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 3pcf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.265 121.836 120.570 0.002 0.000 2.471 2 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 2 I C 0.485 176.604 176.117 0.002 0.000 1.079 2 I CA 0.249 61.550 61.300 0.002 0.000 1.398 2 I CB 0.081 38.083 38.000 0.002 0.000 1.403 2 I HN 0.246 nan 8.210 nan 0.000 0.530 3 E N 5.682 125.883 120.200 0.002 0.000 2.210 3 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 3 E C -0.533 176.068 176.600 0.002 0.000 0.883 3 E CA -0.909 55.492 56.400 0.002 0.000 0.761 3 E CB 2.632 32.333 29.700 0.002 0.000 1.156 3 E HN 0.190 nan 8.360 nan 0.000 0.412 4 L N 1.234 122.459 121.223 0.002 0.000 2.569 4 L HA 0.405 4.745 4.340 -0.000 0.000 0.247 4 L C 0.509 177.380 176.870 0.002 0.000 1.135 4 L CA -0.722 54.119 54.840 0.002 0.000 0.812 4 L CB 0.092 42.153 42.059 0.003 0.000 1.431 4 L HN 0.467 nan 8.230 nan 0.000 0.499 5 L N 2.448 123.672 121.223 0.001 0.000 2.456 5 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 5 L C -1.799 175.072 176.870 0.002 0.000 1.189 5 L CA -1.488 53.352 54.840 0.001 0.000 0.846 5 L CB 0.072 42.131 42.059 0.001 0.000 1.111 5 L HN 0.486 nan 8.230 nan 0.000 0.475 6 P HA 0.117 nan 4.420 nan 0.000 0.279 6 P C -0.707 176.596 177.300 0.004 0.000 1.239 6 P CA -0.572 62.529 63.100 0.003 0.000 0.789 6 P CB 0.890 32.591 31.700 0.002 0.000 0.933 7 E N 1.341 121.545 120.200 0.007 0.000 2.392 7 E HA 0.057 4.407 4.350 -0.000 0.000 0.264 7 E C -0.464 176.143 176.600 0.011 0.000 1.024 7 E CA -0.185 56.221 56.400 0.010 0.000 0.903 7 E CB 0.339 30.048 29.700 0.015 0.000 0.963 7 E HN 0.331 nan 8.360 nan 0.000 0.432 8 T N 6.545 121.106 114.554 0.012 0.000 2.867 8 T HA 0.099 4.449 4.350 -0.000 0.000 0.297 8 T C -2.171 172.540 174.700 0.018 0.000 0.989 8 T CA -0.938 61.169 62.100 0.011 0.000 1.159 8 T CB 0.379 69.252 68.868 0.009 0.000 0.928 8 T HN 0.416 nan 8.240 nan 0.000 0.538 9 P HA 0.173 nan 4.420 nan 0.000 0.268 9 P C -0.042 177.274 177.300 0.027 0.000 1.205 9 P CA -0.320 62.790 63.100 0.016 0.000 0.771 9 P CB 0.517 32.222 31.700 0.009 0.000 0.858 10 S N 1.988 117.710 115.700 0.038 0.000 2.593 10 S HA 0.206 4.675 4.470 -0.000 0.000 0.269 10 S C -0.373 174.252 174.600 0.042 0.000 1.334 10 S CA -0.261 57.977 58.200 0.063 0.000 1.015 10 S CB -0.052 63.198 63.200 0.084 0.000 0.912 10 S HN 0.336 nan 8.310 nan 0.000 0.541 11 Q N 0.915 120.747 119.800 0.052 0.000 2.456 11 Q HA 0.266 4.606 4.340 -0.000 0.000 0.284 11 Q C -0.546 175.485 176.000 0.052 0.000 1.061 11 Q CA -0.630 55.193 55.803 0.033 0.000 0.799 11 Q CB 1.563 30.311 28.738 0.016 0.000 1.445 11 Q HN 0.772 nan 8.270 nan 0.000 0.411 12 T N -0.294 114.281 114.554 0.034 0.000 2.900 12 T HA 0.244 4.593 4.350 -0.000 0.000 0.307 12 T C 1.157 175.876 174.700 0.031 0.000 1.065 12 T CA 0.739 62.865 62.100 0.044 0.000 1.105 12 T CB 0.610 69.484 68.868 0.010 0.000 0.979 12 T HN 0.624 nan 8.240 nan 0.000 0.544 13 A N 3.270 126.119 122.820 0.049 0.000 2.015 13 A HA 0.464 4.783 4.320 -0.000 0.000 0.219 13 A C 1.485 179.028 177.584 -0.069 0.000 1.163 13 A CA 1.089 53.111 52.037 -0.026 0.000 0.646 13 A CB -1.454 17.544 19.000 -0.004 0.000 0.806 13 A HN 2.024 nan 8.150 nan 0.000 0.448 14 G N -1.553 107.212 108.800 -0.059 0.000 2.795 14 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.664 14 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.664 14 G C -1.242 173.541 174.900 -0.196 0.000 1.381 14 G CA -0.161 44.866 45.100 -0.122 0.000 0.853 14 G HN 0.209 nan 8.290 nan 0.000 0.545 15 P HA -0.036 nan 4.420 nan 0.000 0.221 15 P C 0.779 177.819 177.300 -0.432 0.000 1.150 15 P CA 1.511 64.328 63.100 -0.471 0.000 0.800 15 P CB -0.000 31.238 31.700 -0.770 0.000 0.787 16 Y N -0.744 119.565 120.300 0.014 0.000 2.537 16 Y HA 0.130 4.679 4.550 -0.001 0.000 0.303 16 Y C 2.267 178.134 175.900 -0.055 0.000 1.176 16 Y CA -0.930 57.190 58.100 0.033 0.000 1.273 16 Y CB -1.405 37.059 38.460 0.008 0.000 1.110 16 Y HN -0.213 nan 8.280 nan 0.000 0.518 17 V N 0.300 120.128 119.914 -0.143 0.000 2.453 17 V HA -0.370 3.749 4.120 -0.000 0.000 0.252 17 V C 1.844 177.726 176.094 -0.354 0.000 1.068 17 V CA 2.358 64.459 62.300 -0.332 0.000 1.070 17 V CB -0.250 31.292 31.823 -0.468 0.000 0.664 17 V HN 0.555 nan 8.190 nan 0.000 0.461 18 H N 0.531 119.632 119.070 0.051 0.000 2.387 18 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 18 H C 2.228 177.566 175.328 0.017 0.000 1.099 18 H CA 2.176 58.271 56.048 0.078 0.000 1.315 18 H CB -0.606 29.288 29.762 0.219 0.000 1.380 18 H HN 0.650 nan 8.280 nan 0.000 0.513 19 I N -0.892 119.749 120.570 0.119 0.000 2.335 19 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 19 I C 2.180 178.285 176.117 -0.019 0.000 1.129 19 I CA 2.000 63.330 61.300 0.050 0.000 1.402 19 I CB -0.352 37.674 38.000 0.043 0.000 1.069 19 I HN 0.262 nan 8.210 nan 0.000 0.424 20 G N 1.287 110.043 108.800 -0.073 0.000 2.576 20 G HA2 0.196 4.155 3.960 -0.000 0.000 0.210 20 G HA3 0.196 4.155 3.960 -0.000 0.000 0.210 20 G C 1.493 176.311 174.900 -0.136 0.000 1.143 20 G CA 0.107 45.140 45.100 -0.110 0.000 0.819 20 G HN 0.395 nan 8.290 nan 0.000 0.534 21 L N -0.070 121.024 121.223 -0.215 0.000 2.766 21 L HA 0.519 4.859 4.340 -0.000 0.000 0.242 21 L C 0.827 177.722 176.870 0.041 0.000 1.136 21 L CA 0.201 54.925 54.840 -0.194 0.000 0.933 21 L CB 0.835 42.460 42.059 -0.723 0.000 1.241 21 L HN 0.224 nan 8.230 nan 0.000 0.522 22 A N -0.233 122.592 122.820 0.009 0.000 3.399 22 A HA 0.365 4.684 4.320 -0.000 0.000 0.262 22 A C 0.444 177.955 177.584 -0.122 0.000 1.145 22 A CA -0.369 51.636 52.037 -0.054 0.000 0.916 22 A CB 0.027 19.207 19.000 0.300 0.000 1.360 22 A HN 0.053 nan 8.150 nan 0.000 0.628 23 L N 0.592 121.719 121.223 -0.159 0.000 1.997 23 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 23 L C 2.662 179.449 176.870 -0.137 0.000 1.074 23 L CA 2.815 57.586 54.840 -0.115 0.000 0.763 23 L CB -0.585 41.416 42.059 -0.096 0.000 0.890 23 L HN 0.769 nan 8.230 nan 0.000 0.434 24 E N 0.062 120.105 120.200 -0.260 0.000 2.033 24 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 24 E C 2.173 178.686 176.600 -0.144 0.000 1.011 24 E CA 1.581 57.850 56.400 -0.218 0.000 0.815 24 E CB -1.341 28.167 29.700 -0.319 0.000 0.755 24 E HN 0.384 nan 8.360 nan 0.000 0.451 25 A N 1.425 124.136 122.820 -0.181 0.000 1.927 25 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 25 A C 2.485 180.057 177.584 -0.021 0.000 1.185 25 A CA 2.861 54.806 52.037 -0.153 0.000 0.639 25 A CB -1.183 17.725 19.000 -0.154 0.000 0.820 25 A HN 0.439 nan 8.150 nan 0.000 0.451 26 A N -1.818 121.051 122.820 0.081 0.000 2.121 26 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 26 A C 1.947 179.588 177.584 0.095 0.000 1.154 26 A CA 1.480 53.614 52.037 0.162 0.000 0.679 26 A CB -1.105 17.982 19.000 0.144 0.000 0.795 26 A HN 2.135 nan 8.150 nan 0.000 0.458 27 G N -0.739 108.082 108.800 0.035 0.000 2.212 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.255 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.255 27 G C -0.446 174.456 174.900 0.002 0.000 1.062 27 G CA 0.168 45.278 45.100 0.016 0.000 0.815 27 G HN 0.522 nan 8.290 nan 0.000 0.497 28 N N 0.395 119.089 118.700 -0.011 0.000 2.362 28 N HA 0.645 5.385 4.740 -0.000 0.000 0.299 28 N C -2.388 173.102 175.510 -0.033 0.000 1.170 28 N CA -1.638 51.402 53.050 -0.018 0.000 0.825 28 N CB 1.860 40.338 38.487 -0.014 0.000 1.299 28 N HN 0.108 nan 8.380 nan 0.000 0.502 29 P HA 0.030 nan 4.420 nan 0.000 0.266 29 P C -0.106 177.172 177.300 -0.037 0.000 1.195 29 P CA 0.042 63.125 63.100 -0.029 0.000 0.768 29 P CB 0.160 31.848 31.700 -0.020 0.000 0.838 30 T N 1.184 115.713 114.554 -0.042 0.000 2.881 30 T HA 0.494 4.844 4.350 -0.000 0.000 0.278 30 T C 0.513 175.200 174.700 -0.022 0.000 0.982 30 T CA -0.814 61.259 62.100 -0.045 0.000 0.989 30 T CB 1.201 70.033 68.868 -0.061 0.000 1.058 30 T HN 0.290 nan 8.240 nan 0.000 0.529 31 R N 0.066 120.558 120.500 -0.014 0.000 2.549 31 R HA 0.336 4.676 4.340 -0.000 0.000 0.259 31 R C 1.258 177.565 176.300 0.012 0.000 1.095 31 R CA -0.822 55.278 56.100 0.000 0.000 1.148 31 R CB 0.362 30.664 30.300 0.004 0.000 1.181 31 R HN 0.704 nan 8.270 nan 0.000 0.571 32 D N 0.903 121.314 120.400 0.019 0.000 2.106 32 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 32 D C -0.112 176.215 176.300 0.045 0.000 0.997 32 D CA 1.694 55.710 54.000 0.027 0.000 0.834 32 D CB 0.380 41.196 40.800 0.027 0.000 0.956 32 D HN 0.349 nan 8.370 nan 0.000 0.448 33 Q N 0.627 120.460 119.800 0.055 0.000 2.331 33 Q HA 0.292 4.631 4.340 -0.000 0.000 0.267 33 Q C -0.823 175.237 176.000 0.101 0.000 1.006 33 Q CA -0.409 55.447 55.803 0.089 0.000 0.818 33 Q CB 2.195 30.993 28.738 0.100 0.000 1.276 33 Q HN 0.026 nan 8.270 nan 0.000 0.450 34 E N 2.495 122.779 120.200 0.139 0.000 2.314 34 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 34 E C -0.783 175.977 176.600 0.267 0.000 0.884 34 E CA -0.725 55.768 56.400 0.155 0.000 0.753 34 E CB 2.316 32.073 29.700 0.095 0.000 1.213 34 E HN 0.545 nan 8.360 nan 0.000 0.432 35 I N 2.314 123.046 120.570 0.269 0.000 2.322 35 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 35 I C 0.377 176.796 176.117 0.503 0.000 1.060 35 I CA -0.186 61.313 61.300 0.331 0.000 1.309 35 I CB 0.663 38.767 38.000 0.174 0.000 1.415 35 I HN 0.277 nan 8.210 nan 0.000 0.492 36 W N 5.934 127.332 121.300 0.163 0.000 3.878 36 W HA 0.196 4.855 4.660 -0.001 0.000 0.372 36 W C 0.358 176.928 176.519 0.085 0.000 1.166 36 W CA -0.513 56.902 57.345 0.116 0.000 0.923 36 W CB 1.276 30.806 29.460 0.117 0.000 1.827 36 W HN 0.534 nan 8.180 nan 0.000 0.625 37 N N 1.673 119.975 118.700 -0.664 0.000 2.313 37 N HA 0.047 4.787 4.740 -0.000 0.000 0.207 37 N C -0.394 175.074 175.510 -0.070 0.000 1.141 37 N CA 0.061 52.817 53.050 -0.491 0.000 0.830 37 N CB -0.082 37.978 38.487 -0.711 0.000 1.008 37 N HN 0.135 nan 8.380 nan 0.000 0.481 38 R N 0.393 120.918 120.500 0.042 0.000 2.423 38 R HA 0.333 4.673 4.340 -0.000 0.000 0.293 38 R C 0.343 176.681 176.300 0.064 0.000 1.196 38 R CA -0.409 55.764 56.100 0.121 0.000 1.262 38 R CB 0.186 30.554 30.300 0.113 0.000 1.116 38 R HN -0.002 nan 8.270 nan 0.000 0.566 39 L N 1.335 122.573 121.223 0.024 0.000 2.156 39 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 39 L C 0.720 177.536 176.870 -0.089 0.000 1.095 39 L CA 1.221 55.992 54.840 -0.113 0.000 0.770 39 L CB -0.135 41.821 42.059 -0.173 0.000 0.914 39 L HN 0.524 nan 8.230 nan 0.000 0.439 40 A N -1.000 121.887 122.820 0.113 0.000 2.365 40 A HA 0.572 4.891 4.320 -0.000 0.000 0.318 40 A C -0.264 177.437 177.584 0.196 0.000 1.091 40 A CA -0.672 51.492 52.037 0.213 0.000 0.763 40 A CB 0.877 20.000 19.000 0.205 0.000 1.248 40 A HN 0.015 nan 8.150 nan 0.000 0.442 41 K N 2.580 123.093 120.400 0.188 0.000 2.118 41 K HA 0.332 4.652 4.320 -0.000 0.000 0.264 41 K C -1.554 175.183 176.600 0.228 0.000 1.000 41 K CA -1.918 54.461 56.287 0.152 0.000 0.929 41 K CB 1.143 33.701 32.500 0.097 0.000 1.021 41 K HN 0.446 nan 8.250 nan 0.000 0.463 42 P HA -0.233 nan 4.420 nan 0.000 0.217 42 P C 0.232 177.518 177.300 -0.024 0.000 1.148 42 P CA 1.574 64.669 63.100 -0.008 0.000 0.834 42 P CB 0.072 31.744 31.700 -0.047 0.000 0.783 43 D N -0.750 119.682 120.400 0.053 0.000 2.325 43 D HA 0.192 4.832 4.640 -0.000 0.000 0.234 43 D C 0.396 176.762 176.300 0.110 0.000 1.122 43 D CA -0.412 53.618 54.000 0.051 0.000 0.850 43 D CB -0.523 40.294 40.800 0.028 0.000 0.921 43 D HN 0.076 nan 8.370 nan 0.000 0.513 44 A N 1.596 124.549 122.820 0.221 0.000 2.327 44 A HA 0.547 4.867 4.320 -0.000 0.000 0.283 44 A C -2.267 175.414 177.584 0.162 0.000 1.127 44 A CA -1.264 50.874 52.037 0.168 0.000 0.810 44 A CB 0.447 19.544 19.000 0.161 0.000 1.066 44 A HN 0.069 nan 8.150 nan 0.000 0.492 45 P HA 0.488 nan 4.420 nan 0.000 0.274 45 P C 0.370 177.590 177.300 -0.133 0.000 1.231 45 P CA 0.985 64.063 63.100 -0.036 0.000 0.790 45 P CB 0.896 32.549 31.700 -0.079 0.000 0.951 46 G N 0.514 109.253 108.800 -0.102 0.000 2.479 46 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.686 46 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.686 46 G C -1.157 173.702 174.900 -0.069 0.000 1.295 46 G CA -0.757 44.244 45.100 -0.164 0.000 0.922 46 G HN 0.706 nan 8.290 nan 0.000 0.582 47 E N 0.594 120.733 120.200 -0.102 0.000 2.070 47 E HA 0.230 4.580 4.350 -0.000 0.000 0.282 47 E C 0.244 176.830 176.600 -0.023 0.000 1.104 47 E CA -0.539 55.847 56.400 -0.022 0.000 0.876 47 E CB -0.043 29.627 29.700 -0.050 0.000 1.055 47 E HN 0.489 nan 8.360 nan 0.000 0.401 48 H N 5.270 124.329 119.070 -0.018 0.000 2.964 48 H HA 0.131 4.687 4.556 -0.000 0.000 0.328 48 H C 0.435 175.792 175.328 0.048 0.000 1.030 48 H CA 0.517 56.580 56.048 0.024 0.000 1.445 48 H CB 0.407 30.194 29.762 0.041 0.000 1.449 48 H HN 0.501 nan 8.280 nan 0.000 0.581 49 I N 0.754 121.409 120.570 0.141 0.000 2.994 49 I HA 0.393 4.563 4.170 -0.000 0.000 0.306 49 I C -1.546 174.658 176.117 0.144 0.000 1.195 49 I CA -1.406 59.990 61.300 0.160 0.000 1.001 49 I CB 2.413 40.553 38.000 0.234 0.000 1.244 49 I HN 0.239 nan 8.210 nan 0.000 0.437 50 L N 4.586 125.881 121.223 0.120 0.000 2.341 50 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 50 L C -1.623 175.297 176.870 0.083 0.000 1.005 50 L CA -0.375 54.474 54.840 0.014 0.000 0.818 50 L CB 1.572 43.621 42.059 -0.017 0.000 1.259 50 L HN 0.667 nan 8.230 nan 0.000 0.418 51 L N 6.175 127.434 121.223 0.060 0.000 2.346 51 L HA 0.729 5.069 4.340 -0.000 0.000 0.274 51 L C -1.157 175.674 176.870 -0.064 0.000 1.007 51 L CA -1.006 53.930 54.840 0.159 0.000 0.818 51 L CB 1.917 44.175 42.059 0.333 0.000 1.284 51 L HN 0.643 nan 8.230 nan 0.000 0.424 52 L N 0.737 121.749 121.223 -0.351 0.000 2.582 52 L HA 1.062 5.401 4.340 -0.000 0.000 0.257 52 L C -0.644 175.571 176.870 -1.093 0.000 0.974 52 L CA -0.760 53.566 54.840 -0.857 0.000 0.851 52 L CB 1.148 42.951 42.059 -0.427 0.000 1.424 52 L HN 0.602 nan 8.230 nan 0.000 0.412 53 G N 0.537 108.374 108.800 -1.604 0.000 2.506 53 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 53 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 53 G C -2.074 172.377 174.900 -0.748 0.000 1.425 53 G CA -0.606 43.935 45.100 -0.931 0.000 0.788 53 G HN 0.764 nan 8.290 nan 0.000 0.490 54 Q N -1.140 118.508 119.800 -0.254 0.000 2.399 54 Q HA 0.695 5.035 4.340 -0.000 0.000 0.276 54 Q C -1.009 174.945 176.000 -0.077 0.000 1.098 54 Q CA -0.982 54.711 55.803 -0.184 0.000 0.827 54 Q CB 3.186 31.762 28.738 -0.270 0.000 1.386 54 Q HN 0.386 nan 8.270 nan 0.000 0.443 55 V N 1.814 121.639 119.914 -0.148 0.000 2.448 55 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 55 V C -1.358 174.571 176.094 -0.276 0.000 1.025 55 V CA -0.774 61.498 62.300 -0.046 0.000 0.859 55 V CB 0.745 32.630 31.823 0.103 0.000 0.988 55 V HN 0.620 nan 8.190 nan 0.000 0.431 56 Y N 2.519 122.861 120.300 0.070 0.000 2.393 56 Y HA 0.531 5.080 4.550 -0.000 0.000 0.341 56 Y C 0.426 176.351 175.900 0.041 0.000 0.988 56 Y CA -1.093 57.035 58.100 0.047 0.000 1.078 56 Y CB 1.510 39.975 38.460 0.009 0.000 1.203 56 Y HN 0.847 nan 8.280 nan 0.000 0.453 57 D N 0.189 120.696 120.400 0.178 0.000 2.447 57 D HA 0.183 4.823 4.640 -0.000 0.000 0.265 57 D C 1.441 177.780 176.300 0.064 0.000 1.250 57 D CA -0.326 53.736 54.000 0.103 0.000 1.046 57 D CB 0.337 41.188 40.800 0.086 0.000 1.095 57 D HN 0.639 nan 8.370 nan 0.000 0.555 58 G N -1.014 107.801 108.800 0.026 0.000 2.471 58 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.219 58 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.219 58 G C 1.012 175.875 174.900 -0.062 0.000 1.125 58 G CA 0.166 45.263 45.100 -0.005 0.000 0.775 58 G HN 0.459 nan 8.290 nan 0.000 0.548 59 N N 0.501 119.127 118.700 -0.123 0.000 2.398 59 N HA 0.111 4.850 4.740 -0.000 0.000 0.188 59 N C 1.676 176.907 175.510 -0.466 0.000 1.122 59 N CA 0.828 53.703 53.050 -0.291 0.000 0.866 59 N CB 0.358 38.678 38.487 -0.278 0.000 0.970 59 N HN 0.387 nan 8.380 nan 0.000 0.462 60 G N 0.427 109.077 108.800 -0.248 0.000 2.143 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 60 G C -0.318 174.602 174.900 0.033 0.000 0.981 60 G CA 0.049 45.072 45.100 -0.129 0.000 0.665 60 G HN 0.551 nan 8.290 nan 0.000 0.528 61 H N -0.720 118.473 119.070 0.206 0.000 2.482 61 H HA 0.617 5.173 4.556 -0.000 0.000 0.344 61 H C 0.960 176.373 175.328 0.141 0.000 1.151 61 H CA -0.932 55.219 56.048 0.172 0.000 1.300 61 H CB 1.057 30.874 29.762 0.092 0.000 1.494 61 H HN 0.183 nan 8.280 nan 0.000 0.542 62 L N 2.130 123.457 121.223 0.172 0.000 2.453 62 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 62 L C -0.304 176.577 176.870 0.018 0.000 1.182 62 L CA -0.416 54.378 54.840 -0.076 0.000 0.858 62 L CB 0.568 42.580 42.059 -0.079 0.000 1.120 62 L HN 0.378 nan 8.230 nan 0.000 0.474 63 V N 5.015 124.920 119.914 -0.016 0.000 2.320 63 V HA 0.200 4.320 4.120 -0.000 0.000 0.265 63 V C 1.025 177.186 176.094 0.111 0.000 1.048 63 V CA -0.223 62.117 62.300 0.066 0.000 0.865 63 V CB 0.793 32.660 31.823 0.074 0.000 1.043 63 V HN 0.707 nan 8.190 nan 0.000 0.474 64 R N 1.951 122.540 120.500 0.148 0.000 2.276 64 R HA 0.037 4.376 4.340 -0.000 0.000 0.196 64 R C 0.493 177.046 176.300 0.422 0.000 0.961 64 R CA 0.654 56.902 56.100 0.246 0.000 1.024 64 R CB 0.228 30.665 30.300 0.229 0.000 0.940 64 R HN 0.844 nan 8.270 nan 0.000 0.480 65 D N -0.523 120.089 120.400 0.354 0.000 2.501 65 D HA -0.013 4.627 4.640 -0.000 0.000 0.226 65 D C -0.010 176.550 176.300 0.433 0.000 1.198 65 D CA -0.360 53.947 54.000 0.511 0.000 0.830 65 D CB 0.154 41.123 40.800 0.282 0.000 1.014 65 D HN -0.063 nan 8.370 nan 0.000 0.496 66 S N -0.142 115.769 115.700 0.353 0.000 2.592 66 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 66 S C -0.389 174.437 174.600 0.376 0.000 1.326 66 S CA -0.856 57.520 58.200 0.293 0.000 1.024 66 S CB 0.810 64.130 63.200 0.200 0.000 0.921 66 S HN 0.230 nan 8.310 nan 0.000 0.527 67 F N 2.059 122.110 119.950 0.168 0.000 2.539 67 F HA 0.713 5.240 4.527 -0.000 0.000 0.318 67 F C -1.835 174.064 175.800 0.165 0.000 1.135 67 F CA -1.131 56.960 58.000 0.151 0.000 0.915 67 F CB 1.097 40.141 39.000 0.073 0.000 1.176 67 F HN 0.552 nan 8.300 nan 0.000 0.440 68 L N 4.907 125.698 121.223 -0.720 0.000 2.354 68 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 68 L C -0.955 175.440 176.870 -0.791 0.000 1.005 68 L CA -0.551 53.933 54.840 -0.594 0.000 0.819 68 L CB 2.246 43.924 42.059 -0.635 0.000 1.311 68 L HN 0.551 nan 8.230 nan 0.000 0.423 69 E N 1.261 121.220 120.200 -0.403 0.000 2.256 69 E HA 0.646 4.996 4.350 -0.000 0.000 0.268 69 E C -1.347 175.134 176.600 -0.199 0.000 0.877 69 E CA -0.771 55.436 56.400 -0.322 0.000 0.757 69 E CB 2.906 32.625 29.700 0.032 0.000 1.183 69 E HN 0.404 nan 8.360 nan 0.000 0.418 70 V N -0.172 119.553 119.914 -0.315 0.000 2.815 70 V HA 0.664 4.783 4.120 -0.000 0.000 0.314 70 V C -0.961 175.216 176.094 0.137 0.000 1.064 70 V CA -0.830 61.411 62.300 -0.099 0.000 0.952 70 V CB 2.183 33.888 31.823 -0.196 0.000 1.020 70 V HN 0.829 nan 8.190 nan 0.000 0.439 71 W N 5.450 126.784 121.300 0.056 0.000 2.884 71 W HA 0.637 5.297 4.660 0.000 0.000 0.336 71 W C -1.470 175.201 176.519 0.253 0.000 1.038 71 W CA -0.477 56.997 57.345 0.215 0.000 1.247 71 W CB 1.991 31.602 29.460 0.253 0.000 1.351 71 W HN 1.018 nan 8.180 nan 0.000 0.446 72 Q N 3.984 123.677 119.800 -0.179 0.000 2.416 72 Q HA 0.779 5.118 4.340 -0.000 0.000 0.281 72 Q C -1.196 174.390 176.000 -0.690 0.000 1.067 72 Q CA -0.909 54.714 55.803 -0.301 0.000 0.809 72 Q CB 2.215 30.860 28.738 -0.156 0.000 1.418 72 Q HN 0.365 nan 8.270 nan 0.000 0.411 73 A N 1.419 123.562 122.820 -1.129 0.000 2.296 73 A HA 0.404 4.724 4.320 -0.000 0.000 0.264 73 A C -0.269 176.986 177.584 -0.548 0.000 1.097 73 A CA 0.089 51.423 52.037 -1.172 0.000 0.811 73 A CB -0.006 18.308 19.000 -1.143 0.000 1.072 73 A HN 0.907 nan 8.150 nan 0.000 0.495 74 D N -0.490 119.602 120.400 -0.513 0.000 2.447 74 D HA 0.398 5.038 4.640 -0.000 0.000 0.265 74 D C 1.056 176.993 176.300 -0.606 0.000 1.250 74 D CA 0.159 53.657 54.000 -0.837 0.000 1.046 74 D CB 0.256 40.585 40.800 -0.785 0.000 1.095 74 D HN 0.465 nan 8.370 nan 0.000 0.555 75 A N -0.323 122.128 122.820 -0.614 0.000 2.070 75 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 75 A C 1.484 178.890 177.584 -0.296 0.000 1.159 75 A CA 1.044 52.837 52.037 -0.406 0.000 0.656 75 A CB -0.718 18.066 19.000 -0.359 0.000 0.800 75 A HN 0.535 nan 8.150 nan 0.000 0.453 76 N N -0.652 117.877 118.700 -0.285 0.000 2.336 76 N HA 0.152 4.892 4.740 -0.000 0.000 0.189 76 N C 0.968 176.362 175.510 -0.194 0.000 1.113 76 N CA 0.913 53.844 53.050 -0.198 0.000 0.858 76 N CB 0.303 38.698 38.487 -0.154 0.000 0.970 76 N HN 0.602 nan 8.380 nan 0.000 0.471 77 G N 1.150 109.792 108.800 -0.263 0.000 2.212 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.255 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.255 77 G C -0.307 174.433 174.900 -0.267 0.000 1.062 77 G CA -0.078 44.858 45.100 -0.273 0.000 0.815 77 G HN 0.393 nan 8.290 nan 0.000 0.497 78 E N -0.854 119.167 120.200 -0.298 0.000 2.210 78 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 78 E C -0.662 175.783 176.600 -0.258 0.000 0.883 78 E CA -1.001 55.282 56.400 -0.195 0.000 0.761 78 E CB 1.069 30.710 29.700 -0.098 0.000 1.156 78 E HN 0.242 nan 8.360 nan 0.000 0.412 79 Y N 2.376 122.629 120.300 -0.079 0.000 2.436 79 Y HA 0.083 4.633 4.550 -0.000 0.000 0.343 79 Y C 0.252 176.159 175.900 0.011 0.000 1.008 79 Y CA -0.355 57.664 58.100 -0.134 0.000 1.241 79 Y CB 0.826 39.221 38.460 -0.109 0.000 1.153 79 Y HN 0.229 nan 8.280 nan 0.000 0.521 80 Q N 4.154 124.036 119.800 0.138 0.000 2.490 80 Q HA 0.044 4.384 4.340 -0.000 0.000 0.226 80 Q C 0.349 176.530 176.000 0.301 0.000 1.132 80 Q CA -0.187 55.730 55.803 0.191 0.000 0.928 80 Q CB 0.648 29.495 28.738 0.181 0.000 1.299 80 Q HN 0.814 nan 8.270 nan 0.000 0.528 81 D N 0.594 121.222 120.400 0.380 0.000 2.234 81 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 81 D C 0.387 176.853 176.300 0.277 0.000 0.962 81 D CA 0.245 54.509 54.000 0.440 0.000 0.855 81 D CB 0.109 41.129 40.800 0.366 0.000 0.951 81 D HN 0.281 nan 8.370 nan 0.000 0.500 82 A N 0.615 123.552 122.820 0.195 0.000 2.655 82 A HA 0.136 4.456 4.320 -0.000 0.000 0.297 82 A C -0.661 177.012 177.584 0.149 0.000 1.461 82 A CA -0.432 51.691 52.037 0.144 0.000 1.146 82 A CB -1.474 17.583 19.000 0.095 0.000 1.108 82 A HN 0.305 nan 8.150 nan 0.000 0.550 83 Y N 3.374 123.724 120.300 0.083 0.000 2.544 83 Y HA 0.283 4.833 4.550 -0.000 0.000 0.330 83 Y C 0.296 176.234 175.900 0.064 0.000 1.136 83 Y CA 0.910 59.061 58.100 0.084 0.000 1.417 83 Y CB 0.312 38.819 38.460 0.079 0.000 1.229 83 Y HN 0.723 nan 8.280 nan 0.000 0.532 84 N N 5.558 123.989 118.700 -0.450 0.000 2.521 84 N HA 0.087 4.827 4.740 -0.000 0.000 0.269 84 N C -0.315 175.001 175.510 -0.324 0.000 1.079 84 N CA -0.504 52.413 53.050 -0.222 0.000 0.980 84 N CB 1.016 39.457 38.487 -0.077 0.000 1.667 84 N HN 0.795 nan 8.380 nan 0.000 0.498 85 L N 1.775 122.901 121.223 -0.160 0.000 2.353 85 L HA -0.037 4.303 4.340 -0.000 0.000 0.220 85 L C 1.622 178.458 176.870 -0.057 0.000 1.133 85 L CA 1.044 55.833 54.840 -0.085 0.000 0.798 85 L CB -0.007 42.071 42.059 0.031 0.000 0.922 85 L HN 0.623 nan 8.230 nan 0.000 0.445 86 E N -0.214 119.957 120.200 -0.049 0.000 2.216 86 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 86 E C 0.347 176.931 176.600 -0.028 0.000 0.988 86 E CA -0.096 56.290 56.400 -0.023 0.000 0.834 86 E CB 0.169 29.863 29.700 -0.009 0.000 0.772 86 E HN 0.454 nan 8.360 nan 0.000 0.479 87 N N 0.296 118.957 118.700 -0.063 0.000 2.395 87 N HA -0.039 4.701 4.740 -0.000 0.000 0.246 87 N C 0.423 175.927 175.510 -0.010 0.000 1.246 87 N CA 0.345 53.368 53.050 -0.045 0.000 0.879 87 N CB 0.901 39.332 38.487 -0.094 0.000 1.098 87 N HN 0.045 nan 8.380 nan 0.000 0.444 88 A N 1.172 124.016 122.820 0.041 0.000 2.016 88 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 88 A C 0.284 177.961 177.584 0.155 0.000 1.162 88 A CA 0.904 52.992 52.037 0.085 0.000 0.662 88 A CB -0.138 18.915 19.000 0.087 0.000 0.812 88 A HN 0.570 nan 8.150 nan 0.000 0.450 89 F N -0.072 119.854 119.950 -0.040 0.000 2.574 89 F HA 0.520 5.047 4.527 -0.000 0.000 0.313 89 F C -1.533 174.232 175.800 -0.058 0.000 1.130 89 F CA -1.349 56.618 58.000 -0.054 0.000 0.936 89 F CB 1.477 40.431 39.000 -0.077 0.000 1.219 89 F HN -0.061 nan 8.300 nan 0.000 0.445 90 N N 3.427 121.551 118.700 -0.961 0.000 2.354 90 N HA 0.201 4.941 4.740 -0.000 0.000 0.287 90 N C -0.081 174.812 175.510 -1.028 0.000 1.016 90 N CA -0.327 52.320 53.050 -0.672 0.000 0.871 90 N CB 2.217 40.465 38.487 -0.400 0.000 1.299 90 N HN 0.594 nan 8.380 nan 0.000 0.482 91 S N 0.889 116.301 115.700 -0.480 0.000 2.453 91 S HA 0.039 4.508 4.470 -0.000 0.000 0.231 91 S C 0.307 174.949 174.600 0.070 0.000 1.005 91 S CA 0.573 58.590 58.200 -0.305 0.000 0.949 91 S CB -0.047 62.938 63.200 -0.359 0.000 0.774 91 S HN 0.526 nan 8.310 nan 0.000 0.510 92 F N 0.779 120.870 119.950 0.233 0.000 2.450 92 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 92 F C 0.315 176.243 175.800 0.213 0.000 1.093 92 F CA -0.355 57.871 58.000 0.377 0.000 1.003 92 F CB 1.316 40.581 39.000 0.442 0.000 1.151 92 F HN 0.014 nan 8.300 nan 0.000 0.474 93 G N 4.353 112.701 108.800 -0.754 0.000 2.649 93 G HA2 0.662 4.621 3.960 -0.000 0.000 0.290 93 G HA3 0.662 4.621 3.960 -0.000 0.000 0.290 93 G C -1.932 172.456 174.900 -0.854 0.000 1.426 93 G CA -1.112 43.643 45.100 -0.576 0.000 0.794 93 G HN 0.681 nan 8.290 nan 0.000 0.483 94 R N -0.800 119.388 120.500 -0.520 0.000 2.698 94 R HA 0.793 5.133 4.340 -0.000 0.000 0.275 94 R C -1.353 174.452 176.300 -0.826 0.000 1.001 94 R CA -0.737 55.056 56.100 -0.511 0.000 0.896 94 R CB 2.512 32.794 30.300 -0.029 0.000 1.218 94 R HN 0.626 nan 8.270 nan 0.000 0.462 95 T N -0.152 113.916 114.554 -0.811 0.000 2.792 95 T HA 0.795 5.145 4.350 -0.000 0.000 0.303 95 T C -1.834 172.697 174.700 -0.282 0.000 1.310 95 T CA -0.363 61.252 62.100 -0.809 0.000 1.007 95 T CB 1.913 70.464 68.868 -0.529 0.000 1.335 95 T HN 0.731 nan 8.240 nan 0.000 0.504 96 A N 1.112 123.986 122.820 0.090 0.000 2.594 96 A HA 0.829 5.149 4.320 -0.000 0.000 0.291 96 A C -0.192 177.575 177.584 0.305 0.000 1.105 96 A CA -0.504 51.738 52.037 0.341 0.000 0.694 96 A CB 1.261 20.666 19.000 0.675 0.000 1.291 96 A HN 1.084 nan 8.150 nan 0.000 0.410 97 T N -0.386 114.345 114.554 0.295 0.000 2.882 97 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 97 T C 0.472 175.183 174.700 0.019 0.000 0.992 97 T CA 0.256 62.487 62.100 0.218 0.000 1.076 97 T CB 0.723 69.738 68.868 0.245 0.000 0.961 97 T HN 1.444 nan 8.240 nan 0.000 0.490 98 T N 0.882 115.426 114.554 -0.018 0.000 2.930 98 T HA 0.201 4.551 4.350 -0.000 0.000 0.306 98 T C 0.648 175.318 174.700 -0.049 0.000 1.045 98 T CA -0.660 61.350 62.100 -0.149 0.000 1.134 98 T CB -0.052 68.788 68.868 -0.045 0.000 0.961 98 T HN 0.424 nan 8.240 nan 0.000 0.545 99 F N 1.309 121.273 119.950 0.023 0.000 2.451 99 F HA 0.039 4.565 4.527 -0.000 0.000 0.299 99 F C 1.983 177.795 175.800 0.020 0.000 1.101 99 F CA 0.179 58.188 58.000 0.015 0.000 1.436 99 F CB -0.739 38.259 39.000 -0.005 0.000 1.074 99 F HN 0.717 nan 8.300 nan 0.000 0.553 100 D N 0.436 120.926 120.400 0.149 0.000 2.237 100 D HA 0.033 4.673 4.640 -0.000 0.000 0.267 100 D C 2.235 178.574 176.300 0.065 0.000 1.226 100 D CA 0.727 54.782 54.000 0.092 0.000 0.947 100 D CB -0.945 39.894 40.800 0.065 0.000 0.941 100 D HN 0.082 nan 8.370 nan 0.000 0.333 101 A N 0.162 123.005 122.820 0.039 0.000 1.948 101 A HA 0.115 4.435 4.320 -0.000 0.000 0.220 101 A C 2.020 179.612 177.584 0.013 0.000 1.177 101 A CA 2.915 54.965 52.037 0.021 0.000 0.636 101 A CB -1.356 17.646 19.000 0.004 0.000 0.815 101 A HN 1.077 nan 8.150 nan 0.000 0.449 102 G N -1.060 107.757 108.800 0.029 0.000 2.182 102 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 102 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 102 G C -0.136 174.763 174.900 -0.001 0.000 1.042 102 G CA 0.546 45.667 45.100 0.036 0.000 0.775 102 G HN 0.841 nan 8.290 nan 0.000 0.501 103 E N 0.192 120.383 120.200 -0.015 0.000 2.183 103 E HA 0.588 4.938 4.350 -0.000 0.000 0.271 103 E C 0.697 177.292 176.600 -0.009 0.000 0.919 103 E CA -1.415 54.926 56.400 -0.098 0.000 0.781 103 E CB 0.940 30.559 29.700 -0.134 0.000 1.140 103 E HN 0.427 nan 8.360 nan 0.000 0.402 104 W N 2.940 124.238 121.300 -0.003 0.000 2.516 104 W HA 0.633 5.292 4.660 -0.000 0.000 0.343 104 W C -0.918 175.579 176.519 -0.036 0.000 1.094 104 W CA -0.888 56.446 57.345 -0.018 0.000 1.250 104 W CB 0.904 30.347 29.460 -0.029 0.000 1.308 104 W HN 0.529 nan 8.180 nan 0.000 0.588 105 T N 0.160 114.887 114.554 0.288 0.000 2.903 105 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 105 T C -1.798 172.981 174.700 0.132 0.000 1.093 105 T CA -0.798 61.373 62.100 0.118 0.000 1.002 105 T CB 2.279 71.132 68.868 -0.024 0.000 1.127 105 T HN 0.492 nan 8.240 nan 0.000 0.488 106 L N 1.808 123.041 121.223 0.017 0.000 2.455 106 L HA 0.504 4.843 4.340 -0.000 0.000 0.264 106 L C -1.192 175.525 176.870 -0.255 0.000 0.968 106 L CA -0.495 54.307 54.840 -0.064 0.000 0.827 106 L CB 2.126 44.231 42.059 0.076 0.000 1.317 106 L HN 0.838 nan 8.230 nan 0.000 0.407 107 H N 3.071 122.173 119.070 0.054 0.000 2.581 107 H HA 0.555 5.111 4.556 -0.000 0.000 0.308 107 H C -0.450 174.924 175.328 0.076 0.000 1.040 107 H CA -0.107 55.990 56.048 0.082 0.000 1.231 107 H CB 1.740 31.552 29.762 0.084 0.000 1.396 107 H HN 0.637 nan 8.280 nan 0.000 0.467 108 T N 1.691 116.329 114.554 0.140 0.000 2.612 108 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 108 T C -1.031 173.667 174.700 -0.003 0.000 1.148 108 T CA -0.385 61.783 62.100 0.114 0.000 1.077 108 T CB 1.041 69.978 68.868 0.116 0.000 1.591 108 T HN 0.349 nan 8.240 nan 0.000 0.479 109 V N 0.105 119.988 119.914 -0.052 0.000 3.001 109 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 109 V C -0.368 175.600 176.094 -0.209 0.000 1.099 109 V CA -1.087 61.069 62.300 -0.239 0.000 0.989 109 V CB 1.635 33.186 31.823 -0.454 0.000 1.040 109 V HN 0.956 nan 8.190 nan 0.000 0.434 110 K N 3.934 124.169 120.400 -0.275 0.000 2.412 110 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 110 K C -2.284 174.093 176.600 -0.371 0.000 1.046 110 K CA -1.513 54.527 56.287 -0.412 0.000 0.999 110 K CB 0.728 32.911 32.500 -0.528 0.000 0.941 110 K HN 0.686 nan 8.250 nan 0.000 0.474 111 P HA 0.015 nan 4.420 nan 0.000 0.268 111 P C -0.124 176.989 177.300 -0.311 0.000 1.205 111 P CA -0.206 62.695 63.100 -0.333 0.000 0.771 111 P CB 0.897 32.411 31.700 -0.310 0.000 0.858 112 G N 1.612 110.220 108.800 -0.319 0.000 2.580 112 G HA2 0.377 4.337 3.960 -0.000 0.000 0.278 112 G HA3 0.377 4.337 3.960 -0.000 0.000 0.278 112 G C -0.456 174.322 174.900 -0.204 0.000 1.212 112 G CA -0.635 44.322 45.100 -0.237 0.000 0.939 112 G HN 0.361 nan 8.290 nan 0.000 0.513 113 V N 0.124 119.962 119.914 -0.127 0.000 2.614 113 V HA 0.378 4.497 4.120 -0.000 0.000 0.291 113 V C 0.708 176.770 176.094 -0.054 0.000 1.049 113 V CA -0.219 62.043 62.300 -0.063 0.000 1.038 113 V CB 0.744 32.552 31.823 -0.025 0.000 0.980 113 V HN 0.738 nan 8.190 nan 0.000 0.481 114 V N 2.431 122.347 119.914 0.004 0.000 2.914 114 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 114 V C -0.505 175.633 176.094 0.073 0.000 1.084 114 V CA -1.004 61.321 62.300 0.043 0.000 0.963 114 V CB 2.358 34.237 31.823 0.093 0.000 1.025 114 V HN 0.709 nan 8.190 nan 0.000 0.432 115 N N 3.044 121.779 118.700 0.060 0.000 2.487 115 N HA 0.421 5.161 4.740 -0.000 0.000 0.292 115 N C -0.313 175.223 175.510 0.044 0.000 1.108 115 N CA -0.378 52.699 53.050 0.045 0.000 0.956 115 N CB 1.321 39.825 38.487 0.029 0.000 1.176 115 N HN 1.050 nan 8.380 nan 0.000 0.484 116 N N -0.091 118.624 118.700 0.024 0.000 2.327 116 N HA 0.144 4.883 4.740 -0.000 0.000 0.257 116 N C 0.785 176.297 175.510 0.003 0.000 1.281 116 N CA -0.245 52.807 53.050 0.003 0.000 0.942 116 N CB -0.015 38.463 38.487 -0.016 0.000 1.199 116 N HN 0.426 nan 8.380 nan 0.000 0.532 117 A N -0.393 122.422 122.820 -0.008 0.000 1.978 117 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 117 A C 1.969 179.553 177.584 -0.001 0.000 1.170 117 A CA 2.091 54.125 52.037 -0.005 0.000 0.636 117 A CB -1.332 17.661 19.000 -0.011 0.000 0.810 117 A HN 0.904 nan 8.150 nan 0.000 0.448 118 A N -1.751 121.068 122.820 -0.002 0.000 2.238 118 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 118 A C 1.746 179.333 177.584 0.003 0.000 1.177 118 A CA 1.123 53.160 52.037 -0.000 0.000 0.804 118 A CB -1.064 17.935 19.000 -0.002 0.000 0.823 118 A HN 1.906 nan 8.150 nan 0.000 0.482 119 G N -1.421 107.383 108.800 0.006 0.000 2.143 119 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 119 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 119 G C 0.090 174.995 174.900 0.010 0.000 0.991 119 G CA 0.238 45.344 45.100 0.009 0.000 0.689 119 G HN 0.852 nan 8.290 nan 0.000 0.522 120 V N 2.070 121.990 119.914 0.009 0.000 2.407 120 V HA 0.500 4.620 4.120 -0.000 0.000 0.278 120 V C -1.452 174.653 176.094 0.019 0.000 1.037 120 V CA -1.759 60.548 62.300 0.010 0.000 0.900 120 V CB 1.631 33.457 31.823 0.005 0.000 0.983 120 V HN 0.179 nan 8.190 nan 0.000 0.459 121 P HA 0.266 nan 4.420 nan 0.000 0.275 121 P C -0.701 176.631 177.300 0.053 0.000 1.227 121 P CA -0.145 62.976 63.100 0.036 0.000 0.781 121 P CB 0.659 32.377 31.700 0.028 0.000 0.906 122 M N 1.664 121.314 119.600 0.084 0.000 2.472 122 M HA 0.533 5.012 4.480 -0.000 0.000 0.331 122 M C 0.578 176.997 176.300 0.197 0.000 1.170 122 M CA -0.919 54.458 55.300 0.128 0.000 1.009 122 M CB 1.946 34.618 32.600 0.121 0.000 1.672 122 M HN 0.314 nan 8.290 nan 0.000 0.453 123 A N 2.851 125.843 122.820 0.287 0.000 2.425 123 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 123 A C -2.426 175.356 177.584 0.331 0.000 1.077 123 A CA -1.161 51.066 52.037 0.316 0.000 0.781 123 A CB -0.767 18.479 19.000 0.411 0.000 1.020 123 A HN 0.447 nan 8.150 nan 0.000 0.494 124 P HA 0.083 nan 4.420 nan 0.000 0.261 124 P C -0.558 176.792 177.300 0.083 0.000 1.173 124 P CA 1.129 64.281 63.100 0.087 0.000 0.760 124 P CB 0.163 31.904 31.700 0.068 0.000 0.783 125 H N 1.738 120.702 119.070 -0.177 0.000 3.017 125 H HA 0.546 5.102 4.556 -0.000 0.000 0.346 125 H C -1.417 173.750 175.328 -0.269 0.000 1.286 125 H CA -1.024 54.736 56.048 -0.480 0.000 1.120 125 H CB 0.818 30.009 29.762 -0.951 0.000 1.860 125 H HN 0.162 nan 8.280 nan 0.000 0.542 126 I N 2.039 122.443 120.570 -0.277 0.000 2.436 126 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 126 I C -0.422 175.682 176.117 -0.022 0.000 1.010 126 I CA -0.827 60.373 61.300 -0.166 0.000 1.098 126 I CB 1.727 39.616 38.000 -0.185 0.000 1.266 126 I HN 0.395 nan 8.210 nan 0.000 0.434 127 N N 7.671 126.447 118.700 0.127 0.000 2.444 127 N HA 0.506 5.246 4.740 -0.000 0.000 0.271 127 N C -0.766 174.867 175.510 0.204 0.000 1.069 127 N CA -0.097 53.098 53.050 0.241 0.000 0.965 127 N CB 2.044 40.746 38.487 0.359 0.000 1.092 127 N HN 0.417 nan 8.380 nan 0.000 0.476 128 I N 0.906 121.606 120.570 0.216 0.000 2.509 128 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 128 I C -0.239 176.008 176.117 0.217 0.000 1.020 128 I CA -0.637 60.749 61.300 0.143 0.000 1.088 128 I CB 1.974 40.020 38.000 0.078 0.000 1.267 128 I HN 0.231 nan 8.210 nan 0.000 0.430 129 S N 6.016 121.791 115.700 0.124 0.000 2.519 129 S HA 0.581 5.051 4.470 -0.000 0.000 0.309 129 S C -0.799 173.697 174.600 -0.174 0.000 1.100 129 S CA -0.487 57.719 58.200 0.010 0.000 1.059 129 S CB 1.887 65.153 63.200 0.110 0.000 1.008 129 S HN 0.409 nan 8.310 nan 0.000 0.478 130 L N 4.036 125.053 121.223 -0.343 0.000 2.313 130 L HA 0.783 5.122 4.340 -0.000 0.000 0.283 130 L C -1.823 174.786 176.870 -0.434 0.000 1.013 130 L CA -0.217 54.469 54.840 -0.256 0.000 0.816 130 L CB 0.340 42.322 42.059 -0.129 0.000 1.236 130 L HN 0.546 nan 8.230 nan 0.000 0.419 131 F N 4.152 124.147 119.950 0.074 0.000 2.563 131 F HA 0.943 5.470 4.527 -0.001 0.000 0.316 131 F C 0.205 176.068 175.800 0.105 0.000 1.076 131 F CA -0.164 57.906 58.000 0.117 0.000 0.921 131 F CB 2.130 41.264 39.000 0.223 0.000 1.209 131 F HN 0.752 nan 8.300 nan 0.000 0.462 132 A N 1.522 124.480 122.820 0.231 0.000 2.522 132 A HA 0.556 4.876 4.320 -0.000 0.000 0.294 132 A C -1.212 176.409 177.584 0.062 0.000 1.001 132 A CA -1.327 50.791 52.037 0.135 0.000 0.642 132 A CB 1.027 20.098 19.000 0.119 0.000 1.326 132 A HN 0.871 nan 8.150 nan 0.000 0.435 133 R N 0.650 121.161 120.500 0.020 0.000 2.623 133 R HA 0.463 4.803 4.340 -0.000 0.000 0.271 133 R C 1.011 177.308 176.300 -0.006 0.000 1.043 133 R CA 0.655 56.742 56.100 -0.020 0.000 1.083 133 R CB 0.182 30.443 30.300 -0.065 0.000 0.974 133 R HN 2.566 nan 8.270 nan 0.000 0.436 134 G N 2.190 110.982 108.800 -0.013 0.000 2.241 134 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 134 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 134 G C 0.135 175.021 174.900 -0.024 0.000 0.998 134 G CA 0.104 45.196 45.100 -0.014 0.000 0.621 134 G HN 0.591 nan 8.290 nan 0.000 0.519 135 I N 2.209 122.767 120.570 -0.021 0.000 2.307 135 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 135 I C 1.006 177.109 176.117 -0.023 0.000 1.054 135 I CA -0.908 60.363 61.300 -0.047 0.000 1.218 135 I CB 1.119 39.078 38.000 -0.067 0.000 1.398 135 I HN -0.034 nan 8.210 nan 0.000 0.475 136 N N 5.392 124.067 118.700 -0.040 0.000 2.188 136 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 136 N C 0.303 175.808 175.510 -0.009 0.000 1.018 136 N CA 1.248 54.285 53.050 -0.021 0.000 0.858 136 N CB 0.679 39.147 38.487 -0.031 0.000 0.989 136 N HN 0.515 nan 8.380 nan 0.000 0.426 137 I N 1.583 122.115 120.570 -0.063 0.000 2.571 137 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 137 I C -0.428 175.534 176.117 -0.258 0.000 1.115 137 I CA -0.887 60.356 61.300 -0.096 0.000 1.045 137 I CB 1.403 39.318 38.000 -0.142 0.000 1.238 137 I HN 0.132 nan 8.210 nan 0.000 0.424 138 H N 6.797 125.665 119.070 -0.337 0.000 2.998 138 H HA 0.177 4.733 4.556 -0.000 0.000 0.353 138 H C -1.379 173.539 175.328 -0.683 0.000 1.099 138 H CA -0.117 55.514 56.048 -0.694 0.000 1.393 138 H CB 0.384 29.265 29.762 -1.469 0.000 1.343 138 H HN 0.463 nan 8.280 nan 0.000 0.609 139 L N 3.130 123.946 121.223 -0.677 0.000 2.307 139 L HA 0.264 4.604 4.340 -0.000 0.000 0.284 139 L C 0.389 177.007 176.870 -0.420 0.000 1.023 139 L CA -0.768 53.676 54.840 -0.659 0.000 0.810 139 L CB 1.173 42.633 42.059 -0.999 0.000 1.231 139 L HN 0.555 nan 8.230 nan 0.000 0.423 140 H N 1.247 120.302 119.070 -0.025 0.000 2.481 140 H HA 0.550 5.105 4.556 -0.001 0.000 0.339 140 H C -0.337 175.251 175.328 0.434 0.000 1.131 140 H CA -0.121 56.063 56.048 0.227 0.000 1.301 140 H CB 2.278 32.216 29.762 0.293 0.000 1.476 140 H HN 0.538 nan 8.280 nan 0.000 0.529 141 T N 1.486 116.398 114.554 0.597 0.000 2.739 141 T HA 0.455 4.805 4.350 -0.000 0.000 0.303 141 T C -1.002 173.988 174.700 0.484 0.000 1.389 141 T CA -0.767 61.624 62.100 0.485 0.000 1.001 141 T CB 1.791 70.858 68.868 0.332 0.000 1.436 141 T HN 0.603 nan 8.240 nan 0.000 0.500 142 R N 0.950 121.706 120.500 0.426 0.000 2.750 142 R HA 0.688 5.027 4.340 -0.000 0.000 0.281 142 R C -1.225 174.992 176.300 -0.137 0.000 0.972 142 R CA -0.849 55.362 56.100 0.185 0.000 0.912 142 R CB 2.100 32.532 30.300 0.220 0.000 1.187 142 R HN 0.533 nan 8.270 nan 0.000 0.464 143 L N 2.836 123.766 121.223 -0.488 0.000 2.305 143 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 143 L C -1.499 174.907 176.870 -0.773 0.000 1.013 143 L CA -0.519 53.753 54.840 -0.946 0.000 0.819 143 L CB 0.636 41.972 42.059 -1.205 0.000 1.227 143 L HN 0.572 nan 8.230 nan 0.000 0.417 144 Y N 3.553 123.518 120.300 -0.559 0.000 2.602 144 Y HA 0.558 5.108 4.550 -0.000 0.000 0.330 144 Y C -0.693 174.837 175.900 -0.617 0.000 1.114 144 Y CA -0.339 57.513 58.100 -0.413 0.000 1.182 144 Y CB 1.741 40.137 38.460 -0.106 0.000 1.305 144 Y HN 0.380 nan 8.280 nan 0.000 0.502 145 F N 0.850 120.827 119.950 0.044 0.000 2.467 145 F HA 0.210 4.737 4.527 -0.000 0.000 0.336 145 F C 0.881 176.741 175.800 0.099 0.000 1.123 145 F CA -1.194 56.764 58.000 -0.070 0.000 0.964 145 F CB 1.129 39.934 39.000 -0.325 0.000 1.136 145 F HN 0.559 nan 8.300 nan 0.000 0.447 146 D N 0.311 120.906 120.400 0.324 0.000 2.265 146 D HA -0.223 4.417 4.640 -0.000 0.000 0.208 146 D C 0.924 177.358 176.300 0.224 0.000 0.977 146 D CA 1.264 55.408 54.000 0.240 0.000 0.871 146 D CB -0.496 40.427 40.800 0.204 0.000 0.925 146 D HN 0.566 nan 8.370 nan 0.000 0.485 147 D N -0.192 120.382 120.400 0.291 0.000 2.319 147 D HA -0.055 4.585 4.640 -0.000 0.000 0.230 147 D C 0.292 176.680 176.300 0.147 0.000 1.094 147 D CA 0.054 54.173 54.000 0.199 0.000 0.856 147 D CB -0.215 40.708 40.800 0.205 0.000 0.915 147 D HN 0.143 nan 8.370 nan 0.000 0.517 148 E N 0.067 120.365 120.200 0.164 0.000 3.167 148 E HA 0.326 4.676 4.350 -0.000 0.000 0.210 148 E C 1.098 177.760 176.600 0.103 0.000 1.004 148 E CA -0.296 56.180 56.400 0.127 0.000 1.256 148 E CB 0.922 30.724 29.700 0.170 0.000 1.193 148 E HN 0.255 nan 8.360 nan 0.000 0.448 149 A N 0.822 123.692 122.820 0.083 0.000 1.884 149 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 149 A C 2.101 179.708 177.584 0.037 0.000 1.197 149 A CA 1.713 53.783 52.037 0.055 0.000 0.637 149 A CB -0.281 18.747 19.000 0.046 0.000 0.827 149 A HN 0.285 nan 8.150 nan 0.000 0.450 150 Q N -0.865 118.957 119.800 0.036 0.000 2.045 150 Q HA -0.169 4.170 4.340 -0.000 0.000 0.206 150 Q C 2.477 178.494 176.000 0.028 0.000 0.991 150 Q CA 1.786 57.605 55.803 0.026 0.000 0.851 150 Q CB -0.439 28.312 28.738 0.022 0.000 0.911 150 Q HN 0.709 nan 8.270 nan 0.000 0.418 151 A N 1.250 124.096 122.820 0.044 0.000 1.902 151 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 151 A C 1.771 179.386 177.584 0.051 0.000 1.181 151 A CA 1.627 53.697 52.037 0.056 0.000 0.623 151 A CB -0.567 18.484 19.000 0.085 0.000 0.818 151 A HN 0.302 nan 8.150 nan 0.000 0.443 152 N N 0.775 119.502 118.700 0.046 0.000 2.069 152 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 152 N C 1.842 177.315 175.510 -0.062 0.000 1.031 152 N CA 1.713 54.745 53.050 -0.030 0.000 0.852 152 N CB -0.722 37.742 38.487 -0.038 0.000 1.018 152 N HN 0.468 nan 8.380 nan 0.000 0.423 153 A N 0.975 123.780 122.820 -0.025 0.000 1.986 153 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 153 A C 1.784 179.354 177.584 -0.024 0.000 1.171 153 A CA 1.524 53.546 52.037 -0.024 0.000 0.640 153 A CB -0.227 18.768 19.000 -0.008 0.000 0.811 153 A HN 0.296 nan 8.150 nan 0.000 0.451 154 K N -1.547 118.846 120.400 -0.012 0.000 2.373 154 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 154 K C 0.005 176.602 176.600 -0.005 0.000 1.025 154 K CA -0.283 56.000 56.287 -0.006 0.000 1.115 154 K CB -0.009 32.494 32.500 0.006 0.000 0.858 154 K HN 0.423 nan 8.250 nan 0.000 0.525 155 C N 3.218 122.508 119.300 -0.016 0.000 2.648 155 C HA 0.107 4.567 4.460 -0.000 0.000 0.415 155 C C -1.077 173.900 174.990 -0.022 0.000 1.366 155 C CA -1.667 57.350 59.018 -0.002 0.000 1.756 155 C CB 0.449 28.188 27.740 -0.001 0.000 2.549 155 C HN 0.292 nan 8.230 nan 0.000 0.597 156 P HA -0.079 nan 4.420 nan 0.000 0.220 156 P C 1.485 178.763 177.300 -0.036 0.000 1.148 156 P CA 1.163 64.250 63.100 -0.021 0.000 0.803 156 P CB 0.003 31.692 31.700 -0.018 0.000 0.782 157 V N -0.541 119.344 119.914 -0.048 0.000 2.346 157 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 157 V C 2.413 178.489 176.094 -0.030 0.000 1.037 157 V CA 1.223 63.475 62.300 -0.080 0.000 1.029 157 V CB -1.137 30.590 31.823 -0.160 0.000 0.663 157 V HN 0.004 nan 8.190 nan 0.000 0.454 158 L N 0.721 121.900 121.223 -0.074 0.000 2.083 158 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 158 L C 2.133 178.975 176.870 -0.045 0.000 1.083 158 L CA 1.738 56.509 54.840 -0.116 0.000 0.752 158 L CB -1.236 40.623 42.059 -0.332 0.000 0.899 158 L HN 0.372 nan 8.230 nan 0.000 0.433 159 N N -0.661 118.013 118.700 -0.042 0.000 2.573 159 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 159 N C 1.704 177.214 175.510 0.001 0.000 1.107 159 N CA 0.652 53.689 53.050 -0.021 0.000 0.918 159 N CB 0.073 38.547 38.487 -0.023 0.000 0.966 159 N HN 0.394 nan 8.380 nan 0.000 0.448 160 L N 0.638 121.872 121.223 0.018 0.000 2.418 160 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 160 L C 0.541 177.451 176.870 0.066 0.000 1.125 160 L CA 0.191 55.055 54.840 0.041 0.000 0.835 160 L CB 0.097 42.183 42.059 0.044 0.000 0.953 160 L HN 0.002 nan 8.230 nan 0.000 0.454 161 I N 0.186 120.799 120.570 0.071 0.000 2.436 161 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 161 I C 1.375 177.508 176.117 0.026 0.000 1.083 161 I CA -0.013 61.325 61.300 0.063 0.000 1.372 161 I CB 0.887 38.923 38.000 0.060 0.000 1.408 161 I HN 0.152 nan 8.210 nan 0.000 0.516 162 E N 4.229 124.444 120.200 0.024 0.000 2.033 162 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 162 E C 0.288 176.890 176.600 0.003 0.000 1.011 162 E CA 1.216 57.624 56.400 0.013 0.000 0.815 162 E CB 0.094 29.801 29.700 0.012 0.000 0.755 162 E HN 0.568 nan 8.360 nan 0.000 0.451 163 Q N 0.303 120.102 119.800 -0.002 0.000 2.349 163 Q HA 0.115 4.455 4.340 -0.000 0.000 0.254 163 Q C -1.913 174.078 176.000 -0.015 0.000 0.980 163 Q CA -1.803 53.994 55.803 -0.009 0.000 0.924 163 Q CB 1.084 29.815 28.738 -0.013 0.000 1.209 163 Q HN 0.019 nan 8.270 nan 0.000 0.445 164 P HA -0.225 nan 4.420 nan 0.000 0.217 164 P C 0.703 177.989 177.300 -0.023 0.000 1.151 164 P CA 1.464 64.552 63.100 -0.019 0.000 0.849 164 P CB 0.500 32.191 31.700 -0.016 0.000 0.787 165 Q N -0.680 119.107 119.800 -0.022 0.000 2.170 165 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 165 Q C 2.042 178.022 176.000 -0.033 0.000 0.976 165 Q CA 1.349 57.137 55.803 -0.025 0.000 0.858 165 Q CB -0.809 27.915 28.738 -0.024 0.000 0.907 165 Q HN 0.350 nan 8.270 nan 0.000 0.433 166 R N 0.307 120.785 120.500 -0.036 0.000 2.189 166 R HA 0.080 4.420 4.340 -0.000 0.000 0.218 166 R C 2.101 178.369 176.300 -0.052 0.000 1.074 166 R CA 0.681 56.749 56.100 -0.052 0.000 0.991 166 R CB -0.128 30.136 30.300 -0.059 0.000 0.883 166 R HN 0.234 nan 8.270 nan 0.000 0.457 167 R N 1.198 121.675 120.500 -0.039 0.000 2.115 167 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 167 R C 1.823 178.104 176.300 -0.031 0.000 1.111 167 R CA 1.219 57.294 56.100 -0.042 0.000 0.976 167 R CB -0.118 30.147 30.300 -0.057 0.000 0.870 167 R HN 0.367 nan 8.270 nan 0.000 0.445 168 E N 0.035 120.222 120.200 -0.022 0.000 2.267 168 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 168 E C 1.894 178.506 176.600 0.020 0.000 0.998 168 E CA 1.636 58.036 56.400 -0.000 0.000 0.830 168 E CB -0.119 29.578 29.700 -0.005 0.000 0.751 168 E HN 0.451 nan 8.360 nan 0.000 0.491 169 T N -0.841 113.709 114.554 -0.006 0.000 2.962 169 T HA -0.069 4.280 4.350 -0.000 0.000 0.270 169 T C 1.691 176.452 174.700 0.102 0.000 1.088 169 T CA 0.631 62.720 62.100 -0.017 0.000 1.127 169 T CB -0.124 68.680 68.868 -0.106 0.000 0.883 169 T HN 0.109 nan 8.240 nan 0.000 0.493 170 L N 0.189 121.503 121.223 0.152 0.000 2.592 170 L HA 0.436 4.776 4.340 -0.000 0.000 0.227 170 L C 0.450 177.517 176.870 0.329 0.000 1.127 170 L CA -0.051 54.986 54.840 0.328 0.000 0.884 170 L CB -0.118 42.094 42.059 0.256 0.000 1.065 170 L HN 0.295 nan 8.230 nan 0.000 0.457 171 I N 0.892 121.605 120.570 0.239 0.000 2.304 171 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 171 I C 0.644 176.905 176.117 0.239 0.000 1.018 171 I CA -0.377 61.032 61.300 0.182 0.000 1.260 171 I CB 1.216 39.285 38.000 0.115 0.000 1.390 171 I HN -0.051 nan 8.210 nan 0.000 0.475 172 A N 5.295 128.217 122.820 0.171 0.000 2.388 172 A HA 0.603 4.923 4.320 -0.000 0.000 0.257 172 A C 0.372 178.154 177.584 0.330 0.000 1.095 172 A CA -0.489 51.707 52.037 0.266 0.000 0.791 172 A CB 0.281 19.322 19.000 0.069 0.000 1.029 172 A HN 0.749 nan 8.150 nan 0.000 0.489 173 K N 2.578 123.161 120.400 0.305 0.000 2.248 173 K HA 0.425 4.744 4.320 -0.000 0.000 0.281 173 K C 0.186 176.908 176.600 0.204 0.000 1.054 173 K CA -0.577 55.849 56.287 0.231 0.000 0.903 173 K CB 0.427 33.004 32.500 0.128 0.000 1.077 173 K HN 0.877 nan 8.250 nan 0.000 0.474 174 R N 1.445 122.024 120.500 0.132 0.000 2.489 174 R HA 0.390 4.730 4.340 -0.000 0.000 0.287 174 R C 0.089 176.293 176.300 -0.161 0.000 1.053 174 R CA 0.586 56.536 56.100 -0.251 0.000 1.036 174 R CB -0.233 29.924 30.300 -0.240 0.000 0.966 174 R HN 1.015 nan 8.270 nan 0.000 0.432 175 C N 0.778 119.943 119.300 -0.225 0.000 3.316 175 C HA 0.675 5.135 4.460 -0.000 0.000 0.360 175 C C -1.020 173.892 174.990 -0.130 0.000 1.560 175 C CA -0.974 57.971 59.018 -0.121 0.000 1.229 175 C CB 1.543 29.244 27.740 -0.066 0.000 1.823 175 C HN 0.886 nan 8.230 nan 0.000 0.440 176 E N -0.326 119.828 120.200 -0.077 0.000 2.293 176 E HA 0.754 5.104 4.350 -0.000 0.000 0.270 176 E C -1.758 174.819 176.600 -0.038 0.000 0.879 176 E CA -0.508 55.856 56.400 -0.060 0.000 0.756 176 E CB 2.283 31.954 29.700 -0.049 0.000 1.208 176 E HN 0.681 nan 8.360 nan 0.000 0.428 177 V N 4.453 124.352 119.914 -0.025 0.000 2.482 177 V HA 0.202 4.321 4.120 -0.000 0.000 0.295 177 V C -0.761 175.335 176.094 0.003 0.000 1.026 177 V CA -0.719 61.575 62.300 -0.010 0.000 0.856 177 V CB 1.732 33.550 31.823 -0.008 0.000 1.001 177 V HN 0.953 nan 8.190 nan 0.000 0.424 178 D N 4.215 124.618 120.400 0.004 0.000 2.686 178 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 178 D C 1.276 177.580 176.300 0.005 0.000 1.160 178 D CA 1.314 55.319 54.000 0.008 0.000 0.645 178 D CB -0.629 40.182 40.800 0.017 0.000 1.039 178 D HN 1.446 nan 8.370 nan 0.000 0.423 179 G N 0.478 109.276 108.800 -0.003 0.000 2.225 179 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 179 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 179 G C 0.215 175.112 174.900 -0.005 0.000 1.024 179 G CA 1.034 46.130 45.100 -0.007 0.000 0.784 179 G HN 0.608 nan 8.290 nan 0.000 0.507 180 K N 0.310 120.709 120.400 -0.002 0.000 2.259 180 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 180 K C 0.117 176.707 176.600 -0.017 0.000 0.936 180 K CA -0.513 55.778 56.287 0.007 0.000 0.810 180 K CB 1.007 33.528 32.500 0.035 0.000 1.143 180 K HN 0.008 nan 8.250 nan 0.000 0.427 181 T N 2.131 116.672 114.554 -0.021 0.000 2.853 181 T HA 0.326 4.676 4.350 -0.000 0.000 0.298 181 T C -0.390 174.271 174.700 -0.064 0.000 0.978 181 T CA -0.098 61.955 62.100 -0.079 0.000 1.152 181 T CB 0.777 69.602 68.868 -0.072 0.000 0.914 181 T HN 0.622 nan 8.240 nan 0.000 0.539 182 A N 3.346 126.072 122.820 -0.157 0.000 2.515 182 A HA 0.809 5.129 4.320 -0.000 0.000 0.296 182 A C -1.852 175.598 177.584 -0.223 0.000 1.094 182 A CA -0.872 51.120 52.037 -0.075 0.000 0.718 182 A CB 1.363 20.342 19.000 -0.036 0.000 1.307 182 A HN 0.739 nan 8.150 nan 0.000 0.408 183 Y N -0.137 120.217 120.300 0.092 0.000 2.406 183 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 183 Y C 0.212 176.157 175.900 0.075 0.000 0.975 183 Y CA -0.488 57.689 58.100 0.129 0.000 1.056 183 Y CB 2.025 40.626 38.460 0.235 0.000 1.210 183 Y HN 0.801 nan 8.280 nan 0.000 0.448 184 R N 3.411 124.036 120.500 0.209 0.000 2.294 184 R HA 0.575 4.915 4.340 -0.000 0.000 0.319 184 R C -2.046 174.393 176.300 0.232 0.000 0.984 184 R CA -0.457 55.706 56.100 0.104 0.000 0.861 184 R CB 0.621 30.936 30.300 0.025 0.000 1.104 184 R HN 0.652 nan 8.270 nan 0.000 0.451 185 F N 4.894 124.863 119.950 0.032 0.000 2.646 185 F HA 0.364 4.891 4.527 -0.001 0.000 0.364 185 F C -1.245 174.659 175.800 0.174 0.000 1.137 185 F CA -0.964 57.114 58.000 0.131 0.000 1.085 185 F CB 0.961 40.087 39.000 0.211 0.000 1.331 185 F HN 0.556 nan 8.300 nan 0.000 0.472 186 D N 5.960 126.213 120.400 -0.246 0.000 2.225 186 D HA 0.414 5.054 4.640 -0.000 0.000 0.249 186 D C -0.103 175.981 176.300 -0.360 0.000 1.052 186 D CA 0.179 54.090 54.000 -0.149 0.000 0.909 186 D CB 2.270 43.101 40.800 0.051 0.000 1.186 186 D HN 0.412 nan 8.370 nan 0.000 0.431 187 I N 1.911 122.423 120.570 -0.097 0.000 2.389 187 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 187 I C 0.264 176.449 176.117 0.114 0.000 0.999 187 I CA -0.708 60.548 61.300 -0.074 0.000 1.129 187 I CB 1.208 39.258 38.000 0.083 0.000 1.288 187 I HN -0.051 nan 8.210 nan 0.000 0.444 188 R N 6.770 127.301 120.500 0.052 0.000 2.215 188 R HA 0.423 4.762 4.340 -0.000 0.000 0.337 188 R C 0.703 177.103 176.300 0.167 0.000 1.010 188 R CA -0.466 55.699 56.100 0.109 0.000 0.871 188 R CB 1.419 31.719 30.300 0.000 0.000 1.134 188 R HN 0.697 nan 8.270 nan 0.000 0.477 189 I N 0.791 121.499 120.570 0.230 0.000 2.286 189 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 189 I C 1.107 177.360 176.117 0.227 0.000 1.115 189 I CA 1.505 62.977 61.300 0.287 0.000 1.392 189 I CB 0.046 38.117 38.000 0.119 0.000 1.065 189 I HN 0.525 nan 8.210 nan 0.000 0.418 190 Q N -0.385 119.488 119.800 0.121 0.000 2.418 190 Q HA 0.474 4.814 4.340 -0.000 0.000 0.282 190 Q C -0.384 175.632 176.000 0.026 0.000 1.044 190 Q CA 0.088 55.932 55.803 0.069 0.000 0.813 190 Q CB 2.298 31.064 28.738 0.045 0.000 1.428 190 Q HN 0.292 nan 8.270 nan 0.000 0.402 191 G N 2.079 110.884 108.800 0.007 0.000 2.466 191 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.218 191 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.218 191 G C -0.828 174.054 174.900 -0.031 0.000 1.237 191 G CA -0.151 44.939 45.100 -0.017 0.000 0.954 191 G HN 0.703 nan 8.290 nan 0.000 0.580 192 E N 1.645 121.818 120.200 -0.046 0.000 2.493 192 E HA 0.369 4.719 4.350 -0.000 0.000 0.255 192 E C 1.359 177.917 176.600 -0.070 0.000 0.999 192 E CA 1.223 57.589 56.400 -0.057 0.000 0.934 192 E CB -0.368 29.293 29.700 -0.065 0.000 0.940 192 E HN 2.332 nan 8.360 nan 0.000 0.473 193 G N 4.146 112.906 108.800 -0.068 0.000 2.198 193 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.260 193 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.260 193 G C 0.116 174.961 174.900 -0.092 0.000 1.025 193 G CA 0.600 45.652 45.100 -0.081 0.000 0.769 193 G HN 0.695 nan 8.290 nan 0.000 0.507 194 E N 0.927 121.082 120.200 -0.076 0.000 2.558 194 E HA 0.262 4.612 4.350 -0.000 0.000 0.255 194 E C 0.738 177.227 176.600 -0.186 0.000 0.968 194 E CA 0.355 56.711 56.400 -0.074 0.000 0.939 194 E CB 0.224 29.907 29.700 -0.028 0.000 0.921 194 E HN 0.240 nan 8.360 nan 0.000 0.477 195 T N 3.492 117.865 114.554 -0.303 0.000 2.930 195 T HA 0.056 4.406 4.350 -0.000 0.000 0.306 195 T C -0.072 174.087 174.700 -0.903 0.000 1.045 195 T CA -0.621 61.139 62.100 -0.567 0.000 1.134 195 T CB 0.885 69.342 68.868 -0.685 0.000 0.961 195 T HN 0.286 nan 8.240 nan 0.000 0.545 196 V N 4.483 124.006 119.914 -0.651 0.000 2.585 196 V HA 0.218 4.338 4.120 -0.000 0.000 0.296 196 V C -0.300 175.239 176.094 -0.925 0.000 1.035 196 V CA 0.308 62.237 62.300 -0.618 0.000 1.084 196 V CB -0.506 31.040 31.823 -0.461 0.000 0.953 196 V HN 0.636 nan 8.190 nan 0.000 0.483 197 F N 4.663 124.391 119.950 -0.370 0.000 2.532 197 F HA 0.703 5.229 4.527 -0.000 0.000 0.321 197 F C -0.294 175.326 175.800 -0.300 0.000 1.089 197 F CA -0.855 56.956 58.000 -0.316 0.000 0.926 197 F CB 1.334 40.244 39.000 -0.149 0.000 1.168 197 F HN 0.233 nan 8.300 nan 0.000 0.459 198 F N 0.593 120.728 119.950 0.308 0.000 2.483 198 F HA 0.486 5.013 4.527 -0.001 0.000 0.329 198 F C -0.149 175.723 175.800 0.120 0.000 1.064 198 F CA -1.072 57.069 58.000 0.235 0.000 0.986 198 F CB 1.230 40.438 39.000 0.347 0.000 1.218 198 F HN 0.315 nan 8.300 nan 0.000 0.484 199 D N 1.063 121.642 120.400 0.298 0.000 2.498 199 D HA 0.618 5.258 4.640 -0.000 0.000 0.247 199 D C -1.159 175.187 176.300 0.077 0.000 1.070 199 D CA -0.203 53.819 54.000 0.036 0.000 0.842 199 D CB 1.204 42.025 40.800 0.035 0.000 1.361 199 D HN 0.271 nan 8.370 nan 0.000 0.484 200 F N 0.000 119.954 119.950 0.007 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 200 F CB 0.000 38.925 39.000 -0.126 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574