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 3fxq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKLQTLQAL ICIEEVGSLR AAAQLLHLSQ PALSAAIQQL EDELKAPLLV DATA SEQUENCE RTKRGVSLTS FGQAFMKHAR LIVTESRRAQ EEIGQLRGRW EGHITFAASP DATA SEQUENCE AIALAALPLA LASFAREFPD VTVNVRDGMY PAVSPQLRDG TLDFALTAAH DATA SEQUENCE KHDIDTDLEA QPLYVSDVVI VGQRQHPMAN ATRLAELQEC RWAFSSAPRG DATA SEQUENCE PGAIIRNAFA RYGLPEPKLG LVCESFLALP GVVAHSDLLT TMPRTLYERN DATA SEQUENCE AFKDQLCSIP LQDALPNPTI YVLRRHDLPV TPAAAGLIRW IQHHAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 3.434 124.685 121.223 0.047 0.000 2.483 2 L HA 0.247 4.588 4.340 0.001 0.000 0.276 2 L C -0.013 176.890 176.870 0.056 0.000 1.213 2 L CA 0.332 55.217 54.840 0.075 0.000 0.843 2 L CB 0.275 42.412 42.059 0.130 0.000 1.107 2 L HN 0.603 nan 8.230 nan 0.000 0.487 3 K N 2.004 122.439 120.400 0.059 0.000 2.358 3 K HA 0.195 4.515 4.320 0.001 0.000 0.260 3 K C 0.574 177.206 176.600 0.053 0.000 0.956 3 K CA -0.738 55.576 56.287 0.044 0.000 0.834 3 K CB 1.587 34.106 32.500 0.031 0.000 1.102 3 K HN 0.426 nan 8.250 nan 0.000 0.431 4 L N 4.400 125.647 121.223 0.041 0.000 2.042 4 L HA -0.214 4.127 4.340 0.001 0.000 0.210 4 L C 2.329 179.221 176.870 0.038 0.000 1.076 4 L CA 1.994 56.857 54.840 0.038 0.000 0.749 4 L CB -0.407 41.667 42.059 0.025 0.000 0.893 4 L HN 0.892 nan 8.230 nan 0.000 0.432 5 Q N -1.373 118.447 119.800 0.032 0.000 2.135 5 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 5 Q C 1.828 177.850 176.000 0.037 0.000 0.981 5 Q CA 2.348 58.168 55.803 0.029 0.000 0.856 5 Q CB -0.103 28.649 28.738 0.022 0.000 0.902 5 Q HN 0.617 nan 8.270 nan 0.000 0.425 6 T N 1.428 116.009 114.554 0.046 0.000 2.821 6 T HA -0.069 4.282 4.350 0.001 0.000 0.267 6 T C 1.827 176.578 174.700 0.084 0.000 1.046 6 T CA 0.948 63.081 62.100 0.055 0.000 1.139 6 T CB -0.115 68.783 68.868 0.049 0.000 0.871 6 T HN 0.250 nan 8.240 nan 0.000 0.454 7 L N 0.805 122.090 121.223 0.103 0.000 2.012 7 L HA -0.179 4.161 4.340 0.001 0.000 0.210 7 L C 2.896 179.812 176.870 0.078 0.000 1.073 7 L CA 1.548 56.464 54.840 0.126 0.000 0.748 7 L CB -0.717 41.399 42.059 0.095 0.000 0.891 7 L HN 0.327 nan 8.230 nan 0.000 0.431 8 Q N -0.205 119.624 119.800 0.049 0.000 2.124 8 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 8 Q C 2.433 178.453 176.000 0.033 0.000 0.977 8 Q CA 1.621 57.442 55.803 0.030 0.000 0.850 8 Q CB -0.279 28.470 28.738 0.019 0.000 0.901 8 Q HN 0.564 nan 8.270 nan 0.000 0.429 9 A N 0.737 123.581 122.820 0.040 0.000 1.902 9 A HA -0.173 4.148 4.320 0.001 0.000 0.217 9 A C 2.028 179.638 177.584 0.044 0.000 1.181 9 A CA 1.108 53.166 52.037 0.036 0.000 0.623 9 A CB -0.550 18.469 19.000 0.033 0.000 0.818 9 A HN 0.336 nan 8.150 nan 0.000 0.443 10 L N -0.084 121.178 121.223 0.066 0.000 2.056 10 L HA -0.081 4.260 4.340 0.001 0.000 0.207 10 L C 2.216 179.128 176.870 0.069 0.000 1.078 10 L CA 1.618 56.507 54.840 0.082 0.000 0.749 10 L CB -0.446 41.698 42.059 0.142 0.000 0.901 10 L HN 0.432 nan 8.230 nan 0.000 0.433 11 I N -1.567 119.038 120.570 0.059 0.000 2.163 11 I HA -0.391 3.780 4.170 0.001 0.000 0.243 11 I C 2.769 178.900 176.117 0.023 0.000 1.085 11 I CA 1.504 62.825 61.300 0.035 0.000 1.347 11 I CB -0.572 37.439 38.000 0.018 0.000 1.044 11 I HN 0.477 nan 8.210 nan 0.000 0.408 12 C N 1.178 120.491 119.300 0.021 0.000 2.429 12 C HA -0.166 4.295 4.460 0.001 0.000 0.277 12 C C 2.767 177.768 174.990 0.018 0.000 1.262 12 C CA 0.828 59.856 59.018 0.015 0.000 1.733 12 C CB -0.906 26.842 27.740 0.014 0.000 2.010 12 C HN 0.409 nan 8.230 nan 0.000 0.483 13 I N 0.853 121.437 120.570 0.025 0.000 2.163 13 I HA -0.202 3.968 4.170 0.001 0.000 0.243 13 I C 2.588 178.718 176.117 0.023 0.000 1.085 13 I CA 2.268 63.583 61.300 0.024 0.000 1.347 13 I CB -0.665 37.352 38.000 0.029 0.000 1.044 13 I HN 0.442 nan 8.210 nan 0.000 0.408 14 E N 1.385 121.602 120.200 0.028 0.000 2.085 14 E HA -0.249 4.101 4.350 0.001 0.000 0.194 14 E C 1.983 178.592 176.600 0.015 0.000 0.994 14 E CA 1.535 57.950 56.400 0.025 0.000 0.801 14 E CB -0.139 29.580 29.700 0.032 0.000 0.743 14 E HN 0.352 nan 8.360 nan 0.000 0.453 15 E N -0.159 120.048 120.200 0.011 0.000 2.085 15 E HA -0.141 4.210 4.350 0.001 0.000 0.194 15 E C 2.162 178.765 176.600 0.005 0.000 0.994 15 E CA 1.951 58.354 56.400 0.005 0.000 0.801 15 E CB -0.113 29.588 29.700 0.003 0.000 0.743 15 E HN 0.491 nan 8.360 nan 0.000 0.453 16 V N -4.099 115.819 119.914 0.007 0.000 3.621 16 V HA 0.448 4.568 4.120 0.001 0.000 0.263 16 V C 1.449 177.547 176.094 0.007 0.000 1.272 16 V CA 0.785 63.089 62.300 0.006 0.000 1.080 16 V CB 0.356 32.183 31.823 0.007 0.000 0.816 16 V HN 0.248 nan 8.190 nan 0.000 0.451 17 G N -0.250 108.555 108.800 0.009 0.000 2.162 17 G HA2 -0.002 3.959 3.960 0.001 0.000 0.260 17 G HA3 -0.002 3.959 3.960 0.001 0.000 0.260 17 G C 0.231 175.136 174.900 0.009 0.000 0.976 17 G CA 0.775 45.881 45.100 0.009 0.000 0.655 17 G HN 1.637 nan 8.290 nan 0.000 0.533 18 S N -2.167 113.538 115.700 0.010 0.000 2.546 18 S HA 0.985 5.456 4.470 0.001 0.000 0.274 18 S C 1.401 176.008 174.600 0.010 0.000 1.121 18 S CA 0.114 58.319 58.200 0.009 0.000 0.887 18 S CB 1.007 64.212 63.200 0.007 0.000 1.094 18 S HN 1.753 nan 8.310 nan 0.000 0.474 19 L N 1.451 122.680 121.223 0.010 0.000 2.027 19 L HA 0.245 4.586 4.340 0.001 0.000 0.206 19 L C 2.943 179.818 176.870 0.009 0.000 1.074 19 L CA 2.834 57.680 54.840 0.010 0.000 0.745 19 L CB -2.439 39.625 42.059 0.009 0.000 0.898 19 L HN 1.253 nan 8.230 nan 0.000 0.433 20 R N -0.204 120.301 120.500 0.007 0.000 2.091 20 R HA 0.072 4.413 4.340 0.001 0.000 0.238 20 R C 2.638 178.943 176.300 0.007 0.000 1.136 20 R CA 2.697 58.801 56.100 0.007 0.000 0.959 20 R CB -1.704 nan 30.300 nan 0.000 0.856 20 R HN 1.261 nan 8.270 nan 0.000 0.437 21 A N 0.512 123.337 122.820 0.007 0.000 1.930 21 A HA 0.301 4.622 4.320 0.001 0.000 0.217 21 A C 2.810 180.398 177.584 0.008 0.000 1.175 21 A CA 1.810 53.851 52.037 0.007 0.000 0.627 21 A CB -0.742 18.262 19.000 0.007 0.000 0.815 21 A HN 0.931 nan 8.150 nan 0.000 0.443 22 A N -0.025 122.800 122.820 0.009 0.000 1.873 22 A HA 0.210 4.531 4.320 0.001 0.000 0.215 22 A C 2.527 180.117 177.584 0.010 0.000 1.186 22 A CA 1.957 54.000 52.037 0.011 0.000 0.616 22 A CB -1.141 17.867 19.000 0.013 0.000 0.823 22 A HN 1.077 nan 8.150 nan 0.000 0.442 23 A N -1.196 121.630 122.820 0.010 0.000 1.917 23 A HA -0.122 4.198 4.320 0.001 0.000 0.219 23 A C 2.432 180.021 177.584 0.009 0.000 1.182 23 A CA 3.063 55.106 52.037 0.009 0.000 0.633 23 A CB -1.270 17.735 19.000 0.008 0.000 0.819 23 A HN 0.894 nan 8.150 nan 0.000 0.448 24 Q N -1.420 118.385 119.800 0.008 0.000 2.061 24 Q HA 0.036 4.377 4.340 0.001 0.000 0.204 24 Q C 2.609 178.614 176.000 0.008 0.000 0.984 24 Q CA 3.104 58.911 55.803 0.008 0.000 0.846 24 Q CB -1.835 nan 28.738 nan 0.000 0.902 24 Q HN 1.482 nan 8.270 nan 0.000 0.421 25 L N -0.270 120.958 121.223 0.008 0.000 2.083 25 L HA 0.399 4.740 4.340 0.001 0.000 0.209 25 L C 3.034 179.909 176.870 0.009 0.000 1.083 25 L CA 2.517 57.362 54.840 0.009 0.000 0.752 25 L CB -1.785 nan 42.059 nan 0.000 0.899 25 L HN 1.099 nan 8.230 nan 0.000 0.433 26 L N -2.042 119.187 121.223 0.010 0.000 2.591 26 L HA 0.449 4.790 4.340 0.001 0.000 0.228 26 L C 1.864 178.740 176.870 0.010 0.000 1.133 26 L CA 1.585 56.432 54.840 0.011 0.000 0.880 26 L CB -2.589 nan 42.059 nan 0.000 1.033 26 L HN 2.247 nan 8.230 nan 0.000 0.450 27 H N -3.105 115.971 119.070 0.010 0.000 2.748 27 H HA 0.367 4.924 4.556 0.001 0.000 0.322 27 H C 0.072 175.406 175.328 0.009 0.000 1.208 27 H CA 0.697 56.751 56.048 0.009 0.000 1.151 27 H CB -2.742 nan 29.762 nan 0.000 1.505 27 H HN 2.572 nan 8.280 nan 0.000 0.429 28 L N 0.079 121.307 121.223 0.008 0.000 2.376 28 L HA 0.967 5.308 4.340 0.001 0.000 0.258 28 L C 0.821 177.695 176.870 0.007 0.000 1.013 28 L CA -0.087 54.758 54.840 0.008 0.000 0.822 28 L CB 1.113 nan 42.059 nan 0.000 1.388 28 L HN 1.963 nan 8.230 nan 0.000 0.413 29 S N 0.879 116.583 115.700 0.006 0.000 2.560 29 S HA 0.413 4.883 4.470 0.001 0.000 0.284 29 S C 1.473 176.076 174.600 0.006 0.000 1.327 29 S CA 1.363 59.566 58.200 0.006 0.000 1.055 29 S CB 1.018 64.221 63.200 0.005 0.000 0.868 29 S HN 2.307 nan 8.310 nan 0.000 0.506 30 Q N 4.590 124.393 119.800 0.005 0.000 1.998 30 Q HA -0.115 4.225 4.340 0.001 0.000 0.209 30 Q C -0.362 175.641 176.000 0.005 0.000 1.002 30 Q CA 2.401 58.207 55.803 0.005 0.000 0.858 30 Q CB -2.953 nan 28.738 nan 0.000 0.932 30 Q HN 0.886 nan 8.270 nan 0.000 0.416 31 P HA -0.072 nan 4.420 nan 0.000 0.216 31 P C 1.458 178.759 177.300 0.003 0.000 1.150 31 P CA 2.021 65.123 63.100 0.003 0.000 0.837 31 P CB -0.314 31.387 31.700 0.002 0.000 0.786 32 A N -0.474 122.349 122.820 0.004 0.000 1.877 32 A HA -0.198 4.123 4.320 0.001 0.000 0.216 32 A C 2.132 179.719 177.584 0.005 0.000 1.186 32 A CA 1.575 53.614 52.037 0.004 0.000 0.620 32 A CB -1.671 17.332 19.000 0.005 0.000 0.822 32 A HN 0.160 nan 8.150 nan 0.000 0.443 33 L N 0.012 121.239 121.223 0.007 0.000 2.012 33 L HA -0.125 4.215 4.340 0.001 0.000 0.210 33 L C 2.529 179.403 176.870 0.006 0.000 1.073 33 L CA 2.645 57.490 54.840 0.008 0.000 0.748 33 L CB -0.936 41.129 42.059 0.010 0.000 0.891 33 L HN 0.297 nan 8.230 nan 0.000 0.431 34 S N -0.259 115.443 115.700 0.004 0.000 2.359 34 S HA -0.211 4.259 4.470 0.001 0.000 0.224 34 S C 2.107 176.706 174.600 -0.001 0.000 1.035 34 S CA 1.208 59.409 58.200 0.002 0.000 1.018 34 S CB -0.691 62.509 63.200 0.001 0.000 0.876 34 S HN 0.708 nan 8.310 nan 0.000 0.448 35 A N 1.657 124.476 122.820 -0.001 0.000 1.884 35 A HA -0.119 4.201 4.320 0.001 0.000 0.219 35 A C 2.372 179.953 177.584 -0.004 0.000 1.197 35 A CA 2.165 54.200 52.037 -0.003 0.000 0.637 35 A CB -1.296 17.703 19.000 -0.001 0.000 0.827 35 A HN 0.567 nan 8.150 nan 0.000 0.450 36 A N -0.279 122.541 122.820 0.000 0.000 1.877 36 A HA -0.047 4.273 4.320 0.001 0.000 0.216 36 A C 2.051 179.634 177.584 -0.003 0.000 1.186 36 A CA 1.655 53.693 52.037 0.002 0.000 0.620 36 A CB -0.510 18.495 19.000 0.009 0.000 0.822 36 A HN 0.446 nan 8.150 nan 0.000 0.443 37 I N -0.481 120.088 120.570 -0.002 0.000 2.179 37 I HA -0.217 3.953 4.170 0.001 0.000 0.242 37 I C 2.610 178.712 176.117 -0.025 0.000 1.088 37 I CA 1.832 63.127 61.300 -0.009 0.000 1.357 37 I CB -1.491 36.509 38.000 -0.001 0.000 1.051 37 I HN 0.369 nan 8.210 nan 0.000 0.409 38 Q N 1.020 120.808 119.800 -0.020 0.000 2.181 38 Q HA -0.239 4.102 4.340 0.001 0.000 0.205 38 Q C 2.224 178.204 176.000 -0.034 0.000 0.980 38 Q CA 1.672 57.459 55.803 -0.026 0.000 0.862 38 Q CB -0.312 28.415 28.738 -0.018 0.000 0.905 38 Q HN 0.495 nan 8.270 nan 0.000 0.429 39 Q N -0.971 118.812 119.800 -0.028 0.000 2.050 39 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 39 Q C 1.857 177.830 176.000 -0.045 0.000 0.980 39 Q CA 1.480 57.266 55.803 -0.029 0.000 0.840 39 Q CB -0.201 28.527 28.738 -0.017 0.000 0.898 39 Q HN 0.438 nan 8.270 nan 0.000 0.424 40 L N 0.962 122.153 121.223 -0.052 0.000 2.046 40 L HA -0.160 4.180 4.340 0.001 0.000 0.208 40 L C 1.710 178.499 176.870 -0.135 0.000 1.077 40 L CA 1.878 56.666 54.840 -0.088 0.000 0.747 40 L CB -0.306 41.700 42.059 -0.089 0.000 0.896 40 L HN 0.215 nan 8.230 nan 0.000 0.432 41 E N -0.660 119.470 120.200 -0.117 0.000 2.047 41 E HA -0.208 4.143 4.350 0.001 0.000 0.191 41 E C 1.797 178.330 176.600 -0.111 0.000 0.987 41 E CA 1.271 57.596 56.400 -0.126 0.000 0.799 41 E CB -0.164 29.484 29.700 -0.086 0.000 0.752 41 E HN 0.504 nan 8.360 nan 0.000 0.449 42 D N 0.687 121.040 120.400 -0.079 0.000 2.123 42 D HA -0.178 4.463 4.640 0.001 0.000 0.196 42 D C 1.790 178.046 176.300 -0.074 0.000 0.992 42 D CA 1.100 55.061 54.000 -0.066 0.000 0.833 42 D CB -0.094 40.678 40.800 -0.047 0.000 0.954 42 D HN 0.179 nan 8.370 nan 0.000 0.455 43 E N -0.213 119.942 120.200 -0.075 0.000 2.046 43 E HA -0.029 4.321 4.350 0.001 0.000 0.190 43 E C 2.102 178.647 176.600 -0.092 0.000 0.982 43 E CA 0.226 56.583 56.400 -0.071 0.000 0.800 43 E CB -0.017 29.650 29.700 -0.055 0.000 0.756 43 E HN 0.192 nan 8.360 nan 0.000 0.449 44 L N 0.630 121.775 121.223 -0.130 0.000 2.450 44 L HA -0.108 4.233 4.340 0.001 0.000 0.224 44 L C 0.615 177.377 176.870 -0.179 0.000 1.149 44 L CA 0.826 55.567 54.840 -0.165 0.000 0.816 44 L CB -0.287 41.624 42.059 -0.246 0.000 0.932 44 L HN 0.146 nan 8.230 nan 0.000 0.449 45 K N -0.676 119.630 120.400 -0.156 0.000 3.035 45 K HA -0.196 4.125 4.320 0.001 0.000 0.262 45 K C -0.147 176.309 176.600 -0.239 0.000 1.024 45 K CA 0.400 56.593 56.287 -0.157 0.000 0.748 45 K CB -1.535 30.890 32.500 -0.125 0.000 1.247 45 K HN 0.415 nan 8.250 nan 0.000 0.482 46 A N 0.488 123.141 122.820 -0.279 0.000 2.488 46 A HA 0.571 4.892 4.320 0.001 0.000 0.298 46 A C -2.710 174.751 177.584 -0.204 0.000 1.044 46 A CA -1.425 50.361 52.037 -0.418 0.000 0.693 46 A CB 1.302 19.825 19.000 -0.796 0.000 1.272 46 A HN -0.060 nan 8.150 nan 0.000 0.402 47 P HA 0.268 nan 4.420 nan 0.000 0.271 47 P C 0.157 177.529 177.300 0.121 0.000 1.220 47 P CA -0.008 63.120 63.100 0.046 0.000 0.768 47 P CB 0.895 32.655 31.700 0.100 0.000 0.848 48 L N 2.026 123.275 121.223 0.043 0.000 2.470 48 L HA 0.242 4.583 4.340 0.001 0.000 0.219 48 L C 0.933 177.841 176.870 0.063 0.000 1.071 48 L CA 0.434 55.307 54.840 0.055 0.000 0.850 48 L CB -0.046 41.997 42.059 -0.028 0.000 1.040 48 L HN 0.284 nan 8.230 nan 0.000 0.475 49 L N 0.228 121.478 121.223 0.044 0.000 2.341 49 L HA 0.593 4.934 4.340 0.001 0.000 0.267 49 L C -0.891 175.998 176.870 0.032 0.000 1.009 49 L CA -1.003 53.859 54.840 0.036 0.000 0.819 49 L CB 2.480 44.554 42.059 0.025 0.000 1.323 49 L HN -0.280 nan 8.230 nan 0.000 0.425 50 V N -1.732 118.196 119.914 0.025 0.000 2.638 50 V HA 0.745 4.866 4.120 0.001 0.000 0.306 50 V C 0.070 176.172 176.094 0.013 0.000 1.052 50 V CA -0.935 61.376 62.300 0.019 0.000 0.885 50 V CB 1.326 33.158 31.823 0.015 0.000 0.999 50 V HN 0.847 nan 8.190 nan 0.000 0.424 51 R N 1.647 122.154 120.500 0.011 0.000 2.421 51 R HA 0.610 4.950 4.340 0.001 0.000 0.305 51 R C 0.514 176.818 176.300 0.006 0.000 1.039 51 R CA 0.476 56.581 56.100 0.008 0.000 1.003 51 R CB -0.564 nan 30.300 nan 0.000 0.959 51 R HN 1.449 nan 8.270 nan 0.000 0.427 52 T N -1.681 112.877 114.554 0.005 0.000 2.919 52 T HA 0.625 4.976 4.350 0.001 0.000 0.282 52 T C 1.731 176.433 174.700 0.003 0.000 1.020 52 T CA -0.019 62.083 62.100 0.003 0.000 0.994 52 T CB 1.422 70.291 68.868 0.003 0.000 1.180 52 T HN 0.699 nan 8.240 nan 0.000 0.566 53 K N -0.291 120.110 120.400 0.002 0.000 2.097 53 K HA 0.063 4.384 4.320 0.001 0.000 0.206 53 K C 2.539 179.140 176.600 0.002 0.000 1.049 53 K CA 2.001 58.288 56.287 0.002 0.000 0.933 53 K CB -1.641 30.859 32.500 0.001 0.000 0.717 53 K HN 0.901 nan 8.250 nan 0.000 0.442 54 R N 0.050 120.551 120.500 0.002 0.000 2.310 54 R HA 0.502 4.843 4.340 0.001 0.000 0.202 54 R C 1.774 178.076 176.300 0.004 0.000 0.933 54 R CA 1.449 57.550 56.100 0.002 0.000 1.054 54 R CB -0.845 29.456 30.300 0.002 0.000 0.985 54 R HN 1.326 nan 8.270 nan 0.000 0.489 55 G N -1.436 107.366 108.800 0.004 0.000 1.930 55 G HA2 0.199 4.159 3.960 0.001 0.000 0.054 55 G HA3 0.199 4.159 3.960 0.001 0.000 0.054 55 G C -0.599 174.305 174.900 0.007 0.000 0.902 55 G CA 0.279 45.382 45.100 0.006 0.000 1.168 55 G HN 1.175 nan 8.290 nan 0.000 0.383 56 V N -1.751 118.169 119.914 0.009 0.000 2.914 56 V HA 0.929 5.050 4.120 0.001 0.000 0.314 56 V C -0.080 176.021 176.094 0.012 0.000 1.084 56 V CA -0.069 62.238 62.300 0.011 0.000 0.963 56 V CB 1.421 33.253 31.823 0.014 0.000 1.025 56 V HN 1.329 nan 8.190 nan 0.000 0.432 57 S N 1.475 117.183 115.700 0.013 0.000 2.599 57 S HA 0.786 5.257 4.470 0.001 0.000 0.287 57 S C -0.710 173.902 174.600 0.020 0.000 1.105 57 S CA -0.759 57.449 58.200 0.013 0.000 0.899 57 S CB 1.487 64.691 63.200 0.006 0.000 1.100 57 S HN 0.762 nan 8.310 nan 0.000 0.482 58 L N 3.403 124.640 121.223 0.024 0.000 2.416 58 L HA 0.289 4.630 4.340 0.001 0.000 0.272 58 L C 1.265 178.147 176.870 0.019 0.000 1.161 58 L CA -0.496 54.365 54.840 0.036 0.000 0.845 58 L CB 0.566 42.654 42.059 0.049 0.000 1.119 58 L HN 0.788 nan 8.230 nan 0.000 0.464 59 T N -1.361 113.211 114.554 0.029 0.000 2.667 59 T HA 0.028 4.379 4.350 0.001 0.000 0.305 59 T C 1.405 176.066 174.700 -0.066 0.000 1.022 59 T CA -0.208 61.884 62.100 -0.012 0.000 0.995 59 T CB 0.783 69.680 68.868 0.047 0.000 1.026 59 T HN 0.746 nan 8.240 nan 0.000 0.527 60 S N 0.546 116.119 115.700 -0.212 0.000 2.374 60 S HA -0.176 4.295 4.470 0.001 0.000 0.227 60 S C 1.729 176.211 174.600 -0.197 0.000 1.037 60 S CA 1.201 59.241 58.200 -0.267 0.000 1.024 60 S CB -1.188 61.742 63.200 -0.450 0.000 0.861 60 S HN 0.639 nan 8.310 nan 0.000 0.456 61 F N 2.830 122.803 119.950 0.037 0.000 2.102 61 F HA 0.167 4.695 4.527 0.001 0.000 0.298 61 F C 2.951 178.806 175.800 0.091 0.000 1.105 61 F CA 0.455 58.485 58.000 0.051 0.000 1.239 61 F CB -1.481 37.524 39.000 0.008 0.000 0.991 61 F HN 0.361 nan 8.300 nan 0.000 0.474 62 G N -0.622 108.314 108.800 0.226 0.000 2.440 62 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 62 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 62 G C 1.545 176.560 174.900 0.191 0.000 1.154 62 G CA 0.769 45.986 45.100 0.195 0.000 0.767 62 G HN 0.368 nan 8.290 nan 0.000 0.552 63 Q N 0.163 120.029 119.800 0.110 0.000 2.050 63 Q HA 0.014 4.355 4.340 0.001 0.000 0.202 63 Q C 3.043 179.094 176.000 0.086 0.000 0.980 63 Q CA 1.254 57.099 55.803 0.071 0.000 0.840 63 Q CB -0.286 28.465 28.738 0.021 0.000 0.898 63 Q HN 0.475 nan 8.270 nan 0.000 0.424 64 A N 0.509 123.403 122.820 0.123 0.000 1.902 64 A HA -0.201 4.119 4.320 0.001 0.000 0.217 64 A C 1.863 179.577 177.584 0.216 0.000 1.181 64 A CA 1.206 53.330 52.037 0.146 0.000 0.623 64 A CB -0.770 18.348 19.000 0.195 0.000 0.818 64 A HN 0.442 nan 8.150 nan 0.000 0.443 65 F N -0.073 119.963 119.950 0.143 0.000 2.234 65 F HA -0.143 4.384 4.527 0.001 0.000 0.299 65 F C 2.197 178.062 175.800 0.109 0.000 1.087 65 F CA 1.485 59.594 58.000 0.182 0.000 1.340 65 F CB -0.145 38.939 39.000 0.141 0.000 1.031 65 F HN 0.076 nan 8.300 nan 0.000 0.500 66 M N 1.164 120.820 119.600 0.093 0.000 2.106 66 M HA -0.240 4.241 4.480 0.001 0.000 0.259 66 M C 2.215 178.428 176.300 -0.144 0.000 1.068 66 M CA 1.978 57.266 55.300 -0.021 0.000 1.100 66 M CB -1.417 31.201 32.600 0.030 0.000 1.351 66 M HN 0.293 nan 8.290 nan 0.000 0.404 67 K N -1.082 119.197 120.400 -0.201 0.000 2.097 67 K HA -0.186 4.135 4.320 0.001 0.000 0.206 67 K C 1.774 178.180 176.600 -0.322 0.000 1.049 67 K CA 1.428 57.555 56.287 -0.266 0.000 0.933 67 K CB -0.680 31.629 32.500 -0.319 0.000 0.717 67 K HN 0.378 nan 8.250 nan 0.000 0.442 68 H N 1.160 120.104 119.070 -0.210 0.000 2.326 68 H HA 0.044 4.601 4.556 0.001 0.000 0.301 68 H C 2.472 177.597 175.328 -0.337 0.000 1.081 68 H CA 1.513 57.398 56.048 -0.271 0.000 1.334 68 H CB -0.390 29.171 29.762 -0.336 0.000 1.385 68 H HN 0.444 nan 8.280 nan 0.000 0.504 69 A N 1.735 124.315 122.820 -0.401 0.000 1.892 69 A HA -0.235 4.086 4.320 0.001 0.000 0.218 69 A C 2.549 180.056 177.584 -0.128 0.000 1.188 69 A CA 1.796 53.653 52.037 -0.301 0.000 0.631 69 A CB -0.534 18.314 19.000 -0.254 0.000 0.822 69 A HN 0.319 nan 8.150 nan 0.000 0.447 70 R N -1.450 118.984 120.500 -0.111 0.000 2.081 70 R HA -0.091 4.250 4.340 0.001 0.000 0.235 70 R C 2.149 178.417 176.300 -0.054 0.000 1.131 70 R CA 1.400 57.460 56.100 -0.067 0.000 0.960 70 R CB -0.505 29.757 30.300 -0.064 0.000 0.856 70 R HN 0.489 nan 8.270 nan 0.000 0.436 71 L N 1.117 122.304 121.223 -0.060 0.000 2.027 71 L HA -0.116 4.225 4.340 0.001 0.000 0.206 71 L C 1.963 178.819 176.870 -0.022 0.000 1.074 71 L CA 1.585 56.406 54.840 -0.032 0.000 0.745 71 L CB -0.308 41.739 42.059 -0.020 0.000 0.898 71 L HN 0.117 nan 8.230 nan 0.000 0.433 72 I N -1.636 118.915 120.570 -0.032 0.000 2.127 72 I HA -0.326 3.845 4.170 0.001 0.000 0.241 72 I C 2.334 178.442 176.117 -0.016 0.000 1.075 72 I CA 1.487 62.773 61.300 -0.023 0.000 1.334 72 I CB -0.451 37.529 38.000 -0.033 0.000 1.040 72 I HN 0.072 nan 8.210 nan 0.000 0.405 73 V N 0.802 120.703 119.914 -0.022 0.000 2.295 73 V HA -0.285 3.836 4.120 0.001 0.000 0.246 73 V C 2.710 178.795 176.094 -0.015 0.000 1.049 73 V CA 2.534 64.826 62.300 -0.014 0.000 1.024 73 V CB -1.226 30.588 31.823 -0.015 0.000 0.648 73 V HN 0.664 nan 8.190 nan 0.000 0.447 74 T N -2.481 112.063 114.554 -0.018 0.000 2.821 74 T HA -0.175 4.176 4.350 0.001 0.000 0.267 74 T C 1.767 176.467 174.700 -0.000 0.000 1.046 74 T CA 1.249 63.341 62.100 -0.013 0.000 1.139 74 T CB -0.300 68.560 68.868 -0.013 0.000 0.871 74 T HN 0.366 nan 8.240 nan 0.000 0.454 75 E N 1.544 121.744 120.200 0.000 0.000 2.077 75 E HA -0.050 4.300 4.350 0.001 0.000 0.193 75 E C 2.662 179.265 176.600 0.006 0.000 0.989 75 E CA 1.221 57.624 56.400 0.005 0.000 0.800 75 E CB -0.496 29.206 29.700 0.003 0.000 0.746 75 E HN 0.600 nan 8.360 nan 0.000 0.452 76 S N 0.706 116.408 115.700 0.003 0.000 2.368 76 S HA -0.168 4.303 4.470 0.001 0.000 0.225 76 S C 1.953 176.558 174.600 0.008 0.000 1.030 76 S CA 1.249 59.452 58.200 0.005 0.000 0.999 76 S CB -0.138 63.065 63.200 0.004 0.000 0.844 76 S HN 0.242 nan 8.310 nan 0.000 0.459 77 R N 1.234 121.738 120.500 0.008 0.000 2.066 77 R HA 0.037 4.378 4.340 0.001 0.000 0.232 77 R C 2.436 178.755 176.300 0.032 0.000 1.131 77 R CA 1.041 57.151 56.100 0.017 0.000 0.955 77 R CB -0.128 30.172 30.300 0.001 0.000 0.851 77 R HN 0.266 nan 8.270 nan 0.000 0.432 78 R N 0.023 120.542 120.500 0.031 0.000 2.096 78 R HA -0.098 4.243 4.340 0.001 0.000 0.235 78 R C 2.334 178.648 176.300 0.023 0.000 1.127 78 R CA 1.334 57.457 56.100 0.038 0.000 0.968 78 R CB -0.335 29.988 30.300 0.038 0.000 0.861 78 R HN 0.290 nan 8.270 nan 0.000 0.440 79 A N 1.332 124.160 122.820 0.013 0.000 1.865 79 A HA -0.239 4.082 4.320 0.001 0.000 0.217 79 A C 2.081 179.665 177.584 -0.000 0.000 1.191 79 A CA 1.387 53.426 52.037 0.004 0.000 0.623 79 A CB -0.452 18.549 19.000 0.002 0.000 0.826 79 A HN 0.318 nan 8.150 nan 0.000 0.444 80 Q N -0.554 119.250 119.800 0.006 0.000 2.084 80 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 80 Q C 1.973 177.972 176.000 -0.002 0.000 0.978 80 Q CA 1.655 57.460 55.803 0.003 0.000 0.844 80 Q CB -0.319 28.428 28.738 0.014 0.000 0.898 80 Q HN 0.800 nan 8.270 nan 0.000 0.426 81 E N 0.985 121.195 120.200 0.017 0.000 2.072 81 E HA -0.205 4.146 4.350 0.001 0.000 0.191 81 E C 2.002 178.582 176.600 -0.033 0.000 0.985 81 E CA 0.907 57.317 56.400 0.015 0.000 0.801 81 E CB -0.014 29.727 29.700 0.068 0.000 0.750 81 E HN 0.388 nan 8.360 nan 0.000 0.452 82 E N 0.838 121.022 120.200 -0.026 0.000 2.058 82 E HA -0.221 4.130 4.350 0.001 0.000 0.194 82 E C 2.051 178.593 176.600 -0.097 0.000 0.997 82 E CA 1.095 57.462 56.400 -0.056 0.000 0.801 82 E CB 0.053 29.739 29.700 -0.024 0.000 0.746 82 E HN 0.106 nan 8.360 nan 0.000 0.450 83 I N 1.337 121.866 120.570 -0.069 0.000 2.208 83 I HA -0.185 3.986 4.170 0.001 0.000 0.245 83 I C 2.590 178.639 176.117 -0.114 0.000 1.097 83 I CA 1.612 62.867 61.300 -0.076 0.000 1.363 83 I CB -1.882 36.091 38.000 -0.046 0.000 1.051 83 I HN 0.312 nan 8.210 nan 0.000 0.413 84 G N 0.168 108.899 108.800 -0.114 0.000 2.446 84 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 84 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 84 G C 1.600 176.326 174.900 -0.291 0.000 1.168 84 G CA 0.529 45.541 45.100 -0.147 0.000 0.771 84 G HN 0.432 nan 8.290 nan 0.000 0.551 85 Q N -0.272 119.293 119.800 -0.392 0.000 2.124 85 Q HA 0.095 4.436 4.340 0.001 0.000 0.202 85 Q C 2.588 178.135 176.000 -0.756 0.000 0.977 85 Q CA 0.745 56.038 55.803 -0.850 0.000 0.850 85 Q CB -0.238 28.016 28.738 -0.806 0.000 0.901 85 Q HN 0.431 nan 8.270 nan 0.000 0.429 86 L N 0.175 121.175 121.223 -0.371 0.000 2.275 86 L HA -0.126 4.215 4.340 0.001 0.000 0.215 86 L C 1.881 178.652 176.870 -0.164 0.000 1.119 86 L CA 0.823 55.538 54.840 -0.208 0.000 0.790 86 L CB -0.152 41.840 42.059 -0.111 0.000 0.919 86 L HN 0.142 nan 8.230 nan 0.000 0.443 87 R N -0.035 120.350 120.500 -0.192 0.000 2.334 87 R HA 0.141 4.481 4.340 0.001 0.000 0.220 87 R C 1.143 177.363 176.300 -0.133 0.000 0.917 87 R CA 0.644 56.670 56.100 -0.123 0.000 1.073 87 R CB 0.401 30.646 30.300 -0.092 0.000 1.056 87 R HN 0.402 nan 8.270 nan 0.000 0.506 88 G N 2.151 110.791 108.800 -0.267 0.000 2.136 88 G HA2 -0.334 3.627 3.960 0.001 0.000 0.242 88 G HA3 -0.334 3.627 3.960 0.001 0.000 0.242 88 G C 0.131 174.919 174.900 -0.188 0.000 0.989 88 G CA 0.173 45.155 45.100 -0.196 0.000 0.682 88 G HN 0.369 nan 8.290 nan 0.000 0.522 89 R N -0.062 120.270 120.500 -0.281 0.000 2.408 89 R HA 0.406 4.747 4.340 0.001 0.000 0.308 89 R C -0.354 175.836 176.300 -0.184 0.000 1.210 89 R CA -0.970 55.052 56.100 -0.131 0.000 1.115 89 R CB -0.191 30.058 30.300 -0.084 0.000 1.127 89 R HN 0.259 nan 8.270 nan 0.000 0.523 90 W N 4.176 125.525 121.300 0.081 0.000 1.664 90 W HA 0.222 4.883 4.660 0.001 0.000 0.428 90 W C -0.163 176.408 176.519 0.086 0.000 0.726 90 W CA -0.355 57.063 57.345 0.122 0.000 1.774 90 W CB 0.422 30.020 29.460 0.230 0.000 1.801 90 W HN 0.455 nan 8.180 nan 0.000 0.243 91 E N 0.358 120.656 120.200 0.164 0.000 2.378 91 E HA 0.835 5.186 4.350 0.001 0.000 0.265 91 E C 0.363 177.004 176.600 0.068 0.000 0.932 91 E CA -0.842 55.618 56.400 0.100 0.000 0.795 91 E CB 2.297 32.026 29.700 0.049 0.000 1.296 91 E HN 0.225 nan 8.360 nan 0.000 0.438 92 G N 0.343 109.132 108.800 -0.018 0.000 2.325 92 G HA2 0.076 4.037 3.960 0.001 0.000 0.285 92 G HA3 0.076 4.037 3.960 0.001 0.000 0.285 92 G C -1.863 172.912 174.900 -0.208 0.000 1.303 92 G CA -1.008 44.091 45.100 -0.002 0.000 0.970 92 G HN 0.501 nan 8.290 nan 0.000 0.490 93 H N -1.217 117.916 119.070 0.105 0.000 2.717 93 H HA 0.778 5.335 4.556 0.001 0.000 0.366 93 H C -0.353 175.032 175.328 0.095 0.000 1.132 93 H CA -0.492 55.614 56.048 0.097 0.000 1.180 93 H CB 1.879 31.680 29.762 0.064 0.000 1.678 93 H HN 0.566 nan 8.280 nan 0.000 0.537 94 I N 1.793 122.481 120.570 0.197 0.000 2.533 94 I HA 0.355 4.525 4.170 0.001 0.000 0.290 94 I C -0.643 175.543 176.117 0.114 0.000 1.056 94 I CA -0.436 60.948 61.300 0.139 0.000 1.057 94 I CB 2.306 40.366 38.000 0.100 0.000 1.240 94 I HN 0.516 nan 8.210 nan 0.000 0.423 95 T N 6.412 120.991 114.554 0.042 0.000 2.812 95 T HA 0.714 5.065 4.350 0.001 0.000 0.282 95 T C -0.788 173.832 174.700 -0.133 0.000 0.990 95 T CA -0.469 61.611 62.100 -0.034 0.000 0.960 95 T CB 0.950 69.796 68.868 -0.037 0.000 0.948 95 T HN 0.446 nan 8.240 nan 0.000 0.438 96 F N 0.642 120.350 119.950 -0.404 0.000 2.662 96 F HA 0.914 5.441 4.527 0.001 0.000 0.312 96 F C -1.186 174.433 175.800 -0.302 0.000 1.113 96 F CA -1.621 56.011 58.000 -0.612 0.000 0.951 96 F CB 0.856 38.987 39.000 -1.449 0.000 1.344 96 F HN 0.637 nan 8.300 nan 0.000 0.462 97 A N 1.366 124.091 122.820 -0.157 0.000 2.356 97 A HA 0.991 5.312 4.320 0.001 0.000 0.323 97 A C -1.147 176.488 177.584 0.085 0.000 1.119 97 A CA -0.347 51.619 52.037 -0.119 0.000 0.790 97 A CB 1.127 20.116 19.000 -0.018 0.000 1.273 97 A HN 1.862 nan 8.150 nan 0.000 0.452 98 A N 0.660 123.503 122.820 0.040 0.000 2.498 98 A HA 0.797 5.118 4.320 0.001 0.000 0.298 98 A C 0.149 177.784 177.584 0.086 0.000 1.075 98 A CA 0.106 52.229 52.037 0.143 0.000 0.714 98 A CB 1.087 20.203 19.000 0.194 0.000 1.299 98 A HN 2.057 nan 8.150 nan 0.000 0.407 99 S N 1.300 117.052 115.700 0.088 0.000 2.669 99 S HA 0.548 5.019 4.470 0.001 0.000 0.270 99 S C -1.980 172.601 174.600 -0.031 0.000 1.225 99 S CA -0.875 57.344 58.200 0.032 0.000 0.991 99 S CB 0.790 64.011 63.200 0.036 0.000 0.987 99 S HN 0.342 nan 8.310 nan 0.000 0.552 100 P HA 0.008 nan 4.420 nan 0.000 0.216 100 P C 1.634 178.865 177.300 -0.116 0.000 1.153 100 P CA 1.913 64.909 63.100 -0.173 0.000 0.848 100 P CB -0.314 31.110 31.700 -0.459 0.000 0.787 101 A N -0.336 122.416 122.820 -0.113 0.000 1.908 101 A HA -0.186 4.134 4.320 0.001 0.000 0.218 101 A C 2.098 179.624 177.584 -0.097 0.000 1.181 101 A CA 1.557 53.553 52.037 -0.068 0.000 0.627 101 A CB -1.499 17.508 19.000 0.011 0.000 0.818 101 A HN 0.032 nan 8.150 nan 0.000 0.445 102 I N -0.025 120.506 120.570 -0.065 0.000 2.202 102 I HA -0.203 3.968 4.170 0.001 0.000 0.242 102 I C 2.935 179.046 176.117 -0.011 0.000 1.091 102 I CA 1.422 62.693 61.300 -0.048 0.000 1.368 102 I CB -1.751 36.268 38.000 0.032 0.000 1.058 102 I HN 0.349 nan 8.210 nan 0.000 0.410 103 A N 0.614 123.440 122.820 0.009 0.000 1.972 103 A HA -0.122 4.198 4.320 0.001 0.000 0.219 103 A C 2.329 179.913 177.584 -0.000 0.000 1.169 103 A CA 1.334 53.385 52.037 0.023 0.000 0.635 103 A CB -0.699 18.311 19.000 0.017 0.000 0.810 103 A HN 0.448 nan 8.150 nan 0.000 0.446 104 L N -2.392 118.818 121.223 -0.022 0.000 2.529 104 L HA 0.187 4.527 4.340 0.001 0.000 0.223 104 L C 2.269 179.114 176.870 -0.040 0.000 1.113 104 L CA 0.588 55.413 54.840 -0.024 0.000 0.861 104 L CB 0.007 42.053 42.059 -0.020 0.000 1.012 104 L HN 0.460 nan 8.230 nan 0.000 0.461 105 A N -0.803 121.979 122.820 -0.063 0.000 1.948 105 A HA 0.423 4.743 4.320 0.001 0.000 0.197 105 A C 2.122 179.655 177.584 -0.086 0.000 1.911 105 A CA 0.666 52.654 52.037 -0.080 0.000 1.011 105 A CB -0.665 18.267 19.000 -0.113 0.000 1.119 105 A HN 0.081 nan 8.150 nan 0.000 0.621 106 A N -0.462 122.300 122.820 -0.096 0.000 1.930 106 A HA 0.088 4.409 4.320 0.001 0.000 0.217 106 A C 2.048 179.619 177.584 -0.022 0.000 1.175 106 A CA 1.734 53.743 52.037 -0.046 0.000 0.627 106 A CB -0.597 18.374 19.000 -0.049 0.000 0.815 106 A HN 0.485 nan 8.150 nan 0.000 0.443 107 L N 0.121 121.348 121.223 0.005 0.000 2.017 107 L HA -0.025 4.316 4.340 0.001 0.000 0.208 107 L C -0.706 176.171 176.870 0.012 0.000 1.073 107 L CA 2.093 56.968 54.840 0.057 0.000 0.745 107 L CB -1.104 41.026 42.059 0.118 0.000 0.894 107 L HN 0.167 nan 8.230 nan 0.000 0.432 108 P HA -0.156 nan 4.420 nan 0.000 0.215 108 P C 2.055 179.284 177.300 -0.118 0.000 1.153 108 P CA 1.460 64.529 63.100 -0.050 0.000 0.853 108 P CB 0.035 31.703 31.700 -0.055 0.000 0.788 109 L N -1.321 119.764 121.223 -0.231 0.000 2.072 109 L HA -0.093 4.248 4.340 0.001 0.000 0.205 109 L C 2.485 179.063 176.870 -0.487 0.000 1.079 109 L CA 1.450 56.011 54.840 -0.465 0.000 0.752 109 L CB -1.135 40.448 42.059 -0.794 0.000 0.906 109 L HN -0.065 nan 8.230 nan 0.000 0.436 110 A N 0.091 122.754 122.820 -0.262 0.000 1.898 110 A HA -0.114 4.207 4.320 0.001 0.000 0.216 110 A C 2.247 179.871 177.584 0.068 0.000 1.181 110 A CA 1.200 53.311 52.037 0.123 0.000 0.620 110 A CB -0.605 18.558 19.000 0.271 0.000 0.819 110 A HN 0.325 nan 8.150 nan 0.000 0.442 111 L N -0.757 120.497 121.223 0.052 0.000 2.093 111 L HA -0.176 4.164 4.340 0.001 0.000 0.208 111 L C 3.101 180.006 176.870 0.057 0.000 1.085 111 L CA 0.966 55.871 54.840 0.110 0.000 0.755 111 L CB -0.530 41.600 42.059 0.118 0.000 0.904 111 L HN 0.440 nan 8.230 nan 0.000 0.435 112 A N -0.595 122.197 122.820 -0.047 0.000 1.908 112 A HA -0.209 4.112 4.320 0.001 0.000 0.218 112 A C 2.511 179.971 177.584 -0.206 0.000 1.181 112 A CA 2.223 54.200 52.037 -0.099 0.000 0.627 112 A CB -0.623 18.308 19.000 -0.116 0.000 0.818 112 A HN 0.376 nan 8.150 nan 0.000 0.445 113 S N -1.287 114.200 115.700 -0.354 0.000 2.355 113 S HA -0.100 4.371 4.470 0.001 0.000 0.222 113 S C 1.671 175.712 174.600 -0.932 0.000 1.031 113 S CA 1.342 59.050 58.200 -0.820 0.000 0.993 113 S CB -0.515 61.853 63.200 -1.385 0.000 0.859 113 S HN 0.619 nan 8.310 nan 0.000 0.453 114 F N 2.657 122.151 119.950 -0.760 0.000 2.126 114 F HA -0.145 4.383 4.527 0.001 0.000 0.299 114 F C 2.304 178.094 175.800 -0.017 0.000 1.096 114 F CA 1.163 59.027 58.000 -0.227 0.000 1.255 114 F CB -0.657 38.388 39.000 0.075 0.000 0.997 114 F HN 0.178 nan 8.300 nan 0.000 0.479 115 A N 0.532 123.335 122.820 -0.028 0.000 1.933 115 A HA -0.168 4.153 4.320 0.001 0.000 0.218 115 A C 2.325 179.798 177.584 -0.185 0.000 1.175 115 A CA 1.567 53.561 52.037 -0.071 0.000 0.628 115 A CB -0.698 18.323 19.000 0.035 0.000 0.814 115 A HN 0.463 nan 8.150 nan 0.000 0.444 116 R N -0.806 119.558 120.500 -0.228 0.000 2.081 116 R HA -0.147 4.194 4.340 0.001 0.000 0.235 116 R C 2.272 178.387 176.300 -0.308 0.000 1.131 116 R CA 1.608 57.568 56.100 -0.233 0.000 0.960 116 R CB -0.206 29.957 30.300 -0.227 0.000 0.856 116 R HN 0.793 nan 8.270 nan 0.000 0.436 117 E N -0.266 119.676 120.200 -0.430 0.000 2.122 117 E HA -0.068 4.283 4.350 0.001 0.000 0.190 117 E C -0.381 175.627 176.600 -0.987 0.000 0.977 117 E CA 0.641 56.635 56.400 -0.677 0.000 0.820 117 E CB 0.353 29.638 29.700 -0.691 0.000 0.770 117 E HN 0.143 nan 8.360 nan 0.000 0.462 118 F N 0.694 120.292 119.950 -0.587 0.000 2.531 118 F HA 0.318 4.846 4.527 0.001 0.000 0.333 118 F C -1.930 173.651 175.800 -0.365 0.000 1.292 118 F CA -1.969 55.695 58.000 -0.560 0.000 1.184 118 F CB 1.622 40.102 39.000 -0.866 0.000 1.426 118 F HN -0.020 nan 8.300 nan 0.000 0.559 119 P HA -0.125 nan 4.420 nan 0.000 0.222 119 P C 0.379 177.699 177.300 0.032 0.000 1.147 119 P CA 1.373 64.450 63.100 -0.038 0.000 0.790 119 P CB 0.448 32.119 31.700 -0.048 0.000 0.780 120 D N -0.751 119.695 120.400 0.076 0.000 2.363 120 D HA 0.088 4.729 4.640 0.001 0.000 0.214 120 D C 0.353 176.715 176.300 0.104 0.000 1.093 120 D CA 0.012 54.065 54.000 0.088 0.000 0.837 120 D CB 0.481 41.338 40.800 0.094 0.000 0.948 120 D HN 0.039 nan 8.370 nan 0.000 0.507 121 V N 1.204 121.214 119.914 0.160 0.000 2.546 121 V HA 0.173 4.293 4.120 0.001 0.000 0.284 121 V C 0.691 176.883 176.094 0.163 0.000 1.050 121 V CA -0.154 62.258 62.300 0.188 0.000 0.981 121 V CB 1.703 33.747 31.823 0.368 0.000 0.990 121 V HN -0.052 nan 8.190 nan 0.000 0.474 122 T N 4.956 119.525 114.554 0.024 0.000 2.743 122 T HA 0.470 4.821 4.350 0.001 0.000 0.293 122 T C -0.217 174.553 174.700 0.117 0.000 0.945 122 T CA -0.182 61.938 62.100 0.033 0.000 1.030 122 T CB 1.022 69.833 68.868 -0.095 0.000 0.912 122 T HN 0.376 nan 8.240 nan 0.000 0.483 123 V N 4.684 124.690 119.914 0.153 0.000 2.513 123 V HA 0.515 4.635 4.120 0.001 0.000 0.299 123 V C 0.043 176.197 176.094 0.100 0.000 1.035 123 V CA -1.001 61.394 62.300 0.159 0.000 0.889 123 V CB 1.810 33.753 31.823 0.199 0.000 0.988 123 V HN 0.753 nan 8.190 nan 0.000 0.440 124 N N 3.170 121.900 118.700 0.050 0.000 2.442 124 N HA 0.428 5.169 4.740 0.001 0.000 0.274 124 N C -1.466 173.881 175.510 -0.271 0.000 1.002 124 N CA -0.138 52.877 53.050 -0.059 0.000 0.910 124 N CB 2.027 40.496 38.487 -0.030 0.000 1.244 124 N HN 0.492 nan 8.380 nan 0.000 0.492 125 V N 4.865 124.564 119.914 -0.358 0.000 2.513 125 V HA 0.710 4.831 4.120 0.001 0.000 0.299 125 V C -0.491 175.351 176.094 -0.421 0.000 1.035 125 V CA -0.584 61.292 62.300 -0.706 0.000 0.889 125 V CB 1.225 32.598 31.823 -0.750 0.000 0.988 125 V HN 0.797 nan 8.190 nan 0.000 0.440 126 R N 3.482 123.719 120.500 -0.438 0.000 2.855 126 R HA 0.630 4.971 4.340 0.001 0.000 0.266 126 R C -1.362 174.836 176.300 -0.170 0.000 1.034 126 R CA -0.998 54.966 56.100 -0.227 0.000 0.944 126 R CB 1.410 31.610 30.300 -0.167 0.000 1.219 126 R HN 0.498 nan 8.270 nan 0.000 0.474 127 D N -0.300 120.055 120.400 -0.076 0.000 2.362 127 D HA 0.450 5.090 4.640 0.001 0.000 0.242 127 D C -0.006 176.294 176.300 0.000 0.000 1.132 127 D CA 0.612 54.603 54.000 -0.014 0.000 0.907 127 D CB 1.578 42.397 40.800 0.032 0.000 1.195 127 D HN 0.731 nan 8.370 nan 0.000 0.429 128 G N -0.096 108.730 108.800 0.043 0.000 2.616 128 G HA2 0.470 4.431 3.960 0.001 0.000 0.294 128 G HA3 0.470 4.431 3.960 0.001 0.000 0.294 128 G C -1.537 173.428 174.900 0.109 0.000 1.489 128 G CA -0.715 44.422 45.100 0.063 0.000 0.836 128 G HN 0.383 nan 8.290 nan 0.000 0.527 129 M N 0.915 120.586 119.600 0.118 0.000 2.501 129 M HA 0.555 5.036 4.480 0.001 0.000 0.293 129 M C -1.552 174.851 176.300 0.171 0.000 1.192 129 M CA -1.034 54.361 55.300 0.158 0.000 0.886 129 M CB 2.581 35.276 32.600 0.159 0.000 1.710 129 M HN 0.666 nan 8.290 nan 0.000 0.457 130 Y N 5.199 125.552 120.300 0.087 0.000 2.411 130 Y HA 0.334 4.885 4.550 0.001 0.000 0.333 130 Y C -1.840 174.104 175.900 0.073 0.000 1.186 130 Y CA -0.865 57.279 58.100 0.075 0.000 1.381 130 Y CB 0.883 39.390 38.460 0.077 0.000 1.273 130 Y HN 0.421 nan 8.280 nan 0.000 0.546 131 P HA 0.117 nan 4.420 nan 0.000 0.261 131 P C 0.634 177.733 177.300 -0.334 0.000 1.268 131 P CA 0.871 63.392 63.100 -0.966 0.000 0.833 131 P CB 0.166 31.295 31.700 -0.952 0.000 1.231 132 A N 1.199 123.932 122.820 -0.145 0.000 1.986 132 A HA -0.161 4.160 4.320 0.001 0.000 0.220 132 A C 2.150 179.719 177.584 -0.025 0.000 1.171 132 A CA 2.248 54.248 52.037 -0.062 0.000 0.640 132 A CB -1.653 17.336 19.000 -0.018 0.000 0.811 132 A HN 0.204 nan 8.150 nan 0.000 0.451 133 V N -2.904 117.022 119.914 0.020 0.000 3.141 133 V HA -0.090 4.031 4.120 0.001 0.000 0.265 133 V C 1.995 178.128 176.094 0.064 0.000 1.126 133 V CA 1.964 64.300 62.300 0.059 0.000 1.141 133 V CB -0.943 30.950 31.823 0.117 0.000 0.743 133 V HN 0.346 nan 8.190 nan 0.000 0.492 134 S N 1.659 117.386 115.700 0.044 0.000 2.370 134 S HA -0.063 4.408 4.470 0.001 0.000 0.226 134 S C 0.026 174.650 174.600 0.040 0.000 1.033 134 S CA 2.219 60.462 58.200 0.073 0.000 1.011 134 S CB -1.327 61.900 63.200 0.043 0.000 0.852 134 S HN 0.585 nan 8.310 nan 0.000 0.457 135 P HA -0.034 nan 4.420 nan 0.000 0.218 135 P C 1.163 178.460 177.300 -0.004 0.000 1.149 135 P CA 1.032 64.128 63.100 -0.007 0.000 0.817 135 P CB -0.010 31.677 31.700 -0.022 0.000 0.785 136 Q N -0.911 118.891 119.800 0.004 0.000 2.187 136 Q HA 0.012 4.352 4.340 0.001 0.000 0.199 136 Q C 2.101 178.113 176.000 0.020 0.000 0.957 136 Q CA 1.004 56.809 55.803 0.003 0.000 0.857 136 Q CB -1.025 27.713 28.738 -0.001 0.000 0.929 136 Q HN 0.239 nan 8.270 nan 0.000 0.453 137 L N -0.191 121.060 121.223 0.046 0.000 2.046 137 L HA -0.160 4.181 4.340 0.001 0.000 0.208 137 L C 2.248 179.146 176.870 0.047 0.000 1.077 137 L CA 1.298 56.177 54.840 0.065 0.000 0.747 137 L CB -0.303 41.817 42.059 0.101 0.000 0.896 137 L HN 0.172 nan 8.230 nan 0.000 0.432 138 R N 0.295 120.815 120.500 0.034 0.000 2.115 138 R HA -0.127 4.214 4.340 0.001 0.000 0.226 138 R C 1.499 177.797 176.300 -0.003 0.000 1.100 138 R CA 1.427 57.539 56.100 0.019 0.000 0.980 138 R CB -0.289 30.017 30.300 0.010 0.000 0.875 138 R HN 0.501 nan 8.270 nan 0.000 0.445 139 D N -1.089 119.300 120.400 -0.017 0.000 2.339 139 D HA 0.052 4.693 4.640 0.001 0.000 0.217 139 D C 1.079 177.366 176.300 -0.022 0.000 1.050 139 D CA 0.662 54.639 54.000 -0.038 0.000 0.856 139 D CB 0.328 41.091 40.800 -0.061 0.000 0.922 139 D HN 0.234 nan 8.370 nan 0.000 0.518 140 G N 0.275 109.074 108.800 -0.002 0.000 2.184 140 G HA2 -0.379 3.581 3.960 0.001 0.000 0.264 140 G HA3 -0.379 3.581 3.960 0.001 0.000 0.264 140 G C 1.193 176.094 174.900 0.002 0.000 0.975 140 G CA 1.107 46.211 45.100 0.007 0.000 0.642 140 G HN 0.609 nan 8.290 nan 0.000 0.536 141 T N -2.509 112.040 114.554 -0.009 0.000 3.023 141 T HA 0.423 4.774 4.350 0.001 0.000 0.266 141 T C 0.870 175.560 174.700 -0.017 0.000 1.093 141 T CA 1.268 63.358 62.100 -0.017 0.000 1.129 141 T CB 0.432 69.285 68.868 -0.025 0.000 0.899 141 T HN 0.798 nan 8.240 nan 0.000 0.491 142 L N 1.669 122.888 121.223 -0.007 0.000 2.325 142 L HA 0.467 4.808 4.340 0.001 0.000 0.281 142 L C 0.056 176.934 176.870 0.013 0.000 1.004 142 L CA -0.424 54.406 54.840 -0.017 0.000 0.823 142 L CB 1.843 43.898 42.059 -0.008 0.000 1.236 142 L HN -0.125 nan 8.230 nan 0.000 0.415 143 D N 4.197 124.591 120.400 -0.010 0.000 2.194 143 D HA 0.045 4.686 4.640 0.001 0.000 0.204 143 D C -0.164 176.280 176.300 0.241 0.000 0.964 143 D CA 1.461 55.514 54.000 0.089 0.000 0.846 143 D CB 0.183 41.051 40.800 0.112 0.000 0.962 143 D HN 0.385 nan 8.370 nan 0.000 0.490 144 F N -1.545 118.474 119.950 0.116 0.000 2.741 144 F HA 0.666 5.193 4.527 0.001 0.000 0.311 144 F C -1.839 174.060 175.800 0.165 0.000 1.149 144 F CA -1.772 56.293 58.000 0.108 0.000 0.930 144 F CB 1.155 40.189 39.000 0.057 0.000 1.312 144 F HN -0.194 nan 8.300 nan 0.000 0.450 145 A N 2.014 125.070 122.820 0.392 0.000 2.371 145 A HA 0.818 5.139 4.320 0.001 0.000 0.311 145 A C -1.636 176.165 177.584 0.362 0.000 1.068 145 A CA -0.875 51.351 52.037 0.314 0.000 0.744 145 A CB 1.392 20.521 19.000 0.214 0.000 1.239 145 A HN 0.846 nan 8.150 nan 0.000 0.435 146 L N 2.430 123.866 121.223 0.354 0.000 2.272 146 L HA 0.617 4.958 4.340 0.001 0.000 0.284 146 L C 0.231 177.225 176.870 0.206 0.000 1.045 146 L CA -0.136 54.871 54.840 0.280 0.000 0.842 146 L CB 1.052 43.289 42.059 0.296 0.000 1.224 146 L HN 0.769 nan 8.230 nan 0.000 0.430 147 T N 1.515 116.184 114.554 0.192 0.000 2.889 147 T HA 0.695 5.046 4.350 0.001 0.000 0.315 147 T C -0.578 174.224 174.700 0.170 0.000 1.291 147 T CA -0.298 61.907 62.100 0.175 0.000 1.028 147 T CB 1.642 70.636 68.868 0.210 0.000 1.235 147 T HN 0.539 nan 8.240 nan 0.000 0.491 148 A N 1.923 124.824 122.820 0.134 0.000 2.425 148 A HA 0.806 5.126 4.320 0.001 0.000 0.242 148 A C 0.514 178.180 177.584 0.136 0.000 1.077 148 A CA 0.260 52.362 52.037 0.108 0.000 0.781 148 A CB -0.388 18.638 19.000 0.044 0.000 1.020 148 A HN 1.800 nan 8.150 nan 0.000 0.494 149 A N 1.092 123.971 122.820 0.099 0.000 2.597 149 A HA 0.615 4.936 4.320 0.001 0.000 0.292 149 A C -1.052 176.469 177.584 -0.105 0.000 1.057 149 A CA -0.742 51.289 52.037 -0.009 0.000 0.674 149 A CB 0.659 19.496 19.000 -0.272 0.000 1.278 149 A HN 0.899 nan 8.150 nan 0.000 0.416 150 H N 1.848 120.957 119.070 0.065 0.000 2.594 150 H HA 0.222 4.779 4.556 0.001 0.000 0.304 150 H C 1.020 176.341 175.328 -0.011 0.000 1.068 150 H CA -0.052 56.037 56.048 0.068 0.000 1.308 150 H CB 1.798 31.600 29.762 0.066 0.000 1.409 150 H HN 0.917 nan 8.280 nan 0.000 0.460 151 K N 2.259 122.705 120.400 0.076 0.000 2.056 151 K HA -0.326 3.995 4.320 0.001 0.000 0.225 151 K C 0.970 177.615 176.600 0.076 0.000 1.053 151 K CA 2.051 58.346 56.287 0.013 0.000 0.966 151 K CB 0.002 32.640 32.500 0.231 0.000 0.735 151 K HN 0.583 nan 8.250 nan 0.000 0.455 152 H N -0.000 119.067 119.070 -0.004 0.000 2.491 152 H HA -0.033 4.524 4.556 0.001 0.000 0.290 152 H C 1.565 176.893 175.328 -0.000 0.000 1.050 152 H CA 1.379 57.423 56.048 -0.006 0.000 1.309 152 H CB -0.082 29.687 29.762 0.011 0.000 1.392 152 H HN 0.379 nan 8.280 nan 0.000 0.554 153 D N 0.102 120.590 120.400 0.146 0.000 2.162 153 D HA -0.007 4.634 4.640 0.001 0.000 0.203 153 D C 0.559 176.921 176.300 0.103 0.000 0.967 153 D CA 0.251 54.330 54.000 0.132 0.000 0.840 153 D CB -0.106 40.814 40.800 0.200 0.000 0.972 153 D HN 0.265 nan 8.370 nan 0.000 0.482 154 I N 2.468 123.040 120.570 0.003 0.000 2.826 154 I HA -0.111 4.060 4.170 0.001 0.000 0.295 154 I C 0.601 176.727 176.117 0.015 0.000 1.213 154 I CA 0.030 61.292 61.300 -0.063 0.000 1.436 154 I CB 0.245 38.056 38.000 -0.315 0.000 1.348 154 I HN -0.164 nan 8.210 nan 0.000 0.570 155 D N 4.037 124.505 120.400 0.112 0.000 2.506 155 D HA -0.087 4.554 4.640 0.001 0.000 0.234 155 D C 1.294 177.605 176.300 0.018 0.000 1.143 155 D CA 0.369 54.415 54.000 0.077 0.000 0.871 155 D CB 0.961 41.829 40.800 0.114 0.000 1.190 155 D HN 0.615 nan 8.370 nan 0.000 0.459 156 T N 0.441 114.998 114.554 0.005 0.000 2.881 156 T HA -0.167 4.184 4.350 0.001 0.000 0.270 156 T C 1.075 175.766 174.700 -0.015 0.000 1.068 156 T CA 1.339 63.425 62.100 -0.022 0.000 1.131 156 T CB 0.004 68.860 68.868 -0.019 0.000 0.871 156 T HN 0.459 nan 8.240 nan 0.000 0.479 157 D N 0.250 120.662 120.400 0.021 0.000 2.349 157 D HA 0.053 4.694 4.640 0.001 0.000 0.224 157 D C 0.617 176.961 176.300 0.073 0.000 1.029 157 D CA 0.013 54.043 54.000 0.051 0.000 0.879 157 D CB -0.309 40.525 40.800 0.057 0.000 0.906 157 D HN 0.418 nan 8.370 nan 0.000 0.528 158 L N 0.382 121.629 121.223 0.040 0.000 2.344 158 L HA 0.422 4.763 4.340 0.001 0.000 0.272 158 L C 0.270 177.133 176.870 -0.012 0.000 1.035 158 L CA -0.887 53.976 54.840 0.039 0.000 0.807 158 L CB 1.828 43.903 42.059 0.027 0.000 1.237 158 L HN -0.090 nan 8.230 nan 0.000 0.442 159 E N 1.331 121.545 120.200 0.024 0.000 2.195 159 E HA 0.680 5.031 4.350 0.001 0.000 0.271 159 E C -1.383 175.193 176.600 -0.040 0.000 0.923 159 E CA -0.763 55.634 56.400 -0.005 0.000 0.790 159 E CB 1.974 31.762 29.700 0.147 0.000 1.155 159 E HN 0.661 nan 8.360 nan 0.000 0.402 160 A N 4.793 127.558 122.820 -0.092 0.000 2.410 160 A HA 0.315 4.636 4.320 0.001 0.000 0.289 160 A C -1.090 176.535 177.584 0.067 0.000 1.200 160 A CA -0.806 51.161 52.037 -0.116 0.000 0.751 160 A CB 1.267 19.961 19.000 -0.510 0.000 1.161 160 A HN 0.540 nan 8.150 nan 0.000 0.459 161 Q N 2.421 122.319 119.800 0.163 0.000 2.290 161 Q HA 0.368 4.709 4.340 0.001 0.000 0.259 161 Q C -2.648 173.485 176.000 0.222 0.000 0.941 161 Q CA -2.034 53.868 55.803 0.166 0.000 0.912 161 Q CB 1.757 30.527 28.738 0.054 0.000 1.244 161 Q HN 0.422 nan 8.270 nan 0.000 0.441 162 P HA -0.029 nan 4.420 nan 0.000 0.268 162 P C 0.070 177.303 177.300 -0.112 0.000 1.204 162 P CA 0.010 63.016 63.100 -0.156 0.000 0.768 162 P CB 0.639 32.253 31.700 -0.143 0.000 0.842 163 L N 4.038 125.171 121.223 -0.151 0.000 2.586 163 L HA 0.463 4.804 4.340 0.001 0.000 0.204 163 L C -0.561 176.346 176.870 0.061 0.000 1.053 163 L CA 0.893 55.716 54.840 -0.028 0.000 0.856 163 L CB 0.042 42.106 42.059 0.008 0.000 1.192 163 L HN 0.282 nan 8.230 nan 0.000 0.484 164 Y N -0.650 119.555 120.300 -0.159 0.000 2.480 164 Y HA 0.548 5.099 4.550 0.001 0.000 0.329 164 Y C -1.547 174.268 175.900 -0.142 0.000 1.127 164 Y CA -1.486 56.545 58.100 -0.115 0.000 1.037 164 Y CB 1.478 39.895 38.460 -0.072 0.000 1.320 164 Y HN -0.282 nan 8.280 nan 0.000 0.446 165 V N 6.214 125.692 119.914 -0.728 0.000 2.348 165 V HA 0.388 4.509 4.120 0.001 0.000 0.270 165 V C 0.121 175.722 176.094 -0.823 0.000 1.037 165 V CA -0.173 61.776 62.300 -0.585 0.000 0.872 165 V CB 0.619 32.220 31.823 -0.369 0.000 1.002 165 V HN 0.819 nan 8.190 nan 0.000 0.464 166 S N 3.238 118.670 115.700 -0.446 0.000 2.655 166 S HA 0.519 4.989 4.470 0.001 0.000 0.265 166 S C -0.560 173.966 174.600 -0.124 0.000 1.240 166 S CA -0.657 57.415 58.200 -0.214 0.000 0.986 166 S CB 1.743 64.965 63.200 0.037 0.000 0.985 166 S HN 0.671 nan 8.310 nan 0.000 0.562 167 D N -0.301 120.088 120.400 -0.018 0.000 2.649 167 D HA 0.496 5.137 4.640 0.001 0.000 0.249 167 D C -1.370 174.947 176.300 0.028 0.000 1.112 167 D CA -0.540 53.459 54.000 -0.001 0.000 0.850 167 D CB 1.949 42.763 40.800 0.022 0.000 1.399 167 D HN 0.370 nan 8.370 nan 0.000 0.503 168 V N 3.651 123.579 119.914 0.023 0.000 2.427 168 V HA 0.530 4.651 4.120 0.001 0.000 0.286 168 V C 0.271 176.381 176.094 0.027 0.000 1.034 168 V CA -0.618 61.705 62.300 0.037 0.000 0.893 168 V CB 1.470 33.317 31.823 0.039 0.000 0.982 168 V HN 0.469 nan 8.190 nan 0.000 0.452 169 V N 3.354 123.282 119.914 0.023 0.000 3.001 169 V HA 0.679 4.800 4.120 0.001 0.000 0.314 169 V C -0.521 175.572 176.094 -0.001 0.000 1.099 169 V CA -0.949 61.334 62.300 -0.028 0.000 0.989 169 V CB 2.187 33.928 31.823 -0.136 0.000 1.040 169 V HN 0.628 nan 8.190 nan 0.000 0.434 170 I N 2.156 122.719 120.570 -0.011 0.000 2.359 170 I HA 0.615 4.786 4.170 0.001 0.000 0.294 170 I C -0.721 175.353 176.117 -0.072 0.000 0.987 170 I CA -0.717 60.619 61.300 0.060 0.000 1.225 170 I CB 1.882 39.981 38.000 0.165 0.000 1.366 170 I HN 0.452 nan 8.210 nan 0.000 0.466 171 V N 4.917 124.800 119.914 -0.052 0.000 2.656 171 V HA 0.819 4.940 4.120 0.001 0.000 0.307 171 V C 0.254 176.272 176.094 -0.126 0.000 1.051 171 V CA -0.422 61.815 62.300 -0.105 0.000 0.893 171 V CB 1.790 33.611 31.823 -0.003 0.000 0.999 171 V HN 0.925 nan 8.190 nan 0.000 0.426 172 G N 2.475 111.189 108.800 -0.144 0.000 2.798 172 G HA2 0.619 4.580 3.960 0.001 0.000 0.286 172 G HA3 0.619 4.580 3.960 0.001 0.000 0.286 172 G C -0.922 173.972 174.900 -0.010 0.000 1.389 172 G CA -0.788 44.208 45.100 -0.173 0.000 0.894 172 G HN 0.790 nan 8.290 nan 0.000 0.488 173 Q N -0.609 119.226 119.800 0.059 0.000 2.474 173 Q HA 0.231 4.572 4.340 0.001 0.000 0.256 173 Q C 1.496 177.543 176.000 0.079 0.000 1.048 173 Q CA 0.012 55.850 55.803 0.058 0.000 0.922 173 Q CB 1.083 29.845 28.738 0.040 0.000 1.288 173 Q HN 0.662 nan 8.270 nan 0.000 0.484 174 R N 1.078 121.614 120.500 0.059 0.000 2.139 174 R HA -0.228 4.113 4.340 0.001 0.000 0.243 174 R C 0.880 177.216 176.300 0.059 0.000 1.145 174 R CA 2.122 58.259 56.100 0.062 0.000 0.976 174 R CB 0.147 30.477 30.300 0.049 0.000 0.866 174 R HN 0.844 nan 8.270 nan 0.000 0.449 175 Q N -0.322 119.509 119.800 0.051 0.000 2.186 175 Q HA 0.063 4.404 4.340 0.001 0.000 0.241 175 Q C -0.807 175.211 176.000 0.031 0.000 0.849 175 Q CA -0.377 55.445 55.803 0.033 0.000 1.053 175 Q CB 0.595 29.339 28.738 0.010 0.000 1.146 175 Q HN 0.348 nan 8.270 nan 0.000 0.475 176 H N 1.121 120.176 119.070 -0.025 0.000 2.972 176 H HA -0.023 4.534 4.556 0.001 0.000 0.343 176 H C -1.703 173.604 175.328 -0.036 0.000 1.054 176 H CA -0.795 55.229 56.048 -0.041 0.000 1.412 176 H CB 1.180 30.908 29.762 -0.057 0.000 1.385 176 H HN 0.043 nan 8.280 nan 0.000 0.600 177 P HA -0.167 nan 4.420 nan 0.000 0.217 177 P C 1.046 178.388 177.300 0.071 0.000 1.151 177 P CA 1.398 64.439 63.100 -0.098 0.000 0.849 177 P CB 0.262 31.845 31.700 -0.195 0.000 0.787 178 M N -2.161 117.619 119.600 0.301 0.000 2.549 178 M HA 0.267 4.747 4.480 0.001 0.000 0.273 178 M C 1.449 177.814 176.300 0.108 0.000 1.213 178 M CA -0.598 54.815 55.300 0.187 0.000 0.976 178 M CB -1.151 31.542 32.600 0.154 0.000 1.457 178 M HN -0.143 nan 8.290 nan 0.000 0.485 179 A N 1.298 124.192 122.820 0.123 0.000 1.978 179 A HA -0.137 4.184 4.320 0.001 0.000 0.220 179 A C 1.665 179.261 177.584 0.020 0.000 1.170 179 A CA 1.553 53.622 52.037 0.053 0.000 0.636 179 A CB -0.372 18.670 19.000 0.069 0.000 0.810 179 A HN 0.522 nan 8.150 nan 0.000 0.448 180 N N -0.097 118.618 118.700 0.025 0.000 2.268 180 N HA 0.284 5.025 4.740 0.001 0.000 0.204 180 N C 0.293 175.807 175.510 0.006 0.000 1.124 180 N CA 0.652 53.710 53.050 0.013 0.000 0.838 180 N CB 0.032 38.528 38.487 0.015 0.000 0.994 180 N HN 0.458 nan 8.380 nan 0.000 0.489 181 A N 0.606 123.429 122.820 0.005 0.000 2.445 181 A HA 0.313 4.634 4.320 0.001 0.000 0.242 181 A C 1.265 178.841 177.584 -0.014 0.000 1.075 181 A CA 0.190 52.226 52.037 -0.001 0.000 0.777 181 A CB 0.253 19.255 19.000 0.003 0.000 1.013 181 A HN 0.299 nan 8.150 nan 0.000 0.493 182 T N -1.314 113.229 114.554 -0.019 0.000 3.043 182 T HA 0.316 4.666 4.350 0.001 0.000 0.272 182 T C 0.395 175.066 174.700 -0.048 0.000 0.990 182 T CA -0.298 61.785 62.100 -0.028 0.000 0.897 182 T CB 0.163 69.020 68.868 -0.019 0.000 1.111 182 T HN 0.537 nan 8.240 nan 0.000 0.529 183 R N 0.632 121.098 120.500 -0.057 0.000 2.621 183 R HA 0.512 4.853 4.340 0.001 0.000 0.292 183 R C 0.357 176.579 176.300 -0.129 0.000 0.969 183 R CA -0.968 55.072 56.100 -0.101 0.000 0.887 183 R CB 1.832 32.085 30.300 -0.078 0.000 1.180 183 R HN 0.044 nan 8.270 nan 0.000 0.450 184 L N 2.905 123.984 121.223 -0.241 0.000 2.079 184 L HA -0.169 4.172 4.340 0.001 0.000 0.210 184 L C 2.007 178.719 176.870 -0.264 0.000 1.081 184 L CA 2.371 57.049 54.840 -0.270 0.000 0.752 184 L CB -0.458 41.286 42.059 -0.524 0.000 0.896 184 L HN 0.899 nan 8.230 nan 0.000 0.433 185 A N -1.001 121.675 122.820 -0.239 0.000 1.986 185 A HA -0.258 4.062 4.320 0.001 0.000 0.220 185 A C 2.121 179.658 177.584 -0.078 0.000 1.171 185 A CA 1.913 53.845 52.037 -0.175 0.000 0.640 185 A CB -0.613 18.324 19.000 -0.106 0.000 0.811 185 A HN 0.635 nan 8.150 nan 0.000 0.451 186 E N -0.456 119.718 120.200 -0.044 0.000 2.338 186 E HA -0.040 4.311 4.350 0.001 0.000 0.197 186 E C 1.118 177.752 176.600 0.056 0.000 1.007 186 E CA 0.548 56.952 56.400 0.006 0.000 0.849 186 E CB -0.160 29.541 29.700 0.002 0.000 0.774 186 E HN 0.667 nan 8.360 nan 0.000 0.506 187 L N 0.389 121.670 121.223 0.096 0.000 2.607 187 L HA 0.059 4.400 4.340 0.001 0.000 0.228 187 L C 1.929 179.046 176.870 0.413 0.000 1.123 187 L CA 0.020 55.006 54.840 0.243 0.000 0.890 187 L CB -0.060 42.235 42.059 0.393 0.000 1.103 187 L HN 0.053 nan 8.230 nan 0.000 0.468 188 Q N 0.577 120.532 119.800 0.258 0.000 2.197 188 Q HA -0.191 4.149 4.340 0.001 0.000 0.207 188 Q C 1.298 177.539 176.000 0.402 0.000 0.984 188 Q CA 1.335 57.355 55.803 0.362 0.000 0.869 188 Q CB 0.162 28.989 28.738 0.149 0.000 0.906 188 Q HN 0.467 nan 8.270 nan 0.000 0.426 189 E N -0.747 119.605 120.200 0.253 0.000 2.474 189 E HA 0.047 4.398 4.350 0.001 0.000 0.195 189 E C 0.407 177.097 176.600 0.151 0.000 1.039 189 E CA -0.010 56.499 56.400 0.180 0.000 0.881 189 E CB 0.179 29.944 29.700 0.107 0.000 0.970 189 E HN 0.248 nan 8.360 nan 0.000 0.486 190 C N 1.565 120.966 119.300 0.168 0.000 2.656 190 C HA 0.278 4.739 4.460 0.001 0.000 0.391 190 C C 1.062 176.017 174.990 -0.058 0.000 1.300 190 C CA -0.425 58.590 59.018 -0.005 0.000 2.302 190 C CB 0.025 27.663 27.740 -0.170 0.000 2.655 190 C HN 0.192 nan 8.230 nan 0.000 0.656 191 R N 0.056 120.453 120.500 -0.171 0.000 2.474 191 R HA 0.407 4.748 4.340 0.001 0.000 0.295 191 R C -1.504 174.605 176.300 -0.319 0.000 0.980 191 R CA -0.105 55.923 56.100 -0.120 0.000 0.934 191 R CB 0.993 31.253 30.300 -0.068 0.000 1.101 191 R HN 0.683 nan 8.270 nan 0.000 0.469 192 W N 0.758 122.036 121.300 -0.036 0.000 2.632 192 W HA 0.509 5.169 4.660 0.001 0.000 0.328 192 W C -0.425 176.077 176.519 -0.028 0.000 1.044 192 W CA -0.675 56.682 57.345 0.020 0.000 1.225 192 W CB 1.762 31.319 29.460 0.162 0.000 1.396 192 W HN 0.553 nan 8.180 nan 0.000 0.499 193 A N 3.729 126.696 122.820 0.245 0.000 2.343 193 A HA 0.480 4.801 4.320 0.001 0.000 0.305 193 A C -1.011 176.792 177.584 0.365 0.000 1.308 193 A CA -0.459 51.686 52.037 0.180 0.000 0.949 193 A CB -0.356 18.695 19.000 0.086 0.000 1.148 193 A HN 0.430 nan 8.150 nan 0.000 0.545 194 F N 2.739 122.725 119.950 0.061 0.000 2.502 194 F HA 0.234 4.761 4.527 0.001 0.000 0.371 194 F C 1.314 177.093 175.800 -0.035 0.000 1.083 194 F CA -0.434 57.575 58.000 0.013 0.000 1.174 194 F CB 0.493 39.482 39.000 -0.019 0.000 1.096 194 F HN 0.614 nan 8.300 nan 0.000 0.545 195 S N 1.502 117.270 115.700 0.114 0.000 2.687 195 S HA 0.589 5.060 4.470 0.001 0.000 0.283 195 S C -0.030 174.536 174.600 -0.058 0.000 1.170 195 S CA -1.009 57.154 58.200 -0.061 0.000 1.008 195 S CB 1.299 64.493 63.200 -0.009 0.000 1.026 195 S HN 0.394 nan 8.310 nan 0.000 0.541 196 S N 0.747 116.336 115.700 -0.186 0.000 2.572 196 S HA 0.642 5.112 4.470 0.001 0.000 0.279 196 S C 0.074 174.790 174.600 0.193 0.000 1.341 196 S CA -0.159 58.048 58.200 0.011 0.000 1.043 196 S CB 0.449 63.653 63.200 0.007 0.000 0.887 196 S HN 1.217 nan 8.310 nan 0.000 0.516 197 A N 3.207 126.110 122.820 0.138 0.000 2.604 197 A HA 0.692 5.013 4.320 0.001 0.000 0.295 197 A C -2.590 175.077 177.584 0.139 0.000 1.067 197 A CA -1.366 50.760 52.037 0.150 0.000 0.683 197 A CB 0.503 19.564 19.000 0.103 0.000 1.281 197 A HN 0.482 nan 8.150 nan 0.000 0.407 198 P HA -0.140 nan 4.420 nan 0.000 0.216 198 P C 1.018 178.413 177.300 0.158 0.000 1.150 198 P CA 1.364 64.590 63.100 0.210 0.000 0.843 198 P CB 0.137 32.026 31.700 0.316 0.000 0.787 199 R N -1.115 119.475 120.500 0.151 0.000 2.320 199 R HA 0.358 4.699 4.340 0.001 0.000 0.211 199 R C 0.718 177.031 176.300 0.021 0.000 0.931 199 R CA 0.365 56.507 56.100 0.070 0.000 1.071 199 R CB -0.218 30.100 30.300 0.030 0.000 1.025 199 R HN 0.216 nan 8.270 nan 0.000 0.495 200 G N 1.078 109.895 108.800 0.028 0.000 2.497 200 G HA2 -0.140 3.821 3.960 0.001 0.000 0.686 200 G HA3 -0.140 3.821 3.960 0.001 0.000 0.686 200 G C -2.967 171.926 174.900 -0.010 0.000 1.288 200 G CA -1.411 43.694 45.100 0.008 0.000 0.899 200 G HN -0.138 nan 8.290 nan 0.000 0.608 201 P HA 0.378 nan 4.420 nan 0.000 0.264 201 P C 1.154 178.375 177.300 -0.132 0.000 1.193 201 P CA 1.943 65.052 63.100 0.015 0.000 0.763 201 P CB 0.773 32.540 31.700 0.111 0.000 0.810 202 G N 2.723 111.342 108.800 -0.302 0.000 2.184 202 G HA2 -0.348 3.613 3.960 0.001 0.000 0.264 202 G HA3 -0.348 3.613 3.960 0.001 0.000 0.264 202 G C 1.180 175.662 174.900 -0.695 0.000 0.975 202 G CA 0.482 45.002 45.100 -0.965 0.000 0.642 202 G HN 0.684 nan 8.290 nan 0.000 0.536 203 A N -0.034 122.587 122.820 -0.332 0.000 1.940 203 A HA 0.149 4.470 4.320 0.001 0.000 0.219 203 A C 2.361 179.833 177.584 -0.187 0.000 1.176 203 A CA 1.925 53.833 52.037 -0.215 0.000 0.631 203 A CB -0.312 18.640 19.000 -0.079 0.000 0.814 203 A HN 0.815 nan 8.150 nan 0.000 0.446 204 I N -1.171 119.308 120.570 -0.151 0.000 2.163 204 I HA -0.202 3.969 4.170 0.001 0.000 0.240 204 I C 2.326 178.341 176.117 -0.170 0.000 1.081 204 I CA 1.242 62.484 61.300 -0.096 0.000 1.353 204 I CB -0.249 37.735 38.000 -0.027 0.000 1.054 204 I HN 0.336 nan 8.210 nan 0.000 0.407 205 I N 0.960 121.332 120.570 -0.329 0.000 2.315 205 I HA -0.226 3.945 4.170 0.001 0.000 0.248 205 I C 2.597 178.435 176.117 -0.465 0.000 1.117 205 I CA 1.560 62.566 61.300 -0.490 0.000 1.404 205 I CB -0.428 37.019 38.000 -0.921 0.000 1.071 205 I HN 0.052 nan 8.210 nan 0.000 0.419 206 R N 0.181 120.384 120.500 -0.494 0.000 2.081 206 R HA -0.146 4.195 4.340 0.001 0.000 0.235 206 R C 1.984 178.215 176.300 -0.116 0.000 1.131 206 R CA 1.628 57.533 56.100 -0.324 0.000 0.960 206 R CB -0.547 29.561 30.300 -0.320 0.000 0.856 206 R HN 0.429 nan 8.270 nan 0.000 0.436 207 N N 0.374 119.011 118.700 -0.104 0.000 2.270 207 N HA -0.063 4.677 4.740 0.001 0.000 0.181 207 N C 1.569 177.100 175.510 0.035 0.000 1.016 207 N CA 1.186 54.216 53.050 -0.034 0.000 0.870 207 N CB -0.071 38.388 38.487 -0.046 0.000 0.979 207 N HN 0.214 nan 8.380 nan 0.000 0.431 208 A N 0.644 123.506 122.820 0.069 0.000 1.873 208 A HA -0.050 4.271 4.320 0.001 0.000 0.215 208 A C 1.941 179.712 177.584 0.313 0.000 1.186 208 A CA 0.792 52.949 52.037 0.200 0.000 0.616 208 A CB -0.800 18.302 19.000 0.170 0.000 0.823 208 A HN 0.089 nan 8.150 nan 0.000 0.442 209 F N 0.484 120.419 119.950 -0.024 0.000 2.095 209 F HA -0.179 4.349 4.527 0.001 0.000 0.298 209 F C 2.829 178.653 175.800 0.041 0.000 1.104 209 F CA 0.769 58.770 58.000 0.002 0.000 1.232 209 F CB -0.884 38.068 39.000 -0.079 0.000 0.987 209 F HN 0.271 nan 8.300 nan 0.000 0.475 210 A N 0.063 122.992 122.820 0.183 0.000 1.865 210 A HA -0.235 4.086 4.320 0.001 0.000 0.217 210 A C 2.364 179.969 177.584 0.036 0.000 1.191 210 A CA 1.964 54.051 52.037 0.083 0.000 0.623 210 A CB -0.775 18.245 19.000 0.033 0.000 0.826 210 A HN 0.343 nan 8.150 nan 0.000 0.444 211 R N -2.170 118.337 120.500 0.011 0.000 2.120 211 R HA -0.109 4.231 4.340 0.001 0.000 0.234 211 R C 1.231 177.405 176.300 -0.211 0.000 1.123 211 R CA 1.425 57.458 56.100 -0.111 0.000 0.975 211 R CB -0.332 29.868 30.300 -0.168 0.000 0.866 211 R HN 0.679 nan 8.270 nan 0.000 0.446 212 Y N -0.265 120.008 120.300 -0.045 0.000 2.471 212 Y HA 0.151 4.702 4.550 0.001 0.000 0.286 212 Y C 1.433 177.285 175.900 -0.079 0.000 1.188 212 Y CA 0.560 58.616 58.100 -0.074 0.000 1.286 212 Y CB 0.515 38.904 38.460 -0.119 0.000 1.072 212 Y HN 0.260 nan 8.280 nan 0.000 0.517 213 G N 0.354 109.174 108.800 0.034 0.000 2.143 213 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 213 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 213 G C -0.073 174.838 174.900 0.017 0.000 0.991 213 G CA 0.040 45.149 45.100 0.016 0.000 0.689 213 G HN 0.275 nan 8.290 nan 0.000 0.522 214 L N 0.221 121.453 121.223 0.016 0.000 2.375 214 L HA 0.561 4.902 4.340 0.001 0.000 0.268 214 L C -1.285 175.650 176.870 0.108 0.000 1.058 214 L CA -2.410 52.428 54.840 -0.003 0.000 0.803 214 L CB 0.827 42.742 42.059 -0.240 0.000 1.212 214 L HN -0.070 nan 8.230 nan 0.000 0.451 215 P HA 0.072 nan 4.420 nan 0.000 0.275 215 P C -0.731 176.731 177.300 0.270 0.000 1.270 215 P CA -0.590 62.614 63.100 0.172 0.000 0.791 215 P CB 0.327 32.117 31.700 0.150 0.000 1.089 216 E N 0.980 121.283 120.200 0.170 0.000 2.442 216 E HA 0.046 4.396 4.350 0.001 0.000 0.262 216 E C -1.822 174.832 176.600 0.090 0.000 1.004 216 E CA -0.878 55.590 56.400 0.112 0.000 0.928 216 E CB -0.582 29.162 29.700 0.073 0.000 0.937 216 E HN 0.352 nan 8.360 nan 0.000 0.446 217 P HA 0.074 nan 4.420 nan 0.000 0.272 217 P C -0.659 176.651 177.300 0.017 0.000 1.223 217 P CA -0.068 62.765 63.100 -0.445 0.000 0.784 217 P CB 0.638 31.532 31.700 -1.344 0.000 0.923 218 K N 1.743 122.257 120.400 0.190 0.000 2.349 218 K HA 0.210 4.530 4.320 0.001 0.000 0.288 218 K C 0.052 176.703 176.600 0.085 0.000 1.058 218 K CA -0.727 55.649 56.287 0.149 0.000 0.953 218 K CB 0.169 32.765 32.500 0.161 0.000 0.997 218 K HN 0.322 nan 8.250 nan 0.000 0.477 219 L N 3.676 124.808 121.223 -0.151 0.000 2.361 219 L HA 0.153 4.493 4.340 0.001 0.000 0.278 219 L C 0.937 177.645 176.870 -0.269 0.000 1.113 219 L CA 0.737 55.274 54.840 -0.503 0.000 0.849 219 L CB 0.723 42.400 42.059 -0.636 0.000 1.155 219 L HN 0.784 nan 8.230 nan 0.000 0.452 220 G N 5.537 114.201 108.800 -0.226 0.000 2.497 220 G HA2 0.312 4.273 3.960 0.001 0.000 0.210 220 G HA3 0.312 4.273 3.960 0.001 0.000 0.210 220 G C -0.110 174.702 174.900 -0.147 0.000 1.177 220 G CA 0.856 45.878 45.100 -0.131 0.000 0.822 220 G HN 0.664 nan 8.290 nan 0.000 0.550 221 L N -3.067 118.053 121.223 -0.172 0.000 2.838 221 L HA 0.757 5.097 4.340 0.001 0.000 0.266 221 L C -1.243 175.549 176.870 -0.131 0.000 1.040 221 L CA -1.386 53.370 54.840 -0.140 0.000 0.906 221 L CB 1.699 43.712 42.059 -0.077 0.000 1.501 221 L HN -0.161 nan 8.230 nan 0.000 0.407 222 V N 0.440 120.309 119.914 -0.075 0.000 2.370 222 V HA 0.534 4.654 4.120 0.001 0.000 0.283 222 V C -0.545 175.539 176.094 -0.016 0.000 1.023 222 V CA -0.283 62.016 62.300 -0.001 0.000 0.857 222 V CB 1.288 33.122 31.823 0.018 0.000 0.985 222 V HN 0.945 nan 8.190 nan 0.000 0.443 223 C N 4.804 124.092 119.300 -0.019 0.000 2.335 223 C HA 0.449 4.910 4.460 0.001 0.000 0.318 223 C C 1.257 176.160 174.990 -0.146 0.000 1.150 223 C CA -0.393 58.582 59.018 -0.071 0.000 1.466 223 C CB -0.025 27.674 27.740 -0.069 0.000 2.024 223 C HN 1.048 nan 8.230 nan 0.000 0.429 224 E N 1.814 121.939 120.200 -0.125 0.000 2.358 224 E HA -0.034 4.317 4.350 0.001 0.000 0.195 224 E C 0.831 177.291 176.600 -0.234 0.000 1.010 224 E CA 0.329 56.630 56.400 -0.165 0.000 0.856 224 E CB 0.321 29.976 29.700 -0.074 0.000 0.795 224 E HN 0.640 nan 8.360 nan 0.000 0.504 225 S N -0.048 115.544 115.700 -0.179 0.000 2.411 225 S HA 0.114 4.584 4.470 0.001 0.000 0.294 225 S C 0.409 174.924 174.600 -0.142 0.000 1.115 225 S CA -0.578 57.560 58.200 -0.103 0.000 1.071 225 S CB 0.066 63.245 63.200 -0.034 0.000 0.967 225 S HN 0.052 nan 8.310 nan 0.000 0.488 226 F N 3.822 123.801 119.950 0.048 0.000 2.365 226 F HA 0.038 4.566 4.527 0.001 0.000 0.300 226 F C 1.754 177.589 175.800 0.058 0.000 1.090 226 F CA 0.377 58.411 58.000 0.056 0.000 1.408 226 F CB -0.291 38.746 39.000 0.061 0.000 1.060 226 F HN 0.577 nan 8.300 nan 0.000 0.534 227 L N 0.462 121.803 121.223 0.197 0.000 2.046 227 L HA -0.078 4.263 4.340 0.001 0.000 0.208 227 L C 2.323 179.265 176.870 0.120 0.000 1.077 227 L CA 2.028 56.957 54.840 0.148 0.000 0.747 227 L CB -0.975 41.149 42.059 0.108 0.000 0.896 227 L HN 0.023 nan 8.230 nan 0.000 0.432 228 A N -1.085 121.775 122.820 0.067 0.000 2.067 228 A HA -0.055 4.265 4.320 0.001 0.000 0.217 228 A C 2.142 179.719 177.584 -0.013 0.000 1.156 228 A CA 1.184 53.236 52.037 0.024 0.000 0.683 228 A CB -0.784 18.214 19.000 -0.004 0.000 0.808 228 A HN 0.472 nan 8.150 nan 0.000 0.455 229 L N 0.576 121.808 121.223 0.015 0.000 2.012 229 L HA -0.052 4.289 4.340 0.001 0.000 0.210 229 L C -0.790 176.069 176.870 -0.018 0.000 1.073 229 L CA 2.394 57.236 54.840 0.003 0.000 0.748 229 L CB -1.087 40.996 42.059 0.041 0.000 0.891 229 L HN 0.153 nan 8.230 nan 0.000 0.431 230 P HA -0.080 nan 4.420 nan 0.000 0.216 230 P C 1.604 178.696 177.300 -0.347 0.000 1.153 230 P CA 1.743 64.832 63.100 -0.019 0.000 0.848 230 P CB -0.373 31.415 31.700 0.146 0.000 0.787 231 G N -0.344 108.005 108.800 -0.751 0.000 2.422 231 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 231 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 231 G C 1.617 176.195 174.900 -0.537 0.000 1.146 231 G CA 0.600 44.809 45.100 -1.485 0.000 0.769 231 G HN 0.143 nan 8.290 nan 0.000 0.547 232 V N 0.488 120.238 119.914 -0.273 0.000 2.343 232 V HA -0.170 3.951 4.120 0.001 0.000 0.247 232 V C 3.012 179.052 176.094 -0.090 0.000 1.051 232 V CA 1.520 63.748 62.300 -0.120 0.000 1.036 232 V CB -0.327 31.450 31.823 -0.076 0.000 0.654 232 V HN 0.256 nan 8.190 nan 0.000 0.451 233 V N 0.221 120.074 119.914 -0.102 0.000 2.358 233 V HA -0.204 3.917 4.120 0.001 0.000 0.246 233 V C 2.678 178.722 176.094 -0.083 0.000 1.047 233 V CA 1.835 64.097 62.300 -0.064 0.000 1.035 233 V CB -1.042 30.762 31.823 -0.031 0.000 0.658 233 V HN 0.556 nan 8.190 nan 0.000 0.452 234 A N -1.321 121.395 122.820 -0.174 0.000 2.019 234 A HA -0.205 4.116 4.320 0.001 0.000 0.219 234 A C 1.812 179.204 177.584 -0.319 0.000 1.164 234 A CA 1.473 53.373 52.037 -0.229 0.000 0.644 234 A CB -0.525 18.298 19.000 -0.295 0.000 0.805 234 A HN 0.688 nan 8.150 nan 0.000 0.449 235 H N -0.689 118.339 119.070 -0.071 0.000 2.487 235 H HA 0.287 4.844 4.556 0.001 0.000 0.290 235 H C 0.199 175.507 175.328 -0.033 0.000 1.081 235 H CA 0.644 56.671 56.048 -0.034 0.000 1.116 235 H CB 0.005 29.743 29.762 -0.041 0.000 1.560 235 H HN 0.636 nan 8.280 nan 0.000 0.548 236 S N -1.088 114.631 115.700 0.031 0.000 2.819 236 S HA 0.231 4.702 4.470 0.001 0.000 0.299 236 S C -0.201 174.403 174.600 0.007 0.000 1.192 236 S CA -0.813 57.395 58.200 0.013 0.000 0.847 236 S CB 2.074 65.275 63.200 0.000 0.000 1.224 236 S HN -0.087 nan 8.310 nan 0.000 0.537 237 D N 0.464 120.858 120.400 -0.010 0.000 2.388 237 D HA 0.389 5.030 4.640 0.001 0.000 0.221 237 D C -0.145 176.205 176.300 0.083 0.000 1.133 237 D CA -0.065 53.938 54.000 0.004 0.000 0.831 237 D CB -0.194 40.517 40.800 -0.148 0.000 0.962 237 D HN 0.411 nan 8.370 nan 0.000 0.502 238 L N 0.938 122.160 121.223 -0.002 0.000 2.453 238 L HA 0.174 4.515 4.340 0.001 0.000 0.272 238 L C 0.546 177.316 176.870 -0.167 0.000 1.182 238 L CA -0.057 54.733 54.840 -0.083 0.000 0.858 238 L CB 0.751 42.776 42.059 -0.056 0.000 1.120 238 L HN -0.212 nan 8.230 nan 0.000 0.474 239 L N 2.200 123.173 121.223 -0.418 0.000 2.360 239 L HA 0.612 4.953 4.340 0.001 0.000 0.271 239 L C 0.225 177.009 176.870 -0.143 0.000 1.057 239 L CA -0.190 54.320 54.840 -0.549 0.000 0.803 239 L CB 1.772 43.075 42.059 -1.260 0.000 1.207 239 L HN 0.589 nan 8.230 nan 0.000 0.445 240 T N -0.459 114.154 114.554 0.098 0.000 2.812 240 T HA 0.507 4.857 4.350 0.001 0.000 0.294 240 T C -0.852 174.071 174.700 0.372 0.000 1.159 240 T CA -0.422 61.892 62.100 0.356 0.000 1.008 240 T CB 1.851 70.846 68.868 0.211 0.000 1.289 240 T HN 0.747 nan 8.240 nan 0.000 0.514 241 T N 1.037 115.775 114.554 0.306 0.000 2.859 241 T HA 0.769 5.120 4.350 0.001 0.000 0.281 241 T C -0.136 174.696 174.700 0.221 0.000 1.005 241 T CA -0.822 61.403 62.100 0.209 0.000 1.025 241 T CB 0.857 69.801 68.868 0.126 0.000 0.977 241 T HN 0.845 nan 8.240 nan 0.000 0.458 242 M N 0.317 120.028 119.600 0.185 0.000 2.569 242 M HA 0.670 5.151 4.480 0.001 0.000 0.279 242 M C -3.250 173.123 176.300 0.121 0.000 1.253 242 M CA -2.479 52.948 55.300 0.212 0.000 0.867 242 M CB 1.695 34.447 32.600 0.253 0.000 1.727 242 M HN 0.191 nan 8.290 nan 0.000 0.467 243 P HA 0.118 nan 4.420 nan 0.000 0.266 243 P C -0.089 177.271 177.300 0.100 0.000 1.195 243 P CA -0.050 63.076 63.100 0.043 0.000 0.768 243 P CB 0.575 32.255 31.700 -0.034 0.000 0.838 244 R N 2.075 122.643 120.500 0.114 0.000 2.105 244 R HA -0.159 4.182 4.340 0.001 0.000 0.239 244 R C 1.381 177.784 176.300 0.171 0.000 1.135 244 R CA 2.173 58.373 56.100 0.166 0.000 0.967 244 R CB -0.817 29.566 30.300 0.137 0.000 0.861 244 R HN 0.410 nan 8.270 nan 0.000 0.442 245 T N 1.632 116.255 114.554 0.114 0.000 2.699 245 T HA -0.193 4.157 4.350 0.001 0.000 0.268 245 T C 1.629 176.362 174.700 0.055 0.000 1.036 245 T CA 1.456 63.596 62.100 0.067 0.000 1.147 245 T CB -0.253 68.630 68.868 0.026 0.000 0.862 245 T HN 0.192 nan 8.240 nan 0.000 0.446 246 L N 0.278 121.539 121.223 0.064 0.000 2.093 246 L HA 0.003 4.343 4.340 0.001 0.000 0.208 246 L C 2.138 179.086 176.870 0.131 0.000 1.085 246 L CA 1.573 56.461 54.840 0.081 0.000 0.755 246 L CB -0.899 41.205 42.059 0.075 0.000 0.904 246 L HN 0.300 nan 8.230 nan 0.000 0.435 247 Y N 0.779 121.115 120.300 0.059 0.000 2.165 247 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 247 Y C 2.290 178.224 175.900 0.055 0.000 1.155 247 Y CA 2.233 60.372 58.100 0.064 0.000 1.164 247 Y CB -0.226 38.269 38.460 0.058 0.000 0.978 247 Y HN 0.419 nan 8.280 nan 0.000 0.513 248 E N -0.122 120.012 120.200 -0.111 0.000 2.216 248 E HA -0.026 4.324 4.350 0.001 0.000 0.192 248 E C 0.358 176.886 176.600 -0.121 0.000 0.988 248 E CA 0.508 56.801 56.400 -0.178 0.000 0.834 248 E CB 0.075 29.753 29.700 -0.037 0.000 0.772 248 E HN 0.344 nan 8.360 nan 0.000 0.479 249 R N 1.544 122.012 120.500 -0.054 0.000 2.494 249 R HA 0.226 4.567 4.340 0.001 0.000 0.284 249 R C -0.999 175.306 176.300 0.008 0.000 1.525 249 R CA -0.334 55.749 56.100 -0.027 0.000 1.460 249 R CB 0.316 30.608 30.300 -0.014 0.000 1.134 249 R HN 0.149 nan 8.270 nan 0.000 0.592 250 N N -1.434 117.271 118.700 0.009 0.000 2.934 250 N HA 0.313 5.054 4.740 0.001 0.000 0.253 250 N C -0.078 175.461 175.510 0.049 0.000 1.466 250 N CA -0.901 52.196 53.050 0.078 0.000 0.858 250 N CB 1.056 39.635 38.487 0.154 0.000 1.459 250 N HN 0.022 nan 8.380 nan 0.000 0.532 251 A N -0.788 122.076 122.820 0.075 0.000 2.206 251 A HA 0.249 4.570 4.320 0.001 0.000 0.211 251 A C 0.037 177.371 177.584 -0.417 0.000 1.158 251 A CA 0.431 52.358 52.037 -0.183 0.000 0.761 251 A CB -0.875 17.948 19.000 -0.295 0.000 0.801 251 A HN 0.560 nan 8.150 nan 0.000 0.473 252 F N -0.849 119.100 119.950 -0.001 0.000 2.764 252 F HA 0.261 4.789 4.527 0.001 0.000 0.310 252 F C 1.439 177.220 175.800 -0.032 0.000 1.124 252 F CA -0.458 57.537 58.000 -0.009 0.000 1.252 252 F CB 0.378 39.380 39.000 0.003 0.000 1.010 252 F HN -0.007 nan 8.300 nan 0.000 0.518 253 K N 0.465 120.892 120.400 0.045 0.000 2.059 253 K HA -0.213 4.108 4.320 0.001 0.000 0.212 253 K C 1.135 177.729 176.600 -0.010 0.000 1.050 253 K CA 2.034 58.298 56.287 -0.038 0.000 0.927 253 K CB -0.149 32.287 32.500 -0.107 0.000 0.714 253 K HN 0.118 nan 8.250 nan 0.000 0.447 254 D N 0.438 120.835 120.400 -0.005 0.000 2.309 254 D HA -0.112 4.529 4.640 0.001 0.000 0.212 254 D C 1.098 177.417 176.300 0.030 0.000 0.968 254 D CA 1.056 55.060 54.000 0.006 0.000 0.882 254 D CB 0.098 40.894 40.800 -0.008 0.000 0.918 254 D HN 0.335 nan 8.370 nan 0.000 0.503 255 Q N -0.648 119.185 119.800 0.055 0.000 2.219 255 Q HA 0.295 4.635 4.340 0.001 0.000 0.209 255 Q C 0.043 176.079 176.000 0.060 0.000 0.854 255 Q CA 0.018 55.849 55.803 0.047 0.000 0.960 255 Q CB 1.311 30.072 28.738 0.037 0.000 1.116 255 Q HN 0.186 nan 8.270 nan 0.000 0.500 256 L N -0.351 120.932 121.223 0.099 0.000 2.354 256 L HA 0.613 4.954 4.340 0.001 0.000 0.264 256 L C -0.989 176.013 176.870 0.221 0.000 1.008 256 L CA -0.992 53.940 54.840 0.154 0.000 0.819 256 L CB 2.408 44.596 42.059 0.215 0.000 1.339 256 L HN -0.035 nan 8.230 nan 0.000 0.420 257 C N 0.390 119.819 119.300 0.215 0.000 2.782 257 C HA 0.466 4.926 4.460 0.001 0.000 0.328 257 C C 0.119 175.111 174.990 0.004 0.000 1.145 257 C CA -1.015 58.117 59.018 0.191 0.000 1.358 257 C CB 1.981 29.777 27.740 0.093 0.000 1.841 257 C HN 0.866 nan 8.230 nan 0.000 0.477 258 S N 3.279 118.849 115.700 -0.216 0.000 2.565 258 S HA 0.615 5.086 4.470 0.001 0.000 0.276 258 S C -0.299 174.193 174.600 -0.180 0.000 1.326 258 S CA -0.446 57.492 58.200 -0.437 0.000 1.045 258 S CB 0.387 63.161 63.200 -0.710 0.000 0.918 258 S HN 0.510 nan 8.310 nan 0.000 0.505 259 I N 3.408 123.885 120.570 -0.154 0.000 2.416 259 I HA 0.266 4.437 4.170 0.001 0.000 0.288 259 I C -1.817 174.259 176.117 -0.068 0.000 1.051 259 I CA -2.749 58.498 61.300 -0.090 0.000 1.375 259 I CB 0.231 38.183 38.000 -0.080 0.000 1.407 259 I HN 0.542 nan 8.210 nan 0.000 0.516 260 P HA 0.209 nan 4.420 nan 0.000 0.218 260 P C -0.181 177.102 177.300 -0.029 0.000 1.793 260 P CA -0.199 62.883 63.100 -0.031 0.000 0.941 260 P CB -0.057 31.634 31.700 -0.015 0.000 1.919 261 L N 0.921 122.121 121.223 -0.037 0.000 2.456 261 L HA 0.070 4.411 4.340 0.001 0.000 0.272 261 L C 1.622 178.470 176.870 -0.037 0.000 1.189 261 L CA 0.296 55.109 54.840 -0.044 0.000 0.846 261 L CB 0.177 42.202 42.059 -0.057 0.000 1.111 261 L HN 0.126 nan 8.230 nan 0.000 0.475 262 Q N 0.765 120.542 119.800 -0.039 0.000 2.220 262 Q HA 0.123 4.464 4.340 0.001 0.000 0.205 262 Q C -0.844 175.143 176.000 -0.023 0.000 0.865 262 Q CA -0.196 55.593 55.803 -0.023 0.000 0.960 262 Q CB 0.609 29.340 28.738 -0.013 0.000 1.097 262 Q HN 0.564 nan 8.270 nan 0.000 0.493 263 D N 1.120 121.477 120.400 -0.072 0.000 2.249 263 D HA 0.291 4.932 4.640 0.001 0.000 0.246 263 D C -0.373 175.917 176.300 -0.016 0.000 1.114 263 D CA -0.084 53.860 54.000 -0.094 0.000 0.854 263 D CB 1.343 41.873 40.800 -0.450 0.000 1.132 263 D HN 0.144 nan 8.370 nan 0.000 0.461 264 A N 3.133 126.026 122.820 0.121 0.000 2.477 264 A HA 0.386 4.707 4.320 0.001 0.000 0.246 264 A C 0.115 177.783 177.584 0.141 0.000 1.078 264 A CA -0.081 52.022 52.037 0.111 0.000 0.770 264 A CB 0.175 19.239 19.000 0.107 0.000 1.011 264 A HN 0.585 nan 8.150 nan 0.000 0.494 265 L N 2.925 124.194 121.223 0.078 0.000 2.334 265 L HA 0.486 4.827 4.340 0.001 0.000 0.270 265 L C -1.830 175.076 176.870 0.060 0.000 1.018 265 L CA -2.155 52.731 54.840 0.078 0.000 0.811 265 L CB 1.212 43.297 42.059 0.044 0.000 1.271 265 L HN 0.517 nan 8.230 nan 0.000 0.443 266 P HA 0.109 nan 4.420 nan 0.000 0.272 266 P C -1.264 176.043 177.300 0.011 0.000 1.240 266 P CA -0.368 62.754 63.100 0.036 0.000 0.791 266 P CB 0.477 32.206 31.700 0.049 0.000 0.978 267 N N 1.159 119.852 118.700 -0.011 0.000 2.746 267 N HA 0.244 4.985 4.740 0.001 0.000 0.250 267 N C -2.591 172.877 175.510 -0.070 0.000 1.146 267 N CA -1.074 51.946 53.050 -0.049 0.000 0.828 267 N CB 1.010 39.452 38.487 -0.074 0.000 1.158 267 N HN 0.246 nan 8.380 nan 0.000 0.519 268 P HA 0.078 nan 4.420 nan 0.000 0.268 268 P C -0.230 176.993 177.300 -0.128 0.000 1.204 268 P CA 0.251 63.300 63.100 -0.084 0.000 0.768 268 P CB 0.616 32.284 31.700 -0.053 0.000 0.842 269 T N 4.278 118.737 114.554 -0.159 0.000 2.780 269 T HA 0.316 4.667 4.350 0.001 0.000 0.294 269 T C 0.437 174.966 174.700 -0.285 0.000 0.949 269 T CA -0.247 61.683 62.100 -0.283 0.000 1.074 269 T CB 0.098 68.729 68.868 -0.395 0.000 0.910 269 T HN 0.134 nan 8.240 nan 0.000 0.501 270 I N 3.762 124.182 120.570 -0.250 0.000 2.365 270 I HA 0.366 4.537 4.170 0.001 0.000 0.291 270 I C -0.284 175.681 176.117 -0.254 0.000 1.004 270 I CA -0.791 60.446 61.300 -0.105 0.000 1.311 270 I CB 0.296 38.329 38.000 0.056 0.000 1.401 270 I HN 0.616 nan 8.210 nan 0.000 0.491 271 Y N 3.776 124.086 120.300 0.016 0.000 2.562 271 Y HA 0.472 5.023 4.550 0.001 0.000 0.343 271 Y C 0.167 176.083 175.900 0.028 0.000 1.025 271 Y CA -1.010 57.090 58.100 0.000 0.000 1.082 271 Y CB 1.815 40.249 38.460 -0.043 0.000 1.264 271 Y HN 0.169 nan 8.280 nan 0.000 0.478 272 V N 4.375 124.399 119.914 0.183 0.000 2.389 272 V HA 0.215 4.336 4.120 0.001 0.000 0.264 272 V C -0.205 175.968 176.094 0.132 0.000 1.049 272 V CA -0.446 61.925 62.300 0.118 0.000 0.932 272 V CB -0.052 31.749 31.823 -0.037 0.000 1.011 272 V HN 0.476 nan 8.190 nan 0.000 0.475 273 L N 6.735 128.056 121.223 0.163 0.000 2.317 273 L HA 0.703 5.044 4.340 0.001 0.000 0.281 273 L C 0.196 177.161 176.870 0.158 0.000 1.024 273 L CA -0.493 54.412 54.840 0.108 0.000 0.810 273 L CB 1.604 43.708 42.059 0.076 0.000 1.240 273 L HN 0.618 nan 8.230 nan 0.000 0.427 274 R N 1.398 121.969 120.500 0.119 0.000 2.817 274 R HA 0.454 4.795 4.340 0.001 0.000 0.268 274 R C -0.939 175.430 176.300 0.114 0.000 1.027 274 R CA -1.123 55.059 56.100 0.138 0.000 0.928 274 R CB 2.290 32.666 30.300 0.126 0.000 1.228 274 R HN 0.465 nan 8.270 nan 0.000 0.469 275 R N 1.008 121.572 120.500 0.106 0.000 2.296 275 R HA 0.001 4.342 4.340 0.001 0.000 0.323 275 R C 0.796 177.155 176.300 0.099 0.000 1.067 275 R CA 0.133 56.291 56.100 0.096 0.000 0.946 275 R CB 0.264 30.607 30.300 0.071 0.000 0.991 275 R HN 0.682 nan 8.270 nan 0.000 0.448 276 H N 3.269 122.353 119.070 0.023 0.000 2.352 276 H HA -0.165 4.392 4.556 0.001 0.000 0.299 276 H C 1.106 176.443 175.328 0.015 0.000 1.097 276 H CA 2.535 58.592 56.048 0.014 0.000 1.311 276 H CB 0.295 30.059 29.762 0.003 0.000 1.377 276 H HN 0.822 nan 8.280 nan 0.000 0.504 277 D N 0.031 120.388 120.400 -0.071 0.000 2.363 277 D HA -0.050 4.591 4.640 0.001 0.000 0.226 277 D C 0.160 176.404 176.300 -0.092 0.000 1.020 277 D CA 0.078 54.006 54.000 -0.120 0.000 0.892 277 D CB -0.540 40.253 40.800 -0.011 0.000 0.900 277 D HN 0.364 nan 8.370 nan 0.000 0.531 278 L N 1.700 122.887 121.223 -0.060 0.000 2.290 278 L HA 0.330 4.671 4.340 0.001 0.000 0.284 278 L C -2.055 174.788 176.870 -0.046 0.000 1.078 278 L CA -1.970 52.852 54.840 -0.030 0.000 0.815 278 L CB 0.677 42.741 42.059 0.008 0.000 1.162 278 L HN -0.173 nan 8.230 nan 0.000 0.435 279 P HA 0.034 nan 4.420 nan 0.000 0.276 279 P C -0.259 177.039 177.300 -0.003 0.000 1.253 279 P CA -0.123 62.958 63.100 -0.031 0.000 0.766 279 P CB 1.419 33.105 31.700 -0.024 0.000 0.845 280 V N 4.916 124.829 119.914 -0.002 0.000 2.585 280 V HA 0.098 4.219 4.120 0.001 0.000 0.296 280 V C 0.785 176.900 176.094 0.035 0.000 1.035 280 V CA 0.187 62.501 62.300 0.024 0.000 1.084 280 V CB 0.412 32.238 31.823 0.006 0.000 0.953 280 V HN 0.835 nan 8.190 nan 0.000 0.483 281 T N 5.225 119.814 114.554 0.058 0.000 2.898 281 T HA 0.284 4.634 4.350 0.001 0.000 0.301 281 T C -1.646 173.106 174.700 0.087 0.000 1.049 281 T CA -0.974 61.165 62.100 0.065 0.000 1.095 281 T CB 0.974 69.890 68.868 0.079 0.000 0.976 281 T HN 0.582 nan 8.240 nan 0.000 0.539 282 P HA -0.104 nan 4.420 nan 0.000 0.216 282 P C 1.705 179.170 177.300 0.275 0.000 1.153 282 P CA 1.700 64.934 63.100 0.224 0.000 0.858 282 P CB -0.269 31.581 31.700 0.251 0.000 0.789 283 A N -0.143 122.847 122.820 0.284 0.000 1.877 283 A HA -0.131 4.190 4.320 0.001 0.000 0.216 283 A C 2.335 179.949 177.584 0.050 0.000 1.186 283 A CA 2.201 54.325 52.037 0.145 0.000 0.620 283 A CB -1.631 17.517 19.000 0.247 0.000 0.822 283 A HN 0.193 nan 8.150 nan 0.000 0.443 284 A N -0.141 122.726 122.820 0.078 0.000 1.902 284 A HA 0.145 4.465 4.320 0.001 0.000 0.217 284 A C 2.509 180.059 177.584 -0.058 0.000 1.181 284 A CA 2.148 54.222 52.037 0.061 0.000 0.623 284 A CB -1.052 18.049 19.000 0.169 0.000 0.818 284 A HN 1.106 nan 8.150 nan 0.000 0.443 285 A N -0.471 122.330 122.820 -0.031 0.000 1.940 285 A HA 0.075 4.396 4.320 0.001 0.000 0.219 285 A C 2.400 179.946 177.584 -0.063 0.000 1.176 285 A CA 2.024 54.020 52.037 -0.067 0.000 0.631 285 A CB -1.368 17.628 19.000 -0.007 0.000 0.814 285 A HN 0.740 nan 8.150 nan 0.000 0.446 286 G N -0.339 108.453 108.800 -0.015 0.000 2.402 286 G HA2 -0.110 3.850 3.960 0.001 0.000 0.216 286 G HA3 -0.110 3.850 3.960 0.001 0.000 0.216 286 G C 1.470 176.519 174.900 0.248 0.000 1.162 286 G CA 1.166 46.320 45.100 0.090 0.000 0.777 286 G HN 0.503 nan 8.290 nan 0.000 0.539 287 L N 0.827 122.082 121.223 0.053 0.000 2.056 287 L HA 0.110 4.450 4.340 0.001 0.000 0.207 287 L C 2.637 179.432 176.870 -0.126 0.000 1.078 287 L CA 1.302 56.033 54.840 -0.182 0.000 0.749 287 L CB -0.499 41.098 42.059 -0.771 0.000 0.901 287 L HN 0.265 nan 8.230 nan 0.000 0.433 288 I N -0.486 119.910 120.570 -0.291 0.000 2.226 288 I HA -0.319 3.852 4.170 0.001 0.000 0.245 288 I C 2.737 178.751 176.117 -0.172 0.000 1.100 288 I CA 1.557 62.626 61.300 -0.384 0.000 1.374 288 I CB -0.422 37.252 38.000 -0.542 0.000 1.057 288 I HN 0.340 nan 8.210 nan 0.000 0.413 289 R N 0.528 120.947 120.500 -0.135 0.000 2.096 289 R HA -0.232 4.108 4.340 0.001 0.000 0.240 289 R C 2.178 178.405 176.300 -0.122 0.000 1.139 289 R CA 2.117 58.116 56.100 -0.167 0.000 0.952 289 R CB -0.465 29.679 30.300 -0.260 0.000 0.854 289 R HN 0.355 nan 8.270 nan 0.000 0.436 290 W N 0.523 121.868 121.300 0.075 0.000 2.388 290 W HA -0.018 4.643 4.660 0.001 0.000 0.294 290 W C 2.071 178.699 176.519 0.182 0.000 1.212 290 W CA 0.478 57.922 57.345 0.166 0.000 1.271 290 W CB -0.055 29.562 29.460 0.261 0.000 1.126 290 W HN 0.079 nan 8.180 nan 0.000 0.535 291 I N -0.066 120.675 120.570 0.286 0.000 2.179 291 I HA -0.348 3.823 4.170 0.001 0.000 0.242 291 I C 2.603 178.787 176.117 0.111 0.000 1.088 291 I CA 1.154 62.553 61.300 0.166 0.000 1.357 291 I CB -0.715 37.294 38.000 0.016 0.000 1.051 291 I HN 0.002 nan 8.210 nan 0.000 0.409 292 Q N -0.081 119.745 119.800 0.043 0.000 2.096 292 Q HA -0.300 4.040 4.340 0.001 0.000 0.204 292 Q C 2.196 178.214 176.000 0.030 0.000 0.982 292 Q CA 2.028 57.840 55.803 0.014 0.000 0.850 292 Q CB -0.694 28.026 28.738 -0.030 0.000 0.901 292 Q HN 0.613 nan 8.270 nan 0.000 0.422 293 H N 0.133 119.171 119.070 -0.053 0.000 2.352 293 H HA -0.127 4.429 4.556 0.001 0.000 0.299 293 H C 1.591 176.836 175.328 -0.140 0.000 1.097 293 H CA 1.857 57.825 56.048 -0.133 0.000 1.311 293 H CB 0.038 29.672 29.762 -0.214 0.000 1.377 293 H HN 0.288 nan 8.280 nan 0.000 0.504 294 H N -0.976 118.075 119.070 -0.032 0.000 2.551 294 H HA 0.333 4.890 4.556 0.001 0.000 0.266 294 H C 1.138 176.393 175.328 -0.123 0.000 0.964 294 H CA 0.756 56.734 56.048 -0.116 0.000 1.180 294 H CB 0.142 29.918 29.762 0.024 0.000 1.408 294 H HN 0.463 nan 8.280 nan 0.000 0.563 295 A N 1.251 124.067 122.820 -0.008 0.000 2.579 295 A HA 0.318 4.639 4.320 0.001 0.000 0.273 295 A C 0.259 177.862 177.584 0.031 0.000 1.363 295 A CA -0.147 51.847 52.037 -0.072 0.000 0.953 295 A CB -0.927 18.049 19.000 -0.041 0.000 1.034 295 A HN 0.237 nan 8.150 nan 0.000 0.536 296 L N 0.000 121.219 121.223 -0.007 0.000 2.949 296 L HA 0.000 4.341 4.340 0.001 0.000 0.249 296 L CA 0.000 54.859 54.840 0.032 0.000 0.813 296 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502