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 3nn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKAKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 D N 0.967 121.366 120.400 -0.002 0.000 2.263 2 D HA -0.173 4.469 4.640 0.003 0.000 0.208 2 D C 1.780 178.076 176.300 -0.006 0.000 0.971 2 D CA 1.323 55.321 54.000 -0.003 0.000 0.867 2 D CB -0.109 40.690 40.800 -0.001 0.000 0.929 2 D HN 0.473 nan 8.370 nan 0.000 0.492 3 R N 0.589 121.086 120.500 -0.004 0.000 2.083 3 R HA -0.210 4.132 4.340 0.003 0.000 0.237 3 R C 1.909 178.202 176.300 -0.012 0.000 1.137 3 R CA 1.798 57.896 56.100 -0.003 0.000 0.951 3 R CB -0.323 29.978 30.300 0.002 0.000 0.851 3 R HN 0.116 nan 8.270 nan 0.000 0.434 4 E N 0.822 121.017 120.200 -0.010 0.000 2.150 4 E HA -0.152 4.200 4.350 0.003 0.000 0.193 4 E C 1.900 178.481 176.600 -0.032 0.000 0.985 4 E CA 1.502 57.894 56.400 -0.015 0.000 0.814 4 E CB -0.075 29.624 29.700 -0.002 0.000 0.752 4 E HN 0.298 nan 8.360 nan 0.000 0.466 5 K N -0.235 120.149 120.400 -0.027 0.000 2.063 5 K HA -0.104 4.218 4.320 0.003 0.000 0.208 5 K C 2.064 178.633 176.600 -0.053 0.000 1.048 5 K CA 1.469 57.738 56.287 -0.031 0.000 0.928 5 K CB -0.177 32.313 32.500 -0.017 0.000 0.713 5 K HN 0.183 nan 8.250 nan 0.000 0.442 6 L N 0.491 121.679 121.223 -0.059 0.000 2.083 6 L HA -0.176 4.166 4.340 0.003 0.000 0.209 6 L C 2.273 178.985 176.870 -0.264 0.000 1.083 6 L CA 0.458 55.240 54.840 -0.097 0.000 0.752 6 L CB -0.292 41.745 42.059 -0.037 0.000 0.899 6 L HN 0.257 nan 8.230 nan 0.000 0.433 7 L N -0.501 120.579 121.223 -0.239 0.000 2.240 7 L HA -0.061 4.281 4.340 0.003 0.000 0.211 7 L C 2.374 179.133 176.870 -0.183 0.000 1.106 7 L CA 2.229 56.883 54.840 -0.311 0.000 0.793 7 L CB -0.849 41.138 42.059 -0.119 0.000 0.927 7 L HN 0.490 nan 8.230 nan 0.000 0.446 8 T N -3.729 110.760 114.554 -0.109 0.000 3.056 8 T HA 0.041 4.393 4.350 0.003 0.000 0.243 8 T C 0.835 175.500 174.700 -0.058 0.000 0.995 8 T CA -0.266 61.796 62.100 -0.063 0.000 1.091 8 T CB 0.020 68.872 68.868 -0.027 0.000 0.990 8 T HN 0.381 nan 8.240 nan 0.000 0.464 9 E N 2.827 122.994 120.200 -0.056 0.000 2.425 9 E HA 0.257 4.609 4.350 0.003 0.000 0.258 9 E C -0.391 176.179 176.600 -0.051 0.000 1.151 9 E CA -0.423 55.951 56.400 -0.044 0.000 0.958 9 E CB 0.513 30.192 29.700 -0.035 0.000 0.968 9 E HN 0.466 nan 8.360 nan 0.000 0.451 10 S N 0.572 116.244 115.700 -0.047 0.000 2.632 10 S HA 0.545 5.017 4.470 0.003 0.000 0.267 10 S C 1.106 175.662 174.600 -0.073 0.000 1.276 10 S CA -0.349 57.815 58.200 -0.059 0.000 0.998 10 S CB 1.177 64.341 63.200 -0.060 0.000 0.953 10 S HN 1.156 nan 8.310 nan 0.000 0.547 11 G N -0.582 108.150 108.800 -0.112 0.000 2.241 11 G HA2 -0.250 3.712 3.960 0.003 0.000 0.244 11 G HA3 -0.250 3.712 3.960 0.003 0.000 0.244 11 G C 0.036 174.804 174.900 -0.220 0.000 0.998 11 G CA -0.065 44.940 45.100 -0.159 0.000 0.621 11 G HN 0.992 nan 8.290 nan 0.000 0.519 12 V N 1.832 121.674 119.914 -0.120 0.000 2.555 12 V HA 0.441 4.563 4.120 0.003 0.000 0.286 12 V C 0.547 176.624 176.094 -0.029 0.000 1.044 12 V CA -0.418 61.862 62.300 -0.033 0.000 1.026 12 V CB 0.497 32.327 31.823 0.012 0.000 0.981 12 V HN 0.250 nan 8.190 nan 0.000 0.480 13 Y N 2.469 122.850 120.300 0.136 0.000 2.309 13 Y HA 0.569 5.120 4.550 0.003 0.000 0.327 13 Y C 0.897 176.903 175.900 0.176 0.000 1.172 13 Y CA 0.112 58.302 58.100 0.151 0.000 1.280 13 Y CB 1.288 39.791 38.460 0.071 0.000 1.234 13 Y HN 0.692 nan 8.280 nan 0.000 0.512 14 G N 1.453 110.422 108.800 0.281 0.000 2.544 14 G HA2 0.538 4.499 3.960 0.003 0.000 0.313 14 G HA3 0.538 4.499 3.960 0.003 0.000 0.313 14 G C -1.137 173.644 174.900 -0.198 0.000 1.316 14 G CA -0.615 44.436 45.100 -0.082 0.000 0.944 14 G HN 0.478 nan 8.290 nan 0.000 0.489 15 T N 1.623 115.983 114.554 -0.323 0.000 2.829 15 T HA 0.544 4.896 4.350 0.003 0.000 0.280 15 T C -1.157 173.249 174.700 -0.489 0.000 0.999 15 T CA -0.131 61.855 62.100 -0.189 0.000 0.983 15 T CB 1.009 69.906 68.868 0.048 0.000 0.968 15 T HN 0.263 nan 8.240 nan 0.000 0.446 16 F N 2.071 121.863 119.950 -0.264 0.000 2.402 16 F HA 0.673 5.203 4.527 0.004 0.000 0.355 16 F C 0.348 176.030 175.800 -0.197 0.000 1.123 16 F CA -0.858 57.012 58.000 -0.216 0.000 1.021 16 F CB 1.380 40.238 39.000 -0.237 0.000 1.160 16 F HN 0.624 nan 8.300 nan 0.000 0.451 17 A N 2.521 125.329 122.820 -0.019 0.000 2.343 17 A HA 0.749 5.071 4.320 0.003 0.000 0.308 17 A C -0.483 176.927 177.584 -0.290 0.000 1.092 17 A CA -0.545 51.399 52.037 -0.155 0.000 0.751 17 A CB 1.144 20.141 19.000 -0.006 0.000 1.203 17 A HN 0.583 nan 8.150 nan 0.000 0.452 18 T N 1.790 116.036 114.554 -0.514 0.000 2.895 18 T HA 0.773 5.125 4.350 0.003 0.000 0.283 18 T C -1.147 173.060 174.700 -0.822 0.000 1.014 18 T CA 0.171 62.018 62.100 -0.422 0.000 1.037 18 T CB 0.261 69.004 68.868 -0.207 0.000 1.006 18 T HN 0.380 nan 8.240 nan 0.000 0.468 19 F N 1.029 120.939 119.950 -0.066 0.000 2.631 19 F HA 0.519 5.048 4.527 0.004 0.000 0.308 19 F C 0.015 175.774 175.800 -0.069 0.000 1.097 19 F CA -1.002 56.956 58.000 -0.070 0.000 0.952 19 F CB 2.221 41.164 39.000 -0.096 0.000 1.307 19 F HN 0.296 nan 8.300 nan 0.000 0.450 20 Q N 2.051 121.926 119.800 0.126 0.000 2.356 20 Q HA 0.609 4.951 4.340 0.003 0.000 0.270 20 Q C -1.342 174.654 176.000 -0.007 0.000 1.058 20 Q CA -1.275 54.566 55.803 0.062 0.000 0.802 20 Q CB 2.545 31.330 28.738 0.078 0.000 1.303 20 Q HN 0.728 nan 8.270 nan 0.000 0.444 21 M N 3.216 122.785 119.600 -0.053 0.000 2.185 21 M HA 0.227 4.709 4.480 0.003 0.000 0.357 21 M C -1.048 175.243 176.300 -0.015 0.000 1.260 21 M CA 0.093 55.302 55.300 -0.152 0.000 1.124 21 M CB 0.649 33.105 32.600 -0.239 0.000 1.600 21 M HN 0.478 nan 8.290 nan 0.000 0.467 22 D N 2.937 123.349 120.400 0.021 0.000 2.368 22 D HA 0.038 4.680 4.640 0.003 0.000 0.240 22 D C 0.833 177.254 176.300 0.202 0.000 1.169 22 D CA 0.250 54.326 54.000 0.127 0.000 0.906 22 D CB 0.403 41.331 40.800 0.214 0.000 1.187 22 D HN 0.698 nan 8.370 nan 0.000 0.435 23 H N 0.338 119.571 119.070 0.272 0.000 2.290 23 H HA -0.130 4.428 4.556 0.003 0.000 0.298 23 H C 1.483 177.016 175.328 0.342 0.000 1.087 23 H CA 1.816 58.057 56.048 0.321 0.000 1.291 23 H CB 0.053 29.936 29.762 0.202 0.000 1.369 23 H HN 0.504 nan 8.280 nan 0.000 0.492 24 D N 0.656 121.275 120.400 0.365 0.000 2.351 24 D HA -0.218 4.424 4.640 0.003 0.000 0.216 24 D C 1.913 178.253 176.300 0.067 0.000 0.968 24 D CA 0.460 54.598 54.000 0.229 0.000 0.899 24 D CB -0.786 40.144 40.800 0.216 0.000 0.907 24 D HN 0.643 nan 8.370 nan 0.000 0.514 25 W N 1.032 122.209 121.300 -0.205 0.000 2.321 25 W HA -0.236 4.426 4.660 0.004 0.000 0.306 25 W C 0.900 177.140 176.519 -0.465 0.000 1.217 25 W CA 0.937 57.939 57.345 -0.571 0.000 1.257 25 W CB -0.656 28.463 29.460 -0.568 0.000 1.145 25 W HN 0.031 nan 8.180 nan 0.000 0.509 26 W N 1.088 122.363 121.300 -0.041 0.000 2.595 26 W HA -0.078 4.584 4.660 0.003 0.000 0.257 26 W C 1.961 178.392 176.519 -0.147 0.000 1.267 26 W CA 0.746 58.003 57.345 -0.146 0.000 1.300 26 W CB -0.816 28.664 29.460 0.033 0.000 1.120 26 W HN -0.179 nan 8.180 nan 0.000 0.618 27 D N 0.455 120.893 120.400 0.064 0.000 2.350 27 D HA -0.021 4.621 4.640 0.003 0.000 0.216 27 D C 0.772 177.014 176.300 -0.096 0.000 0.968 27 D CA 0.771 54.776 54.000 0.009 0.000 0.894 27 D CB -0.132 40.692 40.800 0.040 0.000 0.909 27 D HN 0.110 nan 8.370 nan 0.000 0.520 28 L N 1.808 122.881 121.223 -0.250 0.000 2.397 28 L HA 0.215 4.557 4.340 0.003 0.000 0.271 28 L C -2.027 174.675 176.870 -0.281 0.000 1.148 28 L CA -1.765 52.889 54.840 -0.310 0.000 0.825 28 L CB 0.204 41.942 42.059 -0.535 0.000 1.117 28 L HN -0.302 nan 8.230 nan 0.000 0.456 29 P HA 0.004 nan 4.420 nan 0.000 0.269 29 P C 0.764 177.950 177.300 -0.190 0.000 1.215 29 P CA -0.056 62.957 63.100 -0.144 0.000 0.780 29 P CB 0.665 32.306 31.700 -0.098 0.000 0.898 30 G N 1.218 109.943 108.800 -0.125 0.000 2.470 30 G HA2 -0.241 3.721 3.960 0.003 0.000 0.220 30 G HA3 -0.241 3.721 3.960 0.003 0.000 0.220 30 G C 1.348 176.188 174.900 -0.100 0.000 1.121 30 G CA 0.512 45.543 45.100 -0.114 0.000 0.766 30 G HN 0.531 nan 8.290 nan 0.000 0.553 31 E N 0.921 121.071 120.200 -0.083 0.000 2.001 31 E HA -0.173 4.179 4.350 0.003 0.000 0.195 31 E C 2.897 179.449 176.600 -0.081 0.000 1.002 31 E CA 1.721 58.084 56.400 -0.062 0.000 0.819 31 E CB -0.178 29.494 29.700 -0.047 0.000 0.769 31 E HN 0.458 nan 8.360 nan 0.000 0.454 32 S N 0.268 115.902 115.700 -0.110 0.000 2.400 32 S HA -0.228 4.244 4.470 0.003 0.000 0.232 32 S C 1.989 176.496 174.600 -0.156 0.000 1.025 32 S CA 1.223 59.353 58.200 -0.116 0.000 0.993 32 S CB -0.347 62.776 63.200 -0.128 0.000 0.808 32 S HN 0.188 nan 8.310 nan 0.000 0.478 33 R N 0.178 120.513 120.500 -0.274 0.000 2.081 33 R HA 0.022 4.364 4.340 0.003 0.000 0.235 33 R C 2.365 178.630 176.300 -0.058 0.000 1.131 33 R CA 1.513 57.401 56.100 -0.354 0.000 0.960 33 R CB -0.692 29.256 30.300 -0.586 0.000 0.856 33 R HN 0.380 nan 8.270 nan 0.000 0.436 34 V N 0.981 120.872 119.914 -0.039 0.000 2.427 34 V HA -0.218 3.904 4.120 0.003 0.000 0.248 34 V C 2.045 178.160 176.094 0.035 0.000 1.051 34 V CA 1.515 63.830 62.300 0.025 0.000 1.048 34 V CB -0.267 31.566 31.823 0.015 0.000 0.666 34 V HN 0.203 nan 8.190 nan 0.000 0.456 35 I N 0.050 120.626 120.570 0.010 0.000 2.208 35 I HA -0.217 3.955 4.170 0.003 0.000 0.245 35 I C 2.537 178.679 176.117 0.042 0.000 1.097 35 I CA 1.746 63.057 61.300 0.019 0.000 1.363 35 I CB -0.536 37.465 38.000 0.002 0.000 1.051 35 I HN 0.183 nan 8.210 nan 0.000 0.413 36 S N -0.185 115.549 115.700 0.058 0.000 2.382 36 S HA -0.120 4.352 4.470 0.003 0.000 0.228 36 S C 2.163 176.833 174.600 0.117 0.000 1.027 36 S CA 1.175 59.436 58.200 0.102 0.000 0.991 36 S CB -0.383 62.931 63.200 0.189 0.000 0.823 36 S HN 0.262 nan 8.310 nan 0.000 0.469 37 V N 2.002 121.999 119.914 0.139 0.000 2.407 37 V HA -0.185 3.937 4.120 0.003 0.000 0.248 37 V C 2.636 178.795 176.094 0.108 0.000 1.055 37 V CA 1.581 63.963 62.300 0.137 0.000 1.049 37 V CB -1.204 30.709 31.823 0.151 0.000 0.662 37 V HN 0.543 nan 8.190 nan 0.000 0.455 38 A N -0.571 122.300 122.820 0.085 0.000 1.902 38 A HA -0.264 4.058 4.320 0.003 0.000 0.217 38 A C 2.297 179.924 177.584 0.072 0.000 1.181 38 A CA 1.956 54.035 52.037 0.070 0.000 0.623 38 A CB -0.477 18.554 19.000 0.052 0.000 0.818 38 A HN 0.591 nan 8.150 nan 0.000 0.443 39 E N -0.203 120.037 120.200 0.067 0.000 2.038 39 E HA -0.155 4.197 4.350 0.003 0.000 0.195 39 E C 2.015 178.670 176.600 0.091 0.000 1.000 39 E CA 1.646 58.084 56.400 0.063 0.000 0.803 39 E CB -0.175 29.550 29.700 0.042 0.000 0.750 39 E HN 0.312 nan 8.360 nan 0.000 0.448 40 V N 1.840 121.818 119.914 0.107 0.000 2.252 40 V HA -0.312 3.810 4.120 0.003 0.000 0.249 40 V C 2.616 178.821 176.094 0.185 0.000 1.056 40 V CA 2.277 64.684 62.300 0.178 0.000 1.022 40 V CB -0.627 31.331 31.823 0.225 0.000 0.641 40 V HN 0.331 nan 8.190 nan 0.000 0.445 41 K N 0.034 120.521 120.400 0.145 0.000 2.059 41 K HA -0.238 4.084 4.320 0.003 0.000 0.212 41 K C 2.127 178.792 176.600 0.108 0.000 1.050 41 K CA 2.110 58.468 56.287 0.118 0.000 0.927 41 K CB -0.739 31.817 32.500 0.093 0.000 0.714 41 K HN 0.525 nan 8.250 nan 0.000 0.447 42 G N 1.566 110.426 108.800 0.099 0.000 2.418 42 G HA2 -0.256 3.706 3.960 0.003 0.000 0.217 42 G HA3 -0.256 3.706 3.960 0.003 0.000 0.217 42 G C 1.456 176.427 174.900 0.119 0.000 1.158 42 G CA 0.842 45.993 45.100 0.086 0.000 0.771 42 G HN 0.351 nan 8.290 nan 0.000 0.545 43 L N 0.883 122.207 121.223 0.169 0.000 2.046 43 L HA -0.027 4.315 4.340 0.003 0.000 0.208 43 L C 2.871 179.973 176.870 0.386 0.000 1.077 43 L CA 1.500 56.502 54.840 0.269 0.000 0.747 43 L CB -0.530 41.701 42.059 0.288 0.000 0.896 43 L HN 0.075 nan 8.230 nan 0.000 0.432 44 V N 0.022 120.123 119.914 0.311 0.000 2.287 44 V HA -0.301 3.821 4.120 0.003 0.000 0.248 44 V C 2.548 178.717 176.094 0.125 0.000 1.053 44 V CA 2.177 64.606 62.300 0.214 0.000 1.027 44 V CB -0.729 31.132 31.823 0.062 0.000 0.646 44 V HN 0.528 nan 8.190 nan 0.000 0.447 45 E N -0.423 119.833 120.200 0.093 0.000 2.110 45 E HA -0.274 4.078 4.350 0.003 0.000 0.193 45 E C 2.305 178.925 176.600 0.033 0.000 0.988 45 E CA 1.206 57.633 56.400 0.046 0.000 0.804 45 E CB -0.168 29.552 29.700 0.033 0.000 0.745 45 E HN 0.670 nan 8.360 nan 0.000 0.458 46 Q N -0.651 119.175 119.800 0.043 0.000 2.170 46 Q HA -0.163 4.179 4.340 0.003 0.000 0.203 46 Q C 1.346 177.248 176.000 -0.163 0.000 0.976 46 Q CA 1.161 56.920 55.803 -0.073 0.000 0.858 46 Q CB -0.069 28.603 28.738 -0.110 0.000 0.907 46 Q HN 0.416 nan 8.270 nan 0.000 0.433 47 W N -0.175 121.115 121.300 -0.018 0.000 3.256 47 W HA 0.009 4.671 4.660 0.004 0.000 0.269 47 W C 2.301 178.745 176.519 -0.125 0.000 1.310 47 W CA 0.600 57.903 57.345 -0.070 0.000 1.673 47 W CB 0.237 29.625 29.460 -0.119 0.000 1.115 47 W HN 0.131 nan 8.180 nan 0.000 0.686 48 S N -0.580 115.157 115.700 0.062 0.000 2.419 48 S HA -0.154 4.318 4.470 0.003 0.000 0.235 48 S C 2.063 176.667 174.600 0.006 0.000 1.019 48 S CA 1.487 59.691 58.200 0.006 0.000 0.982 48 S CB -0.925 62.270 63.200 -0.010 0.000 0.789 48 S HN 0.259 nan 8.310 nan 0.000 0.490 49 G N 1.382 110.181 108.800 -0.001 0.000 2.421 49 G HA2 -0.097 3.865 3.960 0.003 0.000 0.216 49 G HA3 -0.097 3.865 3.960 0.003 0.000 0.216 49 G C 1.618 176.536 174.900 0.030 0.000 1.171 49 G CA 0.708 45.804 45.100 -0.005 0.000 0.775 49 G HN 0.566 nan 8.290 nan 0.000 0.543 50 K N -0.532 119.923 120.400 0.090 0.000 2.354 50 K HA 0.318 4.640 4.320 0.003 0.000 0.194 50 K C 0.607 177.278 176.600 0.118 0.000 1.045 50 K CA 0.099 56.470 56.287 0.141 0.000 1.026 50 K CB 0.441 33.104 32.500 0.271 0.000 0.866 50 K HN 0.549 nan 8.250 nan 0.000 0.530 51 I N -2.176 118.437 120.570 0.071 0.000 3.006 51 I HA 0.413 4.585 4.170 0.003 0.000 0.306 51 I C -1.811 174.240 176.117 -0.110 0.000 1.250 51 I CA -1.384 59.887 61.300 -0.048 0.000 0.996 51 I CB 1.843 39.728 38.000 -0.191 0.000 1.261 51 I HN -0.301 nan 8.210 nan 0.000 0.442 52 L N 4.708 125.864 121.223 -0.113 0.000 2.313 52 L HA 0.735 5.077 4.340 0.003 0.000 0.283 52 L C -1.135 175.595 176.870 -0.234 0.000 1.013 52 L CA -0.442 54.329 54.840 -0.115 0.000 0.816 52 L CB 1.711 43.777 42.059 0.013 0.000 1.236 52 L HN 0.530 nan 8.230 nan 0.000 0.419 53 V N 4.567 124.298 119.914 -0.306 0.000 2.487 53 V HA 0.572 4.694 4.120 0.003 0.000 0.298 53 V C -0.471 175.474 176.094 -0.248 0.000 1.028 53 V CA -0.623 61.429 62.300 -0.413 0.000 0.860 53 V CB 1.801 33.199 31.823 -0.708 0.000 0.991 53 V HN 0.790 nan 8.190 nan 0.000 0.427 54 E N 1.769 121.866 120.200 -0.171 0.000 2.277 54 E HA 0.758 5.110 4.350 0.003 0.000 0.266 54 E C -1.078 175.482 176.600 -0.067 0.000 0.901 54 E CA -0.490 55.831 56.400 -0.133 0.000 0.782 54 E CB 2.333 31.963 29.700 -0.117 0.000 1.228 54 E HN 0.709 nan 8.360 nan 0.000 0.424 55 S N 0.990 116.537 115.700 -0.256 0.000 2.566 55 S HA 0.658 5.129 4.470 0.003 0.000 0.298 55 S C -1.416 172.865 174.600 -0.532 0.000 1.083 55 S CA -0.806 57.335 58.200 -0.097 0.000 0.978 55 S CB 0.689 63.958 63.200 0.116 0.000 1.073 55 S HN 0.375 nan 8.310 nan 0.000 0.491 56 Y N 0.400 120.759 120.300 0.098 0.000 2.470 56 Y HA 0.490 5.043 4.550 0.004 0.000 0.341 56 Y C -0.760 175.186 175.900 0.076 0.000 1.021 56 Y CA -1.002 57.154 58.100 0.094 0.000 1.025 56 Y CB 1.111 39.644 38.460 0.122 0.000 1.266 56 Y HN 0.527 nan 8.280 nan 0.000 0.448 57 L N 3.735 125.079 121.223 0.202 0.000 2.295 57 L HA 0.300 4.642 4.340 0.003 0.000 0.288 57 L C -0.259 176.705 176.870 0.157 0.000 1.079 57 L CA 0.200 55.137 54.840 0.162 0.000 0.830 57 L CB 0.304 42.425 42.059 0.102 0.000 1.200 57 L HN 0.788 nan 8.230 nan 0.000 0.438 58 L N 3.747 125.062 121.223 0.153 0.000 2.477 58 L HA 0.266 4.608 4.340 0.003 0.000 0.220 58 L C 1.152 178.080 176.870 0.097 0.000 1.106 58 L CA 0.448 55.358 54.840 0.117 0.000 0.851 58 L CB -0.590 41.529 42.059 0.099 0.000 0.994 58 L HN 0.584 nan 8.230 nan 0.000 0.462 59 R N 0.145 120.714 120.500 0.115 0.000 2.449 59 R HA 0.304 4.646 4.340 0.003 0.000 0.296 59 R C 1.072 177.402 176.300 0.049 0.000 1.047 59 R CA 1.004 57.159 56.100 0.092 0.000 1.018 59 R CB 0.013 30.386 30.300 0.121 0.000 0.962 59 R HN 0.325 nan 8.270 nan 0.000 0.428 60 G N 3.227 112.044 108.800 0.028 0.000 2.176 60 G HA2 -0.266 3.696 3.960 0.003 0.000 0.253 60 G HA3 -0.266 3.696 3.960 0.003 0.000 0.253 60 G C 0.359 175.274 174.900 0.024 0.000 0.979 60 G CA 0.366 45.474 45.100 0.014 0.000 0.641 60 G HN 0.574 nan 8.290 nan 0.000 0.530 61 L N -0.432 120.813 121.223 0.037 0.000 2.663 61 L HA 0.319 4.661 4.340 0.003 0.000 0.218 61 L C 0.923 177.808 176.870 0.025 0.000 1.043 61 L CA 0.713 55.578 54.840 0.042 0.000 0.876 61 L CB 0.407 42.512 42.059 0.077 0.000 1.263 61 L HN 0.166 nan 8.230 nan 0.000 0.486 62 S N 0.137 115.854 115.700 0.029 0.000 2.451 62 S HA 0.236 4.708 4.470 0.003 0.000 0.301 62 S C -0.726 173.880 174.600 0.010 0.000 1.116 62 S CA -0.633 57.579 58.200 0.019 0.000 1.093 62 S CB 1.882 65.098 63.200 0.025 0.000 1.017 62 S HN 0.037 nan 8.310 nan 0.000 0.482 63 D N 1.023 121.425 120.400 0.003 0.000 2.506 63 D HA 0.043 4.685 4.640 0.003 0.000 0.234 63 D C 0.303 176.630 176.300 0.044 0.000 1.143 63 D CA 1.086 55.068 54.000 -0.030 0.000 0.871 63 D CB 0.046 40.890 40.800 0.073 0.000 1.190 63 D HN 0.729 nan 8.370 nan 0.000 0.459 64 H N -0.384 118.701 119.070 0.025 0.000 2.690 64 H HA -0.110 4.447 4.556 0.003 0.000 0.309 64 H C -0.616 174.725 175.328 0.023 0.000 1.138 64 H CA 0.906 56.969 56.048 0.026 0.000 1.142 64 H CB -1.231 28.544 29.762 0.021 0.000 1.410 64 H HN 0.381 nan 8.280 nan 0.000 0.409 65 A N -0.356 122.519 122.820 0.091 0.000 2.488 65 A HA 0.476 4.798 4.320 0.003 0.000 0.295 65 A C 0.057 177.697 177.584 0.093 0.000 1.045 65 A CA -0.543 51.542 52.037 0.079 0.000 0.703 65 A CB 1.493 20.526 19.000 0.055 0.000 1.271 65 A HN 0.148 nan 8.150 nan 0.000 0.400 66 D N 0.335 120.806 120.400 0.117 0.000 2.463 66 D HA 0.202 4.844 4.640 0.003 0.000 0.237 66 D C -0.211 176.202 176.300 0.188 0.000 1.013 66 D CA 0.883 54.998 54.000 0.192 0.000 0.910 66 D CB 0.664 41.621 40.800 0.262 0.000 1.080 66 D HN 0.363 nan 8.370 nan 0.000 0.498 67 L N 0.496 121.785 121.223 0.110 0.000 2.422 67 L HA 0.520 4.861 4.340 0.003 0.000 0.264 67 L C -1.590 175.304 176.870 0.041 0.000 0.984 67 L CA -0.500 54.370 54.840 0.049 0.000 0.819 67 L CB 2.521 44.520 42.059 -0.101 0.000 1.330 67 L HN -0.200 nan 8.230 nan 0.000 0.410 68 M N 3.416 123.039 119.600 0.039 0.000 2.393 68 M HA 0.583 5.065 4.480 0.003 0.000 0.299 68 M C -1.818 174.557 176.300 0.126 0.000 1.103 68 M CA -0.394 54.950 55.300 0.073 0.000 0.910 68 M CB 1.704 34.382 32.600 0.130 0.000 1.659 68 M HN 0.490 nan 8.290 nan 0.000 0.445 69 F N 2.582 122.642 119.950 0.184 0.000 2.450 69 F HA 0.581 5.110 4.527 0.003 0.000 0.332 69 F C 0.066 175.822 175.800 -0.074 0.000 1.093 69 F CA -0.732 57.313 58.000 0.076 0.000 1.003 69 F CB 1.423 40.413 39.000 -0.017 0.000 1.151 69 F HN 0.496 nan 8.300 nan 0.000 0.474 70 R N 2.510 123.057 120.500 0.078 0.000 2.310 70 R HA 0.712 5.054 4.340 0.003 0.000 0.324 70 R C -2.101 173.855 176.300 -0.574 0.000 0.955 70 R CA -0.366 55.401 56.100 -0.554 0.000 0.830 70 R CB 0.982 30.908 30.300 -0.622 0.000 1.154 70 R HN 0.516 nan 8.270 nan 0.000 0.458 71 V N 4.811 124.334 119.914 -0.651 0.000 2.409 71 V HA 0.307 4.429 4.120 0.003 0.000 0.291 71 V C -0.634 175.148 176.094 -0.521 0.000 1.020 71 V CA -0.869 61.123 62.300 -0.512 0.000 0.848 71 V CB 1.318 32.943 31.823 -0.330 0.000 0.990 71 V HN 0.844 nan 8.190 nan 0.000 0.430 72 H N 2.775 121.735 119.070 -0.184 0.000 2.489 72 H HA 0.824 5.382 4.556 0.003 0.000 0.322 72 H C 0.166 175.458 175.328 -0.060 0.000 1.091 72 H CA 0.119 56.117 56.048 -0.084 0.000 1.291 72 H CB 1.660 31.395 29.762 -0.045 0.000 1.436 72 H HN 0.939 nan 8.280 nan 0.000 0.480 73 A N 2.180 125.082 122.820 0.137 0.000 2.606 73 A HA 0.386 4.708 4.320 0.003 0.000 0.293 73 A C 0.352 178.047 177.584 0.186 0.000 1.082 73 A CA -0.972 51.125 52.037 0.100 0.000 0.685 73 A CB 1.527 20.540 19.000 0.023 0.000 1.284 73 A HN 0.721 nan 8.150 nan 0.000 0.408 74 R N 0.152 120.746 120.500 0.157 0.000 2.246 74 R HA 0.082 4.423 4.340 0.003 0.000 0.199 74 R C 0.376 176.838 176.300 0.270 0.000 0.984 74 R CA 1.423 57.643 56.100 0.201 0.000 1.015 74 R CB -0.086 30.284 30.300 0.116 0.000 0.930 74 R HN 0.910 nan 8.270 nan 0.000 0.475 75 T N -3.434 111.200 114.554 0.133 0.000 2.909 75 T HA 0.396 4.748 4.350 0.003 0.000 0.299 75 T C 0.910 175.500 174.700 -0.183 0.000 1.073 75 T CA -0.789 61.289 62.100 -0.037 0.000 0.999 75 T CB 1.885 70.740 68.868 -0.021 0.000 1.098 75 T HN -0.106 nan 8.240 nan 0.000 0.477 76 L N 1.438 122.405 121.223 -0.426 0.000 2.291 76 L HA 0.014 4.356 4.340 0.003 0.000 0.214 76 L C 2.868 179.604 176.870 -0.223 0.000 1.120 76 L CA 0.557 55.170 54.840 -0.379 0.000 0.799 76 L CB -0.501 41.225 42.059 -0.554 0.000 0.925 76 L HN 0.780 nan 8.230 nan 0.000 0.446 77 S N 0.053 115.655 115.700 -0.163 0.000 2.365 77 S HA -0.224 4.248 4.470 0.003 0.000 0.225 77 S C 1.512 176.084 174.600 -0.047 0.000 1.039 77 S CA 1.694 59.846 58.200 -0.081 0.000 1.033 77 S CB -0.192 62.987 63.200 -0.036 0.000 0.887 77 S HN 0.468 nan 8.310 nan 0.000 0.447 78 D N 0.570 120.952 120.400 -0.031 0.000 2.117 78 D HA -0.053 4.589 4.640 0.003 0.000 0.197 78 D C 2.124 178.291 176.300 -0.221 0.000 0.987 78 D CA 1.240 55.225 54.000 -0.025 0.000 0.829 78 D CB -0.785 40.052 40.800 0.062 0.000 0.961 78 D HN 0.317 nan 8.370 nan 0.000 0.460 79 T N 0.696 115.151 114.554 -0.164 0.000 2.746 79 T HA -0.188 4.163 4.350 0.003 0.000 0.267 79 T C 1.884 176.520 174.700 -0.106 0.000 1.039 79 T CA 1.332 63.345 62.100 -0.145 0.000 1.142 79 T CB -0.145 68.669 68.868 -0.088 0.000 0.866 79 T HN 0.234 nan 8.240 nan 0.000 0.444 80 Q N 0.362 120.099 119.800 -0.105 0.000 2.030 80 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 80 Q C 2.444 178.395 176.000 -0.082 0.000 0.986 80 Q CA 1.323 57.084 55.803 -0.071 0.000 0.843 80 Q CB -0.051 28.646 28.738 -0.068 0.000 0.904 80 Q HN 0.326 nan 8.270 nan 0.000 0.420 81 Q N -0.234 119.509 119.800 -0.095 0.000 2.061 81 Q HA -0.187 4.154 4.340 0.003 0.000 0.204 81 Q C 1.900 177.785 176.000 -0.192 0.000 0.984 81 Q CA 1.520 57.297 55.803 -0.042 0.000 0.846 81 Q CB -0.588 28.241 28.738 0.151 0.000 0.902 81 Q HN 0.460 nan 8.270 nan 0.000 0.421 82 F N 0.974 120.476 119.950 -0.746 0.000 2.075 82 F HA -0.174 4.354 4.527 0.003 0.000 0.297 82 F C 2.057 177.660 175.800 -0.328 0.000 1.113 82 F CA 1.213 58.661 58.000 -0.921 0.000 1.218 82 F CB -0.430 37.835 39.000 -1.225 0.000 0.984 82 F HN -0.014 nan 8.300 nan 0.000 0.472 83 L N -0.647 120.362 121.223 -0.357 0.000 2.083 83 L HA -0.215 4.127 4.340 0.003 0.000 0.209 83 L C 2.771 179.578 176.870 -0.104 0.000 1.083 83 L CA 1.487 56.198 54.840 -0.214 0.000 0.752 83 L CB -0.867 41.227 42.059 0.058 0.000 0.899 83 L HN 0.291 nan 8.230 nan 0.000 0.433 84 S N -0.377 115.266 115.700 -0.095 0.000 2.355 84 S HA -0.156 4.315 4.470 0.003 0.000 0.222 84 S C 2.169 176.723 174.600 -0.076 0.000 1.031 84 S CA 1.172 59.342 58.200 -0.050 0.000 0.993 84 S CB -0.070 63.117 63.200 -0.022 0.000 0.859 84 S HN 0.435 nan 8.310 nan 0.000 0.453 85 A N 0.910 123.679 122.820 -0.086 0.000 1.883 85 A HA -0.073 4.249 4.320 0.003 0.000 0.217 85 A C 1.997 179.508 177.584 -0.123 0.000 1.186 85 A CA 1.871 53.880 52.037 -0.047 0.000 0.624 85 A CB -1.219 17.835 19.000 0.089 0.000 0.822 85 A HN 0.684 nan 8.150 nan 0.000 0.444 86 F N 0.274 119.955 119.950 -0.448 0.000 2.095 86 F HA -0.175 4.354 4.527 0.003 0.000 0.298 86 F C 2.227 177.847 175.800 -0.299 0.000 1.104 86 F CA 2.150 59.877 58.000 -0.455 0.000 1.232 86 F CB -0.333 38.248 39.000 -0.700 0.000 0.987 86 F HN 0.162 nan 8.300 nan 0.000 0.475 87 M N -0.293 119.121 119.600 -0.309 0.000 2.460 87 M HA -0.040 4.442 4.480 0.003 0.000 0.263 87 M C 2.202 178.327 176.300 -0.292 0.000 1.071 87 M CA 1.180 56.273 55.300 -0.345 0.000 1.096 87 M CB -0.773 31.777 32.600 -0.082 0.000 1.408 87 M HN 0.346 nan 8.290 nan 0.000 0.463 88 G N 0.075 108.741 108.800 -0.224 0.000 2.494 88 G HA2 -0.060 3.902 3.960 0.003 0.000 0.216 88 G HA3 -0.060 3.902 3.960 0.003 0.000 0.216 88 G C 0.808 175.604 174.900 -0.174 0.000 1.140 88 G CA 0.472 45.475 45.100 -0.162 0.000 0.801 88 G HN 0.491 nan 8.290 nan 0.000 0.536 89 T N -1.845 112.572 114.554 -0.228 0.000 2.855 89 T HA 0.114 4.466 4.350 0.003 0.000 0.322 89 T C 1.496 176.089 174.700 -0.179 0.000 1.088 89 T CA -0.319 61.671 62.100 -0.183 0.000 1.104 89 T CB 1.215 69.959 68.868 -0.207 0.000 0.996 89 T HN 0.073 nan 8.240 nan 0.000 0.549 90 R N 0.248 120.698 120.500 -0.083 0.000 2.103 90 R HA -0.091 4.251 4.340 0.003 0.000 0.242 90 R C 2.297 178.620 176.300 0.038 0.000 1.142 90 R CA 1.810 57.904 56.100 -0.010 0.000 0.960 90 R CB -0.969 29.365 30.300 0.056 0.000 0.858 90 R HN 0.850 nan 8.270 nan 0.000 0.439 91 L N -0.217 120.992 121.223 -0.023 0.000 2.017 91 L HA -0.093 4.249 4.340 0.003 0.000 0.208 91 L C 2.222 178.830 176.870 -0.437 0.000 1.073 91 L CA 2.015 56.756 54.840 -0.165 0.000 0.745 91 L CB -0.804 41.109 42.059 -0.243 0.000 0.894 91 L HN 0.275 nan 8.230 nan 0.000 0.432 92 G N -0.592 107.845 108.800 -0.605 0.000 2.432 92 G HA2 -0.256 3.706 3.960 0.003 0.000 0.219 92 G HA3 -0.256 3.706 3.960 0.003 0.000 0.219 92 G C 1.592 176.236 174.900 -0.426 0.000 1.135 92 G CA 0.654 45.300 45.100 -0.756 0.000 0.767 92 G HN 0.388 nan 8.290 nan 0.000 0.550 93 R N -0.605 119.704 120.500 -0.319 0.000 2.237 93 R HA 0.024 4.366 4.340 0.003 0.000 0.219 93 R C 1.278 177.373 176.300 -0.341 0.000 1.080 93 R CA 0.705 56.628 56.100 -0.294 0.000 0.995 93 R CB -0.085 30.038 30.300 -0.295 0.000 0.875 93 R HN 0.400 nan 8.270 nan 0.000 0.462 94 H N -0.436 118.552 119.070 -0.137 0.000 2.505 94 H HA 0.218 4.776 4.556 0.003 0.000 0.289 94 H C 0.006 175.217 175.328 -0.195 0.000 1.052 94 H CA 0.101 56.097 56.048 -0.087 0.000 1.156 94 H CB 0.279 30.079 29.762 0.064 0.000 1.507 94 H HN 0.033 nan 8.280 nan 0.000 0.548 95 L N 0.783 121.908 121.223 -0.163 0.000 2.344 95 L HA 0.320 4.661 4.340 0.003 0.000 0.272 95 L C 0.266 177.132 176.870 -0.007 0.000 1.035 95 L CA -0.558 54.197 54.840 -0.143 0.000 0.807 95 L CB 1.839 43.752 42.059 -0.244 0.000 1.237 95 L HN -0.091 nan 8.230 nan 0.000 0.442 96 T N 0.358 114.946 114.554 0.057 0.000 2.772 96 T HA 0.248 4.599 4.350 0.003 0.000 0.288 96 T C -0.132 174.640 174.700 0.120 0.000 0.994 96 T CA -0.587 61.559 62.100 0.078 0.000 0.951 96 T CB 1.131 70.034 68.868 0.059 0.000 0.933 96 T HN 0.499 nan 8.240 nan 0.000 0.447 97 S N 2.748 118.516 115.700 0.113 0.000 2.498 97 S HA 0.369 4.840 4.470 0.003 0.000 0.281 97 S C 1.289 175.818 174.600 -0.119 0.000 1.265 97 S CA -0.724 57.457 58.200 -0.031 0.000 1.071 97 S CB 0.897 64.088 63.200 -0.015 0.000 0.894 97 S HN 0.872 nan 8.310 nan 0.000 0.491 98 G N 2.689 111.353 108.800 -0.226 0.000 3.229 98 G HA2 0.563 4.525 3.960 0.003 0.000 0.165 98 G HA3 0.563 4.525 3.960 0.003 0.000 0.165 98 G C 0.504 175.298 174.900 -0.178 0.000 1.753 98 G CA -0.185 44.822 45.100 -0.155 0.000 1.054 98 G HN 0.867 nan 8.290 nan 0.000 0.544 99 G N -1.405 107.296 108.800 -0.164 0.000 2.572 99 G HA2 0.477 4.439 3.960 0.003 0.000 0.261 99 G HA3 0.477 4.439 3.960 0.003 0.000 0.261 99 G C -1.443 173.344 174.900 -0.189 0.000 1.197 99 G CA -0.132 44.882 45.100 -0.143 0.000 0.870 99 G HN 0.660 nan 8.290 nan 0.000 0.548 100 L N 0.032 121.155 121.223 -0.165 0.000 2.562 100 L HA 0.615 4.957 4.340 0.003 0.000 0.266 100 L C -1.070 175.628 176.870 -0.286 0.000 0.949 100 L CA -0.349 54.361 54.840 -0.216 0.000 0.879 100 L CB 1.674 43.630 42.059 -0.172 0.000 1.278 100 L HN 0.466 nan 8.230 nan 0.000 0.404 101 L N 4.572 125.573 121.223 -0.370 0.000 2.422 101 L HA 0.641 4.983 4.340 0.003 0.000 0.264 101 L C -1.130 175.471 176.870 -0.448 0.000 0.984 101 L CA -0.818 53.816 54.840 -0.343 0.000 0.819 101 L CB 2.354 44.323 42.059 -0.149 0.000 1.330 101 L HN 0.561 nan 8.230 nan 0.000 0.410 102 H N 1.098 120.200 119.070 0.053 0.000 2.690 102 H HA 0.803 5.361 4.556 0.003 0.000 0.368 102 H C -0.457 174.944 175.328 0.122 0.000 1.150 102 H CA -0.837 55.257 56.048 0.076 0.000 1.174 102 H CB 2.613 32.410 29.762 0.058 0.000 1.684 102 H HN 0.750 nan 8.280 nan 0.000 0.538 103 G N 0.359 109.341 108.800 0.303 0.000 2.703 103 G HA2 0.376 4.338 3.960 0.003 0.000 0.294 103 G HA3 0.376 4.338 3.960 0.003 0.000 0.294 103 G C -1.439 173.705 174.900 0.408 0.000 1.451 103 G CA -0.512 44.791 45.100 0.338 0.000 0.869 103 G HN 0.495 nan 8.290 nan 0.000 0.516 104 V N 1.256 121.343 119.914 0.288 0.000 2.567 104 V HA 0.756 4.878 4.120 0.003 0.000 0.289 104 V C 0.712 176.927 176.094 0.201 0.000 1.049 104 V CA 0.085 62.423 62.300 0.064 0.000 0.969 104 V CB 1.509 33.174 31.823 -0.262 0.000 0.995 104 V HN 1.402 nan 8.190 nan 0.000 0.471 105 S N 6.068 121.842 115.700 0.123 0.000 2.565 105 S HA 0.571 5.043 4.470 0.003 0.000 0.274 105 S C -0.483 174.117 174.600 -0.000 0.000 1.309 105 S CA -0.455 57.785 58.200 0.067 0.000 1.043 105 S CB 0.980 64.168 63.200 -0.019 0.000 0.939 105 S HN 0.864 nan 8.310 nan 0.000 0.504 106 K N 0.731 121.141 120.400 0.016 0.000 2.482 106 K HA 0.413 4.735 4.320 0.003 0.000 0.257 106 K C -0.994 175.574 176.600 -0.053 0.000 0.969 106 K CA -1.024 55.195 56.287 -0.112 0.000 0.842 106 K CB 1.625 33.875 32.500 -0.416 0.000 1.359 106 K HN 0.598 nan 8.250 nan 0.000 0.441 107 K N 2.355 122.709 120.400 -0.076 0.000 2.448 107 K HA 0.105 4.427 4.320 0.003 0.000 0.278 107 K C -2.393 174.183 176.600 -0.040 0.000 1.009 107 K CA -0.892 55.365 56.287 -0.050 0.000 0.995 107 K CB 0.320 32.783 32.500 -0.062 0.000 0.917 107 K HN 0.181 nan 8.250 nan 0.000 0.481 108 P HA 0.061 nan 4.420 nan 0.000 0.268 108 P C -0.127 177.132 177.300 -0.069 0.000 1.205 108 P CA -0.208 62.902 63.100 0.017 0.000 0.771 108 P CB 0.970 32.683 31.700 0.022 0.000 0.858 109 T N 0.732 115.225 114.554 -0.101 0.000 2.937 109 T HA -0.026 4.325 4.350 0.003 0.000 0.260 109 T C 0.753 175.150 174.700 -0.506 0.000 1.051 109 T CA 1.511 63.402 62.100 -0.347 0.000 1.141 109 T CB -0.407 68.160 68.868 -0.501 0.000 0.879 109 T HN 0.407 nan 8.240 nan 0.000 0.459 110 Y N -0.258 119.981 120.300 -0.101 0.000 2.498 110 Y HA 0.318 4.870 4.550 0.004 0.000 0.259 110 Y C 2.200 177.647 175.900 -0.755 0.000 1.086 110 Y CA -0.478 57.467 58.100 -0.260 0.000 1.287 110 Y CB -0.217 38.192 38.460 -0.085 0.000 1.146 110 Y HN -0.071 nan 8.280 nan 0.000 0.523 111 V N 0.297 119.846 119.914 -0.609 0.000 2.490 111 V HA -0.323 3.799 4.120 0.003 0.000 0.250 111 V C 2.484 178.266 176.094 -0.519 0.000 1.061 111 V CA 1.794 63.558 62.300 -0.894 0.000 1.064 111 V CB -1.153 30.518 31.823 -0.253 0.000 0.670 111 V HN 0.461 nan 8.190 nan 0.000 0.461 112 A N 0.682 123.333 122.820 -0.282 0.000 1.940 112 A HA -0.115 4.207 4.320 0.003 0.000 0.219 112 A C 2.309 179.841 177.584 -0.087 0.000 1.176 112 A CA 1.868 53.826 52.037 -0.131 0.000 0.631 112 A CB -1.006 17.939 19.000 -0.093 0.000 0.814 112 A HN 0.560 nan 8.150 nan 0.000 0.446 113 G N -1.700 107.028 108.800 -0.119 0.000 2.848 113 G HA2 0.266 4.228 3.960 0.003 0.000 0.208 113 G HA3 0.266 4.228 3.960 0.003 0.000 0.208 113 G C 0.262 175.278 174.900 0.193 0.000 1.152 113 G CA -0.242 44.873 45.100 0.026 0.000 0.789 113 G HN 0.240 nan 8.290 nan 0.000 0.531 114 F N 1.237 121.235 119.950 0.081 0.000 2.378 114 F HA 0.377 4.905 4.527 0.002 0.000 0.319 114 F C -1.450 174.380 175.800 0.050 0.000 1.155 114 F CA -3.677 54.364 58.000 0.069 0.000 1.157 114 F CB 0.222 39.268 39.000 0.076 0.000 1.252 114 F HN -0.128 nan 8.300 nan 0.000 0.550 115 P HA 0.029 nan 4.420 nan 0.000 0.270 115 P C 0.359 177.736 177.300 0.128 0.000 1.223 115 P CA -0.038 63.142 63.100 0.133 0.000 0.785 115 P CB 0.878 32.624 31.700 0.077 0.000 0.923 116 E N 0.765 121.017 120.200 0.086 0.000 2.106 116 E HA -0.119 4.233 4.350 0.003 0.000 0.192 116 E C 1.926 178.566 176.600 0.067 0.000 0.984 116 E CA 1.669 58.113 56.400 0.073 0.000 0.806 116 E CB -0.641 29.090 29.700 0.051 0.000 0.750 116 E HN 0.590 nan 8.360 nan 0.000 0.458 117 S N 0.913 116.645 115.700 0.054 0.000 2.368 117 S HA -0.153 4.319 4.470 0.003 0.000 0.225 117 S C 2.121 176.749 174.600 0.048 0.000 1.030 117 S CA 1.204 59.428 58.200 0.040 0.000 0.999 117 S CB -0.356 62.858 63.200 0.023 0.000 0.844 117 S HN 0.186 nan 8.310 nan 0.000 0.459 118 M N 1.209 120.845 119.600 0.060 0.000 2.159 118 M HA -0.055 4.427 4.480 0.003 0.000 0.263 118 M C 2.147 178.525 176.300 0.130 0.000 1.063 118 M CA 1.486 56.829 55.300 0.071 0.000 1.110 118 M CB -0.187 32.440 32.600 0.045 0.000 1.374 118 M HN 0.255 nan 8.290 nan 0.000 0.411 119 K N -0.778 119.714 120.400 0.152 0.000 2.057 119 K HA -0.116 4.205 4.320 0.003 0.000 0.207 119 K C 1.740 178.397 176.600 0.095 0.000 1.049 119 K CA 1.947 58.319 56.287 0.142 0.000 0.931 119 K CB -0.246 32.324 32.500 0.116 0.000 0.714 119 K HN 0.404 nan 8.250 nan 0.000 0.440 120 T N 1.120 115.718 114.554 0.072 0.000 2.746 120 T HA -0.143 4.209 4.350 0.003 0.000 0.267 120 T C 1.580 176.311 174.700 0.052 0.000 1.039 120 T CA 1.449 63.581 62.100 0.053 0.000 1.142 120 T CB -0.160 68.732 68.868 0.040 0.000 0.866 120 T HN 0.316 nan 8.240 nan 0.000 0.444 121 E N 0.745 120.976 120.200 0.052 0.000 2.106 121 E HA 0.014 4.366 4.350 0.003 0.000 0.192 121 E C 2.145 178.781 176.600 0.060 0.000 0.984 121 E CA 0.679 57.105 56.400 0.043 0.000 0.806 121 E CB -0.289 29.428 29.700 0.028 0.000 0.750 121 E HN 0.386 nan 8.360 nan 0.000 0.458 122 L N 0.647 121.921 121.223 0.085 0.000 2.131 122 L HA -0.222 4.120 4.340 0.003 0.000 0.210 122 L C 2.375 179.298 176.870 0.087 0.000 1.092 122 L CA 1.140 56.043 54.840 0.105 0.000 0.759 122 L CB -0.236 41.913 42.059 0.149 0.000 0.903 122 L HN 0.195 nan 8.230 nan 0.000 0.435 123 Q N -0.727 119.117 119.800 0.073 0.000 2.137 123 Q HA -0.028 4.314 4.340 0.003 0.000 0.198 123 Q C 0.661 176.692 176.000 0.052 0.000 0.960 123 Q CA 0.266 56.104 55.803 0.059 0.000 0.847 123 Q CB 0.125 28.893 28.738 0.050 0.000 0.915 123 Q HN 0.217 nan 8.270 nan 0.000 0.448 124 V N 3.307 123.250 119.914 0.048 0.000 2.584 124 V HA -0.104 4.018 4.120 0.003 0.000 0.303 124 V C 0.334 176.457 176.094 0.048 0.000 1.035 124 V CA 0.033 62.358 62.300 0.041 0.000 1.172 124 V CB 0.140 31.983 31.823 0.033 0.000 0.896 124 V HN 0.316 nan 8.190 nan 0.000 0.486 125 N N 4.109 122.836 118.700 0.045 0.000 2.447 125 N HA 0.126 4.868 4.740 0.003 0.000 0.263 125 N C 0.528 176.072 175.510 0.057 0.000 1.226 125 N CA 0.707 53.787 53.050 0.051 0.000 0.906 125 N CB 1.518 40.032 38.487 0.045 0.000 1.060 125 N HN 0.841 nan 8.380 nan 0.000 0.468 126 G N 1.190 110.033 108.800 0.070 0.000 2.783 126 G HA2 -0.002 3.960 3.960 0.003 0.000 0.182 126 G HA3 -0.002 3.960 3.960 0.003 0.000 0.182 126 G C -0.023 174.926 174.900 0.081 0.000 1.516 126 G CA -0.175 44.973 45.100 0.080 0.000 1.079 126 G HN 0.482 nan 8.290 nan 0.000 0.573 127 E N -0.053 120.205 120.200 0.097 0.000 2.384 127 E HA 0.274 4.626 4.350 0.003 0.000 0.266 127 E C -0.845 175.811 176.600 0.094 0.000 1.012 127 E CA 0.288 56.746 56.400 0.097 0.000 0.901 127 E CB 1.024 30.793 29.700 0.115 0.000 0.967 127 E HN 0.299 nan 8.360 nan 0.000 0.435 128 S N 3.074 118.823 115.700 0.083 0.000 2.417 128 S HA 0.500 4.971 4.470 0.003 0.000 0.189 128 S C -0.677 173.965 174.600 0.070 0.000 1.005 128 S CA -0.096 58.152 58.200 0.081 0.000 1.116 128 S CB -0.042 63.201 63.200 0.072 0.000 1.343 128 S HN 0.545 nan 8.310 nan 0.000 0.406 129 G N 1.698 110.542 108.800 0.074 0.000 2.630 129 G HA2 0.678 4.640 3.960 0.003 0.000 0.296 129 G HA3 0.678 4.640 3.960 0.003 0.000 0.296 129 G C -0.423 174.511 174.900 0.057 0.000 1.285 129 G CA -0.509 44.628 45.100 0.061 0.000 0.958 129 G HN 1.119 nan 8.290 nan 0.000 0.479 130 S N -0.676 115.048 115.700 0.041 0.000 2.584 130 S HA 0.430 4.902 4.470 0.003 0.000 0.273 130 S C 0.553 175.162 174.600 0.016 0.000 1.311 130 S CA -0.415 57.803 58.200 0.030 0.000 1.034 130 S CB 0.929 64.141 63.200 0.020 0.000 0.939 130 S HN 0.818 nan 8.310 nan 0.000 0.513 131 R N 0.055 120.560 120.500 0.007 0.000 3.251 131 R HA -0.110 4.231 4.340 0.003 0.000 0.249 131 R C -2.292 173.978 176.300 -0.051 0.000 0.949 131 R CA 0.563 56.648 56.100 -0.024 0.000 0.645 131 R CB -2.022 28.252 30.300 -0.043 0.000 1.065 131 R HN 0.660 nan 8.270 nan 0.000 0.452 132 P HA -0.006 nan 4.420 nan 0.000 0.274 132 P C -0.255 177.033 177.300 -0.021 0.000 1.256 132 P CA -0.246 62.866 63.100 0.020 0.000 0.795 132 P CB 0.462 32.218 31.700 0.093 0.000 1.038 133 Y N -0.307 120.013 120.300 0.034 0.000 2.379 133 Y HA 0.365 4.918 4.550 0.004 0.000 0.337 133 Y C 1.123 177.010 175.900 -0.021 0.000 1.238 133 Y CA 0.258 58.364 58.100 0.011 0.000 1.405 133 Y CB 0.288 38.728 38.460 -0.034 0.000 1.310 133 Y HN 0.401 nan 8.280 nan 0.000 0.569 134 A N 3.082 125.983 122.820 0.135 0.000 2.371 134 A HA 0.822 5.144 4.320 0.003 0.000 0.311 134 A C -1.385 176.123 177.584 -0.128 0.000 1.068 134 A CA -0.643 51.374 52.037 -0.035 0.000 0.744 134 A CB 0.702 19.746 19.000 0.073 0.000 1.239 134 A HN 0.594 nan 8.150 nan 0.000 0.435 135 I N 0.866 121.285 120.570 -0.252 0.000 2.689 135 I HA 0.624 4.796 4.170 0.003 0.000 0.299 135 I C -0.597 175.484 176.117 -0.060 0.000 1.059 135 I CA -0.800 60.375 61.300 -0.207 0.000 1.055 135 I CB 2.253 39.955 38.000 -0.496 0.000 1.243 135 I HN 0.272 nan 8.210 nan 0.000 0.425 136 V N 5.988 125.872 119.914 -0.049 0.000 2.569 136 V HA 0.520 4.642 4.120 0.003 0.000 0.301 136 V C -0.540 175.498 176.094 -0.094 0.000 1.044 136 V CA -0.396 61.844 62.300 -0.100 0.000 0.874 136 V CB 1.813 33.492 31.823 -0.240 0.000 1.002 136 V HN 0.494 nan 8.190 nan 0.000 0.424 137 I N 6.870 127.400 120.570 -0.067 0.000 2.439 137 I HA 0.405 4.577 4.170 0.003 0.000 0.283 137 I C -2.640 173.375 176.117 -0.171 0.000 1.023 137 I CA -1.945 59.261 61.300 -0.157 0.000 1.100 137 I CB 2.637 40.502 38.000 -0.225 0.000 1.238 137 I HN 0.399 nan 8.210 nan 0.000 0.445 138 P HA 0.402 nan 4.420 nan 0.000 0.279 138 P C -0.718 176.535 177.300 -0.077 0.000 1.239 138 P CA -0.055 62.985 63.100 -0.101 0.000 0.789 138 P CB 1.072 32.724 31.700 -0.081 0.000 0.933 139 I N 1.701 122.283 120.570 0.021 0.000 2.582 139 I HA 0.407 4.579 4.170 0.003 0.000 0.292 139 I C 0.092 176.296 176.117 0.146 0.000 1.066 139 I CA -0.863 60.478 61.300 0.069 0.000 1.053 139 I CB 2.666 40.703 38.000 0.061 0.000 1.241 139 I HN 0.151 nan 8.210 nan 0.000 0.421 140 K N 5.529 125.999 120.400 0.116 0.000 2.323 140 K HA 0.415 4.737 4.320 0.003 0.000 0.259 140 K C -0.769 175.892 176.600 0.102 0.000 0.947 140 K CA -0.806 55.567 56.287 0.143 0.000 0.819 140 K CB 1.456 34.024 32.500 0.113 0.000 1.109 140 K HN 0.398 nan 8.250 nan 0.000 0.429 141 K N 2.208 122.687 120.400 0.132 0.000 2.168 141 K HA 0.076 4.398 4.320 0.003 0.000 0.258 141 K C -0.095 176.542 176.600 0.062 0.000 1.010 141 K CA -0.272 55.979 56.287 -0.060 0.000 0.929 141 K CB 0.707 32.988 32.500 -0.365 0.000 0.998 141 K HN 0.765 nan 8.250 nan 0.000 0.479 142 D N -0.703 119.718 120.400 0.035 0.000 2.383 142 D HA 0.193 4.835 4.640 0.003 0.000 0.248 142 D C 0.853 177.253 176.300 0.167 0.000 1.170 142 D CA -0.413 53.661 54.000 0.124 0.000 0.977 142 D CB 0.474 41.344 40.800 0.118 0.000 1.120 142 D HN 0.329 nan 8.370 nan 0.000 0.481 143 A N 0.495 123.446 122.820 0.218 0.000 1.940 143 A HA -0.251 4.071 4.320 0.003 0.000 0.219 143 A C 1.876 179.592 177.584 0.219 0.000 1.176 143 A CA 1.818 54.020 52.037 0.274 0.000 0.631 143 A CB -0.929 18.194 19.000 0.205 0.000 0.814 143 A HN 0.640 nan 8.150 nan 0.000 0.446 144 E N -0.821 119.498 120.200 0.198 0.000 2.097 144 E HA -0.223 4.129 4.350 0.003 0.000 0.196 144 E C 1.692 178.349 176.600 0.096 0.000 1.000 144 E CA 1.287 57.809 56.400 0.202 0.000 0.804 144 E CB -0.390 29.498 29.700 0.313 0.000 0.740 144 E HN 0.847 nan 8.360 nan 0.000 0.454 145 W N -0.114 121.051 121.300 -0.224 0.000 2.358 145 W HA -0.205 4.454 4.660 -0.001 0.000 0.303 145 W C 0.956 177.219 176.519 -0.426 0.000 1.208 145 W CA 1.212 58.192 57.345 -0.609 0.000 1.274 145 W CB -0.490 28.478 29.460 -0.820 0.000 1.138 145 W HN 0.193 nan 8.180 nan 0.000 0.515 146 W N 0.305 121.639 121.300 0.057 0.000 2.584 146 W HA 0.075 4.737 4.660 0.003 0.000 0.264 146 W C 2.625 179.101 176.519 -0.072 0.000 1.264 146 W CA 1.032 58.364 57.345 -0.021 0.000 1.306 146 W CB -0.834 28.686 29.460 0.100 0.000 1.110 146 W HN -0.124 nan 8.180 nan 0.000 0.606 147 A N 0.485 123.373 122.820 0.114 0.000 2.014 147 A HA 0.022 4.344 4.320 0.003 0.000 0.218 147 A C 1.042 178.612 177.584 -0.024 0.000 1.163 147 A CA 0.450 52.525 52.037 0.063 0.000 0.652 147 A CB -0.805 18.238 19.000 0.071 0.000 0.808 147 A HN 0.129 nan 8.150 nan 0.000 0.449 148 L N 1.515 122.655 121.223 -0.139 0.000 2.483 148 L HA 0.130 4.472 4.340 0.003 0.000 0.276 148 L C 0.351 177.130 176.870 -0.152 0.000 1.213 148 L CA -0.536 54.185 54.840 -0.197 0.000 0.843 148 L CB 0.214 42.030 42.059 -0.404 0.000 1.107 148 L HN 0.506 nan 8.230 nan 0.000 0.487 149 D N 0.601 120.940 120.400 -0.101 0.000 2.411 149 D HA 0.032 4.674 4.640 0.003 0.000 0.251 149 D C 0.618 176.881 176.300 -0.061 0.000 1.201 149 D CA -0.595 53.371 54.000 -0.056 0.000 0.996 149 D CB 0.567 41.351 40.800 -0.026 0.000 1.101 149 D HN 0.472 nan 8.370 nan 0.000 0.504 150 Q N -0.471 119.327 119.800 -0.004 0.000 2.096 150 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 150 Q C 1.840 177.882 176.000 0.070 0.000 0.982 150 Q CA 2.062 57.896 55.803 0.053 0.000 0.850 150 Q CB -0.187 28.580 28.738 0.047 0.000 0.901 150 Q HN 0.699 nan 8.270 nan 0.000 0.422 151 E N -0.998 119.221 120.200 0.032 0.000 2.077 151 E HA -0.218 4.134 4.350 0.003 0.000 0.193 151 E C 1.760 178.367 176.600 0.012 0.000 0.989 151 E CA 1.028 57.451 56.400 0.038 0.000 0.800 151 E CB -0.235 29.479 29.700 0.024 0.000 0.746 151 E HN 0.485 nan 8.360 nan 0.000 0.452 152 A N 1.208 124.004 122.820 -0.040 0.000 1.877 152 A HA -0.175 4.147 4.320 0.003 0.000 0.216 152 A C 2.177 179.670 177.584 -0.151 0.000 1.186 152 A CA 1.471 53.457 52.037 -0.084 0.000 0.620 152 A CB -0.439 18.490 19.000 -0.117 0.000 0.822 152 A HN 0.163 nan 8.150 nan 0.000 0.443 153 R N -1.004 119.348 120.500 -0.247 0.000 2.075 153 R HA -0.079 4.263 4.340 0.003 0.000 0.232 153 R C 2.320 178.449 176.300 -0.286 0.000 1.126 153 R CA 1.777 57.616 56.100 -0.435 0.000 0.963 153 R CB -0.742 29.229 30.300 -0.549 0.000 0.858 153 R HN 0.551 nan 8.270 nan 0.000 0.435 154 T N 0.903 115.444 114.554 -0.020 0.000 2.699 154 T HA -0.213 4.139 4.350 0.003 0.000 0.268 154 T C 1.897 176.676 174.700 0.132 0.000 1.036 154 T CA 1.597 63.784 62.100 0.145 0.000 1.147 154 T CB -0.250 68.800 68.868 0.304 0.000 0.862 154 T HN 0.392 nan 8.240 nan 0.000 0.446 155 A N 0.963 123.822 122.820 0.065 0.000 1.897 155 A HA 0.111 4.433 4.320 0.003 0.000 0.215 155 A C 2.319 179.921 177.584 0.029 0.000 1.181 155 A CA 0.969 53.038 52.037 0.053 0.000 0.620 155 A CB -0.766 18.254 19.000 0.032 0.000 0.821 155 A HN 0.462 nan 8.150 nan 0.000 0.443 156 L N -1.016 120.222 121.223 0.024 0.000 2.083 156 L HA -0.202 4.140 4.340 0.003 0.000 0.209 156 L C 2.679 179.598 176.870 0.083 0.000 1.083 156 L CA 0.994 55.883 54.840 0.082 0.000 0.752 156 L CB -0.407 41.760 42.059 0.179 0.000 0.899 156 L HN 0.313 nan 8.230 nan 0.000 0.433 157 M N -0.935 118.683 119.600 0.029 0.000 2.254 157 M HA -0.186 4.296 4.480 0.003 0.000 0.265 157 M C 2.192 178.511 176.300 0.031 0.000 1.066 157 M CA 1.386 56.709 55.300 0.038 0.000 1.123 157 M CB -1.031 31.499 32.600 -0.117 0.000 1.388 157 M HN 0.302 nan 8.290 nan 0.000 0.425 158 Q N 0.269 120.007 119.800 -0.104 0.000 2.135 158 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 158 Q C 1.986 177.819 176.000 -0.278 0.000 0.981 158 Q CA 1.756 57.238 55.803 -0.535 0.000 0.856 158 Q CB 0.037 28.572 28.738 -0.337 0.000 0.902 158 Q HN 0.585 nan 8.270 nan 0.000 0.425 159 E N -0.886 119.253 120.200 -0.101 0.000 2.047 159 E HA -0.266 4.086 4.350 0.003 0.000 0.191 159 E C 1.842 178.421 176.600 -0.034 0.000 0.987 159 E CA 1.182 57.547 56.400 -0.058 0.000 0.799 159 E CB -0.154 29.540 29.700 -0.009 0.000 0.752 159 E HN 0.496 nan 8.360 nan 0.000 0.449 160 H N 0.022 119.049 119.070 -0.071 0.000 2.252 160 H HA -0.155 4.402 4.556 0.003 0.000 0.292 160 H C 2.050 177.339 175.328 -0.065 0.000 1.082 160 H CA 2.991 59.010 56.048 -0.047 0.000 1.229 160 H CB -0.472 29.296 29.762 0.010 0.000 1.353 160 H HN 0.077 nan 8.280 nan 0.000 0.488 161 T N -0.174 114.399 114.554 0.032 0.000 2.720 161 T HA -0.238 4.114 4.350 0.003 0.000 0.268 161 T C 1.961 176.588 174.700 -0.122 0.000 1.037 161 T CA 1.605 63.682 62.100 -0.039 0.000 1.144 161 T CB -0.355 68.447 68.868 -0.110 0.000 0.864 161 T HN 0.352 nan 8.240 nan 0.000 0.444 162 Q N 1.378 121.082 119.800 -0.159 0.000 2.050 162 Q HA 0.012 4.353 4.340 0.003 0.000 0.202 162 Q C 2.353 178.279 176.000 -0.123 0.000 0.980 162 Q CA 1.947 57.668 55.803 -0.136 0.000 0.840 162 Q CB -0.790 27.867 28.738 -0.134 0.000 0.898 162 Q HN 0.493 nan 8.270 nan 0.000 0.424 163 A N 0.034 122.768 122.820 -0.143 0.000 1.978 163 A HA -0.081 4.241 4.320 0.003 0.000 0.220 163 A C 2.181 179.708 177.584 -0.096 0.000 1.170 163 A CA 1.943 53.894 52.037 -0.144 0.000 0.636 163 A CB -0.976 17.899 19.000 -0.208 0.000 0.810 163 A HN 0.525 nan 8.150 nan 0.000 0.448 164 A N -0.798 121.947 122.820 -0.125 0.000 2.132 164 A HA 0.292 4.613 4.320 0.003 0.000 0.213 164 A C 1.967 179.572 177.584 0.036 0.000 1.154 164 A CA 0.581 52.608 52.037 -0.017 0.000 0.753 164 A CB -0.390 18.542 19.000 -0.113 0.000 0.826 164 A HN 0.442 nan 8.150 nan 0.000 0.469 165 L N -0.167 121.031 121.223 -0.041 0.000 2.042 165 L HA -0.136 4.206 4.340 0.003 0.000 0.210 165 L C -0.534 176.275 176.870 -0.101 0.000 1.076 165 L CA 1.473 56.286 54.840 -0.045 0.000 0.749 165 L CB -1.606 40.417 42.059 -0.060 0.000 0.893 165 L HN 0.245 nan 8.230 nan 0.000 0.432 166 P HA -0.162 nan 4.420 nan 0.000 0.225 166 P C 0.670 177.680 177.300 -0.483 0.000 1.148 166 P CA 1.331 64.185 63.100 -0.410 0.000 0.779 166 P CB -0.057 31.266 31.700 -0.628 0.000 0.780 167 Y N -1.909 118.368 120.300 -0.038 0.000 2.457 167 Y HA 0.195 4.747 4.550 0.003 0.000 0.263 167 Y C 2.037 177.951 175.900 0.025 0.000 1.164 167 Y CA -0.179 57.910 58.100 -0.018 0.000 1.274 167 Y CB -0.784 37.644 38.460 -0.053 0.000 1.097 167 Y HN -0.142 nan 8.280 nan 0.000 0.523 168 L N -0.265 121.023 121.223 0.109 0.000 2.079 168 L HA -0.266 4.076 4.340 0.003 0.000 0.210 168 L C 2.147 179.078 176.870 0.101 0.000 1.081 168 L CA 1.505 56.411 54.840 0.111 0.000 0.752 168 L CB -0.173 41.932 42.059 0.077 0.000 0.896 168 L HN 0.097 nan 8.230 nan 0.000 0.433 169 K N -0.528 119.914 120.400 0.069 0.000 2.148 169 K HA -0.113 4.209 4.320 0.003 0.000 0.204 169 K C 1.738 178.390 176.600 0.087 0.000 1.050 169 K CA 1.702 58.027 56.287 0.063 0.000 0.942 169 K CB -0.130 32.389 32.500 0.032 0.000 0.724 169 K HN 0.426 nan 8.250 nan 0.000 0.446 170 T N -3.830 110.795 114.554 0.118 0.000 3.040 170 T HA 0.303 4.655 4.350 0.003 0.000 0.266 170 T C -0.007 174.789 174.700 0.160 0.000 1.005 170 T CA -0.554 61.625 62.100 0.132 0.000 0.906 170 T CB 0.462 69.414 68.868 0.140 0.000 1.082 170 T HN -0.209 nan 8.240 nan 0.000 0.531 171 V N 1.412 121.435 119.914 0.182 0.000 2.623 171 V HA 0.485 4.606 4.120 0.003 0.000 0.304 171 V C -0.662 175.566 176.094 0.224 0.000 1.054 171 V CA -1.249 61.179 62.300 0.213 0.000 0.882 171 V CB 2.252 34.225 31.823 0.250 0.000 1.002 171 V HN 0.256 nan 8.190 nan 0.000 0.424 172 K N 2.942 123.469 120.400 0.212 0.000 2.130 172 K HA 0.845 5.167 4.320 0.003 0.000 0.268 172 K C -0.517 176.227 176.600 0.241 0.000 0.983 172 K CA -0.297 56.105 56.287 0.193 0.000 0.893 172 K CB 1.725 34.313 32.500 0.148 0.000 1.066 172 K HN 0.884 nan 8.250 nan 0.000 0.450 173 A N 3.899 126.844 122.820 0.209 0.000 2.414 173 A HA 0.538 4.860 4.320 0.003 0.000 0.306 173 A C -1.363 176.240 177.584 0.030 0.000 1.054 173 A CA -0.745 51.365 52.037 0.121 0.000 0.724 173 A CB 1.346 20.543 19.000 0.329 0.000 1.267 173 A HN 0.731 nan 8.150 nan 0.000 0.418 174 K N 1.251 121.602 120.400 -0.082 0.000 2.464 174 K HA 0.661 4.983 4.320 0.003 0.000 0.253 174 K C -2.164 174.351 176.600 -0.141 0.000 0.933 174 K CA -0.624 55.639 56.287 -0.040 0.000 0.801 174 K CB 2.008 34.578 32.500 0.116 0.000 1.271 174 K HN 0.600 nan 8.250 nan 0.000 0.430 175 L N 3.953 125.047 121.223 -0.214 0.000 2.362 175 L HA 0.520 4.862 4.340 0.003 0.000 0.275 175 L C -1.917 174.807 176.870 -0.244 0.000 0.998 175 L CA -0.288 54.470 54.840 -0.137 0.000 0.820 175 L CB 1.157 43.179 42.059 -0.062 0.000 1.270 175 L HN 0.579 nan 8.230 nan 0.000 0.415 176 Y N 3.231 123.599 120.300 0.114 0.000 2.364 176 Y HA 0.463 5.015 4.550 0.003 0.000 0.340 176 Y C -0.155 175.814 175.900 0.116 0.000 0.975 176 Y CA -0.647 57.554 58.100 0.169 0.000 1.089 176 Y CB 1.535 40.117 38.460 0.205 0.000 1.192 176 Y HN 0.460 nan 8.280 nan 0.000 0.454 177 H N 1.671 120.898 119.070 0.261 0.000 2.782 177 H HA 0.122 4.680 4.556 0.003 0.000 0.285 177 H C 0.222 175.573 175.328 0.039 0.000 1.093 177 H CA 0.053 56.151 56.048 0.084 0.000 1.410 177 H CB 1.826 31.629 29.762 0.067 0.000 1.439 177 H HN 0.703 nan 8.280 nan 0.000 0.469 178 S N 2.537 118.235 115.700 -0.002 0.000 2.549 178 S HA 0.005 4.476 4.470 0.003 0.000 0.225 178 S C 0.490 175.087 174.600 -0.004 0.000 1.039 178 S CA -0.283 57.943 58.200 0.043 0.000 0.942 178 S CB 0.376 63.599 63.200 0.038 0.000 0.881 178 S HN 0.578 nan 8.310 nan 0.000 0.503 179 T N 2.065 116.562 114.554 -0.095 0.000 2.867 179 T HA 0.364 4.716 4.350 0.003 0.000 0.290 179 T C 1.360 176.043 174.700 -0.029 0.000 1.025 179 T CA 1.251 63.304 62.100 -0.078 0.000 1.146 179 T CB 0.185 68.967 68.868 -0.143 0.000 1.024 179 T HN 0.808 nan 8.240 nan 0.000 0.519 180 G N 2.314 111.104 108.800 -0.017 0.000 2.284 180 G HA2 -0.263 3.699 3.960 0.003 0.000 0.247 180 G HA3 -0.263 3.699 3.960 0.003 0.000 0.247 180 G C 0.813 175.725 174.900 0.020 0.000 1.012 180 G CA 0.310 45.406 45.100 -0.005 0.000 0.618 180 G HN 0.660 nan 8.290 nan 0.000 0.521 181 L N 0.892 122.144 121.223 0.049 0.000 2.529 181 L HA 0.396 4.738 4.340 0.003 0.000 0.223 181 L C 0.988 177.925 176.870 0.111 0.000 1.113 181 L CA 0.916 55.806 54.840 0.084 0.000 0.861 181 L CB -0.143 42.001 42.059 0.142 0.000 1.012 181 L HN 0.634 nan 8.230 nan 0.000 0.461 182 D N -4.415 116.027 120.400 0.070 0.000 2.879 182 D HA 0.019 4.661 4.640 0.003 0.000 0.346 182 D C -0.516 175.801 176.300 0.028 0.000 1.390 182 D CA -0.642 53.389 54.000 0.051 0.000 0.838 182 D CB 0.020 40.848 40.800 0.048 0.000 1.416 182 D HN -0.332 nan 8.370 nan 0.000 0.493 183 D N -0.711 119.700 120.400 0.018 0.000 2.338 183 D HA 0.215 4.857 4.640 0.003 0.000 0.239 183 D C 0.313 176.629 176.300 0.027 0.000 1.095 183 D CA 0.499 54.511 54.000 0.020 0.000 0.888 183 D CB 0.087 40.895 40.800 0.014 0.000 0.899 183 D HN 0.405 nan 8.370 nan 0.000 0.525 184 V N -3.665 116.264 119.914 0.024 0.000 3.130 184 V HA 0.424 4.546 4.120 0.003 0.000 0.310 184 V C 0.352 176.453 176.094 0.013 0.000 1.158 184 V CA -0.818 61.504 62.300 0.036 0.000 1.029 184 V CB 2.646 34.488 31.823 0.032 0.000 1.057 184 V HN -0.329 nan 8.190 nan 0.000 0.436 185 D N 0.319 120.734 120.400 0.025 0.000 2.262 185 D HA 0.236 4.878 4.640 0.003 0.000 0.212 185 D C -0.192 175.794 176.300 -0.524 0.000 0.964 185 D CA 1.647 55.534 54.000 -0.188 0.000 0.875 185 D CB 0.379 41.178 40.800 -0.002 0.000 0.996 185 D HN 0.516 nan 8.370 nan 0.000 0.497 186 F N -0.049 119.934 119.950 0.055 0.000 2.599 186 F HA 0.466 4.994 4.527 0.002 0.000 0.311 186 F C -0.270 175.524 175.800 -0.011 0.000 1.076 186 F CA -1.039 56.968 58.000 0.012 0.000 0.937 186 F CB 1.837 40.810 39.000 -0.044 0.000 1.282 186 F HN -0.377 nan 8.300 nan 0.000 0.460 187 I N 1.661 122.346 120.570 0.192 0.000 2.362 187 I HA 0.425 4.597 4.170 0.003 0.000 0.289 187 I C -0.402 175.769 176.117 0.090 0.000 0.994 187 I CA -0.638 60.682 61.300 0.033 0.000 1.158 187 I CB 1.881 39.806 38.000 -0.126 0.000 1.315 187 I HN 0.629 nan 8.210 nan 0.000 0.451 188 T N 2.476 117.022 114.554 -0.013 0.000 2.829 188 T HA 0.548 4.900 4.350 0.003 0.000 0.282 188 T C -0.915 173.654 174.700 -0.219 0.000 0.990 188 T CA -0.714 61.338 62.100 -0.080 0.000 1.028 188 T CB 1.562 70.485 68.868 0.092 0.000 0.951 188 T HN 0.469 nan 8.240 nan 0.000 0.460 189 Y N 2.452 122.395 120.300 -0.595 0.000 2.442 189 Y HA 0.666 5.217 4.550 0.003 0.000 0.344 189 Y C -2.246 173.215 175.900 -0.732 0.000 0.976 189 Y CA -1.969 55.870 58.100 -0.434 0.000 1.040 189 Y CB 1.482 39.981 38.460 0.065 0.000 1.228 189 Y HN 0.732 nan 8.280 nan 0.000 0.451 190 F N 2.977 122.587 119.950 -0.567 0.000 2.588 190 F HA 0.558 5.087 4.527 0.003 0.000 0.310 190 F C -0.709 174.729 175.800 -0.603 0.000 1.082 190 F CA -0.941 56.786 58.000 -0.456 0.000 0.929 190 F CB 2.318 41.158 39.000 -0.266 0.000 1.254 190 F HN 0.399 nan 8.300 nan 0.000 0.455 191 E N 0.478 120.592 120.200 -0.144 0.000 2.238 191 E HA 0.656 5.008 4.350 0.003 0.000 0.267 191 E C -1.074 175.559 176.600 0.054 0.000 0.887 191 E CA -0.935 55.430 56.400 -0.058 0.000 0.769 191 E CB 2.711 32.421 29.700 0.016 0.000 1.187 191 E HN 0.560 nan 8.360 nan 0.000 0.416 192 T N 0.766 115.370 114.554 0.083 0.000 2.957 192 T HA 0.104 4.456 4.350 0.003 0.000 0.336 192 T C -0.325 174.497 174.700 0.203 0.000 1.462 192 T CA -0.562 61.614 62.100 0.128 0.000 1.073 192 T CB 1.301 70.234 68.868 0.109 0.000 1.319 192 T HN 0.373 nan 8.240 nan 0.000 0.485 193 E N 2.098 122.408 120.200 0.182 0.000 2.371 193 E HA 0.127 4.478 4.350 0.003 0.000 0.194 193 E C 0.486 177.234 176.600 0.247 0.000 1.012 193 E CA 0.393 56.926 56.400 0.222 0.000 0.860 193 E CB 0.329 30.111 29.700 0.137 0.000 0.811 193 E HN 0.383 nan 8.360 nan 0.000 0.502 194 R N 0.794 121.387 120.500 0.155 0.000 2.412 194 R HA 0.321 4.663 4.340 0.003 0.000 0.304 194 R C 1.135 177.447 176.300 0.019 0.000 1.066 194 R CA -0.142 56.007 56.100 0.082 0.000 0.923 194 R CB 0.879 31.229 30.300 0.083 0.000 1.156 194 R HN -0.034 nan 8.270 nan 0.000 0.513 195 L N 1.488 122.634 121.223 -0.128 0.000 2.131 195 L HA -0.168 4.174 4.340 0.003 0.000 0.210 195 L C 2.060 178.925 176.870 -0.008 0.000 1.092 195 L CA 1.407 56.155 54.840 -0.154 0.000 0.759 195 L CB -0.068 41.748 42.059 -0.405 0.000 0.903 195 L HN 0.709 nan 8.230 nan 0.000 0.435 196 E N 0.099 120.289 120.200 -0.017 0.000 2.110 196 E HA -0.234 4.118 4.350 0.003 0.000 0.193 196 E C 1.609 178.244 176.600 0.057 0.000 0.988 196 E CA 1.168 57.583 56.400 0.025 0.000 0.804 196 E CB 0.188 29.894 29.700 0.010 0.000 0.745 196 E HN 0.436 nan 8.360 nan 0.000 0.458 197 D N 0.009 120.443 120.400 0.057 0.000 2.097 197 D HA -0.183 4.459 4.640 0.003 0.000 0.195 197 D C 1.663 177.892 176.300 -0.119 0.000 0.989 197 D CA 0.833 54.860 54.000 0.045 0.000 0.827 197 D CB -0.406 40.476 40.800 0.137 0.000 0.966 197 D HN 0.198 nan 8.370 nan 0.000 0.456 198 F N 1.008 120.857 119.950 -0.169 0.000 2.202 198 F HA -0.212 4.317 4.527 0.004 0.000 0.301 198 F C 2.356 177.991 175.800 -0.276 0.000 1.082 198 F CA 1.628 59.471 58.000 -0.261 0.000 1.313 198 F CB -0.303 38.574 39.000 -0.204 0.000 1.024 198 F HN 0.040 nan 8.300 nan 0.000 0.495 199 H N 0.043 118.948 119.070 -0.274 0.000 2.326 199 H HA -0.107 4.451 4.556 0.003 0.000 0.301 199 H C 2.044 177.134 175.328 -0.396 0.000 1.081 199 H CA 2.268 58.132 56.048 -0.307 0.000 1.334 199 H CB -0.530 29.148 29.762 -0.140 0.000 1.385 199 H HN 0.126 nan 8.280 nan 0.000 0.504 200 N N 0.452 118.882 118.700 -0.449 0.000 2.166 200 N HA -0.136 4.606 4.740 0.003 0.000 0.186 200 N C 2.044 177.059 175.510 -0.825 0.000 1.019 200 N CA 1.114 53.855 53.050 -0.515 0.000 0.856 200 N CB -0.558 37.812 38.487 -0.195 0.000 0.993 200 N HN 0.369 nan 8.380 nan 0.000 0.426 201 L N 0.980 121.468 121.223 -1.225 0.000 2.013 201 L HA -0.117 4.225 4.340 0.003 0.000 0.212 201 L C 1.909 178.255 176.870 -0.873 0.000 1.073 201 L CA 1.544 55.576 54.840 -1.347 0.000 0.753 201 L CB -0.744 40.638 42.059 -1.128 0.000 0.890 201 L HN -0.057 nan 8.230 nan 0.000 0.432 202 V N -0.220 119.168 119.914 -0.876 0.000 2.548 202 V HA -0.190 3.932 4.120 0.003 0.000 0.249 202 V C 2.758 178.490 176.094 -0.602 0.000 1.055 202 V CA 1.642 63.527 62.300 -0.692 0.000 1.065 202 V CB -0.815 30.663 31.823 -0.573 0.000 0.681 202 V HN 0.499 nan 8.190 nan 0.000 0.462 203 R N 1.538 121.680 120.500 -0.596 0.000 2.073 203 R HA -0.090 4.252 4.340 0.003 0.000 0.234 203 R C 2.201 178.257 176.300 -0.406 0.000 1.134 203 R CA 1.994 57.810 56.100 -0.473 0.000 0.952 203 R CB -1.106 28.899 30.300 -0.490 0.000 0.850 203 R HN 0.402 nan 8.270 nan 0.000 0.433 204 A N 0.588 123.172 122.820 -0.394 0.000 1.892 204 A HA -0.149 4.173 4.320 0.003 0.000 0.218 204 A C 2.305 179.649 177.584 -0.399 0.000 1.188 204 A CA 1.801 53.663 52.037 -0.292 0.000 0.631 204 A CB -0.748 18.165 19.000 -0.145 0.000 0.822 204 A HN 0.385 nan 8.150 nan 0.000 0.447 205 L N -1.085 119.769 121.223 -0.614 0.000 2.291 205 L HA -0.173 4.169 4.340 0.003 0.000 0.214 205 L C 2.657 178.922 176.870 -1.008 0.000 1.120 205 L CA 0.973 55.265 54.840 -0.913 0.000 0.799 205 L CB -0.426 40.791 42.059 -1.404 0.000 0.925 205 L HN 0.493 nan 8.230 nan 0.000 0.446 206 Q N -0.506 118.850 119.800 -0.739 0.000 2.364 206 Q HA -0.203 4.139 4.340 0.003 0.000 0.207 206 Q C 2.077 177.940 176.000 -0.229 0.000 0.970 206 Q CA 0.900 56.463 55.803 -0.399 0.000 0.888 206 Q CB 0.055 28.630 28.738 -0.272 0.000 0.951 206 Q HN 0.570 nan 8.270 nan 0.000 0.469 207 Q N 0.098 119.752 119.800 -0.242 0.000 2.172 207 Q HA -0.033 4.309 4.340 0.003 0.000 0.200 207 Q C 0.870 176.806 176.000 -0.107 0.000 0.964 207 Q CA 0.633 56.345 55.803 -0.151 0.000 0.855 207 Q CB 0.163 28.816 28.738 -0.142 0.000 0.918 207 Q HN 0.282 nan 8.270 nan 0.000 0.444 208 V N -0.358 119.483 119.914 -0.122 0.000 2.811 208 V HA 0.008 4.130 4.120 0.003 0.000 0.302 208 V C 0.941 177.060 176.094 0.041 0.000 1.063 208 V CA -0.307 61.972 62.300 -0.035 0.000 1.088 208 V CB 1.041 32.852 31.823 -0.020 0.000 0.982 208 V HN 0.152 nan 8.190 nan 0.000 0.485 209 K N 1.743 122.180 120.400 0.061 0.000 2.032 209 K HA -0.172 4.150 4.320 0.003 0.000 0.209 209 K C 2.038 178.736 176.600 0.165 0.000 1.048 209 K CA 1.700 58.039 56.287 0.087 0.000 0.927 209 K CB -0.269 32.291 32.500 0.099 0.000 0.712 209 K HN 0.913 nan 8.250 nan 0.000 0.441 210 E N 1.048 121.383 120.200 0.224 0.000 2.187 210 E HA -0.227 4.124 4.350 0.003 0.000 0.199 210 E C 1.608 178.276 176.600 0.114 0.000 1.004 210 E CA 1.246 57.790 56.400 0.240 0.000 0.813 210 E CB -0.131 29.651 29.700 0.137 0.000 0.736 210 E HN 0.263 nan 8.360 nan 0.000 0.468 211 F N 1.442 121.355 119.950 -0.062 0.000 2.604 211 F HA -0.023 4.505 4.527 0.002 0.000 0.298 211 F C 2.451 178.144 175.800 -0.179 0.000 1.131 211 F CA 1.235 59.149 58.000 -0.143 0.000 1.457 211 F CB -0.006 38.896 39.000 -0.163 0.000 1.095 211 F HN 0.091 nan 8.300 nan 0.000 0.574 212 R N -1.192 119.283 120.500 -0.042 0.000 2.310 212 R HA -0.006 4.336 4.340 0.003 0.000 0.202 212 R C 0.841 177.014 176.300 -0.212 0.000 0.933 212 R CA 0.696 56.709 56.100 -0.145 0.000 1.054 212 R CB -0.759 29.455 30.300 -0.144 0.000 0.985 212 R HN 0.280 nan 8.270 nan 0.000 0.489 213 H N 0.718 119.702 119.070 -0.144 0.000 2.533 213 H HA 0.170 4.729 4.556 0.005 0.000 0.271 213 H C -0.367 174.817 175.328 -0.240 0.000 1.000 213 H CA -0.002 55.957 56.048 -0.148 0.000 1.149 213 H CB 0.287 29.982 29.762 -0.112 0.000 1.375 213 H HN 0.176 nan 8.280 nan 0.000 0.582 214 N N 1.363 119.954 118.700 -0.182 0.000 2.868 214 N HA 0.005 4.747 4.740 0.003 0.000 0.252 214 N C 1.569 177.039 175.510 -0.067 0.000 1.130 214 N CA -0.032 52.915 53.050 -0.171 0.000 1.026 214 N CB 0.632 38.948 38.487 -0.284 0.000 1.335 214 N HN 0.354 nan 8.380 nan 0.000 0.516 215 R N 1.608 122.097 120.500 -0.020 0.000 2.139 215 R HA -0.090 4.252 4.340 0.003 0.000 0.243 215 R C 0.413 176.727 176.300 0.024 0.000 1.145 215 R CA 1.309 57.414 56.100 0.008 0.000 0.976 215 R CB 0.309 30.632 30.300 0.038 0.000 0.866 215 R HN 0.387 nan 8.270 nan 0.000 0.449 216 R N -0.704 119.829 120.500 0.055 0.000 2.628 216 R HA 0.287 4.629 4.340 0.003 0.000 0.288 216 R C -2.045 174.365 176.300 0.183 0.000 0.980 216 R CA -0.665 55.487 56.100 0.087 0.000 0.891 216 R CB 1.151 31.482 30.300 0.052 0.000 1.188 216 R HN 0.078 nan 8.270 nan 0.000 0.450 217 F N 4.755 124.735 119.950 0.050 0.000 2.831 217 F HA 0.490 5.020 4.527 0.005 0.000 0.346 217 F C 0.171 176.055 175.800 0.141 0.000 1.224 217 F CA 0.863 58.889 58.000 0.042 0.000 1.048 217 F CB 1.561 40.545 39.000 -0.027 0.000 1.339 217 F HN 0.933 nan 8.300 nan 0.000 0.514 218 G N 4.232 112.899 108.800 -0.221 0.000 2.498 218 G HA2 -0.185 3.777 3.960 0.003 0.000 0.245 218 G HA3 -0.185 3.777 3.960 0.003 0.000 0.245 218 G C -0.319 174.611 174.900 0.050 0.000 1.204 218 G CA -0.016 44.993 45.100 -0.152 0.000 0.933 218 G HN 1.381 nan 8.290 nan 0.000 0.574 219 H N -0.129 118.923 119.070 -0.030 0.000 2.680 219 H HA -0.119 4.439 4.556 0.004 0.000 0.328 219 H C -1.974 173.334 175.328 -0.033 0.000 1.139 219 H CA 1.238 57.277 56.048 -0.014 0.000 1.124 219 H CB -1.891 27.872 29.762 0.003 0.000 1.584 219 H HN 0.712 nan 8.280 nan 0.000 0.410 220 P HA 0.279 nan 4.420 nan 0.000 0.285 220 P C -0.102 177.137 177.300 -0.102 0.000 1.280 220 P CA -0.525 62.537 63.100 -0.063 0.000 0.862 220 P CB 1.402 33.079 31.700 -0.038 0.000 1.153 221 T N 1.652 116.135 114.554 -0.118 0.000 2.733 221 T HA 0.398 4.750 4.350 0.003 0.000 0.294 221 T C 0.162 174.825 174.700 -0.062 0.000 0.956 221 T CA -0.286 61.756 62.100 -0.097 0.000 0.987 221 T CB -0.199 68.624 68.868 -0.075 0.000 0.920 221 T HN 0.172 nan 8.240 nan 0.000 0.470 222 L N 4.515 125.700 121.223 -0.063 0.000 2.264 222 L HA 0.554 4.896 4.340 0.003 0.000 0.289 222 L C -0.420 176.426 176.870 -0.040 0.000 1.044 222 L CA -0.912 53.901 54.840 -0.045 0.000 0.807 222 L CB 0.974 43.001 42.059 -0.054 0.000 1.192 222 L HN 0.370 nan 8.230 nan 0.000 0.425 223 L N 3.273 124.488 121.223 -0.013 0.000 2.346 223 L HA 0.970 5.312 4.340 0.003 0.000 0.276 223 L C -0.082 176.823 176.870 0.058 0.000 1.006 223 L CA 0.225 55.067 54.840 0.003 0.000 0.817 223 L CB 1.735 43.795 42.059 0.002 0.000 1.272 223 L HN 0.572 nan 8.230 nan 0.000 0.421 224 G N 1.360 110.222 108.800 0.103 0.000 2.663 224 G HA2 0.581 4.543 3.960 0.003 0.000 0.299 224 G HA3 0.581 4.543 3.960 0.003 0.000 0.299 224 G C -1.477 173.539 174.900 0.194 0.000 1.372 224 G CA -0.067 45.126 45.100 0.156 0.000 0.781 224 G HN 0.696 nan 8.290 nan 0.000 0.491 225 T N -1.712 112.934 114.554 0.153 0.000 2.807 225 T HA 0.630 4.982 4.350 0.003 0.000 0.279 225 T C 0.021 174.800 174.700 0.130 0.000 0.993 225 T CA -0.527 61.602 62.100 0.049 0.000 0.970 225 T CB 1.681 70.493 68.868 -0.093 0.000 0.950 225 T HN 0.642 nan 8.240 nan 0.000 0.441 226 M N 3.492 123.171 119.600 0.132 0.000 2.185 226 M HA 0.499 4.981 4.480 0.003 0.000 0.357 226 M C -0.332 175.940 176.300 -0.046 0.000 1.260 226 M CA 0.112 55.447 55.300 0.058 0.000 1.124 226 M CB 0.562 33.248 32.600 0.145 0.000 1.600 226 M HN 0.924 nan 8.290 nan 0.000 0.467 227 S N 5.444 121.080 115.700 -0.108 0.000 2.565 227 S HA 0.699 5.171 4.470 0.003 0.000 0.269 227 S C -2.909 171.654 174.600 -0.063 0.000 1.153 227 S CA -1.106 57.059 58.200 -0.058 0.000 0.835 227 S CB 1.824 65.013 63.200 -0.019 0.000 1.122 227 S HN 0.516 nan 8.310 nan 0.000 0.462 228 P HA 0.127 nan 4.420 nan 0.000 0.266 228 P C 0.822 178.140 177.300 0.029 0.000 1.195 228 P CA -0.385 62.712 63.100 -0.006 0.000 0.768 228 P CB 0.365 32.069 31.700 0.007 0.000 0.838 229 L N 3.554 124.808 121.223 0.051 0.000 2.042 229 L HA -0.216 4.125 4.340 0.003 0.000 0.210 229 L C 1.193 178.134 176.870 0.118 0.000 1.076 229 L CA 2.137 57.043 54.840 0.111 0.000 0.749 229 L CB -1.376 40.767 42.059 0.140 0.000 0.893 229 L HN 0.302 nan 8.230 nan 0.000 0.432 230 D N -0.489 119.966 120.400 0.092 0.000 2.116 230 D HA -0.244 4.397 4.640 0.003 0.000 0.193 230 D C 1.908 178.268 176.300 0.099 0.000 0.998 230 D CA 1.845 55.901 54.000 0.093 0.000 0.836 230 D CB -0.419 40.422 40.800 0.068 0.000 0.951 230 D HN 0.542 nan 8.370 nan 0.000 0.449 231 E N 0.217 120.464 120.200 0.077 0.000 2.077 231 E HA -0.108 4.244 4.350 0.003 0.000 0.193 231 E C 2.409 179.063 176.600 0.090 0.000 0.989 231 E CA 0.642 57.083 56.400 0.067 0.000 0.800 231 E CB -0.170 29.554 29.700 0.040 0.000 0.746 231 E HN 0.361 nan 8.360 nan 0.000 0.452 232 I N 1.251 121.894 120.570 0.121 0.000 2.163 232 I HA -0.279 3.893 4.170 0.003 0.000 0.240 232 I C 2.503 178.821 176.117 0.335 0.000 1.081 232 I CA 1.080 62.493 61.300 0.188 0.000 1.353 232 I CB -0.316 37.819 38.000 0.225 0.000 1.054 232 I HN 0.074 nan 8.210 nan 0.000 0.407 233 L N 0.244 121.663 121.223 0.327 0.000 2.046 233 L HA -0.214 4.128 4.340 0.003 0.000 0.208 233 L C 2.514 179.597 176.870 0.355 0.000 1.077 233 L CA 1.512 56.584 54.840 0.387 0.000 0.747 233 L CB -0.738 41.455 42.059 0.224 0.000 0.896 233 L HN 0.279 nan 8.230 nan 0.000 0.432 234 E N 0.636 120.967 120.200 0.219 0.000 2.160 234 E HA -0.283 4.069 4.350 0.003 0.000 0.195 234 E C 2.083 178.776 176.600 0.156 0.000 0.991 234 E CA 1.621 58.121 56.400 0.166 0.000 0.810 234 E CB 0.009 29.775 29.700 0.109 0.000 0.742 234 E HN 0.441 nan 8.360 nan 0.000 0.466 235 K N 0.359 120.823 120.400 0.106 0.000 2.152 235 K HA -0.159 4.163 4.320 0.003 0.000 0.206 235 K C 1.468 178.104 176.600 0.059 0.000 1.048 235 K CA 1.549 57.837 56.287 0.002 0.000 0.933 235 K CB -0.419 31.988 32.500 -0.154 0.000 0.721 235 K HN 0.039 nan 8.250 nan 0.000 0.447 236 F N 0.637 120.742 119.950 0.259 0.000 2.661 236 F HA 0.218 4.747 4.527 0.003 0.000 0.298 236 F C 1.873 177.809 175.800 0.226 0.000 1.137 236 F CA 0.537 58.737 58.000 0.333 0.000 1.454 236 F CB 0.064 39.173 39.000 0.181 0.000 1.103 236 F HN 0.163 nan 8.300 nan 0.000 0.577 237 A N -0.591 122.431 122.820 0.338 0.000 2.462 237 A HA 0.185 4.507 4.320 0.003 0.000 0.261 237 A C 0.940 178.596 177.584 0.121 0.000 1.323 237 A CA -0.268 51.862 52.037 0.157 0.000 0.913 237 A CB -0.349 18.740 19.000 0.149 0.000 1.028 237 A HN 0.067 nan 8.150 nan 0.000 0.511 238 Q N 0.000 119.939 119.800 0.232 0.000 2.315 238 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 238 Q CA 0.000 55.919 55.803 0.193 0.000 1.022 238 Q CB 0.000 28.852 28.738 0.191 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481