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 1xrh_1_G DATA FIRST_RESID 2 DATA SEQUENCE SSKISRETLH QLIENKLCQA GLKREHAATV AEVLVYADAR GIHSHGAVRV DATA SEQUENCE EYYAERISKG GTNREPEFRL EETGPCSAIL HADNAAGQVA AKXGXEHAIK DATA SEQUENCE TAQQNGVAVV GISRXGHSGA ISYFVQQAAR AGFIGISXCQ SDPXVVPFGG DATA SEQUENCE AEIYYGTNPL AFAAPGEGDE ILTFDXATTV QAWGKVLDAR SRNXSIPDTW DATA SEQUENCE AVDKNGVPTT DPFAVHALLP AAGPKGYGLX XXIDVLSGVL LGLPFGRQVS DATA SEQUENCE SXYDDLHAGR NLGQLHIVIN PNFFSSSELF RQHLSQTXRE LNAITPAPGF DATA SEQUENCE NQVYYPGQDQ DIKQRKAAVE GIEIVDDIYQ YLISDALYNT S 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.564 174.600 -0.060 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 3 S N 3.776 119.429 115.700 -0.077 0.000 2.794 3 S HA 0.713 5.183 4.470 -0.000 0.000 0.299 3 S C -1.716 172.834 174.600 -0.083 0.000 1.179 3 S CA -1.174 56.962 58.200 -0.107 0.000 0.838 3 S CB 1.503 64.582 63.200 -0.202 0.000 1.206 3 S HN 0.614 nan 8.310 nan 0.000 0.523 4 K N 1.351 121.698 120.400 -0.088 0.000 2.502 4 K HA 0.568 4.888 4.320 -0.000 0.000 0.254 4 K C -1.415 175.160 176.600 -0.042 0.000 0.947 4 K CA -0.184 56.076 56.287 -0.045 0.000 0.834 4 K CB 2.079 34.562 32.500 -0.027 0.000 1.112 4 K HN 0.687 nan 8.250 nan 0.000 0.427 5 I N 1.069 121.638 120.570 -0.002 0.000 2.646 5 I HA 0.298 4.467 4.170 -0.000 0.000 0.299 5 I C 0.180 176.329 176.117 0.054 0.000 1.036 5 I CA -0.465 60.855 61.300 0.034 0.000 1.074 5 I CB 1.989 40.041 38.000 0.086 0.000 1.258 5 I HN 0.658 nan 8.210 nan 0.000 0.430 6 S N 5.856 121.592 115.700 0.060 0.000 2.603 6 S HA 0.340 4.809 4.470 -0.000 0.000 0.268 6 S C 1.066 175.713 174.600 0.079 0.000 1.317 6 S CA -0.401 57.834 58.200 0.058 0.000 1.012 6 S CB 1.434 64.665 63.200 0.051 0.000 0.926 6 S HN 0.820 nan 8.310 nan 0.000 0.539 7 R N 0.846 121.390 120.500 0.074 0.000 2.117 7 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 7 R C 1.916 178.288 176.300 0.120 0.000 1.143 7 R CA 2.056 58.213 56.100 0.096 0.000 0.968 7 R CB -0.462 29.885 30.300 0.078 0.000 0.863 7 R HN 0.709 nan 8.270 nan 0.000 0.444 8 E N -0.460 119.794 120.200 0.090 0.000 2.072 8 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 8 E C 2.034 178.716 176.600 0.136 0.000 0.985 8 E CA 1.616 58.073 56.400 0.095 0.000 0.801 8 E CB -0.310 29.421 29.700 0.051 0.000 0.750 8 E HN 0.238 nan 8.360 nan 0.000 0.452 9 T N 1.165 115.788 114.554 0.114 0.000 2.708 9 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 9 T C 1.766 176.547 174.700 0.135 0.000 1.037 9 T CA 1.033 63.204 62.100 0.118 0.000 1.146 9 T CB -0.356 68.581 68.868 0.115 0.000 0.865 9 T HN 0.027 nan 8.240 nan 0.000 0.435 10 L N 0.700 122.011 121.223 0.147 0.000 2.083 10 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 10 L C 2.293 179.247 176.870 0.140 0.000 1.083 10 L CA 1.959 56.886 54.840 0.145 0.000 0.752 10 L CB -0.777 41.370 42.059 0.148 0.000 0.899 10 L HN 0.403 nan 8.230 nan 0.000 0.433 11 H N -1.523 117.595 119.070 0.080 0.000 2.321 11 H HA -0.209 4.347 4.556 -0.000 0.000 0.300 11 H C 2.282 177.648 175.328 0.063 0.000 1.087 11 H CA 2.072 58.166 56.048 0.076 0.000 1.319 11 H CB 0.117 29.922 29.762 0.071 0.000 1.379 11 H HN 0.402 nan 8.280 nan 0.000 0.501 12 Q N 0.376 120.285 119.800 0.183 0.000 2.084 12 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 12 Q C 2.360 178.366 176.000 0.010 0.000 0.978 12 Q CA 1.774 57.639 55.803 0.104 0.000 0.844 12 Q CB -0.307 28.505 28.738 0.122 0.000 0.898 12 Q HN 0.612 nan 8.270 nan 0.000 0.426 13 L N -0.412 120.819 121.223 0.013 0.000 2.012 13 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 13 L C 2.309 179.155 176.870 -0.041 0.000 1.073 13 L CA 1.250 56.071 54.840 -0.031 0.000 0.748 13 L CB -0.533 41.502 42.059 -0.040 0.000 0.891 13 L HN 0.281 nan 8.230 nan 0.000 0.431 14 I N -0.536 120.018 120.570 -0.027 0.000 2.163 14 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 14 I C 2.677 178.766 176.117 -0.047 0.000 1.081 14 I CA 1.403 62.696 61.300 -0.012 0.000 1.353 14 I CB -0.409 37.590 38.000 -0.001 0.000 1.054 14 I HN 0.343 nan 8.210 nan 0.000 0.407 15 E N 1.333 121.450 120.200 -0.138 0.000 2.085 15 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 15 E C 1.885 178.461 176.600 -0.040 0.000 0.994 15 E CA 1.590 57.918 56.400 -0.121 0.000 0.801 15 E CB 0.034 29.621 29.700 -0.189 0.000 0.743 15 E HN 0.436 nan 8.360 nan 0.000 0.453 16 N N 0.703 119.383 118.700 -0.034 0.000 2.188 16 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 16 N C 1.667 177.162 175.510 -0.026 0.000 1.018 16 N CA 1.127 54.162 53.050 -0.025 0.000 0.858 16 N CB -0.308 38.158 38.487 -0.035 0.000 0.989 16 N HN 0.056 nan 8.380 nan 0.000 0.426 17 K N 0.798 121.179 120.400 -0.031 0.000 2.026 17 K HA 0.029 4.349 4.320 -0.000 0.000 0.208 17 K C 1.647 178.269 176.600 0.036 0.000 1.048 17 K CA 0.719 56.995 56.287 -0.018 0.000 0.929 17 K CB -0.429 32.060 32.500 -0.018 0.000 0.713 17 K HN -0.047 nan 8.250 nan 0.000 0.439 18 L N 0.651 121.906 121.223 0.052 0.000 2.083 18 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 18 L C 2.576 179.469 176.870 0.039 0.000 1.083 18 L CA 1.302 56.181 54.840 0.065 0.000 0.752 18 L CB -1.487 40.613 42.059 0.067 0.000 0.899 18 L HN 0.364 nan 8.230 nan 0.000 0.433 19 C N -0.621 118.692 119.300 0.022 0.000 2.413 19 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 19 C C 3.005 178.002 174.990 0.011 0.000 1.236 19 C CA 1.123 60.148 59.018 0.013 0.000 1.735 19 C CB -0.576 27.167 27.740 0.005 0.000 2.031 19 C HN 0.586 nan 8.230 nan 0.000 0.474 20 Q N -0.164 119.641 119.800 0.009 0.000 2.181 20 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 20 Q C 2.065 178.080 176.000 0.026 0.000 0.980 20 Q CA 1.673 57.481 55.803 0.007 0.000 0.862 20 Q CB -0.210 28.524 28.738 -0.007 0.000 0.905 20 Q HN 0.737 nan 8.270 nan 0.000 0.429 21 A N -0.820 122.027 122.820 0.046 0.000 2.209 21 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 21 A C 1.455 179.063 177.584 0.041 0.000 1.158 21 A CA 1.163 53.240 52.037 0.066 0.000 0.742 21 A CB -0.145 18.909 19.000 0.089 0.000 0.790 21 A HN 0.600 nan 8.150 nan 0.000 0.472 22 G N -2.028 106.787 108.800 0.025 0.000 2.260 22 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.179 22 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.179 22 G C 0.096 174.998 174.900 0.003 0.000 1.002 22 G CA -0.088 45.019 45.100 0.011 0.000 0.677 22 G HN 0.290 nan 8.290 nan 0.000 0.486 23 L N 1.323 122.553 121.223 0.012 0.000 2.436 23 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 23 L C 1.065 177.921 176.870 -0.022 0.000 1.168 23 L CA -0.412 54.436 54.840 0.014 0.000 0.815 23 L CB 0.639 42.731 42.059 0.054 0.000 1.109 23 L HN 0.071 nan 8.230 nan 0.000 0.462 24 K N 1.451 121.793 120.400 -0.097 0.000 2.469 24 K HA -0.048 4.272 4.320 -0.000 0.000 0.274 24 K C 0.906 177.471 176.600 -0.059 0.000 0.983 24 K CA 0.026 56.222 56.287 -0.150 0.000 0.974 24 K CB 0.706 32.973 32.500 -0.387 0.000 0.913 24 K HN 0.443 nan 8.250 nan 0.000 0.493 25 R N 1.762 122.245 120.500 -0.028 0.000 2.081 25 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 25 R C 1.831 178.162 176.300 0.052 0.000 1.131 25 R CA 1.802 57.911 56.100 0.016 0.000 0.960 25 R CB -0.025 30.285 30.300 0.017 0.000 0.856 25 R HN 0.625 nan 8.270 nan 0.000 0.436 26 E N -0.107 120.122 120.200 0.047 0.000 2.160 26 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 26 E C 1.452 178.173 176.600 0.203 0.000 0.991 26 E CA 1.822 58.288 56.400 0.110 0.000 0.810 26 E CB -0.171 29.593 29.700 0.107 0.000 0.742 26 E HN 0.617 nan 8.360 nan 0.000 0.466 27 H N -1.205 117.896 119.070 0.053 0.000 2.363 27 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 27 H C 1.871 177.216 175.328 0.029 0.000 1.074 27 H CA 0.621 56.700 56.048 0.051 0.000 1.354 27 H CB 0.093 29.887 29.762 0.054 0.000 1.397 27 H HN 0.306 nan 8.280 nan 0.000 0.516 28 A N 1.280 124.189 122.820 0.149 0.000 1.972 28 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 28 A C 2.533 180.137 177.584 0.034 0.000 1.169 28 A CA 1.330 53.408 52.037 0.069 0.000 0.635 28 A CB -0.729 18.295 19.000 0.040 0.000 0.810 28 A HN 0.474 nan 8.150 nan 0.000 0.446 29 A N -1.133 121.732 122.820 0.075 0.000 1.933 29 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 29 A C 2.279 179.957 177.584 0.156 0.000 1.175 29 A CA 2.209 54.317 52.037 0.118 0.000 0.628 29 A CB -0.981 18.139 19.000 0.201 0.000 0.814 29 A HN 0.428 nan 8.150 nan 0.000 0.444 30 T N -0.625 113.993 114.554 0.107 0.000 2.809 30 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 30 T C 1.894 176.593 174.700 -0.001 0.000 1.039 30 T CA 1.334 63.468 62.100 0.058 0.000 1.141 30 T CB -0.339 68.552 68.868 0.038 0.000 0.869 30 T HN 0.134 nan 8.240 nan 0.000 0.437 31 V N 1.996 121.916 119.914 0.010 0.000 2.332 31 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 31 V C 2.902 179.017 176.094 0.035 0.000 1.055 31 V CA 1.782 64.088 62.300 0.010 0.000 1.038 31 V CB -1.192 30.640 31.823 0.015 0.000 0.651 31 V HN 0.526 nan 8.190 nan 0.000 0.450 32 A N -0.873 121.943 122.820 -0.006 0.000 1.933 32 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 32 A C 2.299 179.926 177.584 0.072 0.000 1.175 32 A CA 1.888 53.888 52.037 -0.062 0.000 0.628 32 A CB -0.481 18.250 19.000 -0.449 0.000 0.814 32 A HN 0.593 nan 8.150 nan 0.000 0.444 33 E N -0.224 120.067 120.200 0.153 0.000 2.077 33 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 33 E C 1.893 178.540 176.600 0.077 0.000 0.989 33 E CA 1.487 58.019 56.400 0.220 0.000 0.800 33 E CB -0.065 29.740 29.700 0.176 0.000 0.746 33 E HN 0.393 nan 8.360 nan 0.000 0.452 34 V N 1.346 121.173 119.914 -0.145 0.000 2.548 34 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 34 V C 2.325 178.481 176.094 0.103 0.000 1.055 34 V CA 1.076 63.218 62.300 -0.263 0.000 1.065 34 V CB -0.349 31.183 31.823 -0.485 0.000 0.681 34 V HN 0.299 nan 8.190 nan 0.000 0.462 35 L N -0.570 120.737 121.223 0.139 0.000 2.109 35 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 35 L C 2.459 179.442 176.870 0.189 0.000 1.086 35 L CA 0.912 55.867 54.840 0.192 0.000 0.760 35 L CB -0.656 41.516 42.059 0.188 0.000 0.910 35 L HN 0.199 nan 8.230 nan 0.000 0.437 36 V N -0.650 119.379 119.914 0.192 0.000 2.427 36 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 36 V C 2.275 178.481 176.094 0.187 0.000 1.051 36 V CA 1.675 64.088 62.300 0.188 0.000 1.048 36 V CB -0.648 31.307 31.823 0.220 0.000 0.666 36 V HN 0.430 nan 8.190 nan 0.000 0.456 37 Y N 1.658 122.022 120.300 0.108 0.000 2.145 37 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 37 Y C 2.354 178.290 175.900 0.061 0.000 1.145 37 Y CA 1.829 59.991 58.100 0.104 0.000 1.148 37 Y CB -0.491 38.087 38.460 0.197 0.000 0.981 37 Y HN 0.139 nan 8.280 nan 0.000 0.507 38 A N 0.382 123.291 122.820 0.148 0.000 1.877 38 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 38 A C 2.021 179.547 177.584 -0.097 0.000 1.186 38 A CA 1.940 53.977 52.037 0.001 0.000 0.620 38 A CB -0.982 18.131 19.000 0.189 0.000 0.822 38 A HN 0.583 nan 8.150 nan 0.000 0.443 39 D N 0.056 120.467 120.400 0.018 0.000 2.123 39 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 39 D C 2.224 178.490 176.300 -0.056 0.000 0.992 39 D CA 1.522 55.545 54.000 0.038 0.000 0.833 39 D CB -0.346 40.575 40.800 0.202 0.000 0.954 39 D HN 0.419 nan 8.370 nan 0.000 0.455 40 A N 0.915 123.701 122.820 -0.057 0.000 1.978 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 40 A C 2.021 179.500 177.584 -0.174 0.000 1.170 40 A CA 1.164 53.152 52.037 -0.082 0.000 0.636 40 A CB -0.349 18.607 19.000 -0.073 0.000 0.810 40 A HN 0.179 nan 8.150 nan 0.000 0.448 41 R N -1.681 118.645 120.500 -0.291 0.000 2.317 41 R HA 0.254 4.594 4.340 -0.000 0.000 0.208 41 R C 1.211 177.339 176.300 -0.287 0.000 0.914 41 R CA 0.501 56.420 56.100 -0.301 0.000 1.060 41 R CB 0.042 30.097 30.300 -0.408 0.000 1.015 41 R HN 0.663 nan 8.270 nan 0.000 0.498 42 G N 1.532 110.092 108.800 -0.401 0.000 2.157 42 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 42 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 42 G C 0.350 174.892 174.900 -0.596 0.000 0.979 42 G CA -0.237 44.493 45.100 -0.615 0.000 0.650 42 G HN 0.315 nan 8.290 nan 0.000 0.529 43 I N 2.412 122.746 120.570 -0.394 0.000 2.293 43 I HA 0.152 4.322 4.170 -0.000 0.000 0.280 43 I C 1.766 177.822 176.117 -0.101 0.000 1.075 43 I CA -0.706 60.481 61.300 -0.188 0.000 1.702 43 I CB -0.381 37.547 38.000 -0.119 0.000 1.477 43 I HN 0.090 nan 8.210 nan 0.000 0.733 44 H N 1.463 120.561 119.070 0.047 0.000 2.460 44 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 44 H C 2.336 177.708 175.328 0.073 0.000 1.103 44 H CA 1.740 57.820 56.048 0.054 0.000 1.292 44 H CB -0.151 29.628 29.762 0.029 0.000 1.376 44 H HN 0.560 nan 8.280 nan 0.000 0.531 45 S N 0.313 116.127 115.700 0.190 0.000 2.442 45 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 45 S C 1.206 175.856 174.600 0.085 0.000 1.007 45 S CA 1.167 59.451 58.200 0.139 0.000 0.965 45 S CB -0.289 63.009 63.200 0.163 0.000 0.773 45 S HN 0.493 nan 8.310 nan 0.000 0.504 46 H N 0.877 119.999 119.070 0.087 0.000 2.505 46 H HA 0.541 5.097 4.556 -0.000 0.000 0.286 46 H C 1.227 176.634 175.328 0.131 0.000 1.072 46 H CA -0.074 56.060 56.048 0.143 0.000 1.141 46 H CB 0.077 29.940 29.762 0.169 0.000 1.550 46 H HN 0.466 nan 8.280 nan 0.000 0.547 47 G N -0.568 108.335 108.800 0.172 0.000 2.849 47 G HA2 0.389 4.348 3.960 -0.000 0.000 0.174 47 G HA3 0.389 4.348 3.960 -0.000 0.000 0.174 47 G C 1.335 176.296 174.900 0.102 0.000 1.370 47 G CA -0.058 45.136 45.100 0.158 0.000 1.040 47 G HN 0.293 nan 8.290 nan 0.000 0.582 48 A N -1.079 121.812 122.820 0.120 0.000 1.997 48 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 48 A C 2.445 180.059 177.584 0.050 0.000 1.172 48 A CA 2.126 54.222 52.037 0.098 0.000 0.645 48 A CB -0.881 18.191 19.000 0.120 0.000 0.813 48 A HN 0.972 nan 8.150 nan 0.000 0.454 49 V N -0.102 119.830 119.914 0.030 0.000 2.828 49 V HA -0.193 3.927 4.120 -0.000 0.000 0.260 49 V C 2.062 178.098 176.094 -0.097 0.000 1.101 49 V CA 1.993 64.281 62.300 -0.020 0.000 1.123 49 V CB -0.740 31.078 31.823 -0.010 0.000 0.704 49 V HN 0.555 nan 8.190 nan 0.000 0.493 50 R N -1.094 119.305 120.500 -0.168 0.000 2.334 50 R HA 0.179 4.519 4.340 -0.000 0.000 0.216 50 R C 1.869 177.931 176.300 -0.397 0.000 0.905 50 R CA 0.593 56.481 56.100 -0.352 0.000 1.064 50 R CB -0.064 29.853 30.300 -0.638 0.000 1.046 50 R HN 0.498 nan 8.270 nan 0.000 0.508 51 V N 1.316 121.139 119.914 -0.153 0.000 2.332 51 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 51 V C 2.435 178.578 176.094 0.081 0.000 1.055 51 V CA 2.183 64.508 62.300 0.042 0.000 1.038 51 V CB -0.424 31.517 31.823 0.196 0.000 0.651 51 V HN 0.357 nan 8.190 nan 0.000 0.450 52 E N -0.279 119.862 120.200 -0.099 0.000 2.038 52 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 52 E C 2.215 178.787 176.600 -0.047 0.000 1.000 52 E CA 1.981 58.234 56.400 -0.244 0.000 0.803 52 E CB -0.424 28.887 29.700 -0.648 0.000 0.750 52 E HN 0.681 nan 8.360 nan 0.000 0.448 53 Y N 0.103 120.330 120.300 -0.122 0.000 2.097 53 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 53 Y C 1.903 177.838 175.900 0.057 0.000 1.152 53 Y CA 2.078 60.146 58.100 -0.053 0.000 1.136 53 Y CB -0.659 37.753 38.460 -0.080 0.000 0.975 53 Y HN 0.169 nan 8.280 nan 0.000 0.498 54 Y N 0.227 120.383 120.300 -0.241 0.000 2.128 54 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 54 Y C 2.835 178.606 175.900 -0.214 0.000 1.154 54 Y CA 0.829 58.772 58.100 -0.261 0.000 1.149 54 Y CB -1.617 36.836 38.460 -0.011 0.000 0.976 54 Y HN 0.300 nan 8.280 nan 0.000 0.505 55 A N -0.087 122.791 122.820 0.098 0.000 1.908 55 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 55 A C 2.315 179.899 177.584 0.000 0.000 1.181 55 A CA 1.996 54.099 52.037 0.110 0.000 0.627 55 A CB -0.812 18.341 19.000 0.256 0.000 0.818 55 A HN 0.548 nan 8.150 nan 0.000 0.445 56 E N -0.448 119.633 120.200 -0.197 0.000 2.072 56 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 56 E C 2.293 178.622 176.600 -0.452 0.000 0.985 56 E CA 1.151 57.187 56.400 -0.607 0.000 0.801 56 E CB -0.178 28.946 29.700 -0.959 0.000 0.750 56 E HN 0.612 nan 8.360 nan 0.000 0.452 57 R N 0.443 120.683 120.500 -0.432 0.000 2.096 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 57 R C 2.291 178.449 176.300 -0.236 0.000 1.127 57 R CA 1.435 57.315 56.100 -0.367 0.000 0.968 57 R CB -0.235 29.809 30.300 -0.426 0.000 0.861 57 R HN 0.248 nan 8.270 nan 0.000 0.440 58 I N 0.891 121.360 120.570 -0.169 0.000 2.252 58 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 58 I C 2.560 178.641 176.117 -0.059 0.000 1.102 58 I CA 1.475 62.721 61.300 -0.090 0.000 1.385 58 I CB -0.296 37.680 38.000 -0.039 0.000 1.064 58 I HN 0.322 nan 8.210 nan 0.000 0.414 59 S N 0.787 116.465 115.700 -0.037 0.000 2.399 59 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 59 S C 1.888 176.479 174.600 -0.014 0.000 1.022 59 S CA 1.022 59.239 58.200 0.028 0.000 0.983 59 S CB -0.331 62.970 63.200 0.168 0.000 0.803 59 S HN 0.389 nan 8.310 nan 0.000 0.480 60 K N 0.426 120.747 120.400 -0.131 0.000 2.444 60 K HA 0.272 4.592 4.320 -0.000 0.000 0.193 60 K C 1.262 177.764 176.600 -0.163 0.000 1.024 60 K CA 0.394 56.547 56.287 -0.223 0.000 1.077 60 K CB -0.046 32.085 32.500 -0.615 0.000 0.833 60 K HN 0.594 nan 8.250 nan 0.000 0.517 61 G N 0.523 109.264 108.800 -0.099 0.000 2.176 61 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 61 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 61 G C 0.716 175.578 174.900 -0.064 0.000 0.979 61 G CA 0.058 45.128 45.100 -0.049 0.000 0.641 61 G HN 0.442 nan 8.290 nan 0.000 0.530 62 G N -0.329 108.400 108.800 -0.118 0.000 3.155 62 G HA2 0.418 4.378 3.960 -0.000 0.000 0.213 62 G HA3 0.418 4.378 3.960 -0.000 0.000 0.213 62 G C 0.351 175.201 174.900 -0.083 0.000 1.196 62 G CA 1.364 46.410 45.100 -0.091 0.000 0.846 62 G HN 0.809 nan 8.290 nan 0.000 0.516 63 T N 0.022 114.526 114.554 -0.084 0.000 3.032 63 T HA 0.212 4.562 4.350 -0.000 0.000 0.312 63 T C -1.075 173.590 174.700 -0.059 0.000 1.078 63 T CA -0.805 61.248 62.100 -0.079 0.000 1.028 63 T CB 1.812 70.620 68.868 -0.101 0.000 1.091 63 T HN 0.040 nan 8.240 nan 0.000 0.457 64 N N 2.003 120.668 118.700 -0.057 0.000 2.411 64 N HA 0.135 4.875 4.740 -0.000 0.000 0.259 64 N C 1.163 176.656 175.510 -0.028 0.000 1.103 64 N CA -0.490 52.526 53.050 -0.056 0.000 0.954 64 N CB 0.786 39.217 38.487 -0.092 0.000 1.085 64 N HN 0.538 nan 8.380 nan 0.000 0.485 65 R N 2.307 122.797 120.500 -0.018 0.000 2.275 65 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 65 R C 0.080 176.372 176.300 -0.013 0.000 0.989 65 R CA 0.510 56.612 56.100 0.004 0.000 1.016 65 R CB 0.490 30.783 30.300 -0.012 0.000 0.918 65 R HN 0.537 nan 8.270 nan 0.000 0.473 66 E N 1.567 121.746 120.200 -0.035 0.000 4.129 66 E HA 0.189 4.539 4.350 -0.000 0.000 0.222 66 E C -2.456 174.084 176.600 -0.101 0.000 1.179 66 E CA -1.756 54.613 56.400 -0.051 0.000 1.334 66 E CB 1.140 30.812 29.700 -0.046 0.000 1.202 66 E HN 0.071 nan 8.360 nan 0.000 0.428 67 P HA -0.046 nan 4.420 nan 0.000 0.266 67 P C -0.411 176.635 177.300 -0.423 0.000 1.195 67 P CA 0.214 63.069 63.100 -0.409 0.000 0.768 67 P CB 0.782 32.008 31.700 -0.791 0.000 0.838 68 E N 3.166 123.178 120.200 -0.314 0.000 2.079 68 E HA 0.230 4.580 4.350 -0.000 0.000 0.252 68 E C -0.626 175.908 176.600 -0.109 0.000 0.992 68 E CA -0.651 55.655 56.400 -0.157 0.000 0.829 68 E CB -0.487 29.165 29.700 -0.079 0.000 1.158 68 E HN 0.262 nan 8.360 nan 0.000 0.435 69 F N 2.517 122.487 119.950 0.034 0.000 2.518 69 F HA 0.178 4.705 4.527 -0.000 0.000 0.359 69 F C 1.046 176.868 175.800 0.036 0.000 1.118 69 F CA 0.131 58.152 58.000 0.034 0.000 1.287 69 F CB 0.685 39.700 39.000 0.024 0.000 1.132 69 F HN 0.308 nan 8.300 nan 0.000 0.587 70 R N 4.150 124.824 120.500 0.290 0.000 2.512 70 R HA 0.304 4.644 4.340 -0.000 0.000 0.291 70 R C -2.122 174.308 176.300 0.217 0.000 1.097 70 R CA -0.718 55.494 56.100 0.187 0.000 0.940 70 R CB 1.141 31.499 30.300 0.096 0.000 1.198 70 R HN 0.652 nan 8.270 nan 0.000 0.429 71 L N 4.880 126.158 121.223 0.091 0.000 2.272 71 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 71 L C -0.566 176.299 176.870 -0.008 0.000 1.045 71 L CA 0.058 54.888 54.840 -0.016 0.000 0.842 71 L CB 1.270 43.254 42.059 -0.125 0.000 1.224 71 L HN 0.816 nan 8.230 nan 0.000 0.430 72 E N 4.821 125.052 120.200 0.050 0.000 2.089 72 E HA 0.182 4.532 4.350 -0.000 0.000 0.284 72 E C -0.723 175.865 176.600 -0.020 0.000 1.023 72 E CA -0.430 56.001 56.400 0.052 0.000 0.819 72 E CB 0.785 30.593 29.700 0.179 0.000 1.076 72 E HN 0.573 nan 8.360 nan 0.000 0.396 73 E N 2.829 123.013 120.200 -0.026 0.000 2.259 73 E HA 0.033 4.383 4.350 -0.000 0.000 0.281 73 E C 0.556 177.165 176.600 0.015 0.000 1.037 73 E CA 0.117 56.512 56.400 -0.008 0.000 0.854 73 E CB 1.241 30.954 29.700 0.022 0.000 1.051 73 E HN 0.669 nan 8.360 nan 0.000 0.409 74 T N -0.361 114.205 114.554 0.020 0.000 3.001 74 T HA 0.339 4.689 4.350 -0.000 0.000 0.251 74 T C 0.656 175.366 174.700 0.017 0.000 1.040 74 T CA 0.087 62.198 62.100 0.018 0.000 0.985 74 T CB 0.670 69.546 68.868 0.015 0.000 1.011 74 T HN 0.458 nan 8.240 nan 0.000 0.509 75 G N 1.177 109.990 108.800 0.022 0.000 2.554 75 G HA2 0.520 4.480 3.960 -0.000 0.000 0.306 75 G HA3 0.520 4.480 3.960 -0.000 0.000 0.306 75 G C -2.471 172.440 174.900 0.019 0.000 1.320 75 G CA -0.800 44.309 45.100 0.015 0.000 0.800 75 G HN -0.172 nan 8.290 nan 0.000 0.481 76 P HA 0.101 nan 4.420 nan 0.000 0.218 76 P C 0.977 178.267 177.300 -0.017 0.000 1.149 76 P CA 1.038 64.137 63.100 -0.002 0.000 0.817 76 P CB 0.204 31.897 31.700 -0.011 0.000 0.785 77 C N -0.808 118.481 119.300 -0.018 0.000 3.098 77 C HA 0.407 4.867 4.460 -0.000 0.000 0.265 77 C C 0.497 175.483 174.990 -0.008 0.000 1.572 77 C CA -0.264 58.730 59.018 -0.039 0.000 1.788 77 C CB -1.056 26.643 27.740 -0.068 0.000 2.982 77 C HN 0.231 nan 8.230 nan 0.000 0.532 78 S N 0.460 116.176 115.700 0.026 0.000 2.549 78 S HA 0.929 5.399 4.470 -0.000 0.000 0.280 78 S C -0.897 173.738 174.600 0.060 0.000 1.109 78 S CA -0.141 58.080 58.200 0.035 0.000 0.905 78 S CB 2.229 65.435 63.200 0.011 0.000 1.081 78 S HN 0.750 nan 8.310 nan 0.000 0.477 79 A N 1.675 124.522 122.820 0.044 0.000 2.610 79 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 79 A C -1.657 175.889 177.584 -0.064 0.000 1.086 79 A CA -0.856 51.173 52.037 -0.013 0.000 0.677 79 A CB 0.991 19.945 19.000 -0.076 0.000 1.278 79 A HN 0.910 nan 8.150 nan 0.000 0.414 80 I N 1.113 121.615 120.570 -0.114 0.000 2.466 80 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 80 I C -1.171 174.777 176.117 -0.283 0.000 1.026 80 I CA -0.700 60.473 61.300 -0.211 0.000 1.078 80 I CB 1.879 39.720 38.000 -0.264 0.000 1.249 80 I HN 0.545 nan 8.210 nan 0.000 0.429 81 L N 7.026 128.089 121.223 -0.267 0.000 2.259 81 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 81 L C -0.268 176.467 176.870 -0.224 0.000 1.051 81 L CA -0.035 54.698 54.840 -0.178 0.000 0.824 81 L CB 0.015 42.002 42.059 -0.121 0.000 1.206 81 L HN 0.417 nan 8.230 nan 0.000 0.429 82 H N 5.471 124.568 119.070 0.045 0.000 2.864 82 H HA 0.237 4.793 4.556 -0.000 0.000 0.281 82 H C 0.703 176.112 175.328 0.136 0.000 1.093 82 H CA 0.424 56.505 56.048 0.053 0.000 1.453 82 H CB 1.177 30.957 29.762 0.030 0.000 1.462 82 H HN 0.831 nan 8.280 nan 0.000 0.480 83 A N 2.953 125.867 122.820 0.156 0.000 2.123 83 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 83 A C 1.099 178.659 177.584 -0.040 0.000 1.152 83 A CA 0.636 52.796 52.037 0.204 0.000 0.728 83 A CB 0.054 19.136 19.000 0.137 0.000 0.814 83 A HN 0.812 nan 8.150 nan 0.000 0.464 84 D N -0.650 119.735 120.400 -0.026 0.000 2.837 84 D HA -0.220 4.420 4.640 -0.000 0.000 0.230 84 D C 0.000 176.237 176.300 -0.105 0.000 1.152 84 D CA 1.195 55.141 54.000 -0.089 0.000 0.736 84 D CB -1.936 38.754 40.800 -0.185 0.000 1.084 84 D HN 0.483 nan 8.370 nan 0.000 0.429 85 N N -2.688 115.975 118.700 -0.062 0.000 2.741 85 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 85 N C 0.308 175.774 175.510 -0.073 0.000 1.115 85 N CA 1.158 54.176 53.050 -0.054 0.000 0.724 85 N CB -1.514 36.946 38.487 -0.044 0.000 1.090 85 N HN 0.675 nan 8.380 nan 0.000 0.558 86 A N 0.184 122.946 122.820 -0.097 0.000 2.346 86 A HA 0.622 4.942 4.320 -0.000 0.000 0.255 86 A C 0.993 178.551 177.584 -0.044 0.000 1.113 86 A CA 0.391 52.378 52.037 -0.084 0.000 0.798 86 A CB 0.207 19.145 19.000 -0.104 0.000 1.073 86 A HN 0.536 nan 8.150 nan 0.000 0.502 87 A N -0.118 122.667 122.820 -0.057 0.000 2.540 87 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 87 A C 1.608 179.146 177.584 -0.077 0.000 1.061 87 A CA 0.347 52.321 52.037 -0.104 0.000 0.758 87 A CB -0.577 18.346 19.000 -0.129 0.000 0.991 87 A HN 1.768 nan 8.150 nan 0.000 0.502 88 G N 1.068 109.817 108.800 -0.086 0.000 2.469 88 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 88 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 88 G C 1.218 176.083 174.900 -0.059 0.000 1.136 88 G CA 1.444 46.500 45.100 -0.074 0.000 0.759 88 G HN 0.776 nan 8.290 nan 0.000 0.562 89 Q N -0.077 119.723 119.800 -0.000 0.000 2.084 89 Q HA 0.019 4.358 4.340 -0.000 0.000 0.202 89 Q C 2.816 178.848 176.000 0.052 0.000 0.978 89 Q CA 1.052 56.925 55.803 0.117 0.000 0.844 89 Q CB -0.594 28.162 28.738 0.030 0.000 0.898 89 Q HN 0.370 nan 8.270 nan 0.000 0.426 90 V N 0.592 120.479 119.914 -0.045 0.000 2.270 90 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 90 V C 2.128 178.142 176.094 -0.133 0.000 1.043 90 V CA 1.837 64.073 62.300 -0.107 0.000 1.014 90 V CB -1.109 30.572 31.823 -0.237 0.000 0.645 90 V HN 0.444 nan 8.190 nan 0.000 0.447 91 A N -0.070 122.702 122.820 -0.080 0.000 1.858 91 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 91 A C 2.410 179.896 177.584 -0.163 0.000 1.190 91 A CA 2.154 54.134 52.037 -0.096 0.000 0.617 91 A CB -0.904 18.124 19.000 0.046 0.000 0.827 91 A HN 0.568 nan 8.150 nan 0.000 0.443 92 A N -0.406 122.269 122.820 -0.241 0.000 1.933 92 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 92 A C 1.603 179.055 177.584 -0.221 0.000 1.175 92 A CA 1.561 53.343 52.037 -0.426 0.000 0.628 92 A CB -0.392 17.892 19.000 -1.194 0.000 0.814 92 A HN 0.569 nan 8.150 nan 0.000 0.444 98 H N 1.157 120.219 119.070 -0.013 0.000 2.357 98 H HA 0.144 4.700 4.556 -0.000 0.000 0.301 98 H C 1.810 177.135 175.328 -0.003 0.000 1.082 98 H CA 2.322 58.364 56.048 -0.010 0.000 1.342 98 H CB 0.076 29.827 29.762 -0.017 0.000 1.389 98 H HN 0.202 nan 8.280 nan 0.000 0.511 99 A N 0.689 123.470 122.820 -0.066 0.000 1.877 99 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 99 A C 2.549 180.064 177.584 -0.114 0.000 1.186 99 A CA 1.679 53.661 52.037 -0.091 0.000 0.620 99 A CB -0.895 18.114 19.000 0.015 0.000 0.822 99 A HN 0.508 nan 8.150 nan 0.000 0.443 100 I N -0.530 120.020 120.570 -0.033 0.000 2.208 100 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 100 I C 2.572 178.738 176.117 0.083 0.000 1.097 100 I CA 1.860 63.218 61.300 0.097 0.000 1.363 100 I CB -0.171 37.880 38.000 0.084 0.000 1.051 100 I HN 0.358 nan 8.210 nan 0.000 0.413 101 K N 0.327 120.701 120.400 -0.043 0.000 2.097 101 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 101 K C 2.026 178.549 176.600 -0.127 0.000 1.050 101 K CA 1.816 58.069 56.287 -0.058 0.000 0.938 101 K CB -0.028 32.416 32.500 -0.092 0.000 0.718 101 K HN 0.266 nan 8.250 nan 0.000 0.442 102 T N 0.610 115.003 114.554 -0.268 0.000 2.777 102 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 102 T C 1.850 176.391 174.700 -0.266 0.000 1.040 102 T CA 1.179 63.117 62.100 -0.270 0.000 1.141 102 T CB -0.163 68.501 68.868 -0.338 0.000 0.868 102 T HN 0.355 nan 8.240 nan 0.000 0.444 103 A N 1.226 123.854 122.820 -0.320 0.000 1.930 103 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 103 A C 2.260 179.466 177.584 -0.631 0.000 1.175 103 A CA 1.726 53.432 52.037 -0.552 0.000 0.627 103 A CB -0.707 17.879 19.000 -0.691 0.000 0.815 103 A HN 0.546 nan 8.150 nan 0.000 0.443 104 Q N -0.026 119.602 119.800 -0.285 0.000 2.096 104 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 104 Q C 2.143 178.163 176.000 0.033 0.000 0.982 104 Q CA 2.115 57.938 55.803 0.033 0.000 0.850 104 Q CB -0.163 28.729 28.738 0.256 0.000 0.901 104 Q HN 0.908 nan 8.270 nan 0.000 0.422 105 Q N -2.141 117.640 119.800 -0.031 0.000 2.396 105 Q HA 0.092 4.432 4.340 -0.000 0.000 0.209 105 Q C 0.678 176.696 176.000 0.029 0.000 0.906 105 Q CA 0.444 56.272 55.803 0.041 0.000 0.927 105 Q CB 0.429 29.178 28.738 0.019 0.000 1.069 105 Q HN 0.225 nan 8.270 nan 0.000 0.523 106 N N -0.436 118.145 118.700 -0.198 0.000 2.166 106 N HA 0.164 4.904 4.740 -0.000 0.000 0.213 106 N C 0.701 175.745 175.510 -0.777 0.000 1.222 106 N CA 0.962 53.851 53.050 -0.268 0.000 0.900 106 N CB 1.712 40.094 38.487 -0.174 0.000 1.055 106 N HN 0.449 nan 8.380 nan 0.000 0.515 107 G N 0.401 108.335 108.800 -1.444 0.000 2.358 107 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.224 107 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.224 107 G C 0.042 174.502 174.900 -0.734 0.000 1.073 107 G CA 0.518 44.539 45.100 -1.798 0.000 0.635 107 G HN 0.515 nan 8.290 nan 0.000 0.509 108 V N -2.887 116.740 119.914 -0.479 0.000 3.181 108 V HA 1.049 5.169 4.120 -0.000 0.000 0.308 108 V C -0.391 175.566 176.094 -0.228 0.000 1.214 108 V CA -0.302 61.835 62.300 -0.273 0.000 1.053 108 V CB 1.635 33.391 31.823 -0.111 0.000 1.069 108 V HN 2.261 nan 8.190 nan 0.000 0.441 109 A N 1.135 123.863 122.820 -0.155 0.000 2.532 109 A HA 0.798 5.118 4.320 -0.000 0.000 0.296 109 A C -1.457 176.103 177.584 -0.040 0.000 1.058 109 A CA -0.398 51.579 52.037 -0.100 0.000 0.729 109 A CB 1.880 20.802 19.000 -0.130 0.000 1.285 109 A HN 1.681 nan 8.150 nan 0.000 0.396 110 V N 2.871 122.779 119.914 -0.009 0.000 2.409 110 V HA 0.532 4.651 4.120 -0.000 0.000 0.290 110 V C -0.606 175.504 176.094 0.026 0.000 1.017 110 V CA -0.452 61.853 62.300 0.008 0.000 0.841 110 V CB 1.411 33.231 31.823 -0.005 0.000 1.003 110 V HN 0.751 nan 8.190 nan 0.000 0.426 111 V N 3.805 123.746 119.914 0.045 0.000 2.540 111 V HA 0.791 4.911 4.120 -0.000 0.000 0.302 111 V C 0.626 176.686 176.094 -0.058 0.000 1.035 111 V CA -0.407 61.916 62.300 0.038 0.000 0.873 111 V CB 2.045 33.949 31.823 0.135 0.000 0.992 111 V HN 0.863 nan 8.190 nan 0.000 0.428 112 G N 4.496 113.236 108.800 -0.100 0.000 2.371 112 G HA2 0.670 4.630 3.960 -0.000 0.000 0.326 112 G HA3 0.670 4.630 3.960 -0.000 0.000 0.326 112 G C -0.774 174.004 174.900 -0.202 0.000 1.127 112 G CA -0.533 44.470 45.100 -0.163 0.000 0.885 112 G HN 0.472 nan 8.290 nan 0.000 0.477 113 I N 1.675 122.099 120.570 -0.244 0.000 2.330 113 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 113 I C 0.307 176.323 176.117 -0.169 0.000 1.001 113 I CA -0.799 60.374 61.300 -0.212 0.000 1.193 113 I CB 0.914 38.769 38.000 -0.242 0.000 1.345 113 I HN 0.380 nan 8.210 nan 0.000 0.461 114 S N 8.278 123.878 115.700 -0.167 0.000 2.438 114 S HA 0.683 5.153 4.470 -0.000 0.000 0.316 114 S C -0.032 174.540 174.600 -0.046 0.000 1.084 114 S CA -0.272 57.857 58.200 -0.119 0.000 1.107 114 S CB 0.698 63.791 63.200 -0.178 0.000 0.981 114 S HN 0.715 nan 8.310 nan 0.000 0.466 118 H N 0.394 119.476 119.070 0.020 0.000 3.195 118 H HA 0.067 4.623 4.556 -0.000 0.000 0.302 118 H C 1.369 176.748 175.328 0.086 0.000 0.950 118 H CA 1.304 57.401 56.048 0.081 0.000 1.398 118 H CB 0.839 30.713 29.762 0.187 0.000 1.377 118 H HN 0.493 nan 8.280 nan 0.000 0.572 119 S N 3.249 118.774 115.700 -0.292 0.000 2.577 119 S HA 0.267 4.737 4.470 -0.000 0.000 0.219 119 S C 1.182 175.798 174.600 0.026 0.000 0.962 119 S CA 0.072 58.222 58.200 -0.084 0.000 0.921 119 S CB 0.395 63.560 63.200 -0.058 0.000 0.789 119 S HN 1.109 nan 8.310 nan 0.000 0.497 120 G N 1.687 110.316 108.800 -0.286 0.000 2.562 120 G HA2 0.025 3.985 3.960 -0.000 0.000 0.250 120 G HA3 0.025 3.985 3.960 -0.000 0.000 0.250 120 G C 0.070 175.167 174.900 0.327 0.000 1.269 120 G CA -0.412 44.793 45.100 0.175 0.000 0.919 120 G HN 1.478 nan 8.290 nan 0.000 0.574 121 A N 0.328 123.308 122.820 0.267 0.000 2.544 121 A HA 0.562 4.882 4.320 -0.000 0.000 0.301 121 A C 1.765 179.407 177.584 0.096 0.000 1.368 121 A CA 0.612 52.693 52.037 0.074 0.000 1.045 121 A CB -0.694 18.398 19.000 0.154 0.000 1.129 121 A HN 1.914 nan 8.150 nan 0.000 0.540 122 I N 1.497 122.156 120.570 0.148 0.000 2.800 122 I HA -0.207 3.962 4.170 -0.000 0.000 0.266 122 I C 1.899 178.124 176.117 0.180 0.000 1.249 122 I CA 1.782 63.273 61.300 0.318 0.000 1.458 122 I CB -0.348 37.835 38.000 0.304 0.000 1.093 122 I HN 0.554 nan 8.210 nan 0.000 0.466 123 S N 0.396 116.142 115.700 0.077 0.000 2.469 123 S HA -0.267 4.203 4.470 -0.000 0.000 0.238 123 S C 1.990 176.506 174.600 -0.140 0.000 0.998 123 S CA 0.875 59.105 58.200 0.051 0.000 0.957 123 S CB -1.122 62.155 63.200 0.129 0.000 0.764 123 S HN 0.752 nan 8.310 nan 0.000 0.514 124 Y N 1.999 121.936 120.300 -0.605 0.000 2.165 124 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 124 Y C 1.639 177.053 175.900 -0.809 0.000 1.155 124 Y CA 1.858 59.252 58.100 -1.177 0.000 1.164 124 Y CB -0.517 37.037 38.460 -1.510 0.000 0.978 124 Y HN 0.296 nan 8.280 nan 0.000 0.513 125 F N -0.590 119.337 119.950 -0.039 0.000 2.163 125 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 125 F C 2.490 178.154 175.800 -0.227 0.000 1.094 125 F CA 1.312 59.241 58.000 -0.119 0.000 1.290 125 F CB -1.197 37.748 39.000 -0.091 0.000 1.017 125 F HN 0.009 nan 8.300 nan 0.000 0.483 126 V N -1.514 118.384 119.914 -0.026 0.000 2.515 126 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 126 V C 1.942 177.943 176.094 -0.155 0.000 1.058 126 V CA 1.518 63.772 62.300 -0.077 0.000 1.064 126 V CB -1.012 30.792 31.823 -0.032 0.000 0.675 126 V HN 0.402 nan 8.190 nan 0.000 0.461 127 Q N 0.171 119.837 119.800 -0.223 0.000 2.170 127 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 127 Q C 2.437 178.268 176.000 -0.281 0.000 0.976 127 Q CA 2.065 57.718 55.803 -0.249 0.000 0.858 127 Q CB -0.213 28.333 28.738 -0.320 0.000 0.907 127 Q HN 0.776 nan 8.270 nan 0.000 0.433 128 Q N 0.184 119.783 119.800 -0.335 0.000 2.030 128 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 128 Q C 2.148 178.044 176.000 -0.174 0.000 0.986 128 Q CA 1.596 57.246 55.803 -0.256 0.000 0.843 128 Q CB -0.292 28.336 28.738 -0.183 0.000 0.904 128 Q HN 0.376 nan 8.270 nan 0.000 0.420 129 A N 1.080 123.820 122.820 -0.134 0.000 1.908 129 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 129 A C 2.296 179.813 177.584 -0.111 0.000 1.181 129 A CA 1.837 53.833 52.037 -0.069 0.000 0.627 129 A CB -0.894 18.086 19.000 -0.033 0.000 0.818 129 A HN 0.431 nan 8.150 nan 0.000 0.445 130 A N -0.929 121.812 122.820 -0.132 0.000 1.969 130 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 130 A C 2.213 179.708 177.584 -0.149 0.000 1.169 130 A CA 1.434 53.396 52.037 -0.124 0.000 0.635 130 A CB -0.419 18.511 19.000 -0.117 0.000 0.810 130 A HN 0.507 nan 8.150 nan 0.000 0.445 131 R N -0.740 119.659 120.500 -0.168 0.000 2.189 131 R HA -0.014 4.326 4.340 -0.000 0.000 0.223 131 R C 1.737 177.912 176.300 -0.207 0.000 1.092 131 R CA 0.922 56.923 56.100 -0.166 0.000 0.989 131 R CB -0.181 30.018 30.300 -0.168 0.000 0.876 131 R HN 0.475 nan 8.270 nan 0.000 0.457 132 A N -0.696 121.951 122.820 -0.288 0.000 2.307 132 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 132 A C 1.065 178.230 177.584 -0.699 0.000 1.228 132 A CA 0.559 52.327 52.037 -0.449 0.000 0.857 132 A CB 0.239 18.952 19.000 -0.479 0.000 0.897 132 A HN 0.398 nan 8.150 nan 0.000 0.495 133 G N -1.416 107.116 108.800 -0.446 0.000 2.137 133 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 133 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 133 G C -0.045 174.717 174.900 -0.230 0.000 1.002 133 G CA 0.286 45.188 45.100 -0.330 0.000 0.702 133 G HN 0.427 nan 8.290 nan 0.000 0.515 134 F N -0.854 119.040 119.950 -0.093 0.000 2.575 134 F HA 0.692 5.219 4.527 -0.000 0.000 0.330 134 F C 1.001 176.708 175.800 -0.155 0.000 1.056 134 F CA -1.640 56.280 58.000 -0.133 0.000 0.964 134 F CB 1.433 40.359 39.000 -0.124 0.000 1.258 134 F HN -0.122 nan 8.300 nan 0.000 0.484 135 I N 1.029 121.618 120.570 0.032 0.000 2.472 135 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 135 I C 0.331 176.377 176.117 -0.119 0.000 1.016 135 I CA -0.065 61.168 61.300 -0.112 0.000 1.348 135 I CB 1.059 39.005 38.000 -0.089 0.000 1.417 135 I HN 0.592 nan 8.210 nan 0.000 0.521 136 G N 6.679 115.332 108.800 -0.245 0.000 2.566 136 G HA2 0.761 4.721 3.960 -0.000 0.000 0.311 136 G HA3 0.761 4.721 3.960 -0.000 0.000 0.311 136 G C -1.053 173.797 174.900 -0.084 0.000 1.322 136 G CA -0.403 44.621 45.100 -0.126 0.000 0.969 136 G HN 0.453 nan 8.290 nan 0.000 0.490 137 I N 1.089 121.699 120.570 0.066 0.000 2.545 137 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 137 I C -0.052 176.171 176.117 0.178 0.000 1.040 137 I CA -0.653 60.757 61.300 0.182 0.000 1.068 137 I CB 2.363 40.493 38.000 0.216 0.000 1.251 137 I HN 0.539 nan 8.210 nan 0.000 0.424 141 Q N 1.283 121.097 119.800 0.023 0.000 2.382 141 Q HA 0.698 5.038 4.340 -0.000 0.000 0.229 141 Q C 0.048 176.084 176.000 0.060 0.000 1.006 141 Q CA 0.022 55.855 55.803 0.051 0.000 0.916 141 Q CB 1.328 30.098 28.738 0.054 0.000 1.235 141 Q HN 0.866 nan 8.270 nan 0.000 0.512 142 S N -0.434 115.303 115.700 0.062 0.000 2.625 142 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 142 S C -1.748 172.851 174.600 -0.002 0.000 1.161 142 S CA -0.920 57.311 58.200 0.051 0.000 0.820 142 S CB 1.079 64.323 63.200 0.075 0.000 1.137 142 S HN 0.550 nan 8.310 nan 0.000 0.470 143 D N 3.163 123.530 120.400 -0.055 0.000 2.583 143 D HA 0.204 4.844 4.640 -0.000 0.000 0.232 143 D C -2.087 174.135 176.300 -0.130 0.000 1.128 143 D CA -0.003 53.922 54.000 -0.124 0.000 0.859 143 D CB -0.009 40.667 40.800 -0.206 0.000 1.169 143 D HN 0.234 nan 8.370 nan 0.000 0.481 147 V N 0.799 120.725 119.914 0.020 0.000 2.743 147 V HA 0.770 4.890 4.120 -0.000 0.000 0.301 147 V C -2.131 173.915 176.094 -0.079 0.000 1.057 147 V CA -1.916 60.376 62.300 -0.013 0.000 1.006 147 V CB 1.257 33.067 31.823 -0.021 0.000 1.024 147 V HN 0.769 nan 8.190 nan 0.000 0.473 148 P HA 0.172 nan 4.420 nan 0.000 0.274 148 P C -0.484 176.497 177.300 -0.531 0.000 1.246 148 P CA -0.399 62.293 63.100 -0.681 0.000 0.795 148 P CB 0.474 31.799 31.700 -0.625 0.000 1.006 149 F N 1.460 120.888 119.950 -0.870 0.000 2.612 149 F HA 0.262 4.789 4.527 -0.000 0.000 0.389 149 F C 1.549 177.254 175.800 -0.159 0.000 1.055 149 F CA 1.574 59.410 58.000 -0.274 0.000 1.232 149 F CB -0.773 38.222 39.000 -0.008 0.000 1.044 149 F HN 0.719 nan 8.300 nan 0.000 0.560 150 G N 3.742 111.998 108.800 -0.906 0.000 2.168 150 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.257 150 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.257 150 G C 0.377 175.099 174.900 -0.296 0.000 0.997 150 G CA 0.187 44.907 45.100 -0.634 0.000 0.708 150 G HN 1.314 nan 8.290 nan 0.000 0.520 151 G N -2.252 106.410 108.800 -0.232 0.000 2.509 151 G HA2 0.786 4.746 3.960 -0.000 0.000 0.328 151 G HA3 0.786 4.746 3.960 -0.000 0.000 0.328 151 G C 0.527 175.383 174.900 -0.072 0.000 1.194 151 G CA 0.190 45.211 45.100 -0.133 0.000 0.967 151 G HN 1.332 nan 8.290 nan 0.000 0.488 152 A N -0.488 122.316 122.820 -0.026 0.000 2.508 152 A HA 0.494 4.814 4.320 -0.000 0.000 0.250 152 A C 0.495 178.130 177.584 0.084 0.000 1.208 152 A CA 0.029 52.082 52.037 0.026 0.000 0.960 152 A CB 0.346 19.353 19.000 0.011 0.000 1.099 152 A HN 0.544 nan 8.150 nan 0.000 0.542 153 E N 0.042 120.280 120.200 0.063 0.000 2.299 153 E HA 0.539 4.889 4.350 -0.000 0.000 0.265 153 E C -0.574 176.064 176.600 0.062 0.000 0.911 153 E CA -0.926 55.536 56.400 0.103 0.000 0.789 153 E CB 2.168 31.911 29.700 0.072 0.000 1.246 153 E HN 0.497 nan 8.360 nan 0.000 0.427 154 I N -0.867 119.723 120.570 0.033 0.000 2.581 154 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 154 I C -0.461 175.667 176.117 0.018 0.000 1.047 154 I CA -0.085 61.198 61.300 -0.028 0.000 1.374 154 I CB 0.629 38.544 38.000 -0.141 0.000 1.423 154 I HN 0.709 nan 8.210 nan 0.000 0.549 155 Y N 3.633 123.849 120.300 -0.139 0.000 3.324 155 Y HA 0.342 4.892 4.550 -0.000 0.000 0.187 155 Y C -0.121 175.625 175.900 -0.256 0.000 0.920 155 Y CA -0.145 57.806 58.100 -0.248 0.000 1.710 155 Y CB 0.233 38.485 38.460 -0.348 0.000 1.461 155 Y HN 0.515 nan 8.280 nan 0.000 0.360 156 Y N 0.563 120.995 120.300 0.220 0.000 2.340 156 Y HA 0.527 5.077 4.550 -0.000 0.000 0.327 156 Y C 0.962 176.880 175.900 0.031 0.000 1.321 156 Y CA -0.366 57.810 58.100 0.127 0.000 1.433 156 Y CB 0.499 39.104 38.460 0.242 0.000 1.373 156 Y HN 0.164 nan 8.280 nan 0.000 0.538 157 G N -0.945 107.993 108.800 0.230 0.000 2.552 157 G HA2 0.353 4.313 3.960 -0.000 0.000 0.318 157 G HA3 0.353 4.313 3.960 -0.000 0.000 0.318 157 G C -0.306 174.659 174.900 0.108 0.000 1.240 157 G CA -0.747 44.409 45.100 0.094 0.000 1.002 157 G HN 0.602 nan 8.290 nan 0.000 0.493 158 T N -1.236 113.360 114.554 0.069 0.000 4.029 158 T HA 0.086 4.436 4.350 -0.000 0.000 0.226 158 T C 0.351 175.096 174.700 0.075 0.000 0.838 158 T CA -0.430 61.715 62.100 0.075 0.000 0.907 158 T CB -1.428 67.485 68.868 0.075 0.000 1.296 158 T HN 0.446 nan 8.240 nan 0.000 0.711 159 N N 4.653 123.396 118.700 0.072 0.000 2.394 159 N HA 0.070 4.810 4.740 -0.000 0.000 0.277 159 N C -2.256 173.274 175.510 0.035 0.000 1.346 159 N CA -0.949 52.133 53.050 0.053 0.000 0.910 159 N CB 0.568 39.074 38.487 0.031 0.000 1.201 159 N HN 0.508 nan 8.380 nan 0.000 0.488 160 P HA 0.146 nan 4.420 nan 0.000 0.277 160 P C -0.989 176.314 177.300 0.004 0.000 1.240 160 P CA -0.480 62.626 63.100 0.011 0.000 0.798 160 P CB 1.344 33.054 31.700 0.016 0.000 0.979 161 L N 1.894 123.102 121.223 -0.025 0.000 2.410 161 L HA 0.777 5.116 4.340 -0.000 0.000 0.270 161 L C -1.234 175.609 176.870 -0.045 0.000 0.983 161 L CA -0.834 54.004 54.840 -0.004 0.000 0.822 161 L CB 1.506 43.572 42.059 0.011 0.000 1.285 161 L HN 0.561 nan 8.230 nan 0.000 0.409 162 A N 4.012 126.858 122.820 0.043 0.000 2.469 162 A HA 0.881 5.201 4.320 -0.000 0.000 0.299 162 A C -1.815 175.909 177.584 0.233 0.000 1.098 162 A CA -0.455 51.613 52.037 0.053 0.000 0.737 162 A CB 1.330 20.366 19.000 0.059 0.000 1.312 162 A HN 0.704 nan 8.150 nan 0.000 0.414 163 F N 0.361 120.357 119.950 0.077 0.000 2.596 163 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 163 F C -0.341 175.546 175.800 0.144 0.000 1.116 163 F CA 0.116 58.204 58.000 0.146 0.000 0.957 163 F CB 1.877 41.028 39.000 0.252 0.000 1.250 163 F HN 1.041 nan 8.300 nan 0.000 0.444 164 A N 3.473 125.955 122.820 -0.562 0.000 2.539 164 A HA 1.012 5.332 4.320 -0.000 0.000 0.296 164 A C -1.839 175.390 177.584 -0.593 0.000 1.073 164 A CA -0.187 51.625 52.037 -0.374 0.000 0.700 164 A CB 1.553 20.450 19.000 -0.173 0.000 1.296 164 A HN 1.751 nan 8.150 nan 0.000 0.405 165 A N 1.548 124.215 122.820 -0.255 0.000 2.594 165 A HA 0.939 5.259 4.320 -0.000 0.000 0.295 165 A C -3.299 174.296 177.584 0.020 0.000 1.071 165 A CA -1.474 50.512 52.037 -0.085 0.000 0.685 165 A CB 1.847 20.885 19.000 0.064 0.000 1.285 165 A HN 0.572 nan 8.150 nan 0.000 0.405 166 P HA 0.490 nan 4.420 nan 0.000 0.288 166 P C 0.103 177.445 177.300 0.070 0.000 1.267 166 P CA 0.138 63.280 63.100 0.070 0.000 0.815 166 P CB 1.936 33.673 31.700 0.061 0.000 0.989 167 G N 1.800 110.598 108.800 -0.004 0.000 2.938 167 G HA2 0.313 4.273 3.960 -0.000 0.000 0.258 167 G HA3 0.313 4.273 3.960 -0.000 0.000 0.258 167 G C -0.630 174.255 174.900 -0.025 0.000 1.356 167 G CA -0.669 44.405 45.100 -0.043 0.000 1.052 167 G HN 0.448 nan 8.290 nan 0.000 0.550 168 E N -0.498 119.679 120.200 -0.039 0.000 2.404 168 E HA 0.365 4.715 4.350 -0.000 0.000 0.261 168 E C 1.248 177.833 176.600 -0.025 0.000 1.074 168 E CA 0.836 57.219 56.400 -0.029 0.000 0.917 168 E CB 0.652 30.332 29.700 -0.034 0.000 0.965 168 E HN 0.896 nan 8.360 nan 0.000 0.433 169 G N 3.147 111.934 108.800 -0.022 0.000 2.652 169 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.318 169 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.318 169 G C 0.307 175.191 174.900 -0.027 0.000 1.295 169 G CA 0.507 45.593 45.100 -0.022 0.000 0.999 169 G HN 0.722 nan 8.290 nan 0.000 0.548 170 D N 2.214 122.600 120.400 -0.023 0.000 2.349 170 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 170 D C 1.000 177.287 176.300 -0.022 0.000 1.029 170 D CA 0.497 54.481 54.000 -0.026 0.000 0.879 170 D CB 0.006 40.794 40.800 -0.020 0.000 0.906 170 D HN 0.612 nan 8.370 nan 0.000 0.528 171 E N 0.666 120.853 120.200 -0.022 0.000 2.384 171 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 171 E C 0.110 176.692 176.600 -0.030 0.000 1.012 171 E CA 0.400 56.786 56.400 -0.023 0.000 0.901 171 E CB 1.313 30.989 29.700 -0.040 0.000 0.967 171 E HN 0.103 nan 8.360 nan 0.000 0.435 172 I N 3.192 123.750 120.570 -0.019 0.000 2.607 172 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 172 I C -1.305 174.816 176.117 0.007 0.000 1.129 172 I CA -1.027 60.264 61.300 -0.016 0.000 1.042 172 I CB 1.723 39.713 38.000 -0.016 0.000 1.242 172 I HN 0.265 nan 8.210 nan 0.000 0.421 173 L N 6.115 127.338 121.223 -0.000 0.000 2.262 173 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 173 L C -0.450 176.499 176.870 0.131 0.000 1.035 173 L CA 0.225 55.096 54.840 0.051 0.000 0.820 173 L CB 0.824 42.884 42.059 0.002 0.000 1.204 173 L HN 0.525 nan 8.230 nan 0.000 0.424 174 T N 5.922 120.590 114.554 0.191 0.000 2.792 174 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 174 T C -1.059 173.832 174.700 0.319 0.000 0.990 174 T CA -0.194 62.029 62.100 0.204 0.000 0.960 174 T CB 0.885 69.833 68.868 0.135 0.000 0.939 174 T HN 0.341 nan 8.240 nan 0.000 0.439 175 F N 4.131 124.194 119.950 0.189 0.000 2.547 175 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 175 F C -1.077 174.811 175.800 0.148 0.000 1.121 175 F CA -1.172 56.928 58.000 0.168 0.000 0.911 175 F CB 1.436 40.555 39.000 0.199 0.000 1.179 175 F HN 0.678 nan 8.300 nan 0.000 0.443 179 T N -1.204 113.368 114.554 0.031 0.000 3.148 179 T HA 0.301 4.651 4.350 -0.000 0.000 0.253 179 T C 0.817 175.560 174.700 0.071 0.000 1.134 179 T CA 1.177 63.307 62.100 0.050 0.000 1.051 179 T CB -0.942 67.953 68.868 0.045 0.000 0.959 179 T HN 1.543 nan 8.240 nan 0.000 0.525 180 T N -1.511 113.079 114.554 0.061 0.000 2.952 180 T HA 0.576 4.926 4.350 -0.000 0.000 0.286 180 T C 1.361 176.086 174.700 0.041 0.000 1.024 180 T CA -0.742 61.399 62.100 0.068 0.000 1.029 180 T CB 1.699 70.605 68.868 0.062 0.000 1.094 180 T HN -0.139 nan 8.240 nan 0.000 0.515 181 V N 0.181 120.126 119.914 0.052 0.000 2.295 181 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 181 V C 1.052 177.078 176.094 -0.113 0.000 1.049 181 V CA 1.704 64.023 62.300 0.031 0.000 1.024 181 V CB -0.789 31.104 31.823 0.117 0.000 0.648 181 V HN 0.925 nan 8.190 nan 0.000 0.447 182 Q N -2.173 117.500 119.800 -0.211 0.000 2.501 182 Q HA 0.704 5.044 4.340 -0.000 0.000 0.288 182 Q C -0.788 175.069 176.000 -0.239 0.000 1.051 182 Q CA -0.038 55.499 55.803 -0.444 0.000 0.788 182 Q CB 1.963 29.991 28.738 -1.183 0.000 1.469 182 Q HN 0.335 nan 8.270 nan 0.000 0.416 183 A N 1.720 124.405 122.820 -0.227 0.000 2.340 183 A HA 0.175 4.495 4.320 -0.000 0.000 0.268 183 A C 0.465 178.045 177.584 -0.007 0.000 1.100 183 A CA -0.318 51.689 52.037 -0.051 0.000 0.803 183 A CB -0.057 18.936 19.000 -0.011 0.000 1.043 183 A HN 0.989 nan 8.150 nan 0.000 0.488 184 W N 2.632 123.877 121.300 -0.092 0.000 2.325 184 W HA -0.195 4.465 4.660 -0.000 0.000 0.299 184 W C 1.515 177.994 176.519 -0.065 0.000 1.215 184 W CA 1.911 59.215 57.345 -0.068 0.000 1.244 184 W CB -0.233 29.194 29.460 -0.056 0.000 1.140 184 W HN 0.860 nan 8.180 nan 0.000 0.523 185 G N 1.460 110.226 108.800 -0.056 0.000 2.514 185 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 185 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 185 G C 1.565 176.332 174.900 -0.220 0.000 1.198 185 G CA 1.415 46.421 45.100 -0.157 0.000 0.780 185 G HN 0.102 nan 8.290 nan 0.000 0.565 186 K N 0.263 120.552 120.400 -0.186 0.000 2.107 186 K HA -0.143 4.177 4.320 -0.000 0.000 0.211 186 K C 2.610 179.151 176.600 -0.097 0.000 1.049 186 K CA 1.361 57.556 56.287 -0.152 0.000 0.927 186 K CB -1.030 31.245 32.500 -0.376 0.000 0.714 186 K HN 0.333 nan 8.250 nan 0.000 0.452 187 V N 1.918 121.693 119.914 -0.232 0.000 2.295 187 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 187 V C 2.506 178.341 176.094 -0.432 0.000 1.049 187 V CA 1.605 63.720 62.300 -0.309 0.000 1.024 187 V CB -0.580 30.889 31.823 -0.591 0.000 0.648 187 V HN 0.192 nan 8.190 nan 0.000 0.447 188 L N -0.130 120.762 121.223 -0.552 0.000 2.017 188 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 188 L C 2.438 179.160 176.870 -0.247 0.000 1.073 188 L CA 1.679 56.274 54.840 -0.409 0.000 0.745 188 L CB -0.992 40.856 42.059 -0.351 0.000 0.894 188 L HN 0.299 nan 8.230 nan 0.000 0.432 189 D N 0.738 121.032 120.400 -0.178 0.000 2.116 189 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 189 D C 2.235 178.481 176.300 -0.091 0.000 0.998 189 D CA 1.745 55.687 54.000 -0.096 0.000 0.836 189 D CB -0.219 40.554 40.800 -0.045 0.000 0.951 189 D HN 0.345 nan 8.370 nan 0.000 0.449 190 A N 0.111 122.876 122.820 -0.091 0.000 2.070 190 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 190 A C 2.130 179.585 177.584 -0.215 0.000 1.159 190 A CA 1.244 53.219 52.037 -0.104 0.000 0.656 190 A CB -0.330 18.628 19.000 -0.071 0.000 0.800 190 A HN 0.077 nan 8.150 nan 0.000 0.453 191 R N -0.413 119.900 120.500 -0.312 0.000 2.290 191 R HA 0.010 4.350 4.340 -0.000 0.000 0.197 191 R C 2.303 178.502 176.300 -0.168 0.000 0.913 191 R CA 0.870 56.684 56.100 -0.477 0.000 1.040 191 R CB 0.020 29.924 30.300 -0.660 0.000 0.992 191 R HN 0.680 nan 8.270 nan 0.000 0.500 192 S N 0.427 116.063 115.700 -0.106 0.000 2.402 192 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 192 S C 1.453 176.059 174.600 0.010 0.000 1.021 192 S CA 0.452 58.633 58.200 -0.033 0.000 0.974 192 S CB -0.041 63.135 63.200 -0.040 0.000 0.800 192 S HN 0.255 nan 8.310 nan 0.000 0.484 193 R N 1.403 121.901 120.500 -0.002 0.000 1.752 193 R HA 0.577 4.917 4.340 -0.000 0.000 0.123 193 R C 0.355 176.703 176.300 0.079 0.000 1.996 193 R CA -0.512 55.606 56.100 0.030 0.000 1.800 193 R CB -0.335 29.971 30.300 0.010 0.000 1.356 193 R HN 0.422 nan 8.270 nan 0.000 0.507 197 I N -2.478 117.928 120.570 -0.273 0.000 2.969 197 I HA 0.776 4.945 4.170 -0.000 0.000 0.307 197 I C -3.210 172.552 176.117 -0.592 0.000 1.149 197 I CA -3.011 57.955 61.300 -0.556 0.000 1.008 197 I CB 1.819 39.508 38.000 -0.519 0.000 1.232 197 I HN 0.384 nan 8.210 nan 0.000 0.435 198 P HA 0.018 nan 4.420 nan 0.000 0.267 198 P C -0.366 176.692 177.300 -0.404 0.000 1.200 198 P CA 0.100 62.835 63.100 -0.608 0.000 0.772 198 P CB 0.375 31.636 31.700 -0.732 0.000 0.855 199 D N 0.498 120.789 120.400 -0.182 0.000 2.344 199 D HA -0.050 4.590 4.640 -0.000 0.000 0.242 199 D C 0.402 176.711 176.300 0.015 0.000 1.159 199 D CA 0.319 54.279 54.000 -0.065 0.000 0.859 199 D CB -0.769 40.011 40.800 -0.034 0.000 0.925 199 D HN 0.376 nan 8.370 nan 0.000 0.510 200 T N -5.613 108.964 114.554 0.038 0.000 3.040 200 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 200 T C 0.932 175.850 174.700 0.362 0.000 1.005 200 T CA -0.494 61.712 62.100 0.177 0.000 0.906 200 T CB -0.334 68.648 68.868 0.191 0.000 1.082 200 T HN 0.006 nan 8.240 nan 0.000 0.531 201 W N 2.526 123.856 121.300 0.050 0.000 2.580 201 W HA 0.746 5.406 4.660 -0.000 0.000 0.287 201 W C 1.154 177.717 176.519 0.074 0.000 1.175 201 W CA -0.222 57.157 57.345 0.056 0.000 1.409 201 W CB -0.448 29.032 29.460 0.033 0.000 1.101 201 W HN 0.454 nan 8.180 nan 0.000 0.558 202 A N -0.804 122.212 122.820 0.327 0.000 2.552 202 A HA 0.755 5.075 4.320 -0.000 0.000 0.288 202 A C -1.401 176.286 177.584 0.171 0.000 1.193 202 A CA -0.499 51.682 52.037 0.240 0.000 0.713 202 A CB 1.391 20.545 19.000 0.256 0.000 1.305 202 A HN -0.205 nan 8.150 nan 0.000 0.424 203 V N 0.585 120.596 119.914 0.161 0.000 3.102 203 V HA 0.481 4.601 4.120 -0.000 0.000 0.312 203 V C -1.078 175.112 176.094 0.159 0.000 1.135 203 V CA -0.327 62.052 62.300 0.132 0.000 1.022 203 V CB 2.188 34.076 31.823 0.107 0.000 1.056 203 V HN 1.167 nan 8.190 nan 0.000 0.436 204 D N 1.703 122.183 120.400 0.133 0.000 2.506 204 D HA 0.150 4.790 4.640 -0.000 0.000 0.272 204 D C 0.939 177.333 176.300 0.156 0.000 1.214 204 D CA -0.306 53.780 54.000 0.143 0.000 1.067 204 D CB 0.753 41.604 40.800 0.085 0.000 1.117 204 D HN 0.593 nan 8.370 nan 0.000 0.578 205 K N -0.363 120.079 120.400 0.071 0.000 2.281 205 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 205 K C 0.468 177.056 176.600 -0.021 0.000 1.046 205 K CA 1.397 57.631 56.287 -0.089 0.000 0.938 205 K CB -0.580 31.784 32.500 -0.227 0.000 0.737 205 K HN 0.307 nan 8.250 nan 0.000 0.458 206 N N 0.042 118.750 118.700 0.013 0.000 2.270 206 N HA 0.129 4.868 4.740 -0.000 0.000 0.198 206 N C 0.354 175.874 175.510 0.016 0.000 1.117 206 N CA 0.378 53.431 53.050 0.006 0.000 0.845 206 N CB 1.220 39.706 38.487 -0.002 0.000 0.980 206 N HN 0.451 nan 8.380 nan 0.000 0.486 207 G N -0.110 108.717 108.800 0.046 0.000 2.141 207 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 207 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 207 G C -0.226 174.683 174.900 0.016 0.000 0.982 207 G CA -0.057 45.060 45.100 0.028 0.000 0.662 207 G HN 0.166 nan 8.290 nan 0.000 0.527 208 V N 2.628 122.560 119.914 0.030 0.000 2.383 208 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 208 V C -1.334 174.787 176.094 0.044 0.000 1.036 208 V CA -1.752 60.563 62.300 0.025 0.000 0.889 208 V CB 1.533 33.368 31.823 0.019 0.000 0.985 208 V HN 0.204 nan 8.190 nan 0.000 0.459 209 P HA 0.145 nan 4.420 nan 0.000 0.266 209 P C -0.212 177.114 177.300 0.044 0.000 1.195 209 P CA 0.367 63.502 63.100 0.058 0.000 0.768 209 P CB 0.560 32.295 31.700 0.059 0.000 0.838 210 T N -1.958 112.625 114.554 0.048 0.000 2.883 210 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 210 T C 0.616 175.314 174.700 -0.003 0.000 1.117 210 T CA -0.491 61.626 62.100 0.028 0.000 1.006 210 T CB 1.321 70.216 68.868 0.045 0.000 1.191 210 T HN 0.194 nan 8.240 nan 0.000 0.508 211 T N 0.079 114.622 114.554 -0.019 0.000 3.014 211 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 211 T C 0.064 174.736 174.700 -0.046 0.000 1.060 211 T CA 0.225 62.289 62.100 -0.061 0.000 1.040 211 T CB -0.225 68.606 68.868 -0.062 0.000 0.971 211 T HN 0.742 nan 8.240 nan 0.000 0.497 212 D N 2.285 122.685 120.400 0.000 0.000 2.339 212 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 212 D C -1.257 175.051 176.300 0.013 0.000 1.183 212 D CA -2.431 51.590 54.000 0.034 0.000 0.859 212 D CB 1.685 42.534 40.800 0.083 0.000 1.067 212 D HN 0.067 nan 8.370 nan 0.000 0.484 213 P HA -0.148 nan 4.420 nan 0.000 0.217 213 P C 1.366 178.530 177.300 -0.227 0.000 1.150 213 P CA 0.901 63.878 63.100 -0.205 0.000 0.832 213 P CB -0.014 31.463 31.700 -0.371 0.000 0.787 214 F N 0.665 120.617 119.950 0.002 0.000 2.365 214 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 214 F C 2.582 178.409 175.800 0.046 0.000 1.090 214 F CA 0.989 58.999 58.000 0.017 0.000 1.408 214 F CB -0.888 38.118 39.000 0.009 0.000 1.060 214 F HN -0.034 nan 8.300 nan 0.000 0.534 215 A N -0.345 122.586 122.820 0.185 0.000 2.132 215 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 215 A C 0.972 178.649 177.584 0.156 0.000 1.154 215 A CA 0.051 52.178 52.037 0.150 0.000 0.753 215 A CB -0.632 18.436 19.000 0.113 0.000 0.826 215 A HN -0.005 nan 8.150 nan 0.000 0.469 216 V N 1.301 121.298 119.914 0.139 0.000 2.509 216 V HA -0.085 4.035 4.120 -0.000 0.000 0.297 216 V C 1.479 177.764 176.094 0.319 0.000 1.014 216 V CA 0.941 63.357 62.300 0.193 0.000 1.127 216 V CB 0.041 31.940 31.823 0.127 0.000 0.925 216 V HN 0.690 nan 8.190 nan 0.000 0.480 217 H N 3.916 123.109 119.070 0.205 0.000 2.615 217 H HA 0.535 5.091 4.556 -0.000 0.000 0.275 217 H C 0.500 175.928 175.328 0.167 0.000 0.981 217 H CA 0.741 56.898 56.048 0.180 0.000 1.252 217 H CB 1.175 30.998 29.762 0.101 0.000 1.447 217 H HN 0.713 nan 8.280 nan 0.000 0.498 218 A N 0.745 123.588 122.820 0.039 0.000 2.610 218 A HA 0.472 4.792 4.320 -0.000 0.000 0.291 218 A C -1.433 176.229 177.584 0.130 0.000 1.086 218 A CA -0.724 51.281 52.037 -0.053 0.000 0.677 218 A CB 0.938 19.808 19.000 -0.217 0.000 1.278 218 A HN 0.172 nan 8.150 nan 0.000 0.414 219 L N 0.475 121.768 121.223 0.117 0.000 2.421 219 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 219 L C -0.397 176.546 176.870 0.121 0.000 1.122 219 L CA -0.493 54.443 54.840 0.160 0.000 0.804 219 L CB 0.756 42.909 42.059 0.157 0.000 1.150 219 L HN 0.605 nan 8.230 nan 0.000 0.457 220 L N 2.673 123.981 121.223 0.143 0.000 2.334 220 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 220 L C -2.157 174.796 176.870 0.139 0.000 1.036 220 L CA -1.747 53.176 54.840 0.138 0.000 0.807 220 L CB 1.879 44.033 42.059 0.159 0.000 1.231 220 L HN 0.355 nan 8.230 nan 0.000 0.438 221 P HA 0.162 nan 4.420 nan 0.000 0.284 221 P C -0.924 176.462 177.300 0.144 0.000 1.253 221 P CA -0.462 62.733 63.100 0.157 0.000 0.800 221 P CB 1.311 33.133 31.700 0.204 0.000 0.961 222 A N 3.433 126.321 122.820 0.113 0.000 2.531 222 A HA 0.358 4.678 4.320 -0.000 0.000 0.236 222 A C 1.224 178.858 177.584 0.084 0.000 1.062 222 A CA 0.488 52.583 52.037 0.096 0.000 0.760 222 A CB -1.276 17.771 19.000 0.079 0.000 0.995 222 A HN 0.841 nan 8.150 nan 0.000 0.501 223 A N 1.773 124.636 122.820 0.071 0.000 2.704 223 A HA 0.168 4.488 4.320 -0.000 0.000 0.299 223 A C 2.213 179.786 177.584 -0.018 0.000 1.507 223 A CA 1.539 53.595 52.037 0.031 0.000 0.776 223 A CB -1.910 17.099 19.000 0.016 0.000 1.027 223 A HN 3.216 nan 8.150 nan 0.000 0.475 224 G N -1.085 107.730 108.800 0.025 0.000 2.685 224 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.329 224 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.329 224 G C -0.597 174.212 174.900 -0.151 0.000 1.271 224 G CA 1.028 46.079 45.100 -0.082 0.000 1.003 224 G HN 0.977 nan 8.290 nan 0.000 0.549 225 P HA 0.024 nan 4.420 nan 0.000 0.225 225 P C 1.686 178.974 177.300 -0.021 0.000 1.148 225 P CA 1.832 64.846 63.100 -0.144 0.000 0.779 225 P CB -0.024 31.480 31.700 -0.327 0.000 0.780 226 K N -0.497 119.867 120.400 -0.060 0.000 2.007 226 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 226 K C 2.398 179.009 176.600 0.018 0.000 1.047 226 K CA 1.739 58.008 56.287 -0.029 0.000 0.937 226 K CB -1.444 31.036 32.500 -0.032 0.000 0.718 226 K HN 0.179 nan 8.250 nan 0.000 0.438 227 G N 1.040 109.877 108.800 0.061 0.000 2.408 227 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 227 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 227 G C 1.522 176.509 174.900 0.146 0.000 1.150 227 G CA 0.576 45.729 45.100 0.089 0.000 0.776 227 G HN 0.268 nan 8.290 nan 0.000 0.542 228 Y N 2.328 122.655 120.300 0.045 0.000 2.165 228 Y HA -0.086 4.464 4.550 -0.000 0.000 0.286 228 Y C 2.611 178.522 175.900 0.018 0.000 1.155 228 Y CA 1.329 59.481 58.100 0.087 0.000 1.164 228 Y CB -0.827 37.725 38.460 0.152 0.000 0.978 228 Y HN 0.093 nan 8.280 nan 0.000 0.513 229 G N 1.150 109.895 108.800 -0.091 0.000 2.418 229 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 229 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 229 G C 1.086 175.887 174.900 -0.164 0.000 1.158 229 G CA 0.611 45.572 45.100 -0.233 0.000 0.771 229 G HN 0.341 nan 8.290 nan 0.000 0.545 235 D N 1.427 121.784 120.400 -0.071 0.000 2.144 235 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 235 D C 1.996 178.328 176.300 0.053 0.000 0.978 235 D CA 1.578 55.609 54.000 0.052 0.000 0.833 235 D CB 0.387 41.303 40.800 0.194 0.000 0.961 235 D HN 0.138 nan 8.370 nan 0.000 0.470 236 V N 0.299 120.209 119.914 -0.007 0.000 2.379 236 V HA -0.154 3.965 4.120 -0.000 0.000 0.245 236 V C 2.478 178.546 176.094 -0.045 0.000 1.044 236 V CA 1.105 63.381 62.300 -0.039 0.000 1.036 236 V CB -0.363 31.426 31.823 -0.056 0.000 0.664 236 V HN 0.324 nan 8.190 nan 0.000 0.453 237 L N 0.549 121.748 121.223 -0.041 0.000 2.156 237 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 237 L C 2.315 179.160 176.870 -0.043 0.000 1.095 237 L CA 1.690 56.505 54.840 -0.041 0.000 0.770 237 L CB -0.368 41.669 42.059 -0.037 0.000 0.914 237 L HN 0.545 nan 8.230 nan 0.000 0.439 238 S N -2.189 113.491 115.700 -0.033 0.000 2.523 238 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 238 S C 1.322 175.913 174.600 -0.015 0.000 0.996 238 S CA 0.180 58.354 58.200 -0.042 0.000 0.921 238 S CB 0.860 64.033 63.200 -0.046 0.000 0.829 238 S HN 0.324 nan 8.310 nan 0.000 0.495 239 G N 1.342 110.151 108.800 0.016 0.000 2.766 239 G HA2 0.206 4.166 3.960 -0.000 0.000 0.201 239 G HA3 0.206 4.166 3.960 -0.000 0.000 0.201 239 G C 1.066 175.991 174.900 0.041 0.000 1.177 239 G CA 0.536 45.674 45.100 0.063 0.000 0.773 239 G HN 0.280 nan 8.290 nan 0.000 0.648 240 V N 1.542 121.435 119.914 -0.034 0.000 2.343 240 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 240 V C 2.689 178.722 176.094 -0.102 0.000 1.051 240 V CA 1.688 63.881 62.300 -0.179 0.000 1.036 240 V CB -0.512 31.115 31.823 -0.325 0.000 0.654 240 V HN 0.279 nan 8.190 nan 0.000 0.451 241 L N -0.217 120.963 121.223 -0.072 0.000 2.131 241 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 241 L C 1.923 178.771 176.870 -0.037 0.000 1.092 241 L CA 1.904 56.711 54.840 -0.054 0.000 0.759 241 L CB -0.403 41.627 42.059 -0.049 0.000 0.903 241 L HN 0.256 nan 8.230 nan 0.000 0.435 242 L N -0.717 120.488 121.223 -0.030 0.000 2.592 242 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 242 L C 1.407 178.280 176.870 0.005 0.000 1.127 242 L CA 0.437 55.262 54.840 -0.025 0.000 0.884 242 L CB -0.822 41.211 42.059 -0.044 0.000 1.065 242 L HN 0.482 nan 8.230 nan 0.000 0.457 243 G N 1.049 109.857 108.800 0.013 0.000 2.198 243 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 243 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 243 G C 0.105 175.053 174.900 0.079 0.000 1.025 243 G CA 0.157 45.282 45.100 0.043 0.000 0.769 243 G HN 0.266 nan 8.290 nan 0.000 0.507 244 L N -0.420 120.857 121.223 0.090 0.000 2.400 244 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 244 L C -1.623 175.355 176.870 0.180 0.000 1.061 244 L CA -2.546 52.355 54.840 0.100 0.000 0.799 244 L CB 0.863 42.959 42.059 0.062 0.000 1.240 244 L HN -0.140 nan 8.230 nan 0.000 0.461 245 P HA 0.050 nan 4.420 nan 0.000 0.267 245 P C -1.285 176.092 177.300 0.128 0.000 1.200 245 P CA 0.310 63.444 63.100 0.055 0.000 0.772 245 P CB 0.300 31.980 31.700 -0.035 0.000 0.855 246 F N -0.852 119.088 119.950 -0.018 0.000 2.643 246 F HA 0.776 5.303 4.527 -0.000 0.000 0.314 246 F C 0.864 176.617 175.800 -0.077 0.000 1.096 246 F CA -0.372 57.630 58.000 0.004 0.000 0.953 246 F CB 0.574 39.613 39.000 0.065 0.000 1.345 246 F HN 0.665 nan 8.300 nan 0.000 0.468 247 G N 2.228 111.091 108.800 0.104 0.000 2.611 247 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.301 247 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.301 247 G C 0.861 175.317 174.900 -0.741 0.000 1.233 247 G CA 1.167 46.009 45.100 -0.431 0.000 0.993 247 G HN 1.392 nan 8.290 nan 0.000 0.553 248 R N 0.787 120.538 120.500 -1.249 0.000 2.293 248 R HA 0.077 4.417 4.340 -0.000 0.000 0.219 248 R C 2.182 178.218 176.300 -0.440 0.000 1.091 248 R CA 2.033 57.702 56.100 -0.719 0.000 1.004 248 R CB -0.334 29.601 30.300 -0.609 0.000 0.865 248 R HN 0.646 nan 8.270 nan 0.000 0.469 249 Q N 0.854 120.375 119.800 -0.465 0.000 2.451 249 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 249 Q C -0.059 175.807 176.000 -0.224 0.000 0.947 249 Q CA 0.088 55.692 55.803 -0.331 0.000 0.937 249 Q CB 0.560 29.058 28.738 -0.399 0.000 1.025 249 Q HN 0.108 nan 8.270 nan 0.000 0.511 250 V N 2.327 122.117 119.914 -0.207 0.000 2.740 250 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 250 V C 0.631 176.656 176.094 -0.114 0.000 1.054 250 V CA -0.169 62.060 62.300 -0.119 0.000 1.106 250 V CB 1.085 32.863 31.823 -0.076 0.000 0.957 250 V HN 0.310 nan 8.190 nan 0.000 0.486 251 S N 4.073 119.724 115.700 -0.082 0.000 2.585 251 S HA 0.420 4.890 4.470 -0.000 0.000 0.273 251 S C 0.101 174.645 174.600 -0.093 0.000 1.339 251 S CA -0.652 57.502 58.200 -0.076 0.000 1.028 251 S CB 1.105 64.276 63.200 -0.049 0.000 0.906 251 S HN 0.678 nan 8.310 nan 0.000 0.528 255 D N 1.317 121.768 120.400 0.086 0.000 2.144 255 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 255 D C 0.255 176.599 176.300 0.072 0.000 0.978 255 D CA 2.110 56.144 54.000 0.058 0.000 0.833 255 D CB 0.394 41.198 40.800 0.007 0.000 0.961 255 D HN 0.350 nan 8.370 nan 0.000 0.470 256 D N -1.305 119.140 120.400 0.075 0.000 2.192 256 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 256 D C 0.336 176.669 176.300 0.055 0.000 1.281 256 D CA -0.225 53.828 54.000 0.089 0.000 0.895 256 D CB 0.048 40.896 40.800 0.080 0.000 1.643 256 D HN -0.150 nan 8.370 nan 0.000 0.510 257 L N 2.719 123.953 121.223 0.020 0.000 2.549 257 L HA 0.020 4.360 4.340 -0.000 0.000 0.229 257 L C 1.709 178.430 176.870 -0.249 0.000 1.158 257 L CA 0.569 55.335 54.840 -0.125 0.000 0.842 257 L CB -0.234 41.703 42.059 -0.203 0.000 0.952 257 L HN 0.487 nan 8.230 nan 0.000 0.452 258 H N -0.383 118.677 119.070 -0.016 0.000 2.563 258 H HA 0.342 4.898 4.556 -0.000 0.000 0.264 258 H C 0.782 176.099 175.328 -0.018 0.000 0.957 258 H CA 0.440 56.477 56.048 -0.018 0.000 1.173 258 H CB 0.539 30.296 29.762 -0.008 0.000 1.420 258 H HN 0.304 nan 8.280 nan 0.000 0.551 259 A N 0.730 123.587 122.820 0.061 0.000 2.337 259 A HA 0.557 4.877 4.320 -0.000 0.000 0.329 259 A C 0.618 178.201 177.584 -0.001 0.000 1.146 259 A CA -0.228 51.828 52.037 0.030 0.000 0.800 259 A CB 0.843 19.863 19.000 0.033 0.000 1.220 259 A HN 0.240 nan 8.150 nan 0.000 0.472 260 G N 0.762 109.557 108.800 -0.008 0.000 2.353 260 G HA2 0.277 4.237 3.960 -0.000 0.000 0.239 260 G HA3 0.277 4.237 3.960 -0.000 0.000 0.239 260 G C 0.713 175.606 174.900 -0.012 0.000 1.295 260 G CA -0.430 44.660 45.100 -0.017 0.000 0.884 260 G HN 0.695 nan 8.290 nan 0.000 0.537 261 R N 1.686 122.180 120.500 -0.010 0.000 2.127 261 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 261 R C 1.018 177.313 176.300 -0.008 0.000 1.134 261 R CA 0.742 56.840 56.100 -0.004 0.000 0.975 261 R CB -0.498 29.811 30.300 0.014 0.000 0.865 261 R HN 0.783 nan 8.270 nan 0.000 0.447 262 N N 0.059 118.754 118.700 -0.008 0.000 2.741 262 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 262 N C -0.565 174.943 175.510 -0.003 0.000 1.115 262 N CA 0.706 53.753 53.050 -0.005 0.000 0.724 262 N CB -1.553 36.932 38.487 -0.003 0.000 1.090 262 N HN 0.222 nan 8.380 nan 0.000 0.558 263 L N 0.114 121.334 121.223 -0.005 0.000 2.436 263 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 263 L C 1.471 178.325 176.870 -0.026 0.000 1.168 263 L CA -0.059 54.777 54.840 -0.006 0.000 0.815 263 L CB 0.831 42.892 42.059 0.004 0.000 1.109 263 L HN 0.125 nan 8.230 nan 0.000 0.462 264 G N 0.805 109.587 108.800 -0.030 0.000 2.498 264 G HA2 0.607 4.567 3.960 -0.000 0.000 0.312 264 G HA3 0.607 4.567 3.960 -0.000 0.000 0.312 264 G C -1.692 173.151 174.900 -0.095 0.000 1.230 264 G CA -0.295 44.767 45.100 -0.064 0.000 0.968 264 G HN 0.533 nan 8.290 nan 0.000 0.481 265 Q N -0.363 119.338 119.800 -0.165 0.000 2.377 265 Q HA 0.636 4.976 4.340 -0.000 0.000 0.279 265 Q C -2.143 173.676 176.000 -0.302 0.000 1.049 265 Q CA -0.786 54.878 55.803 -0.231 0.000 0.825 265 Q CB 2.673 31.212 28.738 -0.331 0.000 1.401 265 Q HN 0.496 nan 8.270 nan 0.000 0.404 266 L N 2.779 123.841 121.223 -0.268 0.000 2.365 266 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 266 L C -1.637 175.101 176.870 -0.220 0.000 1.000 266 L CA -0.284 54.415 54.840 -0.234 0.000 0.819 266 L CB 1.700 43.698 42.059 -0.102 0.000 1.284 266 L HN 0.714 nan 8.230 nan 0.000 0.418 267 H N 5.883 124.929 119.070 -0.041 0.000 2.489 267 H HA 0.565 5.121 4.556 -0.000 0.000 0.343 267 H C -0.866 174.454 175.328 -0.013 0.000 1.086 267 H CA -0.467 55.568 56.048 -0.021 0.000 1.198 267 H CB 1.960 31.707 29.762 -0.026 0.000 1.490 267 H HN 0.512 nan 8.280 nan 0.000 0.504 268 I N 3.126 123.775 120.570 0.133 0.000 2.447 268 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 268 I C -0.468 175.665 176.117 0.027 0.000 1.023 268 I CA -0.831 60.504 61.300 0.059 0.000 1.083 268 I CB 1.992 40.021 38.000 0.049 0.000 1.245 268 I HN 0.115 nan 8.210 nan 0.000 0.434 269 V N 7.412 127.311 119.914 -0.025 0.000 2.540 269 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 269 V C -0.251 175.749 176.094 -0.156 0.000 1.035 269 V CA -0.489 61.767 62.300 -0.074 0.000 0.873 269 V CB 2.255 34.028 31.823 -0.083 0.000 0.992 269 V HN 0.477 nan 8.190 nan 0.000 0.428 270 I N 3.970 124.441 120.570 -0.165 0.000 2.418 270 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 270 I C -0.239 175.705 176.117 -0.289 0.000 1.008 270 I CA -0.460 60.710 61.300 -0.217 0.000 1.104 270 I CB 1.905 39.785 38.000 -0.199 0.000 1.264 270 I HN 0.525 nan 8.210 nan 0.000 0.438 271 N N 8.466 126.903 118.700 -0.439 0.000 2.406 271 N HA 0.249 4.989 4.740 -0.000 0.000 0.251 271 N C -1.978 173.528 175.510 -0.005 0.000 1.069 271 N CA -2.100 50.669 53.050 -0.468 0.000 0.947 271 N CB 1.580 39.584 38.487 -0.805 0.000 1.111 271 N HN 0.227 nan 8.380 nan 0.000 0.497 272 P HA -0.091 nan 4.420 nan 0.000 0.216 272 P C 0.601 177.987 177.300 0.143 0.000 1.150 272 P CA 1.365 64.401 63.100 -0.106 0.000 0.843 272 P CB 0.207 31.581 31.700 -0.543 0.000 0.787 273 N N -2.090 116.724 118.700 0.189 0.000 2.443 273 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 273 N C 0.616 176.211 175.510 0.142 0.000 1.037 273 N CA 0.341 53.490 53.050 0.164 0.000 0.896 273 N CB -0.346 38.229 38.487 0.146 0.000 0.959 273 N HN 0.091 nan 8.380 nan 0.000 0.442 274 F N -1.378 118.542 119.950 -0.050 0.000 2.732 274 F HA 0.198 4.725 4.527 -0.000 0.000 0.303 274 F C 0.379 175.842 175.800 -0.562 0.000 1.110 274 F CA 0.266 58.102 58.000 -0.273 0.000 1.355 274 F CB 0.204 38.991 39.000 -0.356 0.000 1.081 274 F HN 0.020 nan 8.300 nan 0.000 0.565 275 F N -1.911 118.099 119.950 0.100 0.000 2.729 275 F HA 0.213 4.740 4.527 -0.000 0.000 0.304 275 F C 0.887 176.719 175.800 0.054 0.000 1.008 275 F CA 0.235 58.271 58.000 0.061 0.000 1.188 275 F CB 0.054 39.080 39.000 0.043 0.000 0.980 275 F HN -0.184 nan 8.300 nan 0.000 0.627 276 S N -1.619 114.216 115.700 0.224 0.000 2.655 276 S HA 0.324 4.794 4.470 -0.000 0.000 0.266 276 S C -0.590 174.089 174.600 0.132 0.000 1.149 276 S CA -0.777 57.520 58.200 0.162 0.000 0.818 276 S CB 0.838 64.160 63.200 0.204 0.000 1.130 276 S HN 0.029 nan 8.310 nan 0.000 0.476 277 S N 0.981 116.750 115.700 0.115 0.000 2.546 277 S HA 0.231 4.701 4.470 -0.000 0.000 0.290 277 S C 1.442 176.119 174.600 0.130 0.000 1.262 277 S CA 0.196 58.450 58.200 0.091 0.000 1.083 277 S CB 0.033 63.272 63.200 0.065 0.000 0.859 277 S HN 1.580 nan 8.310 nan 0.000 0.495 278 S N 3.927 119.691 115.700 0.107 0.000 2.428 278 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 278 S C 1.565 176.253 174.600 0.147 0.000 1.014 278 S CA 0.756 59.036 58.200 0.135 0.000 0.957 278 S CB -0.398 62.859 63.200 0.094 0.000 0.784 278 S HN 0.876 nan 8.310 nan 0.000 0.499 279 E N 1.989 122.234 120.200 0.076 0.000 2.106 279 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 279 E C 2.108 178.698 176.600 -0.018 0.000 0.984 279 E CA 0.772 57.190 56.400 0.030 0.000 0.806 279 E CB -0.790 28.914 29.700 0.006 0.000 0.750 279 E HN 0.542 nan 8.360 nan 0.000 0.458 280 L N -0.239 120.970 121.223 -0.024 0.000 2.240 280 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 280 L C 2.436 179.170 176.870 -0.228 0.000 1.106 280 L CA 0.462 55.178 54.840 -0.208 0.000 0.793 280 L CB -0.278 41.710 42.059 -0.118 0.000 0.927 280 L HN -0.005 nan 8.230 nan 0.000 0.446 281 F N 1.000 120.907 119.950 -0.072 0.000 2.134 281 F HA -0.201 4.326 4.527 0.000 0.000 0.299 281 F C 2.610 178.403 175.800 -0.012 0.000 1.097 281 F CA 1.488 59.504 58.000 0.026 0.000 1.264 281 F CB -0.039 39.003 39.000 0.070 0.000 1.001 281 F HN -0.129 nan 8.300 nan 0.000 0.479 282 R N -0.162 120.409 120.500 0.119 0.000 2.092 282 R HA -0.133 4.206 4.340 -0.000 0.000 0.231 282 R C 2.282 178.522 176.300 -0.100 0.000 1.119 282 R CA 1.423 57.535 56.100 0.020 0.000 0.970 282 R CB -0.568 29.775 30.300 0.071 0.000 0.864 282 R HN 0.442 nan 8.270 nan 0.000 0.440 283 Q N -0.158 119.550 119.800 -0.154 0.000 2.084 283 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 283 Q C 1.684 177.601 176.000 -0.139 0.000 0.978 283 Q CA 1.659 57.353 55.803 -0.182 0.000 0.844 283 Q CB -0.029 28.535 28.738 -0.290 0.000 0.898 283 Q HN 0.635 nan 8.270 nan 0.000 0.426 284 H N -0.931 118.062 119.070 -0.128 0.000 2.462 284 H HA -0.079 4.477 4.556 -0.000 0.000 0.292 284 H C 1.790 176.981 175.328 -0.228 0.000 1.049 284 H CA 0.214 56.163 56.048 -0.164 0.000 1.334 284 H CB 0.375 30.035 29.762 -0.169 0.000 1.404 284 H HN 0.102 nan 8.280 nan 0.000 0.544 285 L N 0.188 121.291 121.223 -0.200 0.000 2.056 285 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 285 L C 2.324 179.093 176.870 -0.169 0.000 1.078 285 L CA 1.356 56.054 54.840 -0.236 0.000 0.749 285 L CB -0.382 41.504 42.059 -0.289 0.000 0.901 285 L HN 0.102 nan 8.230 nan 0.000 0.433 286 S N -1.167 114.454 115.700 -0.133 0.000 2.382 286 S HA -0.253 4.217 4.470 -0.000 0.000 0.228 286 S C 1.839 176.386 174.600 -0.089 0.000 1.027 286 S CA 1.289 59.419 58.200 -0.116 0.000 0.991 286 S CB -0.241 62.913 63.200 -0.078 0.000 0.823 286 S HN 0.536 nan 8.310 nan 0.000 0.469 287 Q N 1.043 120.812 119.800 -0.052 0.000 2.050 287 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 287 Q C 0.631 176.604 176.000 -0.045 0.000 0.980 287 Q CA 1.119 56.908 55.803 -0.023 0.000 0.840 287 Q CB -0.424 28.331 28.738 0.028 0.000 0.898 287 Q HN 0.369 nan 8.270 nan 0.000 0.424 291 E N 1.364 121.572 120.200 0.012 0.000 2.110 291 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 291 E C 1.779 178.391 176.600 0.021 0.000 0.988 291 E CA 1.483 57.888 56.400 0.008 0.000 0.804 291 E CB 0.074 29.767 29.700 -0.012 0.000 0.745 291 E HN 0.299 nan 8.360 nan 0.000 0.458 292 L N 0.868 122.117 121.223 0.045 0.000 2.046 292 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 292 L C 2.009 178.922 176.870 0.073 0.000 1.077 292 L CA 1.257 56.135 54.840 0.064 0.000 0.747 292 L CB -0.483 41.650 42.059 0.123 0.000 0.896 292 L HN 0.162 nan 8.230 nan 0.000 0.432 293 N N -0.264 118.509 118.700 0.121 0.000 2.289 293 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 293 N C 1.687 177.214 175.510 0.028 0.000 1.016 293 N CA 0.828 53.932 53.050 0.089 0.000 0.872 293 N CB -0.073 38.500 38.487 0.144 0.000 0.973 293 N HN 0.319 nan 8.380 nan 0.000 0.433 294 A N 0.649 123.485 122.820 0.026 0.000 2.169 294 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 294 A C 0.838 178.417 177.584 -0.008 0.000 1.153 294 A CA -0.060 51.982 52.037 0.007 0.000 0.756 294 A CB -0.107 18.899 19.000 0.010 0.000 0.813 294 A HN 0.127 nan 8.150 nan 0.000 0.471 295 I N 1.609 122.171 120.570 -0.014 0.000 2.648 295 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 295 I C 0.363 176.459 176.117 -0.035 0.000 1.153 295 I CA 0.006 61.290 61.300 -0.027 0.000 1.426 295 I CB 0.805 38.784 38.000 -0.035 0.000 1.381 295 I HN 0.021 nan 8.210 nan 0.000 0.571 296 T N 8.254 122.791 114.554 -0.029 0.000 2.871 296 T HA 0.079 4.429 4.350 -0.000 0.000 0.296 296 T C -1.998 172.681 174.700 -0.034 0.000 0.998 296 T CA -0.613 61.472 62.100 -0.025 0.000 1.162 296 T CB -0.177 68.681 68.868 -0.016 0.000 0.947 296 T HN 0.428 nan 8.240 nan 0.000 0.536 297 P HA 0.404 nan 4.420 nan 0.000 0.278 297 P C -0.501 176.817 177.300 0.030 0.000 1.238 297 P CA -0.621 62.469 63.100 -0.016 0.000 0.794 297 P CB 0.675 32.384 31.700 0.016 0.000 0.955 298 A N 4.516 127.360 122.820 0.041 0.000 2.327 298 A HA 0.429 4.749 4.320 -0.000 0.000 0.255 298 A C -2.081 175.638 177.584 0.226 0.000 1.099 298 A CA -1.374 50.731 52.037 0.112 0.000 0.801 298 A CB -1.518 17.537 19.000 0.093 0.000 1.062 298 A HN 0.412 nan 8.150 nan 0.000 0.496 299 P HA 0.294 nan 4.420 nan 0.000 0.262 299 P C 0.786 178.144 177.300 0.096 0.000 1.199 299 P CA 1.948 65.112 63.100 0.106 0.000 0.763 299 P CB 0.538 32.279 31.700 0.067 0.000 0.790 300 G N 1.874 110.670 108.800 -0.008 0.000 2.201 300 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.212 300 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.212 300 G C -0.176 174.473 174.900 -0.417 0.000 0.994 300 G CA -0.631 44.328 45.100 -0.235 0.000 0.644 300 G HN 0.397 nan 8.290 nan 0.000 0.508 301 F N 0.112 120.046 119.950 -0.027 0.000 2.522 301 F HA 0.641 5.168 4.527 -0.000 0.000 0.324 301 F C 0.951 176.712 175.800 -0.065 0.000 1.077 301 F CA -0.626 57.346 58.000 -0.046 0.000 0.944 301 F CB 1.841 40.809 39.000 -0.053 0.000 1.175 301 F HN -0.037 nan 8.300 nan 0.000 0.468 302 N N 0.327 119.079 118.700 0.088 0.000 2.336 302 N HA -0.020 4.720 4.740 -0.000 0.000 0.177 302 N C -0.269 175.214 175.510 -0.046 0.000 1.018 302 N CA 0.755 53.807 53.050 0.003 0.000 0.878 302 N CB 0.376 38.851 38.487 -0.021 0.000 0.997 302 N HN 0.658 nan 8.380 nan 0.000 0.433 303 Q N -0.783 118.946 119.800 -0.119 0.000 2.630 303 Q HA 0.294 4.634 4.340 -0.000 0.000 0.295 303 Q C -1.847 173.966 176.000 -0.311 0.000 0.944 303 Q CA -0.747 54.924 55.803 -0.221 0.000 0.766 303 Q CB 1.601 30.146 28.738 -0.323 0.000 1.471 303 Q HN -0.114 nan 8.270 nan 0.000 0.416 304 V N 2.497 122.259 119.914 -0.254 0.000 2.383 304 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 304 V C -0.878 175.107 176.094 -0.182 0.000 1.036 304 V CA -0.245 61.927 62.300 -0.214 0.000 0.889 304 V CB 0.615 32.365 31.823 -0.122 0.000 0.985 304 V HN 0.598 nan 8.190 nan 0.000 0.459 305 Y N 3.806 124.057 120.300 -0.082 0.000 2.387 305 Y HA 0.515 5.065 4.550 -0.000 0.000 0.330 305 Y C 0.294 176.129 175.900 -0.109 0.000 1.133 305 Y CA -1.122 56.886 58.100 -0.153 0.000 1.152 305 Y CB 1.512 39.867 38.460 -0.174 0.000 1.215 305 Y HN 0.723 nan 8.280 nan 0.000 0.466 306 Y N 0.725 121.129 120.300 0.173 0.000 2.300 306 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 306 Y C -2.683 173.258 175.900 0.069 0.000 1.270 306 Y CA -4.201 53.943 58.100 0.072 0.000 1.352 306 Y CB -0.756 37.731 38.460 0.046 0.000 1.286 306 Y HN 0.352 nan 8.280 nan 0.000 0.536 307 P HA 0.071 nan 4.420 nan 0.000 0.260 307 P C 0.893 178.355 177.300 0.270 0.000 1.172 307 P CA 2.112 65.328 63.100 0.192 0.000 0.760 307 P CB 0.404 32.140 31.700 0.059 0.000 0.773 308 G N 2.480 111.380 108.800 0.167 0.000 2.253 308 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.251 308 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.251 308 G C 1.229 176.092 174.900 -0.061 0.000 0.998 308 G CA 0.484 45.647 45.100 0.105 0.000 0.621 308 G HN 0.565 nan 8.290 nan 0.000 0.524 309 Q N 0.739 120.378 119.800 -0.268 0.000 2.152 309 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 309 Q C 2.389 178.056 176.000 -0.555 0.000 0.985 309 Q CA 2.364 57.812 55.803 -0.592 0.000 0.863 309 Q CB -0.245 27.727 28.738 -1.278 0.000 0.904 309 Q HN 0.780 nan 8.270 nan 0.000 0.422 310 D N -0.426 119.635 120.400 -0.565 0.000 2.117 310 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 310 D C 1.561 177.693 176.300 -0.280 0.000 0.987 310 D CA 1.389 55.080 54.000 -0.515 0.000 0.829 310 D CB -0.462 40.131 40.800 -0.346 0.000 0.961 310 D HN 0.420 nan 8.370 nan 0.000 0.460 311 Q N 0.107 119.787 119.800 -0.200 0.000 2.167 311 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 311 Q C 1.656 177.563 176.000 -0.154 0.000 0.970 311 Q CA 1.225 56.931 55.803 -0.161 0.000 0.855 311 Q CB 0.101 28.761 28.738 -0.131 0.000 0.911 311 Q HN 0.320 nan 8.270 nan 0.000 0.438 312 D N 0.653 120.971 120.400 -0.137 0.000 2.144 312 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 312 D C 1.738 177.974 176.300 -0.106 0.000 0.984 312 D CA 0.929 54.875 54.000 -0.090 0.000 0.834 312 D CB -0.044 40.737 40.800 -0.032 0.000 0.955 312 D HN 0.248 nan 8.370 nan 0.000 0.465 313 I N 0.790 121.263 120.570 -0.160 0.000 2.252 313 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 313 I C 2.231 178.293 176.117 -0.092 0.000 1.102 313 I CA 1.085 62.307 61.300 -0.130 0.000 1.385 313 I CB 0.043 37.926 38.000 -0.194 0.000 1.064 313 I HN -0.083 nan 8.210 nan 0.000 0.414 314 K N 0.039 120.375 120.400 -0.108 0.000 2.148 314 K HA -0.229 4.091 4.320 -0.000 0.000 0.204 314 K C 2.091 178.645 176.600 -0.077 0.000 1.050 314 K CA 1.079 57.317 56.287 -0.082 0.000 0.942 314 K CB -0.159 32.281 32.500 -0.101 0.000 0.724 314 K HN 0.357 nan 8.250 nan 0.000 0.446 315 Q N 1.052 120.793 119.800 -0.099 0.000 2.084 315 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 315 Q C 2.174 178.147 176.000 -0.045 0.000 0.978 315 Q CA 1.486 57.235 55.803 -0.089 0.000 0.844 315 Q CB 0.050 28.723 28.738 -0.108 0.000 0.898 315 Q HN 0.040 nan 8.270 nan 0.000 0.426 316 R N 0.935 121.413 120.500 -0.037 0.000 2.081 316 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 316 R C 1.965 178.258 176.300 -0.011 0.000 1.131 316 R CA 1.986 58.076 56.100 -0.017 0.000 0.960 316 R CB -0.301 29.991 30.300 -0.014 0.000 0.856 316 R HN 0.124 nan 8.270 nan 0.000 0.436 317 K N -0.554 119.837 120.400 -0.014 0.000 2.097 317 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 317 K C 1.851 178.452 176.600 0.002 0.000 1.049 317 K CA 1.351 57.636 56.287 -0.004 0.000 0.933 317 K CB -0.186 32.311 32.500 -0.005 0.000 0.717 317 K HN 0.305 nan 8.250 nan 0.000 0.442 318 A N 0.838 123.658 122.820 -0.002 0.000 1.930 318 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 318 A C 2.239 179.832 177.584 0.014 0.000 1.175 318 A CA 1.662 53.705 52.037 0.011 0.000 0.627 318 A CB -0.576 18.428 19.000 0.006 0.000 0.815 318 A HN 0.400 nan 8.150 nan 0.000 0.443 319 A N -0.345 122.480 122.820 0.008 0.000 2.019 319 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 319 A C 2.048 179.639 177.584 0.013 0.000 1.164 319 A CA 2.113 54.157 52.037 0.012 0.000 0.644 319 A CB -0.655 18.350 19.000 0.008 0.000 0.805 319 A HN 1.169 nan 8.150 nan 0.000 0.449 320 V N -4.803 115.117 119.914 0.010 0.000 3.570 320 V HA 0.263 4.383 4.120 -0.000 0.000 0.257 320 V C 1.294 177.395 176.094 0.010 0.000 1.272 320 V CA 0.990 63.296 62.300 0.010 0.000 1.079 320 V CB -0.017 31.811 31.823 0.008 0.000 0.829 320 V HN 0.393 nan 8.190 nan 0.000 0.454 321 E N 1.012 121.219 120.200 0.011 0.000 2.473 321 E HA 0.502 4.852 4.350 -0.000 0.000 0.204 321 E C 1.058 177.666 176.600 0.013 0.000 0.994 321 E CA 0.567 56.973 56.400 0.010 0.000 0.945 321 E CB 1.018 30.723 29.700 0.009 0.000 0.990 321 E HN 0.831 nan 8.360 nan 0.000 0.493 322 G N 1.161 109.972 108.800 0.019 0.000 2.661 322 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.685 322 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.685 322 G C -0.749 174.171 174.900 0.033 0.000 1.298 322 G CA -0.830 44.285 45.100 0.026 0.000 0.855 322 G HN 0.071 nan 8.290 nan 0.000 0.560 323 I N 0.913 121.511 120.570 0.046 0.000 2.412 323 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 323 I C 0.623 176.769 176.117 0.049 0.000 0.987 323 I CA -0.718 60.621 61.300 0.064 0.000 1.180 323 I CB 1.739 39.794 38.000 0.091 0.000 1.340 323 I HN 0.756 nan 8.210 nan 0.000 0.455 324 E N 7.393 127.621 120.200 0.048 0.000 2.180 324 E HA 0.411 4.761 4.350 -0.000 0.000 0.283 324 E C -0.827 175.749 176.600 -0.040 0.000 1.061 324 E CA -0.266 56.131 56.400 -0.005 0.000 0.861 324 E CB 1.553 31.242 29.700 -0.019 0.000 1.056 324 E HN 0.541 nan 8.360 nan 0.000 0.407 325 I N 4.259 124.812 120.570 -0.029 0.000 2.465 325 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 325 I C -0.717 175.392 176.117 -0.013 0.000 1.014 325 I CA -1.479 59.815 61.300 -0.009 0.000 1.093 325 I CB 1.555 39.603 38.000 0.081 0.000 1.267 325 I HN 0.475 nan 8.210 nan 0.000 0.431 326 V N 7.194 127.095 119.914 -0.021 0.000 2.694 326 V HA -0.060 4.060 4.120 -0.000 0.000 0.306 326 V C 0.852 176.980 176.094 0.057 0.000 1.054 326 V CA 0.223 62.521 62.300 -0.003 0.000 1.161 326 V CB 0.483 32.302 31.823 -0.007 0.000 0.916 326 V HN 0.793 nan 8.190 nan 0.000 0.490 327 D N 2.035 122.463 120.400 0.048 0.000 2.133 327 D HA -0.162 4.477 4.640 -0.000 0.000 0.195 327 D C 1.702 178.088 176.300 0.143 0.000 0.997 327 D CA 1.721 55.777 54.000 0.094 0.000 0.840 327 D CB -0.098 40.734 40.800 0.054 0.000 0.947 327 D HN 0.705 nan 8.370 nan 0.000 0.452 328 D N 0.014 120.473 120.400 0.098 0.000 2.144 328 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 328 D C 2.299 178.683 176.300 0.141 0.000 0.984 328 D CA 0.525 54.586 54.000 0.102 0.000 0.834 328 D CB -0.070 40.766 40.800 0.060 0.000 0.955 328 D HN 0.312 nan 8.370 nan 0.000 0.465 329 I N 0.096 120.747 120.570 0.134 0.000 2.202 329 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 329 I C 2.491 178.734 176.117 0.210 0.000 1.091 329 I CA 0.846 62.246 61.300 0.167 0.000 1.368 329 I CB -0.379 37.693 38.000 0.120 0.000 1.058 329 I HN -0.050 nan 8.210 nan 0.000 0.410 330 Y N 1.999 122.346 120.300 0.079 0.000 2.128 330 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 330 Y C 2.796 178.729 175.900 0.054 0.000 1.154 330 Y CA 1.673 59.808 58.100 0.058 0.000 1.149 330 Y CB -0.232 38.249 38.460 0.034 0.000 0.976 330 Y HN 0.128 nan 8.280 nan 0.000 0.505 331 Q N -0.669 119.222 119.800 0.151 0.000 2.077 331 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 331 Q C 2.196 178.186 176.000 -0.017 0.000 0.989 331 Q CA 2.241 58.079 55.803 0.057 0.000 0.853 331 Q CB -1.228 27.580 28.738 0.118 0.000 0.907 331 Q HN 0.762 nan 8.270 nan 0.000 0.418 332 Y N 1.020 121.298 120.300 -0.038 0.000 2.181 332 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 332 Y C 2.058 177.913 175.900 -0.074 0.000 1.146 332 Y CA 1.250 59.328 58.100 -0.037 0.000 1.164 332 Y CB -0.404 38.055 38.460 -0.002 0.000 0.982 332 Y HN 0.014 nan 8.280 nan 0.000 0.515 333 L N 0.504 121.527 121.223 -0.332 0.000 2.046 333 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 333 L C 2.516 179.139 176.870 -0.410 0.000 1.077 333 L CA 1.751 56.347 54.840 -0.408 0.000 0.747 333 L CB -0.645 41.289 42.059 -0.209 0.000 0.896 333 L HN 0.466 nan 8.230 nan 0.000 0.432 334 I N -2.879 117.430 120.570 -0.436 0.000 3.251 334 I HA 0.039 4.209 4.170 -0.000 0.000 0.277 334 I C 1.572 177.541 176.117 -0.246 0.000 1.268 334 I CA -0.029 61.059 61.300 -0.354 0.000 1.449 334 I CB -0.233 37.514 38.000 -0.423 0.000 1.083 334 I HN 0.188 nan 8.210 nan 0.000 0.464 335 S N 0.883 116.427 115.700 -0.261 0.000 2.661 335 S HA 0.149 4.619 4.470 -0.000 0.000 0.265 335 S C 0.385 174.863 174.600 -0.203 0.000 1.225 335 S CA -0.019 58.070 58.200 -0.186 0.000 0.986 335 S CB 1.511 64.627 63.200 -0.140 0.000 1.008 335 S HN 0.271 nan 8.310 nan 0.000 0.565 336 D N 0.411 120.729 120.400 -0.137 0.000 2.346 336 D HA 0.354 4.994 4.640 -0.000 0.000 0.206 336 D C 0.681 176.912 176.300 -0.115 0.000 1.001 336 D CA 0.621 54.549 54.000 -0.119 0.000 0.871 336 D CB -0.047 40.706 40.800 -0.078 0.000 0.943 336 D HN 0.797 nan 8.370 nan 0.000 0.518 337 A N 0.512 123.270 122.820 -0.104 0.000 2.511 337 A HA 0.101 4.421 4.320 -0.000 0.000 0.242 337 A C 1.157 178.739 177.584 -0.002 0.000 1.069 337 A CA 0.044 52.051 52.037 -0.050 0.000 0.763 337 A CB 0.235 19.250 19.000 0.026 0.000 1.001 337 A HN 0.238 nan 8.150 nan 0.000 0.498 338 L N 0.844 122.073 121.223 0.011 0.000 2.127 338 L HA 0.109 4.449 4.340 -0.000 0.000 0.203 338 L C 0.100 177.247 176.870 0.461 0.000 1.080 338 L CA 0.964 55.908 54.840 0.174 0.000 0.768 338 L CB -0.252 41.886 42.059 0.130 0.000 0.924 338 L HN 0.914 nan 8.230 nan 0.000 0.444 339 Y N -4.032 116.394 120.300 0.211 0.000 2.409 339 Y HA 0.341 4.891 4.550 -0.000 0.000 0.321 339 Y C -0.133 175.816 175.900 0.083 0.000 1.209 339 Y CA -1.366 56.813 58.100 0.132 0.000 1.086 339 Y CB -0.058 38.430 38.460 0.047 0.000 1.320 339 Y HN -0.203 nan 8.280 nan 0.000 0.440 340 N N 1.282 120.077 118.700 0.159 0.000 2.220 340 N HA 0.011 4.751 4.740 -0.000 0.000 0.193 340 N C 0.158 175.741 175.510 0.122 0.000 1.052 340 N CA 1.497 54.598 53.050 0.086 0.000 0.898 340 N CB -0.412 38.117 38.487 0.070 0.000 1.080 340 N HN 0.815 nan 8.380 nan 0.000 0.467 341 T N -0.801 113.815 114.554 0.104 0.000 2.882 341 T HA 0.370 4.720 4.350 -0.000 0.000 0.287 341 T C 0.529 175.300 174.700 0.117 0.000 0.992 341 T CA -0.720 61.434 62.100 0.090 0.000 1.076 341 T CB 2.007 70.896 68.868 0.035 0.000 0.961 341 T HN 0.083 nan 8.240 nan 0.000 0.490 342 S N 0.000 115.763 115.700 0.105 0.000 2.498 342 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 342 S CA 0.000 58.233 58.200 0.055 0.000 1.107 342 S CB 0.000 63.234 63.200 0.056 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517