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 1yak_1_C DATA FIRST_RESID 3 DATA SEQUENCE FSEECRSAAA EWWEGSFVHP FVQGIGDGTL PIDRFKYYVL QDSYYLTHFA DATA SEQUENCE KVQSFGAAYA KDLYTTGRMA SHAQGTYEAE MALHREFAEL LEISEEERKA DATA SEQUENCE FKPSPTAYSY TSHMYRSVLS GNFAEILAAL LPCYWLYYEV GEKLLHCDPG DATA SEQUENCE HPIYQKWIGT YGGDWFRQQV EEQINRFDEL AENSTEEVRA KMKENFVISS DATA SEQUENCE YYEYQFWGMA YRKEGWSDSA 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.902 175.800 0.170 0.000 0.967 3 F CA 0.000 58.031 58.000 0.052 0.000 1.383 3 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 4 S N 0.514 116.488 115.700 0.457 0.000 2.420 4 S HA -0.184 4.285 4.470 -0.001 0.000 0.237 4 S C 1.624 176.384 174.600 0.268 0.000 1.023 4 S CA 2.112 60.593 58.200 0.468 0.000 0.991 4 S CB -0.215 63.172 63.200 0.312 0.000 0.792 4 S HN 0.492 nan 8.310 nan 0.000 0.488 5 E N 0.491 120.786 120.200 0.158 0.000 2.140 5 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 5 E C 2.006 178.529 176.600 -0.128 0.000 0.973 5 E CA 0.414 56.851 56.400 0.061 0.000 0.829 5 E CB -0.483 29.270 29.700 0.088 0.000 0.781 5 E HN 0.717 nan 8.360 nan 0.000 0.466 6 E N 0.507 120.593 120.200 -0.190 0.000 2.118 6 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 6 E C 1.871 178.247 176.600 -0.373 0.000 0.992 6 E CA 1.372 57.603 56.400 -0.282 0.000 0.804 6 E CB 0.086 29.557 29.700 -0.382 0.000 0.741 6 E HN 0.168 nan 8.360 nan 0.000 0.458 7 C N 0.149 119.117 119.300 -0.553 0.000 2.466 7 C HA 0.021 4.480 4.460 -0.001 0.000 0.278 7 C C 2.710 177.447 174.990 -0.422 0.000 1.288 7 C CA 0.593 59.252 59.018 -0.599 0.000 1.722 7 C CB -0.983 26.057 27.740 -1.167 0.000 2.017 7 C HN 0.479 nan 8.230 nan 0.000 0.488 8 R N 0.999 121.195 120.500 -0.507 0.000 2.105 8 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 8 R C 2.335 178.376 176.300 -0.431 0.000 1.135 8 R CA 1.823 57.547 56.100 -0.626 0.000 0.967 8 R CB -0.409 29.355 30.300 -0.894 0.000 0.861 8 R HN 0.498 nan 8.270 nan 0.000 0.442 9 S N -0.041 115.495 115.700 -0.272 0.000 2.363 9 S HA -0.167 4.302 4.470 -0.001 0.000 0.218 9 S C 2.002 176.547 174.600 -0.093 0.000 1.035 9 S CA 1.491 59.592 58.200 -0.164 0.000 1.043 9 S CB -0.442 62.682 63.200 -0.125 0.000 0.986 9 S HN 0.555 nan 8.310 nan 0.000 0.423 10 A N 0.846 123.630 122.820 -0.061 0.000 2.042 10 A HA -0.001 4.318 4.320 -0.001 0.000 0.222 10 A C 2.075 179.774 177.584 0.193 0.000 1.167 10 A CA 2.058 54.120 52.037 0.043 0.000 0.649 10 A CB -0.980 18.042 19.000 0.036 0.000 0.809 10 A HN 0.828 nan 8.150 nan 0.000 0.457 11 A N -1.259 121.705 122.820 0.240 0.000 2.345 11 A HA 0.569 4.888 4.320 -0.001 0.000 0.225 11 A C 2.049 179.870 177.584 0.395 0.000 1.243 11 A CA 1.163 53.523 52.037 0.539 0.000 0.875 11 A CB -0.715 18.733 19.000 0.747 0.000 0.929 11 A HN 1.044 nan 8.150 nan 0.000 0.502 12 A N 0.821 123.692 122.820 0.085 0.000 1.893 12 A HA -0.356 3.963 4.320 -0.001 0.000 0.222 12 A C 1.920 179.471 177.584 -0.056 0.000 1.309 12 A CA 2.250 54.286 52.037 -0.002 0.000 0.681 12 A CB -0.917 18.041 19.000 -0.069 0.000 0.842 12 A HN 0.642 nan 8.150 nan 0.000 0.468 13 E N -1.415 118.595 120.200 -0.316 0.000 2.086 13 E HA -0.259 4.090 4.350 -0.001 0.000 0.205 13 E C 1.884 178.073 176.600 -0.684 0.000 1.027 13 E CA 1.915 57.922 56.400 -0.656 0.000 0.830 13 E CB -0.231 28.731 29.700 -1.230 0.000 0.751 13 E HN 0.861 nan 8.360 nan 0.000 0.456 14 W N -1.244 120.037 121.300 -0.032 0.000 2.518 14 W HA -0.078 4.581 4.660 -0.001 0.000 0.273 14 W C 1.673 178.145 176.519 -0.079 0.000 1.247 14 W CA -0.094 57.188 57.345 -0.104 0.000 1.288 14 W CB -0.851 28.598 29.460 -0.018 0.000 1.107 14 W HN 0.298 nan 8.180 nan 0.000 0.586 15 W N 0.873 122.127 121.300 -0.076 0.000 2.444 15 W HA -0.099 4.560 4.660 -0.002 0.000 0.308 15 W C 2.441 178.575 176.519 -0.642 0.000 1.183 15 W CA 1.245 58.409 57.345 -0.302 0.000 1.340 15 W CB -1.071 28.294 29.460 -0.160 0.000 1.138 15 W HN -0.223 nan 8.180 nan 0.000 0.510 16 E N -0.194 119.986 120.200 -0.033 0.000 2.038 16 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 16 E C 2.476 179.032 176.600 -0.075 0.000 1.000 16 E CA 1.999 58.426 56.400 0.044 0.000 0.803 16 E CB -1.085 28.657 29.700 0.071 0.000 0.750 16 E HN 0.131 nan 8.360 nan 0.000 0.448 17 G N -0.548 108.182 108.800 -0.118 0.000 2.475 17 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.220 17 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.220 17 G C 1.768 176.773 174.900 0.174 0.000 1.125 17 G CA 1.218 46.304 45.100 -0.022 0.000 0.755 17 G HN 0.281 nan 8.290 nan 0.000 0.565 18 S N 0.675 116.381 115.700 0.009 0.000 2.345 18 S HA -0.050 4.420 4.470 -0.001 0.000 0.220 18 S C 1.970 176.417 174.600 -0.255 0.000 1.031 18 S CA 1.133 59.273 58.200 -0.100 0.000 0.996 18 S CB -0.504 62.579 63.200 -0.196 0.000 0.882 18 S HN 0.462 nan 8.310 nan 0.000 0.445 19 F N 1.492 121.425 119.950 -0.029 0.000 2.087 19 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 19 F C 2.261 178.002 175.800 -0.098 0.000 1.100 19 F CA 1.088 59.043 58.000 -0.075 0.000 1.226 19 F CB -0.628 38.363 39.000 -0.016 0.000 0.983 19 F HN 0.180 nan 8.300 nan 0.000 0.479 20 V N -2.306 117.674 119.914 0.110 0.000 3.499 20 V HA 0.093 4.212 4.120 -0.001 0.000 0.308 20 V C 0.616 176.678 176.094 -0.055 0.000 1.319 20 V CA -0.043 62.267 62.300 0.017 0.000 1.194 20 V CB -1.413 30.421 31.823 0.018 0.000 1.072 20 V HN 0.260 nan 8.190 nan 0.000 0.426 21 H N 1.978 120.942 119.070 -0.177 0.000 2.803 21 H HA 0.249 4.805 4.556 -0.001 0.000 0.330 21 H C -1.774 173.359 175.328 -0.326 0.000 1.057 21 H CA -1.385 54.514 56.048 -0.249 0.000 1.458 21 H CB 1.985 31.519 29.762 -0.381 0.000 1.470 21 H HN 0.144 nan 8.280 nan 0.000 0.560 22 P HA -0.213 nan 4.420 nan 0.000 0.218 22 P C 1.247 178.308 177.300 -0.397 0.000 1.150 22 P CA 1.313 64.072 63.100 -0.568 0.000 0.841 22 P CB -0.126 30.968 31.700 -1.010 0.000 0.784 23 F N -0.633 119.191 119.950 -0.209 0.000 2.234 23 F HA -0.106 4.420 4.527 -0.002 0.000 0.296 23 F C 1.930 177.561 175.800 -0.282 0.000 1.089 23 F CA 0.996 58.929 58.000 -0.112 0.000 1.343 23 F CB -0.473 38.540 39.000 0.021 0.000 1.040 23 F HN -0.321 nan 8.300 nan 0.000 0.498 24 V N 0.564 120.304 119.914 -0.291 0.000 2.427 24 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 24 V C 2.377 178.287 176.094 -0.307 0.000 1.051 24 V CA 1.596 63.636 62.300 -0.432 0.000 1.048 24 V CB -0.736 30.771 31.823 -0.526 0.000 0.666 24 V HN 0.324 nan 8.190 nan 0.000 0.456 25 Q N 0.722 120.369 119.800 -0.254 0.000 1.993 25 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 25 Q C 2.475 178.323 176.000 -0.253 0.000 0.984 25 Q CA 2.024 57.702 55.803 -0.208 0.000 0.837 25 Q CB -1.161 27.467 28.738 -0.184 0.000 0.902 25 Q HN 0.643 nan 8.270 nan 0.000 0.423 26 G N 0.592 109.208 108.800 -0.308 0.000 2.537 26 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 26 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 26 G C 1.403 175.959 174.900 -0.572 0.000 1.111 26 G CA 0.534 45.405 45.100 -0.382 0.000 0.748 26 G HN 0.290 nan 8.290 nan 0.000 0.564 27 I N -0.053 120.205 120.570 -0.521 0.000 3.339 27 I HA 0.109 4.278 4.170 -0.001 0.000 0.285 27 I C 2.765 178.756 176.117 -0.211 0.000 1.201 27 I CA 0.584 61.604 61.300 -0.467 0.000 1.434 27 I CB 0.170 37.929 38.000 -0.401 0.000 1.152 27 I HN 0.203 nan 8.210 nan 0.000 0.443 28 G N 1.094 109.793 108.800 -0.168 0.000 2.572 28 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 28 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 28 G C 0.690 175.548 174.900 -0.070 0.000 1.133 28 G CA 0.939 45.993 45.100 -0.077 0.000 0.791 28 G HN 0.546 nan 8.290 nan 0.000 0.538 29 D N -2.512 117.817 120.400 -0.119 0.000 2.513 29 D HA 0.261 4.901 4.640 -0.001 0.000 0.222 29 D C 1.585 177.827 176.300 -0.097 0.000 1.210 29 D CA 0.177 54.126 54.000 -0.086 0.000 0.825 29 D CB -0.384 40.364 40.800 -0.087 0.000 1.037 29 D HN 0.191 nan 8.370 nan 0.000 0.506 30 G N 1.016 109.718 108.800 -0.164 0.000 2.200 30 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.268 30 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.268 30 G C 1.069 175.793 174.900 -0.292 0.000 0.986 30 G CA 1.270 46.259 45.100 -0.184 0.000 0.677 30 G HN 0.775 nan 8.290 nan 0.000 0.532 31 T N -2.014 112.378 114.554 -0.270 0.000 3.273 31 T HA 0.563 4.912 4.350 -0.001 0.000 0.254 31 T C 0.629 175.170 174.700 -0.265 0.000 1.002 31 T CA 0.160 62.142 62.100 -0.197 0.000 0.913 31 T CB 0.416 69.221 68.868 -0.105 0.000 1.056 31 T HN 0.795 nan 8.240 nan 0.000 0.576 32 L N 2.349 123.262 121.223 -0.516 0.000 2.290 32 L HA 0.543 4.882 4.340 -0.001 0.000 0.284 32 L C -2.577 174.149 176.870 -0.241 0.000 1.078 32 L CA -2.084 52.491 54.840 -0.441 0.000 0.815 32 L CB 0.582 42.190 42.059 -0.751 0.000 1.162 32 L HN -0.071 nan 8.230 nan 0.000 0.435 33 P HA -0.057 nan 4.420 nan 0.000 0.267 33 P C 0.488 177.859 177.300 0.119 0.000 1.195 33 P CA 0.182 63.281 63.100 -0.001 0.000 0.773 33 P CB 0.533 32.212 31.700 -0.035 0.000 0.837 34 I N 2.352 123.012 120.570 0.150 0.000 2.480 34 I HA -0.115 4.054 4.170 -0.001 0.000 0.251 34 I C 1.639 177.899 176.117 0.238 0.000 1.124 34 I CA 1.264 62.697 61.300 0.221 0.000 1.444 34 I CB -0.633 37.444 38.000 0.129 0.000 1.098 34 I HN 0.384 nan 8.210 nan 0.000 0.428 35 D N 0.482 120.980 120.400 0.164 0.000 2.263 35 D HA -0.238 4.401 4.640 -0.001 0.000 0.208 35 D C 1.886 178.315 176.300 0.215 0.000 0.971 35 D CA 1.146 55.245 54.000 0.165 0.000 0.867 35 D CB -0.388 40.469 40.800 0.095 0.000 0.929 35 D HN 0.394 nan 8.370 nan 0.000 0.492 36 R N -1.031 119.603 120.500 0.224 0.000 2.127 36 R HA 0.072 4.411 4.340 -0.001 0.000 0.217 36 R C 2.078 178.690 176.300 0.519 0.000 1.074 36 R CA 0.523 56.797 56.100 0.289 0.000 0.991 36 R CB -0.452 29.965 30.300 0.194 0.000 0.895 36 R HN 0.174 nan 8.270 nan 0.000 0.450 37 F N 2.359 122.533 119.950 0.374 0.000 2.367 37 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 37 F C 2.248 178.311 175.800 0.437 0.000 1.094 37 F CA 1.086 59.351 58.000 0.441 0.000 1.409 37 F CB 0.140 39.360 39.000 0.366 0.000 1.064 37 F HN -0.224 nan 8.300 nan 0.000 0.528 38 K N -0.644 120.035 120.400 0.464 0.000 2.062 38 K HA -0.248 4.071 4.320 -0.001 0.000 0.205 38 K C 2.226 178.992 176.600 0.276 0.000 1.051 38 K CA 1.639 58.132 56.287 0.344 0.000 0.941 38 K CB -0.690 31.988 32.500 0.296 0.000 0.719 38 K HN 0.423 nan 8.250 nan 0.000 0.440 39 Y N 0.403 120.808 120.300 0.175 0.000 2.224 39 Y HA -0.298 4.251 4.550 -0.001 0.000 0.289 39 Y C 2.023 177.980 175.900 0.096 0.000 1.146 39 Y CA 1.801 59.978 58.100 0.129 0.000 1.182 39 Y CB -0.540 37.974 38.460 0.090 0.000 0.983 39 Y HN 0.232 nan 8.280 nan 0.000 0.524 40 Y N 0.122 120.473 120.300 0.085 0.000 2.089 40 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 40 Y C 2.382 178.202 175.900 -0.133 0.000 1.139 40 Y CA 2.298 60.336 58.100 -0.103 0.000 1.123 40 Y CB -0.964 37.429 38.460 -0.112 0.000 0.980 40 Y HN -0.048 nan 8.280 nan 0.000 0.493 41 V N 1.219 121.028 119.914 -0.175 0.000 2.277 41 V HA -0.411 3.708 4.120 -0.001 0.000 0.253 41 V C 2.505 178.500 176.094 -0.164 0.000 1.067 41 V CA 2.395 64.586 62.300 -0.182 0.000 1.047 41 V CB -0.956 30.897 31.823 0.050 0.000 0.649 41 V HN 0.528 nan 8.190 nan 0.000 0.447 42 L N -1.062 120.097 121.223 -0.107 0.000 2.027 42 L HA -0.172 4.167 4.340 -0.001 0.000 0.206 42 L C 2.753 179.559 176.870 -0.107 0.000 1.074 42 L CA 1.394 56.148 54.840 -0.144 0.000 0.745 42 L CB -0.846 41.214 42.059 0.000 0.000 0.898 42 L HN 0.285 nan 8.230 nan 0.000 0.433 43 Q N 0.164 119.915 119.800 -0.082 0.000 2.030 43 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 43 Q C 1.891 178.007 176.000 0.193 0.000 0.986 43 Q CA 2.077 57.886 55.803 0.011 0.000 0.843 43 Q CB -0.543 27.939 28.738 -0.426 0.000 0.904 43 Q HN 0.452 nan 8.270 nan 0.000 0.420 44 D N -0.121 120.250 120.400 -0.049 0.000 2.263 44 D HA -0.103 4.536 4.640 -0.001 0.000 0.208 44 D C 1.941 178.247 176.300 0.011 0.000 0.971 44 D CA 1.093 55.037 54.000 -0.094 0.000 0.867 44 D CB 0.038 40.459 40.800 -0.631 0.000 0.929 44 D HN 0.092 nan 8.370 nan 0.000 0.492 45 S N -1.462 114.222 115.700 -0.025 0.000 2.345 45 S HA -0.217 4.252 4.470 -0.001 0.000 0.220 45 S C 1.959 176.574 174.600 0.025 0.000 1.031 45 S CA 0.948 59.127 58.200 -0.034 0.000 0.996 45 S CB -0.668 62.456 63.200 -0.127 0.000 0.882 45 S HN 0.499 nan 8.310 nan 0.000 0.445 46 Y N 0.764 121.048 120.300 -0.028 0.000 2.165 46 Y HA -0.241 4.308 4.550 -0.001 0.000 0.286 46 Y C 2.098 178.095 175.900 0.162 0.000 1.155 46 Y CA 2.231 60.400 58.100 0.116 0.000 1.164 46 Y CB -0.881 37.796 38.460 0.361 0.000 0.978 46 Y HN 0.486 nan 8.280 nan 0.000 0.513 47 Y N 0.492 120.924 120.300 0.220 0.000 2.053 47 Y HA -0.333 4.216 4.550 -0.001 0.000 0.277 47 Y C 2.199 178.011 175.900 -0.146 0.000 1.159 47 Y CA 2.368 60.469 58.100 0.002 0.000 1.125 47 Y CB -0.776 37.563 38.460 -0.201 0.000 0.969 47 Y HN 0.168 nan 8.280 nan 0.000 0.492 48 L N -0.721 120.460 121.223 -0.071 0.000 2.079 48 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 48 L C 2.339 179.121 176.870 -0.146 0.000 1.081 48 L CA 1.845 56.633 54.840 -0.086 0.000 0.752 48 L CB -0.963 41.116 42.059 0.032 0.000 0.896 48 L HN 0.298 nan 8.230 nan 0.000 0.433 49 T N -1.844 112.571 114.554 -0.231 0.000 2.720 49 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 49 T C 1.658 176.072 174.700 -0.478 0.000 1.037 49 T CA 1.680 63.578 62.100 -0.338 0.000 1.144 49 T CB -0.294 68.301 68.868 -0.456 0.000 0.864 49 T HN 0.469 nan 8.240 nan 0.000 0.444 50 H N -0.847 117.997 119.070 -0.377 0.000 2.482 50 H HA 0.209 4.764 4.556 -0.001 0.000 0.286 50 H C 1.727 176.760 175.328 -0.491 0.000 1.017 50 H CA 0.558 56.371 56.048 -0.392 0.000 1.322 50 H CB -0.140 29.344 29.762 -0.464 0.000 1.426 50 H HN 0.251 nan 8.280 nan 0.000 0.546 51 F N 1.550 121.124 119.950 -0.627 0.000 2.134 51 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 51 F C 2.400 177.985 175.800 -0.358 0.000 1.097 51 F CA 1.132 58.753 58.000 -0.631 0.000 1.264 51 F CB -0.544 38.018 39.000 -0.731 0.000 1.001 51 F HN 0.136 nan 8.300 nan 0.000 0.479 52 A N 0.126 122.786 122.820 -0.267 0.000 1.902 52 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 52 A C 2.223 179.657 177.584 -0.250 0.000 1.181 52 A CA 1.944 53.846 52.037 -0.226 0.000 0.623 52 A CB -0.666 18.284 19.000 -0.083 0.000 0.818 52 A HN 0.465 nan 8.150 nan 0.000 0.443 53 K N -0.561 119.702 120.400 -0.229 0.000 2.097 53 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 53 K C 1.630 178.154 176.600 -0.128 0.000 1.050 53 K CA 1.248 57.431 56.287 -0.174 0.000 0.938 53 K CB -0.191 32.297 32.500 -0.019 0.000 0.718 53 K HN 0.295 nan 8.250 nan 0.000 0.442 54 V N 1.272 121.062 119.914 -0.206 0.000 2.809 54 V HA -0.176 3.943 4.120 -0.001 0.000 0.256 54 V C 2.017 178.029 176.094 -0.136 0.000 1.080 54 V CA 1.428 63.660 62.300 -0.113 0.000 1.102 54 V CB -0.358 31.218 31.823 -0.411 0.000 0.705 54 V HN 0.305 nan 8.190 nan 0.000 0.475 55 Q N -0.295 119.325 119.800 -0.302 0.000 2.123 55 Q HA -0.113 4.226 4.340 -0.001 0.000 0.199 55 Q C 2.503 178.460 176.000 -0.072 0.000 0.966 55 Q CA 1.657 57.326 55.803 -0.223 0.000 0.845 55 Q CB -0.063 28.492 28.738 -0.305 0.000 0.907 55 Q HN 0.614 nan 8.270 nan 0.000 0.439 56 S N 0.250 115.879 115.700 -0.118 0.000 2.368 56 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 56 S C 1.481 176.053 174.600 -0.046 0.000 1.029 56 S CA 0.879 59.002 58.200 -0.127 0.000 0.988 56 S CB -0.257 62.800 63.200 -0.238 0.000 0.838 56 S HN 0.265 nan 8.310 nan 0.000 0.462 57 F N 2.242 122.206 119.950 0.022 0.000 2.126 57 F HA -0.029 4.497 4.527 -0.002 0.000 0.299 57 F C 2.601 178.548 175.800 0.245 0.000 1.096 57 F CA 0.785 58.864 58.000 0.132 0.000 1.255 57 F CB -1.298 37.794 39.000 0.152 0.000 0.997 57 F HN 0.280 nan 8.300 nan 0.000 0.479 58 G N -0.672 108.343 108.800 0.359 0.000 2.446 58 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 58 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 58 G C 1.926 177.102 174.900 0.461 0.000 1.168 58 G CA 1.016 46.364 45.100 0.414 0.000 0.771 58 G HN 0.486 nan 8.290 nan 0.000 0.551 59 A N 1.380 124.329 122.820 0.216 0.000 1.865 59 A HA 0.209 4.528 4.320 -0.001 0.000 0.217 59 A C 2.841 180.426 177.584 0.002 0.000 1.191 59 A CA 2.480 54.550 52.037 0.055 0.000 0.623 59 A CB -1.028 17.957 19.000 -0.026 0.000 0.826 59 A HN 0.994 nan 8.150 nan 0.000 0.444 60 A N -2.238 120.583 122.820 0.001 0.000 2.084 60 A HA -0.123 4.196 4.320 -0.001 0.000 0.221 60 A C 1.783 179.214 177.584 -0.254 0.000 1.161 60 A CA 1.710 53.666 52.037 -0.134 0.000 0.653 60 A CB -0.670 18.235 19.000 -0.158 0.000 0.802 60 A HN 0.646 nan 8.150 nan 0.000 0.457 61 Y N -1.016 119.341 120.300 0.095 0.000 2.467 61 Y HA 0.506 5.055 4.550 -0.001 0.000 0.250 61 Y C 1.521 177.388 175.900 -0.054 0.000 1.155 61 Y CA -0.486 57.671 58.100 0.095 0.000 1.249 61 Y CB -0.247 38.343 38.460 0.216 0.000 1.146 61 Y HN 0.316 nan 8.280 nan 0.000 0.524 62 A N 0.970 123.692 122.820 -0.162 0.000 2.547 62 A HA 0.304 4.623 4.320 -0.001 0.000 0.233 62 A C 1.670 179.052 177.584 -0.336 0.000 1.067 62 A CA 0.684 52.359 52.037 -0.604 0.000 0.763 62 A CB 0.098 18.793 19.000 -0.508 0.000 1.007 62 A HN 0.463 nan 8.150 nan 0.000 0.506 63 K N 0.797 120.979 120.400 -0.362 0.000 2.486 63 K HA 0.145 4.464 4.320 -0.001 0.000 0.194 63 K C 0.306 176.837 176.600 -0.115 0.000 1.033 63 K CA 1.606 57.794 56.287 -0.165 0.000 1.004 63 K CB -0.681 31.747 32.500 -0.120 0.000 0.798 63 K HN 1.035 nan 8.250 nan 0.000 0.495 64 D N -3.271 117.047 120.400 -0.136 0.000 2.710 64 D HA 0.023 4.662 4.640 -0.001 0.000 0.276 64 D C 0.406 176.662 176.300 -0.073 0.000 1.267 64 D CA -0.603 53.354 54.000 -0.072 0.000 0.772 64 D CB 0.437 41.223 40.800 -0.023 0.000 1.299 64 D HN -0.120 nan 8.370 nan 0.000 0.421 65 L N 0.714 121.918 121.223 -0.031 0.000 2.079 65 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 65 L C 2.170 179.038 176.870 -0.003 0.000 1.081 65 L CA 1.670 56.496 54.840 -0.024 0.000 0.752 65 L CB -1.079 40.979 42.059 -0.002 0.000 0.896 65 L HN 0.648 nan 8.230 nan 0.000 0.433 66 Y N -0.464 119.788 120.300 -0.081 0.000 2.163 66 Y HA -0.255 4.294 4.550 -0.001 0.000 0.288 66 Y C 2.317 178.158 175.900 -0.097 0.000 1.136 66 Y CA 2.206 60.260 58.100 -0.076 0.000 1.147 66 Y CB -0.272 38.149 38.460 -0.064 0.000 0.987 66 Y HN 0.198 nan 8.280 nan 0.000 0.509 67 T N -0.620 113.732 114.554 -0.336 0.000 2.777 67 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 67 T C 1.707 176.186 174.700 -0.369 0.000 1.040 67 T CA 1.845 63.675 62.100 -0.449 0.000 1.141 67 T CB -0.666 67.970 68.868 -0.386 0.000 0.868 67 T HN 0.391 nan 8.240 nan 0.000 0.444 68 T N 1.323 115.715 114.554 -0.269 0.000 2.653 68 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 68 T C 2.233 176.824 174.700 -0.182 0.000 1.035 68 T CA 1.546 63.530 62.100 -0.193 0.000 1.154 68 T CB -0.897 67.886 68.868 -0.142 0.000 0.862 68 T HN 0.554 nan 8.240 nan 0.000 0.441 69 G N 1.455 110.135 108.800 -0.200 0.000 2.402 69 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.216 69 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.216 69 G C 1.767 176.529 174.900 -0.230 0.000 1.162 69 G CA 0.247 45.244 45.100 -0.171 0.000 0.777 69 G HN 0.305 nan 8.290 nan 0.000 0.539 70 R N -0.255 120.008 120.500 -0.395 0.000 2.088 70 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 70 R C 2.680 178.714 176.300 -0.443 0.000 1.136 70 R CA 1.265 57.092 56.100 -0.455 0.000 0.926 70 R CB -0.822 29.119 30.300 -0.598 0.000 0.837 70 R HN 0.279 nan 8.270 nan 0.000 0.429 71 M N 0.285 119.686 119.600 -0.331 0.000 2.144 71 M HA -0.129 4.350 4.480 -0.001 0.000 0.260 71 M C 2.346 178.587 176.300 -0.099 0.000 1.067 71 M CA 1.686 56.876 55.300 -0.184 0.000 1.095 71 M CB -1.233 31.372 32.600 0.009 0.000 1.365 71 M HN 0.168 nan 8.290 nan 0.000 0.406 72 A N 0.440 123.196 122.820 -0.106 0.000 1.898 72 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 72 A C 2.438 180.015 177.584 -0.012 0.000 1.181 72 A CA 2.352 54.353 52.037 -0.061 0.000 0.620 72 A CB -0.889 18.067 19.000 -0.074 0.000 0.819 72 A HN 0.609 nan 8.150 nan 0.000 0.442 73 S N -0.512 115.180 115.700 -0.014 0.000 2.368 73 S HA -0.248 4.221 4.470 -0.001 0.000 0.225 73 S C 1.795 176.512 174.600 0.195 0.000 1.030 73 S CA 1.446 59.691 58.200 0.076 0.000 0.999 73 S CB -1.097 62.148 63.200 0.075 0.000 0.844 73 S HN 0.755 nan 8.310 nan 0.000 0.459 74 H N 1.569 120.662 119.070 0.039 0.000 2.352 74 H HA -0.017 4.538 4.556 -0.001 0.000 0.299 74 H C 2.686 178.065 175.328 0.086 0.000 1.097 74 H CA 0.960 57.054 56.048 0.077 0.000 1.311 74 H CB -0.314 29.498 29.762 0.084 0.000 1.377 74 H HN 0.617 nan 8.280 nan 0.000 0.504 75 A N 0.994 123.908 122.820 0.156 0.000 1.908 75 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 75 A C 2.214 179.866 177.584 0.113 0.000 1.181 75 A CA 1.747 53.819 52.037 0.059 0.000 0.627 75 A CB -0.637 18.348 19.000 -0.025 0.000 0.818 75 A HN 0.453 nan 8.150 nan 0.000 0.445 76 Q N -0.997 118.876 119.800 0.122 0.000 2.181 76 Q HA -0.133 4.207 4.340 -0.001 0.000 0.205 76 Q C 2.116 178.267 176.000 0.251 0.000 0.980 76 Q CA 1.266 57.164 55.803 0.159 0.000 0.862 76 Q CB -0.397 28.415 28.738 0.124 0.000 0.905 76 Q HN 0.708 nan 8.270 nan 0.000 0.429 77 G N -0.609 108.346 108.800 0.258 0.000 2.414 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.215 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.215 77 G C 1.332 176.422 174.900 0.318 0.000 1.188 77 G CA 1.198 46.492 45.100 0.323 0.000 0.783 77 G HN 0.297 nan 8.290 nan 0.000 0.537 78 T N -0.011 114.706 114.554 0.272 0.000 2.778 78 T HA -0.228 4.121 4.350 -0.001 0.000 0.269 78 T C 1.927 176.769 174.700 0.236 0.000 1.050 78 T CA 1.503 63.762 62.100 0.266 0.000 1.137 78 T CB -0.295 68.724 68.868 0.252 0.000 0.860 78 T HN 0.411 nan 8.240 nan 0.000 0.468 79 Y N 1.731 122.096 120.300 0.107 0.000 2.395 79 Y HA -0.006 4.543 4.550 -0.001 0.000 0.293 79 Y C 2.226 178.182 175.900 0.095 0.000 1.123 79 Y CA 0.737 58.877 58.100 0.065 0.000 1.227 79 Y CB -0.036 38.442 38.460 0.030 0.000 1.012 79 Y HN 0.081 nan 8.280 nan 0.000 0.552 80 E N 0.636 120.882 120.200 0.076 0.000 2.028 80 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 80 E C 2.424 179.041 176.600 0.029 0.000 0.988 80 E CA 1.067 57.471 56.400 0.007 0.000 0.799 80 E CB -0.946 28.839 29.700 0.142 0.000 0.755 80 E HN 0.504 nan 8.360 nan 0.000 0.447 81 A N 2.368 125.303 122.820 0.192 0.000 1.837 81 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 81 A C 2.133 179.795 177.584 0.131 0.000 1.210 81 A CA 2.066 54.245 52.037 0.237 0.000 0.632 81 A CB -0.856 18.362 19.000 0.364 0.000 0.843 81 A HN 0.249 nan 8.150 nan 0.000 0.448 82 E N -0.918 119.342 120.200 0.100 0.000 2.279 82 E HA -0.281 4.068 4.350 -0.001 0.000 0.205 82 E C 1.772 178.365 176.600 -0.011 0.000 1.028 82 E CA 2.117 58.543 56.400 0.043 0.000 0.830 82 E CB -0.247 29.453 29.700 -0.000 0.000 0.736 82 E HN 0.501 nan 8.360 nan 0.000 0.478 83 M N -0.154 119.381 119.600 -0.109 0.000 2.257 83 M HA 0.110 4.589 4.480 -0.001 0.000 0.260 83 M C 2.145 178.474 176.300 0.047 0.000 1.102 83 M CA 1.790 57.014 55.300 -0.126 0.000 1.169 83 M CB -0.707 31.666 32.600 -0.377 0.000 1.323 83 M HN 0.057 nan 8.290 nan 0.000 0.447 84 A N 0.412 123.249 122.820 0.030 0.000 1.873 84 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 84 A C 1.958 179.647 177.584 0.175 0.000 1.193 84 A CA 1.907 53.988 52.037 0.074 0.000 0.629 84 A CB -1.517 17.507 19.000 0.040 0.000 0.826 84 A HN 0.565 nan 8.150 nan 0.000 0.447 85 L N -0.920 120.434 121.223 0.218 0.000 2.711 85 L HA -0.031 4.308 4.340 -0.001 0.000 0.242 85 L C 1.791 178.934 176.870 0.454 0.000 1.153 85 L CA 0.866 55.922 54.840 0.360 0.000 0.898 85 L CB -0.612 41.543 42.059 0.160 0.000 1.044 85 L HN 0.673 nan 8.230 nan 0.000 0.437 86 H N -0.706 118.500 119.070 0.226 0.000 2.874 86 H HA 0.157 4.712 4.556 -0.001 0.000 0.264 86 H C 2.131 177.550 175.328 0.153 0.000 1.007 86 H CA -0.007 56.153 56.048 0.186 0.000 1.207 86 H CB 0.445 30.256 29.762 0.081 0.000 1.487 86 H HN 0.003 nan 8.280 nan 0.000 0.505 87 R N 0.593 121.168 120.500 0.125 0.000 2.092 87 R HA -0.060 4.279 4.340 -0.001 0.000 0.231 87 R C 1.345 177.629 176.300 -0.026 0.000 1.119 87 R CA 1.596 57.717 56.100 0.034 0.000 0.970 87 R CB 0.151 30.483 30.300 0.053 0.000 0.864 87 R HN 0.621 nan 8.270 nan 0.000 0.440 88 E N -0.247 119.954 120.200 0.000 0.000 2.279 88 E HA -0.004 4.345 4.350 -0.001 0.000 0.199 88 E C 1.820 178.340 176.600 -0.134 0.000 0.893 88 E CA 0.245 56.565 56.400 -0.133 0.000 0.978 88 E CB -0.814 28.717 29.700 -0.282 0.000 0.964 88 E HN 0.164 nan 8.360 nan 0.000 0.486 89 F N 2.407 122.397 119.950 0.067 0.000 2.529 89 F HA 0.041 4.567 4.527 -0.002 0.000 0.297 89 F C 2.299 178.144 175.800 0.074 0.000 1.114 89 F CA 0.985 59.074 58.000 0.149 0.000 1.467 89 F CB -0.276 38.924 39.000 0.333 0.000 1.096 89 F HN 0.191 nan 8.300 nan 0.000 0.586 90 A N -0.670 122.170 122.820 0.034 0.000 2.044 90 A HA 0.002 4.321 4.320 -0.001 0.000 0.213 90 A C 2.110 179.663 177.584 -0.051 0.000 1.169 90 A CA 0.657 52.620 52.037 -0.123 0.000 0.724 90 A CB -0.184 18.396 19.000 -0.700 0.000 0.840 90 A HN 0.335 nan 8.150 nan 0.000 0.463 91 E N 0.077 120.242 120.200 -0.059 0.000 2.045 91 E HA 0.054 4.403 4.350 -0.001 0.000 0.190 91 E C 1.676 178.264 176.600 -0.020 0.000 0.968 91 E CA 0.471 56.848 56.400 -0.039 0.000 0.813 91 E CB -0.231 29.435 29.700 -0.057 0.000 0.780 91 E HN 0.511 nan 8.360 nan 0.000 0.455 92 L N 1.278 122.472 121.223 -0.048 0.000 2.456 92 L HA -0.123 4.216 4.340 -0.001 0.000 0.225 92 L C 0.817 177.689 176.870 0.002 0.000 1.142 92 L CA 0.626 55.431 54.840 -0.058 0.000 0.796 92 L CB -0.517 41.457 42.059 -0.142 0.000 0.920 92 L HN 0.081 nan 8.230 nan 0.000 0.446 93 L N 0.330 121.590 121.223 0.061 0.000 2.313 93 L HA 0.210 4.549 4.340 -0.001 0.000 0.283 93 L C 0.795 177.720 176.870 0.092 0.000 1.013 93 L CA -0.647 54.265 54.840 0.119 0.000 0.816 93 L CB 1.629 43.822 42.059 0.223 0.000 1.236 93 L HN -0.029 nan 8.230 nan 0.000 0.419 94 E N 3.523 123.777 120.200 0.091 0.000 2.413 94 E HA 0.002 4.351 4.350 -0.001 0.000 0.204 94 E C 0.286 176.939 176.600 0.089 0.000 1.275 94 E CA 0.266 56.712 56.400 0.077 0.000 1.090 94 E CB -0.578 29.167 29.700 0.074 0.000 1.145 94 E HN 0.483 nan 8.360 nan 0.000 0.472 95 I N 2.307 122.937 120.570 0.100 0.000 2.680 95 I HA -0.110 4.059 4.170 -0.001 0.000 0.286 95 I C 1.364 177.535 176.117 0.090 0.000 1.144 95 I CA 0.145 61.510 61.300 0.108 0.000 1.370 95 I CB -0.094 37.979 38.000 0.122 0.000 1.420 95 I HN 0.014 nan 8.210 nan 0.000 0.540 96 S N 4.607 120.360 115.700 0.088 0.000 2.623 96 S HA 0.239 4.708 4.470 -0.001 0.000 0.278 96 S C 0.935 175.582 174.600 0.078 0.000 1.148 96 S CA -0.235 58.010 58.200 0.075 0.000 1.028 96 S CB 1.302 64.543 63.200 0.068 0.000 1.145 96 S HN 0.734 nan 8.310 nan 0.000 0.523 97 E N -0.423 119.818 120.200 0.068 0.000 2.307 97 E HA 0.108 4.458 4.350 -0.001 0.000 0.195 97 E C 0.925 177.566 176.600 0.069 0.000 0.975 97 E CA 0.200 56.640 56.400 0.066 0.000 0.878 97 E CB -0.284 29.448 29.700 0.054 0.000 0.845 97 E HN 0.738 nan 8.360 nan 0.000 0.488 98 E N 0.548 120.787 120.200 0.066 0.000 2.296 98 E HA 0.059 4.408 4.350 -0.001 0.000 0.196 98 E C 0.311 176.959 176.600 0.079 0.000 1.143 98 E CA -0.007 56.431 56.400 0.065 0.000 1.145 98 E CB 0.373 30.104 29.700 0.053 0.000 1.215 98 E HN 0.385 nan 8.360 nan 0.000 0.447 99 E N -0.372 119.886 120.200 0.098 0.000 3.441 99 E HA 0.124 4.473 4.350 -0.001 0.000 0.195 99 E C 1.607 178.307 176.600 0.167 0.000 1.172 99 E CA -0.338 56.138 56.400 0.127 0.000 1.457 99 E CB 0.211 29.989 29.700 0.130 0.000 1.388 99 E HN -0.001 nan 8.360 nan 0.000 0.551 100 R N 1.763 122.348 120.500 0.142 0.000 2.117 100 R HA -0.164 4.176 4.340 -0.001 0.000 0.243 100 R C 2.338 178.740 176.300 0.170 0.000 1.143 100 R CA 1.652 57.834 56.100 0.136 0.000 0.968 100 R CB -0.173 30.163 30.300 0.059 0.000 0.863 100 R HN -0.013 nan 8.270 nan 0.000 0.444 101 K N 0.492 120.968 120.400 0.126 0.000 2.057 101 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 101 K C 1.687 178.362 176.600 0.125 0.000 1.050 101 K CA 1.462 57.815 56.287 0.111 0.000 0.935 101 K CB -0.014 32.532 32.500 0.077 0.000 0.715 101 K HN 0.158 nan 8.250 nan 0.000 0.439 102 A N 0.526 123.421 122.820 0.125 0.000 2.238 102 A HA 0.088 4.407 4.320 -0.001 0.000 0.208 102 A C 0.402 178.056 177.584 0.117 0.000 1.177 102 A CA -0.411 51.684 52.037 0.098 0.000 0.804 102 A CB -0.537 18.510 19.000 0.077 0.000 0.823 102 A HN 0.418 nan 8.150 nan 0.000 0.482 103 F N 1.208 121.181 119.950 0.038 0.000 2.518 103 F HA 0.402 4.928 4.527 -0.001 0.000 0.359 103 F C 0.063 175.878 175.800 0.026 0.000 1.118 103 F CA 0.339 58.359 58.000 0.033 0.000 1.287 103 F CB 0.634 39.657 39.000 0.037 0.000 1.132 103 F HN -0.134 nan 8.300 nan 0.000 0.587 104 K N 6.923 126.653 120.400 -1.116 0.000 2.535 104 K HA 0.318 4.637 4.320 -0.001 0.000 0.251 104 K C -2.793 173.160 176.600 -1.079 0.000 0.942 104 K CA -1.857 53.969 56.287 -0.768 0.000 0.798 104 K CB 1.957 34.263 32.500 -0.324 0.000 1.267 104 K HN 0.343 nan 8.250 nan 0.000 0.434 105 P HA 0.007 nan 4.420 nan 0.000 0.269 105 P C -0.045 177.158 177.300 -0.161 0.000 1.209 105 P CA -0.071 62.634 63.100 -0.658 0.000 0.776 105 P CB 0.642 31.642 31.700 -1.167 0.000 0.876 106 S N 2.013 117.571 115.700 -0.237 0.000 2.652 106 S HA 0.322 4.791 4.470 -0.001 0.000 0.270 106 S C -1.758 172.522 174.600 -0.533 0.000 1.243 106 S CA -1.231 56.781 58.200 -0.314 0.000 0.999 106 S CB 0.300 63.325 63.200 -0.292 0.000 0.973 106 S HN 0.201 nan 8.310 nan 0.000 0.544 107 P HA -0.137 nan 4.420 nan 0.000 0.214 107 P C 1.561 178.647 177.300 -0.356 0.000 1.172 107 P CA 1.998 64.399 63.100 -1.165 0.000 0.925 107 P CB -0.459 30.636 31.700 -1.009 0.000 0.793 108 T N -0.601 113.798 114.554 -0.258 0.000 2.652 108 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 108 T C 1.869 176.598 174.700 0.050 0.000 1.039 108 T CA 1.904 63.962 62.100 -0.070 0.000 1.153 108 T CB -1.135 67.651 68.868 -0.138 0.000 0.863 108 T HN 0.077 nan 8.240 nan 0.000 0.428 109 A N 0.387 123.211 122.820 0.006 0.000 1.908 109 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 109 A C 2.104 179.867 177.584 0.299 0.000 1.181 109 A CA 1.816 54.014 52.037 0.268 0.000 0.627 109 A CB -1.102 17.985 19.000 0.145 0.000 0.818 109 A HN 0.599 nan 8.150 nan 0.000 0.445 110 Y N 1.251 121.606 120.300 0.091 0.000 2.114 110 Y HA -0.216 4.333 4.550 -0.002 0.000 0.284 110 Y C 2.866 178.841 175.900 0.125 0.000 1.143 110 Y CA 1.972 60.174 58.100 0.171 0.000 1.135 110 Y CB -0.435 38.158 38.460 0.223 0.000 0.980 110 Y HN 0.322 nan 8.280 nan 0.000 0.499 111 S N -0.338 115.458 115.700 0.160 0.000 2.359 111 S HA -0.254 4.215 4.470 -0.001 0.000 0.224 111 S C 1.747 176.175 174.600 -0.287 0.000 1.035 111 S CA 1.498 59.716 58.200 0.030 0.000 1.018 111 S CB -0.949 62.341 63.200 0.151 0.000 0.876 111 S HN 0.607 nan 8.310 nan 0.000 0.448 112 Y N 3.043 122.986 120.300 -0.595 0.000 2.097 112 Y HA -0.221 4.328 4.550 -0.001 0.000 0.282 112 Y C 2.956 178.679 175.900 -0.295 0.000 1.152 112 Y CA 1.773 59.437 58.100 -0.726 0.000 1.136 112 Y CB -1.511 36.791 38.460 -0.263 0.000 0.975 112 Y HN 0.455 nan 8.280 nan 0.000 0.498 113 T N -2.740 111.728 114.554 -0.143 0.000 2.759 113 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 113 T C 2.238 176.799 174.700 -0.232 0.000 1.042 113 T CA 1.690 63.603 62.100 -0.311 0.000 1.140 113 T CB -0.918 67.785 68.868 -0.276 0.000 0.864 113 T HN 0.249 nan 8.240 nan 0.000 0.455 114 S N 0.978 116.555 115.700 -0.205 0.000 2.359 114 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 114 S C 1.876 176.472 174.600 -0.006 0.000 1.035 114 S CA 1.559 59.699 58.200 -0.101 0.000 1.018 114 S CB -0.620 62.498 63.200 -0.138 0.000 0.876 114 S HN 0.875 nan 8.310 nan 0.000 0.448 115 H N 1.274 120.288 119.070 -0.092 0.000 2.387 115 H HA 0.044 4.599 4.556 -0.001 0.000 0.299 115 H C 1.936 177.249 175.328 -0.025 0.000 1.099 115 H CA 1.907 57.953 56.048 -0.002 0.000 1.315 115 H CB -0.298 29.503 29.762 0.064 0.000 1.380 115 H HN 0.337 nan 8.280 nan 0.000 0.513 116 M N -1.014 118.375 119.600 -0.350 0.000 2.175 116 M HA -0.151 4.328 4.480 -0.001 0.000 0.264 116 M C 1.623 177.688 176.300 -0.392 0.000 1.063 116 M CA 1.428 56.453 55.300 -0.459 0.000 1.119 116 M CB -0.248 32.061 32.600 -0.486 0.000 1.377 116 M HN 0.299 nan 8.290 nan 0.000 0.415 117 Y N -0.076 120.082 120.300 -0.237 0.000 2.314 117 Y HA -0.098 4.451 4.550 -0.001 0.000 0.293 117 Y C 2.549 178.311 175.900 -0.231 0.000 1.129 117 Y CA 1.179 59.148 58.100 -0.219 0.000 1.201 117 Y CB -0.590 37.766 38.460 -0.174 0.000 0.999 117 Y HN 0.180 nan 8.280 nan 0.000 0.541 118 R N 0.326 120.797 120.500 -0.048 0.000 2.091 118 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 118 R C 2.489 178.718 176.300 -0.118 0.000 1.136 118 R CA 1.729 57.795 56.100 -0.056 0.000 0.959 118 R CB -0.373 29.931 30.300 0.006 0.000 0.856 118 R HN 0.452 nan 8.270 nan 0.000 0.437 119 S N -0.179 115.406 115.700 -0.191 0.000 2.383 119 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 119 S C 2.041 176.511 174.600 -0.216 0.000 1.030 119 S CA 1.581 59.670 58.200 -0.185 0.000 1.002 119 S CB -0.657 62.413 63.200 -0.217 0.000 0.829 119 S HN 0.183 nan 8.310 nan 0.000 0.467 120 V N 1.876 121.634 119.914 -0.259 0.000 2.469 120 V HA -0.106 4.013 4.120 -0.001 0.000 0.251 120 V C 2.466 178.335 176.094 -0.375 0.000 1.064 120 V CA 1.314 63.391 62.300 -0.371 0.000 1.066 120 V CB -0.902 30.583 31.823 -0.564 0.000 0.667 120 V HN 0.431 nan 8.190 nan 0.000 0.461 121 L N 1.041 122.113 121.223 -0.252 0.000 2.456 121 L HA -0.073 4.266 4.340 -0.001 0.000 0.224 121 L C 2.634 179.406 176.870 -0.163 0.000 1.148 121 L CA 2.153 56.887 54.840 -0.178 0.000 0.825 121 L CB -1.518 40.477 42.059 -0.108 0.000 0.937 121 L HN 0.655 nan 8.230 nan 0.000 0.450 122 S N -0.942 114.644 115.700 -0.190 0.000 2.428 122 S HA 0.010 4.479 4.470 -0.001 0.000 0.230 122 S C 1.761 176.240 174.600 -0.201 0.000 1.014 122 S CA 0.759 58.869 58.200 -0.149 0.000 0.957 122 S CB -0.215 62.913 63.200 -0.121 0.000 0.784 122 S HN 0.497 nan 8.310 nan 0.000 0.499 123 G N 1.438 109.995 108.800 -0.404 0.000 2.162 123 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 123 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 123 G C -0.080 174.575 174.900 -0.409 0.000 0.976 123 G CA 0.258 45.018 45.100 -0.566 0.000 0.655 123 G HN 0.703 nan 8.290 nan 0.000 0.533 124 N N -0.196 118.337 118.700 -0.278 0.000 2.444 124 N HA 0.429 5.168 4.740 -0.001 0.000 0.262 124 N C 0.965 176.459 175.510 -0.027 0.000 0.974 124 N CA -0.628 52.372 53.050 -0.083 0.000 0.933 124 N CB 0.750 39.211 38.487 -0.044 0.000 1.137 124 N HN 0.005 nan 8.380 nan 0.000 0.498 125 F N 4.575 124.504 119.950 -0.034 0.000 2.126 125 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 125 F C 2.014 177.837 175.800 0.038 0.000 1.096 125 F CA 1.907 59.924 58.000 0.029 0.000 1.255 125 F CB -0.232 38.811 39.000 0.072 0.000 0.997 125 F HN 0.660 nan 8.300 nan 0.000 0.479 126 A N 0.357 123.191 122.820 0.023 0.000 1.849 126 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 126 A C 2.145 179.704 177.584 -0.042 0.000 1.202 126 A CA 2.164 54.175 52.037 -0.044 0.000 0.629 126 A CB -1.188 17.809 19.000 -0.005 0.000 0.834 126 A HN 0.552 nan 8.150 nan 0.000 0.447 127 E N -0.476 119.714 120.200 -0.017 0.000 2.118 127 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 127 E C 1.901 178.482 176.600 -0.031 0.000 0.992 127 E CA 1.303 57.713 56.400 0.017 0.000 0.804 127 E CB -0.351 29.345 29.700 -0.006 0.000 0.741 127 E HN 0.723 nan 8.360 nan 0.000 0.458 128 I N 0.495 120.987 120.570 -0.131 0.000 2.315 128 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 128 I C 2.356 178.383 176.117 -0.149 0.000 1.117 128 I CA 0.456 61.659 61.300 -0.162 0.000 1.404 128 I CB -0.075 37.822 38.000 -0.171 0.000 1.071 128 I HN 0.134 nan 8.210 nan 0.000 0.419 129 L N 1.103 122.190 121.223 -0.227 0.000 2.072 129 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 129 L C 2.600 179.569 176.870 0.166 0.000 1.079 129 L CA 1.892 56.666 54.840 -0.110 0.000 0.752 129 L CB -0.762 41.148 42.059 -0.249 0.000 0.906 129 L HN 0.159 nan 8.230 nan 0.000 0.436 130 A N -0.470 122.518 122.820 0.282 0.000 1.908 130 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 130 A C 2.404 180.184 177.584 0.327 0.000 1.181 130 A CA 1.880 54.202 52.037 0.474 0.000 0.627 130 A CB -1.115 18.210 19.000 0.541 0.000 0.818 130 A HN 0.520 nan 8.150 nan 0.000 0.445 131 A N -0.913 122.025 122.820 0.197 0.000 2.067 131 A HA 0.145 4.465 4.320 -0.001 0.000 0.219 131 A C 2.004 179.672 177.584 0.141 0.000 1.158 131 A CA 1.233 53.366 52.037 0.160 0.000 0.661 131 A CB -0.396 18.564 19.000 -0.067 0.000 0.801 131 A HN 0.468 nan 8.150 nan 0.000 0.452 132 L N -1.096 120.202 121.223 0.125 0.000 2.446 132 L HA 0.035 4.374 4.340 -0.001 0.000 0.219 132 L C 2.238 179.283 176.870 0.291 0.000 1.116 132 L CA -0.054 54.892 54.840 0.178 0.000 0.844 132 L CB -0.189 41.929 42.059 0.099 0.000 0.970 132 L HN 0.357 nan 8.230 nan 0.000 0.457 133 L N 1.441 122.833 121.223 0.282 0.000 1.994 133 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 133 L C -0.472 176.620 176.870 0.370 0.000 1.071 133 L CA 2.231 57.291 54.840 0.367 0.000 0.745 133 L CB -1.550 40.663 42.059 0.257 0.000 0.892 133 L HN 0.047 nan 8.230 nan 0.000 0.431 134 P HA -0.119 nan 4.420 nan 0.000 0.219 134 P C 1.900 179.238 177.300 0.064 0.000 1.146 134 P CA 1.588 64.706 63.100 0.029 0.000 0.808 134 P CB -0.262 31.236 31.700 -0.336 0.000 0.779 135 C N -2.761 116.559 119.300 0.034 0.000 2.413 135 C HA -0.170 4.289 4.460 -0.001 0.000 0.276 135 C C 2.377 177.287 174.990 -0.133 0.000 1.248 135 C CA 0.707 59.613 59.018 -0.187 0.000 1.742 135 C CB -2.040 25.512 27.740 -0.313 0.000 2.017 135 C HN 0.196 nan 8.230 nan 0.000 0.481 136 Y N -1.016 119.362 120.300 0.130 0.000 2.134 136 Y HA -0.096 4.454 4.550 -0.001 0.000 0.283 136 Y C 2.520 178.714 175.900 0.490 0.000 1.108 136 Y CA 1.501 59.739 58.100 0.229 0.000 1.096 136 Y CB -1.145 37.395 38.460 0.132 0.000 1.005 136 Y HN 0.292 nan 8.280 nan 0.000 0.487 137 W N 0.880 122.483 121.300 0.505 0.000 2.318 137 W HA -0.266 4.393 4.660 -0.001 0.000 0.313 137 W C 2.339 179.206 176.519 0.580 0.000 1.221 137 W CA 1.693 59.388 57.345 0.583 0.000 1.266 137 W CB -1.000 28.853 29.460 0.655 0.000 1.150 137 W HN 0.200 nan 8.180 nan 0.000 0.496 138 L N -0.897 120.515 121.223 0.315 0.000 2.201 138 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 138 L C 2.330 179.238 176.870 0.064 0.000 1.105 138 L CA 1.412 56.017 54.840 -0.392 0.000 0.775 138 L CB -0.697 40.705 42.059 -1.095 0.000 0.913 138 L HN -0.129 nan 8.230 nan 0.000 0.440 139 Y N -1.617 118.724 120.300 0.067 0.000 2.395 139 Y HA -0.232 4.317 4.550 -0.001 0.000 0.293 139 Y C 2.244 178.216 175.900 0.120 0.000 1.123 139 Y CA 1.442 59.558 58.100 0.027 0.000 1.227 139 Y CB -0.290 38.050 38.460 -0.201 0.000 1.012 139 Y HN 0.311 nan 8.280 nan 0.000 0.552 140 Y N 0.870 121.397 120.300 0.378 0.000 2.184 140 Y HA -0.129 4.420 4.550 -0.001 0.000 0.290 140 Y C 2.157 178.247 175.900 0.318 0.000 1.129 140 Y CA 1.632 59.955 58.100 0.371 0.000 1.144 140 Y CB -0.315 38.507 38.460 0.602 0.000 0.995 140 Y HN -0.038 nan 8.280 nan 0.000 0.513 141 E N -0.310 120.036 120.200 0.244 0.000 2.209 141 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 141 E C 2.335 179.018 176.600 0.139 0.000 0.993 141 E CA 1.278 57.784 56.400 0.177 0.000 0.819 141 E CB -0.274 29.753 29.700 0.545 0.000 0.745 141 E HN 0.417 nan 8.360 nan 0.000 0.477 142 V N 0.153 120.182 119.914 0.192 0.000 2.649 142 V HA -0.062 4.058 4.120 -0.001 0.000 0.248 142 V C 2.272 178.367 176.094 0.002 0.000 1.054 142 V CA 1.538 63.935 62.300 0.161 0.000 1.073 142 V CB -0.360 31.512 31.823 0.082 0.000 0.699 142 V HN 0.281 nan 8.190 nan 0.000 0.463 143 G N 0.833 109.585 108.800 -0.080 0.000 2.408 143 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 143 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 143 G C 1.391 176.218 174.900 -0.122 0.000 1.150 143 G CA 0.977 46.003 45.100 -0.124 0.000 0.776 143 G HN 0.687 nan 8.290 nan 0.000 0.542 144 E N 0.569 120.638 120.200 -0.217 0.000 2.112 144 E HA -0.000 4.349 4.350 -0.001 0.000 0.190 144 E C 1.745 178.320 176.600 -0.040 0.000 0.979 144 E CA 0.528 56.836 56.400 -0.153 0.000 0.814 144 E CB -0.270 29.281 29.700 -0.248 0.000 0.762 144 E HN 0.256 nan 8.360 nan 0.000 0.460 145 K N 0.443 120.799 120.400 -0.073 0.000 2.643 145 K HA 0.040 4.359 4.320 -0.001 0.000 0.193 145 K C 1.100 177.704 176.600 0.006 0.000 1.027 145 K CA 0.390 56.645 56.287 -0.052 0.000 1.033 145 K CB 0.065 32.457 32.500 -0.180 0.000 0.827 145 K HN 0.216 nan 8.250 nan 0.000 0.500 146 L N -0.742 120.489 121.223 0.014 0.000 3.174 146 L HA 0.114 4.453 4.340 -0.001 0.000 0.283 146 L C 1.324 178.198 176.870 0.007 0.000 1.187 146 L CA -0.011 54.847 54.840 0.029 0.000 1.018 146 L CB 0.352 42.446 42.059 0.058 0.000 1.433 146 L HN 0.077 nan 8.230 nan 0.000 0.593 147 L N -0.436 120.754 121.223 -0.054 0.000 2.093 147 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 147 L C 1.601 178.328 176.870 -0.238 0.000 1.085 147 L CA 1.437 56.173 54.840 -0.174 0.000 0.755 147 L CB -0.384 41.492 42.059 -0.305 0.000 0.904 147 L HN 0.420 nan 8.230 nan 0.000 0.435 148 H N -2.191 116.879 119.070 0.000 0.000 2.547 148 H HA 0.108 4.663 4.556 -0.001 0.000 0.274 148 H C 0.322 175.649 175.328 -0.001 0.000 1.024 148 H CA -0.450 55.598 56.048 -0.001 0.000 1.155 148 H CB -0.265 29.490 29.762 -0.012 0.000 1.344 148 H HN 0.219 nan 8.280 nan 0.000 0.598 149 C N 0.301 119.639 119.300 0.062 0.000 2.370 149 C HA 0.233 4.692 4.460 -0.001 0.000 0.354 149 C C 0.610 175.621 174.990 0.035 0.000 1.218 149 C CA -0.666 58.378 59.018 0.044 0.000 2.154 149 C CB 0.878 28.636 27.740 0.031 0.000 2.391 149 C HN 0.532 nan 8.230 nan 0.000 0.540 150 D N 2.348 122.767 120.400 0.031 0.000 2.456 150 D HA 0.354 4.993 4.640 -0.001 0.000 0.287 150 D C -1.543 174.780 176.300 0.038 0.000 1.186 150 D CA -0.801 53.219 54.000 0.032 0.000 0.916 150 D CB 0.573 41.389 40.800 0.026 0.000 1.029 150 D HN 0.412 nan 8.370 nan 0.000 0.498 151 P HA 0.372 nan 4.420 nan 0.000 0.312 151 P C 0.229 177.595 177.300 0.110 0.000 1.307 151 P CA -0.462 62.688 63.100 0.084 0.000 0.738 151 P CB 0.724 32.487 31.700 0.106 0.000 1.422 152 G N -0.826 108.097 108.800 0.205 0.000 4.632 152 G HA2 0.395 4.354 3.960 -0.001 0.000 0.244 152 G HA3 0.395 4.354 3.960 -0.001 0.000 0.244 152 G C -1.188 173.706 174.900 -0.009 0.000 1.070 152 G CA -0.013 45.145 45.100 0.096 0.000 0.791 152 G HN 0.477 nan 8.290 nan 0.000 0.544 153 H N -0.380 118.714 119.070 0.040 0.000 3.026 153 H HA 0.323 4.878 4.556 -0.002 0.000 0.352 153 H C -2.256 173.017 175.328 -0.092 0.000 1.090 153 H CA -1.357 54.666 56.048 -0.041 0.000 1.268 153 H CB 2.752 32.460 29.762 -0.091 0.000 1.816 153 H HN -0.052 nan 8.280 nan 0.000 0.518 154 P HA -0.101 nan 4.420 nan 0.000 0.229 154 P C 0.802 178.001 177.300 -0.168 0.000 1.150 154 P CA 1.076 64.118 63.100 -0.097 0.000 0.765 154 P CB 0.510 32.136 31.700 -0.123 0.000 0.783 155 I N -2.939 117.506 120.570 -0.208 0.000 2.900 155 I HA -0.048 4.121 4.170 -0.001 0.000 0.251 155 I C 0.931 176.962 176.117 -0.143 0.000 1.102 155 I CA 0.312 61.406 61.300 -0.343 0.000 1.457 155 I CB 0.213 37.858 38.000 -0.591 0.000 1.285 155 I HN -0.258 nan 8.210 nan 0.000 0.459 156 Y N 1.891 122.125 120.300 -0.109 0.000 2.542 156 Y HA 0.046 4.596 4.550 -0.001 0.000 0.326 156 Y C 1.829 177.786 175.900 0.095 0.000 1.218 156 Y CA 0.368 58.406 58.100 -0.104 0.000 1.277 156 Y CB -0.604 37.729 38.460 -0.212 0.000 1.064 156 Y HN 0.394 nan 8.280 nan 0.000 0.499 157 Q N -1.700 118.251 119.800 0.252 0.000 2.563 157 Q HA 0.015 4.354 4.340 -0.001 0.000 0.236 157 Q C 1.841 177.980 176.000 0.232 0.000 0.792 157 Q CA -0.000 55.929 55.803 0.211 0.000 0.960 157 Q CB 0.026 28.838 28.738 0.123 0.000 1.304 157 Q HN 0.025 nan 8.270 nan 0.000 0.566 158 K N 1.170 121.687 120.400 0.195 0.000 2.127 158 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 158 K C 1.432 178.310 176.600 0.464 0.000 1.047 158 K CA 1.694 58.105 56.287 0.207 0.000 0.927 158 K CB -0.442 32.042 32.500 -0.027 0.000 0.716 158 K HN 0.266 nan 8.250 nan 0.000 0.450 159 W N 0.900 122.520 121.300 0.533 0.000 2.353 159 W HA -0.085 4.574 4.660 -0.001 0.000 0.319 159 W C 1.730 178.381 176.519 0.219 0.000 1.207 159 W CA 2.208 59.809 57.345 0.427 0.000 1.291 159 W CB -0.421 29.302 29.460 0.437 0.000 1.159 159 W HN 0.038 nan 8.180 nan 0.000 0.478 160 I N 0.641 121.438 120.570 0.378 0.000 2.185 160 I HA -0.325 3.844 4.170 -0.001 0.000 0.246 160 I C 2.498 178.602 176.117 -0.021 0.000 1.088 160 I CA 1.782 63.163 61.300 0.136 0.000 1.347 160 I CB -1.446 36.672 38.000 0.197 0.000 1.041 160 I HN 0.244 nan 8.210 nan 0.000 0.415 161 G N -0.026 108.797 108.800 0.039 0.000 2.422 161 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 161 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 161 G C 1.590 176.477 174.900 -0.023 0.000 1.140 161 G CA 1.210 46.322 45.100 0.019 0.000 0.775 161 G HN 0.307 nan 8.290 nan 0.000 0.545 162 T N 0.609 115.097 114.554 -0.110 0.000 2.564 162 T HA -0.137 4.212 4.350 -0.001 0.000 0.259 162 T C 1.944 176.461 174.700 -0.304 0.000 1.087 162 T CA 1.272 63.240 62.100 -0.219 0.000 1.184 162 T CB -0.436 68.172 68.868 -0.434 0.000 0.864 162 T HN 0.270 nan 8.240 nan 0.000 0.403 163 Y N 1.253 121.293 120.300 -0.434 0.000 2.632 163 Y HA 0.259 4.808 4.550 -0.002 0.000 0.301 163 Y C 2.307 177.982 175.900 -0.375 0.000 1.172 163 Y CA -0.166 57.528 58.100 -0.676 0.000 1.328 163 Y CB -0.614 37.340 38.460 -0.843 0.000 1.016 163 Y HN 0.313 nan 8.280 nan 0.000 0.529 164 G N -0.945 107.805 108.800 -0.083 0.000 3.020 164 G HA2 0.204 4.163 3.960 -0.001 0.000 0.217 164 G HA3 0.204 4.163 3.960 -0.001 0.000 0.217 164 G C 1.284 176.275 174.900 0.152 0.000 1.144 164 G CA 0.321 45.440 45.100 0.031 0.000 0.760 164 G HN 0.465 nan 8.290 nan 0.000 0.548 165 G N 0.097 108.998 108.800 0.169 0.000 2.379 165 G HA2 0.137 4.096 3.960 -0.001 0.000 0.287 165 G HA3 0.137 4.096 3.960 -0.001 0.000 0.287 165 G C 0.494 175.568 174.900 0.290 0.000 1.422 165 G CA 0.618 45.852 45.100 0.223 0.000 1.081 165 G HN 0.099 nan 8.290 nan 0.000 0.569 166 D N -2.373 118.192 120.400 0.276 0.000 2.469 166 D HA -0.035 4.604 4.640 -0.001 0.000 0.240 166 D C 1.889 178.328 176.300 0.233 0.000 1.087 166 D CA -0.195 53.944 54.000 0.231 0.000 0.876 166 D CB 0.086 40.994 40.800 0.181 0.000 1.160 166 D HN 0.421 nan 8.370 nan 0.000 0.497 167 W N 0.858 122.234 121.300 0.126 0.000 2.374 167 W HA -0.118 4.541 4.660 -0.002 0.000 0.288 167 W C 1.588 178.170 176.519 0.106 0.000 1.218 167 W CA 1.014 58.419 57.345 0.100 0.000 1.245 167 W CB -0.772 28.751 29.460 0.106 0.000 1.126 167 W HN -0.071 nan 8.180 nan 0.000 0.545 168 F N 1.237 121.081 119.950 -0.177 0.000 2.234 168 F HA -0.017 4.509 4.527 -0.001 0.000 0.296 168 F C 2.778 178.371 175.800 -0.345 0.000 1.089 168 F CA 1.972 59.753 58.000 -0.366 0.000 1.343 168 F CB -0.590 38.401 39.000 -0.015 0.000 1.040 168 F HN -0.267 nan 8.300 nan 0.000 0.498 169 R N 0.723 121.142 120.500 -0.134 0.000 2.091 169 R HA -0.215 4.124 4.340 -0.001 0.000 0.238 169 R C 2.101 178.151 176.300 -0.415 0.000 1.136 169 R CA 2.018 57.804 56.100 -0.524 0.000 0.959 169 R CB -0.712 29.364 30.300 -0.373 0.000 0.856 169 R HN 0.419 nan 8.270 nan 0.000 0.437 170 Q N -0.164 119.465 119.800 -0.284 0.000 2.045 170 Q HA -0.223 4.116 4.340 -0.001 0.000 0.206 170 Q C 2.258 178.053 176.000 -0.341 0.000 0.991 170 Q CA 2.090 57.750 55.803 -0.238 0.000 0.851 170 Q CB -0.041 28.610 28.738 -0.144 0.000 0.911 170 Q HN 0.392 nan 8.270 nan 0.000 0.418 171 Q N -0.258 119.228 119.800 -0.523 0.000 2.062 171 Q HA -0.193 4.146 4.340 -0.001 0.000 0.209 171 Q C 2.280 177.880 176.000 -0.666 0.000 0.996 171 Q CA 1.658 57.051 55.803 -0.682 0.000 0.859 171 Q CB -0.919 27.222 28.738 -0.995 0.000 0.920 171 Q HN 0.292 nan 8.270 nan 0.000 0.415 172 V N 1.536 121.074 119.914 -0.627 0.000 2.220 172 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 172 V C 2.405 178.268 176.094 -0.384 0.000 1.049 172 V CA 2.221 64.245 62.300 -0.460 0.000 1.003 172 V CB -0.739 30.918 31.823 -0.277 0.000 0.634 172 V HN 0.411 nan 8.190 nan 0.000 0.444 173 E N -0.277 119.723 120.200 -0.333 0.000 2.086 173 E HA -0.347 4.002 4.350 -0.001 0.000 0.205 173 E C 2.309 178.795 176.600 -0.189 0.000 1.027 173 E CA 2.145 58.400 56.400 -0.242 0.000 0.830 173 E CB -0.195 29.401 29.700 -0.174 0.000 0.751 173 E HN 0.716 nan 8.360 nan 0.000 0.456 174 E N -0.150 119.946 120.200 -0.173 0.000 2.033 174 E HA -0.283 4.066 4.350 -0.001 0.000 0.199 174 E C 2.204 178.757 176.600 -0.079 0.000 1.011 174 E CA 1.525 57.868 56.400 -0.094 0.000 0.815 174 E CB 0.021 29.689 29.700 -0.054 0.000 0.755 174 E HN 0.238 nan 8.360 nan 0.000 0.451 175 Q N 0.204 119.908 119.800 -0.160 0.000 2.135 175 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 175 Q C 2.446 178.435 176.000 -0.018 0.000 0.981 175 Q CA 1.282 57.021 55.803 -0.108 0.000 0.856 175 Q CB -0.264 28.273 28.738 -0.335 0.000 0.902 175 Q HN 0.523 nan 8.270 nan 0.000 0.425 176 I N 1.243 121.736 120.570 -0.128 0.000 2.179 176 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 176 I C 2.000 178.142 176.117 0.042 0.000 1.088 176 I CA 0.947 62.170 61.300 -0.127 0.000 1.357 176 I CB -0.474 37.268 38.000 -0.431 0.000 1.051 176 I HN 0.210 nan 8.210 nan 0.000 0.409 177 N N 0.948 119.644 118.700 -0.007 0.000 2.058 177 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 177 N C 1.959 177.518 175.510 0.081 0.000 1.037 177 N CA 1.351 54.420 53.050 0.032 0.000 0.848 177 N CB -0.461 38.029 38.487 0.006 0.000 1.021 177 N HN 0.331 nan 8.380 nan 0.000 0.422 178 R N 0.044 120.602 120.500 0.097 0.000 2.091 178 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 178 R C 2.221 178.618 176.300 0.163 0.000 1.136 178 R CA 1.101 57.279 56.100 0.131 0.000 0.959 178 R CB -0.448 29.946 30.300 0.156 0.000 0.856 178 R HN 0.168 nan 8.270 nan 0.000 0.437 179 F N 1.927 121.910 119.950 0.054 0.000 2.046 179 F HA -0.278 4.248 4.527 -0.001 0.000 0.297 179 F C 1.899 177.738 175.800 0.064 0.000 1.123 179 F CA 2.064 60.110 58.000 0.077 0.000 1.199 179 F CB -0.503 38.570 39.000 0.121 0.000 0.972 179 F HN 0.063 nan 8.300 nan 0.000 0.474 180 D N 0.124 120.556 120.400 0.055 0.000 2.104 180 D HA -0.242 4.397 4.640 -0.001 0.000 0.194 180 D C 2.206 178.437 176.300 -0.116 0.000 0.994 180 D CA 1.702 55.663 54.000 -0.066 0.000 0.830 180 D CB -0.443 40.406 40.800 0.081 0.000 0.959 180 D HN 0.567 nan 8.370 nan 0.000 0.452 181 E N 0.473 120.651 120.200 -0.037 0.000 2.085 181 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 181 E C 2.461 179.018 176.600 -0.071 0.000 0.994 181 E CA 0.686 57.066 56.400 -0.033 0.000 0.801 181 E CB -0.116 29.593 29.700 0.015 0.000 0.743 181 E HN 0.211 nan 8.360 nan 0.000 0.453 182 L N 0.229 121.405 121.223 -0.077 0.000 1.994 182 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 182 L C 2.687 179.418 176.870 -0.231 0.000 1.071 182 L CA 1.221 56.006 54.840 -0.091 0.000 0.745 182 L CB -0.491 41.552 42.059 -0.026 0.000 0.892 182 L HN 0.259 nan 8.230 nan 0.000 0.431 183 A N -0.315 122.242 122.820 -0.439 0.000 1.865 183 A HA -0.315 4.004 4.320 -0.001 0.000 0.217 183 A C 2.163 179.466 177.584 -0.469 0.000 1.191 183 A CA 2.015 53.662 52.037 -0.650 0.000 0.623 183 A CB -0.776 17.556 19.000 -1.113 0.000 0.826 183 A HN 0.506 nan 8.150 nan 0.000 0.444 184 E N 0.695 120.700 120.200 -0.325 0.000 2.197 184 E HA -0.269 4.080 4.350 -0.001 0.000 0.205 184 E C 0.641 177.148 176.600 -0.156 0.000 1.029 184 E CA 1.661 57.944 56.400 -0.195 0.000 0.828 184 E CB -0.321 29.312 29.700 -0.111 0.000 0.737 184 E HN 0.944 nan 8.360 nan 0.000 0.464 185 N N -0.464 118.150 118.700 -0.144 0.000 2.598 185 N HA 0.175 4.914 4.740 -0.001 0.000 0.309 185 N C -1.266 174.184 175.510 -0.101 0.000 1.645 185 N CA -0.479 52.510 53.050 -0.101 0.000 0.936 185 N CB 1.350 39.798 38.487 -0.064 0.000 1.323 185 N HN -0.169 nan 8.380 nan 0.000 0.497 186 S N 0.406 116.021 115.700 -0.141 0.000 2.542 186 S HA 0.388 4.857 4.470 -0.001 0.000 0.293 186 S C 0.452 174.988 174.600 -0.108 0.000 1.089 186 S CA -0.772 57.357 58.200 -0.118 0.000 0.961 186 S CB 1.762 64.870 63.200 -0.153 0.000 1.062 186 S HN 0.442 nan 8.310 nan 0.000 0.483 187 T N 0.492 115.006 114.554 -0.067 0.000 2.649 187 T HA 0.054 4.403 4.350 -0.001 0.000 0.337 187 T C 1.001 175.670 174.700 -0.053 0.000 1.070 187 T CA 0.012 62.084 62.100 -0.048 0.000 1.052 187 T CB 0.221 69.074 68.868 -0.025 0.000 0.994 187 T HN 0.552 nan 8.240 nan 0.000 0.544 188 E N 0.238 120.422 120.200 -0.026 0.000 2.047 188 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 188 E C 2.133 178.739 176.600 0.011 0.000 0.987 188 E CA 1.316 57.712 56.400 -0.006 0.000 0.799 188 E CB -0.474 29.233 29.700 0.011 0.000 0.752 188 E HN 0.900 nan 8.360 nan 0.000 0.449 189 E N 0.624 120.831 120.200 0.011 0.000 2.049 189 E HA -0.179 4.170 4.350 -0.001 0.000 0.198 189 E C 2.139 178.755 176.600 0.026 0.000 1.007 189 E CA 1.462 57.875 56.400 0.022 0.000 0.809 189 E CB 0.115 29.824 29.700 0.015 0.000 0.749 189 E HN -0.016 nan 8.360 nan 0.000 0.450 190 V N 0.713 120.629 119.914 0.003 0.000 2.490 190 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 190 V C 2.343 178.439 176.094 0.003 0.000 1.061 190 V CA 1.850 64.150 62.300 -0.001 0.000 1.064 190 V CB -0.437 31.370 31.823 -0.028 0.000 0.670 190 V HN 0.248 nan 8.190 nan 0.000 0.461 191 R N 0.020 120.501 120.500 -0.032 0.000 2.062 191 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 191 R C 2.491 178.911 176.300 0.201 0.000 1.136 191 R CA 1.465 57.542 56.100 -0.038 0.000 0.948 191 R CB -0.667 29.539 30.300 -0.155 0.000 0.845 191 R HN 0.508 nan 8.270 nan 0.000 0.430 192 A N 1.675 124.590 122.820 0.159 0.000 1.917 192 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 192 A C 1.904 179.594 177.584 0.177 0.000 1.182 192 A CA 1.464 53.605 52.037 0.173 0.000 0.633 192 A CB -0.289 18.777 19.000 0.111 0.000 0.819 192 A HN 0.089 nan 8.150 nan 0.000 0.448 193 K N -0.648 119.837 120.400 0.142 0.000 2.026 193 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 193 K C 2.061 178.788 176.600 0.211 0.000 1.048 193 K CA 1.690 58.062 56.287 0.142 0.000 0.929 193 K CB -0.544 32.012 32.500 0.093 0.000 0.713 193 K HN 0.630 nan 8.250 nan 0.000 0.439 194 M N 0.642 120.389 119.600 0.245 0.000 2.108 194 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 194 M C 2.368 178.972 176.300 0.508 0.000 1.066 194 M CA 1.630 57.158 55.300 0.380 0.000 1.107 194 M CB -0.310 32.508 32.600 0.363 0.000 1.356 194 M HN 0.063 nan 8.290 nan 0.000 0.406 195 K N 0.435 121.109 120.400 0.457 0.000 2.025 195 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 195 K C 1.940 178.732 176.600 0.321 0.000 1.049 195 K CA 1.356 57.851 56.287 0.347 0.000 0.933 195 K CB -0.054 32.578 32.500 0.221 0.000 0.714 195 K HN 0.275 nan 8.250 nan 0.000 0.438 196 E N 0.722 121.073 120.200 0.253 0.000 2.033 196 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 196 E C 1.730 178.471 176.600 0.235 0.000 1.011 196 E CA 1.781 58.296 56.400 0.192 0.000 0.815 196 E CB -0.171 29.621 29.700 0.154 0.000 0.755 196 E HN 0.445 nan 8.360 nan 0.000 0.451 197 N N -0.624 118.261 118.700 0.309 0.000 2.223 197 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 197 N C 1.768 177.531 175.510 0.422 0.000 1.016 197 N CA 0.714 54.008 53.050 0.406 0.000 0.863 197 N CB -0.167 38.520 38.487 0.333 0.000 0.983 197 N HN 0.105 nan 8.380 nan 0.000 0.429 198 F N 1.641 121.754 119.950 0.272 0.000 2.098 198 F HA -0.107 4.419 4.527 -0.002 0.000 0.294 198 F C 2.158 178.085 175.800 0.213 0.000 1.107 198 F CA 0.929 59.083 58.000 0.257 0.000 1.234 198 F CB -0.472 38.678 39.000 0.250 0.000 1.002 198 F HN -0.252 nan 8.300 nan 0.000 0.472 199 V N 1.024 121.204 119.914 0.443 0.000 2.332 199 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 199 V C 2.425 178.465 176.094 -0.090 0.000 1.055 199 V CA 2.181 64.629 62.300 0.246 0.000 1.038 199 V CB -0.626 31.322 31.823 0.208 0.000 0.651 199 V HN 0.381 nan 8.190 nan 0.000 0.450 200 I N -0.090 120.400 120.570 -0.132 0.000 2.179 200 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 200 I C 2.530 178.487 176.117 -0.267 0.000 1.088 200 I CA 1.690 62.776 61.300 -0.357 0.000 1.357 200 I CB -0.442 37.300 38.000 -0.430 0.000 1.051 200 I HN 0.273 nan 8.210 nan 0.000 0.409 201 S N 0.375 116.051 115.700 -0.040 0.000 2.382 201 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 201 S C 2.188 176.697 174.600 -0.153 0.000 1.027 201 S CA 1.528 59.801 58.200 0.121 0.000 0.991 201 S CB -0.226 63.170 63.200 0.328 0.000 0.823 201 S HN 0.389 nan 8.310 nan 0.000 0.469 202 S N 0.924 116.523 115.700 -0.168 0.000 2.359 202 S HA -0.164 4.305 4.470 -0.001 0.000 0.224 202 S C 1.649 176.122 174.600 -0.211 0.000 1.035 202 S CA 1.550 59.658 58.200 -0.153 0.000 1.018 202 S CB -0.621 62.682 63.200 0.172 0.000 0.876 202 S HN 0.677 nan 8.310 nan 0.000 0.448 203 Y N 1.342 121.278 120.300 -0.606 0.000 2.114 203 Y HA -0.293 4.256 4.550 -0.002 0.000 0.282 203 Y C 2.065 177.620 175.900 -0.575 0.000 1.165 203 Y CA 1.584 59.083 58.100 -1.001 0.000 1.148 203 Y CB -0.771 36.783 38.460 -1.509 0.000 0.972 203 Y HN 0.199 nan 8.280 nan 0.000 0.504 204 Y N 0.983 120.882 120.300 -0.668 0.000 2.207 204 Y HA -0.202 4.347 4.550 -0.001 0.000 0.287 204 Y C 2.542 177.890 175.900 -0.919 0.000 1.156 204 Y CA 1.717 59.270 58.100 -0.911 0.000 1.182 204 Y CB -0.502 37.224 38.460 -1.222 0.000 0.979 204 Y HN 0.216 nan 8.280 nan 0.000 0.521 205 E N -0.955 118.841 120.200 -0.673 0.000 2.077 205 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 205 E C 2.081 178.369 176.600 -0.519 0.000 0.989 205 E CA 1.294 57.348 56.400 -0.577 0.000 0.800 205 E CB -0.722 28.722 29.700 -0.426 0.000 0.746 205 E HN 0.633 nan 8.360 nan 0.000 0.452 206 Y N 1.905 121.995 120.300 -0.350 0.000 2.224 206 Y HA -0.194 4.355 4.550 -0.002 0.000 0.289 206 Y C 2.197 178.007 175.900 -0.151 0.000 1.146 206 Y CA 1.602 59.664 58.100 -0.063 0.000 1.182 206 Y CB 0.046 38.575 38.460 0.114 0.000 0.983 206 Y HN -0.020 nan 8.280 nan 0.000 0.524 207 Q N -0.727 118.840 119.800 -0.388 0.000 2.172 207 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 207 Q C 2.216 178.006 176.000 -0.349 0.000 0.964 207 Q CA 1.311 56.876 55.803 -0.397 0.000 0.855 207 Q CB -0.815 27.652 28.738 -0.451 0.000 0.918 207 Q HN 0.598 nan 8.270 nan 0.000 0.444 208 F N -0.120 119.508 119.950 -0.538 0.000 2.161 208 F HA -0.232 4.294 4.527 -0.001 0.000 0.300 208 F C 1.677 177.156 175.800 -0.535 0.000 1.089 208 F CA 1.301 58.997 58.000 -0.508 0.000 1.282 208 F CB -0.156 38.472 39.000 -0.620 0.000 1.010 208 F HN 0.084 nan 8.300 nan 0.000 0.485 209 W N -0.234 120.829 121.300 -0.395 0.000 2.353 209 W HA -0.074 4.585 4.660 -0.001 0.000 0.319 209 W C 2.739 178.895 176.519 -0.605 0.000 1.207 209 W CA 0.952 57.846 57.345 -0.750 0.000 1.291 209 W CB -1.312 27.347 29.460 -1.335 0.000 1.159 209 W HN 0.010 nan 8.180 nan 0.000 0.478 210 G N 0.525 109.174 108.800 -0.252 0.000 2.475 210 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.220 210 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.220 210 G C 1.439 176.324 174.900 -0.024 0.000 1.125 210 G CA 1.240 46.361 45.100 0.034 0.000 0.755 210 G HN 0.231 nan 8.290 nan 0.000 0.565 211 M N 0.862 120.360 119.600 -0.170 0.000 2.099 211 M HA 0.060 4.539 4.480 -0.001 0.000 0.262 211 M C 2.724 178.970 176.300 -0.090 0.000 1.067 211 M CA 1.870 57.063 55.300 -0.178 0.000 1.124 211 M CB -0.248 32.151 32.600 -0.334 0.000 1.353 211 M HN 0.262 nan 8.290 nan 0.000 0.410 212 A N -0.672 122.076 122.820 -0.120 0.000 1.930 212 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 212 A C 1.911 179.525 177.584 0.050 0.000 1.175 212 A CA 1.217 53.273 52.037 0.032 0.000 0.627 212 A CB -1.178 17.626 19.000 -0.327 0.000 0.815 212 A HN 0.703 nan 8.150 nan 0.000 0.443 213 Y N 0.478 120.768 120.300 -0.017 0.000 2.163 213 Y HA -0.123 4.426 4.550 -0.002 0.000 0.288 213 Y C 2.381 178.272 175.900 -0.015 0.000 1.136 213 Y CA 1.907 60.105 58.100 0.164 0.000 1.147 213 Y CB -0.143 38.468 38.460 0.251 0.000 0.987 213 Y HN 0.240 nan 8.280 nan 0.000 0.509 214 R N 0.347 120.833 120.500 -0.024 0.000 2.299 214 R HA 0.006 4.346 4.340 -0.001 0.000 0.197 214 R C 0.282 176.375 176.300 -0.346 0.000 0.971 214 R CA 0.632 56.638 56.100 -0.157 0.000 1.030 214 R CB -0.064 30.190 30.300 -0.078 0.000 0.932 214 R HN 0.187 nan 8.270 nan 0.000 0.477 215 K N 1.327 121.345 120.400 -0.638 0.000 3.071 215 K HA -0.212 4.107 4.320 -0.001 0.000 0.265 215 K C -0.418 175.691 176.600 -0.819 0.000 1.060 215 K CA 0.604 56.083 56.287 -1.346 0.000 0.767 215 K CB -1.324 30.722 32.500 -0.756 0.000 1.241 215 K HN 0.424 nan 8.250 nan 0.000 0.486 216 E N 0.444 120.380 120.200 -0.440 0.000 2.604 216 E HA 0.013 4.362 4.350 -0.001 0.000 0.267 216 E C 0.584 177.138 176.600 -0.078 0.000 0.970 216 E CA 0.989 57.281 56.400 -0.179 0.000 0.956 216 E CB 0.378 29.990 29.700 -0.147 0.000 0.939 216 E HN 0.397 nan 8.360 nan 0.000 0.465 217 G N 2.661 111.402 108.800 -0.100 0.000 2.818 217 G HA2 0.262 4.221 3.960 -0.001 0.000 0.286 217 G HA3 0.262 4.221 3.960 -0.001 0.000 0.286 217 G C -0.689 174.154 174.900 -0.094 0.000 1.364 217 G CA -0.720 44.358 45.100 -0.035 0.000 0.938 217 G HN 0.753 nan 8.290 nan 0.000 0.490 218 W N -0.219 121.045 121.300 -0.060 0.000 2.518 218 W HA 0.138 4.797 4.660 -0.001 0.000 0.273 218 W C 2.671 179.163 176.519 -0.045 0.000 1.247 218 W CA 1.060 58.369 57.345 -0.060 0.000 1.288 218 W CB 0.177 29.586 29.460 -0.085 0.000 1.107 218 W HN 0.417 nan 8.180 nan 0.000 0.586 219 S N 0.163 115.958 115.700 0.159 0.000 2.371 219 S HA -0.150 4.319 4.470 -0.001 0.000 0.221 219 S C 1.062 175.685 174.600 0.039 0.000 1.036 219 S CA 1.322 59.574 58.200 0.086 0.000 0.965 219 S CB -0.632 62.603 63.200 0.059 0.000 0.845 219 S HN 0.157 nan 8.310 nan 0.000 0.475 220 D N 2.030 122.438 120.400 0.014 0.000 3.111 220 D HA -0.229 4.410 4.640 -0.001 0.000 0.190 220 D C 1.962 178.258 176.300 -0.007 0.000 1.141 220 D CA 2.109 56.102 54.000 -0.011 0.000 0.888 220 D CB -0.582 40.194 40.800 -0.040 0.000 0.905 220 D HN 0.565 nan 8.370 nan 0.000 0.497 221 S N -0.910 114.788 115.700 -0.003 0.000 2.522 221 S HA 0.301 4.770 4.470 -0.001 0.000 0.227 221 S C 0.926 175.534 174.600 0.014 0.000 0.986 221 S CA 0.235 58.437 58.200 0.002 0.000 0.929 221 S CB 0.048 63.248 63.200 0.000 0.000 0.769 221 S HN 0.407 nan 8.310 nan 0.000 0.529 222 A N 0.000 122.832 122.820 0.020 0.000 2.254 222 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 222 A CA 0.000 52.050 52.037 0.021 0.000 0.836 222 A CB 0.000 19.017 19.000 0.029 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486