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 3mb7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ 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 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 G N 2.768 111.587 108.800 0.032 0.000 2.620 3 G HA2 0.559 4.631 3.960 0.187 0.000 0.200 3 G HA3 0.559 4.631 3.960 0.187 0.000 0.200 3 G C -2.401 172.542 174.900 0.071 0.000 1.710 3 G CA -0.569 44.558 45.100 0.044 0.000 0.919 3 G HN 0.609 nan 8.290 nan 0.000 0.455 4 P HA 0.355 nan 4.420 nan 0.000 0.275 4 P C -0.348 177.071 177.300 0.200 0.000 1.228 4 P CA -0.541 62.673 63.100 0.190 0.000 0.786 4 P CB 1.395 33.248 31.700 0.255 0.000 0.927 5 V N 5.489 125.544 119.914 0.236 0.000 2.585 5 V HA 0.096 4.328 4.120 0.187 0.000 0.296 5 V C -1.489 174.826 176.094 0.369 0.000 1.035 5 V CA -0.907 61.523 62.300 0.217 0.000 1.084 5 V CB -0.093 31.795 31.823 0.108 0.000 0.953 5 V HN 0.654 nan 8.190 nan 0.000 0.483 6 P HA 0.194 nan 4.420 nan 0.000 0.272 6 P C -0.528 177.011 177.300 0.399 0.000 1.240 6 P CA -0.127 63.142 63.100 0.282 0.000 0.791 6 P CB 0.964 32.756 31.700 0.153 0.000 0.978 7 S N 0.093 116.037 115.700 0.408 0.000 2.564 7 S HA 0.625 5.207 4.470 0.187 0.000 0.274 7 S C -1.039 173.761 174.600 0.335 0.000 1.124 7 S CA -0.795 57.676 58.200 0.451 0.000 0.869 7 S CB 1.214 64.814 63.200 0.666 0.000 1.105 7 S HN 0.358 nan 8.310 nan 0.000 0.472 8 R N 1.269 121.954 120.500 0.308 0.000 2.744 8 R HA 0.681 5.133 4.340 0.187 0.000 0.279 8 R C -0.488 175.950 176.300 0.229 0.000 0.977 8 R CA -0.798 55.476 56.100 0.291 0.000 0.906 8 R CB 1.838 32.277 30.300 0.232 0.000 1.197 8 R HN 0.777 nan 8.270 nan 0.000 0.463 9 A N 1.855 124.758 122.820 0.139 0.000 2.531 9 A HA 0.032 4.464 4.320 0.187 0.000 0.236 9 A C 0.747 178.397 177.584 0.109 0.000 1.062 9 A CA 0.229 52.267 52.037 0.001 0.000 0.760 9 A CB 0.301 19.144 19.000 -0.262 0.000 0.995 9 A HN 0.782 nan 8.150 nan 0.000 0.501 10 R N 0.331 120.884 120.500 0.088 0.000 2.276 10 R HA 0.104 4.556 4.340 0.187 0.000 0.196 10 R C 0.151 176.458 176.300 0.012 0.000 0.961 10 R CA 1.015 57.153 56.100 0.064 0.000 1.024 10 R CB -0.230 30.102 30.300 0.053 0.000 0.940 10 R HN 0.741 nan 8.270 nan 0.000 0.480 11 V N -4.372 115.536 119.914 -0.009 0.000 3.040 11 V HA 0.341 4.573 4.120 0.187 0.000 0.312 11 V C -0.518 175.542 176.094 -0.056 0.000 1.115 11 V CA -1.317 60.860 62.300 -0.205 0.000 0.998 11 V CB 1.346 32.880 31.823 -0.482 0.000 1.042 11 V HN 0.355 nan 8.190 nan 0.000 0.433 12 Y N 0.261 120.611 120.300 0.084 0.000 3.396 12 Y HA -0.261 4.394 4.550 0.175 0.000 0.214 12 Y C 1.585 177.679 175.900 0.324 0.000 1.203 12 Y CA 1.008 59.180 58.100 0.122 0.000 1.401 12 Y CB -2.964 35.445 38.460 -0.085 0.000 1.409 12 Y HN 0.890 nan 8.280 nan 0.000 0.594 13 T N -1.319 113.462 114.554 0.378 0.000 2.708 13 T HA -0.152 4.310 4.350 0.187 0.000 0.266 13 T C 1.138 176.074 174.700 0.394 0.000 1.037 13 T CA 1.746 64.106 62.100 0.433 0.000 1.146 13 T CB -0.010 69.026 68.868 0.279 0.000 0.865 13 T HN 0.443 nan 8.240 nan 0.000 0.435 14 D N 1.018 121.589 120.400 0.284 0.000 2.462 14 D HA 0.170 4.922 4.640 0.187 0.000 0.221 14 D C 2.049 178.473 176.300 0.207 0.000 1.173 14 D CA 0.072 54.178 54.000 0.176 0.000 0.831 14 D CB 0.275 41.160 40.800 0.142 0.000 1.001 14 D HN 0.366 nan 8.370 nan 0.000 0.499 15 V N -0.573 119.505 119.914 0.274 0.000 2.324 15 V HA -0.276 3.956 4.120 0.187 0.000 0.250 15 V C 1.785 177.975 176.094 0.160 0.000 1.060 15 V CA 1.488 63.931 62.300 0.238 0.000 1.042 15 V CB -0.556 31.380 31.823 0.189 0.000 0.650 15 V HN 0.053 nan 8.190 nan 0.000 0.450 16 N N 1.225 119.988 118.700 0.106 0.000 2.270 16 N HA -0.104 4.748 4.740 0.187 0.000 0.181 16 N C 2.110 177.664 175.510 0.073 0.000 1.016 16 N CA 2.168 55.268 53.050 0.084 0.000 0.870 16 N CB -0.563 37.846 38.487 -0.130 0.000 0.979 16 N HN 0.859 nan 8.380 nan 0.000 0.431 17 T N -1.442 113.081 114.554 -0.051 0.000 2.915 17 T HA -0.088 4.374 4.350 0.187 0.000 0.269 17 T C 1.453 176.104 174.700 -0.081 0.000 1.071 17 T CA 0.984 63.016 62.100 -0.113 0.000 1.132 17 T CB -0.312 68.403 68.868 -0.256 0.000 0.878 17 T HN 0.274 nan 8.240 nan 0.000 0.479 18 H N 0.624 119.755 119.070 0.102 0.000 2.512 18 H HA 0.269 4.937 4.556 0.186 0.000 0.279 18 H C 1.121 176.504 175.328 0.092 0.000 0.999 18 H CA 0.269 56.366 56.048 0.082 0.000 1.283 18 H CB 0.080 29.871 29.762 0.050 0.000 1.421 18 H HN 0.274 nan 8.280 nan 0.000 0.554 19 R N 1.654 122.288 120.500 0.224 0.000 2.738 19 R HA 0.133 4.585 4.340 0.187 0.000 0.268 19 R C -2.177 174.239 176.300 0.192 0.000 1.062 19 R CA -1.588 54.615 56.100 0.172 0.000 1.158 19 R CB -0.558 29.864 30.300 0.204 0.000 1.046 19 R HN 0.098 nan 8.270 nan 0.000 0.493 20 P HA 0.084 nan 4.420 nan 0.000 0.268 20 P C 0.597 177.823 177.300 -0.123 0.000 1.205 20 P CA -0.108 63.004 63.100 0.019 0.000 0.771 20 P CB 0.498 32.200 31.700 0.003 0.000 0.858 21 R N 2.569 122.914 120.500 -0.258 0.000 2.119 21 R HA -0.214 4.238 4.340 0.187 0.000 0.246 21 R C 1.869 177.553 176.300 -1.026 0.000 1.146 21 R CA 1.824 57.445 56.100 -0.798 0.000 0.962 21 R CB -0.550 29.429 30.300 -0.534 0.000 0.863 21 R HN 0.671 nan 8.270 nan 0.000 0.442 22 E N 0.255 120.164 120.200 -0.485 0.000 2.160 22 E HA -0.258 4.204 4.350 0.187 0.000 0.195 22 E C 1.850 178.281 176.600 -0.282 0.000 0.991 22 E CA 1.205 57.405 56.400 -0.333 0.000 0.810 22 E CB -0.804 28.807 29.700 -0.148 0.000 0.742 22 E HN 0.484 nan 8.360 nan 0.000 0.466 23 Y N 2.121 122.223 120.300 -0.330 0.000 2.114 23 Y HA -0.254 4.407 4.550 0.185 0.000 0.282 23 Y C 2.119 177.892 175.900 -0.212 0.000 1.165 23 Y CA 2.591 60.608 58.100 -0.139 0.000 1.148 23 Y CB -0.319 38.158 38.460 0.027 0.000 0.972 23 Y HN 0.295 nan 8.280 nan 0.000 0.504 24 W N -1.405 119.711 121.300 -0.307 0.000 2.993 24 W HA 0.237 5.008 4.660 0.186 0.000 0.290 24 W C 0.081 176.218 176.519 -0.637 0.000 1.203 24 W CA 0.311 57.050 57.345 -1.010 0.000 1.582 24 W CB -0.659 28.439 29.460 -0.603 0.000 1.033 24 W HN 0.067 nan 8.180 nan 0.000 0.594 25 D N 2.328 122.325 120.400 -0.672 0.000 2.688 25 D HA -0.031 4.721 4.640 0.187 0.000 0.228 25 D C 1.350 177.455 176.300 -0.325 0.000 1.116 25 D CA -0.399 53.292 54.000 -0.515 0.000 1.023 25 D CB -0.735 39.617 40.800 -0.746 0.000 1.100 25 D HN 0.290 nan 8.370 nan 0.000 0.487 26 Y N -0.090 120.144 120.300 -0.110 0.000 2.403 26 Y HA -0.042 4.620 4.550 0.187 0.000 0.291 26 Y C 1.566 177.487 175.900 0.035 0.000 1.143 26 Y CA 0.652 58.742 58.100 -0.016 0.000 1.257 26 Y CB -0.475 38.039 38.460 0.091 0.000 0.984 26 Y HN 0.153 nan 8.280 nan 0.000 0.550 27 E N 0.859 120.835 120.200 -0.373 0.000 2.204 27 E HA -0.165 4.297 4.350 0.187 0.000 0.195 27 E C 2.077 178.647 176.600 -0.049 0.000 0.990 27 E CA 1.536 57.834 56.400 -0.169 0.000 0.821 27 E CB -0.135 29.401 29.700 -0.273 0.000 0.750 27 E HN 0.670 nan 8.360 nan 0.000 0.477 28 S N -0.456 115.197 115.700 -0.078 0.000 2.575 28 S HA -0.043 4.539 4.470 0.187 0.000 0.215 28 S C 0.505 175.101 174.600 -0.007 0.000 0.966 28 S CA -0.325 57.841 58.200 -0.058 0.000 0.911 28 S CB -0.146 62.985 63.200 -0.114 0.000 0.780 28 S HN 0.253 nan 8.310 nan 0.000 0.514 29 H N 1.388 120.430 119.070 -0.047 0.000 2.928 29 H HA 0.408 5.077 4.556 0.188 0.000 0.338 29 H C -0.742 174.568 175.328 -0.030 0.000 1.047 29 H CA 0.253 56.279 56.048 -0.037 0.000 1.435 29 H CB 0.671 30.429 29.762 -0.006 0.000 1.428 29 H HN 0.065 nan 8.280 nan 0.000 0.590 30 V N 7.166 126.694 119.914 -0.643 0.000 2.328 30 V HA 0.127 4.359 4.120 0.187 0.000 0.278 30 V C -0.229 175.457 176.094 -0.680 0.000 1.021 30 V CA -0.838 61.188 62.300 -0.456 0.000 0.838 30 V CB 1.238 32.914 31.823 -0.244 0.000 0.999 30 V HN 0.615 nan 8.190 nan 0.000 0.447 31 V N 4.686 124.332 119.914 -0.446 0.000 2.585 31 V HA 0.111 4.343 4.120 0.187 0.000 0.296 31 V C 0.559 176.279 176.094 -0.623 0.000 1.035 31 V CA -0.033 61.940 62.300 -0.546 0.000 1.084 31 V CB 1.010 32.396 31.823 -0.729 0.000 0.953 31 V HN 0.951 nan 8.190 nan 0.000 0.483 32 E N 4.151 124.042 120.200 -0.515 0.000 2.174 32 E HA 0.267 4.729 4.350 0.187 0.000 0.282 32 E C -1.454 174.905 176.600 -0.403 0.000 0.992 32 E CA -0.627 55.575 56.400 -0.330 0.000 0.803 32 E CB 0.756 30.366 29.700 -0.152 0.000 1.090 32 E HN 0.647 nan 8.360 nan 0.000 0.396 33 W N 2.750 124.052 121.300 0.002 0.000 2.469 33 W HA 0.507 5.280 4.660 0.188 0.000 0.320 33 W C 0.697 177.229 176.519 0.021 0.000 1.086 33 W CA -0.655 56.697 57.345 0.011 0.000 1.211 33 W CB 1.663 31.127 29.460 0.008 0.000 1.298 33 W HN 0.624 nan 8.180 nan 0.000 0.525 34 G N 1.007 109.975 108.800 0.280 0.000 2.606 34 G HA2 0.280 4.352 3.960 0.187 0.000 0.262 34 G HA3 0.280 4.352 3.960 0.187 0.000 0.262 34 G C -0.900 174.123 174.900 0.205 0.000 1.394 34 G CA -1.027 44.197 45.100 0.205 0.000 1.044 34 G HN 0.584 nan 8.290 nan 0.000 0.553 35 N N 0.156 118.956 118.700 0.167 0.000 2.501 35 N HA 0.142 4.994 4.740 0.187 0.000 0.245 35 N C 0.787 176.384 175.510 0.146 0.000 0.974 35 N CA -0.393 52.724 53.050 0.111 0.000 0.941 35 N CB 1.980 40.491 38.487 0.039 0.000 1.122 35 N HN 0.442 nan 8.380 nan 0.000 0.507 36 Q N 2.361 122.248 119.800 0.145 0.000 2.197 36 Q HA -0.227 4.225 4.340 0.187 0.000 0.207 36 Q C 1.189 177.265 176.000 0.127 0.000 0.984 36 Q CA 1.857 57.766 55.803 0.177 0.000 0.869 36 Q CB 0.005 28.798 28.738 0.093 0.000 0.906 36 Q HN 0.679 nan 8.270 nan 0.000 0.426 37 D N -1.198 119.223 120.400 0.035 0.000 2.350 37 D HA -0.164 4.588 4.640 0.187 0.000 0.216 37 D C 0.391 176.633 176.300 -0.095 0.000 0.968 37 D CA 0.843 54.834 54.000 -0.016 0.000 0.894 37 D CB -0.180 40.606 40.800 -0.023 0.000 0.909 37 D HN 0.282 nan 8.370 nan 0.000 0.520 38 D N -0.271 120.003 120.400 -0.208 0.000 2.310 38 D HA -0.061 4.691 4.640 0.187 0.000 0.212 38 D C -0.258 175.627 176.300 -0.692 0.000 0.965 38 D CA 0.674 54.363 54.000 -0.519 0.000 0.879 38 D CB -0.081 40.236 40.800 -0.805 0.000 0.921 38 D HN 0.433 nan 8.370 nan 0.000 0.510 39 Y N -0.215 120.085 120.300 0.000 0.000 2.376 39 Y HA 0.404 5.066 4.550 0.187 0.000 0.340 39 Y C 0.070 175.960 175.900 -0.017 0.000 0.965 39 Y CA -1.243 56.856 58.100 -0.002 0.000 1.078 39 Y CB 1.688 40.150 38.460 0.003 0.000 1.193 39 Y HN -0.376 nan 8.280 nan 0.000 0.452 40 Q N 3.428 123.300 119.800 0.120 0.000 2.333 40 Q HA 0.491 4.943 4.340 0.187 0.000 0.268 40 Q C -1.600 174.432 176.000 0.053 0.000 1.007 40 Q CA -0.448 55.388 55.803 0.054 0.000 0.810 40 Q CB 1.032 29.786 28.738 0.026 0.000 1.264 40 Q HN 0.742 nan 8.270 nan 0.000 0.452 41 L N 4.050 125.269 121.223 -0.007 0.000 2.456 41 L HA 0.172 4.624 4.340 0.187 0.000 0.272 41 L C 0.442 177.336 176.870 0.040 0.000 1.189 41 L CA -0.339 54.484 54.840 -0.027 0.000 0.846 41 L CB 0.577 42.486 42.059 -0.250 0.000 1.111 41 L HN 0.622 nan 8.230 nan 0.000 0.475 42 V N 1.792 121.769 119.914 0.106 0.000 2.854 42 V HA 0.171 4.403 4.120 0.187 0.000 0.236 42 V C 0.273 176.449 176.094 0.138 0.000 1.157 42 V CA 0.505 62.867 62.300 0.102 0.000 1.187 42 V CB 0.319 32.191 31.823 0.082 0.000 0.949 42 V HN 0.976 nan 8.190 nan 0.000 0.488 43 R N 0.267 120.890 120.500 0.205 0.000 2.629 43 R HA 0.476 4.928 4.340 0.187 0.000 0.266 43 R C -1.051 175.399 176.300 0.250 0.000 1.051 43 R CA -0.792 55.431 56.100 0.204 0.000 0.895 43 R CB 1.768 32.140 30.300 0.120 0.000 1.246 43 R HN 0.008 nan 8.270 nan 0.000 0.459 44 K N 2.022 122.514 120.400 0.154 0.000 2.368 44 K HA 0.171 4.603 4.320 0.187 0.000 0.282 44 K C 0.185 176.716 176.600 -0.116 0.000 1.035 44 K CA -0.162 56.021 56.287 -0.175 0.000 0.973 44 K CB 0.735 33.095 32.500 -0.232 0.000 0.957 44 K HN 0.675 nan 8.250 nan 0.000 0.474 45 L N 2.148 123.272 121.223 -0.165 0.000 2.388 45 L HA 0.330 4.782 4.340 0.187 0.000 0.209 45 L C 1.036 177.858 176.870 -0.079 0.000 1.061 45 L CA 0.176 54.980 54.840 -0.059 0.000 0.834 45 L CB 0.534 42.599 42.059 0.010 0.000 1.029 45 L HN 0.844 nan 8.230 nan 0.000 0.473 46 G N -0.300 108.411 108.800 -0.148 0.000 2.506 46 G HA2 0.484 4.556 3.960 0.187 0.000 0.292 46 G HA3 0.484 4.556 3.960 0.187 0.000 0.292 46 G C -1.945 172.862 174.900 -0.156 0.000 1.425 46 G CA -0.600 44.426 45.100 -0.125 0.000 0.788 46 G HN -0.087 nan 8.290 nan 0.000 0.490 47 R N -0.179 120.253 120.500 -0.114 0.000 2.574 47 R HA 0.672 5.124 4.340 0.187 0.000 0.288 47 R C -0.171 176.084 176.300 -0.076 0.000 1.004 47 R CA -0.220 55.826 56.100 -0.090 0.000 0.895 47 R CB 1.753 32.007 30.300 -0.078 0.000 1.191 47 R HN 1.001 nan 8.270 nan 0.000 0.444 48 G N 1.406 110.173 108.800 -0.055 0.000 2.820 48 G HA2 0.209 4.281 3.960 0.187 0.000 0.291 48 G HA3 0.209 4.281 3.960 0.187 0.000 0.291 48 G C -0.064 174.771 174.900 -0.108 0.000 1.323 48 G CA -0.732 44.323 45.100 -0.076 0.000 1.055 48 G HN 0.677 nan 8.290 nan 0.000 0.520 49 K N -1.454 118.809 120.400 -0.229 0.000 2.362 49 K HA 0.010 4.442 4.320 0.187 0.000 0.200 49 K C 0.732 177.095 176.600 -0.395 0.000 1.046 49 K CA 1.422 57.475 56.287 -0.389 0.000 0.952 49 K CB -0.047 32.075 32.500 -0.631 0.000 0.753 49 K HN 0.424 nan 8.250 nan 0.000 0.466 50 Y N 0.608 120.918 120.300 0.016 0.000 2.423 50 Y HA 0.197 4.858 4.550 0.186 0.000 0.257 50 Y C 0.617 176.544 175.900 0.046 0.000 1.087 50 Y CA -0.419 57.700 58.100 0.031 0.000 1.258 50 Y CB 1.004 39.481 38.460 0.029 0.000 1.237 50 Y HN 0.158 nan 8.280 nan 0.000 0.517 51 S N -1.072 114.726 115.700 0.164 0.000 2.643 51 S HA 0.582 5.164 4.470 0.187 0.000 0.270 51 S C -1.237 173.411 174.600 0.080 0.000 1.166 51 S CA -1.064 57.219 58.200 0.139 0.000 0.815 51 S CB 2.758 66.053 63.200 0.160 0.000 1.139 51 S HN 0.058 nan 8.310 nan 0.000 0.472 52 E N 0.306 120.565 120.200 0.098 0.000 2.222 52 E HA 0.630 5.092 4.350 0.187 0.000 0.267 52 E C -1.447 175.144 176.600 -0.015 0.000 0.884 52 E CA -0.922 55.473 56.400 -0.009 0.000 0.764 52 E CB 2.331 32.058 29.700 0.045 0.000 1.169 52 E HN 0.479 nan 8.360 nan 0.000 0.413 53 V N 3.774 123.559 119.914 -0.215 0.000 2.495 53 V HA 0.486 4.718 4.120 0.187 0.000 0.298 53 V C -0.913 174.997 176.094 -0.307 0.000 1.031 53 V CA -0.632 61.622 62.300 -0.078 0.000 0.871 53 V CB 0.763 32.594 31.823 0.014 0.000 0.988 53 V HN 0.511 nan 8.190 nan 0.000 0.432 54 F N 1.448 121.460 119.950 0.103 0.000 2.551 54 F HA 0.470 5.109 4.527 0.187 0.000 0.316 54 F C 0.319 176.187 175.800 0.113 0.000 1.089 54 F CA -0.737 57.320 58.000 0.095 0.000 0.915 54 F CB 1.723 40.771 39.000 0.081 0.000 1.186 54 F HN 0.464 nan 8.300 nan 0.000 0.456 55 E N 1.739 122.110 120.200 0.284 0.000 2.338 55 E HA 0.621 5.083 4.350 0.187 0.000 0.272 55 E C -1.012 175.714 176.600 0.210 0.000 1.029 55 E CA -0.158 56.380 56.400 0.230 0.000 0.872 55 E CB 1.012 30.816 29.700 0.172 0.000 1.015 55 E HN 0.776 nan 8.360 nan 0.000 0.417 56 A N 4.308 127.225 122.820 0.162 0.000 2.583 56 A HA 0.642 5.074 4.320 0.187 0.000 0.289 56 A C -1.439 176.211 177.584 0.111 0.000 1.151 56 A CA -0.808 51.309 52.037 0.134 0.000 0.695 56 A CB 1.188 20.274 19.000 0.145 0.000 1.290 56 A HN 0.669 nan 8.150 nan 0.000 0.419 57 I N 0.635 121.276 120.570 0.119 0.000 2.509 57 I HA 0.407 4.689 4.170 0.187 0.000 0.293 57 I C -0.806 175.399 176.117 0.146 0.000 1.020 57 I CA -0.696 60.663 61.300 0.099 0.000 1.088 57 I CB 1.634 39.660 38.000 0.044 0.000 1.267 57 I HN 0.638 nan 8.210 nan 0.000 0.430 58 N N 7.623 126.405 118.700 0.137 0.000 2.401 58 N HA 0.153 5.005 4.740 0.187 0.000 0.255 58 N C 0.836 176.310 175.510 -0.061 0.000 1.110 58 N CA -0.224 52.837 53.050 0.017 0.000 0.949 58 N CB 0.842 39.383 38.487 0.090 0.000 1.110 58 N HN 0.751 nan 8.380 nan 0.000 0.490 59 I N 0.677 121.175 120.570 -0.120 0.000 3.111 59 I HA -0.018 4.264 4.170 0.187 0.000 0.272 59 I C 1.086 177.155 176.117 -0.080 0.000 1.268 59 I CA 0.476 61.729 61.300 -0.078 0.000 1.467 59 I CB -0.161 37.797 38.000 -0.070 0.000 1.087 59 I HN 0.200 nan 8.210 nan 0.000 0.467 60 T N 2.667 117.152 114.554 -0.114 0.000 2.812 60 T HA -0.070 4.392 4.350 0.187 0.000 0.264 60 T C 1.402 176.073 174.700 -0.048 0.000 1.042 60 T CA 1.989 64.038 62.100 -0.086 0.000 1.140 60 T CB -0.319 68.483 68.868 -0.110 0.000 0.870 60 T HN 0.686 nan 8.240 nan 0.000 0.445 61 N N -0.173 118.505 118.700 -0.037 0.000 2.159 61 N HA 0.123 4.975 4.740 0.187 0.000 0.217 61 N C 0.087 175.595 175.510 -0.003 0.000 1.223 61 N CA -0.138 52.904 53.050 -0.013 0.000 0.896 61 N CB -0.751 37.737 38.487 0.001 0.000 1.064 61 N HN 0.304 nan 8.380 nan 0.000 0.518 62 N N 0.095 118.790 118.700 -0.008 0.000 2.714 62 N HA -0.227 4.625 4.740 0.187 0.000 0.250 62 N C -1.075 174.442 175.510 0.010 0.000 1.117 62 N CA 0.688 53.737 53.050 -0.000 0.000 0.719 62 N CB -0.587 37.899 38.487 -0.002 0.000 1.081 62 N HN 0.631 nan 8.380 nan 0.000 0.557 63 E N 1.084 121.298 120.200 0.024 0.000 2.266 63 E HA 0.214 4.676 4.350 0.187 0.000 0.277 63 E C -0.333 176.293 176.600 0.044 0.000 1.018 63 E CA -0.514 55.908 56.400 0.037 0.000 0.840 63 E CB 0.848 30.582 29.700 0.056 0.000 1.082 63 E HN 0.045 nan 8.360 nan 0.000 0.395 64 K N 1.916 122.317 120.400 0.001 0.000 2.382 64 K HA 0.171 4.603 4.320 0.187 0.000 0.275 64 K C -0.245 176.397 176.600 0.069 0.000 1.009 64 K CA -0.178 56.075 56.287 -0.056 0.000 0.970 64 K CB 0.808 33.104 32.500 -0.340 0.000 0.934 64 K HN 0.352 nan 8.250 nan 0.000 0.479 65 V N -1.212 118.773 119.914 0.117 0.000 3.181 65 V HA 0.594 4.826 4.120 0.187 0.000 0.308 65 V C -0.841 175.394 176.094 0.235 0.000 1.214 65 V CA -1.103 61.317 62.300 0.200 0.000 1.053 65 V CB 2.026 33.950 31.823 0.169 0.000 1.069 65 V HN 0.357 nan 8.190 nan 0.000 0.441 66 V N 1.190 121.262 119.914 0.263 0.000 2.495 66 V HA 0.636 4.868 4.120 0.187 0.000 0.298 66 V C -0.414 175.842 176.094 0.270 0.000 1.031 66 V CA -0.469 62.004 62.300 0.288 0.000 0.871 66 V CB 1.681 33.681 31.823 0.294 0.000 0.988 66 V HN 0.774 nan 8.190 nan 0.000 0.432 67 V N 4.820 124.886 119.914 0.252 0.000 2.409 67 V HA 0.459 4.691 4.120 0.187 0.000 0.291 67 V C -0.086 176.199 176.094 0.317 0.000 1.020 67 V CA -0.827 61.588 62.300 0.191 0.000 0.848 67 V CB 1.674 33.552 31.823 0.092 0.000 0.990 67 V HN 0.858 nan 8.190 nan 0.000 0.430 68 K N 5.771 126.346 120.400 0.292 0.000 2.316 68 K HA 0.571 5.003 4.320 0.187 0.000 0.267 68 K C -0.892 175.849 176.600 0.234 0.000 1.025 68 K CA -0.483 55.987 56.287 0.304 0.000 0.896 68 K CB 0.799 33.533 32.500 0.390 0.000 1.124 68 K HN 0.654 nan 8.250 nan 0.000 0.451 69 I N 6.689 127.417 120.570 0.264 0.000 2.301 69 I HA 0.143 4.425 4.170 0.187 0.000 0.292 69 I C 0.022 176.250 176.117 0.186 0.000 1.046 69 I CA -0.645 60.782 61.300 0.211 0.000 1.282 69 I CB 0.654 38.797 38.000 0.238 0.000 1.409 69 I HN 0.453 nan 8.210 nan 0.000 0.484 70 L N 7.307 128.626 121.223 0.159 0.000 2.436 70 L HA 0.317 4.769 4.340 0.187 0.000 0.265 70 L C 0.442 177.398 176.870 0.143 0.000 1.168 70 L CA -0.172 54.758 54.840 0.150 0.000 0.815 70 L CB 0.334 42.471 42.059 0.131 0.000 1.109 70 L HN 0.580 nan 8.230 nan 0.000 0.462 71 K N 1.190 121.682 120.400 0.154 0.000 3.461 71 K HA 0.202 4.634 4.320 0.187 0.000 0.173 71 K C -2.538 174.176 176.600 0.191 0.000 1.017 71 K CA -0.777 55.599 56.287 0.148 0.000 0.848 71 K CB 0.681 33.260 32.500 0.132 0.000 0.733 71 K HN 0.324 nan 8.250 nan 0.000 0.475 72 P HA 0.064 nan 4.420 nan 0.000 0.278 72 P C 1.005 178.391 177.300 0.144 0.000 1.238 72 P CA -0.340 62.863 63.100 0.171 0.000 0.794 72 P CB 1.685 33.336 31.700 -0.082 0.000 0.955 73 V N 2.358 122.392 119.914 0.200 0.000 2.358 73 V HA -0.148 4.084 4.120 0.187 0.000 0.246 73 V C 1.075 177.220 176.094 0.086 0.000 1.047 73 V CA 1.647 64.032 62.300 0.141 0.000 1.035 73 V CB -1.117 30.804 31.823 0.164 0.000 0.658 73 V HN 0.542 nan 8.190 nan 0.000 0.452 74 K N 1.177 121.608 120.400 0.052 0.000 2.220 74 K HA 0.184 4.616 4.320 0.187 0.000 0.283 74 K C 0.823 177.434 176.600 0.019 0.000 1.098 74 K CA -0.074 56.230 56.287 0.029 0.000 0.928 74 K CB 0.485 32.991 32.500 0.010 0.000 1.214 74 K HN 0.250 nan 8.250 nan 0.000 0.442 75 K N 2.101 122.530 120.400 0.050 0.000 2.439 75 K HA -0.148 4.284 4.320 0.187 0.000 0.197 75 K C 1.517 178.164 176.600 0.078 0.000 1.041 75 K CA 0.954 57.278 56.287 0.061 0.000 0.970 75 K CB 0.125 32.670 32.500 0.074 0.000 0.773 75 K HN 0.440 nan 8.250 nan 0.000 0.479 76 K N 1.072 121.530 120.400 0.097 0.000 2.283 76 K HA -0.082 4.350 4.320 0.187 0.000 0.202 76 K C 1.577 178.266 176.600 0.148 0.000 1.048 76 K CA 1.099 57.490 56.287 0.172 0.000 0.948 76 K CB 0.084 32.718 32.500 0.223 0.000 0.742 76 K HN -0.095 nan 8.250 nan 0.000 0.458 77 K N 0.842 121.260 120.400 0.030 0.000 2.209 77 K HA -0.055 4.377 4.320 0.187 0.000 0.204 77 K C 1.906 178.461 176.600 -0.075 0.000 1.048 77 K CA 1.313 57.552 56.287 -0.080 0.000 0.940 77 K CB -0.217 32.192 32.500 -0.151 0.000 0.729 77 K HN 0.257 nan 8.250 nan 0.000 0.451 78 I N 1.117 121.685 120.570 -0.004 0.000 2.113 78 I HA -0.325 3.957 4.170 0.187 0.000 0.238 78 I C 2.196 178.323 176.117 0.017 0.000 1.070 78 I CA 1.478 62.791 61.300 0.022 0.000 1.332 78 I CB -0.237 37.806 38.000 0.071 0.000 1.044 78 I HN 0.084 nan 8.210 nan 0.000 0.402 79 K N 0.270 120.716 120.400 0.076 0.000 2.097 79 K HA -0.211 4.221 4.320 0.187 0.000 0.206 79 K C 2.294 178.899 176.600 0.008 0.000 1.049 79 K CA 1.217 57.579 56.287 0.125 0.000 0.933 79 K CB -0.214 32.454 32.500 0.280 0.000 0.717 79 K HN 0.223 nan 8.250 nan 0.000 0.442 80 R N 1.436 121.795 120.500 -0.234 0.000 2.073 80 R HA -0.189 4.263 4.340 0.187 0.000 0.234 80 R C 2.204 178.343 176.300 -0.269 0.000 1.134 80 R CA 1.840 57.564 56.100 -0.627 0.000 0.952 80 R CB -0.047 29.651 30.300 -1.002 0.000 0.850 80 R HN 0.224 nan 8.270 nan 0.000 0.433 81 E N 0.218 120.317 120.200 -0.169 0.000 2.077 81 E HA -0.185 4.277 4.350 0.187 0.000 0.193 81 E C 2.019 178.577 176.600 -0.069 0.000 0.989 81 E CA 1.351 57.708 56.400 -0.073 0.000 0.800 81 E CB -0.063 29.636 29.700 -0.003 0.000 0.746 81 E HN 0.404 nan 8.360 nan 0.000 0.452 82 I N 0.682 121.200 120.570 -0.086 0.000 2.179 82 I HA -0.257 4.025 4.170 0.187 0.000 0.242 82 I C 2.550 178.534 176.117 -0.223 0.000 1.088 82 I CA 1.088 62.312 61.300 -0.126 0.000 1.357 82 I CB -0.185 37.751 38.000 -0.106 0.000 1.051 82 I HN 0.042 nan 8.210 nan 0.000 0.409 83 K N 1.521 121.759 120.400 -0.270 0.000 2.057 83 K HA -0.095 4.337 4.320 0.187 0.000 0.206 83 K C 1.847 178.330 176.600 -0.194 0.000 1.050 83 K CA 1.557 57.651 56.287 -0.321 0.000 0.935 83 K CB -0.386 32.015 32.500 -0.166 0.000 0.715 83 K HN 0.227 nan 8.250 nan 0.000 0.439 84 I N 0.345 120.806 120.570 -0.181 0.000 2.179 84 I HA -0.304 3.978 4.170 0.187 0.000 0.242 84 I C 2.063 177.993 176.117 -0.312 0.000 1.088 84 I CA 1.180 62.307 61.300 -0.289 0.000 1.357 84 I CB -0.239 37.566 38.000 -0.325 0.000 1.051 84 I HN 0.111 nan 8.210 nan 0.000 0.409 85 L N 0.215 121.286 121.223 -0.252 0.000 2.079 85 L HA -0.252 4.200 4.340 0.187 0.000 0.210 85 L C 2.513 179.268 176.870 -0.192 0.000 1.081 85 L CA 1.562 56.256 54.840 -0.245 0.000 0.752 85 L CB -0.600 41.409 42.059 -0.084 0.000 0.896 85 L HN 0.293 nan 8.230 nan 0.000 0.433 86 E N -0.306 119.793 120.200 -0.168 0.000 2.072 86 E HA -0.168 4.294 4.350 0.187 0.000 0.190 86 E C 1.927 178.474 176.600 -0.090 0.000 0.982 86 E CA 0.934 57.261 56.400 -0.121 0.000 0.803 86 E CB -0.111 29.510 29.700 -0.131 0.000 0.755 86 E HN 0.465 nan 8.360 nan 0.000 0.453 87 N N 0.817 119.443 118.700 -0.123 0.000 2.149 87 N HA -0.129 4.723 4.740 0.187 0.000 0.188 87 N C 1.670 177.189 175.510 0.015 0.000 1.019 87 N CA 0.983 54.005 53.050 -0.047 0.000 0.857 87 N CB -0.075 38.306 38.487 -0.176 0.000 0.997 87 N HN 0.171 nan 8.380 nan 0.000 0.426 88 L N -0.090 121.079 121.223 -0.091 0.000 2.585 88 L HA 0.167 4.619 4.340 0.187 0.000 0.226 88 L C 0.860 177.723 176.870 -0.012 0.000 1.113 88 L CA -0.254 54.572 54.840 -0.023 0.000 0.876 88 L CB 0.077 41.944 42.059 -0.320 0.000 1.072 88 L HN -0.003 nan 8.230 nan 0.000 0.468 89 R N 0.775 121.241 120.500 -0.057 0.000 2.538 89 R HA 0.165 4.617 4.340 0.187 0.000 0.282 89 R C 1.172 177.440 176.300 -0.053 0.000 1.009 89 R CA 1.176 57.240 56.100 -0.061 0.000 1.063 89 R CB 0.229 30.501 30.300 -0.047 0.000 0.945 89 R HN 0.280 nan 8.270 nan 0.000 0.414 90 G N 2.286 111.033 108.800 -0.088 0.000 2.199 90 G HA2 -0.252 3.820 3.960 0.187 0.000 0.254 90 G HA3 -0.252 3.820 3.960 0.187 0.000 0.254 90 G C 0.395 175.144 174.900 -0.252 0.000 0.982 90 G CA -0.101 44.929 45.100 -0.118 0.000 0.632 90 G HN 0.974 nan 8.290 nan 0.000 0.529 91 G N 0.393 108.947 108.800 -0.410 0.000 2.594 91 G HA2 0.520 4.592 3.960 0.187 0.000 0.243 91 G HA3 0.520 4.592 3.960 0.187 0.000 0.243 91 G C -1.961 172.609 174.900 -0.551 0.000 1.229 91 G CA -0.543 43.969 45.100 -0.981 0.000 0.843 91 G HN 0.207 nan 8.290 nan 0.000 0.578 92 P HA 0.067 nan 4.420 nan 0.000 0.262 92 P C 0.032 177.241 177.300 -0.152 0.000 1.199 92 P CA 0.043 62.990 63.100 -0.256 0.000 0.763 92 P CB 0.367 31.937 31.700 -0.218 0.000 0.790 93 N N 0.744 119.391 118.700 -0.090 0.000 2.753 93 N HA -0.142 4.710 4.740 0.187 0.000 0.251 93 N C -0.370 175.156 175.510 0.026 0.000 1.097 93 N CA 0.913 53.946 53.050 -0.028 0.000 0.786 93 N CB -1.254 37.212 38.487 -0.035 0.000 1.137 93 N HN 0.366 nan 8.380 nan 0.000 0.566 94 I N 1.177 121.753 120.570 0.009 0.000 2.342 94 I HA 0.218 4.500 4.170 0.187 0.000 0.291 94 I C 1.338 177.498 176.117 0.071 0.000 1.010 94 I CA -1.035 60.312 61.300 0.079 0.000 1.308 94 I CB 0.456 38.418 38.000 -0.063 0.000 1.400 94 I HN -0.004 nan 8.210 nan 0.000 0.488 95 I N 6.107 126.776 120.570 0.165 0.000 2.845 95 I HA -0.101 4.181 4.170 0.187 0.000 0.296 95 I C 0.608 176.813 176.117 0.145 0.000 1.216 95 I CA 1.029 62.413 61.300 0.142 0.000 1.438 95 I CB 0.410 38.482 38.000 0.120 0.000 1.342 95 I HN 0.551 nan 8.210 nan 0.000 0.577 96 T N 8.747 123.390 114.554 0.150 0.000 2.749 96 T HA 0.272 4.734 4.350 0.187 0.000 0.295 96 T C -0.301 174.516 174.700 0.195 0.000 0.936 96 T CA -0.399 61.772 62.100 0.118 0.000 1.060 96 T CB 0.433 69.342 68.868 0.069 0.000 0.904 96 T HN 0.434 nan 8.240 nan 0.000 0.500 97 L N 4.246 125.527 121.223 0.097 0.000 2.385 97 L HA 0.476 4.928 4.340 0.187 0.000 0.281 97 L C 1.099 177.914 176.870 -0.092 0.000 1.106 97 L CA 0.111 54.899 54.840 -0.087 0.000 0.856 97 L CB -0.080 41.893 42.059 -0.144 0.000 1.186 97 L HN 0.762 nan 8.230 nan 0.000 0.453 98 A N 3.446 126.200 122.820 -0.110 0.000 1.984 98 A HA 0.169 4.601 4.320 0.187 0.000 0.214 98 A C 0.544 178.100 177.584 -0.046 0.000 1.173 98 A CA 0.699 52.713 52.037 -0.038 0.000 0.673 98 A CB -0.150 18.861 19.000 0.020 0.000 0.830 98 A HN 0.726 nan 8.150 nan 0.000 0.453 99 D N -2.404 117.915 120.400 -0.135 0.000 2.694 99 D HA 0.485 5.237 4.640 0.187 0.000 0.260 99 D C -1.851 174.345 176.300 -0.173 0.000 1.250 99 D CA -0.301 53.645 54.000 -0.090 0.000 0.763 99 D CB 1.156 41.971 40.800 0.025 0.000 1.311 99 D HN 0.043 nan 8.370 nan 0.000 0.420 100 I N 1.484 121.995 120.570 -0.098 0.000 2.478 100 I HA 0.457 4.739 4.170 0.187 0.000 0.287 100 I C -0.193 175.997 176.117 0.121 0.000 1.042 100 I CA -1.003 60.239 61.300 -0.096 0.000 1.067 100 I CB 1.840 39.689 38.000 -0.253 0.000 1.233 100 I HN 0.189 nan 8.210 nan 0.000 0.431 101 V N 2.186 122.225 119.914 0.208 0.000 3.001 101 V HA 0.610 4.842 4.120 0.187 0.000 0.314 101 V C -0.600 175.714 176.094 0.367 0.000 1.099 101 V CA -1.091 61.413 62.300 0.341 0.000 0.989 101 V CB 2.092 34.042 31.823 0.213 0.000 1.040 101 V HN 0.679 nan 8.190 nan 0.000 0.434 102 K N 1.707 122.216 120.400 0.181 0.000 2.248 102 K HA 0.365 4.797 4.320 0.187 0.000 0.281 102 K C -0.524 176.078 176.600 0.003 0.000 1.054 102 K CA -0.131 56.138 56.287 -0.031 0.000 0.903 102 K CB 0.609 32.896 32.500 -0.354 0.000 1.077 102 K HN 0.975 nan 8.250 nan 0.000 0.474 103 D N 5.055 125.470 120.400 0.026 0.000 2.348 103 D HA 0.061 4.813 4.640 0.187 0.000 0.253 103 D C -1.475 174.817 176.300 -0.015 0.000 1.161 103 D CA -1.849 52.157 54.000 0.010 0.000 0.876 103 D CB 1.129 41.942 40.800 0.021 0.000 1.160 103 D HN 0.290 nan 8.370 nan 0.000 0.459 104 P HA -0.103 nan 4.420 nan 0.000 0.222 104 P C 1.087 178.375 177.300 -0.019 0.000 1.153 104 P CA 0.442 63.525 63.100 -0.028 0.000 0.798 104 P CB 0.380 32.065 31.700 -0.025 0.000 0.796 105 V N 1.048 120.955 119.914 -0.011 0.000 2.426 105 V HA -0.116 4.116 4.120 0.187 0.000 0.242 105 V C 2.893 178.994 176.094 0.012 0.000 1.036 105 V CA 2.260 64.559 62.300 -0.001 0.000 1.044 105 V CB -1.472 30.350 31.823 -0.002 0.000 0.688 105 V HN 0.254 nan 8.190 nan 0.000 0.462 106 S N -0.269 115.444 115.700 0.021 0.000 2.436 106 S HA -0.114 4.468 4.470 0.187 0.000 0.228 106 S C 1.387 176.004 174.600 0.027 0.000 1.014 106 S CA 0.758 58.980 58.200 0.038 0.000 0.950 106 S CB -0.291 62.947 63.200 0.063 0.000 0.784 106 S HN 0.487 nan 8.310 nan 0.000 0.504 107 R N 1.155 121.660 120.500 0.008 0.000 3.875 107 R HA -0.130 4.322 4.340 0.187 0.000 0.321 107 R C -0.127 176.175 176.300 0.003 0.000 1.196 107 R CA 1.140 57.232 56.100 -0.014 0.000 0.868 107 R CB -2.616 27.673 30.300 -0.018 0.000 1.333 107 R HN 0.830 nan 8.270 nan 0.000 0.522 108 T N -3.264 111.314 114.554 0.041 0.000 2.950 108 T HA 0.682 5.144 4.350 0.187 0.000 0.288 108 T C -2.705 172.076 174.700 0.135 0.000 1.035 108 T CA -2.269 59.884 62.100 0.089 0.000 1.028 108 T CB 2.540 71.469 68.868 0.102 0.000 1.109 108 T HN -0.255 nan 8.240 nan 0.000 0.514 109 P HA 0.419 nan 4.420 nan 0.000 0.268 109 P C -1.200 176.212 177.300 0.186 0.000 1.205 109 P CA -0.251 63.036 63.100 0.312 0.000 0.771 109 P CB 0.355 32.233 31.700 0.298 0.000 0.858 110 A N 4.262 127.180 122.820 0.162 0.000 2.311 110 A HA 0.523 4.955 4.320 0.187 0.000 0.306 110 A C -0.546 177.026 177.584 -0.019 0.000 1.189 110 A CA -0.716 51.367 52.037 0.078 0.000 0.791 110 A CB 0.255 19.286 19.000 0.051 0.000 1.172 110 A HN 0.454 nan 8.150 nan 0.000 0.481 111 L N 2.952 124.137 121.223 -0.064 0.000 2.305 111 L HA 0.440 4.892 4.340 0.187 0.000 0.281 111 L C -0.529 176.067 176.870 -0.457 0.000 1.085 111 L CA -0.712 53.947 54.840 -0.302 0.000 0.813 111 L CB 1.318 43.183 42.059 -0.323 0.000 1.157 111 L HN 0.401 nan 8.230 nan 0.000 0.436 112 V N 3.787 123.353 119.914 -0.579 0.000 2.370 112 V HA 0.441 4.673 4.120 0.187 0.000 0.283 112 V C -0.306 175.466 176.094 -0.536 0.000 1.023 112 V CA -0.370 61.639 62.300 -0.486 0.000 0.857 112 V CB 1.151 32.643 31.823 -0.551 0.000 0.985 112 V HN 0.380 nan 8.190 nan 0.000 0.443 113 F N 1.810 121.755 119.950 -0.009 0.000 2.538 113 F HA 0.498 5.138 4.527 0.187 0.000 0.325 113 F C 0.718 176.553 175.800 0.058 0.000 1.066 113 F CA -1.169 56.849 58.000 0.030 0.000 0.946 113 F CB 1.306 40.336 39.000 0.049 0.000 1.199 113 F HN 0.640 nan 8.300 nan 0.000 0.473 114 E N 0.891 121.255 120.200 0.274 0.000 2.442 114 E HA -0.049 4.413 4.350 0.187 0.000 0.262 114 E C -0.468 176.262 176.600 0.218 0.000 1.004 114 E CA -0.283 56.239 56.400 0.203 0.000 0.928 114 E CB 0.618 30.404 29.700 0.145 0.000 0.937 114 E HN 0.612 nan 8.360 nan 0.000 0.446 115 H N 2.128 121.267 119.070 0.115 0.000 2.582 115 H HA 0.249 4.917 4.556 0.188 0.000 0.345 115 H C -1.068 174.304 175.328 0.075 0.000 1.104 115 H CA -0.535 55.571 56.048 0.097 0.000 1.390 115 H CB 1.061 30.878 29.762 0.092 0.000 1.461 115 H HN 0.312 nan 8.280 nan 0.000 0.551 116 V N 4.767 124.341 119.914 -0.566 0.000 2.540 116 V HA 0.014 4.246 4.120 0.187 0.000 0.302 116 V C 0.169 175.897 176.094 -0.609 0.000 1.035 116 V CA -0.989 61.081 62.300 -0.384 0.000 0.873 116 V CB 1.508 33.215 31.823 -0.194 0.000 0.992 116 V HN 0.733 nan 8.190 nan 0.000 0.428 117 N N 3.988 122.566 118.700 -0.203 0.000 2.968 117 N HA 0.136 4.988 4.740 0.187 0.000 0.271 117 N C 0.090 175.602 175.510 0.005 0.000 1.174 117 N CA -0.278 52.772 53.050 -0.001 0.000 1.096 117 N CB -0.023 38.583 38.487 0.197 0.000 1.403 117 N HN 0.908 nan 8.380 nan 0.000 0.522 118 N N -0.173 118.494 118.700 -0.054 0.000 2.530 118 N HA 0.185 5.037 4.740 0.187 0.000 0.277 118 N C -0.819 174.693 175.510 0.002 0.000 1.168 118 N CA -0.542 52.487 53.050 -0.035 0.000 0.979 118 N CB 0.835 39.272 38.487 -0.083 0.000 1.141 118 N HN 0.006 nan 8.380 nan 0.000 0.459 119 T N 0.876 115.436 114.554 0.010 0.000 2.817 119 T HA 0.069 4.531 4.350 0.187 0.000 0.293 119 T C -0.381 174.313 174.700 -0.011 0.000 0.964 119 T CA -0.273 61.836 62.100 0.014 0.000 1.085 119 T CB 0.495 69.384 68.868 0.036 0.000 0.921 119 T HN 0.548 nan 8.240 nan 0.000 0.502 120 D N 1.441 121.822 120.400 -0.031 0.000 2.487 120 D HA 0.062 4.814 4.640 0.187 0.000 0.243 120 D C 1.140 177.357 176.300 -0.139 0.000 1.154 120 D CA 0.047 53.996 54.000 -0.084 0.000 0.876 120 D CB 0.306 41.032 40.800 -0.123 0.000 1.161 120 D HN 0.579 nan 8.370 nan 0.000 0.478 121 F N 3.237 123.077 119.950 -0.185 0.000 2.171 121 F HA -0.097 4.543 4.527 0.189 0.000 0.300 121 F C 1.670 177.215 175.800 -0.426 0.000 1.090 121 F CA 0.803 58.575 58.000 -0.380 0.000 1.293 121 F CB -0.261 38.383 39.000 -0.592 0.000 1.013 121 F HN 0.209 nan 8.300 nan 0.000 0.486 122 K N 0.428 120.229 120.400 -0.999 0.000 2.026 122 K HA -0.246 4.186 4.320 0.187 0.000 0.208 122 K C 2.300 178.769 176.600 -0.219 0.000 1.048 122 K CA 1.836 57.761 56.287 -0.603 0.000 0.929 122 K CB -0.504 31.620 32.500 -0.625 0.000 0.713 122 K HN 0.531 nan 8.250 nan 0.000 0.439 123 Q N 1.084 120.773 119.800 -0.185 0.000 2.046 123 Q HA -0.180 4.272 4.340 0.187 0.000 0.200 123 Q C 2.256 178.258 176.000 0.002 0.000 0.975 123 Q CA 1.196 56.959 55.803 -0.066 0.000 0.836 123 Q CB -0.046 28.656 28.738 -0.061 0.000 0.896 123 Q HN 0.214 nan 8.270 nan 0.000 0.428 124 L N 0.185 121.414 121.223 0.011 0.000 2.017 124 L HA -0.179 4.273 4.340 0.187 0.000 0.208 124 L C 2.053 179.029 176.870 0.178 0.000 1.073 124 L CA 1.739 56.611 54.840 0.054 0.000 0.745 124 L CB -0.879 41.205 42.059 0.041 0.000 0.894 124 L HN 0.257 nan 8.230 nan 0.000 0.432 125 Y N -0.300 120.001 120.300 0.002 0.000 2.256 125 Y HA -0.240 4.424 4.550 0.190 0.000 0.288 125 Y C 2.699 178.621 175.900 0.036 0.000 1.155 125 Y CA 1.289 59.409 58.100 0.033 0.000 1.203 125 Y CB -0.898 37.622 38.460 0.100 0.000 0.980 125 Y HN 0.363 nan 8.280 nan 0.000 0.530 126 Q N -0.518 119.398 119.800 0.192 0.000 2.437 126 Q HA -0.085 4.367 4.340 0.187 0.000 0.210 126 Q C 1.943 178.010 176.000 0.112 0.000 0.972 126 Q CA 1.654 57.536 55.803 0.131 0.000 0.903 126 Q CB -0.248 28.545 28.738 0.091 0.000 0.967 126 Q HN 0.582 nan 8.270 nan 0.000 0.486 127 T N -4.225 110.387 114.554 0.097 0.000 2.985 127 T HA 0.276 4.738 4.350 0.187 0.000 0.254 127 T C 0.490 175.249 174.700 0.098 0.000 1.021 127 T CA -0.334 61.821 62.100 0.092 0.000 0.957 127 T CB 0.048 68.965 68.868 0.081 0.000 1.047 127 T HN 0.019 nan 8.240 nan 0.000 0.511 128 L N 4.094 125.357 121.223 0.066 0.000 2.513 128 L HA 0.267 4.719 4.340 0.187 0.000 0.272 128 L C 1.235 178.165 176.870 0.100 0.000 1.187 128 L CA -0.311 54.568 54.840 0.064 0.000 0.895 128 L CB 0.324 42.380 42.059 -0.006 0.000 1.147 128 L HN 0.395 nan 8.230 nan 0.000 0.483 129 T N -2.047 112.584 114.554 0.128 0.000 2.816 129 T HA 0.056 4.518 4.350 0.187 0.000 0.282 129 T C 0.828 175.576 174.700 0.081 0.000 0.993 129 T CA -0.582 61.599 62.100 0.134 0.000 0.994 129 T CB 1.452 70.407 68.868 0.144 0.000 1.025 129 T HN 0.653 nan 8.240 nan 0.000 0.529 130 D N -0.470 119.970 120.400 0.068 0.000 2.116 130 D HA -0.227 4.525 4.640 0.187 0.000 0.193 130 D C 1.603 177.908 176.300 0.008 0.000 0.998 130 D CA 1.692 55.699 54.000 0.012 0.000 0.836 130 D CB -0.545 40.267 40.800 0.020 0.000 0.951 130 D HN 0.691 nan 8.370 nan 0.000 0.449 131 Y N 1.003 121.271 120.300 -0.053 0.000 2.181 131 Y HA -0.160 4.507 4.550 0.196 0.000 0.288 131 Y C 1.875 177.746 175.900 -0.048 0.000 1.146 131 Y CA 2.063 60.119 58.100 -0.074 0.000 1.164 131 Y CB -0.281 38.136 38.460 -0.071 0.000 0.982 131 Y HN -0.031 nan 8.280 nan 0.000 0.515 132 D N 0.178 120.604 120.400 0.045 0.000 2.144 132 D HA -0.206 4.546 4.640 0.187 0.000 0.199 132 D C 2.295 178.614 176.300 0.033 0.000 0.984 132 D CA 1.804 55.803 54.000 -0.002 0.000 0.834 132 D CB -0.312 40.590 40.800 0.169 0.000 0.955 132 D HN 0.451 nan 8.370 nan 0.000 0.465 133 I N 0.806 121.389 120.570 0.022 0.000 2.179 133 I HA -0.236 4.046 4.170 0.187 0.000 0.242 133 I C 2.509 178.654 176.117 0.046 0.000 1.088 133 I CA 0.989 62.311 61.300 0.038 0.000 1.357 133 I CB -0.107 37.885 38.000 -0.013 0.000 1.051 133 I HN -0.077 nan 8.210 nan 0.000 0.409 134 R N 0.123 120.536 120.500 -0.145 0.000 2.073 134 R HA -0.197 4.255 4.340 0.187 0.000 0.234 134 R C 2.367 178.642 176.300 -0.042 0.000 1.134 134 R CA 1.758 57.693 56.100 -0.276 0.000 0.952 134 R CB -0.718 29.159 30.300 -0.704 0.000 0.850 134 R HN 0.247 nan 8.270 nan 0.000 0.433 135 F N 0.728 120.445 119.950 -0.390 0.000 2.069 135 F HA -0.266 4.385 4.527 0.206 0.000 0.298 135 F C 1.859 177.549 175.800 -0.182 0.000 1.113 135 F CA 1.537 59.294 58.000 -0.405 0.000 1.214 135 F CB -0.273 38.340 39.000 -0.644 0.000 0.978 135 F HN -0.085 nan 8.300 nan 0.000 0.474 136 Y N -0.430 119.968 120.300 0.164 0.000 2.293 136 Y HA -0.200 4.461 4.550 0.186 0.000 0.291 136 Y C 2.441 178.335 175.900 -0.010 0.000 1.137 136 Y CA 0.951 59.094 58.100 0.071 0.000 1.202 136 Y CB -0.779 37.749 38.460 0.113 0.000 0.990 136 Y HN 0.084 nan 8.280 nan 0.000 0.537 137 M N -1.708 118.018 119.600 0.211 0.000 2.117 137 M HA -0.276 4.316 4.480 0.187 0.000 0.262 137 M C 1.987 178.314 176.300 0.046 0.000 1.065 137 M CA 1.615 57.047 55.300 0.221 0.000 1.114 137 M CB -1.353 31.542 32.600 0.491 0.000 1.361 137 M HN 0.361 nan 8.290 nan 0.000 0.408 138 Y N 1.677 121.834 120.300 -0.238 0.000 2.181 138 Y HA -0.214 4.318 4.550 -0.029 0.000 0.288 138 Y C 2.351 178.013 175.900 -0.396 0.000 1.146 138 Y CA 1.648 59.391 58.100 -0.594 0.000 1.164 138 Y CB -0.040 38.009 38.460 -0.684 0.000 0.982 138 Y HN 0.230 nan 8.280 nan 0.000 0.515 139 E N 0.264 120.329 120.200 -0.224 0.000 2.085 139 E HA -0.214 4.248 4.350 0.187 0.000 0.194 139 E C 2.310 178.810 176.600 -0.167 0.000 0.994 139 E CA 1.718 58.000 56.400 -0.197 0.000 0.801 139 E CB -0.499 29.137 29.700 -0.107 0.000 0.743 139 E HN 0.593 nan 8.360 nan 0.000 0.453 140 I N 0.776 121.272 120.570 -0.123 0.000 2.226 140 I HA -0.257 4.025 4.170 0.187 0.000 0.245 140 I C 2.478 178.489 176.117 -0.178 0.000 1.100 140 I CA 0.771 61.995 61.300 -0.127 0.000 1.374 140 I CB -0.303 37.639 38.000 -0.097 0.000 1.057 140 I HN 0.027 nan 8.210 nan 0.000 0.413 141 L N 0.577 121.653 121.223 -0.246 0.000 2.083 141 L HA -0.224 4.228 4.340 0.187 0.000 0.209 141 L C 2.579 179.256 176.870 -0.322 0.000 1.083 141 L CA 1.502 56.164 54.840 -0.296 0.000 0.752 141 L CB -0.555 41.247 42.059 -0.428 0.000 0.899 141 L HN 0.184 nan 8.230 nan 0.000 0.433 142 K N 0.041 120.210 120.400 -0.385 0.000 2.044 142 K HA -0.206 4.226 4.320 0.187 0.000 0.210 142 K C 2.233 178.749 176.600 -0.140 0.000 1.049 142 K CA 1.589 57.712 56.287 -0.275 0.000 0.927 142 K CB -0.363 31.983 32.500 -0.256 0.000 0.713 142 K HN 0.314 nan 8.250 nan 0.000 0.443 143 A N 1.257 124.007 122.820 -0.115 0.000 1.902 143 A HA -0.113 4.319 4.320 0.187 0.000 0.217 143 A C 2.138 179.710 177.584 -0.019 0.000 1.181 143 A CA 1.237 53.265 52.037 -0.015 0.000 0.623 143 A CB -0.547 18.462 19.000 0.014 0.000 0.818 143 A HN 0.153 nan 8.150 nan 0.000 0.443 144 L N -0.875 120.254 121.223 -0.158 0.000 2.072 144 L HA -0.141 4.311 4.340 0.187 0.000 0.205 144 L C 2.387 178.939 176.870 -0.531 0.000 1.079 144 L CA 1.624 56.237 54.840 -0.378 0.000 0.752 144 L CB -0.503 41.354 42.059 -0.337 0.000 0.906 144 L HN 0.430 nan 8.230 nan 0.000 0.436 145 D N -0.764 119.486 120.400 -0.249 0.000 2.144 145 D HA -0.270 4.482 4.640 0.187 0.000 0.199 145 D C 2.051 178.259 176.300 -0.153 0.000 0.984 145 D CA 1.131 55.057 54.000 -0.125 0.000 0.834 145 D CB -0.019 40.760 40.800 -0.035 0.000 0.955 145 D HN 0.258 nan 8.370 nan 0.000 0.465 146 Y N 0.919 121.094 120.300 -0.209 0.000 2.089 146 Y HA -0.266 4.390 4.550 0.178 0.000 0.282 146 Y C 2.688 178.465 175.900 -0.205 0.000 1.139 146 Y CA 2.133 60.120 58.100 -0.189 0.000 1.123 146 Y CB -0.861 37.517 38.460 -0.137 0.000 0.980 146 Y HN 0.366 nan 8.280 nan 0.000 0.493 147 C N -0.540 118.663 119.300 -0.161 0.000 2.440 147 C HA -0.155 4.417 4.460 0.187 0.000 0.278 147 C C 2.520 177.421 174.990 -0.149 0.000 1.295 147 C CA 1.193 60.120 59.018 -0.151 0.000 1.738 147 C CB -1.641 26.195 27.740 0.160 0.000 1.987 147 C HN 0.567 nan 8.230 nan 0.000 0.492 148 H N 2.527 121.426 119.070 -0.286 0.000 2.352 148 H HA -0.076 4.590 4.556 0.184 0.000 0.299 148 H C 2.713 177.417 175.328 -1.039 0.000 1.097 148 H CA 2.409 58.064 56.048 -0.656 0.000 1.311 148 H CB -0.863 28.551 29.762 -0.581 0.000 1.377 148 H HN 0.775 nan 8.280 nan 0.000 0.504 149 S N -0.083 114.942 115.700 -1.126 0.000 2.447 149 S HA -0.083 4.499 4.470 0.187 0.000 0.233 149 S C 1.755 175.905 174.600 -0.749 0.000 1.006 149 S CA 0.857 58.104 58.200 -1.588 0.000 0.957 149 S CB -0.082 62.475 63.200 -1.071 0.000 0.773 149 S HN 0.160 nan 8.310 nan 0.000 0.507 150 M N 0.905 120.179 119.600 -0.544 0.000 2.494 150 M HA 0.291 4.883 4.480 0.187 0.000 0.232 150 M C 1.511 177.845 176.300 0.056 0.000 1.137 150 M CA 0.672 55.817 55.300 -0.259 0.000 1.012 150 M CB -0.794 31.604 32.600 -0.338 0.000 1.567 150 M HN 0.640 nan 8.290 nan 0.000 0.486 151 G N 1.997 110.839 108.800 0.069 0.000 2.137 151 G HA2 -0.231 3.841 3.960 0.187 0.000 0.237 151 G HA3 -0.231 3.841 3.960 0.187 0.000 0.237 151 G C -0.014 175.146 174.900 0.433 0.000 1.002 151 G CA -0.153 45.170 45.100 0.370 0.000 0.702 151 G HN 0.480 nan 8.290 nan 0.000 0.515 152 I N 0.930 121.702 120.570 0.338 0.000 2.498 152 I HA 0.563 4.845 4.170 0.187 0.000 0.290 152 I C 0.593 176.958 176.117 0.413 0.000 1.032 152 I CA -1.132 60.282 61.300 0.191 0.000 1.073 152 I CB 1.751 39.721 38.000 -0.050 0.000 1.251 152 I HN 0.247 nan 8.210 nan 0.000 0.426 153 M N 3.881 123.657 119.600 0.292 0.000 2.336 153 M HA 0.420 5.012 4.480 0.187 0.000 0.342 153 M C 0.618 177.066 176.300 0.246 0.000 1.128 153 M CA -0.513 54.988 55.300 0.335 0.000 1.016 153 M CB 1.854 34.525 32.600 0.118 0.000 1.665 153 M HN 0.595 nan 8.290 nan 0.000 0.445 154 H N 3.818 122.992 119.070 0.173 0.000 2.333 154 H HA 0.065 4.735 4.556 0.189 0.000 0.302 154 H C 0.416 175.685 175.328 -0.098 0.000 1.075 154 H CA 2.260 58.267 56.048 -0.068 0.000 1.348 154 H CB 0.419 29.977 29.762 -0.340 0.000 1.393 154 H HN 0.924 nan 8.280 nan 0.000 0.509 155 R N -0.348 120.223 120.500 0.119 0.000 3.994 155 R HA -0.185 4.267 4.340 0.187 0.000 0.403 155 R C -0.520 175.805 176.300 0.043 0.000 1.126 155 R CA 1.131 57.258 56.100 0.045 0.000 1.143 155 R CB -1.691 28.613 30.300 0.008 0.000 1.695 155 R HN 0.347 nan 8.270 nan 0.000 0.555 156 D N 0.093 120.607 120.400 0.190 0.000 3.007 156 D HA 0.153 4.905 4.640 0.187 0.000 0.363 156 D C -0.694 175.610 176.300 0.006 0.000 1.474 156 D CA -0.150 53.900 54.000 0.083 0.000 0.767 156 D CB 0.792 41.583 40.800 -0.016 0.000 1.227 156 D HN -0.019 nan 8.370 nan 0.000 0.471 157 V N 2.618 122.463 119.914 -0.115 0.000 2.485 157 V HA 0.263 4.495 4.120 0.187 0.000 0.287 157 V C 0.461 176.268 176.094 -0.479 0.000 1.022 157 V CA 0.587 62.659 62.300 -0.379 0.000 1.067 157 V CB 0.358 32.000 31.823 -0.302 0.000 0.967 157 V HN 0.320 nan 8.190 nan 0.000 0.479 158 K N 3.988 124.007 120.400 -0.636 0.000 2.642 158 K HA 0.453 4.885 4.320 0.187 0.000 0.290 158 K C -2.974 173.184 176.600 -0.736 0.000 1.006 158 K CA -1.533 54.119 56.287 -1.058 0.000 0.869 158 K CB 1.349 33.194 32.500 -1.092 0.000 1.499 158 K HN 0.067 nan 8.250 nan 0.000 0.403 159 P HA -0.215 nan 4.420 nan 0.000 0.216 159 P C 1.050 177.928 177.300 -0.705 0.000 1.153 159 P CA 1.622 64.227 63.100 -0.825 0.000 0.858 159 P CB -0.091 30.644 31.700 -1.608 0.000 0.789 160 H N -0.729 117.919 119.070 -0.703 0.000 2.421 160 H HA -0.056 4.613 4.556 0.187 0.000 0.298 160 H C 1.374 176.558 175.328 -0.239 0.000 1.087 160 H CA 1.608 57.484 56.048 -0.286 0.000 1.330 160 H CB -0.411 29.271 29.762 -0.133 0.000 1.388 160 H HN -0.030 nan 8.280 nan 0.000 0.526 161 N N -0.035 118.475 118.700 -0.316 0.000 2.461 161 N HA 0.005 4.857 4.740 0.187 0.000 0.188 161 N C -0.631 174.669 175.510 -0.350 0.000 1.134 161 N CA 0.307 53.162 53.050 -0.325 0.000 0.878 161 N CB 0.735 39.063 38.487 -0.265 0.000 0.972 161 N HN 0.105 nan 8.380 nan 0.000 0.456 162 V N 2.487 122.201 119.914 -0.334 0.000 2.239 162 V HA 0.262 4.494 4.120 0.187 0.000 0.267 162 V C -0.015 175.948 176.094 -0.218 0.000 1.056 162 V CA -0.411 61.735 62.300 -0.257 0.000 0.830 162 V CB 0.722 32.410 31.823 -0.226 0.000 1.090 162 V HN 0.078 nan 8.190 nan 0.000 0.459 163 M N 5.473 124.948 119.600 -0.209 0.000 2.143 163 M HA 0.448 5.040 4.480 0.187 0.000 0.348 163 M C -0.448 175.775 176.300 -0.130 0.000 1.375 163 M CA 0.229 55.421 55.300 -0.181 0.000 1.124 163 M CB 0.666 33.150 32.600 -0.193 0.000 1.669 163 M HN 0.355 nan 8.290 nan 0.000 0.469 164 I N 2.663 123.157 120.570 -0.127 0.000 2.389 164 I HA 0.180 4.462 4.170 0.187 0.000 0.288 164 I C 0.058 176.157 176.117 -0.030 0.000 0.999 164 I CA -0.688 60.533 61.300 -0.132 0.000 1.129 164 I CB 1.806 39.599 38.000 -0.345 0.000 1.288 164 I HN 0.451 nan 8.210 nan 0.000 0.444 165 D N 5.162 125.593 120.400 0.052 0.000 2.441 165 D HA 0.046 4.798 4.640 0.187 0.000 0.221 165 D C 0.912 177.326 176.300 0.190 0.000 1.156 165 D CA 0.090 54.161 54.000 0.117 0.000 0.896 165 D CB 0.528 41.424 40.800 0.159 0.000 1.028 165 D HN 0.461 nan 8.370 nan 0.000 0.509 166 H N 3.264 122.363 119.070 0.050 0.000 2.389 166 H HA -0.038 4.629 4.556 0.185 0.000 0.299 166 H C 1.555 176.909 175.328 0.043 0.000 1.081 166 H CA 1.825 57.933 56.048 0.100 0.000 1.345 166 H CB 0.333 30.139 29.762 0.074 0.000 1.393 166 H HN 0.577 nan 8.280 nan 0.000 0.520 167 E N -0.448 119.700 120.200 -0.086 0.000 2.114 167 E HA -0.247 4.215 4.350 0.187 0.000 0.199 167 E C 0.852 177.212 176.600 -0.400 0.000 1.008 167 E CA 1.740 57.946 56.400 -0.323 0.000 0.810 167 E CB -0.057 29.381 29.700 -0.436 0.000 0.739 167 E HN 0.748 nan 8.360 nan 0.000 0.456 168 H N -1.231 117.861 119.070 0.036 0.000 2.594 168 H HA 0.336 5.003 4.556 0.185 0.000 0.279 168 H C -0.231 175.152 175.328 0.090 0.000 1.042 168 H CA -0.100 55.976 56.048 0.046 0.000 1.177 168 H CB 0.483 30.281 29.762 0.059 0.000 1.524 168 H HN 0.043 nan 8.280 nan 0.000 0.537 169 R N 0.820 121.444 120.500 0.207 0.000 3.416 169 R HA -0.209 4.243 4.340 0.187 0.000 0.263 169 R C -0.347 176.225 176.300 0.453 0.000 1.053 169 R CA 0.522 56.821 56.100 0.331 0.000 0.705 169 R CB -1.464 28.848 30.300 0.020 0.000 1.124 169 R HN 0.364 nan 8.270 nan 0.000 0.444 170 K N 1.231 121.852 120.400 0.368 0.000 2.244 170 K HA 0.555 4.987 4.320 0.187 0.000 0.260 170 K C -0.903 175.827 176.600 0.217 0.000 0.951 170 K CA -0.738 55.710 56.287 0.269 0.000 0.826 170 K CB 1.226 33.837 32.500 0.185 0.000 1.108 170 K HN 0.170 nan 8.250 nan 0.000 0.433 171 L N 3.856 125.184 121.223 0.176 0.000 2.365 171 L HA 0.622 5.074 4.340 0.187 0.000 0.273 171 L C -1.288 175.598 176.870 0.026 0.000 1.000 171 L CA -0.659 54.229 54.840 0.079 0.000 0.819 171 L CB 1.447 43.578 42.059 0.120 0.000 1.284 171 L HN 0.669 nan 8.230 nan 0.000 0.418 172 R N 4.532 125.021 120.500 -0.020 0.000 2.532 172 R HA 0.424 4.876 4.340 0.187 0.000 0.297 172 R C -1.451 174.821 176.300 -0.048 0.000 0.984 172 R CA -0.881 55.210 56.100 -0.014 0.000 0.884 172 R CB 1.962 32.256 30.300 -0.010 0.000 1.182 172 R HN 0.525 nan 8.270 nan 0.000 0.442 173 L N 5.439 126.665 121.223 0.004 0.000 2.315 173 L HA 0.398 4.850 4.340 0.187 0.000 0.283 173 L C 0.070 176.975 176.870 0.058 0.000 1.089 173 L CA -0.030 54.778 54.840 -0.054 0.000 0.833 173 L CB 0.004 42.038 42.059 -0.042 0.000 1.170 173 L HN 0.651 nan 8.230 nan 0.000 0.442 174 I N 0.829 121.316 120.570 -0.138 0.000 3.217 174 I HA 0.614 4.896 4.170 0.187 0.000 0.308 174 I C -0.337 175.620 176.117 -0.267 0.000 1.091 174 I CA -0.932 60.284 61.300 -0.139 0.000 1.013 174 I CB 1.243 39.097 38.000 -0.243 0.000 1.250 174 I HN 0.576 nan 8.210 nan 0.000 0.496 175 D N 1.671 121.941 120.400 -0.216 0.000 3.508 175 D HA -0.220 4.532 4.640 0.187 0.000 0.232 175 D C -0.818 175.267 176.300 -0.359 0.000 1.131 175 D CA 0.767 54.659 54.000 -0.180 0.000 1.040 175 D CB -0.592 40.139 40.800 -0.114 0.000 0.879 175 D HN 0.675 nan 8.370 nan 0.000 0.407 176 W N 1.428 122.636 121.300 -0.153 0.000 3.400 176 W HA 0.430 5.198 4.660 0.180 0.000 0.347 176 W C 2.214 178.599 176.519 -0.222 0.000 1.218 176 W CA 0.063 57.252 57.345 -0.260 0.000 1.837 176 W CB 0.127 29.501 29.460 -0.144 0.000 1.067 176 W HN 0.469 nan 8.180 nan 0.000 0.701 177 G N 0.184 108.960 108.800 -0.040 0.000 2.470 177 G HA2 -0.178 3.894 3.960 0.187 0.000 0.220 177 G HA3 -0.178 3.894 3.960 0.187 0.000 0.220 177 G C 1.257 176.091 174.900 -0.109 0.000 1.121 177 G CA 0.595 45.665 45.100 -0.051 0.000 0.766 177 G HN 0.295 nan 8.290 nan 0.000 0.553 178 L N 0.324 121.454 121.223 -0.154 0.000 2.640 178 L HA 0.368 4.820 4.340 0.187 0.000 0.230 178 L C 1.690 178.479 176.870 -0.134 0.000 1.123 178 L CA -0.427 54.336 54.840 -0.127 0.000 0.900 178 L CB 0.067 42.064 42.059 -0.104 0.000 1.146 178 L HN 0.198 nan 8.230 nan 0.000 0.484 179 A N 0.707 123.422 122.820 -0.174 0.000 2.466 179 A HA 0.281 4.713 4.320 0.187 0.000 0.238 179 A C -0.069 177.459 177.584 -0.094 0.000 1.074 179 A CA 0.355 52.328 52.037 -0.107 0.000 0.774 179 A CB 0.539 19.569 19.000 0.050 0.000 1.015 179 A HN 0.225 nan 8.150 nan 0.000 0.498 180 E N -0.183 119.969 120.200 -0.081 0.000 2.408 180 E HA 0.598 5.060 4.350 0.187 0.000 0.275 180 E C -1.647 174.909 176.600 -0.073 0.000 0.935 180 E CA -0.639 55.741 56.400 -0.034 0.000 0.775 180 E CB 0.793 30.535 29.700 0.069 0.000 1.277 180 E HN 0.383 nan 8.360 nan 0.000 0.455 181 F N 2.390 122.445 119.950 0.175 0.000 2.467 181 F HA 0.217 4.856 4.527 0.188 0.000 0.362 181 F C -0.000 175.820 175.800 0.034 0.000 1.090 181 F CA -0.209 57.868 58.000 0.129 0.000 1.202 181 F CB 0.470 39.592 39.000 0.203 0.000 1.113 181 F HN 0.360 nan 8.300 nan 0.000 0.541 182 Y N 4.020 124.303 120.300 -0.028 0.000 2.393 182 Y HA 0.290 4.955 4.550 0.191 0.000 0.338 182 Y C -0.798 174.947 175.900 -0.259 0.000 1.029 182 Y CA -0.661 57.336 58.100 -0.171 0.000 1.239 182 Y CB -0.129 38.035 38.460 -0.493 0.000 1.170 182 Y HN 0.521 nan 8.280 nan 0.000 0.515 183 H N 6.704 125.368 119.070 -0.677 0.000 2.609 183 H HA 0.355 5.024 4.556 0.189 0.000 0.344 183 H C -2.501 172.275 175.328 -0.919 0.000 1.040 183 H CA -2.272 53.355 56.048 -0.703 0.000 1.216 183 H CB 1.285 30.780 29.762 -0.445 0.000 1.529 183 H HN 0.539 nan 8.280 nan 0.000 0.519 184 P HA -0.018 nan 4.420 nan 0.000 0.262 184 P C 1.016 178.211 177.300 -0.174 0.000 1.182 184 P CA 1.376 64.304 63.100 -0.286 0.000 0.761 184 P CB 0.545 32.196 31.700 -0.080 0.000 0.795 185 G N 1.758 110.507 108.800 -0.084 0.000 2.179 185 G HA2 -0.306 3.766 3.960 0.187 0.000 0.260 185 G HA3 -0.306 3.766 3.960 0.187 0.000 0.260 185 G C 0.272 175.067 174.900 -0.175 0.000 0.977 185 G CA 0.022 45.069 45.100 -0.089 0.000 0.641 185 G HN 0.652 nan 8.290 nan 0.000 0.533 186 Q N 0.862 120.509 119.800 -0.256 0.000 2.314 186 Q HA 0.455 4.907 4.340 0.187 0.000 0.258 186 Q C -0.074 175.588 176.000 -0.563 0.000 0.954 186 Q CA -0.056 55.473 55.803 -0.458 0.000 0.890 186 Q CB 0.325 28.690 28.738 -0.621 0.000 1.210 186 Q HN 0.545 nan 8.270 nan 0.000 0.410 187 E N 3.094 122.969 120.200 -0.542 0.000 2.174 187 E HA 0.194 4.656 4.350 0.187 0.000 0.282 187 E C -1.318 174.950 176.600 -0.554 0.000 0.992 187 E CA -0.278 55.856 56.400 -0.443 0.000 0.803 187 E CB 0.879 30.413 29.700 -0.276 0.000 1.090 187 E HN 0.474 nan 8.360 nan 0.000 0.396 188 Y N 1.144 121.262 120.300 -0.302 0.000 2.567 188 Y HA 0.170 4.833 4.550 0.189 0.000 0.333 188 Y C 0.609 176.487 175.900 -0.037 0.000 1.106 188 Y CA -1.123 56.833 58.100 -0.240 0.000 1.157 188 Y CB 0.921 39.038 38.460 -0.571 0.000 1.277 188 Y HN 0.444 nan 8.280 nan 0.000 0.490 189 N N 0.343 119.183 118.700 0.232 0.000 2.483 189 N HA 0.045 4.897 4.740 0.187 0.000 0.264 189 N C 0.514 176.197 175.510 0.288 0.000 1.197 189 N CA 0.024 53.193 53.050 0.197 0.000 0.927 189 N CB 1.242 39.821 38.487 0.154 0.000 1.065 189 N HN 0.559 nan 8.380 nan 0.000 0.461 190 V N 1.406 121.438 119.914 0.197 0.000 3.406 190 V HA 0.257 4.489 4.120 0.187 0.000 0.263 190 V C 1.251 177.375 176.094 0.050 0.000 1.172 190 V CA 0.564 62.946 62.300 0.137 0.000 1.140 190 V CB -0.633 31.244 31.823 0.090 0.000 0.784 190 V HN 0.520 nan 8.190 nan 0.000 0.467 191 R N 2.276 122.816 120.500 0.067 0.000 4.556 191 R HA 0.425 4.877 4.340 0.187 0.000 0.197 191 R C -0.327 176.003 176.300 0.049 0.000 1.791 191 R CA 0.374 56.498 56.100 0.041 0.000 1.526 191 R CB -0.771 29.560 30.300 0.051 0.000 1.410 191 R HN 0.662 nan 8.270 nan 0.000 0.826 192 V N -2.160 117.768 119.914 0.023 0.000 3.156 192 V HA 0.970 5.202 4.120 0.187 0.000 0.311 192 V C 0.157 176.244 176.094 -0.012 0.000 1.208 192 V CA -0.911 61.400 62.300 0.018 0.000 1.063 192 V CB 1.070 32.914 31.823 0.035 0.000 1.098 192 V HN 0.587 nan 8.190 nan 0.000 0.452 193 A N 0.505 123.322 122.820 -0.004 0.000 6.647 193 A HA 0.055 4.487 4.320 0.187 0.000 0.236 193 A C 0.214 177.812 177.584 0.023 0.000 2.220 193 A CA 0.641 52.689 52.037 0.017 0.000 0.695 193 A CB -2.358 16.663 19.000 0.036 0.000 0.942 193 A HN 2.267 nan 8.150 nan 0.000 0.371 194 S N -0.660 115.081 115.700 0.068 0.000 2.537 194 S HA 0.594 5.176 4.470 0.187 0.000 0.301 194 S C 1.241 175.868 174.600 0.046 0.000 1.092 194 S CA 0.010 58.238 58.200 0.046 0.000 1.048 194 S CB 1.725 64.964 63.200 0.065 0.000 1.053 194 S HN 0.917 nan 8.310 nan 0.000 0.501 195 R N 0.742 121.160 120.500 -0.136 0.000 2.162 195 R HA -0.244 4.208 4.340 0.187 0.000 0.245 195 R C 0.999 177.228 176.300 -0.119 0.000 1.129 195 R CA 2.251 58.226 56.100 -0.209 0.000 0.940 195 R CB -0.568 29.489 30.300 -0.405 0.000 0.875 195 R HN 0.758 nan 8.270 nan 0.000 0.437 196 Y N -1.176 119.104 120.300 -0.034 0.000 2.574 196 Y HA -0.076 4.585 4.550 0.185 0.000 0.294 196 Y C 1.337 176.947 175.900 -0.482 0.000 1.142 196 Y CA 0.622 58.533 58.100 -0.316 0.000 1.314 196 Y CB -0.091 38.011 38.460 -0.596 0.000 0.991 196 Y HN 0.101 nan 8.280 nan 0.000 0.555 197 F N -0.672 119.417 119.950 0.232 0.000 2.682 197 F HA 0.252 4.889 4.527 0.185 0.000 0.308 197 F C 0.681 176.628 175.800 0.245 0.000 1.093 197 F CA -0.870 57.274 58.000 0.240 0.000 1.244 197 F CB 0.050 39.117 39.000 0.112 0.000 1.052 197 F HN -0.352 nan 8.300 nan 0.000 0.573 198 K N 1.378 121.909 120.400 0.219 0.000 2.412 198 K HA 0.304 4.736 4.320 0.187 0.000 0.281 198 K C 0.820 177.337 176.600 -0.139 0.000 1.027 198 K CA -0.163 56.145 56.287 0.035 0.000 0.989 198 K CB 0.522 32.991 32.500 -0.051 0.000 0.935 198 K HN 0.209 nan 8.250 nan 0.000 0.475 199 G N 3.505 112.119 108.800 -0.309 0.000 2.527 199 G HA2 0.063 4.135 3.960 0.187 0.000 0.248 199 G HA3 0.063 4.135 3.960 0.187 0.000 0.248 199 G C -1.673 172.794 174.900 -0.722 0.000 1.231 199 G CA -1.317 43.289 45.100 -0.823 0.000 0.838 199 G HN 0.376 nan 8.290 nan 0.000 0.570 200 P HA -0.185 nan 4.420 nan 0.000 0.217 200 P C 1.918 179.125 177.300 -0.154 0.000 1.151 200 P CA 1.606 64.418 63.100 -0.479 0.000 0.849 200 P CB 0.183 31.603 31.700 -0.465 0.000 0.787 201 E N 0.395 120.526 120.200 -0.114 0.000 2.085 201 E HA -0.184 4.278 4.350 0.187 0.000 0.194 201 E C 1.970 178.553 176.600 -0.028 0.000 0.994 201 E CA 1.352 57.773 56.400 0.035 0.000 0.801 201 E CB -1.445 28.250 29.700 -0.008 0.000 0.743 201 E HN 0.288 nan 8.360 nan 0.000 0.453 202 L N 0.294 121.413 121.223 -0.172 0.000 2.056 202 L HA -0.077 4.375 4.340 0.187 0.000 0.207 202 L C 2.825 179.653 176.870 -0.071 0.000 1.078 202 L CA 0.876 55.631 54.840 -0.142 0.000 0.749 202 L CB -0.505 41.428 42.059 -0.210 0.000 0.901 202 L HN 0.046 nan 8.230 nan 0.000 0.433 203 L N -0.087 121.076 121.223 -0.100 0.000 2.395 203 L HA -0.058 4.394 4.340 0.187 0.000 0.218 203 L C 2.010 178.885 176.870 0.008 0.000 1.130 203 L CA 0.347 55.153 54.840 -0.057 0.000 0.826 203 L CB -0.242 41.756 42.059 -0.103 0.000 0.941 203 L HN 0.252 nan 8.230 nan 0.000 0.451 204 V N -5.275 114.634 119.914 -0.008 0.000 3.621 204 V HA 0.211 4.444 4.120 0.187 0.000 0.285 204 V C 0.520 176.656 176.094 0.070 0.000 1.346 204 V CA 0.125 62.428 62.300 0.004 0.000 1.104 204 V CB 0.035 31.816 31.823 -0.070 0.000 0.913 204 V HN 0.404 nan 8.190 nan 0.000 0.432 205 D N -0.131 120.318 120.400 0.083 0.000 2.835 205 D HA -0.261 4.491 4.640 0.187 0.000 0.230 205 D C -0.552 175.817 176.300 0.115 0.000 1.130 205 D CA 0.741 54.797 54.000 0.094 0.000 0.738 205 D CB -1.920 38.940 40.800 0.101 0.000 1.090 205 D HN 0.818 nan 8.370 nan 0.000 0.433 206 Y N 0.949 121.249 120.300 0.001 0.000 2.425 206 Y HA 0.379 5.040 4.550 0.186 0.000 0.347 206 Y C 1.512 177.469 175.900 0.095 0.000 0.976 206 Y CA 0.053 58.149 58.100 -0.007 0.000 1.190 206 Y CB 0.734 39.130 38.460 -0.106 0.000 1.136 206 Y HN 0.034 nan 8.280 nan 0.000 0.517 207 Q N 4.075 123.652 119.800 -0.371 0.000 2.398 207 Q HA 0.037 4.489 4.340 0.187 0.000 0.204 207 Q C 0.631 176.441 176.000 -0.317 0.000 0.932 207 Q CA 0.472 56.171 55.803 -0.174 0.000 0.916 207 Q CB 0.401 29.038 28.738 -0.168 0.000 1.024 207 Q HN 0.720 nan 8.270 nan 0.000 0.504 208 M N 1.948 121.170 119.600 -0.630 0.000 3.652 208 M HA 0.147 4.739 4.480 0.187 0.000 0.208 208 M C -1.080 175.195 176.300 -0.041 0.000 1.307 208 M CA -0.454 54.657 55.300 -0.314 0.000 1.524 208 M CB 0.091 32.531 32.600 -0.266 0.000 1.067 208 M HN 0.027 nan 8.290 nan 0.000 0.590 209 Y N -1.168 119.134 120.300 0.004 0.000 2.518 209 Y HA 0.828 5.489 4.550 0.185 0.000 0.332 209 Y C -0.358 175.480 175.900 -0.102 0.000 1.276 209 Y CA -1.094 56.935 58.100 -0.118 0.000 1.418 209 Y CB 0.374 38.731 38.460 -0.171 0.000 1.527 209 Y HN 0.476 nan 8.280 nan 0.000 0.549 210 D N -2.917 117.502 120.400 0.032 0.000 3.057 210 D HA 0.180 4.932 4.640 0.187 0.000 0.328 210 D C 0.235 176.333 176.300 -0.336 0.000 1.317 210 D CA -0.829 52.927 54.000 -0.408 0.000 0.973 210 D CB 0.128 40.483 40.800 -0.742 0.000 1.424 210 D HN 0.447 nan 8.370 nan 0.000 0.569 211 Y N 0.175 120.236 120.300 -0.399 0.000 2.228 211 Y HA -0.209 4.458 4.550 0.194 0.000 0.285 211 Y C 2.668 178.391 175.900 -0.296 0.000 1.178 211 Y CA 1.519 59.292 58.100 -0.544 0.000 1.202 211 Y CB -0.704 37.156 38.460 -1.000 0.000 0.974 211 Y HN 0.405 nan 8.280 nan 0.000 0.527 212 S N 0.267 115.971 115.700 0.007 0.000 2.440 212 S HA -0.223 4.359 4.470 0.187 0.000 0.238 212 S C 1.891 176.564 174.600 0.120 0.000 1.010 212 S CA 1.139 59.398 58.200 0.099 0.000 0.972 212 S CB -0.846 62.444 63.200 0.150 0.000 0.774 212 S HN 0.447 nan 8.310 nan 0.000 0.501 213 L N 2.710 123.971 121.223 0.063 0.000 2.013 213 L HA -0.159 4.293 4.340 0.187 0.000 0.212 213 L C 1.631 178.576 176.870 0.124 0.000 1.073 213 L CA 2.204 57.063 54.840 0.032 0.000 0.753 213 L CB -0.995 40.989 42.059 -0.125 0.000 0.890 213 L HN 0.113 nan 8.230 nan 0.000 0.432 214 D N -0.861 119.627 120.400 0.146 0.000 2.178 214 D HA -0.169 4.583 4.640 0.187 0.000 0.201 214 D C 2.153 178.539 176.300 0.145 0.000 0.980 214 D CA 1.252 55.352 54.000 0.167 0.000 0.842 214 D CB -0.100 40.870 40.800 0.283 0.000 0.948 214 D HN 0.370 nan 8.370 nan 0.000 0.472 215 M N -0.795 118.905 119.600 0.166 0.000 2.254 215 M HA -0.079 4.513 4.480 0.187 0.000 0.265 215 M C 2.095 178.428 176.300 0.056 0.000 1.066 215 M CA 0.549 55.909 55.300 0.100 0.000 1.123 215 M CB -1.070 31.598 32.600 0.112 0.000 1.388 215 M HN 0.289 nan 8.290 nan 0.000 0.425 216 W N 1.556 122.845 121.300 -0.018 0.000 2.355 216 W HA -0.176 4.597 4.660 0.189 0.000 0.309 216 W C 1.964 178.494 176.519 0.018 0.000 1.206 216 W CA 1.873 59.203 57.345 -0.025 0.000 1.284 216 W CB -0.445 28.996 29.460 -0.031 0.000 1.145 216 W HN 0.207 nan 8.180 nan 0.000 0.502 217 S N 1.407 117.248 115.700 0.235 0.000 2.370 217 S HA -0.249 4.333 4.470 0.187 0.000 0.226 217 S C 1.735 176.368 174.600 0.055 0.000 1.033 217 S CA 1.643 59.980 58.200 0.227 0.000 1.011 217 S CB -0.911 62.406 63.200 0.194 0.000 0.852 217 S HN 0.276 nan 8.310 nan 0.000 0.457 218 L N 2.078 123.271 121.223 -0.049 0.000 2.046 218 L HA 0.017 4.469 4.340 0.187 0.000 0.208 218 L C 2.274 179.001 176.870 -0.239 0.000 1.077 218 L CA 1.912 56.679 54.840 -0.121 0.000 0.747 218 L CB -1.253 40.745 42.059 -0.101 0.000 0.896 218 L HN 0.309 nan 8.230 nan 0.000 0.432 219 G N -1.332 107.249 108.800 -0.365 0.000 2.440 219 G HA2 -0.280 3.792 3.960 0.187 0.000 0.218 219 G HA3 -0.280 3.792 3.960 0.187 0.000 0.218 219 G C 1.591 176.164 174.900 -0.545 0.000 1.154 219 G CA 1.017 45.773 45.100 -0.573 0.000 0.767 219 G HN 0.538 nan 8.290 nan 0.000 0.552 220 C N 0.440 119.493 119.300 -0.411 0.000 2.429 220 C HA 0.009 4.581 4.460 0.187 0.000 0.277 220 C C 3.010 177.939 174.990 -0.101 0.000 1.262 220 C CA 1.099 59.974 59.018 -0.237 0.000 1.733 220 C CB -0.893 26.826 27.740 -0.034 0.000 2.010 220 C HN 0.471 nan 8.230 nan 0.000 0.483 221 M N -0.107 119.519 119.600 0.044 0.000 2.080 221 M HA -0.175 4.417 4.480 0.187 0.000 0.260 221 M C 2.233 178.435 176.300 -0.164 0.000 1.068 221 M CA 1.643 56.970 55.300 0.045 0.000 1.109 221 M CB -0.638 31.957 32.600 -0.008 0.000 1.342 221 M HN 0.331 nan 8.290 nan 0.000 0.405 222 L N 0.763 121.806 121.223 -0.300 0.000 2.012 222 L HA -0.140 4.312 4.340 0.187 0.000 0.210 222 L C 2.583 179.108 176.870 -0.574 0.000 1.073 222 L CA 2.261 56.849 54.840 -0.421 0.000 0.748 222 L CB -0.929 40.811 42.059 -0.532 0.000 0.891 222 L HN 0.232 nan 8.230 nan 0.000 0.431 223 A N -0.887 121.510 122.820 -0.705 0.000 1.908 223 A HA -0.264 4.168 4.320 0.187 0.000 0.218 223 A C 2.513 179.767 177.584 -0.549 0.000 1.181 223 A CA 2.394 53.868 52.037 -0.939 0.000 0.627 223 A CB -1.277 16.870 19.000 -1.420 0.000 0.818 223 A HN 0.690 nan 8.150 nan 0.000 0.445 224 S N -0.521 115.015 115.700 -0.274 0.000 2.382 224 S HA -0.186 4.396 4.470 0.187 0.000 0.228 224 S C 2.014 176.595 174.600 -0.030 0.000 1.027 224 S CA 1.826 60.022 58.200 -0.005 0.000 0.991 224 S CB -0.559 62.715 63.200 0.123 0.000 0.823 224 S HN 0.526 nan 8.310 nan 0.000 0.469 225 M N 1.399 120.884 119.600 -0.191 0.000 2.134 225 M HA 0.162 4.754 4.480 0.187 0.000 0.262 225 M C 2.461 178.604 176.300 -0.262 0.000 1.076 225 M CA 1.615 56.767 55.300 -0.247 0.000 1.143 225 M CB -0.608 31.770 32.600 -0.370 0.000 1.346 225 M HN 0.517 nan 8.290 nan 0.000 0.421 226 I N -2.731 117.575 120.570 -0.439 0.000 2.546 226 I HA -0.113 4.169 4.170 0.187 0.000 0.255 226 I C 1.256 177.087 176.117 -0.476 0.000 1.163 226 I CA 1.335 62.311 61.300 -0.540 0.000 1.457 226 I CB -0.325 37.215 38.000 -0.766 0.000 1.092 226 I HN 0.048 nan 8.210 nan 0.000 0.434 227 F N 1.550 121.391 119.950 -0.181 0.000 2.749 227 F HA 0.382 5.024 4.527 0.192 0.000 0.300 227 F C 0.759 176.566 175.800 0.012 0.000 1.103 227 F CA -0.632 57.314 58.000 -0.090 0.000 1.342 227 F CB -0.201 38.795 39.000 -0.007 0.000 1.098 227 F HN -0.011 nan 8.300 nan 0.000 0.586 228 R N 1.318 121.908 120.500 0.150 0.000 3.267 228 R HA -0.225 4.227 4.340 0.187 0.000 0.254 228 R C -0.119 176.321 176.300 0.232 0.000 0.993 228 R CA 0.427 56.634 56.100 0.179 0.000 0.670 228 R CB -1.780 28.636 30.300 0.193 0.000 1.125 228 R HN 0.375 nan 8.270 nan 0.000 0.434 229 K N 1.036 121.578 120.400 0.238 0.000 2.690 229 K HA 0.153 4.585 4.320 0.187 0.000 0.243 229 K C -0.961 175.736 176.600 0.162 0.000 0.982 229 K CA -0.391 56.024 56.287 0.214 0.000 0.955 229 K CB 1.228 33.888 32.500 0.266 0.000 1.185 229 K HN 0.079 nan 8.250 nan 0.000 0.467 230 E N 6.304 126.576 120.200 0.121 0.000 2.186 230 E HA 0.316 4.778 4.350 0.187 0.000 0.255 230 E C -2.390 174.185 176.600 -0.043 0.000 0.881 230 E CA -1.820 54.642 56.400 0.102 0.000 0.752 230 E CB 1.473 31.302 29.700 0.214 0.000 1.176 230 E HN 0.506 nan 8.360 nan 0.000 0.421 231 P HA 0.174 nan 4.420 nan 0.000 0.278 231 P C 0.468 177.625 177.300 -0.238 0.000 1.266 231 P CA -0.500 62.409 63.100 -0.317 0.000 0.807 231 P CB 0.794 32.016 31.700 -0.797 0.000 1.094 232 F N 0.238 119.964 119.950 -0.373 0.000 2.149 232 F HA 0.146 4.789 4.527 0.192 0.000 0.294 232 F C 0.650 176.160 175.800 -0.483 0.000 1.095 232 F CA 0.699 58.423 58.000 -0.460 0.000 1.276 232 F CB -0.206 38.390 39.000 -0.672 0.000 1.023 232 F HN 0.010 nan 8.300 nan 0.000 0.480 233 F N 0.492 120.326 119.950 -0.193 0.000 2.313 233 F HA 0.227 4.864 4.527 0.184 0.000 0.369 233 F C -0.050 175.653 175.800 -0.160 0.000 1.109 233 F CA -0.595 57.292 58.000 -0.187 0.000 1.132 233 F CB -0.156 38.843 39.000 -0.002 0.000 1.291 233 F HN -0.038 nan 8.300 nan 0.000 0.496 234 H N 2.259 121.252 119.070 -0.128 0.000 2.565 234 H HA 0.423 5.092 4.556 0.188 0.000 0.231 234 H C 0.695 175.970 175.328 -0.088 0.000 1.692 234 H CA -0.586 55.319 56.048 -0.239 0.000 1.269 234 H CB 0.056 29.641 29.762 -0.295 0.000 1.615 234 H HN 0.792 nan 8.280 nan 0.000 0.554 235 G N 0.486 109.446 108.800 0.267 0.000 2.503 235 G HA2 -0.027 4.045 3.960 0.187 0.000 0.257 235 G HA3 -0.027 4.045 3.960 0.187 0.000 0.257 235 G C 0.070 175.064 174.900 0.157 0.000 1.214 235 G CA -0.430 44.727 45.100 0.094 0.000 0.839 235 G HN 0.772 nan 8.290 nan 0.000 0.559 236 H N -0.294 118.892 119.070 0.194 0.000 2.512 236 H HA 0.156 4.825 4.556 0.187 0.000 0.279 236 H C 0.227 175.623 175.328 0.114 0.000 0.999 236 H CA 0.836 56.976 56.048 0.153 0.000 1.283 236 H CB 0.432 30.251 29.762 0.096 0.000 1.421 236 H HN 0.712 nan 8.280 nan 0.000 0.554 237 D N -2.278 118.230 120.400 0.180 0.000 2.768 237 D HA 0.044 4.796 4.640 0.187 0.000 0.327 237 D C 0.086 176.380 176.300 -0.010 0.000 1.302 237 D CA -0.798 53.250 54.000 0.081 0.000 0.897 237 D CB 0.147 41.022 40.800 0.126 0.000 1.420 237 D HN -0.268 nan 8.370 nan 0.000 0.494 238 N N -1.098 117.493 118.700 -0.182 0.000 2.381 238 N HA -0.039 4.813 4.740 0.187 0.000 0.182 238 N C 1.124 176.477 175.510 -0.262 0.000 1.025 238 N CA 1.023 53.898 53.050 -0.291 0.000 0.888 238 N CB -0.332 37.892 38.487 -0.438 0.000 0.965 238 N HN 0.441 nan 8.380 nan 0.000 0.438 239 Y N 0.473 120.821 120.300 0.080 0.000 2.201 239 Y HA -0.026 4.637 4.550 0.187 0.000 0.292 239 Y C 2.212 178.229 175.900 0.196 0.000 1.119 239 Y CA 0.627 58.779 58.100 0.086 0.000 1.127 239 Y CB -0.381 37.937 38.460 -0.237 0.000 1.019 239 Y HN -0.020 nan 8.280 nan 0.000 0.514 240 D N 0.100 120.651 120.400 0.251 0.000 2.221 240 D HA -0.217 4.535 4.640 0.187 0.000 0.204 240 D C 2.053 178.422 176.300 0.114 0.000 0.982 240 D CA 1.055 55.158 54.000 0.171 0.000 0.857 240 D CB -0.009 40.865 40.800 0.124 0.000 0.934 240 D HN 0.177 nan 8.370 nan 0.000 0.475 241 Q N -0.308 119.552 119.800 0.099 0.000 2.084 241 Q HA -0.102 4.350 4.340 0.187 0.000 0.202 241 Q C 1.935 177.951 176.000 0.026 0.000 0.978 241 Q CA 1.064 56.905 55.803 0.063 0.000 0.844 241 Q CB -0.541 28.218 28.738 0.036 0.000 0.898 241 Q HN 0.403 nan 8.270 nan 0.000 0.426 242 L N -0.742 120.526 121.223 0.074 0.000 2.093 242 L HA -0.079 4.373 4.340 0.187 0.000 0.208 242 L C 2.045 178.925 176.870 0.018 0.000 1.085 242 L CA 1.328 56.167 54.840 -0.001 0.000 0.755 242 L CB -0.552 41.472 42.059 -0.058 0.000 0.904 242 L HN 0.148 nan 8.230 nan 0.000 0.435 243 V N -0.171 119.820 119.914 0.128 0.000 2.343 243 V HA -0.249 3.983 4.120 0.187 0.000 0.247 243 V C 2.780 178.877 176.094 0.005 0.000 1.051 243 V CA 1.533 63.896 62.300 0.105 0.000 1.036 243 V CB -0.838 31.089 31.823 0.172 0.000 0.654 243 V HN 0.412 nan 8.190 nan 0.000 0.451 244 R N -0.010 120.493 120.500 0.005 0.000 2.081 244 R HA -0.053 4.399 4.340 0.187 0.000 0.235 244 R C 2.163 178.464 176.300 0.001 0.000 1.131 244 R CA 1.583 57.686 56.100 0.006 0.000 0.960 244 R CB -0.924 29.410 30.300 0.058 0.000 0.856 244 R HN 0.471 nan 8.270 nan 0.000 0.436 245 I N 0.727 121.198 120.570 -0.164 0.000 2.226 245 I HA -0.246 4.036 4.170 0.187 0.000 0.245 245 I C 2.442 178.520 176.117 -0.065 0.000 1.100 245 I CA 1.453 62.524 61.300 -0.382 0.000 1.374 245 I CB -0.427 37.281 38.000 -0.488 0.000 1.057 245 I HN 0.094 nan 8.210 nan 0.000 0.413 246 A N 0.466 123.294 122.820 0.014 0.000 2.015 246 A HA -0.182 4.250 4.320 0.187 0.000 0.219 246 A C 2.224 179.816 177.584 0.013 0.000 1.163 246 A CA 1.317 53.420 52.037 0.110 0.000 0.646 246 A CB -0.406 18.656 19.000 0.103 0.000 0.806 246 A HN 0.326 nan 8.150 nan 0.000 0.448 247 K N -0.551 119.754 120.400 -0.159 0.000 2.362 247 K HA 0.007 4.439 4.320 0.187 0.000 0.200 247 K C 1.419 178.007 176.600 -0.021 0.000 1.046 247 K CA 1.102 57.223 56.287 -0.276 0.000 0.952 247 K CB -0.021 32.291 32.500 -0.313 0.000 0.753 247 K HN 0.399 nan 8.250 nan 0.000 0.466 248 V N -0.055 119.905 119.914 0.077 0.000 2.627 248 V HA -0.068 4.164 4.120 0.187 0.000 0.239 248 V C 1.551 177.652 176.094 0.012 0.000 1.077 248 V CA 0.705 63.081 62.300 0.128 0.000 1.103 248 V CB -0.016 31.974 31.823 0.279 0.000 0.802 248 V HN 0.082 nan 8.190 nan 0.000 0.482 249 L N 0.717 121.961 121.223 0.035 0.000 2.492 249 L HA 0.492 4.944 4.340 0.187 0.000 0.223 249 L C 1.076 178.042 176.870 0.161 0.000 1.132 249 L CA 1.339 56.180 54.840 0.002 0.000 0.850 249 L CB -0.802 41.102 42.059 -0.258 0.000 0.966 249 L HN 0.525 nan 8.230 nan 0.000 0.454 250 G N -1.194 107.720 108.800 0.189 0.000 2.705 250 G HA2 -0.238 3.834 3.960 0.187 0.000 0.686 250 G HA3 -0.238 3.834 3.960 0.187 0.000 0.686 250 G C 0.676 175.721 174.900 0.243 0.000 1.285 250 G CA -0.050 45.178 45.100 0.213 0.000 0.800 250 G HN 0.185 nan 8.290 nan 0.000 0.611 251 T N -1.923 112.753 114.554 0.203 0.000 2.985 251 T HA 0.104 4.566 4.350 0.187 0.000 0.266 251 T C 1.704 176.490 174.700 0.143 0.000 1.076 251 T CA 1.796 63.976 62.100 0.132 0.000 1.135 251 T CB -0.000 68.993 68.868 0.210 0.000 0.890 251 T HN 0.670 nan 8.240 nan 0.000 0.480 252 E N 1.374 121.672 120.200 0.162 0.000 2.051 252 E HA -0.155 4.307 4.350 0.187 0.000 0.192 252 E C 1.909 178.577 176.600 0.113 0.000 0.991 252 E CA 1.398 57.890 56.400 0.152 0.000 0.799 252 E CB -0.140 29.623 29.700 0.106 0.000 0.748 252 E HN 0.523 nan 8.360 nan 0.000 0.449 253 D N 0.663 121.132 120.400 0.115 0.000 2.178 253 D HA -0.127 4.625 4.640 0.187 0.000 0.202 253 D C 2.003 178.212 176.300 -0.153 0.000 0.974 253 D CA 0.438 54.510 54.000 0.119 0.000 0.841 253 D CB -0.145 40.837 40.800 0.303 0.000 0.953 253 D HN 0.076 nan 8.370 nan 0.000 0.478 254 L N 0.116 121.003 121.223 -0.559 0.000 2.017 254 L HA -0.204 4.248 4.340 0.187 0.000 0.208 254 L C 2.030 178.602 176.870 -0.497 0.000 1.073 254 L CA 1.671 55.887 54.840 -1.039 0.000 0.745 254 L CB -0.881 40.558 42.059 -1.034 0.000 0.894 254 L HN -0.028 nan 8.230 nan 0.000 0.432 255 Y N 0.056 120.241 120.300 -0.191 0.000 2.224 255 Y HA -0.208 4.455 4.550 0.187 0.000 0.289 255 Y C 2.456 178.314 175.900 -0.069 0.000 1.146 255 Y CA 1.509 59.542 58.100 -0.111 0.000 1.182 255 Y CB -0.688 37.727 38.460 -0.075 0.000 0.983 255 Y HN 0.278 nan 8.280 nan 0.000 0.524 256 D N -1.151 119.304 120.400 0.092 0.000 2.123 256 D HA -0.230 4.522 4.640 0.187 0.000 0.196 256 D C 1.937 178.285 176.300 0.080 0.000 0.992 256 D CA 1.327 55.371 54.000 0.073 0.000 0.833 256 D CB -0.652 40.194 40.800 0.077 0.000 0.954 256 D HN 0.341 nan 8.370 nan 0.000 0.455 257 Y N 1.918 122.174 120.300 -0.072 0.000 2.114 257 Y HA -0.174 4.490 4.550 0.189 0.000 0.284 257 Y C 2.211 178.123 175.900 0.020 0.000 1.143 257 Y CA 1.449 59.533 58.100 -0.025 0.000 1.135 257 Y CB -0.694 37.700 38.460 -0.109 0.000 0.980 257 Y HN 0.060 nan 8.280 nan 0.000 0.499 258 I N -2.009 118.443 120.570 -0.198 0.000 2.315 258 I HA -0.186 4.096 4.170 0.187 0.000 0.248 258 I C 1.642 177.693 176.117 -0.109 0.000 1.117 258 I CA 1.958 63.103 61.300 -0.258 0.000 1.404 258 I CB -0.604 37.281 38.000 -0.192 0.000 1.071 258 I HN 0.013 nan 8.210 nan 0.000 0.419 259 D N 1.751 122.126 120.400 -0.041 0.000 2.144 259 D HA -0.190 4.562 4.640 0.187 0.000 0.199 259 D C 2.100 178.348 176.300 -0.086 0.000 0.984 259 D CA 1.435 55.417 54.000 -0.029 0.000 0.834 259 D CB -0.242 40.560 40.800 0.004 0.000 0.955 259 D HN 0.488 nan 8.370 nan 0.000 0.465 260 K N -0.225 120.092 120.400 -0.139 0.000 2.063 260 K HA -0.177 4.255 4.320 0.187 0.000 0.208 260 K C 1.200 177.520 176.600 -0.468 0.000 1.048 260 K CA 1.186 57.283 56.287 -0.316 0.000 0.928 260 K CB -0.122 32.129 32.500 -0.414 0.000 0.713 260 K HN 0.189 nan 8.250 nan 0.000 0.442 261 Y N 0.670 120.849 120.300 -0.203 0.000 2.468 261 Y HA 0.175 4.836 4.550 0.185 0.000 0.268 261 Y C -0.127 175.725 175.900 -0.080 0.000 1.177 261 Y CA -0.294 57.689 58.100 -0.194 0.000 1.265 261 Y CB 0.214 38.379 38.460 -0.492 0.000 1.103 261 Y HN 0.160 nan 8.280 nan 0.000 0.522 262 N N 0.545 119.251 118.700 0.010 0.000 2.740 262 N HA -0.213 4.639 4.740 0.187 0.000 0.248 262 N C -0.940 174.603 175.510 0.056 0.000 1.062 262 N CA 0.772 53.839 53.050 0.028 0.000 0.704 262 N CB -1.743 36.765 38.487 0.036 0.000 0.968 262 N HN 0.370 nan 8.380 nan 0.000 0.547 263 I N -0.086 120.502 120.570 0.030 0.000 2.428 263 I HA 0.248 4.530 4.170 0.187 0.000 0.296 263 I C 0.775 176.903 176.117 0.019 0.000 0.985 263 I CA -0.588 60.731 61.300 0.032 0.000 1.260 263 I CB 1.535 39.513 38.000 -0.037 0.000 1.389 263 I HN 0.052 nan 8.210 nan 0.000 0.484 264 E N 5.093 125.318 120.200 0.042 0.000 2.179 264 E HA 0.480 4.942 4.350 0.187 0.000 0.275 264 E C -1.078 175.560 176.600 0.064 0.000 0.945 264 E CA -0.705 55.728 56.400 0.055 0.000 0.792 264 E CB 1.338 31.076 29.700 0.063 0.000 1.125 264 E HN 0.431 nan 8.360 nan 0.000 0.397 265 L N 2.776 124.042 121.223 0.072 0.000 2.439 265 L HA 0.092 4.544 4.340 0.187 0.000 0.269 265 L C 0.635 177.640 176.870 0.226 0.000 1.179 265 L CA -0.275 54.632 54.840 0.112 0.000 0.828 265 L CB 0.345 42.430 42.059 0.043 0.000 1.106 265 L HN 0.640 nan 8.230 nan 0.000 0.467 266 D N 4.264 124.873 120.400 0.348 0.000 2.586 266 D HA -0.049 4.703 4.640 0.187 0.000 0.234 266 D C -1.428 175.002 176.300 0.218 0.000 1.132 266 D CA -1.037 53.120 54.000 0.261 0.000 0.860 266 D CB 1.229 42.189 40.800 0.268 0.000 1.159 266 D HN 0.270 nan 8.370 nan 0.000 0.490 267 P HA -0.157 nan 4.420 nan 0.000 0.223 267 P C 1.363 178.665 177.300 0.003 0.000 1.144 267 P CA 0.624 63.764 63.100 0.066 0.000 0.783 267 P CB 0.177 31.892 31.700 0.026 0.000 0.771 268 R N -0.670 119.758 120.500 -0.119 0.000 2.153 268 R HA -0.164 4.288 4.340 0.187 0.000 0.252 268 R C 1.928 178.053 176.300 -0.292 0.000 1.158 268 R CA 1.503 57.409 56.100 -0.324 0.000 0.975 268 R CB -0.714 29.175 30.300 -0.683 0.000 0.871 268 R HN 0.192 nan 8.270 nan 0.000 0.450 269 F N 0.069 120.014 119.950 -0.009 0.000 2.661 269 F HA 0.007 4.646 4.527 0.187 0.000 0.298 269 F C 1.884 177.715 175.800 0.052 0.000 1.137 269 F CA 0.572 58.593 58.000 0.036 0.000 1.454 269 F CB -0.182 38.852 39.000 0.056 0.000 1.103 269 F HN 0.138 nan 8.300 nan 0.000 0.577 270 N N 0.330 119.135 118.700 0.175 0.000 2.091 270 N HA -0.202 4.650 4.740 0.187 0.000 0.193 270 N C 0.431 175.999 175.510 0.096 0.000 1.021 270 N CA 1.610 54.734 53.050 0.124 0.000 0.862 270 N CB -0.126 38.402 38.487 0.068 0.000 1.018 270 N HN 0.251 nan 8.380 nan 0.000 0.429 271 D N -0.342 120.098 120.400 0.065 0.000 2.462 271 D HA 0.153 4.905 4.640 0.187 0.000 0.221 271 D C 1.189 177.526 176.300 0.062 0.000 1.173 271 D CA 0.063 54.092 54.000 0.049 0.000 0.831 271 D CB 0.511 41.322 40.800 0.018 0.000 1.001 271 D HN 0.500 nan 8.370 nan 0.000 0.499 272 I N -3.794 116.838 120.570 0.104 0.000 4.774 272 I HA 0.161 4.443 4.170 0.187 0.000 0.330 272 I C 1.414 177.657 176.117 0.211 0.000 1.287 272 I CA -0.206 61.172 61.300 0.132 0.000 1.311 272 I CB 0.382 38.439 38.000 0.095 0.000 1.315 272 I HN -0.192 nan 8.210 nan 0.000 0.459 273 L N 2.529 123.906 121.223 0.257 0.000 2.072 273 L HA 0.437 4.889 4.340 0.187 0.000 0.205 273 L C 1.411 178.429 176.870 0.245 0.000 1.079 273 L CA 2.044 57.052 54.840 0.281 0.000 0.752 273 L CB -0.915 41.297 42.059 0.254 0.000 0.906 273 L HN 0.639 nan 8.230 nan 0.000 0.436 274 G N -0.185 108.692 108.800 0.127 0.000 2.598 274 G HA2 -0.354 3.718 3.960 0.187 0.000 0.244 274 G HA3 -0.354 3.718 3.960 0.187 0.000 0.244 274 G C -0.096 174.712 174.900 -0.152 0.000 1.302 274 G CA 0.259 45.329 45.100 -0.050 0.000 0.903 274 G HN 0.554 nan 8.290 nan 0.000 0.575 275 R N 0.218 120.468 120.500 -0.418 0.000 2.468 275 R HA 0.534 4.986 4.340 0.187 0.000 0.302 275 R C -0.888 175.159 176.300 -0.422 0.000 1.041 275 R CA -0.643 55.298 56.100 -0.266 0.000 0.899 275 R CB 0.542 30.765 30.300 -0.128 0.000 1.167 275 R HN 0.696 nan 8.270 nan 0.000 0.483 276 H N 1.136 120.250 119.070 0.073 0.000 2.600 276 H HA 0.256 4.925 4.556 0.187 0.000 0.357 276 H C -0.214 175.147 175.328 0.055 0.000 1.106 276 H CA -0.721 55.362 56.048 0.058 0.000 1.193 276 H CB 2.119 31.920 29.762 0.065 0.000 1.594 276 H HN 0.677 nan 8.280 nan 0.000 0.526 277 S N 2.389 118.177 115.700 0.148 0.000 2.592 277 S HA 0.227 4.809 4.470 0.187 0.000 0.271 277 S C 0.534 175.182 174.600 0.081 0.000 1.326 277 S CA -0.907 57.346 58.200 0.089 0.000 1.024 277 S CB 1.571 64.799 63.200 0.047 0.000 0.921 277 S HN 0.610 nan 8.310 nan 0.000 0.527 278 R N 1.287 121.820 120.500 0.055 0.000 2.489 278 R HA 0.153 4.605 4.340 0.187 0.000 0.287 278 R C -0.372 175.897 176.300 -0.051 0.000 1.053 278 R CA -0.045 56.061 56.100 0.010 0.000 1.036 278 R CB 0.310 30.619 30.300 0.015 0.000 0.966 278 R HN 0.497 nan 8.270 nan 0.000 0.432 279 K N 4.186 124.518 120.400 -0.115 0.000 2.118 279 K HA 0.255 4.687 4.320 0.187 0.000 0.267 279 K C -0.082 176.356 176.600 -0.270 0.000 0.991 279 K CA -0.526 55.661 56.287 -0.167 0.000 0.916 279 K CB 1.175 33.585 32.500 -0.150 0.000 1.041 279 K HN 0.591 nan 8.250 nan 0.000 0.455 280 R N 0.778 121.157 120.500 -0.202 0.000 2.490 280 R HA 0.066 4.518 4.340 0.187 0.000 0.280 280 R C 0.825 177.045 176.300 -0.134 0.000 1.077 280 R CA -0.041 55.965 56.100 -0.157 0.000 1.065 280 R CB 0.353 30.621 30.300 -0.053 0.000 1.003 280 R HN 0.674 nan 8.270 nan 0.000 0.470 281 W N 1.271 122.653 121.300 0.137 0.000 2.392 281 W HA -0.142 4.636 4.660 0.197 0.000 0.279 281 W C 1.621 178.240 176.519 0.166 0.000 1.225 281 W CA 0.553 58.047 57.345 0.249 0.000 1.233 281 W CB 0.063 29.662 29.460 0.232 0.000 1.122 281 W HN 0.670 nan 8.180 nan 0.000 0.561 282 E N 0.129 120.474 120.200 0.242 0.000 2.267 282 E HA -0.244 4.218 4.350 0.187 0.000 0.197 282 E C 1.833 178.406 176.600 -0.045 0.000 0.998 282 E CA 1.129 57.597 56.400 0.115 0.000 0.830 282 E CB -0.299 29.442 29.700 0.068 0.000 0.751 282 E HN 0.044 nan 8.360 nan 0.000 0.491 283 R N -0.149 120.212 120.500 -0.231 0.000 2.139 283 R HA -0.132 4.320 4.340 0.187 0.000 0.243 283 R C 0.925 176.842 176.300 -0.638 0.000 1.145 283 R CA 1.312 57.094 56.100 -0.529 0.000 0.976 283 R CB -0.367 29.408 30.300 -0.874 0.000 0.866 283 R HN 0.209 nan 8.270 nan 0.000 0.449 284 F N -1.003 118.818 119.950 -0.216 0.000 2.727 284 F HA 0.274 4.914 4.527 0.187 0.000 0.302 284 F C 0.200 175.805 175.800 -0.325 0.000 1.097 284 F CA -0.429 57.324 58.000 -0.413 0.000 1.330 284 F CB 0.352 38.748 39.000 -1.007 0.000 1.084 284 F HN -0.264 nan 8.300 nan 0.000 0.578 285 V N 1.297 121.198 119.914 -0.021 0.000 2.509 285 V HA 0.330 4.562 4.120 0.187 0.000 0.284 285 V C -0.237 175.863 176.094 0.011 0.000 1.047 285 V CA -0.469 61.841 62.300 0.017 0.000 0.952 285 V CB 0.600 32.490 31.823 0.111 0.000 0.988 285 V HN 0.405 nan 8.190 nan 0.000 0.469 286 H N 0.483 119.625 119.070 0.120 0.000 2.942 286 H HA 0.441 5.110 4.556 0.188 0.000 0.316 286 H C 0.938 176.328 175.328 0.103 0.000 1.323 286 H CA -0.311 55.788 56.048 0.086 0.000 1.144 286 H CB 0.528 30.331 29.762 0.069 0.000 1.866 286 H HN 0.343 nan 8.280 nan 0.000 0.545 287 S N -0.731 115.152 115.700 0.306 0.000 2.442 287 S HA -0.180 4.402 4.470 0.187 0.000 0.236 287 S C 1.036 175.793 174.600 0.262 0.000 1.007 287 S CA 1.561 59.889 58.200 0.214 0.000 0.965 287 S CB -0.390 62.894 63.200 0.140 0.000 0.773 287 S HN 0.637 nan 8.310 nan 0.000 0.504 288 E N 2.141 122.607 120.200 0.443 0.000 2.299 288 E HA 0.038 4.500 4.350 0.187 0.000 0.193 288 E C 1.460 178.270 176.600 0.350 0.000 0.998 288 E CA 0.866 57.493 56.400 0.379 0.000 0.851 288 E CB -0.144 29.776 29.700 0.367 0.000 0.795 288 E HN 0.878 nan 8.360 nan 0.000 0.492 289 N N -0.518 118.277 118.700 0.157 0.000 2.171 289 N HA -0.088 4.764 4.740 0.187 0.000 0.212 289 N C 1.194 176.668 175.510 -0.060 0.000 1.184 289 N CA 0.203 53.248 53.050 -0.008 0.000 0.888 289 N CB -0.289 38.119 38.487 -0.131 0.000 1.038 289 N HN 0.186 nan 8.380 nan 0.000 0.517 290 Q N 0.758 120.603 119.800 0.075 0.000 2.226 290 Q HA -0.244 4.208 4.340 0.187 0.000 0.204 290 Q C 1.176 177.208 176.000 0.053 0.000 0.975 290 Q CA 1.747 57.585 55.803 0.060 0.000 0.866 290 Q CB -1.074 27.722 28.738 0.096 0.000 0.915 290 Q HN 0.806 nan 8.270 nan 0.000 0.440 291 H N -0.450 118.634 119.070 0.022 0.000 2.545 291 H HA 0.099 4.768 4.556 0.188 0.000 0.282 291 H C 1.409 176.742 175.328 0.009 0.000 1.020 291 H CA 0.828 56.888 56.048 0.019 0.000 1.243 291 H CB -0.015 29.762 29.762 0.026 0.000 1.377 291 H HN 0.221 nan 8.280 nan 0.000 0.581 292 L N 0.612 121.563 121.223 -0.454 0.000 2.616 292 L HA 0.251 4.703 4.340 0.187 0.000 0.229 292 L C -0.210 176.535 176.870 -0.209 0.000 1.110 292 L CA -0.326 54.303 54.840 -0.353 0.000 0.884 292 L CB 0.826 42.613 42.059 -0.455 0.000 1.115 292 L HN 0.112 nan 8.230 nan 0.000 0.481 293 V N 0.001 119.825 119.914 -0.151 0.000 2.547 293 V HA 0.540 4.772 4.120 0.187 0.000 0.299 293 V C 0.082 176.150 176.094 -0.043 0.000 1.040 293 V CA -0.415 61.815 62.300 -0.116 0.000 0.913 293 V CB 1.659 33.453 31.823 -0.048 0.000 0.992 293 V HN 0.327 nan 8.190 nan 0.000 0.449 294 S N 3.514 119.189 115.700 -0.042 0.000 2.607 294 S HA 0.599 5.181 4.470 0.187 0.000 0.273 294 S C -2.506 172.087 174.600 -0.012 0.000 1.148 294 S CA -1.394 56.805 58.200 -0.002 0.000 0.833 294 S CB 2.097 65.312 63.200 0.025 0.000 1.130 294 S HN 0.353 nan 8.310 nan 0.000 0.470 295 P HA -0.067 nan 4.420 nan 0.000 0.216 295 P C 0.907 178.209 177.300 0.004 0.000 1.150 295 P CA 1.388 64.498 63.100 0.016 0.000 0.837 295 P CB 0.006 31.723 31.700 0.029 0.000 0.786 296 E N -0.284 119.929 120.200 0.021 0.000 2.077 296 E HA -0.135 4.327 4.350 0.187 0.000 0.193 296 E C 2.155 178.711 176.600 -0.074 0.000 0.989 296 E CA 1.503 57.945 56.400 0.069 0.000 0.800 296 E CB -1.187 28.566 29.700 0.087 0.000 0.746 296 E HN 0.139 nan 8.360 nan 0.000 0.452 297 A N 0.848 123.557 122.820 -0.186 0.000 1.865 297 A HA -0.194 4.238 4.320 0.187 0.000 0.217 297 A C 2.230 179.470 177.584 -0.574 0.000 1.191 297 A CA 1.426 53.091 52.037 -0.619 0.000 0.623 297 A CB -0.831 17.925 19.000 -0.406 0.000 0.826 297 A HN 0.203 nan 8.150 nan 0.000 0.444 298 L N -0.864 120.145 121.223 -0.356 0.000 2.046 298 L HA -0.198 4.254 4.340 0.187 0.000 0.208 298 L C 2.422 179.086 176.870 -0.344 0.000 1.077 298 L CA 1.859 56.486 54.840 -0.354 0.000 0.747 298 L CB -0.674 41.339 42.059 -0.078 0.000 0.896 298 L HN 0.483 nan 8.230 nan 0.000 0.432 299 D N -0.145 120.156 120.400 -0.165 0.000 2.117 299 D HA -0.253 4.499 4.640 0.187 0.000 0.198 299 D C 2.005 178.195 176.300 -0.182 0.000 0.982 299 D CA 0.970 54.935 54.000 -0.059 0.000 0.828 299 D CB -0.010 40.863 40.800 0.121 0.000 0.967 299 D HN 0.168 nan 8.370 nan 0.000 0.464 300 F N 0.774 120.325 119.950 -0.664 0.000 2.102 300 F HA -0.105 4.566 4.527 0.239 0.000 0.298 300 F C 1.933 177.317 175.800 -0.694 0.000 1.105 300 F CA 0.972 58.372 58.000 -1.000 0.000 1.239 300 F CB -0.965 37.218 39.000 -1.361 0.000 0.991 300 F HN 0.096 nan 8.300 nan 0.000 0.474 301 L N 0.930 121.593 121.223 -0.934 0.000 2.012 301 L HA -0.229 4.223 4.340 0.187 0.000 0.210 301 L C 2.057 178.418 176.870 -0.849 0.000 1.073 301 L CA 2.510 56.707 54.840 -1.072 0.000 0.748 301 L CB -1.398 39.917 42.059 -1.240 0.000 0.891 301 L HN 0.242 nan 8.230 nan 0.000 0.431 302 D N -0.697 119.304 120.400 -0.665 0.000 2.182 302 D HA -0.219 4.533 4.640 0.187 0.000 0.201 302 D C 1.970 178.207 176.300 -0.105 0.000 0.986 302 D CA 1.415 55.300 54.000 -0.192 0.000 0.847 302 D CB 0.032 40.861 40.800 0.048 0.000 0.942 302 D HN 0.381 nan 8.370 nan 0.000 0.467 303 K N -0.770 119.516 120.400 -0.189 0.000 2.400 303 K HA 0.111 4.543 4.320 0.187 0.000 0.194 303 K C 1.806 178.317 176.600 -0.149 0.000 1.033 303 K CA 0.064 56.294 56.287 -0.094 0.000 1.021 303 K CB 0.442 32.936 32.500 -0.010 0.000 0.808 303 K HN 0.249 nan 8.250 nan 0.000 0.505 304 L N 0.329 121.351 121.223 -0.335 0.000 2.168 304 L HA 0.050 4.502 4.340 0.187 0.000 0.203 304 L C 0.941 177.671 176.870 -0.234 0.000 1.078 304 L CA 0.423 55.066 54.840 -0.328 0.000 0.780 304 L CB 0.096 41.806 42.059 -0.582 0.000 0.939 304 L HN 0.066 nan 8.230 nan 0.000 0.451 305 L N 2.386 123.423 121.223 -0.310 0.000 2.399 305 L HA 0.196 4.648 4.340 0.187 0.000 0.257 305 L C -0.388 176.525 176.870 0.071 0.000 1.236 305 L CA -0.132 54.525 54.840 -0.304 0.000 1.144 305 L CB -0.345 41.480 42.059 -0.390 0.000 1.379 305 L HN 0.153 nan 8.230 nan 0.000 0.414 306 R N 0.786 121.402 120.500 0.193 0.000 2.562 306 R HA 0.225 4.677 4.340 0.187 0.000 0.298 306 R C 0.264 176.610 176.300 0.076 0.000 0.961 306 R CA -0.769 55.401 56.100 0.117 0.000 0.881 306 R CB 1.298 31.642 30.300 0.073 0.000 1.159 306 R HN 0.181 nan 8.270 nan 0.000 0.450 307 Y N 0.373 120.627 120.300 -0.078 0.000 2.081 307 Y HA -0.227 4.436 4.550 0.189 0.000 0.280 307 Y C 1.172 176.508 175.900 -0.940 0.000 1.163 307 Y CA 1.565 59.334 58.100 -0.552 0.000 1.135 307 Y CB -0.126 38.010 38.460 -0.540 0.000 0.970 307 Y HN 0.475 nan 8.280 nan 0.000 0.498 308 D N 0.385 120.550 120.400 -0.391 0.000 2.363 308 D HA -0.072 4.680 4.640 0.187 0.000 0.263 308 D C 1.363 177.569 176.300 -0.157 0.000 1.258 308 D CA 0.131 53.978 54.000 -0.256 0.000 0.907 308 D CB 0.087 40.927 40.800 0.067 0.000 1.107 308 D HN 0.473 nan 8.370 nan 0.000 0.495 309 H N 2.884 121.925 119.070 -0.049 0.000 2.422 309 H HA -0.147 4.520 4.556 0.185 0.000 0.298 309 H C 0.950 176.327 175.328 0.082 0.000 1.098 309 H CA 0.932 56.992 56.048 0.020 0.000 1.315 309 H CB -0.031 29.746 29.762 0.025 0.000 1.382 309 H HN 0.537 nan 8.280 nan 0.000 0.523 310 Q N 0.673 120.328 119.800 -0.241 0.000 2.291 310 Q HA -0.032 4.420 4.340 0.187 0.000 0.205 310 Q C 1.975 177.991 176.000 0.026 0.000 0.970 310 Q CA 1.269 57.053 55.803 -0.031 0.000 0.876 310 Q CB 0.223 28.951 28.738 -0.016 0.000 0.935 310 Q HN 0.427 nan 8.270 nan 0.000 0.455 311 S N -0.108 115.604 115.700 0.020 0.000 2.501 311 S HA 0.069 4.651 4.470 0.187 0.000 0.220 311 S C 0.396 175.029 174.600 0.055 0.000 0.997 311 S CA -0.010 58.216 58.200 0.042 0.000 0.919 311 S CB 0.200 63.427 63.200 0.044 0.000 0.778 311 S HN 0.255 nan 8.310 nan 0.000 0.523 312 R N 1.262 121.802 120.500 0.066 0.000 2.643 312 R HA 0.235 4.687 4.340 0.187 0.000 0.270 312 R C -0.212 176.130 176.300 0.071 0.000 1.061 312 R CA -0.133 56.008 56.100 0.068 0.000 1.107 312 R CB 0.195 30.552 30.300 0.095 0.000 0.999 312 R HN 0.247 nan 8.270 nan 0.000 0.460 313 L N 2.144 123.407 121.223 0.066 0.000 2.559 313 L HA -0.038 4.414 4.340 0.187 0.000 0.282 313 L C 1.256 178.190 176.870 0.106 0.000 1.232 313 L CA 0.209 55.108 54.840 0.098 0.000 0.885 313 L CB -0.068 42.078 42.059 0.145 0.000 1.131 313 L HN 0.779 nan 8.230 nan 0.000 0.498 314 T N -0.157 114.459 114.554 0.103 0.000 2.788 314 T HA 0.316 4.778 4.350 0.187 0.000 0.287 314 T C 1.221 176.001 174.700 0.134 0.000 1.007 314 T CA -0.245 61.922 62.100 0.112 0.000 1.005 314 T CB 1.395 70.298 68.868 0.059 0.000 1.012 314 T HN 0.646 nan 8.240 nan 0.000 0.530 315 A N 1.023 123.941 122.820 0.164 0.000 1.908 315 A HA -0.083 4.349 4.320 0.187 0.000 0.218 315 A C 2.448 180.059 177.584 0.045 0.000 1.181 315 A CA 1.911 54.008 52.037 0.100 0.000 0.627 315 A CB -0.905 18.135 19.000 0.065 0.000 0.818 315 A HN 0.854 nan 8.150 nan 0.000 0.445 316 R N 0.187 120.724 120.500 0.062 0.000 2.066 316 R HA -0.077 4.375 4.340 0.187 0.000 0.232 316 R C 1.955 178.285 176.300 0.050 0.000 1.131 316 R CA 2.022 58.142 56.100 0.034 0.000 0.955 316 R CB -0.597 29.729 30.300 0.044 0.000 0.851 316 R HN 0.679 nan 8.270 nan 0.000 0.432 317 E N -0.358 119.886 120.200 0.073 0.000 2.085 317 E HA -0.197 4.265 4.350 0.187 0.000 0.194 317 E C 1.890 178.586 176.600 0.159 0.000 0.994 317 E CA 1.301 57.764 56.400 0.104 0.000 0.801 317 E CB -0.215 29.547 29.700 0.104 0.000 0.743 317 E HN 0.481 nan 8.360 nan 0.000 0.453 318 A N 1.028 123.962 122.820 0.189 0.000 1.908 318 A HA -0.199 4.233 4.320 0.187 0.000 0.218 318 A C 2.116 179.819 177.584 0.197 0.000 1.181 318 A CA 1.471 53.691 52.037 0.305 0.000 0.627 318 A CB -0.484 18.760 19.000 0.406 0.000 0.818 318 A HN 0.163 nan 8.150 nan 0.000 0.445 319 M N -0.448 119.170 119.600 0.029 0.000 2.460 319 M HA -0.086 4.506 4.480 0.187 0.000 0.263 319 M C 1.284 177.693 176.300 0.182 0.000 1.071 319 M CA 0.849 56.114 55.300 -0.058 0.000 1.096 319 M CB -0.161 32.299 32.600 -0.233 0.000 1.408 319 M HN 0.297 nan 8.290 nan 0.000 0.463 320 E N -0.657 119.646 120.200 0.172 0.000 2.435 320 E HA -0.012 4.450 4.350 0.187 0.000 0.195 320 E C 0.490 177.183 176.600 0.155 0.000 1.029 320 E CA 0.306 56.812 56.400 0.177 0.000 0.865 320 E CB -0.261 29.516 29.700 0.128 0.000 0.833 320 E HN 0.477 nan 8.360 nan 0.000 0.510 321 H N 1.377 120.485 119.070 0.063 0.000 2.815 321 H HA 0.013 4.664 4.556 0.159 0.000 0.350 321 H C -1.622 173.434 175.328 -0.453 0.000 1.080 321 H CA -1.351 54.604 56.048 -0.155 0.000 1.433 321 H CB 1.502 31.088 29.762 -0.293 0.000 1.432 321 H HN -0.230 nan 8.280 nan 0.000 0.592 322 P HA -0.189 nan 4.420 nan 0.000 0.218 322 P C 1.108 177.968 177.300 -0.732 0.000 1.146 322 P CA 1.039 63.237 63.100 -1.504 0.000 0.813 322 P CB -0.207 30.930 31.700 -0.938 0.000 0.778 323 Y N -0.568 119.462 120.300 -0.450 0.000 2.241 323 Y HA -0.197 4.454 4.550 0.167 0.000 0.286 323 Y C 1.444 176.912 175.900 -0.721 0.000 1.166 323 Y CA 1.472 59.204 58.100 -0.613 0.000 1.203 323 Y CB -0.865 37.013 38.460 -0.969 0.000 0.977 323 Y HN -0.082 nan 8.280 nan 0.000 0.529 324 F N -2.722 117.053 119.950 -0.291 0.000 2.727 324 F HA 0.063 4.713 4.527 0.205 0.000 0.302 324 F C 1.369 177.080 175.800 -0.149 0.000 1.097 324 F CA -0.444 57.377 58.000 -0.299 0.000 1.330 324 F CB -0.728 38.148 39.000 -0.207 0.000 1.084 324 F HN -0.032 nan 8.300 nan 0.000 0.578 325 Y N -0.205 120.061 120.300 -0.058 0.000 2.256 325 Y HA -0.218 4.420 4.550 0.146 0.000 0.288 325 Y C 2.701 178.564 175.900 -0.062 0.000 1.155 325 Y CA 1.173 59.239 58.100 -0.057 0.000 1.203 325 Y CB -1.507 36.921 38.460 -0.052 0.000 0.980 325 Y HN 0.044 nan 8.280 nan 0.000 0.530 326 T N -0.395 114.207 114.554 0.081 0.000 3.088 326 T HA 0.070 4.532 4.350 0.187 0.000 0.259 326 T C 0.437 175.216 174.700 0.131 0.000 1.122 326 T CA 0.076 62.225 62.100 0.081 0.000 1.095 326 T CB -0.545 68.364 68.868 0.068 0.000 0.930 326 T HN -0.122 nan 8.240 nan 0.000 0.508 327 V N 3.113 123.028 119.914 0.001 0.000 2.455 327 V HA 0.253 4.485 4.120 0.187 0.000 0.273 327 V C 0.376 176.462 176.094 -0.015 0.000 1.045 327 V CA -0.746 61.520 62.300 -0.056 0.000 0.976 327 V CB 1.154 32.812 31.823 -0.275 0.000 0.993 327 V HN 0.078 nan 8.190 nan 0.000 0.475 328 V N 7.072 127.065 119.914 0.133 0.000 2.529 328 V HA 0.115 4.347 4.120 0.187 0.000 0.292 328 V C 0.660 176.754 176.094 -0.001 0.000 1.028 328 V CA -0.211 62.132 62.300 0.071 0.000 1.074 328 V CB 0.330 32.224 31.823 0.120 0.000 0.958 328 V HN 0.753 nan 8.190 nan 0.000 0.481 329 K N 3.007 123.369 120.400 -0.065 0.000 2.098 329 K HA 0.357 4.789 4.320 0.187 0.000 0.261 329 K C -0.524 176.065 176.600 -0.018 0.000 0.987 329 K CA -0.859 55.370 56.287 -0.096 0.000 0.916 329 K CB 0.979 33.403 32.500 -0.126 0.000 1.039 329 K HN 0.534 nan 8.250 nan 0.000 0.455 330 D N 2.305 122.704 120.400 -0.003 0.000 2.458 330 D HA 0.032 4.784 4.640 0.187 0.000 0.243 330 D C 0.328 176.634 176.300 0.009 0.000 1.146 330 D CA 0.661 54.673 54.000 0.019 0.000 0.877 330 D CB 0.793 41.606 40.800 0.023 0.000 1.176 330 D HN 0.183 nan 8.370 nan 0.000 0.461 331 Q N 0.000 119.807 119.800 0.011 0.000 2.315 331 Q HA 0.000 4.452 4.340 0.187 0.000 0.214 331 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 331 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481