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 3beu_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTRAAQG EFPFMVRLSM XXXXXGcGGA LYAQDIVLTA AHcVNNTSIT DATA SEQUENCE ATGGVVDLXQ SSXSAVKVRS TKVLQAPGFT KETYGKDWAL IKLAQPINXX DATA SEQUENCE XXQPTLKIAT XXTTAYNQGT FTVAGWGANR EXGGSQQRYL LKANVPFVSD DATA SEQUENCE AAcRSSSSFI LANEMIcAGT KQEDTcQGDS GGPMFRKDAD EWVQVGIVSW DATA SEQUENCE GEXGcARGKY GVYTEVSTFA SAIASAARTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.115 176.094 0.035 0.000 1.182 16 V CA 0.000 62.322 62.300 0.036 0.000 1.235 16 V CB 0.000 31.832 31.823 0.015 0.000 1.184 17 V N 3.325 123.260 119.914 0.035 0.000 2.498 17 V HA 0.669 4.787 4.120 -0.003 0.000 0.279 17 V C 1.362 177.472 176.094 0.027 0.000 1.048 17 V CA 1.020 63.339 62.300 0.031 0.000 0.967 17 V CB 1.039 32.879 31.823 0.028 0.000 0.988 17 V HN 1.668 nan 8.190 nan 0.000 0.473 18 G N 3.490 112.304 108.800 0.024 0.000 2.160 18 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.251 18 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.251 18 G C 0.430 175.340 174.900 0.018 0.000 1.008 18 G CA 0.060 45.172 45.100 0.020 0.000 0.724 18 G HN 1.328 nan 8.290 nan 0.000 0.514 19 G N -1.234 107.577 108.800 0.018 0.000 2.521 19 G HA2 0.939 4.897 3.960 -0.003 0.000 0.323 19 G HA3 0.939 4.897 3.960 -0.003 0.000 0.323 19 G C 0.086 174.993 174.900 0.011 0.000 1.211 19 G CA 0.565 45.673 45.100 0.014 0.000 0.979 19 G HN 1.411 nan 8.290 nan 0.000 0.490 20 T N -2.531 112.028 114.554 0.009 0.000 2.865 20 T HA 0.579 4.927 4.350 -0.003 0.000 0.294 20 T C -0.214 174.484 174.700 -0.004 0.000 1.119 20 T CA -0.953 61.147 62.100 0.001 0.000 1.007 20 T CB 1.669 70.537 68.868 -0.001 0.000 1.225 20 T HN 0.519 nan 8.240 nan 0.000 0.515 21 R N 0.697 121.184 120.500 -0.021 0.000 2.537 21 R HA 0.525 4.863 4.340 -0.003 0.000 0.280 21 R C 0.624 176.908 176.300 -0.027 0.000 1.058 21 R CA -0.245 55.839 56.100 -0.027 0.000 1.057 21 R CB 0.336 30.597 30.300 -0.064 0.000 0.973 21 R HN 0.863 nan 8.270 nan 0.000 0.438 22 A N 2.457 125.260 122.820 -0.027 0.000 2.407 22 A HA 0.441 4.759 4.320 -0.003 0.000 0.248 22 A C 0.178 177.703 177.584 -0.098 0.000 1.082 22 A CA -0.292 51.704 52.037 -0.069 0.000 0.785 22 A CB 0.536 19.511 19.000 -0.042 0.000 1.020 22 A HN 0.813 nan 8.150 nan 0.000 0.489 23 A N 1.258 123.984 122.820 -0.158 0.000 2.407 23 A HA 0.479 4.797 4.320 -0.003 0.000 0.248 23 A C 0.510 178.026 177.584 -0.113 0.000 1.082 23 A CA -0.270 51.696 52.037 -0.119 0.000 0.785 23 A CB 0.008 18.934 19.000 -0.123 0.000 1.020 23 A HN 0.980 nan 8.150 nan 0.000 0.489 24 Q N 0.687 120.457 119.800 -0.050 0.000 2.263 24 Q HA 0.374 4.712 4.340 -0.003 0.000 0.289 24 Q C 1.140 177.101 176.000 -0.065 0.000 1.061 24 Q CA 1.879 57.665 55.803 -0.029 0.000 0.927 24 Q CB -0.004 28.739 28.738 0.008 0.000 1.154 24 Q HN 1.993 nan 8.270 nan 0.000 0.378 25 G N 3.354 112.109 108.800 -0.075 0.000 2.199 25 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.254 25 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.254 25 G C 0.787 175.598 174.900 -0.148 0.000 0.982 25 G CA 0.506 45.556 45.100 -0.083 0.000 0.632 25 G HN 0.694 nan 8.290 nan 0.000 0.529 26 E N -0.684 119.353 120.200 -0.272 0.000 2.047 26 E HA 0.072 4.420 4.350 -0.003 0.000 0.191 26 E C 0.239 176.499 176.600 -0.567 0.000 0.987 26 E CA 0.776 56.886 56.400 -0.484 0.000 0.799 26 E CB -0.050 29.181 29.700 -0.782 0.000 0.752 26 E HN 0.443 nan 8.360 nan 0.000 0.449 27 F N 0.371 120.118 119.950 -0.337 0.000 2.531 27 F HA 0.302 4.827 4.527 -0.003 0.000 0.333 27 F C -1.965 173.234 175.800 -1.001 0.000 1.292 27 F CA -2.680 54.768 58.000 -0.919 0.000 1.184 27 F CB 1.495 39.930 39.000 -0.941 0.000 1.426 27 F HN 0.006 nan 8.300 nan 0.000 0.559 28 P HA -0.132 nan 4.420 nan 0.000 0.233 28 P C 1.449 178.659 177.300 -0.149 0.000 1.167 28 P CA 0.938 63.916 63.100 -0.204 0.000 0.770 28 P CB -0.237 31.432 31.700 -0.052 0.000 0.837 29 F N -2.476 117.492 119.950 0.030 0.000 2.604 29 F HA 0.185 4.710 4.527 -0.004 0.000 0.298 29 F C 1.024 176.841 175.800 0.030 0.000 1.131 29 F CA -0.416 57.587 58.000 0.004 0.000 1.457 29 F CB -1.446 37.515 39.000 -0.065 0.000 1.095 29 F HN -0.269 nan 8.300 nan 0.000 0.574 30 M N 1.908 121.459 119.600 -0.082 0.000 2.245 30 M HA 0.287 4.765 4.480 -0.003 0.000 0.344 30 M C -0.349 176.114 176.300 0.271 0.000 1.170 30 M CA -0.117 55.272 55.300 0.148 0.000 1.135 30 M CB 1.281 33.903 32.600 0.037 0.000 1.574 30 M HN -0.097 nan 8.290 nan 0.000 0.452 31 V N 3.034 123.138 119.914 0.318 0.000 2.789 31 V HA 0.519 4.637 4.120 -0.003 0.000 0.311 31 V C -0.295 175.914 176.094 0.193 0.000 1.073 31 V CA -1.021 61.406 62.300 0.211 0.000 0.921 31 V CB 2.440 34.334 31.823 0.119 0.000 1.009 31 V HN 0.815 nan 8.190 nan 0.000 0.426 32 R N 3.133 123.529 120.500 -0.174 0.000 2.368 32 R HA 0.726 5.064 4.340 -0.003 0.000 0.302 32 R C -1.362 174.831 176.300 -0.178 0.000 1.002 32 R CA -0.205 55.680 56.100 -0.360 0.000 0.929 32 R CB 0.803 30.530 30.300 -0.954 0.000 1.073 32 R HN 0.695 nan 8.270 nan 0.000 0.464 33 L N 2.816 123.977 121.223 -0.104 0.000 2.334 33 L HA 0.371 4.710 4.340 -0.003 0.000 0.276 33 L C 1.005 177.825 176.870 -0.083 0.000 1.014 33 L CA -0.609 54.186 54.840 -0.074 0.000 0.815 33 L CB 2.229 44.266 42.059 -0.037 0.000 1.268 33 L HN 0.936 nan 8.230 nan 0.000 0.428 34 S N 1.041 116.695 115.700 -0.076 0.000 2.555 34 S HA 0.006 4.474 4.470 -0.003 0.000 0.230 34 S C 0.773 175.343 174.600 -0.051 0.000 0.978 34 S CA -0.126 58.031 58.200 -0.072 0.000 0.934 34 S CB -0.123 63.038 63.200 -0.065 0.000 0.766 34 S HN 0.587 nan 8.310 nan 0.000 0.533 42 c N -0.289 118.321 118.600 0.017 0.000 2.771 42 c HA 0.971 5.539 4.570 -0.003 0.000 0.333 42 c C 1.115 175.259 174.090 0.090 0.000 1.267 42 c CA -0.010 56.342 56.329 0.039 0.000 1.721 42 c CB 1.455 43.948 42.510 -0.027 0.000 2.222 42 c HN 0.575 nan 8.230 nan 0.000 0.485 43 G N -0.432 108.454 108.800 0.142 0.000 2.531 43 G HA2 0.757 4.715 3.960 -0.003 0.000 0.313 43 G HA3 0.757 4.715 3.960 -0.003 0.000 0.313 43 G C -0.402 174.582 174.900 0.140 0.000 1.238 43 G CA 0.094 45.325 45.100 0.218 0.000 0.994 43 G HN 1.282 nan 8.290 nan 0.000 0.493 44 G N -2.218 106.689 108.800 0.179 0.000 2.559 44 G HA2 0.736 4.694 3.960 -0.003 0.000 0.291 44 G HA3 0.736 4.694 3.960 -0.003 0.000 0.291 44 G C -1.455 173.553 174.900 0.179 0.000 1.424 44 G CA 0.185 45.367 45.100 0.136 0.000 0.786 44 G HN 1.456 nan 8.290 nan 0.000 0.485 45 A N -0.357 122.555 122.820 0.154 0.000 2.401 45 A HA 0.766 5.085 4.320 -0.003 0.000 0.310 45 A C -0.425 177.257 177.584 0.164 0.000 1.075 45 A CA -0.646 51.502 52.037 0.184 0.000 0.746 45 A CB 1.296 20.355 19.000 0.099 0.000 1.277 45 A HN 0.780 nan 8.150 nan 0.000 0.425 46 L N 2.981 124.316 121.223 0.186 0.000 2.454 46 L HA 0.065 4.403 4.340 -0.003 0.000 0.284 46 L C 0.840 177.783 176.870 0.123 0.000 1.139 46 L CA 0.065 54.995 54.840 0.150 0.000 0.911 46 L CB -0.106 42.038 42.059 0.142 0.000 1.262 46 L HN 1.023 nan 8.230 nan 0.000 0.453 47 Y N 4.013 124.323 120.300 0.016 0.000 2.220 47 Y HA 0.078 4.626 4.550 -0.003 0.000 0.291 47 Y C 1.103 177.002 175.900 -0.002 0.000 1.129 47 Y CA 1.006 59.100 58.100 -0.011 0.000 1.161 47 Y CB 0.450 38.902 38.460 -0.013 0.000 0.997 47 Y HN 0.556 nan 8.280 nan 0.000 0.522 48 A N -0.470 122.396 122.820 0.077 0.000 2.435 48 A HA 0.326 4.644 4.320 -0.003 0.000 0.296 48 A C 0.504 178.116 177.584 0.048 0.000 1.147 48 A CA -0.550 51.492 52.037 0.008 0.000 0.775 48 A CB 1.113 20.146 19.000 0.055 0.000 1.340 48 A HN 0.323 nan 8.150 nan 0.000 0.427 49 Q N -0.152 119.666 119.800 0.030 0.000 2.291 49 Q HA -0.149 4.189 4.340 -0.003 0.000 0.206 49 Q C -0.041 175.988 176.000 0.048 0.000 0.976 49 Q CA 1.660 57.487 55.803 0.040 0.000 0.875 49 Q CB 0.012 28.767 28.738 0.028 0.000 0.927 49 Q HN 0.818 nan 8.270 nan 0.000 0.450 50 D N -0.930 119.501 120.400 0.052 0.000 2.538 50 D HA 0.160 4.798 4.640 -0.003 0.000 0.231 50 D C -0.133 176.208 176.300 0.068 0.000 1.229 50 D CA -0.109 53.921 54.000 0.051 0.000 0.828 50 D CB 0.079 40.902 40.800 0.039 0.000 1.035 50 D HN 0.083 nan 8.370 nan 0.000 0.495 51 I N 0.539 121.168 120.570 0.100 0.000 2.512 51 I HA 0.260 4.428 4.170 -0.003 0.000 0.287 51 I C -0.826 175.374 176.117 0.138 0.000 1.069 51 I CA -1.233 60.140 61.300 0.122 0.000 1.056 51 I CB 2.674 40.784 38.000 0.184 0.000 1.229 51 I HN -0.295 nan 8.210 nan 0.000 0.429 52 V N 6.349 126.319 119.914 0.093 0.000 2.407 52 V HA 0.313 4.431 4.120 -0.003 0.000 0.278 52 V C -0.152 175.982 176.094 0.066 0.000 1.037 52 V CA -0.629 61.725 62.300 0.090 0.000 0.900 52 V CB 1.731 33.591 31.823 0.063 0.000 0.983 52 V HN 0.420 nan 8.190 nan 0.000 0.459 53 L N 5.515 126.784 121.223 0.077 0.000 2.276 53 L HA 0.728 5.066 4.340 -0.003 0.000 0.286 53 L C 0.086 176.985 176.870 0.048 0.000 1.061 53 L CA 1.221 56.081 54.840 0.033 0.000 0.807 53 L CB 1.349 43.417 42.059 0.015 0.000 1.177 53 L HN 0.854 nan 8.230 nan 0.000 0.429 54 T N 3.219 117.790 114.554 0.029 0.000 2.618 54 T HA 0.826 5.174 4.350 -0.003 0.000 0.286 54 T C -1.052 173.628 174.700 -0.035 0.000 1.027 54 T CA -0.086 62.014 62.100 -0.001 0.000 1.063 54 T CB 1.119 69.969 68.868 -0.030 0.000 1.440 54 T HN 0.855 nan 8.240 nan 0.000 0.505 55 A N 0.490 123.233 122.820 -0.127 0.000 2.327 55 A HA 0.702 5.020 4.320 -0.003 0.000 0.283 55 A C 1.557 178.915 177.584 -0.376 0.000 1.127 55 A CA 0.272 52.179 52.037 -0.216 0.000 0.810 55 A CB 0.146 18.950 19.000 -0.327 0.000 1.066 55 A HN 1.187 nan 8.150 nan 0.000 0.492 56 A N 1.163 123.652 122.820 -0.552 0.000 1.948 56 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 56 A C 1.769 178.857 177.584 -0.826 0.000 1.177 56 A CA 1.944 53.390 52.037 -0.985 0.000 0.636 56 A CB -1.022 16.774 19.000 -2.006 0.000 0.815 56 A HN 1.103 nan 8.150 nan 0.000 0.449 57 H N -2.306 116.473 119.070 -0.484 0.000 2.555 57 H HA 0.025 4.579 4.556 -0.004 0.000 0.269 57 H C 1.440 176.731 175.328 -0.062 0.000 0.988 57 H CA 1.100 57.102 56.048 -0.076 0.000 1.178 57 H CB -0.621 29.237 29.762 0.160 0.000 1.373 57 H HN 0.416 nan 8.280 nan 0.000 0.588 58 c N 1.660 120.008 118.600 -0.420 0.000 2.562 58 c HA 0.181 4.749 4.570 -0.003 0.000 0.266 58 c C 1.666 175.670 174.090 -0.143 0.000 1.382 58 c CA 0.177 56.352 56.329 -0.258 0.000 1.742 58 c CB -0.864 41.480 42.510 -0.277 0.000 1.812 58 c HN 0.572 nan 8.230 nan 0.000 0.559 59 V N -2.099 117.721 119.914 -0.157 0.000 3.344 59 V HA 0.578 4.696 4.120 -0.003 0.000 0.301 59 V C -0.440 175.612 176.094 -0.071 0.000 1.286 59 V CA -1.013 61.219 62.300 -0.112 0.000 1.028 59 V CB -0.233 31.507 31.823 -0.137 0.000 1.223 59 V HN 0.056 nan 8.190 nan 0.000 0.478 60 N N 3.039 121.733 118.700 -0.009 0.000 2.098 60 N HA -0.002 4.736 4.740 -0.003 0.000 0.268 60 N C -0.427 175.076 175.510 -0.011 0.000 1.238 60 N CA 1.154 54.200 53.050 -0.007 0.000 0.822 60 N CB -0.751 37.733 38.487 -0.004 0.000 1.063 60 N HN 0.899 nan 8.380 nan 0.000 0.471 61 N N -0.162 118.531 118.700 -0.011 0.000 2.905 61 N HA 0.047 4.785 4.740 -0.003 0.000 0.255 61 N C -0.732 174.770 175.510 -0.012 0.000 1.199 61 N CA -0.370 52.672 53.050 -0.014 0.000 0.911 61 N CB 0.490 38.965 38.487 -0.019 0.000 1.550 61 N HN 0.464 nan 8.380 nan 0.000 0.599 62 T N -1.047 113.500 114.554 -0.012 0.000 3.176 62 T HA 0.128 4.476 4.350 -0.003 0.000 0.263 62 T C 1.116 175.808 174.700 -0.015 0.000 1.021 62 T CA 0.445 62.538 62.100 -0.011 0.000 0.905 62 T CB -0.270 68.593 68.868 -0.009 0.000 1.057 62 T HN 0.302 nan 8.240 nan 0.000 0.558 63 S N 0.502 116.192 115.700 -0.017 0.000 2.517 63 S HA 0.367 4.835 4.470 -0.003 0.000 0.214 63 S C 0.460 175.046 174.600 -0.024 0.000 0.991 63 S CA -0.618 57.571 58.200 -0.019 0.000 0.906 63 S CB -0.495 62.694 63.200 -0.019 0.000 0.789 63 S HN 0.570 nan 8.310 nan 0.000 0.513 64 I N 2.389 122.944 120.570 -0.025 0.000 2.396 64 I HA 0.300 4.468 4.170 -0.003 0.000 0.292 64 I C -0.310 175.788 176.117 -0.032 0.000 0.999 64 I CA -0.278 61.003 61.300 -0.031 0.000 1.310 64 I CB 1.694 39.675 38.000 -0.031 0.000 1.404 64 I HN -0.012 nan 8.210 nan 0.000 0.496 65 T N 5.491 120.020 114.554 -0.041 0.000 2.771 65 T HA 0.583 4.931 4.350 -0.003 0.000 0.281 65 T C -0.139 174.526 174.700 -0.058 0.000 0.982 65 T CA -0.515 61.557 62.100 -0.047 0.000 0.978 65 T CB 1.339 70.175 68.868 -0.054 0.000 0.930 65 T HN 0.665 nan 8.240 nan 0.000 0.447 66 A N 3.081 125.872 122.820 -0.048 0.000 2.292 66 A HA 0.661 4.979 4.320 -0.003 0.000 0.319 66 A C 0.271 177.814 177.584 -0.068 0.000 1.206 66 A CA -0.639 51.368 52.037 -0.051 0.000 0.835 66 A CB 0.462 19.451 19.000 -0.019 0.000 1.164 66 A HN 0.694 nan 8.150 nan 0.000 0.505 67 T N 2.272 116.758 114.554 -0.112 0.000 2.772 67 T HA 0.613 4.961 4.350 -0.003 0.000 0.288 67 T C 0.462 175.107 174.700 -0.092 0.000 0.994 67 T CA 0.074 62.096 62.100 -0.130 0.000 0.951 67 T CB 1.296 70.030 68.868 -0.223 0.000 0.933 67 T HN 0.979 nan 8.240 nan 0.000 0.447 68 G N 0.214 108.996 108.800 -0.031 0.000 2.644 68 G HA2 0.607 4.565 3.960 -0.003 0.000 0.307 68 G HA3 0.607 4.565 3.960 -0.003 0.000 0.307 68 G C 0.765 175.683 174.900 0.029 0.000 1.250 68 G CA -0.246 44.867 45.100 0.022 0.000 0.996 68 G HN 1.060 nan 8.290 nan 0.000 0.489 69 G N -2.307 106.524 108.800 0.051 0.000 2.225 69 G HA2 0.044 4.002 3.960 -0.003 0.000 0.254 69 G HA3 0.044 4.002 3.960 -0.003 0.000 0.254 69 G C 0.360 175.293 174.900 0.054 0.000 0.988 69 G CA 0.988 46.112 45.100 0.041 0.000 0.625 69 G HN 2.202 nan 8.290 nan 0.000 0.527 70 V N -2.085 117.885 119.914 0.093 0.000 2.971 70 V HA 0.783 4.901 4.120 -0.003 0.000 0.309 70 V C 1.288 177.528 176.094 0.243 0.000 1.130 70 V CA -0.011 62.359 62.300 0.117 0.000 0.964 70 V CB 1.314 33.182 31.823 0.075 0.000 1.029 70 V HN 1.290 nan 8.190 nan 0.000 0.427 71 V N -1.535 118.511 119.914 0.220 0.000 2.788 71 V HA 0.148 4.266 4.120 -0.003 0.000 0.251 71 V C 0.818 177.154 176.094 0.404 0.000 1.068 71 V CA 1.682 64.169 62.300 0.313 0.000 1.090 71 V CB -0.439 31.487 31.823 0.172 0.000 0.710 71 V HN 0.980 nan 8.190 nan 0.000 0.467 72 D N 0.953 121.491 120.400 0.230 0.000 2.359 72 D HA 0.362 5.000 4.640 -0.003 0.000 0.230 72 D C 0.162 176.436 176.300 -0.043 0.000 1.118 72 D CA -0.338 53.673 54.000 0.017 0.000 0.844 72 D CB 0.638 41.460 40.800 0.037 0.000 1.059 72 D HN 0.364 nan 8.370 nan 0.000 0.493 76 S N 1.809 117.481 115.700 -0.046 0.000 2.562 76 S HA 0.328 4.796 4.470 -0.003 0.000 0.281 76 S C 0.713 175.303 174.600 -0.015 0.000 1.333 76 S CA 0.446 58.639 58.200 -0.011 0.000 1.052 76 S CB 0.664 63.871 63.200 0.012 0.000 0.884 76 S HN 0.337 nan 8.310 nan 0.000 0.506 80 A N 2.407 125.222 122.820 -0.008 0.000 2.520 80 A HA 0.514 4.832 4.320 -0.003 0.000 0.235 80 A C 0.413 177.986 177.584 -0.018 0.000 1.065 80 A CA 0.234 52.261 52.037 -0.018 0.000 0.764 80 A CB 0.008 18.983 19.000 -0.043 0.000 1.002 80 A HN 0.987 nan 8.150 nan 0.000 0.502 81 V N -0.082 119.822 119.914 -0.016 0.000 2.417 81 V HA 0.669 4.787 4.120 -0.003 0.000 0.291 81 V C -0.411 175.666 176.094 -0.027 0.000 1.024 81 V CA -0.890 61.401 62.300 -0.015 0.000 0.861 81 V CB 1.208 33.029 31.823 -0.004 0.000 0.985 81 V HN 0.757 nan 8.190 nan 0.000 0.436 82 K N 4.073 124.455 120.400 -0.030 0.000 2.394 82 K HA 0.769 5.087 4.320 -0.003 0.000 0.260 82 K C -0.901 175.683 176.600 -0.027 0.000 0.967 82 K CA -0.643 55.620 56.287 -0.039 0.000 0.855 82 K CB 2.198 34.670 32.500 -0.047 0.000 1.101 82 K HN 0.927 nan 8.250 nan 0.000 0.433 83 V N -0.056 119.844 119.914 -0.025 0.000 2.789 83 V HA 0.560 4.678 4.120 -0.003 0.000 0.311 83 V C -0.432 175.652 176.094 -0.017 0.000 1.073 83 V CA -1.266 61.025 62.300 -0.015 0.000 0.921 83 V CB 1.869 33.689 31.823 -0.005 0.000 1.009 83 V HN 0.672 nan 8.190 nan 0.000 0.426 84 R N 1.906 122.397 120.500 -0.014 0.000 2.531 84 R HA 0.583 4.921 4.340 -0.003 0.000 0.273 84 R C 0.659 176.953 176.300 -0.009 0.000 1.070 84 R CA 0.142 56.234 56.100 -0.015 0.000 1.112 84 R CB 1.481 31.773 30.300 -0.013 0.000 1.049 84 R HN 1.101 nan 8.270 nan 0.000 0.508 85 S N -0.239 115.455 115.700 -0.011 0.000 2.600 85 S HA 0.071 4.539 4.470 -0.003 0.000 0.265 85 S C 1.029 175.626 174.600 -0.005 0.000 1.325 85 S CA -0.086 58.110 58.200 -0.007 0.000 1.002 85 S CB 1.538 64.731 63.200 -0.012 0.000 0.921 85 S HN 0.782 nan 8.310 nan 0.000 0.554 86 T N -2.969 111.585 114.554 -0.001 0.000 2.989 86 T HA 0.322 4.670 4.350 -0.003 0.000 0.250 86 T C 0.140 174.840 174.700 -0.002 0.000 0.981 86 T CA -0.019 62.081 62.100 -0.000 0.000 0.980 86 T CB -0.330 68.540 68.868 0.004 0.000 1.133 86 T HN 0.971 nan 8.240 nan 0.000 0.489 87 K N 0.594 120.993 120.400 -0.001 0.000 2.597 87 K HA 0.643 4.961 4.320 -0.003 0.000 0.282 87 K C -1.743 174.852 176.600 -0.008 0.000 0.975 87 K CA -1.030 55.255 56.287 -0.004 0.000 0.867 87 K CB 2.189 34.690 32.500 0.001 0.000 1.465 87 K HN 0.185 nan 8.250 nan 0.000 0.417 88 V N -1.330 118.573 119.914 -0.018 0.000 2.789 88 V HA 0.709 4.827 4.120 -0.003 0.000 0.311 88 V C -1.109 174.962 176.094 -0.039 0.000 1.073 88 V CA -0.973 61.308 62.300 -0.032 0.000 0.921 88 V CB 1.698 33.490 31.823 -0.051 0.000 1.009 88 V HN 0.827 nan 8.190 nan 0.000 0.426 89 L N 3.219 124.414 121.223 -0.045 0.000 2.372 89 L HA 0.562 4.900 4.340 -0.003 0.000 0.273 89 L C -0.199 176.567 176.870 -0.174 0.000 0.989 89 L CA -0.209 54.593 54.840 -0.062 0.000 0.841 89 L CB 1.481 43.548 42.059 0.013 0.000 1.225 89 L HN 0.993 nan 8.230 nan 0.000 0.414 90 Q N 3.546 123.196 119.800 -0.251 0.000 2.243 90 Q HA 0.547 4.885 4.340 -0.003 0.000 0.252 90 Q C -0.038 175.579 176.000 -0.640 0.000 0.909 90 Q CA -0.589 54.953 55.803 -0.434 0.000 0.922 90 Q CB 1.789 30.339 28.738 -0.314 0.000 1.215 90 Q HN 0.807 nan 8.270 nan 0.000 0.427 91 A N 5.744 127.853 122.820 -1.186 0.000 2.583 91 A HA 0.114 4.432 4.320 -0.003 0.000 0.249 91 A C -2.194 175.085 177.584 -0.508 0.000 1.035 91 A CA -0.682 50.492 52.037 -1.438 0.000 0.777 91 A CB -0.526 17.412 19.000 -1.769 0.000 0.942 91 A HN 0.540 nan 8.150 nan 0.000 0.516 92 P HA 0.251 nan 4.420 nan 0.000 0.264 92 P C 1.147 178.435 177.300 -0.019 0.000 1.193 92 P CA 1.776 64.834 63.100 -0.071 0.000 0.763 92 P CB 0.659 32.372 31.700 0.020 0.000 0.810 93 G N 2.464 111.266 108.800 0.003 0.000 2.195 93 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.246 93 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.246 93 G C 0.147 175.066 174.900 0.031 0.000 0.984 93 G CA -0.421 44.691 45.100 0.021 0.000 0.633 93 G HN 0.550 nan 8.290 nan 0.000 0.525 94 F N 2.052 121.927 119.950 -0.126 0.000 2.629 94 F HA 0.466 4.990 4.527 -0.005 0.000 0.377 94 F C 1.270 177.041 175.800 -0.049 0.000 1.101 94 F CA 1.907 59.836 58.000 -0.119 0.000 1.301 94 F CB 1.056 39.932 39.000 -0.207 0.000 1.062 94 F HN -0.021 nan 8.300 nan 0.000 0.583 95 T N 4.044 118.083 114.554 -0.859 0.000 3.280 95 T HA 0.240 4.588 4.350 -0.003 0.000 0.256 95 T C -0.906 173.282 174.700 -0.854 0.000 0.995 95 T CA 0.102 61.849 62.100 -0.587 0.000 1.144 95 T CB 0.335 69.120 68.868 -0.138 0.000 1.140 95 T HN 0.576 nan 8.240 nan 0.000 0.423 96 K N 0.585 120.462 120.400 -0.871 0.000 2.625 96 K HA 0.529 4.847 4.320 -0.003 0.000 0.284 96 K C -0.284 176.091 176.600 -0.375 0.000 0.984 96 K CA -0.697 55.192 56.287 -0.664 0.000 0.865 96 K CB 1.256 33.470 32.500 -0.477 0.000 1.468 96 K HN -0.232 nan 8.250 nan 0.000 0.407 97 E N 0.429 120.497 120.200 -0.219 0.000 2.035 97 E HA -0.187 4.161 4.350 -0.003 0.000 0.204 97 E C 1.031 177.433 176.600 -0.329 0.000 1.025 97 E CA 2.513 58.852 56.400 -0.101 0.000 0.835 97 E CB -0.455 29.104 29.700 -0.235 0.000 0.764 97 E HN 0.684 nan 8.360 nan 0.000 0.457 98 T N 0.071 114.078 114.554 -0.911 0.000 3.093 98 T HA -0.155 4.193 4.350 -0.003 0.000 0.270 98 T C 0.414 175.049 174.700 -0.107 0.000 1.170 98 T CA 0.878 62.403 62.100 -0.958 0.000 1.072 98 T CB -0.232 67.964 68.868 -1.120 0.000 0.863 98 T HN 0.164 nan 8.240 nan 0.000 0.562 99 Y N 0.358 120.535 120.300 -0.205 0.000 2.445 99 Y HA 0.446 4.996 4.550 -0.001 0.000 0.247 99 Y C 1.528 177.434 175.900 0.010 0.000 1.129 99 Y CA -0.364 57.674 58.100 -0.104 0.000 1.251 99 Y CB 0.216 38.562 38.460 -0.190 0.000 1.176 99 Y HN 0.307 nan 8.280 nan 0.000 0.522 100 G N 0.863 109.809 108.800 0.243 0.000 2.655 100 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.680 100 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.680 100 G C -0.156 174.925 174.900 0.302 0.000 1.302 100 G CA -0.491 44.791 45.100 0.303 0.000 0.872 100 G HN 0.081 nan 8.290 nan 0.000 0.540 101 K N -1.241 119.333 120.400 0.291 0.000 3.096 101 K HA -0.197 4.122 4.320 -0.003 0.000 0.266 101 K C -0.188 176.353 176.600 -0.099 0.000 1.043 101 K CA 1.122 57.387 56.287 -0.037 0.000 0.758 101 K CB -0.828 31.708 32.500 0.060 0.000 1.260 101 K HN 0.710 nan 8.250 nan 0.000 0.481 102 D N 1.619 122.048 120.400 0.048 0.000 2.619 102 D HA 0.088 4.726 4.640 -0.003 0.000 0.224 102 D C -0.179 176.074 176.300 -0.079 0.000 1.133 102 D CA -0.179 53.837 54.000 0.027 0.000 1.017 102 D CB 0.077 41.054 40.800 0.295 0.000 1.077 102 D HN 0.341 nan 8.370 nan 0.000 0.503 103 W N 1.286 122.362 121.300 -0.374 0.000 3.083 103 W HA 0.768 5.427 4.660 -0.001 0.000 0.333 103 W C -1.775 174.544 176.519 -0.334 0.000 1.217 103 W CA -1.382 55.769 57.345 -0.323 0.000 1.170 103 W CB 0.667 29.934 29.460 -0.321 0.000 1.437 103 W HN 0.131 nan 8.180 nan 0.000 0.557 104 A N 2.383 125.222 122.820 0.031 0.000 2.612 104 A HA 0.787 5.105 4.320 -0.003 0.000 0.293 104 A C -2.129 175.517 177.584 0.104 0.000 1.075 104 A CA -0.995 50.996 52.037 -0.077 0.000 0.680 104 A CB 1.739 20.591 19.000 -0.246 0.000 1.279 104 A HN 0.674 nan 8.150 nan 0.000 0.411 105 L N 1.098 122.369 121.223 0.081 0.000 2.346 105 L HA 0.644 4.982 4.340 -0.003 0.000 0.274 105 L C -0.953 175.922 176.870 0.008 0.000 1.007 105 L CA -0.537 54.330 54.840 0.045 0.000 0.818 105 L CB 1.864 43.952 42.059 0.048 0.000 1.284 105 L HN 0.603 nan 8.230 nan 0.000 0.424 106 I N 2.537 123.113 120.570 0.010 0.000 2.410 106 I HA 0.278 4.446 4.170 -0.003 0.000 0.286 106 I C -0.275 175.856 176.117 0.022 0.000 1.009 106 I CA -0.775 60.528 61.300 0.005 0.000 1.111 106 I CB 1.836 39.834 38.000 -0.004 0.000 1.262 106 I HN 0.413 nan 8.210 nan 0.000 0.443 107 K N 7.086 127.498 120.400 0.021 0.000 2.322 107 K HA 0.491 4.809 4.320 -0.003 0.000 0.283 107 K C -1.053 175.560 176.600 0.021 0.000 1.042 107 K CA 0.032 56.336 56.287 0.028 0.000 0.958 107 K CB 0.593 33.108 32.500 0.025 0.000 0.984 107 K HN 0.521 nan 8.250 nan 0.000 0.473 108 L N 3.817 125.056 121.223 0.026 0.000 2.343 108 L HA 0.408 4.746 4.340 -0.003 0.000 0.275 108 L C 1.203 178.082 176.870 0.015 0.000 1.056 108 L CA -0.655 54.196 54.840 0.018 0.000 0.804 108 L CB 1.664 43.736 42.059 0.022 0.000 1.203 108 L HN 0.876 nan 8.230 nan 0.000 0.440 109 A N 2.006 124.831 122.820 0.009 0.000 1.969 109 A HA -0.055 4.263 4.320 -0.003 0.000 0.218 109 A C 0.628 178.217 177.584 0.009 0.000 1.169 109 A CA 1.271 53.312 52.037 0.007 0.000 0.635 109 A CB -0.082 18.919 19.000 0.002 0.000 0.810 109 A HN 0.768 nan 8.150 nan 0.000 0.445 110 Q N -1.476 118.330 119.800 0.010 0.000 2.421 110 Q HA 0.487 4.825 4.340 -0.003 0.000 0.280 110 Q C -2.950 173.059 176.000 0.015 0.000 1.085 110 Q CA -2.093 53.717 55.803 0.011 0.000 0.807 110 Q CB 2.286 31.028 28.738 0.007 0.000 1.405 110 Q HN 0.062 nan 8.270 nan 0.000 0.419 111 P HA 0.209 nan 4.420 nan 0.000 0.274 111 P C -0.708 176.605 177.300 0.021 0.000 1.231 111 P CA -0.091 63.022 63.100 0.022 0.000 0.790 111 P CB 0.711 32.423 31.700 0.021 0.000 0.951 112 I N 2.186 122.773 120.570 0.027 0.000 2.315 112 I HA 0.218 4.386 4.170 -0.003 0.000 0.291 112 I C 1.066 177.201 176.117 0.031 0.000 1.006 112 I CA -0.486 60.831 61.300 0.028 0.000 1.265 112 I CB 0.609 38.630 38.000 0.036 0.000 1.387 112 I HN 0.324 nan 8.210 nan 0.000 0.475 119 P HA 0.053 nan 4.420 nan 0.000 0.266 119 P C -0.148 177.235 177.300 0.140 0.000 1.195 119 P CA 0.303 63.464 63.100 0.101 0.000 0.768 119 P CB 0.364 32.143 31.700 0.132 0.000 0.838 120 T N 0.239 114.842 114.554 0.082 0.000 2.874 120 T HA 0.459 4.807 4.350 -0.003 0.000 0.281 120 T C -0.233 174.465 174.700 -0.004 0.000 0.994 120 T CA -0.794 61.334 62.100 0.046 0.000 1.015 120 T CB 0.548 69.390 68.868 -0.042 0.000 1.028 120 T HN 0.173 nan 8.240 nan 0.000 0.523 121 L N 1.530 122.677 121.223 -0.126 0.000 2.280 121 L HA 0.474 4.812 4.340 -0.003 0.000 0.287 121 L C 0.241 176.971 176.870 -0.234 0.000 1.023 121 L CA -0.636 53.985 54.840 -0.365 0.000 0.819 121 L CB 0.785 42.359 42.059 -0.808 0.000 1.212 121 L HN 0.823 nan 8.230 nan 0.000 0.420 122 K N 5.642 125.932 120.400 -0.183 0.000 2.382 122 K HA 0.311 4.629 4.320 -0.003 0.000 0.275 122 K C -0.296 176.250 176.600 -0.090 0.000 1.009 122 K CA -0.337 55.871 56.287 -0.132 0.000 0.970 122 K CB 0.483 32.928 32.500 -0.091 0.000 0.934 122 K HN 0.772 nan 8.250 nan 0.000 0.479 123 I N 0.442 120.996 120.570 -0.026 0.000 2.577 123 I HA 0.474 4.642 4.170 -0.003 0.000 0.305 123 I C -0.207 175.932 176.117 0.037 0.000 0.986 123 I CA -0.997 60.317 61.300 0.023 0.000 1.189 123 I CB 1.816 39.872 38.000 0.094 0.000 1.355 123 I HN 0.607 nan 8.210 nan 0.000 0.476 124 A N 3.926 126.778 122.820 0.054 0.000 2.488 124 A HA 0.499 4.817 4.320 -0.003 0.000 0.249 124 A C 0.489 178.107 177.584 0.057 0.000 1.083 124 A CA 0.280 52.374 52.037 0.095 0.000 0.768 124 A CB -0.346 18.729 19.000 0.125 0.000 1.017 124 A HN 0.920 nan 8.150 nan 0.000 0.496 129 T N -1.390 113.110 114.554 -0.090 0.000 3.169 129 T HA 0.427 4.775 4.350 -0.003 0.000 0.250 129 T C 2.150 176.748 174.700 -0.170 0.000 1.111 129 T CA 0.755 62.797 62.100 -0.096 0.000 1.010 129 T CB -0.503 68.318 68.868 -0.079 0.000 0.984 129 T HN 1.083 nan 8.240 nan 0.000 0.537 130 A N 1.045 123.681 122.820 -0.307 0.000 1.978 130 A HA -0.015 4.303 4.320 -0.003 0.000 0.220 130 A C 1.426 178.663 177.584 -0.578 0.000 1.170 130 A CA 0.998 52.710 52.037 -0.543 0.000 0.636 130 A CB -0.798 17.673 19.000 -0.882 0.000 0.810 130 A HN 0.671 nan 8.150 nan 0.000 0.448 131 Y N -0.726 119.563 120.300 -0.018 0.000 2.555 131 Y HA 0.232 4.780 4.550 -0.003 0.000 0.259 131 Y C 0.353 176.282 175.900 0.048 0.000 1.179 131 Y CA -0.964 57.148 58.100 0.020 0.000 1.230 131 Y CB -0.137 38.356 38.460 0.055 0.000 1.146 131 Y HN 0.183 nan 8.280 nan 0.000 0.526 132 N N 2.850 121.566 118.700 0.027 0.000 3.259 132 N HA 0.066 4.804 4.740 -0.003 0.000 0.308 132 N C -0.121 175.154 175.510 -0.391 0.000 1.334 132 N CA 0.051 53.081 53.050 -0.033 0.000 1.202 132 N CB -0.150 38.300 38.487 -0.061 0.000 1.485 132 N HN 0.434 nan 8.380 nan 0.000 0.549 133 Q N -1.821 117.824 119.800 -0.259 0.000 2.874 133 Q HA 0.485 4.823 4.340 -0.003 0.000 0.303 133 Q C 0.063 175.814 176.000 -0.415 0.000 0.876 133 Q CA -0.442 54.944 55.803 -0.694 0.000 0.765 133 Q CB 0.497 28.811 28.738 -0.706 0.000 1.478 133 Q HN 0.186 nan 8.270 nan 0.000 0.434 134 G N 0.125 108.682 108.800 -0.404 0.000 2.508 134 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.220 134 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.220 134 G C -1.068 173.456 174.900 -0.627 0.000 1.287 134 G CA -0.195 44.681 45.100 -0.375 0.000 0.916 134 G HN 0.922 nan 8.290 nan 0.000 0.574 135 T N 1.509 115.772 114.554 -0.484 0.000 2.758 135 T HA 0.652 5.000 4.350 -0.003 0.000 0.285 135 T C -0.560 173.911 174.700 -0.382 0.000 0.981 135 T CA -0.026 61.822 62.100 -0.420 0.000 0.965 135 T CB 0.721 69.488 68.868 -0.169 0.000 0.927 135 T HN 0.488 nan 8.240 nan 0.000 0.448 136 F N 1.226 121.121 119.950 -0.092 0.000 2.450 136 F HA 0.601 5.126 4.527 -0.003 0.000 0.328 136 F C 1.085 176.697 175.800 -0.313 0.000 1.068 136 F CA -1.080 56.796 58.000 -0.207 0.000 1.007 136 F CB 1.097 39.935 39.000 -0.269 0.000 1.251 136 F HN 0.294 nan 8.300 nan 0.000 0.492 137 T N 1.993 116.316 114.554 -0.384 0.000 2.855 137 T HA 0.656 5.004 4.350 -0.003 0.000 0.281 137 T C -0.700 173.417 174.700 -0.972 0.000 1.007 137 T CA -0.665 61.009 62.100 -0.710 0.000 1.009 137 T CB 1.532 69.810 68.868 -0.983 0.000 0.983 137 T HN 0.548 nan 8.240 nan 0.000 0.455 138 V N -0.551 119.031 119.914 -0.553 0.000 3.001 138 V HA 1.073 5.191 4.120 -0.003 0.000 0.314 138 V C -0.666 175.298 176.094 -0.218 0.000 1.099 138 V CA -1.301 60.799 62.300 -0.333 0.000 0.989 138 V CB 1.437 33.197 31.823 -0.106 0.000 1.040 138 V HN 1.181 nan 8.190 nan 0.000 0.434 139 A N 1.028 123.792 122.820 -0.093 0.000 2.574 139 A HA 1.067 5.385 4.320 -0.003 0.000 0.297 139 A C -0.170 177.354 177.584 -0.099 0.000 1.062 139 A CA -0.022 51.957 52.037 -0.098 0.000 0.686 139 A CB 1.593 20.527 19.000 -0.110 0.000 1.285 139 A HN 2.495 nan 8.150 nan 0.000 0.403 140 G N -0.621 108.059 108.800 -0.200 0.000 2.349 140 G HA2 0.445 4.403 3.960 -0.003 0.000 0.294 140 G HA3 0.445 4.403 3.960 -0.003 0.000 0.294 140 G C -0.844 173.931 174.900 -0.208 0.000 1.380 140 G CA -0.449 44.557 45.100 -0.157 0.000 0.811 140 G HN 0.773 nan 8.290 nan 0.000 0.519 141 W N 1.037 122.371 121.300 0.058 0.000 3.102 141 W HA 0.369 5.027 4.660 -0.004 0.000 0.401 141 W C 1.059 177.604 176.519 0.042 0.000 1.070 141 W CA -0.132 57.242 57.345 0.048 0.000 1.921 141 W CB 0.865 30.342 29.460 0.028 0.000 1.118 141 W HN 0.781 nan 8.180 nan 0.000 0.647 142 G N 0.873 109.802 108.800 0.215 0.000 2.553 142 G HA2 0.402 4.361 3.960 -0.003 0.000 0.278 142 G HA3 0.402 4.361 3.960 -0.003 0.000 0.278 142 G C -0.004 174.964 174.900 0.114 0.000 1.349 142 G CA -0.401 44.788 45.100 0.149 0.000 1.037 142 G HN 0.046 nan 8.290 nan 0.000 0.508 143 A N -0.345 122.528 122.820 0.088 0.000 2.425 143 A HA 0.303 4.621 4.320 -0.003 0.000 0.242 143 A C 1.238 178.859 177.584 0.062 0.000 1.077 143 A CA 0.260 52.340 52.037 0.072 0.000 0.781 143 A CB 0.184 19.219 19.000 0.058 0.000 1.020 143 A HN 0.808 nan 8.150 nan 0.000 0.494 144 N N 0.283 119.018 118.700 0.057 0.000 2.336 144 N HA 0.057 4.795 4.740 -0.003 0.000 0.189 144 N C 0.075 175.608 175.510 0.038 0.000 1.113 144 N CA 0.252 53.330 53.050 0.047 0.000 0.858 144 N CB -0.013 38.504 38.487 0.049 0.000 0.970 144 N HN 0.768 nan 8.380 nan 0.000 0.471 145 R N -1.977 118.545 120.500 0.037 0.000 2.687 145 R HA 0.311 4.649 4.340 -0.003 0.000 0.265 145 R C -1.043 175.275 176.300 0.030 0.000 1.048 145 R CA -0.794 55.324 56.100 0.030 0.000 0.884 145 R CB 0.982 31.299 30.300 0.027 0.000 1.258 145 R HN -0.080 nan 8.270 nan 0.000 0.469 149 G N 0.692 109.512 108.800 0.033 0.000 2.588 149 G HA2 0.472 4.430 3.960 -0.003 0.000 0.281 149 G HA3 0.472 4.430 3.960 -0.003 0.000 0.281 149 G C 0.219 175.144 174.900 0.041 0.000 1.236 149 G CA 0.212 45.334 45.100 0.036 0.000 0.969 149 G HN 0.309 nan 8.290 nan 0.000 0.504 150 S N 0.038 115.764 115.700 0.044 0.000 2.603 150 S HA 0.223 4.691 4.470 -0.003 0.000 0.268 150 S C 0.343 174.981 174.600 0.063 0.000 1.317 150 S CA -0.576 57.652 58.200 0.047 0.000 1.012 150 S CB 1.040 64.266 63.200 0.044 0.000 0.926 150 S HN 0.528 nan 8.310 nan 0.000 0.539 151 Q N 1.568 121.407 119.800 0.065 0.000 2.454 151 Q HA 0.183 4.521 4.340 -0.003 0.000 0.247 151 Q C -0.115 175.949 176.000 0.108 0.000 1.028 151 Q CA 0.092 55.949 55.803 0.091 0.000 0.910 151 Q CB 0.262 29.045 28.738 0.075 0.000 1.276 151 Q HN 0.516 nan 8.270 nan 0.000 0.489 152 Q N 0.993 120.894 119.800 0.168 0.000 2.235 152 Q HA 0.240 4.578 4.340 -0.003 0.000 0.256 152 Q C 0.768 176.904 176.000 0.226 0.000 0.951 152 Q CA -0.266 55.656 55.803 0.199 0.000 0.890 152 Q CB 1.670 30.545 28.738 0.228 0.000 1.279 152 Q HN 0.622 nan 8.270 nan 0.000 0.444 153 R N 1.313 121.892 120.500 0.131 0.000 2.073 153 R HA -0.020 4.318 4.340 -0.003 0.000 0.229 153 R C -0.247 176.044 176.300 -0.015 0.000 1.120 153 R CA 1.119 57.184 56.100 -0.058 0.000 0.967 153 R CB 0.363 30.495 30.300 -0.280 0.000 0.862 153 R HN 0.455 nan 8.270 nan 0.000 0.436 154 Y N 0.558 121.022 120.300 0.274 0.000 2.341 154 Y HA 0.250 4.799 4.550 -0.003 0.000 0.337 154 Y C -0.294 175.635 175.900 0.047 0.000 1.014 154 Y CA -1.338 56.891 58.100 0.215 0.000 1.111 154 Y CB 1.413 39.931 38.460 0.095 0.000 1.194 154 Y HN -0.040 nan 8.280 nan 0.000 0.462 155 L N 4.738 125.939 121.223 -0.036 0.000 2.559 155 L HA 0.126 4.464 4.340 -0.003 0.000 0.274 155 L C -0.921 175.800 176.870 -0.249 0.000 1.205 155 L CA 0.605 55.044 54.840 -0.669 0.000 0.907 155 L CB -0.255 41.380 42.059 -0.707 0.000 1.153 155 L HN 0.528 nan 8.230 nan 0.000 0.490 156 L N 5.765 126.846 121.223 -0.237 0.000 2.330 156 L HA 0.628 4.966 4.340 -0.003 0.000 0.271 156 L C -0.286 176.542 176.870 -0.070 0.000 1.013 156 L CA -0.938 53.852 54.840 -0.084 0.000 0.816 156 L CB 1.665 43.706 42.059 -0.031 0.000 1.287 156 L HN 0.682 nan 8.230 nan 0.000 0.435 157 K N 1.180 121.579 120.400 -0.001 0.000 2.443 157 K HA 0.976 5.294 4.320 -0.003 0.000 0.251 157 K C -1.530 175.076 176.600 0.010 0.000 0.972 157 K CA -0.835 55.467 56.287 0.025 0.000 0.833 157 K CB 2.715 35.319 32.500 0.173 0.000 1.317 157 K HN 0.620 nan 8.250 nan 0.000 0.441 158 A N 1.332 124.138 122.820 -0.023 0.000 2.612 158 A HA 0.454 4.772 4.320 -0.003 0.000 0.293 158 A C -1.744 175.807 177.584 -0.055 0.000 1.075 158 A CA -1.080 50.947 52.037 -0.017 0.000 0.680 158 A CB 1.399 20.397 19.000 -0.003 0.000 1.279 158 A HN 0.861 nan 8.150 nan 0.000 0.411 159 N N -0.442 118.241 118.700 -0.029 0.000 2.443 159 N HA 0.621 5.359 4.740 -0.003 0.000 0.295 159 N C -0.980 174.519 175.510 -0.018 0.000 1.076 159 N CA -0.608 52.417 53.050 -0.042 0.000 0.919 159 N CB 2.258 40.733 38.487 -0.020 0.000 1.176 159 N HN 0.725 nan 8.380 nan 0.000 0.487 160 V N -0.074 119.830 119.914 -0.017 0.000 2.686 160 V HA 0.637 4.755 4.120 -0.003 0.000 0.306 160 V C -2.733 173.358 176.094 -0.006 0.000 1.065 160 V CA -2.269 60.044 62.300 0.022 0.000 0.894 160 V CB 1.971 33.835 31.823 0.069 0.000 1.004 160 V HN 0.526 nan 8.190 nan 0.000 0.424 161 P HA 0.321 nan 4.420 nan 0.000 0.281 161 P C -0.466 176.811 177.300 -0.039 0.000 1.249 161 P CA -0.390 62.645 63.100 -0.108 0.000 0.810 161 P CB 1.130 32.788 31.700 -0.070 0.000 1.008 162 F N 3.026 122.800 119.950 -0.294 0.000 2.602 162 F HA 0.113 4.639 4.527 -0.003 0.000 0.367 162 F C -0.574 175.176 175.800 -0.084 0.000 1.126 162 F CA 0.608 58.568 58.000 -0.066 0.000 1.321 162 F CB 0.287 39.208 39.000 -0.133 0.000 1.094 162 F HN 0.022 nan 8.300 nan 0.000 0.594 163 V N 6.054 125.449 119.914 -0.866 0.000 2.531 163 V HA 0.293 4.411 4.120 -0.003 0.000 0.301 163 V C -0.349 175.016 176.094 -1.215 0.000 1.034 163 V CA -0.703 61.054 62.300 -0.904 0.000 0.865 163 V CB 1.580 32.924 31.823 -0.798 0.000 0.995 163 V HN 0.979 nan 8.190 nan 0.000 0.424 164 S N 2.304 117.470 115.700 -0.891 0.000 2.584 164 S HA 0.085 4.553 4.470 -0.003 0.000 0.270 164 S C 0.780 175.225 174.600 -0.259 0.000 1.346 164 S CA -0.263 57.632 58.200 -0.508 0.000 1.018 164 S CB 0.704 63.815 63.200 -0.147 0.000 0.899 164 S HN 0.698 nan 8.310 nan 0.000 0.542 165 D N 1.814 122.172 120.400 -0.071 0.000 2.123 165 D HA -0.102 4.536 4.640 -0.003 0.000 0.196 165 D C 2.201 178.501 176.300 -0.001 0.000 0.992 165 D CA 1.868 55.866 54.000 -0.002 0.000 0.833 165 D CB -0.855 39.983 40.800 0.064 0.000 0.954 165 D HN 0.727 nan 8.370 nan 0.000 0.455 166 A N 1.027 123.845 122.820 -0.003 0.000 1.877 166 A HA -0.023 4.296 4.320 -0.003 0.000 0.216 166 A C 2.331 179.914 177.584 -0.003 0.000 1.186 166 A CA 2.231 54.274 52.037 0.010 0.000 0.620 166 A CB -0.684 18.324 19.000 0.013 0.000 0.822 166 A HN 0.244 nan 8.150 nan 0.000 0.443 167 A N -1.436 121.352 122.820 -0.054 0.000 1.930 167 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 167 A C 2.354 179.929 177.584 -0.014 0.000 1.175 167 A CA 1.556 53.559 52.037 -0.056 0.000 0.627 167 A CB -1.287 17.622 19.000 -0.151 0.000 0.815 167 A HN 0.678 nan 8.150 nan 0.000 0.443 168 c N -0.774 117.787 118.600 -0.064 0.000 2.446 168 c HA -0.019 4.549 4.570 -0.003 0.000 0.277 168 c C 2.801 176.961 174.090 0.118 0.000 1.275 168 c CA 1.307 57.661 56.329 0.042 0.000 1.727 168 c CB -1.184 41.304 42.510 -0.036 0.000 2.010 168 c HN 0.679 nan 8.230 nan 0.000 0.486 169 R N 0.298 120.852 120.500 0.091 0.000 2.096 169 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 169 R C 2.236 178.603 176.300 0.111 0.000 1.127 169 R CA 1.862 58.033 56.100 0.118 0.000 0.968 169 R CB -0.278 30.081 30.300 0.098 0.000 0.861 169 R HN 0.519 nan 8.270 nan 0.000 0.440 170 S N 0.126 115.881 115.700 0.092 0.000 2.382 170 S HA -0.138 4.330 4.470 -0.003 0.000 0.228 170 S C 1.841 176.501 174.600 0.100 0.000 1.027 170 S CA 1.569 59.819 58.200 0.084 0.000 0.991 170 S CB -0.096 63.146 63.200 0.070 0.000 0.823 170 S HN 0.599 nan 8.310 nan 0.000 0.469 171 S N 0.256 116.041 115.700 0.142 0.000 2.489 171 S HA 0.145 4.613 4.470 -0.003 0.000 0.228 171 S C 0.846 175.515 174.600 0.115 0.000 0.995 171 S CA 0.013 58.290 58.200 0.129 0.000 0.934 171 S CB -0.066 63.251 63.200 0.194 0.000 0.771 171 S HN 0.234 nan 8.310 nan 0.000 0.522 172 S N 0.116 115.908 115.700 0.154 0.000 2.617 172 S HA 0.544 5.012 4.470 -0.003 0.000 0.283 172 S C 0.884 175.589 174.600 0.175 0.000 1.189 172 S CA -0.605 57.721 58.200 0.210 0.000 1.036 172 S CB 1.483 64.853 63.200 0.284 0.000 1.014 172 S HN 0.358 nan 8.310 nan 0.000 0.522 173 S N 2.269 118.090 115.700 0.202 0.000 2.421 173 S HA 0.261 4.729 4.470 -0.003 0.000 0.224 173 S C -0.073 174.546 174.600 0.032 0.000 1.035 173 S CA 0.438 58.669 58.200 0.051 0.000 0.953 173 S CB -0.134 63.001 63.200 -0.108 0.000 0.810 173 S HN 0.648 nan 8.310 nan 0.000 0.497 174 F N 1.086 121.097 119.950 0.102 0.000 2.497 174 F HA 0.499 5.022 4.527 -0.006 0.000 0.331 174 F C 0.312 176.160 175.800 0.080 0.000 1.060 174 F CA -1.621 56.371 58.000 -0.013 0.000 0.989 174 F CB 0.736 39.595 39.000 -0.235 0.000 1.245 174 F HN 0.013 nan 8.300 nan 0.000 0.486 175 I N 2.008 122.733 120.570 0.259 0.000 2.648 175 I HA 0.283 4.451 4.170 -0.003 0.000 0.284 175 I C -0.855 175.457 176.117 0.325 0.000 1.153 175 I CA -0.153 61.297 61.300 0.250 0.000 1.426 175 I CB 0.759 38.898 38.000 0.231 0.000 1.381 175 I HN 0.520 nan 8.210 nan 0.000 0.571 176 L N 6.027 127.425 121.223 0.293 0.000 2.693 176 L HA 0.766 5.104 4.340 -0.003 0.000 0.253 176 L C 0.840 177.845 176.870 0.226 0.000 1.155 176 L CA 0.634 55.660 54.840 0.311 0.000 1.026 176 L CB 1.420 43.635 42.059 0.260 0.000 1.817 176 L HN 0.895 nan 8.230 nan 0.000 0.556 177 A N -0.802 122.098 122.820 0.133 0.000 1.878 177 A HA 0.123 4.441 4.320 -0.003 0.000 0.201 177 A C 1.343 178.992 177.584 0.109 0.000 1.684 177 A CA 0.600 52.708 52.037 0.118 0.000 1.113 177 A CB -0.632 18.421 19.000 0.090 0.000 1.131 177 A HN 0.820 nan 8.150 nan 0.000 0.472 178 N N 0.211 118.960 118.700 0.081 0.000 2.494 178 N HA -0.038 4.700 4.740 -0.003 0.000 0.182 178 N C 0.890 176.419 175.510 0.031 0.000 1.076 178 N CA 1.396 54.467 53.050 0.035 0.000 0.908 178 N CB -0.071 38.411 38.487 -0.008 0.000 0.967 178 N HN 0.584 nan 8.380 nan 0.000 0.449 179 E N -0.760 119.523 120.200 0.139 0.000 2.489 179 E HA 0.227 4.576 4.350 -0.003 0.000 0.204 179 E C -0.224 176.594 176.600 0.364 0.000 1.006 179 E CA 0.130 56.706 56.400 0.294 0.000 0.936 179 E CB 0.381 30.355 29.700 0.457 0.000 1.002 179 E HN 0.417 nan 8.360 nan 0.000 0.488 180 M N 1.363 121.120 119.600 0.262 0.000 2.327 180 M HA 0.437 4.915 4.480 -0.003 0.000 0.298 180 M C -1.133 175.280 176.300 0.187 0.000 1.065 180 M CA -0.574 54.873 55.300 0.245 0.000 0.916 180 M CB 3.092 35.849 32.600 0.261 0.000 1.630 180 M HN -0.067 nan 8.290 nan 0.000 0.442 181 I N 2.120 122.801 120.570 0.185 0.000 2.436 181 I HA 0.535 4.703 4.170 -0.003 0.000 0.289 181 I C -1.079 175.148 176.117 0.183 0.000 1.010 181 I CA -0.343 61.072 61.300 0.191 0.000 1.098 181 I CB 0.968 39.073 38.000 0.175 0.000 1.266 181 I HN 0.778 nan 8.210 nan 0.000 0.434 182 c N 6.113 124.771 118.600 0.097 0.000 2.364 182 c HA 0.981 5.549 4.570 -0.003 0.000 0.356 182 c C 0.284 174.419 174.090 0.075 0.000 1.201 182 c CA -0.233 56.133 56.329 0.061 0.000 2.227 182 c CB 0.724 43.178 42.510 -0.094 0.000 2.387 182 c HN 0.876 nan 8.230 nan 0.000 0.546 183 A N 1.175 124.096 122.820 0.168 0.000 2.589 183 A HA 0.952 5.270 4.320 -0.003 0.000 0.296 183 A C -0.340 177.365 177.584 0.201 0.000 1.062 183 A CA 0.360 52.491 52.037 0.156 0.000 0.686 183 A CB 1.077 20.206 19.000 0.215 0.000 1.282 183 A HN 2.284 nan 8.150 nan 0.000 0.404 184 G N -0.532 108.352 108.800 0.140 0.000 2.278 184 G HA2 0.444 4.402 3.960 -0.003 0.000 0.265 184 G HA3 0.444 4.402 3.960 -0.003 0.000 0.265 184 G C 0.820 175.855 174.900 0.225 0.000 1.329 184 G CA 0.655 45.878 45.100 0.205 0.000 1.017 184 G HN 2.149 nan 8.290 nan 0.000 0.472 185 T N -0.963 113.601 114.554 0.017 0.000 2.882 185 T HA -0.157 4.191 4.350 -0.003 0.000 0.268 185 T C 1.155 175.860 174.700 0.008 0.000 1.104 185 T CA 2.149 64.249 62.100 -0.000 0.000 1.118 185 T CB -0.303 68.567 68.868 0.002 0.000 0.831 185 T HN 0.683 nan 8.240 nan 0.000 0.529 186 K N 1.557 121.970 120.400 0.021 0.000 2.489 186 K HA -0.019 4.299 4.320 -0.003 0.000 0.278 186 K C 0.058 176.670 176.600 0.020 0.000 1.000 186 K CA -0.081 56.219 56.287 0.021 0.000 1.012 186 K CB 0.327 32.844 32.500 0.028 0.000 0.903 186 K HN 0.191 nan 8.250 nan 0.000 0.485 187 Q N 3.763 123.573 119.800 0.016 0.000 3.027 187 Q HA 0.069 4.407 4.340 -0.003 0.000 0.260 187 Q C -1.014 174.999 176.000 0.021 0.000 1.379 187 Q CA 0.387 56.200 55.803 0.015 0.000 1.038 187 Q CB 0.194 28.940 28.738 0.012 0.000 1.578 187 Q HN 0.544 nan 8.270 nan 0.000 0.571 188 E N 1.611 121.828 120.200 0.028 0.000 2.294 188 E HA 0.360 4.709 4.350 -0.003 0.000 0.272 188 E C -1.774 174.855 176.600 0.048 0.000 0.896 188 E CA -0.218 56.202 56.400 0.034 0.000 0.802 188 E CB 1.142 30.860 29.700 0.031 0.000 1.267 188 E HN 0.174 nan 8.360 nan 0.000 0.406 189 D N 1.598 122.028 120.400 0.050 0.000 2.694 189 D HA 0.160 4.798 4.640 -0.003 0.000 0.260 189 D C -0.957 175.383 176.300 0.068 0.000 1.250 189 D CA -0.193 53.849 54.000 0.070 0.000 0.763 189 D CB 1.669 42.498 40.800 0.048 0.000 1.311 189 D HN 0.379 nan 8.370 nan 0.000 0.420 190 T N -1.389 113.219 114.554 0.090 0.000 2.788 190 T HA 0.594 4.942 4.350 -0.003 0.000 0.287 190 T C 0.461 175.180 174.700 0.033 0.000 1.007 190 T CA -0.396 61.745 62.100 0.068 0.000 1.005 190 T CB 1.085 70.009 68.868 0.093 0.000 1.012 190 T HN 0.543 nan 8.240 nan 0.000 0.530 191 c N 0.203 118.827 118.600 0.040 0.000 3.316 191 c HA 0.463 5.031 4.570 -0.003 0.000 0.360 191 c C -0.635 173.489 174.090 0.056 0.000 1.560 191 c CA -0.723 55.629 56.329 0.039 0.000 1.229 191 c CB 1.562 44.096 42.510 0.041 0.000 1.823 191 c HN 1.087 nan 8.230 nan 0.000 0.440 192 Q N 0.600 120.434 119.800 0.056 0.000 2.269 192 Q HA 0.335 4.673 4.340 -0.003 0.000 0.300 192 Q C 1.040 177.091 176.000 0.085 0.000 1.070 192 Q CA 1.900 57.745 55.803 0.070 0.000 0.957 192 Q CB 0.346 29.118 28.738 0.057 0.000 1.131 192 Q HN 1.752 nan 8.270 nan 0.000 0.377 193 G N 4.600 113.461 108.800 0.101 0.000 2.195 193 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.246 193 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.246 193 G C 0.400 175.382 174.900 0.137 0.000 0.984 193 G CA 0.289 45.456 45.100 0.112 0.000 0.633 193 G HN 0.704 nan 8.290 nan 0.000 0.525 194 D N 0.965 121.439 120.400 0.123 0.000 2.323 194 D HA 0.158 4.796 4.640 -0.003 0.000 0.209 194 D C 1.460 177.831 176.300 0.120 0.000 0.973 194 D CA 0.766 54.842 54.000 0.127 0.000 0.874 194 D CB 0.003 40.863 40.800 0.099 0.000 0.930 194 D HN 0.377 nan 8.370 nan 0.000 0.521 195 S N -0.485 115.285 115.700 0.115 0.000 2.573 195 S HA 0.241 4.709 4.470 -0.003 0.000 0.297 195 S C 1.596 176.214 174.600 0.030 0.000 1.280 195 S CA 0.900 59.162 58.200 0.102 0.000 1.061 195 S CB 0.791 64.091 63.200 0.167 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.210 111.019 108.800 0.015 0.000 2.253 196 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.251 196 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.251 196 G C 0.454 175.402 174.900 0.079 0.000 0.998 196 G CA 0.022 45.126 45.100 0.005 0.000 0.621 196 G HN 1.161 nan 8.290 nan 0.000 0.524 197 G N 1.168 110.041 108.800 0.121 0.000 2.636 197 G HA2 0.547 4.505 3.960 -0.003 0.000 0.246 197 G HA3 0.547 4.505 3.960 -0.003 0.000 0.246 197 G C -1.834 173.159 174.900 0.155 0.000 1.216 197 G CA -0.067 45.124 45.100 0.152 0.000 0.854 197 G HN 0.391 nan 8.290 nan 0.000 0.572 198 P HA 0.250 nan 4.420 nan 0.000 0.282 198 P C -0.698 176.713 177.300 0.184 0.000 1.249 198 P CA -0.446 62.751 63.100 0.161 0.000 0.806 198 P CB 1.509 33.276 31.700 0.111 0.000 0.984 199 M N 4.660 124.282 119.600 0.038 0.000 2.205 199 M HA 0.552 5.030 4.480 -0.003 0.000 0.344 199 M C -1.414 174.781 176.300 -0.176 0.000 1.085 199 M CA -0.686 54.471 55.300 -0.238 0.000 1.001 199 M CB 0.392 32.660 32.600 -0.553 0.000 1.626 199 M HN 0.331 nan 8.290 nan 0.000 0.442 200 F N 2.461 122.261 119.950 -0.249 0.000 2.685 200 F HA 0.902 5.427 4.527 -0.004 0.000 0.315 200 F C -1.291 174.538 175.800 0.047 0.000 1.126 200 F CA -1.047 56.855 58.000 -0.165 0.000 0.950 200 F CB 1.226 40.047 39.000 -0.297 0.000 1.360 200 F HN 0.707 nan 8.300 nan 0.000 0.469 201 R N -0.080 120.674 120.500 0.422 0.000 2.747 201 R HA 0.535 4.873 4.340 -0.003 0.000 0.272 201 R C -1.685 174.917 176.300 0.503 0.000 1.032 201 R CA -1.381 55.021 56.100 0.503 0.000 0.896 201 R CB 1.016 31.527 30.300 0.352 0.000 1.253 201 R HN 0.385 nan 8.270 nan 0.000 0.461 202 K N 1.182 121.735 120.400 0.255 0.000 2.270 202 K HA 0.073 4.391 4.320 -0.003 0.000 0.276 202 K C -0.268 176.193 176.600 -0.232 0.000 1.023 202 K CA 0.038 56.280 56.287 -0.075 0.000 0.955 202 K CB 1.084 33.461 32.500 -0.206 0.000 0.975 202 K HN 0.761 nan 8.250 nan 0.000 0.471 203 D N 1.260 121.429 120.400 -0.384 0.000 2.230 203 D HA -0.014 4.624 4.640 -0.003 0.000 0.274 203 D C 0.766 176.956 176.300 -0.183 0.000 1.222 203 D CA 0.581 54.184 54.000 -0.662 0.000 0.943 203 D CB -0.898 39.517 40.800 -0.641 0.000 0.920 203 D HN 0.343 nan 8.370 nan 0.000 0.300 204 A N -0.401 122.407 122.820 -0.021 0.000 2.406 204 A HA -0.308 4.010 4.320 -0.003 0.000 0.352 204 A C 0.827 178.360 177.584 -0.084 0.000 1.521 204 A CA 2.159 54.172 52.037 -0.041 0.000 1.283 204 A CB -1.950 17.033 19.000 -0.027 0.000 0.774 204 A HN 0.675 nan 8.150 nan 0.000 0.384 205 D N -2.108 118.220 120.400 -0.120 0.000 2.800 205 D HA -0.121 4.517 4.640 -0.003 0.000 0.232 205 D C -0.271 175.884 176.300 -0.241 0.000 1.137 205 D CA 1.618 55.509 54.000 -0.181 0.000 0.718 205 D CB -0.734 39.980 40.800 -0.144 0.000 1.084 205 D HN 0.761 nan 8.370 nan 0.000 0.432 206 E N -0.772 119.294 120.200 -0.223 0.000 2.244 206 E HA 0.329 4.677 4.350 -0.003 0.000 0.266 206 E C 0.145 176.632 176.600 -0.189 0.000 0.914 206 E CA -0.714 55.555 56.400 -0.219 0.000 0.794 206 E CB 0.512 30.146 29.700 -0.109 0.000 1.210 206 E HN 0.159 nan 8.360 nan 0.000 0.414 207 W N 1.117 122.399 121.300 -0.031 0.000 2.193 207 W HA 0.239 4.898 4.660 -0.002 0.000 0.338 207 W C 0.381 176.801 176.519 -0.165 0.000 1.310 207 W CA -0.293 57.020 57.345 -0.054 0.000 1.243 207 W CB 0.545 29.956 29.460 -0.080 0.000 1.165 207 W HN 0.055 nan 8.180 nan 0.000 0.566 208 V N 3.763 123.755 119.914 0.130 0.000 2.760 208 V HA 0.249 4.367 4.120 -0.003 0.000 0.309 208 V C -0.758 175.352 176.094 0.025 0.000 1.077 208 V CA -1.003 61.283 62.300 -0.023 0.000 0.910 208 V CB 1.867 33.598 31.823 -0.153 0.000 1.008 208 V HN 0.542 nan 8.190 nan 0.000 0.424 209 Q N 3.360 123.138 119.800 -0.038 0.000 2.294 209 Q HA 0.412 4.750 4.340 -0.003 0.000 0.257 209 Q C 0.356 176.351 176.000 -0.008 0.000 0.955 209 Q CA 0.098 55.886 55.803 -0.024 0.000 0.936 209 Q CB 1.706 30.402 28.738 -0.069 0.000 1.188 209 Q HN 0.921 nan 8.270 nan 0.000 0.420 210 V N 0.796 120.676 119.914 -0.057 0.000 3.523 210 V HA 0.550 4.668 4.120 -0.003 0.000 0.255 210 V C 0.465 176.482 176.094 -0.128 0.000 1.226 210 V CA 0.693 62.931 62.300 -0.103 0.000 1.092 210 V CB 0.564 32.263 31.823 -0.207 0.000 0.817 210 V HN 0.593 nan 8.190 nan 0.000 0.458 211 G N -0.185 108.534 108.800 -0.135 0.000 2.694 211 G HA2 0.753 4.711 3.960 -0.003 0.000 0.290 211 G HA3 0.753 4.711 3.960 -0.003 0.000 0.290 211 G C -1.636 173.313 174.900 0.081 0.000 1.386 211 G CA -0.888 44.192 45.100 -0.034 0.000 0.872 211 G HN 0.188 nan 8.290 nan 0.000 0.475 212 I N 0.641 121.325 120.570 0.189 0.000 2.465 212 I HA 0.260 4.428 4.170 -0.003 0.000 0.291 212 I C 0.009 176.281 176.117 0.259 0.000 1.014 212 I CA -1.069 60.346 61.300 0.192 0.000 1.093 212 I CB 2.337 40.424 38.000 0.145 0.000 1.267 212 I HN 0.128 nan 8.210 nan 0.000 0.431 213 V N 5.086 125.146 119.914 0.243 0.000 2.509 213 V HA -0.032 4.087 4.120 -0.003 0.000 0.297 213 V C 0.836 176.963 176.094 0.054 0.000 1.014 213 V CA 0.781 63.130 62.300 0.082 0.000 1.127 213 V CB 0.720 32.610 31.823 0.111 0.000 0.925 213 V HN 0.988 nan 8.190 nan 0.000 0.480 214 S N 5.024 120.687 115.700 -0.062 0.000 3.334 214 S HA 0.357 4.825 4.470 -0.003 0.000 0.224 214 S C -0.091 174.633 174.600 0.206 0.000 0.959 214 S CA 0.035 58.345 58.200 0.184 0.000 0.815 214 S CB 0.582 63.920 63.200 0.229 0.000 0.861 214 S HN 0.881 nan 8.310 nan 0.000 0.596 215 W N -0.070 121.120 121.300 -0.183 0.000 2.937 215 W HA 0.642 5.301 4.660 -0.002 0.000 0.360 215 W C -0.631 175.761 176.519 -0.210 0.000 1.215 215 W CA -0.589 56.624 57.345 -0.220 0.000 1.183 215 W CB 0.366 29.661 29.460 -0.275 0.000 1.458 215 W HN 0.566 nan 8.180 nan 0.000 0.574 216 G N 0.258 109.108 108.800 0.084 0.000 2.547 216 G HA2 0.432 4.390 3.960 -0.003 0.000 0.291 216 G HA3 0.432 4.390 3.960 -0.003 0.000 0.291 216 G C -1.753 173.230 174.900 0.139 0.000 1.471 216 G CA -0.887 44.188 45.100 -0.041 0.000 0.798 216 G HN 0.486 nan 8.290 nan 0.000 0.504 220 c N -0.128 118.478 118.600 0.011 0.000 2.481 220 c HA 0.748 5.316 4.570 -0.003 0.000 0.324 220 c C 1.000 175.091 174.090 0.002 0.000 1.170 220 c CA 0.534 56.867 56.329 0.006 0.000 1.361 220 c CB 0.218 42.738 42.510 0.017 0.000 1.977 220 c HN 2.514 nan 8.230 nan 0.000 0.459 221 A N 2.530 125.348 122.820 -0.004 0.000 2.832 221 A HA -0.211 4.108 4.320 -0.003 0.000 0.280 221 A C 1.262 178.831 177.584 -0.025 0.000 1.464 221 A CA 1.566 53.599 52.037 -0.007 0.000 0.804 221 A CB -1.455 17.550 19.000 0.008 0.000 1.020 221 A HN 0.941 nan 8.150 nan 0.000 0.563 222 R N -0.765 119.710 120.500 -0.042 0.000 0.815 222 R HA 0.317 4.655 4.340 -0.003 0.000 0.063 222 R C 2.104 178.351 176.300 -0.088 0.000 0.638 222 R CA 0.507 56.577 56.100 -0.050 0.000 2.117 222 R CB -0.728 29.548 30.300 -0.039 0.000 0.568 222 R HN 1.404 nan 8.270 nan 0.000 0.775 223 G N 1.717 110.403 108.800 -0.190 0.000 2.340 223 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.302 223 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.302 223 G C -0.042 174.565 174.900 -0.488 0.000 1.027 223 G CA 1.359 46.309 45.100 -0.251 0.000 0.695 223 G HN 0.184 nan 8.290 nan 0.000 0.541 224 K N -0.883 119.186 120.400 -0.552 0.000 2.318 224 K HA 0.643 4.961 4.320 -0.003 0.000 0.249 224 K C -0.748 175.426 176.600 -0.709 0.000 0.942 224 K CA -0.760 55.203 56.287 -0.540 0.000 0.808 224 K CB 1.703 34.084 32.500 -0.198 0.000 1.189 224 K HN 0.139 nan 8.250 nan 0.000 0.428 225 Y N -1.045 119.230 120.300 -0.042 0.000 2.675 225 Y HA 0.566 5.115 4.550 -0.003 0.000 0.328 225 Y C 1.081 176.914 175.900 -0.112 0.000 1.092 225 Y CA -1.054 57.014 58.100 -0.054 0.000 1.190 225 Y CB 0.960 39.386 38.460 -0.056 0.000 1.350 225 Y HN 0.662 nan 8.280 nan 0.000 0.525 226 G N -0.004 108.857 108.800 0.102 0.000 2.400 226 G HA2 0.536 4.494 3.960 -0.003 0.000 0.301 226 G HA3 0.536 4.494 3.960 -0.003 0.000 0.301 226 G C -1.579 173.165 174.900 -0.260 0.000 1.154 226 G CA -0.549 44.471 45.100 -0.134 0.000 0.852 226 G HN 0.376 nan 8.290 nan 0.000 0.511 227 V N 1.597 121.077 119.914 -0.723 0.000 2.495 227 V HA 0.493 4.611 4.120 -0.003 0.000 0.298 227 V C -1.124 174.537 176.094 -0.722 0.000 1.031 227 V CA -0.739 61.123 62.300 -0.730 0.000 0.871 227 V CB 0.914 31.863 31.823 -1.455 0.000 0.988 227 V HN 0.648 nan 8.190 nan 0.000 0.432 228 Y N 0.659 120.872 120.300 -0.145 0.000 2.499 228 Y HA 0.500 5.049 4.550 -0.002 0.000 0.347 228 Y C 0.837 176.779 175.900 0.070 0.000 0.987 228 Y CA -0.932 57.151 58.100 -0.030 0.000 1.044 228 Y CB 1.839 40.261 38.460 -0.063 0.000 1.245 228 Y HN 0.570 nan 8.280 nan 0.000 0.461 229 T N 1.615 116.330 114.554 0.269 0.000 2.902 229 T HA -0.011 4.337 4.350 -0.003 0.000 0.301 229 T C 0.097 174.981 174.700 0.306 0.000 1.012 229 T CA -0.242 62.048 62.100 0.317 0.000 1.151 229 T CB 0.129 69.162 68.868 0.276 0.000 0.946 229 T HN 0.559 nan 8.240 nan 0.000 0.542 230 E N 3.344 123.757 120.200 0.355 0.000 1.865 230 E HA 0.156 4.504 4.350 -0.003 0.000 0.269 230 E C 0.868 177.602 176.600 0.223 0.000 1.177 230 E CA -0.383 56.148 56.400 0.218 0.000 0.932 230 E CB -0.019 29.772 29.700 0.151 0.000 1.066 230 E HN 0.449 nan 8.360 nan 0.000 0.405 231 V N 3.268 123.282 119.914 0.166 0.000 2.392 231 V HA -0.304 3.814 4.120 -0.003 0.000 0.249 231 V C 2.243 178.371 176.094 0.057 0.000 1.059 231 V CA 2.163 64.550 62.300 0.144 0.000 1.051 231 V CB -0.524 31.339 31.823 0.066 0.000 0.658 231 V HN 0.766 nan 8.190 nan 0.000 0.455 232 S N -0.797 114.911 115.700 0.012 0.000 2.419 232 S HA -0.229 4.239 4.470 -0.003 0.000 0.233 232 S C 1.880 176.418 174.600 -0.103 0.000 1.016 232 S CA 1.838 60.021 58.200 -0.029 0.000 0.974 232 S CB -0.785 62.403 63.200 -0.021 0.000 0.786 232 S HN 0.574 nan 8.310 nan 0.000 0.492 233 T N 1.362 115.794 114.554 -0.204 0.000 2.867 233 T HA 0.098 4.446 4.350 -0.003 0.000 0.268 233 T C 0.767 175.160 174.700 -0.511 0.000 1.057 233 T CA 1.188 63.032 62.100 -0.427 0.000 1.136 233 T CB -0.395 68.057 68.868 -0.694 0.000 0.874 233 T HN 0.542 nan 8.240 nan 0.000 0.466 234 F N 0.481 120.387 119.950 -0.074 0.000 2.695 234 F HA 0.517 5.042 4.527 -0.002 0.000 0.303 234 F C 2.124 177.727 175.800 -0.327 0.000 1.091 234 F CA -0.665 57.208 58.000 -0.212 0.000 1.300 234 F CB -0.544 38.220 39.000 -0.393 0.000 1.071 234 F HN 0.065 nan 8.300 nan 0.000 0.578 235 A N -0.480 122.290 122.820 -0.084 0.000 1.940 235 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 235 A C 2.472 179.998 177.584 -0.096 0.000 1.176 235 A CA 2.123 54.101 52.037 -0.097 0.000 0.631 235 A CB -1.038 17.945 19.000 -0.028 0.000 0.814 235 A HN 0.297 nan 8.150 nan 0.000 0.446 236 S N -0.486 115.177 115.700 -0.061 0.000 2.356 236 S HA -0.054 4.414 4.470 -0.003 0.000 0.223 236 S C 2.194 176.768 174.600 -0.044 0.000 1.032 236 S CA 1.599 59.780 58.200 -0.033 0.000 1.005 236 S CB -0.480 62.713 63.200 -0.012 0.000 0.867 236 S HN 0.835 nan 8.310 nan 0.000 0.449 237 A N 1.065 123.857 122.820 -0.046 0.000 1.933 237 A HA 0.026 4.344 4.320 -0.003 0.000 0.218 237 A C 2.093 179.547 177.584 -0.216 0.000 1.175 237 A CA 1.374 53.406 52.037 -0.008 0.000 0.628 237 A CB -0.698 18.416 19.000 0.189 0.000 0.814 237 A HN 0.629 nan 8.150 nan 0.000 0.444 238 I N -0.387 119.853 120.570 -0.551 0.000 2.252 238 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 238 I C 2.934 178.848 176.117 -0.339 0.000 1.102 238 I CA 1.020 61.878 61.300 -0.737 0.000 1.385 238 I CB -0.258 37.233 38.000 -0.849 0.000 1.064 238 I HN 0.356 nan 8.210 nan 0.000 0.414 239 A N -0.037 122.696 122.820 -0.144 0.000 1.930 239 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 239 A C 2.472 180.068 177.584 0.019 0.000 1.175 239 A CA 1.989 54.037 52.037 0.019 0.000 0.627 239 A CB -0.647 18.393 19.000 0.066 0.000 0.815 239 A HN 0.373 nan 8.150 nan 0.000 0.443 240 S N 0.072 115.777 115.700 0.009 0.000 2.368 240 S HA -0.073 4.395 4.470 -0.003 0.000 0.225 240 S C 2.310 176.945 174.600 0.059 0.000 1.030 240 S CA 1.240 59.465 58.200 0.042 0.000 0.999 240 S CB -0.482 62.753 63.200 0.058 0.000 0.844 240 S HN 0.798 nan 8.310 nan 0.000 0.459 241 A N 1.619 124.482 122.820 0.071 0.000 1.902 241 A HA 0.113 4.431 4.320 -0.003 0.000 0.217 241 A C 2.369 179.992 177.584 0.065 0.000 1.181 241 A CA 1.693 53.799 52.037 0.115 0.000 0.623 241 A CB -1.108 18.054 19.000 0.270 0.000 0.818 241 A HN 0.519 nan 8.150 nan 0.000 0.443 242 A N -0.322 122.510 122.820 0.020 0.000 1.933 242 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 242 A C 2.165 179.793 177.584 0.074 0.000 1.175 242 A CA 1.438 53.505 52.037 0.050 0.000 0.628 242 A CB -0.473 18.598 19.000 0.117 0.000 0.814 242 A HN 0.527 nan 8.150 nan 0.000 0.444 243 R N -0.465 120.076 120.500 0.067 0.000 2.293 243 R HA -0.082 4.256 4.340 -0.003 0.000 0.219 243 R C 1.957 178.286 176.300 0.049 0.000 1.091 243 R CA 1.470 57.604 56.100 0.057 0.000 1.004 243 R CB -0.407 29.923 30.300 0.050 0.000 0.865 243 R HN 0.773 nan 8.270 nan 0.000 0.469 244 T N -2.431 112.153 114.554 0.050 0.000 3.100 244 T HA 0.162 4.510 4.350 -0.003 0.000 0.253 244 T C 0.983 175.705 174.700 0.038 0.000 1.118 244 T CA 0.060 62.186 62.100 0.043 0.000 1.058 244 T CB 0.123 69.018 68.868 0.045 0.000 0.953 244 T HN -0.045 nan 8.240 nan 0.000 0.515 245 L N 0.000 121.249 121.223 0.043 0.000 2.949 245 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 245 L CA 0.000 54.863 54.840 0.038 0.000 0.813 245 L CB 0.000 42.086 42.059 0.045 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502