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 3lll_1_B DATA FIRST_RESID 17 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCGDLMNCL HERARIEKAY AQQLTEWARR DATA SEQUENCE WRQLVEKGPQ YGTVEKAWIA VMSEAERVSE LHLEVKASLM NEDFEKIKNW DATA SEQUENCE QKEAFHKQMM GGFKETKEAE DGFRKAQKPW AKKLKEVEAA KKAHHTACKE DATA SEQUENCE EKLAISREAN SKADPSLNPE QLKKLQDKIE KCKQDVLKTK DKYEKSLKEL DATA SEQUENCE DQTTPQYMEN MEQVFEQCQQ FEEKRLRFFR EVLLEVQKHL DLSNVASYKT DATA SEQUENCE IYRELEQSIK AADAVEDLRW FRANHGPGMA MNWPQFE 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 0.000 176.339 176.300 0.065 0.000 2.045 17 D CA 0.000 54.029 54.000 0.049 0.000 0.868 17 D CB 0.000 40.823 40.800 0.038 0.000 0.688 18 S N -1.180 114.575 115.700 0.091 0.000 2.651 18 S HA 0.486 4.962 4.470 0.010 0.000 0.291 18 S C 0.331 174.996 174.600 0.109 0.000 1.141 18 S CA -0.791 57.487 58.200 0.131 0.000 1.027 18 S CB 0.536 63.855 63.200 0.198 0.000 1.043 18 S HN 0.509 nan 8.310 nan 0.000 0.530 19 F N 2.231 122.141 119.950 -0.067 0.000 2.234 19 F HA 0.109 4.642 4.527 0.010 0.000 0.299 19 F C 1.104 176.785 175.800 -0.199 0.000 1.087 19 F CA 1.097 58.973 58.000 -0.208 0.000 1.340 19 F CB -0.232 38.526 39.000 -0.404 0.000 1.031 19 F HN 0.704 nan 8.300 nan 0.000 0.500 20 W N 1.565 122.787 121.300 -0.129 0.000 2.825 20 W HA 0.044 4.710 4.660 0.010 0.000 0.243 20 W C 0.832 177.262 176.519 -0.148 0.000 1.293 20 W CA 0.117 57.320 57.345 -0.237 0.000 1.403 20 W CB -0.370 29.036 29.460 -0.091 0.000 1.134 20 W HN -0.039 nan 8.180 nan 0.000 0.666 21 E N 0.869 121.140 120.200 0.119 0.000 2.313 21 E HA 0.161 4.517 4.350 0.010 0.000 0.276 21 E C 0.302 176.969 176.600 0.112 0.000 1.031 21 E CA -0.557 55.950 56.400 0.178 0.000 0.857 21 E CB 0.953 30.730 29.700 0.129 0.000 1.040 21 E HN -0.133 nan 8.360 nan 0.000 0.408 22 V N 2.613 122.666 119.914 0.232 0.000 2.644 22 V HA 0.091 4.217 4.120 0.010 0.000 0.303 22 V C 1.007 177.123 176.094 0.037 0.000 1.058 22 V CA 0.465 62.880 62.300 0.192 0.000 1.228 22 V CB -0.406 31.527 31.823 0.184 0.000 0.861 22 V HN 0.958 nan 8.190 nan 0.000 0.484 23 G N 3.286 112.086 108.800 0.000 0.000 2.221 23 G HA2 -0.292 3.674 3.960 0.010 0.000 0.265 23 G HA3 -0.292 3.674 3.960 0.010 0.000 0.265 23 G C 0.308 174.903 174.900 -0.509 0.000 1.041 23 G CA 0.590 45.483 45.100 -0.345 0.000 0.807 23 G HN 0.959 nan 8.290 nan 0.000 0.502 24 N N -0.757 117.692 118.700 -0.418 0.000 2.205 24 N HA 0.137 4.883 4.740 0.010 0.000 0.201 24 N C 1.595 176.941 175.510 -0.273 0.000 1.128 24 N CA 0.351 53.219 53.050 -0.303 0.000 0.867 24 N CB 0.128 38.523 38.487 -0.153 0.000 0.996 24 N HN 0.708 nan 8.380 nan 0.000 0.503 25 Y N 1.254 121.371 120.300 -0.304 0.000 2.632 25 Y HA 0.089 4.645 4.550 0.010 0.000 0.301 25 Y C 2.035 177.802 175.900 -0.222 0.000 1.172 25 Y CA -0.035 57.876 58.100 -0.316 0.000 1.328 25 Y CB -0.468 37.410 38.460 -0.971 0.000 1.016 25 Y HN -0.055 nan 8.280 nan 0.000 0.529 26 K N 1.297 121.416 120.400 -0.468 0.000 2.089 26 K HA -0.293 4.033 4.320 0.010 0.000 0.210 26 K C 2.054 178.622 176.600 -0.054 0.000 1.048 26 K CA 2.123 58.259 56.287 -0.251 0.000 0.926 26 K CB -0.451 31.895 32.500 -0.257 0.000 0.714 26 K HN 0.373 nan 8.250 nan 0.000 0.448 27 R N 0.263 120.746 120.500 -0.027 0.000 2.299 27 R HA 0.015 4.361 4.340 0.010 0.000 0.197 27 R C 1.682 178.021 176.300 0.066 0.000 0.971 27 R CA 0.874 56.988 56.100 0.024 0.000 1.030 27 R CB 0.128 30.440 30.300 0.020 0.000 0.932 27 R HN 0.281 nan 8.270 nan 0.000 0.477 28 T N -1.145 113.464 114.554 0.091 0.000 3.031 28 T HA 0.064 4.420 4.350 0.010 0.000 0.254 28 T C 1.410 176.206 174.700 0.160 0.000 1.060 28 T CA 0.559 62.743 62.100 0.140 0.000 1.135 28 T CB 0.276 69.278 68.868 0.223 0.000 0.896 28 T HN 0.003 nan 8.240 nan 0.000 0.472 29 V N 1.597 121.611 119.914 0.167 0.000 2.488 29 V HA 0.030 4.156 4.120 0.010 0.000 0.246 29 V C 2.455 178.648 176.094 0.164 0.000 1.046 29 V CA 1.349 63.775 62.300 0.211 0.000 1.053 29 V CB -0.393 31.587 31.823 0.262 0.000 0.679 29 V HN 0.410 nan 8.190 nan 0.000 0.458 30 K N 0.363 120.837 120.400 0.124 0.000 2.280 30 K HA -0.192 4.134 4.320 0.010 0.000 0.202 30 K C 2.305 178.979 176.600 0.124 0.000 1.047 30 K CA 1.128 57.482 56.287 0.112 0.000 0.942 30 K CB -0.132 32.413 32.500 0.074 0.000 0.739 30 K HN 0.261 nan 8.250 nan 0.000 0.457 31 R N 0.828 121.401 120.500 0.122 0.000 2.152 31 R HA -0.085 4.261 4.340 0.010 0.000 0.232 31 R C 2.080 178.486 176.300 0.178 0.000 1.117 31 R CA 1.016 57.188 56.100 0.121 0.000 0.981 31 R CB -0.194 30.165 30.300 0.099 0.000 0.870 31 R HN 0.274 nan 8.270 nan 0.000 0.451 32 I N 0.858 121.556 120.570 0.214 0.000 2.113 32 I HA -0.305 3.871 4.170 0.010 0.000 0.238 32 I C 1.672 177.991 176.117 0.337 0.000 1.070 32 I CA 1.490 62.972 61.300 0.304 0.000 1.332 32 I CB -0.494 37.634 38.000 0.214 0.000 1.044 32 I HN 0.089 nan 8.210 nan 0.000 0.402 33 D N 1.049 121.605 120.400 0.260 0.000 2.123 33 D HA -0.197 4.449 4.640 0.010 0.000 0.196 33 D C 1.779 178.177 176.300 0.163 0.000 0.992 33 D CA 1.348 55.489 54.000 0.235 0.000 0.833 33 D CB -0.595 40.353 40.800 0.247 0.000 0.954 33 D HN 0.293 nan 8.370 nan 0.000 0.455 34 D N 0.106 120.592 120.400 0.144 0.000 2.149 34 D HA -0.106 4.540 4.640 0.010 0.000 0.198 34 D C 2.186 178.533 176.300 0.077 0.000 0.990 34 D CA 1.393 55.450 54.000 0.095 0.000 0.839 34 D CB -0.688 40.159 40.800 0.078 0.000 0.948 34 D HN 0.309 nan 8.370 nan 0.000 0.460 35 G N -0.334 108.552 108.800 0.144 0.000 2.446 35 G HA2 -0.338 3.628 3.960 0.010 0.000 0.217 35 G HA3 -0.338 3.628 3.960 0.010 0.000 0.217 35 G C 1.542 176.490 174.900 0.081 0.000 1.168 35 G CA 1.360 46.566 45.100 0.178 0.000 0.771 35 G HN 0.402 nan 8.290 nan 0.000 0.551 36 H N 0.335 119.228 119.070 -0.295 0.000 2.387 36 H HA 0.040 4.602 4.556 0.010 0.000 0.299 36 H C 2.500 177.640 175.328 -0.312 0.000 1.090 36 H CA 1.711 57.264 56.048 -0.824 0.000 1.332 36 H CB -0.110 28.748 29.762 -1.506 0.000 1.386 36 H HN 0.315 nan 8.280 nan 0.000 0.516 37 R N 0.179 120.599 120.500 -0.134 0.000 2.075 37 R HA -0.073 4.273 4.340 0.010 0.000 0.232 37 R C 2.006 178.263 176.300 -0.071 0.000 1.126 37 R CA 1.504 57.556 56.100 -0.081 0.000 0.963 37 R CB -0.206 30.110 30.300 0.027 0.000 0.858 37 R HN 0.416 nan 8.270 nan 0.000 0.435 38 L N 0.065 121.277 121.223 -0.018 0.000 2.362 38 L HA -0.174 4.172 4.340 0.010 0.000 0.219 38 L C 2.442 179.419 176.870 0.178 0.000 1.134 38 L CA 0.411 55.294 54.840 0.071 0.000 0.807 38 L CB -0.259 41.821 42.059 0.035 0.000 0.927 38 L HN 0.385 nan 8.230 nan 0.000 0.447 39 C N -0.106 119.232 119.300 0.062 0.000 2.508 39 C HA -0.034 4.432 4.460 0.010 0.000 0.280 39 C C 2.947 177.891 174.990 -0.077 0.000 1.262 39 C CA 0.888 59.941 59.018 0.059 0.000 1.706 39 C CB -1.335 26.390 27.740 -0.024 0.000 2.078 39 C HN 0.662 nan 8.230 nan 0.000 0.480 40 G N 0.726 109.420 108.800 -0.176 0.000 2.469 40 G HA2 -0.258 3.708 3.960 0.010 0.000 0.220 40 G HA3 -0.258 3.708 3.960 0.010 0.000 0.220 40 G C 1.068 175.931 174.900 -0.061 0.000 1.136 40 G CA 1.617 46.632 45.100 -0.141 0.000 0.759 40 G HN 0.511 nan 8.290 nan 0.000 0.562 41 D N 0.075 120.457 120.400 -0.030 0.000 2.084 41 D HA -0.103 4.543 4.640 0.010 0.000 0.194 41 D C 2.303 178.604 176.300 0.001 0.000 0.990 41 D CA 0.593 54.597 54.000 0.007 0.000 0.826 41 D CB -0.555 40.264 40.800 0.031 0.000 0.971 41 D HN 0.214 nan 8.370 nan 0.000 0.453 42 L N 0.150 121.360 121.223 -0.021 0.000 2.191 42 L HA -0.068 4.278 4.340 0.010 0.000 0.212 42 L C 1.968 178.779 176.870 -0.098 0.000 1.103 42 L CA 1.347 56.121 54.840 -0.108 0.000 0.769 42 L CB -0.372 41.496 42.059 -0.319 0.000 0.908 42 L HN 0.046 nan 8.230 nan 0.000 0.438 43 M N -1.197 118.345 119.600 -0.097 0.000 2.081 43 M HA -0.177 4.309 4.480 0.010 0.000 0.261 43 M C 2.054 178.479 176.300 0.208 0.000 1.075 43 M CA 1.926 57.175 55.300 -0.085 0.000 1.133 43 M CB -0.624 31.762 32.600 -0.356 0.000 1.330 43 M HN 0.331 nan 8.290 nan 0.000 0.414 44 N N -0.154 118.633 118.700 0.144 0.000 2.094 44 N HA -0.217 4.529 4.740 0.010 0.000 0.191 44 N C 1.894 177.502 175.510 0.164 0.000 1.023 44 N CA 1.286 54.436 53.050 0.167 0.000 0.857 44 N CB -0.159 38.379 38.487 0.084 0.000 1.013 44 N HN 0.397 nan 8.380 nan 0.000 0.426 45 C N 0.973 120.330 119.300 0.095 0.000 2.413 45 C HA -0.058 4.408 4.460 0.010 0.000 0.276 45 C C 2.548 177.583 174.990 0.075 0.000 1.236 45 C CA 0.582 59.638 59.018 0.063 0.000 1.735 45 C CB -1.161 26.591 27.740 0.020 0.000 2.031 45 C HN 0.389 nan 8.230 nan 0.000 0.474 46 L N -0.226 121.054 121.223 0.095 0.000 1.994 46 L HA -0.149 4.198 4.340 0.010 0.000 0.208 46 L C 2.896 179.843 176.870 0.127 0.000 1.071 46 L CA 2.059 56.959 54.840 0.100 0.000 0.745 46 L CB -1.159 40.972 42.059 0.120 0.000 0.892 46 L HN 0.554 nan 8.230 nan 0.000 0.431 47 H N 0.936 120.082 119.070 0.127 0.000 2.265 47 H HA -0.217 4.345 4.556 0.010 0.000 0.295 47 H C 1.999 177.327 175.328 -0.000 0.000 1.084 47 H CA 2.217 58.278 56.048 0.022 0.000 1.261 47 H CB 0.067 29.836 29.762 0.012 0.000 1.360 47 H HN 0.399 nan 8.280 nan 0.000 0.487 48 E N 0.017 120.304 120.200 0.145 0.000 2.171 48 E HA -0.231 4.125 4.350 0.010 0.000 0.197 48 E C 2.541 179.124 176.600 -0.029 0.000 0.997 48 E CA 1.138 57.578 56.400 0.066 0.000 0.810 48 E CB -0.079 29.682 29.700 0.102 0.000 0.738 48 E HN 0.437 nan 8.360 nan 0.000 0.467 49 R N 0.764 121.251 120.500 -0.021 0.000 2.075 49 R HA -0.020 4.326 4.340 0.010 0.000 0.226 49 R C 2.267 178.531 176.300 -0.059 0.000 1.114 49 R CA 1.173 57.255 56.100 -0.030 0.000 0.972 49 R CB -0.218 30.075 30.300 -0.011 0.000 0.869 49 R HN 0.095 nan 8.270 nan 0.000 0.437 50 A N 1.278 124.039 122.820 -0.099 0.000 1.948 50 A HA -0.215 4.111 4.320 0.010 0.000 0.220 50 A C 2.230 179.723 177.584 -0.152 0.000 1.177 50 A CA 1.646 53.608 52.037 -0.126 0.000 0.636 50 A CB -0.665 18.228 19.000 -0.179 0.000 0.815 50 A HN 0.432 nan 8.150 nan 0.000 0.449 51 R N -0.468 119.896 120.500 -0.228 0.000 2.115 51 R HA -0.009 4.337 4.340 0.010 0.000 0.230 51 R C 1.820 178.077 176.300 -0.072 0.000 1.111 51 R CA 1.368 57.360 56.100 -0.179 0.000 0.976 51 R CB -0.291 29.887 30.300 -0.204 0.000 0.870 51 R HN 0.601 nan 8.270 nan 0.000 0.445 52 I N 0.688 121.228 120.570 -0.050 0.000 2.353 52 I HA -0.183 3.993 4.170 0.010 0.000 0.248 52 I C 1.935 178.064 176.117 0.022 0.000 1.119 52 I CA 0.837 62.130 61.300 -0.013 0.000 1.417 52 I CB -0.197 37.791 38.000 -0.020 0.000 1.078 52 I HN 0.145 nan 8.210 nan 0.000 0.421 53 E N 1.096 121.313 120.200 0.029 0.000 2.110 53 E HA -0.248 4.109 4.350 0.010 0.000 0.193 53 E C 2.035 178.705 176.600 0.116 0.000 0.988 53 E CA 1.053 57.515 56.400 0.103 0.000 0.804 53 E CB -0.200 29.565 29.700 0.109 0.000 0.745 53 E HN 0.450 nan 8.360 nan 0.000 0.458 54 K N 0.706 121.136 120.400 0.049 0.000 2.103 54 K HA -0.025 4.301 4.320 0.010 0.000 0.204 54 K C 2.111 178.735 176.600 0.040 0.000 1.052 54 K CA 0.926 57.235 56.287 0.037 0.000 0.945 54 K CB -0.019 32.478 32.500 -0.006 0.000 0.722 54 K HN 0.031 nan 8.250 nan 0.000 0.443 55 A N 0.579 123.423 122.820 0.040 0.000 1.940 55 A HA -0.224 4.102 4.320 0.010 0.000 0.219 55 A C 2.043 179.676 177.584 0.081 0.000 1.176 55 A CA 1.524 53.589 52.037 0.046 0.000 0.631 55 A CB -0.836 18.187 19.000 0.038 0.000 0.814 55 A HN 0.574 nan 8.150 nan 0.000 0.446 56 Y N 0.325 120.593 120.300 -0.054 0.000 2.184 56 Y HA 0.049 4.604 4.550 0.009 0.000 0.290 56 Y C 2.709 178.570 175.900 -0.064 0.000 1.129 56 Y CA 0.936 58.980 58.100 -0.094 0.000 1.144 56 Y CB -0.795 37.549 38.460 -0.193 0.000 0.995 56 Y HN 0.297 nan 8.280 nan 0.000 0.513 57 A N 0.214 122.991 122.820 -0.072 0.000 1.883 57 A HA -0.296 4.030 4.320 0.010 0.000 0.217 57 A C 2.286 179.820 177.584 -0.083 0.000 1.186 57 A CA 2.038 54.015 52.037 -0.100 0.000 0.624 57 A CB -1.049 17.977 19.000 0.045 0.000 0.822 57 A HN 0.662 nan 8.150 nan 0.000 0.444 58 Q N -0.743 119.039 119.800 -0.032 0.000 2.084 58 Q HA -0.251 4.095 4.340 0.010 0.000 0.202 58 Q C 2.201 178.195 176.000 -0.010 0.000 0.978 58 Q CA 1.843 57.640 55.803 -0.010 0.000 0.844 58 Q CB -0.183 28.559 28.738 0.006 0.000 0.898 58 Q HN 0.786 nan 8.270 nan 0.000 0.426 59 Q N -0.235 119.546 119.800 -0.032 0.000 2.224 59 Q HA -0.109 4.237 4.340 0.010 0.000 0.203 59 Q C 2.100 178.100 176.000 -0.000 0.000 0.970 59 Q CA 0.898 56.697 55.803 -0.008 0.000 0.865 59 Q CB 0.118 28.849 28.738 -0.013 0.000 0.922 59 Q HN 0.457 nan 8.270 nan 0.000 0.445 60 L N -0.138 121.018 121.223 -0.112 0.000 2.068 60 L HA -0.114 4.232 4.340 0.010 0.000 0.204 60 L C 2.679 179.628 176.870 0.132 0.000 1.076 60 L CA 1.577 56.389 54.840 -0.047 0.000 0.753 60 L CB -0.906 41.000 42.059 -0.255 0.000 0.910 60 L HN 0.352 nan 8.230 nan 0.000 0.439 61 T N -2.843 111.744 114.554 0.055 0.000 2.788 61 T HA -0.189 4.167 4.350 0.010 0.000 0.268 61 T C 1.581 176.329 174.700 0.080 0.000 1.044 61 T CA 1.195 63.334 62.100 0.065 0.000 1.139 61 T CB -0.323 68.562 68.868 0.028 0.000 0.867 61 T HN 0.334 nan 8.240 nan 0.000 0.454 62 E N 0.100 120.352 120.200 0.087 0.000 2.051 62 E HA -0.112 4.244 4.350 0.010 0.000 0.192 62 E C 1.806 178.491 176.600 0.142 0.000 0.991 62 E CA 1.273 57.724 56.400 0.085 0.000 0.799 62 E CB -0.314 29.433 29.700 0.079 0.000 0.748 62 E HN 0.709 nan 8.360 nan 0.000 0.449 63 W N 1.652 122.975 121.300 0.039 0.000 2.335 63 W HA -0.241 4.422 4.660 0.005 0.000 0.311 63 W C 2.362 178.988 176.519 0.178 0.000 1.213 63 W CA 2.274 59.696 57.345 0.127 0.000 1.274 63 W CB -0.452 29.078 29.460 0.117 0.000 1.148 63 W HN 0.038 nan 8.180 nan 0.000 0.498 64 A N 1.027 123.928 122.820 0.134 0.000 1.851 64 A HA -0.272 4.054 4.320 0.010 0.000 0.216 64 A C 2.168 179.669 177.584 -0.139 0.000 1.195 64 A CA 2.341 54.319 52.037 -0.098 0.000 0.622 64 A CB -1.341 17.699 19.000 0.067 0.000 0.831 64 A HN 0.464 nan 8.150 nan 0.000 0.444 65 R N -0.380 120.080 120.500 -0.067 0.000 2.133 65 R HA -0.225 4.121 4.340 0.010 0.000 0.247 65 R C 2.378 178.587 176.300 -0.153 0.000 1.151 65 R CA 1.992 58.039 56.100 -0.089 0.000 0.971 65 R CB -0.351 29.916 30.300 -0.054 0.000 0.866 65 R HN 0.581 nan 8.270 nan 0.000 0.447 66 R N -0.528 119.857 120.500 -0.191 0.000 2.070 66 R HA -0.158 4.188 4.340 0.010 0.000 0.233 66 R C 1.754 177.776 176.300 -0.464 0.000 1.137 66 R CA 2.157 58.062 56.100 -0.325 0.000 0.945 66 R CB -0.361 29.730 30.300 -0.349 0.000 0.845 66 R HN 0.347 nan 8.270 nan 0.000 0.430 67 W N 0.076 121.117 121.300 -0.431 0.000 2.576 67 W HA 0.141 4.803 4.660 0.004 0.000 0.270 67 W C 2.318 178.590 176.519 -0.413 0.000 1.255 67 W CA 0.270 57.347 57.345 -0.447 0.000 1.314 67 W CB -0.007 29.090 29.460 -0.605 0.000 1.101 67 W HN 0.114 nan 8.180 nan 0.000 0.595 68 R N 0.967 121.368 120.500 -0.164 0.000 2.200 68 R HA -0.211 4.135 4.340 0.010 0.000 0.234 68 R C 2.022 178.208 176.300 -0.189 0.000 1.127 68 R CA 1.725 57.722 56.100 -0.171 0.000 0.989 68 R CB -0.206 30.017 30.300 -0.129 0.000 0.869 68 R HN 0.294 nan 8.270 nan 0.000 0.459 69 Q N -0.078 119.597 119.800 -0.208 0.000 2.226 69 Q HA -0.008 4.338 4.340 0.010 0.000 0.199 69 Q C 2.050 177.899 176.000 -0.251 0.000 0.945 69 Q CA 0.452 56.130 55.803 -0.208 0.000 0.861 69 Q CB 0.152 28.770 28.738 -0.200 0.000 0.953 69 Q HN 0.392 nan 8.270 nan 0.000 0.490 70 L N 0.351 121.383 121.223 -0.318 0.000 2.046 70 L HA -0.151 4.195 4.340 0.010 0.000 0.208 70 L C 2.394 179.077 176.870 -0.312 0.000 1.077 70 L CA 0.760 55.394 54.840 -0.343 0.000 0.747 70 L CB -0.364 41.360 42.059 -0.559 0.000 0.896 70 L HN 0.122 nan 8.230 nan 0.000 0.432 71 V N -0.218 119.469 119.914 -0.379 0.000 2.358 71 V HA -0.253 3.873 4.120 0.010 0.000 0.246 71 V C 2.483 178.304 176.094 -0.455 0.000 1.047 71 V CA 1.807 63.742 62.300 -0.607 0.000 1.035 71 V CB -0.376 30.931 31.823 -0.861 0.000 0.658 71 V HN 0.416 nan 8.190 nan 0.000 0.452 72 E N 1.149 121.153 120.200 -0.327 0.000 2.012 72 E HA -0.239 4.117 4.350 0.010 0.000 0.197 72 E C 2.153 178.613 176.600 -0.232 0.000 1.007 72 E CA 1.749 58.004 56.400 -0.242 0.000 0.816 72 E CB -0.312 29.290 29.700 -0.163 0.000 0.762 72 E HN 0.471 nan 8.360 nan 0.000 0.451 73 K N 0.127 120.408 120.400 -0.198 0.000 2.442 73 K HA 0.035 4.361 4.320 0.010 0.000 0.198 73 K C 0.947 177.431 176.600 -0.194 0.000 1.042 73 K CA 0.425 56.622 56.287 -0.150 0.000 0.958 73 K CB -0.300 32.123 32.500 -0.127 0.000 0.766 73 K HN 0.194 nan 8.250 nan 0.000 0.474 74 G N 1.924 110.550 108.800 -0.291 0.000 2.690 74 G HA2 0.000 3.966 3.960 0.010 0.000 0.239 74 G HA3 0.000 3.966 3.960 0.010 0.000 0.239 74 G C -1.928 172.740 174.900 -0.387 0.000 1.233 74 G CA -0.920 43.996 45.100 -0.306 0.000 0.847 74 G HN -0.011 nan 8.290 nan 0.000 0.588 75 P HA 0.064 nan 4.420 nan 0.000 0.249 75 P C 0.444 177.595 177.300 -0.248 0.000 1.229 75 P CA 0.266 63.264 63.100 -0.170 0.000 0.788 75 P CB 0.540 32.225 31.700 -0.025 0.000 1.072 76 Q N 0.563 120.152 119.800 -0.351 0.000 2.490 76 Q HA 0.177 4.523 4.340 0.010 0.000 0.226 76 Q C -0.693 175.100 176.000 -0.346 0.000 1.132 76 Q CA -0.362 55.312 55.803 -0.215 0.000 0.928 76 Q CB -0.421 28.278 28.738 -0.066 0.000 1.299 76 Q HN 0.230 nan 8.270 nan 0.000 0.528 77 Y N 0.313 120.563 120.300 -0.084 0.000 2.564 77 Y HA 0.615 5.173 4.550 0.012 0.000 0.347 77 Y C 1.471 177.273 175.900 -0.162 0.000 1.284 77 Y CA 0.427 58.436 58.100 -0.151 0.000 1.449 77 Y CB 0.355 38.677 38.460 -0.229 0.000 1.606 77 Y HN 0.732 nan 8.280 nan 0.000 0.594 78 G N -0.379 108.386 108.800 -0.060 0.000 2.725 78 G HA2 -0.304 3.662 3.960 0.010 0.000 0.220 78 G HA3 -0.304 3.662 3.960 0.010 0.000 0.220 78 G C 0.664 175.534 174.900 -0.049 0.000 1.357 78 G CA -0.033 44.992 45.100 -0.124 0.000 0.866 78 G HN 0.846 nan 8.290 nan 0.000 0.548 79 T N -0.845 113.694 114.554 -0.025 0.000 2.881 79 T HA -0.026 4.330 4.350 0.010 0.000 0.270 79 T C 2.585 177.298 174.700 0.022 0.000 1.068 79 T CA 2.769 64.870 62.100 0.001 0.000 1.131 79 T CB -0.331 68.544 68.868 0.013 0.000 0.871 79 T HN 0.964 nan 8.240 nan 0.000 0.479 80 V N 1.134 121.068 119.914 0.032 0.000 2.407 80 V HA -0.114 4.012 4.120 0.010 0.000 0.248 80 V C 2.439 178.602 176.094 0.114 0.000 1.055 80 V CA 2.198 64.537 62.300 0.066 0.000 1.049 80 V CB -0.601 31.263 31.823 0.068 0.000 0.662 80 V HN 0.617 nan 8.190 nan 0.000 0.455 81 E N 0.282 120.520 120.200 0.063 0.000 2.051 81 E HA -0.256 4.100 4.350 0.010 0.000 0.192 81 E C 2.316 178.946 176.600 0.050 0.000 0.991 81 E CA 1.387 57.805 56.400 0.029 0.000 0.799 81 E CB -0.037 29.618 29.700 -0.075 0.000 0.748 81 E HN 0.545 nan 8.360 nan 0.000 0.449 82 K N -0.001 120.418 120.400 0.031 0.000 2.026 82 K HA -0.154 4.172 4.320 0.010 0.000 0.208 82 K C 2.219 178.857 176.600 0.063 0.000 1.048 82 K CA 1.082 57.386 56.287 0.029 0.000 0.929 82 K CB -0.232 32.275 32.500 0.012 0.000 0.713 82 K HN 0.147 nan 8.250 nan 0.000 0.439 83 A N 1.377 124.240 122.820 0.071 0.000 1.917 83 A HA -0.218 4.108 4.320 0.010 0.000 0.219 83 A C 1.896 179.554 177.584 0.122 0.000 1.182 83 A CA 1.453 53.531 52.037 0.068 0.000 0.633 83 A CB -0.840 18.186 19.000 0.043 0.000 0.819 83 A HN 0.573 nan 8.150 nan 0.000 0.448 84 W N 0.825 122.095 121.300 -0.049 0.000 2.353 84 W HA -0.132 4.532 4.660 0.008 0.000 0.319 84 W C 1.889 178.372 176.519 -0.061 0.000 1.207 84 W CA 1.626 58.936 57.345 -0.058 0.000 1.291 84 W CB -0.909 28.510 29.460 -0.069 0.000 1.159 84 W HN 0.342 nan 8.180 nan 0.000 0.478 85 I N 1.550 122.273 120.570 0.255 0.000 2.657 85 I HA -0.294 3.882 4.170 0.010 0.000 0.261 85 I C 2.459 178.626 176.117 0.083 0.000 1.212 85 I CA 1.153 62.508 61.300 0.091 0.000 1.453 85 I CB -1.055 36.933 38.000 -0.019 0.000 1.092 85 I HN -0.047 nan 8.210 nan 0.000 0.452 86 A N 0.491 123.363 122.820 0.086 0.000 2.019 86 A HA -0.117 4.209 4.320 0.010 0.000 0.219 86 A C 2.388 179.992 177.584 0.035 0.000 1.164 86 A CA 1.504 53.562 52.037 0.037 0.000 0.644 86 A CB -0.597 18.415 19.000 0.020 0.000 0.805 86 A HN 0.292 nan 8.150 nan 0.000 0.449 87 V N -1.027 118.942 119.914 0.091 0.000 2.535 87 V HA -0.202 3.924 4.120 0.010 0.000 0.246 87 V C 2.454 178.659 176.094 0.186 0.000 1.045 87 V CA 1.920 64.290 62.300 0.117 0.000 1.058 87 V CB -0.633 31.278 31.823 0.147 0.000 0.689 87 V HN 0.494 nan 8.190 nan 0.000 0.461 88 M N 0.119 119.798 119.600 0.132 0.000 2.202 88 M HA -0.154 4.333 4.480 0.010 0.000 0.262 88 M C 2.395 178.741 176.300 0.077 0.000 1.063 88 M CA 1.873 57.204 55.300 0.052 0.000 1.097 88 M CB -0.788 31.771 32.600 -0.070 0.000 1.382 88 M HN 0.330 nan 8.290 nan 0.000 0.413 89 S N -0.063 115.661 115.700 0.040 0.000 2.371 89 S HA -0.163 4.313 4.470 0.010 0.000 0.224 89 S C 1.865 176.460 174.600 -0.008 0.000 1.029 89 S CA 1.505 59.710 58.200 0.009 0.000 0.978 89 S CB -0.205 62.988 63.200 -0.012 0.000 0.833 89 S HN 0.622 nan 8.310 nan 0.000 0.466 90 E N 1.804 121.982 120.200 -0.036 0.000 2.118 90 E HA -0.015 4.341 4.350 0.010 0.000 0.195 90 E C 1.906 178.475 176.600 -0.051 0.000 0.992 90 E CA 1.542 57.861 56.400 -0.136 0.000 0.804 90 E CB -0.928 28.614 29.700 -0.264 0.000 0.741 90 E HN 0.460 nan 8.360 nan 0.000 0.458 91 A N 0.931 123.798 122.820 0.077 0.000 1.902 91 A HA -0.233 4.093 4.320 0.010 0.000 0.217 91 A C 2.113 179.741 177.584 0.074 0.000 1.181 91 A CA 1.737 53.848 52.037 0.124 0.000 0.623 91 A CB -0.598 18.636 19.000 0.391 0.000 0.818 91 A HN 0.393 nan 8.150 nan 0.000 0.443 92 E N -0.490 119.753 120.200 0.073 0.000 2.047 92 E HA -0.171 4.185 4.350 0.010 0.000 0.191 92 E C 2.296 178.915 176.600 0.031 0.000 0.987 92 E CA 1.217 57.644 56.400 0.044 0.000 0.799 92 E CB -0.179 29.540 29.700 0.031 0.000 0.752 92 E HN 0.540 nan 8.360 nan 0.000 0.449 93 R N 0.366 120.873 120.500 0.012 0.000 2.148 93 R HA -0.067 4.279 4.340 0.010 0.000 0.227 93 R C 2.317 178.646 176.300 0.050 0.000 1.103 93 R CA 0.685 56.791 56.100 0.010 0.000 0.983 93 R CB -0.142 30.138 30.300 -0.033 0.000 0.874 93 R HN 0.052 nan 8.270 nan 0.000 0.451 94 V N 0.128 120.083 119.914 0.067 0.000 2.379 94 V HA -0.219 3.907 4.120 0.010 0.000 0.245 94 V C 2.374 178.609 176.094 0.236 0.000 1.044 94 V CA 1.975 64.391 62.300 0.193 0.000 1.036 94 V CB -0.191 31.762 31.823 0.217 0.000 0.664 94 V HN 0.346 nan 8.190 nan 0.000 0.453 95 S N -0.207 115.555 115.700 0.103 0.000 2.382 95 S HA -0.247 4.229 4.470 0.010 0.000 0.228 95 S C 1.903 176.569 174.600 0.110 0.000 1.027 95 S CA 1.947 60.191 58.200 0.073 0.000 0.991 95 S CB -0.264 62.937 63.200 0.002 0.000 0.823 95 S HN 0.738 nan 8.310 nan 0.000 0.469 96 E N 0.613 120.865 120.200 0.086 0.000 2.110 96 E HA -0.106 4.250 4.350 0.010 0.000 0.193 96 E C 2.125 178.775 176.600 0.083 0.000 0.988 96 E CA 1.322 57.764 56.400 0.070 0.000 0.804 96 E CB -0.260 29.470 29.700 0.050 0.000 0.745 96 E HN 0.509 nan 8.360 nan 0.000 0.458 97 L N 0.416 121.705 121.223 0.110 0.000 2.005 97 L HA -0.156 4.190 4.340 0.010 0.000 0.207 97 L C 2.570 179.463 176.870 0.038 0.000 1.072 97 L CA 1.099 55.983 54.840 0.074 0.000 0.744 97 L CB -0.585 41.533 42.059 0.099 0.000 0.895 97 L HN 0.251 nan 8.230 nan 0.000 0.433 98 H N -0.585 118.559 119.070 0.122 0.000 2.456 98 H HA -0.128 4.435 4.556 0.011 0.000 0.296 98 H C 2.111 177.484 175.328 0.074 0.000 1.079 98 H CA 1.217 57.338 56.048 0.122 0.000 1.322 98 H CB 0.253 30.139 29.762 0.207 0.000 1.388 98 H HN 0.168 nan 8.280 nan 0.000 0.538 99 L N 1.300 122.620 121.223 0.162 0.000 2.291 99 L HA -0.082 4.264 4.340 0.010 0.000 0.214 99 L C 2.307 179.207 176.870 0.050 0.000 1.120 99 L CA 1.252 56.144 54.840 0.086 0.000 0.799 99 L CB -0.134 41.963 42.059 0.063 0.000 0.925 99 L HN 0.098 nan 8.230 nan 0.000 0.446 100 E N -1.254 118.975 120.200 0.048 0.000 2.170 100 E HA -0.095 4.261 4.350 0.010 0.000 0.191 100 E C 2.089 178.695 176.600 0.010 0.000 0.981 100 E CA 1.080 57.495 56.400 0.025 0.000 0.830 100 E CB -0.148 29.570 29.700 0.029 0.000 0.775 100 E HN 0.238 nan 8.360 nan 0.000 0.470 101 V N 1.841 121.763 119.914 0.014 0.000 2.255 101 V HA -0.323 3.803 4.120 0.010 0.000 0.247 101 V C 2.549 178.632 176.094 -0.019 0.000 1.051 101 V CA 2.328 64.631 62.300 0.004 0.000 1.018 101 V CB -0.759 31.073 31.823 0.015 0.000 0.641 101 V HN 0.388 nan 8.190 nan 0.000 0.445 102 K N 0.588 120.986 120.400 -0.003 0.000 2.015 102 K HA -0.321 4.005 4.320 0.010 0.000 0.220 102 K C 2.171 178.733 176.600 -0.064 0.000 1.055 102 K CA 2.412 58.677 56.287 -0.036 0.000 0.951 102 K CB -0.559 31.925 32.500 -0.026 0.000 0.725 102 K HN 0.398 nan 8.250 nan 0.000 0.449 103 A N 0.685 123.476 122.820 -0.049 0.000 1.908 103 A HA -0.157 4.169 4.320 0.010 0.000 0.218 103 A C 2.222 179.749 177.584 -0.095 0.000 1.181 103 A CA 2.290 54.294 52.037 -0.055 0.000 0.627 103 A CB -0.736 18.246 19.000 -0.029 0.000 0.818 103 A HN 0.506 nan 8.150 nan 0.000 0.445 104 S N -0.387 115.234 115.700 -0.131 0.000 2.419 104 S HA -0.043 4.433 4.470 0.010 0.000 0.233 104 S C 1.716 176.028 174.600 -0.480 0.000 1.016 104 S CA 1.296 59.310 58.200 -0.309 0.000 0.974 104 S CB -0.340 62.706 63.200 -0.256 0.000 0.786 104 S HN 0.516 nan 8.310 nan 0.000 0.492 105 L N 0.090 121.161 121.223 -0.254 0.000 2.162 105 L HA 0.019 4.365 4.340 0.010 0.000 0.205 105 L C 2.381 179.227 176.870 -0.041 0.000 1.086 105 L CA 0.692 55.438 54.840 -0.157 0.000 0.778 105 L CB -0.314 41.703 42.059 -0.071 0.000 0.928 105 L HN 0.324 nan 8.230 nan 0.000 0.446 106 M N -0.473 119.098 119.600 -0.048 0.000 2.240 106 M HA -0.017 4.469 4.480 0.010 0.000 0.257 106 M C 2.011 178.343 176.300 0.053 0.000 1.107 106 M CA 1.288 56.584 55.300 -0.006 0.000 1.169 106 M CB -1.434 31.095 32.600 -0.118 0.000 1.307 106 M HN 0.147 nan 8.290 nan 0.000 0.447 107 N N 0.869 119.567 118.700 -0.003 0.000 2.205 107 N HA -0.149 4.597 4.740 0.010 0.000 0.186 107 N C 1.475 177.007 175.510 0.037 0.000 1.015 107 N CA 1.252 54.314 53.050 0.021 0.000 0.862 107 N CB -0.136 38.349 38.487 -0.003 0.000 0.986 107 N HN 0.558 nan 8.380 nan 0.000 0.429 108 E N -0.109 120.087 120.200 -0.007 0.000 2.184 108 E HA 0.049 4.405 4.350 0.010 0.000 0.194 108 E C 0.965 177.585 176.600 0.033 0.000 0.978 108 E CA 0.012 56.412 56.400 0.001 0.000 0.998 108 E CB -0.019 29.642 29.700 -0.065 0.000 1.240 108 E HN 0.054 nan 8.360 nan 0.000 0.492 109 D N 1.264 121.651 120.400 -0.021 0.000 2.088 109 D HA -0.192 4.454 4.640 0.010 0.000 0.191 109 D C 1.797 178.136 176.300 0.064 0.000 0.992 109 D CA 1.083 55.087 54.000 0.006 0.000 0.831 109 D CB -0.621 40.164 40.800 -0.026 0.000 0.973 109 D HN 0.001 nan 8.370 nan 0.000 0.447 110 F N 2.049 121.983 119.950 -0.027 0.000 2.043 110 F HA -0.257 4.276 4.527 0.010 0.000 0.297 110 F C 2.349 178.176 175.800 0.045 0.000 1.118 110 F CA 1.745 59.751 58.000 0.010 0.000 1.202 110 F CB -0.008 39.007 39.000 0.025 0.000 0.965 110 F HN -0.155 nan 8.300 nan 0.000 0.482 111 E N 0.385 120.766 120.200 0.302 0.000 2.085 111 E HA -0.288 4.068 4.350 0.010 0.000 0.194 111 E C 2.164 178.837 176.600 0.121 0.000 0.994 111 E CA 1.461 57.981 56.400 0.201 0.000 0.801 111 E CB -0.600 29.214 29.700 0.189 0.000 0.743 111 E HN 0.452 nan 8.360 nan 0.000 0.453 112 K N 0.519 120.998 120.400 0.131 0.000 2.281 112 K HA -0.106 4.220 4.320 0.010 0.000 0.203 112 K C 2.019 178.801 176.600 0.303 0.000 1.046 112 K CA 0.740 57.140 56.287 0.187 0.000 0.938 112 K CB 0.003 32.591 32.500 0.147 0.000 0.737 112 K HN 0.087 nan 8.250 nan 0.000 0.458 113 I N 0.003 120.678 120.570 0.174 0.000 2.429 113 I HA -0.170 4.006 4.170 0.010 0.000 0.247 113 I C 2.375 178.546 176.117 0.091 0.000 1.099 113 I CA 0.516 61.934 61.300 0.197 0.000 1.422 113 I CB -0.276 37.702 38.000 -0.036 0.000 1.112 113 I HN 0.122 nan 8.210 nan 0.000 0.430 114 K N 1.504 121.862 120.400 -0.070 0.000 2.074 114 K HA -0.245 4.081 4.320 0.010 0.000 0.209 114 K C 1.828 178.460 176.600 0.054 0.000 1.048 114 K CA 2.014 58.270 56.287 -0.052 0.000 0.926 114 K CB -0.100 32.367 32.500 -0.054 0.000 0.713 114 K HN 0.273 nan 8.250 nan 0.000 0.444 115 N N 0.134 118.889 118.700 0.090 0.000 2.120 115 N HA -0.190 4.557 4.740 0.010 0.000 0.188 115 N C 1.399 176.953 175.510 0.073 0.000 1.024 115 N CA 1.376 54.476 53.050 0.084 0.000 0.852 115 N CB -0.623 37.925 38.487 0.102 0.000 1.003 115 N HN 0.411 nan 8.380 nan 0.000 0.424 116 W N 2.263 123.506 121.300 -0.095 0.000 2.363 116 W HA -0.119 4.547 4.660 0.010 0.000 0.296 116 W C 2.488 178.917 176.519 -0.150 0.000 1.212 116 W CA 1.228 58.425 57.345 -0.247 0.000 1.260 116 W CB -0.093 28.942 29.460 -0.709 0.000 1.131 116 W HN 0.171 nan 8.180 nan 0.000 0.530 117 Q N 0.391 120.347 119.800 0.261 0.000 2.119 117 Q HA -0.219 4.127 4.340 0.010 0.000 0.201 117 Q C 2.099 178.186 176.000 0.145 0.000 0.972 117 Q CA 1.695 57.672 55.803 0.289 0.000 0.847 117 Q CB -0.139 28.705 28.738 0.176 0.000 0.903 117 Q HN 0.268 nan 8.270 nan 0.000 0.433 118 K N 0.070 120.481 120.400 0.019 0.000 2.031 118 K HA -0.073 4.253 4.320 0.010 0.000 0.205 118 K C 1.533 177.997 176.600 -0.226 0.000 1.049 118 K CA 0.812 57.063 56.287 -0.061 0.000 0.939 118 K CB 0.118 32.598 32.500 -0.033 0.000 0.717 118 K HN 0.148 nan 8.250 nan 0.000 0.438 119 E N -0.022 120.032 120.200 -0.244 0.000 2.485 119 E HA -0.029 4.328 4.350 0.010 0.000 0.194 119 E C 0.783 177.124 176.600 -0.432 0.000 1.098 119 E CA 0.187 56.412 56.400 -0.292 0.000 0.878 119 E CB 0.584 30.140 29.700 -0.240 0.000 0.939 119 E HN 0.298 nan 8.360 nan 0.000 0.503 120 A N -0.544 121.965 122.820 -0.519 0.000 2.377 120 A HA 0.288 4.614 4.320 0.010 0.000 0.209 120 A C 0.191 177.360 177.584 -0.692 0.000 1.359 120 A CA -0.228 51.413 52.037 -0.660 0.000 1.026 120 A CB 0.645 18.907 19.000 -1.229 0.000 1.224 120 A HN 0.059 nan 8.150 nan 0.000 0.528 121 F N 0.447 120.193 119.950 -0.341 0.000 2.551 121 F HA 0.570 5.103 4.527 0.010 0.000 0.316 121 F C -0.145 175.428 175.800 -0.377 0.000 1.089 121 F CA -0.541 57.287 58.000 -0.286 0.000 0.915 121 F CB 1.595 40.358 39.000 -0.396 0.000 1.186 121 F HN 0.092 nan 8.300 nan 0.000 0.456 122 H N 1.815 121.027 119.070 0.235 0.000 2.906 122 H HA 0.230 4.792 4.556 0.010 0.000 0.324 122 H C -0.881 174.614 175.328 0.279 0.000 0.973 122 H CA -0.939 55.226 56.048 0.195 0.000 1.321 122 H CB 1.904 31.705 29.762 0.065 0.000 1.535 122 H HN 0.462 nan 8.280 nan 0.000 0.518 123 K N 3.120 123.694 120.400 0.291 0.000 2.351 123 K HA -0.007 4.319 4.320 0.010 0.000 0.287 123 K C 0.674 177.277 176.600 0.005 0.000 1.068 123 K CA 0.031 56.351 56.287 0.056 0.000 0.998 123 K CB 1.102 33.589 32.500 -0.022 0.000 0.968 123 K HN 0.528 nan 8.250 nan 0.000 0.464 124 Q N 3.656 123.427 119.800 -0.047 0.000 2.432 124 Q HA -0.092 4.255 4.340 0.010 0.000 0.264 124 Q C 1.077 177.041 176.000 -0.060 0.000 1.035 124 Q CA 0.114 55.895 55.803 -0.037 0.000 0.908 124 Q CB 0.809 29.520 28.738 -0.045 0.000 1.280 124 Q HN 0.676 nan 8.270 nan 0.000 0.455 125 M N 3.209 122.788 119.600 -0.035 0.000 2.065 125 M HA -0.225 4.261 4.480 0.010 0.000 0.259 125 M C 1.457 177.729 176.300 -0.046 0.000 1.071 125 M CA 1.695 56.974 55.300 -0.034 0.000 1.109 125 M CB -0.032 32.556 32.600 -0.020 0.000 1.313 125 M HN 0.817 nan 8.290 nan 0.000 0.408 126 M N 0.233 119.807 119.600 -0.043 0.000 2.065 126 M HA 0.020 4.506 4.480 0.010 0.000 0.259 126 M C 1.282 177.543 176.300 -0.066 0.000 1.071 126 M CA 1.749 57.024 55.300 -0.043 0.000 1.109 126 M CB -1.623 30.958 32.600 -0.031 0.000 1.313 126 M HN 0.503 nan 8.290 nan 0.000 0.408 127 G N -3.280 105.465 108.800 -0.092 0.000 2.441 127 G HA2 0.467 4.434 3.960 0.010 0.000 0.294 127 G HA3 0.467 4.434 3.960 0.010 0.000 0.294 127 G C -0.243 174.533 174.900 -0.208 0.000 1.393 127 G CA 0.020 45.034 45.100 -0.144 0.000 0.796 127 G HN 0.692 nan 8.290 nan 0.000 0.494 128 G N -1.268 107.340 108.800 -0.320 0.000 2.591 128 G HA2 0.158 4.124 3.960 0.010 0.000 0.278 128 G HA3 0.158 4.124 3.960 0.010 0.000 0.278 128 G C -0.298 174.209 174.900 -0.655 0.000 1.293 128 G CA 0.572 45.421 45.100 -0.418 0.000 0.930 128 G HN 1.335 nan 8.290 nan 0.000 0.562 129 F N -0.424 119.534 119.950 0.013 0.000 2.579 129 F HA 0.646 5.179 4.527 0.010 0.000 0.324 129 F C 1.355 177.172 175.800 0.028 0.000 1.058 129 F CA -0.355 57.667 58.000 0.037 0.000 0.944 129 F CB 2.072 41.135 39.000 0.104 0.000 1.245 129 F HN 0.658 nan 8.300 nan 0.000 0.477 130 K N 0.828 121.362 120.400 0.224 0.000 2.009 130 K HA -0.163 4.163 4.320 0.010 0.000 0.210 130 K C 1.579 178.195 176.600 0.027 0.000 1.049 130 K CA 2.096 58.432 56.287 0.081 0.000 0.929 130 K CB -0.057 32.462 32.500 0.031 0.000 0.714 130 K HN 0.742 nan 8.250 nan 0.000 0.440 131 E N -0.162 120.034 120.200 -0.007 0.000 2.401 131 E HA -0.129 4.227 4.350 0.010 0.000 0.199 131 E C 1.578 178.131 176.600 -0.078 0.000 1.023 131 E CA 1.122 57.432 56.400 -0.150 0.000 0.859 131 E CB -0.304 29.152 29.700 -0.407 0.000 0.780 131 E HN 0.330 nan 8.360 nan 0.000 0.523 132 T N 1.518 116.111 114.554 0.065 0.000 2.814 132 T HA -0.058 4.298 4.350 0.010 0.000 0.254 132 T C 1.783 176.542 174.700 0.097 0.000 1.037 132 T CA 1.113 63.285 62.100 0.119 0.000 1.143 132 T CB -0.036 68.969 68.868 0.227 0.000 0.866 132 T HN 0.171 nan 8.240 nan 0.000 0.431 133 K N 1.113 121.561 120.400 0.079 0.000 2.280 133 K HA -0.122 4.204 4.320 0.010 0.000 0.202 133 K C 1.980 178.602 176.600 0.036 0.000 1.047 133 K CA 1.230 57.552 56.287 0.058 0.000 0.942 133 K CB 0.032 32.553 32.500 0.035 0.000 0.739 133 K HN 0.414 nan 8.250 nan 0.000 0.457 134 E N -0.167 120.035 120.200 0.004 0.000 2.072 134 E HA -0.125 4.231 4.350 0.010 0.000 0.190 134 E C 1.985 178.561 176.600 -0.040 0.000 0.982 134 E CA 0.829 57.208 56.400 -0.036 0.000 0.803 134 E CB -0.052 29.599 29.700 -0.081 0.000 0.755 134 E HN 0.397 nan 8.360 nan 0.000 0.453 135 A N 1.451 124.265 122.820 -0.010 0.000 1.908 135 A HA -0.267 4.059 4.320 0.010 0.000 0.218 135 A C 2.063 179.750 177.584 0.171 0.000 1.181 135 A CA 1.841 53.896 52.037 0.031 0.000 0.627 135 A CB -0.459 18.636 19.000 0.158 0.000 0.818 135 A HN 0.151 nan 8.150 nan 0.000 0.445 136 E N 0.539 120.864 120.200 0.209 0.000 2.023 136 E HA -0.211 4.145 4.350 0.010 0.000 0.196 136 E C 1.537 178.216 176.600 0.132 0.000 1.003 136 E CA 1.839 58.386 56.400 0.246 0.000 0.809 136 E CB -0.306 29.519 29.700 0.209 0.000 0.755 136 E HN 0.540 nan 8.360 nan 0.000 0.449 137 D N -0.507 119.933 120.400 0.067 0.000 2.116 137 D HA -0.168 4.478 4.640 0.010 0.000 0.193 137 D C 1.862 178.150 176.300 -0.021 0.000 0.998 137 D CA 1.597 55.612 54.000 0.025 0.000 0.836 137 D CB -0.925 39.876 40.800 0.002 0.000 0.951 137 D HN 0.402 nan 8.370 nan 0.000 0.449 138 G N 0.011 108.759 108.800 -0.085 0.000 2.459 138 G HA2 -0.271 3.695 3.960 0.010 0.000 0.217 138 G HA3 -0.271 3.695 3.960 0.010 0.000 0.217 138 G C 1.501 176.264 174.900 -0.228 0.000 1.183 138 G CA 0.424 45.410 45.100 -0.190 0.000 0.776 138 G HN 0.176 nan 8.290 nan 0.000 0.552 139 F N 1.131 120.938 119.950 -0.238 0.000 2.161 139 F HA 0.021 4.554 4.527 0.010 0.000 0.300 139 F C 2.907 178.509 175.800 -0.330 0.000 1.089 139 F CA 1.277 59.001 58.000 -0.459 0.000 1.282 139 F CB -0.260 38.040 39.000 -1.168 0.000 1.010 139 F HN -0.006 nan 8.300 nan 0.000 0.485 140 R N 0.518 121.010 120.500 -0.015 0.000 2.096 140 R HA -0.161 4.185 4.340 0.010 0.000 0.229 140 R C 2.005 178.357 176.300 0.087 0.000 1.134 140 R CA 1.627 57.777 56.100 0.083 0.000 0.917 140 R CB -0.615 29.747 30.300 0.104 0.000 0.832 140 R HN 0.206 nan 8.270 nan 0.000 0.430 141 K N 0.172 120.603 120.400 0.052 0.000 2.574 141 K HA -0.016 4.310 4.320 0.010 0.000 0.193 141 K C 1.414 178.057 176.600 0.072 0.000 1.035 141 K CA 0.713 57.034 56.287 0.055 0.000 0.982 141 K CB 0.219 32.735 32.500 0.027 0.000 0.795 141 K HN 0.212 nan 8.250 nan 0.000 0.491 142 A N 0.301 123.165 122.820 0.073 0.000 2.308 142 A HA 0.008 4.334 4.320 0.010 0.000 0.217 142 A C 1.623 179.377 177.584 0.283 0.000 1.216 142 A CA 0.233 52.336 52.037 0.110 0.000 0.864 142 A CB 0.233 19.236 19.000 0.004 0.000 0.902 142 A HN 0.244 nan 8.150 nan 0.000 0.499 143 Q N -1.071 118.907 119.800 0.296 0.000 2.210 143 Q HA 0.157 4.503 4.340 0.010 0.000 0.252 143 Q C 1.630 177.794 176.000 0.273 0.000 0.811 143 Q CA 0.204 56.267 55.803 0.432 0.000 0.953 143 Q CB 0.239 29.226 28.738 0.414 0.000 1.136 143 Q HN 0.540 nan 8.270 nan 0.000 0.491 144 K N 1.080 121.595 120.400 0.193 0.000 2.015 144 K HA -0.159 4.167 4.320 0.010 0.000 0.216 144 K C -1.035 175.624 176.600 0.098 0.000 1.052 144 K CA 2.106 58.469 56.287 0.126 0.000 0.937 144 K CB -0.437 32.119 32.500 0.094 0.000 0.719 144 K HN 0.166 nan 8.250 nan 0.000 0.446 145 P HA -0.170 nan 4.420 nan 0.000 0.214 145 P C 0.668 177.997 177.300 0.048 0.000 1.163 145 P CA 1.160 64.308 63.100 0.079 0.000 0.883 145 P CB -0.235 31.534 31.700 0.115 0.000 0.788 146 W N 0.397 121.605 121.300 -0.152 0.000 2.468 146 W HA -0.059 4.607 4.660 0.010 0.000 0.262 146 W C 2.047 178.398 176.519 -0.279 0.000 1.241 146 W CA 1.738 58.881 57.345 -0.337 0.000 1.232 146 W CB -0.455 28.435 29.460 -0.949 0.000 1.124 146 W HN -0.106 nan 8.180 nan 0.000 0.597 147 A N -0.167 122.602 122.820 -0.085 0.000 1.911 147 A HA -0.039 4.287 4.320 0.010 0.000 0.212 147 A C 1.995 179.472 177.584 -0.179 0.000 1.189 147 A CA 1.314 53.263 52.037 -0.146 0.000 0.639 147 A CB -0.659 18.365 19.000 0.041 0.000 0.839 147 A HN 0.263 nan 8.150 nan 0.000 0.449 148 K N -0.248 120.091 120.400 -0.103 0.000 2.001 148 K HA -0.107 4.220 4.320 0.010 0.000 0.208 148 K C 1.285 177.803 176.600 -0.136 0.000 1.048 148 K CA 1.225 57.459 56.287 -0.090 0.000 0.932 148 K CB -0.077 32.398 32.500 -0.042 0.000 0.715 148 K HN 0.041 nan 8.250 nan 0.000 0.437 149 K N 1.165 121.468 120.400 -0.162 0.000 2.589 149 K HA -0.060 4.266 4.320 0.010 0.000 0.192 149 K C 1.460 177.883 176.600 -0.294 0.000 1.029 149 K CA 0.265 56.441 56.287 -0.186 0.000 1.031 149 K CB 0.043 32.454 32.500 -0.148 0.000 0.821 149 K HN 0.183 nan 8.250 nan 0.000 0.502 150 L N 0.095 121.091 121.223 -0.378 0.000 2.477 150 L HA 0.071 4.417 4.340 0.010 0.000 0.220 150 L C 1.487 178.194 176.870 -0.272 0.000 1.106 150 L CA 1.190 55.756 54.840 -0.456 0.000 0.851 150 L CB 0.104 41.742 42.059 -0.701 0.000 0.994 150 L HN -0.196 nan 8.230 nan 0.000 0.462 151 K N -0.022 120.261 120.400 -0.194 0.000 2.076 151 K HA -0.031 4.296 4.320 0.010 0.000 0.204 151 K C 1.919 178.463 176.600 -0.094 0.000 1.051 151 K CA 0.906 57.122 56.287 -0.119 0.000 0.949 151 K CB -0.039 32.409 32.500 -0.086 0.000 0.726 151 K HN 0.237 nan 8.250 nan 0.000 0.443 152 E N 0.737 120.875 120.200 -0.103 0.000 2.097 152 E HA -0.141 4.216 4.350 0.010 0.000 0.196 152 E C 2.013 178.560 176.600 -0.088 0.000 1.000 152 E CA 1.078 57.430 56.400 -0.081 0.000 0.804 152 E CB -0.260 29.386 29.700 -0.089 0.000 0.740 152 E HN -0.045 nan 8.360 nan 0.000 0.454 153 V N 0.461 120.287 119.914 -0.146 0.000 2.270 153 V HA -0.225 3.901 4.120 0.010 0.000 0.245 153 V C 2.247 178.305 176.094 -0.061 0.000 1.043 153 V CA 1.978 64.168 62.300 -0.184 0.000 1.014 153 V CB -0.436 31.233 31.823 -0.257 0.000 0.645 153 V HN 0.198 nan 8.190 nan 0.000 0.447 154 E N 0.523 120.687 120.200 -0.060 0.000 2.150 154 E HA -0.107 4.249 4.350 0.010 0.000 0.193 154 E C 2.036 178.660 176.600 0.040 0.000 0.985 154 E CA 1.309 57.707 56.400 -0.002 0.000 0.814 154 E CB -0.378 29.294 29.700 -0.046 0.000 0.752 154 E HN 0.534 nan 8.360 nan 0.000 0.466 155 A N -0.028 122.805 122.820 0.020 0.000 2.067 155 A HA 0.167 4.493 4.320 0.010 0.000 0.217 155 A C 2.212 179.847 177.584 0.085 0.000 1.156 155 A CA 1.332 53.391 52.037 0.037 0.000 0.683 155 A CB -0.367 18.639 19.000 0.011 0.000 0.808 155 A HN 0.311 nan 8.150 nan 0.000 0.455 156 A N -0.278 122.621 122.820 0.132 0.000 2.030 156 A HA 0.062 4.388 4.320 0.010 0.000 0.215 156 A C 2.017 179.832 177.584 0.385 0.000 1.164 156 A CA 1.348 53.535 52.037 0.249 0.000 0.697 156 A CB -0.264 18.894 19.000 0.263 0.000 0.827 156 A HN 0.480 nan 8.150 nan 0.000 0.457 157 K N 0.270 120.918 120.400 0.414 0.000 2.025 157 K HA -0.114 4.212 4.320 0.010 0.000 0.207 157 K C 1.759 178.521 176.600 0.270 0.000 1.049 157 K CA 1.696 58.225 56.287 0.402 0.000 0.933 157 K CB -0.158 32.551 32.500 0.349 0.000 0.714 157 K HN 0.312 nan 8.250 nan 0.000 0.438 158 K N -0.515 119.981 120.400 0.160 0.000 2.505 158 K HA 0.068 4.394 4.320 0.010 0.000 0.192 158 K C 0.920 177.575 176.600 0.092 0.000 1.025 158 K CA 0.368 56.718 56.287 0.105 0.000 1.086 158 K CB 0.309 32.840 32.500 0.051 0.000 0.840 158 K HN 0.244 nan 8.250 nan 0.000 0.514 159 A N -0.846 122.042 122.820 0.114 0.000 2.108 159 A HA -0.001 4.325 4.320 0.010 0.000 0.206 159 A C 1.727 179.345 177.584 0.056 0.000 1.212 159 A CA 0.228 52.312 52.037 0.079 0.000 0.843 159 A CB -0.256 18.800 19.000 0.093 0.000 0.902 159 A HN 0.392 nan 8.150 nan 0.000 0.477 160 H N -1.223 117.813 119.070 -0.057 0.000 2.439 160 H HA 0.069 4.631 4.556 0.010 0.000 0.299 160 H C 1.134 176.331 175.328 -0.218 0.000 1.033 160 H CA 0.726 56.658 56.048 -0.194 0.000 1.348 160 H CB 0.006 29.508 29.762 -0.433 0.000 1.449 160 H HN 0.545 nan 8.280 nan 0.000 0.544 161 H N 0.018 119.073 119.070 -0.024 0.000 2.563 161 H HA -0.002 4.560 4.556 0.010 0.000 0.272 161 H C 0.994 176.281 175.328 -0.069 0.000 1.005 161 H CA 1.026 57.048 56.048 -0.043 0.000 1.171 161 H CB 0.482 30.235 29.762 -0.015 0.000 1.351 161 H HN 0.356 nan 8.280 nan 0.000 0.602 162 T N -0.654 113.905 114.554 0.008 0.000 3.034 162 T HA 0.147 4.503 4.350 0.010 0.000 0.248 162 T C 2.212 176.866 174.700 -0.076 0.000 1.040 162 T CA 0.552 62.641 62.100 -0.018 0.000 1.107 162 T CB 0.291 69.158 68.868 -0.001 0.000 0.932 162 T HN 0.374 nan 8.240 nan 0.000 0.474 163 A N 0.334 123.066 122.820 -0.146 0.000 1.943 163 A HA 0.020 4.346 4.320 0.010 0.000 0.213 163 A C 2.499 179.940 177.584 -0.238 0.000 1.181 163 A CA 0.834 52.762 52.037 -0.181 0.000 0.653 163 A CB -1.212 17.667 19.000 -0.202 0.000 0.833 163 A HN 0.578 nan 8.150 nan 0.000 0.451 164 C N 0.014 119.087 119.300 -0.379 0.000 2.419 164 C HA -0.001 4.465 4.460 0.010 0.000 0.281 164 C C 2.504 177.395 174.990 -0.165 0.000 1.336 164 C CA 1.621 60.437 59.018 -0.337 0.000 1.770 164 C CB -1.081 26.389 27.740 -0.450 0.000 1.929 164 C HN 0.615 nan 8.230 nan 0.000 0.509 165 K N 0.113 120.443 120.400 -0.117 0.000 2.365 165 K HA -0.048 4.278 4.320 0.010 0.000 0.197 165 K C 1.923 178.489 176.600 -0.056 0.000 1.042 165 K CA 0.988 57.241 56.287 -0.058 0.000 0.987 165 K CB -0.157 32.331 32.500 -0.022 0.000 0.779 165 K HN 0.451 nan 8.250 nan 0.000 0.484 166 E N 1.247 121.403 120.200 -0.074 0.000 2.285 166 E HA -0.144 4.212 4.350 0.010 0.000 0.194 166 E C 1.540 178.105 176.600 -0.058 0.000 0.997 166 E CA 0.985 57.350 56.400 -0.059 0.000 0.845 166 E CB 0.166 29.828 29.700 -0.063 0.000 0.782 166 E HN 0.375 nan 8.360 nan 0.000 0.491 167 E N -0.051 120.104 120.200 -0.074 0.000 2.047 167 E HA -0.168 4.188 4.350 0.010 0.000 0.191 167 E C 1.506 178.079 176.600 -0.045 0.000 0.987 167 E CA 0.901 57.263 56.400 -0.063 0.000 0.799 167 E CB 0.100 29.752 29.700 -0.079 0.000 0.752 167 E HN -0.029 nan 8.360 nan 0.000 0.449 168 K N 0.612 120.986 120.400 -0.043 0.000 2.280 168 K HA -0.141 4.185 4.320 0.010 0.000 0.202 168 K C 2.083 178.669 176.600 -0.025 0.000 1.047 168 K CA 0.407 56.676 56.287 -0.030 0.000 0.942 168 K CB -0.318 32.166 32.500 -0.026 0.000 0.739 168 K HN 0.211 nan 8.250 nan 0.000 0.457 169 L N 0.698 121.905 121.223 -0.027 0.000 2.109 169 L HA -0.024 4.322 4.340 0.010 0.000 0.207 169 L C 2.058 178.915 176.870 -0.021 0.000 1.086 169 L CA 1.693 56.520 54.840 -0.022 0.000 0.760 169 L CB -0.652 41.393 42.059 -0.023 0.000 0.910 169 L HN 0.089 nan 8.230 nan 0.000 0.437 170 A N -0.224 122.582 122.820 -0.024 0.000 1.897 170 A HA -0.103 4.223 4.320 0.010 0.000 0.215 170 A C 2.223 179.796 177.584 -0.018 0.000 1.181 170 A CA 1.753 53.777 52.037 -0.021 0.000 0.620 170 A CB -0.801 18.184 19.000 -0.025 0.000 0.821 170 A HN 0.477 nan 8.150 nan 0.000 0.443 171 I N -0.411 120.147 120.570 -0.020 0.000 2.361 171 I HA -0.206 3.970 4.170 0.010 0.000 0.251 171 I C 2.740 178.849 176.117 -0.014 0.000 1.133 171 I CA 1.476 62.767 61.300 -0.017 0.000 1.413 171 I CB -0.202 37.788 38.000 -0.018 0.000 1.073 171 I HN 0.426 nan 8.210 nan 0.000 0.424 172 S N 0.982 116.674 115.700 -0.014 0.000 2.362 172 S HA -0.022 4.454 4.470 0.010 0.000 0.221 172 S C 1.878 176.471 174.600 -0.010 0.000 1.032 172 S CA 0.675 58.869 58.200 -0.011 0.000 0.973 172 S CB -0.028 63.166 63.200 -0.011 0.000 0.849 172 S HN 0.349 nan 8.310 nan 0.000 0.465 173 R N 0.973 121.467 120.500 -0.011 0.000 2.346 173 R HA 0.188 4.534 4.340 0.010 0.000 0.225 173 R C 1.600 177.894 176.300 -0.010 0.000 0.987 173 R CA 0.191 56.285 56.100 -0.010 0.000 1.106 173 R CB 0.075 30.369 30.300 -0.011 0.000 1.090 173 R HN 0.454 nan 8.270 nan 0.000 0.502 174 E N 0.672 120.866 120.200 -0.010 0.000 2.290 174 E HA 0.032 4.388 4.350 0.010 0.000 0.197 174 E C 0.676 177.271 176.600 -0.008 0.000 0.948 174 E CA 0.437 56.832 56.400 -0.009 0.000 0.895 174 E CB 0.391 30.085 29.700 -0.010 0.000 0.865 174 E HN 0.227 nan 8.360 nan 0.000 0.486 175 A N 1.389 124.204 122.820 -0.007 0.000 2.532 175 A HA 0.153 4.479 4.320 0.010 0.000 0.273 175 A C 0.682 178.263 177.584 -0.006 0.000 1.342 175 A CA -0.300 51.733 52.037 -0.006 0.000 0.929 175 A CB -0.459 18.537 19.000 -0.006 0.000 1.051 175 A HN 0.067 nan 8.150 nan 0.000 0.521 176 N N -0.095 118.602 118.700 -0.006 0.000 2.521 176 N HA -0.009 4.738 4.740 0.010 0.000 0.188 176 N C 0.808 176.315 175.510 -0.005 0.000 1.146 176 N CA 0.700 53.747 53.050 -0.005 0.000 0.893 176 N CB 0.251 38.734 38.487 -0.006 0.000 0.975 176 N HN 0.296 nan 8.380 nan 0.000 0.451 177 S N 0.296 115.993 115.700 -0.005 0.000 2.484 177 S HA 0.134 4.610 4.470 0.010 0.000 0.242 177 S C 0.995 175.593 174.600 -0.004 0.000 1.158 177 S CA -0.575 57.622 58.200 -0.004 0.000 1.162 177 S CB -0.208 62.989 63.200 -0.004 0.000 0.850 177 S HN 0.347 nan 8.310 nan 0.000 0.477 178 K N -0.487 119.911 120.400 -0.004 0.000 2.374 178 K HA 0.491 4.817 4.320 0.010 0.000 0.196 178 K C 1.086 177.685 176.600 -0.003 0.000 1.023 178 K CA 0.467 56.752 56.287 -0.003 0.000 1.103 178 K CB 0.379 32.877 32.500 -0.003 0.000 0.848 178 K HN 0.257 nan 8.250 nan 0.000 0.528 179 A N 1.668 124.487 122.820 -0.003 0.000 1.937 179 A HA 0.069 4.395 4.320 0.010 0.000 0.198 179 A C -0.584 176.999 177.584 -0.003 0.000 1.635 179 A CA -0.018 52.018 52.037 -0.003 0.000 1.111 179 A CB 0.229 19.228 19.000 -0.003 0.000 1.165 179 A HN 0.447 nan 8.150 nan 0.000 0.460 180 D N 0.866 121.264 120.400 -0.003 0.000 2.412 180 D HA 0.435 5.081 4.640 0.010 0.000 0.224 180 D C -2.927 173.372 176.300 -0.003 0.000 1.093 180 D CA -2.100 51.898 54.000 -0.003 0.000 0.850 180 D CB 0.918 41.716 40.800 -0.003 0.000 1.046 180 D HN -0.026 nan 8.370 nan 0.000 0.507 181 P HA 0.067 nan 4.420 nan 0.000 0.225 181 P C 0.475 177.773 177.300 -0.003 0.000 1.768 181 P CA -0.131 62.967 63.100 -0.003 0.000 0.943 181 P CB -0.061 31.638 31.700 -0.002 0.000 1.936 182 S N 0.288 115.987 115.700 -0.003 0.000 2.121 182 S HA 0.116 4.592 4.470 0.010 0.000 0.211 182 S C 0.740 175.338 174.600 -0.003 0.000 1.316 182 S CA -0.380 57.818 58.200 -0.003 0.000 1.061 182 S CB -0.639 62.560 63.200 -0.003 0.000 0.831 182 S HN 0.098 nan 8.310 nan 0.000 0.419 183 L N 2.702 123.923 121.223 -0.003 0.000 2.388 183 L HA 0.150 4.496 4.340 0.010 0.000 0.252 183 L C 0.864 177.732 176.870 -0.003 0.000 1.357 183 L CA -0.460 54.378 54.840 -0.003 0.000 1.214 183 L CB -1.134 40.923 42.059 -0.003 0.000 1.392 183 L HN 0.448 nan 8.230 nan 0.000 0.432 184 N N 1.860 120.558 118.700 -0.003 0.000 2.094 184 N HA -0.144 4.602 4.740 0.010 0.000 0.191 184 N C -0.654 174.853 175.510 -0.003 0.000 1.023 184 N CA 1.355 54.403 53.050 -0.003 0.000 0.857 184 N CB -1.064 37.421 38.487 -0.003 0.000 1.013 184 N HN 0.325 nan 8.380 nan 0.000 0.426 185 P HA -0.089 nan 4.420 nan 0.000 0.211 185 P C 1.097 178.394 177.300 -0.004 0.000 1.179 185 P CA 1.309 64.407 63.100 -0.003 0.000 0.910 185 P CB -0.022 31.676 31.700 -0.003 0.000 0.785 186 E N -0.686 119.511 120.200 -0.004 0.000 2.409 186 E HA -0.177 4.179 4.350 0.010 0.000 0.198 186 E C 1.954 178.551 176.600 -0.004 0.000 1.024 186 E CA 0.781 57.179 56.400 -0.004 0.000 0.861 186 E CB -0.269 29.429 29.700 -0.004 0.000 0.788 186 E HN 0.307 nan 8.360 nan 0.000 0.521 187 Q N 0.736 120.534 119.800 -0.004 0.000 1.961 187 Q HA -0.043 4.304 4.340 0.010 0.000 0.197 187 Q C 1.922 177.919 176.000 -0.005 0.000 0.977 187 Q CA 0.683 56.483 55.803 -0.005 0.000 0.830 187 Q CB -0.430 28.305 28.738 -0.005 0.000 0.896 187 Q HN 0.222 nan 8.270 nan 0.000 0.437 188 L N 0.983 122.203 121.223 -0.005 0.000 2.549 188 L HA -0.048 4.298 4.340 0.010 0.000 0.230 188 L C 1.863 178.729 176.870 -0.005 0.000 1.162 188 L CA 1.624 56.461 54.840 -0.005 0.000 0.834 188 L CB -0.450 41.607 42.059 -0.005 0.000 0.947 188 L HN 0.265 nan 8.230 nan 0.000 0.452 189 K N -0.656 119.741 120.400 -0.005 0.000 2.067 189 K HA -0.161 4.165 4.320 0.010 0.000 0.203 189 K C 2.219 178.816 176.600 -0.006 0.000 1.048 189 K CA 0.994 57.278 56.287 -0.005 0.000 0.954 189 K CB -0.015 32.483 32.500 -0.005 0.000 0.737 189 K HN 0.238 nan 8.250 nan 0.000 0.444 190 K N 0.754 121.151 120.400 -0.006 0.000 2.116 190 K HA -0.019 4.307 4.320 0.010 0.000 0.203 190 K C 2.142 178.738 176.600 -0.008 0.000 1.052 190 K CA 0.684 56.967 56.287 -0.007 0.000 0.952 190 K CB 0.037 32.533 32.500 -0.006 0.000 0.729 190 K HN 0.128 nan 8.250 nan 0.000 0.446 191 L N 0.700 121.918 121.223 -0.008 0.000 2.017 191 L HA -0.189 4.157 4.340 0.010 0.000 0.208 191 L C 2.613 179.477 176.870 -0.009 0.000 1.073 191 L CA 1.465 56.300 54.840 -0.009 0.000 0.745 191 L CB -0.352 41.702 42.059 -0.008 0.000 0.894 191 L HN 0.366 nan 8.230 nan 0.000 0.432 192 Q N -0.661 119.134 119.800 -0.008 0.000 2.444 192 Q HA -0.171 4.175 4.340 0.010 0.000 0.206 192 Q C 1.369 177.364 176.000 -0.009 0.000 0.948 192 Q CA 0.563 56.361 55.803 -0.009 0.000 0.946 192 Q CB 0.249 28.983 28.738 -0.007 0.000 1.027 192 Q HN 0.347 nan 8.270 nan 0.000 0.513 193 D N -0.209 120.186 120.400 -0.009 0.000 2.216 193 D HA -0.076 4.570 4.640 0.010 0.000 0.208 193 D C 1.428 177.722 176.300 -0.011 0.000 0.960 193 D CA 0.851 54.845 54.000 -0.009 0.000 0.861 193 D CB 0.398 41.193 40.800 -0.008 0.000 0.985 193 D HN -0.028 nan 8.370 nan 0.000 0.493 194 K N 0.607 121.000 120.400 -0.012 0.000 2.116 194 K HA 0.027 4.353 4.320 0.010 0.000 0.203 194 K C 2.250 178.840 176.600 -0.017 0.000 1.052 194 K CA 0.550 56.829 56.287 -0.014 0.000 0.952 194 K CB -0.303 32.189 32.500 -0.014 0.000 0.729 194 K HN 0.465 nan 8.250 nan 0.000 0.446 195 I N -1.072 119.488 120.570 -0.016 0.000 2.830 195 I HA -0.083 4.093 4.170 0.010 0.000 0.263 195 I C 1.979 178.085 176.117 -0.018 0.000 1.230 195 I CA 1.272 62.560 61.300 -0.019 0.000 1.480 195 I CB -0.072 37.918 38.000 -0.017 0.000 1.095 195 I HN -0.095 nan 8.210 nan 0.000 0.455 196 E N 2.192 122.383 120.200 -0.015 0.000 2.102 196 E HA -0.079 4.277 4.350 0.010 0.000 0.190 196 E C 2.040 178.631 176.600 -0.015 0.000 0.971 196 E CA 1.255 57.647 56.400 -0.014 0.000 0.821 196 E CB -0.036 29.657 29.700 -0.011 0.000 0.777 196 E HN 0.439 nan 8.360 nan 0.000 0.460 197 K N -0.489 119.902 120.400 -0.015 0.000 2.211 197 K HA -0.053 4.273 4.320 0.010 0.000 0.203 197 K C 2.204 178.791 176.600 -0.021 0.000 1.050 197 K CA 0.955 57.233 56.287 -0.016 0.000 0.945 197 K CB -0.264 32.228 32.500 -0.014 0.000 0.732 197 K HN 0.215 nan 8.250 nan 0.000 0.451 198 C N 1.135 120.419 119.300 -0.026 0.000 2.485 198 C HA 0.040 4.506 4.460 0.010 0.000 0.277 198 C C 2.535 177.500 174.990 -0.041 0.000 1.376 198 C CA 0.422 59.419 59.018 -0.037 0.000 1.759 198 C CB -0.335 27.382 27.740 -0.039 0.000 1.970 198 C HN 0.350 nan 8.230 nan 0.000 0.509 199 K N 0.951 121.332 120.400 -0.031 0.000 2.026 199 K HA -0.142 4.184 4.320 0.010 0.000 0.208 199 K C 2.074 178.660 176.600 -0.023 0.000 1.048 199 K CA 1.932 58.203 56.287 -0.028 0.000 0.929 199 K CB -0.421 32.067 32.500 -0.019 0.000 0.713 199 K HN 0.628 nan 8.250 nan 0.000 0.439 200 Q N -0.171 119.618 119.800 -0.018 0.000 2.311 200 Q HA -0.103 4.243 4.340 0.010 0.000 0.203 200 Q C 1.429 177.421 176.000 -0.014 0.000 0.954 200 Q CA 1.128 56.924 55.803 -0.011 0.000 0.885 200 Q CB -0.025 28.709 28.738 -0.007 0.000 0.963 200 Q HN 0.419 nan 8.270 nan 0.000 0.471 201 D N 0.439 120.823 120.400 -0.026 0.000 2.097 201 D HA -0.130 4.516 4.640 0.010 0.000 0.195 201 D C 1.733 178.003 176.300 -0.050 0.000 0.989 201 D CA 0.986 54.966 54.000 -0.033 0.000 0.827 201 D CB 0.124 40.899 40.800 -0.042 0.000 0.966 201 D HN 0.011 nan 8.370 nan 0.000 0.456 202 V N 0.528 120.395 119.914 -0.077 0.000 2.667 202 V HA -0.110 4.016 4.120 0.010 0.000 0.252 202 V C 2.597 178.676 176.094 -0.026 0.000 1.065 202 V CA 0.829 63.048 62.300 -0.135 0.000 1.083 202 V CB -0.294 31.423 31.823 -0.177 0.000 0.692 202 V HN 0.268 nan 8.190 nan 0.000 0.468 203 L N 0.497 121.721 121.223 0.002 0.000 2.131 203 L HA -0.122 4.224 4.340 0.010 0.000 0.206 203 L C 2.606 179.506 176.870 0.050 0.000 1.087 203 L CA 1.685 56.546 54.840 0.035 0.000 0.767 203 L CB -0.539 41.530 42.059 0.017 0.000 0.917 203 L HN 0.435 nan 8.230 nan 0.000 0.441 204 K N -0.721 119.700 120.400 0.035 0.000 2.217 204 K HA -0.061 4.265 4.320 0.010 0.000 0.202 204 K C 1.711 178.351 176.600 0.067 0.000 1.051 204 K CA 1.514 57.824 56.287 0.039 0.000 0.952 204 K CB -0.408 32.106 32.500 0.022 0.000 0.736 204 K HN 0.052 nan 8.250 nan 0.000 0.453 205 T N 1.426 116.033 114.554 0.088 0.000 2.812 205 T HA -0.097 4.260 4.350 0.010 0.000 0.264 205 T C 1.737 176.577 174.700 0.233 0.000 1.042 205 T CA 1.387 63.575 62.100 0.147 0.000 1.140 205 T CB -0.076 68.864 68.868 0.120 0.000 0.870 205 T HN 0.369 nan 8.240 nan 0.000 0.445 206 K N 0.977 121.542 120.400 0.276 0.000 2.097 206 K HA -0.191 4.135 4.320 0.010 0.000 0.206 206 K C 2.069 178.731 176.600 0.103 0.000 1.049 206 K CA 1.580 57.926 56.287 0.099 0.000 0.933 206 K CB -0.180 32.364 32.500 0.073 0.000 0.717 206 K HN 0.101 nan 8.250 nan 0.000 0.442 207 D N 0.960 121.413 120.400 0.088 0.000 2.117 207 D HA -0.129 4.517 4.640 0.010 0.000 0.197 207 D C 1.294 177.627 176.300 0.056 0.000 0.987 207 D CA 1.328 55.363 54.000 0.057 0.000 0.829 207 D CB 0.166 40.991 40.800 0.042 0.000 0.961 207 D HN 0.204 nan 8.370 nan 0.000 0.460 208 K N -1.225 119.220 120.400 0.074 0.000 2.459 208 K HA -0.078 4.248 4.320 0.010 0.000 0.193 208 K C 1.610 178.254 176.600 0.073 0.000 1.030 208 K CA 0.041 56.362 56.287 0.057 0.000 1.026 208 K CB 0.145 32.678 32.500 0.055 0.000 0.809 208 K HN 0.253 nan 8.250 nan 0.000 0.504 209 Y N 1.825 122.108 120.300 -0.028 0.000 2.314 209 Y HA -0.032 4.524 4.550 0.010 0.000 0.294 209 Y C 1.930 177.788 175.900 -0.069 0.000 1.119 209 Y CA 1.090 59.156 58.100 -0.057 0.000 1.179 209 Y CB 0.440 38.830 38.460 -0.116 0.000 1.025 209 Y HN -0.040 nan 8.280 nan 0.000 0.541 210 E N 0.703 120.911 120.200 0.014 0.000 2.150 210 E HA -0.206 4.150 4.350 0.010 0.000 0.193 210 E C 1.960 178.503 176.600 -0.095 0.000 0.985 210 E CA 0.981 57.348 56.400 -0.054 0.000 0.814 210 E CB -0.191 29.513 29.700 0.006 0.000 0.752 210 E HN 0.490 nan 8.360 nan 0.000 0.466 211 K N 1.271 121.631 120.400 -0.066 0.000 2.026 211 K HA -0.142 4.185 4.320 0.010 0.000 0.208 211 K C 2.348 178.887 176.600 -0.101 0.000 1.048 211 K CA 1.752 58.001 56.287 -0.063 0.000 0.929 211 K CB -0.043 32.437 32.500 -0.034 0.000 0.713 211 K HN 0.091 nan 8.250 nan 0.000 0.439 212 S N 1.181 116.796 115.700 -0.143 0.000 2.383 212 S HA -0.171 4.305 4.470 0.010 0.000 0.229 212 S C 2.098 176.574 174.600 -0.207 0.000 1.030 212 S CA 1.230 59.325 58.200 -0.175 0.000 1.002 212 S CB -0.680 62.394 63.200 -0.210 0.000 0.829 212 S HN 0.321 nan 8.310 nan 0.000 0.467 213 L N 1.024 122.092 121.223 -0.257 0.000 2.056 213 L HA -0.079 4.267 4.340 0.010 0.000 0.207 213 L C 2.841 179.637 176.870 -0.122 0.000 1.078 213 L CA 1.536 56.247 54.840 -0.215 0.000 0.749 213 L CB -0.496 41.424 42.059 -0.232 0.000 0.901 213 L HN 0.322 nan 8.230 nan 0.000 0.433 214 K N 0.244 120.585 120.400 -0.097 0.000 2.026 214 K HA -0.193 4.133 4.320 0.010 0.000 0.208 214 K C 1.887 178.457 176.600 -0.049 0.000 1.048 214 K CA 1.499 57.752 56.287 -0.057 0.000 0.929 214 K CB -0.176 32.297 32.500 -0.045 0.000 0.713 214 K HN 0.367 nan 8.250 nan 0.000 0.439 215 E N 0.743 120.905 120.200 -0.065 0.000 2.333 215 E HA -0.162 4.194 4.350 0.010 0.000 0.198 215 E C 1.906 178.471 176.600 -0.058 0.000 1.007 215 E CA 0.573 56.941 56.400 -0.055 0.000 0.845 215 E CB 0.026 29.687 29.700 -0.065 0.000 0.766 215 E HN 0.269 nan 8.360 nan 0.000 0.507 216 L N 0.539 121.714 121.223 -0.081 0.000 2.269 216 L HA -0.033 4.313 4.340 0.010 0.000 0.200 216 L C 1.340 178.218 176.870 0.014 0.000 1.069 216 L CA 0.771 55.560 54.840 -0.085 0.000 0.804 216 L CB 0.259 42.210 42.059 -0.181 0.000 0.987 216 L HN -0.114 nan 8.230 nan 0.000 0.468 217 D N 0.016 120.419 120.400 0.005 0.000 2.309 217 D HA -0.202 4.444 4.640 0.010 0.000 0.212 217 D C 1.928 178.257 176.300 0.048 0.000 0.968 217 D CA 1.045 55.068 54.000 0.038 0.000 0.882 217 D CB 0.051 40.856 40.800 0.007 0.000 0.918 217 D HN 0.555 nan 8.370 nan 0.000 0.503 218 Q N -0.631 119.191 119.800 0.036 0.000 2.302 218 Q HA 0.033 4.379 4.340 0.010 0.000 0.202 218 Q C 1.680 177.722 176.000 0.072 0.000 0.936 218 Q CA 0.749 56.576 55.803 0.040 0.000 0.886 218 Q CB 0.347 29.096 28.738 0.019 0.000 0.986 218 Q HN 0.137 nan 8.270 nan 0.000 0.487 219 T N 0.035 114.648 114.554 0.099 0.000 3.043 219 T HA -0.037 4.319 4.350 0.010 0.000 0.263 219 T C 1.777 176.639 174.700 0.269 0.000 1.094 219 T CA 1.039 63.235 62.100 0.160 0.000 1.127 219 T CB -0.036 68.916 68.868 0.139 0.000 0.905 219 T HN 0.243 nan 8.240 nan 0.000 0.490 220 T N 2.782 117.497 114.554 0.267 0.000 2.652 220 T HA -0.079 4.277 4.350 0.010 0.000 0.267 220 T C -0.611 174.173 174.700 0.141 0.000 1.039 220 T CA 1.244 63.503 62.100 0.265 0.000 1.153 220 T CB -1.204 67.770 68.868 0.176 0.000 0.863 220 T HN 0.332 nan 8.240 nan 0.000 0.428 221 P HA -0.122 nan 4.420 nan 0.000 0.214 221 P C 1.636 178.967 177.300 0.052 0.000 1.163 221 P CA 1.284 64.404 63.100 0.035 0.000 0.889 221 P CB -0.058 31.661 31.700 0.032 0.000 0.790 222 Q N -1.472 118.383 119.800 0.091 0.000 2.124 222 Q HA -0.215 4.132 4.340 0.010 0.000 0.202 222 Q C 2.089 178.170 176.000 0.135 0.000 0.977 222 Q CA 1.525 57.387 55.803 0.098 0.000 0.850 222 Q CB -1.262 27.539 28.738 0.105 0.000 0.901 222 Q HN 0.261 nan 8.270 nan 0.000 0.429 223 Y N -0.771 119.560 120.300 0.051 0.000 2.373 223 Y HA -0.053 4.503 4.550 0.010 0.000 0.293 223 Y C 1.561 177.493 175.900 0.054 0.000 1.129 223 Y CA 1.240 59.370 58.100 0.049 0.000 1.226 223 Y CB 0.037 38.512 38.460 0.024 0.000 1.000 223 Y HN 0.101 nan 8.280 nan 0.000 0.549 224 M N 0.167 119.670 119.600 -0.162 0.000 2.319 224 M HA -0.129 4.357 4.480 0.010 0.000 0.265 224 M C 2.035 178.328 176.300 -0.012 0.000 1.068 224 M CA 1.469 56.653 55.300 -0.194 0.000 1.118 224 M CB -0.658 31.815 32.600 -0.211 0.000 1.395 224 M HN 0.487 nan 8.290 nan 0.000 0.435 225 E N 0.472 120.666 120.200 -0.010 0.000 2.030 225 E HA -0.136 4.220 4.350 0.010 0.000 0.189 225 E C 1.672 178.277 176.600 0.008 0.000 0.974 225 E CA 0.650 57.059 56.400 0.014 0.000 0.807 225 E CB 0.233 29.943 29.700 0.016 0.000 0.771 225 E HN 0.341 nan 8.360 nan 0.000 0.451 226 N N 0.557 119.259 118.700 0.002 0.000 2.094 226 N HA -0.181 4.565 4.740 0.010 0.000 0.191 226 N C 1.784 177.270 175.510 -0.041 0.000 1.023 226 N CA 1.294 54.338 53.050 -0.010 0.000 0.857 226 N CB -0.227 38.277 38.487 0.028 0.000 1.013 226 N HN 0.261 nan 8.380 nan 0.000 0.426 227 M N 0.792 120.362 119.600 -0.050 0.000 2.066 227 M HA -0.082 4.404 4.480 0.010 0.000 0.259 227 M C 1.992 178.332 176.300 0.066 0.000 1.074 227 M CA 1.234 56.526 55.300 -0.014 0.000 1.114 227 M CB -1.172 31.343 32.600 -0.141 0.000 1.306 227 M HN 0.139 nan 8.290 nan 0.000 0.411 228 E N 0.309 120.555 120.200 0.077 0.000 2.209 228 E HA -0.223 4.133 4.350 0.010 0.000 0.196 228 E C 1.922 178.587 176.600 0.110 0.000 0.993 228 E CA 1.045 57.512 56.400 0.111 0.000 0.819 228 E CB -0.153 29.614 29.700 0.111 0.000 0.745 228 E HN 0.432 nan 8.360 nan 0.000 0.477 229 Q N 0.484 120.303 119.800 0.033 0.000 2.084 229 Q HA -0.099 4.247 4.340 0.010 0.000 0.202 229 Q C 2.174 178.132 176.000 -0.070 0.000 0.978 229 Q CA 1.237 57.033 55.803 -0.012 0.000 0.844 229 Q CB 0.031 28.750 28.738 -0.031 0.000 0.898 229 Q HN 0.209 nan 8.270 nan 0.000 0.426 230 V N 0.724 120.545 119.914 -0.156 0.000 2.591 230 V HA -0.179 3.947 4.120 0.010 0.000 0.249 230 V C 2.084 178.012 176.094 -0.276 0.000 1.053 230 V CA 1.474 63.556 62.300 -0.364 0.000 1.068 230 V CB -0.778 30.568 31.823 -0.795 0.000 0.689 230 V HN 0.305 nan 8.190 nan 0.000 0.462 231 F N 1.198 121.047 119.950 -0.169 0.000 2.146 231 F HA -0.118 4.415 4.527 0.010 0.000 0.298 231 F C 2.538 178.328 175.800 -0.018 0.000 1.096 231 F CA 1.975 59.997 58.000 0.036 0.000 1.275 231 F CB -0.140 38.888 39.000 0.047 0.000 1.008 231 F HN 0.094 nan 8.300 nan 0.000 0.480 232 E N 0.582 120.826 120.200 0.072 0.000 2.097 232 E HA -0.335 4.021 4.350 0.010 0.000 0.196 232 E C 2.111 178.642 176.600 -0.115 0.000 1.000 232 E CA 1.726 58.117 56.400 -0.015 0.000 0.804 232 E CB -0.432 29.295 29.700 0.046 0.000 0.740 232 E HN 0.533 nan 8.360 nan 0.000 0.454 233 Q N 0.468 120.201 119.800 -0.111 0.000 2.096 233 Q HA -0.131 4.215 4.340 0.010 0.000 0.204 233 Q C 2.345 178.284 176.000 -0.102 0.000 0.982 233 Q CA 2.268 58.010 55.803 -0.103 0.000 0.850 233 Q CB -0.828 27.835 28.738 -0.126 0.000 0.901 233 Q HN 0.381 nan 8.270 nan 0.000 0.422 234 C N 0.522 119.721 119.300 -0.170 0.000 2.432 234 C HA -0.127 4.339 4.460 0.010 0.000 0.277 234 C C 2.557 177.473 174.990 -0.123 0.000 1.249 234 C CA 0.821 59.763 59.018 -0.127 0.000 1.725 234 C CB -0.970 26.663 27.740 -0.178 0.000 2.028 234 C HN 0.572 nan 8.230 nan 0.000 0.477 235 Q N 0.675 120.285 119.800 -0.317 0.000 2.077 235 Q HA -0.279 4.067 4.340 0.010 0.000 0.206 235 Q C 2.154 178.100 176.000 -0.089 0.000 0.989 235 Q CA 1.945 57.607 55.803 -0.235 0.000 0.853 235 Q CB -0.830 27.751 28.738 -0.262 0.000 0.907 235 Q HN 0.822 nan 8.270 nan 0.000 0.418 236 Q N -0.263 119.504 119.800 -0.055 0.000 2.077 236 Q HA -0.202 4.144 4.340 0.010 0.000 0.206 236 Q C 2.034 178.053 176.000 0.032 0.000 0.989 236 Q CA 1.640 57.438 55.803 -0.008 0.000 0.853 236 Q CB -0.341 28.397 28.738 -0.000 0.000 0.907 236 Q HN 0.354 nan 8.270 nan 0.000 0.418 237 F N 1.188 121.087 119.950 -0.084 0.000 2.095 237 F HA -0.221 4.312 4.527 0.010 0.000 0.298 237 F C 2.174 177.963 175.800 -0.019 0.000 1.104 237 F CA 1.974 59.933 58.000 -0.068 0.000 1.232 237 F CB -0.126 38.806 39.000 -0.113 0.000 0.987 237 F HN 0.188 nan 8.300 nan 0.000 0.475 238 E N 0.709 120.861 120.200 -0.080 0.000 2.153 238 E HA -0.263 4.093 4.350 0.010 0.000 0.194 238 E C 2.073 178.567 176.600 -0.177 0.000 0.988 238 E CA 1.596 57.895 56.400 -0.169 0.000 0.811 238 E CB -0.376 29.288 29.700 -0.060 0.000 0.746 238 E HN 0.675 nan 8.360 nan 0.000 0.466 239 E N 0.361 120.493 120.200 -0.112 0.000 2.051 239 E HA -0.237 4.119 4.350 0.010 0.000 0.192 239 E C 1.720 178.279 176.600 -0.068 0.000 0.991 239 E CA 1.391 57.745 56.400 -0.077 0.000 0.799 239 E CB -0.014 29.661 29.700 -0.041 0.000 0.748 239 E HN 0.163 nan 8.360 nan 0.000 0.449 240 K N 0.151 120.513 120.400 -0.062 0.000 2.211 240 K HA -0.169 4.157 4.320 0.010 0.000 0.204 240 K C 2.393 179.019 176.600 0.045 0.000 1.047 240 K CA 1.084 57.389 56.287 0.030 0.000 0.935 240 K CB -0.123 32.411 32.500 0.057 0.000 0.728 240 K HN 0.083 nan 8.250 nan 0.000 0.452 241 R N 1.088 121.509 120.500 -0.131 0.000 2.055 241 R HA 0.005 4.351 4.340 0.010 0.000 0.226 241 R C 2.284 178.414 176.300 -0.282 0.000 1.135 241 R CA 0.713 56.621 56.100 -0.320 0.000 0.959 241 R CB -0.157 29.925 30.300 -0.362 0.000 0.854 241 R HN 0.100 nan 8.270 nan 0.000 0.431 242 L N 0.377 121.456 121.223 -0.241 0.000 1.970 242 L HA -0.198 4.148 4.340 0.010 0.000 0.212 242 L C 2.722 179.560 176.870 -0.055 0.000 1.071 242 L CA 1.645 56.375 54.840 -0.183 0.000 0.751 242 L CB -0.555 41.423 42.059 -0.136 0.000 0.889 242 L HN 0.199 nan 8.230 nan 0.000 0.432 243 R N -0.846 119.636 120.500 -0.030 0.000 2.159 243 R HA -0.201 4.145 4.340 0.010 0.000 0.237 243 R C 2.229 178.542 176.300 0.022 0.000 1.131 243 R CA 1.556 57.657 56.100 0.002 0.000 0.982 243 R CB -0.357 29.953 30.300 0.016 0.000 0.868 243 R HN 0.291 nan 8.270 nan 0.000 0.453 244 F N -0.109 119.758 119.950 -0.137 0.000 2.206 244 F HA -0.067 4.466 4.527 0.010 0.000 0.298 244 F C 1.619 177.363 175.800 -0.093 0.000 1.090 244 F CA 1.148 59.022 58.000 -0.209 0.000 1.323 244 F CB -0.119 38.522 39.000 -0.598 0.000 1.028 244 F HN -0.116 nan 8.300 nan 0.000 0.492 245 F N 0.310 120.078 119.950 -0.303 0.000 2.146 245 F HA -0.132 4.401 4.527 0.010 0.000 0.298 245 F C 2.694 178.324 175.800 -0.284 0.000 1.096 245 F CA 0.973 58.785 58.000 -0.314 0.000 1.275 245 F CB -0.341 38.554 39.000 -0.175 0.000 1.008 245 F HN -0.204 nan 8.300 nan 0.000 0.480 246 R N 0.590 121.076 120.500 -0.024 0.000 2.152 246 R HA -0.189 4.157 4.340 0.010 0.000 0.232 246 R C 2.072 178.287 176.300 -0.141 0.000 1.117 246 R CA 1.452 57.510 56.100 -0.070 0.000 0.981 246 R CB -0.210 30.066 30.300 -0.042 0.000 0.870 246 R HN 0.373 nan 8.270 nan 0.000 0.451 247 E N -0.452 119.620 120.200 -0.213 0.000 2.112 247 E HA -0.100 4.256 4.350 0.010 0.000 0.190 247 E C 1.688 178.097 176.600 -0.318 0.000 0.979 247 E CA 0.865 57.119 56.400 -0.242 0.000 0.814 247 E CB 0.293 29.846 29.700 -0.244 0.000 0.762 247 E HN 0.138 nan 8.360 nan 0.000 0.460 248 V N 1.424 121.036 119.914 -0.503 0.000 2.346 248 V HA -0.204 3.923 4.120 0.010 0.000 0.244 248 V C 2.452 178.372 176.094 -0.290 0.000 1.037 248 V CA 1.165 63.183 62.300 -0.469 0.000 1.029 248 V CB -0.399 30.998 31.823 -0.711 0.000 0.663 248 V HN 0.332 nan 8.190 nan 0.000 0.454 249 L N -0.591 120.462 121.223 -0.283 0.000 2.127 249 L HA -0.210 4.136 4.340 0.010 0.000 0.211 249 L C 2.420 179.209 176.870 -0.135 0.000 1.089 249 L CA 1.421 56.148 54.840 -0.188 0.000 0.757 249 L CB -0.556 41.410 42.059 -0.156 0.000 0.899 249 L HN 0.327 nan 8.230 nan 0.000 0.434 250 L N -0.424 120.715 121.223 -0.140 0.000 1.994 250 L HA -0.220 4.126 4.340 0.010 0.000 0.208 250 L C 2.591 179.383 176.870 -0.131 0.000 1.071 250 L CA 1.473 56.241 54.840 -0.120 0.000 0.745 250 L CB -0.490 41.501 42.059 -0.114 0.000 0.892 250 L HN 0.294 nan 8.230 nan 0.000 0.431 251 E N -0.403 119.716 120.200 -0.135 0.000 2.070 251 E HA -0.232 4.124 4.350 0.010 0.000 0.197 251 E C 2.198 178.741 176.600 -0.094 0.000 1.004 251 E CA 1.527 57.837 56.400 -0.150 0.000 0.805 251 E CB -0.219 29.460 29.700 -0.035 0.000 0.744 251 E HN 0.261 nan 8.360 nan 0.000 0.451 252 V N 1.813 121.741 119.914 0.023 0.000 2.332 252 V HA -0.289 3.837 4.120 0.010 0.000 0.248 252 V C 2.561 178.654 176.094 -0.002 0.000 1.055 252 V CA 1.934 64.280 62.300 0.077 0.000 1.038 252 V CB -0.604 31.211 31.823 -0.014 0.000 0.651 252 V HN 0.339 nan 8.190 nan 0.000 0.450 253 Q N 0.736 120.497 119.800 -0.066 0.000 2.181 253 Q HA -0.265 4.081 4.340 0.010 0.000 0.205 253 Q C 2.240 178.179 176.000 -0.103 0.000 0.980 253 Q CA 2.081 57.837 55.803 -0.078 0.000 0.862 253 Q CB -0.177 28.510 28.738 -0.085 0.000 0.905 253 Q HN 0.665 nan 8.270 nan 0.000 0.429 254 K N -1.149 119.150 120.400 -0.169 0.000 2.305 254 K HA -0.079 4.247 4.320 0.010 0.000 0.199 254 K C 1.490 177.956 176.600 -0.223 0.000 1.047 254 K CA 0.617 56.772 56.287 -0.221 0.000 0.976 254 K CB 0.064 32.385 32.500 -0.297 0.000 0.765 254 K HN 0.363 nan 8.250 nan 0.000 0.474 255 H N -0.497 118.536 119.070 -0.061 0.000 2.535 255 H HA 0.067 4.629 4.556 0.010 0.000 0.273 255 H C 1.509 176.798 175.328 -0.066 0.000 0.983 255 H CA 0.648 56.663 56.048 -0.055 0.000 1.238 255 H CB 0.408 30.143 29.762 -0.044 0.000 1.412 255 H HN 0.076 nan 8.280 nan 0.000 0.562 256 L N -0.354 120.884 121.223 0.024 0.000 2.357 256 L HA 0.042 4.388 4.340 0.010 0.000 0.211 256 L C 0.376 177.200 176.870 -0.076 0.000 1.075 256 L CA -0.052 54.774 54.840 -0.022 0.000 0.830 256 L CB 0.204 42.249 42.059 -0.022 0.000 0.996 256 L HN 0.140 nan 8.230 nan 0.000 0.467 257 D N 0.907 121.254 120.400 -0.088 0.000 2.363 257 D HA 0.059 4.705 4.640 0.010 0.000 0.263 257 D C 0.671 176.882 176.300 -0.149 0.000 1.258 257 D CA 0.507 54.436 54.000 -0.118 0.000 0.907 257 D CB 0.860 41.596 40.800 -0.107 0.000 1.107 257 D HN 0.057 nan 8.370 nan 0.000 0.495 258 L N 2.715 123.804 121.223 -0.222 0.000 2.693 258 L HA 0.025 4.371 4.340 0.010 0.000 0.235 258 L C 2.110 178.757 176.870 -0.371 0.000 1.127 258 L CA 0.060 54.711 54.840 -0.315 0.000 0.914 258 L CB 0.023 41.792 42.059 -0.482 0.000 1.193 258 L HN 0.376 nan 8.230 nan 0.000 0.502 259 S N -0.920 114.616 115.700 -0.272 0.000 2.414 259 S HA -0.100 4.376 4.470 0.010 0.000 0.227 259 S C 1.468 176.007 174.600 -0.103 0.000 1.022 259 S CA 0.698 58.780 58.200 -0.197 0.000 0.958 259 S CB -0.276 62.836 63.200 -0.146 0.000 0.797 259 S HN 0.327 nan 8.310 nan 0.000 0.493 260 N N 1.631 120.275 118.700 -0.094 0.000 2.410 260 N HA 0.241 4.987 4.740 0.010 0.000 0.231 260 N C -0.965 174.521 175.510 -0.038 0.000 1.172 260 N CA -0.068 52.947 53.050 -0.058 0.000 0.849 260 N CB -0.085 38.364 38.487 -0.063 0.000 1.116 260 N HN 0.302 nan 8.380 nan 0.000 0.485 261 V N -0.337 119.564 119.914 -0.022 0.000 2.864 261 V HA 0.602 4.728 4.120 0.010 0.000 0.314 261 V C 0.887 177.021 176.094 0.067 0.000 1.073 261 V CA -0.689 61.623 62.300 0.019 0.000 0.956 261 V CB 1.614 33.453 31.823 0.026 0.000 1.023 261 V HN 0.091 nan 8.190 nan 0.000 0.435 262 A N 1.514 124.374 122.820 0.066 0.000 2.014 262 A HA 0.045 4.371 4.320 0.010 0.000 0.210 262 A C 2.078 179.719 177.584 0.095 0.000 1.188 262 A CA 1.115 53.195 52.037 0.073 0.000 0.731 262 A CB -0.320 18.707 19.000 0.045 0.000 0.858 262 A HN 1.029 nan 8.150 nan 0.000 0.464 263 S N -1.440 114.317 115.700 0.096 0.000 2.474 263 S HA -0.156 4.321 4.470 0.010 0.000 0.235 263 S C 1.709 176.391 174.600 0.136 0.000 0.997 263 S CA 1.206 59.461 58.200 0.093 0.000 0.949 263 S CB -0.651 62.594 63.200 0.076 0.000 0.766 263 S HN 0.578 nan 8.310 nan 0.000 0.517 264 Y N 2.568 122.904 120.300 0.059 0.000 2.153 264 Y HA 0.114 4.670 4.550 0.010 0.000 0.289 264 Y C 2.201 178.201 175.900 0.168 0.000 1.119 264 Y CA 1.450 59.614 58.100 0.107 0.000 1.116 264 Y CB -0.308 38.195 38.460 0.071 0.000 1.004 264 Y HN 0.102 nan 8.280 nan 0.000 0.501 265 K N -0.625 119.904 120.400 0.216 0.000 2.152 265 K HA -0.162 4.164 4.320 0.010 0.000 0.206 265 K C 1.919 178.567 176.600 0.079 0.000 1.048 265 K CA 1.764 58.130 56.287 0.131 0.000 0.933 265 K CB -0.393 32.183 32.500 0.127 0.000 0.721 265 K HN 0.326 nan 8.250 nan 0.000 0.447 266 T N 2.079 116.668 114.554 0.058 0.000 2.635 266 T HA -0.167 4.189 4.350 0.010 0.000 0.267 266 T C 1.861 176.549 174.700 -0.020 0.000 1.040 266 T CA 1.429 63.543 62.100 0.023 0.000 1.156 266 T CB -0.285 68.596 68.868 0.022 0.000 0.863 266 T HN 0.183 nan 8.240 nan 0.000 0.430 267 I N -0.472 120.057 120.570 -0.068 0.000 2.315 267 I HA -0.212 3.964 4.170 0.010 0.000 0.251 267 I C 1.694 177.617 176.117 -0.323 0.000 1.125 267 I CA 1.675 62.850 61.300 -0.209 0.000 1.392 267 I CB -0.344 37.468 38.000 -0.313 0.000 1.065 267 I HN 0.328 nan 8.210 nan 0.000 0.424 268 Y N -0.369 119.839 120.300 -0.153 0.000 2.458 268 Y HA 0.165 4.720 4.550 0.009 0.000 0.256 268 Y C 2.323 178.185 175.900 -0.062 0.000 1.159 268 Y CA -0.068 57.964 58.100 -0.114 0.000 1.261 268 Y CB 0.070 38.441 38.460 -0.147 0.000 1.119 268 Y HN -0.062 nan 8.280 nan 0.000 0.524 269 R N -0.098 120.437 120.500 0.059 0.000 2.173 269 R HA 0.001 4.348 4.340 0.010 0.000 0.208 269 R C 1.247 177.551 176.300 0.007 0.000 1.035 269 R CA 0.880 57.002 56.100 0.036 0.000 1.004 269 R CB 0.148 30.468 30.300 0.032 0.000 0.917 269 R HN 0.417 nan 8.270 nan 0.000 0.462 270 E N 0.417 120.605 120.200 -0.021 0.000 2.340 270 E HA 0.012 4.368 4.350 0.010 0.000 0.194 270 E C 1.784 178.358 176.600 -0.043 0.000 0.996 270 E CA 0.045 56.427 56.400 -0.030 0.000 0.869 270 E CB 0.328 30.006 29.700 -0.037 0.000 0.835 270 E HN 0.197 nan 8.360 nan 0.000 0.493 271 L N 1.309 122.489 121.223 -0.072 0.000 2.027 271 L HA -0.162 4.184 4.340 0.010 0.000 0.206 271 L C 2.518 179.373 176.870 -0.026 0.000 1.074 271 L CA 1.422 56.217 54.840 -0.075 0.000 0.745 271 L CB -0.031 41.940 42.059 -0.148 0.000 0.898 271 L HN 0.147 nan 8.230 nan 0.000 0.433 272 E N -0.872 119.327 120.200 -0.003 0.000 2.153 272 E HA -0.258 4.099 4.350 0.010 0.000 0.194 272 E C 2.103 178.704 176.600 0.002 0.000 0.988 272 E CA 0.956 57.362 56.400 0.009 0.000 0.811 272 E CB 0.144 29.858 29.700 0.023 0.000 0.746 272 E HN 0.509 nan 8.360 nan 0.000 0.466 273 Q N 0.236 120.036 119.800 -0.001 0.000 1.975 273 Q HA -0.156 4.190 4.340 0.010 0.000 0.205 273 Q C 2.468 178.468 176.000 -0.001 0.000 0.990 273 Q CA 1.864 57.666 55.803 -0.000 0.000 0.845 273 Q CB -0.439 28.297 28.738 -0.003 0.000 0.913 273 Q HN 0.229 nan 8.270 nan 0.000 0.420 274 S N 1.080 116.777 115.700 -0.004 0.000 2.370 274 S HA -0.126 4.350 4.470 0.010 0.000 0.226 274 S C 2.112 176.715 174.600 0.005 0.000 1.033 274 S CA 1.073 59.273 58.200 0.001 0.000 1.011 274 S CB -0.330 62.869 63.200 -0.001 0.000 0.852 274 S HN 0.288 nan 8.310 nan 0.000 0.457 275 I N 1.287 121.857 120.570 0.000 0.000 2.179 275 I HA -0.199 3.977 4.170 0.010 0.000 0.242 275 I C 2.401 178.517 176.117 -0.001 0.000 1.088 275 I CA 1.224 62.522 61.300 -0.003 0.000 1.357 275 I CB -0.339 37.653 38.000 -0.013 0.000 1.051 275 I HN 0.223 nan 8.210 nan 0.000 0.409 276 K N 0.932 121.332 120.400 0.000 0.000 2.209 276 K HA -0.084 4.242 4.320 0.010 0.000 0.204 276 K C 1.915 178.519 176.600 0.006 0.000 1.048 276 K CA 1.190 57.478 56.287 0.002 0.000 0.940 276 K CB -0.136 32.366 32.500 0.004 0.000 0.729 276 K HN 0.298 nan 8.250 nan 0.000 0.451 277 A N 1.075 123.900 122.820 0.008 0.000 2.239 277 A HA 0.109 4.435 4.320 0.010 0.000 0.209 277 A C 0.904 178.497 177.584 0.014 0.000 1.171 277 A CA 0.419 52.462 52.037 0.011 0.000 0.768 277 A CB -0.217 18.789 19.000 0.010 0.000 0.790 277 A HN 0.221 nan 8.150 nan 0.000 0.478 278 A N 0.921 123.749 122.820 0.013 0.000 2.671 278 A HA 0.374 4.700 4.320 0.010 0.000 0.306 278 A C -0.274 177.322 177.584 0.019 0.000 1.473 278 A CA -0.265 51.782 52.037 0.016 0.000 1.155 278 A CB -0.332 18.676 19.000 0.014 0.000 1.123 278 A HN 0.226 nan 8.150 nan 0.000 0.545 279 D N 3.291 123.706 120.400 0.025 0.000 2.441 279 D HA 0.452 5.099 4.640 0.010 0.000 0.221 279 D C 1.193 177.517 176.300 0.039 0.000 1.156 279 D CA 0.446 54.465 54.000 0.031 0.000 0.896 279 D CB 1.083 41.905 40.800 0.036 0.000 1.028 279 D HN 0.423 nan 8.370 nan 0.000 0.509 280 A N 3.447 126.287 122.820 0.034 0.000 1.933 280 A HA -0.140 4.186 4.320 0.010 0.000 0.218 280 A C 2.227 179.844 177.584 0.055 0.000 1.175 280 A CA 1.314 53.374 52.037 0.038 0.000 0.628 280 A CB -0.405 18.610 19.000 0.025 0.000 0.814 280 A HN 0.501 nan 8.150 nan 0.000 0.444 281 V N 0.086 120.032 119.914 0.052 0.000 2.332 281 V HA -0.302 3.824 4.120 0.010 0.000 0.248 281 V C 2.486 178.633 176.094 0.088 0.000 1.055 281 V CA 2.370 64.708 62.300 0.063 0.000 1.038 281 V CB -0.853 31.000 31.823 0.051 0.000 0.651 281 V HN 0.798 nan 8.190 nan 0.000 0.450 282 E N 0.032 120.284 120.200 0.087 0.000 2.150 282 E HA -0.244 4.112 4.350 0.010 0.000 0.193 282 E C 1.755 178.455 176.600 0.166 0.000 0.985 282 E CA 1.401 57.869 56.400 0.113 0.000 0.814 282 E CB -0.041 29.713 29.700 0.089 0.000 0.752 282 E HN 0.640 nan 8.360 nan 0.000 0.466 283 D N 0.587 121.072 120.400 0.142 0.000 2.077 283 D HA -0.143 4.503 4.640 0.010 0.000 0.196 283 D C 2.038 178.510 176.300 0.288 0.000 0.986 283 D CA 0.966 55.075 54.000 0.181 0.000 0.829 283 D CB -0.289 40.572 40.800 0.101 0.000 0.983 283 D HN 0.199 nan 8.370 nan 0.000 0.453 284 L N 0.425 121.770 121.223 0.203 0.000 2.081 284 L HA -0.185 4.161 4.340 0.010 0.000 0.212 284 L C 2.596 179.629 176.870 0.273 0.000 1.080 284 L CA 0.949 55.921 54.840 0.220 0.000 0.754 284 L CB -0.307 41.827 42.059 0.125 0.000 0.893 284 L HN 0.035 nan 8.230 nan 0.000 0.433 285 R N -0.464 120.171 120.500 0.225 0.000 2.082 285 R HA -0.253 4.093 4.340 0.010 0.000 0.234 285 R C 2.030 178.472 176.300 0.237 0.000 1.136 285 R CA 2.373 58.589 56.100 0.193 0.000 0.935 285 R CB -0.996 29.399 30.300 0.158 0.000 0.842 285 R HN 0.472 nan 8.270 nan 0.000 0.430 286 W N 0.562 121.932 121.300 0.116 0.000 2.318 286 W HA -0.273 4.393 4.660 0.010 0.000 0.313 286 W C 2.059 178.666 176.519 0.147 0.000 1.221 286 W CA 1.680 59.091 57.345 0.109 0.000 1.266 286 W CB -0.653 28.876 29.460 0.115 0.000 1.150 286 W HN 0.091 nan 8.180 nan 0.000 0.496 287 F N 1.178 121.399 119.950 0.452 0.000 2.293 287 F HA -0.086 4.448 4.527 0.012 0.000 0.300 287 F C 2.631 178.457 175.800 0.043 0.000 1.086 287 F CA 2.095 60.276 58.000 0.302 0.000 1.375 287 F CB -0.528 38.710 39.000 0.397 0.000 1.045 287 F HN -0.183 nan 8.300 nan 0.000 0.516 288 R N -0.144 120.464 120.500 0.180 0.000 2.148 288 R HA -0.012 4.335 4.340 0.010 0.000 0.223 288 R C 1.909 178.145 176.300 -0.106 0.000 1.088 288 R CA 1.048 57.191 56.100 0.072 0.000 0.985 288 R CB -0.258 30.106 30.300 0.108 0.000 0.880 288 R HN 0.309 nan 8.270 nan 0.000 0.451 289 A N -0.515 122.177 122.820 -0.212 0.000 2.220 289 A HA 0.103 4.429 4.320 0.010 0.000 0.211 289 A C 0.976 178.281 177.584 -0.464 0.000 1.176 289 A CA 0.323 52.194 52.037 -0.277 0.000 0.834 289 A CB 0.085 18.949 19.000 -0.227 0.000 0.868 289 A HN 0.437 nan 8.150 nan 0.000 0.488 290 N N -1.865 116.406 118.700 -0.714 0.000 2.210 290 N HA 0.124 4.870 4.740 0.010 0.000 0.203 290 N C 0.472 175.259 175.510 -1.204 0.000 1.175 290 N CA 0.105 52.557 53.050 -0.996 0.000 0.894 290 N CB 0.396 37.982 38.487 -1.501 0.000 1.041 290 N HN 0.463 nan 8.380 nan 0.000 0.506 291 H N -1.658 116.992 119.070 -0.700 0.000 3.935 291 H HA 0.196 4.758 4.556 0.011 0.000 0.264 291 H C 0.783 175.861 175.328 -0.417 0.000 1.148 291 H CA -0.017 55.640 56.048 -0.652 0.000 1.177 291 H CB 0.849 29.927 29.762 -1.139 0.000 1.511 291 H HN 0.056 nan 8.280 nan 0.000 0.745 292 G N 1.351 110.013 108.800 -0.230 0.000 2.583 292 G HA2 0.244 4.210 3.960 0.010 0.000 0.280 292 G HA3 0.244 4.210 3.960 0.010 0.000 0.280 292 G C -1.644 173.225 174.900 -0.050 0.000 1.376 292 G CA -1.192 43.885 45.100 -0.039 0.000 1.043 292 G HN -0.155 nan 8.290 nan 0.000 0.538 293 P HA 0.019 nan 4.420 nan 0.000 0.229 293 P C 1.524 178.820 177.300 -0.006 0.000 1.150 293 P CA 1.170 64.279 63.100 0.015 0.000 0.765 293 P CB 0.119 31.849 31.700 0.050 0.000 0.783 294 G N -1.534 107.242 108.800 -0.040 0.000 2.956 294 G HA2 0.018 3.984 3.960 0.010 0.000 0.207 294 G HA3 0.018 3.984 3.960 0.010 0.000 0.207 294 G C 0.454 175.293 174.900 -0.101 0.000 1.162 294 G CA -0.075 44.990 45.100 -0.058 0.000 0.796 294 G HN 0.237 nan 8.290 nan 0.000 0.527 295 M N 1.117 120.644 119.600 -0.121 0.000 2.277 295 M HA 0.501 4.987 4.480 0.010 0.000 0.350 295 M C 0.661 176.888 176.300 -0.122 0.000 1.180 295 M CA -0.608 54.599 55.300 -0.156 0.000 1.103 295 M CB 1.713 34.194 32.600 -0.199 0.000 1.577 295 M HN 0.061 nan 8.290 nan 0.000 0.459 296 A N 3.182 125.928 122.820 -0.124 0.000 2.448 296 A HA 0.476 4.802 4.320 0.010 0.000 0.239 296 A C -0.428 177.042 177.584 -0.190 0.000 1.080 296 A CA -0.019 51.953 52.037 -0.108 0.000 0.779 296 A CB 0.291 19.236 19.000 -0.092 0.000 1.026 296 A HN 0.812 nan 8.150 nan 0.000 0.499 297 M N 1.678 121.126 119.600 -0.253 0.000 2.238 297 M HA 0.310 4.796 4.480 0.010 0.000 0.278 297 M C -1.607 174.367 176.300 -0.544 0.000 1.040 297 M CA -0.565 54.419 55.300 -0.526 0.000 0.969 297 M CB 1.475 33.497 32.600 -0.964 0.000 1.694 297 M HN 0.547 nan 8.290 nan 0.000 0.472 298 N N 4.566 123.050 118.700 -0.359 0.000 2.671 298 N HA 0.129 4.875 4.740 0.010 0.000 0.274 298 N C -1.457 173.948 175.510 -0.175 0.000 1.188 298 N CA 0.221 53.157 53.050 -0.189 0.000 1.065 298 N CB -0.253 38.167 38.487 -0.112 0.000 1.415 298 N HN 0.613 nan 8.380 nan 0.000 0.511 299 W N 2.193 123.487 121.300 -0.011 0.000 2.347 299 W HA 0.126 4.792 4.660 0.010 0.000 0.333 299 W C -1.290 175.229 176.519 -0.001 0.000 1.383 299 W CA -1.296 56.045 57.345 -0.006 0.000 1.283 299 W CB -0.486 28.972 29.460 -0.003 0.000 1.253 299 W HN 0.316 nan 8.180 nan 0.000 0.563 300 P HA -0.143 nan 4.420 nan 0.000 0.257 300 P C -0.541 176.836 177.300 0.128 0.000 1.162 300 P CA 0.466 63.639 63.100 0.122 0.000 0.762 300 P CB 0.372 32.137 31.700 0.109 0.000 0.753 301 Q N 2.583 122.442 119.800 0.097 0.000 2.451 301 Q HA 0.426 4.772 4.340 0.010 0.000 0.281 301 Q C -0.986 175.086 176.000 0.120 0.000 1.099 301 Q CA -1.109 54.766 55.803 0.120 0.000 0.806 301 Q CB 1.262 30.072 28.738 0.119 0.000 1.419 301 Q HN 0.266 nan 8.270 nan 0.000 0.427 302 F N 2.023 121.988 119.950 0.024 0.000 2.608 302 F HA 0.020 4.553 4.527 0.010 0.000 0.380 302 F C -0.089 175.719 175.800 0.014 0.000 1.083 302 F CA 1.063 59.073 58.000 0.016 0.000 1.266 302 F CB 0.503 39.510 39.000 0.012 0.000 1.076 302 F HN 0.513 nan 8.300 nan 0.000 0.574 303 E N 0.000 119.981 120.200 -0.365 0.000 2.725 303 E HA 0.000 4.356 4.350 0.010 0.000 0.291 303 E CA 0.000 56.305 56.400 -0.159 0.000 0.976 303 E CB 0.000 29.612 29.700 -0.147 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440