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 3e08_1_D DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQSQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSVGVDN 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 8 R N 1.721 122.216 120.500 -0.009 0.000 2.229 8 R HA 0.265 4.608 4.340 0.005 0.000 0.332 8 R C -0.923 175.369 176.300 -0.013 0.000 0.989 8 R CA -0.500 55.593 56.100 -0.011 0.000 0.842 8 R CB 0.668 30.960 30.300 -0.013 0.000 1.119 8 R HN -0.028 nan 8.270 nan 0.000 0.456 9 D N 3.917 124.309 120.400 -0.013 0.000 2.382 9 D HA 0.018 4.661 4.640 0.005 0.000 0.245 9 D C 0.058 176.348 176.300 -0.018 0.000 1.120 9 D CA -0.070 53.922 54.000 -0.014 0.000 0.890 9 D CB 1.068 41.861 40.800 -0.012 0.000 1.201 9 D HN 0.285 nan 8.370 nan 0.000 0.433 10 L N 2.518 123.730 121.223 -0.019 0.000 2.462 10 L HA -0.021 4.322 4.340 0.005 0.000 0.272 10 L C 1.022 177.876 176.870 -0.027 0.000 1.166 10 L CA 0.593 55.419 54.840 -0.024 0.000 0.880 10 L CB 0.040 42.085 42.059 -0.023 0.000 1.142 10 L HN 0.199 nan 8.230 nan 0.000 0.473 11 E N 5.236 125.415 120.200 -0.035 0.000 2.392 11 E HA 0.121 4.474 4.350 0.005 0.000 0.264 11 E C -2.058 174.517 176.600 -0.041 0.000 1.024 11 E CA -1.592 54.786 56.400 -0.037 0.000 0.903 11 E CB 0.146 29.820 29.700 -0.044 0.000 0.963 11 E HN 0.402 nan 8.360 nan 0.000 0.432 12 P HA 0.047 nan 4.420 nan 0.000 0.268 12 P C 0.540 177.809 177.300 -0.051 0.000 1.204 12 P CA 0.478 63.558 63.100 -0.033 0.000 0.768 12 P CB 0.784 32.471 31.700 -0.022 0.000 0.842 13 G N 2.159 110.921 108.800 -0.064 0.000 2.307 13 G HA2 -0.186 3.777 3.960 0.005 0.000 0.210 13 G HA3 -0.186 3.777 3.960 0.005 0.000 0.210 13 G C 0.165 174.927 174.900 -0.230 0.000 1.005 13 G CA -0.488 44.549 45.100 -0.105 0.000 0.634 13 G HN 0.485 nan 8.290 nan 0.000 0.496 14 I N 3.483 123.939 120.570 -0.190 0.000 2.648 14 I HA 0.214 4.386 4.170 0.005 0.000 0.284 14 I C 0.573 176.566 176.117 -0.207 0.000 1.153 14 I CA -0.645 60.507 61.300 -0.246 0.000 1.426 14 I CB 0.458 38.385 38.000 -0.121 0.000 1.381 14 I HN 0.134 nan 8.210 nan 0.000 0.571 15 H N 5.141 124.207 119.070 -0.007 0.000 2.767 15 H HA 0.120 4.679 4.556 0.005 0.000 0.316 15 H C 0.865 176.191 175.328 -0.003 0.000 1.059 15 H CA -0.032 56.014 56.048 -0.004 0.000 1.461 15 H CB 0.786 30.546 29.762 -0.003 0.000 1.475 15 H HN 0.675 nan 8.280 nan 0.000 0.531 16 T N -1.543 113.079 114.554 0.113 0.000 2.964 16 T HA -0.043 4.310 4.350 0.005 0.000 0.250 16 T C 0.543 175.273 174.700 0.051 0.000 0.982 16 T CA -0.261 61.874 62.100 0.060 0.000 0.959 16 T CB 0.334 69.221 68.868 0.032 0.000 1.141 16 T HN 0.321 nan 8.240 nan 0.000 0.494 17 D N 1.313 121.745 120.400 0.054 0.000 2.441 17 D HA 0.361 5.004 4.640 0.005 0.000 0.221 17 D C 0.489 176.803 176.300 0.024 0.000 1.156 17 D CA -0.546 53.473 54.000 0.033 0.000 0.896 17 D CB 0.281 41.096 40.800 0.025 0.000 1.028 17 D HN 0.326 nan 8.370 nan 0.000 0.509 18 L N 2.578 123.815 121.223 0.023 0.000 2.766 18 L HA 0.247 4.590 4.340 0.005 0.000 0.242 18 L C 1.963 178.838 176.870 0.008 0.000 1.136 18 L CA -0.241 54.607 54.840 0.014 0.000 0.933 18 L CB 0.120 42.197 42.059 0.031 0.000 1.241 18 L HN 0.360 nan 8.230 nan 0.000 0.522 19 E N 1.646 121.852 120.200 0.009 0.000 2.164 19 E HA -0.249 4.103 4.350 0.005 0.000 0.206 19 E C 1.754 178.357 176.600 0.004 0.000 1.032 19 E CA 1.660 58.065 56.400 0.008 0.000 0.832 19 E CB 0.006 29.710 29.700 0.007 0.000 0.742 19 E HN 0.490 nan 8.360 nan 0.000 0.460 20 G N -0.466 108.333 108.800 -0.002 0.000 3.575 20 G HA2 0.160 4.123 3.960 0.005 0.000 0.273 20 G HA3 0.160 4.123 3.960 0.005 0.000 0.273 20 G C -0.060 174.835 174.900 -0.009 0.000 1.053 20 G CA -0.467 44.631 45.100 -0.004 0.000 0.803 20 G HN -0.027 nan 8.290 nan 0.000 0.528 21 R N -0.605 119.889 120.500 -0.010 0.000 2.828 21 R HA 0.501 4.844 4.340 0.005 0.000 0.264 21 R C -0.967 175.332 176.300 -0.002 0.000 1.022 21 R CA -1.067 55.022 56.100 -0.019 0.000 1.021 21 R CB 1.632 31.906 30.300 -0.044 0.000 1.163 21 R HN 0.092 nan 8.270 nan 0.000 0.494 22 L N 1.915 123.136 121.223 -0.004 0.000 2.534 22 L HA 0.067 4.409 4.340 0.005 0.000 0.271 22 L C -0.064 176.825 176.870 0.033 0.000 1.178 22 L CA 0.992 55.842 54.840 0.017 0.000 0.907 22 L CB 0.300 42.361 42.059 0.004 0.000 1.164 22 L HN 0.800 nan 8.230 nan 0.000 0.482 23 T N 1.478 116.071 114.554 0.065 0.000 2.938 23 T HA 0.247 4.600 4.350 0.005 0.000 0.285 23 T C 0.906 175.704 174.700 0.162 0.000 1.028 23 T CA -0.206 61.956 62.100 0.103 0.000 1.005 23 T CB 0.479 69.405 68.868 0.098 0.000 1.157 23 T HN 0.522 nan 8.240 nan 0.000 0.550 24 Y N 1.737 122.072 120.300 0.060 0.000 2.014 24 Y HA -0.075 4.477 4.550 0.005 0.000 0.272 24 Y C 2.584 178.536 175.900 0.087 0.000 1.164 24 Y CA 2.688 60.837 58.100 0.083 0.000 1.114 24 Y CB -1.076 37.415 38.460 0.052 0.000 0.961 24 Y HN 0.829 nan 8.280 nan 0.000 0.489 25 G N -0.983 107.888 108.800 0.117 0.000 2.442 25 G HA2 -0.230 3.733 3.960 0.005 0.000 0.219 25 G HA3 -0.230 3.733 3.960 0.005 0.000 0.219 25 G C 1.850 176.726 174.900 -0.040 0.000 1.141 25 G CA 0.833 45.929 45.100 -0.007 0.000 0.763 25 G HN 0.681 nan 8.290 nan 0.000 0.554 26 G N -0.159 108.653 108.800 0.019 0.000 2.404 26 G HA2 -0.234 3.729 3.960 0.005 0.000 0.215 26 G HA3 -0.234 3.729 3.960 0.005 0.000 0.215 26 G C 1.647 176.554 174.900 0.011 0.000 1.174 26 G CA 1.071 46.180 45.100 0.015 0.000 0.780 26 G HN 0.399 nan 8.290 nan 0.000 0.537 27 Y N 1.204 121.451 120.300 -0.087 0.000 2.181 27 Y HA 0.031 4.584 4.550 0.005 0.000 0.288 27 Y C 2.246 178.060 175.900 -0.144 0.000 1.146 27 Y CA 1.246 59.286 58.100 -0.099 0.000 1.164 27 Y CB -0.194 38.216 38.460 -0.084 0.000 0.982 27 Y HN 0.090 nan 8.280 nan 0.000 0.515 28 L N 0.501 121.529 121.223 -0.325 0.000 2.591 28 L HA 0.058 4.401 4.340 0.005 0.000 0.228 28 L C 0.260 176.946 176.870 -0.306 0.000 1.133 28 L CA 0.171 54.750 54.840 -0.435 0.000 0.880 28 L CB -0.192 41.590 42.059 -0.462 0.000 1.033 28 L HN 0.041 nan 8.230 nan 0.000 0.450 29 R N 0.104 120.470 120.500 -0.222 0.000 3.264 29 R HA -0.187 4.156 4.340 0.005 0.000 0.251 29 R C 0.828 177.046 176.300 -0.136 0.000 0.971 29 R CA 0.377 56.383 56.100 -0.156 0.000 0.658 29 R CB -2.471 27.731 30.300 -0.163 0.000 1.095 29 R HN 0.422 nan 8.270 nan 0.000 0.443 30 L N -0.692 120.456 121.223 -0.125 0.000 2.217 30 L HA -0.134 4.209 4.340 0.005 0.000 0.211 30 L C 1.723 178.558 176.870 -0.059 0.000 1.107 30 L CA 1.233 56.015 54.840 -0.097 0.000 0.783 30 L CB -0.201 41.812 42.059 -0.077 0.000 0.919 30 L HN 0.116 nan 8.230 nan 0.000 0.442 31 D N 0.026 120.397 120.400 -0.047 0.000 2.104 31 D HA -0.259 4.384 4.640 0.005 0.000 0.194 31 D C 2.112 178.388 176.300 -0.040 0.000 0.994 31 D CA 1.323 55.303 54.000 -0.033 0.000 0.830 31 D CB -0.025 40.759 40.800 -0.027 0.000 0.959 31 D HN 0.354 nan 8.370 nan 0.000 0.452 32 Q N -0.245 119.522 119.800 -0.053 0.000 2.049 32 Q HA -0.114 4.229 4.340 0.005 0.000 0.198 32 Q C 2.249 178.212 176.000 -0.062 0.000 0.971 32 Q CA 0.730 56.499 55.803 -0.056 0.000 0.833 32 Q CB -0.174 28.524 28.738 -0.066 0.000 0.896 32 Q HN 0.184 nan 8.270 nan 0.000 0.434 33 L N 0.438 121.613 121.223 -0.079 0.000 2.046 33 L HA -0.101 4.241 4.340 0.005 0.000 0.208 33 L C 1.615 178.445 176.870 -0.066 0.000 1.077 33 L CA 1.596 56.384 54.840 -0.087 0.000 0.747 33 L CB -0.088 41.902 42.059 -0.114 0.000 0.896 33 L HN 0.294 nan 8.230 nan 0.000 0.432 34 L N -0.814 120.377 121.223 -0.054 0.000 2.653 34 L HA 0.154 4.497 4.340 0.005 0.000 0.232 34 L C 1.202 178.054 176.870 -0.029 0.000 1.169 34 L CA 0.520 55.337 54.840 -0.038 0.000 0.951 34 L CB -0.491 41.551 42.059 -0.028 0.000 1.181 34 L HN 0.372 nan 8.230 nan 0.000 0.460 35 S N -1.945 113.736 115.700 -0.030 0.000 2.650 35 S HA 0.293 4.766 4.470 0.005 0.000 0.240 35 S C 1.185 175.772 174.600 -0.021 0.000 1.007 35 S CA 0.142 58.329 58.200 -0.022 0.000 0.984 35 S CB 0.756 63.944 63.200 -0.020 0.000 0.910 35 S HN 0.198 nan 8.310 nan 0.000 0.509 36 A N 0.533 123.337 122.820 -0.027 0.000 2.345 36 A HA 0.437 4.760 4.320 0.005 0.000 0.225 36 A C 0.297 177.870 177.584 -0.018 0.000 1.243 36 A CA -0.210 51.813 52.037 -0.023 0.000 0.875 36 A CB -0.026 18.954 19.000 -0.033 0.000 0.929 36 A HN 0.445 nan 8.150 nan 0.000 0.502 37 Q N 1.299 121.088 119.800 -0.018 0.000 2.430 37 Q HA 0.408 4.751 4.340 0.005 0.000 0.245 37 Q C -0.932 175.062 176.000 -0.009 0.000 1.021 37 Q CA 0.193 55.987 55.803 -0.015 0.000 0.867 37 Q CB 1.125 29.849 28.738 -0.023 0.000 1.210 37 Q HN 0.240 nan 8.270 nan 0.000 0.487 38 Q N 2.833 122.633 119.800 0.000 0.000 2.674 38 Q HA 0.361 4.704 4.340 0.005 0.000 0.249 38 Q C -2.365 173.639 176.000 0.006 0.000 1.011 38 Q CA -1.869 53.936 55.803 0.002 0.000 0.734 38 Q CB 1.218 29.960 28.738 0.007 0.000 1.201 38 Q HN 0.411 nan 8.270 nan 0.000 0.498 39 P HA 0.122 nan 4.420 nan 0.000 0.269 39 P C 0.491 177.788 177.300 -0.005 0.000 1.209 39 P CA -0.107 62.979 63.100 -0.022 0.000 0.776 39 P CB 0.986 32.653 31.700 -0.055 0.000 0.876 40 L N -0.133 121.092 121.223 0.003 0.000 2.590 40 L HA 0.092 4.435 4.340 0.005 0.000 0.227 40 L C 0.727 177.608 176.870 0.018 0.000 1.099 40 L CA 0.214 55.063 54.840 0.016 0.000 0.872 40 L CB -0.091 41.984 42.059 0.028 0.000 1.088 40 L HN 0.294 nan 8.230 nan 0.000 0.479 41 S N 0.972 116.682 115.700 0.017 0.000 2.558 41 S HA 0.093 4.566 4.470 0.005 0.000 0.288 41 S C 0.114 174.737 174.600 0.038 0.000 1.318 41 S CA 0.228 58.454 58.200 0.044 0.000 1.056 41 S CB 0.802 64.048 63.200 0.076 0.000 0.853 41 S HN 0.151 nan 8.310 nan 0.000 0.505 42 E N 2.679 122.904 120.200 0.041 0.000 2.265 42 E HA 0.512 4.865 4.350 0.005 0.000 0.262 42 E C -2.458 174.163 176.600 0.035 0.000 0.889 42 E CA -1.739 54.680 56.400 0.031 0.000 0.789 42 E CB 0.586 30.298 29.700 0.020 0.000 1.221 42 E HN 0.313 nan 8.360 nan 0.000 0.414 43 P HA 0.421 nan 4.420 nan 0.000 0.274 43 P C -0.949 176.374 177.300 0.039 0.000 1.260 43 P CA -0.710 62.405 63.100 0.025 0.000 0.793 43 P CB 0.459 32.168 31.700 0.015 0.000 1.048 44 A N 0.612 123.449 122.820 0.028 0.000 2.540 44 A HA 0.067 4.390 4.320 0.005 0.000 0.239 44 A C 0.229 177.846 177.584 0.056 0.000 1.061 44 A CA 0.192 52.248 52.037 0.032 0.000 0.758 44 A CB -0.566 18.442 19.000 0.013 0.000 0.991 44 A HN 0.649 nan 8.150 nan 0.000 0.502 45 H N 1.385 120.437 119.070 -0.031 0.000 2.488 45 H HA 0.181 4.740 4.556 0.004 0.000 0.322 45 H C 1.115 176.427 175.328 -0.026 0.000 1.078 45 H CA -0.000 56.050 56.048 0.003 0.000 1.260 45 H CB 0.816 30.591 29.762 0.021 0.000 1.425 45 H HN 1.026 nan 8.280 nan 0.000 0.471 46 H N 3.907 122.949 119.070 -0.047 0.000 2.357 46 H HA -0.161 4.397 4.556 0.005 0.000 0.296 46 H C 0.877 176.274 175.328 0.114 0.000 1.108 46 H CA 2.481 58.542 56.048 0.023 0.000 1.273 46 H CB 0.417 30.166 29.762 -0.021 0.000 1.367 46 H HN 0.653 nan 8.280 nan 0.000 0.498 47 D N -0.206 120.375 120.400 0.302 0.000 2.348 47 D HA -0.107 4.536 4.640 0.005 0.000 0.216 47 D C 1.800 177.982 176.300 -0.196 0.000 0.970 47 D CA 0.665 54.748 54.000 0.139 0.000 0.889 47 D CB -0.130 40.942 40.800 0.453 0.000 0.912 47 D HN 0.666 nan 8.370 nan 0.000 0.524 48 E N 0.109 120.008 120.200 -0.502 0.000 2.204 48 E HA -0.166 4.187 4.350 0.005 0.000 0.194 48 E C 1.904 178.359 176.600 -0.241 0.000 0.989 48 E CA 0.445 56.387 56.400 -0.763 0.000 0.824 48 E CB 0.113 29.362 29.700 -0.752 0.000 0.756 48 E HN -0.008 nan 8.360 nan 0.000 0.477 49 M N 0.628 120.118 119.600 -0.183 0.000 2.099 49 M HA -0.104 4.379 4.480 0.005 0.000 0.262 49 M C 2.037 178.304 176.300 -0.055 0.000 1.067 49 M CA 1.097 56.331 55.300 -0.109 0.000 1.124 49 M CB -0.500 32.018 32.600 -0.137 0.000 1.353 49 M HN 0.308 nan 8.290 nan 0.000 0.410 50 L N -0.119 121.072 121.223 -0.053 0.000 2.013 50 L HA -0.208 4.135 4.340 0.005 0.000 0.212 50 L C 2.135 179.049 176.870 0.074 0.000 1.073 50 L CA 2.123 56.972 54.840 0.015 0.000 0.753 50 L CB -1.469 40.623 42.059 0.055 0.000 0.890 50 L HN 0.417 nan 8.230 nan 0.000 0.432 51 F N 0.011 119.952 119.950 -0.015 0.000 2.069 51 F HA -0.240 4.289 4.527 0.004 0.000 0.298 51 F C 2.224 178.046 175.800 0.037 0.000 1.113 51 F CA 2.192 60.233 58.000 0.069 0.000 1.214 51 F CB -0.320 38.791 39.000 0.184 0.000 0.978 51 F HN 0.123 nan 8.300 nan 0.000 0.474 52 I N -0.130 120.485 120.570 0.076 0.000 2.179 52 I HA -0.331 3.842 4.170 0.005 0.000 0.242 52 I C 2.358 178.425 176.117 -0.083 0.000 1.088 52 I CA 0.889 62.178 61.300 -0.019 0.000 1.357 52 I CB -0.458 37.561 38.000 0.031 0.000 1.051 52 I HN 0.136 nan 8.210 nan 0.000 0.409 53 I N 0.411 120.944 120.570 -0.062 0.000 2.226 53 I HA -0.306 3.867 4.170 0.005 0.000 0.245 53 I C 2.592 178.652 176.117 -0.095 0.000 1.100 53 I CA 1.564 62.823 61.300 -0.070 0.000 1.374 53 I CB -1.049 36.922 38.000 -0.050 0.000 1.057 53 I HN 0.360 nan 8.210 nan 0.000 0.413 54 Q N 1.064 120.794 119.800 -0.118 0.000 2.061 54 Q HA -0.184 4.159 4.340 0.005 0.000 0.204 54 Q C 2.385 178.271 176.000 -0.191 0.000 0.984 54 Q CA 2.551 58.256 55.803 -0.163 0.000 0.846 54 Q CB -0.164 28.459 28.738 -0.191 0.000 0.902 54 Q HN 0.323 nan 8.270 nan 0.000 0.421 55 S N -0.244 115.325 115.700 -0.219 0.000 2.371 55 S HA -0.129 4.344 4.470 0.005 0.000 0.224 55 S C 1.820 176.359 174.600 -0.101 0.000 1.029 55 S CA 1.148 59.246 58.200 -0.170 0.000 0.978 55 S CB -0.179 62.896 63.200 -0.208 0.000 0.833 55 S HN 0.456 nan 8.310 nan 0.000 0.466 56 Q N 0.463 120.203 119.800 -0.100 0.000 2.084 56 Q HA -0.123 4.220 4.340 0.005 0.000 0.202 56 Q C 2.556 178.490 176.000 -0.109 0.000 0.978 56 Q CA 1.812 57.562 55.803 -0.088 0.000 0.844 56 Q CB -0.600 28.088 28.738 -0.083 0.000 0.898 56 Q HN 0.766 nan 8.270 nan 0.000 0.426 57 T N -1.493 112.995 114.554 -0.111 0.000 2.720 57 T HA -0.131 4.222 4.350 0.005 0.000 0.268 57 T C 2.107 176.765 174.700 -0.069 0.000 1.037 57 T CA 1.550 63.568 62.100 -0.138 0.000 1.144 57 T CB -0.364 68.468 68.868 -0.060 0.000 0.864 57 T HN 0.037 nan 8.240 nan 0.000 0.444 58 S N 1.314 117.018 115.700 0.007 0.000 2.356 58 S HA -0.100 4.373 4.470 0.005 0.000 0.223 58 S C 2.183 176.821 174.600 0.063 0.000 1.032 58 S CA 1.108 59.361 58.200 0.089 0.000 1.005 58 S CB -0.362 62.852 63.200 0.023 0.000 0.867 58 S HN 0.525 nan 8.310 nan 0.000 0.449 59 E N 1.209 121.405 120.200 -0.005 0.000 2.110 59 E HA -0.055 4.298 4.350 0.005 0.000 0.193 59 E C 2.121 178.689 176.600 -0.054 0.000 0.988 59 E CA 0.615 57.006 56.400 -0.015 0.000 0.804 59 E CB -0.407 29.278 29.700 -0.025 0.000 0.745 59 E HN 0.470 nan 8.360 nan 0.000 0.458 60 L N -0.915 120.228 121.223 -0.134 0.000 2.017 60 L HA -0.160 4.182 4.340 0.005 0.000 0.208 60 L C 2.471 179.232 176.870 -0.182 0.000 1.073 60 L CA 1.360 56.061 54.840 -0.232 0.000 0.745 60 L CB -0.553 41.270 42.059 -0.394 0.000 0.894 60 L HN 0.223 nan 8.230 nan 0.000 0.432 61 W N 0.057 121.323 121.300 -0.056 0.000 2.358 61 W HA -0.196 4.467 4.660 0.005 0.000 0.303 61 W C 2.461 178.952 176.519 -0.046 0.000 1.208 61 W CA 0.290 57.607 57.345 -0.046 0.000 1.274 61 W CB -0.257 29.177 29.460 -0.043 0.000 1.138 61 W HN 0.049 nan 8.180 nan 0.000 0.515 62 L N 0.428 121.751 121.223 0.166 0.000 2.083 62 L HA -0.242 4.101 4.340 0.005 0.000 0.209 62 L C 2.502 179.394 176.870 0.036 0.000 1.083 62 L CA 1.442 56.329 54.840 0.078 0.000 0.752 62 L CB -0.846 41.240 42.059 0.045 0.000 0.899 62 L HN 0.015 nan 8.230 nan 0.000 0.433 63 K N 0.419 120.815 120.400 -0.006 0.000 2.026 63 K HA -0.244 4.079 4.320 0.005 0.000 0.208 63 K C 2.164 178.763 176.600 -0.002 0.000 1.048 63 K CA 1.434 57.690 56.287 -0.053 0.000 0.929 63 K CB -0.126 32.314 32.500 -0.100 0.000 0.713 63 K HN 0.068 nan 8.250 nan 0.000 0.439 64 L N 1.268 122.514 121.223 0.040 0.000 2.046 64 L HA -0.130 4.213 4.340 0.005 0.000 0.208 64 L C 2.080 179.041 176.870 0.151 0.000 1.077 64 L CA 1.349 56.252 54.840 0.105 0.000 0.747 64 L CB -0.654 41.508 42.059 0.172 0.000 0.896 64 L HN 0.277 nan 8.230 nan 0.000 0.432 65 L N -0.085 121.219 121.223 0.135 0.000 2.042 65 L HA -0.128 4.215 4.340 0.005 0.000 0.210 65 L C 2.517 179.435 176.870 0.080 0.000 1.076 65 L CA 2.126 57.025 54.840 0.099 0.000 0.749 65 L CB -1.169 40.937 42.059 0.079 0.000 0.893 65 L HN 0.312 nan 8.230 nan 0.000 0.432 66 A N -1.549 121.315 122.820 0.073 0.000 1.877 66 A HA -0.292 4.031 4.320 0.005 0.000 0.216 66 A C 2.407 180.037 177.584 0.077 0.000 1.186 66 A CA 1.730 53.816 52.037 0.083 0.000 0.620 66 A CB -1.146 17.827 19.000 -0.044 0.000 0.822 66 A HN 0.725 nan 8.150 nan 0.000 0.443 67 H N -0.211 118.843 119.070 -0.027 0.000 2.319 67 H HA -0.138 4.421 4.556 0.005 0.000 0.297 67 H C 1.811 177.132 175.328 -0.012 0.000 1.097 67 H CA 1.939 57.970 56.048 -0.028 0.000 1.285 67 H CB 0.092 29.835 29.762 -0.031 0.000 1.368 67 H HN 0.471 nan 8.280 nan 0.000 0.495 68 E N 0.736 120.952 120.200 0.028 0.000 2.046 68 E HA -0.096 4.257 4.350 0.005 0.000 0.190 68 E C 2.769 179.331 176.600 -0.063 0.000 0.982 68 E CA 0.425 56.807 56.400 -0.031 0.000 0.800 68 E CB -0.292 29.436 29.700 0.047 0.000 0.756 68 E HN 0.512 nan 8.360 nan 0.000 0.449 69 L N 0.539 121.744 121.223 -0.031 0.000 2.083 69 L HA -0.135 4.208 4.340 0.005 0.000 0.209 69 L C 2.695 179.520 176.870 -0.075 0.000 1.083 69 L CA 0.998 55.808 54.840 -0.049 0.000 0.752 69 L CB -0.344 41.694 42.059 -0.035 0.000 0.899 69 L HN 0.034 nan 8.230 nan 0.000 0.433 70 R N -0.074 120.385 120.500 -0.069 0.000 2.081 70 R HA -0.147 4.196 4.340 0.005 0.000 0.235 70 R C 2.436 178.639 176.300 -0.162 0.000 1.131 70 R CA 1.380 57.423 56.100 -0.094 0.000 0.960 70 R CB -0.433 29.826 30.300 -0.068 0.000 0.856 70 R HN 0.366 nan 8.270 nan 0.000 0.436 71 A N 1.063 123.758 122.820 -0.209 0.000 1.930 71 A HA -0.085 4.238 4.320 0.005 0.000 0.217 71 A C 2.343 179.794 177.584 -0.221 0.000 1.175 71 A CA 1.580 53.456 52.037 -0.268 0.000 0.627 71 A CB -0.527 18.317 19.000 -0.261 0.000 0.815 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 A N -0.044 122.713 122.820 -0.105 0.000 1.902 72 A HA -0.087 4.236 4.320 0.005 0.000 0.217 72 A C 2.111 179.641 177.584 -0.089 0.000 1.181 72 A CA 1.506 53.513 52.037 -0.049 0.000 0.623 72 A CB -0.588 18.369 19.000 -0.072 0.000 0.818 72 A HN 0.496 nan 8.150 nan 0.000 0.443 73 I N -0.461 120.037 120.570 -0.119 0.000 2.226 73 I HA -0.222 3.951 4.170 0.005 0.000 0.245 73 I C 2.342 178.382 176.117 -0.128 0.000 1.100 73 I CA 1.142 62.370 61.300 -0.119 0.000 1.374 73 I CB -0.262 37.664 38.000 -0.124 0.000 1.057 73 I HN 0.163 nan 8.210 nan 0.000 0.413 74 V N 0.394 120.197 119.914 -0.185 0.000 2.343 74 V HA -0.312 3.811 4.120 0.005 0.000 0.247 74 V C 2.492 178.467 176.094 -0.198 0.000 1.051 74 V CA 1.838 64.010 62.300 -0.213 0.000 1.036 74 V CB -0.990 30.662 31.823 -0.286 0.000 0.654 74 V HN 0.423 nan 8.190 nan 0.000 0.451 75 H N -0.428 118.561 119.070 -0.134 0.000 2.319 75 H HA -0.121 4.438 4.556 0.005 0.000 0.299 75 H C 2.399 177.646 175.328 -0.134 0.000 1.092 75 H CA 1.729 57.683 56.048 -0.157 0.000 1.302 75 H CB -0.440 29.189 29.762 -0.222 0.000 1.373 75 H HN 0.301 nan 8.280 nan 0.000 0.497 76 L N 0.667 121.878 121.223 -0.021 0.000 2.012 76 L HA -0.256 4.087 4.340 0.005 0.000 0.210 76 L C 2.601 179.492 176.870 0.035 0.000 1.073 76 L CA 1.375 56.180 54.840 -0.058 0.000 0.748 76 L CB -0.369 41.647 42.059 -0.072 0.000 0.891 76 L HN 0.322 nan 8.230 nan 0.000 0.431 77 Q N -0.534 119.270 119.800 0.006 0.000 2.181 77 Q HA -0.208 4.135 4.340 0.005 0.000 0.205 77 Q C 1.669 177.702 176.000 0.055 0.000 0.980 77 Q CA 1.319 57.135 55.803 0.021 0.000 0.862 77 Q CB -0.001 28.719 28.738 -0.030 0.000 0.905 77 Q HN 0.453 nan 8.270 nan 0.000 0.429 78 R N 0.364 120.894 120.500 0.051 0.000 2.427 78 R HA 0.025 4.368 4.340 0.005 0.000 0.262 78 R C -0.610 175.767 176.300 0.129 0.000 0.943 78 R CA 0.060 56.203 56.100 0.071 0.000 1.081 78 R CB 0.533 30.857 30.300 0.041 0.000 1.166 78 R HN 0.116 nan 8.270 nan 0.000 0.534 79 D N 1.013 121.529 120.400 0.193 0.000 2.911 79 D HA -0.174 4.469 4.640 0.005 0.000 0.227 79 D C -0.833 175.539 176.300 0.120 0.000 1.164 79 D CA 1.141 55.324 54.000 0.306 0.000 0.782 79 D CB -1.100 39.998 40.800 0.497 0.000 1.094 79 D HN 0.481 nan 8.370 nan 0.000 0.425 80 E N 0.323 120.529 120.200 0.009 0.000 2.069 80 E HA 0.242 4.595 4.350 0.005 0.000 0.254 80 E C 1.462 177.903 176.600 -0.266 0.000 1.088 80 E CA -0.385 55.946 56.400 -0.116 0.000 1.017 80 E CB 0.904 30.543 29.700 -0.103 0.000 1.226 80 E HN -0.005 nan 8.360 nan 0.000 0.458 81 V N 2.645 122.441 119.914 -0.197 0.000 2.270 81 V HA -0.231 3.892 4.120 0.005 0.000 0.245 81 V C 2.148 178.146 176.094 -0.161 0.000 1.043 81 V CA 1.748 63.913 62.300 -0.226 0.000 1.014 81 V CB -0.666 31.032 31.823 -0.210 0.000 0.645 81 V HN 0.822 nan 8.190 nan 0.000 0.447 82 W N 1.068 122.302 121.300 -0.110 0.000 2.342 82 W HA -0.246 4.417 4.660 0.004 0.000 0.297 82 W C 1.898 178.324 176.519 -0.155 0.000 1.213 82 W CA 1.411 58.709 57.345 -0.078 0.000 1.251 82 W CB -0.964 28.489 29.460 -0.011 0.000 1.136 82 W HN 0.264 nan 8.180 nan 0.000 0.526 83 Q N 0.901 119.957 119.800 -1.240 0.000 2.084 83 Q HA -0.155 4.188 4.340 0.005 0.000 0.202 83 Q C 2.653 178.164 176.000 -0.815 0.000 0.978 83 Q CA 2.737 57.680 55.803 -1.433 0.000 0.844 83 Q CB -1.220 26.365 28.738 -1.921 0.000 0.898 83 Q HN 0.386 nan 8.270 nan 0.000 0.426 84 C N 0.809 119.765 119.300 -0.572 0.000 2.413 84 C HA -0.147 4.316 4.460 0.005 0.000 0.276 84 C C 2.457 177.329 174.990 -0.197 0.000 1.236 84 C CA 0.908 59.766 59.018 -0.265 0.000 1.735 84 C CB -0.657 26.950 27.740 -0.220 0.000 2.031 84 C HN 0.464 nan 8.230 nan 0.000 0.474 85 R N 0.486 120.882 120.500 -0.173 0.000 2.105 85 R HA -0.158 4.185 4.340 0.005 0.000 0.239 85 R C 2.433 178.699 176.300 -0.056 0.000 1.135 85 R CA 1.699 57.740 56.100 -0.097 0.000 0.967 85 R CB -0.521 29.759 30.300 -0.034 0.000 0.861 85 R HN 0.628 nan 8.270 nan 0.000 0.442 86 K N 0.951 121.322 120.400 -0.048 0.000 2.097 86 K HA -0.087 4.236 4.320 0.005 0.000 0.205 86 K C 1.917 178.502 176.600 -0.024 0.000 1.050 86 K CA 1.027 57.315 56.287 0.002 0.000 0.938 86 K CB 0.173 32.709 32.500 0.060 0.000 0.718 86 K HN -0.016 nan 8.250 nan 0.000 0.442 87 V N 1.699 121.575 119.914 -0.063 0.000 2.427 87 V HA -0.212 3.911 4.120 0.005 0.000 0.248 87 V C 2.235 178.312 176.094 -0.029 0.000 1.051 87 V CA 1.358 63.642 62.300 -0.027 0.000 1.048 87 V CB -0.316 31.505 31.823 -0.003 0.000 0.666 87 V HN 0.315 nan 8.190 nan 0.000 0.456 88 L N 0.176 121.365 121.223 -0.056 0.000 2.131 88 L HA -0.147 4.196 4.340 0.005 0.000 0.210 88 L C 2.729 179.576 176.870 -0.039 0.000 1.092 88 L CA 1.410 56.213 54.840 -0.061 0.000 0.759 88 L CB -0.793 41.204 42.059 -0.104 0.000 0.903 88 L HN 0.368 nan 8.230 nan 0.000 0.435 89 A N 0.240 123.043 122.820 -0.028 0.000 1.902 89 A HA -0.251 4.072 4.320 0.005 0.000 0.217 89 A C 2.454 180.035 177.584 -0.006 0.000 1.181 89 A CA 1.811 53.840 52.037 -0.013 0.000 0.623 89 A CB -0.561 18.440 19.000 0.001 0.000 0.818 89 A HN 0.356 nan 8.150 nan 0.000 0.443 90 R N -0.243 120.260 120.500 0.004 0.000 2.081 90 R HA -0.098 4.245 4.340 0.005 0.000 0.235 90 R C 2.270 178.572 176.300 0.005 0.000 1.131 90 R CA 1.735 57.844 56.100 0.015 0.000 0.960 90 R CB -0.318 30.005 30.300 0.040 0.000 0.856 90 R HN 0.471 nan 8.270 nan 0.000 0.436 91 S N 0.754 116.456 115.700 0.003 0.000 2.370 91 S HA -0.131 4.342 4.470 0.005 0.000 0.226 91 S C 1.644 176.239 174.600 -0.009 0.000 1.033 91 S CA 1.526 59.727 58.200 0.003 0.000 1.011 91 S CB -0.091 63.106 63.200 -0.005 0.000 0.852 91 S HN 0.398 nan 8.310 nan 0.000 0.457 92 K N 0.775 121.168 120.400 -0.011 0.000 2.057 92 K HA -0.068 4.255 4.320 0.005 0.000 0.207 92 K C 2.396 178.976 176.600 -0.034 0.000 1.049 92 K CA 0.994 57.276 56.287 -0.007 0.000 0.931 92 K CB -0.126 32.371 32.500 -0.005 0.000 0.714 92 K HN 0.243 nan 8.250 nan 0.000 0.440 93 Q N 0.469 120.238 119.800 -0.051 0.000 2.119 93 Q HA -0.101 4.242 4.340 0.005 0.000 0.201 93 Q C 2.317 178.196 176.000 -0.202 0.000 0.972 93 Q CA 1.079 56.824 55.803 -0.097 0.000 0.847 93 Q CB -0.323 28.371 28.738 -0.074 0.000 0.903 93 Q HN 0.153 nan 8.270 nan 0.000 0.433 94 V N 1.213 121.012 119.914 -0.191 0.000 2.295 94 V HA -0.240 3.883 4.120 0.005 0.000 0.246 94 V C 2.465 178.392 176.094 -0.279 0.000 1.049 94 V CA 1.369 63.476 62.300 -0.322 0.000 1.024 94 V CB -0.647 31.122 31.823 -0.090 0.000 0.648 94 V HN 0.253 nan 8.190 nan 0.000 0.447 95 L N -0.398 120.756 121.223 -0.115 0.000 2.127 95 L HA -0.221 4.122 4.340 0.005 0.000 0.211 95 L C 2.735 179.584 176.870 -0.036 0.000 1.089 95 L CA 1.759 56.570 54.840 -0.048 0.000 0.757 95 L CB -0.493 41.588 42.059 0.036 0.000 0.899 95 L HN 0.276 nan 8.230 nan 0.000 0.434 96 R N -0.615 119.841 120.500 -0.074 0.000 2.092 96 R HA -0.169 4.174 4.340 0.005 0.000 0.231 96 R C 2.390 178.624 176.300 -0.110 0.000 1.119 96 R CA 1.135 57.204 56.100 -0.053 0.000 0.970 96 R CB 0.065 30.332 30.300 -0.054 0.000 0.864 96 R HN 0.340 nan 8.270 nan 0.000 0.440 97 Q N 0.588 120.214 119.800 -0.289 0.000 2.050 97 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 97 Q C 2.287 178.132 176.000 -0.258 0.000 0.980 97 Q CA 1.258 56.826 55.803 -0.391 0.000 0.840 97 Q CB -0.360 27.818 28.738 -0.934 0.000 0.898 97 Q HN 0.395 nan 8.270 nan 0.000 0.424 98 L N 0.399 121.483 121.223 -0.231 0.000 2.079 98 L HA -0.202 4.141 4.340 0.005 0.000 0.210 98 L C 2.304 179.310 176.870 0.227 0.000 1.081 98 L CA 1.457 56.308 54.840 0.018 0.000 0.752 98 L CB -0.542 41.545 42.059 0.046 0.000 0.896 98 L HN 0.227 nan 8.230 nan 0.000 0.433 99 T N -1.604 113.104 114.554 0.255 0.000 2.851 99 T HA -0.088 4.265 4.350 0.005 0.000 0.262 99 T C 1.759 176.620 174.700 0.269 0.000 1.043 99 T CA 0.714 63.041 62.100 0.377 0.000 1.140 99 T CB -0.022 69.016 68.868 0.284 0.000 0.872 99 T HN 0.260 nan 8.240 nan 0.000 0.446 100 E N 1.823 122.090 120.200 0.113 0.000 2.150 100 E HA -0.154 4.199 4.350 0.005 0.000 0.193 100 E C 2.388 179.022 176.600 0.057 0.000 0.985 100 E CA 0.853 57.301 56.400 0.079 0.000 0.814 100 E CB -0.251 29.464 29.700 0.025 0.000 0.752 100 E HN 0.749 nan 8.360 nan 0.000 0.466 101 Q N -0.563 119.222 119.800 -0.025 0.000 2.436 101 Q HA -0.130 4.213 4.340 0.005 0.000 0.209 101 Q C 1.567 177.498 176.000 -0.114 0.000 0.965 101 Q CA 0.633 56.387 55.803 -0.082 0.000 0.910 101 Q CB -0.604 28.064 28.738 -0.117 0.000 0.980 101 Q HN 0.266 nan 8.270 nan 0.000 0.491 102 W N 1.599 122.900 121.300 0.001 0.000 2.341 102 W HA -0.136 4.526 4.660 0.004 0.000 0.283 102 W C 2.349 178.848 176.519 -0.033 0.000 1.215 102 W CA 1.208 58.527 57.345 -0.044 0.000 1.211 102 W CB -0.059 29.334 29.460 -0.110 0.000 1.131 102 W HN 0.148 nan 8.180 nan 0.000 0.552 103 S N 0.149 115.952 115.700 0.173 0.000 2.419 103 S HA -0.185 4.288 4.470 0.005 0.000 0.235 103 S C 1.807 176.455 174.600 0.080 0.000 1.019 103 S CA 1.437 59.702 58.200 0.107 0.000 0.982 103 S CB -0.559 62.688 63.200 0.079 0.000 0.789 103 S HN 0.109 nan 8.310 nan 0.000 0.490 104 V N 1.181 121.130 119.914 0.059 0.000 2.323 104 V HA -0.068 4.055 4.120 0.005 0.000 0.244 104 V C 2.127 178.259 176.094 0.065 0.000 1.041 104 V CA 1.268 63.596 62.300 0.047 0.000 1.025 104 V CB -0.572 31.262 31.823 0.018 0.000 0.656 104 V HN 0.366 nan 8.190 nan 0.000 0.451 105 L N 0.197 121.466 121.223 0.077 0.000 2.362 105 L HA -0.051 4.292 4.340 0.005 0.000 0.219 105 L C 2.205 179.137 176.870 0.105 0.000 1.134 105 L CA 1.601 56.505 54.840 0.107 0.000 0.807 105 L CB -0.690 41.458 42.059 0.148 0.000 0.927 105 L HN 0.370 nan 8.230 nan 0.000 0.447 106 E N -1.309 118.949 120.200 0.096 0.000 2.478 106 E HA -0.119 4.234 4.350 0.005 0.000 0.198 106 E C 1.446 178.073 176.600 0.045 0.000 1.046 106 E CA 1.051 57.482 56.400 0.052 0.000 0.870 106 E CB -0.065 29.660 29.700 0.041 0.000 0.818 106 E HN 0.637 nan 8.360 nan 0.000 0.527 107 T N -0.981 113.611 114.554 0.064 0.000 3.169 107 T HA 0.088 4.441 4.350 0.005 0.000 0.250 107 T C 0.457 175.210 174.700 0.087 0.000 1.111 107 T CA -0.278 61.864 62.100 0.069 0.000 1.010 107 T CB -0.068 68.844 68.868 0.074 0.000 0.984 107 T HN -0.087 nan 8.240 nan 0.000 0.537 108 L N 3.730 125.005 121.223 0.087 0.000 2.265 108 L HA 0.533 4.876 4.340 0.005 0.000 0.288 108 L C 0.295 177.202 176.870 0.063 0.000 1.058 108 L CA -0.107 54.797 54.840 0.108 0.000 0.809 108 L CB 1.194 43.329 42.059 0.126 0.000 1.179 108 L HN 0.361 nan 8.230 nan 0.000 0.429 109 T N 2.074 116.678 114.554 0.083 0.000 2.927 109 T HA 0.538 4.891 4.350 0.005 0.000 0.281 109 T C -1.984 172.747 174.700 0.051 0.000 0.998 109 T CA -1.782 60.349 62.100 0.051 0.000 1.019 109 T CB 1.347 70.248 68.868 0.056 0.000 1.061 109 T HN 0.447 nan 8.240 nan 0.000 0.518 110 P HA -0.104 nan 4.420 nan 0.000 0.215 110 P C 1.854 179.176 177.300 0.036 0.000 1.153 110 P CA 1.375 64.494 63.100 0.030 0.000 0.853 110 P CB -0.159 31.545 31.700 0.006 0.000 0.788 111 S N -0.553 115.169 115.700 0.037 0.000 2.423 111 S HA -0.149 4.324 4.470 0.005 0.000 0.231 111 S C 1.842 176.488 174.600 0.077 0.000 1.014 111 S CA 0.998 59.223 58.200 0.040 0.000 0.965 111 S CB -1.066 62.160 63.200 0.043 0.000 0.785 111 S HN 0.244 nan 8.310 nan 0.000 0.495 112 E N 0.273 120.545 120.200 0.121 0.000 2.028 112 E HA -0.117 4.236 4.350 0.005 0.000 0.191 112 E C 1.891 178.524 176.600 0.055 0.000 0.988 112 E CA 1.244 57.774 56.400 0.216 0.000 0.799 112 E CB -0.331 29.534 29.700 0.275 0.000 0.755 112 E HN 0.577 nan 8.360 nan 0.000 0.447 113 Y N 1.021 121.187 120.300 -0.222 0.000 2.165 113 Y HA -0.200 4.353 4.550 0.005 0.000 0.286 113 Y C 2.057 177.513 175.900 -0.741 0.000 1.155 113 Y CA 1.231 58.930 58.100 -0.669 0.000 1.164 113 Y CB -0.068 38.119 38.460 -0.455 0.000 0.978 113 Y HN 0.016 nan 8.280 nan 0.000 0.513 114 M N -0.448 118.931 119.600 -0.368 0.000 2.539 114 M HA -0.095 4.388 4.480 0.005 0.000 0.261 114 M C 2.208 178.310 176.300 -0.331 0.000 1.069 114 M CA 1.202 56.280 55.300 -0.371 0.000 1.081 114 M CB -1.792 30.709 32.600 -0.165 0.000 1.412 114 M HN 0.424 nan 8.290 nan 0.000 0.482 115 G N -0.670 107.962 108.800 -0.280 0.000 2.534 115 G HA2 -0.119 3.844 3.960 0.005 0.000 0.217 115 G HA3 -0.119 3.844 3.960 0.005 0.000 0.217 115 G C 0.972 175.812 174.900 -0.098 0.000 1.128 115 G CA 0.469 45.529 45.100 -0.067 0.000 0.784 115 G HN 0.596 nan 8.290 nan 0.000 0.542 116 F N -2.732 116.956 119.950 -0.437 0.000 2.974 116 F HA 0.480 5.009 4.527 0.004 0.000 0.357 116 F C 1.557 177.070 175.800 -0.479 0.000 1.114 116 F CA -0.665 57.102 58.000 -0.389 0.000 1.099 116 F CB 0.100 38.870 39.000 -0.384 0.000 1.205 116 F HN -0.053 nan 8.300 nan 0.000 0.535 117 R N 1.958 121.818 120.500 -1.066 0.000 2.117 117 R HA -0.208 4.135 4.340 0.005 0.000 0.243 117 R C 1.467 177.500 176.300 -0.445 0.000 1.143 117 R CA 2.642 58.127 56.100 -1.026 0.000 0.968 117 R CB -0.518 29.064 30.300 -1.197 0.000 0.863 117 R HN 0.547 nan 8.270 nan 0.000 0.444 118 D N -0.041 120.171 120.400 -0.314 0.000 2.218 118 D HA -0.155 4.488 4.640 0.005 0.000 0.204 118 D C 1.800 178.041 176.300 -0.097 0.000 0.976 118 D CA 1.237 55.136 54.000 -0.169 0.000 0.853 118 D CB -0.554 40.169 40.800 -0.128 0.000 0.939 118 D HN 0.299 nan 8.370 nan 0.000 0.481 119 V N -1.366 118.506 119.914 -0.070 0.000 3.141 119 V HA 0.004 4.127 4.120 0.005 0.000 0.265 119 V C 1.999 178.095 176.094 0.003 0.000 1.126 119 V CA 0.810 63.102 62.300 -0.014 0.000 1.141 119 V CB -0.914 30.924 31.823 0.025 0.000 0.743 119 V HN 0.235 nan 8.190 nan 0.000 0.492 120 L N 0.905 122.121 121.223 -0.013 0.000 2.395 120 L HA 0.388 4.731 4.340 0.005 0.000 0.218 120 L C 2.017 178.903 176.870 0.027 0.000 1.130 120 L CA 0.677 55.541 54.840 0.039 0.000 0.826 120 L CB -1.142 40.955 42.059 0.063 0.000 0.941 120 L HN 0.626 nan 8.230 nan 0.000 0.451 121 G N 1.299 110.095 108.800 -0.007 0.000 2.611 121 G HA2 -0.320 3.643 3.960 0.005 0.000 0.301 121 G HA3 -0.320 3.643 3.960 0.005 0.000 0.301 121 G C -1.760 173.139 174.900 -0.003 0.000 1.233 121 G CA 0.272 45.366 45.100 -0.011 0.000 0.993 121 G HN 0.253 nan 8.290 nan 0.000 0.553 122 P HA 0.219 nan 4.420 nan 0.000 0.255 122 P C 0.877 178.196 177.300 0.030 0.000 1.248 122 P CA 0.897 63.998 63.100 0.001 0.000 0.807 122 P CB -0.023 31.665 31.700 -0.020 0.000 1.150 123 S N -0.506 115.223 115.700 0.048 0.000 2.549 123 S HA 0.358 4.831 4.470 0.005 0.000 0.286 123 S C 0.236 174.922 174.600 0.143 0.000 1.314 123 S CA -0.135 58.116 58.200 0.085 0.000 1.062 123 S CB 0.085 63.346 63.200 0.102 0.000 0.865 123 S HN 0.109 nan 8.310 nan 0.000 0.498 124 S N 1.586 117.386 115.700 0.166 0.000 2.543 124 S HA 0.585 5.058 4.470 0.005 0.000 0.274 124 S C 0.951 175.693 174.600 0.237 0.000 1.149 124 S CA -0.249 58.082 58.200 0.218 0.000 0.866 124 S CB 0.841 64.172 63.200 0.219 0.000 1.111 124 S HN 1.132 nan 8.310 nan 0.000 0.457 125 G N 1.843 110.787 108.800 0.240 0.000 2.501 125 G HA2 -0.119 3.844 3.960 0.005 0.000 0.220 125 G HA3 -0.119 3.844 3.960 0.005 0.000 0.220 125 G C 1.016 176.052 174.900 0.228 0.000 1.114 125 G CA 0.781 45.999 45.100 0.196 0.000 0.757 125 G HN 0.740 nan 8.290 nan 0.000 0.559 126 F N 1.231 121.272 119.950 0.152 0.000 2.287 126 F HA -0.089 4.440 4.527 0.005 0.000 0.301 126 F C 2.375 178.296 175.800 0.201 0.000 1.069 126 F CA 1.408 59.524 58.000 0.194 0.000 1.372 126 F CB 0.134 39.249 39.000 0.193 0.000 1.056 126 F HN 0.259 nan 8.300 nan 0.000 0.523 127 Q N -0.419 119.480 119.800 0.166 0.000 2.222 127 Q HA 0.105 4.448 4.340 0.005 0.000 0.206 127 Q C 0.519 176.726 176.000 0.345 0.000 0.877 127 Q CA -0.084 55.770 55.803 0.085 0.000 0.958 127 Q CB 0.300 29.084 28.738 0.076 0.000 1.075 127 Q HN 0.154 nan 8.270 nan 0.000 0.483 128 S N 0.753 116.640 115.700 0.311 0.000 2.430 128 S HA 0.071 4.544 4.470 0.005 0.000 0.282 128 S C 0.871 175.679 174.600 0.346 0.000 1.186 128 S CA -0.454 57.930 58.200 0.306 0.000 1.060 128 S CB 0.377 63.713 63.200 0.226 0.000 0.966 128 S HN 0.416 nan 8.310 nan 0.000 0.501 129 L N 6.082 127.452 121.223 0.245 0.000 2.017 129 L HA -0.074 4.269 4.340 0.005 0.000 0.208 129 L C 2.433 179.285 176.870 -0.030 0.000 1.073 129 L CA 1.880 56.651 54.840 -0.114 0.000 0.745 129 L CB -0.715 41.221 42.059 -0.204 0.000 0.894 129 L HN 0.794 nan 8.230 nan 0.000 0.432 130 Q N -1.871 117.947 119.800 0.030 0.000 2.084 130 Q HA -0.274 4.069 4.340 0.005 0.000 0.202 130 Q C 2.192 178.257 176.000 0.109 0.000 0.978 130 Q CA 2.111 57.928 55.803 0.023 0.000 0.844 130 Q CB -0.485 28.250 28.738 -0.005 0.000 0.898 130 Q HN 0.623 nan 8.270 nan 0.000 0.426 131 Y N 1.349 121.668 120.300 0.031 0.000 2.128 131 Y HA -0.278 4.274 4.550 0.005 0.000 0.284 131 Y C 2.449 178.401 175.900 0.086 0.000 1.154 131 Y CA 1.827 59.946 58.100 0.031 0.000 1.149 131 Y CB -0.018 38.448 38.460 0.011 0.000 0.976 131 Y HN -0.094 nan 8.280 nan 0.000 0.505 132 R N -0.460 120.110 120.500 0.117 0.000 2.092 132 R HA -0.194 4.149 4.340 0.005 0.000 0.231 132 R C 2.164 178.428 176.300 -0.060 0.000 1.119 132 R CA 1.805 57.914 56.100 0.014 0.000 0.970 132 R CB -1.416 28.943 30.300 0.099 0.000 0.864 132 R HN 0.599 nan 8.270 nan 0.000 0.440 133 Y N 0.201 120.413 120.300 -0.147 0.000 2.081 133 Y HA -0.268 4.284 4.550 0.005 0.000 0.280 133 Y C 1.758 177.563 175.900 -0.160 0.000 1.163 133 Y CA 1.942 59.955 58.100 -0.145 0.000 1.135 133 Y CB -0.113 38.269 38.460 -0.131 0.000 0.970 133 Y HN -0.008 nan 8.280 nan 0.000 0.498 134 I N 0.553 121.149 120.570 0.043 0.000 2.179 134 I HA -0.268 3.905 4.170 0.005 0.000 0.242 134 I C 2.332 178.268 176.117 -0.301 0.000 1.088 134 I CA 1.540 62.784 61.300 -0.093 0.000 1.357 134 I CB -1.367 36.603 38.000 -0.049 0.000 1.051 134 I HN 0.388 nan 8.210 nan 0.000 0.409 135 E N 0.521 120.513 120.200 -0.347 0.000 2.058 135 E HA -0.254 4.099 4.350 0.005 0.000 0.194 135 E C 2.497 178.973 176.600 -0.206 0.000 0.997 135 E CA 2.076 58.289 56.400 -0.311 0.000 0.801 135 E CB -0.480 29.074 29.700 -0.243 0.000 0.746 135 E HN 0.570 nan 8.360 nan 0.000 0.450 136 F N 1.345 121.175 119.950 -0.199 0.000 2.113 136 F HA -0.092 4.438 4.527 0.005 0.000 0.297 136 F C 2.463 178.128 175.800 -0.225 0.000 1.103 136 F CA 1.479 59.376 58.000 -0.171 0.000 1.248 136 F CB -0.989 37.893 39.000 -0.198 0.000 0.999 136 F HN 0.028 nan 8.300 nan 0.000 0.475 137 L N 0.179 121.197 121.223 -0.341 0.000 2.042 137 L HA -0.113 4.230 4.340 0.005 0.000 0.210 137 L C 2.229 178.946 176.870 -0.254 0.000 1.076 137 L CA 1.696 56.343 54.840 -0.321 0.000 0.749 137 L CB -0.927 40.928 42.059 -0.340 0.000 0.893 137 L HN 0.421 nan 8.230 nan 0.000 0.432 138 L N -1.516 119.480 121.223 -0.377 0.000 2.395 138 L HA 0.124 4.467 4.340 0.005 0.000 0.218 138 L C 1.683 178.379 176.870 -0.289 0.000 1.130 138 L CA 0.794 55.314 54.840 -0.533 0.000 0.826 138 L CB -0.419 40.816 42.059 -1.372 0.000 0.941 138 L HN 0.568 nan 8.230 nan 0.000 0.451 139 G N -0.732 108.011 108.800 -0.095 0.000 2.367 139 G HA2 -0.239 3.724 3.960 0.005 0.000 0.181 139 G HA3 -0.239 3.724 3.960 0.005 0.000 0.181 139 G C 0.253 175.247 174.900 0.158 0.000 1.000 139 G CA -0.201 44.964 45.100 0.107 0.000 0.693 139 G HN 0.241 nan 8.290 nan 0.000 0.480 140 N N 1.671 120.480 118.700 0.182 0.000 3.103 140 N HA 0.256 4.999 4.740 0.005 0.000 0.305 140 N C 0.207 175.760 175.510 0.071 0.000 1.232 140 N CA 0.256 53.373 53.050 0.110 0.000 1.190 140 N CB -0.337 38.205 38.487 0.091 0.000 1.461 140 N HN 0.431 nan 8.380 nan 0.000 0.538 141 K N 1.316 121.765 120.400 0.083 0.000 2.276 141 K HA 0.206 4.529 4.320 0.005 0.000 0.283 141 K C -0.481 176.169 176.600 0.084 0.000 1.044 141 K CA -0.423 55.908 56.287 0.074 0.000 0.944 141 K CB 0.562 33.117 32.500 0.091 0.000 1.012 141 K HN 0.244 nan 8.250 nan 0.000 0.472 142 N N 3.867 122.620 118.700 0.087 0.000 2.594 142 N HA 0.214 4.956 4.740 0.005 0.000 0.280 142 N C -2.481 173.095 175.510 0.110 0.000 1.156 142 N CA -1.916 51.197 53.050 0.105 0.000 0.831 142 N CB 1.612 40.176 38.487 0.129 0.000 1.379 142 N HN 0.156 nan 8.380 nan 0.000 0.536 143 P HA -0.084 nan 4.420 nan 0.000 0.219 143 P C 0.896 178.265 177.300 0.115 0.000 1.146 143 P CA 1.124 64.282 63.100 0.096 0.000 0.808 143 P CB 0.455 32.203 31.700 0.080 0.000 0.779 144 Q N -1.620 118.257 119.800 0.129 0.000 2.368 144 Q HA -0.118 4.225 4.340 0.005 0.000 0.210 144 Q C 1.757 177.865 176.000 0.179 0.000 0.982 144 Q CA 0.965 56.857 55.803 0.148 0.000 0.884 144 Q CB -0.347 28.490 28.738 0.165 0.000 0.933 144 Q HN 0.280 nan 8.270 nan 0.000 0.460 145 M N -0.308 119.404 119.600 0.187 0.000 2.388 145 M HA -0.044 4.439 4.480 0.005 0.000 0.265 145 M C 1.965 178.427 176.300 0.271 0.000 1.088 145 M CA 0.933 56.360 55.300 0.212 0.000 1.134 145 M CB -0.508 32.218 32.600 0.209 0.000 1.384 145 M HN 0.269 nan 8.290 nan 0.000 0.447 146 L N 0.706 122.064 121.223 0.224 0.000 2.051 146 L HA -0.299 4.044 4.340 0.005 0.000 0.214 146 L C 2.745 179.757 176.870 0.237 0.000 1.076 146 L CA 1.730 56.709 54.840 0.231 0.000 0.758 146 L CB -0.908 41.233 42.059 0.137 0.000 0.890 146 L HN 0.465 nan 8.230 nan 0.000 0.433 147 Q N -0.423 119.477 119.800 0.168 0.000 2.167 147 Q HA -0.146 4.197 4.340 0.005 0.000 0.202 147 Q C 2.092 178.154 176.000 0.104 0.000 0.970 147 Q CA 1.650 57.530 55.803 0.128 0.000 0.855 147 Q CB -0.679 28.122 28.738 0.106 0.000 0.911 147 Q HN 0.365 nan 8.270 nan 0.000 0.438 148 V N 0.534 120.474 119.914 0.043 0.000 2.546 148 V HA -0.210 3.913 4.120 0.005 0.000 0.254 148 V C 1.110 177.043 176.094 -0.268 0.000 1.076 148 V CA 1.562 63.760 62.300 -0.170 0.000 1.087 148 V CB -0.624 30.933 31.823 -0.444 0.000 0.674 148 V HN 0.334 nan 8.190 nan 0.000 0.470 149 F N -0.536 119.492 119.950 0.129 0.000 2.684 149 F HA 0.512 5.042 4.527 0.005 0.000 0.298 149 F C 1.813 177.564 175.800 -0.082 0.000 1.120 149 F CA 0.323 58.332 58.000 0.014 0.000 1.332 149 F CB -0.518 38.448 39.000 -0.058 0.000 0.986 149 F HN 0.005 nan 8.300 nan 0.000 0.524 150 A N 0.131 123.042 122.820 0.152 0.000 2.024 150 A HA -0.244 4.079 4.320 0.005 0.000 0.220 150 A C 1.949 179.582 177.584 0.082 0.000 1.164 150 A CA 1.740 53.839 52.037 0.104 0.000 0.643 150 A CB -1.240 17.828 19.000 0.112 0.000 0.806 150 A HN 0.669 nan 8.150 nan 0.000 0.451 151 Y N -0.796 119.551 120.300 0.079 0.000 2.497 151 Y HA 0.163 4.716 4.550 0.005 0.000 0.292 151 Y C 0.410 176.359 175.900 0.082 0.000 1.137 151 Y CA 0.543 58.683 58.100 0.067 0.000 1.285 151 Y CB -0.133 38.358 38.460 0.051 0.000 0.991 151 Y HN 0.255 nan 8.280 nan 0.000 0.556 152 D N 0.707 120.726 120.400 -0.636 0.000 2.400 152 D HA 0.279 4.922 4.640 0.005 0.000 0.272 152 D C -2.353 173.823 176.300 -0.208 0.000 1.220 152 D CA -2.815 50.898 54.000 -0.478 0.000 0.897 152 D CB 1.399 41.743 40.800 -0.759 0.000 1.134 152 D HN -0.044 nan 8.370 nan 0.000 0.507 153 P HA -0.076 nan 4.420 nan 0.000 0.216 153 P C 1.170 178.442 177.300 -0.047 0.000 1.150 153 P CA 1.223 64.296 63.100 -0.045 0.000 0.837 153 P CB 0.332 32.022 31.700 -0.017 0.000 0.786 154 A N -0.013 122.774 122.820 -0.055 0.000 1.858 154 A HA -0.067 4.256 4.320 0.005 0.000 0.216 154 A C 2.524 180.066 177.584 -0.069 0.000 1.190 154 A CA 2.090 54.097 52.037 -0.050 0.000 0.617 154 A CB -1.902 17.071 19.000 -0.045 0.000 0.827 154 A HN 0.267 nan 8.150 nan 0.000 0.443 155 G N -1.047 107.692 108.800 -0.100 0.000 2.418 155 G HA2 -0.276 3.687 3.960 0.005 0.000 0.217 155 G HA3 -0.276 3.687 3.960 0.005 0.000 0.217 155 G C 1.637 176.444 174.900 -0.154 0.000 1.158 155 G CA 1.091 46.110 45.100 -0.136 0.000 0.771 155 G HN 0.622 nan 8.290 nan 0.000 0.545 156 Q N 0.141 119.878 119.800 -0.105 0.000 2.096 156 Q HA -0.068 4.274 4.340 0.005 0.000 0.204 156 Q C 2.811 178.786 176.000 -0.040 0.000 0.982 156 Q CA 1.542 57.315 55.803 -0.051 0.000 0.850 156 Q CB -0.295 28.456 28.738 0.023 0.000 0.901 156 Q HN 0.420 nan 8.270 nan 0.000 0.422 157 A N 0.906 123.707 122.820 -0.032 0.000 1.877 157 A HA -0.206 4.117 4.320 0.005 0.000 0.216 157 A C 2.039 179.616 177.584 -0.013 0.000 1.186 157 A CA 1.567 53.595 52.037 -0.015 0.000 0.620 157 A CB -0.459 18.534 19.000 -0.012 0.000 0.822 157 A HN 0.367 nan 8.150 nan 0.000 0.443 158 R N -1.134 119.353 120.500 -0.022 0.000 2.096 158 R HA -0.090 4.253 4.340 0.005 0.000 0.235 158 R C 2.042 178.368 176.300 0.043 0.000 1.127 158 R CA 1.358 57.466 56.100 0.014 0.000 0.968 158 R CB -0.523 29.773 30.300 -0.007 0.000 0.861 158 R HN 0.471 nan 8.270 nan 0.000 0.440 159 L N 0.991 122.199 121.223 -0.024 0.000 2.093 159 L HA -0.116 4.227 4.340 0.005 0.000 0.208 159 L C 2.307 179.153 176.870 -0.039 0.000 1.085 159 L CA 1.698 56.507 54.840 -0.052 0.000 0.755 159 L CB -0.350 41.602 42.059 -0.180 0.000 0.904 159 L HN 0.024 nan 8.230 nan 0.000 0.435 160 R N -0.553 119.938 120.500 -0.016 0.000 2.096 160 R HA -0.216 4.127 4.340 0.005 0.000 0.235 160 R C 2.273 178.574 176.300 0.002 0.000 1.127 160 R CA 1.645 57.748 56.100 0.004 0.000 0.968 160 R CB -0.214 30.096 30.300 0.017 0.000 0.861 160 R HN 0.598 nan 8.270 nan 0.000 0.440 161 E N -0.246 119.954 120.200 0.001 0.000 2.031 161 E HA -0.189 4.164 4.350 0.005 0.000 0.193 161 E C 1.846 178.426 176.600 -0.033 0.000 0.994 161 E CA 1.515 57.916 56.400 0.002 0.000 0.800 161 E CB -0.095 29.616 29.700 0.018 0.000 0.752 161 E HN 0.233 nan 8.360 nan 0.000 0.447 162 V N 0.794 120.654 119.914 -0.090 0.000 2.427 162 V HA -0.189 3.934 4.120 0.005 0.000 0.248 162 V C 2.344 178.351 176.094 -0.146 0.000 1.051 162 V CA 1.623 63.794 62.300 -0.216 0.000 1.048 162 V CB -0.302 31.181 31.823 -0.566 0.000 0.666 162 V HN 0.419 nan 8.190 nan 0.000 0.456 163 L N 0.751 121.922 121.223 -0.086 0.000 2.079 163 L HA -0.194 4.149 4.340 0.005 0.000 0.210 163 L C 2.261 179.164 176.870 0.056 0.000 1.081 163 L CA 2.340 57.172 54.840 -0.013 0.000 0.752 163 L CB -0.687 41.379 42.059 0.010 0.000 0.896 163 L HN 0.482 nan 8.230 nan 0.000 0.433 164 E N -0.392 119.842 120.200 0.057 0.000 2.478 164 E HA 0.218 4.571 4.350 0.005 0.000 0.194 164 E C 0.573 177.281 176.600 0.180 0.000 1.045 164 E CA 0.264 56.743 56.400 0.131 0.000 0.868 164 E CB 0.093 29.851 29.700 0.096 0.000 0.885 164 E HN 0.569 nan 8.360 nan 0.000 0.505 165 A N 2.229 125.064 122.820 0.026 0.000 2.306 165 A HA 0.480 4.803 4.320 0.005 0.000 0.330 165 A C -2.538 174.816 177.584 -0.384 0.000 1.146 165 A CA -1.837 50.107 52.037 -0.155 0.000 0.827 165 A CB 0.459 19.363 19.000 -0.160 0.000 1.178 165 A HN -0.176 nan 8.150 nan 0.000 0.490 166 P HA 0.083 nan 4.420 nan 0.000 0.266 166 P C 0.234 177.264 177.300 -0.451 0.000 1.193 166 P CA 0.175 62.605 63.100 -1.117 0.000 0.770 166 P CB 0.554 31.413 31.700 -1.401 0.000 0.836 167 S N 2.430 117.987 115.700 -0.239 0.000 2.655 167 S HA 0.128 4.601 4.470 0.005 0.000 0.265 167 S C 1.164 175.711 174.600 -0.089 0.000 1.240 167 S CA -0.514 57.623 58.200 -0.105 0.000 0.986 167 S CB -0.030 63.193 63.200 0.039 0.000 0.985 167 S HN 0.343 nan 8.310 nan 0.000 0.562 168 L N 0.556 121.750 121.223 -0.048 0.000 2.043 168 L HA -0.077 4.266 4.340 0.005 0.000 0.212 168 L C 2.156 179.058 176.870 0.054 0.000 1.075 168 L CA 2.060 56.881 54.840 -0.031 0.000 0.752 168 L CB -1.479 40.554 42.059 -0.044 0.000 0.891 168 L HN 0.869 nan 8.230 nan 0.000 0.432 169 Y N 0.692 121.004 120.300 0.020 0.000 2.200 169 Y HA -0.194 4.359 4.550 0.005 0.000 0.290 169 Y C 2.450 178.366 175.900 0.025 0.000 1.137 169 Y CA 2.114 60.240 58.100 0.043 0.000 1.163 169 Y CB -0.294 38.313 38.460 0.245 0.000 0.988 169 Y HN 0.420 nan 8.280 nan 0.000 0.518 170 E N -0.408 119.759 120.200 -0.056 0.000 2.106 170 E HA -0.170 4.183 4.350 0.005 0.000 0.192 170 E C 2.024 178.524 176.600 -0.167 0.000 0.984 170 E CA 1.111 57.418 56.400 -0.154 0.000 0.806 170 E CB -0.028 29.649 29.700 -0.038 0.000 0.750 170 E HN 0.464 nan 8.360 nan 0.000 0.458 171 E N 0.241 120.355 120.200 -0.142 0.000 2.150 171 E HA -0.173 4.180 4.350 0.005 0.000 0.193 171 E C 1.829 178.436 176.600 0.011 0.000 0.985 171 E CA 0.598 56.943 56.400 -0.092 0.000 0.814 171 E CB -0.197 29.442 29.700 -0.102 0.000 0.752 171 E HN 0.241 nan 8.360 nan 0.000 0.466 172 F N 1.646 121.502 119.950 -0.157 0.000 2.134 172 F HA -0.133 4.398 4.527 0.005 0.000 0.299 172 F C 2.095 177.837 175.800 -0.096 0.000 1.097 172 F CA 1.071 58.996 58.000 -0.124 0.000 1.264 172 F CB -0.394 38.496 39.000 -0.182 0.000 1.001 172 F HN -0.096 nan 8.300 nan 0.000 0.479 173 L N -0.152 120.826 121.223 -0.408 0.000 2.083 173 L HA -0.196 4.147 4.340 0.005 0.000 0.209 173 L C 2.629 179.319 176.870 -0.302 0.000 1.083 173 L CA 1.359 55.879 54.840 -0.532 0.000 0.752 173 L CB -0.616 41.036 42.059 -0.677 0.000 0.899 173 L HN 0.072 nan 8.230 nan 0.000 0.433 174 R N -0.975 119.442 120.500 -0.139 0.000 2.075 174 R HA -0.212 4.131 4.340 0.005 0.000 0.232 174 R C 2.319 178.608 176.300 -0.018 0.000 1.126 174 R CA 1.687 57.766 56.100 -0.035 0.000 0.963 174 R CB -0.654 29.655 30.300 0.014 0.000 0.858 174 R HN 0.285 nan 8.270 nan 0.000 0.435 175 Y N 1.887 122.128 120.300 -0.098 0.000 2.114 175 Y HA -0.236 4.317 4.550 0.005 0.000 0.282 175 Y C 1.883 177.794 175.900 0.019 0.000 1.165 175 Y CA 1.561 59.660 58.100 -0.003 0.000 1.148 175 Y CB -0.359 38.106 38.460 0.009 0.000 0.972 175 Y HN -0.059 nan 8.280 nan 0.000 0.504 176 L N 0.055 121.057 121.223 -0.369 0.000 2.083 176 L HA -0.232 4.111 4.340 0.005 0.000 0.209 176 L C 2.855 179.623 176.870 -0.170 0.000 1.083 176 L CA 1.140 55.715 54.840 -0.441 0.000 0.752 176 L CB -1.038 40.620 42.059 -0.667 0.000 0.899 176 L HN 0.411 nan 8.230 nan 0.000 0.433 177 A N 0.160 122.879 122.820 -0.168 0.000 1.902 177 A HA -0.205 4.118 4.320 0.005 0.000 0.217 177 A C 2.359 179.863 177.584 -0.133 0.000 1.181 177 A CA 1.410 53.384 52.037 -0.105 0.000 0.623 177 A CB -0.486 18.475 19.000 -0.066 0.000 0.818 177 A HN 0.328 nan 8.150 nan 0.000 0.443 178 R N -1.945 118.444 120.500 -0.184 0.000 2.193 178 R HA -0.087 4.256 4.340 0.005 0.000 0.229 178 R C 0.139 176.095 176.300 -0.574 0.000 1.110 178 R CA 1.125 57.013 56.100 -0.353 0.000 0.988 178 R CB -0.275 29.791 30.300 -0.392 0.000 0.871 178 R HN 0.568 nan 8.270 nan 0.000 0.458 179 F N -0.688 119.116 119.950 -0.244 0.000 2.850 179 F HA 0.296 4.826 4.527 0.005 0.000 0.306 179 F C 1.279 176.938 175.800 -0.235 0.000 1.162 179 F CA 0.169 58.040 58.000 -0.216 0.000 1.327 179 F CB 1.163 40.002 39.000 -0.269 0.000 0.953 179 F HN 0.119 nan 8.300 nan 0.000 0.507 180 G N -0.563 108.161 108.800 -0.128 0.000 2.195 180 G HA2 -0.300 3.663 3.960 0.005 0.000 0.246 180 G HA3 -0.300 3.663 3.960 0.005 0.000 0.246 180 G C 0.135 174.894 174.900 -0.236 0.000 0.984 180 G CA -0.298 44.697 45.100 -0.175 0.000 0.633 180 G HN 0.469 nan 8.290 nan 0.000 0.525 181 H N 0.470 119.449 119.070 -0.151 0.000 2.790 181 H HA 0.506 5.065 4.556 0.005 0.000 0.358 181 H C 1.097 176.318 175.328 -0.178 0.000 1.103 181 H CA 0.644 56.564 56.048 -0.214 0.000 1.426 181 H CB 1.121 30.690 29.762 -0.322 0.000 1.424 181 H HN 0.459 nan 8.280 nan 0.000 0.599 182 A N 4.861 127.649 122.820 -0.053 0.000 3.051 182 A HA 0.113 4.436 4.320 0.005 0.000 0.257 182 A C -0.143 177.410 177.584 -0.052 0.000 1.785 182 A CA -0.281 51.724 52.037 -0.053 0.000 1.420 182 A CB -1.060 17.912 19.000 -0.047 0.000 1.063 182 A HN 0.405 nan 8.150 nan 0.000 0.630 183 I N 1.645 122.185 120.570 -0.050 0.000 2.371 183 I HA 0.224 4.397 4.170 0.005 0.000 0.290 183 I C -2.019 174.152 176.117 0.089 0.000 1.028 183 I CA -2.412 58.878 61.300 -0.016 0.000 1.345 183 I CB 0.363 38.319 38.000 -0.073 0.000 1.407 183 I HN 0.219 nan 8.210 nan 0.000 0.501 184 P HA 0.005 nan 4.420 nan 0.000 0.267 184 P C 0.637 178.002 177.300 0.108 0.000 1.201 184 P CA -0.087 63.095 63.100 0.138 0.000 0.775 184 P CB 0.625 32.417 31.700 0.153 0.000 0.854 185 Q N 2.150 121.960 119.800 0.018 0.000 2.234 185 Q HA -0.262 4.081 4.340 0.005 0.000 0.206 185 Q C 1.956 177.928 176.000 -0.046 0.000 0.980 185 Q CA 1.951 57.751 55.803 -0.004 0.000 0.869 185 Q CB -0.431 28.292 28.738 -0.025 0.000 0.912 185 Q HN 0.561 nan 8.270 nan 0.000 0.436 186 Q N -1.630 118.073 119.800 -0.162 0.000 2.234 186 Q HA -0.210 4.133 4.340 0.005 0.000 0.206 186 Q C 0.976 176.811 176.000 -0.274 0.000 0.980 186 Q CA 1.611 57.241 55.803 -0.288 0.000 0.869 186 Q CB -0.582 27.898 28.738 -0.430 0.000 0.912 186 Q HN 0.502 nan 8.270 nan 0.000 0.436 187 Y N 1.165 121.502 120.300 0.062 0.000 2.616 187 Y HA -0.002 4.551 4.550 0.005 0.000 0.296 187 Y C 2.153 178.206 175.900 0.255 0.000 1.154 187 Y CA 0.544 58.754 58.100 0.184 0.000 1.325 187 Y CB 0.033 38.579 38.460 0.143 0.000 1.007 187 Y HN 0.168 nan 8.280 nan 0.000 0.542 188 Q N 0.217 120.150 119.800 0.223 0.000 2.172 188 Q HA 0.197 4.540 4.340 0.005 0.000 0.200 188 Q C 0.475 176.615 176.000 0.233 0.000 0.964 188 Q CA 0.989 56.907 55.803 0.191 0.000 0.855 188 Q CB 0.127 28.917 28.738 0.086 0.000 0.918 188 Q HN 0.341 nan 8.270 nan 0.000 0.444 189 A N 0.462 123.342 122.820 0.099 0.000 2.560 189 A HA 0.623 4.946 4.320 0.005 0.000 0.300 189 A C -0.850 176.520 177.584 -0.357 0.000 1.062 189 A CA -0.806 51.225 52.037 -0.009 0.000 0.767 189 A CB 1.204 20.224 19.000 0.033 0.000 1.288 189 A HN 0.264 nan 8.150 nan 0.000 0.396 190 R N 0.532 120.548 120.500 -0.806 0.000 2.764 190 R HA 0.556 4.899 4.340 0.005 0.000 0.276 190 R C -1.647 174.074 176.300 -0.965 0.000 1.021 190 R CA -0.832 54.794 56.100 -0.791 0.000 0.870 190 R CB 0.451 30.292 30.300 -0.765 0.000 1.293 190 R HN 0.470 nan 8.270 nan 0.000 0.469 191 D N 0.466 120.534 120.400 -0.553 0.000 2.383 191 D HA 0.110 4.753 4.640 0.005 0.000 0.245 191 D C -0.099 176.048 176.300 -0.255 0.000 1.263 191 D CA -0.327 53.468 54.000 -0.342 0.000 0.936 191 D CB 0.032 40.736 40.800 -0.160 0.000 1.053 191 D HN 0.484 nan 8.370 nan 0.000 0.507 192 W N 1.751 123.073 121.300 0.036 0.000 2.611 192 W HA -0.065 4.598 4.660 0.005 0.000 0.251 192 W C 2.399 178.945 176.519 0.046 0.000 1.265 192 W CA 0.655 58.030 57.345 0.051 0.000 1.295 192 W CB -0.259 29.224 29.460 0.039 0.000 1.129 192 W HN 0.434 nan 8.180 nan 0.000 0.630 193 T N -1.891 112.779 114.554 0.193 0.000 3.007 193 T HA 0.159 4.512 4.350 0.005 0.000 0.270 193 T C 0.963 175.732 174.700 0.115 0.000 1.107 193 T CA 0.519 62.699 62.100 0.133 0.000 1.118 193 T CB -0.355 68.564 68.868 0.086 0.000 0.889 193 T HN 0.012 nan 8.240 nan 0.000 0.506 194 A N 1.298 124.184 122.820 0.110 0.000 2.320 194 A HA 0.766 5.089 4.320 0.005 0.000 0.287 194 A C 0.685 178.359 177.584 0.151 0.000 1.181 194 A CA -0.480 51.615 52.037 0.098 0.000 0.831 194 A CB 0.028 19.060 19.000 0.053 0.000 1.102 194 A HN 0.730 nan 8.150 nan 0.000 0.513 195 A N 2.298 125.201 122.820 0.137 0.000 2.540 195 A HA 0.340 4.663 4.320 0.005 0.000 0.239 195 A C 0.420 178.132 177.584 0.214 0.000 1.061 195 A CA 0.104 52.245 52.037 0.173 0.000 0.758 195 A CB -0.496 18.578 19.000 0.122 0.000 0.991 195 A HN 1.139 nan 8.150 nan 0.000 0.502 196 H N 1.412 120.609 119.070 0.211 0.000 3.034 196 H HA 0.285 4.844 4.556 0.005 0.000 0.324 196 H C -0.019 175.433 175.328 0.205 0.000 1.015 196 H CA 1.198 57.405 56.048 0.265 0.000 1.429 196 H CB 0.600 30.593 29.762 0.384 0.000 1.429 196 H HN 0.580 nan 8.280 nan 0.000 0.585 197 V N 5.275 124.962 119.914 -0.380 0.000 2.435 197 V HA 0.607 4.730 4.120 0.005 0.000 0.290 197 V C -0.039 175.840 176.094 -0.359 0.000 1.030 197 V CA -0.298 61.852 62.300 -0.250 0.000 0.881 197 V CB 0.479 32.237 31.823 -0.109 0.000 0.983 197 V HN 1.207 nan 8.190 nan 0.000 0.445 198 A N 4.913 127.696 122.820 -0.062 0.000 2.600 198 A HA 0.124 4.447 4.320 0.005 0.000 0.244 198 A C 0.166 177.805 177.584 0.092 0.000 1.016 198 A CA 0.942 53.037 52.037 0.096 0.000 0.778 198 A CB -0.293 18.771 19.000 0.107 0.000 0.920 198 A HN 1.011 nan 8.150 nan 0.000 0.513 199 D N 1.929 122.459 120.400 0.216 0.000 2.454 199 D HA 0.307 4.950 4.640 0.005 0.000 0.247 199 D C 0.081 176.508 176.300 0.213 0.000 1.129 199 D CA -0.548 53.581 54.000 0.215 0.000 0.877 199 D CB 0.837 41.844 40.800 0.346 0.000 1.082 199 D HN 0.409 nan 8.370 nan 0.000 0.537 200 D N 1.329 121.818 120.400 0.148 0.000 2.265 200 D HA -0.144 4.499 4.640 0.005 0.000 0.208 200 D C 1.868 178.244 176.300 0.127 0.000 0.977 200 D CA 1.285 55.364 54.000 0.131 0.000 0.871 200 D CB -0.056 40.799 40.800 0.092 0.000 0.925 200 D HN 0.585 nan 8.370 nan 0.000 0.485 201 T N -2.009 112.621 114.554 0.127 0.000 3.118 201 T HA 0.030 4.383 4.350 0.005 0.000 0.260 201 T C 1.890 176.648 174.700 0.097 0.000 1.139 201 T CA 0.188 62.349 62.100 0.101 0.000 1.085 201 T CB -0.271 68.652 68.868 0.092 0.000 0.934 201 T HN 0.144 nan 8.240 nan 0.000 0.518 202 L N -0.114 121.197 121.223 0.147 0.000 2.509 202 L HA 0.295 4.638 4.340 0.005 0.000 0.222 202 L C 2.971 179.933 176.870 0.153 0.000 1.123 202 L CA 0.117 55.025 54.840 0.113 0.000 0.856 202 L CB -0.404 41.807 42.059 0.253 0.000 0.985 202 L HN 0.227 nan 8.230 nan 0.000 0.456 203 R N 1.157 121.769 120.500 0.187 0.000 2.083 203 R HA -0.175 4.168 4.340 0.005 0.000 0.237 203 R C -0.510 175.871 176.300 0.134 0.000 1.137 203 R CA 1.831 58.048 56.100 0.195 0.000 0.951 203 R CB -0.992 29.394 30.300 0.144 0.000 0.851 203 R HN 0.200 nan 8.270 nan 0.000 0.434 204 P HA -0.105 nan 4.420 nan 0.000 0.218 204 P C 1.326 178.620 177.300 -0.009 0.000 1.149 204 P CA 0.961 64.083 63.100 0.037 0.000 0.817 204 P CB 0.041 31.753 31.700 0.019 0.000 0.785 205 V N -1.352 118.498 119.914 -0.107 0.000 2.295 205 V HA -0.226 3.897 4.120 0.005 0.000 0.246 205 V C 2.095 178.021 176.094 -0.279 0.000 1.049 205 V CA 1.863 63.993 62.300 -0.283 0.000 1.024 205 V CB -1.330 30.161 31.823 -0.554 0.000 0.648 205 V HN -0.019 nan 8.190 nan 0.000 0.447 206 F N 0.305 120.293 119.950 0.063 0.000 2.293 206 F HA 0.001 4.531 4.527 0.005 0.000 0.297 206 F C 2.375 178.312 175.800 0.228 0.000 1.089 206 F CA 0.876 58.973 58.000 0.162 0.000 1.377 206 F CB -0.629 38.495 39.000 0.206 0.000 1.051 206 F HN 0.178 nan 8.300 nan 0.000 0.511 207 E N 0.138 120.507 120.200 0.281 0.000 2.058 207 E HA -0.255 4.098 4.350 0.005 0.000 0.194 207 E C 2.359 179.076 176.600 0.194 0.000 0.997 207 E CA 1.160 57.686 56.400 0.211 0.000 0.801 207 E CB -0.222 29.557 29.700 0.132 0.000 0.746 207 E HN 0.275 nan 8.360 nan 0.000 0.450 208 R N 0.782 121.356 120.500 0.123 0.000 2.081 208 R HA -0.156 4.187 4.340 0.005 0.000 0.235 208 R C 2.301 178.678 176.300 0.130 0.000 1.131 208 R CA 1.241 57.401 56.100 0.099 0.000 0.960 208 R CB -0.222 30.083 30.300 0.009 0.000 0.856 208 R HN 0.161 nan 8.270 nan 0.000 0.436 209 I N -0.327 120.279 120.570 0.060 0.000 2.179 209 I HA -0.296 3.877 4.170 0.005 0.000 0.242 209 I C 1.767 177.948 176.117 0.106 0.000 1.088 209 I CA 1.428 62.767 61.300 0.065 0.000 1.357 209 I CB -0.294 37.715 38.000 0.016 0.000 1.051 209 I HN 0.207 nan 8.210 nan 0.000 0.409 210 Y N 0.671 121.054 120.300 0.138 0.000 2.439 210 Y HA -0.133 4.420 4.550 0.005 0.000 0.292 210 Y C 2.165 178.057 175.900 -0.012 0.000 1.130 210 Y CA 0.986 59.126 58.100 0.066 0.000 1.254 210 Y CB -0.099 38.443 38.460 0.136 0.000 1.000 210 Y HN 0.211 nan 8.280 nan 0.000 0.554 211 E N -0.591 119.717 120.200 0.179 0.000 2.479 211 E HA 0.053 4.406 4.350 0.005 0.000 0.193 211 E C -0.168 176.479 176.600 0.079 0.000 1.049 211 E CA 0.116 56.584 56.400 0.114 0.000 0.870 211 E CB 0.213 29.985 29.700 0.119 0.000 0.944 211 E HN 0.389 nan 8.360 nan 0.000 0.492 212 N N 0.824 119.584 118.700 0.101 0.000 2.687 212 N HA 0.005 4.748 4.740 0.005 0.000 0.275 212 N C 0.478 176.009 175.510 0.035 0.000 1.789 212 N CA 0.178 53.277 53.050 0.081 0.000 0.806 212 N CB 1.333 39.913 38.487 0.155 0.000 1.256 212 N HN 0.052 nan 8.380 nan 0.000 0.500 213 T N -2.687 111.795 114.554 -0.120 0.000 2.881 213 T HA -0.107 4.246 4.350 0.005 0.000 0.270 213 T C 1.132 175.834 174.700 0.003 0.000 1.068 213 T CA 1.199 63.158 62.100 -0.234 0.000 1.131 213 T CB 0.153 68.608 68.868 -0.690 0.000 0.871 213 T HN -0.034 nan 8.240 nan 0.000 0.479 214 D N 1.196 121.591 120.400 -0.008 0.000 2.117 214 D HA -0.023 4.620 4.640 0.005 0.000 0.198 214 D C 2.268 178.611 176.300 0.071 0.000 0.982 214 D CA 0.937 54.958 54.000 0.035 0.000 0.828 214 D CB -0.308 40.483 40.800 -0.014 0.000 0.967 214 D HN 0.445 nan 8.370 nan 0.000 0.464 215 R N -0.620 119.828 120.500 -0.087 0.000 2.073 215 R HA -0.081 4.262 4.340 0.005 0.000 0.229 215 R C 0.522 176.629 176.300 -0.321 0.000 1.120 215 R CA 0.867 56.785 56.100 -0.302 0.000 0.967 215 R CB 0.041 29.942 30.300 -0.664 0.000 0.862 215 R HN 0.170 nan 8.270 nan 0.000 0.436 216 Y N 0.837 121.196 120.300 0.098 0.000 2.764 216 Y HA 0.091 4.644 4.550 0.005 0.000 0.350 216 Y C 0.841 176.786 175.900 0.075 0.000 0.982 216 Y CA -1.373 56.756 58.100 0.049 0.000 1.431 216 Y CB -0.442 38.068 38.460 0.082 0.000 1.326 216 Y HN 0.257 nan 8.280 nan 0.000 0.550 217 W N 0.003 121.393 121.300 0.151 0.000 2.363 217 W HA -0.139 4.523 4.660 0.005 0.000 0.296 217 W C 1.122 177.746 176.519 0.175 0.000 1.212 217 W CA 0.911 58.365 57.345 0.182 0.000 1.260 217 W CB -0.758 28.768 29.460 0.110 0.000 1.131 217 W HN 0.185 nan 8.180 nan 0.000 0.530 218 R N 1.046 121.145 120.500 -0.667 0.000 2.080 218 R HA -0.171 4.172 4.340 0.005 0.000 0.236 218 R C 2.199 178.430 176.300 -0.116 0.000 1.137 218 R CA 2.475 58.236 56.100 -0.566 0.000 0.943 218 R CB -0.425 29.406 30.300 -0.781 0.000 0.846 218 R HN 0.139 nan 8.270 nan 0.000 0.431 219 E N -0.244 119.966 120.200 0.016 0.000 2.077 219 E HA -0.221 4.132 4.350 0.005 0.000 0.193 219 E C 1.662 178.356 176.600 0.155 0.000 0.989 219 E CA 1.234 57.729 56.400 0.159 0.000 0.800 219 E CB -0.365 29.374 29.700 0.065 0.000 0.746 219 E HN 0.338 nan 8.360 nan 0.000 0.452 220 Y N 1.589 121.868 120.300 -0.034 0.000 2.145 220 Y HA -0.269 4.284 4.550 0.005 0.000 0.286 220 Y C 2.420 178.242 175.900 -0.131 0.000 1.145 220 Y CA 1.719 59.715 58.100 -0.174 0.000 1.148 220 Y CB -0.728 37.664 38.460 -0.113 0.000 0.981 220 Y HN 0.120 nan 8.280 nan 0.000 0.507 221 S N -0.058 115.579 115.700 -0.105 0.000 2.368 221 S HA -0.211 4.262 4.470 0.005 0.000 0.225 221 S C 2.084 176.549 174.600 -0.225 0.000 1.030 221 S CA 1.603 59.683 58.200 -0.200 0.000 0.999 221 S CB -1.108 62.087 63.200 -0.008 0.000 0.844 221 S HN 0.525 nan 8.310 nan 0.000 0.459 222 L N 0.602 121.701 121.223 -0.207 0.000 2.093 222 L HA -0.063 4.280 4.340 0.005 0.000 0.208 222 L C 2.948 179.498 176.870 -0.533 0.000 1.085 222 L CA 0.904 55.519 54.840 -0.374 0.000 0.755 222 L CB -0.798 41.028 42.059 -0.389 0.000 0.904 222 L HN 0.449 nan 8.230 nan 0.000 0.435 223 C N -0.115 118.974 119.300 -0.352 0.000 2.413 223 C HA -0.151 4.312 4.460 0.005 0.000 0.276 223 C C 2.742 177.565 174.990 -0.278 0.000 1.236 223 C CA 0.682 59.531 59.018 -0.282 0.000 1.735 223 C CB -0.654 27.067 27.740 -0.033 0.000 2.031 223 C HN 0.495 nan 8.230 nan 0.000 0.474 224 E N 0.700 120.738 120.200 -0.269 0.000 2.152 224 E HA -0.123 4.230 4.350 0.005 0.000 0.192 224 E C 1.641 178.119 176.600 -0.204 0.000 0.983 224 E CA 0.979 57.245 56.400 -0.222 0.000 0.818 224 E CB -0.532 28.994 29.700 -0.289 0.000 0.758 224 E HN 0.619 nan 8.360 nan 0.000 0.467 225 D N 0.758 121.012 120.400 -0.244 0.000 2.117 225 D HA -0.115 4.528 4.640 0.005 0.000 0.197 225 D C 2.177 178.347 176.300 -0.216 0.000 0.987 225 D CA 0.681 54.556 54.000 -0.210 0.000 0.829 225 D CB -0.185 40.473 40.800 -0.238 0.000 0.961 225 D HN 0.175 nan 8.370 nan 0.000 0.460 226 L N 0.227 121.234 121.223 -0.360 0.000 2.056 226 L HA -0.120 4.223 4.340 0.005 0.000 0.207 226 L C 2.551 179.379 176.870 -0.070 0.000 1.078 226 L CA 0.497 55.082 54.840 -0.426 0.000 0.749 226 L CB -0.381 41.084 42.059 -0.990 0.000 0.901 226 L HN -0.059 nan 8.230 nan 0.000 0.433 227 V N -0.097 119.743 119.914 -0.123 0.000 2.332 227 V HA -0.307 3.815 4.120 0.005 0.000 0.248 227 V C 2.170 178.326 176.094 0.104 0.000 1.055 227 V CA 1.910 64.189 62.300 -0.035 0.000 1.038 227 V CB -0.540 31.141 31.823 -0.237 0.000 0.651 227 V HN 0.425 nan 8.190 nan 0.000 0.450 228 D N 0.117 120.536 120.400 0.032 0.000 2.106 228 D HA -0.163 4.480 4.640 0.005 0.000 0.191 228 D C 2.182 178.556 176.300 0.124 0.000 0.997 228 D CA 1.588 55.625 54.000 0.061 0.000 0.834 228 D CB -0.523 40.279 40.800 0.003 0.000 0.956 228 D HN 0.303 nan 8.370 nan 0.000 0.448 229 V N 0.722 120.709 119.914 0.122 0.000 2.332 229 V HA -0.250 3.873 4.120 0.005 0.000 0.248 229 V C 2.450 178.713 176.094 0.283 0.000 1.055 229 V CA 2.089 64.491 62.300 0.170 0.000 1.038 229 V CB -0.481 31.413 31.823 0.120 0.000 0.651 229 V HN 0.245 nan 8.190 nan 0.000 0.450 230 E N -0.023 120.403 120.200 0.377 0.000 2.077 230 E HA -0.210 4.143 4.350 0.005 0.000 0.193 230 E C 2.168 178.988 176.600 0.368 0.000 0.989 230 E CA 1.897 58.542 56.400 0.409 0.000 0.800 230 E CB -0.230 29.742 29.700 0.453 0.000 0.746 230 E HN 0.605 nan 8.360 nan 0.000 0.452 231 T N 0.357 115.105 114.554 0.324 0.000 2.720 231 T HA -0.220 4.133 4.350 0.005 0.000 0.268 231 T C 1.812 176.647 174.700 0.226 0.000 1.037 231 T CA 1.559 63.806 62.100 0.245 0.000 1.144 231 T CB -0.300 68.693 68.868 0.207 0.000 0.864 231 T HN 0.175 nan 8.240 nan 0.000 0.444 232 Q N 0.172 120.111 119.800 0.233 0.000 2.119 232 Q HA 0.039 4.382 4.340 0.005 0.000 0.201 232 Q C 1.819 177.998 176.000 0.298 0.000 0.972 232 Q CA 1.316 57.250 55.803 0.219 0.000 0.847 232 Q CB -0.601 28.238 28.738 0.169 0.000 0.903 232 Q HN 0.585 nan 8.270 nan 0.000 0.433 233 F N 0.244 120.329 119.950 0.225 0.000 2.146 233 F HA -0.195 4.335 4.527 0.005 0.000 0.298 233 F C 2.063 178.071 175.800 0.347 0.000 1.096 233 F CA 1.360 59.535 58.000 0.293 0.000 1.275 233 F CB 0.083 39.272 39.000 0.315 0.000 1.008 233 F HN 0.124 nan 8.300 nan 0.000 0.480 234 Q N 0.357 120.445 119.800 0.479 0.000 2.124 234 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 234 Q C 2.424 178.576 176.000 0.254 0.000 0.977 234 Q CA 1.522 57.511 55.803 0.311 0.000 0.850 234 Q CB -0.677 28.152 28.738 0.152 0.000 0.901 234 Q HN 0.490 nan 8.270 nan 0.000 0.429 235 L N -1.165 120.197 121.223 0.232 0.000 2.093 235 L HA -0.161 4.182 4.340 0.005 0.000 0.208 235 L C 2.261 179.267 176.870 0.227 0.000 1.085 235 L CA 1.103 56.064 54.840 0.202 0.000 0.755 235 L CB -0.512 41.645 42.059 0.164 0.000 0.904 235 L HN 0.279 nan 8.230 nan 0.000 0.435 236 W N 1.306 122.654 121.300 0.079 0.000 2.317 236 W HA -0.247 4.417 4.660 0.006 0.000 0.318 236 W C 2.766 179.295 176.519 0.018 0.000 1.227 236 W CA 1.646 59.037 57.345 0.076 0.000 1.269 236 W CB -0.116 29.317 29.460 -0.045 0.000 1.155 236 W HN -0.081 nan 8.180 nan 0.000 0.484 237 R N -1.013 119.679 120.500 0.320 0.000 2.103 237 R HA -0.227 4.116 4.340 0.005 0.000 0.242 237 R C 2.294 178.525 176.300 -0.115 0.000 1.142 237 R CA 1.955 58.138 56.100 0.139 0.000 0.960 237 R CB -1.173 29.321 30.300 0.323 0.000 0.858 237 R HN 0.291 nan 8.270 nan 0.000 0.439 238 F N 1.421 121.277 119.950 -0.156 0.000 2.146 238 F HA -0.106 4.423 4.527 0.004 0.000 0.298 238 F C 2.304 177.877 175.800 -0.378 0.000 1.096 238 F CA 1.393 59.269 58.000 -0.207 0.000 1.275 238 F CB 0.030 38.960 39.000 -0.116 0.000 1.008 238 F HN -0.179 nan 8.300 nan 0.000 0.480 239 R N -1.181 119.065 120.500 -0.423 0.000 2.092 239 R HA -0.187 4.156 4.340 0.005 0.000 0.231 239 R C 2.178 177.659 176.300 -1.366 0.000 1.119 239 R CA 1.456 57.127 56.100 -0.714 0.000 0.970 239 R CB -0.944 29.075 30.300 -0.469 0.000 0.864 239 R HN 0.438 nan 8.270 nan 0.000 0.440 240 H N 0.963 118.933 119.070 -1.834 0.000 2.319 240 H HA -0.085 4.474 4.556 0.005 0.000 0.299 240 H C 2.103 176.749 175.328 -1.137 0.000 1.092 240 H CA 1.989 56.813 56.048 -2.041 0.000 1.302 240 H CB -0.125 28.561 29.762 -1.793 0.000 1.373 240 H HN -0.007 nan 8.280 nan 0.000 0.497 241 M N -0.185 118.847 119.600 -0.947 0.000 2.117 241 M HA -0.170 4.313 4.480 0.005 0.000 0.262 241 M C 1.890 177.726 176.300 -0.773 0.000 1.065 241 M CA 1.508 56.344 55.300 -0.772 0.000 1.114 241 M CB -0.062 32.226 32.600 -0.520 0.000 1.361 241 M HN 0.295 nan 8.290 nan 0.000 0.408 242 R N -0.577 119.408 120.500 -0.858 0.000 2.115 242 R HA -0.050 4.292 4.340 0.005 0.000 0.230 242 R C 1.965 177.936 176.300 -0.549 0.000 1.111 242 R CA 1.663 57.350 56.100 -0.689 0.000 0.976 242 R CB -1.484 28.401 30.300 -0.692 0.000 0.870 242 R HN 0.432 nan 8.270 nan 0.000 0.445 243 T N 1.042 115.210 114.554 -0.642 0.000 2.777 243 T HA -0.054 4.299 4.350 0.005 0.000 0.266 243 T C 2.082 176.511 174.700 -0.451 0.000 1.040 243 T CA 1.216 63.027 62.100 -0.481 0.000 1.141 243 T CB -0.186 68.379 68.868 -0.505 0.000 0.868 243 T HN -0.047 nan 8.240 nan 0.000 0.444 244 V N 1.846 121.400 119.914 -0.599 0.000 2.332 244 V HA -0.236 3.887 4.120 0.005 0.000 0.248 244 V C 2.501 178.345 176.094 -0.417 0.000 1.055 244 V CA 1.758 63.763 62.300 -0.492 0.000 1.038 244 V CB -0.679 30.802 31.823 -0.569 0.000 0.651 244 V HN 0.499 nan 8.190 nan 0.000 0.450 245 M N 0.171 119.489 119.600 -0.469 0.000 2.117 245 M HA -0.196 4.287 4.480 0.005 0.000 0.262 245 M C 2.351 178.461 176.300 -0.316 0.000 1.065 245 M CA 2.116 57.140 55.300 -0.460 0.000 1.114 245 M CB -0.508 31.815 32.600 -0.461 0.000 1.361 245 M HN 0.435 nan 8.290 nan 0.000 0.408 246 R N -0.450 119.890 120.500 -0.266 0.000 2.240 246 R HA 0.053 4.396 4.340 0.005 0.000 0.203 246 R C 1.417 177.628 176.300 -0.150 0.000 1.011 246 R CA 0.693 56.687 56.100 -0.176 0.000 1.007 246 R CB -0.322 29.891 30.300 -0.145 0.000 0.911 246 R HN 0.197 nan 8.270 nan 0.000 0.468 247 V N 1.721 121.520 119.914 -0.191 0.000 2.581 247 V HA 0.022 4.144 4.120 0.005 0.000 0.240 247 V C 2.042 178.071 176.094 -0.108 0.000 1.054 247 V CA 1.302 63.498 62.300 -0.174 0.000 1.076 247 V CB 0.125 31.769 31.823 -0.299 0.000 0.748 247 V HN 0.509 nan 8.190 nan 0.000 0.474 248 I N -2.823 117.669 120.570 -0.129 0.000 4.240 248 I HA 0.654 4.827 4.170 0.005 0.000 0.331 248 I C 1.170 177.220 176.117 -0.111 0.000 1.381 248 I CA 0.515 61.776 61.300 -0.065 0.000 1.136 248 I CB 0.187 38.177 38.000 -0.017 0.000 1.137 248 I HN 0.302 nan 8.210 nan 0.000 0.411 249 G N 2.866 111.545 108.800 -0.202 0.000 2.611 249 G HA2 -0.357 3.606 3.960 0.005 0.000 0.301 249 G HA3 -0.357 3.606 3.960 0.005 0.000 0.301 249 G C -0.071 174.577 174.900 -0.421 0.000 1.233 249 G CA 0.847 45.777 45.100 -0.284 0.000 0.993 249 G HN 0.375 nan 8.290 nan 0.000 0.553 250 F N 2.882 122.801 119.950 -0.052 0.000 2.713 250 F HA 0.366 4.896 4.527 0.004 0.000 0.294 250 F C 1.560 177.338 175.800 -0.036 0.000 1.152 250 F CA 0.166 58.139 58.000 -0.044 0.000 1.385 250 F CB 0.306 39.283 39.000 -0.039 0.000 0.981 250 F HN 0.103 nan 8.300 nan 0.000 0.514 251 K N 0.942 121.373 120.400 0.053 0.000 2.319 251 K HA 0.224 4.547 4.320 0.005 0.000 0.265 251 K C 0.665 177.275 176.600 0.017 0.000 1.000 251 K CA -0.464 55.841 56.287 0.030 0.000 0.943 251 K CB 0.736 33.237 32.500 0.003 0.000 0.950 251 K HN 0.179 nan 8.250 nan 0.000 0.485 252 R N 0.414 120.918 120.500 0.007 0.000 2.734 252 R HA 0.038 4.381 4.340 0.005 0.000 0.266 252 R C 0.682 176.972 176.300 -0.017 0.000 1.044 252 R CA -0.130 55.963 56.100 -0.012 0.000 1.128 252 R CB 0.263 30.544 30.300 -0.030 0.000 1.010 252 R HN 0.724 nan 8.270 nan 0.000 0.461 253 G N -0.273 108.512 108.800 -0.025 0.000 2.572 253 G HA2 0.050 4.013 3.960 0.005 0.000 0.261 253 G HA3 0.050 4.013 3.960 0.005 0.000 0.261 253 G C 1.104 176.000 174.900 -0.008 0.000 1.197 253 G CA -0.400 44.699 45.100 -0.001 0.000 0.870 253 G HN 0.696 nan 8.290 nan 0.000 0.548 254 T N -1.569 113.002 114.554 0.029 0.000 2.881 254 T HA -0.064 4.289 4.350 0.005 0.000 0.270 254 T C 2.250 176.955 174.700 0.008 0.000 1.068 254 T CA 1.399 63.512 62.100 0.021 0.000 1.131 254 T CB -0.222 68.681 68.868 0.059 0.000 0.871 254 T HN 0.615 nan 8.240 nan 0.000 0.479 255 G N 0.478 109.287 108.800 0.014 0.000 2.744 255 G HA2 0.382 4.345 3.960 0.005 0.000 0.211 255 G HA3 0.382 4.345 3.960 0.005 0.000 0.211 255 G C 1.229 176.058 174.900 -0.118 0.000 1.143 255 G CA 0.097 45.190 45.100 -0.013 0.000 0.788 255 G HN 1.222 nan 8.290 nan 0.000 0.534 256 G N -0.614 108.109 108.800 -0.128 0.000 2.176 256 G HA2 -0.171 3.791 3.960 0.005 0.000 0.232 256 G HA3 -0.171 3.791 3.960 0.005 0.000 0.232 256 G C 0.622 175.370 174.900 -0.254 0.000 0.986 256 G CA 0.756 45.757 45.100 -0.164 0.000 0.643 256 G HN 1.426 nan 8.290 nan 0.000 0.522 257 S N -0.230 115.276 115.700 -0.323 0.000 2.707 257 S HA 0.675 5.148 4.470 0.005 0.000 0.276 257 S C 1.772 176.249 174.600 -0.204 0.000 1.179 257 S CA 0.835 58.769 58.200 -0.442 0.000 0.992 257 S CB 1.558 64.339 63.200 -0.699 0.000 1.030 257 S HN 1.433 nan 8.310 nan 0.000 0.554 258 S N 0.048 115.660 115.700 -0.146 0.000 2.555 258 S HA 0.367 4.840 4.470 0.005 0.000 0.230 258 S C 1.447 176.073 174.600 0.043 0.000 0.978 258 S CA 0.376 58.564 58.200 -0.019 0.000 0.934 258 S CB -1.544 61.672 63.200 0.026 0.000 0.766 258 S HN 2.027 nan 8.310 nan 0.000 0.533 259 G N 0.954 109.788 108.800 0.057 0.000 2.669 259 G HA2 -0.331 3.632 3.960 0.005 0.000 0.250 259 G HA3 -0.331 3.632 3.960 0.005 0.000 0.250 259 G C 0.603 175.552 174.900 0.082 0.000 1.247 259 G CA -0.070 45.066 45.100 0.060 0.000 0.958 259 G HN 0.683 nan 8.290 nan 0.000 0.559 260 V N 2.285 122.189 119.914 -0.016 0.000 2.278 260 V HA -0.116 4.007 4.120 0.005 0.000 0.251 260 V C 3.285 179.417 176.094 0.064 0.000 1.062 260 V CA 3.649 65.910 62.300 -0.064 0.000 1.038 260 V CB -1.416 30.260 31.823 -0.244 0.000 0.646 260 V HN 1.600 nan 8.190 nan 0.000 0.447 261 G N -1.147 107.745 108.800 0.153 0.000 2.476 261 G HA2 -0.340 3.623 3.960 0.005 0.000 0.218 261 G HA3 -0.340 3.623 3.960 0.005 0.000 0.218 261 G C 1.537 176.534 174.900 0.163 0.000 1.164 261 G CA 1.130 46.322 45.100 0.154 0.000 0.768 261 G HN 0.494 nan 8.290 nan 0.000 0.560 262 F N 1.188 121.153 119.950 0.025 0.000 2.186 262 F HA 0.106 4.636 4.527 0.005 0.000 0.299 262 F C 2.438 178.272 175.800 0.056 0.000 1.090 262 F CA 0.885 58.900 58.000 0.026 0.000 1.307 262 F CB -0.179 38.816 39.000 -0.009 0.000 1.019 262 F HN 0.048 nan 8.300 nan 0.000 0.489 263 L N -0.333 120.910 121.223 0.034 0.000 2.093 263 L HA -0.216 4.127 4.340 0.005 0.000 0.208 263 L C 2.424 179.271 176.870 -0.039 0.000 1.085 263 L CA 1.272 56.098 54.840 -0.024 0.000 0.755 263 L CB -0.846 41.226 42.059 0.021 0.000 0.904 263 L HN 0.160 nan 8.230 nan 0.000 0.435 264 Q N -0.308 119.484 119.800 -0.013 0.000 2.226 264 Q HA -0.244 4.099 4.340 0.005 0.000 0.204 264 Q C 2.194 178.185 176.000 -0.016 0.000 0.975 264 Q CA 1.238 57.043 55.803 0.004 0.000 0.866 264 Q CB -0.100 28.658 28.738 0.033 0.000 0.915 264 Q HN 0.583 nan 8.270 nan 0.000 0.440 265 Q N -0.243 119.527 119.800 -0.051 0.000 2.167 265 Q HA -0.106 4.236 4.340 0.005 0.000 0.202 265 Q C 1.982 177.927 176.000 -0.092 0.000 0.970 265 Q CA 1.132 56.894 55.803 -0.068 0.000 0.855 265 Q CB -0.049 28.642 28.738 -0.078 0.000 0.911 265 Q HN 0.367 nan 8.270 nan 0.000 0.438 266 A N 0.565 123.319 122.820 -0.110 0.000 1.970 266 A HA -0.069 4.254 4.320 0.005 0.000 0.216 266 A C 1.956 179.517 177.584 -0.038 0.000 1.170 266 A CA 0.588 52.586 52.037 -0.064 0.000 0.645 266 A CB -0.410 18.593 19.000 0.004 0.000 0.816 266 A HN 0.276 nan 8.150 nan 0.000 0.447 267 L N -0.756 120.465 121.223 -0.004 0.000 2.265 267 L HA -0.181 4.162 4.340 0.005 0.000 0.215 267 L C 2.712 179.544 176.870 -0.064 0.000 1.117 267 L CA 0.865 55.708 54.840 0.004 0.000 0.782 267 L CB -0.227 41.864 42.059 0.053 0.000 0.914 267 L HN 0.446 nan 8.230 nan 0.000 0.441 268 A N -0.764 122.011 122.820 -0.074 0.000 2.218 268 A HA 0.184 4.507 4.320 0.005 0.000 0.209 268 A C 1.056 178.557 177.584 -0.138 0.000 1.168 268 A CA -0.025 51.956 52.037 -0.094 0.000 0.804 268 A CB -0.151 18.812 19.000 -0.062 0.000 0.834 268 A HN 0.220 nan 8.150 nan 0.000 0.482 269 L N -0.356 120.764 121.223 -0.173 0.000 2.453 269 L HA 0.385 4.728 4.340 0.005 0.000 0.261 269 L C 0.500 177.150 176.870 -0.366 0.000 1.179 269 L CA -0.174 54.521 54.840 -0.242 0.000 0.813 269 L CB 1.178 43.076 42.059 -0.269 0.000 1.110 269 L HN 0.131 nan 8.230 nan 0.000 0.466 270 T N -0.310 114.020 114.554 -0.375 0.000 2.886 270 T HA 0.416 4.769 4.350 0.005 0.000 0.292 270 T C 0.523 174.938 174.700 -0.476 0.000 1.012 270 T CA -0.427 61.412 62.100 -0.435 0.000 0.982 270 T CB 0.730 69.439 68.868 -0.266 0.000 1.018 270 T HN 0.310 nan 8.240 nan 0.000 0.451 271 F N 2.791 122.427 119.950 -0.523 0.000 2.187 271 F HA 0.343 4.873 4.527 0.004 0.000 0.295 271 F C 0.711 175.994 175.800 -0.862 0.000 1.091 271 F CA 0.344 57.821 58.000 -0.871 0.000 1.308 271 F CB 0.064 38.080 39.000 -1.641 0.000 1.030 271 F HN 0.500 nan 8.300 nan 0.000 0.487 272 F N -0.240 119.622 119.950 -0.146 0.000 2.523 272 F HA 0.407 4.937 4.527 0.005 0.000 0.322 272 F C -1.996 173.713 175.800 -0.153 0.000 1.361 272 F CA -3.526 54.118 58.000 -0.593 0.000 1.151 272 F CB -0.336 38.312 39.000 -0.587 0.000 1.391 272 F HN -0.205 nan 8.300 nan 0.000 0.566 273 P HA -0.174 nan 4.420 nan 0.000 0.215 273 P C 1.217 178.651 177.300 0.224 0.000 1.157 273 P CA 1.648 64.865 63.100 0.195 0.000 0.868 273 P CB 0.404 32.225 31.700 0.203 0.000 0.788 274 E N -0.697 119.656 120.200 0.255 0.000 2.204 274 E HA -0.097 4.256 4.350 0.005 0.000 0.195 274 E C 2.017 178.604 176.600 -0.022 0.000 0.990 274 E CA 0.730 57.263 56.400 0.222 0.000 0.821 274 E CB -0.917 29.047 29.700 0.439 0.000 0.750 274 E HN 0.223 nan 8.360 nan 0.000 0.477 275 L N -0.637 120.478 121.223 -0.179 0.000 2.056 275 L HA -0.120 4.223 4.340 0.005 0.000 0.207 275 L C 1.842 178.511 176.870 -0.335 0.000 1.078 275 L CA 0.994 55.594 54.840 -0.400 0.000 0.749 275 L CB -0.297 41.505 42.059 -0.428 0.000 0.901 275 L HN 0.152 nan 8.230 nan 0.000 0.433 276 F N 0.138 120.047 119.950 -0.067 0.000 2.206 276 F HA -0.150 4.380 4.527 0.004 0.000 0.298 276 F C 2.305 178.080 175.800 -0.041 0.000 1.090 276 F CA 0.948 58.917 58.000 -0.051 0.000 1.323 276 F CB -0.388 38.593 39.000 -0.030 0.000 1.028 276 F HN 0.078 nan 8.300 nan 0.000 0.492 277 D N -0.176 120.315 120.400 0.152 0.000 2.144 277 D HA -0.157 4.485 4.640 0.005 0.000 0.199 277 D C 2.479 178.814 176.300 0.059 0.000 0.984 277 D CA 0.987 55.051 54.000 0.107 0.000 0.834 277 D CB -0.703 40.173 40.800 0.126 0.000 0.955 277 D HN 0.152 nan 8.370 nan 0.000 0.465 278 V N 0.703 120.629 119.914 0.020 0.000 2.720 278 V HA -0.220 3.903 4.120 0.005 0.000 0.256 278 V C 2.103 178.153 176.094 -0.073 0.000 1.082 278 V CA 1.313 63.611 62.300 -0.003 0.000 1.101 278 V CB -0.200 31.625 31.823 0.003 0.000 0.693 278 V HN -0.018 nan 8.190 nan 0.000 0.479 279 R N 0.867 121.307 120.500 -0.099 0.000 2.117 279 R HA -0.153 4.190 4.340 0.005 0.000 0.243 279 R C 2.419 178.702 176.300 -0.028 0.000 1.143 279 R CA 2.071 58.118 56.100 -0.089 0.000 0.968 279 R CB -1.248 29.029 30.300 -0.039 0.000 0.863 279 R HN 0.788 nan 8.270 nan 0.000 0.444 280 T N -3.016 111.540 114.554 0.004 0.000 2.951 280 T HA -0.070 4.283 4.350 0.005 0.000 0.268 280 T C 1.673 176.384 174.700 0.018 0.000 1.073 280 T CA 1.266 63.377 62.100 0.017 0.000 1.134 280 T CB -0.146 68.739 68.868 0.029 0.000 0.884 280 T HN 0.295 nan 8.240 nan 0.000 0.479 281 S N -0.346 115.366 115.700 0.019 0.000 2.526 281 S HA 0.340 4.813 4.470 0.005 0.000 0.220 281 S C 0.517 175.135 174.600 0.030 0.000 1.017 281 S CA -0.409 57.809 58.200 0.030 0.000 0.930 281 S CB -0.239 62.988 63.200 0.045 0.000 0.856 281 S HN 0.336 nan 8.310 nan 0.000 0.497 282 V N 2.621 122.541 119.914 0.010 0.000 2.673 282 V HA 0.560 4.683 4.120 0.005 0.000 0.303 282 V C 0.950 177.065 176.094 0.034 0.000 1.046 282 V CA 0.583 62.895 62.300 0.020 0.000 1.126 282 V CB 0.621 32.419 31.823 -0.042 0.000 0.934 282 V HN 0.539 nan 8.190 nan 0.000 0.487 283 G N 4.216 113.049 108.800 0.055 0.000 2.702 283 G HA2 0.489 4.452 3.960 0.005 0.000 0.254 283 G HA3 0.489 4.452 3.960 0.005 0.000 0.254 283 G C -0.330 174.605 174.900 0.058 0.000 1.380 283 G CA -0.290 44.840 45.100 0.051 0.000 1.042 283 G HN 0.885 nan 8.290 nan 0.000 0.557 284 V N 0.118 120.061 119.914 0.049 0.000 2.715 284 V HA 0.300 4.422 4.120 0.005 0.000 0.299 284 V C 0.047 176.169 176.094 0.048 0.000 1.054 284 V CA -0.291 62.037 62.300 0.048 0.000 1.077 284 V CB 1.254 33.099 31.823 0.037 0.000 0.972 284 V HN 0.766 nan 8.190 nan 0.000 0.484 285 D N 4.887 125.312 120.400 0.042 0.000 2.339 285 D HA 0.385 5.028 4.640 0.005 0.000 0.245 285 D C -0.301 176.006 176.300 0.012 0.000 1.115 285 D CA 0.062 54.074 54.000 0.019 0.000 0.917 285 D CB 0.780 41.569 40.800 -0.019 0.000 1.192 285 D HN 0.915 nan 8.370 nan 0.000 0.428 286 N N 0.000 118.703 118.700 0.005 0.000 1.763 286 N HA 0.000 4.743 4.740 0.005 0.000 0.220 286 N CA 0.000 53.052 53.050 0.004 0.000 0.885 286 N CB 0.000 38.494 38.487 0.012 0.000 1.341 286 N HN 0.000 nan 8.380 nan 0.000 0.667