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 3bb1_1_G DATA FIRST_RESID 2 DATA SEQUENCE ASQQQTVRGW SGINTFAPAT QTKLLELLGN LKQEDVNSLT ILVMGKGGVG DATA SEQUENCE KSSTVNSIIG ERVVSISPFQ SEGPRPVMVS RSRAGFTLNI IDTPGLIEGG DATA SEQUENCE YINDMALNII KSFLLDKTID VLLYVDRLDA YRVDNLDKLV AKAITDSFGK DATA SEQUENCE GIWNKAIVAL THAQFSPPDG LPYDEFFSKR SEALLQVVRS GASLXXXXXX DATA SEQUENCE SDIPVVLIEN SGRCNKNDSD EKVLPNGIAW IPHLVQTITE VALNKSESIF DATA SEQUENCE VDKNLID 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 S N 0.408 116.110 115.700 0.003 0.000 2.619 3 S HA 0.652 5.122 4.470 0.000 0.000 0.280 3 S C -1.009 173.593 174.600 0.004 0.000 1.150 3 S CA -0.384 57.818 58.200 0.003 0.000 0.978 3 S CB 1.089 64.291 63.200 0.003 0.000 1.041 3 S HN 0.805 nan 8.310 nan 0.000 0.485 4 Q N 2.214 122.017 119.800 0.004 0.000 2.378 4 Q HA 0.544 4.885 4.340 0.000 0.000 0.276 4 Q C -1.287 174.716 176.000 0.005 0.000 1.083 4 Q CA -1.213 54.592 55.803 0.004 0.000 0.856 4 Q CB 1.237 29.978 28.738 0.004 0.000 1.383 4 Q HN 0.569 nan 8.270 nan 0.000 0.458 5 Q N 1.568 121.371 119.800 0.005 0.000 2.372 5 Q HA 0.211 4.551 4.340 0.000 0.000 0.259 5 Q C -1.357 174.647 176.000 0.006 0.000 0.993 5 Q CA -0.169 55.638 55.803 0.006 0.000 0.854 5 Q CB 1.481 30.222 28.738 0.005 0.000 1.231 5 Q HN 0.455 nan 8.270 nan 0.000 0.462 6 Q N 1.167 120.972 119.800 0.008 0.000 2.227 6 Q HA 0.601 4.941 4.340 0.000 0.000 0.245 6 Q C -0.937 175.069 176.000 0.010 0.000 0.926 6 Q CA -0.374 55.434 55.803 0.009 0.000 0.895 6 Q CB 1.465 30.210 28.738 0.012 0.000 1.230 6 Q HN 0.545 nan 8.270 nan 0.000 0.450 7 T N 2.073 116.632 114.554 0.008 0.000 2.807 7 T HA 0.705 5.055 4.350 0.000 0.000 0.279 7 T C -0.958 173.748 174.700 0.010 0.000 0.993 7 T CA -0.187 61.918 62.100 0.009 0.000 0.970 7 T CB 0.624 69.496 68.868 0.006 0.000 0.950 7 T HN 0.612 nan 8.240 nan 0.000 0.441 8 V N 2.978 122.901 119.914 0.015 0.000 3.160 8 V HA 0.652 4.772 4.120 0.000 0.000 0.310 8 V C 1.190 177.298 176.094 0.022 0.000 1.181 8 V CA -1.199 61.113 62.300 0.020 0.000 1.047 8 V CB 1.726 33.571 31.823 0.035 0.000 1.068 8 V HN 0.868 nan 8.190 nan 0.000 0.441 9 R N 1.534 122.047 120.500 0.022 0.000 2.062 9 R HA 0.213 4.553 4.340 0.000 0.000 0.231 9 R C 1.335 177.659 176.300 0.040 0.000 1.136 9 R CA 1.770 57.879 56.100 0.015 0.000 0.948 9 R CB -0.224 30.068 30.300 -0.014 0.000 0.845 9 R HN 1.041 nan 8.270 nan 0.000 0.430 10 G N -2.157 106.694 108.800 0.085 0.000 5.077 10 G HA2 0.177 4.137 3.960 0.000 0.000 0.230 10 G HA3 0.177 4.137 3.960 0.000 0.000 0.230 10 G C -1.369 173.700 174.900 0.280 0.000 0.924 10 G CA -0.523 44.658 45.100 0.134 0.000 0.770 10 G HN 0.277 nan 8.290 nan 0.000 0.512 11 W N 0.726 122.029 121.300 0.006 0.000 3.400 11 W HA -0.217 4.443 4.660 0.000 0.000 0.439 11 W C 0.825 177.332 176.519 -0.019 0.000 1.741 11 W CA -0.314 57.032 57.345 0.003 0.000 0.592 11 W CB -1.631 27.848 29.460 0.032 0.000 2.900 11 W HN 0.557 nan 8.180 nan 0.000 0.702 12 S N 0.257 116.121 115.700 0.272 0.000 2.548 12 S HA 0.244 4.714 4.470 0.000 0.000 0.215 12 S C 1.817 176.372 174.600 -0.076 0.000 0.976 12 S CA 0.824 59.050 58.200 0.042 0.000 0.908 12 S CB 0.454 63.674 63.200 0.033 0.000 0.781 12 S HN 0.724 nan 8.310 nan 0.000 0.519 13 G N 2.714 111.517 108.800 0.005 0.000 2.421 13 G HA2 -0.012 3.948 3.960 0.000 0.000 0.217 13 G HA3 -0.012 3.948 3.960 0.000 0.000 0.217 13 G C 1.346 175.832 174.900 -0.691 0.000 1.143 13 G CA 0.684 45.660 45.100 -0.205 0.000 0.784 13 G HN 0.477 nan 8.290 nan 0.000 0.541 14 I N 1.975 122.002 120.570 -0.905 0.000 2.181 14 I HA -0.246 3.924 4.170 0.000 0.000 0.247 14 I C 2.189 177.998 176.117 -0.512 0.000 1.081 14 I CA 1.352 62.175 61.300 -0.793 0.000 1.340 14 I CB -0.784 36.727 38.000 -0.814 0.000 1.036 14 I HN 0.169 nan 8.210 nan 0.000 0.417 15 N N 0.700 119.166 118.700 -0.390 0.000 2.272 15 N HA -0.146 4.594 4.740 0.000 0.000 0.185 15 N C 1.793 177.179 175.510 -0.206 0.000 1.014 15 N CA 1.906 54.819 53.050 -0.228 0.000 0.870 15 N CB -0.581 37.807 38.487 -0.165 0.000 0.975 15 N HN 0.563 nan 8.380 nan 0.000 0.433 16 T N -2.535 111.831 114.554 -0.313 0.000 3.100 16 T HA 0.109 4.459 4.350 0.000 0.000 0.253 16 T C 0.641 175.236 174.700 -0.175 0.000 1.118 16 T CA -0.179 61.779 62.100 -0.237 0.000 1.058 16 T CB -0.284 68.434 68.868 -0.249 0.000 0.953 16 T HN -0.173 nan 8.240 nan 0.000 0.515 17 F N 2.527 122.415 119.950 -0.103 0.000 2.399 17 F HA 0.629 5.156 4.527 0.000 0.000 0.313 17 F C 1.250 176.988 175.800 -0.102 0.000 1.202 17 F CA -1.878 56.054 58.000 -0.113 0.000 1.192 17 F CB -0.112 38.797 39.000 -0.151 0.000 1.256 17 F HN 0.160 nan 8.300 nan 0.000 0.558 18 A N 2.442 125.338 122.820 0.126 0.000 2.498 18 A HA 0.215 4.535 4.320 0.000 0.000 0.239 18 A C -1.604 175.987 177.584 0.011 0.000 1.068 18 A CA -0.949 51.104 52.037 0.027 0.000 0.766 18 A CB -0.490 18.499 19.000 -0.019 0.000 1.003 18 A HN 0.565 nan 8.150 nan 0.000 0.497 19 P HA -0.306 nan 4.420 nan 0.000 0.217 19 P C 1.744 179.022 177.300 -0.035 0.000 1.162 19 P CA 2.905 65.993 63.100 -0.021 0.000 0.901 19 P CB 0.080 31.766 31.700 -0.023 0.000 0.793 20 A N -1.285 121.510 122.820 -0.042 0.000 1.908 20 A HA -0.215 4.105 4.320 0.000 0.000 0.218 20 A C 2.242 179.777 177.584 -0.082 0.000 1.181 20 A CA 2.672 54.675 52.037 -0.055 0.000 0.627 20 A CB -1.903 17.066 19.000 -0.052 0.000 0.818 20 A HN 0.209 nan 8.150 nan 0.000 0.445 21 T N 0.140 114.628 114.554 -0.109 0.000 2.652 21 T HA -0.241 4.109 4.350 0.000 0.000 0.267 21 T C 2.054 176.662 174.700 -0.153 0.000 1.039 21 T CA 1.840 63.829 62.100 -0.185 0.000 1.153 21 T CB -0.381 68.299 68.868 -0.315 0.000 0.863 21 T HN 0.633 nan 8.240 nan 0.000 0.428 22 Q N 0.376 120.135 119.800 -0.069 0.000 2.077 22 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 22 Q C 2.692 178.646 176.000 -0.076 0.000 0.989 22 Q CA 1.765 57.543 55.803 -0.041 0.000 0.853 22 Q CB -0.542 28.185 28.738 -0.018 0.000 0.907 22 Q HN 0.454 nan 8.270 nan 0.000 0.418 23 T N 0.965 115.478 114.554 -0.068 0.000 2.737 23 T HA -0.188 4.162 4.350 0.000 0.000 0.269 23 T C 1.576 176.230 174.700 -0.075 0.000 1.040 23 T CA 1.573 63.634 62.100 -0.065 0.000 1.142 23 T CB -0.084 68.752 68.868 -0.053 0.000 0.861 23 T HN 0.236 nan 8.240 nan 0.000 0.456 24 K N 0.262 120.607 120.400 -0.091 0.000 2.007 24 K HA 0.091 4.411 4.320 0.000 0.000 0.206 24 K C 2.167 178.704 176.600 -0.106 0.000 1.047 24 K CA 0.718 56.948 56.287 -0.095 0.000 0.937 24 K CB -0.351 32.085 32.500 -0.108 0.000 0.718 24 K HN 0.094 nan 8.250 nan 0.000 0.438 25 L N 1.260 122.405 121.223 -0.129 0.000 2.021 25 L HA -0.234 4.106 4.340 0.000 0.000 0.215 25 L C 2.164 178.971 176.870 -0.105 0.000 1.074 25 L CA 1.657 56.426 54.840 -0.119 0.000 0.760 25 L CB -0.531 41.447 42.059 -0.134 0.000 0.889 25 L HN 0.169 nan 8.230 nan 0.000 0.433 26 L N -1.172 119.991 121.223 -0.100 0.000 2.131 26 L HA -0.220 4.120 4.340 0.000 0.000 0.210 26 L C 2.515 179.334 176.870 -0.086 0.000 1.092 26 L CA 1.222 56.008 54.840 -0.089 0.000 0.759 26 L CB -0.499 41.515 42.059 -0.076 0.000 0.903 26 L HN 0.387 nan 8.230 nan 0.000 0.435 27 E N 0.375 120.526 120.200 -0.080 0.000 2.204 27 E HA -0.181 4.169 4.350 0.000 0.000 0.194 27 E C 2.229 178.776 176.600 -0.089 0.000 0.989 27 E CA 0.692 57.048 56.400 -0.073 0.000 0.824 27 E CB 0.140 29.802 29.700 -0.062 0.000 0.756 27 E HN 0.489 nan 8.360 nan 0.000 0.477 28 L N 0.102 121.261 121.223 -0.108 0.000 2.127 28 L HA -0.073 4.267 4.340 0.000 0.000 0.203 28 L C 2.390 179.141 176.870 -0.198 0.000 1.080 28 L CA 0.371 55.135 54.840 -0.127 0.000 0.768 28 L CB -0.272 41.719 42.059 -0.113 0.000 0.924 28 L HN 0.168 nan 8.230 nan 0.000 0.444 29 L N -0.073 121.002 121.223 -0.246 0.000 2.043 29 L HA -0.206 4.134 4.340 0.000 0.000 0.212 29 L C 2.649 179.346 176.870 -0.288 0.000 1.075 29 L CA 1.573 56.160 54.840 -0.423 0.000 0.752 29 L CB -1.356 40.533 42.059 -0.282 0.000 0.891 29 L HN 0.376 nan 8.230 nan 0.000 0.432 30 G N -0.141 108.565 108.800 -0.156 0.000 2.433 30 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 30 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 30 G C 1.349 176.197 174.900 -0.086 0.000 1.186 30 G CA 0.840 45.884 45.100 -0.093 0.000 0.779 30 G HN 0.317 nan 8.290 nan 0.000 0.543 31 N N 0.573 119.217 118.700 -0.092 0.000 2.094 31 N HA -0.082 4.658 4.740 0.000 0.000 0.191 31 N C 2.267 177.741 175.510 -0.061 0.000 1.023 31 N CA 0.838 53.849 53.050 -0.066 0.000 0.857 31 N CB -0.478 37.969 38.487 -0.066 0.000 1.013 31 N HN 0.325 nan 8.380 nan 0.000 0.426 32 L N 0.712 121.872 121.223 -0.105 0.000 1.994 32 L HA -0.166 4.174 4.340 0.000 0.000 0.208 32 L C 2.257 179.124 176.870 -0.005 0.000 1.071 32 L CA 1.143 55.940 54.840 -0.072 0.000 0.745 32 L CB -0.375 41.569 42.059 -0.191 0.000 0.892 32 L HN 0.089 nan 8.230 nan 0.000 0.431 33 K N 0.106 120.494 120.400 -0.020 0.000 2.020 33 K HA -0.273 4.047 4.320 0.000 0.000 0.212 33 K C 1.939 178.553 176.600 0.023 0.000 1.050 33 K CA 1.468 57.779 56.287 0.039 0.000 0.929 33 K CB -0.660 31.861 32.500 0.036 0.000 0.714 33 K HN 0.368 nan 8.250 nan 0.000 0.443 34 Q N 0.795 120.596 119.800 0.000 0.000 2.242 34 Q HA -0.192 4.148 4.340 0.000 0.000 0.211 34 Q C 0.306 176.310 176.000 0.008 0.000 0.992 34 Q CA 1.533 57.336 55.803 0.001 0.000 0.889 34 Q CB 0.188 28.919 28.738 -0.011 0.000 0.913 34 Q HN 0.206 nan 8.270 nan 0.000 0.422 35 E N 0.426 120.633 120.200 0.012 0.000 2.423 35 E HA 0.040 4.390 4.350 0.000 0.000 0.198 35 E C -0.575 176.042 176.600 0.028 0.000 1.038 35 E CA -0.008 56.402 56.400 0.017 0.000 1.011 35 E CB 0.393 30.102 29.700 0.015 0.000 1.118 35 E HN 0.277 nan 8.360 nan 0.000 0.451 36 D N -0.108 120.313 120.400 0.035 0.000 2.983 36 D HA -0.150 4.490 4.640 0.000 0.000 0.225 36 D C -0.411 175.926 176.300 0.063 0.000 1.174 36 D CA 0.552 54.578 54.000 0.043 0.000 0.831 36 D CB -1.345 39.471 40.800 0.026 0.000 1.104 36 D HN 0.071 nan 8.370 nan 0.000 0.421 37 V N 1.744 121.712 119.914 0.091 0.000 2.299 37 V HA 0.130 4.250 4.120 0.000 0.000 0.255 37 V C 1.322 177.574 176.094 0.265 0.000 1.100 37 V CA -0.366 62.019 62.300 0.142 0.000 0.938 37 V CB 1.023 32.931 31.823 0.142 0.000 1.139 37 V HN 0.124 nan 8.190 nan 0.000 0.490 38 N N 2.631 121.443 118.700 0.187 0.000 2.336 38 N HA 0.057 4.797 4.740 0.000 0.000 0.189 38 N C 0.513 175.987 175.510 -0.059 0.000 1.113 38 N CA 0.352 53.513 53.050 0.185 0.000 0.858 38 N CB 0.849 39.377 38.487 0.068 0.000 0.970 38 N HN 0.736 nan 8.380 nan 0.000 0.471 39 S N -0.439 115.163 115.700 -0.163 0.000 2.578 39 S HA 0.594 5.064 4.470 0.000 0.000 0.272 39 S C -1.698 172.757 174.600 -0.242 0.000 1.145 39 S CA -0.907 56.972 58.200 -0.536 0.000 0.835 39 S CB 1.896 64.894 63.200 -0.337 0.000 1.104 39 S HN -0.047 nan 8.310 nan 0.000 0.458 40 L N 1.289 122.349 121.223 -0.273 0.000 2.470 40 L HA 0.718 5.058 4.340 0.000 0.000 0.268 40 L C -0.823 176.012 176.870 -0.059 0.000 0.964 40 L CA 0.187 55.010 54.840 -0.027 0.000 0.839 40 L CB 2.337 44.514 42.059 0.196 0.000 1.276 40 L HN 1.018 nan 8.230 nan 0.000 0.403 41 T N 5.443 119.976 114.554 -0.036 0.000 2.779 41 T HA 0.679 5.029 4.350 0.000 0.000 0.280 41 T C -0.256 174.428 174.700 -0.027 0.000 0.987 41 T CA -0.169 61.907 62.100 -0.040 0.000 0.966 41 T CB 0.894 69.736 68.868 -0.044 0.000 0.933 41 T HN 0.324 nan 8.240 nan 0.000 0.442 42 I N 3.769 124.326 120.570 -0.022 0.000 2.410 42 I HA 0.342 4.513 4.170 0.000 0.000 0.286 42 I C -0.911 175.186 176.117 -0.033 0.000 1.009 42 I CA -0.990 60.300 61.300 -0.016 0.000 1.111 42 I CB 1.744 39.752 38.000 0.014 0.000 1.262 42 I HN 0.323 nan 8.210 nan 0.000 0.443 43 L N 8.661 129.845 121.223 -0.066 0.000 2.264 43 L HA 0.468 4.808 4.340 0.000 0.000 0.289 43 L C -0.555 176.280 176.870 -0.058 0.000 1.044 43 L CA -0.196 54.594 54.840 -0.083 0.000 0.807 43 L CB 1.387 43.340 42.059 -0.177 0.000 1.192 43 L HN 0.295 nan 8.230 nan 0.000 0.425 44 V N 7.048 126.938 119.914 -0.040 0.000 2.328 44 V HA 0.522 4.642 4.120 0.000 0.000 0.278 44 V C 0.226 176.292 176.094 -0.046 0.000 1.021 44 V CA -0.314 61.967 62.300 -0.031 0.000 0.838 44 V CB 0.997 32.809 31.823 -0.018 0.000 0.999 44 V HN 0.810 nan 8.190 nan 0.000 0.447 45 M N 3.355 122.920 119.600 -0.059 0.000 2.619 45 M HA 0.907 5.387 4.480 0.000 0.000 0.297 45 M C 0.167 176.343 176.300 -0.206 0.000 1.229 45 M CA -0.456 54.801 55.300 -0.072 0.000 0.860 45 M CB 2.834 35.438 32.600 0.007 0.000 1.741 45 M HN 0.781 nan 8.290 nan 0.000 0.462 46 G N 0.690 109.372 108.800 -0.198 0.000 2.322 46 G HA2 0.278 4.238 3.960 0.000 0.000 0.295 46 G HA3 0.278 4.238 3.960 0.000 0.000 0.295 46 G C -1.837 172.972 174.900 -0.152 0.000 1.369 46 G CA -1.051 43.851 45.100 -0.330 0.000 0.821 46 G HN 0.596 nan 8.290 nan 0.000 0.536 47 K N -0.636 119.686 120.400 -0.130 0.000 2.457 47 K HA 0.344 4.664 4.320 0.000 0.000 0.269 47 K C 0.992 177.551 176.600 -0.068 0.000 0.969 47 K CA 0.762 57.013 56.287 -0.059 0.000 0.921 47 K CB 0.269 32.748 32.500 -0.036 0.000 0.940 47 K HN 0.684 nan 8.250 nan 0.000 0.517 48 G N -0.864 107.907 108.800 -0.048 0.000 2.448 48 G HA2 0.422 4.382 3.960 0.000 0.000 0.285 48 G HA3 0.422 4.382 3.960 0.000 0.000 0.285 48 G C 0.520 175.392 174.900 -0.047 0.000 1.176 48 G CA -0.081 44.991 45.100 -0.046 0.000 0.852 48 G HN 0.765 nan 8.290 nan 0.000 0.530 49 G N -0.928 107.846 108.800 -0.043 0.000 2.198 49 G HA2 -0.116 3.844 3.960 0.000 0.000 0.260 49 G HA3 -0.116 3.844 3.960 0.000 0.000 0.260 49 G C 0.807 175.683 174.900 -0.040 0.000 1.025 49 G CA 1.023 46.099 45.100 -0.041 0.000 0.769 49 G HN 1.942 nan 8.290 nan 0.000 0.507 50 V N -3.663 116.228 119.914 -0.038 0.000 3.578 50 V HA 0.679 4.799 4.120 0.000 0.000 0.290 50 V C 1.628 177.738 176.094 0.027 0.000 1.376 50 V CA 0.921 63.205 62.300 -0.027 0.000 1.083 50 V CB 0.220 32.005 31.823 -0.064 0.000 0.911 50 V HN 2.174 nan 8.190 nan 0.000 0.433 51 G N 0.985 109.790 108.800 0.009 0.000 2.145 51 G HA2 -0.220 3.740 3.960 0.000 0.000 0.176 51 G HA3 -0.220 3.740 3.960 0.000 0.000 0.176 51 G C 0.520 175.406 174.900 -0.023 0.000 1.013 51 G CA 0.356 45.453 45.100 -0.005 0.000 0.689 51 G HN 0.469 nan 8.290 nan 0.000 0.506 52 K N 0.279 120.659 120.400 -0.033 0.000 2.032 52 K HA -0.083 4.237 4.320 0.000 0.000 0.209 52 K C 2.596 179.186 176.600 -0.017 0.000 1.048 52 K CA 1.966 58.233 56.287 -0.034 0.000 0.927 52 K CB -0.189 32.281 32.500 -0.051 0.000 0.712 52 K HN 0.377 nan 8.250 nan 0.000 0.441 53 S N 0.408 116.096 115.700 -0.020 0.000 2.425 53 S HA -0.032 4.438 4.470 0.000 0.000 0.225 53 S C 2.019 176.621 174.600 0.004 0.000 1.024 53 S CA 0.846 59.039 58.200 -0.012 0.000 0.951 53 S CB 0.039 63.225 63.200 -0.023 0.000 0.796 53 S HN 0.183 nan 8.310 nan 0.000 0.498 54 S N 2.060 117.757 115.700 -0.005 0.000 2.370 54 S HA -0.131 4.339 4.470 0.000 0.000 0.226 54 S C 2.082 176.713 174.600 0.051 0.000 1.033 54 S CA 1.770 59.973 58.200 0.005 0.000 1.011 54 S CB -0.841 62.335 63.200 -0.041 0.000 0.852 54 S HN 0.617 nan 8.310 nan 0.000 0.457 55 T N 2.131 116.713 114.554 0.047 0.000 2.777 55 T HA -0.039 4.311 4.350 0.000 0.000 0.266 55 T C 1.970 176.748 174.700 0.130 0.000 1.040 55 T CA 1.170 63.333 62.100 0.105 0.000 1.141 55 T CB -0.516 68.392 68.868 0.068 0.000 0.868 55 T HN 0.206 nan 8.240 nan 0.000 0.444 56 V N 2.775 122.736 119.914 0.078 0.000 2.343 56 V HA -0.201 3.919 4.120 0.000 0.000 0.247 56 V C 2.462 178.613 176.094 0.094 0.000 1.051 56 V CA 1.542 63.886 62.300 0.073 0.000 1.036 56 V CB -0.652 31.188 31.823 0.028 0.000 0.654 56 V HN 0.470 nan 8.190 nan 0.000 0.451 57 N N 0.249 118.999 118.700 0.084 0.000 2.120 57 N HA -0.132 4.608 4.740 0.000 0.000 0.188 57 N C 2.088 177.695 175.510 0.162 0.000 1.024 57 N CA 1.777 54.885 53.050 0.097 0.000 0.852 57 N CB -0.439 38.088 38.487 0.067 0.000 1.003 57 N HN 0.416 nan 8.380 nan 0.000 0.424 58 S N 1.217 117.040 115.700 0.205 0.000 2.368 58 S HA 0.011 4.481 4.470 0.000 0.000 0.225 58 S C 2.131 176.940 174.600 0.348 0.000 1.030 58 S CA 0.669 59.049 58.200 0.299 0.000 0.999 58 S CB -0.161 63.297 63.200 0.430 0.000 0.844 58 S HN 0.272 nan 8.310 nan 0.000 0.459 59 I N 1.279 122.033 120.570 0.307 0.000 2.252 59 I HA -0.129 4.041 4.170 0.000 0.000 0.245 59 I C 1.892 178.294 176.117 0.475 0.000 1.102 59 I CA 0.911 62.406 61.300 0.325 0.000 1.385 59 I CB -0.307 37.834 38.000 0.235 0.000 1.064 59 I HN 0.253 nan 8.210 nan 0.000 0.414 60 I N 0.759 121.531 120.570 0.337 0.000 2.439 60 I HA -0.094 4.076 4.170 0.000 0.000 0.251 60 I C 1.790 178.155 176.117 0.413 0.000 1.139 60 I CA 1.300 62.816 61.300 0.360 0.000 1.438 60 I CB -1.587 36.482 38.000 0.116 0.000 1.085 60 I HN 0.475 nan 8.210 nan 0.000 0.427 61 G N 2.138 111.081 108.800 0.239 0.000 2.221 61 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 61 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 61 G C -0.055 174.831 174.900 -0.023 0.000 1.041 61 G CA 0.260 45.337 45.100 -0.038 0.000 0.807 61 G HN 0.524 nan 8.290 nan 0.000 0.502 62 E N -1.664 118.572 120.200 0.060 0.000 2.408 62 E HA 0.545 4.895 4.350 0.000 0.000 0.275 62 E C -0.170 176.452 176.600 0.037 0.000 0.935 62 E CA -1.267 55.155 56.400 0.037 0.000 0.775 62 E CB 1.377 31.110 29.700 0.054 0.000 1.277 62 E HN 0.109 nan 8.360 nan 0.000 0.455 63 R N 1.269 121.783 120.500 0.023 0.000 2.878 63 R HA 0.042 4.382 4.340 0.000 0.000 0.239 63 R C 0.943 177.251 176.300 0.014 0.000 1.515 63 R CA 0.051 56.163 56.100 0.019 0.000 1.210 63 R CB -0.226 30.082 30.300 0.012 0.000 1.209 63 R HN 0.435 nan 8.270 nan 0.000 0.610 64 V N 0.065 119.988 119.914 0.014 0.000 3.085 64 V HA 0.158 4.278 4.120 0.000 0.000 0.245 64 V C 0.723 176.814 176.094 -0.006 0.000 1.114 64 V CA 0.205 62.506 62.300 0.002 0.000 1.108 64 V CB 0.160 31.980 31.823 -0.005 0.000 0.798 64 V HN 0.156 nan 8.190 nan 0.000 0.471 65 V N -1.816 118.095 119.914 -0.005 0.000 2.919 65 V HA 0.718 4.838 4.120 0.000 0.000 0.316 65 V C 0.065 176.152 176.094 -0.011 0.000 1.077 65 V CA -0.567 61.725 62.300 -0.014 0.000 0.977 65 V CB 1.305 33.116 31.823 -0.021 0.000 1.039 65 V HN 0.210 nan 8.190 nan 0.000 0.441 66 S N 2.804 118.494 115.700 -0.016 0.000 2.564 66 S HA 0.581 5.051 4.470 0.000 0.000 0.278 66 S C -0.146 174.442 174.600 -0.020 0.000 1.333 66 S CA -0.223 57.969 58.200 -0.015 0.000 1.048 66 S CB 0.577 63.769 63.200 -0.014 0.000 0.900 66 S HN 0.996 nan 8.310 nan 0.000 0.505 67 I N 0.049 120.605 120.570 -0.023 0.000 2.377 67 I HA 0.560 4.730 4.170 0.000 0.000 0.293 67 I C -0.278 175.810 176.117 -0.048 0.000 0.987 67 I CA -0.785 60.492 61.300 -0.038 0.000 1.185 67 I CB 1.402 39.376 38.000 -0.043 0.000 1.341 67 I HN 0.277 nan 8.210 nan 0.000 0.455 68 S N 6.831 122.496 115.700 -0.058 0.000 2.505 68 S HA 0.442 4.912 4.470 0.000 0.000 0.280 68 S C -1.789 172.729 174.600 -0.136 0.000 1.197 68 S CA -0.589 57.576 58.200 -0.058 0.000 1.138 68 S CB 0.430 63.614 63.200 -0.026 0.000 1.010 68 S HN 0.678 nan 8.310 nan 0.000 0.480 69 P HA 0.240 nan 4.420 nan 0.000 0.245 69 P C -0.158 176.650 177.300 -0.820 0.000 1.212 69 P CA 0.515 63.248 63.100 -0.611 0.000 0.774 69 P CB 0.065 31.209 31.700 -0.926 0.000 0.999 70 F N -2.503 117.447 119.950 -0.001 0.000 2.072 70 F HA 0.165 4.692 4.527 0.000 0.000 0.284 70 F C 1.909 177.704 175.800 -0.010 0.000 0.941 70 F CA 0.073 58.070 58.000 -0.004 0.000 1.151 70 F CB -0.043 38.956 39.000 -0.003 0.000 1.308 70 F HN -0.277 nan 8.300 nan 0.000 0.677 71 Q N -0.354 119.560 119.800 0.191 0.000 3.068 71 Q HA 0.494 4.834 4.340 0.000 0.000 0.219 71 Q C -0.048 175.979 176.000 0.046 0.000 1.163 71 Q CA 0.208 56.071 55.803 0.099 0.000 0.316 71 Q CB 0.683 29.473 28.738 0.086 0.000 5.753 71 Q HN 0.029 nan 8.270 nan 0.000 0.323 72 S N -0.408 115.311 115.700 0.031 0.000 2.824 72 S HA 0.027 4.497 4.470 0.000 0.000 0.216 72 S C 0.230 174.830 174.600 -0.000 0.000 0.755 72 S CA 0.356 58.561 58.200 0.007 0.000 1.122 72 S CB 0.338 63.539 63.200 0.002 0.000 1.416 72 S HN 0.572 nan 8.310 nan 0.000 0.522 73 E N 2.471 122.673 120.200 0.003 0.000 2.816 73 E HA -0.344 4.006 4.350 0.000 0.000 0.235 73 E C 1.463 178.053 176.600 -0.016 0.000 0.972 73 E CA 2.955 59.351 56.400 -0.006 0.000 1.534 73 E CB -1.361 28.333 29.700 -0.010 0.000 1.465 73 E HN 0.766 nan 8.360 nan 0.000 0.464 74 G N 0.002 108.788 108.800 -0.023 0.000 2.678 74 G HA2 -0.392 3.568 3.960 0.000 0.000 0.362 74 G HA3 -0.392 3.568 3.960 0.000 0.000 0.362 74 G C -0.552 174.324 174.900 -0.039 0.000 1.169 74 G CA 1.708 46.789 45.100 -0.032 0.000 0.933 74 G HN 0.539 nan 8.290 nan 0.000 0.587 75 P HA -0.109 nan 4.420 nan 0.000 0.219 75 P C 0.770 178.039 177.300 -0.052 0.000 1.147 75 P CA 1.561 64.641 63.100 -0.034 0.000 0.821 75 P CB -0.111 31.576 31.700 -0.021 0.000 0.771 76 R N -0.210 120.248 120.500 -0.069 0.000 2.346 76 R HA 0.404 4.744 4.340 0.000 0.000 0.311 76 R C -2.488 173.699 176.300 -0.189 0.000 0.983 76 R CA -2.396 53.638 56.100 -0.111 0.000 0.880 76 R CB -0.006 30.243 30.300 -0.085 0.000 1.100 76 R HN -0.041 nan 8.270 nan 0.000 0.453 77 P HA 0.001 nan 4.420 nan 0.000 0.263 77 P C -0.618 176.377 177.300 -0.509 0.000 1.195 77 P CA -0.038 62.774 63.100 -0.480 0.000 0.762 77 P CB 0.612 31.804 31.700 -0.847 0.000 0.799 78 V N 5.035 124.763 119.914 -0.311 0.000 2.547 78 V HA 0.511 4.631 4.120 0.000 0.000 0.299 78 V C 0.142 176.152 176.094 -0.141 0.000 1.040 78 V CA -0.553 61.632 62.300 -0.192 0.000 0.913 78 V CB 1.638 33.399 31.823 -0.104 0.000 0.992 78 V HN 0.556 nan 8.190 nan 0.000 0.449 79 M N 5.500 125.079 119.600 -0.036 0.000 2.253 79 M HA 0.677 5.157 4.480 0.000 0.000 0.314 79 M C -1.689 174.613 176.300 0.002 0.000 1.019 79 M CA -0.460 54.862 55.300 0.036 0.000 0.932 79 M CB 1.709 34.426 32.600 0.195 0.000 1.606 79 M HN 0.430 nan 8.290 nan 0.000 0.430 80 V N 3.292 123.185 119.914 -0.034 0.000 2.417 80 V HA 0.641 4.761 4.120 0.000 0.000 0.291 80 V C -0.413 175.613 176.094 -0.113 0.000 1.024 80 V CA -0.590 61.668 62.300 -0.070 0.000 0.861 80 V CB 1.465 33.242 31.823 -0.077 0.000 0.985 80 V HN 0.916 nan 8.190 nan 0.000 0.436 81 S N 5.205 120.827 115.700 -0.130 0.000 2.521 81 S HA 0.795 5.265 4.470 0.000 0.000 0.295 81 S C -0.626 173.838 174.600 -0.228 0.000 1.098 81 S CA -0.953 57.144 58.200 -0.172 0.000 0.999 81 S CB 1.875 65.004 63.200 -0.119 0.000 1.034 81 S HN 0.669 nan 8.310 nan 0.000 0.483 82 R N 0.640 120.938 120.500 -0.336 0.000 2.799 82 R HA 0.540 4.880 4.340 0.000 0.000 0.270 82 R C 0.713 176.888 176.300 -0.208 0.000 1.010 82 R CA -0.637 55.240 56.100 -0.371 0.000 0.916 82 R CB 1.444 31.194 30.300 -0.917 0.000 1.228 82 R HN 0.688 nan 8.270 nan 0.000 0.469 83 S N 0.114 115.843 115.700 0.048 0.000 2.591 83 S HA 0.037 4.507 4.470 0.000 0.000 0.235 83 S C 1.090 175.876 174.600 0.310 0.000 1.074 83 S CA 0.613 58.896 58.200 0.139 0.000 0.925 83 S CB 0.037 63.253 63.200 0.026 0.000 0.818 83 S HN 0.519 nan 8.310 nan 0.000 0.535 84 R N 2.150 122.917 120.500 0.444 0.000 3.517 84 R HA -0.253 4.087 4.340 0.000 0.000 0.577 84 R C 0.458 176.898 176.300 0.233 0.000 0.241 84 R CA 2.083 58.386 56.100 0.339 0.000 1.784 84 R CB -1.713 28.815 30.300 0.380 0.000 0.850 84 R HN 0.934 nan 8.270 nan 0.000 0.625 85 A N -0.015 122.946 122.820 0.235 0.000 3.249 85 A HA 0.523 4.843 4.320 0.000 0.000 0.297 85 A C 1.069 178.741 177.584 0.147 0.000 1.302 85 A CA 0.797 52.923 52.037 0.148 0.000 1.074 85 A CB -0.487 18.570 19.000 0.095 0.000 1.132 85 A HN 1.577 nan 8.150 nan 0.000 0.575 86 G N -0.560 108.322 108.800 0.137 0.000 2.179 86 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 86 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 86 G C -0.054 174.946 174.900 0.167 0.000 0.977 86 G CA 0.481 45.652 45.100 0.117 0.000 0.641 86 G HN 1.288 nan 8.290 nan 0.000 0.533 87 F N 2.445 122.429 119.950 0.057 0.000 2.449 87 F HA 0.686 5.213 4.527 0.000 0.000 0.342 87 F C 0.004 175.838 175.800 0.057 0.000 1.127 87 F CA -0.527 57.508 58.000 0.057 0.000 0.975 87 F CB 1.916 40.962 39.000 0.078 0.000 1.146 87 F HN -0.029 nan 8.300 nan 0.000 0.444 88 T N 7.701 121.797 114.554 -0.764 0.000 2.767 88 T HA 0.438 4.788 4.350 0.000 0.000 0.284 88 T C -1.075 173.154 174.700 -0.786 0.000 0.973 88 T CA -0.372 61.397 62.100 -0.551 0.000 0.996 88 T CB 1.097 69.769 68.868 -0.327 0.000 0.927 88 T HN 0.555 nan 8.240 nan 0.000 0.456 89 L N 4.823 125.765 121.223 -0.469 0.000 2.287 89 L HA 0.523 4.863 4.340 0.000 0.000 0.287 89 L C -0.707 176.003 176.870 -0.267 0.000 1.022 89 L CA -0.316 54.331 54.840 -0.321 0.000 0.814 89 L CB 0.678 42.608 42.059 -0.216 0.000 1.217 89 L HN 0.447 nan 8.230 nan 0.000 0.420 90 N N 6.500 125.088 118.700 -0.187 0.000 2.407 90 N HA 0.452 5.192 4.740 0.000 0.000 0.277 90 N C -1.276 174.187 175.510 -0.079 0.000 0.995 90 N CA -0.200 52.773 53.050 -0.127 0.000 0.903 90 N CB 2.510 40.936 38.487 -0.101 0.000 1.218 90 N HN 0.649 nan 8.380 nan 0.000 0.487 91 I N 2.922 123.452 120.570 -0.067 0.000 2.439 91 I HA 0.436 4.606 4.170 0.000 0.000 0.285 91 I C -1.071 175.034 176.117 -0.021 0.000 1.021 91 I CA -0.761 60.518 61.300 -0.036 0.000 1.091 91 I CB 1.087 39.067 38.000 -0.034 0.000 1.242 91 I HN 0.381 nan 8.210 nan 0.000 0.439 92 I N 7.162 127.728 120.570 -0.007 0.000 2.291 92 I HA 0.234 4.404 4.170 0.000 0.000 0.290 92 I C -0.167 175.923 176.117 -0.045 0.000 1.050 92 I CA -0.314 60.983 61.300 -0.005 0.000 1.245 92 I CB 0.683 38.717 38.000 0.057 0.000 1.405 92 I HN 0.521 nan 8.210 nan 0.000 0.478 93 D N 5.260 125.620 120.400 -0.067 0.000 2.341 93 D HA 0.339 4.979 4.640 0.000 0.000 0.245 93 D C -0.199 176.036 176.300 -0.107 0.000 1.106 93 D CA 0.121 54.079 54.000 -0.071 0.000 0.905 93 D CB 1.099 41.863 40.800 -0.061 0.000 1.202 93 D HN 0.573 nan 8.370 nan 0.000 0.426 94 T N 0.301 114.803 114.554 -0.086 0.000 2.903 94 T HA 0.649 4.999 4.350 0.000 0.000 0.299 94 T C -2.807 171.853 174.700 -0.068 0.000 1.093 94 T CA -1.670 60.377 62.100 -0.089 0.000 1.002 94 T CB 1.912 70.747 68.868 -0.055 0.000 1.127 94 T HN 0.178 nan 8.240 nan 0.000 0.488 95 P HA 0.286 nan 4.420 nan 0.000 0.272 95 P C 0.641 177.919 177.300 -0.036 0.000 1.240 95 P CA -0.017 63.055 63.100 -0.047 0.000 0.791 95 P CB 0.044 31.719 31.700 -0.042 0.000 0.978 96 G N 1.274 110.053 108.800 -0.036 0.000 2.265 96 G HA2 0.001 3.961 3.960 0.000 0.000 0.240 96 G HA3 0.001 3.961 3.960 0.000 0.000 0.240 96 G C 1.060 175.951 174.900 -0.016 0.000 1.270 96 G CA -0.375 44.705 45.100 -0.034 0.000 0.901 96 G HN 0.521 nan 8.290 nan 0.000 0.507 97 L N 2.144 123.364 121.223 -0.005 0.000 2.395 97 L HA 0.128 4.468 4.340 0.000 0.000 0.218 97 L C 0.601 177.488 176.870 0.028 0.000 1.130 97 L CA 0.405 55.259 54.840 0.025 0.000 0.826 97 L CB -0.126 41.966 42.059 0.055 0.000 0.941 97 L HN 0.363 nan 8.230 nan 0.000 0.451 98 I N 0.246 120.822 120.570 0.011 0.000 2.441 98 I HA 0.324 4.494 4.170 0.000 0.000 0.295 98 I C -0.147 175.951 176.117 -0.032 0.000 0.994 98 I CA -0.131 61.170 61.300 0.003 0.000 1.144 98 I CB 1.769 39.774 38.000 0.008 0.000 1.314 98 I HN -0.035 nan 8.210 nan 0.000 0.445 99 E N 4.585 124.743 120.200 -0.069 0.000 2.356 99 E HA 0.564 4.914 4.350 0.000 0.000 0.275 99 E C -0.006 176.456 176.600 -0.229 0.000 0.904 99 E CA 0.095 56.426 56.400 -0.116 0.000 0.757 99 E CB 2.450 32.104 29.700 -0.077 0.000 1.232 99 E HN 0.797 nan 8.360 nan 0.000 0.442 100 G N 2.871 111.557 108.800 -0.190 0.000 2.528 100 G HA2 -0.330 3.630 3.960 0.000 0.000 0.262 100 G HA3 -0.330 3.630 3.960 0.000 0.000 0.262 100 G C 0.775 175.548 174.900 -0.211 0.000 1.200 100 G CA 0.509 45.466 45.100 -0.237 0.000 0.951 100 G HN 0.937 nan 8.290 nan 0.000 0.566 101 G N -0.664 107.975 108.800 -0.269 0.000 2.572 101 G HA2 0.452 4.412 3.960 0.000 0.000 0.216 101 G HA3 0.452 4.412 3.960 0.000 0.000 0.216 101 G C 0.590 175.532 174.900 0.070 0.000 1.133 101 G CA 1.857 46.934 45.100 -0.038 0.000 0.791 101 G HN 1.453 nan 8.290 nan 0.000 0.538 102 Y N -2.303 118.003 120.300 0.010 0.000 2.669 102 Y HA 0.706 5.256 4.550 0.000 0.000 0.335 102 Y C -0.318 175.589 175.900 0.013 0.000 1.116 102 Y CA -2.773 55.334 58.100 0.012 0.000 1.081 102 Y CB 0.339 38.804 38.460 0.009 0.000 1.297 102 Y HN -0.222 nan 8.280 nan 0.000 0.484 103 I N 2.447 123.158 120.570 0.235 0.000 2.826 103 I HA -0.114 4.056 4.170 0.000 0.000 0.295 103 I C 0.334 176.540 176.117 0.148 0.000 1.213 103 I CA 0.121 61.509 61.300 0.146 0.000 1.436 103 I CB -0.445 37.625 38.000 0.117 0.000 1.348 103 I HN 0.607 nan 8.210 nan 0.000 0.570 104 N N 5.762 124.507 118.700 0.075 0.000 2.448 104 N HA 0.028 4.768 4.740 0.000 0.000 0.250 104 N C 0.567 176.112 175.510 0.058 0.000 1.136 104 N CA 0.022 53.107 53.050 0.059 0.000 0.953 104 N CB 0.242 38.741 38.487 0.019 0.000 1.251 104 N HN 0.371 nan 8.380 nan 0.000 0.502 105 D N 2.771 123.214 120.400 0.072 0.000 2.218 105 D HA -0.161 4.479 4.640 0.000 0.000 0.204 105 D C 1.579 177.898 176.300 0.032 0.000 0.976 105 D CA 0.758 54.786 54.000 0.046 0.000 0.853 105 D CB 0.222 41.048 40.800 0.044 0.000 0.939 105 D HN 0.542 nan 8.370 nan 0.000 0.481 106 M N 1.153 120.774 119.600 0.033 0.000 2.115 106 M HA -0.232 4.248 4.480 0.000 0.000 0.258 106 M C 2.004 178.315 176.300 0.018 0.000 1.071 106 M CA 1.998 57.312 55.300 0.023 0.000 1.100 106 M CB -0.494 32.117 32.600 0.019 0.000 1.292 106 M HN 0.013 nan 8.290 nan 0.000 0.415 107 A N -0.332 122.498 122.820 0.016 0.000 1.834 107 A HA -0.212 4.108 4.320 0.000 0.000 0.216 107 A C 2.117 179.715 177.584 0.023 0.000 1.203 107 A CA 2.093 54.136 52.037 0.012 0.000 0.621 107 A CB -1.544 17.461 19.000 0.008 0.000 0.841 107 A HN 0.601 nan 8.150 nan 0.000 0.446 108 L N 0.565 121.804 121.223 0.028 0.000 2.085 108 L HA -0.314 4.026 4.340 0.000 0.000 0.218 108 L C 1.954 178.837 176.870 0.022 0.000 1.080 108 L CA 2.810 57.666 54.840 0.027 0.000 0.776 108 L CB -0.875 41.190 42.059 0.010 0.000 0.891 108 L HN 0.591 nan 8.230 nan 0.000 0.437 109 N N -1.300 117.410 118.700 0.017 0.000 2.135 109 N HA -0.154 4.586 4.740 0.000 0.000 0.186 109 N C 1.782 177.318 175.510 0.043 0.000 1.027 109 N CA 1.193 54.253 53.050 0.017 0.000 0.849 109 N CB -0.162 38.332 38.487 0.011 0.000 1.002 109 N HN 0.189 nan 8.380 nan 0.000 0.425 110 I N 1.733 122.328 120.570 0.043 0.000 2.113 110 I HA -0.303 3.867 4.170 0.000 0.000 0.242 110 I C 1.984 178.162 176.117 0.101 0.000 1.064 110 I CA 1.280 62.614 61.300 0.057 0.000 1.320 110 I CB -0.517 37.497 38.000 0.024 0.000 1.028 110 I HN 0.212 nan 8.210 nan 0.000 0.406 111 I N -0.194 120.428 120.570 0.087 0.000 2.151 111 I HA -0.364 3.806 4.170 0.000 0.000 0.243 111 I C 2.458 178.716 176.117 0.234 0.000 1.080 111 I CA 1.507 62.893 61.300 0.143 0.000 1.339 111 I CB -0.604 37.478 38.000 0.137 0.000 1.039 111 I HN 0.267 nan 8.210 nan 0.000 0.409 112 K N 0.590 121.093 120.400 0.172 0.000 2.002 112 K HA -0.110 4.210 4.320 0.000 0.000 0.209 112 K C 2.351 179.024 176.600 0.121 0.000 1.048 112 K CA 1.738 58.118 56.287 0.154 0.000 0.930 112 K CB -0.253 32.263 32.500 0.027 0.000 0.714 112 K HN 0.207 nan 8.250 nan 0.000 0.438 113 S N 1.293 117.050 115.700 0.095 0.000 2.359 113 S HA -0.182 4.288 4.470 0.000 0.000 0.224 113 S C 1.706 176.362 174.600 0.093 0.000 1.035 113 S CA 1.395 59.638 58.200 0.071 0.000 1.018 113 S CB -0.465 62.775 63.200 0.067 0.000 0.876 113 S HN 0.290 nan 8.310 nan 0.000 0.448 114 F N 1.936 121.893 119.950 0.012 0.000 2.161 114 F HA -0.085 4.442 4.527 0.000 0.000 0.300 114 F C 1.757 177.556 175.800 -0.001 0.000 1.089 114 F CA 1.225 59.228 58.000 0.004 0.000 1.282 114 F CB -0.268 38.736 39.000 0.007 0.000 1.010 114 F HN 0.090 nan 8.300 nan 0.000 0.485 115 L N -0.147 121.148 121.223 0.119 0.000 2.395 115 L HA -0.027 4.313 4.340 0.000 0.000 0.218 115 L C 0.824 177.636 176.870 -0.096 0.000 1.130 115 L CA -0.092 54.754 54.840 0.010 0.000 0.826 115 L CB -0.414 41.711 42.059 0.109 0.000 0.941 115 L HN -0.009 nan 8.230 nan 0.000 0.451 116 L N 1.538 122.706 121.223 -0.092 0.000 2.747 116 L HA -0.245 4.095 4.340 0.000 0.000 0.286 116 L C 0.593 177.352 176.870 -0.186 0.000 1.216 116 L CA 0.609 55.359 54.840 -0.149 0.000 0.930 116 L CB 0.033 42.026 42.059 -0.110 0.000 1.216 116 L HN 0.433 nan 8.230 nan 0.000 0.486 117 D N 0.375 120.613 120.400 -0.269 0.000 2.792 117 D HA -0.174 4.466 4.640 0.000 0.000 0.192 117 D C 0.286 176.623 176.300 0.063 0.000 1.007 117 D CA 1.281 55.205 54.000 -0.127 0.000 1.020 117 D CB -0.418 40.369 40.800 -0.022 0.000 1.089 117 D HN 0.550 nan 8.370 nan 0.000 0.438 118 K N 0.428 120.799 120.400 -0.048 0.000 2.102 118 K HA 0.520 4.840 4.320 0.000 0.000 0.244 118 K C 0.290 176.957 176.600 0.112 0.000 1.021 118 K CA 0.044 56.337 56.287 0.010 0.000 0.913 118 K CB 0.826 33.280 32.500 -0.077 0.000 1.062 118 K HN -0.124 nan 8.250 nan 0.000 0.485 119 T N 1.163 115.780 114.554 0.104 0.000 2.856 119 T HA 0.446 4.796 4.350 0.000 0.000 0.283 119 T C -0.174 174.528 174.700 0.004 0.000 1.008 119 T CA -0.653 61.516 62.100 0.114 0.000 0.997 119 T CB 0.782 69.715 68.868 0.108 0.000 0.992 119 T HN 0.309 nan 8.240 nan 0.000 0.454 120 I N 2.804 123.355 120.570 -0.032 0.000 2.328 120 I HA 0.246 4.416 4.170 0.000 0.000 0.287 120 I C 0.564 176.646 176.117 -0.058 0.000 1.012 120 I CA -0.435 60.810 61.300 -0.092 0.000 1.195 120 I CB 1.288 39.166 38.000 -0.204 0.000 1.350 120 I HN 0.633 nan 8.210 nan 0.000 0.464 121 D N 4.748 125.125 120.400 -0.037 0.000 2.213 121 D HA 0.072 4.712 4.640 0.000 0.000 0.205 121 D C 0.277 176.568 176.300 -0.015 0.000 0.961 121 D CA 1.258 55.251 54.000 -0.012 0.000 0.853 121 D CB 0.678 41.484 40.800 0.011 0.000 0.967 121 D HN 0.176 nan 8.370 nan 0.000 0.496 122 V N 1.299 121.195 119.914 -0.030 0.000 2.777 122 V HA 0.206 4.326 4.120 0.000 0.000 0.306 122 V C -1.028 175.032 176.094 -0.057 0.000 1.112 122 V CA -1.021 61.265 62.300 -0.023 0.000 0.917 122 V CB 2.890 34.724 31.823 0.017 0.000 1.018 122 V HN -0.104 nan 8.190 nan 0.000 0.426 123 L N 5.224 126.402 121.223 -0.076 0.000 2.264 123 L HA 0.632 4.972 4.340 0.000 0.000 0.289 123 L C -0.732 176.142 176.870 0.007 0.000 1.044 123 L CA -0.190 54.594 54.840 -0.092 0.000 0.807 123 L CB 1.132 43.068 42.059 -0.206 0.000 1.192 123 L HN 0.640 nan 8.230 nan 0.000 0.425 124 L N 6.545 127.785 121.223 0.028 0.000 2.259 124 L HA 0.326 4.666 4.340 0.000 0.000 0.288 124 L C -1.268 175.668 176.870 0.110 0.000 1.051 124 L CA -0.117 54.773 54.840 0.084 0.000 0.824 124 L CB 0.417 42.515 42.059 0.065 0.000 1.206 124 L HN 0.616 nan 8.230 nan 0.000 0.429 125 Y N 5.070 125.413 120.300 0.073 0.000 2.425 125 Y HA 0.540 5.090 4.550 0.000 0.000 0.347 125 Y C -0.607 175.350 175.900 0.095 0.000 0.976 125 Y CA -0.322 57.842 58.100 0.105 0.000 1.190 125 Y CB 0.778 39.358 38.460 0.199 0.000 1.136 125 Y HN 0.361 nan 8.280 nan 0.000 0.517 126 V N 6.548 126.291 119.914 -0.284 0.000 2.547 126 V HA 0.472 4.592 4.120 0.000 0.000 0.299 126 V C -0.419 175.570 176.094 -0.176 0.000 1.040 126 V CA -0.566 61.663 62.300 -0.119 0.000 0.913 126 V CB 1.712 33.486 31.823 -0.082 0.000 0.992 126 V HN 0.803 nan 8.190 nan 0.000 0.449 127 D N 1.573 121.962 120.400 -0.019 0.000 2.692 127 D HA 0.422 5.062 4.640 0.000 0.000 0.303 127 D C -0.949 175.345 176.300 -0.009 0.000 1.278 127 D CA -0.745 53.254 54.000 -0.002 0.000 0.852 127 D CB 2.449 43.315 40.800 0.110 0.000 1.375 127 D HN 0.375 nan 8.370 nan 0.000 0.453 128 R N 0.694 121.158 120.500 -0.060 0.000 2.536 128 R HA 0.334 4.674 4.340 0.000 0.000 0.279 128 R C 0.971 177.199 176.300 -0.120 0.000 1.001 128 R CA -0.546 55.477 56.100 -0.129 0.000 1.027 128 R CB 1.505 31.619 30.300 -0.310 0.000 1.096 128 R HN 0.273 nan 8.270 nan 0.000 0.502 129 L N 1.868 123.004 121.223 -0.145 0.000 2.023 129 L HA -0.062 4.278 4.340 0.000 0.000 0.205 129 L C 0.599 177.322 176.870 -0.244 0.000 1.073 129 L CA 1.749 56.525 54.840 -0.107 0.000 0.745 129 L CB -0.174 41.807 42.059 -0.130 0.000 0.900 129 L HN 0.683 nan 8.230 nan 0.000 0.435 130 D N 0.696 120.695 120.400 -0.669 0.000 2.767 130 D HA 0.259 4.899 4.640 0.000 0.000 0.231 130 D C -0.018 175.852 176.300 -0.716 0.000 1.105 130 D CA 0.328 53.732 54.000 -0.993 0.000 1.024 130 D CB -0.402 39.546 40.800 -1.420 0.000 1.123 130 D HN 0.324 nan 8.370 nan 0.000 0.470 131 A N 0.526 123.065 122.820 -0.468 0.000 2.380 131 A HA 0.553 4.873 4.320 0.000 0.000 0.315 131 A C -0.739 176.651 177.584 -0.324 0.000 1.101 131 A CA -0.818 50.922 52.037 -0.495 0.000 0.771 131 A CB 1.062 19.914 19.000 -0.247 0.000 1.287 131 A HN 0.209 nan 8.150 nan 0.000 0.436 132 Y N 0.344 120.669 120.300 0.042 0.000 2.430 132 Y HA 0.297 4.847 4.550 0.000 0.000 0.248 132 Y C 0.668 176.568 175.900 0.000 0.000 1.108 132 Y CA -0.193 57.935 58.100 0.047 0.000 1.264 132 Y CB 0.466 38.971 38.460 0.073 0.000 1.172 132 Y HN 0.475 nan 8.280 nan 0.000 0.520 133 R N 0.716 121.272 120.500 0.092 0.000 2.673 133 R HA 0.614 4.954 4.340 0.000 0.000 0.281 133 R C -0.925 175.382 176.300 0.012 0.000 0.991 133 R CA -0.846 55.285 56.100 0.050 0.000 0.896 133 R CB 2.232 32.566 30.300 0.057 0.000 1.201 133 R HN -0.042 nan 8.270 nan 0.000 0.457 134 V N -0.799 119.115 119.914 0.001 0.000 2.612 134 V HA 0.753 4.873 4.120 0.000 0.000 0.301 134 V C -0.375 175.720 176.094 0.002 0.000 1.046 134 V CA -0.471 61.828 62.300 -0.002 0.000 0.946 134 V CB 1.699 33.513 31.823 -0.016 0.000 1.003 134 V HN 0.925 nan 8.190 nan 0.000 0.459 135 D N 1.612 122.017 120.400 0.008 0.000 3.009 135 D HA 0.218 4.858 4.640 0.000 0.000 0.318 135 D C 0.692 177.000 176.300 0.014 0.000 1.273 135 D CA -0.480 53.526 54.000 0.010 0.000 1.001 135 D CB 0.478 41.287 40.800 0.015 0.000 1.411 135 D HN 0.358 nan 8.370 nan 0.000 0.577 136 N N -0.732 117.979 118.700 0.018 0.000 2.381 136 N HA -0.062 4.678 4.740 0.000 0.000 0.182 136 N C 1.806 177.338 175.510 0.037 0.000 1.025 136 N CA 0.479 53.542 53.050 0.022 0.000 0.888 136 N CB -0.010 38.491 38.487 0.023 0.000 0.965 136 N HN 0.382 nan 8.380 nan 0.000 0.438 137 L N 1.056 122.305 121.223 0.043 0.000 1.971 137 L HA -0.235 4.105 4.340 0.000 0.000 0.215 137 L C 1.991 178.905 176.870 0.072 0.000 1.072 137 L CA 1.505 56.379 54.840 0.056 0.000 0.758 137 L CB -0.695 41.391 42.059 0.044 0.000 0.889 137 L HN 0.092 nan 8.230 nan 0.000 0.433 138 D N 0.026 120.468 120.400 0.069 0.000 2.123 138 D HA -0.228 4.412 4.640 0.000 0.000 0.196 138 D C 2.128 178.473 176.300 0.075 0.000 0.992 138 D CA 1.379 55.439 54.000 0.099 0.000 0.833 138 D CB -0.118 40.725 40.800 0.071 0.000 0.954 138 D HN 0.330 nan 8.370 nan 0.000 0.455 139 K N 0.700 121.120 120.400 0.033 0.000 2.057 139 K HA -0.085 4.235 4.320 0.000 0.000 0.207 139 K C 2.373 178.997 176.600 0.039 0.000 1.049 139 K CA 0.562 56.854 56.287 0.008 0.000 0.931 139 K CB -0.046 32.451 32.500 -0.006 0.000 0.714 139 K HN 0.103 nan 8.250 nan 0.000 0.440 140 L N 0.533 121.793 121.223 0.062 0.000 2.093 140 L HA -0.158 4.182 4.340 0.000 0.000 0.208 140 L C 2.310 179.251 176.870 0.119 0.000 1.085 140 L CA 0.724 55.612 54.840 0.079 0.000 0.755 140 L CB -0.366 41.741 42.059 0.080 0.000 0.904 140 L HN 0.045 nan 8.230 nan 0.000 0.435 141 V N 0.226 120.234 119.914 0.157 0.000 2.295 141 V HA -0.278 3.842 4.120 0.000 0.000 0.246 141 V C 2.813 179.084 176.094 0.296 0.000 1.049 141 V CA 1.795 64.232 62.300 0.228 0.000 1.024 141 V CB -0.988 31.011 31.823 0.294 0.000 0.648 141 V HN 0.467 nan 8.190 nan 0.000 0.447 142 A N -0.258 122.720 122.820 0.262 0.000 1.883 142 A HA -0.290 4.030 4.320 0.000 0.000 0.217 142 A C 2.362 180.102 177.584 0.260 0.000 1.186 142 A CA 2.304 54.502 52.037 0.268 0.000 0.624 142 A CB -0.581 18.395 19.000 -0.041 0.000 0.822 142 A HN 0.494 nan 8.150 nan 0.000 0.444 143 K N -0.518 119.963 120.400 0.135 0.000 2.044 143 K HA -0.189 4.131 4.320 0.000 0.000 0.210 143 K C 2.204 178.877 176.600 0.123 0.000 1.049 143 K CA 1.413 57.766 56.287 0.109 0.000 0.927 143 K CB -0.324 32.212 32.500 0.059 0.000 0.713 143 K HN 0.425 nan 8.250 nan 0.000 0.443 144 A N 0.948 123.842 122.820 0.124 0.000 1.873 144 A HA -0.135 4.185 4.320 0.000 0.000 0.215 144 A C 2.058 179.679 177.584 0.062 0.000 1.186 144 A CA 1.346 53.428 52.037 0.074 0.000 0.616 144 A CB -0.490 18.558 19.000 0.080 0.000 0.823 144 A HN 0.276 nan 8.150 nan 0.000 0.442 145 I N -0.038 120.650 120.570 0.195 0.000 2.118 145 I HA -0.277 3.893 4.170 0.000 0.000 0.241 145 I C 2.680 178.900 176.117 0.172 0.000 1.070 145 I CA 2.161 63.605 61.300 0.239 0.000 1.327 145 I CB -0.570 37.634 38.000 0.341 0.000 1.034 145 I HN 0.278 nan 8.210 nan 0.000 0.405 146 T N -0.080 114.657 114.554 0.304 0.000 2.720 146 T HA -0.195 4.155 4.350 0.000 0.000 0.268 146 T C 1.545 176.310 174.700 0.108 0.000 1.037 146 T CA 1.708 63.990 62.100 0.303 0.000 1.144 146 T CB -0.374 68.706 68.868 0.353 0.000 0.864 146 T HN 0.321 nan 8.240 nan 0.000 0.444 147 D N 0.931 121.353 120.400 0.036 0.000 2.178 147 D HA -0.017 4.623 4.640 0.000 0.000 0.201 147 D C 2.363 178.584 176.300 -0.133 0.000 0.980 147 D CA 0.895 54.877 54.000 -0.030 0.000 0.842 147 D CB -0.249 40.531 40.800 -0.032 0.000 0.948 147 D HN 0.311 nan 8.370 nan 0.000 0.472 148 S N -0.536 114.983 115.700 -0.300 0.000 2.406 148 S HA 0.026 4.496 4.470 0.000 0.000 0.224 148 S C 1.245 175.433 174.600 -0.687 0.000 1.030 148 S CA 0.430 58.245 58.200 -0.641 0.000 0.958 148 S CB 0.069 62.611 63.200 -1.095 0.000 0.811 148 S HN 0.186 nan 8.310 nan 0.000 0.489 149 F N 0.742 120.688 119.950 -0.008 0.000 2.752 149 F HA 0.487 5.014 4.527 0.000 0.000 0.310 149 F C 1.202 176.992 175.800 -0.016 0.000 1.097 149 F CA 0.046 58.027 58.000 -0.032 0.000 1.238 149 F CB 0.032 38.988 39.000 -0.075 0.000 1.061 149 F HN 0.234 nan 8.300 nan 0.000 0.591 150 G N 0.931 109.813 108.800 0.136 0.000 2.674 150 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 150 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 150 G C 0.458 175.451 174.900 0.156 0.000 1.195 150 G CA -0.718 44.453 45.100 0.119 0.000 0.776 150 G HN -0.001 nan 8.290 nan 0.000 0.654 151 K N 0.582 121.091 120.400 0.182 0.000 2.173 151 K HA -0.184 4.136 4.320 0.000 0.000 0.207 151 K C 2.710 179.474 176.600 0.273 0.000 1.046 151 K CA 1.845 58.303 56.287 0.285 0.000 0.929 151 K CB -0.321 32.295 32.500 0.193 0.000 0.720 151 K HN 0.901 nan 8.250 nan 0.000 0.453 152 G N 1.821 110.710 108.800 0.148 0.000 2.479 152 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 152 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 152 G C 1.433 176.356 174.900 0.038 0.000 1.115 152 G CA 0.249 45.409 45.100 0.100 0.000 0.757 152 G HN 0.272 nan 8.290 nan 0.000 0.560 153 I N -0.748 119.783 120.570 -0.064 0.000 2.567 153 I HA -0.130 4.040 4.170 0.000 0.000 0.257 153 I C 2.117 178.042 176.117 -0.321 0.000 1.184 153 I CA 0.838 61.994 61.300 -0.241 0.000 1.451 153 I CB -0.023 37.759 38.000 -0.364 0.000 1.089 153 I HN 0.387 nan 8.210 nan 0.000 0.441 154 W N 0.659 121.994 121.300 0.057 0.000 2.519 154 W HA -0.094 4.566 4.660 0.000 0.000 0.266 154 W C 1.984 178.521 176.519 0.031 0.000 1.253 154 W CA 0.085 57.453 57.345 0.038 0.000 1.274 154 W CB -0.471 29.002 29.460 0.022 0.000 1.114 154 W HN 0.130 nan 8.180 nan 0.000 0.596 155 N N 0.402 119.209 118.700 0.180 0.000 2.515 155 N HA -0.059 4.681 4.740 0.000 0.000 0.185 155 N C 0.982 176.537 175.510 0.075 0.000 1.109 155 N CA 0.914 54.036 53.050 0.120 0.000 0.903 155 N CB -0.085 38.455 38.487 0.088 0.000 0.969 155 N HN 0.069 nan 8.380 nan 0.000 0.450 156 K N 0.154 120.578 120.400 0.041 0.000 2.564 156 K HA 0.330 4.650 4.320 0.000 0.000 0.205 156 K C -0.451 176.156 176.600 0.013 0.000 1.053 156 K CA -0.262 56.033 56.287 0.014 0.000 1.072 156 K CB 0.982 33.466 32.500 -0.026 0.000 0.822 156 K HN -0.016 nan 8.250 nan 0.000 0.497 157 A N 1.036 123.895 122.820 0.065 0.000 2.304 157 A HA 0.752 5.072 4.320 0.000 0.000 0.323 157 A C -0.484 177.191 177.584 0.151 0.000 1.195 157 A CA -0.534 51.560 52.037 0.096 0.000 0.826 157 A CB 0.531 19.651 19.000 0.201 0.000 1.184 157 A HN 0.198 nan 8.150 nan 0.000 0.496 158 I N 2.098 122.760 120.570 0.152 0.000 2.465 158 I HA 0.340 4.510 4.170 0.000 0.000 0.291 158 I C -0.480 175.774 176.117 0.229 0.000 1.014 158 I CA -0.732 60.673 61.300 0.175 0.000 1.093 158 I CB 2.228 40.319 38.000 0.150 0.000 1.267 158 I HN 0.324 nan 8.210 nan 0.000 0.431 159 V N 5.408 125.463 119.914 0.236 0.000 2.432 159 V HA 0.659 4.779 4.120 0.000 0.000 0.275 159 V C 0.297 176.538 176.094 0.245 0.000 1.043 159 V CA -0.376 62.095 62.300 0.285 0.000 0.925 159 V CB 1.130 33.082 31.823 0.215 0.000 0.985 159 V HN 0.814 nan 8.190 nan 0.000 0.466 160 A N 6.673 129.630 122.820 0.229 0.000 2.319 160 A HA 0.812 5.132 4.320 0.000 0.000 0.310 160 A C -0.824 176.833 177.584 0.122 0.000 1.152 160 A CA -0.526 51.607 52.037 0.160 0.000 0.783 160 A CB 0.714 19.790 19.000 0.126 0.000 1.184 160 A HN 0.801 nan 8.150 nan 0.000 0.474 161 L N 3.619 124.903 121.223 0.102 0.000 2.276 161 L HA 0.391 4.731 4.340 0.000 0.000 0.286 161 L C 1.130 177.982 176.870 -0.029 0.000 1.024 161 L CA -0.560 54.320 54.840 0.067 0.000 0.826 161 L CB 1.438 43.580 42.059 0.139 0.000 1.211 161 L HN 0.935 nan 8.230 nan 0.000 0.422 162 T N -1.372 113.169 114.554 -0.021 0.000 2.729 162 T HA 0.143 4.493 4.350 0.000 0.000 0.298 162 T C 0.533 175.267 174.700 0.056 0.000 1.013 162 T CA -0.217 61.854 62.100 -0.048 0.000 0.957 162 T CB 0.192 69.065 68.868 0.009 0.000 1.130 162 T HN 0.729 nan 8.240 nan 0.000 0.526 163 H N -1.505 117.451 119.070 -0.190 0.000 2.557 163 H HA -0.113 4.443 4.556 0.000 0.000 0.319 163 H C 1.221 176.467 175.328 -0.136 0.000 1.102 163 H CA 0.506 56.457 56.048 -0.161 0.000 1.126 163 H CB -1.944 27.713 29.762 -0.176 0.000 1.498 163 H HN 0.848 nan 8.280 nan 0.000 0.411 164 A N 0.269 123.045 122.820 -0.072 0.000 2.066 164 A HA -0.111 4.209 4.320 0.000 0.000 0.218 164 A C 1.532 179.217 177.584 0.169 0.000 1.157 164 A CA 0.967 53.003 52.037 -0.001 0.000 0.670 164 A CB 0.064 18.978 19.000 -0.143 0.000 0.804 164 A HN 0.571 nan 8.150 nan 0.000 0.453 165 Q N -0.364 119.493 119.800 0.095 0.000 2.534 165 Q HA 0.409 4.749 4.340 0.000 0.000 0.223 165 Q C -1.381 174.761 176.000 0.235 0.000 1.239 165 Q CA -0.255 55.620 55.803 0.121 0.000 0.936 165 Q CB -0.322 28.440 28.738 0.040 0.000 1.457 165 Q HN 0.361 nan 8.270 nan 0.000 0.547 166 F N 1.026 121.047 119.950 0.120 0.000 2.569 166 F HA 0.478 5.005 4.527 0.000 0.000 0.312 166 F C -1.254 174.594 175.800 0.081 0.000 1.109 166 F CA -0.932 57.100 58.000 0.054 0.000 0.919 166 F CB 2.189 41.169 39.000 -0.035 0.000 1.211 166 F HN 0.102 nan 8.300 nan 0.000 0.446 167 S N 7.002 122.376 115.700 -0.543 0.000 2.461 167 S HA 0.464 4.934 4.470 0.000 0.000 0.322 167 S C -2.569 171.349 174.600 -1.136 0.000 1.063 167 S CA -1.160 56.692 58.200 -0.580 0.000 1.120 167 S CB 0.796 63.837 63.200 -0.265 0.000 0.968 167 S HN 0.356 nan 8.310 nan 0.000 0.467 168 P HA 0.144 nan 4.420 nan 0.000 0.266 168 P C -2.360 174.725 177.300 -0.359 0.000 1.193 168 P CA -0.928 61.656 63.100 -0.860 0.000 0.770 168 P CB -0.345 31.138 31.700 -0.361 0.000 0.836 169 P HA 0.033 nan 4.420 nan 0.000 0.272 169 P C -0.135 177.149 177.300 -0.026 0.000 1.230 169 P CA 0.137 63.198 63.100 -0.065 0.000 0.788 169 P CB 0.132 31.819 31.700 -0.022 0.000 0.949 170 D N 0.790 121.175 120.400 -0.025 0.000 2.706 170 D HA -0.187 4.453 4.640 0.000 0.000 0.230 170 D C 1.094 177.391 176.300 -0.004 0.000 1.184 170 D CA 1.972 55.964 54.000 -0.012 0.000 0.628 170 D CB -1.585 39.208 40.800 -0.010 0.000 1.019 170 D HN 0.831 nan 8.370 nan 0.000 0.415 171 G N -1.039 107.752 108.800 -0.015 0.000 2.155 171 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 171 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 171 G C 0.314 175.222 174.900 0.014 0.000 0.983 171 G CA 0.166 45.262 45.100 -0.007 0.000 0.676 171 G HN 0.703 nan 8.290 nan 0.000 0.528 172 L N 1.750 122.990 121.223 0.028 0.000 2.462 172 L HA 0.496 4.836 4.340 0.000 0.000 0.272 172 L C -1.603 175.321 176.870 0.089 0.000 1.166 172 L CA -1.558 53.328 54.840 0.075 0.000 0.880 172 L CB 0.269 42.411 42.059 0.139 0.000 1.142 172 L HN -0.053 nan 8.230 nan 0.000 0.473 173 P HA -0.031 nan 4.420 nan 0.000 0.267 173 P C 0.042 177.465 177.300 0.206 0.000 1.209 173 P CA 0.164 63.343 63.100 0.131 0.000 0.763 173 P CB 0.215 31.983 31.700 0.114 0.000 0.816 174 Y N 4.706 125.054 120.300 0.079 0.000 2.108 174 Y HA -0.402 4.149 4.550 0.000 0.000 0.274 174 Y C 1.990 178.035 175.900 0.241 0.000 1.229 174 Y CA 2.634 60.807 58.100 0.122 0.000 1.129 174 Y CB -0.314 38.173 38.460 0.045 0.000 0.946 174 Y HN 0.473 nan 8.280 nan 0.000 0.509 175 D N -1.011 119.613 120.400 0.372 0.000 2.149 175 D HA -0.175 4.465 4.640 0.000 0.000 0.201 175 D C 1.703 178.143 176.300 0.233 0.000 0.972 175 D CA 1.521 55.720 54.000 0.332 0.000 0.835 175 D CB -0.603 40.355 40.800 0.263 0.000 0.966 175 D HN 0.578 nan 8.370 nan 0.000 0.476 176 E N -0.399 119.909 120.200 0.180 0.000 2.072 176 E HA -0.103 4.248 4.350 0.000 0.000 0.191 176 E C 1.879 178.548 176.600 0.115 0.000 0.985 176 E CA 0.544 57.012 56.400 0.114 0.000 0.801 176 E CB -0.242 29.515 29.700 0.095 0.000 0.750 176 E HN 0.220 nan 8.360 nan 0.000 0.452 177 F N 0.814 120.793 119.950 0.049 0.000 2.069 177 F HA -0.251 4.276 4.527 0.000 0.000 0.298 177 F C 2.025 177.857 175.800 0.053 0.000 1.113 177 F CA 1.368 59.401 58.000 0.055 0.000 1.214 177 F CB -0.374 38.674 39.000 0.080 0.000 0.978 177 F HN 0.040 nan 8.300 nan 0.000 0.474 178 F N 0.175 120.221 119.950 0.161 0.000 2.202 178 F HA -0.142 4.385 4.527 0.000 0.000 0.301 178 F C 2.537 178.332 175.800 -0.009 0.000 1.082 178 F CA 1.674 59.710 58.000 0.060 0.000 1.313 178 F CB -1.259 37.719 39.000 -0.035 0.000 1.024 178 F HN 0.078 nan 8.300 nan 0.000 0.495 179 S N 0.095 115.684 115.700 -0.185 0.000 2.345 179 S HA -0.128 4.342 4.470 0.000 0.000 0.219 179 S C 2.169 176.607 174.600 -0.269 0.000 1.031 179 S CA 1.124 59.141 58.200 -0.305 0.000 0.984 179 S CB -0.240 62.880 63.200 -0.133 0.000 0.874 179 S HN 0.377 nan 8.310 nan 0.000 0.451 180 K N 0.813 121.078 120.400 -0.225 0.000 2.026 180 K HA -0.091 4.229 4.320 0.000 0.000 0.208 180 K C 2.372 178.808 176.600 -0.274 0.000 1.048 180 K CA 1.205 57.355 56.287 -0.228 0.000 0.929 180 K CB -0.444 31.921 32.500 -0.225 0.000 0.713 180 K HN 0.188 nan 8.250 nan 0.000 0.439 181 R N 1.693 121.964 120.500 -0.382 0.000 2.112 181 R HA -0.135 4.205 4.340 0.000 0.000 0.242 181 R C 2.268 178.447 176.300 -0.201 0.000 1.137 181 R CA 2.296 58.211 56.100 -0.309 0.000 0.944 181 R CB -0.870 29.263 30.300 -0.279 0.000 0.857 181 R HN 0.057 nan 8.270 nan 0.000 0.435 182 S N 0.297 115.838 115.700 -0.265 0.000 2.359 182 S HA -0.230 4.240 4.470 0.000 0.000 0.223 182 S C 1.745 176.233 174.600 -0.186 0.000 1.039 182 S CA 1.596 59.643 58.200 -0.256 0.000 1.042 182 S CB -0.476 62.437 63.200 -0.479 0.000 0.915 182 S HN 0.595 nan 8.310 nan 0.000 0.439 183 E N 1.228 121.310 120.200 -0.197 0.000 2.058 183 E HA -0.199 4.151 4.350 0.000 0.000 0.194 183 E C 2.183 178.707 176.600 -0.126 0.000 0.997 183 E CA 1.152 57.462 56.400 -0.149 0.000 0.801 183 E CB -0.340 29.275 29.700 -0.141 0.000 0.746 183 E HN 0.435 nan 8.360 nan 0.000 0.450 184 A N 1.376 124.120 122.820 -0.127 0.000 1.859 184 A HA -0.227 4.093 4.320 0.000 0.000 0.217 184 A C 2.215 179.741 177.584 -0.096 0.000 1.198 184 A CA 1.815 53.789 52.037 -0.104 0.000 0.629 184 A CB -0.960 17.978 19.000 -0.102 0.000 0.830 184 A HN 0.420 nan 8.150 nan 0.000 0.446 185 L N -0.346 120.821 121.223 -0.094 0.000 2.046 185 L HA -0.069 4.271 4.340 0.000 0.000 0.208 185 L C 2.335 179.129 176.870 -0.127 0.000 1.077 185 L CA 1.630 56.422 54.840 -0.081 0.000 0.747 185 L CB -0.633 41.404 42.059 -0.036 0.000 0.896 185 L HN 0.425 nan 8.230 nan 0.000 0.432 186 L N -0.852 120.292 121.223 -0.131 0.000 2.083 186 L HA -0.236 4.104 4.340 0.000 0.000 0.209 186 L C 2.674 179.439 176.870 -0.176 0.000 1.083 186 L CA 1.576 56.319 54.840 -0.161 0.000 0.752 186 L CB -0.569 41.414 42.059 -0.126 0.000 0.899 186 L HN 0.498 nan 8.230 nan 0.000 0.433 187 Q N -0.051 119.665 119.800 -0.140 0.000 2.084 187 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 187 Q C 2.209 178.124 176.000 -0.141 0.000 0.978 187 Q CA 1.742 57.467 55.803 -0.130 0.000 0.844 187 Q CB 0.113 28.790 28.738 -0.102 0.000 0.898 187 Q HN 0.373 nan 8.270 nan 0.000 0.426 188 V N 0.165 120.000 119.914 -0.131 0.000 2.548 188 V HA -0.186 3.934 4.120 0.000 0.000 0.249 188 V C 2.351 178.340 176.094 -0.175 0.000 1.055 188 V CA 1.035 63.262 62.300 -0.121 0.000 1.065 188 V CB -0.119 31.655 31.823 -0.082 0.000 0.681 188 V HN 0.191 nan 8.190 nan 0.000 0.462 189 V N 0.092 119.855 119.914 -0.252 0.000 2.261 189 V HA -0.251 3.869 4.120 0.000 0.000 0.246 189 V C 2.603 178.401 176.094 -0.494 0.000 1.047 189 V CA 2.089 64.141 62.300 -0.414 0.000 1.015 189 V CB -0.751 30.737 31.823 -0.559 0.000 0.642 189 V HN 0.462 nan 8.190 nan 0.000 0.446 190 R N -0.048 120.199 120.500 -0.422 0.000 2.091 190 R HA -0.176 4.164 4.340 0.000 0.000 0.238 190 R C 2.661 178.804 176.300 -0.262 0.000 1.136 190 R CA 1.686 57.561 56.100 -0.374 0.000 0.959 190 R CB -0.722 29.425 30.300 -0.255 0.000 0.856 190 R HN 0.531 nan 8.270 nan 0.000 0.437 191 S N 0.071 115.654 115.700 -0.195 0.000 2.365 191 S HA -0.171 4.299 4.470 0.000 0.000 0.221 191 S C 2.161 176.687 174.600 -0.122 0.000 1.037 191 S CA 1.833 59.953 58.200 -0.132 0.000 1.060 191 S CB -0.699 62.440 63.200 -0.102 0.000 0.974 191 S HN 0.537 nan 8.310 nan 0.000 0.427 192 G N 0.499 109.222 108.800 -0.128 0.000 2.469 192 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 192 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 192 G C 1.583 176.430 174.900 -0.088 0.000 1.136 192 G CA 1.145 46.194 45.100 -0.085 0.000 0.759 192 G HN 0.789 nan 8.290 nan 0.000 0.562 193 A N -0.754 121.945 122.820 -0.202 0.000 2.072 193 A HA 0.450 4.770 4.320 0.000 0.000 0.216 193 A C 1.382 178.895 177.584 -0.118 0.000 1.156 193 A CA 1.236 53.154 52.037 -0.198 0.000 0.701 193 A CB -0.001 18.581 19.000 -0.696 0.000 0.816 193 A HN 0.869 nan 8.150 nan 0.000 0.458 194 S N -1.175 114.447 115.700 -0.130 0.000 3.877 194 S HA -0.093 4.377 4.470 0.000 0.000 0.520 194 S C -0.355 174.200 174.600 -0.075 0.000 0.778 194 S CA 0.690 58.843 58.200 -0.078 0.000 1.362 194 S CB -2.014 61.169 63.200 -0.028 0.000 0.850 194 S HN 0.519 nan 8.310 nan 0.000 0.695 203 D N 0.920 121.330 120.400 0.017 0.000 3.165 203 D HA 0.366 5.006 4.640 0.000 0.000 0.264 203 D C -0.129 176.205 176.300 0.056 0.000 1.363 203 D CA 0.109 54.129 54.000 0.034 0.000 1.166 203 D CB 0.239 41.055 40.800 0.026 0.000 1.291 203 D HN 0.284 nan 8.370 nan 0.000 0.390 204 I N 3.269 123.872 120.570 0.055 0.000 2.421 204 I HA 0.225 4.395 4.170 0.000 0.000 0.291 204 I C -2.056 174.114 176.117 0.089 0.000 1.089 204 I CA -1.552 59.803 61.300 0.091 0.000 1.354 204 I CB 0.989 39.051 38.000 0.103 0.000 1.413 204 I HN -0.010 nan 8.210 nan 0.000 0.513 205 P HA 0.078 nan 4.420 nan 0.000 0.268 205 P C -0.773 176.623 177.300 0.160 0.000 1.205 205 P CA -0.099 63.080 63.100 0.132 0.000 0.771 205 P CB 0.647 32.428 31.700 0.135 0.000 0.858 206 V N 3.892 123.922 119.914 0.194 0.000 2.409 206 V HA 0.387 4.507 4.120 0.000 0.000 0.291 206 V C 0.405 176.724 176.094 0.375 0.000 1.020 206 V CA -0.613 61.840 62.300 0.256 0.000 0.848 206 V CB 1.586 33.525 31.823 0.192 0.000 0.990 206 V HN 0.406 nan 8.190 nan 0.000 0.430 207 V N 3.431 123.534 119.914 0.315 0.000 3.019 207 V HA 0.777 4.897 4.120 0.000 0.000 0.317 207 V C -0.611 175.565 176.094 0.136 0.000 1.094 207 V CA -1.011 61.453 62.300 0.272 0.000 1.000 207 V CB 2.028 34.036 31.823 0.309 0.000 1.060 207 V HN 0.605 nan 8.190 nan 0.000 0.443 208 L N 2.273 123.487 121.223 -0.015 0.000 2.334 208 L HA 0.703 5.044 4.340 0.000 0.000 0.273 208 L C -0.666 176.052 176.870 -0.255 0.000 1.013 208 L CA -0.346 54.397 54.840 -0.163 0.000 0.816 208 L CB 1.923 43.785 42.059 -0.329 0.000 1.278 208 L HN 0.564 nan 8.230 nan 0.000 0.431 209 I N 1.636 121.923 120.570 -0.472 0.000 2.582 209 I HA 0.387 4.557 4.170 0.000 0.000 0.292 209 I C -0.915 174.622 176.117 -0.967 0.000 1.066 209 I CA -0.444 60.221 61.300 -1.059 0.000 1.053 209 I CB 2.339 39.954 38.000 -0.642 0.000 1.241 209 I HN 0.465 nan 8.210 nan 0.000 0.421 210 E N 4.546 123.910 120.200 -1.393 0.000 2.460 210 E HA 0.326 4.676 4.350 0.000 0.000 0.249 210 E C -0.420 176.000 176.600 -0.300 0.000 0.962 210 E CA -0.291 55.734 56.400 -0.625 0.000 0.787 210 E CB 0.461 29.935 29.700 -0.376 0.000 1.341 210 E HN 0.413 nan 8.360 nan 0.000 0.407 211 N N 1.529 120.091 118.700 -0.231 0.000 2.494 211 N HA -0.064 4.676 4.740 0.000 0.000 0.182 211 N C 0.270 175.790 175.510 0.016 0.000 1.076 211 N CA 0.193 53.234 53.050 -0.014 0.000 0.908 211 N CB 0.226 38.672 38.487 -0.070 0.000 0.967 211 N HN 0.358 nan 8.380 nan 0.000 0.449 212 S N -0.216 115.457 115.700 -0.045 0.000 2.558 212 S HA 0.144 4.614 4.470 0.000 0.000 0.288 212 S C 1.612 176.243 174.600 0.051 0.000 1.318 212 S CA -0.195 57.997 58.200 -0.014 0.000 1.056 212 S CB 0.874 64.058 63.200 -0.027 0.000 0.853 212 S HN 0.381 nan 8.310 nan 0.000 0.505 213 G N 3.861 112.686 108.800 0.041 0.000 2.448 213 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 213 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 213 G C 0.986 175.915 174.900 0.048 0.000 1.127 213 G CA 0.505 45.636 45.100 0.052 0.000 0.766 213 G HN 0.855 nan 8.290 nan 0.000 0.552 214 R N -0.440 120.081 120.500 0.035 0.000 2.788 214 R HA 0.388 4.728 4.340 0.000 0.000 0.264 214 R C 0.427 176.750 176.300 0.039 0.000 1.267 214 R CA -0.524 55.596 56.100 0.032 0.000 1.213 214 R CB -1.240 29.073 30.300 0.022 0.000 1.256 214 R HN 0.107 nan 8.270 nan 0.000 0.556 215 C N 2.103 121.441 119.300 0.063 0.000 2.657 215 C HA 0.091 4.551 4.460 0.000 0.000 0.420 215 C C 0.313 175.341 174.990 0.064 0.000 1.323 215 C CA -0.368 58.699 59.018 0.081 0.000 1.894 215 C CB -0.460 27.381 27.740 0.169 0.000 2.681 215 C HN 0.629 nan 8.230 nan 0.000 0.613 216 N N 3.544 122.272 118.700 0.047 0.000 2.415 216 N HA 0.297 5.037 4.740 0.000 0.000 0.248 216 N C -0.553 174.980 175.510 0.039 0.000 1.271 216 N CA 0.354 53.422 53.050 0.029 0.000 0.913 216 N CB 0.525 39.015 38.487 0.005 0.000 1.129 216 N HN 0.634 nan 8.380 nan 0.000 0.444 217 K N 0.682 121.095 120.400 0.021 0.000 2.395 217 K HA 0.326 4.646 4.320 0.000 0.000 0.247 217 K C -0.198 176.402 176.600 0.000 0.000 0.973 217 K CA -0.923 55.373 56.287 0.013 0.000 0.828 217 K CB 1.406 33.912 32.500 0.011 0.000 1.272 217 K HN 0.571 nan 8.250 nan 0.000 0.439 218 N N -0.256 118.439 118.700 -0.007 0.000 2.495 218 N HA 0.053 4.793 4.740 0.000 0.000 0.294 218 N C -0.052 175.451 175.510 -0.012 0.000 1.276 218 N CA -0.255 52.788 53.050 -0.012 0.000 0.973 218 N CB -0.004 38.473 38.487 -0.016 0.000 1.143 218 N HN 0.464 nan 8.380 nan 0.000 0.589 219 D N -1.317 119.075 120.400 -0.013 0.000 2.310 219 D HA -0.034 4.606 4.640 0.000 0.000 0.212 219 D C 0.503 176.795 176.300 -0.014 0.000 0.965 219 D CA 1.012 55.005 54.000 -0.012 0.000 0.879 219 D CB -0.095 40.698 40.800 -0.011 0.000 0.921 219 D HN 0.432 nan 8.370 nan 0.000 0.510 220 S N -0.010 115.680 115.700 -0.018 0.000 2.605 220 S HA 0.025 4.495 4.470 0.000 0.000 0.217 220 S C 0.187 174.773 174.600 -0.022 0.000 0.958 220 S CA -0.044 58.142 58.200 -0.022 0.000 0.919 220 S CB 0.162 63.345 63.200 -0.028 0.000 0.780 220 S HN 0.160 nan 8.310 nan 0.000 0.507 221 D N 1.188 121.577 120.400 -0.018 0.000 3.077 221 D HA -0.146 4.494 4.640 0.000 0.000 0.212 221 D C -0.302 175.985 176.300 -0.021 0.000 1.125 221 D CA 0.800 54.792 54.000 -0.013 0.000 0.970 221 D CB -0.902 39.893 40.800 -0.009 0.000 1.110 221 D HN 0.545 nan 8.370 nan 0.000 0.419 222 E N 0.541 120.718 120.200 -0.038 0.000 2.373 222 E HA 0.191 4.541 4.350 0.000 0.000 0.263 222 E C 0.242 176.809 176.600 -0.055 0.000 1.073 222 E CA -0.415 55.941 56.400 -0.073 0.000 0.894 222 E CB 0.749 30.392 29.700 -0.095 0.000 1.008 222 E HN 0.111 nan 8.360 nan 0.000 0.420 223 K N 1.654 122.001 120.400 -0.089 0.000 2.416 223 K HA 0.115 4.435 4.320 0.000 0.000 0.283 223 K C -0.379 176.255 176.600 0.057 0.000 1.037 223 K CA -0.116 56.169 56.287 -0.002 0.000 0.995 223 K CB 0.457 32.947 32.500 -0.016 0.000 0.938 223 K HN 0.262 nan 8.250 nan 0.000 0.475 224 V N 2.082 122.062 119.914 0.109 0.000 2.628 224 V HA 0.421 4.541 4.120 0.000 0.000 0.306 224 V C 0.152 176.317 176.094 0.118 0.000 1.045 224 V CA -1.308 61.058 62.300 0.110 0.000 0.905 224 V CB 1.077 32.915 31.823 0.024 0.000 0.997 224 V HN 0.534 nan 8.190 nan 0.000 0.436 225 L N 3.425 124.707 121.223 0.098 0.000 2.476 225 L HA 0.297 4.637 4.340 0.000 0.000 0.255 225 L C -1.280 175.487 176.870 -0.172 0.000 1.218 225 L CA -1.265 53.550 54.840 -0.042 0.000 0.819 225 L CB 0.028 42.050 42.059 -0.062 0.000 1.119 225 L HN 0.389 nan 8.230 nan 0.000 0.485 226 P HA -0.157 nan 4.420 nan 0.000 0.220 226 P C 0.435 177.466 177.300 -0.447 0.000 1.144 226 P CA 1.187 63.965 63.100 -0.537 0.000 0.800 226 P CB -0.105 30.906 31.700 -1.148 0.000 0.772 227 N N -1.771 116.713 118.700 -0.360 0.000 2.383 227 N HA 0.107 4.847 4.740 0.000 0.000 0.192 227 N C 1.249 176.704 175.510 -0.092 0.000 1.141 227 N CA 0.647 53.599 53.050 -0.162 0.000 0.851 227 N CB -1.003 37.462 38.487 -0.038 0.000 0.976 227 N HN 0.137 nan 8.380 nan 0.000 0.465 228 G N -0.064 108.676 108.800 -0.100 0.000 2.184 228 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 228 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 228 G C -0.073 174.811 174.900 -0.026 0.000 0.975 228 G CA 0.244 45.313 45.100 -0.053 0.000 0.642 228 G HN 0.422 nan 8.290 nan 0.000 0.536 229 I N 1.773 122.326 120.570 -0.028 0.000 2.529 229 I HA 0.441 4.611 4.170 0.000 0.000 0.284 229 I C 1.219 177.360 176.117 0.040 0.000 1.082 229 I CA 0.016 61.312 61.300 -0.006 0.000 1.406 229 I CB 1.341 39.301 38.000 -0.067 0.000 1.405 229 I HN 0.298 nan 8.210 nan 0.000 0.548 230 A N 8.470 131.309 122.820 0.032 0.000 2.444 230 A HA 0.031 4.351 4.320 0.000 0.000 0.287 230 A C 1.009 178.618 177.584 0.042 0.000 1.195 230 A CA -0.474 51.562 52.037 -0.001 0.000 0.858 230 A CB -0.208 18.750 19.000 -0.069 0.000 1.117 230 A HN 1.023 nan 8.150 nan 0.000 0.521 231 W N 3.706 124.992 121.300 -0.022 0.000 2.436 231 W HA -0.123 4.537 4.660 0.000 0.000 0.284 231 W C 0.740 177.273 176.519 0.024 0.000 1.225 231 W CA 0.944 58.292 57.345 0.005 0.000 1.271 231 W CB -0.583 28.864 29.460 -0.021 0.000 1.114 231 W HN 0.571 nan 8.180 nan 0.000 0.559 232 I N 2.015 122.104 120.570 -0.802 0.000 2.133 232 I HA -0.190 3.980 4.170 0.000 0.000 0.238 232 I C -0.261 175.644 176.117 -0.353 0.000 1.074 232 I CA 1.303 62.113 61.300 -0.816 0.000 1.342 232 I CB -2.097 35.223 38.000 -1.134 0.000 1.053 232 I HN -0.193 nan 8.210 nan 0.000 0.404 233 P HA -0.229 nan 4.420 nan 0.000 0.215 233 P C 1.504 178.766 177.300 -0.063 0.000 1.157 233 P CA 1.782 64.777 63.100 -0.175 0.000 0.874 233 P CB -0.194 31.420 31.700 -0.144 0.000 0.790 234 H N -0.624 118.420 119.070 -0.044 0.000 2.353 234 H HA -0.172 4.384 4.556 0.000 0.000 0.298 234 H C 1.819 177.184 175.328 0.063 0.000 1.103 234 H CA 1.707 57.774 56.048 0.032 0.000 1.293 234 H CB -0.843 28.969 29.762 0.084 0.000 1.372 234 H HN -0.058 nan 8.280 nan 0.000 0.501 235 L N -0.298 121.021 121.223 0.160 0.000 2.005 235 L HA -0.092 4.248 4.340 0.000 0.000 0.207 235 L C 2.233 179.128 176.870 0.043 0.000 1.072 235 L CA 1.499 56.437 54.840 0.164 0.000 0.744 235 L CB -0.790 41.439 42.059 0.283 0.000 0.895 235 L HN 0.226 nan 8.230 nan 0.000 0.433 236 V N -0.149 119.764 119.914 -0.002 0.000 2.626 236 V HA -0.273 3.847 4.120 0.000 0.000 0.252 236 V C 2.595 178.666 176.094 -0.039 0.000 1.067 236 V CA 1.889 64.185 62.300 -0.007 0.000 1.081 236 V CB -0.718 31.087 31.823 -0.031 0.000 0.686 236 V HN 0.641 nan 8.190 nan 0.000 0.468 237 Q N -0.050 119.696 119.800 -0.089 0.000 2.016 237 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 237 Q C 2.354 178.290 176.000 -0.107 0.000 0.978 237 Q CA 2.198 57.933 55.803 -0.114 0.000 0.833 237 Q CB -0.186 28.452 28.738 -0.167 0.000 0.895 237 Q HN 0.651 nan 8.270 nan 0.000 0.427 238 T N 1.723 116.187 114.554 -0.151 0.000 2.653 238 T HA -0.209 4.141 4.350 0.000 0.000 0.268 238 T C 1.823 176.521 174.700 -0.003 0.000 1.035 238 T CA 1.613 63.668 62.100 -0.074 0.000 1.154 238 T CB -0.319 68.529 68.868 -0.033 0.000 0.862 238 T HN 0.278 nan 8.240 nan 0.000 0.441 239 I N 0.865 121.444 120.570 0.016 0.000 2.091 239 I HA -0.242 3.928 4.170 0.000 0.000 0.239 239 I C 2.824 178.958 176.117 0.027 0.000 1.061 239 I CA 1.411 62.735 61.300 0.040 0.000 1.317 239 I CB -0.808 37.228 38.000 0.061 0.000 1.031 239 I HN 0.250 nan 8.210 nan 0.000 0.401 240 T N 0.115 114.671 114.554 0.003 0.000 2.665 240 T HA -0.234 4.116 4.350 0.000 0.000 0.268 240 T C 1.753 176.451 174.700 -0.003 0.000 1.035 240 T CA 1.701 63.795 62.100 -0.009 0.000 1.151 240 T CB -0.269 68.574 68.868 -0.042 0.000 0.862 240 T HN 0.397 nan 8.240 nan 0.000 0.438 241 E N 0.008 120.202 120.200 -0.009 0.000 2.077 241 E HA -0.093 4.257 4.350 0.000 0.000 0.193 241 E C 2.338 178.947 176.600 0.016 0.000 0.989 241 E CA 1.009 57.408 56.400 -0.001 0.000 0.800 241 E CB -0.138 29.557 29.700 -0.008 0.000 0.746 241 E HN 0.246 nan 8.360 nan 0.000 0.452 242 V N 1.203 121.132 119.914 0.025 0.000 2.358 242 V HA -0.248 3.872 4.120 0.000 0.000 0.246 242 V C 2.305 178.419 176.094 0.034 0.000 1.047 242 V CA 1.658 63.979 62.300 0.036 0.000 1.035 242 V CB -0.705 31.146 31.823 0.046 0.000 0.658 242 V HN 0.325 nan 8.190 nan 0.000 0.452 243 A N -0.132 122.710 122.820 0.036 0.000 1.917 243 A HA -0.196 4.124 4.320 0.000 0.000 0.219 243 A C 2.061 179.666 177.584 0.035 0.000 1.182 243 A CA 1.955 54.017 52.037 0.042 0.000 0.633 243 A CB -0.527 18.508 19.000 0.058 0.000 0.819 243 A HN 0.538 nan 8.150 nan 0.000 0.448 244 L N 0.218 121.457 121.223 0.026 0.000 2.592 244 L HA 0.055 4.395 4.340 0.000 0.000 0.227 244 L C 0.425 177.308 176.870 0.021 0.000 1.127 244 L CA -0.273 54.580 54.840 0.021 0.000 0.884 244 L CB -0.703 41.363 42.059 0.013 0.000 1.065 244 L HN 0.536 nan 8.230 nan 0.000 0.457 245 N N -0.042 118.673 118.700 0.024 0.000 2.482 245 N HA -0.086 4.654 4.740 0.000 0.000 0.260 245 N C 0.683 176.208 175.510 0.025 0.000 1.236 245 N CA -0.235 52.831 53.050 0.025 0.000 0.938 245 N CB 0.624 39.130 38.487 0.031 0.000 1.128 245 N HN -0.177 nan 8.380 nan 0.000 0.448 246 K N 0.309 120.723 120.400 0.024 0.000 2.588 246 K HA -0.046 4.274 4.320 0.000 0.000 0.196 246 K C -0.406 176.208 176.600 0.024 0.000 1.044 246 K CA 0.437 56.737 56.287 0.022 0.000 0.934 246 K CB -0.329 32.184 32.500 0.021 0.000 0.773 246 K HN 0.553 nan 8.250 nan 0.000 0.489 247 S N 1.339 117.056 115.700 0.028 0.000 2.601 247 S HA 0.132 4.602 4.470 0.000 0.000 0.271 247 S C -0.436 174.180 174.600 0.026 0.000 1.305 247 S CA -0.846 57.372 58.200 0.031 0.000 1.022 247 S CB 0.981 64.204 63.200 0.038 0.000 0.940 247 S HN 0.173 nan 8.310 nan 0.000 0.525 248 E N 1.633 121.850 120.200 0.027 0.000 2.354 248 E HA 0.218 4.568 4.350 0.000 0.000 0.269 248 E C 0.099 176.713 176.600 0.024 0.000 1.036 248 E CA -0.014 56.401 56.400 0.024 0.000 0.876 248 E CB 0.958 30.675 29.700 0.028 0.000 1.009 248 E HN 0.466 nan 8.360 nan 0.000 0.416 249 S N 1.706 117.417 115.700 0.020 0.000 2.617 249 S HA 0.257 4.727 4.470 0.000 0.000 0.259 249 S C 0.510 175.131 174.600 0.034 0.000 1.301 249 S CA -0.500 57.710 58.200 0.016 0.000 0.984 249 S CB 0.432 63.639 63.200 0.013 0.000 0.954 249 S HN 0.298 nan 8.310 nan 0.000 0.572 250 I N 2.313 122.899 120.570 0.027 0.000 2.328 250 I HA 0.285 4.455 4.170 0.000 0.000 0.287 250 I C -0.437 175.759 176.117 0.131 0.000 1.012 250 I CA -0.523 60.814 61.300 0.061 0.000 1.195 250 I CB 0.144 38.148 38.000 0.007 0.000 1.350 250 I HN 0.443 nan 8.210 nan 0.000 0.464 251 F N 7.492 127.436 119.950 -0.010 0.000 2.467 251 F HA 0.287 4.814 4.527 0.000 0.000 0.362 251 F C 0.093 175.901 175.800 0.015 0.000 1.090 251 F CA -0.604 57.391 58.000 -0.009 0.000 1.202 251 F CB 0.953 39.951 39.000 -0.004 0.000 1.113 251 F HN 0.140 nan 8.300 nan 0.000 0.541 252 V N 7.126 126.846 119.914 -0.323 0.000 2.334 252 V HA 0.248 4.369 4.120 0.000 0.000 0.267 252 V C -0.404 175.324 176.094 -0.610 0.000 1.040 252 V CA -0.563 61.557 62.300 -0.300 0.000 0.866 252 V CB 0.491 32.255 31.823 -0.099 0.000 1.019 252 V HN 0.742 nan 8.190 nan 0.000 0.468 253 D N 3.539 123.655 120.400 -0.473 0.000 2.553 253 D HA 0.328 4.968 4.640 0.000 0.000 0.249 253 D C 0.787 176.984 176.300 -0.172 0.000 1.062 253 D CA -1.101 52.660 54.000 -0.398 0.000 1.085 253 D CB 1.461 42.020 40.800 -0.403 0.000 1.350 253 D HN 0.019 nan 8.370 nan 0.000 0.575 254 K N -0.343 119.986 120.400 -0.118 0.000 2.152 254 K HA -0.109 4.212 4.320 0.000 0.000 0.206 254 K C 1.207 177.777 176.600 -0.049 0.000 1.048 254 K CA 1.652 57.899 56.287 -0.068 0.000 0.933 254 K CB -0.425 32.048 32.500 -0.046 0.000 0.721 254 K HN 0.447 nan 8.250 nan 0.000 0.447 255 N N -0.134 118.541 118.700 -0.042 0.000 2.270 255 N HA -0.104 4.636 4.740 0.000 0.000 0.181 255 N C 1.273 176.771 175.510 -0.020 0.000 1.016 255 N CA 0.810 53.847 53.050 -0.021 0.000 0.870 255 N CB -0.185 38.300 38.487 -0.003 0.000 0.979 255 N HN 0.065 nan 8.380 nan 0.000 0.431 256 L N 0.311 121.518 121.223 -0.028 0.000 2.362 256 L HA 0.128 4.469 4.340 0.000 0.000 0.219 256 L C 1.173 178.024 176.870 -0.032 0.000 1.134 256 L CA 1.273 56.106 54.840 -0.012 0.000 0.807 256 L CB -0.014 42.049 42.059 0.006 0.000 0.927 256 L HN 0.210 nan 8.230 nan 0.000 0.447 257 I N -2.106 118.437 120.570 -0.045 0.000 3.939 257 I HA 0.102 4.272 4.170 0.000 0.000 0.313 257 I C 0.506 176.596 176.117 -0.045 0.000 1.274 257 I CA -0.320 60.944 61.300 -0.060 0.000 1.301 257 I CB -0.117 37.849 38.000 -0.057 0.000 1.105 257 I HN 0.035 nan 8.210 nan 0.000 0.427 258 D N 0.000 120.380 120.400 -0.033 0.000 6.856 258 D HA 0.000 4.640 4.640 0.000 0.000 0.175 258 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 258 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683