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 3aco_1_B 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 XNWP 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 0.000 176.322 176.300 0.037 0.000 2.045 16 D CA 0.000 54.017 54.000 0.029 0.000 0.868 16 D CB 0.000 40.807 40.800 0.012 0.000 0.688 17 S N -0.259 115.481 115.700 0.067 0.000 2.687 17 S HA 0.469 4.948 4.470 0.015 0.000 0.283 17 S C 0.779 175.400 174.600 0.035 0.000 1.170 17 S CA -0.799 57.459 58.200 0.096 0.000 1.008 17 S CB 0.516 63.830 63.200 0.189 0.000 1.026 17 S HN 0.310 nan 8.310 nan 0.000 0.541 18 F N 2.184 122.019 119.950 -0.192 0.000 2.184 18 F HA -0.116 4.420 4.527 0.015 0.000 0.301 18 F C 1.016 176.523 175.800 -0.487 0.000 1.076 18 F CA 1.721 59.460 58.000 -0.435 0.000 1.295 18 F CB -0.281 38.289 39.000 -0.716 0.000 1.026 18 F HN 0.707 nan 8.300 nan 0.000 0.494 19 W N 1.008 122.184 121.300 -0.206 0.000 2.905 19 W HA 0.078 4.747 4.660 0.015 0.000 0.251 19 W C 0.720 177.172 176.519 -0.111 0.000 1.305 19 W CA -0.122 57.068 57.345 -0.257 0.000 1.465 19 W CB -0.415 28.983 29.460 -0.103 0.000 1.122 19 W HN -0.216 nan 8.180 nan 0.000 0.659 20 E N 1.509 121.764 120.200 0.091 0.000 2.383 20 E HA 0.017 4.376 4.350 0.015 0.000 0.257 20 E C 0.367 177.000 176.600 0.056 0.000 1.079 20 E CA 0.108 56.576 56.400 0.114 0.000 0.934 20 E CB 0.831 30.567 29.700 0.060 0.000 0.978 20 E HN -0.201 nan 8.360 nan 0.000 0.462 21 V N 3.467 123.489 119.914 0.181 0.000 3.014 21 V HA -0.184 3.945 4.120 0.015 0.000 0.287 21 V C 1.581 177.665 176.094 -0.017 0.000 1.114 21 V CA 2.052 64.443 62.300 0.152 0.000 1.259 21 V CB -0.921 31.004 31.823 0.170 0.000 0.794 21 V HN 1.056 nan 8.190 nan 0.000 0.438 22 G N 3.772 112.486 108.800 -0.143 0.000 2.157 22 G HA2 -0.289 3.680 3.960 0.015 0.000 0.239 22 G HA3 -0.289 3.680 3.960 0.015 0.000 0.239 22 G C 0.506 175.010 174.900 -0.660 0.000 0.982 22 G CA 0.382 45.170 45.100 -0.521 0.000 0.650 22 G HN 0.699 nan 8.290 nan 0.000 0.527 23 N N -0.269 118.143 118.700 -0.480 0.000 2.398 23 N HA 0.110 4.859 4.740 0.015 0.000 0.188 23 N C 1.734 177.002 175.510 -0.403 0.000 1.122 23 N CA 0.608 53.436 53.050 -0.369 0.000 0.866 23 N CB -0.114 38.240 38.487 -0.222 0.000 0.970 23 N HN 0.734 nan 8.380 nan 0.000 0.462 24 Y N 0.145 120.170 120.300 -0.458 0.000 2.616 24 Y HA 0.183 4.742 4.550 0.015 0.000 0.296 24 Y C 1.664 177.373 175.900 -0.317 0.000 1.154 24 Y CA -0.042 57.694 58.100 -0.608 0.000 1.325 24 Y CB -0.208 37.430 38.460 -1.369 0.000 1.007 24 Y HN -0.196 nan 8.280 nan 0.000 0.542 25 K N 0.860 121.007 120.400 -0.422 0.000 2.113 25 K HA -0.192 4.137 4.320 0.015 0.000 0.208 25 K C 2.030 178.639 176.600 0.015 0.000 1.047 25 K CA 1.069 57.262 56.287 -0.156 0.000 0.928 25 K CB -0.306 32.063 32.500 -0.218 0.000 0.716 25 K HN 0.277 nan 8.250 nan 0.000 0.446 26 R N 0.919 121.422 120.500 0.006 0.000 2.096 26 R HA -0.042 4.307 4.340 0.015 0.000 0.235 26 R C 2.019 178.398 176.300 0.132 0.000 1.127 26 R CA 1.503 57.641 56.100 0.063 0.000 0.968 26 R CB -0.867 29.466 30.300 0.054 0.000 0.861 26 R HN 0.213 nan 8.270 nan 0.000 0.440 27 T N 0.425 115.092 114.554 0.189 0.000 2.777 27 T HA -0.063 4.296 4.350 0.015 0.000 0.266 27 T C 1.888 176.755 174.700 0.277 0.000 1.040 27 T CA 1.383 63.650 62.100 0.277 0.000 1.141 27 T CB -0.112 69.029 68.868 0.455 0.000 0.868 27 T HN -0.002 nan 8.240 nan 0.000 0.444 28 V N 1.521 121.619 119.914 0.308 0.000 2.427 28 V HA -0.115 4.014 4.120 0.015 0.000 0.248 28 V C 2.460 178.680 176.094 0.209 0.000 1.051 28 V CA 1.452 63.927 62.300 0.291 0.000 1.048 28 V CB -0.496 31.529 31.823 0.336 0.000 0.666 28 V HN 0.316 nan 8.190 nan 0.000 0.456 29 K N 0.951 121.452 120.400 0.168 0.000 2.152 29 K HA -0.194 4.135 4.320 0.015 0.000 0.206 29 K C 2.206 178.898 176.600 0.152 0.000 1.048 29 K CA 1.528 57.898 56.287 0.138 0.000 0.933 29 K CB -0.416 32.143 32.500 0.098 0.000 0.721 29 K HN 0.354 nan 8.250 nan 0.000 0.447 30 R N -0.133 120.462 120.500 0.159 0.000 2.148 30 R HA -0.073 4.276 4.340 0.015 0.000 0.227 30 R C 1.686 178.115 176.300 0.216 0.000 1.103 30 R CA 1.258 57.452 56.100 0.157 0.000 0.983 30 R CB -0.203 30.178 30.300 0.135 0.000 0.874 30 R HN 0.154 nan 8.270 nan 0.000 0.451 31 I N 1.320 122.043 120.570 0.255 0.000 2.226 31 I HA -0.267 3.912 4.170 0.015 0.000 0.245 31 I C 1.780 178.146 176.117 0.415 0.000 1.100 31 I CA 1.519 63.041 61.300 0.370 0.000 1.374 31 I CB -0.363 37.785 38.000 0.247 0.000 1.057 31 I HN 0.129 nan 8.210 nan 0.000 0.413 32 D N 0.470 121.050 120.400 0.301 0.000 2.103 32 D HA -0.155 4.494 4.640 0.015 0.000 0.199 32 D C 1.654 178.063 176.300 0.182 0.000 0.978 32 D CA 1.213 55.374 54.000 0.268 0.000 0.829 32 D CB -0.302 40.647 40.800 0.248 0.000 0.981 32 D HN 0.325 nan 8.370 nan 0.000 0.464 33 D N 0.806 121.303 120.400 0.162 0.000 2.172 33 D HA -0.144 4.505 4.640 0.015 0.000 0.196 33 D C 2.102 178.463 176.300 0.102 0.000 0.999 33 D CA 1.160 55.230 54.000 0.116 0.000 0.856 33 D CB -0.537 40.320 40.800 0.096 0.000 0.934 33 D HN 0.265 nan 8.370 nan 0.000 0.453 34 G N 0.123 109.016 108.800 0.156 0.000 2.459 34 G HA2 -0.325 3.644 3.960 0.015 0.000 0.217 34 G HA3 -0.325 3.644 3.960 0.015 0.000 0.217 34 G C 1.480 176.419 174.900 0.066 0.000 1.183 34 G CA 1.066 46.281 45.100 0.192 0.000 0.776 34 G HN 0.377 nan 8.290 nan 0.000 0.552 35 H N 0.979 119.785 119.070 -0.439 0.000 2.353 35 H HA -0.031 4.534 4.556 0.015 0.000 0.300 35 H C 2.548 177.725 175.328 -0.251 0.000 1.090 35 H CA 1.624 57.154 56.048 -0.864 0.000 1.327 35 H CB -0.060 28.819 29.762 -1.472 0.000 1.383 35 H HN 0.264 nan 8.280 nan 0.000 0.508 36 R N 1.272 121.778 120.500 0.010 0.000 2.092 36 R HA -0.067 4.282 4.340 0.015 0.000 0.231 36 R C 2.577 178.898 176.300 0.035 0.000 1.119 36 R CA 0.916 57.051 56.100 0.059 0.000 0.970 36 R CB -0.725 29.646 30.300 0.118 0.000 0.864 36 R HN 0.409 nan 8.270 nan 0.000 0.440 37 L N 0.067 121.334 121.223 0.073 0.000 2.131 37 L HA -0.202 4.147 4.340 0.015 0.000 0.210 37 L C 2.827 179.847 176.870 0.251 0.000 1.092 37 L CA 1.099 56.039 54.840 0.167 0.000 0.759 37 L CB -0.479 41.672 42.059 0.154 0.000 0.903 37 L HN 0.237 nan 8.230 nan 0.000 0.435 38 C N -0.856 118.553 119.300 0.183 0.000 2.432 38 C HA -0.159 4.310 4.460 0.015 0.000 0.277 38 C C 3.158 178.132 174.990 -0.026 0.000 1.249 38 C CA 1.304 60.402 59.018 0.134 0.000 1.725 38 C CB -0.572 27.209 27.740 0.068 0.000 2.028 38 C HN 0.502 nan 8.230 nan 0.000 0.477 39 S N 0.526 116.165 115.700 -0.102 0.000 2.368 39 S HA -0.150 4.329 4.470 0.015 0.000 0.224 39 S C 1.440 176.050 174.600 0.016 0.000 1.029 39 S CA 1.392 59.552 58.200 -0.066 0.000 0.988 39 S CB -0.388 62.772 63.200 -0.067 0.000 0.838 39 S HN 0.597 nan 8.310 nan 0.000 0.462 40 D N 1.088 121.510 120.400 0.038 0.000 2.087 40 D HA -0.040 4.609 4.640 0.015 0.000 0.192 40 D C 1.071 177.402 176.300 0.052 0.000 0.993 40 D CA 0.482 54.517 54.000 0.058 0.000 0.828 40 D CB -0.729 40.115 40.800 0.073 0.000 0.968 40 D HN 0.197 nan 8.370 nan 0.000 0.448 44 C N 2.765 122.134 119.300 0.115 0.000 2.388 44 C HA 0.037 4.506 4.460 0.015 0.000 0.277 44 C C 2.577 177.622 174.990 0.090 0.000 1.210 44 C CA 0.893 59.957 59.018 0.078 0.000 1.743 44 C CB -1.269 26.497 27.740 0.044 0.000 2.047 44 C HN 0.381 nan 8.230 nan 0.000 0.458 45 L N -0.149 121.141 121.223 0.112 0.000 2.131 45 L HA -0.139 4.210 4.340 0.015 0.000 0.210 45 L C 2.830 179.757 176.870 0.096 0.000 1.092 45 L CA 1.780 56.680 54.840 0.100 0.000 0.759 45 L CB -1.142 40.996 42.059 0.132 0.000 0.903 45 L HN 0.582 nan 8.230 nan 0.000 0.435 46 H N 0.938 120.033 119.070 0.042 0.000 2.326 46 H HA -0.134 4.430 4.556 0.013 0.000 0.301 46 H C 2.024 177.317 175.328 -0.058 0.000 1.081 46 H CA 1.675 57.668 56.048 -0.091 0.000 1.334 46 H CB 0.230 29.918 29.762 -0.123 0.000 1.385 46 H HN 0.406 nan 8.280 nan 0.000 0.504 47 E N -0.048 120.260 120.200 0.180 0.000 2.077 47 E HA -0.195 4.164 4.350 0.015 0.000 0.193 47 E C 2.416 179.056 176.600 0.065 0.000 0.989 47 E CA 0.841 57.302 56.400 0.102 0.000 0.800 47 E CB 0.030 29.765 29.700 0.058 0.000 0.746 47 E HN 0.120 nan 8.360 nan 0.000 0.452 48 R N 1.300 121.829 120.500 0.049 0.000 2.120 48 R HA -0.075 4.274 4.340 0.015 0.000 0.234 48 R C 1.922 178.233 176.300 0.018 0.000 1.123 48 R CA 1.554 57.670 56.100 0.027 0.000 0.975 48 R CB -0.639 29.673 30.300 0.021 0.000 0.866 48 R HN 0.156 nan 8.270 nan 0.000 0.446 49 A N 0.551 123.368 122.820 -0.004 0.000 1.873 49 A HA -0.107 4.222 4.320 0.015 0.000 0.215 49 A C 2.171 179.747 177.584 -0.014 0.000 1.186 49 A CA 1.454 53.463 52.037 -0.046 0.000 0.616 49 A CB -0.427 18.472 19.000 -0.169 0.000 0.823 49 A HN 0.369 nan 8.150 nan 0.000 0.442 50 R N -0.587 119.926 120.500 0.022 0.000 2.105 50 R HA -0.078 4.271 4.340 0.015 0.000 0.239 50 R C 1.950 178.273 176.300 0.037 0.000 1.135 50 R CA 1.561 57.686 56.100 0.041 0.000 0.967 50 R CB -0.516 29.828 30.300 0.075 0.000 0.861 50 R HN 0.581 nan 8.270 nan 0.000 0.442 51 I N 0.829 121.420 120.570 0.035 0.000 2.202 51 I HA -0.243 3.936 4.170 0.015 0.000 0.242 51 I C 2.291 178.440 176.117 0.053 0.000 1.091 51 I CA 1.202 62.521 61.300 0.032 0.000 1.368 51 I CB -0.219 37.789 38.000 0.014 0.000 1.058 51 I HN 0.115 nan 8.210 nan 0.000 0.410 52 E N 0.868 121.109 120.200 0.068 0.000 2.051 52 E HA -0.281 4.078 4.350 0.015 0.000 0.192 52 E C 2.055 178.728 176.600 0.122 0.000 0.991 52 E CA 1.253 57.732 56.400 0.132 0.000 0.799 52 E CB -0.328 29.458 29.700 0.144 0.000 0.748 52 E HN 0.265 nan 8.360 nan 0.000 0.449 53 K N 1.453 121.894 120.400 0.069 0.000 2.103 53 K HA -0.082 4.247 4.320 0.015 0.000 0.207 53 K C 1.886 178.515 176.600 0.047 0.000 1.048 53 K CA 1.535 57.849 56.287 0.046 0.000 0.930 53 K CB -0.474 32.036 32.500 0.017 0.000 0.716 53 K HN 0.070 nan 8.250 nan 0.000 0.444 54 A N -0.382 122.474 122.820 0.059 0.000 1.898 54 A HA -0.137 4.192 4.320 0.015 0.000 0.216 54 A C 2.198 179.836 177.584 0.090 0.000 1.181 54 A CA 1.488 53.561 52.037 0.060 0.000 0.620 54 A CB -0.994 18.038 19.000 0.054 0.000 0.819 54 A HN 0.519 nan 8.150 nan 0.000 0.442 55 Y N 0.860 121.122 120.300 -0.063 0.000 2.145 55 Y HA -0.100 4.456 4.550 0.009 0.000 0.286 55 Y C 2.652 178.497 175.900 -0.091 0.000 1.145 55 Y CA 1.077 59.107 58.100 -0.116 0.000 1.148 55 Y CB -0.858 37.461 38.460 -0.236 0.000 0.981 55 Y HN 0.302 nan 8.280 nan 0.000 0.507 56 A N 0.018 122.757 122.820 -0.136 0.000 1.883 56 A HA -0.280 4.049 4.320 0.015 0.000 0.217 56 A C 2.190 179.718 177.584 -0.094 0.000 1.186 56 A CA 2.045 53.982 52.037 -0.167 0.000 0.624 56 A CB -0.970 18.020 19.000 -0.017 0.000 0.822 56 A HN 0.535 nan 8.150 nan 0.000 0.444 57 Q N -0.132 119.651 119.800 -0.029 0.000 2.096 57 Q HA -0.204 4.145 4.340 0.015 0.000 0.204 57 Q C 2.169 178.177 176.000 0.014 0.000 0.982 57 Q CA 2.297 58.101 55.803 0.001 0.000 0.850 57 Q CB -0.458 28.289 28.738 0.016 0.000 0.901 57 Q HN 0.766 nan 8.270 nan 0.000 0.422 58 Q N -0.435 119.370 119.800 0.009 0.000 2.020 58 Q HA -0.136 4.213 4.340 0.015 0.000 0.202 58 Q C 2.233 178.271 176.000 0.065 0.000 0.982 58 Q CA 1.538 57.369 55.803 0.046 0.000 0.838 58 Q CB -0.243 28.528 28.738 0.056 0.000 0.899 58 Q HN 0.405 nan 8.270 nan 0.000 0.423 59 L N 0.279 121.465 121.223 -0.062 0.000 2.081 59 L HA -0.226 4.123 4.340 0.015 0.000 0.212 59 L C 2.413 179.384 176.870 0.168 0.000 1.080 59 L CA 1.255 56.093 54.840 -0.004 0.000 0.754 59 L CB -0.658 41.263 42.059 -0.231 0.000 0.893 59 L HN 0.295 nan 8.230 nan 0.000 0.433 60 T N -1.079 113.524 114.554 0.083 0.000 2.812 60 T HA -0.161 4.198 4.350 0.015 0.000 0.264 60 T C 1.740 176.506 174.700 0.110 0.000 1.042 60 T CA 1.187 63.340 62.100 0.088 0.000 1.140 60 T CB -0.078 68.814 68.868 0.039 0.000 0.870 60 T HN 0.368 nan 8.240 nan 0.000 0.445 61 E N -0.059 120.211 120.200 0.117 0.000 2.051 61 E HA -0.152 4.207 4.350 0.015 0.000 0.192 61 E C 1.829 178.530 176.600 0.167 0.000 0.991 61 E CA 1.144 57.609 56.400 0.107 0.000 0.799 61 E CB -0.181 29.581 29.700 0.102 0.000 0.748 61 E HN 0.578 nan 8.360 nan 0.000 0.449 62 W N 1.330 122.678 121.300 0.079 0.000 2.338 62 W HA -0.212 4.453 4.660 0.008 0.000 0.304 62 W C 2.259 178.910 176.519 0.221 0.000 1.212 62 W CA 2.122 59.576 57.345 0.182 0.000 1.264 62 W CB -0.342 29.226 29.460 0.179 0.000 1.142 62 W HN 0.037 nan 8.180 nan 0.000 0.512 63 A N 0.389 123.315 122.820 0.175 0.000 1.930 63 A HA -0.148 4.181 4.320 0.015 0.000 0.217 63 A C 2.103 179.632 177.584 -0.093 0.000 1.175 63 A CA 1.741 53.758 52.037 -0.035 0.000 0.627 63 A CB -0.884 18.188 19.000 0.121 0.000 0.815 63 A HN 0.418 nan 8.150 nan 0.000 0.443 64 R N -0.487 119.987 120.500 -0.043 0.000 2.090 64 R HA -0.087 4.262 4.340 0.015 0.000 0.228 64 R C 2.416 178.634 176.300 -0.137 0.000 1.110 64 R CA 1.452 57.509 56.100 -0.071 0.000 0.973 64 R CB -0.255 30.020 30.300 -0.040 0.000 0.869 64 R HN 0.546 nan 8.270 nan 0.000 0.440 65 R N -0.588 119.811 120.500 -0.169 0.000 2.066 65 R HA -0.146 4.203 4.340 0.015 0.000 0.232 65 R C 1.536 177.554 176.300 -0.471 0.000 1.131 65 R CA 1.914 57.828 56.100 -0.310 0.000 0.955 65 R CB -0.338 29.771 30.300 -0.318 0.000 0.851 65 R HN 0.308 nan 8.270 nan 0.000 0.432 66 W N 0.379 121.421 121.300 -0.430 0.000 2.658 66 W HA 0.127 4.793 4.660 0.011 0.000 0.263 66 W C 2.411 178.656 176.519 -0.456 0.000 1.274 66 W CA 0.360 57.406 57.345 -0.498 0.000 1.343 66 W CB 0.090 29.100 29.460 -0.751 0.000 1.106 66 W HN 0.149 nan 8.180 nan 0.000 0.615 67 R N 0.967 121.357 120.500 -0.182 0.000 2.092 67 R HA -0.197 4.152 4.340 0.015 0.000 0.231 67 R C 2.143 178.332 176.300 -0.185 0.000 1.119 67 R CA 1.798 57.792 56.100 -0.176 0.000 0.970 67 R CB -0.463 29.759 30.300 -0.129 0.000 0.864 67 R HN 0.246 nan 8.270 nan 0.000 0.440 68 Q N 0.621 120.305 119.800 -0.193 0.000 1.993 68 Q HA -0.168 4.181 4.340 0.015 0.000 0.202 68 Q C 2.188 178.060 176.000 -0.214 0.000 0.984 68 Q CA 1.715 57.407 55.803 -0.186 0.000 0.837 68 Q CB -0.126 28.498 28.738 -0.190 0.000 0.902 68 Q HN 0.449 nan 8.270 nan 0.000 0.423 69 L N 0.254 121.302 121.223 -0.292 0.000 2.079 69 L HA -0.193 4.156 4.340 0.015 0.000 0.210 69 L C 2.461 179.189 176.870 -0.236 0.000 1.081 69 L CA 0.816 55.478 54.840 -0.297 0.000 0.752 69 L CB -0.333 41.409 42.059 -0.528 0.000 0.896 69 L HN 0.168 nan 8.230 nan 0.000 0.433 70 V N -0.469 119.261 119.914 -0.306 0.000 2.379 70 V HA -0.221 3.908 4.120 0.015 0.000 0.245 70 V C 2.306 178.244 176.094 -0.260 0.000 1.044 70 V CA 1.563 63.589 62.300 -0.457 0.000 1.036 70 V CB -0.386 30.983 31.823 -0.756 0.000 0.664 70 V HN 0.438 nan 8.190 nan 0.000 0.453 71 E N 0.033 120.116 120.200 -0.196 0.000 2.110 71 E HA -0.215 4.143 4.350 0.015 0.000 0.193 71 E C 2.197 178.747 176.600 -0.083 0.000 0.988 71 E CA 1.092 57.420 56.400 -0.121 0.000 0.804 71 E CB -0.085 29.553 29.700 -0.105 0.000 0.745 71 E HN 0.564 nan 8.360 nan 0.000 0.458 72 K N 0.366 120.709 120.400 -0.094 0.000 2.305 72 K HA 0.041 4.370 4.320 0.015 0.000 0.199 72 K C 1.126 177.704 176.600 -0.036 0.000 1.047 72 K CA 0.334 56.585 56.287 -0.060 0.000 0.976 72 K CB 0.237 32.693 32.500 -0.074 0.000 0.765 72 K HN -0.001 nan 8.250 nan 0.000 0.474 73 G N 2.133 110.902 108.800 -0.052 0.000 2.634 73 G HA2 0.044 4.013 3.960 0.015 0.000 0.255 73 G HA3 0.044 4.013 3.960 0.015 0.000 0.255 73 G C -1.668 173.253 174.900 0.035 0.000 1.205 73 G CA -0.931 44.164 45.100 -0.009 0.000 0.884 73 G HN 0.000 nan 8.290 nan 0.000 0.549 74 P HA 0.011 nan 4.420 nan 0.000 0.258 74 P C 0.062 177.448 177.300 0.144 0.000 1.319 74 P CA 0.292 63.466 63.100 0.124 0.000 0.785 74 P CB 0.366 32.133 31.700 0.110 0.000 1.252 75 Q N 1.522 121.375 119.800 0.087 0.000 2.278 75 Q HA 0.321 4.669 4.340 0.015 0.000 0.257 75 Q C -0.711 175.301 176.000 0.020 0.000 0.928 75 Q CA -0.748 55.066 55.803 0.017 0.000 0.932 75 Q CB 0.289 29.093 28.738 0.110 0.000 1.221 75 Q HN 0.223 nan 8.270 nan 0.000 0.434 76 Y N 1.964 122.283 120.300 0.032 0.000 2.773 76 Y HA 0.910 5.469 4.550 0.015 0.000 0.323 76 Y C 0.713 176.567 175.900 -0.077 0.000 1.183 76 Y CA -0.780 57.283 58.100 -0.062 0.000 1.144 76 Y CB 0.274 38.664 38.460 -0.117 0.000 1.340 76 Y HN 0.821 nan 8.280 nan 0.000 0.531 77 G N 0.268 109.125 108.800 0.096 0.000 2.569 77 G HA2 -0.297 3.672 3.960 0.015 0.000 0.259 77 G HA3 -0.297 3.672 3.960 0.015 0.000 0.259 77 G C 0.826 175.721 174.900 -0.008 0.000 1.263 77 G CA 1.177 46.293 45.100 0.026 0.000 0.928 77 G HN 1.705 nan 8.290 nan 0.000 0.572 78 T N -2.071 112.491 114.554 0.012 0.000 2.867 78 T HA 0.030 4.389 4.350 0.015 0.000 0.268 78 T C 2.385 177.102 174.700 0.029 0.000 1.057 78 T CA 2.657 64.768 62.100 0.019 0.000 1.136 78 T CB -0.291 68.595 68.868 0.030 0.000 0.874 78 T HN 1.123 nan 8.240 nan 0.000 0.466 79 V N 1.731 121.650 119.914 0.009 0.000 2.490 79 V HA -0.136 3.993 4.120 0.015 0.000 0.250 79 V C 2.733 178.891 176.094 0.107 0.000 1.061 79 V CA 2.068 64.386 62.300 0.030 0.000 1.064 79 V CB -0.827 30.977 31.823 -0.032 0.000 0.670 79 V HN 0.627 nan 8.190 nan 0.000 0.461 80 E N 0.692 120.931 120.200 0.065 0.000 2.017 80 E HA -0.264 4.095 4.350 0.015 0.000 0.193 80 E C 2.289 178.958 176.600 0.115 0.000 0.997 80 E CA 1.559 58.018 56.400 0.099 0.000 0.804 80 E CB -0.089 29.620 29.700 0.015 0.000 0.757 80 E HN 0.579 nan 8.360 nan 0.000 0.448 81 K N 0.305 120.743 120.400 0.063 0.000 2.044 81 K HA -0.210 4.119 4.320 0.015 0.000 0.210 81 K C 2.245 178.910 176.600 0.107 0.000 1.049 81 K CA 1.293 57.614 56.287 0.056 0.000 0.927 81 K CB -0.313 32.202 32.500 0.025 0.000 0.713 81 K HN 0.188 nan 8.250 nan 0.000 0.443 82 A N 1.765 124.662 122.820 0.128 0.000 1.873 82 A HA -0.197 4.132 4.320 0.015 0.000 0.218 82 A C 1.099 178.889 177.584 0.343 0.000 1.193 82 A CA 1.084 53.221 52.037 0.166 0.000 0.629 82 A CB -0.811 18.274 19.000 0.142 0.000 0.826 82 A HN 0.463 nan 8.150 nan 0.000 0.447 89 E N 2.887 123.080 120.200 -0.011 0.000 2.058 89 E HA -0.144 4.215 4.350 0.015 0.000 0.194 89 E C 1.919 178.549 176.600 0.050 0.000 0.997 89 E CA 1.657 58.008 56.400 -0.081 0.000 0.801 89 E CB -0.288 29.323 29.700 -0.149 0.000 0.746 89 E HN 0.464 nan 8.360 nan 0.000 0.450 90 A N 1.303 124.249 122.820 0.210 0.000 1.883 90 A HA -0.227 4.102 4.320 0.015 0.000 0.217 90 A C 2.057 179.721 177.584 0.134 0.000 1.186 90 A CA 1.891 54.075 52.037 0.244 0.000 0.624 90 A CB -0.621 18.715 19.000 0.561 0.000 0.822 90 A HN 0.405 nan 8.150 nan 0.000 0.444 91 E N -0.634 119.637 120.200 0.118 0.000 2.110 91 E HA -0.166 4.193 4.350 0.015 0.000 0.193 91 E C 2.354 178.979 176.600 0.042 0.000 0.988 91 E CA 0.959 57.398 56.400 0.065 0.000 0.804 91 E CB -0.174 29.555 29.700 0.047 0.000 0.745 91 E HN 0.465 nan 8.360 nan 0.000 0.458 92 R N 0.499 121.019 120.500 0.033 0.000 2.075 92 R HA -0.089 4.260 4.340 0.015 0.000 0.232 92 R C 2.459 178.800 176.300 0.069 0.000 1.126 92 R CA 0.977 57.093 56.100 0.027 0.000 0.963 92 R CB -0.516 29.776 30.300 -0.013 0.000 0.858 92 R HN 0.104 nan 8.270 nan 0.000 0.435 93 V N 0.667 120.646 119.914 0.107 0.000 2.332 93 V HA -0.269 3.860 4.120 0.015 0.000 0.248 93 V C 2.520 178.722 176.094 0.181 0.000 1.055 93 V CA 2.002 64.424 62.300 0.204 0.000 1.038 93 V CB -0.517 31.455 31.823 0.248 0.000 0.651 93 V HN 0.361 nan 8.190 nan 0.000 0.450 94 S N -0.687 115.048 115.700 0.060 0.000 2.359 94 S HA -0.299 4.180 4.470 0.015 0.000 0.222 94 S C 2.006 176.644 174.600 0.064 0.000 1.038 94 S CA 2.224 60.434 58.200 0.017 0.000 1.051 94 S CB -0.330 62.860 63.200 -0.016 0.000 0.944 94 S HN 0.701 nan 8.310 nan 0.000 0.433 95 E N 0.316 120.541 120.200 0.041 0.000 2.065 95 E HA -0.210 4.149 4.350 0.015 0.000 0.201 95 E C 2.172 178.779 176.600 0.011 0.000 1.016 95 E CA 1.700 58.113 56.400 0.023 0.000 0.818 95 E CB -0.398 29.311 29.700 0.015 0.000 0.749 95 E HN 0.491 nan 8.360 nan 0.000 0.453 96 L N 0.375 121.597 121.223 -0.001 0.000 2.013 96 L HA -0.253 4.096 4.340 0.015 0.000 0.212 96 L C 2.551 179.330 176.870 -0.153 0.000 1.073 96 L CA 1.315 56.098 54.840 -0.095 0.000 0.753 96 L CB -0.575 41.383 42.059 -0.169 0.000 0.890 96 L HN 0.299 nan 8.230 nan 0.000 0.432 97 H N -0.524 118.535 119.070 -0.018 0.000 2.491 97 H HA -0.046 4.522 4.556 0.019 0.000 0.290 97 H C 2.258 177.580 175.328 -0.009 0.000 1.050 97 H CA 1.086 57.138 56.048 0.007 0.000 1.309 97 H CB 0.149 29.954 29.762 0.071 0.000 1.392 97 H HN 0.373 nan 8.280 nan 0.000 0.554 98 L N 0.340 121.606 121.223 0.071 0.000 2.313 98 L HA -0.067 4.282 4.340 0.015 0.000 0.214 98 L C 2.067 178.925 176.870 -0.021 0.000 1.119 98 L CA 0.620 55.474 54.840 0.022 0.000 0.809 98 L CB -0.048 42.018 42.059 0.013 0.000 0.933 98 L HN 0.241 nan 8.230 nan 0.000 0.449 99 E N -0.350 119.828 120.200 -0.038 0.000 2.112 99 E HA -0.126 4.233 4.350 0.015 0.000 0.190 99 E C 2.258 178.802 176.600 -0.094 0.000 0.979 99 E CA 0.839 57.199 56.400 -0.067 0.000 0.814 99 E CB 0.089 29.749 29.700 -0.067 0.000 0.762 99 E HN 0.248 nan 8.360 nan 0.000 0.460 100 V N 2.266 122.130 119.914 -0.083 0.000 2.261 100 V HA -0.257 3.872 4.120 0.015 0.000 0.246 100 V C 2.449 178.495 176.094 -0.080 0.000 1.047 100 V CA 1.594 63.847 62.300 -0.079 0.000 1.015 100 V CB -0.544 31.250 31.823 -0.048 0.000 0.642 100 V HN 0.193 nan 8.190 nan 0.000 0.446 101 K N 0.751 121.122 120.400 -0.047 0.000 2.020 101 K HA -0.248 4.081 4.320 0.015 0.000 0.212 101 K C 2.217 178.753 176.600 -0.108 0.000 1.050 101 K CA 2.129 58.377 56.287 -0.066 0.000 0.929 101 K CB -0.570 31.907 32.500 -0.039 0.000 0.714 101 K HN 0.411 nan 8.250 nan 0.000 0.443 102 A N 0.832 123.592 122.820 -0.100 0.000 1.865 102 A HA -0.167 4.162 4.320 0.015 0.000 0.217 102 A C 2.384 179.876 177.584 -0.153 0.000 1.191 102 A CA 2.435 54.406 52.037 -0.110 0.000 0.623 102 A CB -0.844 18.104 19.000 -0.088 0.000 0.826 102 A HN 0.459 nan 8.150 nan 0.000 0.444 103 S N -0.320 115.242 115.700 -0.230 0.000 2.359 103 S HA -0.048 4.431 4.470 0.015 0.000 0.224 103 S C 1.102 175.499 174.600 -0.338 0.000 1.035 103 S CA 0.814 58.748 58.200 -0.444 0.000 1.018 103 S CB -0.622 62.091 63.200 -0.811 0.000 0.876 103 S HN 0.455 nan 8.310 nan 0.000 0.448 107 D N 1.268 121.679 120.400 0.018 0.000 2.845 107 D HA 0.102 4.751 4.640 0.015 0.000 0.272 107 D C 1.120 177.481 176.300 0.101 0.000 1.275 107 D CA 0.841 54.872 54.000 0.052 0.000 1.029 107 D CB -0.025 40.789 40.800 0.024 0.000 1.131 107 D HN -0.004 nan 8.370 nan 0.000 0.423 108 D N 0.217 120.684 120.400 0.112 0.000 2.084 108 D HA -0.145 4.504 4.640 0.015 0.000 0.194 108 D C 1.939 178.307 176.300 0.114 0.000 0.990 108 D CA 0.623 54.684 54.000 0.103 0.000 0.826 108 D CB -0.503 40.363 40.800 0.109 0.000 0.971 108 D HN 0.106 nan 8.370 nan 0.000 0.453 109 F N 2.242 122.190 119.950 -0.003 0.000 2.046 109 F HA -0.201 4.337 4.527 0.018 0.000 0.297 109 F C 2.275 178.103 175.800 0.046 0.000 1.123 109 F CA 1.474 59.480 58.000 0.009 0.000 1.199 109 F CB -0.005 38.981 39.000 -0.024 0.000 0.972 109 F HN -0.212 nan 8.300 nan 0.000 0.474 110 E N 0.522 120.822 120.200 0.167 0.000 2.110 110 E HA -0.254 4.105 4.350 0.015 0.000 0.193 110 E C 2.165 178.795 176.600 0.051 0.000 0.988 110 E CA 1.216 57.664 56.400 0.079 0.000 0.804 110 E CB -0.548 29.227 29.700 0.126 0.000 0.745 110 E HN 0.485 nan 8.360 nan 0.000 0.458 111 K N 0.757 121.216 120.400 0.098 0.000 2.009 111 K HA -0.122 4.207 4.320 0.015 0.000 0.210 111 K C 2.264 179.020 176.600 0.259 0.000 1.049 111 K CA 1.240 57.634 56.287 0.178 0.000 0.929 111 K CB -0.179 32.431 32.500 0.183 0.000 0.714 111 K HN 0.029 nan 8.250 nan 0.000 0.440 112 I N 1.137 121.826 120.570 0.197 0.000 2.226 112 I HA -0.278 3.901 4.170 0.015 0.000 0.245 112 I C 2.613 178.762 176.117 0.053 0.000 1.100 112 I CA 1.208 62.636 61.300 0.213 0.000 1.374 112 I CB -0.287 37.725 38.000 0.020 0.000 1.057 112 I HN 0.246 nan 8.210 nan 0.000 0.413 113 K N 1.005 121.327 120.400 -0.130 0.000 2.103 113 K HA -0.196 4.133 4.320 0.015 0.000 0.207 113 K C 1.807 178.385 176.600 -0.037 0.000 1.048 113 K CA 1.496 57.687 56.287 -0.160 0.000 0.930 113 K CB -0.026 32.315 32.500 -0.264 0.000 0.716 113 K HN 0.360 nan 8.250 nan 0.000 0.444 114 N N -0.220 118.486 118.700 0.010 0.000 2.250 114 N HA -0.152 4.597 4.740 0.015 0.000 0.181 114 N C 1.451 176.945 175.510 -0.026 0.000 1.017 114 N CA 0.949 54.004 53.050 0.009 0.000 0.866 114 N CB -0.373 38.136 38.487 0.037 0.000 0.985 114 N HN 0.336 nan 8.380 nan 0.000 0.429 115 W N 2.712 123.891 121.300 -0.202 0.000 2.358 115 W HA -0.148 4.521 4.660 0.015 0.000 0.303 115 W C 2.543 178.908 176.519 -0.257 0.000 1.208 115 W CA 1.457 58.564 57.345 -0.398 0.000 1.274 115 W CB -0.192 28.647 29.460 -1.035 0.000 1.138 115 W HN 0.139 nan 8.180 nan 0.000 0.515 116 Q N 0.912 120.770 119.800 0.096 0.000 2.030 116 Q HA -0.306 4.043 4.340 0.015 0.000 0.204 116 Q C 2.277 178.272 176.000 -0.010 0.000 0.986 116 Q CA 2.731 58.606 55.803 0.119 0.000 0.843 116 Q CB -0.467 28.297 28.738 0.043 0.000 0.904 116 Q HN 0.454 nan 8.270 nan 0.000 0.420 117 K N -0.545 119.818 120.400 -0.061 0.000 2.283 117 K HA -0.141 4.188 4.320 0.015 0.000 0.202 117 K C 1.231 177.690 176.600 -0.236 0.000 1.048 117 K CA 1.630 57.866 56.287 -0.085 0.000 0.948 117 K CB 0.036 32.517 32.500 -0.031 0.000 0.742 117 K HN 0.258 nan 8.250 nan 0.000 0.458 118 E N -0.055 119.949 120.200 -0.326 0.000 2.447 118 E HA 0.080 4.439 4.350 0.015 0.000 0.195 118 E C 1.408 177.672 176.600 -0.560 0.000 1.028 118 E CA 0.373 56.554 56.400 -0.365 0.000 0.876 118 E CB 0.507 30.011 29.700 -0.326 0.000 0.885 118 E HN 0.512 nan 8.360 nan 0.000 0.500 119 A N 0.199 122.536 122.820 -0.805 0.000 2.167 119 A HA 0.219 4.548 4.320 0.015 0.000 0.208 119 A C 0.171 177.156 177.584 -0.999 0.000 1.198 119 A CA 0.066 51.501 52.037 -1.003 0.000 0.863 119 A CB 0.394 18.327 19.000 -1.778 0.000 0.904 119 A HN 0.062 nan 8.150 nan 0.000 0.484 120 F N 0.146 119.735 119.950 -0.602 0.000 2.493 120 F HA 0.574 5.111 4.527 0.016 0.000 0.329 120 F C -0.425 175.042 175.800 -0.554 0.000 1.126 120 F CA -0.768 56.924 58.000 -0.514 0.000 0.937 120 F CB 1.384 39.904 39.000 -0.800 0.000 1.146 120 F HN 0.098 nan 8.300 nan 0.000 0.442 121 H N 1.582 120.761 119.070 0.182 0.000 2.529 121 H HA 0.393 4.958 4.556 0.015 0.000 0.348 121 H C -0.587 174.889 175.328 0.246 0.000 1.079 121 H CA -1.275 54.877 56.048 0.172 0.000 1.198 121 H CB 1.181 30.975 29.762 0.052 0.000 1.521 121 H HN 0.264 nan 8.280 nan 0.000 0.514 122 K N 2.968 123.537 120.400 0.282 0.000 2.489 122 K HA 0.029 4.358 4.320 0.015 0.000 0.278 122 K C 0.185 176.843 176.600 0.097 0.000 1.000 122 K CA 0.094 56.469 56.287 0.148 0.000 1.012 122 K CB 0.657 33.203 32.500 0.078 0.000 0.903 122 K HN 0.712 nan 8.250 nan 0.000 0.485 127 G N -0.279 108.356 108.800 -0.275 0.000 2.384 127 G HA2 0.361 4.330 3.960 0.015 0.000 0.668 127 G HA3 0.361 4.330 3.960 0.015 0.000 0.668 127 G C -0.809 173.853 174.900 -0.396 0.000 1.280 127 G CA -0.752 44.098 45.100 -0.417 0.000 0.992 127 G HN 1.074 nan 8.290 nan 0.000 0.512 128 F N 1.188 121.141 119.950 0.006 0.000 2.421 128 F HA 0.506 5.041 4.527 0.014 0.000 0.337 128 F C 1.754 177.578 175.800 0.040 0.000 1.105 128 F CA -0.832 57.199 58.000 0.051 0.000 1.049 128 F CB 2.018 41.096 39.000 0.129 0.000 1.139 128 F HN 0.497 nan 8.300 nan 0.000 0.479 129 K N 1.447 121.993 120.400 0.243 0.000 2.032 129 K HA -0.169 4.160 4.320 0.015 0.000 0.209 129 K C 1.803 178.426 176.600 0.038 0.000 1.048 129 K CA 1.714 58.064 56.287 0.106 0.000 0.927 129 K CB -0.075 32.471 32.500 0.076 0.000 0.712 129 K HN 0.631 nan 8.250 nan 0.000 0.441 130 E N 0.437 120.637 120.200 0.000 0.000 2.267 130 E HA -0.150 4.208 4.350 0.015 0.000 0.197 130 E C 1.647 178.161 176.600 -0.143 0.000 0.998 130 E CA 1.248 57.523 56.400 -0.208 0.000 0.830 130 E CB -0.668 28.687 29.700 -0.576 0.000 0.751 130 E HN 0.253 nan 8.360 nan 0.000 0.491 131 T N 1.471 116.050 114.554 0.042 0.000 2.809 131 T HA -0.082 4.277 4.350 0.015 0.000 0.260 131 T C 1.821 176.560 174.700 0.066 0.000 1.039 131 T CA 1.371 63.527 62.100 0.094 0.000 1.141 131 T CB -0.028 68.962 68.868 0.203 0.000 0.869 131 T HN 0.257 nan 8.240 nan 0.000 0.437 132 K N 1.215 121.648 120.400 0.055 0.000 2.057 132 K HA -0.157 4.172 4.320 0.015 0.000 0.207 132 K C 2.350 178.950 176.600 0.000 0.000 1.049 132 K CA 1.291 57.599 56.287 0.036 0.000 0.931 132 K CB -0.088 32.428 32.500 0.026 0.000 0.714 132 K HN 0.141 nan 8.250 nan 0.000 0.440 133 E N 0.361 120.537 120.200 -0.039 0.000 2.130 133 E HA -0.207 4.152 4.350 0.015 0.000 0.196 133 E C 1.694 178.223 176.600 -0.118 0.000 0.998 133 E CA 1.474 57.822 56.400 -0.087 0.000 0.806 133 E CB -0.088 29.536 29.700 -0.126 0.000 0.738 133 E HN 0.475 nan 8.360 nan 0.000 0.459 134 A N 0.599 123.355 122.820 -0.107 0.000 1.970 134 A HA -0.130 4.199 4.320 0.015 0.000 0.216 134 A C 2.007 179.568 177.584 -0.039 0.000 1.170 134 A CA 1.461 53.413 52.037 -0.142 0.000 0.645 134 A CB -0.322 18.648 19.000 -0.050 0.000 0.816 134 A HN 0.223 nan 8.150 nan 0.000 0.447 135 E N 1.055 121.303 120.200 0.081 0.000 2.051 135 E HA -0.194 4.165 4.350 0.015 0.000 0.192 135 E C 1.222 177.860 176.600 0.064 0.000 0.991 135 E CA 1.844 58.344 56.400 0.167 0.000 0.799 135 E CB -0.269 29.531 29.700 0.168 0.000 0.748 135 E HN 0.518 nan 8.360 nan 0.000 0.449 136 D N -0.520 119.886 120.400 0.010 0.000 2.178 136 D HA -0.069 4.580 4.640 0.015 0.000 0.202 136 D C 1.825 178.085 176.300 -0.068 0.000 0.974 136 D CA 1.264 55.257 54.000 -0.011 0.000 0.841 136 D CB -0.578 40.212 40.800 -0.016 0.000 0.953 136 D HN 0.392 nan 8.370 nan 0.000 0.478 137 G N -0.024 108.683 108.800 -0.154 0.000 2.402 137 G HA2 -0.224 3.745 3.960 0.015 0.000 0.216 137 G HA3 -0.224 3.745 3.960 0.015 0.000 0.216 137 G C 1.526 176.265 174.900 -0.269 0.000 1.162 137 G CA 0.070 45.024 45.100 -0.242 0.000 0.777 137 G HN 0.240 nan 8.290 nan 0.000 0.539 138 F N 0.630 120.402 119.950 -0.297 0.000 2.234 138 F HA 0.076 4.612 4.527 0.015 0.000 0.299 138 F C 3.017 178.575 175.800 -0.404 0.000 1.087 138 F CA 0.681 58.346 58.000 -0.559 0.000 1.340 138 F CB 0.073 38.212 39.000 -1.436 0.000 1.031 138 F HN -0.021 nan 8.300 nan 0.000 0.500 139 R N 0.473 120.938 120.500 -0.058 0.000 2.064 139 R HA -0.176 4.173 4.340 0.015 0.000 0.228 139 R C 2.214 178.564 176.300 0.083 0.000 1.144 139 R CA 1.548 57.695 56.100 0.078 0.000 0.932 139 R CB -0.568 29.789 30.300 0.095 0.000 0.833 139 R HN 0.129 nan 8.270 nan 0.000 0.429 140 K N 0.454 120.880 120.400 0.042 0.000 2.089 140 K HA -0.205 4.124 4.320 0.015 0.000 0.210 140 K C 1.949 178.596 176.600 0.079 0.000 1.048 140 K CA 1.819 58.133 56.287 0.046 0.000 0.926 140 K CB -0.141 32.365 32.500 0.010 0.000 0.714 140 K HN 0.227 nan 8.250 nan 0.000 0.448 141 A N 0.225 123.091 122.820 0.076 0.000 2.066 141 A HA -0.150 4.179 4.320 0.015 0.000 0.218 141 A C 1.886 179.630 177.584 0.267 0.000 1.157 141 A CA 1.331 53.448 52.037 0.133 0.000 0.670 141 A CB -0.210 18.843 19.000 0.089 0.000 0.804 141 A HN 0.526 nan 8.150 nan 0.000 0.453 142 Q N -0.771 119.197 119.800 0.280 0.000 2.392 142 Q HA 0.050 4.399 4.340 0.015 0.000 0.219 142 Q C 1.887 178.051 176.000 0.274 0.000 0.895 142 Q CA 0.539 56.581 55.803 0.398 0.000 0.929 142 Q CB 0.004 29.002 28.738 0.433 0.000 1.077 142 Q HN 0.607 nan 8.270 nan 0.000 0.532 143 K N 1.095 121.613 120.400 0.197 0.000 2.049 143 K HA -0.204 4.125 4.320 0.015 0.000 0.219 143 K C -0.897 175.775 176.600 0.121 0.000 1.056 143 K CA 2.261 58.632 56.287 0.139 0.000 0.946 143 K CB -0.786 31.776 32.500 0.104 0.000 0.723 143 K HN 0.263 nan 8.250 nan 0.000 0.453 144 P HA -0.210 nan 4.420 nan 0.000 0.210 144 P C 1.254 178.613 177.300 0.098 0.000 1.189 144 P CA 1.522 64.686 63.100 0.107 0.000 0.920 144 P CB -0.632 31.147 31.700 0.131 0.000 0.782 145 W N 0.987 122.238 121.300 -0.081 0.000 2.313 145 W HA -0.197 4.472 4.660 0.015 0.000 0.293 145 W C 2.416 178.793 176.519 -0.236 0.000 1.216 145 W CA 2.748 59.953 57.345 -0.233 0.000 1.223 145 W CB -0.773 28.324 29.460 -0.605 0.000 1.138 145 W HN 0.032 nan 8.180 nan 0.000 0.535 146 A N -0.132 122.718 122.820 0.050 0.000 1.897 146 A HA -0.155 4.174 4.320 0.015 0.000 0.215 146 A C 2.010 179.518 177.584 -0.127 0.000 1.181 146 A CA 1.693 53.710 52.037 -0.033 0.000 0.620 146 A CB -0.865 18.194 19.000 0.098 0.000 0.821 146 A HN 0.332 nan 8.150 nan 0.000 0.443 147 K N -0.154 120.203 120.400 -0.071 0.000 2.009 147 K HA -0.186 4.143 4.320 0.015 0.000 0.210 147 K C 1.369 177.883 176.600 -0.142 0.000 1.049 147 K CA 1.811 58.053 56.287 -0.076 0.000 0.929 147 K CB -0.137 32.342 32.500 -0.035 0.000 0.714 147 K HN 0.154 nan 8.250 nan 0.000 0.440 148 K N 0.846 121.131 120.400 -0.193 0.000 2.878 148 K HA -0.015 4.314 4.320 0.015 0.000 0.242 148 K C 0.740 177.100 176.600 -0.400 0.000 0.985 148 K CA 0.211 56.348 56.287 -0.251 0.000 1.168 148 K CB -0.071 32.288 32.500 -0.236 0.000 0.993 148 K HN 0.235 nan 8.250 nan 0.000 0.476 149 L N -1.495 119.504 121.223 -0.373 0.000 3.048 149 L HA 0.283 4.632 4.340 0.015 0.000 0.278 149 L C 1.314 178.045 176.870 -0.232 0.000 1.057 149 L CA 0.273 54.859 54.840 -0.423 0.000 1.073 149 L CB 0.131 41.800 42.059 -0.649 0.000 1.802 149 L HN -0.047 nan 8.230 nan 0.000 0.562 150 K N 0.900 121.200 120.400 -0.167 0.000 2.147 150 K HA -0.146 4.183 4.320 0.015 0.000 0.205 150 K C 1.788 178.339 176.600 -0.082 0.000 1.049 150 K CA 2.140 58.368 56.287 -0.097 0.000 0.936 150 K CB 0.013 32.473 32.500 -0.067 0.000 0.722 150 K HN 0.674 nan 8.250 nan 0.000 0.446 151 E N -0.903 119.240 120.200 -0.096 0.000 2.102 151 E HA -0.049 4.310 4.350 0.015 0.000 0.190 151 E C 1.576 178.135 176.600 -0.069 0.000 0.971 151 E CA 0.806 57.164 56.400 -0.071 0.000 0.821 151 E CB -0.283 29.375 29.700 -0.070 0.000 0.777 151 E HN -0.000 nan 8.360 nan 0.000 0.460 152 V N 1.792 121.638 119.914 -0.113 0.000 3.026 152 V HA -0.192 3.937 4.120 0.015 0.000 0.265 152 V C 2.163 178.237 176.094 -0.033 0.000 1.121 152 V CA 2.089 64.324 62.300 -0.107 0.000 1.142 152 V CB -0.672 31.026 31.823 -0.209 0.000 0.730 152 V HN 0.373 nan 8.190 nan 0.000 0.503 153 E N 0.105 120.275 120.200 -0.049 0.000 2.251 153 E HA 0.046 4.405 4.350 0.015 0.000 0.194 153 E C 2.173 178.760 176.600 -0.022 0.000 0.964 153 E CA 0.768 57.153 56.400 -0.026 0.000 0.868 153 E CB 0.061 29.733 29.700 -0.047 0.000 0.828 153 E HN 0.526 nan 8.360 nan 0.000 0.481 154 A N 0.853 123.658 122.820 -0.025 0.000 2.016 154 A HA 0.170 4.499 4.320 0.015 0.000 0.217 154 A C 2.145 179.723 177.584 -0.009 0.000 1.162 154 A CA 1.069 53.093 52.037 -0.021 0.000 0.662 154 A CB -0.198 18.788 19.000 -0.022 0.000 0.812 154 A HN 0.303 nan 8.150 nan 0.000 0.450 155 A N -0.680 122.149 122.820 0.016 0.000 2.208 155 A HA 0.113 4.442 4.320 0.015 0.000 0.209 155 A C 1.884 179.498 177.584 0.051 0.000 1.161 155 A CA 1.230 53.298 52.037 0.052 0.000 0.782 155 A CB -0.250 18.796 19.000 0.076 0.000 0.816 155 A HN 0.473 nan 8.150 nan 0.000 0.477 156 K N 0.684 121.071 120.400 -0.023 0.000 2.262 156 K HA -0.044 4.285 4.320 0.015 0.000 0.200 156 K C 1.934 178.321 176.600 -0.355 0.000 1.049 156 K CA 1.161 57.241 56.287 -0.346 0.000 0.979 156 K CB -0.034 32.333 32.500 -0.222 0.000 0.773 156 K HN 0.574 nan 8.250 nan 0.000 0.474 157 K N -0.444 119.871 120.400 -0.141 0.000 2.098 157 K HA 0.106 4.435 4.320 0.015 0.000 0.203 157 K C 1.995 178.579 176.600 -0.028 0.000 1.051 157 K CA 0.972 57.217 56.287 -0.070 0.000 0.957 157 K CB -0.206 32.274 32.500 -0.034 0.000 0.738 157 K HN 0.010 nan 8.250 nan 0.000 0.447 158 A N 1.325 124.137 122.820 -0.014 0.000 2.024 158 A HA -0.214 4.115 4.320 0.015 0.000 0.220 158 A C 1.978 179.587 177.584 0.041 0.000 1.164 158 A CA 1.925 53.970 52.037 0.013 0.000 0.643 158 A CB -0.796 18.218 19.000 0.024 0.000 0.806 158 A HN 0.637 nan 8.150 nan 0.000 0.451 159 H N -1.521 117.500 119.070 -0.082 0.000 2.344 159 H HA 0.077 4.642 4.556 0.015 0.000 0.307 159 H C 1.704 177.047 175.328 0.025 0.000 1.057 159 H CA 1.581 57.593 56.048 -0.061 0.000 1.373 159 H CB -0.373 29.290 29.762 -0.166 0.000 1.421 159 H HN 0.660 nan 8.280 nan 0.000 0.532 160 H N -0.725 118.242 119.070 -0.172 0.000 2.567 160 H HA 0.077 4.642 4.556 0.015 0.000 0.276 160 H C 1.293 176.529 175.328 -0.153 0.000 1.016 160 H CA 0.149 56.079 56.048 -0.197 0.000 1.186 160 H CB 0.375 30.059 29.762 -0.131 0.000 1.351 160 H HN 0.467 nan 8.280 nan 0.000 0.605 161 A N 0.100 122.911 122.820 -0.014 0.000 2.220 161 A HA 0.336 4.665 4.320 0.015 0.000 0.211 161 A C 2.163 179.709 177.584 -0.062 0.000 1.176 161 A CA 0.627 52.645 52.037 -0.031 0.000 0.834 161 A CB 0.179 19.170 19.000 -0.015 0.000 0.868 161 A HN 0.372 nan 8.150 nan 0.000 0.488 162 A N -1.335 121.421 122.820 -0.107 0.000 1.973 162 A HA 0.085 4.414 4.320 0.015 0.000 0.210 162 A C 1.672 179.162 177.584 -0.156 0.000 1.200 162 A CA 1.074 53.041 52.037 -0.116 0.000 0.707 162 A CB -0.790 18.144 19.000 -0.110 0.000 0.862 162 A HN 0.475 nan 8.150 nan 0.000 0.461 163 C N 0.073 119.223 119.300 -0.251 0.000 2.526 163 C HA 0.197 4.666 4.460 0.015 0.000 0.286 163 C C 1.907 176.804 174.990 -0.156 0.000 1.416 163 C CA 1.200 60.080 59.018 -0.231 0.000 1.671 163 C CB -1.571 25.975 27.740 -0.324 0.000 1.650 163 C HN 0.662 nan 8.230 nan 0.000 0.590 164 K N -0.100 120.227 120.400 -0.120 0.000 2.529 164 K HA 0.070 4.399 4.320 0.015 0.000 0.215 164 K C 1.526 178.088 176.600 -0.064 0.000 1.286 164 K CA 0.191 56.426 56.287 -0.087 0.000 0.997 164 K CB 0.211 32.663 32.500 -0.080 0.000 1.063 164 K HN 0.129 nan 8.250 nan 0.000 0.590 165 E N 1.354 121.515 120.200 -0.064 0.000 2.400 165 E HA -0.034 4.325 4.350 0.015 0.000 0.195 165 E C 1.340 177.915 176.600 -0.042 0.000 1.012 165 E CA 0.613 56.985 56.400 -0.046 0.000 0.875 165 E CB 0.402 30.077 29.700 -0.041 0.000 0.859 165 E HN 0.378 nan 8.360 nan 0.000 0.498 166 E N 0.056 120.225 120.200 -0.052 0.000 2.170 166 E HA -0.092 4.267 4.350 0.015 0.000 0.191 166 E C 0.892 177.470 176.600 -0.036 0.000 0.981 166 E CA 0.521 56.896 56.400 -0.042 0.000 0.830 166 E CB 0.176 29.847 29.700 -0.048 0.000 0.775 166 E HN -0.061 nan 8.360 nan 0.000 0.470 167 K N 0.554 120.928 120.400 -0.042 0.000 2.555 167 K HA -0.007 4.322 4.320 0.015 0.000 0.193 167 K C 1.635 178.217 176.600 -0.029 0.000 1.032 167 K CA 0.379 56.644 56.287 -0.036 0.000 1.004 167 K CB 0.092 32.567 32.500 -0.042 0.000 0.804 167 K HN 0.334 nan 8.250 nan 0.000 0.496 168 L N -0.767 120.439 121.223 -0.027 0.000 2.349 168 L HA 0.147 4.496 4.340 0.015 0.000 0.200 168 L C 2.187 179.046 176.870 -0.018 0.000 1.064 168 L CA 0.517 55.343 54.840 -0.022 0.000 0.821 168 L CB -0.472 41.574 42.059 -0.022 0.000 1.027 168 L HN -0.027 nan 8.230 nan 0.000 0.476 169 A N 0.179 122.989 122.820 -0.018 0.000 2.125 169 A HA -0.081 4.247 4.320 0.015 0.000 0.219 169 A C 2.056 179.632 177.584 -0.013 0.000 1.156 169 A CA 1.322 53.351 52.037 -0.014 0.000 0.671 169 A CB -0.516 18.476 19.000 -0.014 0.000 0.794 169 A HN 0.411 nan 8.150 nan 0.000 0.459 170 I N -1.870 118.691 120.570 -0.015 0.000 3.462 170 I HA -0.013 4.166 4.170 0.015 0.000 0.290 170 I C 2.397 178.506 176.117 -0.013 0.000 1.236 170 I CA 0.903 62.194 61.300 -0.014 0.000 1.418 170 I CB 0.219 38.210 38.000 -0.015 0.000 1.102 170 I HN 0.363 nan 8.210 nan 0.000 0.441 171 S N 0.826 116.517 115.700 -0.015 0.000 2.456 171 S HA 0.066 4.545 4.470 0.015 0.000 0.224 171 S C 2.003 176.596 174.600 -0.012 0.000 1.035 171 S CA 0.468 58.659 58.200 -0.014 0.000 0.940 171 S CB 0.071 63.261 63.200 -0.016 0.000 0.799 171 S HN 0.289 nan 8.310 nan 0.000 0.508 172 R N 0.662 121.155 120.500 -0.012 0.000 2.276 172 R HA 0.028 4.377 4.340 0.015 0.000 0.203 172 R C 1.604 177.899 176.300 -0.009 0.000 1.017 172 R CA 1.235 57.329 56.100 -0.010 0.000 1.010 172 R CB -0.001 30.293 30.300 -0.010 0.000 0.900 172 R HN 0.554 nan 8.270 nan 0.000 0.469 173 E N -0.264 119.931 120.200 -0.009 0.000 2.472 173 E HA 0.093 4.452 4.350 0.015 0.000 0.196 173 E C 1.281 177.877 176.600 -0.007 0.000 1.033 173 E CA 0.679 57.074 56.400 -0.007 0.000 0.886 173 E CB 0.287 29.983 29.700 -0.007 0.000 0.944 173 E HN 0.151 nan 8.360 nan 0.000 0.492 174 A N 0.701 123.517 122.820 -0.008 0.000 2.014 174 A HA 0.129 4.458 4.320 0.015 0.000 0.210 174 A C 1.768 179.348 177.584 -0.007 0.000 1.188 174 A CA 0.502 52.535 52.037 -0.007 0.000 0.731 174 A CB -0.199 18.796 19.000 -0.008 0.000 0.858 174 A HN 0.145 nan 8.150 nan 0.000 0.464 175 N N -0.230 118.465 118.700 -0.007 0.000 2.333 175 N HA -0.055 4.694 4.740 0.015 0.000 0.178 175 N C 1.738 177.245 175.510 -0.006 0.000 1.018 175 N CA 1.323 54.369 53.050 -0.007 0.000 0.882 175 N CB 0.054 38.536 38.487 -0.007 0.000 0.984 175 N HN 0.407 nan 8.380 nan 0.000 0.434 176 S N 0.715 116.411 115.700 -0.006 0.000 2.478 176 S HA 0.038 4.517 4.470 0.015 0.000 0.222 176 S C 1.639 176.236 174.600 -0.005 0.000 1.008 176 S CA 0.361 58.558 58.200 -0.005 0.000 0.928 176 S CB 0.143 63.339 63.200 -0.005 0.000 0.781 176 S HN 0.183 nan 8.310 nan 0.000 0.518 177 K N 0.796 121.193 120.400 -0.005 0.000 2.442 177 K HA 0.077 4.406 4.320 0.015 0.000 0.198 177 K C 0.167 176.765 176.600 -0.004 0.000 1.044 177 K CA 0.917 57.201 56.287 -0.005 0.000 0.948 177 K CB -0.127 32.370 32.500 -0.005 0.000 0.762 177 K HN 0.324 nan 8.250 nan 0.000 0.472 178 A N 1.431 124.248 122.820 -0.004 0.000 2.978 178 A HA 0.274 4.603 4.320 0.015 0.000 0.341 178 A C -1.392 176.190 177.584 -0.004 0.000 1.105 178 A CA -0.707 51.328 52.037 -0.004 0.000 0.819 178 A CB 0.456 19.453 19.000 -0.004 0.000 1.080 178 A HN 0.264 nan 8.150 nan 0.000 0.476 179 D N 2.225 122.623 120.400 -0.004 0.000 2.769 179 D HA 0.276 4.925 4.640 0.015 0.000 0.219 179 D C -2.417 173.881 176.300 -0.003 0.000 1.245 179 D CA -0.754 53.244 54.000 -0.003 0.000 0.801 179 D CB 2.502 43.300 40.800 -0.004 0.000 1.598 179 D HN 0.159 nan 8.370 nan 0.000 0.485 180 P HA 0.004 nan 4.420 nan 0.000 0.236 180 P C 0.599 177.898 177.300 -0.003 0.000 1.177 180 P CA 0.251 63.350 63.100 -0.003 0.000 0.773 180 P CB 0.176 31.875 31.700 -0.002 0.000 0.878 181 S N -0.346 115.352 115.700 -0.003 0.000 2.596 181 S HA 0.271 4.750 4.470 0.015 0.000 0.248 181 S C 0.427 175.026 174.600 -0.003 0.000 1.162 181 S CA -0.654 57.544 58.200 -0.003 0.000 1.185 181 S CB -1.199 61.999 63.200 -0.003 0.000 0.833 181 S HN -0.011 nan 8.310 nan 0.000 0.472 182 L N 1.602 122.823 121.223 -0.003 0.000 2.399 182 L HA 0.603 4.952 4.340 0.015 0.000 0.265 182 L C 0.280 177.149 176.870 -0.003 0.000 1.089 182 L CA -0.692 54.147 54.840 -0.003 0.000 0.802 182 L CB 0.645 42.702 42.059 -0.003 0.000 1.180 182 L HN 0.353 nan 8.230 nan 0.000 0.454 183 N N 0.312 119.011 118.700 -0.003 0.000 2.825 183 N HA 0.265 5.014 4.740 0.015 0.000 0.253 183 N C -2.313 173.196 175.510 -0.002 0.000 1.426 183 N CA -1.108 51.941 53.050 -0.002 0.000 0.851 183 N CB 1.629 40.115 38.487 -0.002 0.000 1.470 183 N HN 0.085 nan 8.380 nan 0.000 0.517 184 P HA -0.086 nan 4.420 nan 0.000 0.219 184 P C 0.830 178.128 177.300 -0.002 0.000 1.146 184 P CA 1.372 64.471 63.100 -0.002 0.000 0.808 184 P CB 0.602 32.301 31.700 -0.002 0.000 0.779 185 E N -0.378 119.821 120.200 -0.002 0.000 2.022 185 E HA -0.097 4.262 4.350 0.015 0.000 0.190 185 E C 2.097 178.696 176.600 -0.003 0.000 0.973 185 E CA 1.000 57.399 56.400 -0.002 0.000 0.816 185 E CB -0.851 28.848 29.700 -0.002 0.000 0.781 185 E HN 0.350 nan 8.360 nan 0.000 0.456 186 Q N 0.529 120.327 119.800 -0.003 0.000 2.173 186 Q HA -0.139 4.210 4.340 0.015 0.000 0.208 186 Q C 2.314 178.311 176.000 -0.004 0.000 0.989 186 Q CA 1.090 56.891 55.803 -0.003 0.000 0.872 186 Q CB -0.231 28.505 28.738 -0.003 0.000 0.909 186 Q HN 0.227 nan 8.270 nan 0.000 0.420 187 L N 0.024 121.245 121.223 -0.003 0.000 2.395 187 L HA -0.093 4.256 4.340 0.015 0.000 0.218 187 L C 2.195 179.063 176.870 -0.003 0.000 1.130 187 L CA 0.600 55.438 54.840 -0.003 0.000 0.826 187 L CB -0.068 41.989 42.059 -0.003 0.000 0.941 187 L HN 0.038 nan 8.230 nan 0.000 0.451 188 K N 0.331 120.729 120.400 -0.003 0.000 2.284 188 K HA 0.015 4.344 4.320 0.015 0.000 0.198 188 K C 1.375 177.973 176.600 -0.003 0.000 1.048 188 K CA 0.668 56.953 56.287 -0.003 0.000 0.987 188 K CB 0.318 32.817 32.500 -0.003 0.000 0.800 188 K HN -0.148 nan 8.250 nan 0.000 0.486 189 K N 1.090 121.488 120.400 -0.004 0.000 2.743 189 K HA 0.091 4.420 4.320 0.015 0.000 0.219 189 K C 0.226 176.823 176.600 -0.005 0.000 1.003 189 K CA 0.414 56.699 56.287 -0.004 0.000 1.156 189 K CB -0.057 32.441 32.500 -0.004 0.000 0.932 189 K HN 0.257 nan 8.250 nan 0.000 0.490 190 L N -1.834 119.386 121.223 -0.005 0.000 3.927 190 L HA 0.072 4.420 4.340 0.015 0.000 0.374 190 L C 1.602 178.468 176.870 -0.005 0.000 1.168 190 L CA -0.007 54.829 54.840 -0.006 0.000 1.318 190 L CB 0.275 42.330 42.059 -0.006 0.000 1.640 190 L HN 0.002 nan 8.230 nan 0.000 0.634 191 Q N 0.654 120.451 119.800 -0.004 0.000 2.036 191 Q HA -0.058 4.291 4.340 0.015 0.000 0.195 191 Q C 0.869 176.867 176.000 -0.004 0.000 0.971 191 Q CA 1.356 57.157 55.803 -0.004 0.000 0.826 191 Q CB 0.266 29.002 28.738 -0.003 0.000 0.896 191 Q HN 0.365 nan 8.270 nan 0.000 0.449 192 D N 0.662 121.060 120.400 -0.003 0.000 2.347 192 D HA -0.057 4.592 4.640 0.015 0.000 0.215 192 D C 1.248 177.546 176.300 -0.003 0.000 0.976 192 D CA 0.657 54.655 54.000 -0.003 0.000 0.884 192 D CB 0.121 40.920 40.800 -0.002 0.000 0.915 192 D HN 0.181 nan 8.370 nan 0.000 0.526 193 K N 0.499 120.896 120.400 -0.005 0.000 2.211 193 K HA 0.034 4.363 4.320 0.015 0.000 0.203 193 K C 1.748 178.344 176.600 -0.007 0.000 1.050 193 K CA 0.430 56.713 56.287 -0.006 0.000 0.945 193 K CB 0.185 32.681 32.500 -0.007 0.000 0.732 193 K HN 0.190 nan 8.250 nan 0.000 0.451 194 I N 1.037 121.603 120.570 -0.006 0.000 3.605 194 I HA -0.105 4.074 4.170 0.015 0.000 0.301 194 I C 0.923 177.037 176.117 -0.005 0.000 1.267 194 I CA 0.587 61.883 61.300 -0.007 0.000 1.236 194 I CB -0.076 37.920 38.000 -0.007 0.000 1.010 194 I HN 0.075 nan 8.210 nan 0.000 0.491 195 E N 0.515 120.713 120.200 -0.003 0.000 2.288 195 E HA 0.063 4.422 4.350 0.015 0.000 0.200 195 E C 1.548 178.148 176.600 0.001 0.000 0.880 195 E CA 0.309 56.709 56.400 -0.000 0.000 0.971 195 E CB 0.092 29.792 29.700 0.000 0.000 0.954 195 E HN -0.033 nan 8.360 nan 0.000 0.489 196 K N 0.102 120.501 120.400 -0.001 0.000 2.616 196 K HA 0.045 4.374 4.320 0.015 0.000 0.192 196 K C 0.807 177.406 176.600 -0.002 0.000 1.031 196 K CA 0.308 56.595 56.287 -0.000 0.000 1.004 196 K CB -0.346 32.153 32.500 -0.002 0.000 0.810 196 K HN 0.217 nan 8.250 nan 0.000 0.497 197 C N -1.204 118.094 119.300 -0.004 0.000 2.485 197 C HA 0.141 4.610 4.460 0.015 0.000 0.445 197 C C 2.421 177.408 174.990 -0.006 0.000 1.404 197 C CA -0.253 58.758 59.018 -0.010 0.000 2.577 197 C CB 0.026 27.755 27.740 -0.018 0.000 2.780 197 C HN 0.283 nan 8.230 nan 0.000 0.574 198 K N 1.567 121.966 120.400 -0.003 0.000 2.057 198 K HA -0.082 4.247 4.320 0.015 0.000 0.207 198 K C 1.832 178.440 176.600 0.014 0.000 1.049 198 K CA 1.684 57.973 56.287 0.003 0.000 0.931 198 K CB -0.275 32.226 32.500 0.002 0.000 0.714 198 K HN 0.551 nan 8.250 nan 0.000 0.440 199 Q N -0.546 119.262 119.800 0.013 0.000 2.425 199 Q HA -0.034 4.315 4.340 0.015 0.000 0.204 199 Q C 0.830 176.844 176.000 0.024 0.000 0.933 199 Q CA 0.724 56.538 55.803 0.018 0.000 0.939 199 Q CB 0.357 29.103 28.738 0.012 0.000 1.044 199 Q HN 0.287 nan 8.270 nan 0.000 0.513 200 D N -0.088 120.325 120.400 0.022 0.000 2.262 200 D HA -0.050 4.599 4.640 0.015 0.000 0.212 200 D C 1.772 178.102 176.300 0.050 0.000 0.964 200 D CA 0.382 54.399 54.000 0.028 0.000 0.875 200 D CB 0.320 41.128 40.800 0.014 0.000 0.996 200 D HN -0.042 nan 8.370 nan 0.000 0.497 201 V N 1.167 121.106 119.914 0.043 0.000 2.392 201 V HA -0.175 3.954 4.120 0.015 0.000 0.249 201 V C 2.671 178.868 176.094 0.172 0.000 1.059 201 V CA 1.242 63.586 62.300 0.073 0.000 1.051 201 V CB -0.412 31.419 31.823 0.013 0.000 0.658 201 V HN 0.288 nan 8.190 nan 0.000 0.455 202 L N -0.237 121.049 121.223 0.106 0.000 2.217 202 L HA -0.104 4.245 4.340 0.015 0.000 0.211 202 L C 2.450 179.365 176.870 0.074 0.000 1.107 202 L CA 1.272 56.167 54.840 0.093 0.000 0.783 202 L CB -0.181 41.912 42.059 0.057 0.000 0.919 202 L HN 0.260 nan 8.230 nan 0.000 0.442 203 K N -0.129 120.313 120.400 0.068 0.000 2.148 203 K HA -0.133 4.196 4.320 0.015 0.000 0.204 203 K C 1.873 178.511 176.600 0.063 0.000 1.050 203 K CA 2.071 58.389 56.287 0.051 0.000 0.942 203 K CB -0.354 32.170 32.500 0.040 0.000 0.724 203 K HN 0.464 nan 8.250 nan 0.000 0.446 204 T N -2.665 111.956 114.554 0.113 0.000 3.044 204 T HA 0.073 4.432 4.350 0.015 0.000 0.255 204 T C 1.753 176.493 174.700 0.067 0.000 1.073 204 T CA 0.371 62.551 62.100 0.133 0.000 1.125 204 T CB -0.138 68.863 68.868 0.223 0.000 0.908 204 T HN 0.205 nan 8.240 nan 0.000 0.480 205 K N 1.340 121.774 120.400 0.057 0.000 2.360 205 K HA -0.109 4.220 4.320 0.015 0.000 0.201 205 K C 1.814 178.368 176.600 -0.076 0.000 1.046 205 K CA 1.289 57.467 56.287 -0.182 0.000 0.940 205 K CB -0.007 32.509 32.500 0.027 0.000 0.748 205 K HN 0.556 nan 8.250 nan 0.000 0.465 206 E N -0.480 119.710 120.200 -0.016 0.000 2.251 206 E HA -0.029 4.330 4.350 0.015 0.000 0.194 206 E C 1.721 178.312 176.600 -0.014 0.000 0.964 206 E CA 0.069 56.460 56.400 -0.014 0.000 0.868 206 E CB 0.316 30.015 29.700 -0.002 0.000 0.828 206 E HN 0.119 nan 8.360 nan 0.000 0.481 207 K N 0.728 121.132 120.400 0.007 0.000 2.026 207 K HA -0.161 4.168 4.320 0.015 0.000 0.208 207 K C 2.060 178.672 176.600 0.021 0.000 1.048 207 K CA 1.165 57.460 56.287 0.013 0.000 0.929 207 K CB -0.575 31.945 32.500 0.034 0.000 0.713 207 K HN 0.158 nan 8.250 nan 0.000 0.439 208 Y N 2.604 122.825 120.300 -0.132 0.000 2.070 208 Y HA -0.184 4.375 4.550 0.015 0.000 0.279 208 Y C 2.072 177.889 175.900 -0.138 0.000 1.134 208 Y CA 1.712 59.717 58.100 -0.159 0.000 1.113 208 Y CB -0.431 37.875 38.460 -0.257 0.000 0.981 208 Y HN 0.158 nan 8.280 nan 0.000 0.487 209 E N 0.160 120.268 120.200 -0.153 0.000 2.273 209 E HA -0.273 4.086 4.350 0.015 0.000 0.198 209 E C 2.113 178.605 176.600 -0.179 0.000 1.002 209 E CA 1.355 57.629 56.400 -0.211 0.000 0.828 209 E CB -0.128 29.515 29.700 -0.095 0.000 0.747 209 E HN 0.465 nan 8.360 nan 0.000 0.491 210 K N 0.776 121.098 120.400 -0.130 0.000 1.975 210 K HA -0.121 4.208 4.320 0.015 0.000 0.210 210 K C 2.389 178.912 176.600 -0.129 0.000 1.041 210 K CA 1.534 57.760 56.287 -0.103 0.000 0.942 210 K CB -0.101 32.359 32.500 -0.067 0.000 0.729 210 K HN 0.080 nan 8.250 nan 0.000 0.439 211 S N 1.304 116.923 115.700 -0.136 0.000 2.420 211 S HA -0.170 4.309 4.470 0.015 0.000 0.237 211 S C 2.074 176.552 174.600 -0.203 0.000 1.023 211 S CA 1.140 59.249 58.200 -0.151 0.000 0.991 211 S CB -0.649 62.469 63.200 -0.136 0.000 0.792 211 S HN 0.337 nan 8.310 nan 0.000 0.488 212 L N 0.896 121.955 121.223 -0.272 0.000 2.093 212 L HA -0.010 4.339 4.340 0.015 0.000 0.208 212 L C 2.878 179.637 176.870 -0.186 0.000 1.085 212 L CA 1.691 56.355 54.840 -0.294 0.000 0.755 212 L CB -0.347 41.453 42.059 -0.431 0.000 0.904 212 L HN 0.383 nan 8.230 nan 0.000 0.435 213 K N -0.365 119.943 120.400 -0.152 0.000 2.361 213 K HA -0.072 4.257 4.320 0.015 0.000 0.196 213 K C 1.509 178.062 176.600 -0.079 0.000 1.039 213 K CA 0.434 56.663 56.287 -0.097 0.000 1.001 213 K CB 0.353 32.804 32.500 -0.080 0.000 0.795 213 K HN 0.140 nan 8.250 nan 0.000 0.495 214 E N 0.658 120.799 120.200 -0.098 0.000 2.511 214 E HA -0.089 4.270 4.350 0.015 0.000 0.196 214 E C 1.293 177.838 176.600 -0.092 0.000 1.066 214 E CA 0.322 56.673 56.400 -0.082 0.000 0.871 214 E CB 0.401 30.047 29.700 -0.088 0.000 0.863 214 E HN 0.249 nan 8.360 nan 0.000 0.520 215 L N -0.027 121.130 121.223 -0.111 0.000 2.445 215 L HA 0.124 4.473 4.340 0.015 0.000 0.207 215 L C 1.479 178.351 176.870 0.003 0.000 1.053 215 L CA 1.042 55.805 54.840 -0.129 0.000 0.841 215 L CB 0.207 42.118 42.059 -0.246 0.000 1.074 215 L HN -0.189 nan 8.230 nan 0.000 0.479 216 D N -0.799 119.601 120.400 0.001 0.000 2.392 216 D HA -0.141 4.508 4.640 0.015 0.000 0.228 216 D C 1.598 177.924 176.300 0.044 0.000 1.003 216 D CA 0.751 54.776 54.000 0.043 0.000 0.917 216 D CB 0.245 41.048 40.800 0.005 0.000 0.890 216 D HN 0.504 nan 8.370 nan 0.000 0.532 217 Q N -1.672 118.150 119.800 0.037 0.000 2.352 217 Q HA 0.235 4.584 4.340 0.015 0.000 0.212 217 Q C 1.577 177.617 176.000 0.066 0.000 0.888 217 Q CA 0.425 56.249 55.803 0.035 0.000 0.934 217 Q CB 1.184 29.929 28.738 0.012 0.000 1.093 217 Q HN 0.248 nan 8.270 nan 0.000 0.523 218 G N -0.364 108.502 108.800 0.110 0.000 3.079 218 G HA2 -0.091 3.878 3.960 0.015 0.000 0.233 218 G HA3 -0.091 3.878 3.960 0.015 0.000 0.233 218 G C 1.104 176.171 174.900 0.278 0.000 1.062 218 G CA 0.440 45.642 45.100 0.169 0.000 0.809 218 G HN 0.199 nan 8.290 nan 0.000 0.535 219 T N 2.180 116.905 114.554 0.286 0.000 2.720 219 T HA -0.063 4.296 4.350 0.015 0.000 0.268 219 T C 0.845 175.605 174.700 0.100 0.000 1.037 219 T CA 1.921 64.190 62.100 0.283 0.000 1.144 219 T CB -0.597 68.413 68.868 0.237 0.000 0.864 219 T HN 0.275 nan 8.240 nan 0.000 0.444 220 P HA -0.069 nan 4.420 nan 0.000 0.217 220 P C 1.553 178.870 177.300 0.029 0.000 1.151 220 P CA 1.238 64.340 63.100 0.002 0.000 0.828 220 P CB -0.099 31.606 31.700 0.008 0.000 0.788 221 Q N -0.478 119.373 119.800 0.086 0.000 2.084 221 Q HA -0.137 4.212 4.340 0.015 0.000 0.202 221 Q C 1.260 177.343 176.000 0.138 0.000 0.978 221 Q CA 0.878 56.743 55.803 0.103 0.000 0.844 221 Q CB -1.249 27.563 28.738 0.123 0.000 0.898 221 Q HN 0.228 nan 8.270 nan 0.000 0.426 228 Q N 2.294 122.147 119.800 0.089 0.000 1.927 228 Q HA -0.104 4.245 4.340 0.015 0.000 0.210 228 Q C 2.114 178.099 176.000 -0.025 0.000 1.001 228 Q CA 3.006 58.823 55.803 0.024 0.000 0.862 228 Q CB -0.720 28.017 28.738 -0.002 0.000 0.934 228 Q HN 0.113 nan 8.270 nan 0.000 0.420 229 V N 0.535 120.383 119.914 -0.110 0.000 2.282 229 V HA -0.258 3.871 4.120 0.015 0.000 0.249 229 V C 2.184 178.132 176.094 -0.244 0.000 1.057 229 V CA 2.147 64.236 62.300 -0.351 0.000 1.032 229 V CB -0.905 30.408 31.823 -0.850 0.000 0.645 229 V HN 0.467 nan 8.190 nan 0.000 0.447 230 F N 1.409 121.310 119.950 -0.083 0.000 2.069 230 F HA -0.237 4.299 4.527 0.015 0.000 0.298 230 F C 2.518 178.320 175.800 0.003 0.000 1.113 230 F CA 2.342 60.393 58.000 0.085 0.000 1.214 230 F CB -0.396 38.664 39.000 0.101 0.000 0.978 230 F HN 0.222 nan 8.300 nan 0.000 0.474 231 E N 0.435 120.681 120.200 0.076 0.000 2.130 231 E HA -0.316 4.043 4.350 0.015 0.000 0.196 231 E C 2.210 178.743 176.600 -0.111 0.000 0.998 231 E CA 1.918 58.307 56.400 -0.019 0.000 0.806 231 E CB -0.632 29.096 29.700 0.045 0.000 0.738 231 E HN 0.648 nan 8.360 nan 0.000 0.459 232 Q N -0.827 118.905 119.800 -0.112 0.000 2.135 232 Q HA -0.179 4.170 4.340 0.015 0.000 0.204 232 Q C 2.082 178.005 176.000 -0.129 0.000 0.981 232 Q CA 1.956 57.688 55.803 -0.119 0.000 0.856 232 Q CB -0.232 28.414 28.738 -0.153 0.000 0.902 232 Q HN 0.478 nan 8.270 nan 0.000 0.425 233 C N 0.596 119.771 119.300 -0.209 0.000 2.457 233 C HA -0.038 4.431 4.460 0.015 0.000 0.278 233 C C 2.553 177.442 174.990 -0.169 0.000 1.309 233 C CA 0.199 59.112 59.018 -0.174 0.000 1.735 233 C CB -0.630 26.984 27.740 -0.210 0.000 1.992 233 C HN 0.570 nan 8.230 nan 0.000 0.493 234 Q N 0.832 120.428 119.800 -0.339 0.000 2.124 234 Q HA -0.197 4.152 4.340 0.015 0.000 0.202 234 Q C 2.118 178.065 176.000 -0.088 0.000 0.977 234 Q CA 1.478 57.135 55.803 -0.244 0.000 0.850 234 Q CB -0.483 28.104 28.738 -0.252 0.000 0.901 234 Q HN 0.743 nan 8.270 nan 0.000 0.429 235 Q N -0.527 119.241 119.800 -0.054 0.000 2.084 235 Q HA -0.146 4.203 4.340 0.015 0.000 0.202 235 Q C 1.875 177.902 176.000 0.044 0.000 0.978 235 Q CA 1.184 56.984 55.803 -0.004 0.000 0.844 235 Q CB -0.210 28.529 28.738 0.002 0.000 0.898 235 Q HN 0.257 nan 8.270 nan 0.000 0.426 236 F N 1.707 121.604 119.950 -0.088 0.000 2.113 236 F HA -0.210 4.326 4.527 0.015 0.000 0.297 236 F C 2.284 178.070 175.800 -0.023 0.000 1.103 236 F CA 1.818 59.776 58.000 -0.069 0.000 1.248 236 F CB -0.070 38.871 39.000 -0.099 0.000 0.999 236 F HN 0.002 nan 8.300 nan 0.000 0.475 237 E N 0.593 120.810 120.200 0.029 0.000 2.077 237 E HA -0.255 4.104 4.350 0.015 0.000 0.193 237 E C 2.180 178.714 176.600 -0.111 0.000 0.989 237 E CA 1.767 58.132 56.400 -0.058 0.000 0.800 237 E CB -0.510 29.174 29.700 -0.026 0.000 0.746 237 E HN 0.593 nan 8.360 nan 0.000 0.452 238 E N 0.248 120.402 120.200 -0.076 0.000 2.070 238 E HA -0.270 4.089 4.350 0.015 0.000 0.197 238 E C 1.877 178.441 176.600 -0.060 0.000 1.004 238 E CA 1.501 57.863 56.400 -0.063 0.000 0.805 238 E CB -0.018 29.660 29.700 -0.037 0.000 0.744 238 E HN 0.217 nan 8.360 nan 0.000 0.451 239 K N 0.079 120.444 120.400 -0.059 0.000 2.063 239 K HA -0.206 4.123 4.320 0.015 0.000 0.208 239 K C 2.412 179.016 176.600 0.007 0.000 1.048 239 K CA 1.337 57.630 56.287 0.009 0.000 0.928 239 K CB -0.205 32.310 32.500 0.025 0.000 0.713 239 K HN 0.069 nan 8.250 nan 0.000 0.442 240 R N 1.241 121.677 120.500 -0.107 0.000 2.057 240 R HA -0.053 4.296 4.340 0.015 0.000 0.229 240 R C 2.361 178.498 176.300 -0.273 0.000 1.136 240 R CA 0.958 56.873 56.100 -0.308 0.000 0.952 240 R CB -0.255 29.871 30.300 -0.291 0.000 0.848 240 R HN 0.105 nan 8.270 nan 0.000 0.430 241 L N 0.385 121.460 121.223 -0.246 0.000 2.043 241 L HA -0.241 4.108 4.340 0.015 0.000 0.212 241 L C 2.764 179.589 176.870 -0.075 0.000 1.075 241 L CA 1.691 56.414 54.840 -0.196 0.000 0.752 241 L CB -0.420 41.555 42.059 -0.139 0.000 0.891 241 L HN 0.270 nan 8.230 nan 0.000 0.432 242 R N -1.072 119.398 120.500 -0.050 0.000 2.090 242 R HA -0.157 4.192 4.340 0.015 0.000 0.228 242 R C 2.271 178.556 176.300 -0.025 0.000 1.110 242 R CA 1.385 57.471 56.100 -0.023 0.000 0.973 242 R CB -0.376 29.922 30.300 -0.003 0.000 0.869 242 R HN 0.224 nan 8.270 nan 0.000 0.440 243 F N 0.552 120.393 119.950 -0.181 0.000 2.216 243 F HA -0.153 4.382 4.527 0.014 0.000 0.300 243 F C 1.636 177.335 175.800 -0.168 0.000 1.085 243 F CA 1.137 58.969 58.000 -0.281 0.000 1.326 243 F CB -0.130 38.413 39.000 -0.761 0.000 1.027 243 F HN -0.149 nan 8.300 nan 0.000 0.497 244 F N 0.852 120.561 119.950 -0.402 0.000 2.134 244 F HA -0.087 4.449 4.527 0.015 0.000 0.299 244 F C 2.753 178.351 175.800 -0.337 0.000 1.097 244 F CA 1.713 59.488 58.000 -0.375 0.000 1.264 244 F CB -0.990 37.887 39.000 -0.206 0.000 1.001 244 F HN -0.089 nan 8.300 nan 0.000 0.479 245 R N 0.394 120.852 120.500 -0.070 0.000 2.081 245 R HA -0.195 4.154 4.340 0.015 0.000 0.235 245 R C 2.276 178.465 176.300 -0.185 0.000 1.131 245 R CA 1.830 57.868 56.100 -0.104 0.000 0.960 245 R CB -0.412 29.848 30.300 -0.067 0.000 0.856 245 R HN 0.358 nan 8.270 nan 0.000 0.436 246 E N -0.282 119.772 120.200 -0.243 0.000 2.077 246 E HA -0.161 4.198 4.350 0.015 0.000 0.193 246 E C 1.816 178.209 176.600 -0.346 0.000 0.989 246 E CA 1.591 57.834 56.400 -0.262 0.000 0.800 246 E CB 0.139 29.687 29.700 -0.252 0.000 0.746 246 E HN 0.236 nan 8.360 nan 0.000 0.452 247 V N 1.481 121.069 119.914 -0.543 0.000 2.295 247 V HA -0.269 3.860 4.120 0.015 0.000 0.246 247 V C 2.511 178.399 176.094 -0.343 0.000 1.049 247 V CA 1.538 63.523 62.300 -0.526 0.000 1.024 247 V CB -0.523 30.829 31.823 -0.786 0.000 0.648 247 V HN 0.341 nan 8.190 nan 0.000 0.447 248 L N -0.716 120.320 121.223 -0.312 0.000 2.131 248 L HA -0.180 4.169 4.340 0.015 0.000 0.210 248 L C 2.412 179.173 176.870 -0.180 0.000 1.092 248 L CA 1.367 56.079 54.840 -0.215 0.000 0.759 248 L CB -0.546 41.413 42.059 -0.167 0.000 0.903 248 L HN 0.312 nan 8.230 nan 0.000 0.435 249 L N -0.463 120.649 121.223 -0.185 0.000 2.141 249 L HA -0.183 4.166 4.340 0.015 0.000 0.209 249 L C 2.442 179.184 176.870 -0.212 0.000 1.094 249 L CA 1.173 55.914 54.840 -0.165 0.000 0.763 249 L CB -0.297 41.677 42.059 -0.143 0.000 0.908 249 L HN 0.330 nan 8.230 nan 0.000 0.437 250 E N -0.895 119.146 120.200 -0.264 0.000 2.170 250 E HA -0.118 4.241 4.350 0.015 0.000 0.191 250 E C 2.244 178.508 176.600 -0.559 0.000 0.981 250 E CA 0.700 56.853 56.400 -0.412 0.000 0.830 250 E CB 0.082 29.587 29.700 -0.324 0.000 0.775 250 E HN 0.245 nan 8.360 nan 0.000 0.470 251 V N 1.891 121.648 119.914 -0.262 0.000 2.427 251 V HA -0.231 3.898 4.120 0.015 0.000 0.248 251 V C 2.502 178.537 176.094 -0.097 0.000 1.051 251 V CA 1.522 63.765 62.300 -0.094 0.000 1.048 251 V CB -0.361 31.426 31.823 -0.060 0.000 0.666 251 V HN 0.280 nan 8.190 nan 0.000 0.456 252 Q N 0.920 120.639 119.800 -0.136 0.000 2.030 252 Q HA -0.265 4.084 4.340 0.015 0.000 0.204 252 Q C 2.292 178.232 176.000 -0.100 0.000 0.986 252 Q CA 2.007 57.750 55.803 -0.100 0.000 0.843 252 Q CB -0.230 28.448 28.738 -0.101 0.000 0.904 252 Q HN 0.548 nan 8.270 nan 0.000 0.420 253 K N -1.000 119.301 120.400 -0.165 0.000 2.280 253 K HA -0.141 4.188 4.320 0.015 0.000 0.202 253 K C 1.949 178.510 176.600 -0.066 0.000 1.047 253 K CA 1.119 57.323 56.287 -0.138 0.000 0.942 253 K CB -0.058 32.330 32.500 -0.187 0.000 0.739 253 K HN 0.464 nan 8.250 nan 0.000 0.457 254 H N -0.456 118.581 119.070 -0.056 0.000 2.395 254 H HA -0.004 4.561 4.556 0.015 0.000 0.299 254 H C 1.833 177.120 175.328 -0.067 0.000 1.070 254 H CA 0.797 56.811 56.048 -0.057 0.000 1.356 254 H CB 0.252 29.983 29.762 -0.052 0.000 1.401 254 H HN 0.047 nan 8.280 nan 0.000 0.524 255 L N 0.407 121.665 121.223 0.059 0.000 2.313 255 L HA -0.061 4.288 4.340 0.015 0.000 0.214 255 L C 0.578 177.424 176.870 -0.040 0.000 1.119 255 L CA 0.126 54.965 54.840 -0.002 0.000 0.809 255 L CB 0.002 42.058 42.059 -0.005 0.000 0.933 255 L HN 0.199 nan 8.230 nan 0.000 0.449 256 D N 0.870 121.249 120.400 -0.035 0.000 2.385 256 D HA 0.020 4.669 4.640 0.015 0.000 0.260 256 D C 0.887 177.150 176.300 -0.062 0.000 1.326 256 D CA 0.366 54.340 54.000 -0.044 0.000 1.023 256 D CB 0.350 41.129 40.800 -0.035 0.000 1.083 256 D HN 0.131 nan 8.370 nan 0.000 0.517 257 L N 2.244 123.403 121.223 -0.107 0.000 2.592 257 L HA 0.006 4.355 4.340 0.015 0.000 0.227 257 L C 2.245 179.082 176.870 -0.054 0.000 1.127 257 L CA 0.168 54.909 54.840 -0.166 0.000 0.884 257 L CB -0.166 41.653 42.059 -0.400 0.000 1.065 257 L HN 0.326 nan 8.230 nan 0.000 0.457 258 S N 0.358 116.053 115.700 -0.008 0.000 2.507 258 S HA -0.114 4.365 4.470 0.015 0.000 0.235 258 S C 1.451 176.089 174.600 0.063 0.000 0.988 258 S CA 1.069 59.302 58.200 0.054 0.000 0.944 258 S CB -0.306 62.909 63.200 0.025 0.000 0.762 258 S HN 0.674 nan 8.310 nan 0.000 0.526 259 N N 0.376 119.101 118.700 0.042 0.000 2.171 259 N HA 0.074 4.823 4.740 0.015 0.000 0.212 259 N C -0.351 175.188 175.510 0.050 0.000 1.184 259 N CA -0.113 52.961 53.050 0.039 0.000 0.888 259 N CB 0.077 38.575 38.487 0.017 0.000 1.038 259 N HN 0.267 nan 8.380 nan 0.000 0.517 260 V N 2.291 122.243 119.914 0.063 0.000 2.425 260 V HA 0.182 4.311 4.120 0.015 0.000 0.276 260 V C 1.825 177.979 176.094 0.100 0.000 1.017 260 V CA 0.157 62.498 62.300 0.069 0.000 1.062 260 V CB 0.140 31.994 31.823 0.052 0.000 0.997 260 V HN 0.391 nan 8.190 nan 0.000 0.476 261 A N 5.081 127.941 122.820 0.067 0.000 1.940 261 A HA -0.103 4.226 4.320 0.015 0.000 0.219 261 A C 2.318 179.940 177.584 0.063 0.000 1.176 261 A CA 1.945 54.017 52.037 0.059 0.000 0.631 261 A CB -0.882 18.147 19.000 0.050 0.000 0.814 261 A HN 0.971 nan 8.150 nan 0.000 0.446 262 G N -1.951 106.892 108.800 0.072 0.000 2.450 262 G HA2 -0.297 3.672 3.960 0.015 0.000 0.220 262 G HA3 -0.297 3.672 3.960 0.015 0.000 0.220 262 G C 1.521 176.492 174.900 0.119 0.000 1.130 262 G CA 1.173 46.316 45.100 0.071 0.000 0.760 262 G HN 0.676 nan 8.290 nan 0.000 0.557 263 Y N 1.374 121.675 120.300 0.003 0.000 2.145 263 Y HA -0.124 4.435 4.550 0.015 0.000 0.286 263 Y C 2.904 178.846 175.900 0.069 0.000 1.145 263 Y CA 1.692 59.817 58.100 0.041 0.000 1.148 263 Y CB 0.057 38.547 38.460 0.051 0.000 0.981 263 Y HN 0.169 nan 8.280 nan 0.000 0.507 264 K N 0.273 120.630 120.400 -0.071 0.000 2.097 264 K HA -0.166 4.163 4.320 0.015 0.000 0.206 264 K C 2.292 178.688 176.600 -0.341 0.000 1.049 264 K CA 1.023 57.146 56.287 -0.274 0.000 0.933 264 K CB -0.360 31.969 32.500 -0.285 0.000 0.717 264 K HN 0.375 nan 8.250 nan 0.000 0.442 265 A N 1.845 124.578 122.820 -0.146 0.000 1.917 265 A HA -0.202 4.127 4.320 0.015 0.000 0.219 265 A C 2.165 179.687 177.584 -0.102 0.000 1.182 265 A CA 1.473 53.479 52.037 -0.052 0.000 0.633 265 A CB -0.744 18.264 19.000 0.013 0.000 0.819 265 A HN 0.201 nan 8.150 nan 0.000 0.448 266 I N -1.897 118.569 120.570 -0.173 0.000 2.087 266 I HA -0.365 3.814 4.170 0.015 0.000 0.240 266 I C 2.439 178.273 176.117 -0.473 0.000 1.054 266 I CA 2.068 63.169 61.300 -0.331 0.000 1.311 266 I CB -0.549 37.180 38.000 -0.451 0.000 1.024 266 I HN 0.464 nan 8.210 nan 0.000 0.402 267 Y N -0.431 119.739 120.300 -0.216 0.000 2.293 267 Y HA -0.207 4.351 4.550 0.013 0.000 0.291 267 Y C 2.560 178.408 175.900 -0.087 0.000 1.137 267 Y CA 1.481 59.467 58.100 -0.191 0.000 1.202 267 Y CB -0.803 37.503 38.460 -0.256 0.000 0.990 267 Y HN 0.239 nan 8.280 nan 0.000 0.537 268 H N -0.559 118.516 119.070 0.008 0.000 2.353 268 H HA -0.169 4.396 4.556 0.016 0.000 0.300 268 H C 1.496 176.796 175.328 -0.046 0.000 1.090 268 H CA 1.034 57.075 56.048 -0.011 0.000 1.327 268 H CB 0.078 29.833 29.762 -0.012 0.000 1.383 268 H HN 0.289 nan 8.280 nan 0.000 0.508 269 D N 0.668 121.099 120.400 0.052 0.000 2.097 269 D HA -0.147 4.502 4.640 0.015 0.000 0.195 269 D C 2.281 178.534 176.300 -0.078 0.000 0.989 269 D CA 0.432 54.417 54.000 -0.024 0.000 0.827 269 D CB -0.469 40.296 40.800 -0.058 0.000 0.966 269 D HN 0.258 nan 8.370 nan 0.000 0.456 270 L N 0.805 121.938 121.223 -0.150 0.000 1.978 270 L HA -0.297 4.052 4.340 0.015 0.000 0.218 270 L C 2.444 179.220 176.870 -0.156 0.000 1.075 270 L CA 1.983 56.679 54.840 -0.240 0.000 0.767 270 L CB -0.310 41.552 42.059 -0.329 0.000 0.890 270 L HN 0.074 nan 8.230 nan 0.000 0.434 271 E N -0.475 119.690 120.200 -0.058 0.000 2.048 271 E HA -0.348 4.011 4.350 0.015 0.000 0.202 271 E C 2.069 178.660 176.600 -0.016 0.000 1.021 271 E CA 2.182 58.576 56.400 -0.011 0.000 0.825 271 E CB -0.260 29.465 29.700 0.042 0.000 0.756 271 E HN 0.526 nan 8.360 nan 0.000 0.454 272 Q N -0.048 119.745 119.800 -0.012 0.000 2.118 272 Q HA -0.221 4.128 4.340 0.015 0.000 0.211 272 Q C 2.526 178.516 176.000 -0.017 0.000 0.998 272 Q CA 2.085 57.881 55.803 -0.013 0.000 0.872 272 Q CB -0.187 28.543 28.738 -0.014 0.000 0.925 272 Q HN 0.275 nan 8.270 nan 0.000 0.414 273 S N 0.737 116.415 115.700 -0.037 0.000 2.353 273 S HA -0.150 4.329 4.470 0.015 0.000 0.222 273 S C 1.963 176.559 174.600 -0.008 0.000 1.035 273 S CA 1.193 59.374 58.200 -0.030 0.000 1.025 273 S CB -0.317 62.847 63.200 -0.061 0.000 0.902 273 S HN 0.305 nan 8.310 nan 0.000 0.440 274 I N 1.270 121.830 120.570 -0.016 0.000 2.335 274 I HA -0.230 3.949 4.170 0.015 0.000 0.251 274 I C 2.597 178.732 176.117 0.031 0.000 1.129 274 I CA 1.243 62.562 61.300 0.033 0.000 1.402 274 I CB -0.347 37.683 38.000 0.050 0.000 1.069 274 I HN 0.196 nan 8.210 nan 0.000 0.424 275 R N 0.674 121.184 120.500 0.016 0.000 2.119 275 R HA 0.016 4.365 4.340 0.015 0.000 0.222 275 R C 2.400 178.710 176.300 0.016 0.000 1.088 275 R CA 1.069 57.179 56.100 0.016 0.000 0.984 275 R CB -0.331 29.975 30.300 0.009 0.000 0.884 275 R HN 0.322 nan 8.270 nan 0.000 0.447 276 A N 1.749 124.578 122.820 0.014 0.000 2.131 276 A HA -0.010 4.319 4.320 0.015 0.000 0.220 276 A C 1.207 178.805 177.584 0.023 0.000 1.158 276 A CA 0.940 52.986 52.037 0.016 0.000 0.665 276 A CB -0.340 18.667 19.000 0.012 0.000 0.795 276 A HN 0.325 nan 8.150 nan 0.000 0.460 277 A N 0.863 123.699 122.820 0.027 0.000 2.513 277 A HA 0.301 4.630 4.320 0.015 0.000 0.274 277 A C -0.097 177.504 177.584 0.028 0.000 1.115 277 A CA 0.219 52.274 52.037 0.030 0.000 0.792 277 A CB -0.206 18.813 19.000 0.031 0.000 1.053 277 A HN 0.305 nan 8.150 nan 0.000 0.515 278 D N 2.986 123.408 120.400 0.036 0.000 2.453 278 D HA 0.523 5.172 4.640 0.015 0.000 0.238 278 D C 0.993 177.326 176.300 0.056 0.000 1.088 278 D CA 0.317 54.343 54.000 0.044 0.000 0.854 278 D CB 1.459 42.289 40.800 0.050 0.000 1.076 278 D HN 0.418 nan 8.370 nan 0.000 0.533 279 A N 3.519 126.367 122.820 0.047 0.000 1.845 279 A HA -0.130 4.199 4.320 0.015 0.000 0.215 279 A C 2.245 179.884 177.584 0.092 0.000 1.195 279 A CA 1.369 53.439 52.037 0.055 0.000 0.616 279 A CB -0.733 18.287 19.000 0.034 0.000 0.832 279 A HN 0.483 nan 8.150 nan 0.000 0.443 280 V N 0.693 120.656 119.914 0.081 0.000 2.222 280 V HA -0.352 3.777 4.120 0.015 0.000 0.252 280 V C 2.639 178.814 176.094 0.135 0.000 1.060 280 V CA 2.538 64.897 62.300 0.098 0.000 1.027 280 V CB -0.919 30.948 31.823 0.075 0.000 0.644 280 V HN 0.608 nan 8.190 nan 0.000 0.448 281 E N -0.202 120.073 120.200 0.126 0.000 2.114 281 E HA -0.270 4.089 4.350 0.015 0.000 0.199 281 E C 1.938 178.682 176.600 0.240 0.000 1.008 281 E CA 1.744 58.237 56.400 0.156 0.000 0.810 281 E CB -0.630 29.142 29.700 0.120 0.000 0.739 281 E HN 0.647 nan 8.360 nan 0.000 0.456 282 D N 0.217 120.763 120.400 0.244 0.000 2.178 282 D HA -0.065 4.584 4.640 0.015 0.000 0.202 282 D C 2.146 178.760 176.300 0.523 0.000 0.974 282 D CA 0.495 54.729 54.000 0.390 0.000 0.841 282 D CB -0.128 40.839 40.800 0.278 0.000 0.953 282 D HN 0.181 nan 8.370 nan 0.000 0.478 283 L N 0.074 121.505 121.223 0.346 0.000 2.131 283 L HA 0.004 4.353 4.340 0.015 0.000 0.206 283 L C 2.475 179.530 176.870 0.309 0.000 1.087 283 L CA 0.658 55.691 54.840 0.323 0.000 0.767 283 L CB -0.164 42.012 42.059 0.195 0.000 0.917 283 L HN -0.081 nan 8.230 nan 0.000 0.441 284 R N -0.782 119.869 120.500 0.253 0.000 2.096 284 R HA -0.221 4.128 4.340 0.015 0.000 0.235 284 R C 2.083 178.505 176.300 0.203 0.000 1.127 284 R CA 1.863 58.077 56.100 0.189 0.000 0.968 284 R CB -0.478 29.916 30.300 0.157 0.000 0.861 284 R HN 0.391 nan 8.270 nan 0.000 0.440 285 W N 0.927 122.305 121.300 0.130 0.000 2.354 285 W HA -0.223 4.447 4.660 0.016 0.000 0.315 285 W C 1.879 178.439 176.519 0.068 0.000 1.206 285 W CA 1.262 58.659 57.345 0.086 0.000 1.290 285 W CB -0.622 28.901 29.460 0.105 0.000 1.152 285 W HN -0.027 nan 8.180 nan 0.000 0.489 286 F N 1.375 121.375 119.950 0.082 0.000 2.161 286 F HA -0.183 4.353 4.527 0.015 0.000 0.300 286 F C 2.717 178.418 175.800 -0.165 0.000 1.089 286 F CA 2.481 60.407 58.000 -0.122 0.000 1.282 286 F CB -0.614 38.467 39.000 0.134 0.000 1.010 286 F HN -0.146 nan 8.300 nan 0.000 0.485 287 R N 0.054 120.578 120.500 0.040 0.000 2.075 287 R HA -0.110 4.239 4.340 0.015 0.000 0.232 287 R C 2.227 178.407 176.300 -0.199 0.000 1.126 287 R CA 1.260 57.343 56.100 -0.028 0.000 0.963 287 R CB -0.499 29.834 30.300 0.055 0.000 0.858 287 R HN 0.317 nan 8.270 nan 0.000 0.435 288 A N 0.171 122.833 122.820 -0.263 0.000 2.067 288 A HA -0.045 4.284 4.320 0.015 0.000 0.217 288 A C 1.200 178.488 177.584 -0.493 0.000 1.156 288 A CA 1.245 53.096 52.037 -0.310 0.000 0.683 288 A CB -0.078 18.782 19.000 -0.233 0.000 0.808 288 A HN 0.437 nan 8.150 nan 0.000 0.455 289 N N -1.811 116.404 118.700 -0.809 0.000 2.227 289 N HA 0.123 4.872 4.740 0.015 0.000 0.196 289 N C 0.636 175.410 175.510 -1.227 0.000 1.142 289 N CA 0.355 52.783 53.050 -1.037 0.000 0.887 289 N CB 0.417 38.004 38.487 -1.501 0.000 1.022 289 N HN 0.517 nan 8.380 nan 0.000 0.500 290 H N -2.044 116.503 119.070 -0.872 0.000 3.650 290 H HA 0.383 4.949 4.556 0.015 0.000 0.260 290 H C 0.572 175.535 175.328 -0.608 0.000 1.194 290 H CA 0.062 55.597 56.048 -0.854 0.000 1.135 290 H CB 0.942 29.813 29.762 -1.486 0.000 1.612 290 H HN 0.100 nan 8.280 nan 0.000 0.703 291 G N 0.869 109.451 108.800 -0.364 0.000 3.107 291 G HA2 0.288 4.257 3.960 0.015 0.000 0.232 291 G HA3 0.288 4.257 3.960 0.015 0.000 0.232 291 G C -1.523 173.318 174.900 -0.099 0.000 1.339 291 G CA -1.048 43.971 45.100 -0.137 0.000 1.033 291 G HN -0.168 nan 8.290 nan 0.000 0.567 292 P HA 0.054 nan 4.420 nan 0.000 0.220 292 P C 1.229 178.515 177.300 -0.023 0.000 1.144 292 P CA 1.176 64.274 63.100 -0.002 0.000 0.800 292 P CB -0.050 31.672 31.700 0.036 0.000 0.772 298 W N 2.780 124.069 121.300 -0.019 0.000 2.089 298 W HA 0.246 4.915 4.660 0.015 0.000 0.355 298 W C -0.789 175.722 176.519 -0.013 0.000 1.305 298 W CA -0.351 56.985 57.345 -0.015 0.000 1.281 298 W CB -0.399 29.052 29.460 -0.014 0.000 1.183 298 W HN 0.269 nan 8.180 nan 0.000 0.604 299 P HA 0.000 nan 4.420 nan 0.000 0.216 299 P CA 0.000 63.177 63.100 0.128 0.000 0.800 299 P CB 0.000 31.766 31.700 0.109 0.000 0.726