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 3abh_1_A DATA FIRST_RESID 16 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCSDLXNCL HERARIEKAY AQQLTEWARR DATA SEQUENCE WRQLVEKGPQ YGTVEKAWXA FXSEAERVSE LHLEVKASLX NDDFEKIKNW DATA SEQUENCE QKEAFHKQXX GGFKETKEAE DGFRKAQKPW AKKLKEVEAA KKAHHAACKE DATA SEQUENCE EKLAISREAN SKADPSLNPE QLKKLQDKIE KCKQDVLKTK EKYEKSLKEL DATA SEQUENCE DQGTPQYXEN XEQVFEQCQQ FEEKRLRFFR EVLLEVQKHL DLSNVAGYKA DATA SEQUENCE IYHDLEQSIR AADAVEDLRW FRANHGPGXA XNWPQFEE 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.326 176.300 0.044 0.000 2.045 16 D CA 0.000 54.019 54.000 0.031 0.000 0.868 16 D CB 0.000 40.822 40.800 0.037 0.000 0.688 17 S N -0.484 115.261 115.700 0.075 0.000 2.592 17 S HA 0.268 4.741 4.470 0.004 0.000 0.271 17 S C 1.063 175.701 174.600 0.063 0.000 1.326 17 S CA -0.357 57.913 58.200 0.115 0.000 1.024 17 S CB 0.203 63.528 63.200 0.208 0.000 0.921 17 S HN 0.216 nan 8.310 nan 0.000 0.527 18 F N 2.910 122.763 119.950 -0.161 0.000 2.250 18 F HA -0.027 4.502 4.527 0.003 0.000 0.301 18 F C 0.987 176.530 175.800 -0.428 0.000 1.077 18 F CA 1.369 59.135 58.000 -0.389 0.000 1.348 18 F CB -0.242 38.358 39.000 -0.667 0.000 1.040 18 F HN 0.708 nan 8.300 nan 0.000 0.509 19 W N 1.058 122.269 121.300 -0.149 0.000 2.905 19 W HA 0.086 4.748 4.660 0.004 0.000 0.251 19 W C 0.995 177.460 176.519 -0.089 0.000 1.305 19 W CA -0.240 56.977 57.345 -0.213 0.000 1.465 19 W CB -0.418 28.989 29.460 -0.088 0.000 1.122 19 W HN -0.242 nan 8.180 nan 0.000 0.659 20 E N 0.732 121.004 120.200 0.120 0.000 2.398 20 E HA 0.016 4.368 4.350 0.004 0.000 0.263 20 E C 0.212 176.871 176.600 0.099 0.000 1.046 20 E CA -0.044 56.445 56.400 0.148 0.000 0.908 20 E CB 1.219 30.967 29.700 0.079 0.000 0.963 20 E HN -0.266 nan 8.360 nan 0.000 0.431 21 V N 2.447 122.474 119.914 0.188 0.000 2.475 21 V HA 0.079 4.201 4.120 0.004 0.000 0.292 21 V C 1.545 177.639 176.094 0.000 0.000 1.003 21 V CA 1.698 64.094 62.300 0.160 0.000 1.120 21 V CB -0.149 31.772 31.823 0.163 0.000 0.937 21 V HN 1.001 nan 8.190 nan 0.000 0.476 22 G N 4.797 113.550 108.800 -0.077 0.000 2.176 22 G HA2 -0.280 3.682 3.960 0.004 0.000 0.253 22 G HA3 -0.280 3.682 3.960 0.004 0.000 0.253 22 G C 0.700 175.171 174.900 -0.714 0.000 0.979 22 G CA 0.305 45.123 45.100 -0.471 0.000 0.641 22 G HN 0.638 nan 8.290 nan 0.000 0.530 23 N N 0.275 118.704 118.700 -0.452 0.000 2.515 23 N HA 0.099 4.841 4.740 0.004 0.000 0.191 23 N C 1.591 176.850 175.510 -0.420 0.000 1.182 23 N CA 1.028 53.858 53.050 -0.366 0.000 0.879 23 N CB -0.367 38.000 38.487 -0.200 0.000 0.984 23 N HN 0.802 nan 8.380 nan 0.000 0.453 24 Y N 0.458 120.482 120.300 -0.460 0.000 2.583 24 Y HA 0.112 4.664 4.550 0.004 0.000 0.293 24 Y C 1.781 177.489 175.900 -0.319 0.000 1.157 24 Y CA 0.011 57.722 58.100 -0.647 0.000 1.315 24 Y CB -0.537 37.092 38.460 -1.384 0.000 1.021 24 Y HN -0.005 nan 8.280 nan 0.000 0.536 25 K N 0.731 120.849 120.400 -0.470 0.000 2.160 25 K HA -0.241 4.081 4.320 0.004 0.000 0.206 25 K C 2.113 178.730 176.600 0.028 0.000 1.047 25 K CA 1.464 57.656 56.287 -0.159 0.000 0.930 25 K CB -0.368 31.982 32.500 -0.249 0.000 0.720 25 K HN 0.205 nan 8.250 nan 0.000 0.450 26 R N 1.129 121.640 120.500 0.018 0.000 2.120 26 R HA -0.061 4.282 4.340 0.004 0.000 0.234 26 R C 1.644 178.032 176.300 0.148 0.000 1.123 26 R CA 1.800 57.945 56.100 0.075 0.000 0.975 26 R CB -0.563 29.775 30.300 0.063 0.000 0.866 26 R HN 0.342 nan 8.270 nan 0.000 0.446 27 T N 0.334 115.021 114.554 0.222 0.000 2.857 27 T HA -0.042 4.311 4.350 0.004 0.000 0.266 27 T C 1.842 176.733 174.700 0.319 0.000 1.048 27 T CA 1.107 63.393 62.100 0.309 0.000 1.139 27 T CB 0.002 69.177 68.868 0.512 0.000 0.874 27 T HN 0.005 nan 8.240 nan 0.000 0.455 28 V N 1.647 121.773 119.914 0.355 0.000 2.427 28 V HA -0.119 4.003 4.120 0.004 0.000 0.248 28 V C 2.463 178.705 176.094 0.246 0.000 1.051 28 V CA 1.519 64.025 62.300 0.343 0.000 1.048 28 V CB -0.469 31.583 31.823 0.382 0.000 0.666 28 V HN 0.443 nan 8.190 nan 0.000 0.456 29 K N 0.512 121.026 120.400 0.191 0.000 2.147 29 K HA -0.221 4.102 4.320 0.004 0.000 0.205 29 K C 2.315 179.005 176.600 0.150 0.000 1.049 29 K CA 1.509 57.886 56.287 0.151 0.000 0.936 29 K CB -0.195 32.368 32.500 0.104 0.000 0.722 29 K HN 0.302 nan 8.250 nan 0.000 0.446 30 R N 0.724 121.315 120.500 0.151 0.000 2.159 30 R HA -0.110 4.232 4.340 0.004 0.000 0.237 30 R C 1.994 178.398 176.300 0.173 0.000 1.131 30 R CA 1.302 57.479 56.100 0.128 0.000 0.982 30 R CB -0.178 30.188 30.300 0.109 0.000 0.868 30 R HN 0.297 nan 8.270 nan 0.000 0.453 31 I N 0.437 121.155 120.570 0.247 0.000 2.193 31 I HA -0.252 3.920 4.170 0.004 0.000 0.240 31 I C 1.606 177.896 176.117 0.289 0.000 1.084 31 I CA 1.210 62.734 61.300 0.374 0.000 1.365 31 I CB -0.362 37.868 38.000 0.383 0.000 1.064 31 I HN 0.138 nan 8.210 nan 0.000 0.410 32 D N 0.977 121.514 120.400 0.228 0.000 2.149 32 D HA -0.183 4.459 4.640 0.004 0.000 0.198 32 D C 1.719 178.069 176.300 0.085 0.000 0.990 32 D CA 1.269 55.381 54.000 0.187 0.000 0.839 32 D CB -0.382 40.544 40.800 0.211 0.000 0.948 32 D HN 0.303 nan 8.370 nan 0.000 0.460 33 D N 0.036 120.491 120.400 0.090 0.000 2.178 33 D HA -0.072 4.570 4.640 0.004 0.000 0.202 33 D C 2.150 178.455 176.300 0.009 0.000 0.974 33 D CA 1.032 55.063 54.000 0.052 0.000 0.841 33 D CB -0.513 40.318 40.800 0.051 0.000 0.953 33 D HN 0.259 nan 8.370 nan 0.000 0.478 34 G N 0.092 108.909 108.800 0.028 0.000 2.418 34 G HA2 -0.307 3.655 3.960 0.004 0.000 0.217 34 G HA3 -0.307 3.655 3.960 0.004 0.000 0.217 34 G C 1.502 176.333 174.900 -0.115 0.000 1.158 34 G CA 0.864 45.987 45.100 0.040 0.000 0.771 34 G HN 0.354 nan 8.290 nan 0.000 0.545 35 H N 1.032 119.676 119.070 -0.710 0.000 2.353 35 H HA -0.024 4.534 4.556 0.004 0.000 0.300 35 H C 2.534 177.665 175.328 -0.329 0.000 1.090 35 H CA 1.584 57.009 56.048 -1.039 0.000 1.327 35 H CB -0.103 28.674 29.762 -1.642 0.000 1.383 35 H HN 0.247 nan 8.280 nan 0.000 0.508 36 R N 1.203 121.701 120.500 -0.004 0.000 2.096 36 R HA -0.084 4.258 4.340 0.004 0.000 0.235 36 R C 2.564 178.877 176.300 0.022 0.000 1.127 36 R CA 1.032 57.172 56.100 0.066 0.000 0.968 36 R CB -0.700 29.655 30.300 0.091 0.000 0.861 36 R HN 0.414 nan 8.270 nan 0.000 0.440 37 L N -0.097 121.140 121.223 0.023 0.000 2.141 37 L HA -0.178 4.164 4.340 0.004 0.000 0.209 37 L C 2.769 179.777 176.870 0.231 0.000 1.094 37 L CA 0.934 55.837 54.840 0.104 0.000 0.763 37 L CB -0.359 41.717 42.059 0.029 0.000 0.908 37 L HN 0.225 nan 8.230 nan 0.000 0.437 38 C N -0.949 118.446 119.300 0.158 0.000 2.429 38 C HA -0.136 4.327 4.460 0.004 0.000 0.277 38 C C 3.085 178.064 174.990 -0.017 0.000 1.262 38 C CA 1.159 60.270 59.018 0.154 0.000 1.733 38 C CB -0.606 27.187 27.740 0.089 0.000 2.010 38 C HN 0.495 nan 8.230 nan 0.000 0.483 39 S N 0.645 116.298 115.700 -0.079 0.000 2.387 39 S HA -0.140 4.333 4.470 0.004 0.000 0.226 39 S C 1.411 176.018 174.600 0.011 0.000 1.026 39 S CA 1.246 59.413 58.200 -0.055 0.000 0.972 39 S CB -0.349 62.832 63.200 -0.031 0.000 0.814 39 S HN 0.594 nan 8.310 nan 0.000 0.477 40 D N 1.074 121.497 120.400 0.039 0.000 2.097 40 D HA -0.002 4.640 4.640 0.004 0.000 0.195 40 D C 0.994 177.319 176.300 0.042 0.000 0.989 40 D CA 0.410 54.443 54.000 0.055 0.000 0.827 40 D CB -0.580 40.263 40.800 0.072 0.000 0.966 40 D HN 0.198 nan 8.370 nan 0.000 0.456 44 C N 2.465 121.832 119.300 0.112 0.000 2.413 44 C HA 0.103 4.566 4.460 0.004 0.000 0.276 44 C C 2.532 177.579 174.990 0.094 0.000 1.236 44 C CA 0.808 59.870 59.018 0.073 0.000 1.735 44 C CB -1.227 26.533 27.740 0.034 0.000 2.031 44 C HN 0.365 nan 8.230 nan 0.000 0.474 45 L N -0.167 121.129 121.223 0.123 0.000 2.056 45 L HA -0.109 4.233 4.340 0.004 0.000 0.207 45 L C 2.862 179.842 176.870 0.182 0.000 1.078 45 L CA 1.821 56.741 54.840 0.133 0.000 0.749 45 L CB -1.175 40.971 42.059 0.145 0.000 0.901 45 L HN 0.487 nan 8.230 nan 0.000 0.433 46 H N 0.975 120.122 119.070 0.127 0.000 2.319 46 H HA -0.180 4.382 4.556 0.010 0.000 0.299 46 H C 2.080 177.408 175.328 -0.000 0.000 1.092 46 H CA 1.885 57.940 56.048 0.012 0.000 1.302 46 H CB 0.077 29.861 29.762 0.036 0.000 1.373 46 H HN 0.358 nan 8.280 nan 0.000 0.497 47 E N -0.451 119.836 120.200 0.146 0.000 2.110 47 E HA -0.187 4.166 4.350 0.004 0.000 0.193 47 E C 2.420 179.054 176.600 0.057 0.000 0.988 47 E CA 0.942 57.367 56.400 0.041 0.000 0.804 47 E CB 0.069 29.778 29.700 0.015 0.000 0.745 47 E HN 0.151 nan 8.360 nan 0.000 0.458 48 R N 1.131 121.672 120.500 0.069 0.000 2.092 48 R HA -0.044 4.299 4.340 0.004 0.000 0.231 48 R C 1.924 178.263 176.300 0.065 0.000 1.119 48 R CA 1.555 57.687 56.100 0.054 0.000 0.970 48 R CB -0.648 29.680 30.300 0.047 0.000 0.864 48 R HN 0.125 nan 8.270 nan 0.000 0.440 49 A N 0.775 123.644 122.820 0.081 0.000 1.902 49 A HA -0.145 4.177 4.320 0.004 0.000 0.217 49 A C 2.176 179.804 177.584 0.073 0.000 1.181 49 A CA 1.568 53.644 52.037 0.065 0.000 0.623 49 A CB -0.460 18.555 19.000 0.025 0.000 0.818 49 A HN 0.378 nan 8.150 nan 0.000 0.443 50 R N -0.728 119.827 120.500 0.092 0.000 2.096 50 R HA -0.028 4.315 4.340 0.004 0.000 0.235 50 R C 1.983 178.315 176.300 0.052 0.000 1.127 50 R CA 1.497 57.637 56.100 0.066 0.000 0.968 50 R CB -0.472 29.851 30.300 0.038 0.000 0.861 50 R HN 0.571 nan 8.270 nan 0.000 0.440 51 I N 0.941 121.539 120.570 0.046 0.000 2.226 51 I HA -0.236 3.936 4.170 0.004 0.000 0.245 51 I C 2.224 178.379 176.117 0.063 0.000 1.100 51 I CA 1.186 62.508 61.300 0.037 0.000 1.374 51 I CB -0.166 37.844 38.000 0.015 0.000 1.057 51 I HN 0.129 nan 8.210 nan 0.000 0.413 52 E N 0.748 121.003 120.200 0.091 0.000 2.106 52 E HA -0.248 4.105 4.350 0.004 0.000 0.192 52 E C 2.060 178.754 176.600 0.157 0.000 0.984 52 E CA 1.015 57.511 56.400 0.161 0.000 0.806 52 E CB -0.213 29.597 29.700 0.183 0.000 0.750 52 E HN 0.446 nan 8.360 nan 0.000 0.458 53 K N 0.747 121.208 120.400 0.103 0.000 2.097 53 K HA -0.044 4.278 4.320 0.004 0.000 0.205 53 K C 2.089 178.733 176.600 0.074 0.000 1.050 53 K CA 0.988 57.322 56.287 0.079 0.000 0.938 53 K CB -0.010 32.520 32.500 0.051 0.000 0.718 53 K HN 0.037 nan 8.250 nan 0.000 0.442 54 A N 0.524 123.390 122.820 0.077 0.000 1.902 54 A HA -0.208 4.115 4.320 0.004 0.000 0.217 54 A C 2.048 179.698 177.584 0.110 0.000 1.181 54 A CA 1.415 53.496 52.037 0.074 0.000 0.623 54 A CB -0.896 18.139 19.000 0.059 0.000 0.818 54 A HN 0.572 nan 8.150 nan 0.000 0.443 55 Y N 0.767 121.036 120.300 -0.051 0.000 2.224 55 Y HA -0.052 4.497 4.550 -0.002 0.000 0.289 55 Y C 2.602 178.465 175.900 -0.062 0.000 1.146 55 Y CA 0.873 58.912 58.100 -0.102 0.000 1.182 55 Y CB -0.775 37.541 38.460 -0.239 0.000 0.983 55 Y HN 0.302 nan 8.280 nan 0.000 0.524 56 A N -0.054 122.737 122.820 -0.048 0.000 1.898 56 A HA -0.229 4.093 4.320 0.004 0.000 0.216 56 A C 2.181 179.744 177.584 -0.036 0.000 1.181 56 A CA 1.798 53.785 52.037 -0.084 0.000 0.620 56 A CB -0.854 18.165 19.000 0.031 0.000 0.819 56 A HN 0.527 nan 8.150 nan 0.000 0.442 57 Q N -0.020 119.787 119.800 0.012 0.000 2.084 57 Q HA -0.206 4.137 4.340 0.004 0.000 0.202 57 Q C 2.118 178.144 176.000 0.042 0.000 0.978 57 Q CA 2.336 58.156 55.803 0.030 0.000 0.844 57 Q CB -0.446 28.315 28.738 0.038 0.000 0.898 57 Q HN 0.743 nan 8.270 nan 0.000 0.426 58 Q N -0.485 119.341 119.800 0.044 0.000 2.124 58 Q HA -0.109 4.234 4.340 0.004 0.000 0.202 58 Q C 2.210 178.267 176.000 0.094 0.000 0.977 58 Q CA 1.392 57.242 55.803 0.077 0.000 0.850 58 Q CB -0.095 28.697 28.738 0.090 0.000 0.901 58 Q HN 0.416 nan 8.270 nan 0.000 0.429 59 L N -0.080 121.134 121.223 -0.015 0.000 2.046 59 L HA -0.193 4.149 4.340 0.004 0.000 0.208 59 L C 2.485 179.458 176.870 0.171 0.000 1.077 59 L CA 1.222 56.077 54.840 0.025 0.000 0.747 59 L CB -0.660 41.293 42.059 -0.177 0.000 0.896 59 L HN 0.232 nan 8.230 nan 0.000 0.432 60 T N -0.497 114.113 114.554 0.092 0.000 2.652 60 T HA -0.225 4.127 4.350 0.004 0.000 0.267 60 T C 1.729 176.501 174.700 0.121 0.000 1.039 60 T CA 1.707 63.863 62.100 0.094 0.000 1.153 60 T CB -0.194 68.704 68.868 0.051 0.000 0.863 60 T HN 0.417 nan 8.240 nan 0.000 0.428 61 E N -0.386 119.891 120.200 0.129 0.000 2.077 61 E HA -0.155 4.197 4.350 0.004 0.000 0.193 61 E C 1.934 178.650 176.600 0.193 0.000 0.989 61 E CA 1.119 57.593 56.400 0.123 0.000 0.800 61 E CB -0.226 29.541 29.700 0.112 0.000 0.746 61 E HN 0.606 nan 8.360 nan 0.000 0.452 62 W N 1.695 123.055 121.300 0.100 0.000 2.358 62 W HA -0.204 4.456 4.660 0.001 0.000 0.303 62 W C 2.367 179.040 176.519 0.256 0.000 1.208 62 W CA 2.123 59.596 57.345 0.213 0.000 1.274 62 W CB -0.314 29.266 29.460 0.199 0.000 1.138 62 W HN 0.030 nan 8.180 nan 0.000 0.515 63 A N 0.672 123.660 122.820 0.280 0.000 1.877 63 A HA -0.210 4.112 4.320 0.004 0.000 0.216 63 A C 2.144 179.702 177.584 -0.045 0.000 1.186 63 A CA 1.949 54.028 52.037 0.071 0.000 0.620 63 A CB -1.077 18.021 19.000 0.164 0.000 0.822 63 A HN 0.422 nan 8.150 nan 0.000 0.443 64 R N -0.381 120.110 120.500 -0.016 0.000 2.081 64 R HA -0.173 4.169 4.340 0.004 0.000 0.235 64 R C 2.450 178.655 176.300 -0.157 0.000 1.131 64 R CA 1.772 57.831 56.100 -0.068 0.000 0.960 64 R CB -0.296 29.981 30.300 -0.039 0.000 0.856 64 R HN 0.581 nan 8.270 nan 0.000 0.436 65 R N -0.520 119.859 120.500 -0.202 0.000 2.073 65 R HA -0.161 4.181 4.340 0.004 0.000 0.234 65 R C 1.782 177.689 176.300 -0.654 0.000 1.134 65 R CA 2.030 57.894 56.100 -0.395 0.000 0.952 65 R CB -0.444 29.618 30.300 -0.397 0.000 0.850 65 R HN 0.312 nan 8.270 nan 0.000 0.433 66 W N 0.616 121.673 121.300 -0.406 0.000 2.467 66 W HA 0.068 4.728 4.660 -0.000 0.000 0.275 66 W C 2.525 178.773 176.519 -0.452 0.000 1.239 66 W CA 0.905 57.953 57.345 -0.496 0.000 1.266 66 W CB -0.033 28.969 29.460 -0.763 0.000 1.112 66 W HN 0.165 nan 8.180 nan 0.000 0.576 67 R N 0.347 120.715 120.500 -0.221 0.000 2.073 67 R HA -0.201 4.141 4.340 0.004 0.000 0.234 67 R C 2.152 178.310 176.300 -0.236 0.000 1.134 67 R CA 1.601 57.579 56.100 -0.202 0.000 0.952 67 R CB -0.325 29.892 30.300 -0.138 0.000 0.850 67 R HN 0.062 nan 8.270 nan 0.000 0.433 68 Q N 0.617 120.266 119.800 -0.251 0.000 2.084 68 Q HA -0.129 4.213 4.340 0.004 0.000 0.202 68 Q C 2.297 178.121 176.000 -0.293 0.000 0.978 68 Q CA 1.361 57.019 55.803 -0.241 0.000 0.844 68 Q CB -0.255 28.347 28.738 -0.227 0.000 0.898 68 Q HN 0.432 nan 8.270 nan 0.000 0.426 69 L N -0.167 120.808 121.223 -0.414 0.000 2.083 69 L HA -0.144 4.198 4.340 0.004 0.000 0.209 69 L C 2.394 179.046 176.870 -0.364 0.000 1.083 69 L CA 0.698 55.277 54.840 -0.435 0.000 0.752 69 L CB -0.429 41.180 42.059 -0.749 0.000 0.899 69 L HN 0.029 nan 8.230 nan 0.000 0.433 70 V N -0.324 119.337 119.914 -0.422 0.000 2.379 70 V HA -0.224 3.899 4.120 0.004 0.000 0.245 70 V C 2.298 178.152 176.094 -0.400 0.000 1.044 70 V CA 1.599 63.565 62.300 -0.557 0.000 1.036 70 V CB -0.399 30.955 31.823 -0.781 0.000 0.664 70 V HN 0.429 nan 8.190 nan 0.000 0.453 71 E N 0.080 120.103 120.200 -0.296 0.000 2.110 71 E HA -0.205 4.147 4.350 0.004 0.000 0.193 71 E C 2.181 178.677 176.600 -0.173 0.000 0.988 71 E CA 1.093 57.369 56.400 -0.206 0.000 0.804 71 E CB -0.100 29.516 29.700 -0.140 0.000 0.745 71 E HN 0.554 nan 8.360 nan 0.000 0.458 72 K N 0.436 120.732 120.400 -0.174 0.000 2.365 72 K HA 0.044 4.366 4.320 0.004 0.000 0.197 72 K C 1.110 177.634 176.600 -0.127 0.000 1.042 72 K CA 0.298 56.514 56.287 -0.117 0.000 0.987 72 K CB 0.293 32.724 32.500 -0.115 0.000 0.779 72 K HN 0.014 nan 8.250 nan 0.000 0.484 73 G N 1.994 110.671 108.800 -0.205 0.000 2.621 73 G HA2 0.054 4.017 3.960 0.004 0.000 0.271 73 G HA3 0.054 4.017 3.960 0.004 0.000 0.271 73 G C -1.713 173.031 174.900 -0.260 0.000 1.236 73 G CA -0.868 44.121 45.100 -0.184 0.000 0.958 73 G HN -0.027 nan 8.290 nan 0.000 0.512 74 P HA 0.071 nan 4.420 nan 0.000 0.257 74 P C 0.072 177.232 177.300 -0.233 0.000 1.281 74 P CA 0.220 63.252 63.100 -0.113 0.000 0.826 74 P CB 0.524 32.251 31.700 0.045 0.000 1.237 75 Q N 0.644 120.229 119.800 -0.358 0.000 2.296 75 Q HA 0.329 4.672 4.340 0.004 0.000 0.257 75 Q C -1.118 174.605 176.000 -0.461 0.000 0.942 75 Q CA -0.138 55.539 55.803 -0.210 0.000 0.939 75 Q CB 0.211 28.971 28.738 0.037 0.000 1.198 75 Q HN 0.073 nan 8.270 nan 0.000 0.429 76 Y N 1.944 122.249 120.300 0.009 0.000 3.013 76 Y HA 0.771 5.324 4.550 0.005 0.000 0.310 76 Y C 1.102 176.945 175.900 -0.096 0.000 1.450 76 Y CA -0.383 57.674 58.100 -0.072 0.000 1.091 76 Y CB 0.641 39.019 38.460 -0.137 0.000 1.373 76 Y HN 0.829 nan 8.280 nan 0.000 0.590 77 G N 0.027 108.817 108.800 -0.017 0.000 2.645 77 G HA2 -0.310 3.652 3.960 0.004 0.000 0.246 77 G HA3 -0.310 3.652 3.960 0.004 0.000 0.246 77 G C 0.871 175.756 174.900 -0.024 0.000 1.322 77 G CA 0.352 45.395 45.100 -0.094 0.000 0.898 77 G HN 1.211 nan 8.290 nan 0.000 0.573 78 T N -2.274 112.276 114.554 -0.006 0.000 2.962 78 T HA 0.068 4.421 4.350 0.004 0.000 0.270 78 T C 2.292 177.020 174.700 0.047 0.000 1.088 78 T CA 2.249 64.359 62.100 0.017 0.000 1.127 78 T CB -0.064 68.816 68.868 0.020 0.000 0.883 78 T HN 0.971 nan 8.240 nan 0.000 0.493 79 V N 1.691 121.641 119.914 0.060 0.000 2.453 79 V HA -0.081 4.041 4.120 0.004 0.000 0.247 79 V C 2.750 178.930 176.094 0.144 0.000 1.048 79 V CA 1.930 64.284 62.300 0.089 0.000 1.049 79 V CB -0.536 31.334 31.823 0.078 0.000 0.672 79 V HN 0.640 nan 8.190 nan 0.000 0.457 80 E N 0.491 120.757 120.200 0.110 0.000 2.077 80 E HA -0.256 4.096 4.350 0.004 0.000 0.193 80 E C 2.208 178.872 176.600 0.107 0.000 0.989 80 E CA 1.354 57.816 56.400 0.104 0.000 0.800 80 E CB -0.062 29.632 29.700 -0.010 0.000 0.746 80 E HN 0.557 nan 8.360 nan 0.000 0.452 81 K N 0.120 120.561 120.400 0.069 0.000 2.097 81 K HA -0.115 4.208 4.320 0.004 0.000 0.206 81 K C 2.185 178.847 176.600 0.104 0.000 1.049 81 K CA 0.983 57.304 56.287 0.057 0.000 0.933 81 K CB -0.130 32.385 32.500 0.024 0.000 0.717 81 K HN 0.166 nan 8.250 nan 0.000 0.442 82 A N 1.398 124.300 122.820 0.136 0.000 1.902 82 A HA -0.157 4.166 4.320 0.004 0.000 0.217 82 A C 1.007 178.800 177.584 0.349 0.000 1.181 82 A CA 0.655 52.794 52.037 0.171 0.000 0.623 82 A CB -0.498 18.590 19.000 0.146 0.000 0.818 82 A HN 0.388 nan 8.150 nan 0.000 0.443 89 E N 2.724 122.922 120.200 -0.002 0.000 2.051 89 E HA -0.113 4.239 4.350 0.004 0.000 0.192 89 E C 1.974 178.607 176.600 0.056 0.000 0.991 89 E CA 1.533 57.897 56.400 -0.060 0.000 0.799 89 E CB -0.254 29.373 29.700 -0.121 0.000 0.748 89 E HN 0.458 nan 8.360 nan 0.000 0.449 90 A N 1.124 124.061 122.820 0.195 0.000 1.940 90 A HA -0.226 4.096 4.320 0.004 0.000 0.219 90 A C 2.008 179.662 177.584 0.116 0.000 1.176 90 A CA 1.843 54.002 52.037 0.203 0.000 0.631 90 A CB -0.521 18.766 19.000 0.479 0.000 0.814 90 A HN 0.377 nan 8.150 nan 0.000 0.446 91 E N -0.844 119.420 120.200 0.107 0.000 2.072 91 E HA -0.143 4.209 4.350 0.004 0.000 0.191 91 E C 2.347 178.969 176.600 0.038 0.000 0.985 91 E CA 0.784 57.221 56.400 0.062 0.000 0.801 91 E CB -0.104 29.625 29.700 0.049 0.000 0.750 91 E HN 0.342 nan 8.360 nan 0.000 0.452 92 R N 0.451 120.967 120.500 0.026 0.000 2.081 92 R HA -0.078 4.264 4.340 0.004 0.000 0.235 92 R C 2.376 178.707 176.300 0.053 0.000 1.131 92 R CA 0.801 56.913 56.100 0.021 0.000 0.960 92 R CB -0.921 29.372 30.300 -0.013 0.000 0.856 92 R HN 0.142 nan 8.270 nan 0.000 0.436 93 V N 0.832 120.794 119.914 0.079 0.000 2.515 93 V HA -0.184 3.938 4.120 0.004 0.000 0.250 93 V C 2.574 178.739 176.094 0.119 0.000 1.058 93 V CA 1.908 64.297 62.300 0.147 0.000 1.064 93 V CB -0.526 31.405 31.823 0.180 0.000 0.675 93 V HN 0.357 nan 8.190 nan 0.000 0.461 94 S N -0.069 115.651 115.700 0.035 0.000 2.355 94 S HA -0.240 4.232 4.470 0.004 0.000 0.222 94 S C 1.954 176.580 174.600 0.043 0.000 1.031 94 S CA 1.950 60.156 58.200 0.009 0.000 0.993 94 S CB -0.208 62.990 63.200 -0.002 0.000 0.859 94 S HN 0.713 nan 8.310 nan 0.000 0.453 95 E N 0.715 120.933 120.200 0.029 0.000 2.118 95 E HA -0.099 4.253 4.350 0.004 0.000 0.195 95 E C 2.115 178.713 176.600 -0.003 0.000 0.992 95 E CA 1.315 57.723 56.400 0.014 0.000 0.804 95 E CB -0.263 29.442 29.700 0.009 0.000 0.741 95 E HN 0.479 nan 8.360 nan 0.000 0.458 96 L N 0.439 121.654 121.223 -0.013 0.000 1.989 96 L HA -0.230 4.112 4.340 0.004 0.000 0.211 96 L C 2.534 179.303 176.870 -0.168 0.000 1.071 96 L CA 1.292 56.068 54.840 -0.108 0.000 0.749 96 L CB -0.534 41.427 42.059 -0.164 0.000 0.890 96 L HN 0.320 nan 8.230 nan 0.000 0.431 97 H N -0.639 118.426 119.070 -0.008 0.000 2.457 97 H HA -0.114 4.446 4.556 0.007 0.000 0.294 97 H C 2.271 177.602 175.328 0.006 0.000 1.064 97 H CA 1.146 57.205 56.048 0.019 0.000 1.330 97 H CB 0.141 29.949 29.762 0.076 0.000 1.395 97 H HN 0.331 nan 8.280 nan 0.000 0.541 98 L N 0.907 122.179 121.223 0.082 0.000 2.093 98 L HA -0.153 4.189 4.340 0.004 0.000 0.208 98 L C 2.517 179.385 176.870 -0.004 0.000 1.085 98 L CA 1.314 56.177 54.840 0.038 0.000 0.755 98 L CB -0.142 41.929 42.059 0.021 0.000 0.904 98 L HN 0.260 nan 8.230 nan 0.000 0.435 99 E N -0.726 119.456 120.200 -0.030 0.000 2.150 99 E HA -0.179 4.173 4.350 0.004 0.000 0.193 99 E C 2.055 178.605 176.600 -0.084 0.000 0.985 99 E CA 1.145 57.508 56.400 -0.062 0.000 0.814 99 E CB 0.164 29.821 29.700 -0.071 0.000 0.752 99 E HN 0.373 nan 8.360 nan 0.000 0.466 100 V N 1.904 121.775 119.914 -0.071 0.000 2.295 100 V HA -0.242 3.880 4.120 0.004 0.000 0.246 100 V C 2.607 178.677 176.094 -0.041 0.000 1.049 100 V CA 1.926 64.191 62.300 -0.059 0.000 1.024 100 V CB -0.612 31.192 31.823 -0.032 0.000 0.648 100 V HN 0.274 nan 8.190 nan 0.000 0.447 101 K N 0.785 121.178 120.400 -0.011 0.000 2.032 101 K HA -0.195 4.127 4.320 0.004 0.000 0.209 101 K C 2.174 178.735 176.600 -0.066 0.000 1.048 101 K CA 1.953 58.228 56.287 -0.019 0.000 0.927 101 K CB -0.464 32.039 32.500 0.004 0.000 0.712 101 K HN 0.411 nan 8.250 nan 0.000 0.441 102 A N 0.600 123.376 122.820 -0.074 0.000 1.933 102 A HA -0.118 4.204 4.320 0.004 0.000 0.218 102 A C 2.312 179.817 177.584 -0.132 0.000 1.175 102 A CA 2.151 54.132 52.037 -0.093 0.000 0.628 102 A CB -0.532 18.421 19.000 -0.079 0.000 0.814 102 A HN 0.411 nan 8.150 nan 0.000 0.444 103 S N -0.570 115.014 115.700 -0.193 0.000 2.387 103 S HA 0.122 4.594 4.470 0.004 0.000 0.226 103 S C 1.009 175.464 174.600 -0.242 0.000 1.026 103 S CA 0.198 58.178 58.200 -0.366 0.000 0.972 103 S CB -0.406 62.374 63.200 -0.700 0.000 0.814 103 S HN 0.462 nan 8.310 nan 0.000 0.477 107 D N 0.935 121.342 120.400 0.011 0.000 3.012 107 D HA 0.100 4.743 4.640 0.004 0.000 0.284 107 D C 0.854 177.220 176.300 0.110 0.000 1.259 107 D CA 0.654 54.687 54.000 0.055 0.000 1.036 107 D CB -0.051 40.767 40.800 0.030 0.000 1.167 107 D HN -0.011 nan 8.370 nan 0.000 0.429 108 D N 0.795 121.271 120.400 0.126 0.000 2.078 108 D HA -0.142 4.500 4.640 0.004 0.000 0.193 108 D C 1.980 178.342 176.300 0.104 0.000 0.990 108 D CA 0.652 54.714 54.000 0.103 0.000 0.827 108 D CB -0.639 40.225 40.800 0.107 0.000 0.975 108 D HN 0.093 nan 8.370 nan 0.000 0.451 109 F N 2.131 122.071 119.950 -0.016 0.000 2.065 109 F HA -0.222 4.309 4.527 0.007 0.000 0.298 109 F C 2.315 178.128 175.800 0.022 0.000 1.112 109 F CA 1.543 59.532 58.000 -0.018 0.000 1.212 109 F CB 0.085 39.048 39.000 -0.062 0.000 0.975 109 F HN -0.187 nan 8.300 nan 0.000 0.476 110 E N 0.495 120.849 120.200 0.256 0.000 2.077 110 E HA -0.265 4.087 4.350 0.004 0.000 0.193 110 E C 2.199 178.864 176.600 0.107 0.000 0.989 110 E CA 1.323 57.821 56.400 0.164 0.000 0.800 110 E CB -0.501 29.295 29.700 0.161 0.000 0.746 110 E HN 0.475 nan 8.360 nan 0.000 0.452 111 K N 0.712 121.193 120.400 0.135 0.000 2.063 111 K HA -0.126 4.196 4.320 0.004 0.000 0.208 111 K C 2.240 179.044 176.600 0.339 0.000 1.048 111 K CA 1.116 57.529 56.287 0.211 0.000 0.928 111 K CB -0.128 32.489 32.500 0.196 0.000 0.713 111 K HN 0.032 nan 8.250 nan 0.000 0.442 112 I N 0.862 121.582 120.570 0.250 0.000 2.252 112 I HA -0.251 3.921 4.170 0.004 0.000 0.245 112 I C 2.559 178.760 176.117 0.141 0.000 1.102 112 I CA 1.135 62.622 61.300 0.311 0.000 1.385 112 I CB -0.243 37.760 38.000 0.004 0.000 1.064 112 I HN 0.199 nan 8.210 nan 0.000 0.414 113 K N 1.047 121.413 120.400 -0.056 0.000 2.063 113 K HA -0.206 4.116 4.320 0.004 0.000 0.208 113 K C 1.930 178.539 176.600 0.016 0.000 1.048 113 K CA 1.681 57.913 56.287 -0.091 0.000 0.928 113 K CB -0.013 32.387 32.500 -0.167 0.000 0.713 113 K HN 0.260 nan 8.250 nan 0.000 0.442 114 N N -0.239 118.494 118.700 0.055 0.000 2.270 114 N HA -0.163 4.579 4.740 0.004 0.000 0.181 114 N C 1.314 176.824 175.510 -0.001 0.000 1.016 114 N CA 1.026 54.099 53.050 0.039 0.000 0.870 114 N CB -0.302 38.221 38.487 0.061 0.000 0.979 114 N HN 0.369 nan 8.380 nan 0.000 0.431 115 W N 2.266 123.458 121.300 -0.181 0.000 2.381 115 W HA -0.083 4.579 4.660 0.003 0.000 0.301 115 W C 2.477 178.846 176.519 -0.249 0.000 1.205 115 W CA 1.184 58.290 57.345 -0.399 0.000 1.285 115 W CB -0.186 28.619 29.460 -1.092 0.000 1.133 115 W HN 0.114 nan 8.180 nan 0.000 0.521 116 Q N 0.913 120.815 119.800 0.170 0.000 2.124 116 Q HA -0.275 4.067 4.340 0.004 0.000 0.202 116 Q C 2.160 178.173 176.000 0.021 0.000 0.977 116 Q CA 2.362 58.278 55.803 0.187 0.000 0.850 116 Q CB -0.297 28.494 28.738 0.087 0.000 0.901 116 Q HN 0.481 nan 8.270 nan 0.000 0.429 117 K N -0.893 119.472 120.400 -0.059 0.000 2.228 117 K HA -0.068 4.254 4.320 0.004 0.000 0.202 117 K C 1.441 177.869 176.600 -0.286 0.000 1.051 117 K CA 1.060 57.286 56.287 -0.100 0.000 0.960 117 K CB 0.133 32.613 32.500 -0.034 0.000 0.743 117 K HN 0.076 nan 8.250 nan 0.000 0.458 118 E N 0.878 120.878 120.200 -0.334 0.000 2.230 118 E HA 0.016 4.368 4.350 0.004 0.000 0.192 118 E C 1.930 178.228 176.600 -0.503 0.000 0.987 118 E CA 1.020 57.209 56.400 -0.352 0.000 0.841 118 E CB 0.256 29.756 29.700 -0.333 0.000 0.783 118 E HN 0.490 nan 8.360 nan 0.000 0.481 119 A N 0.257 122.608 122.820 -0.781 0.000 1.984 119 A HA 0.125 4.447 4.320 0.004 0.000 0.214 119 A C 0.529 177.663 177.584 -0.751 0.000 1.173 119 A CA 0.355 51.851 52.037 -0.902 0.000 0.673 119 A CB 0.105 18.027 19.000 -1.797 0.000 0.830 119 A HN 0.053 nan 8.150 nan 0.000 0.453 120 F N -0.253 119.450 119.950 -0.411 0.000 2.493 120 F HA 0.520 5.050 4.527 0.005 0.000 0.329 120 F C -0.578 175.018 175.800 -0.340 0.000 1.126 120 F CA -0.683 57.150 58.000 -0.277 0.000 0.937 120 F CB 1.526 40.295 39.000 -0.384 0.000 1.146 120 F HN 0.093 nan 8.300 nan 0.000 0.442 121 H N 2.139 121.399 119.070 0.317 0.000 2.708 121 H HA 0.305 4.864 4.556 0.005 0.000 0.320 121 H C -0.428 175.085 175.328 0.309 0.000 0.991 121 H CA -1.014 55.187 56.048 0.255 0.000 1.243 121 H CB 0.992 30.810 29.762 0.094 0.000 1.446 121 H HN 0.254 nan 8.280 nan 0.000 0.502 122 K N 2.910 123.500 120.400 0.316 0.000 2.401 122 K HA 0.107 4.429 4.320 0.004 0.000 0.278 122 K C 0.143 176.775 176.600 0.054 0.000 1.018 122 K CA 0.085 56.411 56.287 0.066 0.000 0.981 122 K CB 0.901 33.390 32.500 -0.018 0.000 0.933 122 K HN 0.738 nan 8.250 nan 0.000 0.477 127 G N -0.921 107.729 108.800 -0.249 0.000 2.746 127 G HA2 0.245 4.208 3.960 0.004 0.000 0.685 127 G HA3 0.245 4.208 3.960 0.004 0.000 0.685 127 G C -0.491 174.208 174.900 -0.334 0.000 1.350 127 G CA -0.459 44.467 45.100 -0.290 0.000 0.837 127 G HN 1.166 nan 8.290 nan 0.000 0.564 128 F N 1.425 121.390 119.950 0.024 0.000 2.394 128 F HA 0.483 5.011 4.527 0.003 0.000 0.340 128 F C 1.811 177.650 175.800 0.064 0.000 1.105 128 F CA -0.198 57.843 58.000 0.068 0.000 1.124 128 F CB 1.766 40.852 39.000 0.143 0.000 1.145 128 F HN 0.626 nan 8.300 nan 0.000 0.505 129 K N 2.138 122.699 120.400 0.270 0.000 2.044 129 K HA -0.196 4.126 4.320 0.004 0.000 0.210 129 K C 1.596 178.237 176.600 0.067 0.000 1.049 129 K CA 2.004 58.365 56.287 0.123 0.000 0.927 129 K CB -0.015 32.538 32.500 0.089 0.000 0.713 129 K HN 0.731 nan 8.250 nan 0.000 0.443 130 E N -0.195 120.042 120.200 0.060 0.000 2.268 130 E HA -0.093 4.259 4.350 0.004 0.000 0.195 130 E C 1.757 178.342 176.600 -0.024 0.000 0.995 130 E CA 1.076 57.401 56.400 -0.125 0.000 0.836 130 E CB -0.630 28.788 29.700 -0.470 0.000 0.763 130 E HN 0.282 nan 8.360 nan 0.000 0.491 131 T N 1.426 116.070 114.554 0.151 0.000 2.851 131 T HA -0.008 4.344 4.350 0.004 0.000 0.262 131 T C 1.648 176.426 174.700 0.130 0.000 1.043 131 T CA 0.718 62.930 62.100 0.188 0.000 1.140 131 T CB 0.104 69.144 68.868 0.286 0.000 0.872 131 T HN 0.038 nan 8.240 nan 0.000 0.446 132 K N 1.631 122.093 120.400 0.104 0.000 2.148 132 K HA -0.006 4.316 4.320 0.004 0.000 0.204 132 K C 2.172 178.790 176.600 0.031 0.000 1.050 132 K CA 1.042 57.371 56.287 0.069 0.000 0.942 132 K CB -0.253 32.276 32.500 0.049 0.000 0.724 132 K HN 0.530 nan 8.250 nan 0.000 0.446 133 E N 0.648 120.843 120.200 -0.008 0.000 2.072 133 E HA -0.120 4.233 4.350 0.004 0.000 0.191 133 E C 2.076 178.625 176.600 -0.084 0.000 0.985 133 E CA 0.988 57.352 56.400 -0.061 0.000 0.801 133 E CB -0.105 29.529 29.700 -0.111 0.000 0.750 133 E HN 0.269 nan 8.360 nan 0.000 0.452 134 A N 1.573 124.354 122.820 -0.065 0.000 1.877 134 A HA -0.265 4.057 4.320 0.004 0.000 0.216 134 A C 2.104 179.688 177.584 0.001 0.000 1.186 134 A CA 1.867 53.850 52.037 -0.090 0.000 0.620 134 A CB -0.494 18.534 19.000 0.046 0.000 0.822 134 A HN 0.173 nan 8.150 nan 0.000 0.443 135 E N 0.635 120.914 120.200 0.131 0.000 2.038 135 E HA -0.216 4.137 4.350 0.004 0.000 0.195 135 E C 1.488 178.136 176.600 0.080 0.000 1.000 135 E CA 1.943 58.464 56.400 0.201 0.000 0.803 135 E CB -0.340 29.481 29.700 0.202 0.000 0.750 135 E HN 0.552 nan 8.360 nan 0.000 0.448 136 D N -0.493 119.927 120.400 0.032 0.000 2.123 136 D HA -0.131 4.512 4.640 0.004 0.000 0.196 136 D C 1.896 178.168 176.300 -0.046 0.000 0.992 136 D CA 1.518 55.520 54.000 0.004 0.000 0.833 136 D CB -0.859 39.937 40.800 -0.008 0.000 0.954 136 D HN 0.407 nan 8.370 nan 0.000 0.455 137 G N -0.113 108.617 108.800 -0.116 0.000 2.446 137 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 137 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 137 G C 1.634 176.409 174.900 -0.208 0.000 1.168 137 G CA 0.294 45.278 45.100 -0.194 0.000 0.771 137 G HN 0.252 nan 8.290 nan 0.000 0.551 138 F N 0.680 120.472 119.950 -0.264 0.000 2.146 138 F HA 0.021 4.550 4.527 0.003 0.000 0.298 138 F C 3.101 178.655 175.800 -0.410 0.000 1.096 138 F CA 1.011 58.711 58.000 -0.501 0.000 1.275 138 F CB -0.021 38.253 39.000 -1.210 0.000 1.008 138 F HN -0.021 nan 8.300 nan 0.000 0.480 139 R N 0.412 120.850 120.500 -0.103 0.000 2.083 139 R HA -0.230 4.112 4.340 0.004 0.000 0.237 139 R C 2.149 178.493 176.300 0.074 0.000 1.137 139 R CA 1.842 57.968 56.100 0.042 0.000 0.951 139 R CB -0.490 29.863 30.300 0.088 0.000 0.851 139 R HN 0.201 nan 8.270 nan 0.000 0.434 140 K N 0.463 120.888 120.400 0.041 0.000 2.147 140 K HA -0.088 4.234 4.320 0.004 0.000 0.205 140 K C 1.846 178.498 176.600 0.086 0.000 1.049 140 K CA 1.337 57.656 56.287 0.053 0.000 0.936 140 K CB 0.011 32.522 32.500 0.019 0.000 0.722 140 K HN 0.190 nan 8.250 nan 0.000 0.446 141 A N 0.237 123.112 122.820 0.092 0.000 2.123 141 A HA -0.072 4.250 4.320 0.004 0.000 0.214 141 A C 1.807 179.563 177.584 0.287 0.000 1.152 141 A CA 0.854 52.981 52.037 0.149 0.000 0.728 141 A CB -0.109 18.958 19.000 0.112 0.000 0.814 141 A HN 0.472 nan 8.150 nan 0.000 0.464 142 Q N -1.005 118.964 119.800 0.282 0.000 2.317 142 Q HA 0.039 4.381 4.340 0.004 0.000 0.220 142 Q C 1.752 177.916 176.000 0.274 0.000 0.873 142 Q CA 0.476 56.515 55.803 0.394 0.000 0.936 142 Q CB 0.168 29.137 28.738 0.386 0.000 1.105 142 Q HN 0.364 nan 8.270 nan 0.000 0.520 143 K N 1.792 122.309 120.400 0.195 0.000 2.015 143 K HA -0.136 4.186 4.320 0.004 0.000 0.216 143 K C -0.954 175.718 176.600 0.120 0.000 1.052 143 K CA 2.355 58.725 56.287 0.138 0.000 0.937 143 K CB -1.140 31.421 32.500 0.103 0.000 0.719 143 K HN 0.233 nan 8.250 nan 0.000 0.446 144 P HA -0.174 nan 4.420 nan 0.000 0.213 144 P C 1.286 178.638 177.300 0.088 0.000 1.170 144 P CA 1.469 64.632 63.100 0.104 0.000 0.898 144 P CB -0.470 31.306 31.700 0.127 0.000 0.787 145 W N 1.266 122.516 121.300 -0.084 0.000 2.321 145 W HA -0.180 4.483 4.660 0.004 0.000 0.306 145 W C 2.616 179.012 176.519 -0.206 0.000 1.217 145 W CA 2.914 60.115 57.345 -0.239 0.000 1.257 145 W CB -1.058 27.994 29.460 -0.680 0.000 1.145 145 W HN -0.004 nan 8.180 nan 0.000 0.509 146 A N -0.010 122.843 122.820 0.055 0.000 1.933 146 A HA -0.246 4.076 4.320 0.004 0.000 0.218 146 A C 2.025 179.541 177.584 -0.113 0.000 1.175 146 A CA 2.059 54.083 52.037 -0.022 0.000 0.628 146 A CB -0.918 18.146 19.000 0.107 0.000 0.814 146 A HN 0.407 nan 8.150 nan 0.000 0.444 147 K N -0.464 119.895 120.400 -0.068 0.000 2.057 147 K HA -0.183 4.140 4.320 0.004 0.000 0.206 147 K C 2.103 178.626 176.600 -0.128 0.000 1.050 147 K CA 1.694 57.940 56.287 -0.068 0.000 0.935 147 K CB -0.115 32.370 32.500 -0.024 0.000 0.715 147 K HN 0.228 nan 8.250 nan 0.000 0.439 148 K N 1.048 121.335 120.400 -0.188 0.000 2.148 148 K HA -0.122 4.200 4.320 0.004 0.000 0.204 148 K C 1.920 178.325 176.600 -0.325 0.000 1.050 148 K CA 0.920 57.067 56.287 -0.234 0.000 0.942 148 K CB -0.408 31.934 32.500 -0.263 0.000 0.724 148 K HN 0.174 nan 8.250 nan 0.000 0.446 149 L N 1.134 122.067 121.223 -0.483 0.000 2.017 149 L HA -0.115 4.228 4.340 0.004 0.000 0.208 149 L C 1.765 178.489 176.870 -0.244 0.000 1.073 149 L CA 1.889 56.436 54.840 -0.488 0.000 0.745 149 L CB -0.498 41.177 42.059 -0.640 0.000 0.894 149 L HN 0.102 nan 8.230 nan 0.000 0.432 150 K N -0.464 119.829 120.400 -0.178 0.000 2.063 150 K HA -0.216 4.107 4.320 0.004 0.000 0.208 150 K C 1.977 178.534 176.600 -0.073 0.000 1.048 150 K CA 1.942 58.170 56.287 -0.098 0.000 0.928 150 K CB -0.181 32.278 32.500 -0.069 0.000 0.713 150 K HN 0.505 nan 8.250 nan 0.000 0.442 151 E N 0.262 120.413 120.200 -0.083 0.000 2.038 151 E HA -0.190 4.162 4.350 0.004 0.000 0.195 151 E C 2.013 178.602 176.600 -0.018 0.000 1.000 151 E CA 1.471 57.842 56.400 -0.047 0.000 0.803 151 E CB -0.081 29.584 29.700 -0.058 0.000 0.750 151 E HN 0.036 nan 8.360 nan 0.000 0.448 152 V N 1.940 121.825 119.914 -0.049 0.000 2.469 152 V HA -0.229 3.893 4.120 0.004 0.000 0.251 152 V C 2.152 178.307 176.094 0.103 0.000 1.064 152 V CA 1.618 63.929 62.300 0.018 0.000 1.066 152 V CB -0.464 31.306 31.823 -0.087 0.000 0.667 152 V HN 0.219 nan 8.190 nan 0.000 0.461 153 E N 0.370 120.577 120.200 0.012 0.000 2.106 153 E HA -0.127 4.225 4.350 0.004 0.000 0.192 153 E C 2.379 178.980 176.600 0.002 0.000 0.984 153 E CA 1.435 57.838 56.400 0.005 0.000 0.806 153 E CB -0.423 29.255 29.700 -0.037 0.000 0.750 153 E HN 0.591 nan 8.360 nan 0.000 0.458 154 A N 1.518 124.340 122.820 0.004 0.000 1.898 154 A HA 0.001 4.323 4.320 0.004 0.000 0.216 154 A C 2.400 179.995 177.584 0.018 0.000 1.181 154 A CA 1.751 53.788 52.037 0.001 0.000 0.620 154 A CB -0.488 18.512 19.000 -0.001 0.000 0.819 154 A HN 0.248 nan 8.150 nan 0.000 0.442 155 A N -0.400 122.464 122.820 0.073 0.000 2.015 155 A HA -0.117 4.206 4.320 0.004 0.000 0.219 155 A C 2.076 179.652 177.584 -0.015 0.000 1.163 155 A CA 1.867 53.978 52.037 0.124 0.000 0.646 155 A CB -0.362 18.803 19.000 0.275 0.000 0.806 155 A HN 0.569 nan 8.150 nan 0.000 0.448 156 K N 0.028 120.372 120.400 -0.093 0.000 2.007 156 K HA -0.088 4.234 4.320 0.004 0.000 0.206 156 K C 1.883 178.361 176.600 -0.204 0.000 1.047 156 K CA 1.461 57.482 56.287 -0.445 0.000 0.937 156 K CB -0.172 32.242 32.500 -0.143 0.000 0.718 156 K HN 0.395 nan 8.250 nan 0.000 0.438 157 K N -0.014 120.310 120.400 -0.127 0.000 2.148 157 K HA -0.044 4.278 4.320 0.004 0.000 0.204 157 K C 1.952 178.547 176.600 -0.008 0.000 1.050 157 K CA 1.003 57.230 56.287 -0.099 0.000 0.942 157 K CB 0.019 32.467 32.500 -0.086 0.000 0.724 157 K HN 0.176 nan 8.250 nan 0.000 0.446 158 A N 0.964 123.783 122.820 -0.002 0.000 2.119 158 A HA -0.145 4.177 4.320 0.004 0.000 0.216 158 A C 1.894 179.493 177.584 0.025 0.000 1.152 158 A CA 1.007 53.049 52.037 0.009 0.000 0.708 158 A CB -0.484 18.518 19.000 0.003 0.000 0.805 158 A HN 0.284 nan 8.150 nan 0.000 0.460 159 H N -0.622 118.408 119.070 -0.065 0.000 2.372 159 H HA -0.068 4.491 4.556 0.004 0.000 0.301 159 H C 1.713 176.997 175.328 -0.074 0.000 1.065 159 H CA 1.786 57.775 56.048 -0.098 0.000 1.364 159 H CB -0.097 29.512 29.762 -0.254 0.000 1.406 159 H HN 0.605 nan 8.280 nan 0.000 0.521 160 H N 0.064 119.179 119.070 0.074 0.000 2.462 160 H HA 0.113 4.671 4.556 0.004 0.000 0.292 160 H C 2.266 177.596 175.328 0.003 0.000 1.049 160 H CA 1.101 57.175 56.048 0.042 0.000 1.334 160 H CB -0.134 29.614 29.762 -0.024 0.000 1.404 160 H HN 0.445 nan 8.280 nan 0.000 0.544 161 A N 0.671 123.553 122.820 0.103 0.000 1.902 161 A HA -0.114 4.208 4.320 0.004 0.000 0.217 161 A C 2.463 180.049 177.584 0.002 0.000 1.181 161 A CA 1.851 53.910 52.037 0.036 0.000 0.623 161 A CB -0.900 18.108 19.000 0.013 0.000 0.818 161 A HN 0.464 nan 8.150 nan 0.000 0.443 162 A N -1.800 121.002 122.820 -0.031 0.000 1.984 162 A HA -0.036 4.287 4.320 0.004 0.000 0.214 162 A C 2.245 179.790 177.584 -0.066 0.000 1.173 162 A CA 1.171 53.170 52.037 -0.063 0.000 0.673 162 A CB -1.204 17.730 19.000 -0.110 0.000 0.830 162 A HN 0.741 nan 8.150 nan 0.000 0.453 163 C N -0.249 119.011 119.300 -0.067 0.000 2.419 163 C HA 0.023 4.485 4.460 0.004 0.000 0.283 163 C C 2.439 177.415 174.990 -0.024 0.000 1.373 163 C CA 1.613 60.602 59.018 -0.049 0.000 1.781 163 C CB -1.011 26.716 27.740 -0.022 0.000 1.886 163 C HN 0.626 nan 8.230 nan 0.000 0.520 164 K N -0.093 120.304 120.400 -0.005 0.000 2.348 164 K HA 0.020 4.342 4.320 0.004 0.000 0.194 164 K C 1.914 178.513 176.600 -0.003 0.000 1.052 164 K CA 0.563 56.853 56.287 0.005 0.000 1.004 164 K CB -0.176 32.341 32.500 0.027 0.000 0.873 164 K HN 0.331 nan 8.250 nan 0.000 0.523 165 E N 1.886 122.080 120.200 -0.010 0.000 2.204 165 E HA -0.195 4.157 4.350 0.004 0.000 0.194 165 E C 1.471 178.061 176.600 -0.016 0.000 0.989 165 E CA 1.652 58.044 56.400 -0.013 0.000 0.824 165 E CB 0.126 29.815 29.700 -0.019 0.000 0.756 165 E HN 0.528 nan 8.360 nan 0.000 0.477 166 E N 0.274 120.461 120.200 -0.021 0.000 2.028 166 E HA -0.151 4.201 4.350 0.004 0.000 0.190 166 E C 1.600 178.191 176.600 -0.014 0.000 0.984 166 E CA 0.883 57.270 56.400 -0.021 0.000 0.800 166 E CB -0.384 29.300 29.700 -0.027 0.000 0.758 166 E HN 0.038 nan 8.360 nan 0.000 0.448 167 K N 0.446 120.839 120.400 -0.012 0.000 2.616 167 K HA 0.023 4.345 4.320 0.004 0.000 0.192 167 K C 1.766 178.362 176.600 -0.006 0.000 1.031 167 K CA 0.263 56.545 56.287 -0.008 0.000 1.004 167 K CB -0.011 32.486 32.500 -0.006 0.000 0.810 167 K HN 0.269 nan 8.250 nan 0.000 0.497 168 L N -0.693 120.526 121.223 -0.007 0.000 2.253 168 L HA 0.063 4.405 4.340 0.004 0.000 0.205 168 L C 2.009 178.875 176.870 -0.006 0.000 1.078 168 L CA 0.558 55.395 54.840 -0.005 0.000 0.805 168 L CB 0.032 42.088 42.059 -0.005 0.000 0.963 168 L HN 0.092 nan 8.230 nan 0.000 0.459 169 A N -0.111 122.705 122.820 -0.008 0.000 1.956 169 A HA 0.044 4.366 4.320 0.004 0.000 0.212 169 A C 2.019 179.599 177.584 -0.007 0.000 1.188 169 A CA 0.526 52.559 52.037 -0.008 0.000 0.675 169 A CB -0.418 18.576 19.000 -0.010 0.000 0.845 169 A HN 0.385 nan 8.150 nan 0.000 0.455 170 I N 0.175 120.740 120.570 -0.008 0.000 2.208 170 I HA -0.234 3.938 4.170 0.004 0.000 0.245 170 I C 2.480 178.594 176.117 -0.005 0.000 1.097 170 I CA 1.496 62.792 61.300 -0.007 0.000 1.363 170 I CB -0.251 37.745 38.000 -0.007 0.000 1.051 170 I HN 0.208 nan 8.210 nan 0.000 0.413 171 S N 0.377 116.074 115.700 -0.005 0.000 2.402 171 S HA -0.098 4.375 4.470 0.004 0.000 0.229 171 S C 1.969 176.567 174.600 -0.003 0.000 1.021 171 S CA 0.927 59.124 58.200 -0.003 0.000 0.974 171 S CB -0.234 62.964 63.200 -0.003 0.000 0.800 171 S HN 0.388 nan 8.310 nan 0.000 0.484 172 R N 1.198 121.696 120.500 -0.004 0.000 2.193 172 R HA -0.078 4.264 4.340 0.004 0.000 0.229 172 R C 2.297 178.595 176.300 -0.004 0.000 1.110 172 R CA 1.077 57.175 56.100 -0.004 0.000 0.988 172 R CB -0.194 30.104 30.300 -0.004 0.000 0.871 172 R HN 0.551 nan 8.270 nan 0.000 0.458 173 E N 0.855 121.052 120.200 -0.004 0.000 2.153 173 E HA -0.199 4.153 4.350 0.004 0.000 0.194 173 E C 1.783 178.381 176.600 -0.003 0.000 0.988 173 E CA 1.209 57.607 56.400 -0.004 0.000 0.811 173 E CB 0.027 29.725 29.700 -0.004 0.000 0.746 173 E HN 0.389 nan 8.360 nan 0.000 0.466 174 A N 0.941 123.759 122.820 -0.003 0.000 1.930 174 A HA -0.121 4.201 4.320 0.004 0.000 0.215 174 A C 1.730 179.313 177.584 -0.002 0.000 1.176 174 A CA 1.310 53.346 52.037 -0.002 0.000 0.632 174 A CB -0.451 18.548 19.000 -0.002 0.000 0.819 174 A HN 0.270 nan 8.150 nan 0.000 0.445 175 N N 0.257 118.955 118.700 -0.002 0.000 2.573 175 N HA -0.023 4.719 4.740 0.004 0.000 0.187 175 N C 1.532 177.041 175.510 -0.002 0.000 1.107 175 N CA 1.185 54.234 53.050 -0.002 0.000 0.918 175 N CB 0.002 38.488 38.487 -0.002 0.000 0.966 175 N HN 0.430 nan 8.380 nan 0.000 0.448 176 S N 0.131 115.829 115.700 -0.002 0.000 2.387 176 S HA 0.072 4.544 4.470 0.004 0.000 0.221 176 S C 1.621 176.219 174.600 -0.002 0.000 1.041 176 S CA 0.453 58.652 58.200 -0.002 0.000 0.959 176 S CB 0.150 63.348 63.200 -0.003 0.000 0.843 176 S HN 0.185 nan 8.310 nan 0.000 0.488 177 K N 2.488 122.887 120.400 -0.002 0.000 2.152 177 K HA 0.101 4.423 4.320 0.004 0.000 0.206 177 K C 1.914 178.513 176.600 -0.002 0.000 1.048 177 K CA 1.152 57.438 56.287 -0.002 0.000 0.933 177 K CB -0.736 31.763 32.500 -0.002 0.000 0.721 177 K HN 0.376 nan 8.250 nan 0.000 0.447 178 A N 1.457 124.276 122.820 -0.002 0.000 2.209 178 A HA -0.094 4.228 4.320 0.004 0.000 0.212 178 A C 0.376 177.959 177.584 -0.001 0.000 1.158 178 A CA 0.315 52.351 52.037 -0.001 0.000 0.742 178 A CB -0.355 18.645 19.000 -0.001 0.000 0.790 178 A HN 0.232 nan 8.150 nan 0.000 0.472 179 D N -0.534 119.865 120.400 -0.002 0.000 2.380 179 D HA 0.365 5.007 4.640 0.004 0.000 0.230 179 D C -1.646 174.653 176.300 -0.002 0.000 1.154 179 D CA -1.940 52.059 54.000 -0.002 0.000 0.859 179 D CB 1.071 41.870 40.800 -0.002 0.000 1.045 179 D HN -0.013 nan 8.370 nan 0.000 0.495 180 P HA -0.181 nan 4.420 nan 0.000 0.216 180 P C 1.378 178.677 177.300 -0.001 0.000 1.150 180 P CA 0.689 63.788 63.100 -0.001 0.000 0.843 180 P CB 0.205 31.904 31.700 -0.001 0.000 0.787 181 S N -0.877 114.822 115.700 -0.001 0.000 2.383 181 S HA -0.153 4.319 4.470 0.004 0.000 0.229 181 S C 1.095 175.694 174.600 -0.002 0.000 1.030 181 S CA 0.431 58.630 58.200 -0.002 0.000 1.002 181 S CB -1.169 62.030 63.200 -0.002 0.000 0.829 181 S HN 0.144 nan 8.310 nan 0.000 0.467 182 L N 1.908 123.130 121.223 -0.002 0.000 3.790 182 L HA -0.178 4.165 4.340 0.004 0.000 0.602 182 L C -0.953 175.916 176.870 -0.002 0.000 1.172 182 L CA -0.428 54.411 54.840 -0.002 0.000 0.901 182 L CB -1.325 40.733 42.059 -0.002 0.000 1.342 182 L HN 0.424 nan 8.230 nan 0.000 0.820 183 N N 3.481 122.180 118.700 -0.002 0.000 2.353 183 N HA 0.046 4.788 4.740 0.004 0.000 0.248 183 N C -1.497 174.012 175.510 -0.002 0.000 1.240 183 N CA -0.612 52.436 53.050 -0.002 0.000 0.862 183 N CB 0.482 38.968 38.487 -0.002 0.000 1.086 183 N HN 0.342 nan 8.380 nan 0.000 0.453 184 P HA -0.123 nan 4.420 nan 0.000 0.209 184 P C 0.755 178.053 177.300 -0.003 0.000 1.053 184 P CA 1.022 64.121 63.100 -0.002 0.000 0.855 184 P CB 0.217 31.915 31.700 -0.002 0.000 0.566 185 E N -0.587 119.611 120.200 -0.003 0.000 2.338 185 E HA -0.167 4.186 4.350 0.004 0.000 0.197 185 E C 1.943 178.541 176.600 -0.003 0.000 1.007 185 E CA 0.507 56.905 56.400 -0.003 0.000 0.849 185 E CB -0.394 29.304 29.700 -0.003 0.000 0.774 185 E HN 0.431 nan 8.360 nan 0.000 0.506 186 Q N 0.306 120.105 119.800 -0.003 0.000 2.500 186 Q HA -0.067 4.275 4.340 0.004 0.000 0.213 186 Q C 2.068 178.066 176.000 -0.003 0.000 0.974 186 Q CA 0.474 56.275 55.803 -0.003 0.000 0.918 186 Q CB 0.076 28.813 28.738 -0.003 0.000 0.980 186 Q HN 0.361 nan 8.270 nan 0.000 0.505 187 L N -0.151 121.070 121.223 -0.003 0.000 2.253 187 L HA -0.048 4.294 4.340 0.004 0.000 0.205 187 L C 1.379 178.247 176.870 -0.004 0.000 1.078 187 L CA 0.811 55.649 54.840 -0.003 0.000 0.805 187 L CB 0.211 42.269 42.059 -0.003 0.000 0.963 187 L HN -0.059 nan 8.230 nan 0.000 0.459 188 K N 0.408 120.806 120.400 -0.004 0.000 2.097 188 K HA -0.159 4.163 4.320 0.004 0.000 0.205 188 K C 1.870 178.467 176.600 -0.005 0.000 1.050 188 K CA 1.053 57.338 56.287 -0.004 0.000 0.938 188 K CB -0.304 32.194 32.500 -0.004 0.000 0.718 188 K HN 0.011 nan 8.250 nan 0.000 0.442 189 K N 1.073 121.470 120.400 -0.005 0.000 2.160 189 K HA -0.121 4.201 4.320 0.004 0.000 0.206 189 K C 1.682 178.278 176.600 -0.006 0.000 1.047 189 K CA 1.089 57.373 56.287 -0.005 0.000 0.930 189 K CB -0.445 32.052 32.500 -0.005 0.000 0.720 189 K HN 0.113 nan 8.250 nan 0.000 0.450 190 L N 0.931 122.151 121.223 -0.005 0.000 2.313 190 L HA 0.027 4.369 4.340 0.004 0.000 0.214 190 L C 1.520 178.386 176.870 -0.007 0.000 1.119 190 L CA 1.457 56.293 54.840 -0.006 0.000 0.809 190 L CB -0.265 41.791 42.059 -0.005 0.000 0.933 190 L HN 0.270 nan 8.230 nan 0.000 0.449 191 Q N -0.931 118.865 119.800 -0.006 0.000 2.482 191 Q HA -0.081 4.261 4.340 0.004 0.000 0.209 191 Q C 0.790 176.786 176.000 -0.008 0.000 0.961 191 Q CA 0.806 56.605 55.803 -0.007 0.000 0.945 191 Q CB 0.146 28.881 28.738 -0.006 0.000 1.012 191 Q HN 0.567 nan 8.270 nan 0.000 0.515 192 D N 0.526 120.921 120.400 -0.008 0.000 2.259 192 D HA -0.035 4.607 4.640 0.004 0.000 0.216 192 D C 0.838 177.131 176.300 -0.011 0.000 0.961 192 D CA 0.704 54.698 54.000 -0.009 0.000 0.878 192 D CB 0.233 41.028 40.800 -0.008 0.000 1.009 192 D HN -0.007 nan 8.370 nan 0.000 0.490 193 K N 0.314 120.708 120.400 -0.010 0.000 2.569 193 K HA 0.163 4.486 4.320 0.004 0.000 0.193 193 K C 1.189 177.781 176.600 -0.013 0.000 1.026 193 K CA 0.136 56.416 56.287 -0.012 0.000 1.093 193 K CB 0.471 32.965 32.500 -0.011 0.000 0.849 193 K HN 0.254 nan 8.250 nan 0.000 0.509 194 I N -0.696 119.866 120.570 -0.012 0.000 4.139 194 I HA -0.051 4.121 4.170 0.004 0.000 0.320 194 I C 1.929 178.037 176.117 -0.014 0.000 1.290 194 I CA 0.447 61.739 61.300 -0.013 0.000 1.253 194 I CB 0.518 38.511 38.000 -0.010 0.000 1.122 194 I HN 0.108 nan 8.210 nan 0.000 0.421 195 E N 0.954 121.145 120.200 -0.014 0.000 2.162 195 E HA -0.093 4.260 4.350 0.004 0.000 0.193 195 E C 1.864 178.453 176.600 -0.018 0.000 0.953 195 E CA 0.320 56.712 56.400 -0.015 0.000 0.849 195 E CB 0.251 29.944 29.700 -0.012 0.000 0.810 195 E HN 0.309 nan 8.360 nan 0.000 0.470 196 K N 0.069 120.458 120.400 -0.018 0.000 2.103 196 K HA -0.055 4.267 4.320 0.004 0.000 0.204 196 K C 2.234 178.817 176.600 -0.027 0.000 1.052 196 K CA 1.192 57.466 56.287 -0.021 0.000 0.945 196 K CB -0.067 32.422 32.500 -0.018 0.000 0.722 196 K HN 0.220 nan 8.250 nan 0.000 0.443 197 C N 1.021 120.305 119.300 -0.027 0.000 2.440 197 C HA -0.033 4.429 4.460 0.004 0.000 0.278 197 C C 2.333 177.298 174.990 -0.043 0.000 1.295 197 C CA 0.604 59.602 59.018 -0.033 0.000 1.738 197 C CB -0.362 27.362 27.740 -0.027 0.000 1.987 197 C HN 0.354 nan 8.230 nan 0.000 0.492 198 K N 0.927 121.306 120.400 -0.035 0.000 2.487 198 K HA -0.028 4.294 4.320 0.004 0.000 0.192 198 K C 2.025 178.600 176.600 -0.042 0.000 1.027 198 K CA 0.632 56.896 56.287 -0.038 0.000 1.054 198 K CB -0.397 32.087 32.500 -0.026 0.000 0.824 198 K HN 0.630 nan 8.250 nan 0.000 0.510 199 Q N 0.072 119.848 119.800 -0.040 0.000 2.089 199 Q HA -0.095 4.247 4.340 0.004 0.000 0.195 199 Q C 0.603 176.572 176.000 -0.051 0.000 0.963 199 Q CA 1.762 57.542 55.803 -0.037 0.000 0.834 199 Q CB 0.096 28.817 28.738 -0.029 0.000 0.906 199 Q HN 0.272 nan 8.270 nan 0.000 0.452 200 D N 0.080 120.443 120.400 -0.062 0.000 2.264 200 D HA -0.118 4.524 4.640 0.004 0.000 0.208 200 D C 1.824 178.042 176.300 -0.136 0.000 0.966 200 D CA 0.799 54.750 54.000 -0.081 0.000 0.864 200 D CB 0.145 40.901 40.800 -0.074 0.000 0.933 200 D HN 0.099 nan 8.370 nan 0.000 0.499 201 V N 0.696 120.521 119.914 -0.147 0.000 2.469 201 V HA -0.196 3.926 4.120 0.004 0.000 0.251 201 V C 2.208 178.179 176.094 -0.206 0.000 1.064 201 V CA 1.153 63.312 62.300 -0.235 0.000 1.066 201 V CB -0.359 31.378 31.823 -0.143 0.000 0.667 201 V HN 0.294 nan 8.190 nan 0.000 0.461 202 L N -0.846 120.317 121.223 -0.099 0.000 2.209 202 L HA -0.046 4.296 4.340 0.004 0.000 0.207 202 L C 2.513 179.361 176.870 -0.037 0.000 1.094 202 L CA 1.286 56.099 54.840 -0.045 0.000 0.790 202 L CB -0.189 41.856 42.059 -0.023 0.000 0.932 202 L HN 0.233 nan 8.230 nan 0.000 0.447 203 K N -0.337 120.030 120.400 -0.056 0.000 1.984 203 K HA -0.146 4.176 4.320 0.004 0.000 0.209 203 K C 2.019 178.602 176.600 -0.028 0.000 1.046 203 K CA 2.049 58.315 56.287 -0.035 0.000 0.934 203 K CB -0.640 31.837 32.500 -0.039 0.000 0.717 203 K HN 0.459 nan 8.250 nan 0.000 0.438 204 T N 0.370 114.872 114.554 -0.086 0.000 2.759 204 T HA -0.228 4.125 4.350 0.004 0.000 0.269 204 T C 1.957 176.703 174.700 0.077 0.000 1.042 204 T CA 1.561 63.623 62.100 -0.064 0.000 1.140 204 T CB -0.188 68.551 68.868 -0.214 0.000 0.864 204 T HN 0.196 nan 8.240 nan 0.000 0.455 205 K N 1.234 121.651 120.400 0.029 0.000 1.991 205 K HA -0.193 4.130 4.320 0.004 0.000 0.212 205 K C 2.465 179.202 176.600 0.229 0.000 1.049 205 K CA 1.897 58.371 56.287 0.310 0.000 0.932 205 K CB -0.232 32.408 32.500 0.233 0.000 0.717 205 K HN 0.548 nan 8.250 nan 0.000 0.441 206 E N 0.371 120.639 120.200 0.113 0.000 2.118 206 E HA -0.210 4.142 4.350 0.004 0.000 0.195 206 E C 2.061 178.709 176.600 0.080 0.000 0.992 206 E CA 1.506 57.951 56.400 0.075 0.000 0.804 206 E CB 0.040 29.764 29.700 0.040 0.000 0.741 206 E HN 0.332 nan 8.360 nan 0.000 0.458 207 K N 0.166 120.623 120.400 0.096 0.000 2.002 207 K HA -0.191 4.132 4.320 0.004 0.000 0.209 207 K C 2.200 178.886 176.600 0.143 0.000 1.048 207 K CA 1.373 57.716 56.287 0.093 0.000 0.930 207 K CB -0.417 32.133 32.500 0.084 0.000 0.714 207 K HN 0.101 nan 8.250 nan 0.000 0.438 208 Y N 2.716 123.053 120.300 0.063 0.000 2.114 208 Y HA -0.262 4.290 4.550 0.004 0.000 0.282 208 Y C 1.716 177.632 175.900 0.026 0.000 1.165 208 Y CA 1.698 59.835 58.100 0.062 0.000 1.148 208 Y CB -0.221 38.319 38.460 0.133 0.000 0.972 208 Y HN 0.147 nan 8.280 nan 0.000 0.504 209 E N -0.290 119.901 120.200 -0.015 0.000 2.208 209 E HA -0.173 4.179 4.350 0.004 0.000 0.193 209 E C 2.170 178.715 176.600 -0.092 0.000 0.988 209 E CA 0.957 57.279 56.400 -0.129 0.000 0.828 209 E CB -0.113 29.567 29.700 -0.033 0.000 0.763 209 E HN 0.433 nan 8.360 nan 0.000 0.478 210 K N 1.111 121.492 120.400 -0.031 0.000 2.025 210 K HA -0.135 4.187 4.320 0.004 0.000 0.207 210 K C 2.381 178.954 176.600 -0.044 0.000 1.049 210 K CA 1.624 57.896 56.287 -0.025 0.000 0.933 210 K CB -0.028 32.472 32.500 0.002 0.000 0.714 210 K HN 0.090 nan 8.250 nan 0.000 0.438 211 S N 0.873 116.548 115.700 -0.043 0.000 2.399 211 S HA -0.128 4.344 4.470 0.004 0.000 0.231 211 S C 2.083 176.616 174.600 -0.112 0.000 1.022 211 S CA 0.894 59.058 58.200 -0.059 0.000 0.983 211 S CB -0.539 62.645 63.200 -0.026 0.000 0.803 211 S HN 0.302 nan 8.310 nan 0.000 0.480 212 L N 0.891 122.012 121.223 -0.170 0.000 2.027 212 L HA -0.046 4.297 4.340 0.004 0.000 0.206 212 L C 2.877 179.671 176.870 -0.127 0.000 1.074 212 L CA 1.674 56.391 54.840 -0.206 0.000 0.745 212 L CB -0.470 41.390 42.059 -0.332 0.000 0.898 212 L HN 0.301 nan 8.230 nan 0.000 0.433 213 K N 0.623 120.962 120.400 -0.101 0.000 2.103 213 K HA -0.202 4.120 4.320 0.004 0.000 0.207 213 K C 1.830 178.407 176.600 -0.038 0.000 1.048 213 K CA 1.544 57.796 56.287 -0.059 0.000 0.930 213 K CB -0.068 32.404 32.500 -0.045 0.000 0.716 213 K HN 0.310 nan 8.250 nan 0.000 0.444 214 E N -0.264 119.909 120.200 -0.046 0.000 2.047 214 E HA -0.172 4.180 4.350 0.004 0.000 0.191 214 E C 1.886 178.470 176.600 -0.027 0.000 0.987 214 E CA 1.192 57.574 56.400 -0.031 0.000 0.799 214 E CB -0.217 29.460 29.700 -0.038 0.000 0.752 214 E HN 0.191 nan 8.360 nan 0.000 0.449 215 L N 1.823 123.004 121.223 -0.070 0.000 1.994 215 L HA -0.203 4.139 4.340 0.004 0.000 0.208 215 L C 1.962 178.859 176.870 0.045 0.000 1.071 215 L CA 2.002 56.790 54.840 -0.087 0.000 0.745 215 L CB -0.446 41.485 42.059 -0.215 0.000 0.892 215 L HN 0.032 nan 8.230 nan 0.000 0.431 216 D N -1.143 119.271 120.400 0.022 0.000 2.265 216 D HA -0.261 4.381 4.640 0.004 0.000 0.208 216 D C 2.089 178.425 176.300 0.061 0.000 0.977 216 D CA 1.160 55.192 54.000 0.053 0.000 0.871 216 D CB 0.033 40.837 40.800 0.007 0.000 0.925 216 D HN 0.642 nan 8.370 nan 0.000 0.485 217 Q N -0.971 118.858 119.800 0.048 0.000 2.163 217 Q HA 0.016 4.358 4.340 0.004 0.000 0.198 217 Q C 1.891 177.939 176.000 0.080 0.000 0.954 217 Q CA 1.267 57.099 55.803 0.048 0.000 0.851 217 Q CB -0.105 28.650 28.738 0.028 0.000 0.928 217 Q HN 0.276 nan 8.270 nan 0.000 0.459 218 G N -0.763 108.107 108.800 0.118 0.000 2.880 218 G HA2 -0.061 3.901 3.960 0.004 0.000 0.209 218 G HA3 -0.061 3.901 3.960 0.004 0.000 0.209 218 G C 1.104 176.159 174.900 0.260 0.000 1.157 218 G CA 0.588 45.790 45.100 0.170 0.000 0.779 218 G HN 0.280 nan 8.290 nan 0.000 0.539 219 T N 2.427 117.146 114.554 0.276 0.000 2.699 219 T HA -0.109 4.244 4.350 0.004 0.000 0.268 219 T C 0.441 175.209 174.700 0.114 0.000 1.036 219 T CA 1.608 63.865 62.100 0.261 0.000 1.147 219 T CB -0.736 68.257 68.868 0.208 0.000 0.862 219 T HN 0.332 nan 8.240 nan 0.000 0.446 220 P HA -0.135 nan 4.420 nan 0.000 0.214 220 P C 1.604 178.928 177.300 0.041 0.000 1.163 220 P CA 1.248 64.358 63.100 0.017 0.000 0.883 220 P CB -0.036 31.677 31.700 0.022 0.000 0.788 221 Q N -1.137 118.717 119.800 0.090 0.000 2.170 221 Q HA -0.129 4.213 4.340 0.004 0.000 0.203 221 Q C 1.330 177.415 176.000 0.141 0.000 0.976 221 Q CA 0.713 56.578 55.803 0.103 0.000 0.858 221 Q CB -0.982 27.825 28.738 0.115 0.000 0.907 221 Q HN 0.335 nan 8.270 nan 0.000 0.433 228 Q N 1.734 121.596 119.800 0.102 0.000 2.049 228 Q HA -0.048 4.294 4.340 0.004 0.000 0.198 228 Q C 2.048 178.041 176.000 -0.011 0.000 0.971 228 Q CA 1.717 57.544 55.803 0.039 0.000 0.833 228 Q CB 0.249 28.995 28.738 0.013 0.000 0.896 228 Q HN 0.181 nan 8.270 nan 0.000 0.434 229 V N 0.990 120.868 119.914 -0.060 0.000 2.427 229 V HA -0.198 3.924 4.120 0.004 0.000 0.248 229 V C 2.203 178.171 176.094 -0.211 0.000 1.051 229 V CA 1.625 63.755 62.300 -0.284 0.000 1.048 229 V CB -0.861 30.561 31.823 -0.669 0.000 0.666 229 V HN 0.284 nan 8.190 nan 0.000 0.456 230 F N 1.659 121.584 119.950 -0.042 0.000 2.134 230 F HA -0.176 4.354 4.527 0.004 0.000 0.299 230 F C 2.424 178.225 175.800 0.002 0.000 1.097 230 F CA 2.127 60.184 58.000 0.096 0.000 1.264 230 F CB -0.167 38.877 39.000 0.074 0.000 1.001 230 F HN 0.194 nan 8.300 nan 0.000 0.479 231 E N 0.090 120.322 120.200 0.053 0.000 2.153 231 E HA -0.207 4.145 4.350 0.004 0.000 0.194 231 E C 2.000 178.536 176.600 -0.106 0.000 0.988 231 E CA 1.388 57.770 56.400 -0.030 0.000 0.811 231 E CB -0.347 29.375 29.700 0.037 0.000 0.746 231 E HN 0.414 nan 8.360 nan 0.000 0.466 232 Q N -0.567 119.166 119.800 -0.112 0.000 2.119 232 Q HA -0.075 4.267 4.340 0.004 0.000 0.201 232 Q C 2.434 178.368 176.000 -0.110 0.000 0.972 232 Q CA 1.342 57.078 55.803 -0.112 0.000 0.847 232 Q CB -0.680 27.971 28.738 -0.145 0.000 0.903 232 Q HN 0.408 nan 8.270 nan 0.000 0.433 233 C N 0.928 120.122 119.300 -0.177 0.000 2.450 233 C HA -0.030 4.432 4.460 0.004 0.000 0.279 233 C C 2.604 177.504 174.990 -0.150 0.000 1.335 233 C CA 0.170 59.115 59.018 -0.121 0.000 1.749 233 C CB -0.429 27.228 27.740 -0.138 0.000 1.963 233 C HN 0.472 nan 8.230 nan 0.000 0.501 234 Q N 0.681 120.297 119.800 -0.307 0.000 2.079 234 Q HA -0.164 4.178 4.340 0.004 0.000 0.200 234 Q C 2.122 178.061 176.000 -0.102 0.000 0.974 234 Q CA 1.451 57.100 55.803 -0.257 0.000 0.840 234 Q CB -0.466 28.102 28.738 -0.284 0.000 0.898 234 Q HN 0.726 nan 8.270 nan 0.000 0.430 235 Q N -0.564 119.202 119.800 -0.056 0.000 2.167 235 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 235 Q C 1.801 177.835 176.000 0.058 0.000 0.970 235 Q CA 0.937 56.738 55.803 -0.002 0.000 0.855 235 Q CB -0.118 28.621 28.738 0.003 0.000 0.911 235 Q HN 0.225 nan 8.270 nan 0.000 0.438 236 F N 1.633 121.531 119.950 -0.087 0.000 2.113 236 F HA -0.156 4.373 4.527 0.004 0.000 0.297 236 F C 2.151 177.938 175.800 -0.022 0.000 1.103 236 F CA 1.650 59.607 58.000 -0.072 0.000 1.248 236 F CB -0.141 38.797 39.000 -0.105 0.000 0.999 236 F HN -0.032 nan 8.300 nan 0.000 0.475 237 E N 0.742 120.874 120.200 -0.113 0.000 2.110 237 E HA -0.264 4.088 4.350 0.004 0.000 0.193 237 E C 2.183 178.681 176.600 -0.170 0.000 0.988 237 E CA 1.711 57.997 56.400 -0.190 0.000 0.804 237 E CB -0.520 29.117 29.700 -0.105 0.000 0.745 237 E HN 0.626 nan 8.360 nan 0.000 0.458 238 E N 0.233 120.371 120.200 -0.103 0.000 2.118 238 E HA -0.259 4.093 4.350 0.004 0.000 0.195 238 E C 1.808 178.376 176.600 -0.054 0.000 0.992 238 E CA 1.293 57.650 56.400 -0.071 0.000 0.804 238 E CB -0.008 29.669 29.700 -0.037 0.000 0.741 238 E HN 0.178 nan 8.360 nan 0.000 0.458 239 K N 0.150 120.529 120.400 -0.035 0.000 2.063 239 K HA -0.187 4.135 4.320 0.004 0.000 0.208 239 K C 2.442 179.071 176.600 0.049 0.000 1.048 239 K CA 1.490 57.821 56.287 0.074 0.000 0.928 239 K CB -0.180 32.408 32.500 0.146 0.000 0.713 239 K HN 0.061 nan 8.250 nan 0.000 0.442 240 R N 1.079 121.512 120.500 -0.111 0.000 2.090 240 R HA -0.043 4.299 4.340 0.004 0.000 0.228 240 R C 2.216 178.331 176.300 -0.308 0.000 1.110 240 R CA 0.831 56.699 56.100 -0.386 0.000 0.973 240 R CB -0.076 30.021 30.300 -0.337 0.000 0.869 240 R HN 0.128 nan 8.270 nan 0.000 0.440 241 L N -0.007 121.071 121.223 -0.242 0.000 2.056 241 L HA -0.123 4.219 4.340 0.004 0.000 0.207 241 L C 2.654 179.477 176.870 -0.079 0.000 1.078 241 L CA 1.391 56.113 54.840 -0.197 0.000 0.749 241 L CB -0.386 41.580 42.059 -0.155 0.000 0.901 241 L HN 0.188 nan 8.230 nan 0.000 0.433 242 R N -0.826 119.647 120.500 -0.045 0.000 2.092 242 R HA -0.159 4.183 4.340 0.004 0.000 0.231 242 R C 2.270 178.571 176.300 0.000 0.000 1.119 242 R CA 1.353 57.447 56.100 -0.011 0.000 0.970 242 R CB -0.359 29.951 30.300 0.017 0.000 0.864 242 R HN 0.194 nan 8.270 nan 0.000 0.440 243 F N 0.684 120.523 119.950 -0.186 0.000 2.102 243 F HA -0.177 4.352 4.527 0.003 0.000 0.298 243 F C 1.710 177.404 175.800 -0.177 0.000 1.105 243 F CA 1.239 59.065 58.000 -0.291 0.000 1.239 243 F CB -0.328 38.185 39.000 -0.812 0.000 0.991 243 F HN -0.155 nan 8.300 nan 0.000 0.474 244 F N 0.975 120.646 119.950 -0.465 0.000 2.126 244 F HA -0.158 4.371 4.527 0.004 0.000 0.299 244 F C 2.793 178.376 175.800 -0.361 0.000 1.096 244 F CA 1.910 59.639 58.000 -0.452 0.000 1.255 244 F CB -0.975 37.866 39.000 -0.265 0.000 0.997 244 F HN -0.042 nan 8.300 nan 0.000 0.479 245 R N 0.441 120.895 120.500 -0.076 0.000 2.066 245 R HA -0.188 4.154 4.340 0.004 0.000 0.232 245 R C 2.298 178.498 176.300 -0.166 0.000 1.131 245 R CA 1.783 57.823 56.100 -0.100 0.000 0.955 245 R CB -0.451 29.813 30.300 -0.060 0.000 0.851 245 R HN 0.394 nan 8.270 nan 0.000 0.432 246 E N -0.139 119.944 120.200 -0.195 0.000 2.051 246 E HA -0.182 4.170 4.350 0.004 0.000 0.192 246 E C 1.846 178.272 176.600 -0.290 0.000 0.991 246 E CA 1.504 57.785 56.400 -0.199 0.000 0.799 246 E CB -0.062 29.551 29.700 -0.146 0.000 0.748 246 E HN 0.265 nan 8.360 nan 0.000 0.449 247 V N 0.878 120.494 119.914 -0.497 0.000 2.548 247 V HA -0.148 3.974 4.120 0.004 0.000 0.249 247 V C 2.198 178.071 176.094 -0.369 0.000 1.055 247 V CA 1.101 63.098 62.300 -0.504 0.000 1.065 247 V CB -0.201 31.124 31.823 -0.829 0.000 0.681 247 V HN 0.324 nan 8.190 nan 0.000 0.462 248 L N -0.800 120.218 121.223 -0.341 0.000 2.141 248 L HA -0.132 4.210 4.340 0.004 0.000 0.209 248 L C 2.365 179.118 176.870 -0.196 0.000 1.094 248 L CA 1.321 56.014 54.840 -0.246 0.000 0.763 248 L CB -0.423 41.517 42.059 -0.197 0.000 0.908 248 L HN 0.323 nan 8.230 nan 0.000 0.437 249 L N -0.504 120.605 121.223 -0.190 0.000 2.141 249 L HA -0.181 4.161 4.340 0.004 0.000 0.209 249 L C 2.426 179.170 176.870 -0.210 0.000 1.094 249 L CA 1.180 55.922 54.840 -0.163 0.000 0.763 249 L CB -0.321 41.657 42.059 -0.134 0.000 0.908 249 L HN 0.292 nan 8.230 nan 0.000 0.437 250 E N -0.597 119.448 120.200 -0.258 0.000 2.107 250 E HA -0.154 4.199 4.350 0.004 0.000 0.191 250 E C 2.268 178.541 176.600 -0.546 0.000 0.982 250 E CA 0.963 57.126 56.400 -0.395 0.000 0.809 250 E CB 0.028 29.548 29.700 -0.300 0.000 0.756 250 E HN 0.235 nan 8.360 nan 0.000 0.459 251 V N 1.725 121.464 119.914 -0.292 0.000 2.295 251 V HA -0.278 3.844 4.120 0.004 0.000 0.246 251 V C 2.539 178.550 176.094 -0.137 0.000 1.049 251 V CA 1.742 63.953 62.300 -0.149 0.000 1.024 251 V CB -0.560 31.200 31.823 -0.104 0.000 0.648 251 V HN 0.311 nan 8.190 nan 0.000 0.447 252 Q N 0.858 120.568 119.800 -0.151 0.000 2.045 252 Q HA -0.291 4.051 4.340 0.004 0.000 0.206 252 Q C 2.272 178.207 176.000 -0.109 0.000 0.991 252 Q CA 2.200 57.938 55.803 -0.109 0.000 0.851 252 Q CB -0.231 28.443 28.738 -0.107 0.000 0.911 252 Q HN 0.627 nan 8.270 nan 0.000 0.418 253 K N -0.983 119.313 120.400 -0.174 0.000 2.147 253 K HA -0.140 4.182 4.320 0.004 0.000 0.205 253 K C 1.991 178.551 176.600 -0.067 0.000 1.049 253 K CA 1.368 57.569 56.287 -0.144 0.000 0.936 253 K CB -0.211 32.173 32.500 -0.193 0.000 0.722 253 K HN 0.518 nan 8.250 nan 0.000 0.446 254 H N -0.003 119.034 119.070 -0.056 0.000 2.495 254 H HA 0.033 4.591 4.556 0.003 0.000 0.287 254 H C 1.857 177.144 175.328 -0.068 0.000 1.033 254 H CA 0.420 56.433 56.048 -0.058 0.000 1.307 254 H CB 0.212 29.944 29.762 -0.049 0.000 1.401 254 H HN 0.042 nan 8.280 nan 0.000 0.555 255 L N 0.096 121.347 121.223 0.046 0.000 2.249 255 L HA -0.021 4.321 4.340 0.004 0.000 0.207 255 L C 0.588 177.434 176.870 -0.039 0.000 1.090 255 L CA 0.076 54.918 54.840 0.003 0.000 0.802 255 L CB 0.132 42.192 42.059 0.002 0.000 0.947 255 L HN 0.164 nan 8.230 nan 0.000 0.453 256 D N 0.939 121.314 120.400 -0.042 0.000 2.359 256 D HA 0.039 4.681 4.640 0.004 0.000 0.250 256 D C 1.135 177.374 176.300 -0.102 0.000 1.264 256 D CA 0.231 54.198 54.000 -0.056 0.000 0.911 256 D CB 0.733 41.511 40.800 -0.036 0.000 1.056 256 D HN 0.067 nan 8.370 nan 0.000 0.499 257 L N 2.485 123.588 121.223 -0.201 0.000 2.456 257 L HA -0.111 4.232 4.340 0.004 0.000 0.224 257 L C 2.020 178.740 176.870 -0.250 0.000 1.148 257 L CA 0.368 54.971 54.840 -0.396 0.000 0.825 257 L CB -0.215 41.328 42.059 -0.860 0.000 0.937 257 L HN 0.311 nan 8.230 nan 0.000 0.450 258 S N -0.129 115.548 115.700 -0.038 0.000 2.474 258 S HA -0.125 4.347 4.470 0.004 0.000 0.235 258 S C 1.465 176.106 174.600 0.068 0.000 0.997 258 S CA 0.932 59.203 58.200 0.119 0.000 0.949 258 S CB -0.395 62.864 63.200 0.098 0.000 0.766 258 S HN 0.578 nan 8.310 nan 0.000 0.517 259 N N 0.676 119.382 118.700 0.009 0.000 2.515 259 N HA 0.028 4.770 4.740 0.004 0.000 0.185 259 N C -0.478 175.042 175.510 0.017 0.000 1.109 259 N CA 0.035 53.091 53.050 0.010 0.000 0.903 259 N CB 0.247 38.732 38.487 -0.004 0.000 0.969 259 N HN 0.133 nan 8.380 nan 0.000 0.450 260 V N 1.539 121.461 119.914 0.014 0.000 2.385 260 V HA 0.187 4.309 4.120 0.004 0.000 0.269 260 V C 1.189 177.333 176.094 0.083 0.000 1.043 260 V CA -0.361 61.956 62.300 0.028 0.000 0.906 260 V CB 0.908 32.722 31.823 -0.015 0.000 0.995 260 V HN 0.159 nan 8.190 nan 0.000 0.467 261 A N 4.707 127.562 122.820 0.058 0.000 1.927 261 A HA -0.140 4.182 4.320 0.004 0.000 0.220 261 A C 2.090 179.720 177.584 0.076 0.000 1.185 261 A CA 2.239 54.310 52.037 0.057 0.000 0.639 261 A CB -0.703 18.317 19.000 0.033 0.000 0.820 261 A HN 1.034 nan 8.150 nan 0.000 0.451 262 G N -3.172 105.679 108.800 0.085 0.000 3.088 262 G HA2 0.092 4.055 3.960 0.004 0.000 0.212 262 G HA3 0.092 4.055 3.960 0.004 0.000 0.212 262 G C 1.096 176.095 174.900 0.164 0.000 1.173 262 G CA 0.488 45.643 45.100 0.092 0.000 0.779 262 G HN 0.638 nan 8.290 nan 0.000 0.540 263 Y N 1.406 121.733 120.300 0.046 0.000 2.114 263 Y HA -0.223 4.330 4.550 0.004 0.000 0.282 263 Y C 2.732 178.726 175.900 0.157 0.000 1.165 263 Y CA 1.641 59.795 58.100 0.091 0.000 1.148 263 Y CB 0.161 38.669 38.460 0.081 0.000 0.972 263 Y HN 0.147 nan 8.280 nan 0.000 0.504 264 K N -0.027 120.406 120.400 0.055 0.000 2.148 264 K HA -0.128 4.194 4.320 0.004 0.000 0.204 264 K C 2.209 178.844 176.600 0.059 0.000 1.050 264 K CA 0.793 57.075 56.287 -0.009 0.000 0.942 264 K CB -0.248 32.252 32.500 -0.000 0.000 0.724 264 K HN 0.388 nan 8.250 nan 0.000 0.446 265 A N 1.653 124.507 122.820 0.057 0.000 2.019 265 A HA -0.131 4.191 4.320 0.004 0.000 0.219 265 A C 2.052 179.642 177.584 0.010 0.000 1.164 265 A CA 1.090 53.164 52.037 0.062 0.000 0.644 265 A CB -0.570 18.456 19.000 0.042 0.000 0.805 265 A HN 0.171 nan 8.150 nan 0.000 0.449 266 I N -1.976 118.552 120.570 -0.069 0.000 2.163 266 I HA -0.300 3.872 4.170 0.004 0.000 0.243 266 I C 2.257 178.072 176.117 -0.504 0.000 1.085 266 I CA 1.613 62.741 61.300 -0.286 0.000 1.347 266 I CB -0.435 37.340 38.000 -0.375 0.000 1.044 266 I HN 0.427 nan 8.210 nan 0.000 0.408 267 Y N -0.825 119.429 120.300 -0.077 0.000 2.395 267 Y HA -0.190 4.361 4.550 0.002 0.000 0.293 267 Y C 2.656 178.516 175.900 -0.067 0.000 1.123 267 Y CA 1.375 59.418 58.100 -0.096 0.000 1.227 267 Y CB -0.631 37.752 38.460 -0.129 0.000 1.012 267 Y HN 0.218 nan 8.280 nan 0.000 0.552 268 H N 0.316 119.379 119.070 -0.013 0.000 2.326 268 H HA -0.133 4.425 4.556 0.003 0.000 0.301 268 H C 1.524 176.819 175.328 -0.055 0.000 1.081 268 H CA 2.155 58.190 56.048 -0.021 0.000 1.334 268 H CB -0.150 29.601 29.762 -0.018 0.000 1.385 268 H HN 0.121 nan 8.280 nan 0.000 0.504 269 D N 0.520 120.837 120.400 -0.138 0.000 2.117 269 D HA -0.163 4.479 4.640 0.004 0.000 0.197 269 D C 2.467 178.632 176.300 -0.227 0.000 0.987 269 D CA 0.934 54.825 54.000 -0.181 0.000 0.829 269 D CB -0.458 40.284 40.800 -0.095 0.000 0.961 269 D HN 0.391 nan 8.370 nan 0.000 0.460 270 L N 0.843 121.914 121.223 -0.254 0.000 2.012 270 L HA -0.208 4.134 4.340 0.004 0.000 0.210 270 L C 2.384 179.103 176.870 -0.253 0.000 1.073 270 L CA 1.644 56.298 54.840 -0.310 0.000 0.748 270 L CB -0.184 41.637 42.059 -0.396 0.000 0.891 270 L HN 0.043 nan 8.230 nan 0.000 0.431 271 E N -0.552 119.529 120.200 -0.199 0.000 2.077 271 E HA -0.337 4.015 4.350 0.004 0.000 0.193 271 E C 2.132 178.634 176.600 -0.164 0.000 0.989 271 E CA 1.618 57.931 56.400 -0.145 0.000 0.800 271 E CB -0.095 29.539 29.700 -0.110 0.000 0.746 271 E HN 0.575 nan 8.360 nan 0.000 0.452 272 Q N 0.047 119.692 119.800 -0.258 0.000 2.084 272 Q HA -0.141 4.202 4.340 0.004 0.000 0.202 272 Q C 2.157 178.082 176.000 -0.126 0.000 0.978 272 Q CA 1.950 57.622 55.803 -0.219 0.000 0.844 272 Q CB -0.010 28.544 28.738 -0.307 0.000 0.898 272 Q HN 0.147 nan 8.270 nan 0.000 0.426 273 S N 0.492 116.116 115.700 -0.127 0.000 2.382 273 S HA -0.099 4.374 4.470 0.004 0.000 0.228 273 S C 1.836 176.412 174.600 -0.039 0.000 1.027 273 S CA 1.187 59.341 58.200 -0.076 0.000 0.991 273 S CB -0.196 62.953 63.200 -0.084 0.000 0.823 273 S HN 0.385 nan 8.310 nan 0.000 0.469 274 I N 1.131 121.672 120.570 -0.048 0.000 2.202 274 I HA -0.159 4.013 4.170 0.004 0.000 0.242 274 I C 2.568 178.689 176.117 0.006 0.000 1.091 274 I CA 1.108 62.414 61.300 0.010 0.000 1.368 274 I CB -0.298 37.718 38.000 0.028 0.000 1.058 274 I HN 0.153 nan 8.210 nan 0.000 0.410 275 R N 0.805 121.294 120.500 -0.019 0.000 2.159 275 R HA -0.136 4.207 4.340 0.004 0.000 0.237 275 R C 2.215 178.513 176.300 -0.004 0.000 1.131 275 R CA 1.272 57.364 56.100 -0.012 0.000 0.982 275 R CB -0.377 29.906 30.300 -0.028 0.000 0.868 275 R HN 0.373 nan 8.270 nan 0.000 0.453 276 A N 1.092 123.908 122.820 -0.008 0.000 2.209 276 A HA 0.155 4.477 4.320 0.004 0.000 0.212 276 A C 0.989 178.581 177.584 0.015 0.000 1.158 276 A CA 0.540 52.577 52.037 0.001 0.000 0.742 276 A CB -0.102 18.894 19.000 -0.006 0.000 0.790 276 A HN 0.308 nan 8.150 nan 0.000 0.472 277 A N 0.560 123.393 122.820 0.022 0.000 2.522 277 A HA 0.384 4.706 4.320 0.004 0.000 0.256 277 A C -0.247 177.354 177.584 0.029 0.000 1.086 277 A CA 0.125 52.181 52.037 0.032 0.000 0.763 277 A CB -0.008 19.015 19.000 0.038 0.000 1.024 277 A HN 0.241 nan 8.150 nan 0.000 0.502 278 D N 2.612 123.033 120.400 0.034 0.000 2.420 278 D HA 0.496 5.138 4.640 0.004 0.000 0.255 278 D C 0.996 177.325 176.300 0.048 0.000 1.185 278 D CA 0.273 54.296 54.000 0.038 0.000 0.904 278 D CB 1.270 42.093 40.800 0.040 0.000 1.102 278 D HN 0.455 nan 8.370 nan 0.000 0.534 279 A N 2.998 125.844 122.820 0.043 0.000 1.892 279 A HA -0.173 4.149 4.320 0.004 0.000 0.218 279 A C 2.145 179.768 177.584 0.065 0.000 1.188 279 A CA 1.753 53.818 52.037 0.048 0.000 0.631 279 A CB -0.504 18.515 19.000 0.033 0.000 0.822 279 A HN 0.465 nan 8.150 nan 0.000 0.447 280 V N 0.043 119.993 119.914 0.061 0.000 2.255 280 V HA -0.311 3.811 4.120 0.004 0.000 0.247 280 V C 2.569 178.722 176.094 0.097 0.000 1.051 280 V CA 2.462 64.805 62.300 0.072 0.000 1.018 280 V CB -0.864 30.993 31.823 0.058 0.000 0.641 280 V HN 0.812 nan 8.190 nan 0.000 0.445 281 E N 0.177 120.432 120.200 0.091 0.000 2.058 281 E HA -0.313 4.039 4.350 0.004 0.000 0.194 281 E C 1.869 178.568 176.600 0.165 0.000 0.997 281 E CA 1.944 58.411 56.400 0.112 0.000 0.801 281 E CB -0.177 29.574 29.700 0.084 0.000 0.746 281 E HN 0.615 nan 8.360 nan 0.000 0.450 282 D N 0.405 120.892 120.400 0.146 0.000 2.123 282 D HA -0.160 4.482 4.640 0.004 0.000 0.196 282 D C 2.057 178.534 176.300 0.295 0.000 0.992 282 D CA 0.928 55.044 54.000 0.194 0.000 0.833 282 D CB -0.190 40.687 40.800 0.128 0.000 0.954 282 D HN 0.269 nan 8.370 nan 0.000 0.455 283 L N 0.090 121.443 121.223 0.216 0.000 2.093 283 L HA -0.080 4.262 4.340 0.004 0.000 0.208 283 L C 2.480 179.512 176.870 0.270 0.000 1.085 283 L CA 0.920 55.898 54.840 0.231 0.000 0.755 283 L CB -0.215 41.928 42.059 0.140 0.000 0.904 283 L HN -0.031 nan 8.230 nan 0.000 0.435 284 R N -0.948 119.685 120.500 0.222 0.000 2.081 284 R HA -0.231 4.112 4.340 0.004 0.000 0.235 284 R C 2.078 178.504 176.300 0.210 0.000 1.131 284 R CA 2.004 58.212 56.100 0.181 0.000 0.960 284 R CB -0.566 29.822 30.300 0.146 0.000 0.856 284 R HN 0.378 nan 8.270 nan 0.000 0.436 285 W N 0.923 122.292 121.300 0.115 0.000 2.333 285 W HA -0.243 4.420 4.660 0.004 0.000 0.316 285 W C 1.899 178.497 176.519 0.131 0.000 1.215 285 W CA 1.397 58.803 57.345 0.101 0.000 1.278 285 W CB -0.548 28.982 29.460 0.117 0.000 1.154 285 W HN -0.004 nan 8.180 nan 0.000 0.486 286 F N 1.447 121.582 119.950 0.307 0.000 2.126 286 F HA -0.224 4.306 4.527 0.004 0.000 0.299 286 F C 2.767 178.546 175.800 -0.035 0.000 1.096 286 F CA 2.660 60.759 58.000 0.165 0.000 1.255 286 F CB -0.748 38.423 39.000 0.286 0.000 0.997 286 F HN -0.135 nan 8.300 nan 0.000 0.479 287 R N 0.255 120.805 120.500 0.084 0.000 2.062 287 R HA -0.131 4.212 4.340 0.004 0.000 0.231 287 R C 2.313 178.500 176.300 -0.188 0.000 1.136 287 R CA 1.420 57.507 56.100 -0.021 0.000 0.948 287 R CB -0.714 29.626 30.300 0.066 0.000 0.845 287 R HN 0.322 nan 8.270 nan 0.000 0.430 288 A N 0.599 123.289 122.820 -0.216 0.000 1.969 288 A HA -0.114 4.208 4.320 0.004 0.000 0.218 288 A C 1.432 178.743 177.584 -0.455 0.000 1.169 288 A CA 1.607 53.483 52.037 -0.269 0.000 0.635 288 A CB -0.391 18.485 19.000 -0.207 0.000 0.810 288 A HN 0.620 nan 8.150 nan 0.000 0.445 289 N N -2.357 115.890 118.700 -0.754 0.000 2.250 289 N HA 0.080 4.822 4.740 0.004 0.000 0.190 289 N C 0.394 175.155 175.510 -1.249 0.000 1.116 289 N CA 0.225 52.643 53.050 -1.054 0.000 0.881 289 N CB 0.311 37.827 38.487 -1.618 0.000 1.006 289 N HN 0.483 nan 8.380 nan 0.000 0.491 290 H N -1.498 117.112 119.070 -0.766 0.000 3.650 290 H HA 0.270 4.828 4.556 0.004 0.000 0.260 290 H C 0.663 175.630 175.328 -0.602 0.000 1.194 290 H CA 0.022 55.599 56.048 -0.785 0.000 1.135 290 H CB 1.061 30.023 29.762 -1.334 0.000 1.612 290 H HN 0.112 nan 8.280 nan 0.000 0.703 291 G N 0.835 109.424 108.800 -0.352 0.000 3.257 291 G HA2 0.274 4.236 3.960 0.004 0.000 0.205 291 G HA3 0.274 4.236 3.960 0.004 0.000 0.205 291 G C -1.540 173.299 174.900 -0.102 0.000 1.234 291 G CA -0.916 44.094 45.100 -0.150 0.000 0.918 291 G HN -0.176 nan 8.290 nan 0.000 0.602 292 P HA 0.036 nan 4.420 nan 0.000 0.218 292 P C 1.236 178.523 177.300 -0.022 0.000 1.146 292 P CA 1.317 64.416 63.100 -0.002 0.000 0.813 292 P CB -0.089 31.631 31.700 0.033 0.000 0.778 298 W N 1.958 123.251 121.300 -0.011 0.000 2.257 298 W HA 0.173 4.835 4.660 0.004 0.000 0.337 298 W C -1.641 174.879 176.519 0.001 0.000 1.321 298 W CA -0.539 56.802 57.345 -0.005 0.000 1.267 298 W CB -0.431 29.027 29.460 -0.003 0.000 1.187 298 W HN 0.208 nan 8.180 nan 0.000 0.565 299 P HA -0.073 nan 4.420 nan 0.000 0.264 299 P C -0.561 176.822 177.300 0.139 0.000 1.179 299 P CA 0.506 63.688 63.100 0.138 0.000 0.763 299 P CB 0.427 32.204 31.700 0.128 0.000 0.806 300 Q N 0.325 120.190 119.800 0.108 0.000 2.693 300 Q HA 0.408 4.750 4.340 0.004 0.000 0.306 300 Q C -1.107 174.982 176.000 0.148 0.000 0.969 300 Q CA -0.948 54.931 55.803 0.127 0.000 0.757 300 Q CB 1.143 29.949 28.738 0.112 0.000 1.494 300 Q HN 0.301 nan 8.270 nan 0.000 0.459 301 F N 2.150 122.113 119.950 0.023 0.000 2.494 301 F HA 0.143 4.672 4.527 0.004 0.000 0.369 301 F C -0.322 175.485 175.800 0.013 0.000 1.098 301 F CA 0.487 58.497 58.000 0.016 0.000 1.154 301 F CB 0.246 39.253 39.000 0.012 0.000 1.103 301 F HN 0.286 nan 8.300 nan 0.000 0.549 302 E N 5.137 125.033 120.200 -0.506 0.000 2.227 302 E HA 0.434 4.786 4.350 0.004 0.000 0.268 302 E C -0.811 175.403 176.600 -0.643 0.000 0.907 302 E CA -0.885 55.243 56.400 -0.454 0.000 0.786 302 E CB 2.161 31.736 29.700 -0.208 0.000 1.191 302 E HN 0.632 nan 8.360 nan 0.000 0.411 303 E N 0.000 119.937 120.200 -0.438 0.000 2.725 303 E HA 0.000 4.352 4.350 0.004 0.000 0.291 303 E CA 0.000 56.205 56.400 -0.325 0.000 0.976 303 E CB 0.000 29.525 29.700 -0.292 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440