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 3haj_1_A DATA FIRST_RESID 17 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCSDLMNCL HERARIEKAY AQQLTEWARR DATA SEQUENCE WRQLVEKGPQ YGTVEKAWMA FMSEAERVSE LHLEVKASLM NDDFEKIKNW DATA SEQUENCE QKEAFHKQMM GGFKETKEAE DGFRKAQKPW AKKLKEVEAA KKAHHAACKE DATA SEQUENCE EKLAISREAN SKADPSLNPE QLKKLQDKIE KCKQDVLKTK EKYEKSLKEL DATA SEQUENCE DQGTPQYMEN MEQVFEQCQQ FEEKRLRFFR EVLLEVQKHL DLSNVAGYKA DATA SEQUENCE IYHDLEQSIR AADAVEDLRW FRANHGPGMA MNWPQF 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.323 176.300 0.038 0.000 2.045 17 D CA 0.000 54.017 54.000 0.027 0.000 0.868 17 D CB 0.000 40.817 40.800 0.029 0.000 0.688 18 S N -0.350 115.392 115.700 0.070 0.000 2.573 18 S HA 0.146 4.617 4.470 0.001 0.000 0.277 18 S C 1.244 175.887 174.600 0.071 0.000 1.346 18 S CA -0.103 58.162 58.200 0.107 0.000 1.034 18 S CB 0.048 63.360 63.200 0.186 0.000 0.879 18 S HN 0.238 nan 8.310 nan 0.000 0.528 19 F N 3.144 123.014 119.950 -0.133 0.000 2.250 19 F HA -0.023 4.505 4.527 0.001 0.000 0.301 19 F C 1.151 176.764 175.800 -0.311 0.000 1.077 19 F CA 1.347 59.157 58.000 -0.317 0.000 1.348 19 F CB -0.319 38.346 39.000 -0.559 0.000 1.040 19 F HN 0.705 nan 8.300 nan 0.000 0.509 20 W N 1.446 122.625 121.300 -0.201 0.000 2.584 20 W HA 0.054 4.715 4.660 0.002 0.000 0.264 20 W C 0.896 177.328 176.519 -0.146 0.000 1.264 20 W CA 0.095 57.284 57.345 -0.261 0.000 1.306 20 W CB -0.405 29.009 29.460 -0.078 0.000 1.110 20 W HN -0.124 nan 8.180 nan 0.000 0.606 21 E N 1.484 121.749 120.200 0.108 0.000 2.392 21 E HA 0.101 4.452 4.350 0.001 0.000 0.264 21 E C 0.404 177.032 176.600 0.047 0.000 1.024 21 E CA -0.267 56.199 56.400 0.109 0.000 0.903 21 E CB 1.240 30.989 29.700 0.081 0.000 0.963 21 E HN -0.083 nan 8.360 nan 0.000 0.432 22 V N 0.890 120.876 119.914 0.119 0.000 2.720 22 V HA 0.212 4.333 4.120 0.001 0.000 0.307 22 V C 1.187 177.299 176.094 0.029 0.000 1.071 22 V CA 0.870 63.248 62.300 0.130 0.000 1.199 22 V CB 0.057 31.980 31.823 0.167 0.000 0.900 22 V HN 0.994 nan 8.190 nan 0.000 0.494 23 G N 4.020 112.835 108.800 0.026 0.000 2.184 23 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 23 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 23 G C 0.563 175.118 174.900 -0.576 0.000 0.975 23 G CA 0.613 45.517 45.100 -0.326 0.000 0.642 23 G HN 0.909 nan 8.290 nan 0.000 0.536 24 N N -0.063 118.409 118.700 -0.380 0.000 2.463 24 N HA 0.072 4.813 4.740 0.001 0.000 0.181 24 N C 1.782 177.081 175.510 -0.351 0.000 1.078 24 N CA 1.227 54.087 53.050 -0.316 0.000 0.902 24 N CB -0.406 37.973 38.487 -0.180 0.000 0.970 24 N HN 0.786 nan 8.380 nan 0.000 0.451 25 Y N 1.334 121.386 120.300 -0.413 0.000 2.483 25 Y HA -0.081 4.470 4.550 0.001 0.000 0.291 25 Y C 1.868 177.570 175.900 -0.330 0.000 1.143 25 Y CA 0.684 58.480 58.100 -0.507 0.000 1.289 25 Y CB -0.686 37.037 38.460 -1.228 0.000 0.983 25 Y HN 0.031 nan 8.280 nan 0.000 0.556 26 K N 1.104 121.055 120.400 -0.749 0.000 2.211 26 K HA -0.278 4.043 4.320 0.001 0.000 0.204 26 K C 2.072 178.599 176.600 -0.121 0.000 1.047 26 K CA 1.645 57.696 56.287 -0.394 0.000 0.935 26 K CB -0.340 31.906 32.500 -0.423 0.000 0.728 26 K HN 0.311 nan 8.250 nan 0.000 0.452 27 R N 1.755 122.198 120.500 -0.095 0.000 2.083 27 R HA -0.128 4.213 4.340 0.001 0.000 0.237 27 R C 2.332 178.657 176.300 0.042 0.000 1.137 27 R CA 2.506 58.597 56.100 -0.013 0.000 0.951 27 R CB -1.009 29.292 30.300 0.001 0.000 0.851 27 R HN 0.542 nan 8.270 nan 0.000 0.434 28 T N -2.530 112.075 114.554 0.086 0.000 2.951 28 T HA 0.001 4.352 4.350 0.001 0.000 0.268 28 T C 1.851 176.655 174.700 0.173 0.000 1.073 28 T CA 1.103 63.293 62.100 0.150 0.000 1.134 28 T CB -0.341 68.687 68.868 0.266 0.000 0.884 28 T HN 0.026 nan 8.240 nan 0.000 0.479 29 V N 1.644 121.671 119.914 0.189 0.000 2.453 29 V HA -0.005 4.116 4.120 0.001 0.000 0.247 29 V C 2.740 178.915 176.094 0.134 0.000 1.048 29 V CA 1.733 64.162 62.300 0.216 0.000 1.049 29 V CB -0.688 31.300 31.823 0.274 0.000 0.672 29 V HN 0.416 nan 8.190 nan 0.000 0.457 30 K N 0.887 121.341 120.400 0.090 0.000 2.280 30 K HA -0.145 4.176 4.320 0.001 0.000 0.202 30 K C 2.145 178.792 176.600 0.079 0.000 1.047 30 K CA 1.238 57.568 56.287 0.072 0.000 0.942 30 K CB -0.431 32.093 32.500 0.040 0.000 0.739 30 K HN 0.250 nan 8.250 nan 0.000 0.457 31 R N 0.316 120.868 120.500 0.085 0.000 2.148 31 R HA -0.018 4.323 4.340 0.001 0.000 0.227 31 R C 1.853 178.223 176.300 0.117 0.000 1.103 31 R CA 1.217 57.367 56.100 0.083 0.000 0.983 31 R CB -0.187 30.158 30.300 0.075 0.000 0.874 31 R HN 0.314 nan 8.270 nan 0.000 0.451 32 I N 0.499 121.147 120.570 0.131 0.000 2.286 32 I HA -0.235 3.936 4.170 0.001 0.000 0.245 32 I C 1.550 177.759 176.117 0.153 0.000 1.104 32 I CA 1.057 62.466 61.300 0.182 0.000 1.397 32 I CB -0.390 37.655 38.000 0.075 0.000 1.072 32 I HN 0.036 nan 8.210 nan 0.000 0.417 33 D N 1.143 121.593 120.400 0.084 0.000 2.144 33 D HA -0.174 4.467 4.640 0.001 0.000 0.199 33 D C 1.696 178.010 176.300 0.023 0.000 0.984 33 D CA 1.270 55.293 54.000 0.038 0.000 0.834 33 D CB -0.360 40.523 40.800 0.138 0.000 0.955 33 D HN 0.312 nan 8.370 nan 0.000 0.465 34 D N 0.257 120.689 120.400 0.055 0.000 2.178 34 D HA -0.076 4.565 4.640 0.001 0.000 0.202 34 D C 2.189 178.504 176.300 0.025 0.000 0.974 34 D CA 1.069 55.094 54.000 0.042 0.000 0.841 34 D CB -0.571 40.253 40.800 0.040 0.000 0.953 34 D HN 0.256 nan 8.370 nan 0.000 0.478 35 G N -0.206 108.636 108.800 0.069 0.000 2.440 35 G HA2 -0.324 3.636 3.960 0.001 0.000 0.218 35 G HA3 -0.324 3.636 3.960 0.001 0.000 0.218 35 G C 1.517 176.418 174.900 0.002 0.000 1.154 35 G CA 1.325 46.503 45.100 0.130 0.000 0.767 35 G HN 0.410 nan 8.290 nan 0.000 0.552 36 H N 0.549 119.301 119.070 -0.530 0.000 2.357 36 H HA 0.003 4.559 4.556 0.001 0.000 0.301 36 H C 2.538 177.691 175.328 -0.292 0.000 1.082 36 H CA 1.728 57.230 56.048 -0.910 0.000 1.342 36 H CB -0.138 28.739 29.762 -1.475 0.000 1.389 36 H HN 0.333 nan 8.280 nan 0.000 0.511 37 R N 0.403 120.845 120.500 -0.097 0.000 2.083 37 R HA -0.110 4.231 4.340 0.001 0.000 0.237 37 R C 2.077 178.362 176.300 -0.025 0.000 1.137 37 R CA 1.898 57.981 56.100 -0.027 0.000 0.951 37 R CB -0.417 29.917 30.300 0.057 0.000 0.851 37 R HN 0.438 nan 8.270 nan 0.000 0.434 38 L N 0.299 121.539 121.223 0.029 0.000 2.083 38 L HA -0.229 4.112 4.340 0.001 0.000 0.209 38 L C 2.745 179.781 176.870 0.276 0.000 1.083 38 L CA 1.133 56.056 54.840 0.139 0.000 0.752 38 L CB -0.473 41.637 42.059 0.086 0.000 0.899 38 L HN 0.409 nan 8.230 nan 0.000 0.433 39 C N -0.965 118.477 119.300 0.237 0.000 2.413 39 C HA -0.149 4.311 4.460 0.001 0.000 0.276 39 C C 3.107 178.085 174.990 -0.020 0.000 1.248 39 C CA 1.143 60.265 59.018 0.174 0.000 1.742 39 C CB -0.772 27.061 27.740 0.155 0.000 2.017 39 C HN 0.499 nan 8.230 nan 0.000 0.481 40 S N 0.709 116.348 115.700 -0.100 0.000 2.383 40 S HA -0.143 4.328 4.470 0.001 0.000 0.227 40 S C 1.448 176.053 174.600 0.009 0.000 1.026 40 S CA 1.370 59.522 58.200 -0.080 0.000 0.981 40 S CB -0.353 62.785 63.200 -0.103 0.000 0.818 40 S HN 0.598 nan 8.310 nan 0.000 0.472 41 D N 1.362 121.784 120.400 0.037 0.000 2.084 41 D HA -0.053 4.588 4.640 0.001 0.000 0.194 41 D C 1.925 178.265 176.300 0.067 0.000 0.990 41 D CA 0.620 54.659 54.000 0.065 0.000 0.826 41 D CB -0.523 40.323 40.800 0.077 0.000 0.971 41 D HN 0.176 nan 8.370 nan 0.000 0.453 42 L N 0.473 121.726 121.223 0.051 0.000 2.042 42 L HA -0.124 4.217 4.340 0.001 0.000 0.210 42 L C 2.273 179.149 176.870 0.011 0.000 1.076 42 L CA 1.499 56.329 54.840 -0.016 0.000 0.749 42 L CB -0.518 41.421 42.059 -0.199 0.000 0.893 42 L HN 0.021 nan 8.230 nan 0.000 0.432 43 M N -0.869 118.736 119.600 0.008 0.000 2.080 43 M HA -0.277 4.204 4.480 0.001 0.000 0.260 43 M C 2.008 178.526 176.300 0.364 0.000 1.068 43 M CA 2.370 57.728 55.300 0.097 0.000 1.109 43 M CB -0.490 32.025 32.600 -0.141 0.000 1.342 43 M HN 0.413 nan 8.290 nan 0.000 0.405 44 N N -0.659 118.185 118.700 0.240 0.000 2.188 44 N HA -0.174 4.567 4.740 0.001 0.000 0.184 44 N C 1.845 177.464 175.510 0.182 0.000 1.018 44 N CA 1.256 54.447 53.050 0.235 0.000 0.858 44 N CB -0.204 38.377 38.487 0.157 0.000 0.989 44 N HN 0.439 nan 8.380 nan 0.000 0.426 45 C N 0.842 120.217 119.300 0.126 0.000 2.413 45 C HA -0.035 4.426 4.460 0.001 0.000 0.276 45 C C 2.338 177.378 174.990 0.084 0.000 1.236 45 C CA 0.619 59.685 59.018 0.081 0.000 1.735 45 C CB -1.224 26.548 27.740 0.053 0.000 2.031 45 C HN 0.407 nan 8.230 nan 0.000 0.474 46 L N -0.328 120.967 121.223 0.120 0.000 2.093 46 L HA -0.123 4.218 4.340 0.001 0.000 0.208 46 L C 2.812 179.757 176.870 0.125 0.000 1.085 46 L CA 1.958 56.869 54.840 0.118 0.000 0.755 46 L CB -1.208 40.944 42.059 0.154 0.000 0.904 46 L HN 0.596 nan 8.230 nan 0.000 0.435 47 H N 0.889 119.978 119.070 0.032 0.000 2.321 47 H HA -0.171 4.386 4.556 0.002 0.000 0.300 47 H C 1.905 177.196 175.328 -0.062 0.000 1.087 47 H CA 1.787 57.774 56.048 -0.102 0.000 1.319 47 H CB 0.339 30.002 29.762 -0.165 0.000 1.379 47 H HN 0.430 nan 8.280 nan 0.000 0.501 48 E N -0.006 120.141 120.200 -0.089 0.000 2.268 48 E HA -0.164 4.186 4.350 0.001 0.000 0.195 48 E C 2.353 178.896 176.600 -0.095 0.000 0.995 48 E CA 0.348 56.663 56.400 -0.142 0.000 0.836 48 E CB 0.082 29.753 29.700 -0.050 0.000 0.763 48 E HN 0.230 nan 8.360 nan 0.000 0.491 49 R N 1.402 121.875 120.500 -0.045 0.000 2.062 49 R HA -0.019 4.322 4.340 0.001 0.000 0.229 49 R C 2.074 178.356 176.300 -0.031 0.000 1.128 49 R CA 1.531 57.617 56.100 -0.025 0.000 0.960 49 R CB -0.619 29.681 30.300 0.002 0.000 0.855 49 R HN 0.126 nan 8.270 nan 0.000 0.432 50 A N 0.415 123.210 122.820 -0.042 0.000 1.972 50 A HA -0.128 4.193 4.320 0.001 0.000 0.219 50 A C 2.135 179.676 177.584 -0.071 0.000 1.169 50 A CA 1.504 53.516 52.037 -0.041 0.000 0.635 50 A CB -0.402 18.578 19.000 -0.033 0.000 0.810 50 A HN 0.350 nan 8.150 nan 0.000 0.446 51 R N -0.784 119.626 120.500 -0.149 0.000 2.090 51 R HA 0.082 4.423 4.340 0.001 0.000 0.228 51 R C 1.901 178.160 176.300 -0.068 0.000 1.110 51 R CA 1.251 57.261 56.100 -0.149 0.000 0.973 51 R CB -0.367 29.781 30.300 -0.253 0.000 0.869 51 R HN 0.550 nan 8.270 nan 0.000 0.440 52 I N 0.961 121.500 120.570 -0.052 0.000 2.179 52 I HA -0.250 3.921 4.170 0.001 0.000 0.242 52 I C 2.146 178.282 176.117 0.032 0.000 1.088 52 I CA 1.189 62.479 61.300 -0.016 0.000 1.357 52 I CB -0.151 37.834 38.000 -0.025 0.000 1.051 52 I HN 0.115 nan 8.210 nan 0.000 0.409 53 E N 0.763 120.992 120.200 0.048 0.000 2.118 53 E HA -0.254 4.097 4.350 0.001 0.000 0.195 53 E C 2.077 178.751 176.600 0.125 0.000 0.992 53 E CA 1.045 57.522 56.400 0.129 0.000 0.804 53 E CB -0.298 29.476 29.700 0.124 0.000 0.741 53 E HN 0.329 nan 8.360 nan 0.000 0.458 54 K N 0.720 121.154 120.400 0.057 0.000 2.025 54 K HA -0.027 4.294 4.320 0.001 0.000 0.207 54 K C 2.040 178.660 176.600 0.034 0.000 1.049 54 K CA 1.103 57.412 56.287 0.036 0.000 0.933 54 K CB -0.213 32.287 32.500 0.001 0.000 0.714 54 K HN 0.054 nan 8.250 nan 0.000 0.438 55 A N 0.410 123.250 122.820 0.034 0.000 1.908 55 A HA -0.223 4.098 4.320 0.001 0.000 0.218 55 A C 2.188 179.811 177.584 0.064 0.000 1.181 55 A CA 1.678 53.737 52.037 0.037 0.000 0.627 55 A CB -0.893 18.124 19.000 0.029 0.000 0.818 55 A HN 0.498 nan 8.150 nan 0.000 0.445 56 Y N 0.576 120.840 120.300 -0.061 0.000 2.133 56 Y HA -0.041 4.510 4.550 0.001 0.000 0.287 56 Y C 2.687 178.529 175.900 -0.096 0.000 1.134 56 Y CA 1.132 59.169 58.100 -0.106 0.000 1.133 56 Y CB -0.835 37.510 38.460 -0.191 0.000 0.987 56 Y HN 0.301 nan 8.280 nan 0.000 0.502 57 A N 0.238 122.963 122.820 -0.158 0.000 1.917 57 A HA -0.305 4.016 4.320 0.001 0.000 0.219 57 A C 2.288 179.798 177.584 -0.124 0.000 1.182 57 A CA 2.116 54.047 52.037 -0.177 0.000 0.633 57 A CB -0.994 18.008 19.000 0.004 0.000 0.819 57 A HN 0.685 nan 8.150 nan 0.000 0.448 58 Q N -0.971 118.795 119.800 -0.057 0.000 2.020 58 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 58 Q C 2.377 178.366 176.000 -0.017 0.000 0.982 58 Q CA 1.728 57.518 55.803 -0.022 0.000 0.838 58 Q CB -0.189 28.549 28.738 -0.001 0.000 0.899 58 Q HN 0.783 nan 8.270 nan 0.000 0.423 59 Q N -0.193 119.589 119.800 -0.029 0.000 2.077 59 Q HA -0.211 4.130 4.340 0.001 0.000 0.206 59 Q C 2.157 178.166 176.000 0.015 0.000 0.989 59 Q CA 1.197 57.002 55.803 0.003 0.000 0.853 59 Q CB -0.124 28.614 28.738 -0.001 0.000 0.907 59 Q HN 0.405 nan 8.270 nan 0.000 0.418 60 L N 0.355 121.498 121.223 -0.132 0.000 2.127 60 L HA -0.183 4.158 4.340 0.001 0.000 0.211 60 L C 2.387 179.345 176.870 0.147 0.000 1.089 60 L CA 2.171 56.962 54.840 -0.082 0.000 0.757 60 L CB -1.322 40.553 42.059 -0.306 0.000 0.899 60 L HN 0.493 nan 8.230 nan 0.000 0.434 61 T N -4.006 110.597 114.554 0.082 0.000 2.976 61 T HA -0.027 4.324 4.350 0.001 0.000 0.257 61 T C 1.603 176.368 174.700 0.109 0.000 1.051 61 T CA 0.056 62.215 62.100 0.100 0.000 1.141 61 T CB -0.086 68.808 68.868 0.044 0.000 0.881 61 T HN 0.231 nan 8.240 nan 0.000 0.461 62 E N 0.788 121.049 120.200 0.102 0.000 2.097 62 E HA -0.190 4.161 4.350 0.001 0.000 0.196 62 E C 1.765 178.449 176.600 0.141 0.000 1.000 62 E CA 1.280 57.734 56.400 0.089 0.000 0.804 62 E CB -0.466 29.284 29.700 0.084 0.000 0.740 62 E HN 0.715 nan 8.360 nan 0.000 0.454 63 W N 1.792 123.118 121.300 0.044 0.000 2.378 63 W HA -0.123 4.538 4.660 0.001 0.000 0.313 63 W C 2.641 179.263 176.519 0.171 0.000 1.197 63 W CA 2.410 59.834 57.345 0.131 0.000 1.304 63 W CB -0.509 29.043 29.460 0.152 0.000 1.148 63 W HN 0.071 nan 8.180 nan 0.000 0.494 64 A N 0.826 123.813 122.820 0.278 0.000 1.892 64 A HA -0.274 4.047 4.320 0.001 0.000 0.218 64 A C 2.182 179.722 177.584 -0.073 0.000 1.188 64 A CA 2.160 54.234 52.037 0.062 0.000 0.631 64 A CB -1.087 18.030 19.000 0.195 0.000 0.822 64 A HN 0.437 nan 8.150 nan 0.000 0.447 65 R N -0.726 119.752 120.500 -0.036 0.000 2.073 65 R HA -0.133 4.208 4.340 0.001 0.000 0.234 65 R C 2.518 178.720 176.300 -0.163 0.000 1.134 65 R CA 1.538 57.590 56.100 -0.080 0.000 0.952 65 R CB -0.334 29.936 30.300 -0.051 0.000 0.850 65 R HN 0.594 nan 8.270 nan 0.000 0.433 66 R N -0.527 119.846 120.500 -0.212 0.000 2.091 66 R HA -0.186 4.155 4.340 0.001 0.000 0.238 66 R C 1.659 177.651 176.300 -0.513 0.000 1.136 66 R CA 2.054 57.931 56.100 -0.371 0.000 0.959 66 R CB -0.296 29.738 30.300 -0.442 0.000 0.856 66 R HN 0.342 nan 8.270 nan 0.000 0.437 67 W N -0.211 120.818 121.300 -0.452 0.000 2.863 67 W HA 0.163 4.823 4.660 0.001 0.000 0.258 67 W C 2.394 178.616 176.519 -0.494 0.000 1.298 67 W CA -0.104 56.925 57.345 -0.526 0.000 1.451 67 W CB 0.151 29.143 29.460 -0.781 0.000 1.107 67 W HN 0.105 nan 8.180 nan 0.000 0.641 68 R N 0.679 121.060 120.500 -0.198 0.000 2.115 68 R HA -0.202 4.139 4.340 0.001 0.000 0.230 68 R C 2.060 178.232 176.300 -0.214 0.000 1.111 68 R CA 1.768 57.747 56.100 -0.201 0.000 0.976 68 R CB -0.168 30.052 30.300 -0.134 0.000 0.870 68 R HN 0.136 nan 8.270 nan 0.000 0.445 69 Q N 0.252 119.923 119.800 -0.214 0.000 2.046 69 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 69 Q C 1.981 177.841 176.000 -0.234 0.000 0.975 69 Q CA 1.415 57.096 55.803 -0.204 0.000 0.836 69 Q CB -0.021 28.593 28.738 -0.206 0.000 0.896 69 Q HN 0.316 nan 8.270 nan 0.000 0.428 70 L N -0.322 120.729 121.223 -0.287 0.000 2.093 70 L HA -0.105 4.236 4.340 0.001 0.000 0.208 70 L C 2.229 178.938 176.870 -0.268 0.000 1.085 70 L CA 1.047 55.721 54.840 -0.276 0.000 0.755 70 L CB -0.681 41.140 42.059 -0.397 0.000 0.904 70 L HN 0.211 nan 8.230 nan 0.000 0.435 71 V N -0.506 119.170 119.914 -0.396 0.000 2.591 71 V HA -0.168 3.953 4.120 0.001 0.000 0.249 71 V C 2.261 178.083 176.094 -0.454 0.000 1.053 71 V CA 1.156 63.075 62.300 -0.634 0.000 1.068 71 V CB -0.356 30.814 31.823 -1.088 0.000 0.689 71 V HN 0.421 nan 8.190 nan 0.000 0.462 72 E N 0.050 120.054 120.200 -0.327 0.000 2.112 72 E HA -0.089 4.262 4.350 0.001 0.000 0.190 72 E C 1.771 178.258 176.600 -0.189 0.000 0.979 72 E CA 0.556 56.813 56.400 -0.238 0.000 0.814 72 E CB 0.043 29.651 29.700 -0.154 0.000 0.762 72 E HN 0.394 nan 8.360 nan 0.000 0.460 73 K N 0.548 120.848 120.400 -0.167 0.000 2.444 73 K HA 0.116 4.437 4.320 0.001 0.000 0.193 73 K C 0.696 177.230 176.600 -0.110 0.000 1.024 73 K CA 0.075 56.302 56.287 -0.100 0.000 1.077 73 K CB 0.426 32.872 32.500 -0.089 0.000 0.833 73 K HN 0.030 nan 8.250 nan 0.000 0.517 74 G N 1.641 110.318 108.800 -0.206 0.000 2.537 74 G HA2 0.262 4.223 3.960 0.001 0.000 0.297 74 G HA3 0.262 4.223 3.960 0.001 0.000 0.297 74 G C -1.878 172.874 174.900 -0.248 0.000 1.310 74 G CA -1.012 43.980 45.100 -0.181 0.000 1.027 74 G HN -0.124 nan 8.290 nan 0.000 0.505 75 P HA 0.048 nan 4.420 nan 0.000 0.227 75 P C 0.483 177.698 177.300 -0.142 0.000 1.161 75 P CA 0.401 63.487 63.100 -0.023 0.000 0.788 75 P CB 0.292 32.023 31.700 0.051 0.000 0.822 76 Q N 0.435 120.089 119.800 -0.243 0.000 2.281 76 Q HA 0.152 4.493 4.340 0.001 0.000 0.267 76 Q C -1.150 174.594 176.000 -0.427 0.000 1.053 76 Q CA 0.587 56.290 55.803 -0.167 0.000 0.905 76 Q CB -0.458 28.297 28.738 0.028 0.000 1.195 76 Q HN 0.163 nan 8.270 nan 0.000 0.398 77 Y N 2.055 122.358 120.300 0.005 0.000 2.634 77 Y HA 0.752 5.303 4.550 0.001 0.000 0.340 77 Y C 0.943 176.776 175.900 -0.111 0.000 1.058 77 Y CA -0.077 57.980 58.100 -0.072 0.000 1.081 77 Y CB 2.147 40.541 38.460 -0.111 0.000 1.295 77 Y HN 0.833 nan 8.280 nan 0.000 0.487 78 G N 0.074 108.871 108.800 -0.006 0.000 2.482 78 G HA2 -0.269 3.691 3.960 0.001 0.000 0.214 78 G HA3 -0.269 3.691 3.960 0.001 0.000 0.214 78 G C 0.848 175.728 174.900 -0.032 0.000 1.271 78 G CA 0.132 45.174 45.100 -0.098 0.000 0.944 78 G HN 1.149 nan 8.290 nan 0.000 0.568 79 T N -1.712 112.834 114.554 -0.013 0.000 2.821 79 T HA 0.024 4.375 4.350 0.001 0.000 0.267 79 T C 2.410 177.135 174.700 0.043 0.000 1.046 79 T CA 3.023 65.131 62.100 0.014 0.000 1.139 79 T CB -0.368 68.512 68.868 0.020 0.000 0.871 79 T HN 1.168 nan 8.240 nan 0.000 0.454 80 V N 1.972 121.918 119.914 0.053 0.000 2.343 80 V HA -0.133 3.988 4.120 0.001 0.000 0.247 80 V C 2.800 178.979 176.094 0.143 0.000 1.051 80 V CA 2.168 64.519 62.300 0.085 0.000 1.036 80 V CB -0.831 31.035 31.823 0.072 0.000 0.654 80 V HN 0.637 nan 8.190 nan 0.000 0.451 81 E N 0.320 120.581 120.200 0.102 0.000 2.130 81 E HA -0.305 4.046 4.350 0.001 0.000 0.196 81 E C 2.227 178.871 176.600 0.073 0.000 0.998 81 E CA 1.729 58.171 56.400 0.070 0.000 0.806 81 E CB -0.012 29.662 29.700 -0.043 0.000 0.738 81 E HN 0.597 nan 8.360 nan 0.000 0.459 82 K N -0.076 120.361 120.400 0.063 0.000 2.007 82 K HA -0.044 4.277 4.320 0.001 0.000 0.206 82 K C 2.203 178.871 176.600 0.115 0.000 1.047 82 K CA 0.981 57.304 56.287 0.060 0.000 0.937 82 K CB -0.184 32.336 32.500 0.035 0.000 0.718 82 K HN 0.129 nan 8.250 nan 0.000 0.438 83 A N 1.048 123.945 122.820 0.128 0.000 1.948 83 A HA -0.222 4.099 4.320 0.001 0.000 0.220 83 A C 1.867 179.615 177.584 0.273 0.000 1.177 83 A CA 1.542 53.672 52.037 0.155 0.000 0.636 83 A CB -0.883 18.187 19.000 0.117 0.000 0.815 83 A HN 0.601 nan 8.150 nan 0.000 0.449 84 W N -0.573 120.759 121.300 0.054 0.000 2.425 84 W HA -0.040 4.621 4.660 0.001 0.000 0.277 84 W C 1.856 178.423 176.519 0.080 0.000 1.231 84 W CA 1.666 59.039 57.345 0.047 0.000 1.248 84 W CB -0.375 29.054 29.460 -0.052 0.000 1.117 84 W HN 0.366 nan 8.180 nan 0.000 0.568 85 M N 0.596 120.340 119.600 0.240 0.000 2.248 85 M HA 0.125 4.605 4.480 0.001 0.000 0.265 85 M C 2.259 178.648 176.300 0.148 0.000 1.079 85 M CA 1.973 57.326 55.300 0.088 0.000 1.150 85 M CB -0.925 31.670 32.600 -0.010 0.000 1.366 85 M HN -0.069 nan 8.290 nan 0.000 0.433 86 A N -0.761 122.148 122.820 0.148 0.000 2.194 86 A HA -0.203 4.118 4.320 0.001 0.000 0.220 86 A C 1.936 179.610 177.584 0.150 0.000 1.162 86 A CA 1.328 53.431 52.037 0.109 0.000 0.674 86 A CB -1.209 17.835 19.000 0.074 0.000 0.789 86 A HN 0.560 nan 8.150 nan 0.000 0.470 87 F N -0.649 119.377 119.950 0.126 0.000 2.187 87 F HA 0.022 4.550 4.527 0.002 0.000 0.295 87 F C 2.009 177.944 175.800 0.224 0.000 1.091 87 F CA 1.650 59.761 58.000 0.185 0.000 1.308 87 F CB -0.233 38.932 39.000 0.274 0.000 1.030 87 F HN 0.152 nan 8.300 nan 0.000 0.487 88 M N -0.408 119.453 119.600 0.434 0.000 2.279 88 M HA -0.168 4.313 4.480 0.001 0.000 0.264 88 M C 2.274 178.708 176.300 0.223 0.000 1.062 88 M CA 1.240 56.702 55.300 0.270 0.000 1.099 88 M CB -1.030 31.586 32.600 0.027 0.000 1.394 88 M HN -0.064 nan 8.290 nan 0.000 0.426 89 S N 0.333 116.122 115.700 0.149 0.000 2.355 89 S HA -0.181 4.290 4.470 0.001 0.000 0.222 89 S C 1.867 176.497 174.600 0.050 0.000 1.031 89 S CA 1.660 59.906 58.200 0.076 0.000 0.993 89 S CB -0.339 62.884 63.200 0.037 0.000 0.859 89 S HN 0.687 nan 8.310 nan 0.000 0.453 90 E N 2.346 122.549 120.200 0.005 0.000 2.118 90 E HA -0.083 4.268 4.350 0.001 0.000 0.195 90 E C 1.769 178.371 176.600 0.003 0.000 0.992 90 E CA 1.451 57.782 56.400 -0.114 0.000 0.804 90 E CB -0.650 28.859 29.700 -0.317 0.000 0.741 90 E HN 0.402 nan 8.360 nan 0.000 0.458 91 A N 0.659 123.577 122.820 0.164 0.000 1.969 91 A HA -0.172 4.149 4.320 0.001 0.000 0.218 91 A C 2.068 179.732 177.584 0.135 0.000 1.169 91 A CA 1.561 53.725 52.037 0.213 0.000 0.635 91 A CB -0.472 18.847 19.000 0.532 0.000 0.810 91 A HN 0.361 nan 8.150 nan 0.000 0.445 92 E N -0.946 119.329 120.200 0.125 0.000 2.158 92 E HA -0.082 4.269 4.350 0.001 0.000 0.191 92 E C 2.253 178.886 176.600 0.054 0.000 0.982 92 E CA 0.387 56.835 56.400 0.079 0.000 0.823 92 E CB 0.021 29.761 29.700 0.067 0.000 0.766 92 E HN 0.286 nan 8.360 nan 0.000 0.468 93 R N 0.253 120.779 120.500 0.044 0.000 2.073 93 R HA -0.029 4.312 4.340 0.001 0.000 0.229 93 R C 2.315 178.669 176.300 0.090 0.000 1.120 93 R CA 0.607 56.731 56.100 0.041 0.000 0.967 93 R CB -0.781 29.517 30.300 -0.003 0.000 0.862 93 R HN 0.119 nan 8.270 nan 0.000 0.436 94 V N 0.927 120.912 119.914 0.118 0.000 2.358 94 V HA -0.225 3.896 4.120 0.001 0.000 0.246 94 V C 2.579 178.804 176.094 0.218 0.000 1.047 94 V CA 2.054 64.494 62.300 0.233 0.000 1.035 94 V CB -0.602 31.375 31.823 0.258 0.000 0.658 94 V HN 0.378 nan 8.190 nan 0.000 0.452 95 S N -0.518 115.228 115.700 0.076 0.000 2.365 95 S HA -0.332 4.138 4.470 0.001 0.000 0.225 95 S C 2.101 176.750 174.600 0.083 0.000 1.039 95 S CA 2.373 60.585 58.200 0.019 0.000 1.033 95 S CB -0.391 62.799 63.200 -0.016 0.000 0.887 95 S HN 0.707 nan 8.310 nan 0.000 0.447 96 E N 0.133 120.374 120.200 0.069 0.000 2.085 96 E HA -0.132 4.219 4.350 0.001 0.000 0.194 96 E C 2.212 178.840 176.600 0.047 0.000 0.994 96 E CA 1.325 57.755 56.400 0.050 0.000 0.801 96 E CB -0.260 29.462 29.700 0.036 0.000 0.743 96 E HN 0.582 nan 8.360 nan 0.000 0.453 97 L N 0.324 121.577 121.223 0.050 0.000 2.079 97 L HA -0.216 4.124 4.340 0.001 0.000 0.210 97 L C 2.493 179.310 176.870 -0.090 0.000 1.081 97 L CA 1.146 55.963 54.840 -0.039 0.000 0.752 97 L CB -0.414 41.585 42.059 -0.101 0.000 0.896 97 L HN 0.310 nan 8.230 nan 0.000 0.433 98 H N -0.854 118.221 119.070 0.008 0.000 2.502 98 H HA -0.017 4.540 4.556 0.002 0.000 0.283 98 H C 2.257 177.595 175.328 0.016 0.000 1.015 98 H CA 0.841 56.909 56.048 0.033 0.000 1.298 98 H CB 0.358 30.193 29.762 0.121 0.000 1.411 98 H HN 0.365 nan 8.280 nan 0.000 0.556 99 L N 0.341 121.626 121.223 0.103 0.000 2.240 99 L HA -0.088 4.253 4.340 0.001 0.000 0.211 99 L C 2.401 179.275 176.870 0.006 0.000 1.106 99 L CA 0.706 55.574 54.840 0.046 0.000 0.793 99 L CB -0.082 41.997 42.059 0.033 0.000 0.927 99 L HN 0.236 nan 8.230 nan 0.000 0.446 100 E N -0.264 119.929 120.200 -0.012 0.000 2.047 100 E HA -0.185 4.166 4.350 0.001 0.000 0.191 100 E C 2.236 178.795 176.600 -0.068 0.000 0.987 100 E CA 1.312 57.685 56.400 -0.044 0.000 0.799 100 E CB 0.102 29.772 29.700 -0.050 0.000 0.752 100 E HN 0.248 nan 8.360 nan 0.000 0.449 101 V N 1.936 121.810 119.914 -0.066 0.000 2.287 101 V HA -0.292 3.829 4.120 0.001 0.000 0.248 101 V C 2.477 178.546 176.094 -0.042 0.000 1.053 101 V CA 1.860 64.124 62.300 -0.061 0.000 1.027 101 V CB -0.561 31.226 31.823 -0.061 0.000 0.646 101 V HN 0.245 nan 8.190 nan 0.000 0.447 102 K N 0.403 120.796 120.400 -0.011 0.000 2.063 102 K HA -0.223 4.098 4.320 0.001 0.000 0.208 102 K C 2.191 178.771 176.600 -0.033 0.000 1.048 102 K CA 1.847 58.128 56.287 -0.010 0.000 0.928 102 K CB -0.335 32.169 32.500 0.008 0.000 0.713 102 K HN 0.429 nan 8.250 nan 0.000 0.442 103 A N 0.777 123.569 122.820 -0.045 0.000 1.858 103 A HA -0.123 4.198 4.320 0.001 0.000 0.216 103 A C 2.270 179.794 177.584 -0.099 0.000 1.190 103 A CA 2.082 54.085 52.037 -0.056 0.000 0.617 103 A CB -0.753 18.217 19.000 -0.050 0.000 0.827 103 A HN 0.397 nan 8.150 nan 0.000 0.443 104 S N -0.067 115.523 115.700 -0.183 0.000 2.383 104 S HA -0.121 4.350 4.470 0.001 0.000 0.229 104 S C 1.795 176.231 174.600 -0.273 0.000 1.030 104 S CA 1.531 59.499 58.200 -0.386 0.000 1.002 104 S CB -0.487 62.252 63.200 -0.769 0.000 0.829 104 S HN 0.490 nan 8.310 nan 0.000 0.467 105 L N 0.271 121.420 121.223 -0.122 0.000 2.141 105 L HA -0.063 4.278 4.340 0.001 0.000 0.209 105 L C 2.316 179.228 176.870 0.069 0.000 1.094 105 L CA 0.809 55.654 54.840 0.008 0.000 0.763 105 L CB -0.351 41.724 42.059 0.027 0.000 0.908 105 L HN 0.340 nan 8.230 nan 0.000 0.437 106 M N -1.314 118.302 119.600 0.027 0.000 2.552 106 M HA 0.029 4.510 4.480 0.001 0.000 0.264 106 M C 1.725 178.088 176.300 0.104 0.000 1.159 106 M CA 1.018 56.344 55.300 0.044 0.000 1.176 106 M CB -0.924 31.646 32.600 -0.050 0.000 1.327 106 M HN 0.163 nan 8.290 nan 0.000 0.481 107 N N 0.794 119.520 118.700 0.043 0.000 2.333 107 N HA -0.065 4.676 4.740 0.001 0.000 0.178 107 N C 1.100 176.647 175.510 0.061 0.000 1.018 107 N CA 1.037 54.115 53.050 0.047 0.000 0.882 107 N CB 0.112 38.601 38.487 0.004 0.000 0.984 107 N HN 0.294 nan 8.380 nan 0.000 0.434 108 D N 0.354 120.777 120.400 0.038 0.000 2.805 108 D HA 0.021 4.662 4.640 0.001 0.000 0.271 108 D C 1.080 177.441 176.300 0.102 0.000 1.166 108 D CA 0.592 54.629 54.000 0.063 0.000 1.004 108 D CB -0.238 40.588 40.800 0.043 0.000 1.136 108 D HN 0.006 nan 8.370 nan 0.000 0.444 109 D N 0.356 120.825 120.400 0.114 0.000 2.117 109 D HA -0.115 4.526 4.640 0.001 0.000 0.198 109 D C 1.914 178.274 176.300 0.100 0.000 0.982 109 D CA 0.507 54.563 54.000 0.093 0.000 0.828 109 D CB -0.377 40.484 40.800 0.101 0.000 0.967 109 D HN 0.113 nan 8.370 nan 0.000 0.464 110 F N 2.070 122.027 119.950 0.011 0.000 2.113 110 F HA -0.137 4.391 4.527 0.002 0.000 0.297 110 F C 2.234 178.053 175.800 0.032 0.000 1.103 110 F CA 1.207 59.214 58.000 0.011 0.000 1.248 110 F CB 0.118 39.122 39.000 0.007 0.000 0.999 110 F HN -0.243 nan 8.300 nan 0.000 0.475 111 E N 0.659 120.957 120.200 0.162 0.000 2.110 111 E HA -0.258 4.093 4.350 0.001 0.000 0.193 111 E C 2.131 178.755 176.600 0.041 0.000 0.988 111 E CA 1.212 57.657 56.400 0.075 0.000 0.804 111 E CB -0.429 29.346 29.700 0.125 0.000 0.745 111 E HN 0.463 nan 8.360 nan 0.000 0.458 112 K N 0.824 121.273 120.400 0.081 0.000 2.009 112 K HA -0.117 4.204 4.320 0.001 0.000 0.210 112 K C 2.194 178.942 176.600 0.246 0.000 1.049 112 K CA 1.359 57.740 56.287 0.157 0.000 0.929 112 K CB -0.171 32.417 32.500 0.147 0.000 0.714 112 K HN 0.042 nan 8.250 nan 0.000 0.440 113 I N 0.871 121.540 120.570 0.164 0.000 2.315 113 I HA -0.225 3.946 4.170 0.001 0.000 0.248 113 I C 2.583 178.742 176.117 0.070 0.000 1.117 113 I CA 1.010 62.437 61.300 0.213 0.000 1.404 113 I CB -0.351 37.639 38.000 -0.016 0.000 1.071 113 I HN 0.228 nan 8.210 nan 0.000 0.419 114 K N 1.396 121.723 120.400 -0.121 0.000 2.063 114 K HA -0.210 4.111 4.320 0.001 0.000 0.208 114 K C 1.782 178.383 176.600 0.003 0.000 1.048 114 K CA 1.959 58.158 56.287 -0.148 0.000 0.928 114 K CB -0.041 32.295 32.500 -0.272 0.000 0.713 114 K HN 0.274 nan 8.250 nan 0.000 0.442 115 N N -0.328 118.400 118.700 0.047 0.000 2.171 115 N HA -0.127 4.614 4.740 0.001 0.000 0.184 115 N C 1.117 176.665 175.510 0.064 0.000 1.021 115 N CA 1.093 54.180 53.050 0.061 0.000 0.854 115 N CB -0.303 38.225 38.487 0.068 0.000 0.994 115 N HN 0.318 nan 8.380 nan 0.000 0.426 116 W N 1.922 123.142 121.300 -0.135 0.000 2.374 116 W HA -0.110 4.549 4.660 -0.000 0.000 0.288 116 W C 2.149 178.580 176.519 -0.146 0.000 1.218 116 W CA 1.096 58.266 57.345 -0.292 0.000 1.245 116 W CB -0.046 28.907 29.460 -0.844 0.000 1.126 116 W HN 0.126 nan 8.180 nan 0.000 0.545 117 Q N 0.481 120.419 119.800 0.230 0.000 2.436 117 Q HA -0.163 4.178 4.340 0.001 0.000 0.209 117 Q C 1.773 177.895 176.000 0.203 0.000 0.965 117 Q CA 1.114 57.089 55.803 0.287 0.000 0.910 117 Q CB -0.068 28.805 28.738 0.224 0.000 0.980 117 Q HN 0.276 nan 8.270 nan 0.000 0.491 118 K N -0.224 120.227 120.400 0.085 0.000 2.323 118 K HA 0.013 4.334 4.320 0.001 0.000 0.197 118 K C 0.974 177.621 176.600 0.080 0.000 1.043 118 K CA 0.554 56.908 56.287 0.112 0.000 0.997 118 K CB 0.513 33.061 32.500 0.080 0.000 0.807 118 K HN 0.102 nan 8.250 nan 0.000 0.497 119 E N -1.254 118.899 120.200 -0.078 0.000 2.498 119 E HA 0.144 4.495 4.350 0.001 0.000 0.203 119 E C 0.910 177.346 176.600 -0.274 0.000 1.013 119 E CA 0.093 56.437 56.400 -0.094 0.000 0.927 119 E CB 0.865 30.470 29.700 -0.158 0.000 1.012 119 E HN 0.281 nan 8.360 nan 0.000 0.482 120 A N 0.167 122.641 122.820 -0.576 0.000 1.942 120 A HA 0.214 4.535 4.320 0.001 0.000 0.209 120 A C 0.295 177.352 177.584 -0.879 0.000 1.214 120 A CA 0.279 51.767 52.037 -0.914 0.000 0.686 120 A CB 0.252 18.212 19.000 -1.733 0.000 0.871 120 A HN 0.097 nan 8.150 nan 0.000 0.460 121 F N 1.251 120.990 119.950 -0.352 0.000 2.458 121 F HA 0.530 5.058 4.527 0.003 0.000 0.336 121 F C -0.183 175.558 175.800 -0.099 0.000 1.114 121 F CA -0.749 57.071 58.000 -0.299 0.000 0.987 121 F CB 1.295 40.150 39.000 -0.242 0.000 1.130 121 F HN 0.146 nan 8.300 nan 0.000 0.458 122 H N 1.899 121.151 119.070 0.304 0.000 2.489 122 H HA 0.344 4.901 4.556 0.001 0.000 0.343 122 H C -0.790 174.682 175.328 0.240 0.000 1.086 122 H CA -1.283 54.894 56.048 0.214 0.000 1.198 122 H CB 1.500 31.311 29.762 0.081 0.000 1.490 122 H HN 0.547 nan 8.280 nan 0.000 0.504 123 K N 3.111 123.637 120.400 0.211 0.000 2.262 123 K HA 0.221 4.542 4.320 0.001 0.000 0.282 123 K C 0.265 176.840 176.600 -0.042 0.000 1.066 123 K CA -0.523 55.729 56.287 -0.059 0.000 0.901 123 K CB 1.559 33.973 32.500 -0.143 0.000 1.089 123 K HN 0.494 nan 8.250 nan 0.000 0.476 124 Q N 1.942 121.697 119.800 -0.074 0.000 2.474 124 Q HA 0.015 4.356 4.340 0.001 0.000 0.256 124 Q C 1.228 177.191 176.000 -0.063 0.000 1.048 124 Q CA 0.138 55.915 55.803 -0.044 0.000 0.922 124 Q CB 0.600 29.313 28.738 -0.041 0.000 1.288 124 Q HN 0.549 nan 8.270 nan 0.000 0.484 125 M N 0.630 120.207 119.600 -0.039 0.000 2.229 125 M HA -0.120 4.361 4.480 0.001 0.000 0.264 125 M C 1.558 177.831 176.300 -0.044 0.000 1.063 125 M CA 1.450 56.727 55.300 -0.038 0.000 1.114 125 M CB -0.256 32.330 32.600 -0.024 0.000 1.387 125 M HN 0.677 nan 8.290 nan 0.000 0.420 126 M N -0.813 118.760 119.600 -0.044 0.000 2.248 126 M HA 0.207 4.688 4.480 0.001 0.000 0.265 126 M C 1.099 177.363 176.300 -0.060 0.000 1.079 126 M CA 0.801 56.076 55.300 -0.041 0.000 1.150 126 M CB -0.627 31.956 32.600 -0.027 0.000 1.366 126 M HN 0.262 nan 8.290 nan 0.000 0.433 127 G N -2.253 106.494 108.800 -0.088 0.000 2.321 127 G HA2 0.427 4.387 3.960 0.001 0.000 0.298 127 G HA3 0.427 4.387 3.960 0.001 0.000 0.298 127 G C -0.144 174.651 174.900 -0.175 0.000 1.385 127 G CA -0.084 44.940 45.100 -0.128 0.000 0.856 127 G HN 0.620 nan 8.290 nan 0.000 0.584 128 G N -1.059 107.587 108.800 -0.256 0.000 2.574 128 G HA2 0.172 4.133 3.960 0.001 0.000 0.282 128 G HA3 0.172 4.133 3.960 0.001 0.000 0.282 128 G C -0.146 174.418 174.900 -0.560 0.000 1.257 128 G CA 0.767 45.689 45.100 -0.297 0.000 0.956 128 G HN 1.506 nan 8.290 nan 0.000 0.560 129 F N -0.445 119.491 119.950 -0.023 0.000 2.611 129 F HA 0.653 5.181 4.527 0.001 0.000 0.324 129 F C 1.321 177.110 175.800 -0.018 0.000 1.061 129 F CA -0.307 57.685 58.000 -0.013 0.000 0.954 129 F CB 2.027 41.036 39.000 0.015 0.000 1.301 129 F HN 0.590 nan 8.300 nan 0.000 0.482 130 K N 0.652 121.162 120.400 0.184 0.000 2.148 130 K HA -0.110 4.211 4.320 0.001 0.000 0.204 130 K C 1.334 177.937 176.600 0.005 0.000 1.050 130 K CA 1.693 58.030 56.287 0.084 0.000 0.942 130 K CB 0.130 32.703 32.500 0.122 0.000 0.724 130 K HN 0.726 nan 8.250 nan 0.000 0.446 131 E N -0.355 119.809 120.200 -0.059 0.000 2.170 131 E HA -0.078 4.273 4.350 0.001 0.000 0.191 131 E C 1.843 178.355 176.600 -0.146 0.000 0.981 131 E CA 0.890 57.146 56.400 -0.241 0.000 0.830 131 E CB -0.624 28.710 29.700 -0.610 0.000 0.775 131 E HN 0.106 nan 8.360 nan 0.000 0.470 132 T N 1.586 116.142 114.554 0.003 0.000 2.674 132 T HA -0.146 4.205 4.350 0.001 0.000 0.265 132 T C 1.843 176.588 174.700 0.074 0.000 1.039 132 T CA 2.125 64.269 62.100 0.073 0.000 1.150 132 T CB -0.129 68.852 68.868 0.188 0.000 0.864 132 T HN 0.127 nan 8.240 nan 0.000 0.427 133 K N 1.264 121.706 120.400 0.070 0.000 2.063 133 K HA -0.108 4.213 4.320 0.001 0.000 0.208 133 K C 2.155 178.772 176.600 0.029 0.000 1.048 133 K CA 1.776 58.096 56.287 0.055 0.000 0.928 133 K CB -0.226 32.298 32.500 0.040 0.000 0.713 133 K HN 0.390 nan 8.250 nan 0.000 0.442 134 E N -0.818 119.376 120.200 -0.010 0.000 2.110 134 E HA -0.182 4.169 4.350 0.001 0.000 0.193 134 E C 1.689 178.249 176.600 -0.066 0.000 0.988 134 E CA 1.164 57.535 56.400 -0.048 0.000 0.804 134 E CB -0.170 29.479 29.700 -0.086 0.000 0.745 134 E HN 0.453 nan 8.360 nan 0.000 0.458 135 A N 0.598 123.387 122.820 -0.052 0.000 1.897 135 A HA -0.175 4.146 4.320 0.001 0.000 0.215 135 A C 2.003 179.625 177.584 0.063 0.000 1.181 135 A CA 1.487 53.490 52.037 -0.056 0.000 0.620 135 A CB -0.463 18.548 19.000 0.019 0.000 0.821 135 A HN 0.337 nan 8.150 nan 0.000 0.443 136 E N 0.291 120.597 120.200 0.177 0.000 2.051 136 E HA -0.231 4.120 4.350 0.001 0.000 0.192 136 E C 1.345 178.029 176.600 0.139 0.000 0.991 136 E CA 1.648 58.217 56.400 0.281 0.000 0.799 136 E CB -0.124 29.728 29.700 0.254 0.000 0.748 136 E HN 0.523 nan 8.360 nan 0.000 0.449 137 D N -0.372 120.065 120.400 0.061 0.000 2.123 137 D HA -0.146 4.495 4.640 0.001 0.000 0.196 137 D C 1.886 178.160 176.300 -0.043 0.000 0.992 137 D CA 1.415 55.425 54.000 0.017 0.000 0.833 137 D CB -0.861 39.941 40.800 0.003 0.000 0.954 137 D HN 0.397 nan 8.370 nan 0.000 0.455 138 G N -0.491 108.241 108.800 -0.113 0.000 2.462 138 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 138 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 138 G C 1.302 176.022 174.900 -0.300 0.000 1.121 138 G CA 0.266 45.233 45.100 -0.223 0.000 0.758 138 G HN 0.182 nan 8.290 nan 0.000 0.559 139 F N 0.110 119.912 119.950 -0.246 0.000 2.335 139 F HA 0.272 4.800 4.527 0.002 0.000 0.296 139 F C 2.729 178.270 175.800 -0.432 0.000 1.091 139 F CA 0.456 58.157 58.000 -0.499 0.000 1.399 139 F CB -0.045 38.261 39.000 -1.157 0.000 1.067 139 F HN -0.055 nan 8.300 nan 0.000 0.520 140 R N 0.625 121.074 120.500 -0.085 0.000 2.062 140 R HA -0.135 4.206 4.340 0.001 0.000 0.231 140 R C 2.217 178.540 176.300 0.039 0.000 1.136 140 R CA 1.540 57.648 56.100 0.013 0.000 0.948 140 R CB -0.471 29.868 30.300 0.065 0.000 0.845 140 R HN 0.133 nan 8.270 nan 0.000 0.430 141 K N 0.019 120.427 120.400 0.015 0.000 2.152 141 K HA -0.117 4.204 4.320 0.001 0.000 0.206 141 K C 1.748 178.375 176.600 0.045 0.000 1.048 141 K CA 1.634 57.935 56.287 0.025 0.000 0.933 141 K CB -0.118 32.381 32.500 -0.002 0.000 0.721 141 K HN 0.210 nan 8.250 nan 0.000 0.447 142 A N 0.377 123.213 122.820 0.027 0.000 2.014 142 A HA -0.115 4.206 4.320 0.001 0.000 0.218 142 A C 1.971 179.667 177.584 0.187 0.000 1.163 142 A CA 1.257 53.328 52.037 0.058 0.000 0.652 142 A CB -0.249 18.744 19.000 -0.011 0.000 0.808 142 A HN 0.537 nan 8.150 nan 0.000 0.449 143 Q N -1.031 118.894 119.800 0.208 0.000 2.394 143 Q HA 0.058 4.399 4.340 0.001 0.000 0.218 143 Q C 1.964 178.136 176.000 0.287 0.000 0.907 143 Q CA 0.504 56.527 55.803 0.366 0.000 0.919 143 Q CB 0.055 28.972 28.738 0.299 0.000 1.051 143 Q HN 0.610 nan 8.270 nan 0.000 0.538 144 K N 0.553 121.064 120.400 0.186 0.000 2.077 144 K HA -0.189 4.132 4.320 0.001 0.000 0.213 144 K C -1.013 175.668 176.600 0.134 0.000 1.051 144 K CA 1.964 58.334 56.287 0.139 0.000 0.929 144 K CB -0.556 32.001 32.500 0.095 0.000 0.715 144 K HN 0.169 nan 8.250 nan 0.000 0.451 145 P HA -0.225 nan 4.420 nan 0.000 0.215 145 P C 0.850 178.233 177.300 0.138 0.000 1.157 145 P CA 1.206 64.387 63.100 0.134 0.000 0.874 145 P CB -0.252 31.547 31.700 0.165 0.000 0.790 146 W N 0.385 121.653 121.300 -0.053 0.000 2.658 146 W HA 0.193 4.854 4.660 0.002 0.000 0.263 146 W C 1.652 178.054 176.519 -0.195 0.000 1.274 146 W CA 1.066 58.285 57.345 -0.209 0.000 1.343 146 W CB -0.702 28.410 29.460 -0.581 0.000 1.106 146 W HN -0.119 nan 8.180 nan 0.000 0.615 147 A N 2.062 124.973 122.820 0.152 0.000 1.930 147 A HA -0.226 4.095 4.320 0.001 0.000 0.217 147 A C 2.124 179.677 177.584 -0.051 0.000 1.175 147 A CA 2.091 54.175 52.037 0.080 0.000 0.627 147 A CB -0.761 18.329 19.000 0.150 0.000 0.815 147 A HN 0.441 nan 8.150 nan 0.000 0.443 148 K N -0.925 119.449 120.400 -0.043 0.000 2.155 148 K HA -0.081 4.240 4.320 0.001 0.000 0.203 148 K C 1.726 178.250 176.600 -0.127 0.000 1.052 148 K CA 1.484 57.735 56.287 -0.060 0.000 0.948 148 K CB -0.123 32.361 32.500 -0.027 0.000 0.728 148 K HN 0.103 nan 8.250 nan 0.000 0.448 149 K N 1.242 121.520 120.400 -0.204 0.000 2.031 149 K HA 0.053 4.373 4.320 0.001 0.000 0.205 149 K C 1.965 178.347 176.600 -0.363 0.000 1.049 149 K CA 0.601 56.719 56.287 -0.281 0.000 0.939 149 K CB -0.466 31.829 32.500 -0.342 0.000 0.717 149 K HN 0.104 nan 8.250 nan 0.000 0.438 150 L N 0.820 121.737 121.223 -0.510 0.000 2.261 150 L HA -0.170 4.171 4.340 0.001 0.000 0.216 150 L C 1.577 178.307 176.870 -0.234 0.000 1.114 150 L CA 1.653 56.223 54.840 -0.450 0.000 0.777 150 L CB -0.391 41.382 42.059 -0.477 0.000 0.910 150 L HN 0.075 nan 8.230 nan 0.000 0.440 151 K N 0.398 120.692 120.400 -0.177 0.000 2.155 151 K HA -0.119 4.202 4.320 0.001 0.000 0.203 151 K C 1.952 178.497 176.600 -0.092 0.000 1.052 151 K CA 1.139 57.365 56.287 -0.101 0.000 0.948 151 K CB 0.097 32.555 32.500 -0.069 0.000 0.728 151 K HN 0.461 nan 8.250 nan 0.000 0.448 152 E N -0.645 119.484 120.200 -0.117 0.000 2.051 152 E HA -0.098 4.252 4.350 0.001 0.000 0.189 152 E C 1.891 178.437 176.600 -0.090 0.000 0.979 152 E CA 1.139 57.483 56.400 -0.092 0.000 0.803 152 E CB -0.081 29.556 29.700 -0.104 0.000 0.761 152 E HN -0.047 nan 8.360 nan 0.000 0.451 153 V N 1.732 121.556 119.914 -0.151 0.000 2.392 153 V HA -0.240 3.880 4.120 0.001 0.000 0.249 153 V C 2.234 178.296 176.094 -0.053 0.000 1.059 153 V CA 1.898 64.102 62.300 -0.161 0.000 1.051 153 V CB -0.422 31.234 31.823 -0.277 0.000 0.658 153 V HN 0.176 nan 8.190 nan 0.000 0.455 154 E N 0.204 120.362 120.200 -0.071 0.000 2.204 154 E HA -0.150 4.201 4.350 0.001 0.000 0.195 154 E C 2.101 178.695 176.600 -0.011 0.000 0.990 154 E CA 1.393 57.770 56.400 -0.038 0.000 0.821 154 E CB -0.323 29.346 29.700 -0.051 0.000 0.750 154 E HN 0.593 nan 8.360 nan 0.000 0.477 155 A N 0.084 122.902 122.820 -0.004 0.000 1.903 155 A HA 0.200 4.521 4.320 0.001 0.000 0.213 155 A C 2.340 179.957 177.584 0.055 0.000 1.185 155 A CA 1.202 53.246 52.037 0.013 0.000 0.628 155 A CB -0.654 18.349 19.000 0.005 0.000 0.830 155 A HN 0.297 nan 8.150 nan 0.000 0.446 156 A N 0.476 123.358 122.820 0.103 0.000 1.908 156 A HA -0.213 4.108 4.320 0.001 0.000 0.218 156 A C 2.125 179.864 177.584 0.258 0.000 1.181 156 A CA 2.069 54.240 52.037 0.224 0.000 0.627 156 A CB -0.502 18.675 19.000 0.295 0.000 0.818 156 A HN 0.555 nan 8.150 nan 0.000 0.445 157 K N -0.045 120.502 120.400 0.245 0.000 2.147 157 K HA -0.193 4.127 4.320 0.001 0.000 0.205 157 K C 2.089 178.552 176.600 -0.228 0.000 1.049 157 K CA 1.789 58.039 56.287 -0.060 0.000 0.936 157 K CB -0.145 32.352 32.500 -0.004 0.000 0.722 157 K HN 0.519 nan 8.250 nan 0.000 0.446 158 K N 0.019 120.376 120.400 -0.072 0.000 2.099 158 K HA 0.006 4.327 4.320 0.001 0.000 0.203 158 K C 2.047 178.671 176.600 0.040 0.000 1.047 158 K CA 0.885 57.145 56.287 -0.045 0.000 0.963 158 K CB -0.153 32.332 32.500 -0.026 0.000 0.759 158 K HN 0.139 nan 8.250 nan 0.000 0.451 159 A N 1.526 124.380 122.820 0.057 0.000 1.933 159 A HA -0.210 4.111 4.320 0.001 0.000 0.218 159 A C 2.180 179.813 177.584 0.081 0.000 1.175 159 A CA 1.498 53.572 52.037 0.062 0.000 0.628 159 A CB -0.967 18.071 19.000 0.063 0.000 0.814 159 A HN 0.543 nan 8.150 nan 0.000 0.444 160 H N -1.294 117.791 119.070 0.024 0.000 2.357 160 H HA -0.138 4.419 4.556 0.002 0.000 0.301 160 H C 1.927 177.276 175.328 0.036 0.000 1.082 160 H CA 1.961 58.013 56.048 0.006 0.000 1.342 160 H CB -0.056 29.661 29.762 -0.075 0.000 1.389 160 H HN 0.608 nan 8.280 nan 0.000 0.511 161 H N -0.139 118.918 119.070 -0.022 0.000 2.489 161 H HA 0.024 4.581 4.556 0.002 0.000 0.293 161 H C 2.103 177.388 175.328 -0.072 0.000 1.066 161 H CA 1.035 57.052 56.048 -0.053 0.000 1.305 161 H CB -0.057 29.687 29.762 -0.031 0.000 1.386 161 H HN 0.452 nan 8.280 nan 0.000 0.551 162 A N 0.151 123.003 122.820 0.054 0.000 1.975 162 A HA 0.161 4.482 4.320 0.001 0.000 0.215 162 A C 2.462 180.016 177.584 -0.050 0.000 1.170 162 A CA 0.995 53.034 52.037 0.003 0.000 0.656 162 A CB -0.576 18.430 19.000 0.010 0.000 0.821 162 A HN 0.416 nan 8.150 nan 0.000 0.449 163 A N -0.868 121.893 122.820 -0.098 0.000 1.897 163 A HA -0.118 4.203 4.320 0.001 0.000 0.215 163 A C 2.208 179.685 177.584 -0.179 0.000 1.181 163 A CA 1.584 53.535 52.037 -0.144 0.000 0.620 163 A CB -1.163 17.719 19.000 -0.196 0.000 0.821 163 A HN 0.561 nan 8.150 nan 0.000 0.443 164 C N -1.005 118.145 119.300 -0.250 0.000 2.435 164 C HA 0.016 4.476 4.460 0.001 0.000 0.279 164 C C 2.652 177.563 174.990 -0.133 0.000 1.321 164 C CA 1.317 60.204 59.018 -0.219 0.000 1.752 164 C CB -0.935 26.639 27.740 -0.276 0.000 1.959 164 C HN 0.636 nan 8.230 nan 0.000 0.500 165 K N 1.124 121.463 120.400 -0.102 0.000 2.062 165 K HA -0.108 4.213 4.320 0.001 0.000 0.205 165 K C 1.960 178.528 176.600 -0.052 0.000 1.051 165 K CA 1.207 57.457 56.287 -0.062 0.000 0.941 165 K CB -0.156 32.325 32.500 -0.032 0.000 0.719 165 K HN 0.385 nan 8.250 nan 0.000 0.440 166 E N 0.377 120.545 120.200 -0.055 0.000 2.274 166 E HA -0.147 4.204 4.350 0.001 0.000 0.194 166 E C 1.717 178.288 176.600 -0.048 0.000 0.996 166 E CA 0.829 57.202 56.400 -0.044 0.000 0.840 166 E CB 0.096 29.772 29.700 -0.041 0.000 0.772 166 E HN 0.246 nan 8.360 nan 0.000 0.491 167 E N 0.826 120.988 120.200 -0.065 0.000 2.028 167 E HA -0.193 4.158 4.350 0.001 0.000 0.190 167 E C 1.773 178.343 176.600 -0.050 0.000 0.984 167 E CA 0.963 57.326 56.400 -0.062 0.000 0.800 167 E CB -0.059 29.591 29.700 -0.083 0.000 0.758 167 E HN 0.115 nan 8.360 nan 0.000 0.448 168 K N 0.896 121.264 120.400 -0.054 0.000 2.360 168 K HA -0.079 4.242 4.320 0.001 0.000 0.201 168 K C 2.205 178.785 176.600 -0.033 0.000 1.046 168 K CA 0.272 56.533 56.287 -0.043 0.000 0.945 168 K CB -0.071 32.402 32.500 -0.046 0.000 0.750 168 K HN 0.179 nan 8.250 nan 0.000 0.464 169 L N 0.479 121.682 121.223 -0.033 0.000 2.005 169 L HA -0.104 4.237 4.340 0.001 0.000 0.207 169 L C 2.088 178.945 176.870 -0.023 0.000 1.072 169 L CA 2.146 56.970 54.840 -0.026 0.000 0.744 169 L CB -1.134 40.910 42.059 -0.025 0.000 0.895 169 L HN 0.139 nan 8.230 nan 0.000 0.433 170 A N 0.237 123.042 122.820 -0.025 0.000 1.930 170 A HA -0.157 4.164 4.320 0.001 0.000 0.217 170 A C 2.251 179.823 177.584 -0.020 0.000 1.175 170 A CA 1.621 53.645 52.037 -0.021 0.000 0.627 170 A CB -0.565 18.422 19.000 -0.023 0.000 0.815 170 A HN 0.530 nan 8.150 nan 0.000 0.443 171 I N -0.411 120.146 120.570 -0.023 0.000 2.202 171 I HA -0.198 3.973 4.170 0.001 0.000 0.242 171 I C 2.613 178.719 176.117 -0.018 0.000 1.091 171 I CA 1.390 62.678 61.300 -0.020 0.000 1.368 171 I CB -0.280 37.706 38.000 -0.023 0.000 1.058 171 I HN 0.239 nan 8.210 nan 0.000 0.410 172 S N 0.423 116.112 115.700 -0.019 0.000 2.383 172 S HA -0.197 4.274 4.470 0.001 0.000 0.229 172 S C 2.027 176.618 174.600 -0.014 0.000 1.030 172 S CA 1.281 59.471 58.200 -0.016 0.000 1.002 172 S CB -0.224 62.966 63.200 -0.017 0.000 0.829 172 S HN 0.271 nan 8.310 nan 0.000 0.467 173 R N 1.299 121.791 120.500 -0.014 0.000 2.115 173 R HA 0.067 4.408 4.340 0.001 0.000 0.226 173 R C 2.176 178.470 176.300 -0.011 0.000 1.100 173 R CA 1.231 57.323 56.100 -0.012 0.000 0.980 173 R CB -0.460 29.832 30.300 -0.013 0.000 0.875 173 R HN 0.651 nan 8.270 nan 0.000 0.445 174 E N -0.535 119.658 120.200 -0.012 0.000 2.170 174 E HA -0.005 4.346 4.350 0.001 0.000 0.191 174 E C 1.608 178.202 176.600 -0.010 0.000 0.981 174 E CA 0.831 57.225 56.400 -0.010 0.000 0.830 174 E CB 0.026 29.719 29.700 -0.011 0.000 0.775 174 E HN 0.256 nan 8.360 nan 0.000 0.470 175 A N 1.142 123.956 122.820 -0.011 0.000 1.897 175 A HA -0.128 4.192 4.320 0.001 0.000 0.215 175 A C 1.851 179.429 177.584 -0.009 0.000 1.181 175 A CA 1.359 53.390 52.037 -0.010 0.000 0.620 175 A CB -0.542 18.451 19.000 -0.011 0.000 0.821 175 A HN 0.246 nan 8.150 nan 0.000 0.443 176 N N -0.066 118.629 118.700 -0.009 0.000 2.443 176 N HA -0.061 4.680 4.740 0.001 0.000 0.184 176 N C 1.400 176.905 175.510 -0.007 0.000 1.037 176 N CA 1.285 54.330 53.050 -0.008 0.000 0.896 176 N CB -0.207 38.275 38.487 -0.008 0.000 0.959 176 N HN 0.384 nan 8.380 nan 0.000 0.442 177 S N -0.067 115.629 115.700 -0.008 0.000 2.572 177 S HA 0.101 4.572 4.470 0.001 0.000 0.228 177 S C 1.487 176.083 174.600 -0.006 0.000 0.963 177 S CA -0.342 57.854 58.200 -0.007 0.000 0.939 177 S CB 0.067 63.262 63.200 -0.007 0.000 0.804 177 S HN 0.411 nan 8.310 nan 0.000 0.480 178 K N 0.277 120.673 120.400 -0.007 0.000 2.116 178 K HA 0.236 4.557 4.320 0.001 0.000 0.203 178 K C 1.845 178.442 176.600 -0.005 0.000 1.052 178 K CA 1.138 57.421 56.287 -0.006 0.000 0.952 178 K CB -0.343 32.153 32.500 -0.007 0.000 0.729 178 K HN 0.242 nan 8.250 nan 0.000 0.446 179 A N 2.274 125.091 122.820 -0.005 0.000 1.956 179 A HA 0.010 4.331 4.320 0.001 0.000 0.212 179 A C -0.047 177.534 177.584 -0.004 0.000 1.188 179 A CA 0.385 52.419 52.037 -0.005 0.000 0.675 179 A CB -0.446 18.551 19.000 -0.005 0.000 0.845 179 A HN 0.624 nan 8.150 nan 0.000 0.455 180 D N 1.414 121.812 120.400 -0.005 0.000 2.401 180 D HA 0.377 5.018 4.640 0.001 0.000 0.254 180 D C -2.361 173.937 176.300 -0.004 0.000 1.192 180 D CA -1.226 52.772 54.000 -0.004 0.000 0.885 180 D CB -0.033 40.765 40.800 -0.004 0.000 1.147 180 D HN 0.114 nan 8.370 nan 0.000 0.478 181 P HA 0.120 nan 4.420 nan 0.000 0.293 181 P C -0.008 177.290 177.300 -0.003 0.000 1.298 181 P CA -0.717 62.381 63.100 -0.003 0.000 0.757 181 P CB 0.179 31.877 31.700 -0.003 0.000 1.262 182 S N -0.825 114.873 115.700 -0.003 0.000 2.572 182 S HA 0.064 4.535 4.470 0.001 0.000 0.267 182 S C 0.395 174.993 174.600 -0.003 0.000 1.361 182 S CA -0.438 57.760 58.200 -0.003 0.000 1.009 182 S CB -0.480 62.718 63.200 -0.003 0.000 0.888 182 S HN 0.246 nan 8.310 nan 0.000 0.553 183 L N 2.259 123.480 121.223 -0.003 0.000 2.476 183 L HA 0.368 4.709 4.340 0.001 0.000 0.255 183 L C 0.620 177.488 176.870 -0.004 0.000 1.218 183 L CA -0.369 54.469 54.840 -0.003 0.000 0.819 183 L CB 0.024 42.081 42.059 -0.003 0.000 1.119 183 L HN 1.036 nan 8.230 nan 0.000 0.485 184 N N -1.224 117.474 118.700 -0.004 0.000 3.039 184 N HA 0.414 5.155 4.740 0.001 0.000 0.257 184 N C -2.440 173.067 175.510 -0.004 0.000 1.497 184 N CA -1.055 51.993 53.050 -0.003 0.000 0.861 184 N CB 1.108 39.593 38.487 -0.003 0.000 1.479 184 N HN 0.181 nan 8.380 nan 0.000 0.547 185 P HA -0.016 nan 4.420 nan 0.000 0.219 185 P C 0.808 178.105 177.300 -0.004 0.000 1.154 185 P CA 1.252 64.350 63.100 -0.003 0.000 0.826 185 P CB 0.290 31.988 31.700 -0.003 0.000 0.795 186 E N 0.295 120.493 120.200 -0.003 0.000 2.230 186 E HA -0.149 4.202 4.350 0.001 0.000 0.192 186 E C 2.182 178.780 176.600 -0.004 0.000 0.987 186 E CA 0.637 57.035 56.400 -0.004 0.000 0.841 186 E CB -0.559 29.139 29.700 -0.003 0.000 0.783 186 E HN 0.024 nan 8.360 nan 0.000 0.481 187 Q N -0.024 119.773 119.800 -0.004 0.000 2.291 187 Q HA -0.070 4.270 4.340 0.001 0.000 0.206 187 Q C 1.924 177.921 176.000 -0.005 0.000 0.976 187 Q CA 1.136 56.936 55.803 -0.005 0.000 0.875 187 Q CB -0.217 28.518 28.738 -0.005 0.000 0.927 187 Q HN 0.485 nan 8.270 nan 0.000 0.450 188 L N -0.344 120.876 121.223 -0.005 0.000 2.068 188 L HA -0.058 4.283 4.340 0.001 0.000 0.204 188 L C 2.064 178.930 176.870 -0.006 0.000 1.076 188 L CA 1.317 56.153 54.840 -0.006 0.000 0.753 188 L CB -0.282 41.774 42.059 -0.005 0.000 0.910 188 L HN 0.084 nan 8.230 nan 0.000 0.439 189 K N 0.462 120.858 120.400 -0.005 0.000 2.160 189 K HA -0.262 4.059 4.320 0.001 0.000 0.206 189 K C 2.036 178.632 176.600 -0.006 0.000 1.047 189 K CA 1.639 57.922 56.287 -0.005 0.000 0.930 189 K CB -0.099 32.398 32.500 -0.005 0.000 0.720 189 K HN 0.087 nan 8.250 nan 0.000 0.450 190 K N -0.337 120.060 120.400 -0.006 0.000 2.062 190 K HA 0.112 4.433 4.320 0.001 0.000 0.205 190 K C 1.258 177.853 176.600 -0.008 0.000 1.051 190 K CA 0.872 57.156 56.287 -0.007 0.000 0.941 190 K CB 0.098 32.595 32.500 -0.006 0.000 0.719 190 K HN 0.089 nan 8.250 nan 0.000 0.440 191 L N 0.754 121.972 121.223 -0.008 0.000 2.627 191 L HA 0.085 4.426 4.340 0.001 0.000 0.232 191 L C 1.639 178.504 176.870 -0.009 0.000 1.150 191 L CA 0.800 55.635 54.840 -0.009 0.000 0.917 191 L CB -0.166 41.887 42.059 -0.008 0.000 1.104 191 L HN 0.393 nan 8.230 nan 0.000 0.445 192 Q N -0.715 119.080 119.800 -0.009 0.000 2.391 192 Q HA -0.044 4.297 4.340 0.001 0.000 0.243 192 Q C 1.023 177.018 176.000 -0.009 0.000 0.874 192 Q CA 0.229 56.027 55.803 -0.009 0.000 0.950 192 Q CB 0.827 29.561 28.738 -0.007 0.000 1.103 192 Q HN 0.312 nan 8.270 nan 0.000 0.544 193 D N 0.412 120.807 120.400 -0.009 0.000 2.240 193 D HA -0.033 4.608 4.640 0.001 0.000 0.206 193 D C 1.343 177.636 176.300 -0.011 0.000 0.963 193 D CA 0.575 54.570 54.000 -0.009 0.000 0.863 193 D CB 0.187 40.982 40.800 -0.008 0.000 0.973 193 D HN 0.095 nan 8.370 nan 0.000 0.501 194 K N 0.715 121.108 120.400 -0.012 0.000 2.127 194 K HA -0.143 4.178 4.320 0.001 0.000 0.208 194 K C 2.012 178.601 176.600 -0.018 0.000 1.047 194 K CA 0.666 56.944 56.287 -0.014 0.000 0.927 194 K CB -0.041 32.450 32.500 -0.014 0.000 0.716 194 K HN 0.170 nan 8.250 nan 0.000 0.450 195 I N 1.041 121.601 120.570 -0.017 0.000 2.353 195 I HA -0.203 3.967 4.170 0.001 0.000 0.248 195 I C 2.045 178.150 176.117 -0.020 0.000 1.119 195 I CA 1.639 62.927 61.300 -0.020 0.000 1.417 195 I CB -0.280 37.710 38.000 -0.018 0.000 1.078 195 I HN 0.106 nan 8.210 nan 0.000 0.421 196 E N 1.545 121.736 120.200 -0.016 0.000 2.077 196 E HA -0.232 4.119 4.350 0.001 0.000 0.193 196 E C 2.085 178.676 176.600 -0.015 0.000 0.989 196 E CA 1.492 57.884 56.400 -0.014 0.000 0.800 196 E CB -0.132 29.561 29.700 -0.010 0.000 0.746 196 E HN 0.163 nan 8.360 nan 0.000 0.452 197 K N -0.114 120.277 120.400 -0.016 0.000 2.147 197 K HA -0.054 4.267 4.320 0.001 0.000 0.205 197 K C 2.248 178.834 176.600 -0.024 0.000 1.049 197 K CA 0.957 57.234 56.287 -0.016 0.000 0.936 197 K CB -0.895 31.596 32.500 -0.015 0.000 0.722 197 K HN 0.275 nan 8.250 nan 0.000 0.446 198 C N 0.540 119.822 119.300 -0.029 0.000 2.466 198 C HA -0.007 4.454 4.460 0.001 0.000 0.278 198 C C 2.562 177.523 174.990 -0.048 0.000 1.288 198 C CA 0.407 59.400 59.018 -0.043 0.000 1.722 198 C CB -0.368 27.345 27.740 -0.044 0.000 2.017 198 C HN 0.482 nan 8.230 nan 0.000 0.488 199 K N 0.200 120.578 120.400 -0.035 0.000 2.442 199 K HA -0.103 4.217 4.320 0.001 0.000 0.198 199 K C 2.174 178.760 176.600 -0.023 0.000 1.042 199 K CA 0.833 57.102 56.287 -0.031 0.000 0.958 199 K CB -0.039 32.448 32.500 -0.022 0.000 0.766 199 K HN 0.525 nan 8.250 nan 0.000 0.474 200 Q N 0.247 120.034 119.800 -0.021 0.000 2.165 200 Q HA -0.093 4.248 4.340 0.001 0.000 0.197 200 Q C 1.221 177.215 176.000 -0.010 0.000 0.952 200 Q CA 0.999 56.796 55.803 -0.011 0.000 0.848 200 Q CB 0.215 28.948 28.738 -0.009 0.000 0.931 200 Q HN 0.351 nan 8.270 nan 0.000 0.470 201 D N 0.310 120.694 120.400 -0.027 0.000 2.117 201 D HA -0.111 4.530 4.640 0.001 0.000 0.197 201 D C 1.950 178.221 176.300 -0.049 0.000 0.987 201 D CA 0.777 54.757 54.000 -0.034 0.000 0.829 201 D CB -0.007 40.758 40.800 -0.058 0.000 0.961 201 D HN 0.018 nan 8.370 nan 0.000 0.460 202 V N 0.883 120.743 119.914 -0.089 0.000 2.759 202 V HA -0.130 3.991 4.120 0.001 0.000 0.256 202 V C 2.272 178.410 176.094 0.074 0.000 1.080 202 V CA 0.864 63.098 62.300 -0.109 0.000 1.101 202 V CB -0.143 31.607 31.823 -0.121 0.000 0.698 202 V HN 0.196 nan 8.190 nan 0.000 0.477 203 L N -0.186 121.064 121.223 0.046 0.000 2.554 203 L HA 0.030 4.371 4.340 0.001 0.000 0.225 203 L C 2.265 179.176 176.870 0.067 0.000 1.104 203 L CA 0.611 55.487 54.840 0.061 0.000 0.866 203 L CB 0.054 42.132 42.059 0.031 0.000 1.047 203 L HN 0.433 nan 8.230 nan 0.000 0.468 204 K N -1.660 118.779 120.400 0.066 0.000 2.172 204 K HA 0.047 4.368 4.320 0.001 0.000 0.203 204 K C 1.595 178.258 176.600 0.104 0.000 1.040 204 K CA 1.371 57.696 56.287 0.064 0.000 0.974 204 K CB -0.649 31.874 32.500 0.039 0.000 0.857 204 K HN -0.145 nan 8.250 nan 0.000 0.464 205 T N 1.181 115.824 114.554 0.150 0.000 2.833 205 T HA -0.049 4.301 4.350 0.001 0.000 0.269 205 T C 1.623 176.508 174.700 0.308 0.000 1.054 205 T CA 1.026 63.267 62.100 0.234 0.000 1.135 205 T CB -0.138 68.885 68.868 0.258 0.000 0.869 205 T HN 0.179 nan 8.240 nan 0.000 0.466 206 K N 0.927 121.535 120.400 0.347 0.000 2.103 206 K HA -0.134 4.187 4.320 0.001 0.000 0.207 206 K C 2.318 178.963 176.600 0.074 0.000 1.048 206 K CA 1.028 57.342 56.287 0.045 0.000 0.930 206 K CB -0.133 32.456 32.500 0.148 0.000 0.716 206 K HN 0.230 nan 8.250 nan 0.000 0.444 207 E N 1.121 121.374 120.200 0.089 0.000 2.051 207 E HA -0.161 4.190 4.350 0.001 0.000 0.192 207 E C 1.846 178.474 176.600 0.046 0.000 0.991 207 E CA 1.414 57.847 56.400 0.055 0.000 0.799 207 E CB 0.107 29.835 29.700 0.045 0.000 0.748 207 E HN 0.227 nan 8.360 nan 0.000 0.449 208 K N -0.773 119.667 120.400 0.067 0.000 2.103 208 K HA -0.138 4.182 4.320 0.001 0.000 0.204 208 K C 2.186 178.813 176.600 0.045 0.000 1.052 208 K CA 0.982 57.297 56.287 0.047 0.000 0.945 208 K CB -0.300 32.235 32.500 0.058 0.000 0.722 208 K HN 0.110 nan 8.250 nan 0.000 0.443 209 Y N 2.232 122.500 120.300 -0.053 0.000 2.224 209 Y HA -0.208 4.343 4.550 0.002 0.000 0.289 209 Y C 1.859 177.701 175.900 -0.096 0.000 1.146 209 Y CA 1.495 59.539 58.100 -0.092 0.000 1.182 209 Y CB 0.209 38.569 38.460 -0.168 0.000 0.983 209 Y HN 0.046 nan 8.280 nan 0.000 0.524 210 E N 0.298 120.492 120.200 -0.009 0.000 2.106 210 E HA -0.195 4.156 4.350 0.001 0.000 0.192 210 E C 2.061 178.594 176.600 -0.111 0.000 0.984 210 E CA 0.932 57.289 56.400 -0.072 0.000 0.806 210 E CB -0.243 29.454 29.700 -0.005 0.000 0.750 210 E HN 0.475 nan 8.360 nan 0.000 0.458 211 K N 0.759 121.111 120.400 -0.080 0.000 2.057 211 K HA -0.034 4.287 4.320 0.001 0.000 0.206 211 K C 2.293 178.825 176.600 -0.115 0.000 1.050 211 K CA 0.951 57.193 56.287 -0.076 0.000 0.935 211 K CB 0.103 32.576 32.500 -0.045 0.000 0.715 211 K HN -0.072 nan 8.250 nan 0.000 0.439 212 S N 1.418 117.025 115.700 -0.156 0.000 2.387 212 S HA -0.026 4.445 4.470 0.001 0.000 0.226 212 S C 1.815 176.267 174.600 -0.247 0.000 1.026 212 S CA 0.465 58.549 58.200 -0.192 0.000 0.972 212 S CB -0.060 63.018 63.200 -0.204 0.000 0.814 212 S HN 0.241 nan 8.310 nan 0.000 0.477 213 L N 1.252 122.290 121.223 -0.309 0.000 2.043 213 L HA -0.119 4.222 4.340 0.001 0.000 0.212 213 L C 2.456 179.212 176.870 -0.191 0.000 1.075 213 L CA 1.526 56.186 54.840 -0.300 0.000 0.752 213 L CB -0.573 41.284 42.059 -0.338 0.000 0.891 213 L HN 0.255 nan 8.230 nan 0.000 0.432 214 K N -0.144 120.169 120.400 -0.145 0.000 2.243 214 K HA -0.102 4.219 4.320 0.001 0.000 0.201 214 K C 1.807 178.355 176.600 -0.086 0.000 1.051 214 K CA 0.491 56.722 56.287 -0.094 0.000 0.970 214 K CB 0.187 32.646 32.500 -0.068 0.000 0.755 214 K HN 0.322 nan 8.250 nan 0.000 0.465 215 E N 0.557 120.693 120.200 -0.106 0.000 2.204 215 E HA -0.109 4.242 4.350 0.001 0.000 0.195 215 E C 1.927 178.464 176.600 -0.105 0.000 0.990 215 E CA 0.512 56.856 56.400 -0.093 0.000 0.821 215 E CB 0.164 29.803 29.700 -0.102 0.000 0.750 215 E HN 0.173 nan 8.360 nan 0.000 0.477 216 L N 0.218 121.346 121.223 -0.159 0.000 2.095 216 L HA -0.130 4.211 4.340 0.001 0.000 0.204 216 L C 1.502 178.339 176.870 -0.056 0.000 1.080 216 L CA 1.182 55.903 54.840 -0.199 0.000 0.759 216 L CB -0.002 41.821 42.059 -0.394 0.000 0.914 216 L HN 0.055 nan 8.230 nan 0.000 0.439 217 D N -0.692 119.683 120.400 -0.042 0.000 2.384 217 D HA -0.172 4.469 4.640 0.001 0.000 0.222 217 D C 1.769 178.090 176.300 0.034 0.000 0.976 217 D CA 0.679 54.691 54.000 0.021 0.000 0.915 217 D CB 0.241 41.037 40.800 -0.006 0.000 0.896 217 D HN 0.412 nan 8.370 nan 0.000 0.523 218 Q N -1.390 118.422 119.800 0.020 0.000 2.352 218 Q HA 0.186 4.527 4.340 0.001 0.000 0.212 218 Q C 1.652 177.685 176.000 0.055 0.000 0.888 218 Q CA 0.395 56.215 55.803 0.027 0.000 0.934 218 Q CB 1.161 29.902 28.738 0.006 0.000 1.093 218 Q HN 0.215 nan 8.270 nan 0.000 0.523 219 G N 0.288 109.136 108.800 0.079 0.000 3.192 219 G HA2 -0.067 3.894 3.960 0.001 0.000 0.239 219 G HA3 -0.067 3.894 3.960 0.001 0.000 0.239 219 G C 1.078 176.135 174.900 0.261 0.000 1.084 219 G CA 0.370 45.549 45.100 0.131 0.000 0.784 219 G HN 0.191 nan 8.290 nan 0.000 0.540 220 T N 1.631 116.356 114.554 0.285 0.000 2.937 220 T HA 0.035 4.386 4.350 0.001 0.000 0.260 220 T C 0.487 175.306 174.700 0.198 0.000 1.051 220 T CA 1.234 63.566 62.100 0.388 0.000 1.141 220 T CB -0.382 68.744 68.868 0.430 0.000 0.879 220 T HN 0.196 nan 8.240 nan 0.000 0.459 221 P HA -0.056 nan 4.420 nan 0.000 0.217 221 P C 1.406 178.748 177.300 0.069 0.000 1.151 221 P CA 1.181 64.314 63.100 0.056 0.000 0.828 221 P CB -0.100 31.625 31.700 0.042 0.000 0.788 222 Q N -1.109 118.757 119.800 0.110 0.000 2.435 222 Q HA -0.134 4.207 4.340 0.001 0.000 0.207 222 Q C 1.965 178.054 176.000 0.149 0.000 0.956 222 Q CA 0.749 56.616 55.803 0.107 0.000 0.917 222 Q CB -1.017 27.784 28.738 0.105 0.000 0.997 222 Q HN 0.204 nan 8.270 nan 0.000 0.497 223 Y N -0.294 120.034 120.300 0.047 0.000 2.243 223 Y HA -0.006 4.545 4.550 0.002 0.000 0.293 223 Y C 1.570 177.490 175.900 0.033 0.000 1.124 223 Y CA 1.666 59.778 58.100 0.019 0.000 1.159 223 Y CB -0.050 38.372 38.460 -0.063 0.000 1.008 223 Y HN 0.109 nan 8.280 nan 0.000 0.527 224 M N 0.088 119.587 119.600 -0.169 0.000 2.175 224 M HA -0.147 4.334 4.480 0.001 0.000 0.264 224 M C 2.228 178.543 176.300 0.025 0.000 1.063 224 M CA 1.994 57.233 55.300 -0.103 0.000 1.119 224 M CB -0.423 32.061 32.600 -0.195 0.000 1.377 224 M HN 0.356 nan 8.290 nan 0.000 0.415 225 E N 1.054 121.260 120.200 0.011 0.000 2.085 225 E HA -0.227 4.124 4.350 0.001 0.000 0.194 225 E C 1.536 178.149 176.600 0.021 0.000 0.994 225 E CA 1.615 58.032 56.400 0.029 0.000 0.801 225 E CB 0.093 29.810 29.700 0.028 0.000 0.743 225 E HN 0.436 nan 8.360 nan 0.000 0.453 226 N N -0.148 118.553 118.700 0.003 0.000 2.216 226 N HA -0.104 4.637 4.740 0.001 0.000 0.183 226 N C 1.517 177.012 175.510 -0.026 0.000 1.017 226 N CA 0.997 54.041 53.050 -0.010 0.000 0.861 226 N CB -0.187 38.304 38.487 0.006 0.000 0.986 226 N HN 0.162 nan 8.380 nan 0.000 0.428 227 M N 0.647 120.220 119.600 -0.044 0.000 2.175 227 M HA -0.050 4.431 4.480 0.001 0.000 0.264 227 M C 1.796 178.183 176.300 0.144 0.000 1.063 227 M CA 1.274 56.590 55.300 0.027 0.000 1.119 227 M CB -0.179 32.353 32.600 -0.112 0.000 1.377 227 M HN 0.008 nan 8.290 nan 0.000 0.415 228 E N -0.474 119.798 120.200 0.119 0.000 2.047 228 E HA -0.185 4.165 4.350 0.001 0.000 0.191 228 E C 1.979 178.654 176.600 0.124 0.000 0.987 228 E CA 1.457 57.944 56.400 0.145 0.000 0.799 228 E CB -0.095 29.679 29.700 0.123 0.000 0.752 228 E HN 0.558 nan 8.360 nan 0.000 0.449 229 Q N -0.619 119.210 119.800 0.049 0.000 2.197 229 Q HA -0.154 4.187 4.340 0.001 0.000 0.207 229 Q C 2.080 178.050 176.000 -0.050 0.000 0.984 229 Q CA 1.592 57.396 55.803 0.002 0.000 0.869 229 Q CB 0.067 28.794 28.738 -0.019 0.000 0.906 229 Q HN 0.215 nan 8.270 nan 0.000 0.426 230 V N -0.266 119.587 119.914 -0.102 0.000 2.591 230 V HA -0.173 3.948 4.120 0.001 0.000 0.249 230 V C 1.665 177.647 176.094 -0.187 0.000 1.053 230 V CA 1.251 63.371 62.300 -0.300 0.000 1.068 230 V CB -0.490 30.912 31.823 -0.702 0.000 0.689 230 V HN 0.322 nan 8.190 nan 0.000 0.462 231 F N 1.552 121.452 119.950 -0.084 0.000 2.113 231 F HA -0.150 4.379 4.527 0.003 0.000 0.297 231 F C 2.480 178.267 175.800 -0.022 0.000 1.103 231 F CA 2.033 60.051 58.000 0.030 0.000 1.248 231 F CB 0.044 39.043 39.000 -0.001 0.000 0.999 231 F HN 0.139 nan 8.300 nan 0.000 0.475 232 E N 0.406 120.602 120.200 -0.006 0.000 2.160 232 E HA -0.272 4.079 4.350 0.001 0.000 0.195 232 E C 2.029 178.544 176.600 -0.142 0.000 0.991 232 E CA 1.303 57.647 56.400 -0.093 0.000 0.810 232 E CB -0.294 29.409 29.700 0.004 0.000 0.742 232 E HN 0.394 nan 8.360 nan 0.000 0.466 233 Q N -0.747 118.977 119.800 -0.126 0.000 2.124 233 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 233 Q C 2.136 178.066 176.000 -0.117 0.000 0.977 233 Q CA 1.706 57.440 55.803 -0.116 0.000 0.850 233 Q CB -0.524 28.130 28.738 -0.141 0.000 0.901 233 Q HN 0.419 nan 8.270 nan 0.000 0.429 234 C N 0.069 119.261 119.300 -0.179 0.000 2.457 234 C HA -0.043 4.418 4.460 0.001 0.000 0.278 234 C C 2.421 177.313 174.990 -0.163 0.000 1.309 234 C CA 0.218 59.151 59.018 -0.142 0.000 1.735 234 C CB -0.618 27.049 27.740 -0.122 0.000 1.992 234 C HN 0.519 nan 8.230 nan 0.000 0.493 235 Q N 0.705 120.297 119.800 -0.345 0.000 2.061 235 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 235 Q C 2.094 178.025 176.000 -0.115 0.000 0.984 235 Q CA 1.622 57.257 55.803 -0.280 0.000 0.846 235 Q CB -0.617 27.915 28.738 -0.344 0.000 0.902 235 Q HN 0.636 nan 8.270 nan 0.000 0.421 236 Q N -0.180 119.571 119.800 -0.082 0.000 2.112 236 Q HA -0.141 4.200 4.340 0.001 0.000 0.206 236 Q C 1.665 177.673 176.000 0.014 0.000 0.987 236 Q CA 1.429 57.215 55.803 -0.028 0.000 0.858 236 Q CB -0.378 28.350 28.738 -0.017 0.000 0.905 236 Q HN 0.367 nan 8.270 nan 0.000 0.420 237 F N -0.114 119.772 119.950 -0.107 0.000 2.234 237 F HA -0.042 4.486 4.527 0.001 0.000 0.296 237 F C 2.037 177.810 175.800 -0.045 0.000 1.089 237 F CA 1.254 59.197 58.000 -0.095 0.000 1.343 237 F CB 0.148 39.064 39.000 -0.139 0.000 1.040 237 F HN 0.081 nan 8.300 nan 0.000 0.498 238 E N 0.686 120.923 120.200 0.063 0.000 2.152 238 E HA -0.213 4.138 4.350 0.001 0.000 0.192 238 E C 2.030 178.588 176.600 -0.069 0.000 0.983 238 E CA 1.419 57.819 56.400 0.000 0.000 0.818 238 E CB -0.346 29.347 29.700 -0.011 0.000 0.758 238 E HN 0.574 nan 8.360 nan 0.000 0.467 239 E N 0.247 120.405 120.200 -0.069 0.000 2.077 239 E HA -0.217 4.134 4.350 0.001 0.000 0.193 239 E C 1.780 178.346 176.600 -0.057 0.000 0.989 239 E CA 1.193 57.556 56.400 -0.062 0.000 0.800 239 E CB 0.045 29.716 29.700 -0.049 0.000 0.746 239 E HN 0.166 nan 8.360 nan 0.000 0.452 240 K N 0.223 120.581 120.400 -0.070 0.000 2.032 240 K HA -0.172 4.149 4.320 0.001 0.000 0.209 240 K C 2.411 179.012 176.600 0.002 0.000 1.048 240 K CA 1.287 57.566 56.287 -0.015 0.000 0.927 240 K CB -0.168 32.307 32.500 -0.041 0.000 0.712 240 K HN 0.016 nan 8.250 nan 0.000 0.441 241 R N 0.993 121.464 120.500 -0.048 0.000 2.081 241 R HA -0.080 4.261 4.340 0.001 0.000 0.235 241 R C 2.264 178.475 176.300 -0.148 0.000 1.131 241 R CA 1.189 57.200 56.100 -0.148 0.000 0.960 241 R CB -0.202 30.085 30.300 -0.021 0.000 0.856 241 R HN 0.177 nan 8.270 nan 0.000 0.436 242 L N 0.021 121.159 121.223 -0.142 0.000 2.056 242 L HA -0.141 4.200 4.340 0.001 0.000 0.207 242 L C 2.669 179.512 176.870 -0.045 0.000 1.078 242 L CA 1.209 55.966 54.840 -0.137 0.000 0.749 242 L CB -0.355 41.635 42.059 -0.116 0.000 0.901 242 L HN 0.194 nan 8.230 nan 0.000 0.433 243 R N -0.733 119.751 120.500 -0.027 0.000 2.115 243 R HA -0.169 4.172 4.340 0.001 0.000 0.230 243 R C 2.254 178.552 176.300 -0.003 0.000 1.111 243 R CA 1.429 57.523 56.100 -0.011 0.000 0.976 243 R CB -0.425 29.875 30.300 -0.001 0.000 0.870 243 R HN 0.285 nan 8.270 nan 0.000 0.445 244 F N 0.544 120.388 119.950 -0.177 0.000 2.146 244 F HA -0.173 4.355 4.527 0.001 0.000 0.298 244 F C 1.766 177.461 175.800 -0.174 0.000 1.096 244 F CA 1.209 59.036 58.000 -0.288 0.000 1.275 244 F CB -0.138 38.413 39.000 -0.748 0.000 1.008 244 F HN -0.178 nan 8.300 nan 0.000 0.480 245 F N 0.928 120.637 119.950 -0.402 0.000 2.134 245 F HA -0.141 4.386 4.527 0.000 0.000 0.299 245 F C 2.724 178.321 175.800 -0.338 0.000 1.097 245 F CA 1.645 59.407 58.000 -0.396 0.000 1.264 245 F CB -1.019 37.857 39.000 -0.206 0.000 1.001 245 F HN -0.105 nan 8.300 nan 0.000 0.479 246 R N 0.590 121.058 120.500 -0.054 0.000 2.083 246 R HA -0.251 4.090 4.340 0.001 0.000 0.237 246 R C 2.264 178.460 176.300 -0.172 0.000 1.137 246 R CA 2.101 58.145 56.100 -0.092 0.000 0.951 246 R CB -0.509 29.754 30.300 -0.061 0.000 0.851 246 R HN 0.436 nan 8.270 nan 0.000 0.434 247 E N -0.287 119.777 120.200 -0.226 0.000 2.038 247 E HA -0.174 4.176 4.350 0.001 0.000 0.195 247 E C 1.903 178.305 176.600 -0.329 0.000 1.000 247 E CA 1.852 58.103 56.400 -0.248 0.000 0.803 247 E CB -0.089 29.471 29.700 -0.233 0.000 0.750 247 E HN 0.171 nan 8.360 nan 0.000 0.448 248 V N 1.058 120.645 119.914 -0.545 0.000 2.343 248 V HA -0.247 3.874 4.120 0.001 0.000 0.247 248 V C 2.491 178.385 176.094 -0.333 0.000 1.051 248 V CA 1.630 63.617 62.300 -0.522 0.000 1.036 248 V CB -0.423 30.905 31.823 -0.824 0.000 0.654 248 V HN 0.360 nan 8.190 nan 0.000 0.451 249 L N -0.876 120.167 121.223 -0.299 0.000 2.079 249 L HA -0.201 4.140 4.340 0.001 0.000 0.210 249 L C 2.350 179.123 176.870 -0.161 0.000 1.081 249 L CA 1.440 56.164 54.840 -0.194 0.000 0.752 249 L CB -0.435 41.539 42.059 -0.142 0.000 0.896 249 L HN 0.315 nan 8.230 nan 0.000 0.433 250 L N -0.712 120.411 121.223 -0.167 0.000 2.141 250 L HA -0.204 4.137 4.340 0.001 0.000 0.209 250 L C 2.379 179.135 176.870 -0.191 0.000 1.094 250 L CA 1.194 55.944 54.840 -0.150 0.000 0.763 250 L CB -0.339 41.641 42.059 -0.132 0.000 0.908 250 L HN 0.300 nan 8.230 nan 0.000 0.437 251 E N -0.643 119.423 120.200 -0.223 0.000 2.152 251 E HA -0.140 4.211 4.350 0.001 0.000 0.192 251 E C 2.171 178.538 176.600 -0.389 0.000 0.983 251 E CA 0.890 57.100 56.400 -0.316 0.000 0.818 251 E CB 0.186 29.753 29.700 -0.220 0.000 0.758 251 E HN 0.289 nan 8.360 nan 0.000 0.467 252 V N 1.260 121.063 119.914 -0.184 0.000 2.379 252 V HA -0.225 3.896 4.120 0.001 0.000 0.245 252 V C 2.458 178.502 176.094 -0.083 0.000 1.044 252 V CA 1.514 63.774 62.300 -0.066 0.000 1.036 252 V CB -0.610 31.187 31.823 -0.043 0.000 0.664 252 V HN 0.275 nan 8.190 nan 0.000 0.453 253 Q N 1.360 121.093 119.800 -0.113 0.000 2.096 253 Q HA -0.296 4.044 4.340 0.001 0.000 0.204 253 Q C 2.324 178.261 176.000 -0.104 0.000 0.982 253 Q CA 2.330 58.078 55.803 -0.091 0.000 0.850 253 Q CB -0.261 28.424 28.738 -0.089 0.000 0.901 253 Q HN 0.692 nan 8.270 nan 0.000 0.422 254 K N -0.911 119.383 120.400 -0.177 0.000 2.057 254 K HA -0.186 4.135 4.320 0.001 0.000 0.207 254 K C 1.903 178.427 176.600 -0.126 0.000 1.049 254 K CA 1.412 57.585 56.287 -0.189 0.000 0.931 254 K CB -0.160 32.164 32.500 -0.294 0.000 0.714 254 K HN 0.355 nan 8.250 nan 0.000 0.440 255 H N 0.677 119.714 119.070 -0.054 0.000 2.395 255 H HA -0.017 4.539 4.556 0.001 0.000 0.299 255 H C 2.101 177.387 175.328 -0.070 0.000 1.070 255 H CA 1.003 57.018 56.048 -0.055 0.000 1.356 255 H CB -0.102 29.634 29.762 -0.043 0.000 1.401 255 H HN 0.188 nan 8.280 nan 0.000 0.524 256 L N 0.336 121.587 121.223 0.046 0.000 2.291 256 L HA -0.056 4.284 4.340 0.001 0.000 0.214 256 L C 0.609 177.448 176.870 -0.053 0.000 1.120 256 L CA 0.357 55.191 54.840 -0.011 0.000 0.799 256 L CB -0.134 41.916 42.059 -0.015 0.000 0.925 256 L HN 0.029 nan 8.230 nan 0.000 0.446 257 D N 0.741 121.112 120.400 -0.049 0.000 2.346 257 D HA 0.106 4.747 4.640 0.001 0.000 0.260 257 D C 0.469 176.715 176.300 -0.089 0.000 1.252 257 D CA 0.413 54.377 54.000 -0.060 0.000 0.895 257 D CB 0.990 41.761 40.800 -0.048 0.000 1.097 257 D HN 0.082 nan 8.370 nan 0.000 0.489 258 L N 2.605 123.752 121.223 -0.127 0.000 2.959 258 L HA 0.036 4.377 4.340 0.001 0.000 0.259 258 L C 1.940 178.752 176.870 -0.096 0.000 1.185 258 L CA -0.075 54.635 54.840 -0.217 0.000 0.998 258 L CB 0.251 42.039 42.059 -0.451 0.000 1.337 258 L HN 0.285 nan 8.230 nan 0.000 0.555 259 S N -1.671 114.024 115.700 -0.009 0.000 2.489 259 S HA -0.074 4.397 4.470 0.001 0.000 0.228 259 S C 0.896 175.553 174.600 0.095 0.000 0.995 259 S CA 0.273 58.511 58.200 0.065 0.000 0.934 259 S CB -0.121 63.096 63.200 0.030 0.000 0.771 259 S HN 0.526 nan 8.310 nan 0.000 0.522 260 N N 0.463 119.205 118.700 0.070 0.000 2.707 260 N HA 0.374 5.115 4.740 0.001 0.000 0.249 260 N C -1.960 173.594 175.510 0.074 0.000 1.299 260 N CA -0.105 52.991 53.050 0.076 0.000 0.769 260 N CB 1.554 40.065 38.487 0.040 0.000 1.236 260 N HN 0.038 nan 8.380 nan 0.000 0.524 261 V N 2.165 122.158 119.914 0.131 0.000 2.577 261 V HA 0.387 4.508 4.120 0.001 0.000 0.303 261 V C 1.104 177.282 176.094 0.140 0.000 1.042 261 V CA -0.416 61.950 62.300 0.111 0.000 0.872 261 V CB 1.443 33.316 31.823 0.084 0.000 0.998 261 V HN 0.637 nan 8.190 nan 0.000 0.423 262 A N 4.106 126.975 122.820 0.082 0.000 1.883 262 A HA -0.080 4.241 4.320 0.001 0.000 0.217 262 A C 2.148 179.774 177.584 0.070 0.000 1.186 262 A CA 2.253 54.327 52.037 0.061 0.000 0.624 262 A CB -0.917 18.099 19.000 0.028 0.000 0.822 262 A HN 1.211 nan 8.150 nan 0.000 0.444 263 G N -2.806 106.039 108.800 0.075 0.000 2.535 263 G HA2 -0.152 3.809 3.960 0.001 0.000 0.218 263 G HA3 -0.152 3.809 3.960 0.001 0.000 0.218 263 G C 1.347 176.342 174.900 0.157 0.000 1.122 263 G CA 1.225 46.371 45.100 0.077 0.000 0.769 263 G HN 0.552 nan 8.290 nan 0.000 0.549 264 Y N 1.167 121.489 120.300 0.038 0.000 2.266 264 Y HA 0.175 4.727 4.550 0.002 0.000 0.294 264 Y C 2.630 178.621 175.900 0.152 0.000 1.127 264 Y CA 0.878 59.028 58.100 0.085 0.000 1.140 264 Y CB -0.163 38.349 38.460 0.087 0.000 1.071 264 Y HN 0.155 nan 8.280 nan 0.000 0.525 265 K N 0.322 120.782 120.400 0.100 0.000 2.103 265 K HA -0.166 4.155 4.320 0.001 0.000 0.207 265 K C 2.272 178.933 176.600 0.102 0.000 1.048 265 K CA 1.456 57.781 56.287 0.063 0.000 0.930 265 K CB -0.500 32.050 32.500 0.083 0.000 0.716 265 K HN 0.306 nan 8.250 nan 0.000 0.444 266 A N 1.644 124.498 122.820 0.057 0.000 1.986 266 A HA -0.187 4.133 4.320 0.001 0.000 0.220 266 A C 2.158 179.751 177.584 0.016 0.000 1.171 266 A CA 1.418 53.460 52.037 0.008 0.000 0.640 266 A CB -0.738 18.225 19.000 -0.060 0.000 0.811 266 A HN 0.230 nan 8.150 nan 0.000 0.451 267 I N -2.061 118.467 120.570 -0.070 0.000 2.163 267 I HA -0.315 3.856 4.170 0.001 0.000 0.243 267 I C 2.161 178.052 176.117 -0.377 0.000 1.085 267 I CA 1.720 62.857 61.300 -0.273 0.000 1.347 267 I CB -0.376 37.336 38.000 -0.480 0.000 1.044 267 I HN 0.471 nan 8.210 nan 0.000 0.408 268 Y N -1.449 118.800 120.300 -0.084 0.000 2.517 268 Y HA -0.076 4.475 4.550 0.001 0.000 0.281 268 Y C 2.392 178.267 175.900 -0.041 0.000 1.125 268 Y CA 0.560 58.601 58.100 -0.097 0.000 1.283 268 Y CB -0.722 37.643 38.460 -0.158 0.000 1.042 268 Y HN 0.177 nan 8.280 nan 0.000 0.547 269 H N 0.654 119.741 119.070 0.027 0.000 2.265 269 H HA -0.186 4.371 4.556 0.002 0.000 0.295 269 H C 1.169 176.489 175.328 -0.014 0.000 1.084 269 H CA 2.581 58.632 56.048 0.005 0.000 1.261 269 H CB 0.057 29.817 29.762 -0.003 0.000 1.360 269 H HN 0.275 nan 8.280 nan 0.000 0.487 270 D N -0.354 120.135 120.400 0.149 0.000 2.249 270 D HA -0.042 4.599 4.640 0.001 0.000 0.205 270 D C 2.213 178.516 176.300 0.004 0.000 0.962 270 D CA 0.372 54.417 54.000 0.075 0.000 0.860 270 D CB 0.099 40.925 40.800 0.044 0.000 0.955 270 D HN 0.312 nan 8.370 nan 0.000 0.505 271 L N 0.810 122.007 121.223 -0.043 0.000 2.005 271 L HA -0.169 4.172 4.340 0.001 0.000 0.207 271 L C 2.341 179.198 176.870 -0.023 0.000 1.072 271 L CA 1.512 56.312 54.840 -0.067 0.000 0.744 271 L CB -0.167 41.798 42.059 -0.156 0.000 0.895 271 L HN 0.074 nan 8.230 nan 0.000 0.433 272 E N -0.300 119.892 120.200 -0.013 0.000 2.085 272 E HA -0.320 4.031 4.350 0.001 0.000 0.194 272 E C 2.070 178.659 176.600 -0.019 0.000 0.994 272 E CA 1.857 58.247 56.400 -0.016 0.000 0.801 272 E CB -0.019 29.661 29.700 -0.033 0.000 0.743 272 E HN 0.706 nan 8.360 nan 0.000 0.453 273 Q N -0.595 119.191 119.800 -0.023 0.000 2.245 273 Q HA 0.008 4.349 4.340 0.001 0.000 0.201 273 Q C 2.100 178.105 176.000 0.008 0.000 0.955 273 Q CA 1.248 57.043 55.803 -0.014 0.000 0.870 273 Q CB 0.103 28.832 28.738 -0.014 0.000 0.945 273 Q HN 0.011 nan 8.270 nan 0.000 0.461 274 S N 0.963 116.672 115.700 0.015 0.000 2.428 274 S HA 0.057 4.528 4.470 0.001 0.000 0.230 274 S C 1.846 176.470 174.600 0.039 0.000 1.014 274 S CA 0.679 58.896 58.200 0.029 0.000 0.957 274 S CB -0.070 63.149 63.200 0.032 0.000 0.784 274 S HN 0.336 nan 8.310 nan 0.000 0.499 275 I N 0.878 121.470 120.570 0.036 0.000 2.333 275 I HA -0.050 4.121 4.170 0.001 0.000 0.246 275 I C 2.486 178.620 176.117 0.029 0.000 1.106 275 I CA 0.898 62.226 61.300 0.046 0.000 1.411 275 I CB -0.213 37.814 38.000 0.045 0.000 1.082 275 I HN 0.125 nan 8.210 nan 0.000 0.420 276 R N 0.826 121.335 120.500 0.015 0.000 2.237 276 R HA -0.033 4.308 4.340 0.001 0.000 0.219 276 R C 2.114 178.422 176.300 0.013 0.000 1.080 276 R CA 0.959 57.064 56.100 0.008 0.000 0.995 276 R CB -0.173 30.125 30.300 -0.003 0.000 0.875 276 R HN 0.314 nan 8.270 nan 0.000 0.462 277 A N 0.991 123.822 122.820 0.018 0.000 2.209 277 A HA 0.173 4.494 4.320 0.001 0.000 0.212 277 A C 0.954 178.553 177.584 0.024 0.000 1.158 277 A CA 0.448 52.498 52.037 0.020 0.000 0.742 277 A CB -0.089 18.924 19.000 0.022 0.000 0.790 277 A HN 0.296 nan 8.150 nan 0.000 0.472 278 A N 0.157 122.993 122.820 0.027 0.000 2.477 278 A HA 0.435 4.756 4.320 0.001 0.000 0.246 278 A C -0.277 177.323 177.584 0.026 0.000 1.078 278 A CA 0.134 52.190 52.037 0.030 0.000 0.770 278 A CB 0.118 19.138 19.000 0.032 0.000 1.011 278 A HN 0.248 nan 8.150 nan 0.000 0.494 279 D N 1.219 121.637 120.400 0.030 0.000 2.616 279 D HA 0.511 5.152 4.640 0.001 0.000 0.238 279 D C 0.622 176.948 176.300 0.042 0.000 1.354 279 D CA 0.248 54.268 54.000 0.034 0.000 0.970 279 D CB 1.561 42.383 40.800 0.036 0.000 1.369 279 D HN 0.420 nan 8.370 nan 0.000 0.585 280 A N 2.881 125.724 122.820 0.039 0.000 1.873 280 A HA -0.061 4.260 4.320 0.001 0.000 0.215 280 A C 2.104 179.726 177.584 0.062 0.000 1.186 280 A CA 1.375 53.438 52.037 0.044 0.000 0.616 280 A CB -0.455 18.563 19.000 0.030 0.000 0.823 280 A HN 0.465 nan 8.150 nan 0.000 0.442 281 V N 0.284 120.232 119.914 0.057 0.000 2.332 281 V HA -0.241 3.880 4.120 0.001 0.000 0.248 281 V C 2.688 178.837 176.094 0.093 0.000 1.055 281 V CA 2.296 64.636 62.300 0.068 0.000 1.038 281 V CB -0.670 31.185 31.823 0.054 0.000 0.651 281 V HN 0.551 nan 8.190 nan 0.000 0.450 282 E N 0.178 120.432 120.200 0.090 0.000 2.047 282 E HA -0.192 4.159 4.350 0.001 0.000 0.191 282 E C 1.982 178.682 176.600 0.167 0.000 0.987 282 E CA 1.323 57.791 56.400 0.112 0.000 0.799 282 E CB -0.328 29.421 29.700 0.083 0.000 0.752 282 E HN 0.603 nan 8.360 nan 0.000 0.449 283 D N 0.367 120.854 120.400 0.144 0.000 2.149 283 D HA -0.140 4.501 4.640 0.001 0.000 0.198 283 D C 2.143 178.632 176.300 0.315 0.000 0.990 283 D CA 0.716 54.831 54.000 0.192 0.000 0.839 283 D CB -0.257 40.613 40.800 0.118 0.000 0.948 283 D HN 0.209 nan 8.370 nan 0.000 0.460 284 L N 0.081 121.440 121.223 0.227 0.000 2.056 284 L HA -0.057 4.284 4.340 0.001 0.000 0.207 284 L C 2.531 179.566 176.870 0.276 0.000 1.078 284 L CA 0.900 55.882 54.840 0.237 0.000 0.749 284 L CB -0.269 41.874 42.059 0.139 0.000 0.901 284 L HN -0.064 nan 8.230 nan 0.000 0.433 285 R N -0.790 119.843 120.500 0.222 0.000 2.096 285 R HA -0.233 4.108 4.340 0.001 0.000 0.235 285 R C 2.121 178.549 176.300 0.213 0.000 1.127 285 R CA 1.982 58.191 56.100 0.181 0.000 0.968 285 R CB -0.426 29.960 30.300 0.143 0.000 0.861 285 R HN 0.444 nan 8.270 nan 0.000 0.440 286 W N 0.401 121.767 121.300 0.110 0.000 2.388 286 W HA -0.170 4.491 4.660 0.002 0.000 0.294 286 W C 1.739 178.331 176.519 0.122 0.000 1.212 286 W CA 0.982 58.384 57.345 0.094 0.000 1.271 286 W CB -0.309 29.212 29.460 0.102 0.000 1.126 286 W HN -0.014 nan 8.180 nan 0.000 0.535 287 F N 2.248 122.335 119.950 0.229 0.000 2.163 287 F HA -0.140 4.387 4.527 0.001 0.000 0.297 287 F C 2.609 178.358 175.800 -0.084 0.000 1.094 287 F CA 2.462 60.500 58.000 0.064 0.000 1.290 287 F CB -0.597 38.573 39.000 0.283 0.000 1.017 287 F HN -0.100 nan 8.300 nan 0.000 0.483 288 R N 1.169 121.730 120.500 0.101 0.000 2.096 288 R HA -0.023 4.318 4.340 0.001 0.000 0.235 288 R C 1.974 178.169 176.300 -0.176 0.000 1.127 288 R CA 1.648 57.744 56.100 -0.006 0.000 0.968 288 R CB -1.674 28.675 30.300 0.082 0.000 0.861 288 R HN 0.191 nan 8.270 nan 0.000 0.440 289 A N 0.579 123.272 122.820 -0.212 0.000 1.968 289 A HA -0.031 4.290 4.320 0.001 0.000 0.217 289 A C 1.188 178.513 177.584 -0.430 0.000 1.169 289 A CA 1.433 53.315 52.037 -0.258 0.000 0.638 289 A CB -0.321 18.559 19.000 -0.201 0.000 0.812 289 A HN 0.499 nan 8.150 nan 0.000 0.446 290 N N -1.641 116.633 118.700 -0.711 0.000 2.254 290 N HA 0.113 4.854 4.740 0.001 0.000 0.190 290 N C 0.544 175.378 175.510 -1.126 0.000 1.107 290 N CA 0.446 52.918 53.050 -0.963 0.000 0.869 290 N CB 0.407 38.012 38.487 -1.470 0.000 0.983 290 N HN 0.547 nan 8.380 nan 0.000 0.487 291 H N -2.321 116.287 119.070 -0.770 0.000 3.726 291 H HA 0.371 4.928 4.556 0.001 0.000 0.262 291 H C 0.710 175.707 175.328 -0.553 0.000 1.181 291 H CA 0.223 55.798 56.048 -0.788 0.000 1.143 291 H CB 0.910 29.815 29.762 -1.429 0.000 1.627 291 H HN 0.137 nan 8.280 nan 0.000 0.750 292 G N 0.633 109.247 108.800 -0.310 0.000 3.252 292 G HA2 0.257 4.218 3.960 0.001 0.000 0.181 292 G HA3 0.257 4.218 3.960 0.001 0.000 0.181 292 G C -1.709 173.138 174.900 -0.088 0.000 1.187 292 G CA -0.924 44.104 45.100 -0.121 0.000 0.886 292 G HN -0.207 nan 8.290 nan 0.000 0.615 293 P HA -0.019 nan 4.420 nan 0.000 0.219 293 P C 1.900 179.186 177.300 -0.023 0.000 1.146 293 P CA 1.636 64.734 63.100 -0.003 0.000 0.808 293 P CB -0.023 31.695 31.700 0.031 0.000 0.779 294 G N -0.962 107.806 108.800 -0.054 0.000 2.448 294 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 294 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 294 G C 0.676 175.517 174.900 -0.098 0.000 1.127 294 G CA 0.176 45.234 45.100 -0.070 0.000 0.766 294 G HN 0.242 nan 8.290 nan 0.000 0.552 295 M N 1.387 120.906 119.600 -0.136 0.000 2.252 295 M HA 0.351 4.832 4.480 0.001 0.000 0.348 295 M C 0.741 176.969 176.300 -0.119 0.000 1.334 295 M CA -0.390 54.816 55.300 -0.157 0.000 1.071 295 M CB 1.006 33.492 32.600 -0.191 0.000 1.763 295 M HN 0.164 nan 8.290 nan 0.000 0.452 296 A N 3.939 126.686 122.820 -0.122 0.000 2.287 296 A HA 0.694 5.015 4.320 0.001 0.000 0.273 296 A C -0.534 176.907 177.584 -0.239 0.000 1.091 296 A CA -0.545 51.423 52.037 -0.115 0.000 0.817 296 A CB 0.777 19.733 19.000 -0.074 0.000 1.069 296 A HN 0.814 nan 8.150 nan 0.000 0.492 297 M N 0.446 119.806 119.600 -0.401 0.000 2.518 297 M HA 0.312 4.793 4.480 0.001 0.000 0.300 297 M C -0.888 175.011 176.300 -0.668 0.000 1.175 297 M CA -0.187 54.697 55.300 -0.693 0.000 0.890 297 M CB 1.407 33.241 32.600 -1.276 0.000 1.710 297 M HN 0.657 nan 8.290 nan 0.000 0.453 298 N N 3.482 121.909 118.700 -0.455 0.000 2.971 298 N HA 0.098 4.839 4.740 0.001 0.000 0.294 298 N C -1.406 173.977 175.510 -0.210 0.000 1.210 298 N CA -0.141 52.755 53.050 -0.255 0.000 1.157 298 N CB 0.108 38.502 38.487 -0.155 0.000 1.450 298 N HN 0.507 nan 8.380 nan 0.000 0.527 299 W N 2.247 123.536 121.300 -0.018 0.000 2.295 299 W HA 0.077 4.738 4.660 0.002 0.000 0.335 299 W C -1.528 174.984 176.519 -0.013 0.000 1.351 299 W CA -1.436 55.901 57.345 -0.015 0.000 1.273 299 W CB -0.197 29.255 29.460 -0.014 0.000 1.214 299 W HN 0.280 nan 8.180 nan 0.000 0.563 300 P HA -0.002 nan 4.420 nan 0.000 0.266 300 P C -0.625 176.739 177.300 0.108 0.000 1.195 300 P CA 0.274 63.455 63.100 0.135 0.000 0.768 300 P CB 0.570 32.345 31.700 0.124 0.000 0.838 301 Q N 0.032 119.873 119.800 0.068 0.000 2.687 301 Q HA 0.644 4.984 4.340 0.001 0.000 0.305 301 Q C -0.131 175.888 176.000 0.032 0.000 1.006 301 Q CA -0.947 54.885 55.803 0.049 0.000 0.763 301 Q CB 1.324 30.089 28.738 0.046 0.000 1.506 301 Q HN 0.372 nan 8.270 nan 0.000 0.459 302 F N 0.000 119.964 119.950 0.023 0.000 2.286 302 F HA 0.000 4.528 4.527 0.001 0.000 0.279 302 F CA 0.000 58.010 58.000 0.016 0.000 1.383 302 F CB 0.000 39.007 39.000 0.012 0.000 1.145 302 F HN 0.000 nan 8.300 nan 0.000 0.574