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 3ef2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRRGIYHIE NAGVPSAIDL KDGSSSDGTP IVGWQFTPDT INWHQLWLAE DATA SEQUENCE PIPNVADTFT LCNLFSGTYM DLYNGSSEAG TAVNGWQGTA FTTNPHQLWT DATA SEQUENCE IKKSSDGTSY KIQNYGSKTF VDLVNGDSSD GAKIAGWTGT WDEGNPHQKW DATA SEQUENCE YFNRMSVSSA EAQAAIARNP HIHGTYRGYI LDGEYLVLPN ATFTQIWKDS DATA SEQUENCE GLPGSKWREQ IYDXDDFAIA MKAAVGKWGA DSWKANGFAI FCGVMLGVNK DATA SEQUENCE AGDAAHAYNF TLTKDHADIV FFEPQNGGYL NDIGYDSYMA FY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.727 174.600 0.212 0.000 1.055 2 S CA 0.000 58.307 58.200 0.178 0.000 1.107 2 S CB 0.000 63.308 63.200 0.180 0.000 0.593 3 L N 3.099 124.444 121.223 0.204 0.000 2.578 3 L HA 0.230 4.571 4.340 0.003 0.000 0.279 3 L C 0.252 177.214 176.870 0.153 0.000 1.227 3 L CA 0.757 55.580 54.840 -0.028 0.000 0.900 3 L CB 0.230 41.878 42.059 -0.684 0.000 1.144 3 L HN 0.521 nan 8.230 nan 0.000 0.496 4 R N 4.226 124.833 120.500 0.178 0.000 2.500 4 R HA 0.256 4.597 4.340 0.003 0.000 0.275 4 R C -0.171 176.325 176.300 0.326 0.000 1.051 4 R CA -0.747 55.513 56.100 0.266 0.000 1.088 4 R CB 0.341 30.783 30.300 0.236 0.000 1.063 4 R HN 0.690 nan 8.270 nan 0.000 0.511 5 R N 0.344 121.042 120.500 0.329 0.000 2.537 5 R HA 0.142 4.484 4.340 0.003 0.000 0.281 5 R C 0.089 176.524 176.300 0.226 0.000 0.988 5 R CA 1.347 57.632 56.100 0.308 0.000 1.077 5 R CB 0.094 30.546 30.300 0.253 0.000 0.932 5 R HN 0.869 nan 8.270 nan 0.000 0.409 6 G N 3.117 112.030 108.800 0.188 0.000 2.327 6 G HA2 0.167 4.129 3.960 0.003 0.000 0.291 6 G HA3 0.167 4.129 3.960 0.003 0.000 0.291 6 G C -1.375 173.398 174.900 -0.212 0.000 1.290 6 G CA -0.928 44.136 45.100 -0.060 0.000 0.857 6 G HN 0.512 nan 8.290 nan 0.000 0.520 7 I N 0.611 120.904 120.570 -0.461 0.000 2.359 7 I HA 0.538 4.710 4.170 0.003 0.000 0.294 7 I C -0.984 174.762 176.117 -0.619 0.000 0.987 7 I CA -0.646 60.396 61.300 -0.430 0.000 1.225 7 I CB 1.398 39.122 38.000 -0.460 0.000 1.366 7 I HN 0.403 nan 8.210 nan 0.000 0.466 8 Y N 3.715 123.996 120.300 -0.031 0.000 2.499 8 Y HA 0.366 4.918 4.550 0.003 0.000 0.347 8 Y C -0.035 175.866 175.900 0.001 0.000 0.987 8 Y CA -0.753 57.341 58.100 -0.009 0.000 1.044 8 Y CB 1.588 40.035 38.460 -0.022 0.000 1.245 8 Y HN 0.463 nan 8.280 nan 0.000 0.461 9 H N 4.322 123.411 119.070 0.032 0.000 2.556 9 H HA 0.488 5.046 4.556 0.003 0.000 0.310 9 H C -1.249 174.008 175.328 -0.119 0.000 1.057 9 H CA -0.452 55.564 56.048 -0.053 0.000 1.264 9 H CB 0.627 30.306 29.762 -0.139 0.000 1.404 9 H HN 0.661 nan 8.280 nan 0.000 0.462 10 I N 5.257 125.541 120.570 -0.477 0.000 2.328 10 I HA 0.140 4.312 4.170 0.003 0.000 0.287 10 I C 0.021 175.964 176.117 -0.291 0.000 1.012 10 I CA -0.230 60.752 61.300 -0.531 0.000 1.195 10 I CB 1.355 38.806 38.000 -0.915 0.000 1.350 10 I HN 0.530 nan 8.210 nan 0.000 0.464 11 E N 7.307 127.486 120.200 -0.034 0.000 2.176 11 E HA 0.199 4.550 4.350 0.003 0.000 0.267 11 E C -0.644 176.132 176.600 0.294 0.000 0.893 11 E CA -0.716 55.751 56.400 0.111 0.000 0.761 11 E CB 1.346 31.082 29.700 0.060 0.000 1.133 11 E HN 0.598 nan 8.360 nan 0.000 0.409 12 N N 2.953 121.767 118.700 0.190 0.000 2.407 12 N HA -0.071 4.670 4.740 0.003 0.000 0.250 12 N C 0.476 175.894 175.510 -0.154 0.000 1.236 12 N CA 0.668 53.510 53.050 -0.347 0.000 0.879 12 N CB 1.199 39.408 38.487 -0.463 0.000 1.088 12 N HN 0.605 nan 8.380 nan 0.000 0.450 13 A N 2.981 125.577 122.820 -0.373 0.000 2.067 13 A HA 0.071 4.393 4.320 0.003 0.000 0.217 13 A C 1.737 179.295 177.584 -0.043 0.000 1.156 13 A CA 1.370 53.282 52.037 -0.209 0.000 0.683 13 A CB -0.306 18.397 19.000 -0.495 0.000 0.808 13 A HN 0.791 nan 8.150 nan 0.000 0.455 14 G N -0.854 107.876 108.800 -0.117 0.000 2.576 14 G HA2 0.356 4.318 3.960 0.003 0.000 0.210 14 G HA3 0.356 4.318 3.960 0.003 0.000 0.210 14 G C 0.507 175.397 174.900 -0.016 0.000 1.143 14 G CA 1.029 46.095 45.100 -0.056 0.000 0.819 14 G HN 1.064 nan 8.290 nan 0.000 0.534 15 V N -3.199 116.703 119.914 -0.019 0.000 3.007 15 V HA 0.685 4.807 4.120 0.003 0.000 0.311 15 V C -2.814 173.329 176.094 0.082 0.000 1.120 15 V CA -2.710 59.598 62.300 0.012 0.000 0.980 15 V CB 2.483 34.294 31.823 -0.020 0.000 1.033 15 V HN -0.042 nan 8.190 nan 0.000 0.429 16 P HA 0.303 nan 4.420 nan 0.000 0.226 16 P C -0.240 177.240 177.300 0.300 0.000 1.783 16 P CA 0.262 63.487 63.100 0.208 0.000 0.980 16 P CB -0.023 31.676 31.700 -0.003 0.000 1.967 17 S N 0.632 116.535 115.700 0.339 0.000 2.473 17 S HA 0.703 5.175 4.470 0.003 0.000 0.307 17 S C 0.027 174.874 174.600 0.411 0.000 1.094 17 S CA -0.502 57.916 58.200 0.364 0.000 1.070 17 S CB 1.813 65.143 63.200 0.216 0.000 1.019 17 S HN 0.363 nan 8.310 nan 0.000 0.480 18 A N 2.686 125.753 122.820 0.413 0.000 2.282 18 A HA 0.724 5.046 4.320 0.003 0.000 0.319 18 A C -0.083 177.605 177.584 0.174 0.000 1.121 18 A CA -0.757 51.350 52.037 0.117 0.000 0.836 18 A CB 0.238 19.132 19.000 -0.177 0.000 1.146 18 A HN 0.847 nan 8.150 nan 0.000 0.494 19 I N 2.092 122.662 120.570 0.000 0.000 2.517 19 I HA 0.086 4.258 4.170 0.003 0.000 0.285 19 I C -0.260 176.034 176.117 0.295 0.000 1.106 19 I CA 0.487 61.769 61.300 -0.031 0.000 1.402 19 I CB 0.249 37.935 38.000 -0.524 0.000 1.399 19 I HN 0.571 nan 8.210 nan 0.000 0.535 20 D N 7.316 127.905 120.400 0.314 0.000 2.757 20 D HA 0.213 4.855 4.640 0.003 0.000 0.249 20 D C -1.208 175.262 176.300 0.284 0.000 1.168 20 D CA -0.682 53.504 54.000 0.309 0.000 0.870 20 D CB 2.368 43.339 40.800 0.285 0.000 1.411 20 D HN 0.245 nan 8.370 nan 0.000 0.525 21 L N 3.914 125.270 121.223 0.222 0.000 2.315 21 L HA 0.280 4.622 4.340 0.003 0.000 0.283 21 L C 0.310 177.150 176.870 -0.050 0.000 1.089 21 L CA -0.200 54.715 54.840 0.125 0.000 0.833 21 L CB 0.485 42.563 42.059 0.032 0.000 1.170 21 L HN 0.303 nan 8.230 nan 0.000 0.442 22 K N 4.059 124.448 120.400 -0.019 0.000 2.453 22 K HA -0.054 4.268 4.320 0.003 0.000 0.280 22 K C 0.527 176.986 176.600 -0.234 0.000 1.045 22 K CA 0.637 56.863 56.287 -0.102 0.000 1.059 22 K CB 0.118 32.628 32.500 0.016 0.000 0.901 22 K HN 0.822 nan 8.250 nan 0.000 0.475 23 D N 2.885 123.058 120.400 -0.379 0.000 3.077 23 D HA -0.194 4.448 4.640 0.003 0.000 0.217 23 D C 0.540 176.323 176.300 -0.861 0.000 1.162 23 D CA 1.869 55.599 54.000 -0.451 0.000 0.943 23 D CB -1.128 39.557 40.800 -0.192 0.000 1.122 23 D HN 1.000 nan 8.370 nan 0.000 0.413 24 G N -0.702 107.404 108.800 -1.157 0.000 2.187 24 G HA2 -0.342 3.619 3.960 0.003 0.000 0.261 24 G HA3 -0.342 3.619 3.960 0.003 0.000 0.261 24 G C 0.259 175.124 174.900 -0.059 0.000 1.000 24 G CA 1.143 45.875 45.100 -0.613 0.000 0.718 24 G HN 1.075 nan 8.290 nan 0.000 0.519 25 S N -0.535 115.089 115.700 -0.126 0.000 2.533 25 S HA 0.485 4.956 4.470 0.003 0.000 0.282 25 S C 1.613 176.186 174.600 -0.044 0.000 1.304 25 S CA 0.586 58.752 58.200 -0.057 0.000 1.063 25 S CB 0.844 64.004 63.200 -0.068 0.000 0.881 25 S HN 0.461 nan 8.310 nan 0.000 0.493 26 S N 3.202 118.867 115.700 -0.058 0.000 2.603 26 S HA 0.074 4.546 4.470 0.003 0.000 0.220 26 S C 0.597 175.146 174.600 -0.085 0.000 0.967 26 S CA -0.129 58.029 58.200 -0.069 0.000 0.920 26 S CB 0.002 63.147 63.200 -0.092 0.000 0.773 26 S HN 0.712 nan 8.310 nan 0.000 0.529 27 S N 3.110 118.754 115.700 -0.094 0.000 2.552 27 S HA 0.037 4.509 4.470 0.003 0.000 0.289 27 S C -0.054 174.416 174.600 -0.218 0.000 1.304 27 S CA -0.309 57.808 58.200 -0.139 0.000 1.063 27 S CB 0.167 63.299 63.200 -0.113 0.000 0.848 27 S HN 0.305 nan 8.310 nan 0.000 0.499 28 D N 1.629 121.791 120.400 -0.397 0.000 2.493 28 D HA 0.320 4.961 4.640 0.003 0.000 0.240 28 D C 1.304 177.213 176.300 -0.651 0.000 1.142 28 D CA 1.487 54.984 54.000 -0.838 0.000 0.872 28 D CB 0.385 40.317 40.800 -1.447 0.000 1.173 28 D HN 0.855 nan 8.370 nan 0.000 0.467 29 G N 2.018 110.608 108.800 -0.349 0.000 2.175 29 G HA2 -0.277 3.685 3.960 0.003 0.000 0.244 29 G HA3 -0.277 3.685 3.960 0.003 0.000 0.244 29 G C 0.559 175.495 174.900 0.060 0.000 0.982 29 G CA 0.162 45.292 45.100 0.051 0.000 0.641 29 G HN 0.580 nan 8.290 nan 0.000 0.527 30 T N 4.235 118.807 114.554 0.030 0.000 2.871 30 T HA 0.414 4.766 4.350 0.003 0.000 0.296 30 T C -1.665 173.096 174.700 0.101 0.000 0.998 30 T CA 0.253 62.378 62.100 0.042 0.000 1.162 30 T CB 1.347 70.227 68.868 0.019 0.000 0.947 30 T HN 0.298 nan 8.240 nan 0.000 0.536 31 P HA 0.238 nan 4.420 nan 0.000 0.271 31 P C -0.461 176.922 177.300 0.138 0.000 1.216 31 P CA -0.233 62.937 63.100 0.115 0.000 0.776 31 P CB 0.570 32.332 31.700 0.103 0.000 0.881 32 I N 3.120 123.779 120.570 0.149 0.000 2.331 32 I HA 0.284 4.455 4.170 0.003 0.000 0.292 32 I C 0.613 176.811 176.117 0.135 0.000 0.998 32 I CA -0.615 60.776 61.300 0.152 0.000 1.267 32 I CB 1.411 39.471 38.000 0.099 0.000 1.386 32 I HN 0.180 nan 8.210 nan 0.000 0.476 33 V N 2.692 122.717 119.914 0.185 0.000 3.130 33 V HA 0.839 4.961 4.120 0.003 0.000 0.310 33 V C 0.135 176.393 176.094 0.272 0.000 1.158 33 V CA -0.815 61.621 62.300 0.227 0.000 1.029 33 V CB 1.416 33.421 31.823 0.305 0.000 1.057 33 V HN 0.728 nan 8.190 nan 0.000 0.436 34 G N 1.268 110.225 108.800 0.261 0.000 2.432 34 G HA2 0.479 4.440 3.960 0.003 0.000 0.257 34 G HA3 0.479 4.440 3.960 0.003 0.000 0.257 34 G C -1.083 174.036 174.900 0.365 0.000 1.238 34 G CA -0.235 45.038 45.100 0.288 0.000 0.838 34 G HN 0.917 nan 8.290 nan 0.000 0.547 35 W N 2.466 123.877 121.300 0.185 0.000 3.372 35 W HA 0.288 4.950 4.660 0.003 0.000 0.315 35 W C -0.013 176.656 176.519 0.250 0.000 1.223 35 W CA -0.716 56.740 57.345 0.185 0.000 1.202 35 W CB 1.637 31.209 29.460 0.187 0.000 1.367 35 W HN 0.855 nan 8.180 nan 0.000 0.531 36 Q N 2.632 122.598 119.800 0.277 0.000 2.492 36 Q HA 0.464 4.806 4.340 0.003 0.000 0.238 36 Q C -0.991 175.307 176.000 0.497 0.000 1.045 36 Q CA 0.346 56.308 55.803 0.264 0.000 0.934 36 Q CB 1.072 29.821 28.738 0.018 0.000 1.276 36 Q HN 0.279 nan 8.270 nan 0.000 0.521 37 F N -2.695 117.407 119.950 0.254 0.000 2.643 37 F HA 0.649 5.177 4.527 0.003 0.000 0.314 37 F C -1.370 174.512 175.800 0.137 0.000 1.096 37 F CA -1.117 57.024 58.000 0.235 0.000 0.953 37 F CB 1.723 40.925 39.000 0.337 0.000 1.345 37 F HN 0.399 nan 8.300 nan 0.000 0.468 38 T N 2.546 117.272 114.554 0.286 0.000 2.791 38 T HA 0.470 4.822 4.350 0.003 0.000 0.288 38 T C -2.820 171.997 174.700 0.195 0.000 0.999 38 T CA -1.317 60.865 62.100 0.137 0.000 0.952 38 T CB 1.325 70.252 68.868 0.098 0.000 0.938 38 T HN 0.312 nan 8.240 nan 0.000 0.444 39 P HA 0.190 nan 4.420 nan 0.000 0.269 39 P C 0.047 177.382 177.300 0.059 0.000 1.215 39 P CA 0.159 63.352 63.100 0.157 0.000 0.780 39 P CB 0.288 32.071 31.700 0.138 0.000 0.898 40 D N -1.493 118.917 120.400 0.017 0.000 2.870 40 D HA -0.116 4.526 4.640 0.003 0.000 0.228 40 D C 0.051 176.353 176.300 0.004 0.000 1.147 40 D CA 1.589 55.588 54.000 -0.003 0.000 0.757 40 D CB -1.739 39.059 40.800 -0.004 0.000 1.091 40 D HN 0.585 nan 8.370 nan 0.000 0.429 41 T N -3.417 111.136 114.554 -0.002 0.000 2.887 41 T HA 0.651 5.002 4.350 0.003 0.000 0.292 41 T C 0.111 174.780 174.700 -0.050 0.000 1.087 41 T CA -1.031 61.073 62.100 0.008 0.000 1.009 41 T CB 2.208 71.105 68.868 0.048 0.000 1.203 41 T HN -0.044 nan 8.240 nan 0.000 0.518 42 I N 2.554 123.085 120.570 -0.066 0.000 2.379 42 I HA 0.201 4.372 4.170 0.003 0.000 0.290 42 I C 0.014 175.984 176.117 -0.244 0.000 1.063 42 I CA -0.345 60.826 61.300 -0.214 0.000 1.351 42 I CB -0.410 37.367 38.000 -0.371 0.000 1.410 42 I HN 0.692 nan 8.210 nan 0.000 0.505 43 N N 6.478 125.067 118.700 -0.184 0.000 2.602 43 N HA 0.095 4.837 4.740 0.003 0.000 0.238 43 N C 0.589 176.069 175.510 -0.050 0.000 1.084 43 N CA -0.381 52.633 53.050 -0.060 0.000 0.952 43 N CB 0.388 38.872 38.487 -0.004 0.000 1.244 43 N HN 0.496 nan 8.380 nan 0.000 0.512 44 W N 0.057 121.296 121.300 -0.102 0.000 2.350 44 W HA -0.139 4.523 4.660 0.004 0.000 0.289 44 W C 1.248 177.704 176.519 -0.104 0.000 1.215 44 W CA 0.901 58.151 57.345 -0.158 0.000 1.236 44 W CB -0.143 28.987 29.460 -0.549 0.000 1.130 44 W HN 0.667 nan 8.180 nan 0.000 0.541 45 H N -1.736 117.345 119.070 0.018 0.000 2.549 45 H HA 0.170 4.728 4.556 0.003 0.000 0.279 45 H C 0.881 176.138 175.328 -0.118 0.000 1.018 45 H CA 0.118 56.110 56.048 -0.093 0.000 1.175 45 H CB 0.279 29.936 29.762 -0.176 0.000 1.485 45 H HN 0.207 nan 8.280 nan 0.000 0.543 46 Q N 0.959 120.781 119.800 0.036 0.000 2.135 46 Q HA 0.264 4.605 4.340 0.003 0.000 0.231 46 Q C -0.710 175.270 176.000 -0.033 0.000 0.817 46 Q CA -0.082 55.769 55.803 0.079 0.000 1.073 46 Q CB 1.349 30.257 28.738 0.282 0.000 1.176 46 Q HN 0.331 nan 8.270 nan 0.000 0.478 47 L N 0.596 121.617 121.223 -0.336 0.000 2.322 47 L HA 0.536 4.878 4.340 0.003 0.000 0.281 47 L C -1.192 175.288 176.870 -0.650 0.000 1.014 47 L CA -0.667 53.960 54.840 -0.355 0.000 0.815 47 L CB 1.038 42.863 42.059 -0.389 0.000 1.247 47 L HN 0.107 nan 8.230 nan 0.000 0.421 48 W N 4.339 125.534 121.300 -0.175 0.000 2.619 48 W HA 0.475 5.137 4.660 0.003 0.000 0.327 48 W C -0.782 175.659 176.519 -0.129 0.000 1.027 48 W CA -0.524 56.728 57.345 -0.156 0.000 1.233 48 W CB 1.657 31.021 29.460 -0.160 0.000 1.370 48 W HN 0.151 nan 8.180 nan 0.000 0.453 49 L N 4.113 125.353 121.223 0.029 0.000 2.261 49 L HA 0.730 5.072 4.340 0.003 0.000 0.289 49 L C 0.161 177.128 176.870 0.162 0.000 1.059 49 L CA -0.266 54.574 54.840 0.000 0.000 0.816 49 L CB 0.268 42.251 42.059 -0.126 0.000 1.191 49 L HN 0.497 nan 8.230 nan 0.000 0.431 50 A N 5.341 128.301 122.820 0.232 0.000 2.302 50 A HA 0.476 4.798 4.320 0.003 0.000 0.295 50 A C -0.152 177.641 177.584 0.348 0.000 1.235 50 A CA -0.486 51.704 52.037 0.255 0.000 0.876 50 A CB -0.035 19.002 19.000 0.060 0.000 1.133 50 A HN 0.692 nan 8.150 nan 0.000 0.533 51 E N 3.638 124.070 120.200 0.386 0.000 2.113 51 E HA 0.317 4.669 4.350 0.003 0.000 0.273 51 E C -2.681 174.160 176.600 0.401 0.000 0.924 51 E CA -1.823 54.772 56.400 0.326 0.000 0.764 51 E CB 1.566 31.297 29.700 0.051 0.000 1.104 51 E HN 0.380 nan 8.360 nan 0.000 0.406 52 P HA 0.093 nan 4.420 nan 0.000 0.271 52 P C -0.181 177.149 177.300 0.050 0.000 1.216 52 P CA -0.230 62.822 63.100 -0.079 0.000 0.771 52 P CB 0.542 32.218 31.700 -0.040 0.000 0.864 53 I N 5.050 125.547 120.570 -0.121 0.000 2.352 53 I HA 0.202 4.374 4.170 0.003 0.000 0.290 53 I C -1.994 174.066 176.117 -0.094 0.000 1.036 53 I CA -3.015 58.272 61.300 -0.021 0.000 1.336 53 I CB 0.066 37.992 38.000 -0.124 0.000 1.407 53 I HN 0.140 nan 8.210 nan 0.000 0.497 54 P HA 0.035 nan 4.420 nan 0.000 0.264 54 P C 0.667 177.905 177.300 -0.103 0.000 1.193 54 P CA 0.294 63.329 63.100 -0.108 0.000 0.763 54 P CB 0.236 31.846 31.700 -0.149 0.000 0.810 55 N N 0.603 119.248 118.700 -0.092 0.000 2.708 55 N HA -0.173 4.569 4.740 0.003 0.000 0.251 55 N C -1.168 174.289 175.510 -0.089 0.000 1.123 55 N CA 0.053 53.056 53.050 -0.077 0.000 0.739 55 N CB -0.484 37.968 38.487 -0.060 0.000 1.113 55 N HN 0.123 nan 8.380 nan 0.000 0.561 56 V N 1.253 121.086 119.914 -0.135 0.000 2.325 56 V HA 0.567 4.689 4.120 0.003 0.000 0.280 56 V C 0.548 176.537 176.094 -0.175 0.000 1.016 56 V CA -0.367 61.832 62.300 -0.168 0.000 0.818 56 V CB 1.132 32.767 31.823 -0.312 0.000 1.019 56 V HN 0.332 nan 8.190 nan 0.000 0.434 57 A N 3.393 126.152 122.820 -0.101 0.000 2.540 57 A HA 0.315 4.637 4.320 0.003 0.000 0.239 57 A C 0.952 178.476 177.584 -0.100 0.000 1.061 57 A CA 0.384 52.367 52.037 -0.091 0.000 0.758 57 A CB -0.260 18.715 19.000 -0.042 0.000 0.991 57 A HN 1.006 nan 8.150 nan 0.000 0.502 58 D N 0.479 120.800 120.400 -0.131 0.000 2.911 58 D HA -0.129 4.512 4.640 0.003 0.000 0.227 58 D C -0.159 176.110 176.300 -0.051 0.000 1.164 58 D CA 1.943 55.931 54.000 -0.021 0.000 0.782 58 D CB -1.623 39.233 40.800 0.092 0.000 1.094 58 D HN 0.613 nan 8.370 nan 0.000 0.425 59 T N 0.057 114.347 114.554 -0.441 0.000 2.841 59 T HA 0.694 5.046 4.350 0.003 0.000 0.283 59 T C -0.230 174.149 174.700 -0.536 0.000 1.000 59 T CA -0.441 61.499 62.100 -0.266 0.000 0.977 59 T CB 1.515 70.227 68.868 -0.261 0.000 0.979 59 T HN -0.032 nan 8.240 nan 0.000 0.446 60 F N 0.704 120.707 119.950 0.087 0.000 2.613 60 F HA 0.522 5.050 4.527 0.003 0.000 0.310 60 F C 0.707 176.631 175.800 0.208 0.000 1.085 60 F CA -1.178 56.902 58.000 0.134 0.000 0.945 60 F CB 1.828 40.911 39.000 0.138 0.000 1.298 60 F HN 0.539 nan 8.300 nan 0.000 0.455 61 T N 0.156 114.942 114.554 0.386 0.000 2.913 61 T HA 0.729 5.081 4.350 0.003 0.000 0.287 61 T C -0.742 174.246 174.700 0.480 0.000 1.008 61 T CA -0.701 61.662 62.100 0.438 0.000 1.067 61 T CB 1.166 70.220 68.868 0.311 0.000 0.996 61 T HN 0.513 nan 8.240 nan 0.000 0.513 62 L N 1.863 123.389 121.223 0.505 0.000 2.345 62 L HA 0.435 4.777 4.340 0.003 0.000 0.274 62 L C -0.314 176.793 176.870 0.394 0.000 0.999 62 L CA -0.923 54.117 54.840 0.333 0.000 0.849 62 L CB 1.481 43.538 42.059 -0.004 0.000 1.220 62 L HN 0.858 nan 8.230 nan 0.000 0.422 63 C N 4.259 123.681 119.300 0.205 0.000 2.281 63 C HA 0.281 4.743 4.460 0.003 0.000 0.325 63 C C 0.500 175.403 174.990 -0.146 0.000 1.282 63 C CA -0.789 58.084 59.018 -0.242 0.000 1.640 63 C CB 0.532 27.976 27.740 -0.494 0.000 2.288 63 C HN 0.793 nan 8.230 nan 0.000 0.507 64 N N 4.008 122.513 118.700 -0.326 0.000 2.447 64 N HA -0.023 4.719 4.740 0.003 0.000 0.263 64 N C 0.850 176.135 175.510 -0.375 0.000 1.226 64 N CA -0.000 52.614 53.050 -0.727 0.000 0.906 64 N CB 0.713 38.716 38.487 -0.807 0.000 1.060 64 N HN 0.833 nan 8.380 nan 0.000 0.468 65 L N 5.352 126.353 121.223 -0.371 0.000 2.083 65 L HA -0.108 4.234 4.340 0.003 0.000 0.209 65 L C 1.825 178.860 176.870 0.275 0.000 1.083 65 L CA 1.567 56.272 54.840 -0.226 0.000 0.752 65 L CB -0.555 41.117 42.059 -0.646 0.000 0.899 65 L HN 0.644 nan 8.230 nan 0.000 0.433 66 F N -0.629 119.475 119.950 0.256 0.000 2.098 66 F HA -0.158 4.371 4.527 0.003 0.000 0.294 66 F C 2.689 178.551 175.800 0.103 0.000 1.107 66 F CA 1.532 59.743 58.000 0.352 0.000 1.234 66 F CB -0.468 38.734 39.000 0.337 0.000 1.002 66 F HN 0.210 nan 8.300 nan 0.000 0.472 67 S N -0.682 114.991 115.700 -0.046 0.000 2.470 67 S HA 0.213 4.685 4.470 0.003 0.000 0.225 67 S C 1.897 176.407 174.600 -0.150 0.000 1.006 67 S CA 0.530 58.627 58.200 -0.172 0.000 0.934 67 S CB -0.442 62.718 63.200 -0.066 0.000 0.778 67 S HN 0.904 nan 8.310 nan 0.000 0.517 68 G N 1.514 110.235 108.800 -0.132 0.000 2.189 68 G HA2 -0.288 3.674 3.960 0.003 0.000 0.267 68 G HA3 -0.288 3.674 3.960 0.003 0.000 0.267 68 G C 0.275 175.069 174.900 -0.176 0.000 0.975 68 G CA 0.769 45.792 45.100 -0.130 0.000 0.644 68 G HN 1.229 nan 8.290 nan 0.000 0.537 69 T N -2.169 112.298 114.554 -0.145 0.000 2.927 69 T HA 0.700 5.052 4.350 0.003 0.000 0.281 69 T C -0.181 174.463 174.700 -0.093 0.000 0.998 69 T CA -0.792 61.304 62.100 -0.007 0.000 1.019 69 T CB 1.961 70.887 68.868 0.096 0.000 1.061 69 T HN 0.289 nan 8.240 nan 0.000 0.518 70 Y N 0.442 120.911 120.300 0.283 0.000 2.387 70 Y HA 0.438 4.990 4.550 0.003 0.000 0.336 70 Y C 0.801 176.954 175.900 0.421 0.000 1.067 70 Y CA -1.329 56.982 58.100 0.352 0.000 1.114 70 Y CB 1.781 40.422 38.460 0.302 0.000 1.208 70 Y HN 0.693 nan 8.280 nan 0.000 0.458 71 M N 4.058 123.976 119.600 0.529 0.000 2.269 71 M HA 0.028 4.509 4.480 0.003 0.000 0.350 71 M C -1.075 175.615 176.300 0.651 0.000 1.429 71 M CA 0.983 56.491 55.300 0.346 0.000 1.063 71 M CB 0.094 32.540 32.600 -0.257 0.000 1.841 71 M HN 0.695 nan 8.290 nan 0.000 0.455 72 D N 5.960 126.703 120.400 0.572 0.000 2.855 72 D HA 0.223 4.865 4.640 0.003 0.000 0.241 72 D C -1.938 174.614 176.300 0.420 0.000 1.277 72 D CA -0.585 53.712 54.000 0.496 0.000 0.918 72 D CB 1.672 42.720 40.800 0.413 0.000 1.462 72 D HN 0.613 nan 8.370 nan 0.000 0.559 73 L N 5.587 126.989 121.223 0.298 0.000 2.315 73 L HA 0.266 4.608 4.340 0.003 0.000 0.283 73 L C -0.758 176.072 176.870 -0.067 0.000 1.089 73 L CA -0.380 54.556 54.840 0.160 0.000 0.833 73 L CB 0.350 42.417 42.059 0.014 0.000 1.170 73 L HN 0.341 nan 8.230 nan 0.000 0.442 74 Y N 6.710 126.953 120.300 -0.095 0.000 2.745 74 Y HA -0.015 4.537 4.550 0.003 0.000 0.335 74 Y C 1.167 176.866 175.900 -0.334 0.000 1.212 74 Y CA 0.554 58.543 58.100 -0.185 0.000 1.535 74 Y CB -0.245 38.196 38.460 -0.032 0.000 1.220 74 Y HN 0.884 nan 8.280 nan 0.000 0.531 75 N N 3.609 121.667 118.700 -1.069 0.000 2.713 75 N HA -0.219 4.523 4.740 0.003 0.000 0.251 75 N C 0.995 175.907 175.510 -0.997 0.000 1.117 75 N CA 1.449 53.919 53.050 -0.965 0.000 0.770 75 N CB -1.414 36.630 38.487 -0.738 0.000 1.137 75 N HN 1.209 nan 8.380 nan 0.000 0.566 76 G N -0.508 107.527 108.800 -1.275 0.000 2.212 76 G HA2 -0.360 3.602 3.960 0.003 0.000 0.267 76 G HA3 -0.360 3.602 3.960 0.003 0.000 0.267 76 G C 0.158 174.859 174.900 -0.333 0.000 1.002 76 G CA 1.078 45.755 45.100 -0.705 0.000 0.729 76 G HN 0.891 nan 8.290 nan 0.000 0.517 77 S N -0.064 115.467 115.700 -0.281 0.000 2.537 77 S HA 0.427 4.898 4.470 0.003 0.000 0.286 77 S C 1.774 176.300 174.600 -0.125 0.000 1.299 77 S CA 0.772 58.871 58.200 -0.167 0.000 1.067 77 S CB 0.662 63.789 63.200 -0.122 0.000 0.864 77 S HN 1.409 nan 8.310 nan 0.000 0.494 78 S N 2.803 118.436 115.700 -0.112 0.000 2.603 78 S HA 0.082 4.554 4.470 0.003 0.000 0.220 78 S C 0.455 174.992 174.600 -0.105 0.000 0.967 78 S CA -0.207 57.934 58.200 -0.098 0.000 0.920 78 S CB -0.309 62.836 63.200 -0.091 0.000 0.773 78 S HN 0.862 nan 8.310 nan 0.000 0.529 79 E N 1.744 121.876 120.200 -0.113 0.000 2.415 79 E HA 0.401 4.753 4.350 0.003 0.000 0.263 79 E C 0.145 176.607 176.600 -0.229 0.000 0.995 79 E CA -0.258 56.051 56.400 -0.151 0.000 0.915 79 E CB 0.502 30.130 29.700 -0.120 0.000 0.951 79 E HN 0.476 nan 8.360 nan 0.000 0.449 80 A N 3.531 126.110 122.820 -0.402 0.000 2.546 80 A HA 0.396 4.718 4.320 0.003 0.000 0.243 80 A C 1.179 178.318 177.584 -0.743 0.000 1.063 80 A CA 0.593 52.131 52.037 -0.832 0.000 0.757 80 A CB -0.298 17.841 19.000 -1.435 0.000 0.991 80 A HN 1.110 nan 8.150 nan 0.000 0.503 81 G N 2.012 110.499 108.800 -0.523 0.000 2.159 81 G HA2 -0.186 3.776 3.960 0.003 0.000 0.227 81 G HA3 -0.186 3.776 3.960 0.003 0.000 0.227 81 G C 0.397 175.317 174.900 0.033 0.000 0.986 81 G CA 0.277 45.311 45.100 -0.110 0.000 0.651 81 G HN 1.148 nan 8.290 nan 0.000 0.523 82 T N 1.845 116.412 114.554 0.021 0.000 2.888 82 T HA 0.521 4.873 4.350 0.003 0.000 0.301 82 T C 1.031 175.814 174.700 0.139 0.000 1.001 82 T CA 0.569 62.713 62.100 0.073 0.000 1.147 82 T CB 1.221 70.114 68.868 0.042 0.000 0.931 82 T HN 1.442 nan 8.240 nan 0.000 0.541 83 A N 3.531 126.441 122.820 0.149 0.000 2.540 83 A HA 0.360 4.682 4.320 0.003 0.000 0.239 83 A C 0.152 177.857 177.584 0.201 0.000 1.061 83 A CA -0.306 51.819 52.037 0.148 0.000 0.758 83 A CB 0.080 19.118 19.000 0.063 0.000 0.991 83 A HN 0.681 nan 8.150 nan 0.000 0.502 84 V N 5.285 125.309 119.914 0.183 0.000 2.357 84 V HA 0.369 4.490 4.120 0.003 0.000 0.284 84 V C -0.283 175.925 176.094 0.191 0.000 1.018 84 V CA -0.719 61.699 62.300 0.196 0.000 0.841 84 V CB 1.042 32.928 31.823 0.105 0.000 0.991 84 V HN 0.966 nan 8.190 nan 0.000 0.437 85 N N 2.509 121.373 118.700 0.274 0.000 2.405 85 N HA 0.527 5.268 4.740 0.003 0.000 0.285 85 N C -0.002 175.732 175.510 0.374 0.000 1.262 85 N CA -0.418 52.816 53.050 0.307 0.000 0.773 85 N CB 2.296 41.019 38.487 0.395 0.000 1.490 85 N HN 0.709 nan 8.380 nan 0.000 0.486 86 G N -0.310 108.689 108.800 0.332 0.000 2.403 86 G HA2 0.346 4.308 3.960 0.003 0.000 0.259 86 G HA3 0.346 4.308 3.960 0.003 0.000 0.259 86 G C -1.102 174.044 174.900 0.410 0.000 1.244 86 G CA -0.232 45.077 45.100 0.348 0.000 0.849 86 G HN 0.355 nan 8.290 nan 0.000 0.532 87 W N 2.492 123.940 121.300 0.247 0.000 3.296 87 W HA 0.294 4.956 4.660 0.003 0.000 0.314 87 W C -0.048 176.629 176.519 0.263 0.000 1.238 87 W CA -0.767 56.716 57.345 0.231 0.000 1.193 87 W CB 1.634 31.242 29.460 0.247 0.000 1.383 87 W HN 0.824 nan 8.180 nan 0.000 0.545 88 Q N 2.745 122.742 119.800 0.328 0.000 2.349 88 Q HA 0.470 4.812 4.340 0.003 0.000 0.287 88 Q C 0.061 176.320 176.000 0.431 0.000 1.044 88 Q CA 0.922 56.930 55.803 0.343 0.000 0.918 88 Q CB 1.132 29.978 28.738 0.180 0.000 1.242 88 Q HN 0.508 nan 8.270 nan 0.000 0.405 89 G N 1.124 110.138 108.800 0.357 0.000 2.578 89 G HA2 0.584 4.546 3.960 0.003 0.000 0.302 89 G HA3 0.584 4.546 3.960 0.003 0.000 0.302 89 G C -1.234 173.549 174.900 -0.195 0.000 1.243 89 G CA -0.165 44.921 45.100 -0.023 0.000 0.843 89 G HN 0.993 nan 8.290 nan 0.000 0.486 90 T N -3.400 110.804 114.554 -0.582 0.000 2.864 90 T HA 0.657 5.009 4.350 0.003 0.000 0.299 90 T C 1.233 175.615 174.700 -0.529 0.000 1.166 90 T CA 0.653 62.550 62.100 -0.339 0.000 1.007 90 T CB 1.472 70.282 68.868 -0.098 0.000 1.219 90 T HN 1.676 nan 8.240 nan 0.000 0.506 91 A N 0.262 122.920 122.820 -0.269 0.000 1.972 91 A HA 0.200 4.522 4.320 0.003 0.000 0.219 91 A C 0.831 177.978 177.584 -0.728 0.000 1.169 91 A CA 1.054 52.804 52.037 -0.477 0.000 0.635 91 A CB -0.815 17.740 19.000 -0.741 0.000 0.810 91 A HN 0.720 nan 8.150 nan 0.000 0.446 92 F N -0.383 119.553 119.950 -0.023 0.000 2.881 92 F HA 0.276 4.805 4.527 0.003 0.000 0.343 92 F C 0.915 176.669 175.800 -0.077 0.000 1.233 92 F CA -0.746 57.231 58.000 -0.038 0.000 1.262 92 F CB -0.438 38.551 39.000 -0.018 0.000 0.980 92 F HN -0.074 nan 8.300 nan 0.000 0.506 93 T N 0.455 114.983 114.554 -0.044 0.000 2.906 93 T HA 0.045 4.397 4.350 0.003 0.000 0.320 93 T C 1.512 176.177 174.700 -0.058 0.000 1.088 93 T CA 0.916 62.970 62.100 -0.076 0.000 1.120 93 T CB 0.691 69.459 68.868 -0.167 0.000 1.000 93 T HN 0.510 nan 8.240 nan 0.000 0.550 94 T N 1.027 115.543 114.554 -0.062 0.000 3.086 94 T HA 0.157 4.509 4.350 0.003 0.000 0.250 94 T C 0.720 175.365 174.700 -0.092 0.000 1.074 94 T CA -0.458 61.604 62.100 -0.064 0.000 0.988 94 T CB -0.172 68.668 68.868 -0.047 0.000 0.988 94 T HN 0.508 nan 8.240 nan 0.000 0.530 95 N N 3.748 122.369 118.700 -0.132 0.000 2.427 95 N HA 0.127 4.868 4.740 0.003 0.000 0.269 95 N C -1.365 174.035 175.510 -0.183 0.000 1.235 95 N CA -2.210 50.714 53.050 -0.210 0.000 0.934 95 N CB 1.378 39.720 38.487 -0.243 0.000 1.121 95 N HN 0.091 nan 8.380 nan 0.000 0.480 96 P HA -0.144 nan 4.420 nan 0.000 0.222 96 P C 0.500 177.734 177.300 -0.110 0.000 1.147 96 P CA 1.380 64.446 63.100 -0.057 0.000 0.790 96 P CB -0.029 31.670 31.700 -0.001 0.000 0.780 97 H N -0.191 118.736 119.070 -0.238 0.000 2.489 97 H HA -0.052 4.506 4.556 0.003 0.000 0.295 97 H C 1.421 176.580 175.328 -0.282 0.000 1.082 97 H CA 0.634 56.518 56.048 -0.273 0.000 1.295 97 H CB -0.109 29.504 29.762 -0.247 0.000 1.380 97 H HN 0.322 nan 8.280 nan 0.000 0.548 98 Q N 0.389 120.121 119.800 -0.112 0.000 2.194 98 Q HA 0.258 4.600 4.340 0.003 0.000 0.214 98 Q C -0.541 175.382 176.000 -0.127 0.000 0.838 98 Q CA -0.161 55.653 55.803 0.018 0.000 0.972 98 Q CB 1.076 29.867 28.738 0.089 0.000 1.131 98 Q HN 0.330 nan 8.270 nan 0.000 0.498 99 L N 0.543 121.514 121.223 -0.421 0.000 2.307 99 L HA 0.489 4.830 4.340 0.003 0.000 0.284 99 L C -1.240 175.326 176.870 -0.507 0.000 1.023 99 L CA -0.635 54.032 54.840 -0.287 0.000 0.810 99 L CB 0.995 42.942 42.059 -0.185 0.000 1.231 99 L HN 0.083 nan 8.230 nan 0.000 0.423 100 W N 1.442 122.831 121.300 0.149 0.000 2.715 100 W HA 0.391 5.053 4.660 0.003 0.000 0.331 100 W C -0.400 176.272 176.519 0.255 0.000 1.031 100 W CA -0.529 56.922 57.345 0.178 0.000 1.237 100 W CB 2.087 31.628 29.460 0.135 0.000 1.378 100 W HN 0.241 nan 8.180 nan 0.000 0.454 101 T N 4.900 119.742 114.554 0.480 0.000 2.728 101 T HA 0.503 4.855 4.350 0.003 0.000 0.296 101 T C -0.218 174.837 174.700 0.593 0.000 0.940 101 T CA -0.177 62.215 62.100 0.487 0.000 1.013 101 T CB 0.128 69.286 68.868 0.484 0.000 0.912 101 T HN 0.166 nan 8.240 nan 0.000 0.484 102 I N 4.293 125.167 120.570 0.507 0.000 2.411 102 I HA 0.451 4.622 4.170 0.003 0.000 0.284 102 I C 0.065 176.397 176.117 0.359 0.000 1.012 102 I CA -0.685 60.812 61.300 0.328 0.000 1.119 102 I CB 1.153 39.024 38.000 -0.216 0.000 1.261 102 I HN 0.356 nan 8.210 nan 0.000 0.448 103 K N 4.658 125.382 120.400 0.540 0.000 2.482 103 K HA 0.501 4.823 4.320 0.003 0.000 0.257 103 K C -0.924 175.855 176.600 0.300 0.000 0.969 103 K CA -1.280 55.202 56.287 0.324 0.000 0.842 103 K CB 2.190 34.590 32.500 -0.168 0.000 1.359 103 K HN 0.209 nan 8.250 nan 0.000 0.441 104 K N 1.662 122.005 120.400 -0.095 0.000 2.489 104 K HA 0.014 4.336 4.320 0.003 0.000 0.278 104 K C 0.512 177.097 176.600 -0.025 0.000 1.000 104 K CA 0.342 56.434 56.287 -0.325 0.000 1.012 104 K CB 0.634 32.939 32.500 -0.325 0.000 0.903 104 K HN 0.833 nan 8.250 nan 0.000 0.485 105 S N 0.632 116.310 115.700 -0.035 0.000 2.626 105 S HA 0.013 4.485 4.470 0.003 0.000 0.257 105 S C 1.410 176.007 174.600 -0.004 0.000 1.288 105 S CA 0.150 58.372 58.200 0.035 0.000 0.980 105 S CB 0.705 63.887 63.200 -0.031 0.000 0.975 105 S HN 0.544 nan 8.310 nan 0.000 0.577 106 S N -0.115 115.585 115.700 0.001 0.000 2.469 106 S HA -0.149 4.323 4.470 0.003 0.000 0.238 106 S C 1.075 175.659 174.600 -0.027 0.000 0.998 106 S CA 1.054 59.248 58.200 -0.011 0.000 0.957 106 S CB -1.001 62.193 63.200 -0.010 0.000 0.764 106 S HN 0.913 nan 8.310 nan 0.000 0.514 107 D N 0.644 121.020 120.400 -0.040 0.000 2.355 107 D HA 0.206 4.847 4.640 0.003 0.000 0.218 107 D C 1.545 177.831 176.300 -0.023 0.000 1.004 107 D CA 0.674 54.657 54.000 -0.027 0.000 0.880 107 D CB -0.930 39.857 40.800 -0.022 0.000 0.911 107 D HN 0.517 nan 8.370 nan 0.000 0.528 108 G N -0.413 108.356 108.800 -0.052 0.000 2.189 108 G HA2 -0.378 3.584 3.960 0.003 0.000 0.267 108 G HA3 -0.378 3.584 3.960 0.003 0.000 0.267 108 G C 1.113 175.967 174.900 -0.077 0.000 0.975 108 G CA 1.551 46.610 45.100 -0.069 0.000 0.644 108 G HN 0.710 nan 8.290 nan 0.000 0.537 109 T N -2.703 111.826 114.554 -0.042 0.000 3.182 109 T HA 0.470 4.822 4.350 0.003 0.000 0.244 109 T C 1.683 176.408 174.700 0.041 0.000 0.981 109 T CA 1.407 63.539 62.100 0.053 0.000 1.182 109 T CB -0.252 68.740 68.868 0.206 0.000 1.043 109 T HN 1.480 nan 8.240 nan 0.000 0.424 110 S N 0.427 116.112 115.700 -0.025 0.000 2.624 110 S HA 0.567 5.039 4.470 0.003 0.000 0.263 110 S C -0.940 173.578 174.600 -0.137 0.000 1.287 110 S CA -0.768 57.350 58.200 -0.137 0.000 0.990 110 S CB 0.015 62.880 63.200 -0.559 0.000 0.950 110 S HN 0.463 nan 8.310 nan 0.000 0.561 111 Y N -0.159 120.198 120.300 0.096 0.000 2.549 111 Y HA 0.533 5.085 4.550 0.003 0.000 0.339 111 Y C 0.531 176.585 175.900 0.257 0.000 1.053 111 Y CA -1.042 57.145 58.100 0.145 0.000 1.105 111 Y CB 1.780 40.234 38.460 -0.010 0.000 1.258 111 Y HN 0.561 nan 8.280 nan 0.000 0.478 112 K N 2.377 123.076 120.400 0.500 0.000 2.156 112 K HA 0.639 4.961 4.320 0.003 0.000 0.250 112 K C -1.334 175.589 176.600 0.539 0.000 0.955 112 K CA -0.707 55.852 56.287 0.454 0.000 0.855 112 K CB 1.941 34.510 32.500 0.115 0.000 1.101 112 K HN 0.512 nan 8.250 nan 0.000 0.434 113 I N 2.184 123.044 120.570 0.483 0.000 2.420 113 I HA 0.169 4.340 4.170 0.003 0.000 0.282 113 I C -0.475 175.852 176.117 0.350 0.000 1.019 113 I CA -0.547 60.964 61.300 0.353 0.000 1.130 113 I CB 1.615 39.644 38.000 0.048 0.000 1.262 113 I HN 0.462 nan 8.210 nan 0.000 0.454 114 Q N 6.392 126.357 119.800 0.275 0.000 2.293 114 Q HA 0.274 4.616 4.340 0.003 0.000 0.261 114 Q C -0.485 175.608 176.000 0.156 0.000 0.960 114 Q CA -0.681 55.036 55.803 -0.142 0.000 0.882 114 Q CB 1.719 30.177 28.738 -0.466 0.000 1.275 114 Q HN 0.619 nan 8.270 nan 0.000 0.445 115 N N 3.114 121.808 118.700 -0.010 0.000 2.483 115 N HA -0.104 4.638 4.740 0.003 0.000 0.264 115 N C 0.275 175.660 175.510 -0.210 0.000 1.197 115 N CA 0.311 53.133 53.050 -0.380 0.000 0.927 115 N CB 0.517 38.681 38.487 -0.539 0.000 1.065 115 N HN 0.734 nan 8.380 nan 0.000 0.461 116 Y N 4.032 124.144 120.300 -0.314 0.000 2.224 116 Y HA -0.029 4.523 4.550 0.003 0.000 0.289 116 Y C 1.964 177.773 175.900 -0.152 0.000 1.146 116 Y CA 2.176 60.177 58.100 -0.165 0.000 1.182 116 Y CB -0.316 38.055 38.460 -0.147 0.000 0.983 116 Y HN 0.673 nan 8.280 nan 0.000 0.524 117 G N -1.302 107.364 108.800 -0.222 0.000 2.404 117 G HA2 -0.193 3.769 3.960 0.003 0.000 0.213 117 G HA3 -0.193 3.769 3.960 0.003 0.000 0.213 117 G C 1.778 176.548 174.900 -0.217 0.000 1.189 117 G CA 0.907 45.869 45.100 -0.229 0.000 0.796 117 G HN 0.475 nan 8.290 nan 0.000 0.532 118 S N -0.427 115.151 115.700 -0.204 0.000 2.470 118 S HA 0.081 4.553 4.470 0.003 0.000 0.225 118 S C 1.371 175.870 174.600 -0.170 0.000 1.006 118 S CA 1.226 59.324 58.200 -0.170 0.000 0.934 118 S CB 0.103 63.209 63.200 -0.158 0.000 0.778 118 S HN 0.219 nan 8.310 nan 0.000 0.517 119 K N 1.420 121.692 120.400 -0.213 0.000 3.274 119 K HA -0.130 4.192 4.320 0.003 0.000 0.300 119 K C 0.351 176.731 176.600 -0.367 0.000 1.230 119 K CA 1.430 57.567 56.287 -0.250 0.000 0.884 119 K CB -3.172 29.244 32.500 -0.141 0.000 1.242 119 K HN 0.869 nan 8.250 nan 0.000 0.467 120 T N -2.320 112.064 114.554 -0.284 0.000 2.881 120 T HA 0.708 5.060 4.350 0.003 0.000 0.278 120 T C 0.337 174.852 174.700 -0.308 0.000 0.982 120 T CA -0.744 61.241 62.100 -0.192 0.000 0.989 120 T CB 1.027 69.891 68.868 -0.006 0.000 1.058 120 T HN 0.036 nan 8.240 nan 0.000 0.529 121 F N -0.146 119.875 119.950 0.117 0.000 2.492 121 F HA 0.515 5.043 4.527 0.003 0.000 0.327 121 F C 0.207 176.143 175.800 0.226 0.000 1.079 121 F CA -1.302 56.776 58.000 0.130 0.000 0.967 121 F CB 1.661 40.676 39.000 0.025 0.000 1.169 121 F HN 0.328 nan 8.300 nan 0.000 0.472 122 V N 2.359 122.498 119.914 0.376 0.000 2.493 122 V HA 0.019 4.141 4.120 0.003 0.000 0.292 122 V C -0.256 176.116 176.094 0.462 0.000 1.016 122 V CA 0.421 62.861 62.300 0.233 0.000 1.097 122 V CB 0.227 31.931 31.823 -0.198 0.000 0.947 122 V HN 0.609 nan 8.190 nan 0.000 0.479 123 D N 4.733 125.370 120.400 0.394 0.000 2.696 123 D HA 0.207 4.849 4.640 0.003 0.000 0.251 123 D C -0.808 175.658 176.300 0.278 0.000 1.188 123 D CA -0.696 53.504 54.000 0.333 0.000 0.876 123 D CB 2.028 42.965 40.800 0.227 0.000 1.334 123 D HN 0.383 nan 8.370 nan 0.000 0.540 124 L N 5.563 126.941 121.223 0.260 0.000 2.433 124 L HA 0.180 4.522 4.340 0.003 0.000 0.284 124 L C -0.588 176.184 176.870 -0.164 0.000 1.120 124 L CA -0.182 54.719 54.840 0.101 0.000 0.879 124 L CB 0.400 42.475 42.059 0.027 0.000 1.232 124 L HN 0.175 nan 8.230 nan 0.000 0.454 125 V N 7.000 126.847 119.914 -0.113 0.000 2.493 125 V HA 0.013 4.135 4.120 0.003 0.000 0.292 125 V C 1.039 176.922 176.094 -0.352 0.000 1.016 125 V CA 0.117 62.275 62.300 -0.236 0.000 1.097 125 V CB -0.228 31.578 31.823 -0.028 0.000 0.947 125 V HN 1.007 nan 8.190 nan 0.000 0.479 126 N N 3.387 121.755 118.700 -0.553 0.000 2.753 126 N HA -0.207 4.535 4.740 0.003 0.000 0.251 126 N C 1.122 176.178 175.510 -0.758 0.000 1.097 126 N CA 1.474 54.209 53.050 -0.526 0.000 0.786 126 N CB -1.243 37.117 38.487 -0.212 0.000 1.137 126 N HN 1.514 nan 8.380 nan 0.000 0.566 127 G N 0.515 108.624 108.800 -1.150 0.000 2.283 127 G HA2 -0.333 3.629 3.960 0.003 0.000 0.280 127 G HA3 -0.333 3.629 3.960 0.003 0.000 0.280 127 G C -0.288 174.446 174.900 -0.277 0.000 1.029 127 G CA 0.586 45.307 45.100 -0.632 0.000 0.840 127 G HN 0.665 nan 8.290 nan 0.000 0.505 128 D N 0.357 120.619 120.400 -0.231 0.000 2.371 128 D HA 0.389 5.030 4.640 0.003 0.000 0.256 128 D C 1.675 177.922 176.300 -0.088 0.000 1.193 128 D CA 0.393 54.316 54.000 -0.129 0.000 0.881 128 D CB 0.690 41.430 40.800 -0.100 0.000 1.143 128 D HN 0.320 nan 8.370 nan 0.000 0.473 129 S N 1.499 117.153 115.700 -0.076 0.000 2.575 129 S HA 0.071 4.543 4.470 0.003 0.000 0.215 129 S C 0.689 175.238 174.600 -0.085 0.000 0.966 129 S CA -0.542 57.623 58.200 -0.058 0.000 0.911 129 S CB -0.024 63.144 63.200 -0.053 0.000 0.780 129 S HN 0.250 nan 8.310 nan 0.000 0.514 130 S N 3.065 118.702 115.700 -0.104 0.000 2.568 130 S HA 0.134 4.606 4.470 0.003 0.000 0.282 130 S C -0.220 174.228 174.600 -0.255 0.000 1.338 130 S CA -0.269 57.834 58.200 -0.162 0.000 1.045 130 S CB 0.154 63.276 63.200 -0.129 0.000 0.873 130 S HN 0.410 nan 8.310 nan 0.000 0.516 131 D N 1.394 121.504 120.400 -0.483 0.000 2.401 131 D HA 0.370 5.011 4.640 0.003 0.000 0.254 131 D C 1.210 177.082 176.300 -0.715 0.000 1.192 131 D CA 1.130 54.516 54.000 -1.023 0.000 0.885 131 D CB 0.481 40.210 40.800 -1.784 0.000 1.147 131 D HN 0.849 nan 8.370 nan 0.000 0.478 132 G N 1.500 110.147 108.800 -0.256 0.000 2.141 132 G HA2 -0.157 3.805 3.960 0.003 0.000 0.242 132 G HA3 -0.157 3.805 3.960 0.003 0.000 0.242 132 G C 0.499 175.466 174.900 0.112 0.000 0.982 132 G CA 0.030 45.240 45.100 0.182 0.000 0.662 132 G HN 0.833 nan 8.290 nan 0.000 0.527 133 A N 0.163 123.016 122.820 0.054 0.000 2.511 133 A HA 0.520 4.842 4.320 0.003 0.000 0.242 133 A C 0.854 178.498 177.584 0.100 0.000 1.069 133 A CA 0.916 52.983 52.037 0.050 0.000 0.763 133 A CB 0.287 19.294 19.000 0.012 0.000 1.001 133 A HN 0.801 nan 8.150 nan 0.000 0.498 134 K N 2.170 122.622 120.400 0.087 0.000 2.451 134 K HA 0.259 4.581 4.320 0.003 0.000 0.280 134 K C -0.856 175.819 176.600 0.125 0.000 1.020 134 K CA 0.349 56.703 56.287 0.112 0.000 1.008 134 K CB 0.069 32.637 32.500 0.113 0.000 0.917 134 K HN 0.593 nan 8.250 nan 0.000 0.478 135 I N 3.344 123.996 120.570 0.138 0.000 2.404 135 I HA 0.432 4.604 4.170 0.003 0.000 0.293 135 I C -0.332 175.883 176.117 0.163 0.000 0.992 135 I CA -0.608 60.780 61.300 0.147 0.000 1.149 135 I CB 1.924 39.974 38.000 0.083 0.000 1.315 135 I HN 0.738 nan 8.210 nan 0.000 0.446 136 A N 3.964 126.920 122.820 0.227 0.000 2.556 136 A HA 0.814 5.136 4.320 0.003 0.000 0.294 136 A C -0.302 177.475 177.584 0.322 0.000 1.091 136 A CA -0.644 51.558 52.037 0.276 0.000 0.704 136 A CB 1.375 20.596 19.000 0.368 0.000 1.300 136 A HN 0.758 nan 8.150 nan 0.000 0.406 137 G N 0.038 109.005 108.800 0.279 0.000 2.406 137 G HA2 0.460 4.421 3.960 0.003 0.000 0.251 137 G HA3 0.460 4.421 3.960 0.003 0.000 0.251 137 G C -0.604 174.492 174.900 0.327 0.000 1.271 137 G CA -0.017 45.252 45.100 0.282 0.000 0.859 137 G HN 0.610 nan 8.290 nan 0.000 0.540 138 W N 1.321 122.708 121.300 0.146 0.000 3.296 138 W HA 0.325 4.987 4.660 0.003 0.000 0.314 138 W C -0.134 176.482 176.519 0.161 0.000 1.238 138 W CA -0.585 56.842 57.345 0.136 0.000 1.193 138 W CB 1.696 31.243 29.460 0.145 0.000 1.383 138 W HN 0.597 nan 8.180 nan 0.000 0.545 139 T N 2.751 117.472 114.554 0.278 0.000 2.946 139 T HA 0.418 4.770 4.350 0.003 0.000 0.312 139 T C 0.392 175.339 174.700 0.412 0.000 1.066 139 T CA 1.073 63.344 62.100 0.284 0.000 1.138 139 T CB 0.717 69.683 68.868 0.164 0.000 1.014 139 T HN 0.658 nan 8.240 nan 0.000 0.544 140 G N 0.979 109.980 108.800 0.335 0.000 2.342 140 G HA2 0.579 4.541 3.960 0.003 0.000 0.297 140 G HA3 0.579 4.541 3.960 0.003 0.000 0.297 140 G C -0.797 174.129 174.900 0.042 0.000 1.313 140 G CA -0.317 44.856 45.100 0.121 0.000 0.830 140 G HN 0.947 nan 8.290 nan 0.000 0.506 141 T N -3.090 111.302 114.554 -0.270 0.000 2.916 141 T HA 0.472 4.824 4.350 0.003 0.000 0.292 141 T C 0.319 174.758 174.700 -0.434 0.000 1.064 141 T CA -0.532 61.464 62.100 -0.173 0.000 1.011 141 T CB 2.005 70.860 68.868 -0.022 0.000 1.152 141 T HN 0.559 nan 8.240 nan 0.000 0.510 142 W N 0.720 121.988 121.300 -0.052 0.000 2.402 142 W HA 0.006 4.668 4.660 0.004 0.000 0.286 142 W C 2.042 178.505 176.519 -0.092 0.000 1.221 142 W CA 1.196 58.515 57.345 -0.043 0.000 1.257 142 W CB 0.180 29.708 29.460 0.113 0.000 1.120 142 W HN 0.877 nan 8.180 nan 0.000 0.551 143 D N 0.250 120.729 120.400 0.133 0.000 2.367 143 D HA -0.057 4.585 4.640 0.003 0.000 0.207 143 D C 0.486 176.776 176.300 -0.017 0.000 1.034 143 D CA 0.163 54.202 54.000 0.065 0.000 0.861 143 D CB -0.736 40.105 40.800 0.069 0.000 0.943 143 D HN 0.320 nan 8.370 nan 0.000 0.515 144 E N 0.472 120.628 120.200 -0.073 0.000 2.392 144 E HA 0.309 4.661 4.350 0.003 0.000 0.259 144 E C 1.023 177.549 176.600 -0.123 0.000 1.108 144 E CA -0.298 56.043 56.400 -0.099 0.000 0.916 144 E CB 0.778 30.403 29.700 -0.124 0.000 0.989 144 E HN -0.002 nan 8.360 nan 0.000 0.432 145 G N 1.655 110.385 108.800 -0.117 0.000 2.712 145 G HA2 -0.201 3.761 3.960 0.003 0.000 0.212 145 G HA3 -0.201 3.761 3.960 0.003 0.000 0.212 145 G C 0.685 175.480 174.900 -0.175 0.000 1.142 145 G CA -0.190 44.834 45.100 -0.126 0.000 0.789 145 G HN 0.614 nan 8.290 nan 0.000 0.535 146 N N 1.839 120.411 118.700 -0.213 0.000 2.276 146 N HA -0.012 4.730 4.740 0.003 0.000 0.279 146 N C -0.906 174.425 175.510 -0.298 0.000 1.379 146 N CA -1.272 51.602 53.050 -0.294 0.000 0.886 146 N CB 1.311 39.610 38.487 -0.313 0.000 1.199 146 N HN 0.077 nan 8.380 nan 0.000 0.493 147 P HA -0.108 nan 4.420 nan 0.000 0.226 147 P C 0.467 177.616 177.300 -0.251 0.000 1.153 147 P CA 1.227 64.174 63.100 -0.254 0.000 0.777 147 P CB -0.034 31.562 31.700 -0.173 0.000 0.794 148 H N 0.018 118.898 119.070 -0.318 0.000 2.489 148 H HA -0.035 4.523 4.556 0.003 0.000 0.295 148 H C 1.294 176.414 175.328 -0.347 0.000 1.082 148 H CA 0.640 56.489 56.048 -0.332 0.000 1.295 148 H CB -0.054 29.533 29.762 -0.293 0.000 1.380 148 H HN 0.319 nan 8.280 nan 0.000 0.548 149 Q N 0.284 119.959 119.800 -0.208 0.000 2.159 149 Q HA 0.172 4.514 4.340 0.003 0.000 0.217 149 Q C -0.364 175.503 176.000 -0.222 0.000 0.818 149 Q CA -0.059 55.690 55.803 -0.091 0.000 1.008 149 Q CB 1.019 29.713 28.738 -0.072 0.000 1.148 149 Q HN 0.274 nan 8.270 nan 0.000 0.491 150 K N 0.306 120.377 120.400 -0.548 0.000 2.182 150 K HA 0.435 4.757 4.320 0.003 0.000 0.262 150 K C -1.431 174.691 176.600 -0.797 0.000 0.957 150 K CA -0.330 55.682 56.287 -0.458 0.000 0.842 150 K CB 1.279 33.557 32.500 -0.369 0.000 1.099 150 K HN -0.048 nan 8.250 nan 0.000 0.438 151 W N 2.146 123.391 121.300 -0.091 0.000 2.968 151 W HA 0.274 4.935 4.660 0.003 0.000 0.337 151 W C -1.019 175.523 176.519 0.038 0.000 1.060 151 W CA -0.692 56.621 57.345 -0.053 0.000 1.240 151 W CB 0.848 30.326 29.460 0.030 0.000 1.370 151 W HN 0.420 nan 8.180 nan 0.000 0.459 152 Y N 2.553 123.050 120.300 0.329 0.000 2.402 152 Y HA 0.254 4.805 4.550 0.003 0.000 0.333 152 Y C 0.131 176.191 175.900 0.267 0.000 1.076 152 Y CA -0.392 57.900 58.100 0.319 0.000 1.299 152 Y CB 0.195 38.766 38.460 0.185 0.000 1.197 152 Y HN 0.187 nan 8.280 nan 0.000 0.517 153 F N 3.074 123.202 119.950 0.297 0.000 2.406 153 F HA 0.249 4.778 4.527 0.003 0.000 0.358 153 F C 0.091 176.061 175.800 0.285 0.000 1.161 153 F CA -0.882 57.158 58.000 0.066 0.000 1.185 153 F CB -0.132 38.559 39.000 -0.515 0.000 1.421 153 F HN 0.425 nan 8.300 nan 0.000 0.576 154 N N 3.077 121.984 118.700 0.345 0.000 2.406 154 N HA 0.184 4.926 4.740 0.003 0.000 0.251 154 N C -0.082 175.604 175.510 0.293 0.000 1.069 154 N CA -0.640 52.581 53.050 0.285 0.000 0.947 154 N CB 0.738 39.326 38.487 0.168 0.000 1.111 154 N HN 0.434 nan 8.380 nan 0.000 0.497 155 R N 2.964 123.622 120.500 0.264 0.000 2.370 155 R HA 0.083 4.425 4.340 0.003 0.000 0.309 155 R C 0.382 176.694 176.300 0.020 0.000 1.059 155 R CA 0.101 56.217 56.100 0.026 0.000 0.981 155 R CB 0.402 30.775 30.300 0.121 0.000 0.972 155 R HN 0.568 nan 8.270 nan 0.000 0.437 156 M N 2.008 121.546 119.600 -0.104 0.000 2.313 156 M HA 0.093 4.575 4.480 0.003 0.000 0.273 156 M C 0.060 176.324 176.300 -0.060 0.000 1.049 156 M CA 0.221 55.515 55.300 -0.011 0.000 1.004 156 M CB 0.090 32.627 32.600 -0.105 0.000 1.461 156 M HN 0.526 nan 8.290 nan 0.000 0.514 157 S N 0.771 116.391 115.700 -0.133 0.000 2.648 157 S HA 0.829 5.301 4.470 0.003 0.000 0.305 157 S C -0.147 174.361 174.600 -0.154 0.000 1.094 157 S CA -0.784 57.325 58.200 -0.152 0.000 0.983 157 S CB 2.608 65.722 63.200 -0.144 0.000 1.101 157 S HN 0.124 nan 8.310 nan 0.000 0.514 158 V N -0.479 119.366 119.914 -0.116 0.000 2.715 158 V HA 0.865 4.987 4.120 0.003 0.000 0.310 158 V C 0.254 176.437 176.094 0.148 0.000 1.054 158 V CA -0.669 61.608 62.300 -0.039 0.000 0.928 158 V CB 1.062 32.775 31.823 -0.182 0.000 1.007 158 V HN 1.208 nan 8.190 nan 0.000 0.437 159 S N 2.123 117.912 115.700 0.148 0.000 2.600 159 S HA 0.206 4.678 4.470 0.003 0.000 0.265 159 S C 1.464 176.256 174.600 0.319 0.000 1.325 159 S CA 0.165 58.491 58.200 0.211 0.000 1.002 159 S CB 1.085 64.381 63.200 0.160 0.000 0.921 159 S HN 1.805 nan 8.310 nan 0.000 0.554 160 S N 1.487 117.425 115.700 0.397 0.000 2.383 160 S HA -0.138 4.334 4.470 0.003 0.000 0.229 160 S C 2.011 176.812 174.600 0.336 0.000 1.030 160 S CA 0.850 59.349 58.200 0.497 0.000 1.002 160 S CB -1.330 62.142 63.200 0.452 0.000 0.829 160 S HN 1.136 nan 8.310 nan 0.000 0.467 161 A N 2.000 124.958 122.820 0.230 0.000 1.902 161 A HA -0.102 4.220 4.320 0.003 0.000 0.217 161 A C 2.173 179.838 177.584 0.134 0.000 1.181 161 A CA 1.531 53.671 52.037 0.171 0.000 0.623 161 A CB -0.737 18.343 19.000 0.133 0.000 0.818 161 A HN 0.660 nan 8.150 nan 0.000 0.443 162 E N -0.230 120.039 120.200 0.115 0.000 2.077 162 E HA -0.110 4.242 4.350 0.003 0.000 0.193 162 E C 2.315 178.914 176.600 -0.001 0.000 0.989 162 E CA 0.948 57.382 56.400 0.055 0.000 0.800 162 E CB -0.297 29.430 29.700 0.046 0.000 0.746 162 E HN 0.627 nan 8.360 nan 0.000 0.452 163 A N 1.187 124.009 122.820 0.003 0.000 1.877 163 A HA -0.294 4.028 4.320 0.003 0.000 0.216 163 A C 2.135 179.700 177.584 -0.032 0.000 1.186 163 A CA 1.741 53.706 52.037 -0.119 0.000 0.620 163 A CB -0.586 18.379 19.000 -0.059 0.000 0.822 163 A HN 0.216 nan 8.150 nan 0.000 0.443 164 Q N -0.635 119.255 119.800 0.151 0.000 2.096 164 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 164 Q C 2.190 178.229 176.000 0.066 0.000 0.982 164 Q CA 1.901 57.817 55.803 0.189 0.000 0.850 164 Q CB -0.367 28.521 28.738 0.249 0.000 0.901 164 Q HN 0.636 nan 8.270 nan 0.000 0.422 165 A N 0.388 123.234 122.820 0.042 0.000 1.933 165 A HA -0.109 4.213 4.320 0.003 0.000 0.218 165 A C 2.249 179.808 177.584 -0.041 0.000 1.175 165 A CA 1.586 53.627 52.037 0.006 0.000 0.628 165 A CB -0.967 18.044 19.000 0.018 0.000 0.814 165 A HN 0.549 nan 8.150 nan 0.000 0.444 166 A N 0.015 122.793 122.820 -0.070 0.000 1.902 166 A HA -0.105 4.217 4.320 0.003 0.000 0.217 166 A C 2.115 179.615 177.584 -0.139 0.000 1.181 166 A CA 1.601 53.571 52.037 -0.111 0.000 0.623 166 A CB -0.609 18.298 19.000 -0.156 0.000 0.818 166 A HN 0.504 nan 8.150 nan 0.000 0.443 167 I N -0.286 120.191 120.570 -0.155 0.000 2.202 167 I HA -0.255 3.917 4.170 0.003 0.000 0.242 167 I C 2.948 178.937 176.117 -0.213 0.000 1.091 167 I CA 1.076 62.237 61.300 -0.231 0.000 1.368 167 I CB -0.340 37.510 38.000 -0.250 0.000 1.058 167 I HN 0.336 nan 8.210 nan 0.000 0.410 168 A N 1.521 124.256 122.820 -0.142 0.000 1.972 168 A HA -0.214 4.107 4.320 0.003 0.000 0.219 168 A C 2.293 179.817 177.584 -0.100 0.000 1.169 168 A CA 1.804 53.771 52.037 -0.117 0.000 0.635 168 A CB -0.691 18.283 19.000 -0.043 0.000 0.810 168 A HN 0.579 nan 8.150 nan 0.000 0.446 169 R N -0.314 120.132 120.500 -0.090 0.000 2.310 169 R HA 0.094 4.436 4.340 0.003 0.000 0.202 169 R C 0.430 176.674 176.300 -0.094 0.000 0.933 169 R CA 0.069 56.121 56.100 -0.079 0.000 1.054 169 R CB -0.417 29.846 30.300 -0.062 0.000 0.985 169 R HN 0.419 nan 8.270 nan 0.000 0.489 170 N N 2.235 120.868 118.700 -0.111 0.000 2.518 170 N HA 0.048 4.790 4.740 0.003 0.000 0.266 170 N C -1.682 173.757 175.510 -0.119 0.000 1.196 170 N CA -1.383 51.610 53.050 -0.095 0.000 0.947 170 N CB 1.409 39.856 38.487 -0.067 0.000 1.098 170 N HN 0.021 nan 8.380 nan 0.000 0.450 171 P HA 0.056 nan 4.420 nan 0.000 0.245 171 P C -0.588 176.445 177.300 -0.445 0.000 1.212 171 P CA 0.869 63.756 63.100 -0.354 0.000 0.774 171 P CB -0.037 31.382 31.700 -0.469 0.000 0.999 172 H N -0.166 118.958 119.070 0.089 0.000 2.507 172 H HA 0.278 4.836 4.556 0.004 0.000 0.281 172 H C 0.049 175.433 175.328 0.093 0.000 1.160 172 H CA -0.500 55.607 56.048 0.099 0.000 0.981 172 H CB -0.015 29.821 29.762 0.124 0.000 1.665 172 H HN -0.017 nan 8.280 nan 0.000 0.554 173 I N 1.184 121.811 120.570 0.095 0.000 2.378 173 I HA 0.092 4.264 4.170 0.003 0.000 0.291 173 I C 0.585 176.789 176.117 0.145 0.000 0.992 173 I CA -0.581 60.751 61.300 0.055 0.000 1.154 173 I CB 0.812 38.720 38.000 -0.153 0.000 1.315 173 I HN 0.493 nan 8.210 nan 0.000 0.448 174 H N 4.551 123.727 119.070 0.177 0.000 2.707 174 H HA 0.080 4.639 4.556 0.004 0.000 0.359 174 H C 1.236 176.675 175.328 0.185 0.000 1.113 174 H CA 0.819 56.986 56.048 0.199 0.000 1.422 174 H CB 1.664 31.596 29.762 0.283 0.000 1.443 174 H HN 0.834 nan 8.280 nan 0.000 0.591 175 G N 1.962 110.587 108.800 -0.292 0.000 2.475 175 G HA2 -0.301 3.661 3.960 0.003 0.000 0.220 175 G HA3 -0.301 3.661 3.960 0.003 0.000 0.220 175 G C 1.397 176.367 174.900 0.115 0.000 1.125 175 G CA 1.318 46.356 45.100 -0.104 0.000 0.755 175 G HN 0.717 nan 8.290 nan 0.000 0.565 176 T N -3.193 111.567 114.554 0.344 0.000 3.107 176 T HA 0.194 4.546 4.350 0.003 0.000 0.249 176 T C 0.808 175.714 174.700 0.343 0.000 1.096 176 T CA -0.694 61.613 62.100 0.345 0.000 1.012 176 T CB -0.312 68.776 68.868 0.367 0.000 0.977 176 T HN 0.240 nan 8.240 nan 0.000 0.527 177 Y N 3.486 123.944 120.300 0.263 0.000 2.895 177 Y HA 0.208 4.759 4.550 0.003 0.000 0.334 177 Y C 0.070 176.055 175.900 0.142 0.000 1.261 177 Y CA -0.201 58.028 58.100 0.216 0.000 1.560 177 Y CB 0.349 38.909 38.460 0.167 0.000 1.253 177 Y HN 0.045 nan 8.280 nan 0.000 0.582 178 R N 4.776 124.922 120.500 -0.589 0.000 2.561 178 R HA 0.504 4.846 4.340 0.003 0.000 0.297 178 R C -0.454 175.201 176.300 -1.074 0.000 0.969 178 R CA -0.586 55.133 56.100 -0.635 0.000 0.879 178 R CB 1.692 31.849 30.300 -0.239 0.000 1.178 178 R HN 0.934 nan 8.270 nan 0.000 0.445 179 G N 1.604 109.880 108.800 -0.873 0.000 2.416 179 G HA2 0.589 4.551 3.960 0.003 0.000 0.329 179 G HA3 0.589 4.551 3.960 0.003 0.000 0.329 179 G C -1.380 173.160 174.900 -0.600 0.000 1.173 179 G CA -0.309 44.549 45.100 -0.403 0.000 0.929 179 G HN 0.393 nan 8.290 nan 0.000 0.475 180 Y N 1.360 121.657 120.300 -0.005 0.000 2.363 180 Y HA 0.405 4.957 4.550 0.004 0.000 0.325 180 Y C 0.371 176.140 175.900 -0.218 0.000 0.984 180 Y CA -0.681 57.386 58.100 -0.056 0.000 1.248 180 Y CB 1.666 40.129 38.460 0.004 0.000 1.116 180 Y HN 0.294 nan 8.280 nan 0.000 0.470 181 I N 4.545 125.031 120.570 -0.140 0.000 2.365 181 I HA 0.165 4.337 4.170 0.003 0.000 0.291 181 I C 0.506 176.607 176.117 -0.027 0.000 1.004 181 I CA 0.053 61.203 61.300 -0.250 0.000 1.311 181 I CB 1.376 39.320 38.000 -0.092 0.000 1.401 181 I HN 0.717 nan 8.210 nan 0.000 0.491 182 L N 3.935 125.180 121.223 0.037 0.000 2.537 182 L HA 0.308 4.650 4.340 0.003 0.000 0.224 182 L C 0.223 177.149 176.870 0.093 0.000 1.065 182 L CA 0.367 55.259 54.840 0.087 0.000 0.860 182 L CB 0.028 42.157 42.059 0.116 0.000 1.086 182 L HN 0.610 nan 8.230 nan 0.000 0.482 183 D N -1.578 118.910 120.400 0.146 0.000 2.837 183 D HA 0.380 5.022 4.640 0.003 0.000 0.294 183 D C 0.336 176.599 176.300 -0.062 0.000 1.158 183 D CA 0.069 54.042 54.000 -0.045 0.000 1.073 183 D CB 1.773 42.419 40.800 -0.256 0.000 1.419 183 D HN -0.107 nan 8.370 nan 0.000 0.584 184 G N -0.910 107.770 108.800 -0.200 0.000 2.739 184 G HA2 0.152 4.114 3.960 0.003 0.000 0.200 184 G HA3 0.152 4.114 3.960 0.003 0.000 0.200 184 G C 0.135 175.005 174.900 -0.050 0.000 1.069 184 G CA 0.239 45.316 45.100 -0.038 0.000 0.768 184 G HN 0.265 nan 8.290 nan 0.000 0.565 185 E N -0.474 119.575 120.200 -0.252 0.000 2.304 185 E HA 0.604 4.956 4.350 0.003 0.000 0.277 185 E C -2.099 174.385 176.600 -0.193 0.000 0.898 185 E CA -0.782 55.568 56.400 -0.084 0.000 0.764 185 E CB 1.587 31.307 29.700 0.033 0.000 1.216 185 E HN 0.144 nan 8.360 nan 0.000 0.419 186 Y N 2.863 123.261 120.300 0.163 0.000 2.373 186 Y HA 0.389 4.941 4.550 0.003 0.000 0.336 186 Y C -0.557 175.407 175.900 0.106 0.000 0.979 186 Y CA -1.195 57.030 58.100 0.209 0.000 1.080 186 Y CB 1.551 40.211 38.460 0.333 0.000 1.190 186 Y HN 0.475 nan 8.280 nan 0.000 0.446 187 L N 4.384 125.780 121.223 0.288 0.000 2.513 187 L HA 0.257 4.599 4.340 0.003 0.000 0.272 187 L C -0.629 176.335 176.870 0.157 0.000 1.187 187 L CA 0.161 55.069 54.840 0.112 0.000 0.895 187 L CB 0.223 42.319 42.059 0.062 0.000 1.147 187 L HN 0.456 nan 8.230 nan 0.000 0.483 188 V N 7.092 127.011 119.914 0.007 0.000 2.461 188 V HA 0.237 4.359 4.120 0.003 0.000 0.275 188 V C 0.454 176.578 176.094 0.050 0.000 1.047 188 V CA -0.581 61.707 62.300 -0.020 0.000 0.955 188 V CB 1.009 32.685 31.823 -0.245 0.000 0.988 188 V HN 0.577 nan 8.190 nan 0.000 0.471 189 L N 7.353 128.640 121.223 0.106 0.000 2.326 189 L HA 0.396 4.738 4.340 0.003 0.000 0.278 189 L C -2.107 174.787 176.870 0.039 0.000 1.092 189 L CA -1.710 53.190 54.840 0.099 0.000 0.810 189 L CB 1.005 43.164 42.059 0.167 0.000 1.153 189 L HN 0.422 nan 8.230 nan 0.000 0.439 190 P HA 0.097 nan 4.420 nan 0.000 0.269 190 P C 0.008 177.303 177.300 -0.008 0.000 1.209 190 P CA -0.256 62.836 63.100 -0.014 0.000 0.776 190 P CB 0.507 32.205 31.700 -0.004 0.000 0.876 191 N N 1.644 120.280 118.700 -0.106 0.000 2.132 191 N HA -0.215 4.527 4.740 0.003 0.000 0.191 191 N C 1.733 177.282 175.510 0.065 0.000 1.015 191 N CA 1.831 54.797 53.050 -0.139 0.000 0.864 191 N CB -0.957 37.194 38.487 -0.561 0.000 1.006 191 N HN 0.479 nan 8.380 nan 0.000 0.430 192 A N 0.005 122.848 122.820 0.038 0.000 1.917 192 A HA -0.178 4.143 4.320 0.003 0.000 0.219 192 A C 2.357 180.010 177.584 0.116 0.000 1.182 192 A CA 2.260 54.351 52.037 0.090 0.000 0.633 192 A CB -1.064 17.977 19.000 0.067 0.000 0.819 192 A HN 0.357 nan 8.150 nan 0.000 0.448 193 T N -1.475 113.129 114.554 0.083 0.000 2.851 193 T HA -0.019 4.333 4.350 0.003 0.000 0.262 193 T C 1.611 176.272 174.700 -0.065 0.000 1.043 193 T CA 1.160 63.267 62.100 0.011 0.000 1.140 193 T CB -0.371 68.484 68.868 -0.022 0.000 0.872 193 T HN 0.396 nan 8.240 nan 0.000 0.446 194 F N 2.135 122.003 119.950 -0.136 0.000 2.091 194 F HA -0.216 4.313 4.527 0.003 0.000 0.299 194 F C 2.577 178.341 175.800 -0.060 0.000 1.103 194 F CA 1.517 59.418 58.000 -0.164 0.000 1.228 194 F CB -0.673 38.266 39.000 -0.102 0.000 0.984 194 F HN 0.077 nan 8.300 nan 0.000 0.477 195 T N -0.609 114.152 114.554 0.345 0.000 2.720 195 T HA -0.293 4.058 4.350 0.003 0.000 0.268 195 T C 1.744 176.631 174.700 0.312 0.000 1.037 195 T CA 1.639 63.983 62.100 0.407 0.000 1.144 195 T CB -0.374 68.756 68.868 0.437 0.000 0.864 195 T HN 0.220 nan 8.240 nan 0.000 0.444 196 Q N 0.821 120.718 119.800 0.163 0.000 2.061 196 Q HA -0.044 4.298 4.340 0.003 0.000 0.204 196 Q C 2.077 178.094 176.000 0.028 0.000 0.984 196 Q CA 1.565 57.429 55.803 0.102 0.000 0.846 196 Q CB -0.641 28.142 28.738 0.075 0.000 0.902 196 Q HN 0.605 nan 8.270 nan 0.000 0.421 197 I N -0.997 119.499 120.570 -0.124 0.000 2.163 197 I HA -0.267 3.905 4.170 0.003 0.000 0.243 197 I C 1.988 178.084 176.117 -0.035 0.000 1.085 197 I CA 1.493 62.677 61.300 -0.193 0.000 1.347 197 I CB -0.524 37.192 38.000 -0.474 0.000 1.044 197 I HN 0.392 nan 8.210 nan 0.000 0.408 198 W N 2.449 123.661 121.300 -0.147 0.000 2.335 198 W HA -0.228 4.434 4.660 0.003 0.000 0.311 198 W C 2.478 179.043 176.519 0.076 0.000 1.213 198 W CA 1.518 58.873 57.345 0.018 0.000 1.274 198 W CB -0.095 29.490 29.460 0.209 0.000 1.148 198 W HN -0.150 nan 8.180 nan 0.000 0.498 199 K N -0.087 120.373 120.400 0.100 0.000 2.152 199 K HA -0.155 4.166 4.320 0.003 0.000 0.206 199 K C 1.137 177.636 176.600 -0.168 0.000 1.048 199 K CA 1.705 57.929 56.287 -0.106 0.000 0.933 199 K CB -0.678 31.887 32.500 0.108 0.000 0.721 199 K HN 0.267 nan 8.250 nan 0.000 0.447 200 D N -0.265 120.084 120.400 -0.086 0.000 2.339 200 D HA -0.008 4.633 4.640 0.003 0.000 0.217 200 D C 1.407 177.656 176.300 -0.085 0.000 1.050 200 D CA 0.305 54.266 54.000 -0.064 0.000 0.856 200 D CB 0.359 41.160 40.800 0.002 0.000 0.922 200 D HN 0.145 nan 8.370 nan 0.000 0.518 201 S N -0.829 114.785 115.700 -0.143 0.000 2.528 201 S HA 0.203 4.675 4.470 0.003 0.000 0.219 201 S C 1.838 176.362 174.600 -0.127 0.000 0.985 201 S CA 0.727 58.862 58.200 -0.109 0.000 0.914 201 S CB 0.363 63.507 63.200 -0.094 0.000 0.776 201 S HN 0.238 nan 8.310 nan 0.000 0.526 202 G N 1.219 109.909 108.800 -0.183 0.000 2.199 202 G HA2 -0.265 3.697 3.960 0.003 0.000 0.254 202 G HA3 -0.265 3.697 3.960 0.003 0.000 0.254 202 G C 0.668 175.457 174.900 -0.185 0.000 0.982 202 G CA 0.403 45.402 45.100 -0.167 0.000 0.632 202 G HN 0.496 nan 8.290 nan 0.000 0.529 203 L N 0.656 121.748 121.223 -0.219 0.000 2.093 203 L HA 0.008 4.349 4.340 0.003 0.000 0.208 203 L C 0.292 177.126 176.870 -0.059 0.000 1.085 203 L CA 1.738 56.532 54.840 -0.077 0.000 0.755 203 L CB -1.022 41.105 42.059 0.113 0.000 0.904 203 L HN 0.199 nan 8.230 nan 0.000 0.435 204 P HA -0.142 nan 4.420 nan 0.000 0.218 204 P C 1.176 178.457 177.300 -0.032 0.000 1.148 204 P CA 1.494 64.379 63.100 -0.358 0.000 0.822 204 P CB -0.102 31.182 31.700 -0.692 0.000 0.784 205 G N -1.500 107.257 108.800 -0.071 0.000 3.371 205 G HA2 0.086 4.048 3.960 0.003 0.000 0.248 205 G HA3 0.086 4.048 3.960 0.003 0.000 0.248 205 G C 0.065 174.971 174.900 0.011 0.000 1.161 205 G CA 0.050 45.141 45.100 -0.014 0.000 0.796 205 G HN 0.150 nan 8.290 nan 0.000 0.539 206 S N 0.160 115.908 115.700 0.080 0.000 2.508 206 S HA 0.400 4.872 4.470 0.003 0.000 0.284 206 S C -0.004 174.784 174.600 0.313 0.000 1.192 206 S CA -0.556 57.672 58.200 0.047 0.000 1.070 206 S CB 2.103 65.200 63.200 -0.172 0.000 1.004 206 S HN 0.284 nan 8.310 nan 0.000 0.493 207 K N 1.785 122.315 120.400 0.217 0.000 2.172 207 K HA 0.152 4.474 4.320 0.003 0.000 0.276 207 K C -0.768 176.144 176.600 0.520 0.000 1.013 207 K CA -0.612 55.875 56.287 0.333 0.000 0.913 207 K CB 0.700 33.313 32.500 0.188 0.000 1.055 207 K HN 0.689 nan 8.250 nan 0.000 0.461 208 W N 4.554 126.105 121.300 0.420 0.000 2.322 208 W HA 0.030 4.692 4.660 0.003 0.000 0.328 208 W C -0.456 176.221 176.519 0.264 0.000 1.395 208 W CA 0.269 57.858 57.345 0.407 0.000 1.267 208 W CB 0.467 30.037 29.460 0.183 0.000 1.259 208 W HN 0.480 nan 8.180 nan 0.000 0.560 209 R N 4.817 125.132 120.500 -0.308 0.000 2.533 209 R HA 0.074 4.416 4.340 0.003 0.000 0.288 209 R C -0.797 175.027 176.300 -0.794 0.000 1.039 209 R CA -1.142 54.771 56.100 -0.313 0.000 0.909 209 R CB 1.835 32.090 30.300 -0.075 0.000 1.195 209 R HN 0.515 nan 8.270 nan 0.000 0.438 210 E N 3.314 123.153 120.200 -0.602 0.000 2.729 210 E HA -0.244 4.108 4.350 0.003 0.000 0.246 210 E C -0.089 176.345 176.600 -0.276 0.000 0.984 210 E CA 1.018 57.163 56.400 -0.425 0.000 0.951 210 E CB 0.324 30.018 29.700 -0.009 0.000 0.914 210 E HN 0.626 nan 8.360 nan 0.000 0.509 211 Q N 1.439 121.077 119.800 -0.270 0.000 2.179 211 Q HA -0.335 4.007 4.340 0.003 0.000 0.170 211 Q C 1.384 177.291 176.000 -0.154 0.000 2.751 211 Q CA 2.074 57.785 55.803 -0.152 0.000 0.600 211 Q CB -1.205 27.493 28.738 -0.066 0.000 0.583 211 Q HN 0.744 nan 8.270 nan 0.000 0.584 212 I N -0.847 119.639 120.570 -0.141 0.000 2.617 212 I HA -0.052 4.120 4.170 0.003 0.000 0.256 212 I C 0.501 176.617 176.117 -0.001 0.000 1.167 212 I CA 1.580 62.843 61.300 -0.062 0.000 1.469 212 I CB 0.384 38.364 38.000 -0.033 0.000 1.098 212 I HN 0.326 nan 8.210 nan 0.000 0.436 213 Y N 1.248 121.402 120.300 -0.243 0.000 2.542 213 Y HA 0.234 4.786 4.550 0.003 0.000 0.316 213 Y C -0.824 174.907 175.900 -0.281 0.000 1.107 213 Y CA -1.257 56.700 58.100 -0.238 0.000 1.233 213 Y CB 0.001 38.325 38.460 -0.226 0.000 1.111 213 Y HN 0.225 nan 8.280 nan 0.000 0.613 217 D N 0.352 120.620 120.400 -0.221 0.000 2.117 217 D HA -0.060 4.582 4.640 0.003 0.000 0.198 217 D C 1.538 177.580 176.300 -0.430 0.000 0.982 217 D CA 1.021 54.705 54.000 -0.527 0.000 0.828 217 D CB -0.161 39.909 40.800 -1.217 0.000 0.967 217 D HN 0.224 nan 8.370 nan 0.000 0.464 218 F N 1.842 121.621 119.950 -0.285 0.000 2.102 218 F HA -0.144 4.385 4.527 0.003 0.000 0.298 218 F C 2.683 178.522 175.800 0.064 0.000 1.105 218 F CA 1.140 59.144 58.000 0.007 0.000 1.239 218 F CB -0.436 38.641 39.000 0.128 0.000 0.991 218 F HN -0.092 nan 8.300 nan 0.000 0.474 219 A N 0.310 123.255 122.820 0.209 0.000 1.902 219 A HA -0.146 4.176 4.320 0.003 0.000 0.217 219 A C 2.135 179.773 177.584 0.089 0.000 1.181 219 A CA 1.583 53.697 52.037 0.128 0.000 0.623 219 A CB -0.796 18.207 19.000 0.006 0.000 0.818 219 A HN 0.272 nan 8.150 nan 0.000 0.443 220 I N 0.085 120.695 120.570 0.067 0.000 2.252 220 I HA -0.184 3.988 4.170 0.003 0.000 0.245 220 I C 2.894 179.056 176.117 0.075 0.000 1.102 220 I CA 1.284 62.639 61.300 0.092 0.000 1.385 220 I CB -1.815 36.230 38.000 0.074 0.000 1.064 220 I HN 0.340 nan 8.210 nan 0.000 0.414 221 A N 0.583 123.437 122.820 0.057 0.000 1.902 221 A HA -0.260 4.061 4.320 0.003 0.000 0.217 221 A C 2.349 179.990 177.584 0.096 0.000 1.181 221 A CA 2.097 54.178 52.037 0.074 0.000 0.623 221 A CB -0.624 18.429 19.000 0.089 0.000 0.818 221 A HN 0.368 nan 8.150 nan 0.000 0.443 222 M N -0.036 119.651 119.600 0.146 0.000 2.117 222 M HA -0.091 4.391 4.480 0.003 0.000 0.262 222 M C 1.923 178.234 176.300 0.019 0.000 1.065 222 M CA 2.252 57.632 55.300 0.133 0.000 1.114 222 M CB -0.513 32.245 32.600 0.263 0.000 1.361 222 M HN 0.400 nan 8.290 nan 0.000 0.408 223 K N -0.524 119.895 120.400 0.032 0.000 2.057 223 K HA -0.103 4.219 4.320 0.003 0.000 0.207 223 K C 1.822 178.444 176.600 0.036 0.000 1.049 223 K CA 1.615 57.907 56.287 0.009 0.000 0.931 223 K CB -0.326 32.200 32.500 0.043 0.000 0.714 223 K HN 0.410 nan 8.250 nan 0.000 0.440 224 A N 0.788 123.642 122.820 0.056 0.000 1.933 224 A HA -0.077 4.245 4.320 0.003 0.000 0.218 224 A C 2.313 179.929 177.584 0.053 0.000 1.175 224 A CA 1.771 53.841 52.037 0.055 0.000 0.628 224 A CB -0.837 18.193 19.000 0.050 0.000 0.814 224 A HN 0.471 nan 8.150 nan 0.000 0.444 225 A N -0.559 122.286 122.820 0.041 0.000 1.902 225 A HA -0.019 4.303 4.320 0.003 0.000 0.217 225 A C 2.214 179.839 177.584 0.069 0.000 1.181 225 A CA 1.850 53.913 52.037 0.043 0.000 0.623 225 A CB -0.879 18.130 19.000 0.015 0.000 0.818 225 A HN 0.395 nan 8.150 nan 0.000 0.443 226 V N -0.182 119.734 119.914 0.004 0.000 2.427 226 V HA -0.131 3.991 4.120 0.003 0.000 0.248 226 V C 2.789 179.005 176.094 0.204 0.000 1.051 226 V CA 1.758 64.079 62.300 0.035 0.000 1.048 226 V CB -1.355 30.385 31.823 -0.138 0.000 0.666 226 V HN 0.613 nan 8.190 nan 0.000 0.456 227 G N -0.267 108.612 108.800 0.131 0.000 2.421 227 G HA2 -0.318 3.644 3.960 0.003 0.000 0.216 227 G HA3 -0.318 3.644 3.960 0.003 0.000 0.216 227 G C 1.637 176.618 174.900 0.135 0.000 1.171 227 G CA 1.140 46.317 45.100 0.128 0.000 0.775 227 G HN 0.486 nan 8.290 nan 0.000 0.543 228 K N -0.654 119.821 120.400 0.125 0.000 2.026 228 K HA -0.176 4.146 4.320 0.003 0.000 0.208 228 K C 2.172 178.858 176.600 0.143 0.000 1.048 228 K CA 1.410 57.759 56.287 0.103 0.000 0.929 228 K CB -0.381 32.169 32.500 0.084 0.000 0.713 228 K HN 0.421 nan 8.250 nan 0.000 0.439 229 W N 1.129 122.450 121.300 0.034 0.000 2.338 229 W HA -0.147 4.515 4.660 0.003 0.000 0.304 229 W C 1.804 178.394 176.519 0.118 0.000 1.212 229 W CA 2.359 59.740 57.345 0.061 0.000 1.264 229 W CB -0.752 28.749 29.460 0.068 0.000 1.142 229 W HN 0.214 nan 8.180 nan 0.000 0.512 230 G N 0.198 109.190 108.800 0.321 0.000 2.446 230 G HA2 -0.273 3.689 3.960 0.003 0.000 0.217 230 G HA3 -0.273 3.689 3.960 0.003 0.000 0.217 230 G C 1.586 176.527 174.900 0.069 0.000 1.168 230 G CA 1.749 46.996 45.100 0.246 0.000 0.771 230 G HN 0.504 nan 8.290 nan 0.000 0.551 231 A N 0.755 123.581 122.820 0.010 0.000 1.929 231 A HA 0.026 4.348 4.320 0.003 0.000 0.216 231 A C 2.060 179.588 177.584 -0.093 0.000 1.176 231 A CA 1.953 53.970 52.037 -0.034 0.000 0.628 231 A CB -0.293 18.690 19.000 -0.029 0.000 0.816 231 A HN 0.261 nan 8.150 nan 0.000 0.444 232 D N -0.290 120.026 120.400 -0.140 0.000 2.219 232 D HA -0.026 4.616 4.640 0.003 0.000 0.205 232 D C 1.956 178.063 176.300 -0.323 0.000 0.970 232 D CA 1.372 55.256 54.000 -0.193 0.000 0.851 232 D CB -0.016 40.690 40.800 -0.157 0.000 0.943 232 D HN 0.382 nan 8.370 nan 0.000 0.488 233 S N -0.876 114.513 115.700 -0.519 0.000 2.456 233 S HA 0.075 4.547 4.470 0.003 0.000 0.224 233 S C 0.155 174.328 174.600 -0.712 0.000 1.035 233 S CA 0.034 57.749 58.200 -0.807 0.000 0.940 233 S CB 0.509 62.782 63.200 -1.544 0.000 0.799 233 S HN 0.233 nan 8.310 nan 0.000 0.508 234 W N 1.193 122.453 121.300 -0.067 0.000 2.736 234 W HA 0.526 5.188 4.660 0.004 0.000 0.335 234 W C 0.665 177.140 176.519 -0.073 0.000 1.059 234 W CA -0.887 56.467 57.345 0.015 0.000 1.226 234 W CB 1.180 30.775 29.460 0.225 0.000 1.416 234 W HN -0.235 nan 8.180 nan 0.000 0.505 235 K N 1.796 122.258 120.400 0.103 0.000 2.334 235 K HA 0.288 4.609 4.320 0.003 0.000 0.195 235 K C 0.967 177.609 176.600 0.069 0.000 1.045 235 K CA -0.005 56.278 56.287 -0.008 0.000 1.004 235 K CB 0.301 32.711 32.500 -0.151 0.000 0.837 235 K HN 0.453 nan 8.250 nan 0.000 0.510 236 A N 2.117 125.027 122.820 0.151 0.000 2.466 236 A HA 0.135 4.457 4.320 0.003 0.000 0.238 236 A C -0.135 177.617 177.584 0.280 0.000 1.074 236 A CA -0.112 52.028 52.037 0.171 0.000 0.774 236 A CB 0.171 19.231 19.000 0.100 0.000 1.015 236 A HN 0.154 nan 8.150 nan 0.000 0.498 237 N N -0.950 117.871 118.700 0.201 0.000 2.531 237 N HA 0.622 5.364 4.740 0.003 0.000 0.290 237 N C 0.535 176.169 175.510 0.206 0.000 1.257 237 N CA 0.408 53.530 53.050 0.120 0.000 0.863 237 N CB 1.579 40.103 38.487 0.062 0.000 1.320 237 N HN 1.384 nan 8.380 nan 0.000 0.538 238 G N -0.337 108.521 108.800 0.097 0.000 2.131 238 G HA2 -0.145 3.816 3.960 0.003 0.000 0.201 238 G HA3 -0.145 3.816 3.960 0.003 0.000 0.201 238 G C -0.492 174.535 174.900 0.211 0.000 1.000 238 G CA 0.435 45.621 45.100 0.143 0.000 0.680 238 G HN 0.631 nan 8.290 nan 0.000 0.514 239 F N -2.089 117.823 119.950 -0.062 0.000 2.713 239 F HA 0.909 5.437 4.527 0.003 0.000 0.311 239 F C -0.341 175.400 175.800 -0.099 0.000 1.141 239 F CA -1.394 56.539 58.000 -0.111 0.000 0.939 239 F CB 0.647 39.573 39.000 -0.123 0.000 1.325 239 F HN 0.835 nan 8.300 nan 0.000 0.453 240 A N 1.453 124.151 122.820 -0.203 0.000 2.389 240 A HA 0.888 5.210 4.320 0.003 0.000 0.293 240 A C -1.425 176.293 177.584 0.223 0.000 1.186 240 A CA -0.922 51.030 52.037 -0.142 0.000 0.828 240 A CB 1.195 20.126 19.000 -0.114 0.000 1.369 240 A HN 0.659 nan 8.150 nan 0.000 0.446 241 I N 0.494 121.247 120.570 0.304 0.000 2.359 241 I HA 0.272 4.444 4.170 0.003 0.000 0.294 241 I C -0.503 175.866 176.117 0.421 0.000 0.987 241 I CA -0.518 61.035 61.300 0.422 0.000 1.225 241 I CB 0.747 39.026 38.000 0.465 0.000 1.366 241 I HN 0.598 nan 8.210 nan 0.000 0.466 242 F N 6.429 126.545 119.950 0.277 0.000 2.502 242 F HA 0.289 4.817 4.527 0.003 0.000 0.371 242 F C 0.162 175.992 175.800 0.050 0.000 1.083 242 F CA 0.215 58.248 58.000 0.055 0.000 1.174 242 F CB 0.427 39.353 39.000 -0.124 0.000 1.096 242 F HN 0.529 nan 8.300 nan 0.000 0.545 243 C N 6.210 125.072 119.300 -0.730 0.000 2.924 243 C HA 0.695 5.157 4.460 0.003 0.000 0.400 243 C C -0.027 174.489 174.990 -0.790 0.000 1.032 243 C CA -0.271 58.464 59.018 -0.472 0.000 1.236 243 C CB -0.240 27.428 27.740 -0.120 0.000 1.660 243 C HN 1.096 nan 8.230 nan 0.000 0.510 244 G N 3.552 111.682 108.800 -1.117 0.000 2.437 244 G HA2 0.679 4.641 3.960 0.003 0.000 0.319 244 G HA3 0.679 4.641 3.960 0.003 0.000 0.319 244 G C -1.053 173.531 174.900 -0.527 0.000 1.158 244 G CA -0.348 44.089 45.100 -1.105 0.000 0.899 244 G HN 0.906 nan 8.290 nan 0.000 0.502 245 V N 1.313 120.937 119.914 -0.483 0.000 2.555 245 V HA 0.602 4.724 4.120 0.003 0.000 0.302 245 V C 0.042 175.957 176.094 -0.298 0.000 1.038 245 V CA -0.448 61.542 62.300 -0.516 0.000 0.887 245 V CB 1.665 32.814 31.823 -1.124 0.000 0.991 245 V HN 0.727 nan 8.190 nan 0.000 0.434 246 M N 4.740 124.135 119.600 -0.342 0.000 2.457 246 M HA 0.616 5.098 4.480 0.003 0.000 0.300 246 M C -1.465 174.360 176.300 -0.790 0.000 1.141 246 M CA -0.452 54.557 55.300 -0.484 0.000 0.901 246 M CB 2.424 34.706 32.600 -0.531 0.000 1.687 246 M HN 0.400 nan 8.290 nan 0.000 0.449 247 L N 1.627 122.475 121.223 -0.624 0.000 2.329 247 L HA 0.933 5.275 4.340 0.003 0.000 0.279 247 L C 0.174 176.604 176.870 -0.733 0.000 1.014 247 L CA -0.709 53.716 54.840 -0.690 0.000 0.814 247 L CB 1.704 43.301 42.059 -0.770 0.000 1.257 247 L HN 0.813 nan 8.230 nan 0.000 0.424 248 G N 1.266 109.952 108.800 -0.190 0.000 2.642 248 G HA2 0.620 4.582 3.960 0.003 0.000 0.293 248 G HA3 0.620 4.582 3.960 0.003 0.000 0.293 248 G C -1.987 173.207 174.900 0.491 0.000 1.341 248 G CA -0.522 44.730 45.100 0.253 0.000 0.916 248 G HN 0.351 nan 8.290 nan 0.000 0.474 249 V N 0.931 121.155 119.914 0.517 0.000 2.735 249 V HA 0.557 4.679 4.120 0.003 0.000 0.310 249 V C -0.380 175.937 176.094 0.372 0.000 1.061 249 V CA -1.042 61.508 62.300 0.416 0.000 0.913 249 V CB 1.795 33.695 31.823 0.129 0.000 1.005 249 V HN 1.052 nan 8.190 nan 0.000 0.428 250 N N 5.794 124.664 118.700 0.283 0.000 2.317 250 N HA 0.171 4.913 4.740 0.003 0.000 0.245 250 N C 0.623 176.149 175.510 0.026 0.000 1.294 250 N CA -0.305 52.722 53.050 -0.039 0.000 0.924 250 N CB 0.296 38.655 38.487 -0.213 0.000 1.186 250 N HN 0.500 nan 8.380 nan 0.000 0.495 251 K N -0.385 119.996 120.400 -0.032 0.000 2.097 251 K HA -0.017 4.305 4.320 0.003 0.000 0.206 251 K C 1.574 178.189 176.600 0.026 0.000 1.049 251 K CA 1.511 57.806 56.287 0.014 0.000 0.933 251 K CB -0.848 31.640 32.500 -0.020 0.000 0.717 251 K HN 0.733 nan 8.250 nan 0.000 0.442 252 A N 0.217 123.039 122.820 0.003 0.000 2.206 252 A HA 0.150 4.472 4.320 0.003 0.000 0.211 252 A C 1.412 179.015 177.584 0.032 0.000 1.158 252 A CA 1.147 53.190 52.037 0.011 0.000 0.761 252 A CB -0.472 18.525 19.000 -0.006 0.000 0.801 252 A HN 0.391 nan 8.150 nan 0.000 0.473 253 G N 0.396 109.227 108.800 0.052 0.000 2.168 253 G HA2 -0.324 3.638 3.960 0.003 0.000 0.257 253 G HA3 -0.324 3.638 3.960 0.003 0.000 0.257 253 G C 0.205 175.133 174.900 0.046 0.000 0.997 253 G CA 0.983 46.119 45.100 0.061 0.000 0.708 253 G HN 0.900 nan 8.290 nan 0.000 0.520 254 D N -1.006 119.424 120.400 0.049 0.000 2.469 254 D HA 0.593 5.235 4.640 0.003 0.000 0.215 254 D C 0.693 177.037 176.300 0.073 0.000 1.154 254 D CA 0.632 54.660 54.000 0.047 0.000 0.832 254 D CB 0.204 41.022 40.800 0.031 0.000 1.008 254 D HN 1.218 nan 8.370 nan 0.000 0.506 255 A N -0.266 122.626 122.820 0.119 0.000 2.547 255 A HA 0.791 5.113 4.320 0.003 0.000 0.297 255 A C -1.205 176.555 177.584 0.293 0.000 1.056 255 A CA -0.418 51.729 52.037 0.184 0.000 0.688 255 A CB 1.682 20.798 19.000 0.193 0.000 1.282 255 A HN 0.367 nan 8.150 nan 0.000 0.400 256 A N 0.834 123.797 122.820 0.238 0.000 2.386 256 A HA 0.931 5.253 4.320 0.003 0.000 0.308 256 A C -0.852 176.741 177.584 0.016 0.000 1.128 256 A CA -0.395 51.768 52.037 0.209 0.000 0.789 256 A CB 1.295 20.432 19.000 0.229 0.000 1.325 256 A HN 1.510 nan 8.150 nan 0.000 0.437 257 H N -1.025 117.855 119.070 -0.316 0.000 3.012 257 H HA 0.720 5.278 4.556 0.003 0.000 0.367 257 H C -0.781 174.502 175.328 -0.074 0.000 1.211 257 H CA 0.237 56.049 56.048 -0.393 0.000 1.139 257 H CB 1.886 30.916 29.762 -1.220 0.000 1.838 257 H HN 0.994 nan 8.280 nan 0.000 0.550 258 A N 3.052 125.611 122.820 -0.434 0.000 2.365 258 A HA 0.726 5.048 4.320 0.003 0.000 0.318 258 A C -1.695 175.660 177.584 -0.381 0.000 1.091 258 A CA -0.371 51.435 52.037 -0.385 0.000 0.763 258 A CB 0.694 19.563 19.000 -0.219 0.000 1.248 258 A HN 0.688 nan 8.150 nan 0.000 0.442 259 Y N -0.626 119.523 120.300 -0.251 0.000 2.871 259 Y HA 0.658 5.209 4.550 0.003 0.000 0.331 259 Y C -0.722 175.233 175.900 0.091 0.000 1.378 259 Y CA -1.505 56.535 58.100 -0.100 0.000 1.079 259 Y CB 0.389 38.805 38.460 -0.073 0.000 1.441 259 Y HN 0.597 nan 8.280 nan 0.000 0.446 260 N N -0.172 118.776 118.700 0.414 0.000 2.531 260 N HA 0.780 5.522 4.740 0.003 0.000 0.290 260 N C -1.798 174.084 175.510 0.620 0.000 1.257 260 N CA -0.809 52.472 53.050 0.386 0.000 0.863 260 N CB 2.155 40.896 38.487 0.423 0.000 1.320 260 N HN 0.638 nan 8.380 nan 0.000 0.538 261 F N -2.754 117.345 119.950 0.250 0.000 2.631 261 F HA 0.748 5.277 4.527 0.003 0.000 0.308 261 F C -0.406 175.443 175.800 0.082 0.000 1.097 261 F CA -0.744 57.367 58.000 0.186 0.000 0.952 261 F CB 1.582 40.698 39.000 0.194 0.000 1.307 261 F HN 0.356 nan 8.300 nan 0.000 0.450 262 T N 1.460 116.016 114.554 0.003 0.000 2.676 262 T HA 0.773 5.125 4.350 0.003 0.000 0.269 262 T C -1.563 173.099 174.700 -0.064 0.000 0.952 262 T CA -0.710 61.314 62.100 -0.128 0.000 1.040 262 T CB 1.379 69.813 68.868 -0.723 0.000 1.352 262 T HN 0.711 nan 8.240 nan 0.000 0.554 263 L N 1.750 122.850 121.223 -0.206 0.000 2.354 263 L HA 0.535 4.877 4.340 0.003 0.000 0.269 263 L C 0.608 177.379 176.870 -0.165 0.000 1.005 263 L CA -1.102 53.588 54.840 -0.250 0.000 0.819 263 L CB 2.305 44.095 42.059 -0.450 0.000 1.311 263 L HN 0.900 nan 8.230 nan 0.000 0.423 264 T N -2.255 112.224 114.554 -0.125 0.000 2.795 264 T HA 0.083 4.434 4.350 0.003 0.000 0.314 264 T C 1.063 175.752 174.700 -0.017 0.000 1.069 264 T CA -0.488 61.559 62.100 -0.088 0.000 1.071 264 T CB 0.589 69.407 68.868 -0.083 0.000 0.988 264 T HN 0.763 nan 8.240 nan 0.000 0.543 265 K N 0.963 121.336 120.400 -0.044 0.000 2.152 265 K HA -0.172 4.150 4.320 0.003 0.000 0.206 265 K C 1.309 177.831 176.600 -0.129 0.000 1.048 265 K CA 1.789 58.051 56.287 -0.041 0.000 0.933 265 K CB -0.511 31.947 32.500 -0.070 0.000 0.721 265 K HN 0.789 nan 8.250 nan 0.000 0.447 266 D N 0.399 120.728 120.400 -0.119 0.000 2.349 266 D HA -0.133 4.509 4.640 0.003 0.000 0.224 266 D C -0.082 176.141 176.300 -0.128 0.000 1.029 266 D CA 0.315 54.209 54.000 -0.176 0.000 0.879 266 D CB -0.659 40.080 40.800 -0.103 0.000 0.906 266 D HN 0.614 nan 8.370 nan 0.000 0.528 267 H N -2.064 116.944 119.070 -0.103 0.000 3.395 267 H HA -0.208 4.350 4.556 0.003 0.000 0.222 267 H C 1.143 176.395 175.328 -0.127 0.000 1.099 267 H CA 0.306 56.276 56.048 -0.130 0.000 1.182 267 H CB -1.299 28.400 29.762 -0.105 0.000 1.188 267 H HN 0.380 nan 8.280 nan 0.000 0.317 268 A N 0.035 122.854 122.820 -0.002 0.000 2.095 268 A HA 0.085 4.407 4.320 0.003 0.000 0.212 268 A C 0.741 178.283 177.584 -0.070 0.000 1.162 268 A CA 0.736 52.753 52.037 -0.033 0.000 0.753 268 A CB 0.627 19.607 19.000 -0.034 0.000 0.840 268 A HN 0.349 nan 8.150 nan 0.000 0.468 269 D N -0.892 119.452 120.400 -0.093 0.000 2.581 269 D HA 0.473 5.114 4.640 0.003 0.000 0.232 269 D C -0.739 175.466 176.300 -0.160 0.000 1.143 269 D CA -0.330 53.596 54.000 -0.122 0.000 0.881 269 D CB 2.062 42.798 40.800 -0.106 0.000 1.500 269 D HN 0.319 nan 8.370 nan 0.000 0.458 270 I N -1.943 118.508 120.570 -0.198 0.000 2.677 270 I HA 0.670 4.842 4.170 0.003 0.000 0.305 270 I C -0.645 175.273 176.117 -0.330 0.000 0.988 270 I CA -0.665 60.509 61.300 -0.210 0.000 1.260 270 I CB 1.477 39.355 38.000 -0.202 0.000 1.410 270 I HN -0.070 nan 8.210 nan 0.000 0.523 271 V N 3.737 123.483 119.914 -0.280 0.000 2.686 271 V HA 0.406 4.528 4.120 0.003 0.000 0.306 271 V C -0.537 175.449 176.094 -0.181 0.000 1.065 271 V CA -0.388 61.748 62.300 -0.274 0.000 0.894 271 V CB 1.568 33.346 31.823 -0.074 0.000 1.004 271 V HN 0.529 nan 8.190 nan 0.000 0.424 272 F N 4.042 124.111 119.950 0.198 0.000 2.382 272 F HA 0.587 5.115 4.527 0.003 0.000 0.331 272 F C -0.212 175.723 175.800 0.226 0.000 1.121 272 F CA -0.587 57.560 58.000 0.245 0.000 1.183 272 F CB 0.664 39.730 39.000 0.110 0.000 1.207 272 F HN 0.433 nan 8.300 nan 0.000 0.555 273 F N 1.857 121.962 119.950 0.258 0.000 2.539 273 F HA 0.419 4.948 4.527 0.003 0.000 0.318 273 F C -0.651 175.165 175.800 0.027 0.000 1.135 273 F CA -0.966 57.015 58.000 -0.031 0.000 0.915 273 F CB 1.343 40.307 39.000 -0.060 0.000 1.176 273 F HN 0.430 nan 8.300 nan 0.000 0.440 274 E N 8.452 128.234 120.200 -0.696 0.000 2.014 274 E HA 0.364 4.716 4.350 0.003 0.000 0.275 274 E C -2.161 173.982 176.600 -0.762 0.000 0.997 274 E CA -2.898 53.209 56.400 -0.489 0.000 0.804 274 E CB 1.040 30.523 29.700 -0.360 0.000 1.090 274 E HN 0.306 nan 8.360 nan 0.000 0.401 275 P HA -0.131 nan 4.420 nan 0.000 0.230 275 P C 0.533 178.022 177.300 0.315 0.000 1.158 275 P CA 0.886 64.062 63.100 0.127 0.000 0.769 275 P CB 0.429 32.421 31.700 0.486 0.000 0.807 276 Q N 0.166 119.914 119.800 -0.087 0.000 2.311 276 Q HA -0.067 4.275 4.340 0.003 0.000 0.203 276 Q C 0.985 177.034 176.000 0.082 0.000 0.954 276 Q CA 1.302 56.970 55.803 -0.225 0.000 0.885 276 Q CB -0.155 28.298 28.738 -0.474 0.000 0.963 276 Q HN 0.427 nan 8.270 nan 0.000 0.471 277 N N -2.899 115.739 118.700 -0.103 0.000 2.036 277 N HA 0.106 4.848 4.740 0.003 0.000 0.228 277 N C 0.692 175.832 175.510 -0.617 0.000 1.368 277 N CA 0.565 53.551 53.050 -0.107 0.000 0.846 277 N CB 0.728 39.142 38.487 -0.121 0.000 1.145 277 N HN 0.090 nan 8.380 nan 0.000 0.502 278 G N -0.773 107.145 108.800 -1.470 0.000 2.159 278 G HA2 -0.158 3.804 3.960 0.003 0.000 0.256 278 G HA3 -0.158 3.804 3.960 0.003 0.000 0.256 278 G C 0.398 174.608 174.900 -1.150 0.000 0.977 278 G CA 0.086 43.996 45.100 -1.983 0.000 0.652 278 G HN 0.787 nan 8.290 nan 0.000 0.531 279 G N -0.637 107.623 108.800 -0.900 0.000 2.432 279 G HA2 0.526 4.488 3.960 0.003 0.000 0.257 279 G HA3 0.526 4.488 3.960 0.003 0.000 0.257 279 G C -0.434 174.129 174.900 -0.560 0.000 1.238 279 G CA -0.499 44.297 45.100 -0.506 0.000 0.838 279 G HN 0.303 nan 8.290 nan 0.000 0.547 280 Y N 0.277 120.531 120.300 -0.077 0.000 2.342 280 Y HA 0.584 5.136 4.550 0.003 0.000 0.334 280 Y C 0.075 175.979 175.900 0.007 0.000 1.067 280 Y CA -0.610 57.505 58.100 0.025 0.000 1.128 280 Y CB 2.052 40.541 38.460 0.050 0.000 1.200 280 Y HN 0.247 nan 8.280 nan 0.000 0.464 281 L N 2.621 123.960 121.223 0.194 0.000 2.431 281 L HA 0.440 4.782 4.340 0.003 0.000 0.266 281 L C 0.427 177.418 176.870 0.202 0.000 0.978 281 L CA -0.543 54.384 54.840 0.144 0.000 0.822 281 L CB 1.802 43.910 42.059 0.082 0.000 1.310 281 L HN 0.552 nan 8.230 nan 0.000 0.409 282 N N 0.373 119.154 118.700 0.136 0.000 2.416 282 N HA -0.023 4.718 4.740 0.003 0.000 0.177 282 N C -0.374 175.287 175.510 0.252 0.000 1.036 282 N CA 0.623 53.763 53.050 0.149 0.000 0.901 282 N CB 0.307 38.850 38.487 0.093 0.000 0.976 282 N HN 0.607 nan 8.380 nan 0.000 0.444 283 D N 0.019 120.467 120.400 0.080 0.000 2.476 283 D HA 0.200 4.842 4.640 0.003 0.000 0.251 283 D C -0.039 176.108 176.300 -0.255 0.000 1.291 283 D CA -0.415 53.423 54.000 -0.269 0.000 0.939 283 D CB 1.044 41.669 40.800 -0.292 0.000 1.221 283 D HN -0.094 nan 8.370 nan 0.000 0.567 284 I N 2.368 122.684 120.570 -0.424 0.000 3.684 284 I HA 0.193 4.364 4.170 0.003 0.000 0.304 284 I C 1.332 177.234 176.117 -0.358 0.000 1.278 284 I CA 0.839 61.904 61.300 -0.391 0.000 1.272 284 I CB 0.032 37.667 38.000 -0.608 0.000 1.029 284 I HN 0.725 nan 8.210 nan 0.000 0.458 285 G N 0.130 108.657 108.800 -0.455 0.000 2.141 285 G HA2 -0.303 3.659 3.960 0.003 0.000 0.242 285 G HA3 -0.303 3.659 3.960 0.003 0.000 0.242 285 G C -0.217 174.169 174.900 -0.856 0.000 0.982 285 G CA 0.071 44.833 45.100 -0.565 0.000 0.662 285 G HN 0.404 nan 8.290 nan 0.000 0.527 286 Y N -0.038 120.074 120.300 -0.313 0.000 2.524 286 Y HA 0.570 5.122 4.550 0.003 0.000 0.347 286 Y C -0.497 175.348 175.900 -0.091 0.000 1.005 286 Y CA -1.290 56.725 58.100 -0.142 0.000 1.025 286 Y CB 1.691 40.109 38.460 -0.071 0.000 1.275 286 Y HN -0.009 nan 8.280 nan 0.000 0.460 287 D N 1.041 121.582 120.400 0.235 0.000 2.280 287 D HA 0.139 4.780 4.640 0.003 0.000 0.236 287 D C -0.393 176.114 176.300 0.344 0.000 1.082 287 D CA -0.263 53.902 54.000 0.274 0.000 0.834 287 D CB 1.980 42.976 40.800 0.327 0.000 1.100 287 D HN 0.388 nan 8.370 nan 0.000 0.486 288 S N 2.212 118.090 115.700 0.297 0.000 2.516 288 S HA -0.010 4.462 4.470 0.003 0.000 0.282 288 S C 0.701 175.550 174.600 0.416 0.000 1.286 288 S CA -0.264 58.100 58.200 0.273 0.000 1.066 288 S CB 0.043 63.381 63.200 0.229 0.000 0.884 288 S HN 0.470 nan 8.310 nan 0.000 0.491 289 Y N 3.723 124.186 120.300 0.271 0.000 2.442 289 Y HA 0.569 5.120 4.550 0.003 0.000 0.250 289 Y C 0.219 176.194 175.900 0.126 0.000 1.113 289 Y CA -0.767 57.470 58.100 0.228 0.000 1.273 289 Y CB 0.401 38.878 38.460 0.028 0.000 1.138 289 Y HN 0.522 nan 8.280 nan 0.000 0.522 290 M N 1.445 120.944 119.600 -0.169 0.000 2.465 290 M HA 0.731 5.212 4.480 0.003 0.000 0.284 290 M C -2.165 174.125 176.300 -0.016 0.000 1.212 290 M CA -0.684 54.547 55.300 -0.115 0.000 0.910 290 M CB 2.447 35.050 32.600 0.006 0.000 1.725 290 M HN 0.149 nan 8.290 nan 0.000 0.477 291 A N 3.719 126.615 122.820 0.125 0.000 2.520 291 A HA 0.864 5.185 4.320 0.003 0.000 0.298 291 A C -1.871 175.998 177.584 0.476 0.000 1.051 291 A CA -0.565 51.663 52.037 0.319 0.000 0.690 291 A CB 1.317 20.651 19.000 0.558 0.000 1.281 291 A HN 0.852 nan 8.150 nan 0.000 0.402 292 F N 0.276 120.440 119.950 0.357 0.000 2.565 292 F HA 0.934 5.462 4.527 0.003 0.000 0.313 292 F C -0.711 175.239 175.800 0.249 0.000 1.091 292 F CA -1.082 57.054 58.000 0.226 0.000 0.915 292 F CB 1.169 40.230 39.000 0.101 0.000 1.208 292 F HN 0.897 nan 8.300 nan 0.000 0.453 293 Y N 0.000 120.430 120.300 0.216 0.000 2.660 293 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 293 Y CA 0.000 58.046 58.100 -0.089 0.000 1.940 293 Y CB 0.000 38.248 38.460 -0.352 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758