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 2r2d_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGNKLFVLDL GEIRVDENFI IANSTFVTPQ KPTVSSRLID IPVSAYLIQC DATA SEQUENCE TDATVLYDTG CHPECMGTNG RWPAQSQLNA PYIGASECNL PERLRQLGLS DATA SEQUENCE PDDISTVVLS HLHNDHAGCV EYFGKSRLIA HEDEFATAVR YFATGDHSSP DATA SEQUENCE YIVKDIEAWL ATPRNWDLVG RDERERELAP GVNLLNFGTG HASGMLGLAV DATA SEQUENCE RLEKQPGFLL VSDACYTATN YGPPARRAGV LHDTIGYDRT VSHIRQYAES DATA SEQUENCE RSLTVLFGHD REQFASLIKS TDGFYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 G N 0.043 108.873 108.800 0.051 0.000 3.022 2 G HA2 0.358 4.319 3.960 0.000 0.000 0.157 2 G HA3 0.358 4.319 3.960 0.000 0.000 0.157 2 G C -0.320 174.613 174.900 0.055 0.000 1.468 2 G CA -0.321 44.807 45.100 0.046 0.000 1.058 2 G HN 0.627 nan 8.290 nan 0.000 0.581 3 N N 1.468 120.203 118.700 0.058 0.000 2.412 3 N HA 0.122 4.863 4.740 0.000 0.000 0.254 3 N C -0.351 175.213 175.510 0.090 0.000 1.232 3 N CA 0.500 53.592 53.050 0.071 0.000 0.880 3 N CB 0.736 39.265 38.487 0.070 0.000 1.076 3 N HN 0.233 nan 8.380 nan 0.000 0.458 4 K N 1.949 122.400 120.400 0.085 0.000 2.244 4 K HA 0.375 4.695 4.320 0.000 0.000 0.260 4 K C -0.572 176.078 176.600 0.084 0.000 0.951 4 K CA -0.722 55.587 56.287 0.037 0.000 0.826 4 K CB 2.040 34.449 32.500 -0.153 0.000 1.108 4 K HN 0.316 nan 8.250 nan 0.000 0.433 5 L N 4.420 125.672 121.223 0.048 0.000 2.298 5 L HA 0.487 4.827 4.340 0.000 0.000 0.284 5 L C -1.526 175.390 176.870 0.076 0.000 1.013 5 L CA -0.568 54.359 54.840 0.145 0.000 0.824 5 L CB 0.115 42.257 42.059 0.140 0.000 1.221 5 L HN 0.423 nan 8.230 nan 0.000 0.418 6 F N 4.252 124.333 119.950 0.218 0.000 2.436 6 F HA 0.429 4.956 4.527 0.000 0.000 0.340 6 F C 0.478 176.394 175.800 0.193 0.000 1.113 6 F CA -0.854 57.279 58.000 0.221 0.000 1.022 6 F CB 1.722 40.801 39.000 0.131 0.000 1.128 6 F HN 0.069 nan 8.300 nan 0.000 0.466 7 V N 5.265 125.376 119.914 0.328 0.000 2.368 7 V HA 0.257 4.377 4.120 0.000 0.000 0.266 7 V C 0.035 176.199 176.094 0.117 0.000 1.045 7 V CA -0.616 61.791 62.300 0.179 0.000 0.899 7 V CB 0.604 32.538 31.823 0.185 0.000 1.006 7 V HN 0.512 nan 8.190 nan 0.000 0.470 8 L N 4.216 125.446 121.223 0.012 0.000 2.276 8 L HA 0.457 4.797 4.340 0.000 0.000 0.286 8 L C 0.276 177.230 176.870 0.140 0.000 1.061 8 L CA -0.339 54.531 54.840 0.051 0.000 0.807 8 L CB 0.918 42.975 42.059 -0.003 0.000 1.177 8 L HN 0.496 nan 8.230 nan 0.000 0.429 9 D N 4.560 125.084 120.400 0.206 0.000 2.393 9 D HA 0.198 4.838 4.640 0.000 0.000 0.232 9 D C 0.251 176.651 176.300 0.166 0.000 1.192 9 D CA -0.046 54.147 54.000 0.322 0.000 0.882 9 D CB 1.038 41.993 40.800 0.259 0.000 1.038 9 D HN 0.444 nan 8.370 nan 0.000 0.499 10 L N 3.276 124.567 121.223 0.113 0.000 2.872 10 L HA 0.369 4.709 4.340 0.000 0.000 0.245 10 L C 1.343 178.332 176.870 0.198 0.000 1.211 10 L CA -0.251 54.643 54.840 0.090 0.000 1.013 10 L CB -0.245 41.820 42.059 0.011 0.000 1.326 10 L HN 0.614 nan 8.230 nan 0.000 0.525 11 G N 0.749 109.652 108.800 0.171 0.000 2.482 11 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 11 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 11 G C -0.666 174.267 174.900 0.056 0.000 1.271 11 G CA -0.655 44.518 45.100 0.122 0.000 0.944 11 G HN 0.237 nan 8.290 nan 0.000 0.568 12 E N -0.961 119.198 120.200 -0.068 0.000 2.408 12 E HA 0.623 4.973 4.350 0.000 0.000 0.275 12 E C -0.905 175.668 176.600 -0.044 0.000 0.935 12 E CA -0.985 55.388 56.400 -0.046 0.000 0.775 12 E CB 2.104 31.765 29.700 -0.065 0.000 1.277 12 E HN 0.442 nan 8.360 nan 0.000 0.455 13 I N 1.437 122.011 120.570 0.005 0.000 2.569 13 I HA 0.409 4.579 4.170 0.000 0.000 0.296 13 I C -0.291 175.818 176.117 -0.012 0.000 1.028 13 I CA -0.655 60.664 61.300 0.033 0.000 1.082 13 I CB 1.757 39.777 38.000 0.032 0.000 1.264 13 I HN 0.442 nan 8.210 nan 0.000 0.429 14 R N 4.196 124.699 120.500 0.006 0.000 2.265 14 R HA 0.737 5.077 4.340 0.000 0.000 0.328 14 R C -1.636 174.675 176.300 0.018 0.000 0.969 14 R CA -0.335 55.768 56.100 0.005 0.000 0.832 14 R CB 1.417 31.719 30.300 0.004 0.000 1.139 14 R HN 0.530 nan 8.270 nan 0.000 0.457 15 V N 3.364 123.290 119.914 0.021 0.000 3.120 15 V HA 0.204 4.324 4.120 0.000 0.000 0.303 15 V C -1.335 174.829 176.094 0.117 0.000 1.238 15 V CA -0.975 61.359 62.300 0.057 0.000 1.008 15 V CB 2.202 34.021 31.823 -0.007 0.000 1.064 15 V HN 0.896 nan 8.190 nan 0.000 0.434 16 D N 3.156 123.692 120.400 0.226 0.000 2.487 16 D HA -0.023 4.617 4.640 0.000 0.000 0.243 16 D C 1.091 177.477 176.300 0.144 0.000 1.154 16 D CA 0.987 55.092 54.000 0.175 0.000 0.876 16 D CB 1.444 42.341 40.800 0.162 0.000 1.161 16 D HN 0.812 nan 8.370 nan 0.000 0.478 17 E N 3.327 123.562 120.200 0.059 0.000 2.171 17 E HA -0.252 4.098 4.350 0.000 0.000 0.197 17 E C 1.217 177.835 176.600 0.030 0.000 0.997 17 E CA 1.042 57.468 56.400 0.045 0.000 0.810 17 E CB 0.064 29.779 29.700 0.025 0.000 0.738 17 E HN 0.574 nan 8.360 nan 0.000 0.467 18 N N -1.008 117.661 118.700 -0.052 0.000 2.272 18 N HA -0.152 4.588 4.740 0.000 0.000 0.185 18 N C 1.223 176.643 175.510 -0.149 0.000 1.014 18 N CA 0.809 53.781 53.050 -0.129 0.000 0.870 18 N CB -0.084 38.265 38.487 -0.230 0.000 0.975 18 N HN 0.148 nan 8.380 nan 0.000 0.433 19 F N 0.482 120.461 119.950 0.049 0.000 2.259 19 F HA -0.026 4.501 4.527 0.000 0.000 0.298 19 F C 1.908 177.806 175.800 0.163 0.000 1.088 19 F CA 0.544 58.590 58.000 0.078 0.000 1.358 19 F CB -0.007 39.016 39.000 0.038 0.000 1.040 19 F HN 0.068 nan 8.300 nan 0.000 0.505 20 I N -0.572 120.161 120.570 0.272 0.000 2.494 20 I HA 0.020 4.190 4.170 0.000 0.000 0.250 20 I C 0.308 176.607 176.117 0.303 0.000 1.112 20 I CA 0.962 62.427 61.300 0.276 0.000 1.438 20 I CB -0.571 37.455 38.000 0.043 0.000 1.111 20 I HN -0.127 nan 8.210 nan 0.000 0.431 21 I N 1.052 121.721 120.570 0.165 0.000 2.466 21 I HA 0.372 4.542 4.170 0.000 0.000 0.279 21 I C 0.254 176.417 176.117 0.077 0.000 1.033 21 I CA -0.306 61.067 61.300 0.120 0.000 1.123 21 I CB 1.467 39.522 38.000 0.091 0.000 1.237 21 I HN -0.067 nan 8.210 nan 0.000 0.460 22 A N 4.481 127.338 122.820 0.062 0.000 2.511 22 A HA 0.253 4.573 4.320 0.000 0.000 0.242 22 A C 0.885 178.497 177.584 0.046 0.000 1.069 22 A CA 0.272 52.325 52.037 0.026 0.000 0.763 22 A CB -0.477 18.524 19.000 0.002 0.000 1.001 22 A HN 0.962 nan 8.150 nan 0.000 0.498 23 N N 0.513 119.242 118.700 0.048 0.000 2.714 23 N HA -0.263 4.477 4.740 0.000 0.000 0.250 23 N C 1.052 176.702 175.510 0.233 0.000 1.117 23 N CA 0.739 53.881 53.050 0.154 0.000 0.719 23 N CB -1.388 37.147 38.487 0.081 0.000 1.081 23 N HN 0.886 nan 8.380 nan 0.000 0.557 24 S N -2.285 113.483 115.700 0.113 0.000 2.402 24 S HA -0.077 4.393 4.470 0.000 0.000 0.229 24 S C 0.851 175.452 174.600 0.002 0.000 1.021 24 S CA 0.994 59.234 58.200 0.067 0.000 0.974 24 S CB 0.296 63.519 63.200 0.038 0.000 0.800 24 S HN 0.286 nan 8.310 nan 0.000 0.484 25 T N 2.677 117.234 114.554 0.006 0.000 2.861 25 T HA 0.685 5.035 4.350 0.000 0.000 0.287 25 T C -0.932 173.787 174.700 0.031 0.000 1.003 25 T CA -0.704 61.339 62.100 -0.095 0.000 0.977 25 T CB 1.393 70.215 68.868 -0.076 0.000 0.996 25 T HN 0.410 nan 8.240 nan 0.000 0.448 26 F N 0.221 120.155 119.950 -0.027 0.000 2.654 26 F HA 0.764 5.291 4.527 0.000 0.000 0.308 26 F C -0.451 175.337 175.800 -0.020 0.000 1.108 26 F CA -1.765 56.218 58.000 -0.028 0.000 0.957 26 F CB 0.463 39.447 39.000 -0.028 0.000 1.309 26 F HN 0.470 nan 8.300 nan 0.000 0.446 27 V N 0.047 120.067 119.914 0.177 0.000 2.834 27 V HA 0.896 5.016 4.120 0.000 0.000 0.301 27 V C -0.149 176.056 176.094 0.184 0.000 1.066 27 V CA 0.381 62.739 62.300 0.097 0.000 1.052 27 V CB 0.950 32.808 31.823 0.059 0.000 1.021 27 V HN 1.323 nan 8.190 nan 0.000 0.480 28 T N -0.214 114.400 114.554 0.100 0.000 2.864 28 T HA 0.604 4.954 4.350 0.000 0.000 0.299 28 T C -2.381 172.352 174.700 0.055 0.000 1.166 28 T CA -1.539 60.628 62.100 0.111 0.000 1.007 28 T CB 1.711 70.652 68.868 0.122 0.000 1.219 28 T HN 0.389 nan 8.240 nan 0.000 0.506 29 P HA -0.088 nan 4.420 nan 0.000 0.218 29 P C 1.595 178.907 177.300 0.020 0.000 1.148 29 P CA 0.898 64.015 63.100 0.029 0.000 0.822 29 P CB 0.180 31.895 31.700 0.026 0.000 0.784 30 Q N 0.128 119.941 119.800 0.021 0.000 2.046 30 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 30 Q C 0.240 176.240 176.000 0.000 0.000 0.975 30 Q CA 1.319 57.128 55.803 0.010 0.000 0.836 30 Q CB 0.046 28.791 28.738 0.011 0.000 0.896 30 Q HN 0.196 nan 8.270 nan 0.000 0.428 31 K N 0.748 121.145 120.400 -0.005 0.000 2.679 31 K HA 0.248 4.568 4.320 0.000 0.000 0.188 31 K C -2.274 174.317 176.600 -0.016 0.000 1.055 31 K CA -1.290 54.984 56.287 -0.021 0.000 1.006 31 K CB 1.720 34.191 32.500 -0.048 0.000 1.317 31 K HN 0.154 nan 8.250 nan 0.000 0.584 32 P HA -0.075 nan 4.420 nan 0.000 0.245 32 P C 0.723 178.022 177.300 -0.000 0.000 1.206 32 P CA 0.854 63.957 63.100 0.006 0.000 0.781 32 P CB 0.240 31.945 31.700 0.009 0.000 0.994 33 T N -3.318 111.230 114.554 -0.009 0.000 3.085 33 T HA 0.218 4.568 4.350 0.000 0.000 0.264 33 T C 0.722 175.412 174.700 -0.016 0.000 1.019 33 T CA -0.311 61.783 62.100 -0.009 0.000 0.910 33 T CB -0.903 67.960 68.868 -0.008 0.000 1.059 33 T HN -0.079 nan 8.240 nan 0.000 0.542 34 V N 1.399 121.296 119.914 -0.028 0.000 2.924 34 V HA 0.749 4.869 4.120 0.000 0.000 0.305 34 V C 0.126 176.201 176.094 -0.031 0.000 1.073 34 V CA -0.685 61.591 62.300 -0.040 0.000 1.098 34 V CB 0.896 32.675 31.823 -0.074 0.000 1.000 34 V HN 0.570 nan 8.190 nan 0.000 0.484 35 S N 2.051 117.733 115.700 -0.030 0.000 2.600 35 S HA 0.662 5.132 4.470 0.000 0.000 0.300 35 S C -0.137 174.447 174.600 -0.027 0.000 1.087 35 S CA -0.198 57.989 58.200 -0.021 0.000 0.965 35 S CB 1.587 64.780 63.200 -0.011 0.000 1.089 35 S HN 1.302 nan 8.310 nan 0.000 0.496 36 S N 0.394 116.081 115.700 -0.023 0.000 2.626 36 S HA 0.535 5.005 4.470 0.000 0.000 0.257 36 S C 0.062 174.656 174.600 -0.011 0.000 1.288 36 S CA -0.757 57.429 58.200 -0.024 0.000 0.980 36 S CB 0.105 63.285 63.200 -0.032 0.000 0.975 36 S HN 0.907 nan 8.310 nan 0.000 0.577 37 R N 0.714 121.212 120.500 -0.004 0.000 2.795 37 R HA 0.576 4.916 4.340 0.000 0.000 0.275 37 R C -1.420 174.892 176.300 0.020 0.000 0.981 37 R CA -0.942 55.162 56.100 0.007 0.000 0.917 37 R CB 0.514 30.816 30.300 0.004 0.000 1.202 37 R HN 0.483 nan 8.270 nan 0.000 0.469 38 L N 3.330 124.569 121.223 0.026 0.000 2.367 38 L HA 0.408 4.748 4.340 0.000 0.000 0.275 38 L C 0.385 177.270 176.870 0.025 0.000 1.129 38 L CA -0.530 54.330 54.840 0.033 0.000 0.839 38 L CB 0.631 42.709 42.059 0.032 0.000 1.133 38 L HN 0.573 nan 8.230 nan 0.000 0.453 39 I N -1.743 118.843 120.570 0.026 0.000 2.846 39 I HA 0.581 4.751 4.170 0.000 0.000 0.307 39 I C -1.162 174.961 176.117 0.010 0.000 1.053 39 I CA -0.962 60.350 61.300 0.019 0.000 1.050 39 I CB 2.188 40.200 38.000 0.021 0.000 1.239 39 I HN 0.310 nan 8.210 nan 0.000 0.439 40 D N 5.044 125.451 120.400 0.012 0.000 2.303 40 D HA 0.562 5.202 4.640 0.000 0.000 0.236 40 D C -0.359 175.950 176.300 0.014 0.000 1.068 40 D CA 0.023 54.025 54.000 0.005 0.000 0.830 40 D CB 2.006 42.810 40.800 0.007 0.000 1.109 40 D HN 0.636 nan 8.370 nan 0.000 0.496 41 I N -1.028 119.538 120.570 -0.007 0.000 2.530 41 I HA 0.619 4.789 4.170 0.000 0.000 0.297 41 I C -2.728 173.407 176.117 0.030 0.000 1.011 41 I CA -2.650 58.655 61.300 0.009 0.000 1.107 41 I CB 2.578 40.536 38.000 -0.070 0.000 1.285 41 I HN -0.035 nan 8.210 nan 0.000 0.436 42 P HA 0.163 nan 4.420 nan 0.000 0.280 42 P C -0.638 176.617 177.300 -0.074 0.000 1.244 42 P CA -0.174 62.859 63.100 -0.112 0.000 0.784 42 P CB 1.689 33.168 31.700 -0.369 0.000 0.913 43 V N 3.420 123.276 119.914 -0.097 0.000 2.398 43 V HA 0.456 4.576 4.120 0.000 0.000 0.286 43 V C 0.690 176.642 176.094 -0.236 0.000 1.026 43 V CA -0.017 62.257 62.300 -0.043 0.000 0.868 43 V CB 1.014 32.898 31.823 0.101 0.000 0.982 43 V HN 0.815 nan 8.190 nan 0.000 0.443 44 S N 3.441 118.972 115.700 -0.283 0.000 2.697 44 S HA 1.011 5.481 4.470 0.000 0.000 0.289 44 S C -0.591 173.859 174.600 -0.250 0.000 1.149 44 S CA -0.334 57.680 58.200 -0.311 0.000 0.850 44 S CB 2.451 65.355 63.200 -0.493 0.000 1.151 44 S HN 1.414 nan 8.310 nan 0.000 0.491 45 A N 0.109 122.697 122.820 -0.387 0.000 2.594 45 A HA 0.807 5.127 4.320 0.000 0.000 0.291 45 A C -2.301 174.946 177.584 -0.562 0.000 1.105 45 A CA -0.826 51.042 52.037 -0.282 0.000 0.694 45 A CB 0.989 19.944 19.000 -0.076 0.000 1.291 45 A HN 0.859 nan 8.150 nan 0.000 0.410 46 Y N 0.471 120.881 120.300 0.184 0.000 2.346 46 Y HA 0.499 5.049 4.550 0.000 0.000 0.332 46 Y C -0.313 175.685 175.900 0.164 0.000 0.985 46 Y CA -0.706 57.495 58.100 0.170 0.000 1.112 46 Y CB 1.996 40.528 38.460 0.121 0.000 1.170 46 Y HN 0.603 nan 8.280 nan 0.000 0.447 47 L N 5.885 127.280 121.223 0.286 0.000 2.264 47 L HA 0.571 4.911 4.340 0.000 0.000 0.289 47 L C -1.310 175.750 176.870 0.316 0.000 1.044 47 L CA -0.594 54.376 54.840 0.217 0.000 0.807 47 L CB 0.642 42.745 42.059 0.074 0.000 1.192 47 L HN 0.618 nan 8.230 nan 0.000 0.425 48 I N 5.037 125.736 120.570 0.214 0.000 2.355 48 I HA 0.256 4.426 4.170 0.000 0.000 0.288 48 I C 0.085 176.291 176.117 0.148 0.000 0.999 48 I CA -0.300 61.121 61.300 0.202 0.000 1.163 48 I CB 1.499 39.577 38.000 0.129 0.000 1.316 48 I HN 0.423 nan 8.210 nan 0.000 0.454 49 Q N 5.191 125.105 119.800 0.190 0.000 2.361 49 Q HA 0.307 4.647 4.340 0.000 0.000 0.250 49 Q C -0.463 175.584 176.000 0.080 0.000 1.023 49 Q CA -0.142 55.727 55.803 0.110 0.000 0.915 49 Q CB 1.305 30.121 28.738 0.130 0.000 1.238 49 Q HN 0.700 nan 8.270 nan 0.000 0.451 50 C N 0.765 120.096 119.300 0.052 0.000 2.365 50 C HA 0.255 4.715 4.460 0.000 0.000 0.374 50 C C 2.430 177.437 174.990 0.029 0.000 1.318 50 C CA -0.552 58.490 59.018 0.040 0.000 2.239 50 C CB 0.533 28.291 27.740 0.031 0.000 2.144 50 C HN 0.767 nan 8.230 nan 0.000 0.581 51 T N 1.995 116.563 114.554 0.024 0.000 2.597 51 T HA -0.189 4.161 4.350 0.000 0.000 0.267 51 T C 0.877 175.585 174.700 0.012 0.000 1.053 51 T CA 2.561 64.672 62.100 0.018 0.000 1.165 51 T CB -0.400 68.478 68.868 0.016 0.000 0.863 51 T HN 0.926 nan 8.240 nan 0.000 0.427 52 D N -0.452 119.954 120.400 0.010 0.000 2.599 52 D HA 0.564 5.204 4.640 0.000 0.000 0.249 52 D C -0.199 176.103 176.300 0.004 0.000 1.313 52 D CA -0.219 53.785 54.000 0.006 0.000 0.815 52 D CB 0.040 40.842 40.800 0.005 0.000 1.077 52 D HN 0.438 nan 8.370 nan 0.000 0.492 53 A N -0.028 122.795 122.820 0.006 0.000 2.597 53 A HA 0.670 4.990 4.320 0.000 0.000 0.292 53 A C -0.987 176.602 177.584 0.008 0.000 1.057 53 A CA -0.593 51.446 52.037 0.004 0.000 0.674 53 A CB 1.119 20.120 19.000 0.003 0.000 1.278 53 A HN 0.268 nan 8.150 nan 0.000 0.416 54 T N -0.874 113.683 114.554 0.003 0.000 2.809 54 T HA 0.670 5.020 4.350 0.000 0.000 0.284 54 T C -0.865 173.841 174.700 0.010 0.000 0.992 54 T CA -0.577 61.527 62.100 0.008 0.000 0.957 54 T CB 0.902 69.763 68.868 -0.012 0.000 0.942 54 T HN 1.145 nan 8.240 nan 0.000 0.439 55 V N 4.698 124.629 119.914 0.029 0.000 2.495 55 V HA 0.635 4.755 4.120 0.000 0.000 0.298 55 V C -0.523 175.604 176.094 0.055 0.000 1.031 55 V CA -0.945 61.371 62.300 0.027 0.000 0.871 55 V CB 1.548 33.393 31.823 0.037 0.000 0.988 55 V HN 0.944 nan 8.190 nan 0.000 0.432 56 L N 5.200 126.435 121.223 0.021 0.000 2.313 56 L HA 0.564 4.904 4.340 0.000 0.000 0.283 56 L C -1.168 175.761 176.870 0.099 0.000 1.013 56 L CA -0.359 54.512 54.840 0.051 0.000 0.816 56 L CB 1.348 43.385 42.059 -0.037 0.000 1.236 56 L HN 0.650 nan 8.230 nan 0.000 0.419 57 Y N 5.376 125.716 120.300 0.067 0.000 2.369 57 Y HA 0.546 5.096 4.550 0.000 0.000 0.337 57 Y C -0.368 175.611 175.900 0.133 0.000 0.961 57 Y CA -0.050 58.108 58.100 0.097 0.000 1.186 57 Y CB 0.160 38.709 38.460 0.150 0.000 1.139 57 Y HN 0.870 nan 8.280 nan 0.000 0.494 58 D N 1.657 121.899 120.400 -0.262 0.000 10.807 58 D HA -0.198 4.442 4.640 0.000 0.000 0.359 58 D C 0.343 176.606 176.300 -0.061 0.000 3.110 58 D CA 1.536 55.444 54.000 -0.153 0.000 2.589 58 D CB -0.461 40.312 40.800 -0.045 0.000 1.188 58 D HN 0.711 nan 8.370 nan 0.000 0.949 59 T N -1.945 112.590 114.554 -0.031 0.000 3.252 59 T HA 0.528 4.878 4.350 0.000 0.000 0.295 59 T C 0.985 175.693 174.700 0.014 0.000 0.897 59 T CA 1.117 63.224 62.100 0.012 0.000 0.905 59 T CB 0.258 69.156 68.868 0.050 0.000 1.202 59 T HN 1.706 nan 8.240 nan 0.000 0.592 60 G N 1.292 110.074 108.800 -0.030 0.000 2.601 60 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 60 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 60 G C 0.088 174.987 174.900 -0.002 0.000 1.294 60 G CA -0.406 44.662 45.100 -0.054 0.000 0.912 60 G HN 0.890 nan 8.290 nan 0.000 0.574 61 C N 0.424 119.681 119.300 -0.071 0.000 2.520 61 C HA 0.552 5.012 4.460 0.000 0.000 0.376 61 C C 1.062 176.014 174.990 -0.063 0.000 1.268 61 C CA -0.532 58.446 59.018 -0.066 0.000 2.414 61 C CB 0.623 28.088 27.740 -0.459 0.000 2.521 61 C HN 0.733 nan 8.230 nan 0.000 0.618 62 H N 2.141 121.195 119.070 -0.025 0.000 2.928 62 H HA 0.036 4.592 4.556 -0.000 0.000 0.338 62 H C -1.583 173.649 175.328 -0.160 0.000 1.047 62 H CA -0.434 55.620 56.048 0.010 0.000 1.435 62 H CB 0.906 30.713 29.762 0.075 0.000 1.428 62 H HN 0.400 nan 8.280 nan 0.000 0.590 63 P HA -0.140 nan 4.420 nan 0.000 0.217 63 P C 0.105 177.333 177.300 -0.120 0.000 1.148 63 P CA 1.442 64.378 63.100 -0.273 0.000 0.828 63 P CB 0.278 31.814 31.700 -0.274 0.000 0.783 64 E N -1.526 118.747 120.200 0.120 0.000 2.405 64 E HA 0.028 4.378 4.350 0.000 0.000 0.214 64 E C 1.058 177.669 176.600 0.018 0.000 1.101 64 E CA -0.173 56.310 56.400 0.137 0.000 1.254 64 E CB -1.239 28.596 29.700 0.226 0.000 1.240 64 E HN 0.366 nan 8.360 nan 0.000 0.439 65 C N -0.802 118.366 119.300 -0.219 0.000 2.450 65 C HA 0.167 4.627 4.460 0.000 0.000 0.279 65 C C 0.897 175.612 174.990 -0.459 0.000 1.335 65 C CA -0.310 58.361 59.018 -0.577 0.000 1.749 65 C CB -0.279 26.609 27.740 -1.419 0.000 1.963 65 C HN 0.236 nan 8.230 nan 0.000 0.501 66 M N 1.868 121.291 119.600 -0.294 0.000 2.367 66 M HA 0.606 5.086 4.480 0.000 0.000 0.339 66 M C 0.560 176.833 176.300 -0.046 0.000 1.177 66 M CA 1.131 56.352 55.300 -0.131 0.000 1.068 66 M CB 0.383 32.944 32.600 -0.065 0.000 1.602 66 M HN 0.780 nan 8.290 nan 0.000 0.457 67 G N 0.991 109.785 108.800 -0.010 0.000 2.423 67 G HA2 -0.096 3.864 3.960 0.000 0.000 0.684 67 G HA3 -0.096 3.864 3.960 0.000 0.000 0.684 67 G C 0.299 175.205 174.900 0.009 0.000 1.309 67 G CA -0.011 45.090 45.100 0.002 0.000 0.950 67 G HN 0.874 nan 8.290 nan 0.000 0.587 68 T N -2.109 112.450 114.554 0.008 0.000 2.788 68 T HA -0.079 4.271 4.350 0.000 0.000 0.268 68 T C 1.304 176.008 174.700 0.007 0.000 1.044 68 T CA 1.970 64.075 62.100 0.008 0.000 1.139 68 T CB -0.118 68.753 68.868 0.006 0.000 0.867 68 T HN 0.472 nan 8.240 nan 0.000 0.454 69 N N 1.950 120.653 118.700 0.006 0.000 2.320 69 N HA 0.309 5.049 4.740 0.000 0.000 0.237 69 N C 0.630 176.141 175.510 0.003 0.000 1.129 69 N CA 0.037 53.090 53.050 0.005 0.000 0.854 69 N CB 0.529 39.019 38.487 0.005 0.000 1.083 69 N HN 0.620 nan 8.380 nan 0.000 0.504 70 G N 0.007 108.810 108.800 0.005 0.000 2.599 70 G HA2 0.083 4.043 3.960 0.000 0.000 0.264 70 G HA3 0.083 4.043 3.960 0.000 0.000 0.264 70 G C 1.061 175.965 174.900 0.008 0.000 1.200 70 G CA -0.324 44.772 45.100 -0.007 0.000 0.896 70 G HN 0.065 nan 8.290 nan 0.000 0.536 71 R N -0.789 119.704 120.500 -0.012 0.000 2.090 71 R HA -0.009 4.331 4.340 0.000 0.000 0.228 71 R C 0.313 176.760 176.300 0.245 0.000 1.110 71 R CA 0.362 56.488 56.100 0.043 0.000 0.973 71 R CB -0.244 30.034 30.300 -0.037 0.000 0.869 71 R HN 0.518 nan 8.270 nan 0.000 0.440 72 W N 2.381 123.674 121.300 -0.011 0.000 2.218 72 W HA 0.263 4.923 4.660 0.001 0.000 0.326 72 W C -1.841 174.673 176.519 -0.009 0.000 1.276 72 W CA -2.982 54.360 57.345 -0.004 0.000 1.210 72 W CB -0.746 28.713 29.460 -0.002 0.000 1.143 72 W HN -0.034 nan 8.180 nan 0.000 0.563 73 P HA -0.004 nan 4.420 nan 0.000 0.267 73 P C 0.580 177.925 177.300 0.075 0.000 1.201 73 P CA 0.529 63.665 63.100 0.060 0.000 0.775 73 P CB 0.546 32.252 31.700 0.010 0.000 0.854 74 A N 1.952 124.788 122.820 0.026 0.000 1.892 74 A HA -0.283 4.037 4.320 0.000 0.000 0.218 74 A C 2.171 179.780 177.584 0.042 0.000 1.188 74 A CA 1.995 54.054 52.037 0.035 0.000 0.631 74 A CB -1.380 17.625 19.000 0.008 0.000 0.822 74 A HN 0.526 nan 8.150 nan 0.000 0.447 75 Q N 0.105 119.917 119.800 0.019 0.000 2.170 75 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 75 Q C 2.235 178.246 176.000 0.017 0.000 0.976 75 Q CA 1.932 57.744 55.803 0.015 0.000 0.858 75 Q CB -0.471 28.268 28.738 0.001 0.000 0.907 75 Q HN 0.606 nan 8.270 nan 0.000 0.433 76 S N 0.084 115.795 115.700 0.018 0.000 2.368 76 S HA -0.163 4.307 4.470 0.000 0.000 0.224 76 S C 1.754 176.422 174.600 0.113 0.000 1.029 76 S CA 1.225 59.422 58.200 -0.005 0.000 0.988 76 S CB -0.186 62.964 63.200 -0.084 0.000 0.838 76 S HN 0.494 nan 8.310 nan 0.000 0.462 77 Q N 0.189 120.106 119.800 0.195 0.000 2.124 77 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 77 Q C 1.872 177.947 176.000 0.125 0.000 0.977 77 Q CA 0.833 56.767 55.803 0.218 0.000 0.850 77 Q CB -0.222 28.617 28.738 0.169 0.000 0.901 77 Q HN 0.343 nan 8.270 nan 0.000 0.429 78 L N 1.073 122.345 121.223 0.080 0.000 2.027 78 L HA -0.137 4.203 4.340 0.000 0.000 0.206 78 L C 1.843 178.744 176.870 0.052 0.000 1.074 78 L CA 1.561 56.434 54.840 0.056 0.000 0.745 78 L CB -1.345 40.738 42.059 0.040 0.000 0.898 78 L HN 0.242 nan 8.230 nan 0.000 0.433 79 N N 0.140 118.863 118.700 0.038 0.000 2.142 79 N HA -0.037 4.703 4.740 0.000 0.000 0.186 79 N C 0.714 176.233 175.510 0.014 0.000 1.023 79 N CA 1.285 54.347 53.050 0.020 0.000 0.852 79 N CB 0.038 38.509 38.487 -0.026 0.000 0.998 79 N HN 0.279 nan 8.380 nan 0.000 0.424 80 A N 0.600 123.431 122.820 0.018 0.000 3.158 80 A HA 0.339 4.659 4.320 0.000 0.000 0.302 80 A C -2.729 174.957 177.584 0.169 0.000 1.162 80 A CA -1.002 51.052 52.037 0.027 0.000 0.824 80 A CB 0.835 19.772 19.000 -0.105 0.000 1.322 80 A HN -0.080 nan 8.150 nan 0.000 0.510 81 P HA 0.167 nan 4.420 nan 0.000 0.275 81 P C -0.648 176.790 177.300 0.230 0.000 1.228 81 P CA -0.071 63.162 63.100 0.222 0.000 0.786 81 P CB 0.627 32.388 31.700 0.101 0.000 0.927 82 Y N 2.970 123.312 120.300 0.069 0.000 2.442 82 Y HA 0.164 4.714 4.550 -0.000 0.000 0.330 82 Y C 0.734 176.596 175.900 -0.064 0.000 1.129 82 Y CA 0.139 58.200 58.100 -0.065 0.000 1.365 82 Y CB 0.428 38.663 38.460 -0.376 0.000 1.233 82 Y HN 0.214 nan 8.280 nan 0.000 0.529 83 I N 4.817 124.983 120.570 -0.673 0.000 4.154 83 I HA 0.310 4.480 4.170 0.000 0.000 0.334 83 I C 1.202 176.946 176.117 -0.622 0.000 1.371 83 I CA 0.033 61.047 61.300 -0.477 0.000 1.110 83 I CB -0.178 37.695 38.000 -0.212 0.000 1.085 83 I HN 0.837 nan 8.210 nan 0.000 0.398 84 G N 0.816 108.879 108.800 -1.229 0.000 2.664 84 G HA2 0.401 4.361 3.960 0.000 0.000 0.242 84 G HA3 0.401 4.361 3.960 0.000 0.000 0.242 84 G C 0.309 175.033 174.900 -0.293 0.000 1.225 84 G CA 0.168 44.863 45.100 -0.676 0.000 0.849 84 G HN 0.408 nan 8.290 nan 0.000 0.581 85 A N 0.159 122.921 122.820 -0.096 0.000 2.366 85 A HA 0.445 4.765 4.320 0.000 0.000 0.250 85 A C 2.015 179.614 177.584 0.025 0.000 1.099 85 A CA 0.641 52.661 52.037 -0.029 0.000 0.794 85 A CB 0.130 19.124 19.000 -0.010 0.000 1.056 85 A HN 1.592 nan 8.150 nan 0.000 0.499 86 S N -0.855 114.853 115.700 0.015 0.000 2.419 86 S HA -0.209 4.261 4.470 0.000 0.000 0.235 86 S C 1.476 176.084 174.600 0.014 0.000 1.019 86 S CA 1.738 59.949 58.200 0.019 0.000 0.982 86 S CB -0.363 62.838 63.200 0.003 0.000 0.789 86 S HN 0.821 nan 8.310 nan 0.000 0.490 87 E N 0.078 120.286 120.200 0.014 0.000 2.216 87 E HA 0.019 4.369 4.350 0.000 0.000 0.192 87 E C 0.063 176.672 176.600 0.014 0.000 0.988 87 E CA 0.533 56.936 56.400 0.005 0.000 0.834 87 E CB -0.018 29.687 29.700 0.008 0.000 0.772 87 E HN 0.576 nan 8.360 nan 0.000 0.479 88 C N 2.708 122.038 119.300 0.051 0.000 3.093 88 C HA 0.182 4.642 4.460 0.000 0.000 0.515 88 C C -0.088 174.945 174.990 0.072 0.000 1.253 88 C CA -0.544 58.525 59.018 0.084 0.000 1.476 88 C CB -2.706 25.114 27.740 0.134 0.000 1.873 88 C HN 0.337 nan 8.230 nan 0.000 0.632 89 N N -1.254 117.437 118.700 -0.015 0.000 2.229 89 N HA 0.362 5.102 4.740 0.000 0.000 0.298 89 N C 0.583 176.017 175.510 -0.126 0.000 1.114 89 N CA -0.964 52.029 53.050 -0.095 0.000 0.776 89 N CB 0.849 39.246 38.487 -0.150 0.000 1.501 89 N HN -0.012 nan 8.380 nan 0.000 0.474 90 L N 0.822 121.955 121.223 -0.150 0.000 2.012 90 L HA -0.009 4.331 4.340 0.000 0.000 0.210 90 L C -0.883 175.858 176.870 -0.215 0.000 1.073 90 L CA 2.275 57.034 54.840 -0.135 0.000 0.748 90 L CB -1.347 40.669 42.059 -0.072 0.000 0.891 90 L HN 0.581 nan 8.230 nan 0.000 0.431 91 P HA -0.188 nan 4.420 nan 0.000 0.216 91 P C 1.306 178.463 177.300 -0.239 0.000 1.150 91 P CA 1.348 64.203 63.100 -0.409 0.000 0.837 91 P CB 0.096 31.414 31.700 -0.636 0.000 0.786 92 E N 0.022 120.108 120.200 -0.191 0.000 2.047 92 E HA -0.180 4.170 4.350 0.000 0.000 0.191 92 E C 2.053 178.600 176.600 -0.089 0.000 0.987 92 E CA 1.389 57.717 56.400 -0.119 0.000 0.799 92 E CB -0.607 29.039 29.700 -0.089 0.000 0.752 92 E HN -0.034 nan 8.360 nan 0.000 0.449 93 R N 0.125 120.577 120.500 -0.080 0.000 2.120 93 R HA -0.069 4.271 4.340 0.000 0.000 0.234 93 R C 2.490 178.749 176.300 -0.068 0.000 1.123 93 R CA 0.977 57.047 56.100 -0.049 0.000 0.975 93 R CB -0.650 29.634 30.300 -0.026 0.000 0.866 93 R HN 0.338 nan 8.270 nan 0.000 0.446 94 L N -0.009 121.158 121.223 -0.094 0.000 2.023 94 L HA -0.063 4.277 4.340 0.000 0.000 0.205 94 L C 2.859 179.666 176.870 -0.105 0.000 1.073 94 L CA 1.059 55.836 54.840 -0.105 0.000 0.745 94 L CB -0.554 41.436 42.059 -0.114 0.000 0.900 94 L HN 0.124 nan 8.230 nan 0.000 0.435 95 R N 0.497 120.933 120.500 -0.106 0.000 2.113 95 R HA -0.264 4.076 4.340 0.000 0.000 0.244 95 R C 2.218 178.477 176.300 -0.068 0.000 1.142 95 R CA 2.037 58.085 56.100 -0.087 0.000 0.953 95 R CB -0.252 29.997 30.300 -0.085 0.000 0.860 95 R HN 0.454 nan 8.270 nan 0.000 0.438 96 Q N -0.414 119.350 119.800 -0.060 0.000 2.297 96 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 96 Q C 1.457 177.433 176.000 -0.040 0.000 0.981 96 Q CA 0.911 56.691 55.803 -0.038 0.000 0.876 96 Q CB 0.105 28.830 28.738 -0.022 0.000 0.921 96 Q HN 0.243 nan 8.270 nan 0.000 0.446 97 L N -1.556 119.622 121.223 -0.074 0.000 2.567 97 L HA 0.188 4.528 4.340 0.000 0.000 0.225 97 L C 1.205 178.012 176.870 -0.105 0.000 1.119 97 L CA 1.223 55.997 54.840 -0.111 0.000 0.871 97 L CB 0.182 42.113 42.059 -0.214 0.000 1.036 97 L HN 0.298 nan 8.230 nan 0.000 0.459 98 G N -0.434 108.317 108.800 -0.081 0.000 2.141 98 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 98 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 98 G C 0.156 175.008 174.900 -0.080 0.000 0.982 98 G CA 0.148 45.206 45.100 -0.071 0.000 0.662 98 G HN 0.244 nan 8.290 nan 0.000 0.527 99 L N 1.504 122.669 121.223 -0.096 0.000 2.334 99 L HA 0.710 5.050 4.340 0.000 0.000 0.276 99 L C 0.885 177.699 176.870 -0.094 0.000 1.014 99 L CA -0.525 54.259 54.840 -0.094 0.000 0.815 99 L CB 2.000 43.995 42.059 -0.108 0.000 1.268 99 L HN 0.337 nan 8.230 nan 0.000 0.428 100 S N 1.036 116.685 115.700 -0.086 0.000 2.687 100 S HA 0.477 4.947 4.470 0.000 0.000 0.283 100 S C -2.131 172.396 174.600 -0.122 0.000 1.170 100 S CA -1.429 56.705 58.200 -0.110 0.000 1.008 100 S CB 1.643 64.789 63.200 -0.089 0.000 1.026 100 S HN 0.350 nan 8.310 nan 0.000 0.541 101 P HA -0.162 nan 4.420 nan 0.000 0.217 101 P C 0.603 177.875 177.300 -0.046 0.000 1.151 101 P CA 1.424 64.300 63.100 -0.373 0.000 0.849 101 P CB -0.101 31.066 31.700 -0.888 0.000 0.787 102 D N -1.177 119.186 120.400 -0.062 0.000 2.310 102 D HA -0.123 4.517 4.640 0.000 0.000 0.212 102 D C 1.145 177.454 176.300 0.014 0.000 0.965 102 D CA 0.851 54.850 54.000 -0.003 0.000 0.879 102 D CB -0.496 40.287 40.800 -0.027 0.000 0.921 102 D HN 0.208 nan 8.370 nan 0.000 0.510 103 D N 0.180 120.583 120.400 0.004 0.000 2.347 103 D HA -0.006 4.634 4.640 0.000 0.000 0.215 103 D C 0.606 176.918 176.300 0.020 0.000 0.976 103 D CA 0.158 54.157 54.000 -0.001 0.000 0.884 103 D CB 0.379 41.162 40.800 -0.028 0.000 0.915 103 D HN 0.143 nan 8.370 nan 0.000 0.526 104 I N 1.157 121.771 120.570 0.074 0.000 2.352 104 I HA 0.048 4.218 4.170 0.000 0.000 0.290 104 I C 1.584 177.724 176.117 0.039 0.000 1.036 104 I CA 0.051 61.397 61.300 0.076 0.000 1.336 104 I CB 1.244 39.349 38.000 0.175 0.000 1.407 104 I HN -0.229 nan 8.210 nan 0.000 0.497 105 S N 3.897 119.599 115.700 0.003 0.000 2.345 105 S HA -0.075 4.395 4.470 0.000 0.000 0.220 105 S C 0.985 175.560 174.600 -0.041 0.000 1.031 105 S CA 1.252 59.445 58.200 -0.013 0.000 0.996 105 S CB 0.011 63.203 63.200 -0.013 0.000 0.882 105 S HN 0.850 nan 8.310 nan 0.000 0.445 106 T N 0.729 115.247 114.554 -0.061 0.000 2.912 106 T HA 0.570 4.920 4.350 0.000 0.000 0.299 106 T C -1.292 173.310 174.700 -0.163 0.000 1.052 106 T CA -0.763 61.272 62.100 -0.108 0.000 0.996 106 T CB 1.632 70.454 68.868 -0.078 0.000 1.070 106 T HN -0.099 nan 8.240 nan 0.000 0.465 107 V N 4.456 124.203 119.914 -0.277 0.000 2.370 107 V HA 0.492 4.612 4.120 0.000 0.000 0.283 107 V C 0.035 175.996 176.094 -0.221 0.000 1.023 107 V CA -0.762 61.326 62.300 -0.353 0.000 0.857 107 V CB 1.531 32.926 31.823 -0.713 0.000 0.985 107 V HN 0.845 nan 8.190 nan 0.000 0.443 108 V N 6.939 126.785 119.914 -0.114 0.000 2.364 108 V HA 0.349 4.469 4.120 0.000 0.000 0.272 108 V C -0.015 175.987 176.094 -0.152 0.000 1.036 108 V CA -0.346 61.927 62.300 -0.046 0.000 0.880 108 V CB 1.162 33.068 31.823 0.137 0.000 0.991 108 V HN 0.636 nan 8.190 nan 0.000 0.460 109 L N 4.896 126.043 121.223 -0.126 0.000 2.260 109 L HA 0.252 4.592 4.340 0.000 0.000 0.289 109 L C 1.705 178.524 176.870 -0.085 0.000 1.057 109 L CA 0.070 54.829 54.840 -0.136 0.000 0.811 109 L CB 1.503 43.525 42.059 -0.060 0.000 1.184 109 L HN 0.829 nan 8.230 nan 0.000 0.429 110 S N 1.722 117.294 115.700 -0.213 0.000 2.387 110 S HA -0.141 4.329 4.470 0.000 0.000 0.230 110 S C 0.607 175.330 174.600 0.204 0.000 1.035 110 S CA 1.314 59.491 58.200 -0.038 0.000 1.014 110 S CB -0.485 62.664 63.200 -0.085 0.000 0.836 110 S HN 0.842 nan 8.310 nan 0.000 0.466 111 H N -1.604 117.429 119.070 -0.061 0.000 2.849 111 H HA 0.344 4.900 4.556 0.000 0.000 0.271 111 H C -0.855 174.516 175.328 0.071 0.000 1.461 111 H CA -1.034 55.007 56.048 -0.011 0.000 1.146 111 H CB 0.020 29.713 29.762 -0.116 0.000 1.834 111 H HN 0.125 nan 8.280 nan 0.000 0.555 112 L N 0.678 121.930 121.223 0.049 0.000 2.872 112 L HA 0.265 4.605 4.340 0.000 0.000 0.245 112 L C 0.492 177.528 176.870 0.277 0.000 1.211 112 L CA -0.169 54.841 54.840 0.283 0.000 1.013 112 L CB -0.510 41.892 42.059 0.572 0.000 1.326 112 L HN 0.407 nan 8.230 nan 0.000 0.525 113 H N 0.338 119.234 119.070 -0.291 0.000 2.671 113 H HA -0.008 4.548 4.556 0.000 0.000 0.372 113 H C 1.049 176.344 175.328 -0.056 0.000 1.227 113 H CA 0.262 56.096 56.048 -0.356 0.000 1.426 113 H CB 0.815 30.384 29.762 -0.321 0.000 1.480 113 H HN 0.271 nan 8.280 nan 0.000 0.611 114 N N 1.272 119.981 118.700 0.015 0.000 2.157 114 N HA -0.319 4.421 4.740 0.000 0.000 0.198 114 N C 0.626 176.278 175.510 0.235 0.000 0.987 114 N CA 2.024 55.089 53.050 0.025 0.000 0.899 114 N CB -0.268 37.924 38.487 -0.492 0.000 1.077 114 N HN 0.693 nan 8.380 nan 0.000 0.586 115 D N -1.325 119.178 120.400 0.172 0.000 2.395 115 D HA -0.001 4.639 4.640 0.000 0.000 0.226 115 D C 0.608 176.747 176.300 -0.267 0.000 1.146 115 D CA 0.185 54.241 54.000 0.094 0.000 0.830 115 D CB -0.313 40.570 40.800 0.138 0.000 0.958 115 D HN 0.591 nan 8.370 nan 0.000 0.501 116 H N -0.259 118.876 119.070 0.109 0.000 2.735 116 H HA 0.371 4.928 4.556 0.000 0.000 0.250 116 H C 0.981 176.312 175.328 0.005 0.000 0.948 116 H CA 0.586 56.642 56.048 0.014 0.000 1.137 116 H CB 0.761 30.452 29.762 -0.118 0.000 1.440 116 H HN 0.261 nan 8.280 nan 0.000 0.444 117 A N 1.064 123.994 122.820 0.184 0.000 2.465 117 A HA 0.319 4.639 4.320 0.000 0.000 0.255 117 A C 2.163 179.961 177.584 0.356 0.000 1.274 117 A CA 0.546 52.672 52.037 0.150 0.000 0.920 117 A CB -0.380 18.692 19.000 0.120 0.000 1.033 117 A HN 0.340 nan 8.150 nan 0.000 0.516 118 G N -0.720 108.291 108.800 0.352 0.000 2.462 118 G HA2 -0.216 3.745 3.960 0.000 0.000 0.220 118 G HA3 -0.216 3.745 3.960 0.000 0.000 0.220 118 G C 1.010 176.194 174.900 0.473 0.000 1.121 118 G CA 1.649 47.011 45.100 0.436 0.000 0.758 118 G HN 0.516 nan 8.290 nan 0.000 0.559 119 C N 0.391 119.907 119.300 0.359 0.000 2.778 119 C HA 0.370 4.830 4.460 0.000 0.000 0.294 119 C C 2.432 177.719 174.990 0.495 0.000 1.331 119 C CA -0.757 58.548 59.018 0.478 0.000 1.741 119 C CB -0.576 27.351 27.740 0.310 0.000 2.106 119 C HN 0.244 nan 8.230 nan 0.000 0.603 120 V N 2.640 122.686 119.914 0.220 0.000 2.453 120 V HA -0.258 3.862 4.120 0.000 0.000 0.252 120 V C 2.664 178.833 176.094 0.125 0.000 1.068 120 V CA 2.560 64.811 62.300 -0.082 0.000 1.070 120 V CB -0.549 30.698 31.823 -0.961 0.000 0.664 120 V HN 0.771 nan 8.190 nan 0.000 0.461 121 E N -1.011 119.328 120.200 0.231 0.000 2.409 121 E HA -0.227 4.123 4.350 0.000 0.000 0.198 121 E C 1.717 178.247 176.600 -0.116 0.000 1.024 121 E CA 1.233 57.702 56.400 0.115 0.000 0.861 121 E CB -0.392 29.376 29.700 0.114 0.000 0.788 121 E HN 0.721 nan 8.360 nan 0.000 0.521 122 Y N -0.152 120.160 120.300 0.019 0.000 2.546 122 Y HA 0.135 4.685 4.550 -0.000 0.000 0.287 122 Y C 0.126 175.752 175.900 -0.457 0.000 1.158 122 Y CA 0.120 58.066 58.100 -0.257 0.000 1.307 122 Y CB 0.207 38.414 38.460 -0.422 0.000 1.036 122 Y HN -0.056 nan 8.280 nan 0.000 0.532 123 F N -0.437 119.515 119.950 0.003 0.000 2.311 123 F HA 0.417 4.945 4.527 0.000 0.000 0.371 123 F C 1.080 176.811 175.800 -0.114 0.000 1.083 123 F CA -0.823 57.134 58.000 -0.073 0.000 1.113 123 F CB 1.063 39.977 39.000 -0.142 0.000 1.349 123 F HN -0.092 nan 8.300 nan 0.000 0.470 124 G N 1.537 110.353 108.800 0.027 0.000 2.838 124 G HA2 0.003 3.963 3.960 0.000 0.000 0.210 124 G HA3 0.003 3.963 3.960 0.000 0.000 0.210 124 G C 1.411 176.306 174.900 -0.009 0.000 1.153 124 G CA 0.159 45.258 45.100 -0.002 0.000 0.778 124 G HN 0.286 nan 8.290 nan 0.000 0.539 125 K N 0.263 120.668 120.400 0.009 0.000 2.493 125 K HA 0.185 4.505 4.320 0.000 0.000 0.201 125 K C 0.877 177.469 176.600 -0.014 0.000 1.355 125 K CA 0.006 56.290 56.287 -0.004 0.000 0.953 125 K CB -0.038 32.464 32.500 0.003 0.000 1.316 125 K HN 0.097 nan 8.250 nan 0.000 0.522 126 S N 2.501 118.219 115.700 0.030 0.000 2.558 126 S HA 0.002 4.472 4.470 0.000 0.000 0.291 126 S C 0.486 175.015 174.600 -0.118 0.000 1.306 126 S CA -0.088 58.106 58.200 -0.009 0.000 1.056 126 S CB 0.599 63.833 63.200 0.057 0.000 0.836 126 S HN 0.183 nan 8.310 nan 0.000 0.504 127 R N 2.068 122.496 120.500 -0.121 0.000 2.484 127 R HA 0.124 4.464 4.340 0.000 0.000 0.293 127 R C -1.024 175.136 176.300 -0.234 0.000 1.023 127 R CA 0.069 56.080 56.100 -0.149 0.000 1.037 127 R CB -0.069 30.174 30.300 -0.095 0.000 0.951 127 R HN 0.568 nan 8.270 nan 0.000 0.418 128 L N 7.376 128.415 121.223 -0.308 0.000 2.283 128 L HA 0.385 4.725 4.340 0.000 0.000 0.281 128 L C -0.241 176.539 176.870 -0.150 0.000 1.033 128 L CA -0.510 54.089 54.840 -0.401 0.000 0.848 128 L CB 1.236 42.756 42.059 -0.898 0.000 1.226 128 L HN 0.577 nan 8.230 nan 0.000 0.429 129 I N 3.356 123.868 120.570 -0.096 0.000 2.312 129 I HA 0.559 4.729 4.170 0.000 0.000 0.291 129 I C 0.365 176.521 176.117 0.064 0.000 1.031 129 I CA 0.001 61.300 61.300 -0.001 0.000 1.293 129 I CB 1.242 39.230 38.000 -0.020 0.000 1.403 129 I HN 0.638 nan 8.210 nan 0.000 0.484 130 A N 5.874 128.785 122.820 0.150 0.000 2.539 130 A HA 0.436 4.756 4.320 0.000 0.000 0.296 130 A C -0.847 176.843 177.584 0.176 0.000 1.073 130 A CA -0.615 51.542 52.037 0.201 0.000 0.700 130 A CB 1.332 20.534 19.000 0.338 0.000 1.296 130 A HN 0.722 nan 8.150 nan 0.000 0.405 131 H N 1.199 120.334 119.070 0.108 0.000 2.848 131 H HA 0.032 4.588 4.556 0.000 0.000 0.341 131 H C 1.387 176.774 175.328 0.097 0.000 1.060 131 H CA 1.260 57.358 56.048 0.084 0.000 1.444 131 H CB 1.126 30.941 29.762 0.089 0.000 1.446 131 H HN 0.917 nan 8.280 nan 0.000 0.583 132 E N 3.009 123.193 120.200 -0.027 0.000 2.118 132 E HA -0.213 4.137 4.350 0.000 0.000 0.195 132 E C 0.481 177.235 176.600 0.257 0.000 0.992 132 E CA 1.584 58.032 56.400 0.080 0.000 0.804 132 E CB 0.125 29.804 29.700 -0.034 0.000 0.741 132 E HN 0.590 nan 8.360 nan 0.000 0.458 133 D N 0.461 121.133 120.400 0.453 0.000 2.234 133 D HA -0.102 4.538 4.640 0.000 0.000 0.205 133 D C 1.791 178.197 176.300 0.177 0.000 0.962 133 D CA 0.966 55.130 54.000 0.273 0.000 0.855 133 D CB -0.000 40.938 40.800 0.230 0.000 0.951 133 D HN 0.206 nan 8.370 nan 0.000 0.500 134 E N 0.405 120.749 120.200 0.241 0.000 2.047 134 E HA -0.127 4.223 4.350 0.000 0.000 0.191 134 E C 1.800 178.496 176.600 0.160 0.000 0.987 134 E CA 0.503 57.012 56.400 0.182 0.000 0.799 134 E CB -0.465 29.375 29.700 0.234 0.000 0.752 134 E HN 0.199 nan 8.360 nan 0.000 0.449 135 F N 0.771 120.739 119.950 0.030 0.000 2.069 135 F HA -0.218 4.309 4.527 0.000 0.000 0.298 135 F C 2.081 177.821 175.800 -0.100 0.000 1.113 135 F CA 2.051 59.994 58.000 -0.094 0.000 1.214 135 F CB -0.700 38.175 39.000 -0.208 0.000 0.978 135 F HN 0.110 nan 8.300 nan 0.000 0.474 136 A N -0.590 122.265 122.820 0.059 0.000 1.908 136 A HA -0.206 4.114 4.320 0.000 0.000 0.218 136 A C 2.184 179.669 177.584 -0.165 0.000 1.181 136 A CA 2.431 54.439 52.037 -0.048 0.000 0.627 136 A CB -1.463 17.569 19.000 0.053 0.000 0.818 136 A HN 0.474 nan 8.150 nan 0.000 0.445 137 T N 0.143 114.606 114.554 -0.152 0.000 2.737 137 T HA 0.028 4.378 4.350 0.000 0.000 0.265 137 T C 2.268 176.748 174.700 -0.367 0.000 1.038 137 T CA 1.564 63.529 62.100 -0.225 0.000 1.144 137 T CB -0.497 68.249 68.868 -0.203 0.000 0.866 137 T HN 0.607 nan 8.240 nan 0.000 0.434 138 A N 1.079 123.609 122.820 -0.482 0.000 1.883 138 A HA -0.082 4.239 4.320 0.000 0.000 0.217 138 A C 2.572 180.000 177.584 -0.260 0.000 1.186 138 A CA 1.586 53.347 52.037 -0.459 0.000 0.624 138 A CB -1.081 17.872 19.000 -0.077 0.000 0.822 138 A HN 0.358 nan 8.150 nan 0.000 0.444 139 V N 0.020 119.718 119.914 -0.359 0.000 2.515 139 V HA -0.211 3.909 4.120 0.000 0.000 0.250 139 V C 2.609 178.633 176.094 -0.116 0.000 1.058 139 V CA 2.037 64.177 62.300 -0.267 0.000 1.064 139 V CB -0.856 30.661 31.823 -0.509 0.000 0.675 139 V HN 0.624 nan 8.190 nan 0.000 0.461 140 R N -0.856 119.534 120.500 -0.183 0.000 2.073 140 R HA -0.197 4.143 4.340 0.000 0.000 0.234 140 R C 2.360 178.523 176.300 -0.228 0.000 1.134 140 R CA 2.006 57.983 56.100 -0.205 0.000 0.952 140 R CB -0.406 29.741 30.300 -0.255 0.000 0.850 140 R HN 0.505 nan 8.270 nan 0.000 0.433 141 Y N -0.140 120.034 120.300 -0.209 0.000 2.128 141 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 141 Y C 2.106 177.904 175.900 -0.170 0.000 1.154 141 Y CA 2.069 60.062 58.100 -0.178 0.000 1.149 141 Y CB -0.640 37.719 38.460 -0.168 0.000 0.976 141 Y HN 0.140 nan 8.280 nan 0.000 0.505 142 F N 0.408 120.295 119.950 -0.104 0.000 2.095 142 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 142 F C 2.273 177.980 175.800 -0.155 0.000 1.104 142 F CA 1.548 59.447 58.000 -0.168 0.000 1.232 142 F CB -0.789 38.086 39.000 -0.209 0.000 0.987 142 F HN -0.048 nan 8.300 nan 0.000 0.475 143 A N -0.706 121.867 122.820 -0.411 0.000 2.067 143 A HA -0.112 4.208 4.320 0.000 0.000 0.219 143 A C 1.993 179.350 177.584 -0.380 0.000 1.158 143 A CA 1.910 53.663 52.037 -0.472 0.000 0.661 143 A CB -1.418 17.457 19.000 -0.207 0.000 0.801 143 A HN 0.558 nan 8.150 nan 0.000 0.452 144 T N -4.764 109.604 114.554 -0.310 0.000 3.069 144 T HA 0.409 4.759 4.350 0.000 0.000 0.252 144 T C 1.220 175.786 174.700 -0.223 0.000 1.053 144 T CA 0.898 62.855 62.100 -0.238 0.000 0.964 144 T CB -0.037 68.700 68.868 -0.217 0.000 1.005 144 T HN 1.588 nan 8.240 nan 0.000 0.532 145 G N 2.138 110.759 108.800 -0.298 0.000 2.305 145 G HA2 -0.227 3.733 3.960 0.000 0.000 0.287 145 G HA3 -0.227 3.733 3.960 0.000 0.000 0.287 145 G C -0.335 174.391 174.900 -0.291 0.000 1.036 145 G CA 0.187 45.111 45.100 -0.294 0.000 0.887 145 G HN 0.710 nan 8.290 nan 0.000 0.505 146 D N -0.283 119.984 120.400 -0.221 0.000 2.396 146 D HA 0.295 4.935 4.640 0.000 0.000 0.225 146 D C 1.199 177.470 176.300 -0.049 0.000 1.121 146 D CA -0.645 53.328 54.000 -0.045 0.000 0.853 146 D CB 0.123 40.941 40.800 0.031 0.000 1.043 146 D HN 0.465 nan 8.370 nan 0.000 0.500 147 H N 1.782 120.903 119.070 0.084 0.000 2.524 147 H HA 0.031 4.587 4.556 0.000 0.000 0.280 147 H C 1.399 176.728 175.328 0.002 0.000 1.018 147 H CA 0.211 56.278 56.048 0.032 0.000 1.165 147 H CB 0.315 30.081 29.762 0.008 0.000 1.411 147 H HN 0.355 nan 8.280 nan 0.000 0.569 148 S N 0.332 116.115 115.700 0.138 0.000 2.603 148 S HA -0.005 4.465 4.470 0.000 0.000 0.220 148 S C 1.109 175.703 174.600 -0.010 0.000 0.967 148 S CA -0.079 58.170 58.200 0.081 0.000 0.920 148 S CB 0.002 63.273 63.200 0.118 0.000 0.773 148 S HN 0.335 nan 8.310 nan 0.000 0.529 149 S N 0.424 116.047 115.700 -0.128 0.000 2.745 149 S HA 0.666 5.136 4.470 0.000 0.000 0.306 149 S C -2.740 171.611 174.600 -0.414 0.000 1.137 149 S CA -1.404 56.621 58.200 -0.290 0.000 0.900 149 S CB 0.887 63.785 63.200 -0.504 0.000 1.176 149 S HN 0.020 nan 8.310 nan 0.000 0.520 150 P HA 0.134 nan 4.420 nan 0.000 0.239 150 P C -0.708 176.191 177.300 -0.669 0.000 1.184 150 P CA 0.505 63.151 63.100 -0.757 0.000 0.760 150 P CB -0.388 30.634 31.700 -1.129 0.000 0.884 151 Y N 0.459 120.527 120.300 -0.387 0.000 2.402 151 Y HA 0.097 4.647 4.550 -0.000 0.000 0.333 151 Y C 1.178 176.930 175.900 -0.247 0.000 1.076 151 Y CA -0.486 57.467 58.100 -0.244 0.000 1.299 151 Y CB 0.163 38.423 38.460 -0.332 0.000 1.197 151 Y HN -0.157 nan 8.280 nan 0.000 0.517 152 I N 5.673 126.214 120.570 -0.048 0.000 2.306 152 I HA 0.017 4.187 4.170 0.000 0.000 0.288 152 I C 1.215 177.273 176.117 -0.099 0.000 1.036 152 I CA -0.405 60.859 61.300 -0.060 0.000 1.221 152 I CB 0.723 38.734 38.000 0.020 0.000 1.385 152 I HN 0.671 nan 8.210 nan 0.000 0.472 153 V N 6.090 125.978 119.914 -0.043 0.000 2.407 153 V HA -0.221 3.899 4.120 0.000 0.000 0.248 153 V C 2.090 178.181 176.094 -0.005 0.000 1.055 153 V CA 1.584 63.878 62.300 -0.010 0.000 1.049 153 V CB -0.464 31.305 31.823 -0.090 0.000 0.662 153 V HN 0.741 nan 8.190 nan 0.000 0.455 154 K N -0.029 120.376 120.400 0.008 0.000 2.097 154 K HA -0.140 4.180 4.320 0.000 0.000 0.206 154 K C 1.943 178.425 176.600 -0.195 0.000 1.049 154 K CA 1.784 58.050 56.287 -0.036 0.000 0.933 154 K CB -0.335 32.170 32.500 0.009 0.000 0.717 154 K HN 0.526 nan 8.250 nan 0.000 0.442 155 D N 1.015 121.263 120.400 -0.253 0.000 2.097 155 D HA -0.100 4.540 4.640 0.000 0.000 0.197 155 D C 1.880 177.549 176.300 -1.052 0.000 0.984 155 D CA 0.987 54.751 54.000 -0.394 0.000 0.826 155 D CB -0.206 40.514 40.800 -0.133 0.000 0.973 155 D HN 0.130 nan 8.370 nan 0.000 0.460 156 I N 1.098 120.921 120.570 -1.245 0.000 2.208 156 I HA -0.259 3.911 4.170 0.000 0.000 0.245 156 I C 2.448 177.938 176.117 -1.044 0.000 1.097 156 I CA 1.132 61.533 61.300 -1.498 0.000 1.363 156 I CB -0.277 37.143 38.000 -0.967 0.000 1.051 156 I HN 0.043 nan 8.210 nan 0.000 0.413 157 E N 1.440 121.106 120.200 -0.889 0.000 2.049 157 E HA -0.316 4.034 4.350 0.000 0.000 0.198 157 E C 2.273 178.670 176.600 -0.338 0.000 1.007 157 E CA 1.751 57.743 56.400 -0.681 0.000 0.809 157 E CB -0.106 29.515 29.700 -0.132 0.000 0.749 157 E HN 0.509 nan 8.360 nan 0.000 0.450 158 A N 0.654 123.331 122.820 -0.239 0.000 1.933 158 A HA -0.178 4.142 4.320 0.000 0.000 0.218 158 A C 1.803 179.457 177.584 0.117 0.000 1.175 158 A CA 1.412 53.414 52.037 -0.058 0.000 0.628 158 A CB -1.000 17.980 19.000 -0.033 0.000 0.814 158 A HN 0.513 nan 8.150 nan 0.000 0.444 159 W N 0.019 121.309 121.300 -0.017 0.000 2.338 159 W HA -0.066 4.593 4.660 -0.000 0.000 0.304 159 W C 1.785 178.379 176.519 0.126 0.000 1.212 159 W CA 0.601 58.015 57.345 0.116 0.000 1.264 159 W CB -1.394 28.229 29.460 0.271 0.000 1.142 159 W HN 0.243 nan 8.180 nan 0.000 0.512 160 L N 0.162 121.496 121.223 0.184 0.000 2.554 160 L HA 0.124 4.464 4.340 0.000 0.000 0.226 160 L C 2.396 179.313 176.870 0.078 0.000 1.137 160 L CA 0.454 55.358 54.840 0.106 0.000 0.863 160 L CB -0.953 41.026 42.059 -0.133 0.000 0.985 160 L HN -0.131 nan 8.230 nan 0.000 0.451 161 A N -0.919 121.936 122.820 0.058 0.000 2.067 161 A HA -0.064 4.256 4.320 0.000 0.000 0.219 161 A C 1.245 178.870 177.584 0.067 0.000 1.158 161 A CA 1.416 53.481 52.037 0.047 0.000 0.661 161 A CB -0.143 18.872 19.000 0.026 0.000 0.801 161 A HN 0.319 nan 8.150 nan 0.000 0.452 162 T N -0.895 113.716 114.554 0.095 0.000 2.916 162 T HA 0.536 4.886 4.350 0.000 0.000 0.305 162 T C -3.166 171.611 174.700 0.128 0.000 1.119 162 T CA -1.754 60.400 62.100 0.089 0.000 1.008 162 T CB 1.414 70.317 68.868 0.058 0.000 1.129 162 T HN -0.096 nan 8.240 nan 0.000 0.480 163 P HA 0.327 nan 4.420 nan 0.000 0.266 163 P C -0.669 176.695 177.300 0.107 0.000 1.195 163 P CA 0.052 63.233 63.100 0.135 0.000 0.768 163 P CB 0.402 32.158 31.700 0.093 0.000 0.838 164 R N 1.638 122.216 120.500 0.130 0.000 2.836 164 R HA 0.347 4.687 4.340 0.000 0.000 0.269 164 R C -0.070 176.175 176.300 -0.092 0.000 1.010 164 R CA -0.902 55.163 56.100 -0.058 0.000 0.930 164 R CB 0.857 30.991 30.300 -0.276 0.000 1.218 164 R HN 0.193 nan 8.270 nan 0.000 0.473 165 N N 1.083 119.661 118.700 -0.203 0.000 3.259 165 N HA 0.032 4.772 4.740 0.000 0.000 0.308 165 N C -1.071 174.336 175.510 -0.172 0.000 1.334 165 N CA -0.309 52.664 53.050 -0.129 0.000 1.202 165 N CB -0.008 38.413 38.487 -0.110 0.000 1.485 165 N HN 0.298 nan 8.380 nan 0.000 0.549 166 W N 0.629 121.881 121.300 -0.080 0.000 2.264 166 W HA 0.069 4.729 4.660 -0.000 0.000 0.331 166 W C 0.585 177.010 176.519 -0.156 0.000 1.364 166 W CA -0.403 56.854 57.345 -0.146 0.000 1.253 166 W CB 0.466 29.776 29.460 -0.250 0.000 1.215 166 W HN 0.229 nan 8.180 nan 0.000 0.561 167 D N 4.384 124.845 120.400 0.102 0.000 2.420 167 D HA 0.257 4.897 4.640 0.000 0.000 0.255 167 D C -1.273 175.032 176.300 0.009 0.000 1.185 167 D CA -0.427 53.585 54.000 0.019 0.000 0.904 167 D CB 0.431 41.222 40.800 -0.014 0.000 1.102 167 D HN 0.244 nan 8.370 nan 0.000 0.534 168 L N 3.059 124.253 121.223 -0.048 0.000 2.276 168 L HA 0.398 4.738 4.340 0.000 0.000 0.286 168 L C 0.318 177.133 176.870 -0.091 0.000 1.061 168 L CA -1.120 53.673 54.840 -0.078 0.000 0.807 168 L CB 1.719 43.670 42.059 -0.179 0.000 1.177 168 L HN 0.086 nan 8.230 nan 0.000 0.429 169 V N 2.883 122.735 119.914 -0.104 0.000 2.521 169 V HA 0.153 4.273 4.120 0.000 0.000 0.286 169 V C 1.111 177.040 176.094 -0.276 0.000 1.034 169 V CA -0.305 61.900 62.300 -0.159 0.000 1.045 169 V CB 0.957 32.695 31.823 -0.142 0.000 0.974 169 V HN 0.908 nan 8.190 nan 0.000 0.480 170 G N 4.301 112.987 108.800 -0.190 0.000 2.491 170 G HA2 0.188 4.148 3.960 0.000 0.000 0.242 170 G HA3 0.188 4.148 3.960 0.000 0.000 0.242 170 G C 0.962 175.724 174.900 -0.229 0.000 1.266 170 G CA -0.284 44.712 45.100 -0.173 0.000 0.844 170 G HN 0.955 nan 8.290 nan 0.000 0.571 171 R N 0.289 120.692 120.500 -0.162 0.000 2.241 171 R HA -0.033 4.307 4.340 0.000 0.000 0.224 171 R C 0.155 176.476 176.300 0.036 0.000 1.101 171 R CA 1.479 57.564 56.100 -0.025 0.000 0.995 171 R CB 0.116 30.515 30.300 0.164 0.000 0.870 171 R HN 0.373 nan 8.270 nan 0.000 0.463 172 D N 0.887 121.286 120.400 -0.001 0.000 2.349 172 D HA -0.002 4.638 4.640 0.000 0.000 0.214 172 D C -0.315 175.983 176.300 -0.002 0.000 1.063 172 D CA 0.176 54.182 54.000 0.010 0.000 0.847 172 D CB 0.205 41.010 40.800 0.009 0.000 0.933 172 D HN 0.424 nan 8.370 nan 0.000 0.513 173 E N 0.682 120.868 120.200 -0.023 0.000 2.316 173 E HA 0.138 4.488 4.350 0.000 0.000 0.275 173 E C 0.797 177.393 176.600 -0.007 0.000 1.029 173 E CA -0.207 56.178 56.400 -0.024 0.000 0.871 173 E CB 0.947 30.616 29.700 -0.052 0.000 1.022 173 E HN -0.109 nan 8.360 nan 0.000 0.418 174 R N 2.396 122.897 120.500 0.002 0.000 2.087 174 R HA 0.089 4.429 4.340 0.000 0.000 0.216 174 R C 0.043 176.347 176.300 0.007 0.000 1.114 174 R CA 0.960 57.068 56.100 0.014 0.000 1.002 174 R CB 0.324 30.640 30.300 0.027 0.000 0.903 174 R HN 0.647 nan 8.270 nan 0.000 0.445 175 E N -0.601 119.602 120.200 0.005 0.000 2.423 175 E HA 0.451 4.801 4.350 0.000 0.000 0.280 175 E C -1.225 175.371 176.600 -0.007 0.000 1.030 175 E CA -0.958 55.438 56.400 -0.007 0.000 0.812 175 E CB 1.979 31.695 29.700 0.025 0.000 1.313 175 E HN -0.118 nan 8.360 nan 0.000 0.456 176 R N 0.602 121.092 120.500 -0.017 0.000 2.621 176 R HA 0.250 4.590 4.340 0.000 0.000 0.284 176 R C -1.228 175.068 176.300 -0.007 0.000 0.998 176 R CA -0.801 55.292 56.100 -0.011 0.000 0.895 176 R CB 2.578 32.866 30.300 -0.020 0.000 1.195 176 R HN 0.632 nan 8.270 nan 0.000 0.450 177 E N 3.694 123.895 120.200 0.002 0.000 2.129 177 E HA 0.070 4.420 4.350 0.000 0.000 0.283 177 E C 0.571 177.171 176.600 -0.001 0.000 1.080 177 E CA -0.092 56.311 56.400 0.005 0.000 0.867 177 E CB 0.690 30.396 29.700 0.011 0.000 1.056 177 E HN 0.522 nan 8.360 nan 0.000 0.404 178 L N 3.172 124.394 121.223 -0.003 0.000 2.179 178 L HA 0.209 4.549 4.340 0.000 0.000 0.208 178 L C 0.842 177.713 176.870 0.001 0.000 1.096 178 L CA 0.525 55.363 54.840 -0.004 0.000 0.779 178 L CB -0.105 41.951 42.059 -0.004 0.000 0.922 178 L HN 0.518 nan 8.230 nan 0.000 0.443 179 A N -1.642 121.181 122.820 0.006 0.000 2.586 179 A HA 0.595 4.915 4.320 0.000 0.000 0.290 179 A C -2.735 174.856 177.584 0.011 0.000 1.086 179 A CA -0.995 51.047 52.037 0.009 0.000 0.665 179 A CB 0.499 19.506 19.000 0.012 0.000 1.279 179 A HN -0.242 nan 8.150 nan 0.000 0.423 180 P HA 0.310 nan 4.420 nan 0.000 0.263 180 P C 0.958 178.268 177.300 0.016 0.000 1.195 180 P CA 2.341 65.449 63.100 0.013 0.000 0.762 180 P CB 0.487 32.195 31.700 0.012 0.000 0.799 181 G N 1.831 110.640 108.800 0.016 0.000 2.155 181 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 181 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 181 G C -0.076 174.837 174.900 0.021 0.000 0.983 181 G CA -0.048 45.063 45.100 0.019 0.000 0.676 181 G HN 0.519 nan 8.290 nan 0.000 0.528 182 V N 0.550 120.474 119.914 0.018 0.000 2.357 182 V HA 0.480 4.601 4.120 0.000 0.000 0.281 182 V C -0.431 175.665 176.094 0.002 0.000 1.015 182 V CA -1.037 61.268 62.300 0.009 0.000 0.827 182 V CB 1.406 33.235 31.823 0.011 0.000 1.018 182 V HN 0.339 nan 8.190 nan 0.000 0.432 183 N N 3.605 122.303 118.700 -0.003 0.000 2.372 183 N HA 0.621 5.361 4.740 0.000 0.000 0.285 183 N C -0.851 174.618 175.510 -0.068 0.000 1.008 183 N CA -0.548 52.497 53.050 -0.008 0.000 0.880 183 N CB 2.319 40.835 38.487 0.049 0.000 1.239 183 N HN 0.604 nan 8.380 nan 0.000 0.484 184 L N 3.182 124.364 121.223 -0.068 0.000 2.319 184 L HA 0.450 4.790 4.340 0.000 0.000 0.280 184 L C -1.307 175.466 176.870 -0.162 0.000 1.099 184 L CA -0.036 54.740 54.840 -0.107 0.000 0.828 184 L CB 0.152 42.176 42.059 -0.058 0.000 1.150 184 L HN 0.442 nan 8.230 nan 0.000 0.442 185 L N 4.848 125.885 121.223 -0.310 0.000 2.322 185 L HA 0.447 4.787 4.340 0.000 0.000 0.281 185 L C -0.183 176.413 176.870 -0.457 0.000 1.014 185 L CA -0.696 53.904 54.840 -0.401 0.000 0.815 185 L CB 1.372 43.048 42.059 -0.638 0.000 1.247 185 L HN 0.608 nan 8.230 nan 0.000 0.421 186 N N 2.292 120.871 118.700 -0.201 0.000 2.521 186 N HA 0.168 4.908 4.740 0.000 0.000 0.236 186 N C 0.307 175.848 175.510 0.051 0.000 1.067 186 N CA -0.226 52.786 53.050 -0.064 0.000 0.939 186 N CB 0.467 38.972 38.487 0.030 0.000 1.201 186 N HN 0.347 nan 8.380 nan 0.000 0.511 187 F N 2.122 122.122 119.950 0.084 0.000 2.456 187 F HA 0.226 4.753 4.527 0.000 0.000 0.298 187 F C 2.079 177.904 175.800 0.041 0.000 1.104 187 F CA 0.575 58.610 58.000 0.058 0.000 1.435 187 F CB -0.916 38.113 39.000 0.049 0.000 1.078 187 F HN 0.604 nan 8.300 nan 0.000 0.546 188 G N -0.046 108.890 108.800 0.227 0.000 2.569 188 G HA2 -0.306 3.654 3.960 0.000 0.000 0.259 188 G HA3 -0.306 3.654 3.960 0.000 0.000 0.259 188 G C 0.142 175.044 174.900 0.004 0.000 1.263 188 G CA -0.114 45.036 45.100 0.083 0.000 0.928 188 G HN 0.406 nan 8.290 nan 0.000 0.572 189 T N 0.704 115.263 114.554 0.008 0.000 2.916 189 T HA 0.594 4.944 4.350 0.000 0.000 0.303 189 T C 1.193 175.959 174.700 0.110 0.000 1.025 189 T CA 1.581 63.715 62.100 0.056 0.000 1.142 189 T CB 0.261 69.187 68.868 0.097 0.000 0.947 189 T HN 2.309 nan 8.240 nan 0.000 0.544 190 G N 3.457 112.351 108.800 0.157 0.000 3.091 190 G HA2 0.034 3.994 3.960 0.000 0.000 0.137 190 G HA3 0.034 3.994 3.960 0.000 0.000 0.137 190 G C 0.623 175.656 174.900 0.222 0.000 1.180 190 G CA 0.547 45.767 45.100 0.199 0.000 1.466 190 G HN 0.741 nan 8.290 nan 0.000 0.704 191 H N 1.304 120.458 119.070 0.140 0.000 2.321 191 H HA 0.301 4.857 4.556 0.000 0.000 0.295 191 H C 1.160 176.538 175.328 0.084 0.000 1.102 191 H CA 3.151 59.220 56.048 0.035 0.000 1.266 191 H CB -0.172 29.539 29.762 -0.085 0.000 1.363 191 H HN 0.721 nan 8.280 nan 0.000 0.492 192 A N -1.733 121.052 122.820 -0.058 0.000 2.539 192 A HA 0.527 4.847 4.320 0.000 0.000 0.272 192 A C 1.580 179.132 177.584 -0.053 0.000 1.286 192 A CA -0.003 51.965 52.037 -0.115 0.000 0.792 192 A CB 0.602 19.469 19.000 -0.222 0.000 1.355 192 A HN 0.283 nan 8.150 nan 0.000 0.472 193 S N -0.749 114.855 115.700 -0.159 0.000 2.382 193 S HA 0.195 4.665 4.470 0.000 0.000 0.228 193 S C 0.890 175.367 174.600 -0.206 0.000 1.027 193 S CA 1.407 59.515 58.200 -0.153 0.000 0.991 193 S CB -0.080 63.035 63.200 -0.141 0.000 0.823 193 S HN 1.528 nan 8.310 nan 0.000 0.469 194 G N 1.369 110.024 108.800 -0.241 0.000 2.564 194 G HA2 0.520 4.480 3.960 0.000 0.000 0.282 194 G HA3 0.520 4.480 3.960 0.000 0.000 0.282 194 G C -0.848 173.972 174.900 -0.133 0.000 1.469 194 G CA -0.654 44.087 45.100 -0.599 0.000 1.185 194 G HN -0.054 nan 8.290 nan 0.000 0.585 195 M N 2.331 121.917 119.600 -0.024 0.000 2.264 195 M HA 0.535 5.015 4.480 0.000 0.000 0.352 195 M C -0.314 176.077 176.300 0.150 0.000 1.173 195 M CA -0.741 54.626 55.300 0.110 0.000 1.075 195 M CB 1.295 34.004 32.600 0.182 0.000 1.621 195 M HN 0.257 nan 8.290 nan 0.000 0.457 196 L N 1.489 122.776 121.223 0.108 0.000 2.362 196 L HA 0.923 5.264 4.340 0.000 0.000 0.271 196 L C 0.497 177.342 176.870 -0.042 0.000 1.002 196 L CA -0.745 54.071 54.840 -0.041 0.000 0.818 196 L CB 2.192 44.282 42.059 0.052 0.000 1.298 196 L HN 0.804 nan 8.230 nan 0.000 0.420 197 G N 1.990 110.487 108.800 -0.505 0.000 2.600 197 G HA2 0.746 4.706 3.960 0.000 0.000 0.303 197 G HA3 0.746 4.706 3.960 0.000 0.000 0.303 197 G C -1.669 173.007 174.900 -0.373 0.000 1.253 197 G CA -0.505 44.350 45.100 -0.409 0.000 0.974 197 G HN 0.394 nan 8.290 nan 0.000 0.483 198 L N 0.729 121.673 121.223 -0.465 0.000 2.482 198 L HA 0.621 4.961 4.340 0.000 0.000 0.269 198 L C -0.214 176.468 176.870 -0.314 0.000 0.967 198 L CA -0.823 53.783 54.840 -0.390 0.000 0.851 198 L CB 1.595 43.355 42.059 -0.500 0.000 1.242 198 L HN 0.715 nan 8.230 nan 0.000 0.404 199 A N 4.886 127.593 122.820 -0.188 0.000 2.276 199 A HA 0.656 4.976 4.320 0.000 0.000 0.300 199 A C -0.697 176.871 177.584 -0.027 0.000 1.235 199 A CA -0.342 51.659 52.037 -0.061 0.000 0.867 199 A CB 0.963 20.019 19.000 0.093 0.000 1.137 199 A HN 0.398 nan 8.150 nan 0.000 0.527 200 V N 4.934 124.840 119.914 -0.014 0.000 2.349 200 V HA 0.289 4.409 4.120 0.000 0.000 0.284 200 V C 0.267 176.378 176.094 0.028 0.000 1.014 200 V CA -0.580 61.729 62.300 0.015 0.000 0.826 200 V CB 1.052 32.892 31.823 0.028 0.000 1.009 200 V HN 0.979 nan 8.190 nan 0.000 0.431 201 R N 4.138 124.649 120.500 0.019 0.000 2.490 201 R HA 0.655 4.995 4.340 0.000 0.000 0.280 201 R C -0.666 175.645 176.300 0.019 0.000 1.077 201 R CA -0.155 55.945 56.100 0.001 0.000 1.065 201 R CB 0.817 31.116 30.300 -0.001 0.000 1.003 201 R HN 0.556 nan 8.270 nan 0.000 0.470 202 L N 0.578 121.801 121.223 -0.001 0.000 2.216 202 L HA 0.334 4.674 4.340 0.000 0.000 0.260 202 L C 1.016 177.894 176.870 0.013 0.000 1.036 202 L CA -0.863 53.995 54.840 0.030 0.000 0.914 202 L CB 1.099 43.192 42.059 0.056 0.000 1.501 202 L HN 0.538 nan 8.230 nan 0.000 0.485 203 E N -0.139 120.080 120.200 0.031 0.000 2.228 203 E HA 0.053 4.403 4.350 0.000 0.000 0.197 203 E C 1.592 178.198 176.600 0.011 0.000 0.909 203 E CA 0.583 56.995 56.400 0.021 0.000 0.911 203 E CB 0.274 29.994 29.700 0.033 0.000 0.887 203 E HN 0.427 nan 8.360 nan 0.000 0.481 204 K N 0.963 121.376 120.400 0.022 0.000 2.217 204 K HA -0.055 4.265 4.320 0.000 0.000 0.202 204 K C 1.131 177.725 176.600 -0.010 0.000 1.051 204 K CA 0.727 57.020 56.287 0.010 0.000 0.952 204 K CB 0.131 32.642 32.500 0.018 0.000 0.736 204 K HN 0.189 nan 8.250 nan 0.000 0.453 205 Q N -1.476 118.309 119.800 -0.025 0.000 2.456 205 Q HA 0.276 4.616 4.340 0.000 0.000 0.283 205 Q C -2.660 173.270 176.000 -0.117 0.000 1.084 205 Q CA -2.121 53.633 55.803 -0.082 0.000 0.801 205 Q CB 1.779 30.445 28.738 -0.120 0.000 1.434 205 Q HN -0.311 nan 8.270 nan 0.000 0.419 206 P HA -0.119 nan 4.420 nan 0.000 0.217 206 P C 0.287 177.484 177.300 -0.170 0.000 1.151 206 P CA 2.290 65.310 63.100 -0.134 0.000 0.849 206 P CB -0.034 31.585 31.700 -0.135 0.000 0.787 207 G N -2.850 105.757 108.800 -0.321 0.000 2.298 207 G HA2 0.089 4.049 3.960 0.000 0.000 0.309 207 G HA3 0.089 4.049 3.960 0.000 0.000 0.309 207 G C -1.536 172.999 174.900 -0.609 0.000 1.279 207 G CA -1.001 43.871 45.100 -0.381 0.000 1.042 207 G HN 0.033 nan 8.290 nan 0.000 0.480 208 F N -0.729 119.134 119.950 -0.144 0.000 2.576 208 F HA 0.730 5.257 4.527 0.000 0.000 0.313 208 F C -0.031 175.643 175.800 -0.209 0.000 1.078 208 F CA -0.863 57.008 58.000 -0.215 0.000 0.921 208 F CB 2.246 41.062 39.000 -0.308 0.000 1.232 208 F HN 0.484 nan 8.300 nan 0.000 0.459 209 L N 4.243 125.444 121.223 -0.037 0.000 2.298 209 L HA 0.549 4.889 4.340 0.000 0.000 0.284 209 L C -1.208 175.518 176.870 -0.240 0.000 1.013 209 L CA -0.383 54.386 54.840 -0.118 0.000 0.824 209 L CB 0.739 42.766 42.059 -0.054 0.000 1.221 209 L HN 0.465 nan 8.230 nan 0.000 0.418 210 L N 6.275 127.273 121.223 -0.374 0.000 2.281 210 L HA 0.335 4.675 4.340 0.000 0.000 0.285 210 L C 0.928 177.627 176.870 -0.285 0.000 1.074 210 L CA -0.461 54.059 54.840 -0.533 0.000 0.817 210 L CB 1.194 42.626 42.059 -1.045 0.000 1.168 210 L HN 0.671 nan 8.230 nan 0.000 0.434 211 V N -0.853 119.038 119.914 -0.039 0.000 3.548 211 V HA 0.172 4.292 4.120 0.000 0.000 0.279 211 V C 1.075 177.337 176.094 0.280 0.000 1.446 211 V CA 0.512 62.936 62.300 0.207 0.000 1.023 211 V CB 0.646 32.522 31.823 0.088 0.000 0.820 211 V HN 0.961 nan 8.190 nan 0.000 0.438 212 S N 1.784 117.657 115.700 0.289 0.000 3.938 212 S HA -0.359 4.111 4.470 0.000 0.000 0.624 212 S C 0.813 175.481 174.600 0.112 0.000 2.186 212 S CA 1.915 60.261 58.200 0.244 0.000 4.144 212 S CB -1.672 61.657 63.200 0.216 0.000 0.230 212 S HN 0.732 nan 8.310 nan 0.000 0.755 213 D N 1.702 122.054 120.400 -0.080 0.000 2.363 213 D HA 0.362 5.002 4.640 0.000 0.000 0.226 213 D C 1.671 177.796 176.300 -0.293 0.000 1.020 213 D CA 0.962 54.798 54.000 -0.273 0.000 0.892 213 D CB -0.749 39.565 40.800 -0.810 0.000 0.900 213 D HN 0.659 nan 8.370 nan 0.000 0.531 214 A N -0.465 122.306 122.820 -0.082 0.000 2.125 214 A HA -0.078 4.242 4.320 0.000 0.000 0.219 214 A C 1.126 178.692 177.584 -0.030 0.000 1.156 214 A CA 0.525 52.536 52.037 -0.043 0.000 0.671 214 A CB -0.029 18.904 19.000 -0.112 0.000 0.794 214 A HN 0.361 nan 8.150 nan 0.000 0.459 215 C N -1.771 117.570 119.300 0.067 0.000 2.887 215 C HA 0.526 4.986 4.460 0.000 0.000 0.379 215 C C 0.673 175.841 174.990 0.296 0.000 1.064 215 C CA -1.144 57.982 59.018 0.180 0.000 1.282 215 C CB -0.816 27.074 27.740 0.250 0.000 1.749 215 C HN 0.474 nan 8.230 nan 0.000 0.489 216 Y N 2.863 123.269 120.300 0.176 0.000 2.145 216 Y HA 0.063 4.613 4.550 0.000 0.000 0.286 216 Y C 1.969 177.928 175.900 0.099 0.000 1.145 216 Y CA 2.110 60.313 58.100 0.172 0.000 1.148 216 Y CB -0.288 38.276 38.460 0.173 0.000 0.981 216 Y HN 0.781 nan 8.280 nan 0.000 0.507 217 T N -4.973 109.614 114.554 0.054 0.000 2.841 217 T HA 0.673 5.024 4.350 0.000 0.000 0.296 217 T C 0.954 175.124 174.700 -0.883 0.000 1.166 217 T CA -0.410 61.516 62.100 -0.289 0.000 1.007 217 T CB 1.539 70.381 68.868 -0.044 0.000 1.253 217 T HN 0.022 nan 8.240 nan 0.000 0.511 218 A N 0.664 122.919 122.820 -0.941 0.000 2.024 218 A HA 0.019 4.339 4.320 0.000 0.000 0.220 218 A C 2.420 179.897 177.584 -0.179 0.000 1.164 218 A CA 2.523 54.183 52.037 -0.629 0.000 0.643 218 A CB -1.555 17.373 19.000 -0.120 0.000 0.806 218 A HN 1.172 nan 8.150 nan 0.000 0.451 219 T N -0.767 113.720 114.554 -0.112 0.000 2.904 219 T HA -0.119 4.231 4.350 0.000 0.000 0.267 219 T C 1.699 176.410 174.700 0.019 0.000 1.059 219 T CA 1.392 63.485 62.100 -0.012 0.000 1.137 219 T CB -0.638 68.240 68.868 0.016 0.000 0.879 219 T HN 0.540 nan 8.240 nan 0.000 0.467 220 N N 0.067 118.781 118.700 0.023 0.000 2.149 220 N HA -0.122 4.618 4.740 0.000 0.000 0.188 220 N C 1.594 177.173 175.510 0.115 0.000 1.019 220 N CA 1.503 54.614 53.050 0.100 0.000 0.857 220 N CB -0.466 38.120 38.487 0.164 0.000 0.997 220 N HN 0.489 nan 8.380 nan 0.000 0.426 221 Y N 1.413 121.653 120.300 -0.101 0.000 2.200 221 Y HA -0.026 4.524 4.550 0.000 0.000 0.290 221 Y C 1.787 177.690 175.900 0.005 0.000 1.137 221 Y CA 1.199 59.283 58.100 -0.027 0.000 1.163 221 Y CB -0.590 37.877 38.460 0.011 0.000 0.988 221 Y HN 0.215 nan 8.280 nan 0.000 0.518 222 G N 0.028 108.837 108.800 0.016 0.000 2.547 222 G HA2 -0.297 3.663 3.960 0.000 0.000 0.271 222 G HA3 -0.297 3.663 3.960 0.000 0.000 0.271 222 G C -2.306 172.525 174.900 -0.115 0.000 1.209 222 G CA -0.296 44.776 45.100 -0.048 0.000 0.959 222 G HN 0.375 nan 8.290 nan 0.000 0.563 223 P HA 0.464 nan 4.420 nan 0.000 0.281 223 P C -2.088 175.189 177.300 -0.038 0.000 1.249 223 P CA -1.084 61.958 63.100 -0.097 0.000 0.810 223 P CB 0.273 31.914 31.700 -0.099 0.000 1.008 224 P HA 0.309 nan 4.420 nan 0.000 0.279 224 P C -0.736 176.550 177.300 -0.024 0.000 1.239 224 P CA -0.473 62.610 63.100 -0.027 0.000 0.789 224 P CB 0.603 32.299 31.700 -0.006 0.000 0.933 225 A N 4.056 126.855 122.820 -0.036 0.000 2.511 225 A HA 0.208 4.528 4.320 0.000 0.000 0.242 225 A C 0.267 177.879 177.584 0.046 0.000 1.069 225 A CA -0.013 52.020 52.037 -0.008 0.000 0.763 225 A CB -0.204 18.782 19.000 -0.023 0.000 1.001 225 A HN 0.557 nan 8.150 nan 0.000 0.498 226 R N 2.158 122.710 120.500 0.086 0.000 2.483 226 R HA 0.272 4.612 4.340 0.000 0.000 0.303 226 R C -0.669 175.723 176.300 0.153 0.000 0.987 226 R CA -0.668 55.492 56.100 0.100 0.000 0.881 226 R CB 1.912 32.257 30.300 0.076 0.000 1.177 226 R HN 0.813 nan 8.270 nan 0.000 0.451 227 R N 1.411 121.994 120.500 0.139 0.000 2.585 227 R HA 0.092 4.432 4.340 0.000 0.000 0.275 227 R C 0.393 176.686 176.300 -0.011 0.000 1.018 227 R CA 0.168 56.311 56.100 0.071 0.000 1.072 227 R CB 0.465 30.760 30.300 -0.007 0.000 0.953 227 R HN 0.583 nan 8.270 nan 0.000 0.419 228 A N 2.264 124.990 122.820 -0.156 0.000 2.327 228 A HA 0.450 4.770 4.320 0.000 0.000 0.255 228 A C 0.640 178.196 177.584 -0.046 0.000 1.099 228 A CA 0.074 52.089 52.037 -0.037 0.000 0.801 228 A CB 0.300 19.194 19.000 -0.177 0.000 1.062 228 A HN 0.764 nan 8.150 nan 0.000 0.496 229 G N -2.013 106.854 108.800 0.112 0.000 2.588 229 G HA2 0.545 4.505 3.960 0.000 0.000 0.281 229 G HA3 0.545 4.505 3.960 0.000 0.000 0.281 229 G C 0.475 175.465 174.900 0.150 0.000 1.236 229 G CA 0.238 45.405 45.100 0.111 0.000 0.969 229 G HN 2.292 nan 8.290 nan 0.000 0.504 230 V N -2.975 117.031 119.914 0.154 0.000 5.578 230 V HA -0.194 3.926 4.120 0.000 0.000 0.275 230 V C -0.113 176.008 176.094 0.045 0.000 0.642 230 V CA 0.562 62.943 62.300 0.136 0.000 0.613 230 V CB -2.589 29.359 31.823 0.209 0.000 0.301 230 V HN 0.510 nan 8.190 nan 0.000 0.782 231 L N 1.313 122.522 121.223 -0.023 0.000 2.312 231 L HA 0.468 4.808 4.340 0.000 0.000 0.281 231 L C 1.851 178.719 176.870 -0.003 0.000 1.070 231 L CA -0.014 54.781 54.840 -0.075 0.000 0.805 231 L CB 1.195 43.136 42.059 -0.196 0.000 1.174 231 L HN 0.567 nan 8.230 nan 0.000 0.434 232 H N 2.067 121.091 119.070 -0.077 0.000 2.299 232 H HA -0.089 4.467 4.556 0.000 0.000 0.302 232 H C -0.160 175.172 175.328 0.007 0.000 1.078 232 H CA 1.361 57.400 56.048 -0.015 0.000 1.323 232 H CB 0.705 30.468 29.762 0.001 0.000 1.381 232 H HN 0.630 nan 8.280 nan 0.000 0.498 233 D N 0.158 120.510 120.400 -0.081 0.000 2.358 233 D HA 0.065 4.705 4.640 0.000 0.000 0.253 233 D C 1.007 177.321 176.300 0.024 0.000 1.288 233 D CA 0.013 53.946 54.000 -0.112 0.000 0.950 233 D CB 1.296 42.063 40.800 -0.053 0.000 1.197 233 D HN 0.369 nan 8.370 nan 0.000 0.550 234 T N 1.410 115.965 114.554 0.002 0.000 2.746 234 T HA -0.133 4.217 4.350 0.000 0.000 0.267 234 T C 2.071 176.843 174.700 0.120 0.000 1.039 234 T CA 0.529 62.664 62.100 0.059 0.000 1.142 234 T CB -0.012 68.862 68.868 0.010 0.000 0.866 234 T HN 0.365 nan 8.240 nan 0.000 0.444 235 I N 2.454 123.060 120.570 0.061 0.000 2.179 235 I HA -0.022 4.148 4.170 0.000 0.000 0.242 235 I C 3.052 179.205 176.117 0.061 0.000 1.088 235 I CA 1.619 62.951 61.300 0.053 0.000 1.357 235 I CB -1.992 36.022 38.000 0.023 0.000 1.051 235 I HN 0.454 nan 8.210 nan 0.000 0.409 236 G N -0.102 108.738 108.800 0.066 0.000 2.440 236 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 236 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 236 G C 1.789 176.735 174.900 0.077 0.000 1.154 236 G CA 0.915 46.055 45.100 0.067 0.000 0.767 236 G HN 0.420 nan 8.290 nan 0.000 0.552 237 Y N 1.727 122.027 120.300 0.000 0.000 2.114 237 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 237 Y C 2.495 178.382 175.900 -0.021 0.000 1.143 237 Y CA 2.128 60.221 58.100 -0.011 0.000 1.135 237 Y CB -0.100 38.358 38.460 -0.003 0.000 0.980 237 Y HN 0.184 nan 8.280 nan 0.000 0.499 238 D N 0.021 120.430 120.400 0.015 0.000 2.104 238 D HA -0.166 4.474 4.640 0.000 0.000 0.194 238 D C 2.251 178.474 176.300 -0.128 0.000 0.994 238 D CA 1.605 55.560 54.000 -0.076 0.000 0.830 238 D CB -0.336 40.492 40.800 0.047 0.000 0.959 238 D HN 0.394 nan 8.370 nan 0.000 0.452 239 R N -0.068 120.393 120.500 -0.065 0.000 2.096 239 R HA -0.062 4.278 4.340 0.000 0.000 0.235 239 R C 2.256 178.511 176.300 -0.075 0.000 1.127 239 R CA 1.397 57.468 56.100 -0.047 0.000 0.968 239 R CB -0.381 29.910 30.300 -0.016 0.000 0.861 239 R HN 0.148 nan 8.270 nan 0.000 0.440 240 T N 0.492 114.956 114.554 -0.151 0.000 2.812 240 T HA -0.059 4.291 4.350 0.000 0.000 0.264 240 T C 1.991 176.490 174.700 -0.334 0.000 1.042 240 T CA 1.088 63.044 62.100 -0.241 0.000 1.140 240 T CB -0.070 68.626 68.868 -0.286 0.000 0.870 240 T HN -0.017 nan 8.240 nan 0.000 0.445 241 V N 1.756 121.441 119.914 -0.381 0.000 2.287 241 V HA -0.196 3.924 4.120 0.000 0.000 0.248 241 V C 2.692 178.718 176.094 -0.114 0.000 1.053 241 V CA 1.933 64.074 62.300 -0.265 0.000 1.027 241 V CB -0.871 30.756 31.823 -0.327 0.000 0.646 241 V HN 0.439 nan 8.190 nan 0.000 0.447 242 S N -1.507 114.135 115.700 -0.097 0.000 2.368 242 S HA -0.241 4.229 4.470 0.000 0.000 0.225 242 S C 1.950 176.569 174.600 0.031 0.000 1.030 242 S CA 1.550 59.729 58.200 -0.035 0.000 0.999 242 S CB -0.542 62.645 63.200 -0.021 0.000 0.844 242 S HN 0.750 nan 8.310 nan 0.000 0.459 243 H N 1.055 120.088 119.070 -0.061 0.000 2.353 243 H HA -0.021 4.535 4.556 0.000 0.000 0.300 243 H C 2.066 177.414 175.328 0.034 0.000 1.090 243 H CA 1.536 57.583 56.048 -0.002 0.000 1.327 243 H CB -0.204 29.556 29.762 -0.004 0.000 1.383 243 H HN 0.335 nan 8.280 nan 0.000 0.508 244 I N 0.516 120.975 120.570 -0.186 0.000 2.163 244 I HA -0.315 3.856 4.170 0.000 0.000 0.243 244 I C 3.003 179.153 176.117 0.056 0.000 1.085 244 I CA 1.442 62.651 61.300 -0.152 0.000 1.347 244 I CB -0.339 37.550 38.000 -0.185 0.000 1.044 244 I HN 0.237 nan 8.210 nan 0.000 0.408 245 R N 0.580 121.162 120.500 0.136 0.000 2.082 245 R HA -0.257 4.083 4.340 0.000 0.000 0.234 245 R C 2.488 178.836 176.300 0.080 0.000 1.136 245 R CA 1.870 58.065 56.100 0.158 0.000 0.935 245 R CB -0.380 29.916 30.300 -0.008 0.000 0.842 245 R HN 0.306 nan 8.270 nan 0.000 0.430 246 Q N -0.303 119.521 119.800 0.040 0.000 2.084 246 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 246 Q C 1.844 177.857 176.000 0.022 0.000 0.978 246 Q CA 1.858 57.680 55.803 0.032 0.000 0.844 246 Q CB -0.420 28.352 28.738 0.058 0.000 0.898 246 Q HN 0.522 nan 8.270 nan 0.000 0.426 247 Y N 0.479 120.694 120.300 -0.142 0.000 2.145 247 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 247 Y C 2.200 178.052 175.900 -0.080 0.000 1.145 247 Y CA 2.108 60.119 58.100 -0.148 0.000 1.148 247 Y CB -0.459 37.825 38.460 -0.293 0.000 0.981 247 Y HN 0.185 nan 8.280 nan 0.000 0.507 248 A N -0.044 122.885 122.820 0.183 0.000 1.897 248 A HA -0.141 4.179 4.320 0.000 0.000 0.215 248 A C 2.086 179.676 177.584 0.010 0.000 1.181 248 A CA 1.708 53.807 52.037 0.103 0.000 0.620 248 A CB -0.642 18.407 19.000 0.083 0.000 0.821 248 A HN 0.600 nan 8.150 nan 0.000 0.443 249 E N 0.328 120.543 120.200 0.025 0.000 2.072 249 E HA -0.138 4.212 4.350 0.000 0.000 0.191 249 E C 2.228 178.806 176.600 -0.037 0.000 0.985 249 E CA 1.385 57.788 56.400 0.005 0.000 0.801 249 E CB -0.191 29.523 29.700 0.024 0.000 0.750 249 E HN 0.765 nan 8.360 nan 0.000 0.452 250 S N 0.356 116.017 115.700 -0.065 0.000 2.507 250 S HA -0.056 4.414 4.470 0.000 0.000 0.235 250 S C 1.633 176.159 174.600 -0.123 0.000 0.988 250 S CA 0.639 58.783 58.200 -0.092 0.000 0.944 250 S CB 0.013 63.147 63.200 -0.110 0.000 0.762 250 S HN 0.140 nan 8.310 nan 0.000 0.526 251 R N -0.019 120.400 120.500 -0.136 0.000 2.509 251 R HA 0.298 4.638 4.340 0.000 0.000 0.297 251 R C -0.031 176.208 176.300 -0.101 0.000 0.951 251 R CA 0.473 56.488 56.100 -0.142 0.000 1.103 251 R CB 0.447 30.618 30.300 -0.215 0.000 1.283 251 R HN 0.352 nan 8.270 nan 0.000 0.534 252 S N 0.877 116.529 115.700 -0.080 0.000 3.587 252 S HA -0.151 4.319 4.470 0.000 0.000 0.337 252 S C 0.122 174.658 174.600 -0.108 0.000 1.119 252 S CA 0.512 58.666 58.200 -0.076 0.000 0.976 252 S CB -1.649 61.507 63.200 -0.074 0.000 0.922 252 S HN 0.311 nan 8.310 nan 0.000 0.503 253 L N 1.544 122.709 121.223 -0.097 0.000 2.349 253 L HA 0.285 4.625 4.340 0.000 0.000 0.275 253 L C 0.908 177.695 176.870 -0.139 0.000 1.115 253 L CA -0.221 54.540 54.840 -0.132 0.000 0.820 253 L CB 0.564 42.589 42.059 -0.056 0.000 1.135 253 L HN 0.081 nan 8.230 nan 0.000 0.445 254 T N 2.529 116.946 114.554 -0.228 0.000 2.814 254 T HA 0.189 4.539 4.350 0.000 0.000 0.297 254 T C 0.212 174.821 174.700 -0.153 0.000 0.956 254 T CA -0.479 61.518 62.100 -0.173 0.000 1.123 254 T CB 0.958 69.712 68.868 -0.191 0.000 0.902 254 T HN 0.216 nan 8.240 nan 0.000 0.528 255 V N 5.340 125.077 119.914 -0.295 0.000 2.470 255 V HA 0.146 4.266 4.120 0.000 0.000 0.276 255 V C 0.027 175.657 176.094 -0.773 0.000 1.040 255 V CA -0.598 61.381 62.300 -0.535 0.000 1.008 255 V CB 0.545 31.888 31.823 -0.801 0.000 0.990 255 V HN 0.561 nan 8.190 nan 0.000 0.477 256 L N 6.809 127.690 121.223 -0.569 0.000 2.265 256 L HA 0.526 4.866 4.340 0.000 0.000 0.289 256 L C -0.141 176.473 176.870 -0.427 0.000 1.033 256 L CA -0.067 54.472 54.840 -0.501 0.000 0.814 256 L CB 0.600 42.397 42.059 -0.437 0.000 1.203 256 L HN 0.389 nan 8.230 nan 0.000 0.423 257 F N 0.973 120.918 119.950 -0.009 0.000 2.406 257 F HA 0.368 4.895 4.527 -0.000 0.000 0.327 257 F C 1.698 177.536 175.800 0.063 0.000 1.153 257 F CA 0.067 58.082 58.000 0.026 0.000 1.218 257 F CB 0.320 39.352 39.000 0.053 0.000 1.215 257 F HN 0.597 nan 8.300 nan 0.000 0.570 258 G N -0.449 108.521 108.800 0.283 0.000 2.418 258 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 258 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 258 G C 0.536 175.236 174.900 -0.333 0.000 1.158 258 G CA 0.787 45.905 45.100 0.030 0.000 0.771 258 G HN 0.643 nan 8.290 nan 0.000 0.545 259 H N -0.461 118.752 119.070 0.239 0.000 2.947 259 H HA 0.170 4.726 4.556 0.000 0.000 0.222 259 H C -1.381 173.999 175.328 0.087 0.000 1.414 259 H CA -0.679 55.416 56.048 0.078 0.000 1.224 259 H CB 0.435 30.162 29.762 -0.058 0.000 2.100 259 H HN 0.236 nan 8.280 nan 0.000 0.524 260 D N 1.695 122.237 120.400 0.236 0.000 2.443 260 D HA 0.084 4.724 4.640 0.000 0.000 0.221 260 D C 1.436 177.878 176.300 0.237 0.000 1.097 260 D CA -0.339 53.797 54.000 0.227 0.000 0.865 260 D CB 1.034 42.015 40.800 0.301 0.000 1.034 260 D HN 0.301 nan 8.370 nan 0.000 0.511 261 R N 3.271 123.880 120.500 0.183 0.000 2.113 261 R HA -0.239 4.101 4.340 0.000 0.000 0.244 261 R C 1.717 178.147 176.300 0.217 0.000 1.142 261 R CA 2.289 58.505 56.100 0.193 0.000 0.953 261 R CB 0.083 30.460 30.300 0.129 0.000 0.860 261 R HN 0.573 nan 8.270 nan 0.000 0.438 262 E N -0.468 119.839 120.200 0.177 0.000 2.230 262 E HA -0.190 4.160 4.350 0.000 0.000 0.192 262 E C 2.020 178.729 176.600 0.182 0.000 0.987 262 E CA 0.694 57.187 56.400 0.156 0.000 0.841 262 E CB -0.165 29.606 29.700 0.119 0.000 0.783 262 E HN 0.453 nan 8.360 nan 0.000 0.481 263 Q N -0.395 119.547 119.800 0.236 0.000 2.079 263 Q HA -0.160 4.181 4.340 0.000 0.000 0.200 263 Q C 1.779 177.941 176.000 0.271 0.000 0.974 263 Q CA 1.401 57.358 55.803 0.257 0.000 0.840 263 Q CB -0.146 28.792 28.738 0.335 0.000 0.898 263 Q HN 0.401 nan 8.270 nan 0.000 0.430 264 F N 0.692 120.728 119.950 0.142 0.000 2.216 264 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 264 F C 2.043 177.905 175.800 0.104 0.000 1.085 264 F CA 1.086 59.161 58.000 0.125 0.000 1.326 264 F CB -0.467 38.609 39.000 0.126 0.000 1.027 264 F HN 0.134 nan 8.300 nan 0.000 0.497 265 A N -0.333 122.568 122.820 0.136 0.000 1.917 265 A HA -0.171 4.149 4.320 0.000 0.000 0.219 265 A C 1.453 179.024 177.584 -0.022 0.000 1.182 265 A CA 1.310 53.372 52.037 0.041 0.000 0.633 265 A CB -1.479 17.572 19.000 0.085 0.000 0.819 265 A HN 0.376 nan 8.150 nan 0.000 0.448 266 S N -0.681 115.032 115.700 0.022 0.000 2.498 266 S HA 0.527 4.997 4.470 0.000 0.000 0.281 266 S C -0.583 174.003 174.600 -0.023 0.000 1.265 266 S CA -0.211 58.004 58.200 0.024 0.000 1.071 266 S CB 0.687 63.935 63.200 0.080 0.000 0.894 266 S HN 0.585 nan 8.310 nan 0.000 0.491 267 L N 3.865 125.064 121.223 -0.039 0.000 2.737 267 L HA 0.364 4.704 4.340 0.000 0.000 0.261 267 L C -0.139 176.698 176.870 -0.054 0.000 0.949 267 L CA -0.423 54.356 54.840 -0.101 0.000 0.952 267 L CB 1.067 42.938 42.059 -0.314 0.000 1.337 267 L HN 0.769 nan 8.230 nan 0.000 0.430 268 I N 2.993 123.563 120.570 0.000 0.000 3.684 268 I HA 0.032 4.202 4.170 0.000 0.000 0.304 268 I C 0.979 177.064 176.117 -0.055 0.000 1.278 268 I CA -0.111 61.092 61.300 -0.161 0.000 1.272 268 I CB -0.563 37.098 38.000 -0.565 0.000 1.029 268 I HN 0.654 nan 8.210 nan 0.000 0.458 269 K N 1.979 122.381 120.400 0.004 0.000 5.910 269 K HA -0.253 4.067 4.320 0.000 0.000 0.580 269 K C 1.221 177.873 176.600 0.087 0.000 2.530 269 K CA 0.939 57.229 56.287 0.004 0.000 1.946 269 K CB 0.357 32.816 32.500 -0.068 0.000 1.720 269 K HN 0.441 nan 8.250 nan 0.000 0.309 270 S N 1.002 116.793 115.700 0.150 0.000 2.428 270 S HA -0.134 4.336 4.470 0.000 0.000 0.230 270 S C 1.702 176.422 174.600 0.200 0.000 1.014 270 S CA 1.660 60.016 58.200 0.260 0.000 0.957 270 S CB -0.337 63.015 63.200 0.252 0.000 0.784 270 S HN 0.773 nan 8.310 nan 0.000 0.499 271 T N 0.207 114.827 114.554 0.109 0.000 3.023 271 T HA 0.027 4.377 4.350 0.000 0.000 0.266 271 T C 0.692 175.430 174.700 0.064 0.000 1.093 271 T CA 0.965 63.112 62.100 0.077 0.000 1.129 271 T CB -0.581 68.313 68.868 0.043 0.000 0.899 271 T HN 0.762 nan 8.240 nan 0.000 0.491 272 D N -0.692 119.737 120.400 0.048 0.000 2.673 272 D HA 0.537 5.177 4.640 0.000 0.000 0.278 272 D C 0.575 176.854 176.300 -0.035 0.000 1.393 272 D CA -0.425 53.580 54.000 0.008 0.000 0.805 272 D CB 0.419 41.209 40.800 -0.017 0.000 1.110 272 D HN 0.569 nan 8.370 nan 0.000 0.476 273 G N -0.450 108.354 108.800 0.008 0.000 2.343 273 G HA2 0.411 4.371 3.960 0.000 0.000 0.289 273 G HA3 0.411 4.371 3.960 0.000 0.000 0.289 273 G C -1.647 173.232 174.900 -0.034 0.000 1.295 273 G CA -0.677 44.347 45.100 -0.126 0.000 0.869 273 G HN 0.454 nan 8.290 nan 0.000 0.522 274 F N -2.368 117.396 119.950 -0.310 0.000 2.741 274 F HA 0.831 5.358 4.527 -0.000 0.000 0.313 274 F C -1.683 173.846 175.800 -0.452 0.000 1.153 274 F CA -2.061 55.644 58.000 -0.492 0.000 0.931 274 F CB 0.817 39.125 39.000 -1.154 0.000 1.335 274 F HN 0.569 nan 8.300 nan 0.000 0.460 275 Y N 0.891 121.198 120.300 0.011 0.000 2.387 275 Y HA 0.668 5.218 4.550 0.000 0.000 0.330 275 Y C 0.144 176.144 175.900 0.166 0.000 1.133 275 Y CA -0.448 57.697 58.100 0.075 0.000 1.152 275 Y CB 1.755 40.319 38.460 0.173 0.000 1.215 275 Y HN 0.809 nan 8.280 nan 0.000 0.466 276 E N 0.000 120.361 120.200 0.268 0.000 2.725 276 E HA 0.000 4.350 4.350 0.000 0.000 0.291 276 E CA 0.000 56.525 56.400 0.208 0.000 0.976 276 E CB 0.000 29.798 29.700 0.163 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440