 E C 1.010 177.642 176.600 0.054 0.000 1.080 83 E CA 0.065 56.503 56.400 0.064 0.000 0.867 83 E CB -0.459 29.220 29.700 -0.035 0.000 1.056 83 E HN 0.623 nan 8.360 nan 0.000 0.404 84 D N 0.713 121.200 120.400 0.144 0.000 2.221 84 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 84 D C 1.811 178.149 176.300 0.064 0.000 0.982 84 D CA 1.605 55.718 54.000 0.189 0.000 0.857 84 D CB -0.566 40.307 40.800 0.122 0.000 0.934 84 D HN 0.647 nan 8.370 nan 0.000 0.475 85 C N 0.307 119.591 119.300 -0.027 0.000 2.456 85 C HA 0.091 4.551 4.460 -0.000 0.000 0.279 85 C C 2.562 177.466 174.990 -0.144 0.000 1.427 85 C CA 0.081 59.059 59.018 -0.067 0.000 1.778 85 C CB -0.803 26.894 27.740 -0.071 0.000 1.842 85 C HN 0.593 nan 8.230 nan 0.000 0.531 86 I N -0.258 120.147 120.570 -0.276 0.000 2.339 86 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 86 I C 2.171 178.063 176.117 -0.375 0.000 1.096 86 I CA 1.698 62.731 61.300 -0.445 0.000 1.408 86 I CB -1.660 35.905 38.000 -0.725 0.000 1.092 86 I HN 0.263 nan 8.210 nan 0.000 0.423 87 Y N 1.681 121.957 120.300 -0.040 0.000 2.274 87 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 87 Y C 2.711 178.618 175.900 0.012 0.000 1.145 87 Y CA 0.885 58.991 58.100 0.009 0.000 1.203 87 Y CB -0.899 37.581 38.460 0.034 0.000 0.984 87 Y HN 0.130 nan 8.280 nan 0.000 0.533 88 R N -0.128 120.444 120.500 0.119 0.000 2.193 88 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 88 R C 1.783 178.114 176.300 0.051 0.000 1.110 88 R CA 0.753 56.897 56.100 0.073 0.000 0.988 88 R CB -0.066 30.254 30.300 0.033 0.000 0.871 88 R HN 0.200 nan 8.270 nan 0.000 0.458 89 R N 0.412 120.928 120.500 0.026 0.000 2.276 89 R HA 0.159 4.499 4.340 -0.000 0.000 0.196 89 R C 0.753 177.138 176.300 0.142 0.000 0.961 89 R CA 0.303 56.421 56.100 0.029 0.000 1.024 89 R CB -0.065 30.212 30.300 -0.039 0.000 0.940 89 R HN 0.198 nan 8.270 nan 0.000 0.480 90 I N 2.052 122.719 120.570 0.162 0.000 2.529 90 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 90 I C 1.156 177.425 176.117 0.254 0.000 1.082 90 I CA -0.410 61.025 61.300 0.224 0.000 1.406 90 I CB 0.415 38.543 38.000 0.213 0.000 1.405 90 I HN 0.055 nan 8.210 nan 0.000 0.548 91 H N 9.195 128.343 119.070 0.129 0.000 3.094 91 H HA -0.001 4.555 4.556 -0.000 0.000 0.320 91 H C -1.637 173.694 175.328 0.005 0.000 1.000 91 H CA -0.955 55.048 56.048 -0.074 0.000 1.413 91 H CB 1.251 30.716 29.762 -0.496 0.000 1.405 91 H HN 0.384 nan 8.280 nan 0.000 0.586 92 P HA -0.147 nan 4.420 nan 0.000 0.218 92 P C 0.846 178.221 177.300 0.125 0.000 1.148 92 P CA 1.338 64.443 63.100 0.007 0.000 0.822 92 P CB 0.320 31.978 31.700 -0.070 0.000 0.784 93 E N -0.318 120.070 120.200 0.313 0.000 2.107 93 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 93 E C 1.604 178.336 176.600 0.219 0.000 0.982 93 E CA 0.852 57.431 56.400 0.297 0.000 0.809 93 E CB -0.339 29.545 29.700 0.307 0.000 0.756 93 E HN 0.229 nan 8.360 nan 0.000 0.459 94 D N 0.710 121.230 120.400 0.201 0.000 2.178 94 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 94 D C 1.850 178.214 176.300 0.106 0.000 0.974 94 D CA 0.406 54.472 54.000 0.110 0.000 0.841 94 D CB -0.115 40.725 40.800 0.068 0.000 0.953 94 D HN 0.047 nan 8.370 nan 0.000 0.478 95 L N 0.526 121.818 121.223 0.114 0.000 2.046 95 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 95 L C 2.098 178.974 176.870 0.010 0.000 1.077 95 L CA 1.309 56.198 54.840 0.081 0.000 0.747 95 L CB -0.425 41.682 42.059 0.079 0.000 0.896 95 L HN -0.109 nan 8.230 nan 0.000 0.432 96 V N -0.305 119.588 119.914 -0.034 0.000 2.295 96 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 96 V C 2.509 178.532 176.094 -0.119 0.000 1.049 96 V CA 2.130 64.334 62.300 -0.161 0.000 1.024 96 V CB -0.708 30.856 31.823 -0.433 0.000 0.648 96 V HN 0.502 nan 8.190 nan 0.000 0.447 97 E N -0.055 120.128 120.200 -0.028 0.000 2.106 97 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 97 E C 2.289 178.896 176.600 0.011 0.000 0.984 97 E CA 1.249 57.663 56.400 0.023 0.000 0.806 97 E CB -0.155 29.594 29.700 0.081 0.000 0.750 97 E HN 0.558 nan 8.360 nan 0.000 0.458 98 K N 0.888 121.302 120.400 0.023 0.000 2.032 98 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 98 K C 2.130 178.727 176.600 -0.005 0.000 1.048 98 K CA 1.123 57.424 56.287 0.024 0.000 0.927 98 K CB 0.152 32.700 32.500 0.080 0.000 0.712 98 K HN -0.094 nan 8.250 nan 0.000 0.441 99 R N 0.862 121.351 120.500 -0.019 0.000 2.096 99 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 99 R C 1.402 177.698 176.300 -0.007 0.000 1.127 99 R CA 0.648 56.727 56.100 -0.034 0.000 0.968 99 R CB -0.969 29.284 30.300 -0.079 0.000 0.861 99 R HN 0.249 nan 8.270 nan 0.000 0.440 103 Y N 3.074 123.278 120.300 -0.160 0.000 2.163 103 Y HA -0.054 4.495 4.550 -0.000 0.000 0.288 103 Y C 1.818 177.677 175.900 -0.067 0.000 1.136 103 Y CA 2.121 60.180 58.100 -0.068 0.000 1.147 103 Y CB 0.111 38.533 38.460 -0.063 0.000 0.987 103 Y HN -0.128 nan 8.280 nan 0.000 0.509 104 K N -1.059 119.262 120.400 -0.132 0.000 2.057 104 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 104 K C 2.037 178.553 176.600 -0.141 0.000 1.050 104 K CA 1.585 57.758 56.287 -0.191 0.000 0.935 104 K CB -0.595 31.857 32.500 -0.081 0.000 0.715 104 K HN 0.304 nan 8.250 nan 0.000 0.439 105 F N 1.208 121.003 119.950 -0.257 0.000 2.075 105 F HA -0.207 4.320 4.527 0.000 0.000 0.297 105 F C 1.740 177.474 175.800 -0.110 0.000 1.113 105 F CA 1.442 59.301 58.000 -0.235 0.000 1.218 105 F CB -0.222 38.568 39.000 -0.349 0.000 0.984 105 F HN -0.141 nan 8.300 nan 0.000 0.472 106 F N 0.926 120.849 119.950 -0.044 0.000 2.134 106 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 106 F C 2.621 178.249 175.800 -0.286 0.000 1.097 106 F CA 1.432 59.325 58.000 -0.177 0.000 1.264 106 F CB -1.586 37.242 39.000 -0.286 0.000 1.001 106 F HN 0.091 nan 8.300 nan 0.000 0.479 107 Q N 0.176 119.872 119.800 -0.173 0.000 2.096 107 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 107 Q C 2.302 178.214 176.000 -0.147 0.000 0.982 107 Q CA 1.958 57.623 55.803 -0.229 0.000 0.850 107 Q CB -0.284 28.212 28.738 -0.402 0.000 0.901 107 Q HN 0.410 nan 8.270 nan 0.000 0.422 108 K N 0.134 120.412 120.400 -0.203 0.000 2.002 108 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 108 K C 2.188 178.636 176.600 -0.254 0.000 1.048 108 K CA 1.901 58.044 56.287 -0.240 0.000 0.930 108 K CB -0.112 32.202 32.500 -0.311 0.000 0.714 108 K HN 0.295 nan 8.250 nan 0.000 0.438 109 T N -1.440 112.928 114.554 -0.309 0.000 2.821 109 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 109 T C 1.659 176.349 174.700 -0.017 0.000 1.046 109 T CA 0.825 62.768 62.100 -0.261 0.000 1.139 109 T CB -0.418 68.206 68.868 -0.406 0.000 0.871 109 T HN 0.101 nan 8.240 nan 0.000 0.454 110 F N 1.939 121.793 119.950 -0.160 0.000 2.699 110 F HA 0.373 4.899 4.527 -0.000 0.000 0.298 110 F C 1.742 177.594 175.800 0.086 0.000 1.154 110 F CA -0.359 57.568 58.000 -0.122 0.000 1.457 110 F CB -0.388 38.443 39.000 -0.281 0.000 1.106 110 F HN 0.155 nan 8.300 nan 0.000 0.585 114 P HA 0.003 nan 4.420 nan 0.000 0.216 114 P C 1.716 179.044 177.300 0.047 0.000 1.153 114 P CA 2.210 65.328 63.100 0.029 0.000 0.858 114 P CB -0.383 31.330 31.700 0.022 0.000 0.789 115 G N -0.311 108.516 108.800 0.046 0.000 2.402 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 115 G C 1.540 176.486 174.900 0.076 0.000 1.162 115 G CA 0.519 45.651 45.100 0.053 0.000 0.777 115 G HN 0.192 nan 8.290 nan 0.000 0.539 116 E N 0.795 121.049 120.200 0.090 0.000 2.072 116 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 116 E C 2.670 179.415 176.600 0.242 0.000 0.982 116 E CA 0.902 57.392 56.400 0.150 0.000 0.803 116 E CB -0.301 29.490 29.700 0.150 0.000 0.755 116 E HN 0.673 nan 8.360 nan 0.000 0.453 117 R N 0.920 121.514 120.500 0.156 0.000 2.193 117 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 117 R C 2.165 178.599 176.300 0.225 0.000 1.110 117 R CA 0.918 57.100 56.100 0.137 0.000 0.988 117 R CB -0.618 29.684 30.300 0.003 0.000 0.871 117 R HN 0.132 nan 8.270 nan 0.000 0.458 118 L N 0.684 122.017 121.223 0.183 0.000 2.376 118 L HA 0.002 4.342 4.340 -0.000 0.000 0.219 118 L C 1.622 178.600 176.870 0.180 0.000 1.133 118 L CA 1.124 56.066 54.840 0.170 0.000 0.816 118 L CB -0.090 42.033 42.059 0.107 0.000 0.933 118 L HN 0.212 nan 8.230 nan 0.000 0.449 119 K N -1.027 119.480 120.400 0.178 0.000 2.444 119 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 119 K C -0.540 176.013 176.600 -0.078 0.000 1.024 119 K CA 0.140 56.439 56.287 0.021 0.000 1.077 119 K CB 0.209 32.656 32.500 -0.089 0.000 0.833 119 K HN 0.083 nan 8.250 nan 0.000 0.517 120 Y N 0.965 121.360 120.300 0.159 0.000 2.420 120 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 120 Y C 0.053 176.167 175.900 0.357 0.000 1.094 120 Y CA -0.983 57.264 58.100 0.244 0.000 1.126 120 Y CB 1.321 39.925 38.460 0.239 0.000 1.217 120 Y HN -0.222 nan 8.280 nan 0.000 0.462 121 R N 1.019 121.765 120.500 0.408 0.000 2.575 121 R HA 0.613 4.953 4.340 -0.000 0.000 0.293 121 R C -0.609 175.659 176.300 -0.054 0.000 0.983 121 R CA -1.019 55.165 56.100 0.139 0.000 0.887 121 R CB 1.896 32.230 30.300 0.057 0.000 1.184 121 R HN 0.871 nan 8.270 nan 0.000 0.445 122 G N 2.591 111.033 108.800 -0.596 0.000 2.335 122 G HA2 0.535 4.495 3.960 -0.000 0.000 0.316 122 G HA3 0.535 4.495 3.960 -0.000 0.000 0.316 122 G C -0.435 174.257 174.900 -0.347 0.000 1.129 122 G CA -0.531 44.235 45.100 -0.556 0.000 0.899 122 G HN 0.389 nan 8.290 nan 0.000 0.448 123 R N 0.348 120.736 120.500 -0.188 0.000 2.808 123 R HA 0.751 5.091 4.340 -0.000 0.000 0.272 123 R C -0.711 175.544 176.300 -0.075 0.000 0.995 123 R CA -0.628 55.395 56.100 -0.127 0.000 0.917 123 R CB 2.273 32.532 30.300 -0.067 0.000 1.217 123 R HN 0.876 nan 8.270 nan 0.000 0.471 124 C N -0.854 118.421 119.300 -0.042 0.000 3.295 124 C HA 0.637 5.097 4.460 -0.000 0.000 0.341 124 C C -1.312 173.706 174.990 0.048 0.000 1.418 124 C CA -1.123 57.906 59.018 0.017 0.000 1.240 124 C CB 1.865 29.608 27.740 0.005 0.000 1.562 124 C HN 0.967 nan 8.230 nan 0.000 0.457 125 R N 1.041 121.598 120.500 0.095 0.000 2.388 125 R HA 0.772 5.112 4.340 -0.000 0.000 0.314 125 R C -1.464 174.937 176.300 0.169 0.000 0.959 125 R CA -0.462 55.711 56.100 0.121 0.000 0.851 125 R CB 0.722 31.086 30.300 0.107 0.000 1.168 125 R HN 0.825 nan 8.270 nan 0.000 0.472 126 L N 3.647 124.965 121.223 0.160 0.000 2.334 126 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 126 L C 0.625 177.540 176.870 0.074 0.000 1.020 126 L CA -1.040 53.881 54.840 0.135 0.000 0.812 126 L CB 1.792 43.953 42.059 0.169 0.000 1.264 126 L HN 0.511 nan 8.230 nan 0.000 0.439 131 E N -0.154 120.016 120.200 -0.049 0.000 2.209 131 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 131 E C 0.330 176.901 176.600 -0.048 0.000 0.993 131 E CA 1.067 57.437 56.400 -0.050 0.000 0.819 131 E CB -0.079 29.599 29.700 -0.035 0.000 0.745 131 E HN 0.410 nan 8.360 nan 0.000 0.477 132 K N -0.352 120.022 120.400 -0.043 0.000 2.417 132 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 132 K C 0.749 177.312 176.600 -0.062 0.000 1.023 132 K CA 0.477 56.740 56.287 -0.041 0.000 1.122 132 K CB 0.826 33.312 32.500 -0.023 0.000 0.850 132 K HN 0.221 nan 8.250 nan 0.000 0.521 133 G N 1.934 110.675 108.800 -0.098 0.000 2.160 133 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 133 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 133 G C 0.134 174.923 174.900 -0.185 0.000 1.008 133 G CA 0.440 45.451 45.100 -0.148 0.000 0.724 133 G HN 0.267 nan 8.290 nan 0.000 0.514 134 V N -2.768 117.057 119.914 -0.149 0.000 2.513 134 V HA 0.805 4.925 4.120 -0.000 0.000 0.299 134 V C 0.216 176.231 176.094 -0.131 0.000 1.035 134 V CA -2.245 59.990 62.300 -0.108 0.000 0.889 134 V CB 1.230 33.041 31.823 -0.019 0.000 0.988 134 V HN 0.224 nan 8.190 nan 0.000 0.440 135 Y N 3.405 123.696 120.300 -0.015 0.000 2.359 135 Y HA 0.498 5.048 4.550 0.000 0.000 0.330 135 Y C 0.816 176.642 175.900 -0.124 0.000 1.143 135 Y CA 0.336 58.397 58.100 -0.065 0.000 1.318 135 Y CB 0.847 39.259 38.460 -0.080 0.000 1.234 135 Y HN 0.743 nan 8.280 nan 0.000 0.522 136 Q N 1.387 121.206 119.800 0.030 0.000 2.496 136 Q HA 0.425 4.765 4.340 -0.000 0.000 0.286 136 Q C -1.656 174.227 176.000 -0.196 0.000 1.103 136 Q CA -1.226 54.550 55.803 -0.046 0.000 0.813 136 Q CB 2.156 30.933 28.738 0.065 0.000 1.444 136 Q HN 0.535 nan 8.270 nan 0.000 0.443 137 Y N 0.719 121.046 120.300 0.045 0.000 2.313 137 Y HA 0.346 4.895 4.550 -0.000 0.000 0.332 137 Y C -0.162 175.714 175.900 -0.040 0.000 1.071 137 Y CA -0.547 57.561 58.100 0.013 0.000 1.169 137 Y CB 0.802 39.256 38.460 -0.009 0.000 1.192 137 Y HN 0.285 nan 8.280 nan 0.000 0.487 138 I N 3.653 124.282 120.570 0.099 0.000 2.465 138 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 138 I C -0.626 175.517 176.117 0.045 0.000 1.014 138 I CA -1.373 59.927 61.300 -0.000 0.000 1.093 138 I CB 1.580 39.630 38.000 0.083 0.000 1.267 138 I HN 0.558 nan 8.210 nan 0.000 0.431 139 D N 5.318 125.708 120.400 -0.017 0.000 2.348 139 D HA 0.154 4.794 4.640 -0.000 0.000 0.253 139 D C 0.118 176.388 176.300 -0.051 0.000 1.161 139 D CA 0.252 54.241 54.000 -0.018 0.000 0.876 139 D CB 1.235 42.013 40.800 -0.037 0.000 1.160 139 D HN 0.469 nan 8.370 nan 0.000 0.459 140 N N 2.806 121.454 118.700 -0.088 0.000 2.284 140 N HA 0.419 5.159 4.740 -0.000 0.000 0.300 140 N C -1.625 173.727 175.510 -0.263 0.000 1.047 140 N CA -0.613 52.288 53.050 -0.248 0.000 0.821 140 N CB 1.676 40.050 38.487 -0.188 0.000 1.337 140 N HN 0.158 nan 8.380 nan 0.000 0.482 141 L N 3.836 124.833 121.223 -0.377 0.000 2.365 141 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 141 L C -1.535 175.087 176.870 -0.412 0.000 1.000 141 L CA -0.697 53.937 54.840 -0.343 0.000 0.819 141 L CB 1.717 43.595 42.059 -0.302 0.000 1.284 141 L HN 0.308 nan 8.230 nan 0.000 0.418 142 V N 5.459 125.134 119.914 -0.398 0.000 2.531 142 V HA 0.670 4.790 4.120 -0.000 0.000 0.301 142 V C -1.048 174.806 176.094 -0.400 0.000 1.034 142 V CA -0.058 62.020 62.300 -0.371 0.000 0.865 142 V CB 1.667 33.238 31.823 -0.420 0.000 0.995 142 V HN 0.999 nan 8.190 nan 0.000 0.424 143 Q N 5.013 124.821 119.800 0.013 0.000 2.377 143 Q HA 0.509 4.849 4.340 -0.000 0.000 0.279 143 Q C -1.235 175.043 176.000 0.463 0.000 1.049 143 Q CA -0.828 55.148 55.803 0.288 0.000 0.825 143 Q CB 2.200 31.109 28.738 0.284 0.000 1.401 143 Q HN 0.688 nan 8.270 nan 0.000 0.404 147 N N 0.884 119.686 118.700 0.171 0.000 2.472 147 N HA 0.562 5.302 4.740 -0.000 0.000 0.289 147 N C -0.607 175.113 175.510 0.350 0.000 1.156 147 N CA -0.026 53.151 53.050 0.213 0.000 0.940 147 N CB 1.568 40.119 38.487 0.108 0.000 1.200 147 N HN 0.796 nan 8.380 nan 0.000 0.511 148 T N -2.462 112.214 114.554 0.204 0.000 2.849 148 T HA 0.290 4.640 4.350 -0.000 0.000 0.284 148 T C -1.708 173.000 174.700 0.014 0.000 1.004 148 T CA -1.326 60.791 62.100 0.029 0.000 1.021 148 T CB 1.141 69.864 68.868 -0.243 0.000 1.013 148 T HN 0.151 nan 8.240 nan 0.000 0.527 149 P HA -0.025 nan 4.420 nan 0.000 0.216 149 P C 1.473 178.756 177.300 -0.029 0.000 1.153 149 P CA 1.387 64.478 63.100 -0.015 0.000 0.858 149 P CB -0.314 31.363 31.700 -0.037 0.000 0.789 150 A N -1.280 121.503 122.820 -0.062 0.000 2.209 150 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 150 A C 1.624 179.184 177.584 -0.039 0.000 1.158 150 A CA 1.125 53.140 52.037 -0.036 0.000 0.742 150 A CB -1.251 17.740 19.000 -0.015 0.000 0.790 150 A HN 0.289 nan 8.150 nan 0.000 0.472 151 G N -1.224 107.550 108.800 -0.043 0.000 2.138 151 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.193 151 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.193 151 G C -0.327 174.515 174.900 -0.097 0.000 0.998 151 G CA -0.062 45.007 45.100 -0.051 0.000 0.668 151 G HN 0.436 nan 8.290 nan 0.000 0.516 152 N N -0.117 118.533 118.700 -0.083 0.000 2.466 152 N HA 0.514 5.254 4.740 -0.000 0.000 0.294 152 N C 0.495 176.055 175.510 0.084 0.000 1.129 152 N CA -0.424 52.594 53.050 -0.052 0.000 0.931 152 N CB 1.991 40.447 38.487 -0.051 0.000 1.193 152 N HN 0.036 nan 8.380 nan 0.000 0.500 153 V N 2.076 122.076 119.914 0.144 0.000 2.540 153 V HA -0.069 4.051 4.120 -0.000 0.000 0.297 153 V C 0.594 176.757 176.094 0.114 0.000 1.024 153 V CA 0.354 62.624 62.300 -0.051 0.000 1.105 153 V CB 0.585 32.087 31.823 -0.534 0.000 0.938 153 V HN 0.754 nan 8.190 nan 0.000 0.482 154 W N 5.909 127.175 121.300 -0.057 0.000 3.008 154 W HA 0.354 5.015 4.660 0.000 0.000 0.259 154 W C 0.070 176.571 176.519 -0.030 0.000 1.045 154 W CA 0.234 57.560 57.345 -0.032 0.000 1.814 154 W CB 0.063 29.514 29.460 -0.014 0.000 1.089 154 W HN 0.319 nan 8.180 nan 0.000 0.606 155 L N 2.099 123.383 121.223 0.102 0.000 2.362 155 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 155 L C -0.631 176.261 176.870 0.036 0.000 0.998 155 L CA -0.806 54.014 54.840 -0.033 0.000 0.820 155 L CB 2.223 44.109 42.059 -0.288 0.000 1.270 155 L HN -0.309 nan 8.230 nan 0.000 0.415 156 I N 2.744 123.372 120.570 0.098 0.000 2.441 156 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 156 I C -0.855 175.427 176.117 0.275 0.000 0.994 156 I CA -0.483 60.947 61.300 0.217 0.000 1.144 156 I CB 2.010 40.157 38.000 0.246 0.000 1.314 156 I HN 0.352 nan 8.210 nan 0.000 0.445 157 F N 6.683 126.712 119.950 0.130 0.000 2.444 157 F HA 0.609 5.136 4.527 -0.000 0.000 0.342 157 F C -0.695 175.164 175.800 0.097 0.000 1.121 157 F CA -1.034 57.030 58.000 0.107 0.000 0.997 157 F CB 0.878 39.937 39.000 0.099 0.000 1.130 157 F HN 0.373 nan 8.300 nan 0.000 0.454 158 C N 6.827 125.925 119.300 -0.336 0.000 2.507 158 C HA 0.817 5.277 4.460 -0.000 0.000 0.319 158 C C -0.808 173.768 174.990 -0.690 0.000 1.208 158 C CA -0.893 57.834 59.018 -0.485 0.000 1.619 158 C CB 1.054 28.709 27.740 -0.142 0.000 2.230 158 C HN 0.854 nan 8.230 nan 0.000 0.492 159 L N 2.734 123.502 121.223 -0.759 0.000 2.422 159 L HA 0.713 5.053 4.340 -0.000 0.000 0.264 159 L C -1.677 174.887 176.870 -0.511 0.000 0.984 159 L CA -0.186 54.358 54.840 -0.494 0.000 0.819 159 L CB 1.415 43.205 42.059 -0.448 0.000 1.330 159 L HN 0.699 nan 8.230 nan 0.000 0.410 160 Y N 2.166 122.473 120.300 0.011 0.000 2.406 160 Y HA 0.753 5.303 4.550 0.000 0.000 0.340 160 Y C -0.168 175.811 175.900 0.132 0.000 0.975 160 Y CA -0.531 57.623 58.100 0.090 0.000 1.056 160 Y CB 2.388 40.973 38.460 0.209 0.000 1.210 160 Y HN 0.610 nan 8.280 nan 0.000 0.448 161 S N 1.694 117.433 115.700 0.065 0.000 2.570 161 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 161 S C -1.625 172.697 174.600 -0.463 0.000 1.149 161 S CA -1.001 57.108 58.200 -0.151 0.000 0.837 161 S CB 1.617 64.809 63.200 -0.014 0.000 1.124 161 S HN 0.581 nan 8.310 nan 0.000 0.465 162 L N 2.641 123.462 121.223 -0.670 0.000 2.534 162 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 162 L C 0.621 177.370 176.870 -0.201 0.000 1.178 162 L CA 0.792 55.327 54.840 -0.509 0.000 0.907 162 L CB 0.490 42.340 42.059 -0.347 0.000 1.164 162 L HN 0.912 nan 8.230 nan 0.000 0.482 163 S N 3.440 119.068 115.700 -0.120 0.000 2.572 163 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 163 S C 1.358 175.937 174.600 -0.034 0.000 1.341 163 S CA -0.034 58.138 58.200 -0.047 0.000 1.043 163 S CB 1.108 64.312 63.200 0.006 0.000 0.887 163 S HN 0.867 nan 8.310 nan 0.000 0.516 164 A N 2.877 125.675 122.820 -0.035 0.000 2.066 164 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 164 A C 0.801 178.359 177.584 -0.044 0.000 1.157 164 A CA 0.760 52.777 52.037 -0.034 0.000 0.670 164 A CB -0.218 18.763 19.000 -0.032 0.000 0.804 164 A HN 0.787 nan 8.150 nan 0.000 0.453 165 D N -0.015 120.349 120.400 -0.061 0.000 2.359 165 D HA 0.301 4.941 4.640 -0.000 0.000 0.230 165 D C 0.139 176.354 176.300 -0.142 0.000 1.118 165 D CA -0.187 53.747 54.000 -0.110 0.000 0.844 165 D CB 0.793 41.505 40.800 -0.147 0.000 1.059 165 D HN 0.096 nan 8.370 nan 0.000 0.493 166 Q N 2.611 122.334 119.800 -0.127 0.000 2.179 166 Q HA 0.162 4.502 4.340 -0.000 0.000 0.213 166 Q C -0.062 175.783 176.000 -0.259 0.000 0.833 166 Q CA -0.163 55.593 55.803 -0.080 0.000 0.990 166 Q CB 0.647 29.436 28.738 0.085 0.000 1.132 166 Q HN 0.354 nan 8.270 nan 0.000 0.493 167 R N 1.897 122.184 120.500 -0.356 0.000 2.340 167 R HA 0.277 4.617 4.340 -0.000 0.000 0.300 167 R C -2.241 173.759 176.300 -0.499 0.000 1.069 167 R CA -1.524 54.392 56.100 -0.308 0.000 0.984 167 R CB 0.056 30.227 30.300 -0.214 0.000 1.003 167 R HN -0.063 nan 8.270 nan 0.000 0.459 168 P HA 0.022 nan 4.420 nan 0.000 0.271 168 P C -1.053 176.159 177.300 -0.147 0.000 1.218 168 P CA -0.197 62.800 63.100 -0.171 0.000 0.780 168 P CB 0.727 32.446 31.700 0.031 0.000 0.901 169 E N -0.719 119.421 120.200 -0.100 0.000 2.392 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.279 169 E C -1.285 175.307 176.600 -0.013 0.000 0.964 169 E CA -1.067 55.294 56.400 -0.064 0.000 0.777 169 E CB 0.878 30.520 29.700 -0.097 0.000 1.249 169 E HN 0.057 nan 8.360 nan 0.000 0.449 170 Q N 1.523 121.319 119.800 -0.006 0.000 2.244 170 Q HA 0.443 4.783 4.340 -0.000 0.000 0.278 170 Q C 0.389 176.406 176.000 0.028 0.000 1.093 170 Q CA 1.083 56.888 55.803 0.002 0.000 0.916 170 Q CB -0.472 28.265 28.738 -0.001 0.000 1.159 170 Q HN 1.260 nan 8.270 nan 0.000 0.384 171 G N 2.885 111.700 108.800 0.025 0.000 2.757 171 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.638 171 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.638 171 G C 0.385 175.335 174.900 0.084 0.000 1.344 171 G CA -0.200 44.931 45.100 0.052 0.000 0.855 171 G HN 1.627 nan 8.290 nan 0.000 0.537 172 I N -3.251 117.375 120.570 0.093 0.000 3.875 172 I HA 0.470 4.640 4.170 -0.000 0.000 0.329 172 I C 1.026 177.239 176.117 0.159 0.000 1.295 172 I CA 0.217 61.584 61.300 0.113 0.000 1.129 172 I CB -0.053 37.997 38.000 0.085 0.000 1.008 172 I HN 1.225 nan 8.210 nan 0.000 0.413 173 Y N 2.359 122.661 120.300 0.004 0.000 2.981 173 Y HA -0.286 4.265 4.550 0.000 0.000 0.204 173 Y C 0.668 176.565 175.900 -0.006 0.000 1.265 173 Y CA -0.201 57.896 58.100 -0.006 0.000 0.941 173 Y CB -1.279 37.170 38.460 -0.018 0.000 1.254 173 Y HN 0.551 nan 8.280 nan 0.000 0.469 174 A N 2.422 125.173 122.820 -0.115 0.000 2.477 174 A HA 0.587 4.907 4.320 -0.000 0.000 0.246 174 A C 0.673 178.136 177.584 -0.201 0.000 1.078 174 A CA 0.609 52.579 52.037 -0.112 0.000 0.770 174 A CB 0.185 19.143 19.000 -0.070 0.000 1.011 174 A HN 0.923 nan 8.150 nan 0.000 0.494 175 T N -0.468 114.005 114.554 -0.135 0.000 2.896 175 T HA 0.723 5.073 4.350 -0.000 0.000 0.297 175 T C -0.604 174.075 174.700 -0.036 0.000 1.108 175 T CA -0.542 61.489 62.100 -0.114 0.000 1.004 175 T CB 1.127 69.943 68.868 -0.087 0.000 1.159 175 T HN 0.439 nan 8.240 nan 0.000 0.499 176 I N 1.695 122.280 120.570 0.024 0.000 2.439 176 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 176 I C -0.382 175.822 176.117 0.144 0.000 1.021 176 I CA -0.662 60.720 61.300 0.136 0.000 1.091 176 I CB 2.267 40.397 38.000 0.216 0.000 1.242 176 I HN 0.707 nan 8.210 nan 0.000 0.439 177 T N 5.325 119.967 114.554 0.146 0.000 2.797 177 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 177 T C -0.225 174.471 174.700 -0.006 0.000 0.991 177 T CA -0.451 61.690 62.100 0.067 0.000 0.979 177 T CB 1.881 70.770 68.868 0.036 0.000 0.943 177 T HN 0.430 nan 8.240 nan 0.000 0.444 181 R N 0.650 121.109 120.500 -0.069 0.000 2.299 181 R HA 0.167 4.507 4.340 -0.000 0.000 0.197 181 R C 0.781 177.060 176.300 -0.034 0.000 0.971 181 R CA 0.703 56.776 56.100 -0.045 0.000 1.030 181 R CB 0.575 30.846 30.300 -0.047 0.000 0.932 181 R HN 0.234 nan 8.270 nan 0.000 0.477 182 G N 2.352 111.129 108.800 -0.039 0.000 2.314 182 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.292 182 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.292 182 G C -0.569 174.322 174.900 -0.015 0.000 1.059 182 G CA 0.199 45.285 45.100 -0.022 0.000 0.982 182 G HN 0.398 nan 8.290 nan 0.000 0.505 183 E N -0.861 119.324 120.200 -0.024 0.000 2.165 183 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 183 E C -0.354 176.250 176.600 0.007 0.000 0.889 183 E CA -0.863 55.534 56.400 -0.005 0.000 0.756 183 E CB 2.455 32.153 29.700 -0.003 0.000 1.131 183 E HN 0.121 nan 8.360 nan 0.000 0.411 184 V N 3.278 123.203 119.914 0.018 0.000 2.350 184 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 184 V C -0.123 175.981 176.094 0.016 0.000 1.014 184 V CA -0.673 61.642 62.300 0.024 0.000 0.831 184 V CB 1.342 33.184 31.823 0.032 0.000 1.000 184 V HN 0.655 nan 8.190 nan 0.000 0.433 185 E N 3.562 123.772 120.200 0.018 0.000 2.156 185 E HA 0.418 4.768 4.350 -0.000 0.000 0.279 185 E C -0.139 176.428 176.600 -0.056 0.000 0.965 185 E CA -0.497 55.903 56.400 -0.000 0.000 0.789 185 E CB 1.372 31.091 29.700 0.031 0.000 1.098 185 E HN 0.781 nan 8.360 nan 0.000 0.397 186 T N 2.500 116.994 114.554 -0.100 0.000 2.817 186 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 186 T C 0.368 174.981 174.700 -0.146 0.000 0.964 186 T CA -0.764 61.207 62.100 -0.215 0.000 1.085 186 T CB 0.526 69.224 68.868 -0.282 0.000 0.921 186 T HN 0.330 nan 8.240 nan 0.000 0.502 187 L N 3.376 124.505 121.223 -0.157 0.000 2.312 187 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 187 L C 0.510 177.334 176.870 -0.077 0.000 1.070 187 L CA -0.877 53.910 54.840 -0.087 0.000 0.805 187 L CB 1.429 43.450 42.059 -0.064 0.000 1.174 187 L HN 0.877 nan 8.230 nan 0.000 0.434 188 S N 3.514 119.190 115.700 -0.040 0.000 2.461 188 S HA 0.493 4.963 4.470 -0.000 0.000 0.322 188 S C 0.341 174.943 174.600 0.002 0.000 1.063 188 S CA -0.787 57.401 58.200 -0.019 0.000 1.120 188 S CB 1.052 64.244 63.200 -0.013 0.000 0.968 188 S HN 0.578 nan 8.310 nan 0.000 0.467 189 L N 1.903 123.137 121.223 0.018 0.000 2.693 189 L HA 0.183 4.523 4.340 -0.000 0.000 0.235 189 L C 2.037 178.956 176.870 0.081 0.000 1.127 189 L CA -0.063 54.806 54.840 0.047 0.000 0.914 189 L CB -0.128 41.965 42.059 0.055 0.000 1.193 189 L HN 0.596 nan 8.230 nan 0.000 0.502 190 S N 0.373 116.105 115.700 0.052 0.000 2.370 190 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 190 S C 1.867 176.497 174.600 0.051 0.000 1.033 190 S CA 1.613 59.834 58.200 0.035 0.000 1.011 190 S CB 0.012 63.207 63.200 -0.009 0.000 0.852 190 S HN 0.456 nan 8.310 nan 0.000 0.457 191 E N 0.411 120.636 120.200 0.042 0.000 2.107 191 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 191 E C 1.789 178.424 176.600 0.058 0.000 0.982 191 E CA 0.942 57.365 56.400 0.039 0.000 0.809 191 E CB 0.054 29.769 29.700 0.026 0.000 0.756 191 E HN 0.426 nan 8.360 nan 0.000 0.459 192 E N -0.682 119.558 120.200 0.068 0.000 2.106 192 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 192 E C 1.758 178.413 176.600 0.090 0.000 0.984 192 E CA 1.241 57.682 56.400 0.067 0.000 0.806 192 E CB -0.254 29.483 29.700 0.061 0.000 0.750 192 E HN 0.404 nan 8.360 nan 0.000 0.458 193 H N -0.169 118.905 119.070 0.007 0.000 2.319 193 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 193 H C 1.917 177.246 175.328 0.001 0.000 1.092 193 H CA 1.635 57.685 56.048 0.004 0.000 1.302 193 H CB 0.316 30.082 29.762 0.007 0.000 1.373 193 H HN -0.121 nan 8.280 nan 0.000 0.497 194 R N 0.218 120.838 120.500 0.199 0.000 2.328 194 R HA 0.015 4.355 4.340 -0.000 0.000 0.207 194 R C 0.824 177.166 176.300 0.070 0.000 1.056 194 R CA 0.954 57.118 56.100 0.107 0.000 1.016 194 R CB -0.465 29.861 30.300 0.044 0.000 0.872 194 R HN 0.576 nan 8.270 nan 0.000 0.471 195 N N -0.285 118.453 118.700 0.062 0.000 2.204 195 N HA 0.196 4.936 4.740 -0.000 0.000 0.219 195 N C 1.013 176.531 175.510 0.013 0.000 1.151 195 N CA -0.086 52.983 53.050 0.033 0.000 0.867 195 N CB 0.360 38.865 38.487 0.029 0.000 1.043 195 N HN 0.161 nan 8.380 nan 0.000 0.516 196 I N 0.819 121.392 120.570 0.005 0.000 2.208 196 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 196 I C 0.967 177.070 176.117 -0.023 0.000 1.097 196 I CA 1.206 62.486 61.300 -0.033 0.000 1.363 196 I CB -0.463 37.498 38.000 -0.065 0.000 1.051 196 I HN 0.072 nan 8.210 nan 0.000 0.413 197 L N 0.368 121.588 121.223 -0.005 0.000 2.331 197 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 197 L C 0.778 177.648 176.870 0.000 0.000 1.022 197 L CA -0.530 54.308 54.840 -0.003 0.000 0.812 197 L CB 1.668 43.727 42.059 -0.002 0.000 1.257 197 L HN 0.106 nan 8.230 nan 0.000 0.435 198 S N 0.411 116.110 115.700 -0.002 0.000 2.608 198 S HA 0.145 4.615 4.470 -0.000 0.000 0.261 198 S C 0.789 175.377 174.600 -0.020 0.000 1.314 198 S CA -0.671 57.526 58.200 -0.005 0.000 0.992 198 S CB 1.174 64.375 63.200 0.002 0.000 0.935 198 S HN 0.584 nan 8.310 nan 0.000 0.564 199 E N 0.753 120.941 120.200 -0.020 0.000 2.106 199 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 199 E C 2.077 178.644 176.600 -0.056 0.000 0.984 199 E CA 1.013 57.397 56.400 -0.027 0.000 0.806 199 E CB -0.409 29.281 29.700 -0.017 0.000 0.750 199 E HN 0.713 nan 8.360 nan 0.000 0.458 200 R N 1.713 122.162 120.500 -0.085 0.000 2.081 200 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 200 R C 1.882 178.049 176.300 -0.222 0.000 1.131 200 R CA 1.675 57.671 56.100 -0.173 0.000 0.960 200 R CB -0.331 29.825 30.300 -0.239 0.000 0.856 200 R HN 0.168 nan 8.270 nan 0.000 0.436 201 E N 0.081 120.184 120.200 -0.162 0.000 2.077 201 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 201 E C 1.896 178.458 176.600 -0.063 0.000 0.989 201 E CA 1.510 57.848 56.400 -0.102 0.000 0.800 201 E CB -0.011 29.672 29.700 -0.027 0.000 0.746 201 E HN 0.348 nan 8.360 nan 0.000 0.452 202 K N 0.846 121.217 120.400 -0.047 0.000 2.026 202 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 202 K C 2.108 178.687 176.600 -0.034 0.000 1.048 202 K CA 1.371 57.641 56.287 -0.028 0.000 0.929 202 K CB -0.086 32.403 32.500 -0.017 0.000 0.713 202 K HN 0.136 nan 8.250 nan 0.000 0.439 203 E N 0.817 120.988 120.200 -0.048 0.000 2.070 203 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 203 E C 2.105 178.679 176.600 -0.044 0.000 1.004 203 E CA 1.280 57.654 56.400 -0.044 0.000 0.805 203 E CB -0.221 29.446 29.700 -0.055 0.000 0.744 203 E HN 0.290 nan 8.360 nan 0.000 0.451 204 I N 0.988 121.518 120.570 -0.067 0.000 2.226 204 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 204 I C 2.453 178.557 176.117 -0.022 0.000 1.100 204 I CA 0.954 62.225 61.300 -0.048 0.000 1.374 204 I CB -0.162 37.798 38.000 -0.067 0.000 1.057 204 I HN 0.139 nan 8.210 nan 0.000 0.413 205 L N 0.122 121.333 121.223 -0.020 0.000 2.083 205 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 205 L C 2.766 179.633 176.870 -0.006 0.000 1.083 205 L CA 1.345 56.180 54.840 -0.008 0.000 0.752 205 L CB -0.419 41.636 42.059 -0.006 0.000 0.899 205 L HN 0.180 nan 8.230 nan 0.000 0.433 206 R N -1.216 119.279 120.500 -0.009 0.000 2.105 206 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 206 R C 2.376 178.674 176.300 -0.004 0.000 1.135 206 R CA 1.694 57.791 56.100 -0.005 0.000 0.967 206 R CB -0.644 29.652 30.300 -0.007 0.000 0.861 206 R HN 0.419 nan 8.270 nan 0.000 0.442 207 C N 0.333 119.630 119.300 -0.005 0.000 2.446 207 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 207 C C 2.526 177.517 174.990 0.001 0.000 1.275 207 C CA 0.365 59.383 59.018 -0.001 0.000 1.727 207 C CB -0.699 27.040 27.740 -0.001 0.000 2.010 207 C HN 0.436 nan 8.230 nan 0.000 0.486 208 I N 0.544 121.114 120.570 0.001 0.000 2.163 208 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 208 I C 2.862 178.981 176.117 0.003 0.000 1.085 208 I CA 1.637 62.939 61.300 0.003 0.000 1.347 208 I CB -0.562 37.441 38.000 0.004 0.000 1.044 208 I HN 0.323 nan 8.210 nan 0.000 0.408 209 R N 1.318 121.819 120.500 0.002 0.000 2.091 209 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 209 R C 2.258 178.560 176.300 0.003 0.000 1.136 209 R CA 1.608 57.709 56.100 0.002 0.000 0.959 209 R CB -0.141 30.160 30.300 0.002 0.000 0.856 209 R HN 0.189 nan 8.270 nan 0.000 0.437 210 K N -0.999 119.402 120.400 0.002 0.000 2.515 210 K HA -0.065 4.255 4.320 -0.000 0.000 0.196 210 K C 0.522 177.124 176.600 0.003 0.000 1.038 210 K CA 0.975 57.263 56.287 0.002 0.000 0.967 210 K CB 0.164 32.665 32.500 0.002 0.000 0.780 210 K HN 0.494 nan 8.250 nan 0.000 0.483 211 G N 0.329 109.132 108.800 0.004 0.000 2.159 211 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.227 211 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.227 211 G C -0.353 174.550 174.900 0.005 0.000 0.986 211 G CA -0.130 44.972 45.100 0.004 0.000 0.651 211 G HN 0.090 nan 8.290 nan 0.000 0.523 212 L N 2.243 123.470 121.223 0.006 0.000 2.426 212 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 212 L C 1.486 178.361 176.870 0.008 0.000 1.169 212 L CA 0.604 55.448 54.840 0.007 0.000 0.836 212 L CB 1.175 43.239 42.059 0.008 0.000 1.112 212 L HN 0.527 nan 8.230 nan 0.000 0.465 213 S N 0.861 116.566 115.700 0.009 0.000 2.624 213 S HA 0.213 4.683 4.470 -0.000 0.000 0.263 213 S C 1.245 175.853 174.600 0.013 0.000 1.287 213 S CA -0.248 57.958 58.200 0.010 0.000 0.990 213 S CB 0.937 64.142 63.200 0.010 0.000 0.950 213 S HN 0.554 nan 8.310 nan 0.000 0.561 214 S N 0.856 116.564 115.700 0.014 0.000 2.370 214 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 214 S C 1.808 176.419 174.600 0.019 0.000 1.033 214 S CA 1.624 59.835 58.200 0.018 0.000 1.011 214 S CB -0.566 62.644 63.200 0.016 0.000 0.852 214 S HN 0.823 nan 8.310 nan 0.000 0.457 215 K N 1.128 121.538 120.400 0.016 0.000 2.032 215 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 215 K C 1.958 178.571 176.600 0.022 0.000 1.048 215 K CA 1.575 57.872 56.287 0.018 0.000 0.927 215 K CB -0.118 32.391 32.500 0.014 0.000 0.712 215 K HN 0.411 nan 8.250 nan 0.000 0.441 216 E N 0.295 120.507 120.200 0.019 0.000 2.106 216 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 216 E C 2.074 178.689 176.600 0.024 0.000 0.984 216 E CA 1.121 57.533 56.400 0.020 0.000 0.806 216 E CB -0.051 29.658 29.700 0.015 0.000 0.750 216 E HN 0.358 nan 8.360 nan 0.000 0.458 217 I N 1.297 121.881 120.570 0.022 0.000 2.226 217 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 217 I C 2.574 178.711 176.117 0.033 0.000 1.100 217 I CA 0.899 62.213 61.300 0.023 0.000 1.374 217 I CB -0.309 37.703 38.000 0.019 0.000 1.057 217 I HN 0.073 nan 8.210 nan 0.000 0.413 218 A N 0.860 123.701 122.820 0.035 0.000 1.883 218 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 218 A C 2.554 180.178 177.584 0.067 0.000 1.186 218 A CA 2.106 54.168 52.037 0.042 0.000 0.624 218 A CB -0.944 18.074 19.000 0.029 0.000 0.822 218 A HN 0.438 nan 8.150 nan 0.000 0.444 219 A N -0.752 122.106 122.820 0.063 0.000 1.902 219 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 219 A C 2.316 179.948 177.584 0.080 0.000 1.181 219 A CA 2.377 54.462 52.037 0.080 0.000 0.623 219 A CB -1.307 17.724 19.000 0.052 0.000 0.818 219 A HN 0.521 nan 8.150 nan 0.000 0.443 220 T N -0.004 114.583 114.554 0.055 0.000 2.904 220 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 220 T C 1.547 176.282 174.700 0.059 0.000 1.059 220 T CA 1.282 63.408 62.100 0.043 0.000 1.137 220 T CB -0.237 68.646 68.868 0.025 0.000 0.879 220 T HN 0.339 nan 8.240 nan 0.000 0.467 221 L N -0.734 120.532 121.223 0.072 0.000 2.585 221 L HA 0.305 4.645 4.340 -0.000 0.000 0.226 221 L C 0.371 177.339 176.870 0.162 0.000 1.113 221 L CA -0.239 54.650 54.840 0.081 0.000 0.876 221 L CB -0.308 41.774 42.059 0.039 0.000 1.072 221 L HN 0.169 nan 8.230 nan 0.000 0.468 222 Y N 1.983 122.287 120.300 0.007 0.000 3.125 222 Y HA -0.242 4.308 4.550 -0.000 0.000 0.200 222 Y C -0.189 175.721 175.900 0.017 0.000 1.373 222 Y CA -0.202 57.904 58.100 0.010 0.000 1.180 222 Y CB -1.421 37.044 38.460 0.007 0.000 1.381 222 Y HN 0.237 nan 8.280 nan 0.000 0.501 223 I N -1.364 119.177 120.570 -0.048 0.000 3.264 223 I HA 0.808 4.978 4.170 -0.000 0.000 0.315 223 I C 0.146 176.223 176.117 -0.066 0.000 1.154 223 I CA -0.636 60.608 61.300 -0.095 0.000 0.962 223 I CB 2.098 40.098 38.000 -0.000 0.000 1.265 223 I HN 0.159 nan 8.210 nan 0.000 0.463 224 S N 1.271 116.934 115.700 -0.063 0.000 2.632 224 S HA 0.353 4.823 4.470 -0.000 0.000 0.267 224 S C 0.857 175.452 174.600 -0.009 0.000 1.276 224 S CA -0.664 57.512 58.200 -0.040 0.000 0.998 224 S CB 1.842 65.012 63.200 -0.049 0.000 0.953 224 S HN 0.533 nan 8.310 nan 0.000 0.547 225 V N 1.873 121.785 119.914 -0.004 0.000 2.407 225 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 225 V C 2.835 178.928 176.094 -0.002 0.000 1.055 225 V CA 2.083 64.386 62.300 0.004 0.000 1.049 225 V CB -1.232 30.594 31.823 0.004 0.000 0.662 225 V HN 1.002 nan 8.190 nan 0.000 0.455 226 N N 0.329 119.020 118.700 -0.015 0.000 2.061 226 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 226 N C 1.783 177.269 175.510 -0.039 0.000 1.030 226 N CA 2.365 55.399 53.050 -0.027 0.000 0.856 226 N CB -0.111 38.356 38.487 -0.033 0.000 1.023 226 N HN 0.497 nan 8.380 nan 0.000 0.424 227 T N 0.847 115.378 114.554 -0.037 0.000 2.777 227 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 227 T C 2.096 176.807 174.700 0.017 0.000 1.040 227 T CA 1.121 63.188 62.100 -0.054 0.000 1.141 227 T CB -0.298 68.559 68.868 -0.018 0.000 0.868 227 T HN 0.042 nan 8.240 nan 0.000 0.444 228 V N 2.622 122.584 119.914 0.080 0.000 2.332 228 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 228 V C 2.379 178.524 176.094 0.085 0.000 1.055 228 V CA 1.579 63.955 62.300 0.126 0.000 1.038 228 V CB -0.594 31.269 31.823 0.068 0.000 0.651 228 V HN 0.451 nan 8.190 nan 0.000 0.450 229 N N -0.078 118.638 118.700 0.027 0.000 2.270 229 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 229 N C 1.969 177.473 175.510 -0.011 0.000 1.016 229 N CA 0.958 54.014 53.050 0.010 0.000 0.870 229 N CB -0.292 38.194 38.487 -0.001 0.000 0.979 229 N HN 0.476 nan 8.380 nan 0.000 0.431 230 R N 0.042 120.508 120.500 -0.057 0.000 2.081 230 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 230 R C 1.893 178.130 176.300 -0.105 0.000 1.131 230 R CA 0.960 56.995 56.100 -0.108 0.000 0.960 230 R CB -0.298 29.894 30.300 -0.180 0.000 0.856 230 R HN 0.403 nan 8.270 nan 0.000 0.436 231 H N 0.563 119.624 119.070 -0.015 0.000 2.319 231 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 231 H C 2.204 177.524 175.328 -0.013 0.000 1.092 231 H CA 1.533 57.573 56.048 -0.014 0.000 1.302 231 H CB -0.047 29.709 29.762 -0.011 0.000 1.373 231 H HN 0.183 nan 8.280 nan 0.000 0.497 232 R N 0.337 120.903 120.500 0.109 0.000 2.091 232 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 232 R C 2.484 178.802 176.300 0.029 0.000 1.136 232 R CA 1.488 57.622 56.100 0.055 0.000 0.959 232 R CB -0.156 30.166 30.300 0.037 0.000 0.856 232 R HN 0.208 nan 8.270 nan 0.000 0.437 233 Q N 0.839 120.647 119.800 0.014 0.000 2.119 233 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 233 Q C 1.511 177.509 176.000 -0.004 0.000 0.972 233 Q CA 1.565 57.367 55.803 -0.002 0.000 0.847 233 Q CB -0.103 28.627 28.738 -0.014 0.000 0.903 233 Q HN 0.217 nan 8.270 nan 0.000 0.433 234 N N -0.011 118.689 118.700 0.000 0.000 2.069 234 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 234 N C 1.704 177.217 175.510 0.005 0.000 1.031 234 N CA 1.574 54.624 53.050 0.001 0.000 0.852 234 N CB -0.293 38.204 38.487 0.015 0.000 1.018 234 N HN 0.347 nan 8.380 nan 0.000 0.423 235 I N 0.929 121.511 120.570 0.021 0.000 2.179 235 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 235 I C 2.029 178.144 176.117 -0.004 0.000 1.088 235 I CA 0.819 62.125 61.300 0.010 0.000 1.357 235 I CB -0.267 37.743 38.000 0.018 0.000 1.051 235 I HN 0.078 nan 8.210 nan 0.000 0.409 236 L N 0.216 121.438 121.223 -0.002 0.000 2.042 236 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 236 L C 2.491 179.351 176.870 -0.017 0.000 1.076 236 L CA 1.577 56.411 54.840 -0.008 0.000 0.749 236 L CB -0.707 41.349 42.059 -0.006 0.000 0.893 236 L HN 0.308 nan 8.230 nan 0.000 0.432 237 E N 0.203 120.391 120.200 -0.020 0.000 2.072 237 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 237 E C 2.201 178.775 176.600 -0.043 0.000 0.985 237 E CA 0.895 57.277 56.400 -0.030 0.000 0.801 237 E CB 0.006 29.687 29.700 -0.031 0.000 0.750 237 E HN 0.390 nan 8.360 nan 0.000 0.452 238 K N 0.452 120.826 120.400 -0.042 0.000 2.152 238 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 238 K C 1.771 178.335 176.600 -0.060 0.000 1.048 238 K CA 0.926 57.179 56.287 -0.057 0.000 0.933 238 K CB 0.028 32.500 32.500 -0.046 0.000 0.721 238 K HN 0.165 nan 8.250 nan 0.000 0.447 239 L N 0.202 121.399 121.223 -0.044 0.000 2.640 239 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 239 L C 0.014 176.861 176.870 -0.037 0.000 1.123 239 L CA -0.203 54.612 54.840 -0.041 0.000 0.900 239 L CB 0.243 42.285 42.059 -0.027 0.000 1.146 239 L HN -0.014 nan 8.230 nan 0.000 0.484 240 S N 0.622 116.299 115.700 -0.038 0.000 3.631 240 S HA -0.123 4.347 4.470 -0.000 0.000 0.366 240 S C 0.089 174.677 174.600 -0.019 0.000 0.993 240 S CA 0.755 58.937 58.200 -0.031 0.000 1.167 240 S CB -1.916 61.261 63.200 -0.038 0.000 0.909 240 S HN 0.425 nan 8.310 nan 0.000 0.478 241 V N -2.691 117.214 119.914 -0.016 0.000 3.113 241 V HA 1.021 5.141 4.120 -0.000 0.000 0.316 241 V C 1.053 177.142 176.094 -0.007 0.000 1.125 241 V CA -0.169 62.125 62.300 -0.009 0.000 1.026 241 V CB 1.954 33.773 31.823 -0.008 0.000 1.080 241 V HN 0.335 nan 8.190 nan 0.000 0.444 242 G N 1.182 109.980 108.800 -0.004 0.000 2.887 242 G HA2 0.327 4.287 3.960 -0.000 0.000 0.211 242 G HA3 0.327 4.287 3.960 -0.000 0.000 0.211 242 G C 0.241 175.140 174.900 -0.002 0.000 1.152 242 G CA 0.513 45.611 45.100 -0.003 0.000 0.769 242 G HN 1.175 nan 8.290 nan 0.000 0.541 243 N N -2.720 115.979 118.700 -0.002 0.000 2.934 243 N HA 0.266 5.006 4.740 -0.000 0.000 0.253 243 N C 0.420 175.931 175.510 0.001 0.000 1.466 243 N CA -0.269 52.781 53.050 -0.000 0.000 0.858 243 N CB 0.760 39.247 38.487 0.000 0.000 1.459 243 N HN -0.251 nan 8.380 nan 0.000 0.532 244 S N -0.473 115.229 115.700 0.002 0.000 2.428 244 S HA 0.097 4.567 4.470 -0.000 0.000 0.230 244 S C 1.479 176.081 174.600 0.003 0.000 1.014 244 S CA 0.485 58.687 58.200 0.003 0.000 0.957 244 S CB -0.660 62.543 63.200 0.005 0.000 0.784 244 S HN 0.520 nan 8.310 nan 0.000 0.499 245 I N 1.488 122.059 120.570 0.002 0.000 2.163 245 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 245 I C 2.465 178.583 176.117 0.001 0.000 1.081 245 I CA 1.198 62.499 61.300 0.002 0.000 1.353 245 I CB -0.430 37.571 38.000 0.001 0.000 1.054 245 I HN 0.273 nan 8.210 nan 0.000 0.407 246 E N 1.082 121.282 120.200 0.000 0.000 2.097 246 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 246 E C 2.319 178.919 176.600 -0.001 0.000 1.000 246 E CA 1.433 57.833 56.400 -0.001 0.000 0.804 246 E CB -0.203 29.496 29.700 -0.001 0.000 0.740 246 E HN 0.528 nan 8.360 nan 0.000 0.454 247 A N 0.634 123.454 122.820 -0.001 0.000 1.902 247 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 247 A C 2.434 180.019 177.584 0.001 0.000 1.181 247 A CA 1.322 53.358 52.037 -0.001 0.000 0.623 247 A CB -0.854 18.146 19.000 -0.000 0.000 0.818 247 A HN 0.379 nan 8.150 nan 0.000 0.443 248 C N -1.342 117.959 119.300 0.002 0.000 2.429 248 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 248 C C 2.807 177.799 174.990 0.004 0.000 1.262 248 C CA 1.208 60.228 59.018 0.003 0.000 1.733 248 C CB -1.275 26.467 27.740 0.003 0.000 2.010 248 C HN 0.705 nan 8.230 nan 0.000 0.483 249 R N 0.931 121.433 120.500 0.003 0.000 2.081 249 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 249 R C 2.239 178.541 176.300 0.003 0.000 1.131 249 R CA 1.713 57.815 56.100 0.003 0.000 0.960 249 R CB -0.374 29.926 30.300 0.001 0.000 0.856 249 R HN 0.498 nan 8.270 nan 0.000 0.436 250 A N 0.578 123.399 122.820 0.001 0.000 1.898 250 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 250 A C 2.329 179.916 177.584 0.006 0.000 1.181 250 A CA 1.562 53.599 52.037 0.000 0.000 0.620 250 A CB -0.741 18.256 19.000 -0.005 0.000 0.819 250 A HN 0.518 nan 8.150 nan 0.000 0.442 251 A N -0.184 122.640 122.820 0.007 0.000 1.933 251 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 251 A C 1.913 179.513 177.584 0.027 0.000 1.175 251 A CA 1.728 53.775 52.037 0.016 0.000 0.628 251 A CB -0.489 18.517 19.000 0.011 0.000 0.814 251 A HN 0.650 nan 8.150 nan 0.000 0.444 252 E N -0.185 120.027 120.200 0.020 0.000 2.028 252 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 252 E C 0.577 177.195 176.600 0.030 0.000 0.988 252 E CA 0.356 56.769 56.400 0.023 0.000 0.799 252 E CB -0.259 29.451 29.700 0.015 0.000 0.755 252 E HN 0.578 nan 8.360 nan 0.000 0.447 256 L N -0.057 121.242 121.223 0.127 0.000 2.585 256 L HA 0.285 4.625 4.340 -0.000 0.000 0.226 256 L C 0.866 177.774 176.870 0.063 0.000 1.113 256 L CA 0.237 55.144 54.840 0.112 0.000 0.876 256 L CB 0.148 42.241 42.059 0.056 0.000 1.072 256 L HN 0.101 nan 8.230 nan 0.000 0.468 257 L N 0.000 121.249 121.223 0.043 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.853 54.840 0.022 0.000 0.813 257 L CB 0.000 42.068 42.059 0.015 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502