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 3ixq_1_D DATA FIRST_RESID 2 DATA SEQUENCE SNEDLKLKVA KEAVKLVKDG MVIGLGTGST AALFIRELGN RIREEELTVF DATA SEQUENCE GIPTSFEAKM LAMQYEIPLV TLDEYDVDIA FDGADEVEET TLFLIKGGGG DATA SEQUENCE CHTQEKIVDY NANEFVVLVD ESKLVKKLGE KFPIPVEVIP SAYRVVIRAL DATA SEQUENCE SEMGGEAVIR LGDRKRGPVI TDNGNMIIDV FMNIDDAIEL EKEINNIPGV DATA SEQUENCE VENGIFTKVD KVLVGTKKGV KTLKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 N N 1.188 119.894 118.700 0.010 0.000 2.754 3 N HA -0.159 4.889 4.740 0.513 0.000 0.248 3 N C 0.496 176.010 175.510 0.006 0.000 1.093 3 N CA 0.930 53.983 53.050 0.006 0.000 0.699 3 N CB -0.992 37.497 38.487 0.003 0.000 1.016 3 N HN 0.450 nan 8.380 nan 0.000 0.552 4 E N 0.452 120.657 120.200 0.008 0.000 2.153 4 E HA -0.139 4.519 4.350 0.513 0.000 0.194 4 E C 1.293 177.896 176.600 0.005 0.000 0.988 4 E CA 1.165 57.570 56.400 0.008 0.000 0.811 4 E CB 0.019 29.725 29.700 0.010 0.000 0.746 4 E HN 0.444 nan 8.360 nan 0.000 0.466 5 D N -0.221 120.181 120.400 0.003 0.000 2.144 5 D HA -0.113 4.835 4.640 0.513 0.000 0.200 5 D C 1.989 178.290 176.300 0.000 0.000 0.978 5 D CA 0.705 54.706 54.000 0.001 0.000 0.833 5 D CB -0.056 40.745 40.800 0.001 0.000 0.961 5 D HN 0.231 nan 8.370 nan 0.000 0.470 6 L N 0.717 121.940 121.223 0.000 0.000 2.056 6 L HA -0.126 4.522 4.340 0.513 0.000 0.207 6 L C 2.438 179.308 176.870 0.001 0.000 1.078 6 L CA 1.003 55.843 54.840 -0.001 0.000 0.749 6 L CB -0.261 41.796 42.059 -0.003 0.000 0.901 6 L HN -0.059 nan 8.230 nan 0.000 0.433 7 K N -0.032 120.369 120.400 0.003 0.000 2.032 7 K HA -0.222 4.405 4.320 0.513 0.000 0.209 7 K C 2.033 178.639 176.600 0.010 0.000 1.048 7 K CA 1.256 57.548 56.287 0.007 0.000 0.927 7 K CB -0.325 32.181 32.500 0.010 0.000 0.712 7 K HN 0.064 nan 8.250 nan 0.000 0.441 8 L N 1.971 123.196 121.223 0.004 0.000 2.083 8 L HA -0.151 4.497 4.340 0.513 0.000 0.209 8 L C 2.099 178.968 176.870 -0.002 0.000 1.083 8 L CA 1.774 56.612 54.840 -0.003 0.000 0.752 8 L CB -0.300 41.754 42.059 -0.008 0.000 0.899 8 L HN 0.037 nan 8.230 nan 0.000 0.433 9 K N -1.021 119.379 120.400 -0.000 0.000 2.026 9 K HA -0.137 4.490 4.320 0.513 0.000 0.208 9 K C 1.861 178.466 176.600 0.007 0.000 1.048 9 K CA 1.917 58.204 56.287 0.000 0.000 0.929 9 K CB -0.115 32.385 32.500 -0.001 0.000 0.713 9 K HN 0.330 nan 8.250 nan 0.000 0.439 10 V N 0.809 120.730 119.914 0.012 0.000 2.427 10 V HA -0.207 4.221 4.120 0.513 0.000 0.248 10 V C 2.369 178.488 176.094 0.042 0.000 1.051 10 V CA 1.827 64.139 62.300 0.021 0.000 1.048 10 V CB -0.887 30.945 31.823 0.014 0.000 0.666 10 V HN 0.343 nan 8.190 nan 0.000 0.456 11 A N 0.393 123.241 122.820 0.047 0.000 1.877 11 A HA -0.233 4.394 4.320 0.513 0.000 0.216 11 A C 2.343 179.957 177.584 0.049 0.000 1.186 11 A CA 2.101 54.191 52.037 0.089 0.000 0.620 11 A CB -0.454 18.580 19.000 0.056 0.000 0.822 11 A HN 0.554 nan 8.150 nan 0.000 0.443 12 K N -0.850 119.551 120.400 0.001 0.000 2.097 12 K HA -0.144 4.483 4.320 0.513 0.000 0.205 12 K C 2.105 178.703 176.600 -0.003 0.000 1.050 12 K CA 1.430 57.703 56.287 -0.024 0.000 0.938 12 K CB -0.064 32.419 32.500 -0.029 0.000 0.718 12 K HN 0.452 nan 8.250 nan 0.000 0.442 13 E N 1.062 121.273 120.200 0.018 0.000 2.072 13 E HA -0.097 4.561 4.350 0.513 0.000 0.191 13 E C 1.788 178.424 176.600 0.060 0.000 0.985 13 E CA 1.360 57.778 56.400 0.031 0.000 0.801 13 E CB -0.163 29.555 29.700 0.030 0.000 0.750 13 E HN 0.269 nan 8.360 nan 0.000 0.452 14 A N 0.206 123.075 122.820 0.081 0.000 1.908 14 A HA -0.161 4.467 4.320 0.513 0.000 0.218 14 A C 2.488 180.128 177.584 0.093 0.000 1.181 14 A CA 1.627 53.731 52.037 0.111 0.000 0.627 14 A CB -0.979 18.031 19.000 0.018 0.000 0.818 14 A HN 0.247 nan 8.150 nan 0.000 0.445 15 V N 0.118 120.078 119.914 0.075 0.000 2.720 15 V HA -0.216 4.211 4.120 0.513 0.000 0.256 15 V C 2.184 178.280 176.094 0.003 0.000 1.082 15 V CA 2.295 64.578 62.300 -0.029 0.000 1.101 15 V CB -0.637 31.042 31.823 -0.239 0.000 0.693 15 V HN 0.615 nan 8.190 nan 0.000 0.479 16 K N -0.290 120.129 120.400 0.032 0.000 2.209 16 K HA -0.090 4.538 4.320 0.513 0.000 0.204 16 K C 1.839 178.489 176.600 0.083 0.000 1.048 16 K CA 1.284 57.595 56.287 0.041 0.000 0.940 16 K CB -0.214 32.307 32.500 0.036 0.000 0.729 16 K HN 0.441 nan 8.250 nan 0.000 0.451 17 L N 1.092 122.407 121.223 0.152 0.000 2.376 17 L HA -0.042 4.605 4.340 0.513 0.000 0.219 17 L C 0.678 177.677 176.870 0.215 0.000 1.133 17 L CA 0.111 55.075 54.840 0.206 0.000 0.816 17 L CB -0.218 42.037 42.059 0.327 0.000 0.933 17 L HN -0.097 nan 8.230 nan 0.000 0.449 18 V N 1.242 121.278 119.914 0.203 0.000 2.572 18 V HA 0.045 4.473 4.120 0.513 0.000 0.291 18 V C 0.285 176.431 176.094 0.087 0.000 1.039 18 V CA 0.057 62.460 62.300 0.172 0.000 1.055 18 V CB 0.838 32.738 31.823 0.128 0.000 0.969 18 V HN 0.218 nan 8.190 nan 0.000 0.482 19 K N 2.516 122.959 120.400 0.072 0.000 2.318 19 K HA 0.390 5.018 4.320 0.513 0.000 0.249 19 K C -0.810 175.792 176.600 0.004 0.000 0.942 19 K CA -1.027 55.279 56.287 0.032 0.000 0.808 19 K CB 1.797 34.316 32.500 0.032 0.000 1.189 19 K HN 0.653 nan 8.250 nan 0.000 0.428 20 D N 0.234 120.626 120.400 -0.013 0.000 2.571 20 D HA 0.036 4.984 4.640 0.513 0.000 0.231 20 D C 1.076 177.340 176.300 -0.059 0.000 1.133 20 D CA 2.395 56.371 54.000 -0.040 0.000 0.862 20 D CB 0.366 41.147 40.800 -0.032 0.000 1.179 20 D HN 0.719 nan 8.370 nan 0.000 0.474 21 G N 2.614 111.345 108.800 -0.115 0.000 2.176 21 G HA2 -0.292 3.976 3.960 0.513 0.000 0.253 21 G HA3 -0.292 3.976 3.960 0.513 0.000 0.253 21 G C 0.553 175.364 174.900 -0.148 0.000 0.979 21 G CA 0.362 45.370 45.100 -0.153 0.000 0.641 21 G HN 0.528 nan 8.290 nan 0.000 0.530 22 M N 0.568 120.107 119.600 -0.100 0.000 2.255 22 M HA 0.498 5.286 4.480 0.513 0.000 0.336 22 M C 0.359 176.617 176.300 -0.070 0.000 1.135 22 M CA -0.341 54.934 55.300 -0.041 0.000 1.145 22 M CB 1.624 34.245 32.600 0.034 0.000 1.473 22 M HN -0.072 nan 8.290 nan 0.000 0.462 23 V N 4.605 124.515 119.914 -0.007 0.000 2.370 23 V HA 0.380 4.808 4.120 0.513 0.000 0.279 23 V C -0.185 175.970 176.094 0.102 0.000 1.029 23 V CA -0.641 61.679 62.300 0.033 0.000 0.870 23 V CB 1.152 33.002 31.823 0.045 0.000 0.984 23 V HN 0.544 nan 8.190 nan 0.000 0.451 24 I N 3.982 124.640 120.570 0.147 0.000 2.404 24 I HA 0.453 4.931 4.170 0.513 0.000 0.293 24 I C 0.865 177.115 176.117 0.221 0.000 0.992 24 I CA -0.204 61.235 61.300 0.233 0.000 1.149 24 I CB 1.536 39.736 38.000 0.334 0.000 1.315 24 I HN 0.681 nan 8.210 nan 0.000 0.446 25 G N 6.931 115.853 108.800 0.204 0.000 2.364 25 G HA2 0.484 4.752 3.960 0.513 0.000 0.267 25 G HA3 0.484 4.752 3.960 0.513 0.000 0.267 25 G C -0.307 174.732 174.900 0.231 0.000 1.233 25 G CA -0.451 44.747 45.100 0.164 0.000 0.885 25 G HN 0.521 nan 8.290 nan 0.000 0.490 26 L N 3.464 124.806 121.223 0.199 0.000 2.262 26 L HA 0.419 5.067 4.340 0.513 0.000 0.288 26 L C 1.245 178.213 176.870 0.163 0.000 1.035 26 L CA -0.811 54.166 54.840 0.229 0.000 0.820 26 L CB 1.087 43.269 42.059 0.206 0.000 1.204 26 L HN 0.622 nan 8.230 nan 0.000 0.424 27 G N 2.285 111.183 108.800 0.164 0.000 2.611 27 G HA2 0.470 4.738 3.960 0.513 0.000 0.273 27 G HA3 0.470 4.738 3.960 0.513 0.000 0.273 27 G C -0.351 174.611 174.900 0.103 0.000 1.305 27 G CA -0.143 45.026 45.100 0.114 0.000 1.010 27 G HN 0.463 nan 8.290 nan 0.000 0.509 28 T N -1.024 113.575 114.554 0.074 0.000 2.893 28 T HA 0.730 5.387 4.350 0.513 0.000 0.291 28 T C 0.215 174.948 174.700 0.056 0.000 1.028 28 T CA 0.669 62.810 62.100 0.067 0.000 0.995 28 T CB 1.560 70.459 68.868 0.052 0.000 1.051 28 T HN 1.934 nan 8.240 nan 0.000 0.470 29 G N 1.105 109.941 108.800 0.061 0.000 2.479 29 G HA2 -0.000 4.268 3.960 0.513 0.000 0.686 29 G HA3 -0.000 4.268 3.960 0.513 0.000 0.686 29 G C 0.795 175.728 174.900 0.055 0.000 1.295 29 G CA 0.144 45.274 45.100 0.050 0.000 0.922 29 G HN 1.073 nan 8.290 nan 0.000 0.582 30 S N -1.415 114.312 115.700 0.045 0.000 2.382 30 S HA -0.095 4.683 4.470 0.513 0.000 0.228 30 S C 2.173 176.800 174.600 0.045 0.000 1.027 30 S CA 2.625 60.852 58.200 0.045 0.000 0.991 30 S CB -0.483 62.739 63.200 0.036 0.000 0.823 30 S HN 1.147 nan 8.310 nan 0.000 0.469 31 T N 2.541 117.118 114.554 0.038 0.000 2.812 31 T HA 0.232 4.890 4.350 0.513 0.000 0.264 31 T C 2.279 177.025 174.700 0.077 0.000 1.042 31 T CA 1.095 63.220 62.100 0.042 0.000 1.140 31 T CB -0.772 68.108 68.868 0.021 0.000 0.870 31 T HN 0.596 nan 8.240 nan 0.000 0.445 32 A N 1.670 124.540 122.820 0.084 0.000 1.940 32 A HA 0.100 4.728 4.320 0.513 0.000 0.219 32 A C 2.634 180.316 177.584 0.164 0.000 1.176 32 A CA 1.873 53.992 52.037 0.138 0.000 0.631 32 A CB -1.108 17.962 19.000 0.117 0.000 0.814 32 A HN 0.505 nan 8.150 nan 0.000 0.446 33 A N -0.331 122.554 122.820 0.109 0.000 1.933 33 A HA -0.036 4.592 4.320 0.513 0.000 0.218 33 A C 2.147 179.750 177.584 0.031 0.000 1.175 33 A CA 1.479 53.571 52.037 0.092 0.000 0.628 33 A CB -0.561 18.494 19.000 0.091 0.000 0.814 33 A HN 0.484 nan 8.150 nan 0.000 0.444 34 L N -2.077 119.164 121.223 0.029 0.000 2.093 34 L HA -0.129 4.519 4.340 0.513 0.000 0.208 34 L C 2.457 179.289 176.870 -0.064 0.000 1.085 34 L CA 1.445 56.269 54.840 -0.028 0.000 0.755 34 L CB -0.488 41.571 42.059 0.000 0.000 0.904 34 L HN 0.548 nan 8.230 nan 0.000 0.435 35 F N 0.878 120.756 119.950 -0.119 0.000 2.146 35 F HA -0.174 4.704 4.527 0.585 0.000 0.298 35 F C 2.235 177.921 175.800 -0.189 0.000 1.096 35 F CA 1.374 59.272 58.000 -0.169 0.000 1.275 35 F CB -0.110 38.788 39.000 -0.172 0.000 1.008 35 F HN -0.118 nan 8.300 nan 0.000 0.480 36 I N 0.227 120.713 120.570 -0.140 0.000 2.226 36 I HA -0.291 4.187 4.170 0.513 0.000 0.245 36 I C 2.665 178.498 176.117 -0.472 0.000 1.100 36 I CA 1.507 62.671 61.300 -0.227 0.000 1.374 36 I CB -0.571 37.445 38.000 0.026 0.000 1.057 36 I HN 0.118 nan 8.210 nan 0.000 0.413 37 R N 0.946 121.071 120.500 -0.625 0.000 2.073 37 R HA -0.181 4.466 4.340 0.513 0.000 0.234 37 R C 2.256 178.195 176.300 -0.601 0.000 1.134 37 R CA 1.439 56.935 56.100 -1.007 0.000 0.952 37 R CB -0.018 29.784 30.300 -0.830 0.000 0.850 37 R HN 0.259 nan 8.270 nan 0.000 0.433 38 E N 0.666 120.580 120.200 -0.477 0.000 2.077 38 E HA -0.210 4.448 4.350 0.513 0.000 0.193 38 E C 1.952 178.288 176.600 -0.440 0.000 0.989 38 E CA 0.875 57.036 56.400 -0.399 0.000 0.800 38 E CB -0.340 29.141 29.700 -0.364 0.000 0.746 38 E HN 0.252 nan 8.360 nan 0.000 0.452 39 L N 0.855 121.697 121.223 -0.634 0.000 2.046 39 L HA -0.035 4.613 4.340 0.513 0.000 0.208 39 L C 2.193 178.895 176.870 -0.281 0.000 1.077 39 L CA 2.256 56.785 54.840 -0.519 0.000 0.747 39 L CB -1.047 40.623 42.059 -0.647 0.000 0.896 39 L HN 0.134 nan 8.230 nan 0.000 0.432 40 G N -0.762 107.883 108.800 -0.259 0.000 2.440 40 G HA2 -0.316 3.952 3.960 0.513 0.000 0.218 40 G HA3 -0.316 3.952 3.960 0.513 0.000 0.218 40 G C 1.442 176.291 174.900 -0.084 0.000 1.154 40 G CA 0.860 45.898 45.100 -0.103 0.000 0.767 40 G HN 0.456 nan 8.290 nan 0.000 0.552 41 N N 0.518 119.133 118.700 -0.142 0.000 2.084 41 N HA -0.101 4.947 4.740 0.513 0.000 0.190 41 N C 2.161 177.620 175.510 -0.085 0.000 1.030 41 N CA 1.304 54.296 53.050 -0.096 0.000 0.849 41 N CB -0.405 38.011 38.487 -0.119 0.000 1.012 41 N HN 0.445 nan 8.380 nan 0.000 0.423 42 R N 0.797 121.225 120.500 -0.119 0.000 2.115 42 R HA 0.120 4.767 4.340 0.513 0.000 0.230 42 R C 2.118 178.378 176.300 -0.067 0.000 1.111 42 R CA 0.655 56.697 56.100 -0.096 0.000 0.976 42 R CB -0.247 29.979 30.300 -0.125 0.000 0.870 42 R HN 0.161 nan 8.270 nan 0.000 0.445 43 I N 0.305 120.835 120.570 -0.066 0.000 2.179 43 I HA -0.264 4.214 4.170 0.513 0.000 0.242 43 I C 2.761 178.867 176.117 -0.018 0.000 1.088 43 I CA 1.434 62.714 61.300 -0.035 0.000 1.357 43 I CB -0.251 37.737 38.000 -0.020 0.000 1.051 43 I HN 0.266 nan 8.210 nan 0.000 0.409 44 R N 0.877 121.367 120.500 -0.015 0.000 2.062 44 R HA -0.196 4.452 4.340 0.513 0.000 0.231 44 R C 2.154 178.449 176.300 -0.009 0.000 1.136 44 R CA 1.625 57.723 56.100 -0.004 0.000 0.948 44 R CB -0.071 30.231 30.300 0.003 0.000 0.845 44 R HN 0.110 nan 8.270 nan 0.000 0.430 45 E N 0.178 120.368 120.200 -0.018 0.000 2.268 45 E HA -0.117 4.541 4.350 0.513 0.000 0.195 45 E C 0.585 177.175 176.600 -0.016 0.000 0.995 45 E CA 1.159 57.548 56.400 -0.017 0.000 0.836 45 E CB 0.359 30.044 29.700 -0.024 0.000 0.763 45 E HN 0.449 nan 8.360 nan 0.000 0.491 46 E N -0.228 119.961 120.200 -0.019 0.000 2.583 46 E HA 0.065 4.723 4.350 0.513 0.000 0.213 46 E C -0.576 176.016 176.600 -0.012 0.000 0.989 46 E CA -0.104 56.286 56.400 -0.016 0.000 0.991 46 E CB 0.544 30.232 29.700 -0.021 0.000 1.040 46 E HN 0.149 nan 8.360 nan 0.000 0.481 47 E N 1.563 121.758 120.200 -0.009 0.000 2.228 47 E HA -0.220 4.438 4.350 0.513 0.000 0.213 47 E C -0.795 175.800 176.600 -0.008 0.000 1.282 47 E CA -0.086 56.312 56.400 -0.003 0.000 0.707 47 E CB -0.924 28.776 29.700 -0.000 0.000 1.150 47 E HN 0.336 nan 8.360 nan 0.000 0.362 48 L N 0.613 121.828 121.223 -0.014 0.000 2.395 48 L HA 0.216 4.863 4.340 0.513 0.000 0.269 48 L C 0.866 177.718 176.870 -0.031 0.000 1.133 48 L CA -0.155 54.669 54.840 -0.026 0.000 0.812 48 L CB 1.168 43.208 42.059 -0.032 0.000 1.125 48 L HN 0.017 nan 8.230 nan 0.000 0.452 49 T N 2.519 117.034 114.554 -0.066 0.000 2.891 49 T HA 0.431 5.089 4.350 0.513 0.000 0.315 49 T C -0.258 174.296 174.700 -0.243 0.000 1.054 49 T CA -0.256 61.767 62.100 -0.130 0.000 0.958 49 T CB 0.271 69.052 68.868 -0.146 0.000 1.008 49 T HN 0.207 nan 8.240 nan 0.000 0.521 50 V N 4.656 124.459 119.914 -0.186 0.000 2.733 50 V HA 0.546 4.974 4.120 0.513 0.000 0.306 50 V C -1.143 174.954 176.094 0.004 0.000 1.084 50 V CA -1.015 61.184 62.300 -0.169 0.000 0.905 50 V CB 1.784 33.579 31.823 -0.046 0.000 1.010 50 V HN 0.614 nan 8.190 nan 0.000 0.424 51 F N 1.978 121.890 119.950 -0.063 0.000 2.458 51 F HA 0.835 5.667 4.527 0.508 0.000 0.330 51 F C 0.848 176.621 175.800 -0.044 0.000 1.082 51 F CA -1.509 56.434 58.000 -0.094 0.000 0.995 51 F CB 1.815 40.673 39.000 -0.236 0.000 1.170 51 F HN 0.539 nan 8.300 nan 0.000 0.478 52 G N 1.989 110.897 108.800 0.180 0.000 2.388 52 G HA2 0.668 4.936 3.960 0.513 0.000 0.330 52 G HA3 0.668 4.936 3.960 0.513 0.000 0.330 52 G C -1.109 173.852 174.900 0.101 0.000 1.142 52 G CA -0.622 44.561 45.100 0.138 0.000 0.908 52 G HN 0.534 nan 8.290 nan 0.000 0.473 53 I N 3.432 124.067 120.570 0.108 0.000 2.355 53 I HA 0.294 4.772 4.170 0.513 0.000 0.288 53 I C -2.075 174.094 176.117 0.087 0.000 0.999 53 I CA -2.186 59.166 61.300 0.087 0.000 1.163 53 I CB 2.698 40.750 38.000 0.086 0.000 1.316 53 I HN 0.274 nan 8.210 nan 0.000 0.454 54 P HA 0.186 nan 4.420 nan 0.000 0.281 54 P C 0.298 177.620 177.300 0.036 0.000 1.249 54 P CA -0.290 62.853 63.100 0.072 0.000 0.810 54 P CB 1.163 32.908 31.700 0.076 0.000 1.008 55 T N -2.960 111.613 114.554 0.032 0.000 3.092 55 T HA 0.300 4.958 4.350 0.513 0.000 0.258 55 T C 0.482 175.154 174.700 -0.046 0.000 1.031 55 T CA -0.094 62.002 62.100 -0.006 0.000 0.925 55 T CB -0.573 68.304 68.868 0.015 0.000 1.036 55 T HN 0.633 nan 8.240 nan 0.000 0.544 56 S N -0.906 114.771 115.700 -0.039 0.000 2.615 56 S HA 0.538 5.316 4.470 0.513 0.000 0.268 56 S C -0.220 174.380 174.600 -0.001 0.000 1.146 56 S CA -0.868 57.279 58.200 -0.089 0.000 0.818 56 S CB 0.043 63.231 63.200 -0.020 0.000 1.111 56 S HN -0.152 nan 8.310 nan 0.000 0.465 57 F N 1.445 121.406 119.950 0.019 0.000 2.161 57 F HA 0.026 4.863 4.527 0.517 0.000 0.300 57 F C 2.654 178.470 175.800 0.026 0.000 1.089 57 F CA 1.782 59.793 58.000 0.018 0.000 1.282 57 F CB -0.700 38.306 39.000 0.011 0.000 1.010 57 F HN 0.953 nan 8.300 nan 0.000 0.485 58 E N 0.397 120.721 120.200 0.206 0.000 2.038 58 E HA -0.236 4.421 4.350 0.513 0.000 0.195 58 E C 2.373 179.049 176.600 0.126 0.000 1.000 58 E CA 1.345 57.829 56.400 0.139 0.000 0.803 58 E CB -0.262 29.503 29.700 0.109 0.000 0.750 58 E HN 0.265 nan 8.360 nan 0.000 0.448 59 A N 1.316 124.207 122.820 0.118 0.000 1.933 59 A HA -0.218 4.410 4.320 0.513 0.000 0.218 59 A C 2.153 179.811 177.584 0.123 0.000 1.175 59 A CA 1.776 53.885 52.037 0.121 0.000 0.628 59 A CB -0.537 18.529 19.000 0.110 0.000 0.814 59 A HN 0.254 nan 8.150 nan 0.000 0.444 60 K N -0.909 119.566 120.400 0.126 0.000 2.026 60 K HA -0.123 4.505 4.320 0.513 0.000 0.208 60 K C 2.084 178.741 176.600 0.095 0.000 1.048 60 K CA 1.849 58.208 56.287 0.119 0.000 0.929 60 K CB -0.244 32.350 32.500 0.157 0.000 0.713 60 K HN 0.533 nan 8.250 nan 0.000 0.439 61 M N 0.541 120.197 119.600 0.094 0.000 2.175 61 M HA -0.137 4.650 4.480 0.513 0.000 0.264 61 M C 2.103 178.422 176.300 0.032 0.000 1.063 61 M CA 1.249 56.577 55.300 0.047 0.000 1.119 61 M CB -0.130 32.493 32.600 0.038 0.000 1.377 61 M HN 0.159 nan 8.290 nan 0.000 0.415 62 L N -0.184 121.086 121.223 0.078 0.000 2.046 62 L HA -0.175 4.473 4.340 0.513 0.000 0.208 62 L C 2.874 179.849 176.870 0.174 0.000 1.077 62 L CA 1.225 56.139 54.840 0.124 0.000 0.747 62 L CB -0.890 41.300 42.059 0.218 0.000 0.896 62 L HN 0.310 nan 8.230 nan 0.000 0.432 63 A N -0.015 122.898 122.820 0.154 0.000 1.892 63 A HA -0.281 4.347 4.320 0.513 0.000 0.218 63 A C 2.288 179.925 177.584 0.089 0.000 1.188 63 A CA 2.032 54.154 52.037 0.142 0.000 0.631 63 A CB -0.539 18.526 19.000 0.108 0.000 0.822 63 A HN 0.351 nan 8.150 nan 0.000 0.447 64 M N -1.173 118.451 119.600 0.040 0.000 2.108 64 M HA -0.262 4.526 4.480 0.513 0.000 0.261 64 M C 2.461 178.731 176.300 -0.051 0.000 1.066 64 M CA 1.961 57.260 55.300 -0.001 0.000 1.107 64 M CB -0.480 32.113 32.600 -0.011 0.000 1.356 64 M HN 0.505 nan 8.290 nan 0.000 0.406 65 Q N -0.868 118.856 119.800 -0.128 0.000 2.170 65 Q HA -0.168 4.480 4.340 0.513 0.000 0.203 65 Q C 0.942 176.725 176.000 -0.361 0.000 0.976 65 Q CA 1.326 56.949 55.803 -0.299 0.000 0.858 65 Q CB 0.010 28.461 28.738 -0.478 0.000 0.907 65 Q HN 0.562 nan 8.270 nan 0.000 0.433 66 Y N 0.246 120.540 120.300 -0.009 0.000 2.493 66 Y HA 0.141 5.000 4.550 0.515 0.000 0.275 66 Y C -0.262 175.628 175.900 -0.017 0.000 1.183 66 Y CA -0.083 58.006 58.100 -0.019 0.000 1.258 66 Y CB 0.170 38.610 38.460 -0.033 0.000 1.108 66 Y HN 0.050 nan 8.280 nan 0.000 0.521 67 E N 0.236 120.483 120.200 0.079 0.000 2.389 67 E HA -0.238 4.420 4.350 0.513 0.000 0.243 67 E C -0.686 175.953 176.600 0.064 0.000 1.154 67 E CA 0.250 56.681 56.400 0.052 0.000 0.723 67 E CB -1.676 28.046 29.700 0.037 0.000 1.261 67 E HN 0.447 nan 8.360 nan 0.000 0.390 68 I N 1.137 121.753 120.570 0.077 0.000 2.325 68 I HA 0.212 4.690 4.170 0.513 0.000 0.291 68 I C -1.911 174.248 176.117 0.070 0.000 1.019 68 I CA -2.153 59.194 61.300 0.078 0.000 1.302 68 I CB 0.575 38.623 38.000 0.081 0.000 1.401 68 I HN -0.174 nan 8.210 nan 0.000 0.485 69 P HA 0.167 nan 4.420 nan 0.000 0.268 69 P C -0.851 176.438 177.300 -0.019 0.000 1.204 69 P CA 0.017 63.126 63.100 0.015 0.000 0.768 69 P CB 0.487 32.214 31.700 0.045 0.000 0.842 70 L N 3.507 124.683 121.223 -0.079 0.000 2.317 70 L HA 0.597 5.245 4.340 0.513 0.000 0.281 70 L C 0.569 177.358 176.870 -0.135 0.000 1.024 70 L CA -0.761 54.047 54.840 -0.054 0.000 0.810 70 L CB 1.574 43.629 42.059 -0.007 0.000 1.240 70 L HN 0.216 nan 8.230 nan 0.000 0.427 71 V N -0.737 119.119 119.914 -0.096 0.000 3.145 71 V HA 0.851 5.278 4.120 0.513 0.000 0.311 71 V C -0.219 175.905 176.094 0.050 0.000 1.238 71 V CA -0.535 61.728 62.300 -0.062 0.000 1.066 71 V CB 1.977 33.687 31.823 -0.187 0.000 1.144 71 V HN 0.783 nan 8.190 nan 0.000 0.465 72 T N -1.575 113.055 114.554 0.127 0.000 2.924 72 T HA 0.558 5.216 4.350 0.513 0.000 0.291 72 T C 0.485 175.276 174.700 0.152 0.000 1.045 72 T CA -0.228 61.939 62.100 0.111 0.000 1.015 72 T CB 1.632 70.546 68.868 0.077 0.000 1.103 72 T HN 0.876 nan 8.240 nan 0.000 0.496 73 L N 0.824 122.108 121.223 0.101 0.000 2.265 73 L HA 0.070 4.718 4.340 0.513 0.000 0.215 73 L C 1.734 178.647 176.870 0.073 0.000 1.117 73 L CA 1.750 56.645 54.840 0.092 0.000 0.782 73 L CB -0.737 41.352 42.059 0.049 0.000 0.914 73 L HN 0.722 nan 8.230 nan 0.000 0.441 74 D N -0.583 119.850 120.400 0.056 0.000 2.312 74 D HA -0.125 4.823 4.640 0.513 0.000 0.211 74 D C 1.827 178.137 176.300 0.017 0.000 0.964 74 D CA 0.879 54.896 54.000 0.029 0.000 0.877 74 D CB 0.289 41.101 40.800 0.019 0.000 0.924 74 D HN 0.559 nan 8.370 nan 0.000 0.515 75 E N -1.401 118.829 120.200 0.049 0.000 2.244 75 E HA 0.057 4.715 4.350 0.513 0.000 0.196 75 E C -0.126 176.359 176.600 -0.192 0.000 0.939 75 E CA 0.277 56.650 56.400 -0.045 0.000 0.884 75 E CB 0.693 30.435 29.700 0.069 0.000 0.850 75 E HN 0.204 nan 8.360 nan 0.000 0.481 76 Y N 0.465 120.797 120.300 0.053 0.000 2.524 76 Y HA 0.244 5.101 4.550 0.511 0.000 0.347 76 Y C -0.169 175.765 175.900 0.057 0.000 1.005 76 Y CA -1.304 56.838 58.100 0.070 0.000 1.025 76 Y CB 1.551 40.079 38.460 0.115 0.000 1.275 76 Y HN -0.200 nan 8.280 nan 0.000 0.460 77 D N 0.986 121.515 120.400 0.215 0.000 2.329 77 D HA 0.342 5.290 4.640 0.513 0.000 0.246 77 D C -0.785 175.608 176.300 0.156 0.000 1.111 77 D CA 0.023 54.110 54.000 0.144 0.000 0.941 77 D CB 1.919 42.775 40.800 0.094 0.000 1.169 77 D HN 0.136 nan 8.370 nan 0.000 0.441 78 V N 2.314 122.291 119.914 0.104 0.000 2.427 78 V HA 0.079 4.507 4.120 0.513 0.000 0.286 78 V C 1.055 177.189 176.094 0.067 0.000 1.034 78 V CA -0.512 61.842 62.300 0.090 0.000 0.893 78 V CB 1.818 33.682 31.823 0.070 0.000 0.982 78 V HN 0.456 nan 8.190 nan 0.000 0.452 79 D N 3.399 123.839 120.400 0.067 0.000 2.110 79 D HA 0.113 5.060 4.640 0.513 0.000 0.202 79 D C 0.319 176.631 176.300 0.019 0.000 0.975 79 D CA 1.634 55.662 54.000 0.047 0.000 0.839 79 D CB 0.573 41.406 40.800 0.054 0.000 0.996 79 D HN 0.393 nan 8.370 nan 0.000 0.464 80 I N 0.320 120.899 120.570 0.016 0.000 2.534 80 I HA 0.376 4.854 4.170 0.513 0.000 0.288 80 I C -0.873 175.181 176.117 -0.104 0.000 1.077 80 I CA -0.920 60.311 61.300 -0.115 0.000 1.051 80 I CB 2.392 40.258 38.000 -0.224 0.000 1.234 80 I HN -0.195 nan 8.210 nan 0.000 0.425 81 A N 6.445 129.178 122.820 -0.145 0.000 2.260 81 A HA 0.813 5.441 4.320 0.513 0.000 0.314 81 A C -1.121 176.378 177.584 -0.141 0.000 1.257 81 A CA -0.210 51.806 52.037 -0.035 0.000 0.871 81 A CB 0.232 19.224 19.000 -0.012 0.000 1.166 81 A HN 0.540 nan 8.150 nan 0.000 0.522 82 F N 1.611 121.539 119.950 -0.037 0.000 2.443 82 F HA 0.608 5.593 4.527 0.764 0.000 0.335 82 F C 0.322 176.079 175.800 -0.073 0.000 1.104 82 F CA -0.056 57.826 58.000 -0.197 0.000 1.013 82 F CB 2.035 40.544 39.000 -0.819 0.000 1.136 82 F HN 0.563 nan 8.300 nan 0.000 0.470 83 D N 0.385 120.899 120.400 0.190 0.000 2.623 83 D HA 0.431 5.379 4.640 0.513 0.000 0.241 83 D C -0.348 175.997 176.300 0.075 0.000 1.241 83 D CA -0.336 53.759 54.000 0.158 0.000 0.788 83 D CB 2.229 43.178 40.800 0.248 0.000 1.413 83 D HN 0.652 nan 8.370 nan 0.000 0.429 84 G N -0.506 108.308 108.800 0.024 0.000 2.532 84 G HA2 0.757 5.025 3.960 0.513 0.000 0.291 84 G HA3 0.757 5.025 3.960 0.513 0.000 0.291 84 G C -1.049 173.798 174.900 -0.089 0.000 1.349 84 G CA 0.015 45.097 45.100 -0.030 0.000 1.038 84 G HN 0.590 nan 8.290 nan 0.000 0.518 85 A N -1.380 121.367 122.820 -0.122 0.000 2.604 85 A HA 0.601 5.229 4.320 0.513 0.000 0.295 85 A C 0.047 177.500 177.584 -0.218 0.000 1.067 85 A CA -0.425 51.501 52.037 -0.185 0.000 0.683 85 A CB 1.244 20.140 19.000 -0.174 0.000 1.281 85 A HN 0.430 nan 8.150 nan 0.000 0.407 86 D N 0.402 120.600 120.400 -0.336 0.000 2.216 86 D HA 0.071 5.019 4.640 0.513 0.000 0.208 86 D C -0.010 175.972 176.300 -0.530 0.000 0.960 86 D CA 1.276 54.934 54.000 -0.571 0.000 0.861 86 D CB 0.595 40.704 40.800 -1.151 0.000 0.985 86 D HN 0.688 nan 8.370 nan 0.000 0.493 87 E N -0.007 119.966 120.200 -0.379 0.000 2.356 87 E HA 0.476 5.134 4.350 0.513 0.000 0.275 87 E C -1.267 175.264 176.600 -0.115 0.000 0.904 87 E CA -0.627 55.649 56.400 -0.206 0.000 0.757 87 E CB 3.537 33.151 29.700 -0.144 0.000 1.232 87 E HN -0.269 nan 8.360 nan 0.000 0.442 88 V N 1.754 121.624 119.914 -0.073 0.000 2.482 88 V HA 0.193 4.621 4.120 0.513 0.000 0.295 88 V C -0.303 175.777 176.094 -0.023 0.000 1.026 88 V CA -0.763 61.511 62.300 -0.044 0.000 0.856 88 V CB 1.601 33.384 31.823 -0.067 0.000 1.001 88 V HN 0.653 nan 8.190 nan 0.000 0.424 89 E N 3.119 123.323 120.200 0.006 0.000 2.290 89 E HA 0.158 4.816 4.350 0.513 0.000 0.277 89 E C 0.775 177.340 176.600 -0.058 0.000 1.035 89 E CA -0.123 56.274 56.400 -0.004 0.000 0.873 89 E CB 0.964 30.688 29.700 0.039 0.000 1.029 89 E HN 0.721 nan 8.360 nan 0.000 0.419 90 E N 1.657 121.827 120.200 -0.051 0.000 2.085 90 E HA -0.207 4.451 4.350 0.513 0.000 0.194 90 E C 1.666 178.212 176.600 -0.091 0.000 0.994 90 E CA 2.058 58.420 56.400 -0.063 0.000 0.801 90 E CB 0.128 29.802 29.700 -0.043 0.000 0.743 90 E HN 0.699 nan 8.360 nan 0.000 0.453 91 T N -2.456 112.035 114.554 -0.105 0.000 3.051 91 T HA -0.012 4.645 4.350 0.513 0.000 0.255 91 T C 1.942 176.519 174.700 -0.205 0.000 1.085 91 T CA 1.120 63.147 62.100 -0.122 0.000 1.109 91 T CB 0.083 68.897 68.868 -0.090 0.000 0.921 91 T HN 0.185 nan 8.240 nan 0.000 0.488 92 T N -0.254 114.112 114.554 -0.313 0.000 2.969 92 T HA 0.354 5.012 4.350 0.513 0.000 0.250 92 T C 1.154 175.518 174.700 -0.560 0.000 1.021 92 T CA 0.017 61.741 62.100 -0.627 0.000 1.003 92 T CB -0.506 67.656 68.868 -1.175 0.000 1.040 92 T HN 0.364 nan 8.240 nan 0.000 0.492 93 L N 0.362 121.408 121.223 -0.294 0.000 4.232 93 L HA -0.139 4.509 4.340 0.513 0.000 0.415 93 L C -0.618 176.259 176.870 0.012 0.000 1.168 93 L CA -0.207 54.549 54.840 -0.139 0.000 0.966 93 L CB -2.474 39.510 42.059 -0.124 0.000 2.052 93 L HN 0.254 nan 8.230 nan 0.000 0.887 94 F N 1.533 121.493 119.950 0.018 0.000 2.459 94 F HA 0.478 5.306 4.527 0.503 0.000 0.346 94 F C 0.918 176.747 175.800 0.049 0.000 1.128 94 F CA -0.418 57.619 58.000 0.061 0.000 1.268 94 F CB 0.407 39.447 39.000 0.067 0.000 1.161 94 F HN -0.130 nan 8.300 nan 0.000 0.583 95 L N 3.322 124.723 121.223 0.296 0.000 2.319 95 L HA 0.624 5.272 4.340 0.513 0.000 0.267 95 L C -0.614 176.335 176.870 0.131 0.000 1.011 95 L CA -0.859 54.063 54.840 0.136 0.000 0.818 95 L CB 2.138 44.225 42.059 0.047 0.000 1.316 95 L HN 0.357 nan 8.230 nan 0.000 0.432 96 I N 1.513 122.092 120.570 0.014 0.000 2.377 96 I HA 0.421 4.899 4.170 0.513 0.000 0.293 96 I C -0.279 175.754 176.117 -0.141 0.000 0.987 96 I CA -0.394 60.908 61.300 0.003 0.000 1.185 96 I CB 1.692 39.727 38.000 0.058 0.000 1.341 96 I HN 0.585 nan 8.210 nan 0.000 0.455 97 K N 2.891 123.228 120.400 -0.104 0.000 2.433 97 K HA 0.723 5.351 4.320 0.513 0.000 0.252 97 K C 0.284 176.893 176.600 0.015 0.000 1.015 97 K CA -0.570 55.612 56.287 -0.174 0.000 0.860 97 K CB 2.101 34.271 32.500 -0.550 0.000 1.359 97 K HN 0.778 nan 8.250 nan 0.000 0.452 98 G N -0.184 108.662 108.800 0.076 0.000 2.168 98 G HA2 -0.201 4.067 3.960 0.513 0.000 0.197 98 G HA3 -0.201 4.067 3.960 0.513 0.000 0.197 98 G C 0.830 175.843 174.900 0.187 0.000 0.997 98 G CA 0.148 45.362 45.100 0.191 0.000 0.658 98 G HN 0.792 nan 8.290 nan 0.000 0.513 99 G N 0.704 109.634 108.800 0.217 0.000 2.469 99 G HA2 0.146 4.414 3.960 0.513 0.000 0.220 99 G HA3 0.146 4.414 3.960 0.513 0.000 0.220 99 G C 1.588 176.582 174.900 0.156 0.000 1.136 99 G CA 1.619 46.885 45.100 0.276 0.000 0.759 99 G HN 1.539 nan 8.290 nan 0.000 0.562 100 G N -0.696 108.178 108.800 0.122 0.000 3.088 100 G HA2 0.389 4.656 3.960 0.513 0.000 0.212 100 G HA3 0.389 4.656 3.960 0.513 0.000 0.212 100 G C 1.230 176.187 174.900 0.095 0.000 1.173 100 G CA 0.451 45.608 45.100 0.095 0.000 0.779 100 G HN 1.389 nan 8.290 nan 0.000 0.540 101 G N -1.347 107.533 108.800 0.134 0.000 2.148 101 G HA2 -0.324 3.944 3.960 0.513 0.000 0.254 101 G HA3 -0.324 3.944 3.960 0.513 0.000 0.254 101 G C 0.652 175.596 174.900 0.073 0.000 0.981 101 G CA 0.443 45.623 45.100 0.133 0.000 0.670 101 G HN 0.576 nan 8.290 nan 0.000 0.528 102 C N 1.323 120.668 119.300 0.075 0.000 2.994 102 C HA 0.337 5.105 4.460 0.513 0.000 0.284 102 C C 2.053 177.025 174.990 -0.031 0.000 1.404 102 C CA 0.061 59.064 59.018 -0.026 0.000 1.775 102 C CB -1.235 26.501 27.740 -0.008 0.000 2.458 102 C HN 0.710 nan 8.230 nan 0.000 0.593 103 H N -0.122 118.982 119.070 0.057 0.000 2.489 103 H HA -0.086 4.775 4.556 0.508 0.000 0.293 103 H C 1.461 176.846 175.328 0.095 0.000 1.066 103 H CA 1.713 57.849 56.048 0.145 0.000 1.305 103 H CB -0.802 29.085 29.762 0.209 0.000 1.386 103 H HN 0.318 nan 8.280 nan 0.000 0.551 104 T N 1.587 115.880 114.554 -0.436 0.000 2.668 104 T HA -0.110 4.548 4.350 0.513 0.000 0.262 104 T C 2.115 176.704 174.700 -0.184 0.000 1.045 104 T CA 1.298 63.217 62.100 -0.302 0.000 1.152 104 T CB -0.030 68.633 68.868 -0.341 0.000 0.864 104 T HN 0.335 nan 8.240 nan 0.000 0.419 105 Q N 0.966 120.668 119.800 -0.164 0.000 2.167 105 Q HA -0.066 4.582 4.340 0.513 0.000 0.202 105 Q C 2.242 178.196 176.000 -0.077 0.000 0.970 105 Q CA 1.122 56.851 55.803 -0.123 0.000 0.855 105 Q CB -0.269 28.387 28.738 -0.137 0.000 0.911 105 Q HN 0.663 nan 8.270 nan 0.000 0.438 106 E N 0.965 121.152 120.200 -0.021 0.000 2.058 106 E HA -0.198 4.460 4.350 0.513 0.000 0.194 106 E C 2.005 178.626 176.600 0.036 0.000 0.997 106 E CA 1.126 57.557 56.400 0.051 0.000 0.801 106 E CB -0.051 29.735 29.700 0.143 0.000 0.746 106 E HN 0.194 nan 8.360 nan 0.000 0.450 107 K N 0.803 121.183 120.400 -0.032 0.000 2.057 107 K HA -0.142 4.486 4.320 0.513 0.000 0.207 107 K C 2.083 178.443 176.600 -0.399 0.000 1.049 107 K CA 0.992 56.979 56.287 -0.499 0.000 0.931 107 K CB -0.061 31.875 32.500 -0.941 0.000 0.714 107 K HN 0.051 nan 8.250 nan 0.000 0.440 108 I N 0.369 120.795 120.570 -0.241 0.000 2.208 108 I HA -0.301 4.177 4.170 0.513 0.000 0.245 108 I C 2.122 178.179 176.117 -0.101 0.000 1.097 108 I CA 1.060 62.266 61.300 -0.156 0.000 1.363 108 I CB -0.124 37.806 38.000 -0.115 0.000 1.051 108 I HN 0.009 nan 8.210 nan 0.000 0.413 109 V N 0.412 120.270 119.914 -0.093 0.000 2.302 109 V HA -0.232 4.196 4.120 0.513 0.000 0.243 109 V C 2.022 178.052 176.094 -0.107 0.000 1.036 109 V CA 1.876 64.138 62.300 -0.063 0.000 1.020 109 V CB -0.597 31.204 31.823 -0.037 0.000 0.657 109 V HN 0.359 nan 8.190 nan 0.000 0.453 110 D N -0.742 119.529 120.400 -0.215 0.000 2.117 110 D HA -0.159 4.789 4.640 0.513 0.000 0.197 110 D C 2.022 178.168 176.300 -0.256 0.000 0.987 110 D CA 1.382 55.076 54.000 -0.510 0.000 0.829 110 D CB -0.266 39.904 40.800 -1.050 0.000 0.961 110 D HN 0.436 nan 8.370 nan 0.000 0.460 111 Y N 0.899 121.019 120.300 -0.301 0.000 2.516 111 Y HA 0.047 4.886 4.550 0.481 0.000 0.291 111 Y C 1.944 177.790 175.900 -0.091 0.000 1.131 111 Y CA 0.322 58.326 58.100 -0.161 0.000 1.281 111 Y CB -0.203 38.157 38.460 -0.166 0.000 1.013 111 Y HN 0.024 nan 8.280 nan 0.000 0.554 112 N N -0.328 118.406 118.700 0.056 0.000 2.356 112 N HA 0.124 5.172 4.740 0.513 0.000 0.178 112 N C 0.600 176.125 175.510 0.025 0.000 1.075 112 N CA 0.354 53.423 53.050 0.033 0.000 0.889 112 N CB 0.222 38.720 38.487 0.019 0.000 0.999 112 N HN 0.062 nan 8.380 nan 0.000 0.464 113 A N 1.160 123.989 122.820 0.015 0.000 2.445 113 A HA 0.035 4.663 4.320 0.513 0.000 0.242 113 A C 1.382 178.984 177.584 0.029 0.000 1.075 113 A CA -0.248 51.802 52.037 0.022 0.000 0.777 113 A CB 0.186 19.192 19.000 0.010 0.000 1.013 113 A HN 0.270 nan 8.150 nan 0.000 0.493 114 N N 0.430 119.145 118.700 0.026 0.000 2.104 114 N HA -0.113 4.935 4.740 0.513 0.000 0.190 114 N C -0.035 175.485 175.510 0.016 0.000 1.024 114 N CA 1.281 54.343 53.050 0.020 0.000 0.853 114 N CB 0.128 38.627 38.487 0.019 0.000 1.008 114 N HN 0.810 nan 8.380 nan 0.000 0.424 115 E N -0.415 119.790 120.200 0.007 0.000 2.234 115 E HA 0.191 4.849 4.350 0.513 0.000 0.266 115 E C -1.671 174.950 176.600 0.036 0.000 0.877 115 E CA -0.649 55.748 56.400 -0.004 0.000 0.758 115 E CB 1.856 31.517 29.700 -0.065 0.000 1.170 115 E HN 0.049 nan 8.360 nan 0.000 0.415 116 F N 3.868 123.746 119.950 -0.119 0.000 2.375 116 F HA 0.385 4.765 4.527 -0.246 0.000 0.361 116 F C -1.326 174.376 175.800 -0.162 0.000 1.117 116 F CA -1.299 56.629 58.000 -0.120 0.000 1.037 116 F CB 0.715 39.716 39.000 0.003 0.000 1.192 116 F HN 0.150 nan 8.300 nan 0.000 0.452 117 V N 6.942 126.709 119.914 -0.245 0.000 2.398 117 V HA 0.437 4.864 4.120 0.513 0.000 0.286 117 V C -0.281 175.598 176.094 -0.360 0.000 1.026 117 V CA -0.880 61.182 62.300 -0.396 0.000 0.868 117 V CB 1.404 32.958 31.823 -0.448 0.000 0.982 117 V HN 0.510 nan 8.190 nan 0.000 0.443 118 V N 6.493 126.156 119.914 -0.420 0.000 2.481 118 V HA 0.449 4.877 4.120 0.513 0.000 0.286 118 V C -0.094 175.925 176.094 -0.126 0.000 1.042 118 V CA -0.468 61.661 62.300 -0.286 0.000 0.928 118 V CB 1.596 33.197 31.823 -0.370 0.000 0.986 118 V HN 0.628 nan 8.190 nan 0.000 0.462 119 L N 6.494 127.681 121.223 -0.060 0.000 2.316 119 L HA 0.752 5.400 4.340 0.513 0.000 0.280 119 L C -0.504 176.344 176.870 -0.037 0.000 1.006 119 L CA -0.630 54.194 54.840 -0.027 0.000 0.836 119 L CB 1.548 43.605 42.059 -0.004 0.000 1.221 119 L HN 0.585 nan 8.230 nan 0.000 0.418 120 V N -0.658 119.232 119.914 -0.041 0.000 3.007 120 V HA 0.603 5.031 4.120 0.513 0.000 0.311 120 V C -0.763 175.313 176.094 -0.029 0.000 1.120 120 V CA -1.036 61.239 62.300 -0.043 0.000 0.980 120 V CB 2.146 33.931 31.823 -0.063 0.000 1.033 120 V HN 0.770 nan 8.190 nan 0.000 0.429 121 D N 0.864 121.249 120.400 -0.025 0.000 2.358 121 D HA 0.215 5.163 4.640 0.513 0.000 0.244 121 D C 1.036 177.321 176.300 -0.025 0.000 1.163 121 D CA 0.087 54.076 54.000 -0.019 0.000 0.945 121 D CB 0.953 41.745 40.800 -0.012 0.000 1.152 121 D HN 0.868 nan 8.370 nan 0.000 0.451 122 E N 0.252 120.440 120.200 -0.019 0.000 2.267 122 E HA -0.270 4.388 4.350 0.513 0.000 0.197 122 E C 1.490 178.078 176.600 -0.021 0.000 0.998 122 E CA 1.159 57.547 56.400 -0.021 0.000 0.830 122 E CB -0.366 29.325 29.700 -0.015 0.000 0.751 122 E HN 0.478 nan 8.360 nan 0.000 0.491 123 S N 0.702 116.392 115.700 -0.017 0.000 2.507 123 S HA -0.042 4.735 4.470 0.513 0.000 0.235 123 S C 1.616 176.201 174.600 -0.026 0.000 0.988 123 S CA 0.371 58.563 58.200 -0.014 0.000 0.944 123 S CB 0.028 63.224 63.200 -0.006 0.000 0.762 123 S HN 0.071 nan 8.310 nan 0.000 0.526 124 K N 0.979 121.353 120.400 -0.043 0.000 2.418 124 K HA 0.307 4.935 4.320 0.513 0.000 0.195 124 K C 0.444 177.008 176.600 -0.060 0.000 1.035 124 K CA -0.010 56.236 56.287 -0.069 0.000 1.003 124 K CB -0.558 31.888 32.500 -0.089 0.000 0.793 124 K HN 0.466 nan 8.250 nan 0.000 0.494 125 L N 1.922 123.120 121.223 -0.041 0.000 2.410 125 L HA 0.083 4.731 4.340 0.513 0.000 0.273 125 L C 0.284 177.143 176.870 -0.019 0.000 1.152 125 L CA -0.535 54.285 54.840 -0.034 0.000 0.855 125 L CB 0.727 42.767 42.059 -0.031 0.000 1.129 125 L HN -0.170 nan 8.230 nan 0.000 0.463 126 V N 0.344 120.250 119.914 -0.013 0.000 2.962 126 V HA 0.428 4.855 4.120 0.513 0.000 0.313 126 V C 0.380 176.478 176.094 0.007 0.000 1.099 126 V CA -0.923 61.381 62.300 0.006 0.000 0.971 126 V CB 2.034 33.871 31.823 0.023 0.000 1.028 126 V HN 0.689 nan 8.190 nan 0.000 0.430 127 K N 0.460 120.869 120.400 0.014 0.000 2.167 127 K HA 0.136 4.763 4.320 0.513 0.000 0.203 127 K C 0.276 176.890 176.600 0.023 0.000 1.052 127 K CA 0.967 57.261 56.287 0.011 0.000 0.956 127 K CB 0.088 32.595 32.500 0.012 0.000 0.735 127 K HN 0.610 nan 8.250 nan 0.000 0.451 128 K N 1.277 121.702 120.400 0.042 0.000 2.613 128 K HA 0.195 4.823 4.320 0.513 0.000 0.248 128 K C -1.474 175.176 176.600 0.083 0.000 0.959 128 K CA -0.572 55.751 56.287 0.061 0.000 0.855 128 K CB 1.019 33.554 32.500 0.058 0.000 1.143 128 K HN -0.145 nan 8.250 nan 0.000 0.437 129 L N 3.803 125.087 121.223 0.102 0.000 2.540 129 L HA 0.278 4.926 4.340 0.513 0.000 0.276 129 L C 1.269 178.217 176.870 0.130 0.000 1.212 129 L CA 2.298 57.211 54.840 0.122 0.000 0.893 129 L CB 0.399 42.555 42.059 0.162 0.000 1.138 129 L HN 0.952 nan 8.230 nan 0.000 0.491 130 G N 2.476 111.367 108.800 0.152 0.000 2.184 130 G HA2 -0.348 3.920 3.960 0.513 0.000 0.264 130 G HA3 -0.348 3.920 3.960 0.513 0.000 0.264 130 G C 0.961 175.988 174.900 0.212 0.000 0.975 130 G CA 0.675 45.883 45.100 0.180 0.000 0.642 130 G HN 0.718 nan 8.290 nan 0.000 0.536 131 E N 0.030 120.335 120.200 0.175 0.000 2.077 131 E HA -0.012 4.646 4.350 0.513 0.000 0.193 131 E C 2.029 178.750 176.600 0.201 0.000 0.989 131 E CA 1.327 57.821 56.400 0.156 0.000 0.800 131 E CB -0.056 29.707 29.700 0.105 0.000 0.746 131 E HN 0.521 nan 8.360 nan 0.000 0.452 132 K N -1.161 119.383 120.400 0.240 0.000 2.438 132 K HA 0.176 4.803 4.320 0.513 0.000 0.205 132 K C -0.963 175.899 176.600 0.436 0.000 1.033 132 K CA -0.325 56.130 56.287 0.281 0.000 1.089 132 K CB 0.847 33.460 32.500 0.188 0.000 0.857 132 K HN -0.036 nan 8.250 nan 0.000 0.522 133 F N 1.975 122.065 119.950 0.234 0.000 2.574 133 F HA 0.354 5.192 4.527 0.519 0.000 0.313 133 F C -2.684 172.995 175.800 -0.201 0.000 1.130 133 F CA -2.358 55.676 58.000 0.057 0.000 0.936 133 F CB 1.815 40.823 39.000 0.013 0.000 1.219 133 F HN -0.162 nan 8.300 nan 0.000 0.445 134 P HA 0.319 nan 4.420 nan 0.000 0.277 134 P C -0.578 176.473 177.300 -0.414 0.000 1.240 134 P CA -0.139 62.337 63.100 -1.040 0.000 0.798 134 P CB 1.553 32.371 31.700 -1.470 0.000 0.979 135 I N 3.459 123.884 120.570 -0.241 0.000 2.396 135 I HA 0.179 4.657 4.170 0.513 0.000 0.289 135 I C -2.022 173.998 176.117 -0.162 0.000 1.056 135 I CA -2.163 59.073 61.300 -0.107 0.000 1.365 135 I CB 0.368 38.330 38.000 -0.063 0.000 1.407 135 I HN 0.138 nan 8.210 nan 0.000 0.509 136 P HA 0.193 nan 4.420 nan 0.000 0.275 136 P C -0.971 176.154 177.300 -0.292 0.000 1.227 136 P CA -0.168 62.799 63.100 -0.223 0.000 0.781 136 P CB 0.960 32.513 31.700 -0.245 0.000 0.906 137 V N 2.604 122.472 119.914 -0.077 0.000 2.524 137 V HA 0.268 4.696 4.120 0.513 0.000 0.297 137 V C 0.018 176.210 176.094 0.163 0.000 1.035 137 V CA -0.677 61.647 62.300 0.039 0.000 0.867 137 V CB 1.551 33.382 31.823 0.013 0.000 1.004 137 V HN 0.494 nan 8.190 nan 0.000 0.426 138 E N 3.834 124.199 120.200 0.275 0.000 2.259 138 E HA 0.620 5.278 4.350 0.513 0.000 0.281 138 E C -1.389 175.256 176.600 0.076 0.000 1.027 138 E CA -0.303 56.182 56.400 0.142 0.000 0.838 138 E CB 1.571 31.284 29.700 0.022 0.000 1.066 138 E HN 0.495 nan 8.360 nan 0.000 0.401 139 V N 5.702 125.652 119.914 0.060 0.000 2.638 139 V HA 0.239 4.667 4.120 0.513 0.000 0.306 139 V C -0.116 176.005 176.094 0.045 0.000 1.052 139 V CA -1.027 61.307 62.300 0.057 0.000 0.885 139 V CB 1.733 33.608 31.823 0.086 0.000 0.999 139 V HN 0.722 nan 8.190 nan 0.000 0.424 140 I N 5.930 126.521 120.570 0.035 0.000 2.742 140 I HA 0.064 4.542 4.170 0.513 0.000 0.287 140 I C -1.145 175.001 176.117 0.048 0.000 1.186 140 I CA -1.318 59.999 61.300 0.030 0.000 1.417 140 I CB 0.735 38.747 38.000 0.021 0.000 1.377 140 I HN 0.471 nan 8.210 nan 0.000 0.556 141 P HA -0.158 nan 4.420 nan 0.000 0.217 141 P C 1.645 178.988 177.300 0.072 0.000 1.148 141 P CA 1.343 64.472 63.100 0.048 0.000 0.828 141 P CB 0.173 31.886 31.700 0.020 0.000 0.783 142 S N -1.003 114.730 115.700 0.054 0.000 2.474 142 S HA -0.022 4.756 4.470 0.513 0.000 0.235 142 S C 1.735 176.376 174.600 0.068 0.000 0.997 142 S CA 0.978 59.212 58.200 0.055 0.000 0.949 142 S CB -0.981 62.239 63.200 0.034 0.000 0.766 142 S HN 0.121 nan 8.310 nan 0.000 0.517 143 A N -0.200 122.664 122.820 0.073 0.000 2.387 143 A HA 0.369 4.997 4.320 0.513 0.000 0.234 143 A C 1.267 178.894 177.584 0.072 0.000 1.253 143 A CA -0.189 51.880 52.037 0.054 0.000 0.894 143 A CB -0.816 18.203 19.000 0.032 0.000 0.963 143 A HN 0.630 nan 8.150 nan 0.000 0.508 144 Y N 1.038 121.340 120.300 0.003 0.000 2.002 144 Y HA -0.383 4.474 4.550 0.512 0.000 0.268 144 Y C 2.445 178.347 175.900 0.004 0.000 1.177 144 Y CA 2.544 60.647 58.100 0.004 0.000 1.111 144 Y CB -0.226 38.236 38.460 0.005 0.000 0.952 144 Y HN 0.328 nan 8.280 nan 0.000 0.491 145 R N 0.339 120.590 120.500 -0.414 0.000 2.073 145 R HA -0.162 4.486 4.340 0.513 0.000 0.234 145 R C 2.218 178.341 176.300 -0.295 0.000 1.134 145 R CA 2.391 58.173 56.100 -0.531 0.000 0.952 145 R CB -0.632 29.540 30.300 -0.213 0.000 0.850 145 R HN 0.518 nan 8.270 nan 0.000 0.433 146 V N -1.932 117.892 119.914 -0.150 0.000 2.667 146 V HA -0.072 4.356 4.120 0.513 0.000 0.252 146 V C 2.082 178.124 176.094 -0.087 0.000 1.065 146 V CA 1.253 63.496 62.300 -0.095 0.000 1.083 146 V CB -0.275 31.520 31.823 -0.048 0.000 0.692 146 V HN 0.094 nan 8.190 nan 0.000 0.468 147 V N 0.034 119.894 119.914 -0.089 0.000 2.453 147 V HA -0.116 4.312 4.120 0.513 0.000 0.247 147 V C 2.620 178.663 176.094 -0.083 0.000 1.048 147 V CA 1.709 63.974 62.300 -0.058 0.000 1.049 147 V CB -0.444 31.370 31.823 -0.015 0.000 0.672 147 V HN 0.399 nan 8.190 nan 0.000 0.457 148 I N 0.391 120.863 120.570 -0.164 0.000 2.151 148 I HA -0.281 4.197 4.170 0.513 0.000 0.243 148 I C 2.644 178.697 176.117 -0.106 0.000 1.080 148 I CA 1.970 63.174 61.300 -0.160 0.000 1.339 148 I CB -1.031 36.783 38.000 -0.309 0.000 1.039 148 I HN 0.369 nan 8.210 nan 0.000 0.409 149 R N 1.048 121.479 120.500 -0.116 0.000 2.080 149 R HA -0.191 4.456 4.340 0.513 0.000 0.236 149 R C 2.379 178.651 176.300 -0.047 0.000 1.137 149 R CA 2.064 58.119 56.100 -0.074 0.000 0.943 149 R CB -0.258 29.999 30.300 -0.072 0.000 0.846 149 R HN 0.306 nan 8.270 nan 0.000 0.431 150 A N 1.116 123.909 122.820 -0.044 0.000 1.902 150 A HA -0.127 4.501 4.320 0.513 0.000 0.217 150 A C 2.276 179.847 177.584 -0.021 0.000 1.181 150 A CA 1.380 53.400 52.037 -0.028 0.000 0.623 150 A CB -0.576 18.409 19.000 -0.025 0.000 0.818 150 A HN 0.388 nan 8.150 nan 0.000 0.443 151 L N -0.440 120.769 121.223 -0.023 0.000 2.093 151 L HA -0.148 4.500 4.340 0.513 0.000 0.208 151 L C 2.816 179.683 176.870 -0.005 0.000 1.085 151 L CA 1.373 56.206 54.840 -0.012 0.000 0.755 151 L CB -0.390 41.661 42.059 -0.012 0.000 0.904 151 L HN 0.335 nan 8.230 nan 0.000 0.435 152 S N -0.375 115.318 115.700 -0.012 0.000 2.368 152 S HA -0.167 4.610 4.470 0.513 0.000 0.224 152 S C 1.775 176.373 174.600 -0.004 0.000 1.029 152 S CA 1.065 59.261 58.200 -0.006 0.000 0.988 152 S CB -0.180 63.011 63.200 -0.015 0.000 0.838 152 S HN 0.436 nan 8.310 nan 0.000 0.462 153 E N 0.965 121.159 120.200 -0.010 0.000 2.130 153 E HA -0.147 4.511 4.350 0.513 0.000 0.196 153 E C 1.640 178.239 176.600 -0.002 0.000 0.998 153 E CA 1.162 57.557 56.400 -0.007 0.000 0.806 153 E CB -0.275 29.419 29.700 -0.011 0.000 0.738 153 E HN 0.503 nan 8.360 nan 0.000 0.459 154 M N -0.965 118.635 119.600 -0.000 0.000 2.618 154 M HA 0.065 4.852 4.480 0.513 0.000 0.240 154 M C 1.071 177.378 176.300 0.011 0.000 1.123 154 M CA 0.743 56.046 55.300 0.004 0.000 1.060 154 M CB 0.756 33.358 32.600 0.003 0.000 1.535 154 M HN 0.317 nan 8.290 nan 0.000 0.507 155 G N -0.021 108.787 108.800 0.013 0.000 2.163 155 G HA2 -0.150 4.118 3.960 0.513 0.000 0.213 155 G HA3 -0.150 4.118 3.960 0.513 0.000 0.213 155 G C 0.194 175.113 174.900 0.032 0.000 0.991 155 G CA -0.366 44.745 45.100 0.020 0.000 0.653 155 G HN 0.612 nan 8.290 nan 0.000 0.518 156 G N -0.519 108.301 108.800 0.033 0.000 2.451 156 G HA2 0.570 4.838 3.960 0.513 0.000 0.303 156 G HA3 0.570 4.838 3.960 0.513 0.000 0.303 156 G C -0.366 174.569 174.900 0.059 0.000 1.166 156 G CA 0.071 45.203 45.100 0.053 0.000 0.884 156 G HN 0.367 nan 8.290 nan 0.000 0.514 157 E N 0.495 120.756 120.200 0.102 0.000 2.073 157 E HA 0.513 5.171 4.350 0.513 0.000 0.269 157 E C -0.426 176.245 176.600 0.119 0.000 0.917 157 E CA -0.654 55.811 56.400 0.108 0.000 0.757 157 E CB 0.852 30.632 29.700 0.133 0.000 1.111 157 E HN 0.505 nan 8.360 nan 0.000 0.410 158 A N 3.946 126.806 122.820 0.067 0.000 2.318 158 A HA 0.619 5.247 4.320 0.513 0.000 0.324 158 A C -0.948 176.674 177.584 0.063 0.000 1.170 158 A CA -0.602 51.462 52.037 0.045 0.000 0.810 158 A CB 1.397 20.407 19.000 0.017 0.000 1.198 158 A HN 0.384 nan 8.150 nan 0.000 0.484 159 V N 3.407 123.359 119.914 0.065 0.000 2.760 159 V HA 0.369 4.797 4.120 0.513 0.000 0.309 159 V C -0.014 176.133 176.094 0.087 0.000 1.077 159 V CA -0.517 61.834 62.300 0.085 0.000 0.910 159 V CB 1.739 33.604 31.823 0.070 0.000 1.008 159 V HN 0.927 nan 8.190 nan 0.000 0.424 160 I N 3.787 124.435 120.570 0.130 0.000 2.618 160 I HA 0.240 4.718 4.170 0.513 0.000 0.284 160 I C 0.812 176.937 176.117 0.014 0.000 1.146 160 I CA -0.035 61.311 61.300 0.075 0.000 1.425 160 I CB 0.292 38.280 38.000 -0.020 0.000 1.383 160 I HN 0.717 nan 8.210 nan 0.000 0.562 161 R N 7.916 128.417 120.500 0.002 0.000 2.267 161 R HA 0.380 5.028 4.340 0.513 0.000 0.319 161 R C -1.213 175.078 176.300 -0.015 0.000 1.067 161 R CA -0.453 55.643 56.100 -0.007 0.000 0.936 161 R CB 0.443 30.741 30.300 -0.004 0.000 1.006 161 R HN 0.661 nan 8.270 nan 0.000 0.452 162 L N 3.029 124.244 121.223 -0.013 0.000 2.360 162 L HA 0.465 5.113 4.340 0.513 0.000 0.271 162 L C 1.033 177.900 176.870 -0.006 0.000 1.057 162 L CA -0.887 53.942 54.840 -0.017 0.000 0.803 162 L CB 1.645 43.695 42.059 -0.016 0.000 1.207 162 L HN 0.724 nan 8.230 nan 0.000 0.445 163 G N -0.206 108.590 108.800 -0.007 0.000 2.476 163 G HA2 0.196 4.464 3.960 0.513 0.000 0.269 163 G HA3 0.196 4.464 3.960 0.513 0.000 0.269 163 G C -0.111 174.791 174.900 0.004 0.000 1.195 163 G CA -0.300 44.801 45.100 0.002 0.000 0.843 163 G HN 0.701 nan 8.290 nan 0.000 0.545 164 D N -0.185 120.221 120.400 0.009 0.000 2.392 164 D HA 0.061 5.009 4.640 0.513 0.000 0.206 164 D C 1.759 178.065 176.300 0.009 0.000 1.046 164 D CA 0.234 54.240 54.000 0.010 0.000 0.865 164 D CB 0.574 41.383 40.800 0.014 0.000 0.969 164 D HN 0.253 nan 8.370 nan 0.000 0.509 165 R N 0.745 121.251 120.500 0.010 0.000 2.535 165 R HA 0.188 4.835 4.340 0.513 0.000 0.323 165 R C 0.162 176.466 176.300 0.007 0.000 0.979 165 R CA -0.013 56.092 56.100 0.009 0.000 1.120 165 R CB 1.018 31.325 30.300 0.012 0.000 1.306 165 R HN 0.200 nan 8.270 nan 0.000 0.540 166 K N -0.383 120.020 120.400 0.005 0.000 2.532 166 K HA 0.465 5.093 4.320 0.513 0.000 0.265 166 K C -0.575 176.023 176.600 -0.003 0.000 0.948 166 K CA -0.972 55.315 56.287 0.001 0.000 0.842 166 K CB 1.886 34.388 32.500 0.002 0.000 1.392 166 K HN -0.344 nan 8.250 nan 0.000 0.436 167 R N 1.151 121.648 120.500 -0.006 0.000 2.490 167 R HA 0.471 5.119 4.340 0.513 0.000 0.280 167 R C 0.600 176.889 176.300 -0.018 0.000 1.077 167 R CA 0.905 56.999 56.100 -0.010 0.000 1.065 167 R CB 0.491 30.785 30.300 -0.010 0.000 1.003 167 R HN 1.028 nan 8.270 nan 0.000 0.470 168 G N 3.476 112.262 108.800 -0.024 0.000 2.660 168 G HA2 -0.207 4.061 3.960 0.513 0.000 0.215 168 G HA3 -0.207 4.061 3.960 0.513 0.000 0.215 168 G C -2.695 172.178 174.900 -0.045 0.000 1.345 168 G CA -1.153 43.923 45.100 -0.041 0.000 0.877 168 G HN 0.418 nan 8.290 nan 0.000 0.549 169 P HA 0.330 nan 4.420 nan 0.000 0.264 169 P C 0.606 177.886 177.300 -0.034 0.000 1.183 169 P CA -0.306 62.753 63.100 -0.068 0.000 0.763 169 P CB 0.618 32.253 31.700 -0.109 0.000 0.807 170 V N 5.189 125.092 119.914 -0.018 0.000 2.788 170 V HA -0.030 4.398 4.120 0.513 0.000 0.307 170 V C 0.745 176.841 176.094 0.003 0.000 1.069 170 V CA 0.738 63.039 62.300 0.001 0.000 1.173 170 V CB -0.210 31.621 31.823 0.013 0.000 0.925 170 V HN 0.361 nan 8.190 nan 0.000 0.492 171 I N 3.877 124.455 120.570 0.012 0.000 2.474 171 I HA 0.352 4.830 4.170 0.513 0.000 0.294 171 I C 0.608 176.740 176.117 0.023 0.000 1.005 171 I CA -0.239 61.070 61.300 0.015 0.000 1.113 171 I CB 1.832 39.842 38.000 0.017 0.000 1.289 171 I HN 0.796 nan 8.210 nan 0.000 0.436 172 T N 0.347 114.906 114.554 0.008 0.000 2.754 172 T HA 0.156 4.814 4.350 0.513 0.000 0.286 172 T C 0.809 175.502 174.700 -0.012 0.000 0.997 172 T CA -0.446 61.645 62.100 -0.014 0.000 0.982 172 T CB 0.943 69.775 68.868 -0.059 0.000 1.027 172 T HN 0.464 nan 8.240 nan 0.000 0.529 173 D N 0.480 120.833 120.400 -0.078 0.000 2.311 173 D HA -0.079 4.868 4.640 0.513 0.000 0.212 173 D C 1.296 177.517 176.300 -0.132 0.000 0.972 173 D CA 0.878 54.776 54.000 -0.170 0.000 0.887 173 D CB -0.169 40.276 40.800 -0.591 0.000 0.915 173 D HN 0.547 nan 8.370 nan 0.000 0.497 174 N N -0.505 118.134 118.700 -0.102 0.000 2.236 174 N HA 0.121 5.169 4.740 0.513 0.000 0.196 174 N C 1.250 176.748 175.510 -0.020 0.000 1.114 174 N CA 0.671 53.679 53.050 -0.069 0.000 0.859 174 N CB 1.452 39.883 38.487 -0.095 0.000 0.982 174 N HN 0.188 nan 8.380 nan 0.000 0.493 175 G N 0.860 109.660 108.800 -0.000 0.000 2.141 175 G HA2 -0.219 4.049 3.960 0.513 0.000 0.231 175 G HA3 -0.219 4.049 3.960 0.513 0.000 0.231 175 G C -0.107 174.795 174.900 0.003 0.000 0.984 175 G CA -0.334 44.773 45.100 0.013 0.000 0.660 175 G HN 0.278 nan 8.290 nan 0.000 0.525 176 N N -0.397 118.300 118.700 -0.005 0.000 2.525 176 N HA 0.759 5.807 4.740 0.513 0.000 0.288 176 N C 0.602 176.115 175.510 0.005 0.000 1.242 176 N CA -0.477 52.572 53.050 -0.001 0.000 0.905 176 N CB 0.785 39.267 38.487 -0.008 0.000 1.258 176 N HN 0.249 nan 8.380 nan 0.000 0.551 177 M N 0.515 120.125 119.600 0.016 0.000 2.513 177 M HA 0.504 5.292 4.480 0.513 0.000 0.291 177 M C -0.222 176.104 176.300 0.043 0.000 1.190 177 M CA -0.441 54.869 55.300 0.016 0.000 0.960 177 M CB 1.068 33.670 32.600 0.004 0.000 1.517 177 M HN 0.234 nan 8.290 nan 0.000 0.499 178 I N 1.370 121.968 120.570 0.046 0.000 2.466 178 I HA 0.426 4.904 4.170 0.513 0.000 0.289 178 I C -1.051 175.101 176.117 0.058 0.000 1.026 178 I CA -0.367 60.977 61.300 0.072 0.000 1.078 178 I CB 1.673 39.719 38.000 0.077 0.000 1.249 178 I HN 0.515 nan 8.210 nan 0.000 0.429 179 I N 5.224 125.833 120.570 0.065 0.000 2.377 179 I HA 0.290 4.768 4.170 0.513 0.000 0.293 179 I C -0.675 175.436 176.117 -0.010 0.000 0.987 179 I CA -0.538 60.795 61.300 0.055 0.000 1.185 179 I CB 1.406 39.456 38.000 0.083 0.000 1.341 179 I HN 0.451 nan 8.210 nan 0.000 0.455 180 D N 6.009 126.378 120.400 -0.052 0.000 2.193 180 D HA 0.342 5.290 4.640 0.513 0.000 0.244 180 D C -0.856 175.346 176.300 -0.164 0.000 1.064 180 D CA -0.081 53.825 54.000 -0.157 0.000 0.845 180 D CB 2.928 43.587 40.800 -0.234 0.000 1.148 180 D HN 0.113 nan 8.370 nan 0.000 0.464 181 V N 3.973 123.765 119.914 -0.202 0.000 2.483 181 V HA 0.370 4.798 4.120 0.513 0.000 0.297 181 V C -1.191 174.790 176.094 -0.187 0.000 1.027 181 V CA -0.690 61.536 62.300 -0.123 0.000 0.855 181 V CB 0.991 32.789 31.823 -0.041 0.000 0.995 181 V HN 0.299 nan 8.190 nan 0.000 0.424 182 F N 7.481 127.414 119.950 -0.028 0.000 2.438 182 F HA 0.606 5.443 4.527 0.516 0.000 0.356 182 F C 0.602 176.402 175.800 0.000 0.000 1.099 182 F CA 0.201 58.191 58.000 -0.015 0.000 1.185 182 F CB 1.070 40.058 39.000 -0.019 0.000 1.115 182 F HN 0.272 nan 8.300 nan 0.000 0.526 183 M N 3.054 122.767 119.600 0.188 0.000 2.550 183 M HA 0.233 5.021 4.480 0.513 0.000 0.292 183 M C -0.712 175.658 176.300 0.117 0.000 1.221 183 M CA -0.808 54.563 55.300 0.118 0.000 0.873 183 M CB 2.393 35.033 32.600 0.067 0.000 1.727 183 M HN 0.421 nan 8.290 nan 0.000 0.459 184 N N 3.042 121.793 118.700 0.085 0.000 2.439 184 N HA 0.319 5.367 4.740 0.513 0.000 0.243 184 N C -1.439 174.109 175.510 0.064 0.000 1.088 184 N CA -0.101 52.993 53.050 0.074 0.000 0.940 184 N CB 0.490 39.010 38.487 0.055 0.000 1.180 184 N HN 0.612 nan 8.380 nan 0.000 0.505 185 I N 3.233 123.847 120.570 0.073 0.000 2.308 185 I HA -0.003 4.475 4.170 0.513 0.000 0.293 185 I C 1.325 177.483 176.117 0.068 0.000 1.078 185 I CA -0.392 60.948 61.300 0.066 0.000 1.292 185 I CB 0.890 38.937 38.000 0.078 0.000 1.423 185 I HN 0.511 nan 8.210 nan 0.000 0.493 186 D N 4.227 124.660 120.400 0.055 0.000 2.146 186 D HA -0.109 4.838 4.640 0.513 0.000 0.209 186 D C 0.417 176.757 176.300 0.068 0.000 0.973 186 D CA 1.345 55.378 54.000 0.055 0.000 0.860 186 D CB 0.399 41.223 40.800 0.040 0.000 1.015 186 D HN 0.449 nan 8.370 nan 0.000 0.465 187 D N -0.608 119.822 120.400 0.050 0.000 2.440 187 D HA 0.390 5.338 4.640 0.513 0.000 0.252 187 D C 0.434 176.729 176.300 -0.008 0.000 1.180 187 D CA -0.334 53.693 54.000 0.045 0.000 0.894 187 D CB 1.421 42.239 40.800 0.030 0.000 1.111 187 D HN 0.071 nan 8.370 nan 0.000 0.544 188 A N 4.197 126.991 122.820 -0.042 0.000 1.930 188 A HA -0.078 4.550 4.320 0.513 0.000 0.217 188 A C 2.164 179.588 177.584 -0.267 0.000 1.175 188 A CA 0.810 52.745 52.037 -0.171 0.000 0.627 188 A CB -0.354 18.479 19.000 -0.280 0.000 0.815 188 A HN 0.702 nan 8.150 nan 0.000 0.443 189 I N -0.673 119.701 120.570 -0.327 0.000 2.179 189 I HA -0.232 4.246 4.170 0.513 0.000 0.242 189 I C 2.563 178.613 176.117 -0.111 0.000 1.088 189 I CA 1.840 62.999 61.300 -0.235 0.000 1.357 189 I CB -0.232 37.666 38.000 -0.170 0.000 1.051 189 I HN 0.389 nan 8.210 nan 0.000 0.409 190 E N 1.199 121.357 120.200 -0.071 0.000 2.107 190 E HA -0.215 4.443 4.350 0.513 0.000 0.191 190 E C 1.967 178.545 176.600 -0.036 0.000 0.982 190 E CA 1.088 57.465 56.400 -0.039 0.000 0.809 190 E CB -0.214 29.475 29.700 -0.018 0.000 0.756 190 E HN 0.304 nan 8.360 nan 0.000 0.459 191 L N 1.101 122.300 121.223 -0.041 0.000 2.056 191 L HA -0.059 4.588 4.340 0.513 0.000 0.207 191 L C 2.238 179.088 176.870 -0.034 0.000 1.078 191 L CA 2.147 56.970 54.840 -0.028 0.000 0.749 191 L CB -0.660 41.388 42.059 -0.018 0.000 0.901 191 L HN 0.283 nan 8.230 nan 0.000 0.433 192 E N -0.273 119.896 120.200 -0.052 0.000 2.070 192 E HA -0.344 4.314 4.350 0.513 0.000 0.197 192 E C 2.257 178.834 176.600 -0.038 0.000 1.004 192 E CA 1.856 58.227 56.400 -0.048 0.000 0.805 192 E CB -0.153 29.510 29.700 -0.061 0.000 0.744 192 E HN 0.539 nan 8.360 nan 0.000 0.451 193 K N 0.306 120.684 120.400 -0.037 0.000 2.057 193 K HA -0.184 4.444 4.320 0.513 0.000 0.207 193 K C 2.044 178.631 176.600 -0.022 0.000 1.049 193 K CA 1.708 57.979 56.287 -0.027 0.000 0.931 193 K CB 0.019 32.504 32.500 -0.025 0.000 0.714 193 K HN 0.155 nan 8.250 nan 0.000 0.440 194 E N 0.362 120.550 120.200 -0.020 0.000 2.072 194 E HA -0.153 4.505 4.350 0.513 0.000 0.191 194 E C 2.077 178.669 176.600 -0.014 0.000 0.985 194 E CA 1.189 57.580 56.400 -0.015 0.000 0.801 194 E CB -0.043 29.650 29.700 -0.012 0.000 0.750 194 E HN 0.366 nan 8.360 nan 0.000 0.452 195 I N 1.677 122.238 120.570 -0.016 0.000 2.252 195 I HA -0.244 4.234 4.170 0.513 0.000 0.245 195 I C 1.900 178.010 176.117 -0.012 0.000 1.102 195 I CA 0.687 61.980 61.300 -0.013 0.000 1.385 195 I CB -0.249 37.742 38.000 -0.015 0.000 1.064 195 I HN 0.059 nan 8.210 nan 0.000 0.414 196 N N 0.905 119.595 118.700 -0.018 0.000 2.364 196 N HA -0.180 4.868 4.740 0.513 0.000 0.183 196 N C 1.431 176.932 175.510 -0.015 0.000 1.022 196 N CA 1.055 54.094 53.050 -0.019 0.000 0.883 196 N CB -0.531 37.939 38.487 -0.029 0.000 0.965 196 N HN 0.290 nan 8.380 nan 0.000 0.438 197 N N 0.420 119.112 118.700 -0.014 0.000 2.398 197 N HA 0.137 5.185 4.740 0.513 0.000 0.188 197 N C -0.349 175.155 175.510 -0.010 0.000 1.122 197 N CA -0.051 52.992 53.050 -0.012 0.000 0.866 197 N CB 0.136 38.616 38.487 -0.012 0.000 0.970 197 N HN 0.182 nan 8.380 nan 0.000 0.462 198 I N 2.008 122.572 120.570 -0.009 0.000 2.452 198 I HA 0.145 4.623 4.170 0.513 0.000 0.287 198 I C -1.983 174.130 176.117 -0.007 0.000 1.079 198 I CA -1.831 59.464 61.300 -0.009 0.000 1.387 198 I CB 0.801 38.796 38.000 -0.009 0.000 1.404 198 I HN -0.078 nan 8.210 nan 0.000 0.522 199 P HA 0.077 nan 4.420 nan 0.000 0.264 199 P C 0.802 178.101 177.300 -0.001 0.000 1.193 199 P CA 0.563 63.660 63.100 -0.005 0.000 0.763 199 P CB 0.733 32.430 31.700 -0.005 0.000 0.810 200 G N 1.441 110.243 108.800 0.003 0.000 2.254 200 G HA2 -0.203 4.065 3.960 0.513 0.000 0.225 200 G HA3 -0.203 4.065 3.960 0.513 0.000 0.225 200 G C -0.001 174.908 174.900 0.015 0.000 1.003 200 G CA -0.255 44.851 45.100 0.011 0.000 0.622 200 G HN 0.527 nan 8.290 nan 0.000 0.507 201 V N 1.921 121.841 119.914 0.010 0.000 2.488 201 V HA 0.402 4.830 4.120 0.513 0.000 0.277 201 V C 1.677 177.775 176.094 0.006 0.000 1.046 201 V CA 0.248 62.557 62.300 0.015 0.000 0.986 201 V CB 1.511 33.340 31.823 0.011 0.000 0.989 201 V HN 0.167 nan 8.190 nan 0.000 0.475 202 V N 3.275 123.195 119.914 0.009 0.000 2.426 202 V HA 0.157 4.585 4.120 0.513 0.000 0.242 202 V C 0.589 176.672 176.094 -0.019 0.000 1.036 202 V CA 1.144 63.436 62.300 -0.013 0.000 1.044 202 V CB 0.144 31.950 31.823 -0.028 0.000 0.688 202 V HN 0.930 nan 8.190 nan 0.000 0.462 203 E N -0.251 119.961 120.200 0.020 0.000 2.416 203 E HA 0.385 5.042 4.350 0.513 0.000 0.280 203 E C -1.358 175.349 176.600 0.179 0.000 1.055 203 E CA -0.683 55.739 56.400 0.037 0.000 0.825 203 E CB 1.531 31.215 29.700 -0.026 0.000 1.312 203 E HN 0.471 nan 8.360 nan 0.000 0.452 204 N N -0.690 118.076 118.700 0.110 0.000 2.405 204 N HA 0.577 5.625 4.740 0.513 0.000 0.285 204 N C 0.365 175.853 175.510 -0.038 0.000 1.262 204 N CA -0.561 52.491 53.050 0.005 0.000 0.773 204 N CB 1.602 40.070 38.487 -0.031 0.000 1.490 204 N HN 0.411 nan 8.380 nan 0.000 0.486 205 G N -0.493 108.177 108.800 -0.217 0.000 2.985 205 G HA2 0.152 4.420 3.960 0.513 0.000 0.209 205 G HA3 0.152 4.420 3.960 0.513 0.000 0.209 205 G C 0.108 175.168 174.900 0.266 0.000 1.165 205 G CA -0.198 44.903 45.100 0.000 0.000 0.776 205 G HN 0.550 nan 8.290 nan 0.000 0.541 206 I N 1.074 121.742 120.570 0.163 0.000 2.533 206 I HA 0.235 4.713 4.170 0.513 0.000 0.284 206 I C -0.540 175.775 176.117 0.330 0.000 1.109 206 I CA 0.046 61.466 61.300 0.200 0.000 1.412 206 I CB 0.582 38.612 38.000 0.050 0.000 1.396 206 I HN -0.086 nan 8.210 nan 0.000 0.543 207 F N 3.628 123.648 119.950 0.116 0.000 2.482 207 F HA 0.282 5.096 4.527 0.478 0.000 0.331 207 F C 0.952 176.894 175.800 0.236 0.000 1.115 207 F CA -0.601 57.569 58.000 0.283 0.000 0.955 207 F CB 2.030 41.258 39.000 0.380 0.000 1.136 207 F HN 0.485 nan 8.300 nan 0.000 0.452 208 T N -1.569 113.182 114.554 0.329 0.000 3.111 208 T HA 0.156 4.814 4.350 0.513 0.000 0.284 208 T C -0.049 174.740 174.700 0.148 0.000 0.983 208 T CA -0.421 61.748 62.100 0.115 0.000 0.900 208 T CB 0.000 68.681 68.868 -0.311 0.000 1.132 208 T HN 0.478 nan 8.240 nan 0.000 0.531 209 K N 1.804 122.237 120.400 0.056 0.000 2.579 209 K HA 0.594 5.222 4.320 0.513 0.000 0.225 209 K C -1.710 175.025 176.600 0.224 0.000 0.992 209 K CA -0.477 55.760 56.287 -0.084 0.000 1.018 209 K CB 1.254 33.358 32.500 -0.661 0.000 1.249 209 K HN 0.096 nan 8.250 nan 0.000 0.489 210 V N 3.501 123.505 119.914 0.151 0.000 2.588 210 V HA 0.177 4.605 4.120 0.513 0.000 0.304 210 V C 0.170 176.226 176.094 -0.063 0.000 1.042 210 V CA -0.694 61.592 62.300 -0.022 0.000 0.877 210 V CB 1.826 33.558 31.823 -0.152 0.000 0.996 210 V HN 0.750 nan 8.190 nan 0.000 0.425 211 D N 2.625 122.962 120.400 -0.106 0.000 2.197 211 D HA 0.077 5.025 4.640 0.513 0.000 0.212 211 D C 0.594 176.826 176.300 -0.114 0.000 0.963 211 D CA 0.990 54.945 54.000 -0.076 0.000 0.864 211 D CB 0.637 41.411 40.800 -0.044 0.000 1.009 211 D HN 0.698 nan 8.370 nan 0.000 0.479 212 K N -0.726 119.568 120.400 -0.177 0.000 2.579 212 K HA 0.505 5.132 4.320 0.513 0.000 0.284 212 K C -1.631 174.847 176.600 -0.204 0.000 0.990 212 K CA -0.807 55.386 56.287 -0.158 0.000 0.880 212 K CB 2.147 34.584 32.500 -0.106 0.000 1.488 212 K HN -0.265 nan 8.250 nan 0.000 0.425 213 V N 1.982 121.806 119.914 -0.151 0.000 2.444 213 V HA 0.351 4.779 4.120 0.513 0.000 0.294 213 V C -1.074 174.968 176.094 -0.087 0.000 1.022 213 V CA -0.938 61.277 62.300 -0.142 0.000 0.850 213 V CB 1.237 32.981 31.823 -0.131 0.000 0.992 213 V HN 0.559 nan 8.190 nan 0.000 0.426 214 L N 5.881 127.064 121.223 -0.066 0.000 2.264 214 L HA 0.564 5.212 4.340 0.513 0.000 0.289 214 L C -0.114 176.737 176.870 -0.032 0.000 1.044 214 L CA 0.007 54.828 54.840 -0.030 0.000 0.807 214 L CB 1.653 43.715 42.059 0.005 0.000 1.192 214 L HN 0.445 nan 8.230 nan 0.000 0.425 215 V N 2.628 122.525 119.914 -0.028 0.000 2.378 215 V HA 0.603 5.031 4.120 0.513 0.000 0.288 215 V C 0.645 176.729 176.094 -0.017 0.000 1.016 215 V CA -0.896 61.388 62.300 -0.028 0.000 0.840 215 V CB 1.451 33.254 31.823 -0.033 0.000 0.994 215 V HN 0.840 nan 8.190 nan 0.000 0.431 216 G N 3.149 111.941 108.800 -0.013 0.000 2.358 216 G HA2 0.529 4.797 3.960 0.513 0.000 0.273 216 G HA3 0.529 4.797 3.960 0.513 0.000 0.273 216 G C 0.171 175.065 174.900 -0.010 0.000 1.215 216 G CA 0.295 45.391 45.100 -0.008 0.000 0.910 216 G HN 0.835 nan 8.290 nan 0.000 0.467 217 T N -0.498 114.051 114.554 -0.008 0.000 2.888 217 T HA 0.430 5.088 4.350 0.513 0.000 0.288 217 T C 1.181 175.877 174.700 -0.006 0.000 1.063 217 T CA -0.877 61.218 62.100 -0.008 0.000 1.010 217 T CB 1.907 70.769 68.868 -0.010 0.000 1.214 217 T HN 0.299 nan 8.240 nan 0.000 0.533 218 K N 0.270 120.667 120.400 -0.005 0.000 2.147 218 K HA -0.025 4.602 4.320 0.513 0.000 0.205 218 K C 2.127 178.725 176.600 -0.004 0.000 1.049 218 K CA 1.355 57.639 56.287 -0.004 0.000 0.936 218 K CB -0.103 32.395 32.500 -0.003 0.000 0.722 218 K HN 0.517 nan 8.250 nan 0.000 0.446 219 K N -0.343 120.055 120.400 -0.005 0.000 2.116 219 K HA 0.035 4.663 4.320 0.513 0.000 0.203 219 K C 1.181 177.778 176.600 -0.004 0.000 1.052 219 K CA 0.938 57.222 56.287 -0.005 0.000 0.952 219 K CB 0.328 32.825 32.500 -0.006 0.000 0.729 219 K HN 0.319 nan 8.250 nan 0.000 0.446 220 G N -0.208 108.589 108.800 -0.005 0.000 2.600 220 G HA2 0.129 4.397 3.960 0.513 0.000 0.103 220 G HA3 0.129 4.397 3.960 0.513 0.000 0.103 220 G C -1.682 173.216 174.900 -0.004 0.000 1.090 220 G CA -0.733 44.365 45.100 -0.004 0.000 1.090 220 G HN -0.120 nan 8.290 nan 0.000 0.500 221 V N 1.990 121.902 119.914 -0.003 0.000 2.409 221 V HA 0.502 4.929 4.120 0.513 0.000 0.290 221 V C -0.111 175.979 176.094 -0.007 0.000 1.017 221 V CA -0.646 61.651 62.300 -0.004 0.000 0.841 221 V CB 1.207 33.032 31.823 0.003 0.000 1.003 221 V HN 0.943 nan 8.190 nan 0.000 0.426 222 K N 2.268 122.661 120.400 -0.012 0.000 2.118 222 K HA 0.725 5.353 4.320 0.513 0.000 0.267 222 K C -0.406 176.181 176.600 -0.022 0.000 0.991 222 K CA -0.434 55.843 56.287 -0.017 0.000 0.916 222 K CB 1.496 33.984 32.500 -0.020 0.000 1.041 222 K HN 0.435 nan 8.250 nan 0.000 0.455 223 T N 3.202 117.742 114.554 -0.023 0.000 2.795 223 T HA 0.363 5.021 4.350 0.513 0.000 0.282 223 T C -0.393 174.283 174.700 -0.041 0.000 0.980 223 T CA -0.761 61.321 62.100 -0.031 0.000 1.012 223 T CB 0.371 69.224 68.868 -0.025 0.000 0.936 223 T HN 0.395 nan 8.240 nan 0.000 0.457 224 L N 3.371 124.561 121.223 -0.055 0.000 2.322 224 L HA 0.718 5.366 4.340 0.513 0.000 0.281 224 L C -0.086 176.741 176.870 -0.072 0.000 1.014 224 L CA -0.851 53.951 54.840 -0.063 0.000 0.815 224 L CB 1.697 43.713 42.059 -0.071 0.000 1.247 224 L HN 0.478 nan 8.230 nan 0.000 0.421 225 K N 2.600 122.960 120.400 -0.066 0.000 2.542 225 K HA 0.427 5.055 4.320 0.513 0.000 0.259 225 K C -1.068 175.493 176.600 -0.065 0.000 0.932 225 K CA -0.783 55.464 56.287 -0.068 0.000 0.820 225 K CB 2.258 34.724 32.500 -0.056 0.000 1.345 225 K HN 0.403 nan 8.250 nan 0.000 0.432 226 K N 0.000 120.359 120.400 -0.069 0.000 2.780 226 K HA 0.000 4.628 4.320 0.513 0.000 0.191 226 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 226 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543