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 3aea_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.306 177.300 0.010 0.000 1.155 9 P CA 0.000 63.107 63.100 0.011 0.000 0.800 9 P CB 0.000 31.708 31.700 0.013 0.000 0.726 10 R N 1.666 122.174 120.500 0.012 0.000 2.255 10 R HA 0.638 4.977 4.340 -0.002 0.000 0.326 10 R C -0.204 176.104 176.300 0.012 0.000 0.986 10 R CA -0.145 55.960 56.100 0.008 0.000 0.847 10 R CB 0.751 31.055 30.300 0.006 0.000 1.111 10 R HN 0.383 nan 8.270 nan 0.000 0.452 11 I N 2.833 123.405 120.570 0.004 0.000 2.330 11 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 11 I C -0.057 176.044 176.117 -0.026 0.000 1.001 11 I CA -0.838 60.466 61.300 0.006 0.000 1.193 11 I CB 1.364 39.370 38.000 0.009 0.000 1.345 11 I HN 0.273 nan 8.210 nan 0.000 0.461 12 K N 6.646 127.025 120.400 -0.034 0.000 2.159 12 K HA 0.460 4.779 4.320 -0.002 0.000 0.266 12 K C -0.940 175.524 176.600 -0.227 0.000 0.975 12 K CA -0.523 55.664 56.287 -0.166 0.000 0.865 12 K CB 1.069 33.440 32.500 -0.215 0.000 1.087 12 K HN 0.333 nan 8.250 nan 0.000 0.446 13 K N 3.382 123.591 120.400 -0.319 0.000 2.183 13 K HA 0.374 4.693 4.320 -0.002 0.000 0.274 13 K C -1.010 175.340 176.600 -0.417 0.000 1.009 13 K CA -0.404 55.749 56.287 -0.223 0.000 0.888 13 K CB 0.893 33.321 32.500 -0.121 0.000 1.078 13 K HN 0.362 nan 8.250 nan 0.000 0.459 14 F N 1.314 121.291 119.950 0.044 0.000 2.477 14 F HA 0.409 4.935 4.527 -0.001 0.000 0.335 14 F C 0.002 175.824 175.800 0.036 0.000 1.130 14 F CA -0.908 57.121 58.000 0.048 0.000 0.948 14 F CB 1.904 40.951 39.000 0.079 0.000 1.154 14 F HN 0.475 nan 8.300 nan 0.000 0.439 15 A N 5.921 128.832 122.820 0.151 0.000 2.256 15 A HA 0.802 5.121 4.320 -0.002 0.000 0.317 15 A C -0.663 176.916 177.584 -0.010 0.000 1.318 15 A CA -0.426 51.636 52.037 0.041 0.000 0.894 15 A CB 0.011 19.009 19.000 -0.002 0.000 1.165 15 A HN 0.747 nan 8.150 nan 0.000 0.525 16 I N 1.744 122.314 120.570 0.001 0.000 2.474 16 I HA 0.222 4.391 4.170 -0.002 0.000 0.294 16 I C -0.490 175.577 176.117 -0.083 0.000 1.005 16 I CA -0.893 60.393 61.300 -0.023 0.000 1.113 16 I CB 1.756 39.831 38.000 0.125 0.000 1.289 16 I HN 0.714 nan 8.210 nan 0.000 0.436 17 Y N 6.423 126.557 120.300 -0.276 0.000 2.544 17 Y HA 0.213 4.762 4.550 -0.001 0.000 0.330 17 Y C -0.188 175.652 175.900 -0.101 0.000 1.136 17 Y CA 0.258 58.235 58.100 -0.205 0.000 1.417 17 Y CB 0.265 38.633 38.460 -0.153 0.000 1.229 17 Y HN 0.405 nan 8.280 nan 0.000 0.532 18 R N 5.683 125.881 120.500 -0.504 0.000 2.575 18 R HA 0.256 4.595 4.340 -0.002 0.000 0.293 18 R C -2.082 173.979 176.300 -0.398 0.000 0.983 18 R CA -0.860 55.015 56.100 -0.375 0.000 0.887 18 R CB 1.708 31.743 30.300 -0.442 0.000 1.184 18 R HN 0.897 nan 8.270 nan 0.000 0.445 19 W N 2.267 123.428 121.300 -0.230 0.000 3.439 19 W HA 0.261 4.920 4.660 -0.002 0.000 0.323 19 W C -1.527 175.003 176.519 0.019 0.000 1.174 19 W CA -0.537 56.754 57.345 -0.090 0.000 1.224 19 W CB 1.633 31.084 29.460 -0.016 0.000 1.348 19 W HN 0.494 nan 8.180 nan 0.000 0.498 20 D N 6.218 126.207 120.400 -0.686 0.000 2.408 20 D HA 0.471 5.110 4.640 -0.002 0.000 0.243 20 D C -1.698 173.891 176.300 -1.185 0.000 1.075 20 D CA -2.100 51.496 54.000 -0.675 0.000 0.832 20 D CB 2.999 43.609 40.800 -0.317 0.000 1.162 20 D HN 0.031 nan 8.370 nan 0.000 0.515 21 P HA 0.052 nan 4.420 nan 0.000 0.227 21 P C 0.310 177.392 177.300 -0.365 0.000 1.161 21 P CA 0.475 63.068 63.100 -0.845 0.000 0.788 21 P CB 0.449 31.899 31.700 -0.416 0.000 0.822 22 D N -0.502 119.730 120.400 -0.281 0.000 2.323 22 D HA -0.030 4.609 4.640 -0.002 0.000 0.209 22 D C 0.781 176.998 176.300 -0.138 0.000 0.973 22 D CA 0.569 54.475 54.000 -0.156 0.000 0.874 22 D CB 0.252 40.984 40.800 -0.114 0.000 0.930 22 D HN 0.241 nan 8.370 nan 0.000 0.521 23 K N 1.690 121.978 120.400 -0.186 0.000 2.258 23 K HA 0.133 4.453 4.320 -0.002 0.000 0.284 23 K C -0.543 175.993 176.600 -0.106 0.000 1.051 23 K CA -0.197 56.011 56.287 -0.132 0.000 0.923 23 K CB 0.852 33.271 32.500 -0.136 0.000 1.046 23 K HN -0.251 nan 8.250 nan 0.000 0.474 24 T N 2.697 117.216 114.554 -0.057 0.000 2.817 24 T HA 0.160 4.509 4.350 -0.002 0.000 0.295 24 T C 0.906 175.603 174.700 -0.006 0.000 0.958 24 T CA 0.594 62.679 62.100 -0.024 0.000 1.157 24 T CB 0.716 69.575 68.868 -0.015 0.000 0.898 24 T HN 0.875 nan 8.240 nan 0.000 0.536 25 G N 3.227 112.043 108.800 0.028 0.000 2.198 25 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.260 25 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.260 25 G C -0.159 174.782 174.900 0.070 0.000 1.025 25 G CA 0.040 45.175 45.100 0.057 0.000 0.769 25 G HN 0.853 nan 8.290 nan 0.000 0.507 26 D N 0.886 121.323 120.400 0.061 0.000 2.339 26 D HA 0.451 5.090 4.640 -0.002 0.000 0.256 26 D C 0.981 177.458 176.300 0.295 0.000 1.214 26 D CA -0.166 53.880 54.000 0.075 0.000 0.877 26 D CB 0.335 41.091 40.800 -0.074 0.000 1.111 26 D HN 0.654 nan 8.370 nan 0.000 0.478 27 K N 3.308 123.864 120.400 0.261 0.000 2.118 27 K HA 0.571 4.891 4.320 -0.002 0.000 0.267 27 K C -2.476 174.364 176.600 0.401 0.000 0.991 27 K CA -1.849 54.623 56.287 0.309 0.000 0.916 27 K CB 0.962 33.555 32.500 0.154 0.000 1.041 27 K HN 0.160 nan 8.250 nan 0.000 0.455 28 P HA -0.071 nan 4.420 nan 0.000 0.264 28 P C -1.027 176.287 177.300 0.023 0.000 1.193 28 P CA 0.577 63.694 63.100 0.028 0.000 0.763 28 P CB 0.240 31.863 31.700 -0.128 0.000 0.810 29 H N 1.167 120.100 119.070 -0.229 0.000 2.990 29 H HA 0.474 5.029 4.556 -0.001 0.000 0.336 29 H C -0.986 174.236 175.328 -0.178 0.000 1.306 29 H CA -1.146 54.818 56.048 -0.140 0.000 1.118 29 H CB 0.622 30.344 29.762 -0.066 0.000 1.856 29 H HN 0.128 nan 8.280 nan 0.000 0.538 30 M N 1.542 121.118 119.600 -0.039 0.000 2.318 30 M HA 0.344 4.823 4.480 -0.002 0.000 0.347 30 M C -0.216 176.054 176.300 -0.050 0.000 1.175 30 M CA -0.259 54.985 55.300 -0.093 0.000 1.075 30 M CB 1.410 33.991 32.600 -0.032 0.000 1.614 30 M HN 0.704 nan 8.290 nan 0.000 0.456 31 Q N 0.962 120.691 119.800 -0.119 0.000 2.337 31 Q HA 0.492 4.831 4.340 -0.002 0.000 0.270 31 Q C -1.305 174.488 176.000 -0.345 0.000 1.043 31 Q CA -0.326 55.354 55.803 -0.204 0.000 0.794 31 Q CB 1.994 30.602 28.738 -0.215 0.000 1.281 31 Q HN 0.724 nan 8.270 nan 0.000 0.446 32 T N 3.416 117.746 114.554 -0.373 0.000 2.799 32 T HA 0.471 4.820 4.350 -0.002 0.000 0.286 32 T C -1.186 173.250 174.700 -0.441 0.000 0.973 32 T CA -0.136 61.802 62.100 -0.270 0.000 1.035 32 T CB 0.275 69.074 68.868 -0.114 0.000 0.932 32 T HN 0.336 nan 8.240 nan 0.000 0.469 33 Y N 1.362 121.721 120.300 0.099 0.000 2.425 33 Y HA 0.406 4.955 4.550 -0.001 0.000 0.344 33 Y C 0.513 176.507 175.900 0.157 0.000 0.969 33 Y CA -1.315 56.850 58.100 0.108 0.000 1.052 33 Y CB 1.534 40.050 38.460 0.093 0.000 1.215 33 Y HN 0.628 nan 8.280 nan 0.000 0.451 34 E N 3.288 123.638 120.200 0.251 0.000 2.179 34 E HA 0.675 5.024 4.350 -0.002 0.000 0.275 34 E C -1.282 175.433 176.600 0.192 0.000 0.945 34 E CA -0.769 55.740 56.400 0.181 0.000 0.792 34 E CB 2.051 31.806 29.700 0.092 0.000 1.125 34 E HN 0.340 nan 8.360 nan 0.000 0.397 35 I N 2.165 122.852 120.570 0.196 0.000 2.569 35 I HA 0.186 4.355 4.170 -0.002 0.000 0.290 35 I C -0.639 175.549 176.117 0.119 0.000 1.088 35 I CA -0.826 60.580 61.300 0.177 0.000 1.047 35 I CB 1.902 40.063 38.000 0.268 0.000 1.237 35 I HN 0.741 nan 8.210 nan 0.000 0.421 36 D N 5.899 126.348 120.400 0.082 0.000 2.343 36 D HA 0.192 4.831 4.640 -0.002 0.000 0.255 36 D C 0.888 177.224 176.300 0.061 0.000 1.187 36 D CA -0.061 53.974 54.000 0.058 0.000 0.875 36 D CB 1.347 42.172 40.800 0.042 0.000 1.136 36 D HN 0.427 nan 8.370 nan 0.000 0.469 37 L N 3.748 125.003 121.223 0.054 0.000 2.554 37 L HA -0.053 4.286 4.340 -0.002 0.000 0.226 37 L C 1.663 178.555 176.870 0.037 0.000 1.137 37 L CA 0.039 54.911 54.840 0.054 0.000 0.863 37 L CB -0.130 41.958 42.059 0.048 0.000 0.985 37 L HN 0.292 nan 8.230 nan 0.000 0.451 38 N N 1.216 119.933 118.700 0.029 0.000 2.135 38 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 38 N C 0.744 176.266 175.510 0.020 0.000 1.027 38 N CA 1.162 54.225 53.050 0.022 0.000 0.849 38 N CB -0.367 38.130 38.487 0.018 0.000 1.002 38 N HN 0.469 nan 8.380 nan 0.000 0.425 39 N N -0.590 118.123 118.700 0.022 0.000 2.920 39 N HA 0.282 5.021 4.740 -0.002 0.000 0.310 39 N C -0.947 174.574 175.510 0.019 0.000 1.384 39 N CA -0.434 52.627 53.050 0.018 0.000 1.083 39 N CB 0.240 38.736 38.487 0.016 0.000 1.389 39 N HN 0.068 nan 8.380 nan 0.000 0.521 40 C N -0.336 118.978 119.300 0.022 0.000 3.086 40 C HA 0.826 5.285 4.460 -0.002 0.000 0.311 40 C C 0.807 175.807 174.990 0.018 0.000 1.260 40 C CA -0.547 58.483 59.018 0.020 0.000 1.426 40 C CB 0.754 28.514 27.740 0.034 0.000 1.826 40 C HN 0.618 nan 8.230 nan 0.000 0.474 41 G N 3.092 111.897 108.800 0.008 0.000 2.634 41 G HA2 0.446 4.405 3.960 -0.002 0.000 0.255 41 G HA3 0.446 4.405 3.960 -0.002 0.000 0.255 41 G C -1.796 173.114 174.900 0.017 0.000 1.205 41 G CA -0.442 44.663 45.100 0.007 0.000 0.884 41 G HN 0.639 nan 8.290 nan 0.000 0.549 42 P HA 0.048 nan 4.420 nan 0.000 0.224 42 P C 0.625 177.941 177.300 0.026 0.000 1.157 42 P CA 0.780 63.894 63.100 0.023 0.000 0.799 42 P CB 0.234 31.944 31.700 0.016 0.000 0.809 43 M N -1.250 118.356 119.600 0.009 0.000 2.368 43 M HA 0.122 4.602 4.480 -0.002 0.000 0.311 43 M C 1.510 177.798 176.300 -0.020 0.000 1.168 43 M CA -0.764 54.536 55.300 -0.000 0.000 1.044 43 M CB 0.757 33.349 32.600 -0.012 0.000 1.506 43 M HN -0.335 nan 8.290 nan 0.000 0.475 44 V N 1.310 121.207 119.914 -0.028 0.000 2.427 44 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 44 V C 2.118 178.088 176.094 -0.207 0.000 1.051 44 V CA 1.298 63.546 62.300 -0.086 0.000 1.048 44 V CB -0.724 31.073 31.823 -0.042 0.000 0.666 44 V HN 0.744 nan 8.190 nan 0.000 0.456 45 L N 0.399 121.524 121.223 -0.163 0.000 2.083 45 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 45 L C 2.127 178.896 176.870 -0.168 0.000 1.083 45 L CA 1.962 56.682 54.840 -0.199 0.000 0.752 45 L CB -0.904 41.094 42.059 -0.101 0.000 0.899 45 L HN 0.307 nan 8.230 nan 0.000 0.433 46 D N -0.224 120.112 120.400 -0.105 0.000 2.149 46 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 46 D C 2.102 178.330 176.300 -0.120 0.000 0.990 46 D CA 1.536 55.490 54.000 -0.076 0.000 0.839 46 D CB -0.025 40.752 40.800 -0.039 0.000 0.948 46 D HN 0.528 nan 8.370 nan 0.000 0.460 47 A N 0.525 123.227 122.820 -0.196 0.000 1.898 47 A HA -0.037 4.282 4.320 -0.002 0.000 0.214 47 A C 2.423 179.752 177.584 -0.425 0.000 1.183 47 A CA 0.490 52.339 52.037 -0.315 0.000 0.622 47 A CB -0.677 18.018 19.000 -0.508 0.000 0.824 47 A HN 0.157 nan 8.150 nan 0.000 0.444 48 L N -0.306 120.618 121.223 -0.498 0.000 2.042 48 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 48 L C 2.386 179.048 176.870 -0.347 0.000 1.076 48 L CA 1.471 55.949 54.840 -0.604 0.000 0.749 48 L CB -0.513 40.977 42.059 -0.948 0.000 0.893 48 L HN 0.396 nan 8.230 nan 0.000 0.432 49 I N -0.773 119.710 120.570 -0.146 0.000 2.546 49 I HA -0.243 3.926 4.170 -0.002 0.000 0.255 49 I C 2.595 178.711 176.117 -0.002 0.000 1.163 49 I CA 0.941 62.297 61.300 0.094 0.000 1.457 49 I CB -0.337 37.728 38.000 0.109 0.000 1.092 49 I HN 0.227 nan 8.210 nan 0.000 0.434 50 K N 1.598 121.953 120.400 -0.076 0.000 2.097 50 K HA -0.185 4.134 4.320 -0.002 0.000 0.205 50 K C 2.203 178.754 176.600 -0.082 0.000 1.050 50 K CA 1.612 57.859 56.287 -0.065 0.000 0.938 50 K CB -0.074 32.388 32.500 -0.064 0.000 0.718 50 K HN 0.400 nan 8.250 nan 0.000 0.442 51 I N -0.739 119.737 120.570 -0.157 0.000 2.617 51 I HA -0.083 4.086 4.170 -0.002 0.000 0.256 51 I C 1.972 177.981 176.117 -0.180 0.000 1.167 51 I CA 1.257 62.425 61.300 -0.220 0.000 1.469 51 I CB -0.140 37.585 38.000 -0.457 0.000 1.098 51 I HN -0.113 nan 8.210 nan 0.000 0.436 52 K N 1.584 121.933 120.400 -0.085 0.000 2.057 52 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 52 K C 1.811 178.399 176.600 -0.020 0.000 1.050 52 K CA 1.788 58.074 56.287 -0.000 0.000 0.935 52 K CB -0.389 32.212 32.500 0.168 0.000 0.715 52 K HN 0.376 nan 8.250 nan 0.000 0.439 53 N N 0.221 118.912 118.700 -0.015 0.000 2.300 53 N HA -0.060 4.679 4.740 -0.002 0.000 0.179 53 N C 0.946 176.447 175.510 -0.015 0.000 1.016 53 N CA 1.248 54.290 53.050 -0.014 0.000 0.876 53 N CB 0.253 38.736 38.487 -0.008 0.000 0.979 53 N HN 0.439 nan 8.380 nan 0.000 0.432 54 E N -0.870 119.317 120.200 -0.021 0.000 2.629 54 E HA 0.205 4.554 4.350 -0.002 0.000 0.197 54 E C 1.512 178.112 176.600 -0.000 0.000 0.955 54 E CA -0.246 56.149 56.400 -0.008 0.000 1.191 54 E CB 0.466 30.164 29.700 -0.002 0.000 1.175 54 E HN 0.001 nan 8.360 nan 0.000 0.501 55 I N 1.091 121.654 120.570 -0.012 0.000 2.235 55 I HA 0.013 4.182 4.170 -0.002 0.000 0.241 55 I C 0.381 176.523 176.117 0.041 0.000 1.085 55 I CA 1.166 62.483 61.300 0.029 0.000 1.378 55 I CB -0.545 37.488 38.000 0.056 0.000 1.076 55 I HN 0.049 nan 8.210 nan 0.000 0.415 56 D N -0.103 120.277 120.400 -0.033 0.000 2.616 56 D HA 0.151 4.790 4.640 -0.002 0.000 0.238 56 D C -0.024 176.255 176.300 -0.035 0.000 1.354 56 D CA -0.159 53.843 54.000 0.005 0.000 0.970 56 D CB 1.152 42.014 40.800 0.102 0.000 1.369 56 D HN 0.013 nan 8.370 nan 0.000 0.585 57 S N 1.608 117.301 115.700 -0.012 0.000 2.699 57 S HA 0.185 4.655 4.470 -0.002 0.000 0.251 57 S C 0.569 175.157 174.600 -0.019 0.000 1.179 57 S CA -0.366 57.820 58.200 -0.024 0.000 1.200 57 S CB 0.154 63.339 63.200 -0.025 0.000 0.848 57 S HN 0.375 nan 8.310 nan 0.000 0.472 58 T N 0.521 115.075 114.554 -0.001 0.000 2.954 58 T HA 0.252 4.601 4.350 -0.002 0.000 0.252 58 T C 0.319 175.033 174.700 0.023 0.000 0.983 58 T CA -0.439 61.666 62.100 0.008 0.000 0.941 58 T CB -0.125 68.761 68.868 0.031 0.000 1.141 58 T HN 0.404 nan 8.240 nan 0.000 0.500 59 L N 4.176 125.424 121.223 0.041 0.000 2.774 59 L HA 0.148 4.487 4.340 -0.002 0.000 0.279 59 L C -0.336 176.613 176.870 0.132 0.000 1.137 59 L CA 0.792 55.699 54.840 0.111 0.000 1.021 59 L CB -0.575 41.533 42.059 0.082 0.000 1.366 59 L HN 0.012 nan 8.230 nan 0.000 0.471 60 T N 6.772 121.383 114.554 0.096 0.000 2.743 60 T HA 0.549 4.898 4.350 -0.002 0.000 0.293 60 T C -0.471 174.300 174.700 0.119 0.000 0.945 60 T CA -0.053 62.041 62.100 -0.011 0.000 1.030 60 T CB 0.053 68.921 68.868 -0.001 0.000 0.912 60 T HN 0.413 nan 8.240 nan 0.000 0.483 61 F N -0.028 119.922 119.950 0.000 0.000 2.662 61 F HA 0.687 5.213 4.527 -0.002 0.000 0.312 61 F C -0.619 175.182 175.800 0.002 0.000 1.113 61 F CA -1.715 56.286 58.000 0.002 0.000 0.951 61 F CB 1.373 40.363 39.000 -0.018 0.000 1.344 61 F HN 0.127 nan 8.300 nan 0.000 0.462 62 R N 2.349 122.985 120.500 0.226 0.000 2.265 62 R HA 0.570 4.909 4.340 -0.002 0.000 0.319 62 R C -0.578 175.842 176.300 0.201 0.000 1.006 62 R CA -0.888 55.288 56.100 0.127 0.000 0.880 62 R CB 1.414 31.776 30.300 0.102 0.000 1.077 62 R HN 0.831 nan 8.270 nan 0.000 0.454 63 R N 0.746 121.319 120.500 0.123 0.000 2.740 63 R HA 0.494 4.833 4.340 -0.002 0.000 0.273 63 R C -1.065 175.271 176.300 0.061 0.000 0.998 63 R CA -0.598 55.582 56.100 0.132 0.000 0.900 63 R CB 1.952 32.386 30.300 0.224 0.000 1.223 63 R HN 0.602 nan 8.270 nan 0.000 0.466 64 S N -0.027 115.705 115.700 0.053 0.000 5.461 64 S HA 0.004 4.473 4.470 -0.002 0.000 0.132 64 S C 1.408 176.025 174.600 0.028 0.000 1.056 64 S CA 0.510 58.729 58.200 0.032 0.000 1.361 64 S CB -0.799 62.418 63.200 0.028 0.000 2.077 64 S HN 0.820 nan 8.310 nan 0.000 0.692 65 C N 4.084 123.400 119.300 0.026 0.000 2.448 65 C HA 0.381 4.840 4.460 -0.002 0.000 0.280 65 C C 1.506 176.508 174.990 0.019 0.000 1.398 65 C CA 1.056 60.086 59.018 0.020 0.000 1.774 65 C CB -1.733 26.018 27.740 0.019 0.000 1.888 65 C HN 0.954 nan 8.230 nan 0.000 0.519 66 R N 0.939 121.453 120.500 0.023 0.000 3.701 66 R HA -0.283 4.056 4.340 -0.002 0.000 0.276 66 R C 0.336 176.643 176.300 0.011 0.000 1.150 66 R CA 1.904 58.015 56.100 0.018 0.000 0.763 66 R CB -3.010 27.301 30.300 0.018 0.000 1.147 66 R HN 0.774 nan 8.270 nan 0.000 0.489 67 E N -0.991 119.215 120.200 0.011 0.000 2.541 67 E HA 0.200 4.550 4.350 -0.002 0.000 0.219 67 E C 1.093 177.696 176.600 0.005 0.000 0.922 67 E CA 0.341 56.746 56.400 0.008 0.000 1.095 67 E CB 0.387 30.093 29.700 0.010 0.000 1.112 67 E HN 0.586 nan 8.360 nan 0.000 0.516 68 G N 1.708 110.511 108.800 0.005 0.000 2.143 68 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.248 68 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.248 68 G C 0.402 175.302 174.900 -0.000 0.000 0.991 68 G CA 0.535 45.635 45.100 0.000 0.000 0.689 68 G HN 0.314 nan 8.290 nan 0.000 0.522 69 I N -0.295 120.278 120.570 0.006 0.000 3.241 69 I HA 0.288 4.457 4.170 -0.002 0.000 0.333 69 I C 1.494 177.620 176.117 0.015 0.000 1.534 69 I CA -0.161 61.143 61.300 0.007 0.000 0.979 69 I CB -0.053 37.953 38.000 0.009 0.000 1.497 69 I HN 0.401 nan 8.210 nan 0.000 0.530 70 C N -1.751 117.559 119.300 0.017 0.000 3.123 70 C HA 0.683 5.142 4.460 -0.002 0.000 0.536 70 C C 1.545 176.553 174.990 0.030 0.000 1.281 70 C CA 0.473 59.506 59.018 0.025 0.000 2.595 70 C CB 0.762 28.518 27.740 0.027 0.000 3.423 70 C HN 0.689 nan 8.230 nan 0.000 0.496 71 G N 1.494 110.309 108.800 0.026 0.000 2.131 71 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.201 71 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.201 71 G C 0.663 175.585 174.900 0.035 0.000 1.000 71 G CA 0.710 45.824 45.100 0.024 0.000 0.680 71 G HN 0.677 nan 8.290 nan 0.000 0.514 72 S N -0.559 115.167 115.700 0.044 0.000 2.371 72 S HA -0.066 4.403 4.470 -0.002 0.000 0.221 72 S C 2.451 177.087 174.600 0.059 0.000 1.036 72 S CA 1.441 59.677 58.200 0.060 0.000 0.965 72 S CB -0.304 62.935 63.200 0.065 0.000 0.845 72 S HN 1.487 nan 8.310 nan 0.000 0.475 73 C N 2.901 122.233 119.300 0.053 0.000 2.460 73 C HA 0.723 5.182 4.460 -0.002 0.000 0.322 73 C C 1.008 176.005 174.990 0.010 0.000 1.333 73 C CA -1.681 57.366 59.018 0.049 0.000 1.631 73 C CB -2.480 25.281 27.740 0.035 0.000 1.672 73 C HN 0.376 nan 8.230 nan 0.000 0.596 74 A N 2.215 125.036 122.820 0.001 0.000 2.492 74 A HA 0.628 4.947 4.320 -0.002 0.000 0.254 74 A C 0.046 177.616 177.584 -0.023 0.000 1.091 74 A CA 0.456 52.478 52.037 -0.024 0.000 0.768 74 A CB -0.112 18.857 19.000 -0.052 0.000 1.028 74 A HN 1.008 nan 8.150 nan 0.000 0.498 75 M N 1.590 121.177 119.600 -0.021 0.000 2.833 75 M HA 0.390 4.869 4.480 -0.002 0.000 0.270 75 M C -1.057 175.246 176.300 0.005 0.000 1.209 75 M CA -0.839 54.455 55.300 -0.011 0.000 0.826 75 M CB 1.638 34.233 32.600 -0.009 0.000 1.657 75 M HN 0.468 nan 8.290 nan 0.000 0.492 76 N N 2.083 120.799 118.700 0.027 0.000 2.482 76 N HA 0.412 5.151 4.740 -0.002 0.000 0.242 76 N C -1.731 173.840 175.510 0.101 0.000 1.100 76 N CA -0.107 52.977 53.050 0.056 0.000 0.946 76 N CB 0.212 38.728 38.487 0.049 0.000 1.227 76 N HN 0.660 nan 8.380 nan 0.000 0.508 77 I N 3.038 123.653 120.570 0.075 0.000 2.321 77 I HA 0.160 4.330 4.170 -0.002 0.000 0.291 77 I C 0.343 176.515 176.117 0.091 0.000 0.998 77 I CA -0.707 60.647 61.300 0.090 0.000 1.227 77 I CB 0.842 38.879 38.000 0.062 0.000 1.368 77 I HN 0.413 nan 8.210 nan 0.000 0.466 78 N N 4.972 123.744 118.700 0.120 0.000 2.735 78 N HA -0.190 4.549 4.740 -0.002 0.000 0.248 78 N C 0.788 176.342 175.510 0.073 0.000 1.083 78 N CA 1.198 54.306 53.050 0.096 0.000 0.703 78 N CB -1.151 37.376 38.487 0.066 0.000 1.005 78 N HN 1.193 nan 8.380 nan 0.000 0.550 79 G N -1.787 107.058 108.800 0.075 0.000 2.182 79 G HA2 0.011 3.970 3.960 -0.002 0.000 0.248 79 G HA3 0.011 3.970 3.960 -0.002 0.000 0.248 79 G C 0.259 175.185 174.900 0.043 0.000 1.042 79 G CA 0.540 45.664 45.100 0.040 0.000 0.775 79 G HN 1.100 nan 8.290 nan 0.000 0.501 80 G N -0.546 108.281 108.800 0.046 0.000 2.739 80 G HA2 0.527 4.486 3.960 -0.002 0.000 0.292 80 G HA3 0.527 4.486 3.960 -0.002 0.000 0.292 80 G C -0.725 174.192 174.900 0.029 0.000 1.444 80 G CA -0.771 44.349 45.100 0.035 0.000 1.144 80 G HN 0.225 nan 8.290 nan 0.000 0.550 81 N N 2.072 120.785 118.700 0.021 0.000 2.415 81 N HA 0.393 5.132 4.740 -0.002 0.000 0.250 81 N C 0.304 175.809 175.510 -0.008 0.000 1.127 81 N CA -0.010 53.044 53.050 0.005 0.000 0.945 81 N CB 1.295 39.781 38.487 -0.001 0.000 1.196 81 N HN 0.723 nan 8.380 nan 0.000 0.499 82 T N -1.831 112.719 114.554 -0.007 0.000 2.838 82 T HA 0.555 4.904 4.350 -0.002 0.000 0.292 82 T C -0.001 174.690 174.700 -0.015 0.000 1.113 82 T CA -0.952 61.141 62.100 -0.012 0.000 1.008 82 T CB 0.948 69.814 68.868 -0.004 0.000 1.259 82 T HN 0.124 nan 8.240 nan 0.000 0.520 83 L N 1.638 122.852 121.223 -0.016 0.000 2.367 83 L HA 0.505 4.844 4.340 -0.002 0.000 0.275 83 L C 1.819 178.678 176.870 -0.018 0.000 1.129 83 L CA -0.724 54.107 54.840 -0.015 0.000 0.839 83 L CB 0.668 42.720 42.059 -0.012 0.000 1.133 83 L HN 1.032 nan 8.230 nan 0.000 0.453 84 A N 2.462 125.264 122.820 -0.030 0.000 2.015 84 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 84 A C 2.139 179.697 177.584 -0.044 0.000 1.163 84 A CA 1.574 53.580 52.037 -0.051 0.000 0.646 84 A CB -0.767 18.171 19.000 -0.103 0.000 0.806 84 A HN 1.015 nan 8.150 nan 0.000 0.448 85 C N -2.885 116.398 119.300 -0.029 0.000 2.481 85 C HA 0.116 4.575 4.460 -0.002 0.000 0.275 85 C C 2.361 177.345 174.990 -0.011 0.000 1.419 85 C CA 1.158 60.165 59.018 -0.019 0.000 1.773 85 C CB -1.406 26.330 27.740 -0.006 0.000 1.862 85 C HN 0.431 nan 8.230 nan 0.000 0.530 86 T N 0.140 114.688 114.554 -0.009 0.000 2.983 86 T HA 0.074 4.423 4.350 -0.002 0.000 0.250 86 T C 0.889 175.587 174.700 -0.002 0.000 1.037 86 T CA 0.394 62.491 62.100 -0.005 0.000 1.142 86 T CB -0.207 68.657 68.868 -0.007 0.000 0.876 86 T HN 0.484 nan 8.240 nan 0.000 0.455 87 R N 3.802 124.301 120.500 -0.002 0.000 2.404 87 R HA 0.128 4.467 4.340 -0.002 0.000 0.315 87 R C 0.189 176.497 176.300 0.014 0.000 1.032 87 R CA -0.276 55.829 56.100 0.008 0.000 0.992 87 R CB 0.092 30.399 30.300 0.011 0.000 0.959 87 R HN 0.358 nan 8.270 nan 0.000 0.428 88 R N 4.436 124.948 120.500 0.019 0.000 2.459 88 R HA 0.308 4.647 4.340 -0.002 0.000 0.281 88 R C -0.343 175.985 176.300 0.047 0.000 1.050 88 R CA -0.678 55.439 56.100 0.028 0.000 1.055 88 R CB 0.597 30.909 30.300 0.021 0.000 1.045 88 R HN 0.487 nan 8.270 nan 0.000 0.495 89 I N 1.638 122.250 120.570 0.070 0.000 2.648 89 I HA -0.050 4.119 4.170 -0.002 0.000 0.284 89 I C 0.338 176.484 176.117 0.049 0.000 1.153 89 I CA -0.122 61.238 61.300 0.101 0.000 1.426 89 I CB 0.363 38.468 38.000 0.174 0.000 1.381 89 I HN 0.624 nan 8.210 nan 0.000 0.571 90 D N 4.477 124.892 120.400 0.025 0.000 2.382 90 D HA -0.009 4.630 4.640 -0.002 0.000 0.259 90 D C 1.340 177.629 176.300 -0.019 0.000 1.224 90 D CA -0.074 53.925 54.000 -0.002 0.000 0.894 90 D CB 0.950 41.741 40.800 -0.014 0.000 1.127 90 D HN 0.672 nan 8.370 nan 0.000 0.487 91 T N 0.881 115.429 114.554 -0.009 0.000 3.098 91 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 91 T C 0.926 175.611 174.700 -0.025 0.000 1.145 91 T CA -0.067 62.026 62.100 -0.012 0.000 1.092 91 T CB -0.478 68.389 68.868 -0.002 0.000 0.908 91 T HN 0.371 nan 8.240 nan 0.000 0.526 92 N N 0.938 119.620 118.700 -0.030 0.000 2.427 92 N HA 0.205 4.944 4.740 -0.002 0.000 0.269 92 N C 0.902 176.379 175.510 -0.055 0.000 1.235 92 N CA -0.248 52.781 53.050 -0.034 0.000 0.934 92 N CB 0.264 38.734 38.487 -0.028 0.000 1.121 92 N HN 0.247 nan 8.380 nan 0.000 0.480 93 L N 2.090 123.284 121.223 -0.049 0.000 2.240 93 L HA 0.012 4.351 4.340 -0.002 0.000 0.211 93 L C 1.084 177.917 176.870 -0.062 0.000 1.106 93 L CA 0.649 55.452 54.840 -0.061 0.000 0.793 93 L CB -0.174 41.860 42.059 -0.042 0.000 0.927 93 L HN 0.521 nan 8.230 nan 0.000 0.446 94 D N 0.190 120.563 120.400 -0.045 0.000 2.219 94 D HA -0.058 4.581 4.640 -0.002 0.000 0.205 94 D C 0.627 176.901 176.300 -0.044 0.000 0.970 94 D CA 1.010 54.987 54.000 -0.038 0.000 0.851 94 D CB 0.048 40.834 40.800 -0.025 0.000 0.943 94 D HN 0.203 nan 8.370 nan 0.000 0.488 95 K N 0.488 120.856 120.400 -0.052 0.000 2.249 95 K HA 0.331 4.650 4.320 -0.002 0.000 0.280 95 K C -0.764 175.782 176.600 -0.091 0.000 1.033 95 K CA -0.464 55.790 56.287 -0.054 0.000 0.946 95 K CB 2.455 34.929 32.500 -0.043 0.000 1.005 95 K HN -0.162 nan 8.250 nan 0.000 0.469 96 V N 2.990 122.859 119.914 -0.075 0.000 2.370 96 V HA 0.139 4.258 4.120 -0.002 0.000 0.279 96 V C -0.502 175.543 176.094 -0.081 0.000 1.029 96 V CA -0.318 61.919 62.300 -0.104 0.000 0.870 96 V CB 1.434 33.220 31.823 -0.062 0.000 0.984 96 V HN 0.735 nan 8.190 nan 0.000 0.451 97 S N 6.988 122.596 115.700 -0.152 0.000 2.465 97 S HA 0.281 4.750 4.470 -0.002 0.000 0.280 97 S C -0.088 174.556 174.600 0.072 0.000 1.232 97 S CA -0.110 58.071 58.200 -0.033 0.000 1.066 97 S CB 0.023 63.205 63.200 -0.031 0.000 0.929 97 S HN 0.729 nan 8.310 nan 0.000 0.494 98 K N 3.257 123.713 120.400 0.094 0.000 2.253 98 K HA 0.369 4.688 4.320 -0.002 0.000 0.277 98 K C -0.941 175.722 176.600 0.104 0.000 1.053 98 K CA -0.349 55.997 56.287 0.099 0.000 0.892 98 K CB 0.745 33.376 32.500 0.218 0.000 1.102 98 K HN 0.391 nan 8.250 nan 0.000 0.469 99 I N 3.988 124.543 120.570 -0.025 0.000 2.362 99 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 99 I C -0.767 175.245 176.117 -0.175 0.000 0.994 99 I CA -0.389 60.902 61.300 -0.015 0.000 1.158 99 I CB 0.601 38.601 38.000 -0.001 0.000 1.315 99 I HN 0.453 nan 8.210 nan 0.000 0.451 100 Y N 6.387 126.699 120.300 0.020 0.000 2.598 100 Y HA 0.613 5.162 4.550 -0.002 0.000 0.340 100 Y C -2.280 173.554 175.900 -0.111 0.000 1.038 100 Y CA -2.307 55.766 58.100 -0.046 0.000 1.100 100 Y CB 1.545 39.953 38.460 -0.086 0.000 1.281 100 Y HN 0.376 nan 8.280 nan 0.000 0.488 101 P HA 0.158 nan 4.420 nan 0.000 0.274 101 P C -0.853 176.387 177.300 -0.099 0.000 1.256 101 P CA -0.493 62.544 63.100 -0.104 0.000 0.795 101 P CB 0.598 32.163 31.700 -0.225 0.000 1.038 102 L N 1.856 123.028 121.223 -0.084 0.000 2.578 102 L HA 0.049 4.388 4.340 -0.002 0.000 0.279 102 L C -1.886 174.912 176.870 -0.120 0.000 1.227 102 L CA -1.273 53.522 54.840 -0.076 0.000 0.900 102 L CB -0.766 41.248 42.059 -0.075 0.000 1.144 102 L HN 0.239 nan 8.230 nan 0.000 0.496 103 P HA -0.079 nan 4.420 nan 0.000 0.266 103 P C -0.062 177.031 177.300 -0.345 0.000 1.195 103 P CA 0.190 63.118 63.100 -0.287 0.000 0.768 103 P CB 0.237 31.808 31.700 -0.215 0.000 0.838 104 H N 1.961 120.643 119.070 -0.646 0.000 2.592 104 H HA -0.167 4.388 4.556 -0.002 0.000 0.323 104 H C -1.092 174.027 175.328 -0.348 0.000 1.117 104 H CA 0.706 56.414 56.048 -0.565 0.000 1.120 104 H CB -0.855 28.438 29.762 -0.781 0.000 1.561 104 H HN 0.305 nan 8.280 nan 0.000 0.409 105 M N 1.708 121.129 119.600 -0.298 0.000 2.501 105 M HA 0.180 4.659 4.480 -0.002 0.000 0.293 105 M C -0.164 175.966 176.300 -0.283 0.000 1.192 105 M CA -0.807 54.366 55.300 -0.212 0.000 0.886 105 M CB 1.498 34.043 32.600 -0.093 0.000 1.710 105 M HN 0.117 nan 8.290 nan 0.000 0.457 106 Y N 0.924 121.171 120.300 -0.088 0.000 2.544 106 Y HA 0.189 4.738 4.550 -0.002 0.000 0.330 106 Y C 0.614 176.470 175.900 -0.072 0.000 1.136 106 Y CA -0.221 57.821 58.100 -0.097 0.000 1.417 106 Y CB 0.400 38.831 38.460 -0.049 0.000 1.229 106 Y HN 0.248 nan 8.280 nan 0.000 0.532 107 V N 6.587 126.528 119.914 0.044 0.000 2.408 107 V HA 0.019 4.138 4.120 -0.002 0.000 0.267 107 V C 0.993 177.202 176.094 0.192 0.000 1.047 107 V CA -0.016 62.324 62.300 0.067 0.000 0.937 107 V CB 0.496 32.336 31.823 0.027 0.000 0.999 107 V HN 0.822 nan 8.190 nan 0.000 0.472 108 I N 3.089 123.804 120.570 0.242 0.000 2.235 108 I HA 0.063 4.232 4.170 -0.002 0.000 0.241 108 I C 1.087 177.459 176.117 0.425 0.000 1.085 108 I CA 1.113 62.589 61.300 0.294 0.000 1.378 108 I CB 0.097 38.209 38.000 0.186 0.000 1.076 108 I HN 0.533 nan 8.210 nan 0.000 0.415 109 K N 0.634 121.249 120.400 0.359 0.000 2.579 109 K HA 0.132 4.451 4.320 -0.002 0.000 0.257 109 K C -1.267 175.513 176.600 0.299 0.000 0.950 109 K CA -0.483 56.010 56.287 0.344 0.000 0.862 109 K CB 1.160 33.749 32.500 0.149 0.000 1.317 109 K HN 0.019 nan 8.250 nan 0.000 0.436 110 D N 1.224 121.846 120.400 0.370 0.000 3.452 110 D HA -0.293 4.346 4.640 -0.002 0.000 0.164 110 D C 0.642 177.133 176.300 0.317 0.000 1.074 110 D CA 1.851 56.053 54.000 0.335 0.000 1.069 110 D CB -0.402 40.528 40.800 0.216 0.000 0.527 110 D HN 0.597 nan 8.370 nan 0.000 0.558 111 L N 0.542 121.903 121.223 0.231 0.000 2.777 111 L HA 0.200 4.539 4.340 -0.002 0.000 0.244 111 L C 0.174 177.119 176.870 0.125 0.000 1.235 111 L CA -0.104 54.826 54.840 0.149 0.000 1.062 111 L CB -0.120 42.015 42.059 0.128 0.000 1.340 111 L HN 0.005 nan 8.230 nan 0.000 0.439 112 V N 1.712 121.710 119.914 0.139 0.000 2.293 112 V HA 0.338 4.457 4.120 -0.002 0.000 0.275 112 V C -1.989 174.165 176.094 0.101 0.000 1.021 112 V CA -1.436 60.934 62.300 0.115 0.000 0.815 112 V CB 1.244 33.139 31.823 0.121 0.000 1.025 112 V HN 0.072 nan 8.190 nan 0.000 0.448 113 P HA 0.225 nan 4.420 nan 0.000 0.279 113 P C -0.785 176.556 177.300 0.068 0.000 1.252 113 P CA -0.453 62.672 63.100 0.042 0.000 0.811 113 P CB 1.216 32.907 31.700 -0.016 0.000 1.035 114 D N 1.825 122.283 120.400 0.097 0.000 2.393 114 D HA 0.127 4.767 4.640 -0.002 0.000 0.232 114 D C 0.562 176.909 176.300 0.079 0.000 1.192 114 D CA -0.115 53.952 54.000 0.113 0.000 0.882 114 D CB 0.010 40.900 40.800 0.150 0.000 1.038 114 D HN 0.244 nan 8.370 nan 0.000 0.499 115 L N 2.630 123.866 121.223 0.022 0.000 2.653 115 L HA 0.043 4.382 4.340 -0.002 0.000 0.231 115 L C 2.123 178.920 176.870 -0.121 0.000 1.153 115 L CA -0.155 54.598 54.840 -0.146 0.000 0.933 115 L CB 0.085 41.886 42.059 -0.431 0.000 1.175 115 L HN 0.199 nan 8.230 nan 0.000 0.473 116 S N 0.485 116.246 115.700 0.102 0.000 2.368 116 S HA -0.204 4.266 4.470 -0.002 0.000 0.225 116 S C 1.772 176.478 174.600 0.177 0.000 1.030 116 S CA 1.886 60.206 58.200 0.201 0.000 0.999 116 S CB -0.255 63.045 63.200 0.167 0.000 0.844 116 S HN 0.557 nan 8.310 nan 0.000 0.459 117 N N 0.964 119.756 118.700 0.153 0.000 2.120 117 N HA -0.107 4.632 4.740 -0.002 0.000 0.188 117 N C 1.478 177.096 175.510 0.180 0.000 1.024 117 N CA 1.229 54.373 53.050 0.158 0.000 0.852 117 N CB -0.445 38.139 38.487 0.161 0.000 1.003 117 N HN 0.340 nan 8.380 nan 0.000 0.424 118 F N 0.228 120.188 119.950 0.017 0.000 2.069 118 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 118 F C 1.582 177.397 175.800 0.026 0.000 1.113 118 F CA 1.622 59.606 58.000 -0.027 0.000 1.214 118 F CB -0.732 38.143 39.000 -0.209 0.000 0.978 118 F HN 0.087 nan 8.300 nan 0.000 0.474 119 Y N 0.494 120.865 120.300 0.119 0.000 2.224 119 Y HA -0.088 4.461 4.550 -0.001 0.000 0.289 119 Y C 2.644 178.572 175.900 0.046 0.000 1.146 119 Y CA 0.770 58.895 58.100 0.042 0.000 1.182 119 Y CB -1.684 36.866 38.460 0.150 0.000 0.983 119 Y HN 0.188 nan 8.280 nan 0.000 0.524 120 A N -0.019 122.923 122.820 0.204 0.000 1.933 120 A HA -0.254 4.066 4.320 -0.002 0.000 0.218 120 A C 2.146 179.768 177.584 0.063 0.000 1.175 120 A CA 1.755 53.867 52.037 0.125 0.000 0.628 120 A CB -0.712 18.354 19.000 0.110 0.000 0.814 120 A HN 0.545 nan 8.150 nan 0.000 0.444 121 Q N -2.109 117.711 119.800 0.033 0.000 2.124 121 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 121 Q C 1.947 177.934 176.000 -0.021 0.000 0.977 121 Q CA 1.716 57.515 55.803 -0.006 0.000 0.850 121 Q CB -0.337 28.388 28.738 -0.023 0.000 0.901 121 Q HN 0.842 nan 8.270 nan 0.000 0.429 122 Y N 1.433 121.627 120.300 -0.176 0.000 2.352 122 Y HA -0.154 4.395 4.550 -0.002 0.000 0.292 122 Y C 2.037 177.897 175.900 -0.066 0.000 1.136 122 Y CA 1.242 59.253 58.100 -0.148 0.000 1.227 122 Y CB 0.121 38.472 38.460 -0.182 0.000 0.991 122 Y HN -0.127 nan 8.280 nan 0.000 0.545 123 K N -0.355 119.995 120.400 -0.083 0.000 2.228 123 K HA -0.089 4.230 4.320 -0.002 0.000 0.202 123 K C 2.162 178.686 176.600 -0.126 0.000 1.051 123 K CA 1.134 57.349 56.287 -0.120 0.000 0.960 123 K CB -0.111 32.385 32.500 -0.007 0.000 0.743 123 K HN 0.420 nan 8.250 nan 0.000 0.458 124 S N 0.681 116.323 115.700 -0.096 0.000 2.461 124 S HA -0.081 4.388 4.470 -0.002 0.000 0.228 124 S C 1.881 176.407 174.600 -0.122 0.000 1.005 124 S CA 0.616 58.770 58.200 -0.078 0.000 0.942 124 S CB -0.571 62.609 63.200 -0.034 0.000 0.776 124 S HN 0.494 nan 8.310 nan 0.000 0.514 125 I N -1.223 119.240 120.570 -0.178 0.000 3.419 125 I HA 0.283 4.453 4.170 -0.002 0.000 0.286 125 I C -0.199 175.707 176.117 -0.351 0.000 1.268 125 I CA 0.047 61.225 61.300 -0.203 0.000 1.414 125 I CB -0.798 37.111 38.000 -0.151 0.000 1.074 125 I HN 0.077 nan 8.210 nan 0.000 0.457 126 E N 1.849 121.774 120.200 -0.459 0.000 2.689 126 E HA -0.121 4.228 4.350 -0.002 0.000 0.165 126 E C -2.175 173.718 176.600 -1.179 0.000 1.609 126 E CA 0.084 55.985 56.400 -0.832 0.000 0.674 126 E CB -0.961 28.199 29.700 -0.901 0.000 1.103 126 E HN 0.438 nan 8.360 nan 0.000 0.373 127 P HA 0.080 nan 4.420 nan 0.000 0.214 127 P C -1.213 175.278 177.300 -1.349 0.000 1.826 127 P CA 0.280 62.679 63.100 -1.167 0.000 0.977 127 P CB -0.705 30.637 31.700 -0.597 0.000 1.930 128 Y N -1.799 117.530 120.300 -1.617 0.000 2.552 128 Y HA 0.391 4.940 4.550 -0.002 0.000 0.337 128 Y C -0.637 174.644 175.900 -1.031 0.000 1.094 128 Y CA -2.054 55.286 58.100 -1.267 0.000 1.028 128 Y CB 0.704 38.827 38.460 -0.561 0.000 1.321 128 Y HN -0.222 nan 8.280 nan 0.000 0.456 129 L N 3.793 124.820 121.223 -0.326 0.000 2.534 129 L HA 0.199 4.539 4.340 -0.002 0.000 0.271 129 L C -0.628 176.230 176.870 -0.019 0.000 1.178 129 L CA 0.707 55.590 54.840 0.072 0.000 0.907 129 L CB 0.405 42.656 42.059 0.320 0.000 1.164 129 L HN 0.839 nan 8.230 nan 0.000 0.482 130 K N 5.598 125.948 120.400 -0.082 0.000 2.483 130 K HA 0.343 4.662 4.320 -0.002 0.000 0.256 130 K C -0.675 175.936 176.600 0.018 0.000 0.961 130 K CA -0.816 55.356 56.287 -0.191 0.000 0.873 130 K CB 1.838 33.933 32.500 -0.674 0.000 1.107 130 K HN 0.418 nan 8.250 nan 0.000 0.432 131 K N 2.297 122.722 120.400 0.043 0.000 2.138 131 K HA 0.251 4.571 4.320 -0.002 0.000 0.263 131 K C 0.767 177.494 176.600 0.212 0.000 0.965 131 K CA -0.639 55.703 56.287 0.092 0.000 0.868 131 K CB 1.553 34.046 32.500 -0.011 0.000 1.083 131 K HN 0.282 nan 8.250 nan 0.000 0.443 132 K N 0.789 121.318 120.400 0.215 0.000 2.283 132 K HA -0.131 4.188 4.320 -0.002 0.000 0.202 132 K C -0.059 176.614 176.600 0.121 0.000 1.048 132 K CA 1.091 57.495 56.287 0.196 0.000 0.948 132 K CB 0.084 32.615 32.500 0.053 0.000 0.742 132 K HN 0.612 nan 8.250 nan 0.000 0.458 133 D N 0.399 120.850 120.400 0.086 0.000 2.389 133 D HA 0.094 4.733 4.640 -0.002 0.000 0.256 133 D C -0.629 175.719 176.300 0.080 0.000 1.239 133 D CA -0.118 53.925 54.000 0.071 0.000 0.925 133 D CB 0.816 41.648 40.800 0.052 0.000 1.145 133 D HN -0.116 nan 8.370 nan 0.000 0.542 134 E N 1.337 121.585 120.200 0.080 0.000 2.437 134 E HA 0.035 4.384 4.350 -0.002 0.000 0.195 134 E C 1.130 177.773 176.600 0.072 0.000 1.029 134 E CA -0.024 56.429 56.400 0.089 0.000 0.948 134 E CB 0.441 30.183 29.700 0.069 0.000 1.082 134 E HN 0.489 nan 8.360 nan 0.000 0.456 135 S N -0.005 115.733 115.700 0.063 0.000 2.470 135 S HA -0.036 4.433 4.470 -0.002 0.000 0.225 135 S C 1.627 176.256 174.600 0.048 0.000 1.006 135 S CA 0.319 58.547 58.200 0.046 0.000 0.934 135 S CB 0.222 63.445 63.200 0.038 0.000 0.778 135 S HN 0.115 nan 8.310 nan 0.000 0.517 136 Q N 1.566 121.409 119.800 0.072 0.000 2.220 136 Q HA 0.213 4.552 4.340 -0.002 0.000 0.205 136 Q C 0.043 176.083 176.000 0.066 0.000 0.865 136 Q CA 0.064 55.909 55.803 0.069 0.000 0.960 136 Q CB 0.373 29.163 28.738 0.087 0.000 1.097 136 Q HN 0.929 nan 8.270 nan 0.000 0.493 137 E N -1.364 118.879 120.200 0.072 0.000 2.343 137 E HA 0.424 4.773 4.350 -0.002 0.000 0.269 137 E C 0.594 177.175 176.600 -0.031 0.000 1.047 137 E CA 0.238 56.654 56.400 0.025 0.000 0.874 137 E CB 0.772 30.528 29.700 0.094 0.000 1.033 137 E HN 0.103 nan 8.360 nan 0.000 0.409 138 G N 2.762 111.508 108.800 -0.090 0.000 2.176 138 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.232 138 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.232 138 G C 0.621 175.477 174.900 -0.073 0.000 0.986 138 G CA 0.557 45.614 45.100 -0.073 0.000 0.643 138 G HN 0.682 nan 8.290 nan 0.000 0.522 139 K N -1.668 118.682 120.400 -0.083 0.000 2.493 139 K HA 0.363 4.682 4.320 -0.002 0.000 0.201 139 K C 0.475 177.028 176.600 -0.078 0.000 1.355 139 K CA -0.279 55.971 56.287 -0.063 0.000 0.953 139 K CB 0.293 32.772 32.500 -0.034 0.000 1.316 139 K HN 0.225 nan 8.250 nan 0.000 0.522 140 Q N 2.730 122.466 119.800 -0.107 0.000 2.271 140 Q HA 0.150 4.489 4.340 -0.002 0.000 0.258 140 Q C -0.911 174.952 176.000 -0.228 0.000 0.936 140 Q CA -0.319 55.420 55.803 -0.106 0.000 0.909 140 Q CB 2.047 30.765 28.738 -0.033 0.000 1.253 140 Q HN 0.335 nan 8.270 nan 0.000 0.440 141 Q N 1.664 121.372 119.800 -0.153 0.000 2.296 141 Q HA 0.260 4.599 4.340 -0.002 0.000 0.262 141 Q C -0.926 175.029 176.000 -0.076 0.000 0.981 141 Q CA -0.176 55.524 55.803 -0.172 0.000 0.905 141 Q CB 0.280 28.968 28.738 -0.082 0.000 1.186 141 Q HN 0.450 nan 8.270 nan 0.000 0.399 142 Y N 2.394 122.699 120.300 0.009 0.000 2.442 142 Y HA 0.105 4.654 4.550 -0.000 0.000 0.330 142 Y C 0.266 176.167 175.900 0.002 0.000 1.129 142 Y CA -0.827 57.279 58.100 0.010 0.000 1.365 142 Y CB 0.594 39.066 38.460 0.019 0.000 1.233 142 Y HN 0.486 nan 8.280 nan 0.000 0.529 143 L N 4.235 125.561 121.223 0.173 0.000 2.331 143 L HA 0.247 4.586 4.340 -0.002 0.000 0.278 143 L C -0.205 176.702 176.870 0.061 0.000 1.106 143 L CA 0.048 54.939 54.840 0.085 0.000 0.824 143 L CB 0.964 43.058 42.059 0.059 0.000 1.142 143 L HN 0.620 nan 8.230 nan 0.000 0.443 144 Q N 2.662 122.483 119.800 0.035 0.000 2.263 144 Q HA 0.301 4.640 4.340 -0.002 0.000 0.266 144 Q C -0.709 175.291 176.000 -0.000 0.000 1.002 144 Q CA -0.633 55.177 55.803 0.012 0.000 0.790 144 Q CB 1.939 30.679 28.738 0.004 0.000 1.272 144 Q HN 0.741 nan 8.270 nan 0.000 0.435 145 S N 3.061 118.758 115.700 -0.004 0.000 2.572 145 S HA 0.093 4.562 4.470 -0.002 0.000 0.279 145 S C 1.164 175.757 174.600 -0.011 0.000 1.341 145 S CA -0.528 57.669 58.200 -0.005 0.000 1.043 145 S CB 0.710 63.908 63.200 -0.004 0.000 0.887 145 S HN 0.862 nan 8.310 nan 0.000 0.516 146 I N 0.855 121.419 120.570 -0.009 0.000 2.315 146 I HA -0.211 3.958 4.170 -0.002 0.000 0.251 146 I C 2.559 178.670 176.117 -0.011 0.000 1.125 146 I CA 1.849 63.142 61.300 -0.011 0.000 1.392 146 I CB -0.184 37.811 38.000 -0.007 0.000 1.065 146 I HN 0.981 nan 8.210 nan 0.000 0.424 147 E N 0.442 120.637 120.200 -0.008 0.000 2.107 147 E HA -0.235 4.114 4.350 -0.002 0.000 0.191 147 E C 1.915 178.509 176.600 -0.011 0.000 0.982 147 E CA 1.000 57.396 56.400 -0.006 0.000 0.809 147 E CB 0.025 29.723 29.700 -0.003 0.000 0.756 147 E HN 0.586 nan 8.360 nan 0.000 0.459 148 E N 0.024 120.214 120.200 -0.018 0.000 2.268 148 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 148 E C 2.052 178.627 176.600 -0.041 0.000 0.995 148 E CA 0.524 56.907 56.400 -0.029 0.000 0.836 148 E CB 0.067 29.750 29.700 -0.029 0.000 0.763 148 E HN -0.032 nan 8.360 nan 0.000 0.491 149 R N 1.543 122.020 120.500 -0.039 0.000 2.119 149 R HA -0.079 4.261 4.340 -0.002 0.000 0.222 149 R C 1.517 177.797 176.300 -0.033 0.000 1.088 149 R CA 1.320 57.387 56.100 -0.054 0.000 0.984 149 R CB -0.033 30.233 30.300 -0.055 0.000 0.884 149 R HN 0.119 nan 8.270 nan 0.000 0.447 150 E N 0.155 120.348 120.200 -0.011 0.000 2.204 150 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 150 E C 1.546 178.159 176.600 0.021 0.000 0.990 150 E CA 0.837 57.245 56.400 0.012 0.000 0.821 150 E CB 0.056 29.762 29.700 0.012 0.000 0.750 150 E HN 0.144 nan 8.360 nan 0.000 0.477 151 K N 0.432 120.833 120.400 0.001 0.000 2.209 151 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 151 K C 1.917 178.521 176.600 0.007 0.000 1.048 151 K CA 0.808 57.095 56.287 0.000 0.000 0.940 151 K CB -0.041 32.439 32.500 -0.033 0.000 0.729 151 K HN 0.247 nan 8.250 nan 0.000 0.451 152 L N 0.701 121.927 121.223 0.004 0.000 2.509 152 L HA 0.002 4.341 4.340 -0.002 0.000 0.222 152 L C 0.212 177.206 176.870 0.208 0.000 1.123 152 L CA -0.037 54.827 54.840 0.040 0.000 0.856 152 L CB -0.096 41.932 42.059 -0.051 0.000 0.985 152 L HN -0.063 nan 8.230 nan 0.000 0.456 153 D N 0.873 121.381 120.400 0.181 0.000 2.455 153 D HA 0.213 4.852 4.640 -0.002 0.000 0.241 153 D C 1.236 177.577 176.300 0.068 0.000 1.138 153 D CA 1.350 55.464 54.000 0.189 0.000 0.877 153 D CB 1.212 42.089 40.800 0.128 0.000 1.187 153 D HN 0.253 nan 8.370 nan 0.000 0.451 154 G N 1.453 110.230 108.800 -0.037 0.000 2.176 154 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.253 154 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.253 154 G C 0.847 175.712 174.900 -0.057 0.000 0.979 154 G CA 0.499 45.562 45.100 -0.062 0.000 0.641 154 G HN 0.491 nan 8.290 nan 0.000 0.530 155 L N -1.556 119.646 121.223 -0.034 0.000 2.641 155 L HA 0.234 4.573 4.340 -0.002 0.000 0.207 155 L C 2.353 179.215 176.870 -0.013 0.000 1.049 155 L CA 0.690 55.538 54.840 0.012 0.000 0.866 155 L CB -0.580 41.527 42.059 0.081 0.000 1.264 155 L HN 0.304 nan 8.230 nan 0.000 0.483 156 Y N 0.688 120.956 120.300 -0.053 0.000 2.373 156 Y HA -0.023 4.527 4.550 -0.001 0.000 0.293 156 Y C 1.899 177.788 175.900 -0.017 0.000 1.129 156 Y CA 0.758 58.822 58.100 -0.060 0.000 1.226 156 Y CB -0.732 37.673 38.460 -0.091 0.000 1.000 156 Y HN 0.060 nan 8.280 nan 0.000 0.549 157 E N 0.648 120.423 120.200 -0.709 0.000 2.333 157 E HA -0.097 4.252 4.350 -0.002 0.000 0.198 157 E C 0.892 177.375 176.600 -0.195 0.000 1.007 157 E CA 0.728 56.807 56.400 -0.535 0.000 0.845 157 E CB -0.486 28.887 29.700 -0.545 0.000 0.766 157 E HN 0.468 nan 8.360 nan 0.000 0.507 158 C N 0.502 119.730 119.300 -0.121 0.000 2.465 158 C HA -0.081 4.378 4.460 -0.002 0.000 0.402 158 C C 1.615 176.592 174.990 -0.022 0.000 1.448 158 C CA -0.218 58.770 59.018 -0.050 0.000 1.589 158 C CB -0.614 27.119 27.740 -0.013 0.000 2.535 158 C HN 0.403 nan 8.230 nan 0.000 0.600 159 I N 4.989 125.549 120.570 -0.016 0.000 3.941 159 I HA 0.277 4.446 4.170 -0.002 0.000 0.321 159 I C 1.200 177.331 176.117 0.024 0.000 1.284 159 I CA 0.554 61.856 61.300 0.003 0.000 1.226 159 I CB -0.170 37.828 38.000 -0.002 0.000 1.045 159 I HN 0.859 nan 8.210 nan 0.000 0.420 160 L N 0.210 121.454 121.223 0.035 0.000 3.548 160 L HA -0.291 4.048 4.340 -0.002 0.000 0.443 160 L C 1.525 178.466 176.870 0.119 0.000 1.286 160 L CA 0.223 55.140 54.840 0.128 0.000 0.863 160 L CB -2.368 39.747 42.059 0.094 0.000 1.734 160 L HN 0.519 nan 8.230 nan 0.000 0.873 161 C N -2.246 117.057 119.300 0.006 0.000 2.481 161 C HA 0.544 5.003 4.460 -0.002 0.000 0.275 161 C C 2.158 177.005 174.990 -0.239 0.000 1.419 161 C CA 0.316 59.292 59.018 -0.069 0.000 1.773 161 C CB -0.104 27.604 27.740 -0.053 0.000 1.862 161 C HN 1.561 nan 8.230 nan 0.000 0.530 162 A N -1.135 121.469 122.820 -0.360 0.000 3.153 162 A HA -0.299 4.021 4.320 -0.002 0.000 0.265 162 A C 1.497 178.867 177.584 -0.357 0.000 1.212 162 A CA 1.184 52.791 52.037 -0.716 0.000 1.018 162 A CB -2.621 15.534 19.000 -1.408 0.000 1.130 162 A HN 0.796 nan 8.150 nan 0.000 0.873 163 C N -0.582 118.599 119.300 -0.198 0.000 2.413 163 C HA -0.257 4.202 4.460 -0.002 0.000 0.276 163 C C 3.006 177.937 174.990 -0.098 0.000 1.236 163 C CA 1.772 60.721 59.018 -0.115 0.000 1.735 163 C CB -1.815 25.880 27.740 -0.074 0.000 2.031 163 C HN 1.251 nan 8.230 nan 0.000 0.474 164 C N -0.356 118.881 119.300 -0.105 0.000 2.462 164 C HA -0.046 4.413 4.460 -0.002 0.000 0.278 164 C C 2.839 177.742 174.990 -0.145 0.000 1.253 164 C CA 1.283 60.240 59.018 -0.101 0.000 1.713 164 C CB -1.577 26.112 27.740 -0.085 0.000 2.049 164 C HN 0.548 nan 8.230 nan 0.000 0.477 165 S N 0.469 116.040 115.700 -0.215 0.000 2.368 165 S HA -0.174 4.295 4.470 -0.002 0.000 0.225 165 S C 1.989 176.432 174.600 -0.262 0.000 1.030 165 S CA 2.106 60.054 58.200 -0.420 0.000 0.999 165 S CB -0.777 62.036 63.200 -0.644 0.000 0.844 165 S HN 0.797 nan 8.310 nan 0.000 0.459 166 T N 1.298 115.798 114.554 -0.091 0.000 3.160 166 T HA 0.052 4.401 4.350 -0.002 0.000 0.257 166 T C 1.665 176.558 174.700 0.321 0.000 1.147 166 T CA 1.034 63.248 62.100 0.189 0.000 1.064 166 T CB -0.308 68.605 68.868 0.075 0.000 0.949 166 T HN 0.496 nan 8.240 nan 0.000 0.526 167 S N -1.073 114.678 115.700 0.085 0.000 2.503 167 S HA 0.135 4.604 4.470 -0.002 0.000 0.215 167 S C 1.061 175.458 174.600 -0.338 0.000 1.003 167 S CA -0.386 57.836 58.200 0.037 0.000 0.910 167 S CB -0.632 62.558 63.200 -0.016 0.000 0.790 167 S HN 0.497 nan 8.310 nan 0.000 0.514 168 C N 4.258 123.325 119.300 -0.388 0.000 2.627 168 C HA 0.454 4.913 4.460 -0.002 0.000 0.404 168 C C -1.141 173.145 174.990 -1.173 0.000 1.340 168 C CA -1.569 57.134 59.018 -0.525 0.000 1.758 168 C CB 0.498 28.131 27.740 -0.178 0.000 2.501 168 C HN 0.362 nan 8.230 nan 0.000 0.588 169 P HA -0.107 nan 4.420 nan 0.000 0.218 169 P C 1.762 178.395 177.300 -1.112 0.000 1.149 169 P CA 1.352 63.507 63.100 -1.574 0.000 0.817 169 P CB 0.087 31.309 31.700 -0.796 0.000 0.785 170 S N -2.088 113.307 115.700 -0.508 0.000 2.428 170 S HA -0.165 4.304 4.470 -0.002 0.000 0.230 170 S C 1.814 176.397 174.600 -0.028 0.000 1.014 170 S CA 0.535 58.623 58.200 -0.186 0.000 0.957 170 S CB -0.926 62.200 63.200 -0.124 0.000 0.784 170 S HN 0.069 nan 8.310 nan 0.000 0.499 171 Y N 0.376 120.592 120.300 -0.139 0.000 2.516 171 Y HA 0.047 4.597 4.550 -0.001 0.000 0.291 171 Y C 1.443 177.303 175.900 -0.067 0.000 1.131 171 Y CA 0.718 58.837 58.100 0.032 0.000 1.281 171 Y CB -0.160 38.306 38.460 0.009 0.000 1.013 171 Y HN 0.358 nan 8.280 nan 0.000 0.554 172 W N -0.767 120.224 121.300 -0.515 0.000 2.408 172 W HA -0.128 4.531 4.660 -0.002 0.000 0.311 172 W C 1.952 177.988 176.519 -0.805 0.000 1.190 172 W CA 0.690 57.437 57.345 -0.996 0.000 1.321 172 W CB -1.646 27.004 29.460 -1.350 0.000 1.143 172 W HN 0.191 nan 8.180 nan 0.000 0.501 173 W N -0.154 121.111 121.300 -0.057 0.000 2.436 173 W HA -0.085 4.575 4.660 -0.001 0.000 0.284 173 W C 0.584 177.099 176.519 -0.007 0.000 1.225 173 W CA 0.545 57.874 57.345 -0.026 0.000 1.271 173 W CB -0.721 28.767 29.460 0.047 0.000 1.114 173 W HN -0.144 nan 8.180 nan 0.000 0.559 174 N N -0.589 118.223 118.700 0.187 0.000 2.571 174 N HA 0.159 4.898 4.740 -0.002 0.000 0.298 174 N C 1.162 176.703 175.510 0.051 0.000 1.671 174 N CA -0.006 53.151 53.050 0.178 0.000 0.900 174 N CB 0.766 39.459 38.487 0.344 0.000 1.365 174 N HN 0.017 nan 8.380 nan 0.000 0.493 175 G N 0.907 109.588 108.800 -0.197 0.000 2.462 175 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.220 175 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.220 175 G C 1.329 176.105 174.900 -0.207 0.000 1.121 175 G CA 1.043 45.813 45.100 -0.549 0.000 0.758 175 G HN 0.466 nan 8.290 nan 0.000 0.559 176 D N 0.651 121.014 120.400 -0.062 0.000 2.162 176 D HA -0.032 4.607 4.640 -0.002 0.000 0.203 176 D C 1.930 178.230 176.300 0.001 0.000 0.967 176 D CA 0.906 54.898 54.000 -0.013 0.000 0.840 176 D CB -0.253 40.540 40.800 -0.012 0.000 0.972 176 D HN 0.350 nan 8.370 nan 0.000 0.482 177 K N -1.591 118.813 120.400 0.007 0.000 2.399 177 K HA 0.059 4.378 4.320 -0.002 0.000 0.196 177 K C -0.140 176.613 176.600 0.255 0.000 1.103 177 K CA -0.366 55.929 56.287 0.014 0.000 0.986 177 K CB 0.734 33.019 32.500 -0.358 0.000 0.952 177 K HN 0.041 nan 8.250 nan 0.000 0.541 178 Y N 1.590 121.993 120.300 0.173 0.000 2.320 178 Y HA 0.172 4.722 4.550 -0.001 0.000 0.334 178 Y C 0.801 176.859 175.900 0.263 0.000 1.055 178 Y CA -1.060 57.175 58.100 0.226 0.000 1.143 178 Y CB 0.627 39.231 38.460 0.240 0.000 1.193 178 Y HN -0.132 nan 8.280 nan 0.000 0.477 179 L N 4.913 126.016 121.223 -0.201 0.000 2.072 179 L HA 0.150 4.489 4.340 -0.002 0.000 0.205 179 L C 1.254 177.859 176.870 -0.442 0.000 1.079 179 L CA 1.104 55.816 54.840 -0.213 0.000 0.752 179 L CB -0.864 41.105 42.059 -0.149 0.000 0.906 179 L HN 1.004 nan 8.230 nan 0.000 0.436 180 G N -1.618 106.496 108.800 -1.143 0.000 2.662 180 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.686 180 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.686 180 G C -2.321 172.295 174.900 -0.474 0.000 1.271 180 G CA -0.520 44.012 45.100 -0.947 0.000 0.816 180 G HN -0.099 nan 8.290 nan 0.000 0.608 181 P HA -0.201 nan 4.420 nan 0.000 0.216 181 P C 2.327 179.564 177.300 -0.105 0.000 1.167 181 P CA 3.412 66.427 63.100 -0.143 0.000 0.914 181 P CB -0.157 31.466 31.700 -0.128 0.000 0.793 182 A N -0.911 121.858 122.820 -0.085 0.000 1.883 182 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 182 A C 2.381 179.955 177.584 -0.017 0.000 1.186 182 A CA 2.349 54.387 52.037 0.003 0.000 0.624 182 A CB -1.691 17.414 19.000 0.175 0.000 0.822 182 A HN 0.084 nan 8.150 nan 0.000 0.444 183 V N -0.139 119.722 119.914 -0.089 0.000 2.379 183 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 183 V C 2.510 178.605 176.094 0.003 0.000 1.044 183 V CA 1.635 63.905 62.300 -0.050 0.000 1.036 183 V CB -0.807 30.931 31.823 -0.141 0.000 0.664 183 V HN 0.531 nan 8.190 nan 0.000 0.453 184 L N -0.919 120.273 121.223 -0.053 0.000 2.083 184 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 184 L C 2.531 179.428 176.870 0.045 0.000 1.083 184 L CA 1.761 56.589 54.840 -0.019 0.000 0.752 184 L CB -0.379 41.646 42.059 -0.056 0.000 0.899 184 L HN 0.341 nan 8.230 nan 0.000 0.433 185 M N -0.973 118.650 119.600 0.038 0.000 2.213 185 M HA -0.219 4.260 4.480 -0.002 0.000 0.263 185 M C 2.262 178.661 176.300 0.165 0.000 1.062 185 M CA 1.531 56.881 55.300 0.083 0.000 1.105 185 M CB 0.002 32.623 32.600 0.035 0.000 1.385 185 M HN 0.258 nan 8.290 nan 0.000 0.417 186 Q N -0.252 119.652 119.800 0.173 0.000 2.172 186 Q HA -0.027 4.312 4.340 -0.002 0.000 0.200 186 Q C 2.093 178.282 176.000 0.315 0.000 0.964 186 Q CA 1.615 57.582 55.803 0.272 0.000 0.855 186 Q CB -0.566 28.422 28.738 0.416 0.000 0.918 186 Q HN 0.636 nan 8.270 nan 0.000 0.444 187 A N 0.017 122.963 122.820 0.210 0.000 1.902 187 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 187 A C 1.998 179.690 177.584 0.180 0.000 1.181 187 A CA 1.441 53.575 52.037 0.161 0.000 0.623 187 A CB -0.868 18.175 19.000 0.072 0.000 0.818 187 A HN 0.410 nan 8.150 nan 0.000 0.443 188 Y N 0.189 120.517 120.300 0.047 0.000 2.242 188 Y HA -0.161 4.388 4.550 -0.001 0.000 0.291 188 Y C 2.516 178.421 175.900 0.009 0.000 1.137 188 Y CA 1.932 60.042 58.100 0.016 0.000 1.181 188 Y CB -0.247 38.209 38.460 -0.005 0.000 0.989 188 Y HN 0.239 nan 8.280 nan 0.000 0.527 189 R N -0.476 120.043 120.500 0.032 0.000 2.127 189 R HA -0.230 4.109 4.340 -0.002 0.000 0.238 189 R C 1.288 177.375 176.300 -0.355 0.000 1.134 189 R CA 2.106 58.103 56.100 -0.173 0.000 0.975 189 R CB -0.818 29.398 30.300 -0.140 0.000 0.865 189 R HN 0.539 nan 8.270 nan 0.000 0.447 190 W N -0.764 120.487 121.300 -0.082 0.000 3.197 190 W HA 0.194 4.853 4.660 -0.002 0.000 0.274 190 W C 1.966 178.407 176.519 -0.129 0.000 1.297 190 W CA -0.246 57.040 57.345 -0.098 0.000 1.662 190 W CB 0.114 29.510 29.460 -0.108 0.000 1.106 190 W HN 0.006 nan 8.180 nan 0.000 0.663 191 M N 0.352 119.937 119.600 -0.025 0.000 2.134 191 M HA -0.100 4.379 4.480 -0.002 0.000 0.262 191 M C 2.184 178.380 176.300 -0.172 0.000 1.076 191 M CA 1.234 56.475 55.300 -0.098 0.000 1.143 191 M CB -0.539 31.977 32.600 -0.140 0.000 1.346 191 M HN -0.074 nan 8.290 nan 0.000 0.421 192 I N -1.369 118.998 120.570 -0.340 0.000 3.428 192 I HA 0.009 4.178 4.170 -0.002 0.000 0.286 192 I C 0.243 176.249 176.117 -0.185 0.000 1.287 192 I CA 0.770 61.897 61.300 -0.288 0.000 1.396 192 I CB -1.395 36.358 38.000 -0.413 0.000 1.062 192 I HN 0.090 nan 8.210 nan 0.000 0.471 193 D N 2.653 122.950 120.400 -0.172 0.000 2.412 193 D HA -0.042 4.597 4.640 -0.002 0.000 0.257 193 D C 1.466 177.726 176.300 -0.066 0.000 1.217 193 D CA 0.627 54.546 54.000 -0.134 0.000 0.897 193 D CB 1.266 41.970 40.800 -0.160 0.000 1.132 193 D HN 0.425 nan 8.370 nan 0.000 0.493 194 S N 3.920 119.582 115.700 -0.064 0.000 2.507 194 S HA -0.128 4.341 4.470 -0.002 0.000 0.235 194 S C 1.493 176.069 174.600 -0.040 0.000 0.988 194 S CA 0.535 58.709 58.200 -0.044 0.000 0.944 194 S CB 0.082 63.259 63.200 -0.039 0.000 0.762 194 S HN 0.521 nan 8.310 nan 0.000 0.526 195 R N 0.862 121.342 120.500 -0.034 0.000 2.210 195 R HA 0.243 4.582 4.340 -0.002 0.000 0.203 195 R C 0.062 176.333 176.300 -0.049 0.000 1.010 195 R CA 0.547 56.607 56.100 -0.067 0.000 1.008 195 R CB -0.266 30.020 30.300 -0.023 0.000 0.923 195 R HN 0.417 nan 8.270 nan 0.000 0.469 196 D N 0.631 121.052 120.400 0.035 0.000 2.351 196 D HA -0.010 4.629 4.640 -0.002 0.000 0.251 196 D C 0.077 176.424 176.300 0.077 0.000 1.137 196 D CA 0.119 54.174 54.000 0.093 0.000 0.879 196 D CB 0.985 41.885 40.800 0.166 0.000 1.181 196 D HN -0.086 nan 8.370 nan 0.000 0.448 197 D N 2.480 122.966 120.400 0.143 0.000 2.367 197 D HA 0.003 4.642 4.640 -0.002 0.000 0.207 197 D C 0.457 176.827 176.300 0.117 0.000 1.034 197 D CA 0.268 54.341 54.000 0.121 0.000 0.861 197 D CB 0.106 40.982 40.800 0.126 0.000 0.943 197 D HN 0.401 nan 8.370 nan 0.000 0.515 198 F N 0.887 120.814 119.950 -0.039 0.000 2.713 198 F HA 0.130 4.656 4.527 -0.002 0.000 0.294 198 F C 1.782 177.550 175.800 -0.054 0.000 1.152 198 F CA 0.030 58.002 58.000 -0.048 0.000 1.385 198 F CB -0.258 38.700 39.000 -0.070 0.000 0.981 198 F HN -0.206 nan 8.300 nan 0.000 0.514 199 T N -1.181 113.408 114.554 0.059 0.000 2.759 199 T HA -0.256 4.093 4.350 -0.002 0.000 0.269 199 T C 1.980 176.645 174.700 -0.057 0.000 1.042 199 T CA 1.710 63.810 62.100 0.000 0.000 1.140 199 T CB -0.055 68.803 68.868 -0.016 0.000 0.864 199 T HN 0.440 nan 8.240 nan 0.000 0.455 200 E N 0.914 121.081 120.200 -0.054 0.000 2.015 200 E HA -0.159 4.191 4.350 -0.002 0.000 0.191 200 E C 2.378 178.924 176.600 -0.089 0.000 0.991 200 E CA 1.095 57.458 56.400 -0.061 0.000 0.802 200 E CB 0.061 29.774 29.700 0.022 0.000 0.759 200 E HN 0.565 nan 8.360 nan 0.000 0.447 201 E N 0.544 120.724 120.200 -0.034 0.000 2.347 201 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 201 E C 1.936 178.539 176.600 0.005 0.000 1.008 201 E CA 0.584 56.990 56.400 0.010 0.000 0.852 201 E CB -0.263 29.468 29.700 0.052 0.000 0.783 201 E HN 0.248 nan 8.360 nan 0.000 0.505 202 R N 0.330 120.824 120.500 -0.011 0.000 2.148 202 R HA 0.074 4.413 4.340 -0.002 0.000 0.227 202 R C 2.431 178.681 176.300 -0.084 0.000 1.103 202 R CA 0.778 56.856 56.100 -0.037 0.000 0.983 202 R CB -0.152 30.134 30.300 -0.022 0.000 0.874 202 R HN 0.192 nan 8.270 nan 0.000 0.451 203 L N -0.632 120.485 121.223 -0.177 0.000 2.162 203 L HA 0.053 4.392 4.340 -0.002 0.000 0.205 203 L C 2.455 179.224 176.870 -0.168 0.000 1.086 203 L CA 0.662 55.338 54.840 -0.273 0.000 0.778 203 L CB -0.298 41.362 42.059 -0.664 0.000 0.928 203 L HN 0.145 nan 8.230 nan 0.000 0.446 204 A N -0.203 122.557 122.820 -0.100 0.000 2.067 204 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 204 A C 2.251 179.868 177.584 0.054 0.000 1.158 204 A CA 1.292 53.363 52.037 0.057 0.000 0.661 204 A CB -0.354 18.707 19.000 0.103 0.000 0.801 204 A HN 0.263 nan 8.150 nan 0.000 0.452 205 K N -0.552 119.859 120.400 0.019 0.000 2.504 205 K HA 0.144 4.464 4.320 -0.002 0.000 0.195 205 K C 0.515 177.136 176.600 0.035 0.000 1.036 205 K CA 0.448 56.749 56.287 0.024 0.000 0.984 205 K CB -0.148 32.350 32.500 -0.002 0.000 0.788 205 K HN 0.511 nan 8.250 nan 0.000 0.488 206 L N 0.600 121.844 121.223 0.036 0.000 2.910 206 L HA 0.150 4.489 4.340 -0.002 0.000 0.252 206 L C 0.636 177.576 176.870 0.118 0.000 1.195 206 L CA -0.237 54.630 54.840 0.045 0.000 1.003 206 L CB 0.603 42.647 42.059 -0.025 0.000 1.328 206 L HN -0.042 nan 8.230 nan 0.000 0.540 207 Q N 1.383 121.269 119.800 0.143 0.000 2.265 207 Q HA 0.061 4.400 4.340 -0.002 0.000 0.217 207 Q C -0.178 175.932 176.000 0.183 0.000 0.916 207 Q CA 0.290 56.208 55.803 0.192 0.000 0.948 207 Q CB -0.166 28.672 28.738 0.167 0.000 1.020 207 Q HN 0.557 nan 8.270 nan 0.000 0.462 208 D N -1.476 119.044 120.400 0.198 0.000 2.340 208 D HA 0.226 4.865 4.640 -0.002 0.000 0.243 208 D C -2.028 174.416 176.300 0.240 0.000 0.988 208 D CA -1.700 52.422 54.000 0.203 0.000 0.959 208 D CB 2.035 42.963 40.800 0.214 0.000 1.226 208 D HN -0.194 nan 8.370 nan 0.000 0.509 209 P HA 0.025 nan 4.420 nan 0.000 0.237 209 P C 0.725 177.958 177.300 -0.112 0.000 1.178 209 P CA 0.519 63.624 63.100 0.008 0.000 0.766 209 P CB 0.022 31.616 31.700 -0.177 0.000 0.876 210 F N -0.228 119.810 119.950 0.146 0.000 2.453 210 F HA 0.094 4.620 4.527 -0.002 0.000 0.284 210 F C 2.601 178.530 175.800 0.215 0.000 1.065 210 F CA 0.619 58.706 58.000 0.144 0.000 1.411 210 F CB -0.776 38.305 39.000 0.134 0.000 1.131 210 F HN -0.223 nan 8.300 nan 0.000 0.582 211 S N 0.597 116.510 115.700 0.355 0.000 2.359 211 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 211 S C 1.782 176.533 174.600 0.253 0.000 1.035 211 S CA 2.021 60.378 58.200 0.261 0.000 1.018 211 S CB -0.406 62.883 63.200 0.147 0.000 0.876 211 S HN 0.315 nan 8.310 nan 0.000 0.448 212 L N -1.368 119.909 121.223 0.091 0.000 2.600 212 L HA 0.391 4.730 4.340 -0.002 0.000 0.213 212 L C 0.797 177.547 176.870 -0.201 0.000 1.045 212 L CA 0.716 55.506 54.840 -0.084 0.000 0.863 212 L CB -0.213 41.605 42.059 -0.401 0.000 1.189 212 L HN 0.141 nan 8.230 nan 0.000 0.484 213 Y N -0.281 119.998 120.300 -0.035 0.000 2.488 213 Y HA 0.156 4.705 4.550 -0.001 0.000 0.319 213 Y C 1.906 177.585 175.900 -0.370 0.000 1.212 213 Y CA 0.140 58.138 58.100 -0.171 0.000 1.273 213 Y CB -0.389 37.999 38.460 -0.120 0.000 1.074 213 Y HN 0.132 nan 8.280 nan 0.000 0.503 214 R N -0.278 119.981 120.500 -0.402 0.000 2.300 214 R HA 0.103 4.442 4.340 -0.002 0.000 0.199 214 R C 0.317 176.006 176.300 -1.019 0.000 0.920 214 R CA -0.154 55.528 56.100 -0.697 0.000 1.046 214 R CB -0.487 29.397 30.300 -0.693 0.000 0.984 214 R HN 0.338 nan 8.270 nan 0.000 0.493 215 C N 0.969 119.772 119.300 -0.829 0.000 2.644 215 C HA 0.191 4.650 4.460 -0.002 0.000 0.417 215 C C 0.466 175.076 174.990 -0.634 0.000 1.304 215 C CA -0.323 58.373 59.018 -0.537 0.000 2.035 215 C CB -0.010 27.620 27.740 -0.184 0.000 2.673 215 C HN 0.578 nan 8.230 nan 0.000 0.602 216 H N 3.276 122.285 119.070 -0.101 0.000 2.750 216 H HA 0.125 4.680 4.556 -0.001 0.000 0.252 216 H C 1.145 176.443 175.328 -0.049 0.000 1.176 216 H CA 0.968 56.979 56.048 -0.063 0.000 0.987 216 H CB -0.241 29.483 29.762 -0.063 0.000 1.810 216 H HN 1.022 nan 8.280 nan 0.000 0.630 217 T N -0.822 113.738 114.554 0.010 0.000 3.626 217 T HA -0.204 4.145 4.350 -0.002 0.000 0.393 217 T C 1.154 175.852 174.700 -0.003 0.000 0.765 217 T CA 0.649 62.746 62.100 -0.005 0.000 2.006 217 T CB -2.593 66.272 68.868 -0.005 0.000 1.739 217 T HN 0.432 nan 8.240 nan 0.000 0.720 218 I N -0.225 120.336 120.570 -0.015 0.000 2.617 218 I HA 0.002 4.171 4.170 -0.002 0.000 0.256 218 I C 2.059 178.146 176.117 -0.049 0.000 1.167 218 I CA 0.821 62.100 61.300 -0.035 0.000 1.469 218 I CB -0.217 37.742 38.000 -0.068 0.000 1.098 218 I HN 0.549 nan 8.210 nan 0.000 0.436 219 M N -0.375 119.194 119.600 -0.052 0.000 2.939 219 M HA -0.280 4.199 4.480 -0.002 0.000 0.202 219 M C 0.790 177.055 176.300 -0.059 0.000 0.592 219 M CA 0.664 55.934 55.300 -0.050 0.000 0.749 219 M CB -2.601 29.977 32.600 -0.037 0.000 2.692 219 M HN 0.432 nan 8.290 nan 0.000 0.382 220 N N -0.257 118.394 118.700 -0.083 0.000 2.396 220 N HA -0.097 4.642 4.740 -0.002 0.000 0.180 220 N C 1.615 177.078 175.510 -0.079 0.000 1.028 220 N CA 1.529 54.526 53.050 -0.088 0.000 0.893 220 N CB 0.113 38.515 38.487 -0.142 0.000 0.967 220 N HN 0.828 nan 8.380 nan 0.000 0.440 221 C N 0.041 119.291 119.300 -0.083 0.000 2.442 221 C HA -0.070 4.389 4.460 -0.002 0.000 0.279 221 C C 3.111 178.065 174.990 -0.060 0.000 1.237 221 C CA 1.209 60.181 59.018 -0.077 0.000 1.722 221 C CB -1.586 26.107 27.740 -0.078 0.000 2.056 221 C HN 0.445 nan 8.230 nan 0.000 0.469 222 T N -0.348 114.173 114.554 -0.055 0.000 2.904 222 T HA 0.102 4.451 4.350 -0.002 0.000 0.267 222 T C 1.927 176.604 174.700 -0.039 0.000 1.059 222 T CA 1.825 63.897 62.100 -0.047 0.000 1.137 222 T CB -0.983 67.858 68.868 -0.045 0.000 0.879 222 T HN 0.643 nan 8.240 nan 0.000 0.467 223 G N 0.057 108.834 108.800 -0.038 0.000 2.422 223 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.218 223 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.218 223 G C 1.609 176.494 174.900 -0.025 0.000 1.140 223 G CA 1.179 46.261 45.100 -0.029 0.000 0.775 223 G HN 0.547 nan 8.290 nan 0.000 0.545 224 T N -0.740 113.797 114.554 -0.029 0.000 3.060 224 T HA 0.074 4.423 4.350 -0.002 0.000 0.249 224 T C 1.153 175.837 174.700 -0.027 0.000 1.079 224 T CA -0.175 61.911 62.100 -0.022 0.000 1.013 224 T CB -0.635 68.222 68.868 -0.018 0.000 0.975 224 T HN 0.236 nan 8.240 nan 0.000 0.518 225 C N 4.970 124.249 119.300 -0.035 0.000 2.517 225 C HA 0.179 4.638 4.460 -0.002 0.000 0.403 225 C C -0.310 174.661 174.990 -0.031 0.000 1.467 225 C CA -1.492 57.503 59.018 -0.038 0.000 1.542 225 C CB 0.596 28.311 27.740 -0.042 0.000 2.482 225 C HN 0.394 nan 8.230 nan 0.000 0.610 226 P HA -0.066 nan 4.420 nan 0.000 0.221 226 P C 0.930 178.214 177.300 -0.027 0.000 1.150 226 P CA 1.403 64.488 63.100 -0.025 0.000 0.800 226 P CB -0.003 31.683 31.700 -0.024 0.000 0.787 227 K N -0.960 119.419 120.400 -0.035 0.000 2.404 227 K HA 0.180 4.499 4.320 -0.002 0.000 0.194 227 K C 1.287 177.860 176.600 -0.045 0.000 1.023 227 K CA 0.656 56.918 56.287 -0.042 0.000 1.094 227 K CB -0.311 32.157 32.500 -0.053 0.000 0.841 227 K HN 0.218 nan 8.250 nan 0.000 0.523 228 G N 1.794 110.571 108.800 -0.039 0.000 2.162 228 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 228 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 228 G C 0.245 175.120 174.900 -0.042 0.000 0.976 228 G CA 0.198 45.276 45.100 -0.036 0.000 0.655 228 G HN 0.207 nan 8.290 nan 0.000 0.533 229 L N -0.315 120.878 121.223 -0.049 0.000 2.476 229 L HA 0.442 4.781 4.340 -0.002 0.000 0.255 229 L C 0.875 177.718 176.870 -0.046 0.000 1.218 229 L CA -0.586 54.223 54.840 -0.052 0.000 0.819 229 L CB 0.393 42.416 42.059 -0.060 0.000 1.119 229 L HN 0.105 nan 8.230 nan 0.000 0.485 230 N N 0.307 118.980 118.700 -0.046 0.000 2.844 230 N HA 0.254 4.993 4.740 -0.002 0.000 0.268 230 N C -2.170 173.303 175.510 -0.062 0.000 1.574 230 N CA -1.764 51.256 53.050 -0.050 0.000 0.838 230 N CB 0.940 39.399 38.487 -0.046 0.000 1.177 230 N HN 0.174 nan 8.380 nan 0.000 0.495 231 P HA 0.016 nan 4.420 nan 0.000 0.216 231 P C 1.395 178.641 177.300 -0.090 0.000 1.153 231 P CA 0.881 63.940 63.100 -0.068 0.000 0.848 231 P CB 0.212 31.877 31.700 -0.059 0.000 0.787 232 G N 0.587 109.341 108.800 -0.077 0.000 2.440 232 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 232 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 232 G C 1.666 176.506 174.900 -0.100 0.000 1.154 232 G CA 1.444 46.498 45.100 -0.077 0.000 0.767 232 G HN 0.256 nan 8.290 nan 0.000 0.552 233 K N 1.244 121.582 120.400 -0.103 0.000 2.032 233 K HA 0.045 4.364 4.320 -0.002 0.000 0.209 233 K C 2.634 179.104 176.600 -0.218 0.000 1.048 233 K CA 1.905 58.118 56.287 -0.122 0.000 0.927 233 K CB -0.760 31.684 32.500 -0.093 0.000 0.712 233 K HN 0.192 nan 8.250 nan 0.000 0.441 234 A N 0.621 123.269 122.820 -0.286 0.000 1.902 234 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 234 A C 2.288 179.560 177.584 -0.520 0.000 1.181 234 A CA 1.755 53.436 52.037 -0.594 0.000 0.623 234 A CB -0.688 18.037 19.000 -0.459 0.000 0.818 234 A HN 0.393 nan 8.150 nan 0.000 0.443 235 I N -0.193 120.220 120.570 -0.263 0.000 2.226 235 I HA -0.289 3.881 4.170 -0.002 0.000 0.245 235 I C 2.902 178.926 176.117 -0.155 0.000 1.100 235 I CA 1.123 62.321 61.300 -0.170 0.000 1.374 235 I CB -0.270 37.675 38.000 -0.091 0.000 1.057 235 I HN 0.348 nan 8.210 nan 0.000 0.413 236 A N -0.033 122.701 122.820 -0.142 0.000 2.015 236 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 236 A C 2.186 179.710 177.584 -0.099 0.000 1.163 236 A CA 1.699 53.679 52.037 -0.094 0.000 0.646 236 A CB -0.427 18.529 19.000 -0.072 0.000 0.806 236 A HN 0.368 nan 8.150 nan 0.000 0.448 237 E N -0.037 120.049 120.200 -0.191 0.000 2.152 237 E HA -0.031 4.318 4.350 -0.002 0.000 0.192 237 E C 1.681 178.246 176.600 -0.059 0.000 0.983 237 E CA 0.768 57.072 56.400 -0.160 0.000 0.818 237 E CB -0.271 29.227 29.700 -0.337 0.000 0.758 237 E HN 0.682 nan 8.360 nan 0.000 0.467 238 I N 0.534 121.035 120.570 -0.115 0.000 2.179 238 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 238 I C 2.133 178.255 176.117 0.008 0.000 1.088 238 I CA 1.220 62.528 61.300 0.014 0.000 1.357 238 I CB -0.252 37.733 38.000 -0.024 0.000 1.051 238 I HN 0.017 nan 8.210 nan 0.000 0.409 239 K N 0.915 121.300 120.400 -0.024 0.000 2.113 239 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 239 K C 2.126 178.788 176.600 0.104 0.000 1.047 239 K CA 1.452 57.767 56.287 0.046 0.000 0.928 239 K CB -0.174 32.361 32.500 0.058 0.000 0.716 239 K HN 0.293 nan 8.250 nan 0.000 0.446 240 K N 0.355 120.797 120.400 0.070 0.000 2.097 240 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 240 K C 2.137 178.805 176.600 0.113 0.000 1.049 240 K CA 1.309 57.645 56.287 0.082 0.000 0.933 240 K CB -0.037 32.498 32.500 0.059 0.000 0.717 240 K HN 0.177 nan 8.250 nan 0.000 0.442 241 M N 0.030 119.701 119.600 0.117 0.000 2.229 241 M HA -0.095 4.384 4.480 -0.002 0.000 0.264 241 M C 2.090 178.518 176.300 0.213 0.000 1.063 241 M CA 1.131 56.512 55.300 0.135 0.000 1.114 241 M CB -0.176 32.481 32.600 0.095 0.000 1.387 241 M HN 0.127 nan 8.290 nan 0.000 0.420 242 M N -0.180 119.542 119.600 0.202 0.000 2.229 242 M HA -0.071 4.408 4.480 -0.002 0.000 0.264 242 M C 2.229 178.766 176.300 0.395 0.000 1.063 242 M CA 1.359 56.861 55.300 0.336 0.000 1.114 242 M CB -1.039 31.732 32.600 0.285 0.000 1.387 242 M HN 0.304 nan 8.290 nan 0.000 0.420 243 A N -0.111 122.855 122.820 0.242 0.000 2.132 243 A HA 0.002 4.321 4.320 -0.002 0.000 0.213 243 A C 2.116 179.761 177.584 0.100 0.000 1.154 243 A CA 1.437 53.560 52.037 0.143 0.000 0.753 243 A CB -0.549 18.513 19.000 0.103 0.000 0.826 243 A HN 0.558 nan 8.150 nan 0.000 0.469 244 T N -3.152 111.492 114.554 0.150 0.000 3.042 244 T HA 0.149 4.498 4.350 -0.002 0.000 0.245 244 T C 0.838 175.599 174.700 0.102 0.000 1.029 244 T CA 0.316 62.477 62.100 0.102 0.000 1.120 244 T CB -0.780 68.150 68.868 0.103 0.000 0.917 244 T HN 0.503 nan 8.240 nan 0.000 0.467 245 Y N 2.756 123.074 120.300 0.031 0.000 2.597 245 Y HA 0.556 5.105 4.550 -0.001 0.000 0.336 245 Y C 0.027 175.937 175.900 0.017 0.000 1.216 245 Y CA -1.151 56.963 58.100 0.023 0.000 1.463 245 Y CB 0.554 39.030 38.460 0.027 0.000 1.303 245 Y HN -0.202 nan 8.280 nan 0.000 0.576 246 K N 2.843 123.158 120.400 -0.141 0.000 2.303 246 K HA 0.327 4.646 4.320 -0.002 0.000 0.233 246 K C -0.505 176.009 176.600 -0.144 0.000 1.046 246 K CA -0.799 55.358 56.287 -0.217 0.000 0.895 246 K CB 1.391 33.833 32.500 -0.097 0.000 1.220 246 K HN 1.061 nan 8.250 nan 0.000 0.470 247 E N 0.000 120.126 120.200 -0.123 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 247 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 247 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440