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 2bs4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MTNESILESY SGVTPERKKS RMPAKLDWWQ SATGLFLGLF MIGHMFFVST DATA SEQUENCE ILLGDNVMLW VTKKFELDFI FEGGKPIVVS FLAAFVFAVF IAHAFLAMRK DATA SEQUENCE FPINYRQYLT FKTHKDLMRH GDTTLWWIQA MTGFAMFFLG SVHLYIMMTQ DATA SEQUENCE PQTIGPVSSS FRMVSEWMWP LYLVLLFAVI LHGSVGLYRL AVKWGWFDGE DATA SEQUENCE TPDKTRANLK KLKTLMSAFL IVLGLLTFGA YVKKGLEQTD PNIDYKYFDY DATA SEQUENCE KRTHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 T N -1.786 112.774 114.554 0.010 0.000 2.952 2 T HA 0.508 4.858 4.350 -0.001 0.000 0.286 2 T C 0.570 175.270 174.700 0.001 0.000 1.024 2 T CA -0.670 61.432 62.100 0.004 0.000 1.029 2 T CB 1.250 70.121 68.868 0.006 0.000 1.094 2 T HN 0.713 nan 8.240 nan 0.000 0.515 3 N N 1.412 120.108 118.700 -0.007 0.000 2.061 3 N HA -0.159 4.581 4.740 -0.001 0.000 0.193 3 N C 1.883 177.391 175.510 -0.004 0.000 1.030 3 N CA 1.717 54.758 53.050 -0.015 0.000 0.856 3 N CB -0.259 38.218 38.487 -0.017 0.000 1.023 3 N HN 0.806 nan 8.380 nan 0.000 0.424 4 E N 0.998 121.201 120.200 0.005 0.000 2.085 4 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 4 E C 1.881 178.498 176.600 0.028 0.000 0.994 4 E CA 1.480 57.889 56.400 0.015 0.000 0.801 4 E CB -0.795 28.914 29.700 0.015 0.000 0.743 4 E HN 0.458 nan 8.360 nan 0.000 0.453 5 S N 0.779 116.496 115.700 0.029 0.000 2.428 5 S HA -0.049 4.421 4.470 -0.001 0.000 0.230 5 S C 2.072 176.713 174.600 0.069 0.000 1.014 5 S CA 0.459 58.686 58.200 0.045 0.000 0.957 5 S CB -0.212 63.011 63.200 0.040 0.000 0.784 5 S HN 0.103 nan 8.310 nan 0.000 0.499 6 I N 1.884 122.483 120.570 0.047 0.000 2.233 6 I HA -0.028 4.142 4.170 -0.001 0.000 0.243 6 I C 2.491 178.658 176.117 0.083 0.000 1.093 6 I CA 0.962 62.291 61.300 0.048 0.000 1.380 6 I CB -1.315 36.645 38.000 -0.067 0.000 1.067 6 I HN 0.342 nan 8.210 nan 0.000 0.413 7 L N 0.326 121.571 121.223 0.037 0.000 2.046 7 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 7 L C 2.582 179.508 176.870 0.093 0.000 1.077 7 L CA 1.493 56.364 54.840 0.051 0.000 0.747 7 L CB -0.592 41.481 42.059 0.023 0.000 0.896 7 L HN 0.311 nan 8.230 nan 0.000 0.432 8 E N -0.170 120.077 120.200 0.079 0.000 2.072 8 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 8 E C 2.297 178.953 176.600 0.093 0.000 0.985 8 E CA 1.346 57.790 56.400 0.073 0.000 0.801 8 E CB 0.131 29.864 29.700 0.055 0.000 0.750 8 E HN 0.327 nan 8.360 nan 0.000 0.452 9 S N -0.403 115.376 115.700 0.132 0.000 2.359 9 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 9 S C 1.608 176.266 174.600 0.096 0.000 1.035 9 S CA 1.260 59.535 58.200 0.124 0.000 1.018 9 S CB -0.297 63.021 63.200 0.197 0.000 0.876 9 S HN 0.382 nan 8.310 nan 0.000 0.448 10 Y N 1.292 121.597 120.300 0.007 0.000 2.475 10 Y HA 0.055 4.606 4.550 0.000 0.000 0.289 10 Y C 2.745 178.649 175.900 0.006 0.000 1.121 10 Y CA 0.751 58.854 58.100 0.006 0.000 1.257 10 Y CB -0.201 38.263 38.460 0.005 0.000 1.026 10 Y HN 0.369 nan 8.280 nan 0.000 0.555 11 S N -2.358 113.430 115.700 0.146 0.000 2.502 11 S HA 0.338 4.807 4.470 -0.001 0.000 0.215 11 S C 1.910 176.538 174.600 0.048 0.000 1.009 11 S CA 0.463 58.713 58.200 0.084 0.000 0.908 11 S CB 0.242 63.484 63.200 0.070 0.000 0.801 11 S HN 0.485 nan 8.310 nan 0.000 0.505 12 G N 0.722 109.548 108.800 0.043 0.000 2.199 12 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.254 12 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.254 12 G C 0.212 175.128 174.900 0.027 0.000 0.982 12 G CA 0.507 45.621 45.100 0.024 0.000 0.632 12 G HN 1.636 nan 8.290 nan 0.000 0.529 13 V N -2.474 117.460 119.914 0.034 0.000 3.167 13 V HA 0.953 5.073 4.120 -0.001 0.000 0.310 13 V C 0.635 176.749 176.094 0.033 0.000 1.207 13 V CA 0.089 62.407 62.300 0.030 0.000 1.059 13 V CB 1.213 33.051 31.823 0.025 0.000 1.079 13 V HN 1.231 nan 8.190 nan 0.000 0.446 14 T N -2.039 112.532 114.554 0.028 0.000 2.754 14 T HA 0.437 4.787 4.350 -0.001 0.000 0.286 14 T C -1.774 172.941 174.700 0.024 0.000 0.997 14 T CA -1.081 61.036 62.100 0.027 0.000 0.982 14 T CB 0.794 69.676 68.868 0.024 0.000 1.027 14 T HN 0.603 nan 8.240 nan 0.000 0.529 15 P HA 0.006 nan 4.420 nan 0.000 0.225 15 P C 0.725 178.033 177.300 0.014 0.000 1.148 15 P CA 0.880 63.990 63.100 0.016 0.000 0.779 15 P CB -0.014 31.694 31.700 0.013 0.000 0.780 16 E N -1.142 119.067 120.200 0.014 0.000 2.465 16 E HA 0.111 4.461 4.350 -0.001 0.000 0.191 16 E C 0.160 176.768 176.600 0.013 0.000 1.053 16 E CA -0.243 56.164 56.400 0.012 0.000 0.869 16 E CB -0.232 29.475 29.700 0.012 0.000 0.977 16 E HN 0.005 nan 8.360 nan 0.000 0.483 17 R N 1.369 121.878 120.500 0.016 0.000 3.332 17 R HA -0.179 4.161 4.340 -0.001 0.000 0.263 17 R C -1.271 175.038 176.300 0.016 0.000 1.053 17 R CA 0.669 56.779 56.100 0.016 0.000 0.705 17 R CB -1.361 28.947 30.300 0.014 0.000 1.166 17 R HN 0.033 nan 8.270 nan 0.000 0.427 18 K N 0.786 121.196 120.400 0.017 0.000 2.443 18 K HA 0.396 4.716 4.320 -0.001 0.000 0.251 18 K C -0.643 175.969 176.600 0.020 0.000 0.972 18 K CA -1.171 55.127 56.287 0.018 0.000 0.833 18 K CB 1.674 34.184 32.500 0.017 0.000 1.317 18 K HN 0.040 nan 8.250 nan 0.000 0.441 19 K N 0.946 121.359 120.400 0.021 0.000 2.237 19 K HA 0.100 4.420 4.320 -0.001 0.000 0.270 19 K C 0.327 176.943 176.600 0.028 0.000 1.015 19 K CA -0.262 56.039 56.287 0.023 0.000 0.949 19 K CB 1.158 33.671 32.500 0.022 0.000 0.976 19 K HN 0.500 nan 8.250 nan 0.000 0.472 20 S N 0.949 116.668 115.700 0.031 0.000 2.559 20 S HA -0.029 4.440 4.470 -0.001 0.000 0.282 20 S C 0.750 175.375 174.600 0.042 0.000 1.336 20 S CA -0.017 58.205 58.200 0.037 0.000 1.037 20 S CB 0.515 63.740 63.200 0.040 0.000 0.853 20 S HN 0.537 nan 8.310 nan 0.000 0.523 21 R N 2.105 122.633 120.500 0.046 0.000 2.362 21 R HA 0.335 4.675 4.340 -0.001 0.000 0.227 21 R C 1.926 178.270 176.300 0.073 0.000 0.905 21 R CA 0.136 56.268 56.100 0.053 0.000 1.067 21 R CB -0.220 30.105 30.300 0.042 0.000 1.078 21 R HN 0.589 nan 8.270 nan 0.000 0.516 22 M N 0.552 120.196 119.600 0.074 0.000 2.082 22 M HA -0.101 4.378 4.480 -0.001 0.000 0.258 22 M C -0.777 175.593 176.300 0.117 0.000 1.069 22 M CA 1.930 57.287 55.300 0.095 0.000 1.102 22 M CB -1.631 31.017 32.600 0.080 0.000 1.336 22 M HN -0.123 nan 8.290 nan 0.000 0.404 23 P HA -0.130 nan 4.420 nan 0.000 0.216 23 P C 1.266 178.648 177.300 0.137 0.000 1.150 23 P CA 2.154 65.314 63.100 0.100 0.000 0.843 23 P CB -0.188 31.553 31.700 0.069 0.000 0.787 24 A N -0.278 122.623 122.820 0.135 0.000 1.855 24 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 24 A C 2.120 179.841 177.584 0.229 0.000 1.191 24 A CA 1.746 53.883 52.037 0.167 0.000 0.613 24 A CB -1.045 18.028 19.000 0.122 0.000 0.829 24 A HN 0.102 nan 8.150 nan 0.000 0.442 25 K N -0.334 120.191 120.400 0.208 0.000 2.063 25 K HA -0.063 4.256 4.320 -0.001 0.000 0.208 25 K C 1.886 178.766 176.600 0.467 0.000 1.048 25 K CA 1.441 57.906 56.287 0.297 0.000 0.928 25 K CB -0.415 32.238 32.500 0.256 0.000 0.713 25 K HN 0.456 nan 8.250 nan 0.000 0.442 26 L N 0.729 122.159 121.223 0.346 0.000 2.083 26 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 26 L C 2.223 179.298 176.870 0.341 0.000 1.083 26 L CA 1.263 56.306 54.840 0.337 0.000 0.752 26 L CB -0.444 41.739 42.059 0.207 0.000 0.899 26 L HN 0.236 nan 8.230 nan 0.000 0.433 27 D N -0.770 119.811 120.400 0.302 0.000 2.097 27 D HA -0.249 4.391 4.640 -0.001 0.000 0.195 27 D C 1.902 178.424 176.300 0.369 0.000 0.989 27 D CA 1.097 55.276 54.000 0.297 0.000 0.827 27 D CB -0.126 40.843 40.800 0.280 0.000 0.966 27 D HN 0.281 nan 8.370 nan 0.000 0.456 28 W N 0.128 121.533 121.300 0.175 0.000 2.315 28 W HA -0.191 4.469 4.660 -0.001 0.000 0.323 28 W C 1.989 178.474 176.519 -0.056 0.000 1.233 28 W CA 1.826 59.160 57.345 -0.019 0.000 1.267 28 W CB -0.865 28.481 29.460 -0.189 0.000 1.160 28 W HN 0.087 nan 8.180 nan 0.000 0.474 29 W N 0.439 121.998 121.300 0.431 0.000 2.350 29 W HA -0.233 4.427 4.660 -0.001 0.000 0.289 29 W C 2.751 179.326 176.519 0.093 0.000 1.215 29 W CA 1.877 59.373 57.345 0.252 0.000 1.236 29 W CB -0.956 28.704 29.460 0.333 0.000 1.130 29 W HN 0.088 nan 8.180 nan 0.000 0.541 30 Q N -0.036 119.966 119.800 0.337 0.000 2.050 30 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 30 Q C 2.123 178.256 176.000 0.223 0.000 0.980 30 Q CA 2.212 58.168 55.803 0.255 0.000 0.840 30 Q CB -0.362 28.484 28.738 0.179 0.000 0.898 30 Q HN 0.124 nan 8.270 nan 0.000 0.424 31 S N 0.408 116.183 115.700 0.125 0.000 2.368 31 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 31 S C 1.964 176.515 174.600 -0.083 0.000 1.029 31 S CA 0.891 59.142 58.200 0.086 0.000 0.988 31 S CB -0.363 62.922 63.200 0.141 0.000 0.838 31 S HN 0.579 nan 8.310 nan 0.000 0.462 32 A N 1.838 124.430 122.820 -0.380 0.000 1.865 32 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 32 A C 2.482 180.044 177.584 -0.037 0.000 1.191 32 A CA 2.494 54.256 52.037 -0.458 0.000 0.623 32 A CB -1.692 16.687 19.000 -1.035 0.000 0.826 32 A HN 0.645 nan 8.150 nan 0.000 0.444 33 T N -2.591 112.041 114.554 0.129 0.000 2.788 33 T HA 0.010 4.360 4.350 -0.001 0.000 0.268 33 T C 1.886 176.648 174.700 0.103 0.000 1.044 33 T CA 1.714 63.937 62.100 0.204 0.000 1.139 33 T CB -0.981 68.059 68.868 0.287 0.000 0.867 33 T HN 0.482 nan 8.240 nan 0.000 0.454 34 G N 1.374 110.220 108.800 0.077 0.000 2.418 34 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.217 34 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.217 34 G C 1.458 176.352 174.900 -0.010 0.000 1.158 34 G CA 0.875 45.889 45.100 -0.142 0.000 0.771 34 G HN 0.492 nan 8.290 nan 0.000 0.545 35 L N -0.377 120.890 121.223 0.073 0.000 2.093 35 L HA 0.164 4.503 4.340 -0.001 0.000 0.208 35 L C 2.405 179.343 176.870 0.112 0.000 1.085 35 L CA 1.526 56.425 54.840 0.098 0.000 0.755 35 L CB -0.578 41.526 42.059 0.075 0.000 0.904 35 L HN 0.235 nan 8.230 nan 0.000 0.435 36 F N -0.321 119.641 119.950 0.020 0.000 2.084 36 F HA -0.184 4.342 4.527 -0.001 0.000 0.296 36 F C 2.043 177.903 175.800 0.100 0.000 1.111 36 F CA 1.815 59.860 58.000 0.074 0.000 1.224 36 F CB -0.301 38.746 39.000 0.078 0.000 0.991 36 F HN 0.011 nan 8.300 nan 0.000 0.471 37 L N 0.112 121.419 121.223 0.140 0.000 2.127 37 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 37 L C 2.758 179.642 176.870 0.024 0.000 1.089 37 L CA 1.201 56.061 54.840 0.034 0.000 0.757 37 L CB -1.647 40.419 42.059 0.011 0.000 0.899 37 L HN 0.399 nan 8.230 nan 0.000 0.434 38 G N 0.408 109.218 108.800 0.018 0.000 2.453 38 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 38 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 38 G C 1.590 176.506 174.900 0.028 0.000 1.201 38 G CA 0.610 45.736 45.100 0.042 0.000 0.784 38 G HN 0.209 nan 8.290 nan 0.000 0.545 39 L N -0.664 120.558 121.223 -0.003 0.000 2.012 39 L HA -0.041 4.298 4.340 -0.001 0.000 0.210 39 L C 2.606 179.441 176.870 -0.057 0.000 1.073 39 L CA 1.355 56.183 54.840 -0.020 0.000 0.748 39 L CB -0.622 41.419 42.059 -0.030 0.000 0.891 39 L HN 0.246 nan 8.230 nan 0.000 0.431 40 F N 0.391 120.154 119.950 -0.312 0.000 2.087 40 F HA -0.342 4.185 4.527 -0.001 0.000 0.299 40 F C 2.569 178.299 175.800 -0.115 0.000 1.100 40 F CA 1.740 59.561 58.000 -0.298 0.000 1.226 40 F CB -0.077 38.640 39.000 -0.471 0.000 0.983 40 F HN -0.003 nan 8.300 nan 0.000 0.479 41 M N 0.069 119.717 119.600 0.081 0.000 2.175 41 M HA -0.181 4.298 4.480 -0.001 0.000 0.264 41 M C 2.243 178.489 176.300 -0.091 0.000 1.063 41 M CA 1.092 56.390 55.300 -0.004 0.000 1.119 41 M CB -1.142 31.478 32.600 0.033 0.000 1.377 41 M HN 0.221 nan 8.290 nan 0.000 0.415 42 I N -0.247 120.269 120.570 -0.090 0.000 2.099 42 I HA -0.203 3.967 4.170 -0.001 0.000 0.239 42 I C 2.544 178.530 176.117 -0.218 0.000 1.066 42 I CA 1.857 63.066 61.300 -0.152 0.000 1.324 42 I CB -2.031 35.947 38.000 -0.036 0.000 1.037 42 I HN 0.254 nan 8.210 nan 0.000 0.401 43 G N 0.320 109.080 108.800 -0.068 0.000 2.459 43 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 43 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 43 G C 1.680 176.616 174.900 0.059 0.000 1.183 43 G CA 1.183 46.338 45.100 0.091 0.000 0.776 43 G HN 0.484 nan 8.290 nan 0.000 0.552 44 H N 0.281 119.128 119.070 -0.371 0.000 2.357 44 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 44 H C 2.490 177.765 175.328 -0.089 0.000 1.108 44 H CA 1.856 57.701 56.048 -0.338 0.000 1.273 44 H CB -0.154 29.301 29.762 -0.513 0.000 1.367 44 H HN 0.160 nan 8.280 nan 0.000 0.498 45 M N -0.184 119.452 119.600 0.060 0.000 2.202 45 M HA -0.142 4.338 4.480 -0.001 0.000 0.262 45 M C 2.204 178.488 176.300 -0.027 0.000 1.063 45 M CA 0.950 56.228 55.300 -0.036 0.000 1.097 45 M CB -1.197 31.259 32.600 -0.239 0.000 1.382 45 M HN 0.180 nan 8.290 nan 0.000 0.413 46 F N -0.432 119.610 119.950 0.155 0.000 2.074 46 F HA -0.057 4.469 4.527 -0.000 0.000 0.290 46 F C 2.167 178.019 175.800 0.088 0.000 1.118 46 F CA 0.915 58.986 58.000 0.117 0.000 1.199 46 F CB -1.572 37.510 39.000 0.136 0.000 1.012 46 F HN -0.019 nan 8.300 nan 0.000 0.472 47 F N -0.289 119.784 119.950 0.205 0.000 2.287 47 F HA -0.147 4.379 4.527 -0.001 0.000 0.301 47 F C 2.289 178.114 175.800 0.043 0.000 1.069 47 F CA 0.741 58.824 58.000 0.139 0.000 1.372 47 F CB -1.221 37.882 39.000 0.173 0.000 1.056 47 F HN -0.214 nan 8.300 nan 0.000 0.523 48 V N -1.000 118.976 119.914 0.104 0.000 3.174 48 V HA -0.090 4.029 4.120 -0.001 0.000 0.254 48 V C 1.938 178.128 176.094 0.161 0.000 1.120 48 V CA 1.429 63.749 62.300 0.035 0.000 1.114 48 V CB -0.279 31.419 31.823 -0.208 0.000 0.756 48 V HN 0.414 nan 8.190 nan 0.000 0.467 49 S N -0.384 115.395 115.700 0.131 0.000 2.593 49 S HA -0.094 4.376 4.470 -0.001 0.000 0.217 49 S C 1.843 176.477 174.600 0.058 0.000 0.966 49 S CA 0.752 59.014 58.200 0.104 0.000 0.914 49 S CB -0.437 62.821 63.200 0.096 0.000 0.776 49 S HN 0.682 nan 8.310 nan 0.000 0.523 50 T N 0.481 115.077 114.554 0.070 0.000 2.946 50 T HA 0.044 4.394 4.350 -0.001 0.000 0.271 50 T C 1.409 176.110 174.700 0.002 0.000 1.104 50 T CA 0.757 62.880 62.100 0.038 0.000 1.114 50 T CB -0.790 68.119 68.868 0.069 0.000 0.867 50 T HN 0.514 nan 8.240 nan 0.000 0.513 51 I N 0.245 120.785 120.570 -0.050 0.000 3.083 51 I HA 0.069 4.239 4.170 -0.001 0.000 0.273 51 I C 1.617 177.647 176.117 -0.146 0.000 1.297 51 I CA 0.695 61.903 61.300 -0.153 0.000 1.452 51 I CB -0.064 37.674 38.000 -0.437 0.000 1.078 51 I HN 0.292 nan 8.210 nan 0.000 0.484 52 L N 0.101 121.266 121.223 -0.096 0.000 2.554 52 L HA -0.020 4.319 4.340 -0.001 0.000 0.226 52 L C 1.405 178.245 176.870 -0.050 0.000 1.137 52 L CA 0.461 55.256 54.840 -0.074 0.000 0.863 52 L CB -0.097 41.934 42.059 -0.045 0.000 0.985 52 L HN 0.278 nan 8.230 nan 0.000 0.451 53 L N -0.093 121.106 121.223 -0.041 0.000 2.818 53 L HA 0.390 4.729 4.340 -0.001 0.000 0.243 53 L C 0.504 177.357 176.870 -0.028 0.000 1.185 53 L CA -0.264 54.557 54.840 -0.032 0.000 0.988 53 L CB 0.012 42.056 42.059 -0.025 0.000 1.292 53 L HN 0.250 nan 8.230 nan 0.000 0.519 54 G N 0.160 108.940 108.800 -0.035 0.000 2.719 54 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.686 54 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.686 54 G C -0.168 174.732 174.900 -0.000 0.000 1.201 54 G CA -0.566 44.521 45.100 -0.023 0.000 0.768 54 G HN 0.198 nan 8.290 nan 0.000 0.629 55 D N 0.710 121.115 120.400 0.009 0.000 2.228 55 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 55 D C 2.275 178.619 176.300 0.073 0.000 0.988 55 D CA 1.438 55.464 54.000 0.043 0.000 0.864 55 D CB 0.052 40.887 40.800 0.059 0.000 0.928 55 D HN 0.453 nan 8.370 nan 0.000 0.469 56 N N 0.203 118.937 118.700 0.057 0.000 2.188 56 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 56 N C 1.945 177.532 175.510 0.129 0.000 1.018 56 N CA 0.573 53.666 53.050 0.072 0.000 0.858 56 N CB -0.105 38.394 38.487 0.021 0.000 0.989 56 N HN 0.155 nan 8.380 nan 0.000 0.426 57 V N 2.016 121.992 119.914 0.104 0.000 2.244 57 V HA -0.217 3.903 4.120 -0.001 0.000 0.244 57 V C 2.538 178.784 176.094 0.252 0.000 1.042 57 V CA 1.623 64.027 62.300 0.172 0.000 1.006 57 V CB -0.604 31.269 31.823 0.084 0.000 0.641 57 V HN 0.208 nan 8.190 nan 0.000 0.446 58 M N 0.397 120.093 119.600 0.160 0.000 2.110 58 M HA -0.245 4.235 4.480 -0.001 0.000 0.257 58 M C 1.965 178.382 176.300 0.195 0.000 1.071 58 M CA 2.257 57.655 55.300 0.163 0.000 1.096 58 M CB -0.831 31.833 32.600 0.108 0.000 1.300 58 M HN 0.244 nan 8.290 nan 0.000 0.411 59 L N -0.718 120.614 121.223 0.181 0.000 2.127 59 L HA -0.152 4.188 4.340 -0.001 0.000 0.211 59 L C 2.118 179.113 176.870 0.209 0.000 1.089 59 L CA 1.987 56.930 54.840 0.172 0.000 0.757 59 L CB -0.955 41.189 42.059 0.142 0.000 0.899 59 L HN 0.739 nan 8.230 nan 0.000 0.434 60 W N -0.902 120.438 121.300 0.067 0.000 2.381 60 W HA -0.142 4.517 4.660 -0.001 0.000 0.301 60 W C 2.244 178.820 176.519 0.096 0.000 1.205 60 W CA 2.090 59.474 57.345 0.064 0.000 1.285 60 W CB -0.435 29.048 29.460 0.039 0.000 1.133 60 W HN -0.031 nan 8.180 nan 0.000 0.521 61 V N 0.455 120.431 119.914 0.103 0.000 2.261 61 V HA -0.356 3.764 4.120 -0.001 0.000 0.246 61 V C 2.269 178.449 176.094 0.143 0.000 1.047 61 V CA 2.635 64.950 62.300 0.025 0.000 1.015 61 V CB -1.639 30.340 31.823 0.260 0.000 0.642 61 V HN 0.170 nan 8.190 nan 0.000 0.446 62 T N 0.086 114.765 114.554 0.207 0.000 2.653 62 T HA -0.293 4.057 4.350 -0.001 0.000 0.268 62 T C 1.875 176.659 174.700 0.141 0.000 1.035 62 T CA 1.953 64.181 62.100 0.213 0.000 1.154 62 T CB -0.329 68.631 68.868 0.153 0.000 0.862 62 T HN 0.498 nan 8.240 nan 0.000 0.441 63 K N 0.826 121.247 120.400 0.035 0.000 2.097 63 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 63 K C 2.443 178.964 176.600 -0.131 0.000 1.050 63 K CA 0.935 57.206 56.287 -0.027 0.000 0.938 63 K CB -0.088 32.400 32.500 -0.022 0.000 0.718 63 K HN 0.338 nan 8.250 nan 0.000 0.442 64 K N 0.189 120.427 120.400 -0.270 0.000 2.097 64 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 64 K C 1.966 178.357 176.600 -0.348 0.000 1.050 64 K CA 1.248 57.304 56.287 -0.384 0.000 0.938 64 K CB -0.164 31.999 32.500 -0.562 0.000 0.718 64 K HN 0.062 nan 8.250 nan 0.000 0.442 65 F N 2.050 121.914 119.950 -0.143 0.000 2.216 65 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 65 F C 1.609 177.324 175.800 -0.141 0.000 1.085 65 F CA 1.092 59.031 58.000 -0.101 0.000 1.326 65 F CB -0.036 38.937 39.000 -0.045 0.000 1.027 65 F HN 0.044 nan 8.300 nan 0.000 0.497 66 E N 0.940 121.153 120.200 0.023 0.000 2.382 66 E HA 0.046 4.396 4.350 -0.001 0.000 0.190 66 E C 0.326 176.809 176.600 -0.196 0.000 1.125 66 E CA 0.034 56.391 56.400 -0.072 0.000 0.929 66 E CB -0.335 29.346 29.700 -0.031 0.000 1.053 66 E HN 0.380 nan 8.360 nan 0.000 0.475 67 L N 1.784 122.827 121.223 -0.299 0.000 3.677 67 L HA -0.273 4.067 4.340 -0.001 0.000 0.464 67 L C 1.358 177.983 176.870 -0.409 0.000 1.278 67 L CA 0.007 54.533 54.840 -0.523 0.000 0.806 67 L CB -1.239 40.686 42.059 -0.223 0.000 1.610 67 L HN 0.297 nan 8.230 nan 0.000 0.867 68 D N 1.756 121.914 120.400 -0.404 0.000 2.126 68 D HA -0.218 4.422 4.640 -0.001 0.000 0.190 68 D C 1.486 177.732 176.300 -0.089 0.000 1.001 68 D CA 2.318 56.221 54.000 -0.162 0.000 0.841 68 D CB -0.039 40.693 40.800 -0.115 0.000 0.949 68 D HN 0.597 nan 8.370 nan 0.000 0.446 69 F N -0.459 119.516 119.950 0.041 0.000 2.712 69 F HA 0.275 4.802 4.527 -0.001 0.000 0.297 69 F C 1.084 176.895 175.800 0.018 0.000 1.278 69 F CA -0.148 57.870 58.000 0.029 0.000 1.441 69 F CB -0.762 38.244 39.000 0.010 0.000 1.063 69 F HN 0.000 nan 8.300 nan 0.000 0.511 70 I N -2.783 117.810 120.570 0.040 0.000 5.285 70 I HA 0.193 4.362 4.170 -0.001 0.000 0.351 70 I C -0.526 175.366 176.117 -0.376 0.000 1.206 70 I CA -0.077 61.163 61.300 -0.099 0.000 1.527 70 I CB 0.309 38.264 38.000 -0.075 0.000 1.694 70 I HN -0.098 nan 8.210 nan 0.000 0.585 71 F N 1.202 121.114 119.950 -0.063 0.000 2.611 71 F HA 0.419 4.946 4.527 -0.000 0.000 0.324 71 F C 1.431 177.220 175.800 -0.019 0.000 1.061 71 F CA -0.933 57.045 58.000 -0.038 0.000 0.954 71 F CB 0.892 39.861 39.000 -0.051 0.000 1.301 71 F HN -0.150 nan 8.300 nan 0.000 0.482 72 E N 1.220 121.536 120.200 0.193 0.000 2.024 72 E HA -0.251 4.098 4.350 -0.001 0.000 0.236 72 E C 1.639 178.301 176.600 0.104 0.000 0.995 72 E CA 2.252 58.725 56.400 0.121 0.000 0.904 72 E CB -0.615 29.158 29.700 0.122 0.000 0.823 72 E HN 0.858 nan 8.360 nan 0.000 0.552 73 G N -0.848 108.011 108.800 0.100 0.000 3.233 73 G HA2 0.424 4.384 3.960 -0.001 0.000 0.234 73 G HA3 0.424 4.384 3.960 -0.001 0.000 0.234 73 G C 0.153 175.087 174.900 0.056 0.000 1.137 73 G CA 0.380 45.515 45.100 0.059 0.000 0.763 73 G HN 0.750 nan 8.290 nan 0.000 0.549 74 G N 0.429 109.277 108.800 0.080 0.000 3.039 74 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 74 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 74 G C -0.488 174.388 174.900 -0.039 0.000 1.066 74 G CA -0.933 44.175 45.100 0.014 0.000 0.774 74 G HN 0.313 nan 8.290 nan 0.000 0.591 75 K N 3.828 124.086 120.400 -0.237 0.000 2.273 75 K HA 0.265 4.585 4.320 -0.001 0.000 0.287 75 K C -1.646 174.857 176.600 -0.161 0.000 1.089 75 K CA -1.517 54.628 56.287 -0.237 0.000 0.909 75 K CB 1.963 34.163 32.500 -0.500 0.000 1.123 75 K HN 0.159 nan 8.250 nan 0.000 0.473 76 P HA -0.202 nan 4.420 nan 0.000 0.217 76 P C 1.210 178.498 177.300 -0.020 0.000 1.148 76 P CA 0.943 64.038 63.100 -0.009 0.000 0.834 76 P CB 0.122 31.828 31.700 0.011 0.000 0.783 77 I N -0.979 119.572 120.570 -0.032 0.000 2.502 77 I HA -0.238 3.932 4.170 -0.001 0.000 0.258 77 I C 1.626 177.784 176.117 0.068 0.000 1.172 77 I CA 1.160 62.488 61.300 0.047 0.000 1.430 77 I CB -0.051 37.969 38.000 0.035 0.000 1.086 77 I HN -0.168 nan 8.210 nan 0.000 0.440 78 V N 0.373 120.227 119.914 -0.099 0.000 2.295 78 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 78 V C 2.405 178.539 176.094 0.067 0.000 1.049 78 V CA 1.851 64.078 62.300 -0.123 0.000 1.024 78 V CB -0.437 31.288 31.823 -0.164 0.000 0.648 78 V HN 0.326 nan 8.190 nan 0.000 0.447 79 V N -0.190 119.760 119.914 0.061 0.000 2.469 79 V HA -0.250 3.869 4.120 -0.001 0.000 0.251 79 V C 2.542 178.697 176.094 0.100 0.000 1.064 79 V CA 2.181 64.520 62.300 0.067 0.000 1.066 79 V CB -0.711 31.119 31.823 0.012 0.000 0.667 79 V HN 0.550 nan 8.190 nan 0.000 0.461 80 S N -0.124 115.662 115.700 0.143 0.000 2.370 80 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 80 S C 1.735 176.419 174.600 0.141 0.000 1.033 80 S CA 1.720 59.985 58.200 0.109 0.000 1.011 80 S CB -0.381 62.881 63.200 0.104 0.000 0.852 80 S HN 0.554 nan 8.310 nan 0.000 0.457 81 F N 1.181 121.136 119.950 0.009 0.000 2.128 81 F HA 0.058 4.585 4.527 -0.000 0.000 0.295 81 F C 2.194 178.051 175.800 0.096 0.000 1.100 81 F CA 0.184 58.211 58.000 0.044 0.000 1.260 81 F CB -0.863 38.149 39.000 0.020 0.000 1.009 81 F HN 0.134 nan 8.300 nan 0.000 0.476 82 L N 0.223 121.623 121.223 0.296 0.000 2.043 82 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 82 L C 2.378 179.388 176.870 0.233 0.000 1.075 82 L CA 2.231 57.223 54.840 0.253 0.000 0.752 82 L CB -1.377 40.798 42.059 0.194 0.000 0.891 82 L HN 0.204 nan 8.230 nan 0.000 0.432 83 A N -0.862 122.039 122.820 0.135 0.000 1.897 83 A HA -0.032 4.288 4.320 -0.001 0.000 0.215 83 A C 2.469 180.108 177.584 0.091 0.000 1.181 83 A CA 1.474 53.538 52.037 0.046 0.000 0.620 83 A CB -0.663 18.315 19.000 -0.037 0.000 0.821 83 A HN 0.481 nan 8.150 nan 0.000 0.443 84 A N -0.956 121.932 122.820 0.113 0.000 1.908 84 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 84 A C 2.042 179.720 177.584 0.157 0.000 1.181 84 A CA 1.717 53.823 52.037 0.116 0.000 0.627 84 A CB -0.759 18.233 19.000 -0.015 0.000 0.818 84 A HN 0.666 nan 8.150 nan 0.000 0.445 85 F N 0.737 120.715 119.950 0.047 0.000 2.102 85 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 85 F C 2.260 178.071 175.800 0.020 0.000 1.105 85 F CA 1.979 59.997 58.000 0.030 0.000 1.239 85 F CB -0.400 38.635 39.000 0.058 0.000 0.991 85 F HN 0.024 nan 8.300 nan 0.000 0.474 86 V N -0.149 119.768 119.914 0.004 0.000 2.407 86 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 86 V C 2.269 178.321 176.094 -0.070 0.000 1.055 86 V CA 1.711 63.921 62.300 -0.151 0.000 1.049 86 V CB -0.969 30.658 31.823 -0.327 0.000 0.662 86 V HN 0.353 nan 8.190 nan 0.000 0.455 87 F N 1.473 121.330 119.950 -0.154 0.000 2.102 87 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 87 F C 2.361 178.151 175.800 -0.017 0.000 1.105 87 F CA 1.173 59.121 58.000 -0.087 0.000 1.239 87 F CB -1.063 37.891 39.000 -0.076 0.000 0.991 87 F HN 0.117 nan 8.300 nan 0.000 0.474 88 A N -0.183 122.697 122.820 0.099 0.000 1.865 88 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 88 A C 2.443 179.977 177.584 -0.083 0.000 1.191 88 A CA 2.367 54.365 52.037 -0.065 0.000 0.623 88 A CB -1.394 17.511 19.000 -0.157 0.000 0.826 88 A HN 0.218 nan 8.150 nan 0.000 0.444 89 V N -1.145 118.635 119.914 -0.223 0.000 2.282 89 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 89 V C 2.291 178.417 176.094 0.054 0.000 1.057 89 V CA 2.329 64.510 62.300 -0.198 0.000 1.032 89 V CB -1.046 30.525 31.823 -0.420 0.000 0.645 89 V HN 0.616 nan 8.190 nan 0.000 0.447 90 F N 0.444 120.377 119.950 -0.029 0.000 2.091 90 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 90 F C 2.215 178.067 175.800 0.088 0.000 1.103 90 F CA 1.856 59.881 58.000 0.041 0.000 1.228 90 F CB -0.213 38.809 39.000 0.037 0.000 0.984 90 F HN 0.028 nan 8.300 nan 0.000 0.477 91 I N 0.662 121.371 120.570 0.230 0.000 2.113 91 I HA -0.292 3.877 4.170 -0.001 0.000 0.238 91 I C 2.816 178.939 176.117 0.011 0.000 1.070 91 I CA 1.532 62.881 61.300 0.081 0.000 1.332 91 I CB -2.189 35.828 38.000 0.028 0.000 1.044 91 I HN 0.255 nan 8.210 nan 0.000 0.402 92 A N 0.486 123.302 122.820 -0.006 0.000 1.873 92 A HA -0.333 3.987 4.320 -0.001 0.000 0.218 92 A C 2.328 179.974 177.584 0.104 0.000 1.193 92 A CA 2.516 54.558 52.037 0.008 0.000 0.629 92 A CB -1.372 17.598 19.000 -0.050 0.000 0.826 92 A HN 0.623 nan 8.150 nan 0.000 0.447 93 H N -0.049 119.017 119.070 -0.007 0.000 2.319 93 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 93 H C 2.123 177.400 175.328 -0.085 0.000 1.097 93 H CA 2.340 58.379 56.048 -0.015 0.000 1.285 93 H CB -0.375 29.364 29.762 -0.038 0.000 1.368 93 H HN 0.397 nan 8.280 nan 0.000 0.495 94 A N -0.012 122.618 122.820 -0.316 0.000 1.902 94 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 94 A C 2.400 179.886 177.584 -0.163 0.000 1.181 94 A CA 1.436 53.205 52.037 -0.448 0.000 0.623 94 A CB -1.304 17.318 19.000 -0.631 0.000 0.818 94 A HN 0.601 nan 8.150 nan 0.000 0.443 95 F N 0.332 120.196 119.950 -0.144 0.000 2.171 95 F HA -0.118 4.409 4.527 0.000 0.000 0.300 95 F C 1.808 177.560 175.800 -0.079 0.000 1.090 95 F CA 1.705 59.677 58.000 -0.047 0.000 1.293 95 F CB -0.102 38.879 39.000 -0.032 0.000 1.013 95 F HN 0.143 nan 8.300 nan 0.000 0.486 96 L N -0.652 120.557 121.223 -0.022 0.000 2.127 96 L HA 0.010 4.350 4.340 -0.001 0.000 0.203 96 L C 2.735 179.471 176.870 -0.223 0.000 1.080 96 L CA 0.904 55.683 54.840 -0.101 0.000 0.768 96 L CB -1.035 41.065 42.059 0.068 0.000 0.924 96 L HN 0.142 nan 8.230 nan 0.000 0.444 97 A N -0.263 122.342 122.820 -0.358 0.000 1.969 97 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 97 A C 2.306 179.563 177.584 -0.546 0.000 1.169 97 A CA 1.433 53.211 52.037 -0.431 0.000 0.635 97 A CB -0.529 18.097 19.000 -0.624 0.000 0.810 97 A HN 0.415 nan 8.150 nan 0.000 0.445 98 M N -0.300 118.994 119.600 -0.510 0.000 2.195 98 M HA -0.249 4.231 4.480 -0.001 0.000 0.260 98 M C 2.053 178.150 176.300 -0.338 0.000 1.066 98 M CA 1.748 56.756 55.300 -0.486 0.000 1.089 98 M CB -0.198 32.380 32.600 -0.037 0.000 1.377 98 M HN 0.411 nan 8.290 nan 0.000 0.411 99 R N -0.219 120.121 120.500 -0.265 0.000 2.200 99 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 99 R C 1.583 177.825 176.300 -0.096 0.000 1.127 99 R CA 1.143 57.149 56.100 -0.157 0.000 0.989 99 R CB -0.238 29.972 30.300 -0.150 0.000 0.869 99 R HN 0.192 nan 8.270 nan 0.000 0.459 100 K N -0.499 119.809 120.400 -0.154 0.000 2.444 100 K HA 0.091 4.411 4.320 -0.001 0.000 0.193 100 K C -0.366 176.339 176.600 0.176 0.000 1.024 100 K CA 0.118 56.405 56.287 0.000 0.000 1.077 100 K CB 0.186 32.730 32.500 0.072 0.000 0.833 100 K HN -0.117 nan 8.250 nan 0.000 0.517 101 F N 1.292 121.319 119.950 0.129 0.000 2.496 101 F HA 0.205 4.731 4.527 -0.001 0.000 0.344 101 F C -1.518 174.339 175.800 0.094 0.000 1.155 101 F CA -2.670 55.390 58.000 0.100 0.000 1.302 101 F CB -0.336 38.664 39.000 0.000 0.000 1.159 101 F HN -0.113 nan 8.300 nan 0.000 0.595 102 P HA 0.224 nan 4.420 nan 0.000 0.272 102 P C 0.362 177.768 177.300 0.177 0.000 1.223 102 P CA 0.079 63.297 63.100 0.197 0.000 0.784 102 P CB 0.792 32.624 31.700 0.219 0.000 0.923 103 I N 0.899 121.552 120.570 0.138 0.000 4.310 103 I HA 0.147 4.316 4.170 -0.001 0.000 0.328 103 I C -0.493 175.673 176.117 0.083 0.000 1.406 103 I CA -0.039 61.322 61.300 0.102 0.000 1.174 103 I CB 0.142 38.197 38.000 0.092 0.000 1.279 103 I HN 0.471 nan 8.210 nan 0.000 0.471 104 N N -2.508 116.259 118.700 0.112 0.000 2.934 104 N HA 0.073 4.813 4.740 -0.001 0.000 0.253 104 N C 0.247 175.863 175.510 0.177 0.000 1.466 104 N CA -0.746 52.374 53.050 0.117 0.000 0.858 104 N CB 0.335 38.881 38.487 0.099 0.000 1.459 104 N HN -0.115 nan 8.380 nan 0.000 0.532 105 Y N 0.516 120.850 120.300 0.056 0.000 2.081 105 Y HA -0.097 4.451 4.550 -0.004 0.000 0.280 105 Y C 2.097 178.087 175.900 0.150 0.000 1.163 105 Y CA 1.941 60.087 58.100 0.076 0.000 1.135 105 Y CB -0.098 38.380 38.460 0.031 0.000 0.970 105 Y HN 0.508 nan 8.280 nan 0.000 0.498 106 R N 0.444 120.895 120.500 -0.082 0.000 2.083 106 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 106 R C 2.258 178.523 176.300 -0.059 0.000 1.137 106 R CA 2.143 58.147 56.100 -0.161 0.000 0.951 106 R CB -0.664 29.622 30.300 -0.023 0.000 0.851 106 R HN 0.613 nan 8.270 nan 0.000 0.434 107 Q N -1.069 118.762 119.800 0.050 0.000 2.050 107 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 107 Q C 1.989 178.105 176.000 0.194 0.000 0.980 107 Q CA 1.773 57.643 55.803 0.112 0.000 0.840 107 Q CB -0.367 28.445 28.738 0.122 0.000 0.898 107 Q HN 0.369 nan 8.270 nan 0.000 0.424 108 Y N 1.463 121.820 120.300 0.095 0.000 2.145 108 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 108 Y C 2.064 178.039 175.900 0.125 0.000 1.145 108 Y CA 1.355 59.566 58.100 0.186 0.000 1.148 108 Y CB -0.328 38.230 38.460 0.162 0.000 0.981 108 Y HN 0.122 nan 8.280 nan 0.000 0.507 109 L N 0.298 121.622 121.223 0.168 0.000 1.976 109 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 109 L C 2.582 179.417 176.870 -0.058 0.000 1.071 109 L CA 2.960 57.793 54.840 -0.013 0.000 0.746 109 L CB -1.564 40.268 42.059 -0.378 0.000 0.890 109 L HN 0.492 nan 8.230 nan 0.000 0.432 110 T N -3.014 111.507 114.554 -0.056 0.000 2.788 110 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 110 T C 1.856 176.544 174.700 -0.020 0.000 1.044 110 T CA 1.593 63.666 62.100 -0.045 0.000 1.139 110 T CB -1.100 67.739 68.868 -0.048 0.000 0.867 110 T HN 0.334 nan 8.240 nan 0.000 0.454 111 F N 2.143 122.042 119.950 -0.084 0.000 2.163 111 F HA 0.228 4.755 4.527 -0.000 0.000 0.297 111 F C 2.414 178.094 175.800 -0.201 0.000 1.094 111 F CA 1.050 59.015 58.000 -0.058 0.000 1.290 111 F CB -0.221 38.807 39.000 0.047 0.000 1.017 111 F HN 0.046 nan 8.300 nan 0.000 0.483 112 K N -0.401 119.911 120.400 -0.147 0.000 2.026 112 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 112 K C 1.947 178.352 176.600 -0.326 0.000 1.048 112 K CA 2.060 58.066 56.287 -0.469 0.000 0.929 112 K CB -0.453 31.717 32.500 -0.550 0.000 0.713 112 K HN 0.229 nan 8.250 nan 0.000 0.439 113 T N -0.039 114.400 114.554 -0.192 0.000 2.684 113 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 113 T C 1.624 176.229 174.700 -0.158 0.000 1.036 113 T CA 1.911 63.928 62.100 -0.138 0.000 1.148 113 T CB -0.580 68.242 68.868 -0.078 0.000 0.863 113 T HN 0.458 nan 8.240 nan 0.000 0.436 114 H N 1.456 120.352 119.070 -0.290 0.000 2.319 114 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 114 H C 2.319 177.430 175.328 -0.361 0.000 1.092 114 H CA 2.122 57.972 56.048 -0.330 0.000 1.302 114 H CB -0.174 29.332 29.762 -0.426 0.000 1.373 114 H HN 0.310 nan 8.280 nan 0.000 0.497 115 K N -0.147 119.943 120.400 -0.516 0.000 2.009 115 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 115 K C 1.594 177.997 176.600 -0.328 0.000 1.049 115 K CA 2.009 58.015 56.287 -0.469 0.000 0.929 115 K CB -0.087 32.140 32.500 -0.455 0.000 0.714 115 K HN 0.322 nan 8.250 nan 0.000 0.440 116 D N 0.852 121.080 120.400 -0.287 0.000 2.144 116 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 116 D C 2.017 178.214 176.300 -0.172 0.000 0.984 116 D CA 0.906 54.788 54.000 -0.197 0.000 0.834 116 D CB -0.085 40.617 40.800 -0.163 0.000 0.955 116 D HN 0.260 nan 8.370 nan 0.000 0.465 117 L N -0.057 121.044 121.223 -0.203 0.000 2.044 117 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 117 L C 2.475 179.225 176.870 -0.200 0.000 1.075 117 L CA 0.679 55.415 54.840 -0.173 0.000 0.747 117 L CB -0.184 41.782 42.059 -0.156 0.000 0.903 117 L HN 0.019 nan 8.230 nan 0.000 0.435 118 M N -0.535 118.871 119.600 -0.322 0.000 2.159 118 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 118 M C 0.841 177.064 176.300 -0.127 0.000 1.063 118 M CA 1.191 56.318 55.300 -0.288 0.000 1.110 118 M CB -0.787 31.524 32.600 -0.482 0.000 1.374 118 M HN 0.210 nan 8.290 nan 0.000 0.411 119 R N 0.543 120.975 120.500 -0.114 0.000 3.405 119 R HA -0.195 4.145 4.340 -0.001 0.000 0.258 119 R C 0.097 176.400 176.300 0.005 0.000 1.030 119 R CA 0.364 56.431 56.100 -0.054 0.000 0.691 119 R CB -2.443 27.828 30.300 -0.048 0.000 1.093 119 R HN 0.546 nan 8.270 nan 0.000 0.448 120 H N -0.800 118.211 119.070 -0.100 0.000 2.519 120 H HA 0.198 4.754 4.556 -0.000 0.000 0.316 120 H C 1.352 176.676 175.328 -0.005 0.000 1.065 120 H CA 0.368 56.382 56.048 -0.057 0.000 1.264 120 H CB 1.230 30.944 29.762 -0.082 0.000 1.413 120 H HN 0.267 nan 8.280 nan 0.000 0.465 121 G N 4.291 112.859 108.800 -0.386 0.000 2.679 121 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.217 121 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.217 121 G C 1.013 175.794 174.900 -0.199 0.000 1.267 121 G CA 0.949 45.893 45.100 -0.261 0.000 0.799 121 G HN 0.654 nan 8.290 nan 0.000 0.606 122 D N -0.278 119.932 120.400 -0.316 0.000 2.271 122 D HA -0.052 4.587 4.640 -0.001 0.000 0.207 122 D C 2.630 179.057 176.300 0.213 0.000 0.983 122 D CA 1.303 55.319 54.000 0.026 0.000 0.878 122 D CB -0.318 40.558 40.800 0.127 0.000 0.920 122 D HN 0.294 nan 8.370 nan 0.000 0.479 123 T N -0.563 114.140 114.554 0.249 0.000 2.809 123 T HA -0.061 4.288 4.350 -0.001 0.000 0.260 123 T C 1.992 176.946 174.700 0.424 0.000 1.039 123 T CA 1.338 63.678 62.100 0.400 0.000 1.141 123 T CB -0.298 68.786 68.868 0.360 0.000 0.869 123 T HN 0.127 nan 8.240 nan 0.000 0.437 124 T N 2.832 117.539 114.554 0.256 0.000 2.746 124 T HA 0.024 4.374 4.350 -0.001 0.000 0.267 124 T C 1.977 176.881 174.700 0.339 0.000 1.039 124 T CA 0.878 63.134 62.100 0.261 0.000 1.142 124 T CB -0.486 68.453 68.868 0.117 0.000 0.866 124 T HN 0.231 nan 8.240 nan 0.000 0.444 125 L N -0.834 120.545 121.223 0.260 0.000 2.079 125 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 125 L C 2.415 179.452 176.870 0.278 0.000 1.081 125 L CA 1.423 56.401 54.840 0.231 0.000 0.752 125 L CB -0.470 41.696 42.059 0.179 0.000 0.896 125 L HN 0.411 nan 8.230 nan 0.000 0.433 126 W N 0.133 121.575 121.300 0.237 0.000 2.363 126 W HA -0.253 4.407 4.660 -0.000 0.000 0.296 126 W C 2.478 179.146 176.519 0.250 0.000 1.212 126 W CA 1.245 58.719 57.345 0.216 0.000 1.260 126 W CB -0.307 29.297 29.460 0.241 0.000 1.131 126 W HN 0.245 nan 8.180 nan 0.000 0.530 127 W N 0.793 122.264 121.300 0.284 0.000 2.358 127 W HA -0.250 4.411 4.660 0.001 0.000 0.303 127 W C 1.764 178.255 176.519 -0.046 0.000 1.208 127 W CA 1.584 59.004 57.345 0.126 0.000 1.274 127 W CB -0.529 29.118 29.460 0.311 0.000 1.138 127 W HN -0.191 nan 8.180 nan 0.000 0.515 128 I N 1.217 121.877 120.570 0.151 0.000 2.163 128 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 128 I C 2.452 178.533 176.117 -0.060 0.000 1.085 128 I CA 1.608 62.942 61.300 0.057 0.000 1.347 128 I CB -1.548 36.528 38.000 0.127 0.000 1.044 128 I HN 0.161 nan 8.210 nan 0.000 0.408 129 Q N 0.462 120.171 119.800 -0.152 0.000 2.077 129 Q HA -0.212 4.128 4.340 -0.001 0.000 0.206 129 Q C 2.426 178.304 176.000 -0.204 0.000 0.989 129 Q CA 2.157 57.822 55.803 -0.230 0.000 0.853 129 Q CB -0.243 28.220 28.738 -0.459 0.000 0.907 129 Q HN 0.580 nan 8.270 nan 0.000 0.418 130 A N 0.663 123.146 122.820 -0.561 0.000 1.858 130 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 130 A C 2.065 179.578 177.584 -0.118 0.000 1.190 130 A CA 1.450 53.250 52.037 -0.395 0.000 0.617 130 A CB -0.534 17.949 19.000 -0.862 0.000 0.827 130 A HN 0.282 nan 8.150 nan 0.000 0.443 131 M N -0.259 119.154 119.600 -0.311 0.000 2.126 131 M HA -0.177 4.303 4.480 -0.001 0.000 0.259 131 M C 2.610 178.936 176.300 0.044 0.000 1.073 131 M CA 2.471 57.670 55.300 -0.168 0.000 1.103 131 M CB -0.908 31.573 32.600 -0.198 0.000 1.284 131 M HN 0.715 nan 8.290 nan 0.000 0.420 132 T N -1.630 112.959 114.554 0.058 0.000 2.685 132 T HA -0.173 4.177 4.350 -0.001 0.000 0.268 132 T C 1.817 176.514 174.700 -0.005 0.000 1.034 132 T CA 1.726 63.873 62.100 0.080 0.000 1.149 132 T CB -1.633 67.326 68.868 0.151 0.000 0.860 132 T HN 0.545 nan 8.240 nan 0.000 0.449 133 G N 0.324 109.129 108.800 0.008 0.000 2.440 133 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.218 133 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.218 133 G C 1.290 176.178 174.900 -0.019 0.000 1.154 133 G CA 0.743 45.739 45.100 -0.174 0.000 0.767 133 G HN 0.502 nan 8.290 nan 0.000 0.552 134 F N 2.477 122.459 119.950 0.053 0.000 2.171 134 F HA 0.096 4.624 4.527 0.001 0.000 0.300 134 F C 2.748 178.679 175.800 0.217 0.000 1.090 134 F CA 1.080 59.150 58.000 0.117 0.000 1.293 134 F CB -0.331 38.586 39.000 -0.139 0.000 1.013 134 F HN 0.227 nan 8.300 nan 0.000 0.486 135 A N 0.321 123.200 122.820 0.099 0.000 1.902 135 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 135 A C 2.289 179.929 177.584 0.094 0.000 1.181 135 A CA 1.836 53.941 52.037 0.114 0.000 0.623 135 A CB -0.838 18.227 19.000 0.109 0.000 0.818 135 A HN 0.480 nan 8.150 nan 0.000 0.443 136 M N -1.800 117.789 119.600 -0.018 0.000 2.446 136 M HA -0.065 4.415 4.480 -0.001 0.000 0.263 136 M C 1.608 177.915 176.300 0.012 0.000 1.066 136 M CA 0.812 56.116 55.300 0.006 0.000 1.087 136 M CB -0.338 32.238 32.600 -0.040 0.000 1.406 136 M HN 0.440 nan 8.290 nan 0.000 0.459 137 F N 0.065 119.838 119.950 -0.295 0.000 2.120 137 F HA -0.233 4.293 4.527 -0.001 0.000 0.300 137 F C 1.656 177.133 175.800 -0.539 0.000 1.095 137 F CA 1.884 59.558 58.000 -0.542 0.000 1.249 137 F CB -0.481 37.852 39.000 -1.112 0.000 0.995 137 F HN 0.051 nan 8.300 nan 0.000 0.480 138 F N -1.265 118.735 119.950 0.084 0.000 2.243 138 F HA 0.017 4.543 4.527 -0.001 0.000 0.287 138 F C 2.229 178.036 175.800 0.012 0.000 1.067 138 F CA 0.486 58.497 58.000 0.018 0.000 1.304 138 F CB -1.126 37.832 39.000 -0.070 0.000 1.087 138 F HN -0.262 nan 8.300 nan 0.000 0.513 139 L N 0.348 121.684 121.223 0.187 0.000 1.989 139 L HA -0.147 4.193 4.340 -0.001 0.000 0.211 139 L C 2.767 179.644 176.870 0.012 0.000 1.071 139 L CA 1.682 56.561 54.840 0.065 0.000 0.749 139 L CB -1.551 40.534 42.059 0.044 0.000 0.890 139 L HN 0.342 nan 8.230 nan 0.000 0.431 140 G N -0.944 107.880 108.800 0.040 0.000 2.418 140 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 140 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 140 G C 1.734 176.440 174.900 -0.323 0.000 1.158 140 G CA 0.897 45.916 45.100 -0.136 0.000 0.771 140 G HN 0.341 nan 8.290 nan 0.000 0.545 141 S N 0.001 115.662 115.700 -0.066 0.000 2.383 141 S HA -0.141 4.329 4.470 -0.001 0.000 0.229 141 S C 2.517 177.089 174.600 -0.046 0.000 1.030 141 S CA 1.223 59.419 58.200 -0.006 0.000 1.002 141 S CB -0.278 63.066 63.200 0.240 0.000 0.829 141 S HN 0.214 nan 8.310 nan 0.000 0.467 142 V N 1.401 121.307 119.914 -0.013 0.000 2.220 142 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 142 V C 2.269 178.357 176.094 -0.011 0.000 1.049 142 V CA 2.393 64.697 62.300 0.007 0.000 1.003 142 V CB -0.934 30.878 31.823 -0.018 0.000 0.634 142 V HN 0.532 nan 8.190 nan 0.000 0.444 143 H N 0.145 119.104 119.070 -0.184 0.000 2.319 143 H HA -0.181 4.374 4.556 -0.001 0.000 0.297 143 H C 2.011 177.217 175.328 -0.204 0.000 1.097 143 H CA 2.185 58.128 56.048 -0.175 0.000 1.285 143 H CB -0.494 29.174 29.762 -0.157 0.000 1.368 143 H HN 0.321 nan 8.280 nan 0.000 0.495 144 L N -1.064 119.839 121.223 -0.534 0.000 2.127 144 L HA -0.215 4.124 4.340 -0.001 0.000 0.211 144 L C 2.178 178.807 176.870 -0.403 0.000 1.089 144 L CA 1.465 55.833 54.840 -0.786 0.000 0.757 144 L CB -0.515 40.585 42.059 -1.598 0.000 0.899 144 L HN 0.335 nan 8.230 nan 0.000 0.434 145 Y N 0.151 120.306 120.300 -0.243 0.000 2.314 145 Y HA -0.183 4.366 4.550 -0.000 0.000 0.293 145 Y C 2.209 178.087 175.900 -0.036 0.000 1.129 145 Y CA 1.037 59.151 58.100 0.023 0.000 1.201 145 Y CB 0.082 38.611 38.460 0.114 0.000 0.999 145 Y HN -0.014 nan 8.280 nan 0.000 0.541 146 I N -0.520 120.016 120.570 -0.057 0.000 2.110 146 I HA -0.321 3.849 4.170 -0.001 0.000 0.236 146 I C 2.264 178.281 176.117 -0.167 0.000 1.068 146 I CA 1.348 62.590 61.300 -0.097 0.000 1.333 146 I CB -0.799 37.201 38.000 0.001 0.000 1.054 146 I HN 0.132 nan 8.210 nan 0.000 0.402 147 M N -0.684 118.792 119.600 -0.208 0.000 2.143 147 M HA -0.286 4.194 4.480 -0.001 0.000 0.258 147 M C 2.362 178.561 176.300 -0.168 0.000 1.071 147 M CA 1.865 57.048 55.300 -0.194 0.000 1.088 147 M CB -1.432 30.991 32.600 -0.296 0.000 1.360 147 M HN 0.368 nan 8.290 nan 0.000 0.404 148 M N -0.017 119.461 119.600 -0.203 0.000 2.132 148 M HA -0.145 4.335 4.480 -0.001 0.000 0.263 148 M C 1.694 177.860 176.300 -0.223 0.000 1.065 148 M CA 1.998 57.195 55.300 -0.173 0.000 1.122 148 M CB -0.135 32.387 32.600 -0.130 0.000 1.365 148 M HN 0.438 nan 8.290 nan 0.000 0.411 149 T N -2.726 111.620 114.554 -0.346 0.000 3.086 149 T HA 0.155 4.504 4.350 -0.001 0.000 0.250 149 T C 0.754 175.350 174.700 -0.173 0.000 1.074 149 T CA -0.090 61.818 62.100 -0.319 0.000 0.988 149 T CB 0.141 68.678 68.868 -0.550 0.000 0.988 149 T HN 0.525 nan 8.240 nan 0.000 0.530 150 Q N 0.939 120.656 119.800 -0.139 0.000 2.248 150 Q HA 0.207 4.547 4.340 -0.001 0.000 0.324 150 Q C -2.050 173.900 176.000 -0.083 0.000 0.867 150 Q CA -1.444 54.304 55.803 -0.091 0.000 1.101 150 Q CB 1.542 30.235 28.738 -0.074 0.000 1.328 150 Q HN 0.316 nan 8.270 nan 0.000 0.408 151 P HA -0.248 nan 4.420 nan 0.000 0.219 151 P C 1.147 178.427 177.300 -0.033 0.000 1.146 151 P CA 1.350 64.422 63.100 -0.048 0.000 0.808 151 P CB 0.265 31.947 31.700 -0.031 0.000 0.779 152 Q N 0.892 120.648 119.800 -0.074 0.000 2.482 152 Q HA -0.015 4.324 4.340 -0.001 0.000 0.209 152 Q C 0.697 176.674 176.000 -0.038 0.000 0.961 152 Q CA 1.202 56.953 55.803 -0.086 0.000 0.945 152 Q CB -1.215 27.284 28.738 -0.398 0.000 1.012 152 Q HN 0.268 nan 8.270 nan 0.000 0.515 153 T N -1.485 113.031 114.554 -0.062 0.000 3.248 153 T HA 0.399 4.749 4.350 -0.001 0.000 0.271 153 T C 0.227 174.940 174.700 0.023 0.000 1.005 153 T CA -0.638 61.420 62.100 -0.071 0.000 0.902 153 T CB -0.109 68.642 68.868 -0.195 0.000 1.102 153 T HN 0.076 nan 8.240 nan 0.000 0.548 154 I N 1.643 122.245 120.570 0.053 0.000 2.359 154 I HA 0.827 4.997 4.170 -0.001 0.000 0.294 154 I C 0.838 177.029 176.117 0.122 0.000 0.987 154 I CA -0.807 60.540 61.300 0.078 0.000 1.225 154 I CB 0.404 38.437 38.000 0.055 0.000 1.366 154 I HN 0.510 nan 8.210 nan 0.000 0.466 155 G N 6.933 115.828 108.800 0.158 0.000 2.328 155 G HA2 0.282 4.241 3.960 -0.001 0.000 0.299 155 G HA3 0.282 4.241 3.960 -0.001 0.000 0.299 155 G C -2.720 172.318 174.900 0.230 0.000 1.435 155 G CA -0.480 44.729 45.100 0.182 0.000 0.865 155 G HN 0.285 nan 8.290 nan 0.000 0.601 156 P HA -0.065 nan 4.420 nan 0.000 0.216 156 P C 1.786 179.215 177.300 0.215 0.000 1.150 156 P CA 1.494 64.702 63.100 0.180 0.000 0.837 156 P CB 0.294 32.060 31.700 0.110 0.000 0.786 157 V N 0.489 120.557 119.914 0.258 0.000 2.283 157 V HA -0.134 3.986 4.120 -0.001 0.000 0.239 157 V C 2.800 179.083 176.094 0.315 0.000 1.035 157 V CA 2.183 64.664 62.300 0.303 0.000 1.018 157 V CB -1.545 30.545 31.823 0.445 0.000 0.658 157 V HN 0.114 nan 8.190 nan 0.000 0.459 158 S N 0.693 116.572 115.700 0.299 0.000 2.359 158 S HA -0.249 4.221 4.470 -0.001 0.000 0.223 158 S C 2.207 176.965 174.600 0.264 0.000 1.039 158 S CA 2.062 60.422 58.200 0.266 0.000 1.042 158 S CB -0.494 62.809 63.200 0.171 0.000 0.915 158 S HN 0.562 nan 8.310 nan 0.000 0.439 159 S N 1.532 117.362 115.700 0.217 0.000 2.370 159 S HA -0.083 4.386 4.470 -0.001 0.000 0.226 159 S C 2.172 176.869 174.600 0.162 0.000 1.033 159 S CA 1.270 59.556 58.200 0.143 0.000 1.011 159 S CB -0.411 62.861 63.200 0.121 0.000 0.852 159 S HN 0.504 nan 8.310 nan 0.000 0.457 160 S N 0.849 116.716 115.700 0.279 0.000 2.423 160 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 160 S C 1.438 176.123 174.600 0.142 0.000 1.014 160 S CA 0.660 58.993 58.200 0.223 0.000 0.965 160 S CB -0.330 62.981 63.200 0.185 0.000 0.785 160 S HN 0.544 nan 8.310 nan 0.000 0.495 161 F N 2.794 122.774 119.950 0.050 0.000 2.084 161 F HA -0.014 4.512 4.527 -0.000 0.000 0.296 161 F C 2.392 178.214 175.800 0.037 0.000 1.111 161 F CA 1.480 59.490 58.000 0.015 0.000 1.224 161 F CB -0.461 38.587 39.000 0.081 0.000 0.991 161 F HN 0.010 nan 8.300 nan 0.000 0.471 162 R N -0.056 120.453 120.500 0.015 0.000 2.073 162 R HA -0.240 4.100 4.340 -0.001 0.000 0.234 162 R C 2.284 178.581 176.300 -0.006 0.000 1.134 162 R CA 1.996 58.074 56.100 -0.037 0.000 0.952 162 R CB -0.578 29.784 30.300 0.102 0.000 0.850 162 R HN 0.373 nan 8.270 nan 0.000 0.433 163 M N 0.021 119.657 119.600 0.059 0.000 2.089 163 M HA -0.170 4.309 4.480 -0.001 0.000 0.257 163 M C 1.573 177.919 176.300 0.075 0.000 1.071 163 M CA 1.864 57.236 55.300 0.120 0.000 1.096 163 M CB 0.017 32.627 32.600 0.018 0.000 1.330 163 M HN 0.127 nan 8.290 nan 0.000 0.403 164 V N -1.963 117.891 119.914 -0.101 0.000 2.599 164 V HA 0.010 4.129 4.120 -0.001 0.000 0.237 164 V C 2.039 177.922 176.094 -0.351 0.000 1.081 164 V CA 1.390 63.551 62.300 -0.232 0.000 1.107 164 V CB -0.457 31.195 31.823 -0.284 0.000 0.808 164 V HN 0.428 nan 8.190 nan 0.000 0.486 165 S N 0.093 115.539 115.700 -0.423 0.000 2.447 165 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 165 S C 1.459 175.897 174.600 -0.269 0.000 1.006 165 S CA 1.144 59.069 58.200 -0.458 0.000 0.957 165 S CB -0.198 62.410 63.200 -0.987 0.000 0.773 165 S HN 0.651 nan 8.310 nan 0.000 0.507 166 E N -0.862 119.192 120.200 -0.243 0.000 2.501 166 E HA 0.071 4.420 4.350 -0.001 0.000 0.201 166 E C -0.844 175.876 176.600 0.199 0.000 1.016 166 E CA -0.394 56.001 56.400 -0.008 0.000 0.920 166 E CB 0.158 29.816 29.700 -0.070 0.000 1.023 166 E HN 0.484 nan 8.360 nan 0.000 0.474 167 W N 0.550 121.840 121.300 -0.016 0.000 5.963 167 W HA -0.247 4.413 4.660 -0.001 0.000 0.400 167 W C 1.040 177.460 176.519 -0.166 0.000 1.530 167 W CA 0.124 57.450 57.345 -0.032 0.000 1.004 167 W CB -1.583 27.826 29.460 -0.085 0.000 2.706 167 W HN 0.245 nan 8.180 nan 0.000 1.495 168 M N -0.142 119.496 119.600 0.065 0.000 2.501 168 M HA -0.026 4.454 4.480 -0.001 0.000 0.261 168 M C 2.338 178.678 176.300 0.067 0.000 1.129 168 M CA 1.000 56.274 55.300 -0.043 0.000 1.126 168 M CB -1.134 31.458 32.600 -0.013 0.000 1.359 168 M HN 0.573 nan 8.290 nan 0.000 0.471 169 W N 3.059 124.502 121.300 0.238 0.000 2.325 169 W HA -0.129 4.530 4.660 -0.000 0.000 0.299 169 W C -1.182 175.576 176.519 0.399 0.000 1.215 169 W CA 1.202 58.806 57.345 0.432 0.000 1.244 169 W CB -2.773 26.802 29.460 0.191 0.000 1.140 169 W HN 0.192 nan 8.180 nan 0.000 0.523 170 P HA -0.230 nan 4.420 nan 0.000 0.215 170 P C 2.348 179.528 177.300 -0.200 0.000 1.157 170 P CA 1.794 64.504 63.100 -0.651 0.000 0.863 170 P CB -0.432 30.727 31.700 -0.901 0.000 0.787 171 L N -1.509 119.587 121.223 -0.211 0.000 1.989 171 L HA -0.212 4.128 4.340 -0.001 0.000 0.211 171 L C 2.854 179.674 176.870 -0.083 0.000 1.071 171 L CA 1.888 56.626 54.840 -0.170 0.000 0.749 171 L CB -1.056 40.844 42.059 -0.266 0.000 0.890 171 L HN -0.180 nan 8.230 nan 0.000 0.431 172 Y N -0.388 119.915 120.300 0.005 0.000 2.151 172 Y HA -0.313 4.236 4.550 -0.001 0.000 0.284 172 Y C 2.350 178.227 175.900 -0.038 0.000 1.166 172 Y CA 1.746 59.857 58.100 0.018 0.000 1.163 172 Y CB -0.797 37.766 38.460 0.172 0.000 0.974 172 Y HN 0.233 nan 8.280 nan 0.000 0.511 173 L N -0.724 120.559 121.223 0.100 0.000 2.012 173 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 173 L C 2.268 179.184 176.870 0.076 0.000 1.073 173 L CA 1.581 56.335 54.840 -0.144 0.000 0.748 173 L CB -0.957 41.061 42.059 -0.068 0.000 0.891 173 L HN 0.046 nan 8.230 nan 0.000 0.431 174 V N -0.854 119.096 119.914 0.061 0.000 2.307 174 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 174 V C 2.428 178.590 176.094 0.114 0.000 1.045 174 V CA 1.510 63.857 62.300 0.078 0.000 1.024 174 V CB -0.742 31.087 31.823 0.009 0.000 0.651 174 V HN 0.485 nan 8.190 nan 0.000 0.449 175 L N -0.002 121.259 121.223 0.064 0.000 2.127 175 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 175 L C 2.172 179.074 176.870 0.053 0.000 1.089 175 L CA 1.818 56.686 54.840 0.048 0.000 0.757 175 L CB -0.747 41.319 42.059 0.011 0.000 0.899 175 L HN 0.320 nan 8.230 nan 0.000 0.434 176 L N -1.125 120.129 121.223 0.053 0.000 1.989 176 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 176 L C 2.230 179.049 176.870 -0.084 0.000 1.071 176 L CA 2.012 56.824 54.840 -0.046 0.000 0.749 176 L CB -0.862 41.116 42.059 -0.135 0.000 0.890 176 L HN 0.221 nan 8.230 nan 0.000 0.431 177 F N -0.293 119.636 119.950 -0.036 0.000 2.186 177 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 177 F C 2.418 178.227 175.800 0.015 0.000 1.090 177 F CA 1.251 59.244 58.000 -0.012 0.000 1.307 177 F CB -1.139 37.854 39.000 -0.013 0.000 1.019 177 F HN 0.220 nan 8.300 nan 0.000 0.489 178 A N -0.191 122.745 122.820 0.194 0.000 1.828 178 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 178 A C 2.340 179.986 177.584 0.104 0.000 1.203 178 A CA 1.884 53.998 52.037 0.129 0.000 0.614 178 A CB -1.441 17.610 19.000 0.085 0.000 0.844 178 A HN 0.193 nan 8.150 nan 0.000 0.445 179 V N -0.105 119.845 119.914 0.060 0.000 2.568 179 V HA -0.179 3.940 4.120 -0.001 0.000 0.253 179 V C 2.074 178.214 176.094 0.078 0.000 1.072 179 V CA 2.046 64.380 62.300 0.057 0.000 1.084 179 V CB -0.362 31.467 31.823 0.010 0.000 0.676 179 V HN 0.562 nan 8.190 nan 0.000 0.469 180 I N -0.747 119.845 120.570 0.036 0.000 2.400 180 I HA -0.077 4.093 4.170 -0.001 0.000 0.248 180 I C 2.147 178.299 176.117 0.059 0.000 1.109 180 I CA 1.613 62.922 61.300 0.014 0.000 1.425 180 I CB -0.360 37.596 38.000 -0.073 0.000 1.094 180 I HN 0.287 nan 8.210 nan 0.000 0.425 181 L N -0.131 121.145 121.223 0.087 0.000 2.027 181 L HA -0.263 4.077 4.340 -0.001 0.000 0.206 181 L C 2.622 179.563 176.870 0.118 0.000 1.074 181 L CA 1.539 56.442 54.840 0.104 0.000 0.745 181 L CB -0.947 41.190 42.059 0.131 0.000 0.898 181 L HN 0.318 nan 8.230 nan 0.000 0.433 182 H N -0.048 119.050 119.070 0.046 0.000 2.253 182 H HA -0.158 4.398 4.556 -0.001 0.000 0.296 182 H C 2.119 177.476 175.328 0.049 0.000 1.074 182 H CA 2.086 58.157 56.048 0.038 0.000 1.263 182 H CB -0.431 29.349 29.762 0.030 0.000 1.363 182 H HN 0.223 nan 8.280 nan 0.000 0.489 183 G N -0.862 108.052 108.800 0.190 0.000 2.446 183 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.217 183 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.217 183 G C 1.981 176.929 174.900 0.079 0.000 1.168 183 G CA 1.597 46.767 45.100 0.115 0.000 0.771 183 G HN 0.605 nan 8.290 nan 0.000 0.551 184 S N -0.007 115.742 115.700 0.081 0.000 2.387 184 S HA -0.033 4.437 4.470 -0.001 0.000 0.226 184 S C 2.286 176.963 174.600 0.128 0.000 1.026 184 S CA 1.316 59.574 58.200 0.098 0.000 0.972 184 S CB -0.346 62.901 63.200 0.080 0.000 0.814 184 S HN 0.107 nan 8.310 nan 0.000 0.477 185 V N 2.386 122.359 119.914 0.099 0.000 2.358 185 V HA 0.004 4.124 4.120 -0.001 0.000 0.246 185 V C 2.933 179.115 176.094 0.147 0.000 1.047 185 V CA 1.750 64.138 62.300 0.147 0.000 1.035 185 V CB -1.636 30.239 31.823 0.086 0.000 0.658 185 V HN 0.650 nan 8.190 nan 0.000 0.452 186 G N -0.371 108.440 108.800 0.017 0.000 2.432 186 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 186 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 186 G C 1.595 176.547 174.900 0.086 0.000 1.135 186 G CA 0.858 45.954 45.100 -0.007 0.000 0.767 186 G HN 0.455 nan 8.290 nan 0.000 0.550 187 L N -1.057 120.247 121.223 0.135 0.000 2.044 187 L HA 0.001 4.341 4.340 -0.001 0.000 0.205 187 L C 2.557 179.563 176.870 0.228 0.000 1.075 187 L CA 1.178 56.134 54.840 0.195 0.000 0.747 187 L CB -0.540 41.634 42.059 0.193 0.000 0.903 187 L HN 0.319 nan 8.230 nan 0.000 0.435 188 Y N 1.042 121.414 120.300 0.120 0.000 2.097 188 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 188 Y C 2.809 178.763 175.900 0.091 0.000 1.152 188 Y CA 1.813 59.983 58.100 0.118 0.000 1.136 188 Y CB -0.417 38.095 38.460 0.086 0.000 0.975 188 Y HN -0.040 nan 8.280 nan 0.000 0.498 189 R N -0.353 120.012 120.500 -0.225 0.000 2.096 189 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 189 R C 2.187 178.325 176.300 -0.269 0.000 1.127 189 R CA 1.483 57.370 56.100 -0.354 0.000 0.968 189 R CB -0.535 29.725 30.300 -0.067 0.000 0.861 189 R HN 0.446 nan 8.270 nan 0.000 0.440 190 L N 0.447 121.615 121.223 -0.091 0.000 2.079 190 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 190 L C 2.203 178.902 176.870 -0.286 0.000 1.081 190 L CA 2.084 56.901 54.840 -0.038 0.000 0.752 190 L CB -0.734 41.440 42.059 0.191 0.000 0.896 190 L HN 0.261 nan 8.230 nan 0.000 0.433 191 A N -1.206 121.513 122.820 -0.167 0.000 1.897 191 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 191 A C 2.163 179.544 177.584 -0.337 0.000 1.181 191 A CA 1.775 53.707 52.037 -0.175 0.000 0.620 191 A CB -0.931 18.224 19.000 0.258 0.000 0.821 191 A HN 0.360 nan 8.150 nan 0.000 0.443 192 V N -1.521 118.175 119.914 -0.362 0.000 3.041 192 V HA -0.051 4.068 4.120 -0.001 0.000 0.260 192 V C 2.104 177.963 176.094 -0.392 0.000 1.105 192 V CA 2.109 64.208 62.300 -0.335 0.000 1.125 192 V CB -0.815 30.781 31.823 -0.380 0.000 0.730 192 V HN 0.582 nan 8.190 nan 0.000 0.479 193 K N -0.168 119.924 120.400 -0.513 0.000 2.103 193 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 193 K C 1.644 177.713 176.600 -0.885 0.000 1.052 193 K CA 1.874 57.748 56.287 -0.689 0.000 0.945 193 K CB -0.284 31.729 32.500 -0.812 0.000 0.722 193 K HN 0.606 nan 8.250 nan 0.000 0.443 194 W N 0.035 120.941 121.300 -0.657 0.000 3.107 194 W HA 0.335 4.995 4.660 0.001 0.000 0.293 194 W C 0.811 176.944 176.519 -0.644 0.000 1.239 194 W CA 0.094 56.998 57.345 -0.734 0.000 1.653 194 W CB 0.467 29.186 29.460 -1.234 0.000 1.068 194 W HN 0.283 nan 8.180 nan 0.000 0.615 195 G N 0.593 109.144 108.800 -0.414 0.000 2.283 195 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.280 195 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.280 195 G C 0.732 175.529 174.900 -0.172 0.000 1.029 195 G CA 0.311 45.272 45.100 -0.233 0.000 0.840 195 G HN 0.271 nan 8.290 nan 0.000 0.505 196 W N -0.733 120.376 121.300 -0.319 0.000 2.325 196 W HA -0.001 4.659 4.660 0.000 0.000 0.299 196 W C 1.586 177.786 176.519 -0.531 0.000 1.215 196 W CA 1.375 58.375 57.345 -0.574 0.000 1.244 196 W CB -0.790 28.018 29.460 -1.087 0.000 1.140 196 W HN 0.477 nan 8.180 nan 0.000 0.523 197 F N 0.143 120.261 119.950 0.280 0.000 2.708 197 F HA 0.166 4.693 4.527 -0.001 0.000 0.300 197 F C 1.309 177.179 175.800 0.117 0.000 1.118 197 F CA -1.010 57.098 58.000 0.180 0.000 1.307 197 F CB -0.924 38.181 39.000 0.174 0.000 0.986 197 F HN -0.313 nan 8.300 nan 0.000 0.522 198 D N 1.151 121.653 120.400 0.169 0.000 2.095 198 D HA 0.004 4.644 4.640 -0.001 0.000 0.192 198 D C 2.059 178.430 176.300 0.119 0.000 0.990 198 D CA 2.050 56.120 54.000 0.117 0.000 0.836 198 D CB -0.613 40.220 40.800 0.055 0.000 0.979 198 D HN 0.360 nan 8.370 nan 0.000 0.447 199 G N 0.278 109.144 108.800 0.109 0.000 2.539 199 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.256 199 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.256 199 G C 0.518 175.459 174.900 0.068 0.000 1.233 199 G CA 0.391 45.547 45.100 0.094 0.000 0.936 199 G HN 0.341 nan 8.290 nan 0.000 0.571 200 E N 0.207 120.444 120.200 0.061 0.000 2.447 200 E HA 0.198 4.548 4.350 -0.001 0.000 0.195 200 E C 1.080 177.707 176.600 0.045 0.000 1.028 200 E CA 1.048 57.476 56.400 0.047 0.000 0.876 200 E CB 0.235 29.960 29.700 0.041 0.000 0.885 200 E HN 0.696 nan 8.360 nan 0.000 0.500 201 T N -1.612 112.973 114.554 0.053 0.000 3.504 201 T HA 0.246 4.596 4.350 -0.001 0.000 0.286 201 T C -2.537 172.199 174.700 0.059 0.000 1.530 201 T CA -1.763 60.367 62.100 0.050 0.000 1.652 201 T CB 1.049 69.944 68.868 0.046 0.000 0.895 201 T HN -0.238 nan 8.240 nan 0.000 0.674 202 P HA -0.133 nan 4.420 nan 0.000 0.216 202 P C 1.370 178.709 177.300 0.065 0.000 1.150 202 P CA 1.056 64.194 63.100 0.062 0.000 0.843 202 P CB 0.162 31.887 31.700 0.041 0.000 0.787 203 D N -0.570 119.862 120.400 0.054 0.000 2.117 203 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 203 D C 1.752 178.090 176.300 0.064 0.000 0.987 203 D CA 1.218 55.252 54.000 0.056 0.000 0.829 203 D CB -0.120 40.706 40.800 0.044 0.000 0.961 203 D HN 0.279 nan 8.370 nan 0.000 0.460 204 K N 0.088 120.523 120.400 0.060 0.000 2.062 204 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 204 K C 2.219 178.865 176.600 0.076 0.000 1.051 204 K CA 0.939 57.261 56.287 0.059 0.000 0.941 204 K CB -0.113 32.417 32.500 0.050 0.000 0.719 204 K HN 0.010 nan 8.250 nan 0.000 0.440 205 T N 1.150 115.759 114.554 0.092 0.000 2.708 205 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 205 T C 1.865 176.654 174.700 0.148 0.000 1.037 205 T CA 1.272 63.446 62.100 0.123 0.000 1.146 205 T CB -0.149 68.810 68.868 0.151 0.000 0.865 205 T HN 0.265 nan 8.240 nan 0.000 0.435 206 R N 0.920 121.507 120.500 0.144 0.000 2.081 206 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 206 R C 2.639 179.047 176.300 0.180 0.000 1.131 206 R CA 1.439 57.652 56.100 0.189 0.000 0.960 206 R CB -0.499 29.893 30.300 0.154 0.000 0.856 206 R HN 0.379 nan 8.270 nan 0.000 0.436 207 A N 1.404 124.292 122.820 0.114 0.000 1.908 207 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 207 A C 1.806 179.429 177.584 0.065 0.000 1.181 207 A CA 1.741 53.823 52.037 0.075 0.000 0.627 207 A CB -0.596 18.436 19.000 0.054 0.000 0.818 207 A HN 0.422 nan 8.150 nan 0.000 0.445 208 N N 0.165 118.912 118.700 0.079 0.000 2.106 208 N HA -0.073 4.667 4.740 -0.001 0.000 0.188 208 N C 1.697 177.255 175.510 0.081 0.000 1.029 208 N CA 1.404 54.493 53.050 0.064 0.000 0.848 208 N CB -0.543 37.980 38.487 0.060 0.000 1.007 208 N HN 0.498 nan 8.380 nan 0.000 0.423 209 L N 1.316 122.629 121.223 0.150 0.000 2.187 209 L HA -0.168 4.172 4.340 -0.001 0.000 0.213 209 L C 2.140 179.085 176.870 0.125 0.000 1.100 209 L CA 1.171 56.146 54.840 0.225 0.000 0.765 209 L CB -0.260 42.042 42.059 0.405 0.000 0.904 209 L HN 0.187 nan 8.230 nan 0.000 0.437 210 K N 0.198 120.601 120.400 0.005 0.000 2.062 210 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 210 K C 2.128 178.651 176.600 -0.128 0.000 1.051 210 K CA 1.105 57.250 56.287 -0.237 0.000 0.941 210 K CB -0.052 32.330 32.500 -0.196 0.000 0.719 210 K HN 0.223 nan 8.250 nan 0.000 0.440 211 K N 0.959 121.332 120.400 -0.044 0.000 2.057 211 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 211 K C 2.064 178.658 176.600 -0.011 0.000 1.050 211 K CA 0.816 57.089 56.287 -0.024 0.000 0.935 211 K CB -0.190 32.307 32.500 -0.005 0.000 0.715 211 K HN -0.025 nan 8.250 nan 0.000 0.439 212 L N 2.073 123.301 121.223 0.009 0.000 2.012 212 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 212 L C 2.252 179.141 176.870 0.031 0.000 1.073 212 L CA 1.841 56.697 54.840 0.026 0.000 0.748 212 L CB -0.426 41.665 42.059 0.052 0.000 0.891 212 L HN 0.093 nan 8.230 nan 0.000 0.431 213 K N -1.292 119.118 120.400 0.017 0.000 2.001 213 K HA -0.223 4.097 4.320 -0.001 0.000 0.214 213 K C 1.873 178.474 176.600 0.002 0.000 1.050 213 K CA 2.391 58.684 56.287 0.010 0.000 0.934 213 K CB -0.496 31.936 32.500 -0.112 0.000 0.718 213 K HN 0.418 nan 8.250 nan 0.000 0.443 214 T N 2.590 117.127 114.554 -0.029 0.000 2.684 214 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 214 T C 1.815 176.532 174.700 0.029 0.000 1.036 214 T CA 1.295 63.392 62.100 -0.005 0.000 1.148 214 T CB -0.161 68.696 68.868 -0.018 0.000 0.863 214 T HN 0.113 nan 8.240 nan 0.000 0.436 215 L N 0.758 121.999 121.223 0.030 0.000 1.990 215 L HA -0.103 4.237 4.340 -0.001 0.000 0.213 215 L C 2.537 179.463 176.870 0.095 0.000 1.072 215 L CA 1.918 56.788 54.840 0.051 0.000 0.755 215 L CB -1.194 40.880 42.059 0.024 0.000 0.889 215 L HN 0.411 nan 8.230 nan 0.000 0.432 216 M N -0.798 118.853 119.600 0.086 0.000 2.106 216 M HA -0.242 4.237 4.480 -0.001 0.000 0.259 216 M C 2.337 178.718 176.300 0.135 0.000 1.068 216 M CA 1.954 57.331 55.300 0.128 0.000 1.100 216 M CB 0.082 32.741 32.600 0.099 0.000 1.351 216 M HN 0.163 nan 8.290 nan 0.000 0.404 217 S N 0.801 116.551 115.700 0.082 0.000 2.348 217 S HA -0.082 4.388 4.470 -0.001 0.000 0.221 217 S C 2.064 176.686 174.600 0.038 0.000 1.033 217 S CA 1.309 59.537 58.200 0.047 0.000 1.010 217 S CB -0.647 62.576 63.200 0.038 0.000 0.891 217 S HN 0.703 nan 8.310 nan 0.000 0.442 218 A N 1.502 124.363 122.820 0.068 0.000 1.873 218 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 218 A C 1.916 179.553 177.584 0.090 0.000 1.193 218 A CA 1.834 53.912 52.037 0.069 0.000 0.629 218 A CB -1.091 17.961 19.000 0.087 0.000 0.826 218 A HN 0.456 nan 8.150 nan 0.000 0.447 219 F N 0.767 120.717 119.950 0.000 0.000 2.025 219 F HA -0.209 4.318 4.527 -0.001 0.000 0.297 219 F C 2.017 177.812 175.800 -0.008 0.000 1.132 219 F CA 2.061 60.069 58.000 0.013 0.000 1.191 219 F CB -0.593 38.430 39.000 0.039 0.000 0.963 219 F HN 0.150 nan 8.300 nan 0.000 0.481 220 L N -0.151 121.008 121.223 -0.106 0.000 2.127 220 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 220 L C 2.525 179.236 176.870 -0.266 0.000 1.089 220 L CA 1.291 55.980 54.840 -0.252 0.000 0.757 220 L CB -0.737 41.254 42.059 -0.114 0.000 0.899 220 L HN 0.280 nan 8.230 nan 0.000 0.434 221 I N -1.022 119.415 120.570 -0.221 0.000 2.233 221 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 221 I C 2.466 178.439 176.117 -0.241 0.000 1.093 221 I CA 0.893 62.011 61.300 -0.304 0.000 1.380 221 I CB -0.182 37.645 38.000 -0.289 0.000 1.067 221 I HN -0.001 nan 8.210 nan 0.000 0.413 222 V N 0.953 120.764 119.914 -0.171 0.000 2.261 222 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 222 V C 2.445 178.442 176.094 -0.163 0.000 1.047 222 V CA 1.791 64.019 62.300 -0.120 0.000 1.015 222 V CB -0.683 31.100 31.823 -0.067 0.000 0.642 222 V HN 0.361 nan 8.190 nan 0.000 0.446 223 L N 1.652 122.692 121.223 -0.305 0.000 1.990 223 L HA -0.114 4.226 4.340 -0.001 0.000 0.213 223 L C 2.346 179.121 176.870 -0.157 0.000 1.072 223 L CA 2.666 57.327 54.840 -0.298 0.000 0.755 223 L CB -1.519 40.208 42.059 -0.553 0.000 0.889 223 L HN 0.289 nan 8.230 nan 0.000 0.432 224 G N -0.680 108.013 108.800 -0.178 0.000 2.450 224 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 224 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 224 G C 1.660 176.548 174.900 -0.020 0.000 1.130 224 G CA 1.033 46.072 45.100 -0.101 0.000 0.760 224 G HN 0.454 nan 8.290 nan 0.000 0.557 225 L N -0.249 120.943 121.223 -0.052 0.000 2.156 225 L HA 0.092 4.432 4.340 -0.001 0.000 0.208 225 L C 2.851 179.804 176.870 0.138 0.000 1.095 225 L CA 0.293 55.165 54.840 0.053 0.000 0.770 225 L CB -0.217 41.855 42.059 0.022 0.000 0.914 225 L HN 0.221 nan 8.230 nan 0.000 0.439 226 L N -1.021 120.234 121.223 0.052 0.000 1.988 226 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 226 L C 2.595 179.499 176.870 0.055 0.000 1.071 226 L CA 1.612 56.475 54.840 0.039 0.000 0.744 226 L CB -1.086 40.968 42.059 -0.007 0.000 0.893 226 L HN 0.205 nan 8.230 nan 0.000 0.433 227 T N 0.172 114.761 114.554 0.058 0.000 2.737 227 T HA -0.264 4.086 4.350 -0.001 0.000 0.269 227 T C 1.574 176.397 174.700 0.205 0.000 1.040 227 T CA 1.740 63.890 62.100 0.083 0.000 1.142 227 T CB -0.473 68.475 68.868 0.132 0.000 0.861 227 T HN 0.184 nan 8.240 nan 0.000 0.456 228 F N 2.137 122.136 119.950 0.081 0.000 2.026 228 F HA -0.032 4.495 4.527 -0.000 0.000 0.296 228 F C 2.536 178.387 175.800 0.084 0.000 1.133 228 F CA 1.520 59.584 58.000 0.108 0.000 1.188 228 F CB -1.108 37.938 39.000 0.076 0.000 0.968 228 F HN 0.178 nan 8.300 nan 0.000 0.476 229 G N -0.320 108.515 108.800 0.058 0.000 2.469 229 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 229 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 229 G C 1.817 176.625 174.900 -0.154 0.000 1.150 229 G CA 1.316 46.356 45.100 -0.100 0.000 0.763 229 G HN 0.720 nan 8.290 nan 0.000 0.561 230 A N 0.428 123.176 122.820 -0.121 0.000 1.849 230 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 230 A C 2.222 179.667 177.584 -0.231 0.000 1.202 230 A CA 1.884 53.803 52.037 -0.197 0.000 0.629 230 A CB -0.928 17.907 19.000 -0.274 0.000 0.834 230 A HN 0.401 nan 8.150 nan 0.000 0.447 231 Y N -0.139 120.064 120.300 -0.163 0.000 2.207 231 Y HA -0.196 4.353 4.550 -0.001 0.000 0.287 231 Y C 2.645 178.399 175.900 -0.244 0.000 1.156 231 Y CA 1.428 59.423 58.100 -0.174 0.000 1.182 231 Y CB -0.797 37.553 38.460 -0.185 0.000 0.979 231 Y HN 0.095 nan 8.280 nan 0.000 0.521 232 V N 0.139 119.915 119.914 -0.230 0.000 2.237 232 V HA -0.342 3.778 4.120 -0.001 0.000 0.245 232 V C 2.418 178.357 176.094 -0.258 0.000 1.046 232 V CA 2.233 64.319 62.300 -0.357 0.000 1.007 232 V CB -0.655 30.829 31.823 -0.565 0.000 0.638 232 V HN 0.310 nan 8.190 nan 0.000 0.445 233 K N 0.094 120.365 120.400 -0.215 0.000 2.020 233 K HA -0.270 4.049 4.320 -0.001 0.000 0.212 233 K C 2.272 178.791 176.600 -0.135 0.000 1.050 233 K CA 2.016 58.203 56.287 -0.166 0.000 0.929 233 K CB -0.198 32.222 32.500 -0.133 0.000 0.714 233 K HN 0.403 nan 8.250 nan 0.000 0.443 234 K N -0.633 119.699 120.400 -0.112 0.000 2.044 234 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 234 K C 2.211 178.762 176.600 -0.081 0.000 1.049 234 K CA 1.513 57.755 56.287 -0.075 0.000 0.927 234 K CB -0.395 32.077 32.500 -0.047 0.000 0.713 234 K HN 0.377 nan 8.250 nan 0.000 0.443 235 G N 1.455 110.203 108.800 -0.088 0.000 2.440 235 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 235 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 235 G C 1.391 176.192 174.900 -0.166 0.000 1.154 235 G CA 0.601 45.635 45.100 -0.110 0.000 0.767 235 G HN 0.138 nan 8.290 nan 0.000 0.552 236 L N 0.223 121.339 121.223 -0.178 0.000 2.549 236 L HA 0.065 4.404 4.340 -0.001 0.000 0.229 236 L C 2.035 178.824 176.870 -0.135 0.000 1.158 236 L CA 0.605 55.340 54.840 -0.174 0.000 0.842 236 L CB -0.057 41.888 42.059 -0.191 0.000 0.952 236 L HN 0.330 nan 8.230 nan 0.000 0.452 237 E N -0.612 119.512 120.200 -0.126 0.000 2.501 237 E HA 0.044 4.394 4.350 -0.001 0.000 0.201 237 E C 0.091 176.623 176.600 -0.113 0.000 1.016 237 E CA -0.110 56.233 56.400 -0.095 0.000 0.920 237 E CB 0.387 30.045 29.700 -0.069 0.000 1.023 237 E HN 0.506 nan 8.360 nan 0.000 0.474 238 Q N 1.262 120.930 119.800 -0.221 0.000 2.810 238 Q HA 0.074 4.413 4.340 -0.001 0.000 0.236 238 Q C 0.774 176.584 176.000 -0.317 0.000 1.278 238 Q CA 0.006 55.523 55.803 -0.477 0.000 1.065 238 Q CB 0.343 28.463 28.738 -1.030 0.000 1.364 238 Q HN 0.172 nan 8.270 nan 0.000 0.570 239 T N -3.652 110.857 114.554 -0.075 0.000 3.051 239 T HA -0.037 4.313 4.350 -0.001 0.000 0.255 239 T C 0.699 175.455 174.700 0.094 0.000 1.085 239 T CA -0.162 61.941 62.100 0.004 0.000 1.109 239 T CB 0.237 69.108 68.868 0.005 0.000 0.921 239 T HN 0.229 nan 8.240 nan 0.000 0.488 240 D N 4.035 124.544 120.400 0.183 0.000 2.363 240 D HA 0.091 4.731 4.640 -0.001 0.000 0.263 240 D C -1.191 175.234 176.300 0.208 0.000 1.258 240 D CA -1.715 52.386 54.000 0.168 0.000 0.907 240 D CB 1.643 42.514 40.800 0.119 0.000 1.107 240 D HN 0.176 nan 8.370 nan 0.000 0.495 241 P HA -0.050 nan 4.420 nan 0.000 0.233 241 P C 0.488 177.831 177.300 0.072 0.000 1.167 241 P CA 0.405 63.578 63.100 0.121 0.000 0.770 241 P CB 0.573 32.327 31.700 0.089 0.000 0.837 242 N N -0.168 118.550 118.700 0.030 0.000 2.353 242 N HA 0.121 4.861 4.740 -0.001 0.000 0.185 242 N C 0.773 176.231 175.510 -0.086 0.000 1.098 242 N CA 0.211 53.253 53.050 -0.014 0.000 0.872 242 N CB 0.584 39.063 38.487 -0.013 0.000 0.970 242 N HN 0.297 nan 8.380 nan 0.000 0.467 243 I N 1.064 121.525 120.570 -0.181 0.000 2.353 243 I HA 0.070 4.239 4.170 -0.001 0.000 0.293 243 I C -0.051 175.750 176.117 -0.527 0.000 0.992 243 I CA -0.703 60.310 61.300 -0.479 0.000 1.268 243 I CB 1.317 38.742 38.000 -0.958 0.000 1.387 243 I HN -0.231 nan 8.210 nan 0.000 0.478 244 D N 5.567 125.756 120.400 -0.351 0.000 2.494 244 D HA 0.134 4.774 4.640 -0.001 0.000 0.217 244 D C 0.554 176.709 176.300 -0.242 0.000 1.153 244 D CA -0.058 53.831 54.000 -0.185 0.000 0.954 244 D CB 0.302 41.107 40.800 0.008 0.000 1.034 244 D HN 0.314 nan 8.370 nan 0.000 0.518 245 Y N 2.213 122.287 120.300 -0.376 0.000 2.242 245 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 245 Y C 2.330 178.049 175.900 -0.301 0.000 1.137 245 Y CA 0.893 58.761 58.100 -0.387 0.000 1.181 245 Y CB -0.266 37.864 38.460 -0.550 0.000 0.989 245 Y HN 0.271 nan 8.280 nan 0.000 0.527 246 K N 0.384 120.524 120.400 -0.433 0.000 2.074 246 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 246 K C 0.586 177.065 176.600 -0.202 0.000 1.048 246 K CA 1.912 58.090 56.287 -0.181 0.000 0.926 246 K CB -0.654 31.765 32.500 -0.136 0.000 0.713 246 K HN 0.424 nan 8.250 nan 0.000 0.444 247 Y N -0.965 119.390 120.300 0.091 0.000 2.636 247 Y HA 0.230 4.780 4.550 -0.000 0.000 0.260 247 Y C 0.980 176.997 175.900 0.196 0.000 1.177 247 Y CA -0.758 57.435 58.100 0.156 0.000 1.209 247 Y CB -0.178 38.369 38.460 0.144 0.000 1.166 247 Y HN -0.003 nan 8.280 nan 0.000 0.531 248 F N 1.676 121.692 119.950 0.111 0.000 2.069 248 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 248 F C 1.807 177.652 175.800 0.074 0.000 1.113 248 F CA 1.889 59.916 58.000 0.044 0.000 1.214 248 F CB -0.120 38.863 39.000 -0.028 0.000 0.978 248 F HN 0.068 nan 8.300 nan 0.000 0.474 249 D N -1.129 119.321 120.400 0.085 0.000 2.144 249 D HA -0.248 4.392 4.640 -0.001 0.000 0.199 249 D C 2.060 178.360 176.300 -0.000 0.000 0.984 249 D CA 1.521 55.512 54.000 -0.015 0.000 0.834 249 D CB -0.774 40.097 40.800 0.118 0.000 0.955 249 D HN 0.424 nan 8.370 nan 0.000 0.465 250 Y N 1.925 122.223 120.300 -0.003 0.000 2.181 250 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 250 Y C 0.781 176.656 175.900 -0.040 0.000 1.146 250 Y CA 1.150 59.263 58.100 0.021 0.000 1.164 250 Y CB -0.041 38.490 38.460 0.119 0.000 0.982 250 Y HN -0.246 nan 8.280 nan 0.000 0.515 251 K N 1.645 121.963 120.400 -0.136 0.000 2.715 251 K HA 0.094 4.414 4.320 -0.001 0.000 0.248 251 K C 0.480 176.854 176.600 -0.376 0.000 1.276 251 K CA 0.205 56.327 56.287 -0.275 0.000 1.209 251 K CB 0.076 32.521 32.500 -0.092 0.000 1.509 251 K HN 0.445 nan 8.250 nan 0.000 0.261 252 R N -1.044 119.208 120.500 -0.413 0.000 3.246 252 R HA 0.044 4.383 4.340 -0.001 0.000 0.144 252 R C 0.395 176.485 176.300 -0.351 0.000 0.772 252 R CA 0.246 56.136 56.100 -0.350 0.000 1.364 252 R CB 0.912 31.041 30.300 -0.285 0.000 1.665 252 R HN 0.071 nan 8.270 nan 0.000 0.520 253 T N 0.571 114.906 114.554 -0.365 0.000 3.460 253 T HA 0.184 4.534 4.350 -0.001 0.000 0.304 253 T C -0.738 173.797 174.700 -0.274 0.000 0.991 253 T CA -0.399 61.528 62.100 -0.288 0.000 0.975 253 T CB 0.248 69.046 68.868 -0.117 0.000 1.196 253 T HN 0.248 nan 8.240 nan 0.000 0.490 254 H N 0.496 119.321 119.070 -0.407 0.000 2.756 254 H HA -0.175 4.380 4.556 -0.001 0.000 0.315 254 H C 0.453 175.534 175.328 -0.412 0.000 1.210 254 H CA 1.845 57.566 56.048 -0.545 0.000 1.150 254 H CB -2.263 27.378 29.762 -0.201 0.000 1.463 254 H HN 1.017 nan 8.280 nan 0.000 0.427 255 H N 0.000 118.816 119.070 -0.423 0.000 2.539 255 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 255 H CA 0.000 nan 56.048 nan 0.000 1.023 255 H CB 0.000 nan 29.762 nan 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496