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 3mlu_1_L DATA FIRST_RESID 2 DATA SEQUENCE YLLTQPPSXV SVSPGQTASI ScSGDKLDDK YVSWYYQRPG QSPVLLMYQD DATA SEQUENCE FKRPSGIPER LSGSKSGKTA TLTISGTQSL DEGDYYcQAW DASGTKLTVL DATA SEQUENCE FGEGRLTVLA QPKAAPSVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADSSPVKA GVETTTPSKQ SNNKYAASSY LSLTPEQWKS HKSYScQVTH DATA SEQUENCE EGSTVEKTVA PT 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 2 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 2 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 3 L N 1.641 122.784 121.223 -0.133 0.000 2.415 3 L HA 0.588 4.933 4.340 0.008 0.000 0.256 3 L C -1.179 175.595 176.870 -0.161 0.000 1.010 3 L CA -0.784 53.926 54.840 -0.217 0.000 0.826 3 L CB 2.088 44.106 42.059 -0.068 0.000 1.405 3 L HN 0.587 nan 8.230 nan 0.000 0.410 4 L N 1.131 122.261 121.223 -0.154 0.000 2.275 4 L HA 0.674 5.019 4.340 0.008 0.000 0.288 4 L C -0.329 176.546 176.870 0.009 0.000 1.046 4 L CA -0.300 54.505 54.840 -0.059 0.000 0.805 4 L CB 1.454 43.461 42.059 -0.086 0.000 1.193 4 L HN 0.633 nan 8.230 nan 0.000 0.426 5 T N 2.364 116.945 114.554 0.045 0.000 2.859 5 T HA 0.587 4.942 4.350 0.008 0.000 0.281 5 T C -0.444 174.305 174.700 0.081 0.000 1.005 5 T CA -0.817 61.319 62.100 0.060 0.000 1.025 5 T CB 1.806 70.710 68.868 0.061 0.000 0.977 5 T HN 0.499 nan 8.240 nan 0.000 0.458 6 Q N 1.206 121.056 119.800 0.083 0.000 2.379 6 Q HA 0.379 4.724 4.340 0.008 0.000 0.278 6 Q C -2.942 173.104 176.000 0.075 0.000 1.068 6 Q CA -2.494 53.369 55.803 0.101 0.000 0.816 6 Q CB 2.249 31.059 28.738 0.120 0.000 1.387 6 Q HN 0.337 nan 8.270 nan 0.000 0.413 7 P HA 0.015 nan 4.420 nan 0.000 0.266 7 P C -1.965 175.357 177.300 0.037 0.000 1.215 7 P CA -0.866 62.261 63.100 0.045 0.000 0.763 7 P CB 0.173 31.895 31.700 0.036 0.000 0.806 8 P HA -0.178 nan 4.420 nan 0.000 0.220 8 P C 0.343 177.651 177.300 0.013 0.000 1.144 8 P CA 1.519 64.632 63.100 0.022 0.000 0.800 8 P CB 0.274 31.985 31.700 0.019 0.000 0.772 12 S N 1.768 117.457 115.700 -0.019 0.000 2.532 12 S HA 0.835 5.310 4.470 0.008 0.000 0.299 12 S C -1.047 173.549 174.600 -0.007 0.000 1.105 12 S CA -0.564 57.632 58.200 -0.007 0.000 1.018 12 S CB 1.947 65.143 63.200 -0.007 0.000 1.021 12 S HN 0.837 nan 8.310 nan 0.000 0.483 13 V N 3.238 123.155 119.914 0.004 0.000 2.760 13 V HA 0.580 4.705 4.120 0.008 0.000 0.309 13 V C -0.409 175.699 176.094 0.025 0.000 1.077 13 V CA -0.530 61.771 62.300 0.001 0.000 0.910 13 V CB 2.286 34.097 31.823 -0.020 0.000 1.008 13 V HN 0.917 nan 8.190 nan 0.000 0.424 14 S N 7.777 123.492 115.700 0.024 0.000 2.576 14 S HA 0.386 4.861 4.470 0.008 0.000 0.276 14 S C -2.534 172.082 174.600 0.026 0.000 1.339 14 S CA -0.710 57.512 58.200 0.036 0.000 1.039 14 S CB 0.782 63.999 63.200 0.028 0.000 0.902 14 S HN 0.745 nan 8.310 nan 0.000 0.516 15 P HA 0.025 nan 4.420 nan 0.000 0.269 15 P C 1.136 178.441 177.300 0.008 0.000 1.200 15 P CA 1.116 64.229 63.100 0.021 0.000 0.779 15 P CB -0.002 31.710 31.700 0.020 0.000 0.841 16 G N -0.235 108.566 108.800 0.002 0.000 2.216 16 G HA2 -0.312 3.653 3.960 0.008 0.000 0.269 16 G HA3 -0.312 3.653 3.960 0.008 0.000 0.269 16 G C 0.238 175.132 174.900 -0.010 0.000 0.981 16 G CA 0.496 45.593 45.100 -0.005 0.000 0.658 16 G HN 0.607 nan 8.290 nan 0.000 0.539 17 Q N -0.902 118.892 119.800 -0.010 0.000 2.427 17 Q HA 0.610 4.955 4.340 0.008 0.000 0.232 17 Q C -0.321 175.662 176.000 -0.029 0.000 1.018 17 Q CA -0.425 55.368 55.803 -0.016 0.000 0.965 17 Q CB 1.090 29.821 28.738 -0.011 0.000 1.232 17 Q HN 0.159 nan 8.270 nan 0.000 0.510 18 T N 1.106 115.639 114.554 -0.035 0.000 2.733 18 T HA 0.506 4.861 4.350 0.008 0.000 0.294 18 T C -0.798 173.865 174.700 -0.062 0.000 0.956 18 T CA -0.451 61.618 62.100 -0.051 0.000 0.987 18 T CB 0.697 69.536 68.868 -0.049 0.000 0.920 18 T HN 0.538 nan 8.240 nan 0.000 0.470 19 A N 3.282 126.050 122.820 -0.086 0.000 2.301 19 A HA 0.681 5.006 4.320 0.008 0.000 0.312 19 A C 0.346 177.846 177.584 -0.139 0.000 1.182 19 A CA -0.588 51.384 52.037 -0.108 0.000 0.826 19 A CB 0.617 19.538 19.000 -0.132 0.000 1.134 19 A HN 0.659 nan 8.150 nan 0.000 0.501 20 S N 1.395 117.023 115.700 -0.120 0.000 2.451 20 S HA 0.613 5.088 4.470 0.008 0.000 0.301 20 S C -0.485 174.033 174.600 -0.136 0.000 1.116 20 S CA -0.223 57.897 58.200 -0.134 0.000 1.093 20 S CB 0.491 63.641 63.200 -0.084 0.000 1.017 20 S HN 0.536 nan 8.310 nan 0.000 0.482 21 I N 3.154 123.610 120.570 -0.190 0.000 2.418 21 I HA 0.310 4.485 4.170 0.008 0.000 0.287 21 I C 0.398 176.511 176.117 -0.007 0.000 1.008 21 I CA -0.372 60.861 61.300 -0.112 0.000 1.104 21 I CB 1.902 39.803 38.000 -0.164 0.000 1.264 21 I HN 0.627 nan 8.210 nan 0.000 0.438 22 S N 4.795 120.566 115.700 0.118 0.000 2.693 22 S HA 0.646 5.121 4.470 0.008 0.000 0.276 22 S C -0.522 174.301 174.600 0.371 0.000 1.192 22 S CA -0.631 57.697 58.200 0.213 0.000 0.994 22 S CB 2.049 65.326 63.200 0.129 0.000 1.012 22 S HN 0.764 nan 8.310 nan 0.000 0.550 23 c N 1.701 120.508 118.600 0.345 0.000 2.817 23 c HA 0.691 5.266 4.570 0.008 0.000 0.385 23 c C -0.869 173.323 174.090 0.169 0.000 1.050 23 c CA -0.297 56.176 56.329 0.241 0.000 1.245 23 c CB 0.247 42.853 42.510 0.160 0.000 1.706 23 c HN 0.896 nan 8.230 nan 0.000 0.488 24 S N 3.538 119.314 115.700 0.126 0.000 2.449 24 S HA 0.892 5.367 4.470 0.008 0.000 0.310 24 S C 0.075 174.752 174.600 0.127 0.000 1.096 24 S CA -0.307 57.965 58.200 0.120 0.000 1.095 24 S CB 1.662 64.922 63.200 0.100 0.000 1.007 24 S HN 1.252 nan 8.310 nan 0.000 0.474 25 G N 0.818 109.721 108.800 0.172 0.000 2.659 25 G HA2 0.456 4.421 3.960 0.008 0.000 0.296 25 G HA3 0.456 4.421 3.960 0.008 0.000 0.296 25 G C -0.320 174.731 174.900 0.253 0.000 1.369 25 G CA -0.597 44.681 45.100 0.296 0.000 0.937 25 G HN 0.536 nan 8.290 nan 0.000 0.485 26 D N -0.190 120.378 120.400 0.279 0.000 2.264 26 D HA -0.009 4.636 4.640 0.008 0.000 0.208 26 D C 1.935 178.098 176.300 -0.228 0.000 0.966 26 D CA 0.992 54.994 54.000 0.003 0.000 0.864 26 D CB 0.362 41.167 40.800 0.009 0.000 0.933 26 D HN 0.408 nan 8.370 nan 0.000 0.499 27 K N -0.605 119.438 120.400 -0.595 0.000 2.358 27 K HA 0.220 4.545 4.320 0.008 0.000 0.197 27 K C 1.419 177.933 176.600 -0.144 0.000 1.025 27 K CA -0.153 55.824 56.287 -0.517 0.000 1.104 27 K CB 0.517 32.470 32.500 -0.912 0.000 0.855 27 K HN 0.129 nan 8.250 nan 0.000 0.531 28 L N 1.962 123.210 121.223 0.042 0.000 2.642 28 L HA -0.152 4.193 4.340 0.008 0.000 0.236 28 L C 1.496 178.415 176.870 0.082 0.000 1.169 28 L CA 0.800 55.715 54.840 0.125 0.000 0.851 28 L CB -0.668 41.497 42.059 0.177 0.000 0.968 28 L HN 0.332 nan 8.230 nan 0.000 0.453 29 D N -0.089 120.329 120.400 0.031 0.000 2.378 29 D HA -0.202 4.443 4.640 0.008 0.000 0.222 29 D C 0.843 177.156 176.300 0.023 0.000 0.980 29 D CA 1.038 55.055 54.000 0.028 0.000 0.907 29 D CB 0.054 40.856 40.800 0.003 0.000 0.899 29 D HN 0.532 nan 8.370 nan 0.000 0.527 30 D N -0.416 119.990 120.400 0.009 0.000 2.848 30 D HA 0.046 4.691 4.640 0.008 0.000 0.303 30 D C -0.676 175.596 176.300 -0.047 0.000 1.665 30 D CA -0.360 53.629 54.000 -0.018 0.000 0.807 30 D CB -0.153 40.621 40.800 -0.044 0.000 1.288 30 D HN -0.041 nan 8.370 nan 0.000 0.441 31 K N 1.020 121.434 120.400 0.023 0.000 2.471 31 K HA 0.241 4.566 4.320 0.008 0.000 0.252 31 K C -1.047 175.665 176.600 0.187 0.000 0.938 31 K CA -0.784 55.528 56.287 0.042 0.000 0.796 31 K CB 1.764 34.340 32.500 0.125 0.000 1.161 31 K HN -0.122 nan 8.250 nan 0.000 0.425 32 Y N 1.544 121.937 120.300 0.155 0.000 2.802 32 Y HA -0.052 4.502 4.550 0.007 0.000 0.333 32 Y C 0.748 176.759 175.900 0.185 0.000 1.244 32 Y CA -0.234 57.970 58.100 0.173 0.000 1.558 32 Y CB -0.106 38.458 38.460 0.173 0.000 1.233 32 Y HN 0.167 nan 8.280 nan 0.000 0.547 33 V N 3.437 123.546 119.914 0.325 0.000 2.837 33 V HA 0.569 4.694 4.120 0.008 0.000 0.310 33 V C 0.017 176.200 176.094 0.149 0.000 1.059 33 V CA -0.748 61.653 62.300 0.168 0.000 1.004 33 V CB 1.977 33.849 31.823 0.082 0.000 1.045 33 V HN 0.777 nan 8.190 nan 0.000 0.465 34 S N 1.093 116.800 115.700 0.011 0.000 2.548 34 S HA 0.662 5.137 4.470 0.008 0.000 0.286 34 S C -1.680 172.811 174.600 -0.183 0.000 1.098 34 S CA -0.581 57.647 58.200 0.047 0.000 0.930 34 S CB 1.470 64.784 63.200 0.190 0.000 1.070 34 S HN 0.601 nan 8.310 nan 0.000 0.480 35 W N 1.409 122.652 121.300 -0.094 0.000 2.666 35 W HA 0.684 5.346 4.660 0.003 0.000 0.334 35 W C -1.146 175.225 176.519 -0.247 0.000 1.051 35 W CA -0.504 56.854 57.345 0.021 0.000 1.224 35 W CB 0.827 30.353 29.460 0.110 0.000 1.405 35 W HN 0.556 nan 8.180 nan 0.000 0.513 36 Y N 1.273 121.856 120.300 0.472 0.000 2.536 36 Y HA 0.436 4.991 4.550 0.009 0.000 0.347 36 Y C -0.787 175.274 175.900 0.268 0.000 1.000 36 Y CA -1.578 56.725 58.100 0.338 0.000 1.051 36 Y CB 1.533 40.146 38.460 0.255 0.000 1.259 36 Y HN 0.333 nan 8.280 nan 0.000 0.468 37 Y N 1.990 122.379 120.300 0.148 0.000 2.446 37 Y HA 0.565 5.132 4.550 0.029 0.000 0.338 37 Y C -0.838 175.043 175.900 -0.032 0.000 1.055 37 Y CA -1.101 56.910 58.100 -0.148 0.000 1.101 37 Y CB 1.642 39.987 38.460 -0.192 0.000 1.221 37 Y HN 0.638 nan 8.280 nan 0.000 0.460 38 Q N 5.681 124.850 119.800 -1.051 0.000 2.296 38 Q HA 0.358 4.703 4.340 0.008 0.000 0.254 38 Q C -1.441 174.080 176.000 -0.799 0.000 0.936 38 Q CA -0.745 54.642 55.803 -0.693 0.000 0.834 38 Q CB 1.366 29.978 28.738 -0.211 0.000 1.340 38 Q HN 0.826 nan 8.270 nan 0.000 0.428 39 R N 3.479 123.655 120.500 -0.539 0.000 2.390 39 R HA 0.347 4.693 4.340 0.008 0.000 0.291 39 R C -2.295 173.932 176.300 -0.123 0.000 1.070 39 R CA -1.667 54.295 56.100 -0.230 0.000 1.014 39 R CB 0.644 30.933 30.300 -0.019 0.000 1.007 39 R HN 0.389 nan 8.270 nan 0.000 0.466 40 P HA -0.170 nan 4.420 nan 0.000 0.257 40 P C 0.552 177.838 177.300 -0.025 0.000 1.153 40 P CA 1.549 64.630 63.100 -0.032 0.000 0.762 40 P CB 0.380 32.080 31.700 0.000 0.000 0.743 41 G N 1.911 110.693 108.800 -0.029 0.000 2.336 41 G HA2 -0.221 3.744 3.960 0.008 0.000 0.233 41 G HA3 -0.221 3.744 3.960 0.008 0.000 0.233 41 G C 0.325 175.208 174.900 -0.028 0.000 1.053 41 G CA -0.270 44.817 45.100 -0.023 0.000 0.625 41 G HN 0.531 nan 8.290 nan 0.000 0.511 42 Q N 0.681 120.460 119.800 -0.035 0.000 2.222 42 Q HA 0.664 5.009 4.340 0.008 0.000 0.211 42 Q C 0.143 176.114 176.000 -0.048 0.000 1.013 42 Q CA 0.045 55.830 55.803 -0.029 0.000 0.993 42 Q CB 0.977 29.708 28.738 -0.011 0.000 1.151 42 Q HN 0.369 nan 8.270 nan 0.000 0.544 43 S N 1.176 116.858 115.700 -0.031 0.000 2.608 43 S HA 0.470 4.945 4.470 0.008 0.000 0.291 43 S C -2.307 172.278 174.600 -0.026 0.000 1.146 43 S CA -1.123 57.054 58.200 -0.038 0.000 1.043 43 S CB 0.939 64.128 63.200 -0.019 0.000 1.037 43 S HN 0.322 nan 8.310 nan 0.000 0.520 44 P HA 0.176 nan 4.420 nan 0.000 0.266 44 P C -1.240 176.142 177.300 0.137 0.000 1.195 44 P CA -0.126 62.981 63.100 0.012 0.000 0.768 44 P CB 0.340 31.985 31.700 -0.091 0.000 0.838 45 V N 4.611 124.667 119.914 0.237 0.000 2.487 45 V HA 0.194 4.319 4.120 0.008 0.000 0.298 45 V C 0.151 176.432 176.094 0.311 0.000 1.028 45 V CA -0.948 61.507 62.300 0.259 0.000 0.860 45 V CB 1.703 33.668 31.823 0.237 0.000 0.991 45 V HN 0.407 nan 8.190 nan 0.000 0.427 46 L N 5.185 126.556 121.223 0.248 0.000 2.490 46 L HA 0.199 4.544 4.340 0.008 0.000 0.274 46 L C 0.560 177.444 176.870 0.024 0.000 1.201 46 L CA 1.086 55.929 54.840 0.005 0.000 0.869 46 L CB 0.248 42.344 42.059 0.063 0.000 1.123 46 L HN 0.646 nan 8.230 nan 0.000 0.484 47 L N 4.247 125.453 121.223 -0.027 0.000 2.766 47 L HA 0.368 4.713 4.340 0.008 0.000 0.241 47 L C -0.163 176.750 176.870 0.071 0.000 1.080 47 L CA -0.087 54.796 54.840 0.072 0.000 0.909 47 L CB 0.399 42.556 42.059 0.163 0.000 1.277 47 L HN 0.658 nan 8.230 nan 0.000 0.510 48 M N 0.108 119.755 119.600 0.079 0.000 2.449 48 M HA 0.378 4.863 4.480 0.008 0.000 0.291 48 M C -2.106 174.282 176.300 0.146 0.000 1.148 48 M CA -0.566 54.793 55.300 0.098 0.000 0.925 48 M CB 1.634 34.380 32.600 0.242 0.000 1.767 48 M HN 0.090 nan 8.290 nan 0.000 0.503 49 Y N 1.499 121.792 120.300 -0.012 0.000 2.592 49 Y HA 0.605 5.159 4.550 0.007 0.000 0.334 49 Y C -0.532 175.299 175.900 -0.115 0.000 1.136 49 Y CA -0.905 57.181 58.100 -0.023 0.000 1.042 49 Y CB 1.201 39.641 38.460 -0.034 0.000 1.325 49 Y HN 0.990 nan 8.280 nan 0.000 0.457 50 Q N 3.227 123.044 119.800 0.028 0.000 2.454 50 Q HA -0.276 4.069 4.340 0.008 0.000 0.341 50 Q C -0.172 175.711 176.000 -0.196 0.000 1.437 50 Q CA 1.359 56.967 55.803 -0.326 0.000 0.935 50 Q CB -1.066 27.352 28.738 -0.534 0.000 1.164 50 Q HN 1.010 nan 8.270 nan 0.000 0.373 51 D N -1.846 118.614 120.400 0.099 0.000 3.624 51 D HA -0.304 4.341 4.640 0.008 0.000 0.198 51 D C 0.506 176.969 176.300 0.273 0.000 1.553 51 D CA 2.672 56.829 54.000 0.263 0.000 2.254 51 D CB -1.358 39.639 40.800 0.329 0.000 1.308 51 D HN 0.656 nan 8.370 nan 0.000 0.404 52 F N -1.172 118.732 119.950 -0.077 0.000 2.925 52 F HA 0.402 4.934 4.527 0.009 0.000 0.359 52 F C 0.179 175.849 175.800 -0.216 0.000 1.038 52 F CA -0.679 57.258 58.000 -0.104 0.000 1.130 52 F CB 0.311 39.261 39.000 -0.083 0.000 1.093 52 F HN -0.284 nan 8.300 nan 0.000 0.561 53 K N 3.219 122.905 120.400 -1.189 0.000 2.363 53 K HA 0.216 4.542 4.320 0.008 0.000 0.289 53 K C -0.148 175.979 176.600 -0.789 0.000 1.063 53 K CA -0.130 55.378 56.287 -1.298 0.000 0.967 53 K CB 0.518 31.889 32.500 -1.883 0.000 0.987 53 K HN 0.194 nan 8.250 nan 0.000 0.473 54 R N 4.479 124.757 120.500 -0.371 0.000 2.370 54 R HA 0.077 4.422 4.340 0.008 0.000 0.309 54 R C -1.954 174.340 176.300 -0.011 0.000 1.059 54 R CA -1.383 54.636 56.100 -0.134 0.000 0.981 54 R CB 0.222 30.485 30.300 -0.063 0.000 0.972 54 R HN 0.443 nan 8.270 nan 0.000 0.437 55 P HA 0.008 nan 4.420 nan 0.000 0.272 55 P C -0.734 176.620 177.300 0.089 0.000 1.230 55 P CA -0.386 62.834 63.100 0.200 0.000 0.788 55 P CB 0.835 32.642 31.700 0.179 0.000 0.949 56 S N -0.267 115.476 115.700 0.072 0.000 2.558 56 S HA 0.356 4.831 4.470 0.008 0.000 0.288 56 S C 1.384 176.005 174.600 0.035 0.000 1.318 56 S CA 0.307 58.532 58.200 0.043 0.000 1.056 56 S CB -0.361 62.860 63.200 0.035 0.000 0.853 56 S HN 1.015 nan 8.310 nan 0.000 0.505 57 G N 1.072 109.886 108.800 0.024 0.000 2.175 57 G HA2 -0.193 3.772 3.960 0.008 0.000 0.244 57 G HA3 -0.193 3.772 3.960 0.008 0.000 0.244 57 G C -0.068 174.840 174.900 0.015 0.000 0.982 57 G CA -0.028 45.084 45.100 0.019 0.000 0.641 57 G HN 0.659 nan 8.290 nan 0.000 0.527 58 I N 1.864 122.444 120.570 0.016 0.000 2.339 58 I HA 0.351 4.526 4.170 0.008 0.000 0.290 58 I C -1.958 174.158 176.117 -0.002 0.000 0.994 58 I CA -2.687 58.618 61.300 0.008 0.000 1.191 58 I CB 1.082 39.094 38.000 0.019 0.000 1.343 58 I HN -0.154 nan 8.210 nan 0.000 0.458 59 P HA 0.126 nan 4.420 nan 0.000 0.269 59 P C 0.419 177.710 177.300 -0.016 0.000 1.209 59 P CA -0.111 62.981 63.100 -0.014 0.000 0.776 59 P CB 0.783 32.470 31.700 -0.021 0.000 0.876 60 E N 1.368 121.560 120.200 -0.013 0.000 2.265 60 E HA -0.215 4.140 4.350 0.008 0.000 0.196 60 E C 1.738 178.325 176.600 -0.021 0.000 0.996 60 E CA 1.037 57.430 56.400 -0.013 0.000 0.832 60 E CB -0.468 29.228 29.700 -0.008 0.000 0.756 60 E HN 0.475 nan 8.360 nan 0.000 0.491 61 R N 0.245 120.729 120.500 -0.026 0.000 2.193 61 R HA -0.032 4.313 4.340 0.008 0.000 0.229 61 R C 0.503 176.774 176.300 -0.048 0.000 1.110 61 R CA 0.449 56.529 56.100 -0.034 0.000 0.988 61 R CB -0.486 29.795 30.300 -0.032 0.000 0.871 61 R HN 0.065 nan 8.270 nan 0.000 0.458 62 L N 1.664 122.859 121.223 -0.047 0.000 2.305 62 L HA 0.263 4.608 4.340 0.008 0.000 0.281 62 L C -0.433 176.395 176.870 -0.069 0.000 1.085 62 L CA 0.066 54.867 54.840 -0.066 0.000 0.813 62 L CB 1.524 43.554 42.059 -0.047 0.000 1.157 62 L HN 0.363 nan 8.230 nan 0.000 0.436 63 S N 2.978 118.617 115.700 -0.101 0.000 2.569 63 S HA 0.958 5.433 4.470 0.008 0.000 0.280 63 S C -0.540 173.984 174.600 -0.126 0.000 1.111 63 S CA -0.200 57.954 58.200 -0.078 0.000 0.887 63 S CB 1.762 64.930 63.200 -0.053 0.000 1.095 63 S HN 0.980 nan 8.310 nan 0.000 0.476 64 G N 0.874 109.642 108.800 -0.053 0.000 2.666 64 G HA2 0.647 4.612 3.960 0.008 0.000 0.303 64 G HA3 0.647 4.612 3.960 0.008 0.000 0.303 64 G C -0.762 174.180 174.900 0.069 0.000 1.412 64 G CA -0.492 44.579 45.100 -0.049 0.000 0.979 64 G HN 1.395 nan 8.290 nan 0.000 0.507 65 S N 0.758 116.495 115.700 0.062 0.000 2.651 65 S HA 0.841 5.316 4.470 0.008 0.000 0.279 65 S C -0.963 173.727 174.600 0.151 0.000 1.148 65 S CA -1.044 57.208 58.200 0.087 0.000 0.837 65 S CB 2.719 65.933 63.200 0.022 0.000 1.138 65 S HN 0.723 nan 8.310 nan 0.000 0.478 66 K N 0.693 121.174 120.400 0.135 0.000 2.651 66 K HA 0.408 4.733 4.320 0.008 0.000 0.259 66 K C -1.625 175.039 176.600 0.107 0.000 1.017 66 K CA -0.108 56.274 56.287 0.158 0.000 0.897 66 K CB 1.718 34.344 32.500 0.210 0.000 1.262 66 K HN 0.742 nan 8.250 nan 0.000 0.460 67 S N 3.196 118.950 115.700 0.090 0.000 2.433 67 S HA 0.728 5.203 4.470 0.008 0.000 0.310 67 S C 0.483 175.123 174.600 0.067 0.000 1.097 67 S CA 0.798 59.037 58.200 0.065 0.000 1.103 67 S CB 0.929 64.156 63.200 0.045 0.000 0.992 67 S HN 1.059 nan 8.310 nan 0.000 0.469 68 G N 5.050 113.885 108.800 0.058 0.000 2.527 68 G HA2 -0.260 3.705 3.960 0.008 0.000 0.268 68 G HA3 -0.260 3.705 3.960 0.008 0.000 0.268 68 G C 0.133 175.072 174.900 0.064 0.000 1.175 68 G CA 0.380 45.511 45.100 0.051 0.000 0.962 68 G HN 0.744 nan 8.290 nan 0.000 0.560 69 K N 1.096 121.534 120.400 0.063 0.000 2.469 69 K HA 0.326 4.651 4.320 0.008 0.000 0.201 69 K C 0.013 176.677 176.600 0.107 0.000 1.028 69 K CA 0.611 56.943 56.287 0.076 0.000 1.170 69 K CB 0.384 32.919 32.500 0.057 0.000 0.874 69 K HN 0.411 nan 8.250 nan 0.000 0.507 70 T N 0.884 115.505 114.554 0.112 0.000 2.792 70 T HA 0.555 4.910 4.350 0.008 0.000 0.280 70 T C -0.719 174.085 174.700 0.173 0.000 0.990 70 T CA -0.800 61.381 62.100 0.135 0.000 0.960 70 T CB 1.823 70.756 68.868 0.108 0.000 0.939 70 T HN 0.101 nan 8.240 nan 0.000 0.439 71 A N 2.593 125.562 122.820 0.248 0.000 2.355 71 A HA 0.843 5.168 4.320 0.008 0.000 0.324 71 A C -0.070 177.778 177.584 0.439 0.000 1.117 71 A CA -0.735 51.514 52.037 0.352 0.000 0.785 71 A CB 1.179 20.443 19.000 0.440 0.000 1.254 71 A HN 0.685 nan 8.150 nan 0.000 0.453 72 T N 1.901 116.621 114.554 0.276 0.000 2.848 72 T HA 0.477 4.833 4.350 0.008 0.000 0.285 72 T C -0.960 173.516 174.700 -0.374 0.000 0.995 72 T CA -0.266 61.847 62.100 0.022 0.000 0.970 72 T CB 1.070 69.928 68.868 -0.017 0.000 0.976 72 T HN 0.507 nan 8.240 nan 0.000 0.441 73 L N 3.933 124.599 121.223 -0.928 0.000 2.276 73 L HA 0.570 4.915 4.340 0.008 0.000 0.286 73 L C -0.117 176.434 176.870 -0.531 0.000 1.061 73 L CA 0.279 54.458 54.840 -1.102 0.000 0.807 73 L CB 0.851 41.938 42.059 -1.621 0.000 1.177 73 L HN 0.666 nan 8.230 nan 0.000 0.429 74 T N 6.131 120.465 114.554 -0.368 0.000 2.829 74 T HA 0.633 4.988 4.350 0.008 0.000 0.280 74 T C -0.234 174.342 174.700 -0.205 0.000 0.999 74 T CA -0.271 61.687 62.100 -0.237 0.000 0.983 74 T CB 1.133 69.907 68.868 -0.157 0.000 0.968 74 T HN 0.382 nan 8.240 nan 0.000 0.446 75 I N 3.033 123.495 120.570 -0.180 0.000 2.411 75 I HA 0.330 4.505 4.170 0.008 0.000 0.284 75 I C 0.598 176.657 176.117 -0.097 0.000 1.012 75 I CA -0.794 60.425 61.300 -0.135 0.000 1.119 75 I CB 1.660 39.570 38.000 -0.149 0.000 1.261 75 I HN 0.685 nan 8.210 nan 0.000 0.448 76 S N 3.447 119.103 115.700 -0.073 0.000 2.707 76 S HA 0.634 5.109 4.470 0.008 0.000 0.276 76 S C 1.000 175.575 174.600 -0.043 0.000 1.179 76 S CA -0.031 58.137 58.200 -0.054 0.000 0.992 76 S CB 1.454 64.627 63.200 -0.045 0.000 1.030 76 S HN 1.127 nan 8.310 nan 0.000 0.554 77 G N 1.579 110.359 108.800 -0.032 0.000 2.366 77 G HA2 -0.211 3.754 3.960 0.008 0.000 0.299 77 G HA3 -0.211 3.754 3.960 0.008 0.000 0.299 77 G C 0.171 175.058 174.900 -0.022 0.000 1.020 77 G CA 0.188 45.273 45.100 -0.024 0.000 1.026 77 G HN 1.442 nan 8.290 nan 0.000 0.512 78 T N -1.892 112.649 114.554 -0.022 0.000 2.900 78 T HA 0.566 4.921 4.350 0.008 0.000 0.307 78 T C 0.044 174.744 174.700 -0.000 0.000 1.065 78 T CA 0.110 62.201 62.100 -0.015 0.000 1.105 78 T CB 1.765 70.623 68.868 -0.016 0.000 0.979 78 T HN 0.680 nan 8.240 nan 0.000 0.544 79 Q N 0.694 120.499 119.800 0.010 0.000 2.418 79 Q HA 0.373 4.718 4.340 0.008 0.000 0.282 79 Q C 0.840 176.862 176.000 0.036 0.000 1.044 79 Q CA -1.005 54.808 55.803 0.016 0.000 0.813 79 Q CB 1.978 30.718 28.738 0.004 0.000 1.428 79 Q HN 0.625 nan 8.270 nan 0.000 0.402 80 S N 0.606 116.331 115.700 0.041 0.000 2.400 80 S HA -0.170 4.305 4.470 0.008 0.000 0.234 80 S C 1.470 176.109 174.600 0.066 0.000 1.049 80 S CA 1.221 59.456 58.200 0.059 0.000 1.039 80 S CB -0.084 63.140 63.200 0.041 0.000 0.856 80 S HN 0.495 nan 8.310 nan 0.000 0.465 81 L N 1.357 122.603 121.223 0.039 0.000 2.642 81 L HA -0.071 4.274 4.340 0.008 0.000 0.236 81 L C 0.644 177.519 176.870 0.009 0.000 1.169 81 L CA 1.410 56.266 54.840 0.027 0.000 0.851 81 L CB -0.815 41.243 42.059 -0.001 0.000 0.968 81 L HN 0.239 nan 8.230 nan 0.000 0.453 82 D N -0.826 119.603 120.400 0.047 0.000 2.379 82 D HA 0.043 4.688 4.640 0.008 0.000 0.208 82 D C 0.542 177.005 176.300 0.272 0.000 1.065 82 D CA 0.068 54.109 54.000 0.069 0.000 0.848 82 D CB 0.392 41.236 40.800 0.073 0.000 0.949 82 D HN 0.295 nan 8.370 nan 0.000 0.509 83 E N 0.520 120.872 120.200 0.254 0.000 2.366 83 E HA 0.414 4.769 4.350 0.008 0.000 0.266 83 E C 0.545 177.377 176.600 0.387 0.000 1.015 83 E CA 0.007 56.588 56.400 0.301 0.000 0.906 83 E CB 0.805 30.630 29.700 0.209 0.000 0.979 83 E HN 0.196 nan 8.360 nan 0.000 0.443 84 G N 3.366 112.386 108.800 0.367 0.000 2.344 84 G HA2 0.034 3.999 3.960 0.008 0.000 0.282 84 G HA3 0.034 3.999 3.960 0.008 0.000 0.282 84 G C -1.622 173.327 174.900 0.082 0.000 1.281 84 G CA -0.948 44.209 45.100 0.095 0.000 0.877 84 G HN 0.487 nan 8.290 nan 0.000 0.494 85 D N -0.750 119.520 120.400 -0.218 0.000 2.268 85 D HA 0.691 5.336 4.640 0.008 0.000 0.249 85 D C -1.306 174.800 176.300 -0.324 0.000 1.008 85 D CA 0.112 54.008 54.000 -0.172 0.000 0.939 85 D CB 1.546 42.191 40.800 -0.258 0.000 1.170 85 D HN 0.332 nan 8.370 nan 0.000 0.468 86 Y N 0.528 120.658 120.300 -0.283 0.000 2.386 86 Y HA 0.424 4.980 4.550 0.010 0.000 0.334 86 Y C -1.181 174.627 175.900 -0.152 0.000 1.002 86 Y CA -0.901 57.191 58.100 -0.013 0.000 1.068 86 Y CB 1.119 39.702 38.460 0.206 0.000 1.203 86 Y HN 0.329 nan 8.280 nan 0.000 0.443 87 Y N 1.770 122.328 120.300 0.429 0.000 2.350 87 Y HA 0.533 5.074 4.550 -0.015 0.000 0.338 87 Y C 0.081 176.083 175.900 0.169 0.000 0.961 87 Y CA -1.352 56.903 58.100 0.259 0.000 1.100 87 Y CB 1.409 39.952 38.460 0.138 0.000 1.179 87 Y HN 0.760 nan 8.280 nan 0.000 0.454 88 c N 1.906 120.479 118.600 -0.045 0.000 2.466 88 c HA 0.840 5.415 4.570 0.008 0.000 0.379 88 c C -0.295 173.752 174.090 -0.073 0.000 1.251 88 c CA -0.590 55.427 56.329 -0.519 0.000 2.263 88 c CB 0.153 42.045 42.510 -1.031 0.000 2.511 88 c HN 0.954 nan 8.230 nan 0.000 0.573 89 Q N 2.848 122.598 119.800 -0.084 0.000 2.484 89 Q HA 0.915 5.261 4.340 0.008 0.000 0.285 89 Q C -0.854 175.054 176.000 -0.155 0.000 1.097 89 Q CA -0.402 55.301 55.803 -0.166 0.000 0.802 89 Q CB 2.014 30.653 28.738 -0.165 0.000 1.444 89 Q HN 1.584 nan 8.270 nan 0.000 0.429 90 A N -0.213 122.450 122.820 -0.261 0.000 2.483 90 A HA 0.765 5.090 4.320 0.008 0.000 0.306 90 A C -1.960 175.508 177.584 -0.192 0.000 1.137 90 A CA -0.814 51.207 52.037 -0.027 0.000 0.626 90 A CB 0.205 19.253 19.000 0.079 0.000 1.352 90 A HN 0.730 nan 8.150 nan 0.000 0.508 91 W N -1.128 120.166 121.300 -0.009 0.000 3.810 91 W HA 0.753 5.422 4.660 0.014 0.000 0.395 91 W C -0.947 175.612 176.519 0.067 0.000 1.216 91 W CA 0.519 57.852 57.345 -0.019 0.000 0.895 91 W CB 0.872 30.328 29.460 -0.006 0.000 2.031 91 W HN 0.669 nan 8.180 nan 0.000 0.639 92 D N -0.864 119.771 120.400 0.392 0.000 2.602 92 D HA 0.472 5.117 4.640 0.008 0.000 0.215 92 D C -1.449 174.972 176.300 0.203 0.000 1.148 92 D CA -0.243 53.918 54.000 0.268 0.000 0.764 92 D CB 0.997 41.956 40.800 0.265 0.000 2.364 92 D HN 0.454 nan 8.370 nan 0.000 0.484 93 A N 0.996 123.891 122.820 0.125 0.000 2.387 93 A HA 0.883 5.208 4.320 0.008 0.000 0.298 93 A C 0.254 177.870 177.584 0.054 0.000 1.165 93 A CA 0.203 52.288 52.037 0.081 0.000 0.814 93 A CB 1.553 20.575 19.000 0.037 0.000 1.357 93 A HN 1.067 nan 8.150 nan 0.000 0.443 94 S N -1.672 114.050 115.700 0.037 0.000 3.457 94 S HA 0.316 4.791 4.470 0.008 0.000 0.137 94 S C 1.086 175.697 174.600 0.018 0.000 0.820 94 S CA 0.930 59.145 58.200 0.024 0.000 1.323 94 S CB -1.473 61.745 63.200 0.029 0.000 1.078 94 S HN 2.526 nan 8.310 nan 0.000 0.661 95 G N 2.012 110.814 108.800 0.004 0.000 2.448 95 G HA2 -0.017 3.948 3.960 0.008 0.000 1.023 95 G HA3 -0.017 3.948 3.960 0.008 0.000 1.023 95 G C -0.152 174.752 174.900 0.006 0.000 1.373 95 G CA 0.877 45.979 45.100 0.004 0.000 0.841 95 G HN 1.066 nan 8.290 nan 0.000 0.583 96 T N 0.519 115.077 114.554 0.008 0.000 2.879 96 T HA 0.480 4.835 4.350 0.008 0.000 0.290 96 T C -0.173 174.541 174.700 0.023 0.000 0.993 96 T CA -0.598 61.509 62.100 0.011 0.000 0.975 96 T CB 1.748 70.617 68.868 0.002 0.000 0.981 96 T HN 0.485 nan 8.240 nan 0.000 0.439 97 K N 3.496 123.916 120.400 0.032 0.000 2.248 97 K HA 0.482 4.807 4.320 0.008 0.000 0.281 97 K C -0.685 175.960 176.600 0.075 0.000 1.054 97 K CA -0.474 55.840 56.287 0.046 0.000 0.903 97 K CB 0.665 33.187 32.500 0.038 0.000 1.077 97 K HN 0.496 nan 8.250 nan 0.000 0.474 98 L N 2.495 123.781 121.223 0.105 0.000 2.309 98 L HA 0.407 4.752 4.340 0.008 0.000 0.282 98 L C 0.107 177.082 176.870 0.176 0.000 1.036 98 L CA -0.492 54.467 54.840 0.199 0.000 0.806 98 L CB 1.942 44.168 42.059 0.278 0.000 1.220 98 L HN 0.546 nan 8.230 nan 0.000 0.429 99 T N 1.871 116.536 114.554 0.184 0.000 2.921 99 T HA 0.423 4.778 4.350 0.008 0.000 0.297 99 T C -0.756 173.811 174.700 -0.222 0.000 1.013 99 T CA -0.340 61.754 62.100 -0.011 0.000 0.990 99 T CB 2.117 70.974 68.868 -0.019 0.000 1.023 99 T HN 0.161 nan 8.240 nan 0.000 0.447 100 V N 5.897 125.508 119.914 -0.505 0.000 2.328 100 V HA 0.464 4.589 4.120 0.008 0.000 0.278 100 V C -0.139 175.514 176.094 -0.734 0.000 1.021 100 V CA -0.775 60.970 62.300 -0.924 0.000 0.838 100 V CB 0.453 31.611 31.823 -1.107 0.000 0.999 100 V HN 0.687 nan 8.190 nan 0.000 0.447 101 L N 2.642 123.455 121.223 -0.684 0.000 2.322 101 L HA 0.791 5.136 4.340 0.008 0.000 0.279 101 L C -0.795 175.672 176.870 -0.672 0.000 1.036 101 L CA -0.219 54.286 54.840 -0.557 0.000 0.807 101 L CB 0.846 42.626 42.059 -0.464 0.000 1.226 101 L HN 0.297 nan 8.230 nan 0.000 0.433 102 F N 0.292 120.097 119.950 -0.242 0.000 2.480 102 F HA 0.715 5.256 4.527 0.024 0.000 0.329 102 F C 1.228 176.966 175.800 -0.103 0.000 1.091 102 F CA -0.572 57.318 58.000 -0.183 0.000 0.972 102 F CB 1.971 40.831 39.000 -0.234 0.000 1.150 102 F HN 0.777 nan 8.300 nan 0.000 0.467 103 G N 1.188 110.096 108.800 0.180 0.000 2.699 103 G HA2 0.162 4.128 3.960 0.008 0.000 0.246 103 G HA3 0.162 4.128 3.960 0.008 0.000 0.246 103 G C 0.287 175.347 174.900 0.266 0.000 1.219 103 G CA -0.376 44.819 45.100 0.158 0.000 0.866 103 G HN 0.758 nan 8.290 nan 0.000 0.572 104 E N -0.461 119.857 120.200 0.197 0.000 2.385 104 E HA 0.366 4.721 4.350 0.008 0.000 0.194 104 E C 1.424 178.190 176.600 0.278 0.000 1.013 104 E CA 0.652 57.184 56.400 0.221 0.000 0.866 104 E CB 0.025 29.794 29.700 0.116 0.000 0.832 104 E HN 1.145 nan 8.360 nan 0.000 0.500 105 G N 0.501 109.368 108.800 0.111 0.000 2.416 105 G HA2 -0.097 3.868 3.960 0.008 0.000 0.203 105 G HA3 -0.097 3.868 3.960 0.008 0.000 0.203 105 G C -1.241 173.601 174.900 -0.096 0.000 1.227 105 G CA -0.511 44.442 45.100 -0.245 0.000 1.041 105 G HN 0.235 nan 8.290 nan 0.000 0.546 106 R N -0.583 119.937 120.500 0.034 0.000 2.502 106 R HA 0.694 5.039 4.340 0.008 0.000 0.298 106 R C -1.159 175.193 176.300 0.086 0.000 1.018 106 R CA -0.793 55.346 56.100 0.066 0.000 0.899 106 R CB 1.105 31.421 30.300 0.028 0.000 1.181 106 R HN 1.204 nan 8.270 nan 0.000 0.444 107 L N 3.760 125.084 121.223 0.168 0.000 2.260 107 L HA 0.533 4.878 4.340 0.008 0.000 0.289 107 L C -0.886 176.053 176.870 0.115 0.000 1.057 107 L CA 0.503 55.410 54.840 0.111 0.000 0.811 107 L CB 1.434 43.565 42.059 0.120 0.000 1.184 107 L HN 0.721 nan 8.230 nan 0.000 0.429 108 T N 4.872 119.464 114.554 0.062 0.000 2.749 108 T HA 0.423 4.778 4.350 0.008 0.000 0.287 108 T C -0.271 174.479 174.700 0.084 0.000 0.970 108 T CA -0.383 61.762 62.100 0.075 0.000 0.980 108 T CB 1.130 70.004 68.868 0.009 0.000 0.924 108 T HN 0.339 nan 8.240 nan 0.000 0.456 109 V N 5.718 125.708 119.914 0.127 0.000 2.334 109 V HA 0.219 4.344 4.120 0.008 0.000 0.267 109 V C 0.578 176.784 176.094 0.186 0.000 1.040 109 V CA -0.652 61.720 62.300 0.120 0.000 0.866 109 V CB 0.539 32.424 31.823 0.103 0.000 1.019 109 V HN 0.808 nan 8.190 nan 0.000 0.468 110 L N 4.741 126.070 121.223 0.176 0.000 2.450 110 L HA 0.138 4.483 4.340 0.008 0.000 0.256 110 L C 1.759 178.756 176.870 0.212 0.000 1.374 110 L CA 0.021 55.028 54.840 0.278 0.000 1.210 110 L CB -0.308 41.868 42.059 0.194 0.000 1.394 110 L HN 0.789 nan 8.230 nan 0.000 0.438 111 A N 2.684 125.613 122.820 0.181 0.000 2.167 111 A HA -0.012 4.313 4.320 0.008 0.000 0.214 111 A C 0.904 178.422 177.584 -0.111 0.000 1.151 111 A CA 0.686 52.732 52.037 0.015 0.000 0.735 111 A CB -0.016 18.981 19.000 -0.004 0.000 0.802 111 A HN 0.744 nan 8.150 nan 0.000 0.467 112 Q N -1.769 117.885 119.800 -0.242 0.000 2.615 112 Q HA 0.618 4.963 4.340 0.008 0.000 0.298 112 Q C -3.208 172.717 176.000 -0.126 0.000 1.023 112 Q CA -2.407 53.224 55.803 -0.285 0.000 0.768 112 Q CB 0.526 28.982 28.738 -0.470 0.000 1.500 112 Q HN -0.053 nan 8.270 nan 0.000 0.441 113 P HA 0.052 nan 4.420 nan 0.000 0.275 113 P C -1.079 176.324 177.300 0.170 0.000 1.227 113 P CA -0.364 62.772 63.100 0.059 0.000 0.781 113 P CB 0.571 32.289 31.700 0.030 0.000 0.906 114 K N 2.089 122.628 120.400 0.231 0.000 2.427 114 K HA 0.086 4.411 4.320 0.008 0.000 0.262 114 K C -0.425 176.303 176.600 0.212 0.000 1.094 114 K CA 0.330 56.759 56.287 0.237 0.000 1.184 114 K CB -0.363 32.207 32.500 0.117 0.000 0.796 114 K HN 0.545 nan 8.250 nan 0.000 0.491 115 A N 3.425 126.429 122.820 0.306 0.000 2.386 115 A HA 0.782 5.107 4.320 0.008 0.000 0.308 115 A C -1.163 176.614 177.584 0.321 0.000 1.128 115 A CA -0.461 51.727 52.037 0.253 0.000 0.789 115 A CB 1.776 20.909 19.000 0.222 0.000 1.325 115 A HN 0.814 nan 8.150 nan 0.000 0.437 116 A N 1.152 124.112 122.820 0.233 0.000 2.317 116 A HA 0.764 5.089 4.320 0.008 0.000 0.327 116 A C -2.725 174.981 177.584 0.203 0.000 1.178 116 A CA -1.767 50.410 52.037 0.234 0.000 0.817 116 A CB 0.018 19.096 19.000 0.130 0.000 1.189 116 A HN 0.522 nan 8.150 nan 0.000 0.489 117 P HA 0.074 nan 4.420 nan 0.000 0.262 117 P C -0.281 177.051 177.300 0.054 0.000 1.182 117 P CA 0.518 63.665 63.100 0.079 0.000 0.761 117 P CB 0.517 32.130 31.700 -0.145 0.000 0.795 118 S N 2.088 117.834 115.700 0.076 0.000 2.474 118 S HA 0.262 4.737 4.470 0.008 0.000 0.276 118 S C 0.037 174.632 174.600 -0.008 0.000 1.227 118 S CA -0.458 57.760 58.200 0.031 0.000 1.050 118 S CB 0.199 63.426 63.200 0.045 0.000 0.939 118 S HN 0.127 nan 8.310 nan 0.000 0.490 119 V N 4.587 124.471 119.914 -0.050 0.000 2.370 119 V HA 0.386 4.511 4.120 0.008 0.000 0.283 119 V C 0.028 176.057 176.094 -0.109 0.000 1.023 119 V CA -0.542 61.704 62.300 -0.091 0.000 0.857 119 V CB 1.716 33.462 31.823 -0.128 0.000 0.985 119 V HN 0.857 nan 8.190 nan 0.000 0.443 120 T N 6.590 121.070 114.554 -0.123 0.000 2.842 120 T HA 0.493 4.848 4.350 0.008 0.000 0.308 120 T C -0.550 173.970 174.700 -0.300 0.000 1.041 120 T CA -0.235 61.719 62.100 -0.243 0.000 0.964 120 T CB 0.983 69.717 68.868 -0.224 0.000 0.972 120 T HN 0.389 nan 8.240 nan 0.000 0.460 121 L N 4.472 125.504 121.223 -0.318 0.000 2.282 121 L HA 0.707 5.052 4.340 0.008 0.000 0.288 121 L C -1.439 175.250 176.870 -0.303 0.000 1.033 121 L CA -0.420 54.305 54.840 -0.192 0.000 0.807 121 L CB 0.171 42.181 42.059 -0.082 0.000 1.209 121 L HN 0.443 nan 8.230 nan 0.000 0.423 122 F N 6.049 126.026 119.950 0.044 0.000 2.480 122 F HA 0.682 5.213 4.527 0.006 0.000 0.329 122 F C -1.942 173.844 175.800 -0.023 0.000 1.091 122 F CA -1.811 56.202 58.000 0.021 0.000 0.972 122 F CB 1.314 40.318 39.000 0.008 0.000 1.150 122 F HN 0.432 nan 8.300 nan 0.000 0.467 123 P HA 0.295 nan 4.420 nan 0.000 0.281 123 P C -2.773 174.372 177.300 -0.259 0.000 1.264 123 P CA -2.052 60.936 63.100 -0.185 0.000 0.824 123 P CB 0.504 32.182 31.700 -0.037 0.000 1.092 124 P HA -0.039 nan 4.420 nan 0.000 0.263 124 P C 0.358 177.526 177.300 -0.221 0.000 1.175 124 P CA 0.773 63.620 63.100 -0.421 0.000 0.761 124 P CB -0.004 31.298 31.700 -0.664 0.000 0.794 125 S N 1.201 116.824 115.700 -0.130 0.000 2.617 125 S HA 0.172 4.647 4.470 0.008 0.000 0.269 125 S C 1.319 175.895 174.600 -0.039 0.000 1.292 125 S CA -0.360 57.803 58.200 -0.061 0.000 1.010 125 S CB 0.664 63.826 63.200 -0.064 0.000 0.944 125 S HN 0.350 nan 8.310 nan 0.000 0.536 126 S N 1.444 117.143 115.700 -0.003 0.000 2.374 126 S HA -0.185 4.290 4.470 0.008 0.000 0.227 126 S C 1.668 176.264 174.600 -0.006 0.000 1.037 126 S CA 1.871 60.077 58.200 0.010 0.000 1.024 126 S CB -0.675 62.537 63.200 0.020 0.000 0.861 126 S HN 0.835 nan 8.310 nan 0.000 0.456 127 E N 1.162 121.350 120.200 -0.019 0.000 2.051 127 E HA -0.156 4.199 4.350 0.008 0.000 0.192 127 E C 2.133 178.713 176.600 -0.034 0.000 0.991 127 E CA 1.315 57.700 56.400 -0.025 0.000 0.799 127 E CB -0.226 29.454 29.700 -0.032 0.000 0.748 127 E HN 0.692 nan 8.360 nan 0.000 0.449 128 E N 0.335 120.504 120.200 -0.051 0.000 2.106 128 E HA -0.167 4.188 4.350 0.008 0.000 0.192 128 E C 2.003 178.573 176.600 -0.051 0.000 0.984 128 E CA 0.686 57.048 56.400 -0.063 0.000 0.806 128 E CB -0.070 29.575 29.700 -0.093 0.000 0.750 128 E HN 0.208 nan 8.360 nan 0.000 0.458 129 L N 0.486 121.684 121.223 -0.042 0.000 2.046 129 L HA -0.224 4.121 4.340 0.008 0.000 0.208 129 L C 2.706 179.580 176.870 0.005 0.000 1.077 129 L CA 1.468 56.302 54.840 -0.011 0.000 0.747 129 L CB -0.325 41.745 42.059 0.019 0.000 0.896 129 L HN 0.250 nan 8.230 nan 0.000 0.432 130 Q N -0.557 119.245 119.800 0.003 0.000 2.234 130 Q HA -0.155 4.190 4.340 0.008 0.000 0.206 130 Q C 1.821 177.818 176.000 -0.004 0.000 0.980 130 Q CA 1.410 57.215 55.803 0.004 0.000 0.869 130 Q CB -0.153 28.586 28.738 0.003 0.000 0.912 130 Q HN 0.524 nan 8.270 nan 0.000 0.436 131 A N 0.454 123.265 122.820 -0.015 0.000 2.327 131 A HA 0.022 4.347 4.320 0.008 0.000 0.228 131 A C 0.022 177.594 177.584 -0.020 0.000 1.275 131 A CA -0.058 51.966 52.037 -0.021 0.000 0.875 131 A CB -0.005 18.976 19.000 -0.031 0.000 0.925 131 A HN 0.384 nan 8.150 nan 0.000 0.493 132 N N -1.064 117.630 118.700 -0.011 0.000 2.753 132 N HA -0.128 4.617 4.740 0.008 0.000 0.251 132 N C -0.369 175.130 175.510 -0.019 0.000 1.097 132 N CA 1.501 54.547 53.050 -0.006 0.000 0.786 132 N CB -0.677 37.808 38.487 -0.005 0.000 1.137 132 N HN 0.486 nan 8.380 nan 0.000 0.566 133 K N 0.023 120.401 120.400 -0.036 0.000 2.306 133 K HA 0.892 5.217 4.320 0.008 0.000 0.236 133 K C -0.307 176.245 176.600 -0.081 0.000 1.013 133 K CA -0.550 55.702 56.287 -0.058 0.000 0.857 133 K CB 2.135 34.592 32.500 -0.072 0.000 1.214 133 K HN 0.088 nan 8.250 nan 0.000 0.449 134 A N 0.623 123.373 122.820 -0.116 0.000 2.459 134 A HA 0.636 4.961 4.320 0.008 0.000 0.296 134 A C -1.149 176.299 177.584 -0.226 0.000 1.039 134 A CA -0.495 51.429 52.037 -0.188 0.000 0.698 134 A CB 1.375 20.271 19.000 -0.173 0.000 1.261 134 A HN 0.453 nan 8.150 nan 0.000 0.405 135 T N 2.810 117.211 114.554 -0.256 0.000 2.928 135 T HA 0.525 4.880 4.350 0.008 0.000 0.296 135 T C -0.716 173.857 174.700 -0.212 0.000 1.000 135 T CA -0.291 61.682 62.100 -0.211 0.000 0.989 135 T CB 0.835 69.626 68.868 -0.128 0.000 1.005 135 T HN 0.509 nan 8.240 nan 0.000 0.442 136 L N 3.110 124.201 121.223 -0.220 0.000 2.289 136 L HA 0.647 4.992 4.340 0.008 0.000 0.285 136 L C -0.440 176.502 176.870 0.119 0.000 1.049 136 L CA -1.000 53.779 54.840 -0.102 0.000 0.804 136 L CB 1.403 43.361 42.059 -0.167 0.000 1.195 136 L HN 0.342 nan 8.230 nan 0.000 0.428 137 V N 2.558 122.610 119.914 0.231 0.000 2.284 137 V HA 0.133 4.258 4.120 0.008 0.000 0.274 137 V C -0.123 176.098 176.094 0.212 0.000 1.023 137 V CA -0.546 61.892 62.300 0.231 0.000 0.808 137 V CB 1.418 33.412 31.823 0.285 0.000 1.035 137 V HN 0.863 nan 8.190 nan 0.000 0.445 138 c N 7.521 126.202 118.600 0.135 0.000 2.256 138 c HA 0.549 5.124 4.570 0.008 0.000 0.333 138 c C 0.259 174.309 174.090 -0.067 0.000 1.183 138 c CA -0.529 55.803 56.329 0.004 0.000 1.692 138 c CB -1.215 41.213 42.510 -0.136 0.000 2.274 138 c HN 0.797 nan 8.230 nan 0.000 0.509 139 L N 7.842 129.058 121.223 -0.013 0.000 2.259 139 L HA 0.443 4.789 4.340 0.008 0.000 0.288 139 L C -0.285 176.574 176.870 -0.018 0.000 1.051 139 L CA -0.166 54.681 54.840 0.012 0.000 0.824 139 L CB 0.630 42.757 42.059 0.114 0.000 1.206 139 L HN 0.542 nan 8.230 nan 0.000 0.429 140 I N 3.304 123.862 120.570 -0.021 0.000 2.297 140 I HA 0.239 4.414 4.170 0.008 0.000 0.291 140 I C 0.284 176.499 176.117 0.163 0.000 1.033 140 I CA 0.326 61.612 61.300 -0.023 0.000 1.253 140 I CB 1.188 39.076 38.000 -0.187 0.000 1.396 140 I HN 0.565 nan 8.210 nan 0.000 0.476 141 S N 3.285 119.092 115.700 0.178 0.000 2.548 141 S HA 0.640 5.115 4.470 0.008 0.000 0.286 141 S C -0.507 174.252 174.600 0.266 0.000 1.098 141 S CA -0.720 57.623 58.200 0.237 0.000 0.930 141 S CB 2.058 65.333 63.200 0.125 0.000 1.070 141 S HN 0.624 nan 8.310 nan 0.000 0.480 142 D N 0.239 120.763 120.400 0.207 0.000 2.885 142 D HA -0.108 4.537 4.640 0.008 0.000 0.228 142 D C -0.791 175.653 176.300 0.239 0.000 1.091 142 D CA 0.937 55.020 54.000 0.138 0.000 0.763 142 D CB -1.862 39.004 40.800 0.109 0.000 1.092 142 D HN 0.565 nan 8.370 nan 0.000 0.439 143 F N -0.709 119.290 119.950 0.082 0.000 2.469 143 F HA 0.728 5.256 4.527 0.003 0.000 0.332 143 F C -0.610 175.356 175.800 0.278 0.000 1.103 143 F CA -1.410 56.627 58.000 0.060 0.000 0.979 143 F CB 1.035 39.825 39.000 -0.351 0.000 1.137 143 F HN -0.105 nan 8.300 nan 0.000 0.463 144 Y N 4.453 124.962 120.300 0.348 0.000 2.406 144 Y HA 0.539 5.094 4.550 0.009 0.000 0.340 144 Y C -2.504 173.651 175.900 0.426 0.000 0.975 144 Y CA -2.301 56.000 58.100 0.334 0.000 1.056 144 Y CB 2.549 41.125 38.460 0.193 0.000 1.210 144 Y HN 0.388 nan 8.280 nan 0.000 0.448 145 P HA 0.232 nan 4.420 nan 0.000 0.313 145 P C -0.387 176.709 177.300 -0.339 0.000 1.419 145 P CA 0.430 63.167 63.100 -0.605 0.000 0.842 145 P CB 0.568 31.976 31.700 -0.486 0.000 2.041 146 G N -1.694 106.725 108.800 -0.635 0.000 4.855 146 G HA2 0.588 4.553 3.960 0.008 0.000 0.275 146 G HA3 0.588 4.553 3.960 0.008 0.000 0.275 146 G C -0.934 173.773 174.900 -0.322 0.000 1.282 146 G CA 0.096 44.581 45.100 -1.024 0.000 0.930 146 G HN 0.520 nan 8.290 nan 0.000 0.575 147 A N 0.192 123.037 122.820 0.041 0.000 2.475 147 A HA 0.918 5.243 4.320 0.008 0.000 0.301 147 A C -0.891 176.728 177.584 0.059 0.000 1.059 147 A CA -0.772 51.303 52.037 0.064 0.000 0.710 147 A CB 2.162 21.188 19.000 0.044 0.000 1.288 147 A HN 1.536 nan 8.150 nan 0.000 0.408 148 V N -0.853 119.037 119.914 -0.039 0.000 2.789 148 V HA 0.713 4.838 4.120 0.008 0.000 0.300 148 V C -0.359 175.681 176.094 -0.091 0.000 1.184 148 V CA -0.417 61.795 62.300 -0.146 0.000 0.930 148 V CB 0.872 32.435 31.823 -0.432 0.000 1.041 148 V HN 1.166 nan 8.190 nan 0.000 0.430 149 T N 1.775 116.286 114.554 -0.071 0.000 2.869 149 T HA 0.758 5.113 4.350 0.008 0.000 0.295 149 T C -0.055 174.587 174.700 -0.096 0.000 0.987 149 T CA -0.571 61.494 62.100 -0.057 0.000 1.109 149 T CB 1.624 70.471 68.868 -0.035 0.000 0.932 149 T HN 0.871 nan 8.240 nan 0.000 0.518 150 V N 1.367 121.232 119.914 -0.081 0.000 2.815 150 V HA 0.920 5.045 4.120 0.008 0.000 0.314 150 V C 0.033 176.067 176.094 -0.100 0.000 1.064 150 V CA -0.931 61.287 62.300 -0.137 0.000 0.952 150 V CB 1.667 33.408 31.823 -0.137 0.000 1.020 150 V HN 1.339 nan 8.190 nan 0.000 0.439 151 A N 2.282 124.970 122.820 -0.220 0.000 2.604 151 A HA 0.818 5.143 4.320 0.008 0.000 0.295 151 A C -2.335 175.086 177.584 -0.272 0.000 1.067 151 A CA -0.574 51.398 52.037 -0.108 0.000 0.683 151 A CB 1.300 20.274 19.000 -0.044 0.000 1.281 151 A HN 0.746 nan 8.150 nan 0.000 0.407 152 W N 1.251 122.571 121.300 0.033 0.000 2.600 152 W HA 0.619 5.281 4.660 0.003 0.000 0.325 152 W C -0.085 176.482 176.519 0.079 0.000 1.034 152 W CA -0.320 57.064 57.345 0.066 0.000 1.226 152 W CB 2.109 31.616 29.460 0.079 0.000 1.379 152 W HN 0.583 nan 8.180 nan 0.000 0.466 153 K N 2.412 122.976 120.400 0.274 0.000 2.211 153 K HA 0.625 4.950 4.320 0.008 0.000 0.275 153 K C -0.068 176.645 176.600 0.187 0.000 1.024 153 K CA -0.548 55.845 56.287 0.176 0.000 0.887 153 K CB 1.323 33.871 32.500 0.081 0.000 1.084 153 K HN 0.476 nan 8.250 nan 0.000 0.463 154 A N 4.353 127.224 122.820 0.084 0.000 2.506 154 A HA 0.233 4.558 4.320 0.008 0.000 0.320 154 A C -0.065 177.415 177.584 -0.172 0.000 1.424 154 A CA -0.253 51.643 52.037 -0.236 0.000 1.044 154 A CB -0.239 18.706 19.000 -0.091 0.000 1.140 154 A HN 0.939 nan 8.150 nan 0.000 0.538 155 D N 1.169 121.412 120.400 -0.263 0.000 4.344 155 D HA -0.213 4.432 4.640 0.008 0.000 0.144 155 D C 1.477 177.757 176.300 -0.034 0.000 0.730 155 D CA 2.265 56.212 54.000 -0.089 0.000 1.156 155 D CB -1.104 39.688 40.800 -0.013 0.000 0.570 155 D HN 0.478 nan 8.370 nan 0.000 0.533 156 S N -0.635 115.061 115.700 -0.007 0.000 2.499 156 S HA 0.135 4.610 4.470 0.008 0.000 0.225 156 S C 0.649 175.262 174.600 0.022 0.000 1.050 156 S CA 0.661 58.864 58.200 0.005 0.000 0.928 156 S CB 0.334 63.534 63.200 0.000 0.000 0.803 156 S HN 0.569 nan 8.310 nan 0.000 0.506 157 S N 2.596 118.315 115.700 0.033 0.000 2.592 157 S HA 0.411 4.886 4.470 0.008 0.000 0.271 157 S C -2.959 171.682 174.600 0.069 0.000 1.326 157 S CA -1.262 56.966 58.200 0.046 0.000 1.024 157 S CB 0.283 63.514 63.200 0.050 0.000 0.921 157 S HN -0.038 nan 8.310 nan 0.000 0.527 158 P HA 0.292 nan 4.420 nan 0.000 0.270 158 P C -0.812 176.561 177.300 0.122 0.000 1.223 158 P CA -0.508 62.654 63.100 0.103 0.000 0.785 158 P CB 0.542 32.291 31.700 0.082 0.000 0.923 159 V N 2.687 122.703 119.914 0.170 0.000 2.588 159 V HA 0.389 4.514 4.120 0.008 0.000 0.304 159 V C 0.004 176.182 176.094 0.139 0.000 1.042 159 V CA -0.434 61.953 62.300 0.146 0.000 0.877 159 V CB 1.663 33.586 31.823 0.166 0.000 0.996 159 V HN 0.354 nan 8.190 nan 0.000 0.425 160 K N 4.710 125.163 120.400 0.089 0.000 2.536 160 K HA 0.474 4.799 4.320 0.008 0.000 0.203 160 K C 0.018 176.638 176.600 0.033 0.000 1.063 160 K CA 0.239 56.571 56.287 0.076 0.000 1.063 160 K CB 1.497 34.040 32.500 0.072 0.000 0.843 160 K HN 0.779 nan 8.250 nan 0.000 0.521 161 A N -0.225 122.601 122.820 0.011 0.000 2.292 161 A HA 0.599 4.924 4.320 0.008 0.000 0.319 161 A C 0.847 178.390 177.584 -0.068 0.000 1.206 161 A CA 0.240 52.268 52.037 -0.016 0.000 0.835 161 A CB 0.538 19.537 19.000 -0.001 0.000 1.164 161 A HN 0.366 nan 8.150 nan 0.000 0.505 162 G N 1.049 109.807 108.800 -0.069 0.000 2.160 162 G HA2 -0.112 3.853 3.960 0.008 0.000 0.244 162 G HA3 -0.112 3.853 3.960 0.008 0.000 0.244 162 G C -0.006 174.803 174.900 -0.151 0.000 1.022 162 G CA 0.189 45.225 45.100 -0.107 0.000 0.741 162 G HN 1.305 nan 8.290 nan 0.000 0.508 163 V N -0.041 119.810 119.914 -0.105 0.000 2.394 163 V HA 0.696 4.821 4.120 0.008 0.000 0.282 163 V C 0.048 176.155 176.094 0.022 0.000 1.031 163 V CA -0.418 61.830 62.300 -0.087 0.000 0.881 163 V CB 1.773 33.593 31.823 -0.006 0.000 0.982 163 V HN 0.338 nan 8.190 nan 0.000 0.451 164 E N 2.279 122.528 120.200 0.082 0.000 2.260 164 E HA 0.607 4.962 4.350 0.008 0.000 0.266 164 E C -0.746 175.987 176.600 0.221 0.000 0.887 164 E CA -0.228 56.251 56.400 0.132 0.000 0.777 164 E CB 1.979 31.739 29.700 0.100 0.000 1.205 164 E HN 0.768 nan 8.360 nan 0.000 0.414 165 T N 1.229 115.884 114.554 0.169 0.000 2.932 165 T HA 0.656 5.011 4.350 0.008 0.000 0.289 165 T C -0.369 174.409 174.700 0.130 0.000 1.039 165 T CA -1.026 61.166 62.100 0.154 0.000 1.024 165 T CB 1.432 70.371 68.868 0.118 0.000 1.090 165 T HN 0.466 nan 8.240 nan 0.000 0.496 166 T N -1.183 113.442 114.554 0.118 0.000 2.829 166 T HA 0.484 4.839 4.350 0.008 0.000 0.282 166 T C 0.240 174.994 174.700 0.091 0.000 0.990 166 T CA -0.706 61.460 62.100 0.110 0.000 1.028 166 T CB 1.229 70.171 68.868 0.124 0.000 0.951 166 T HN 0.503 nan 8.240 nan 0.000 0.460 167 T N 4.332 118.933 114.554 0.079 0.000 2.888 167 T HA 0.306 4.661 4.350 0.008 0.000 0.301 167 T C -2.049 172.705 174.700 0.090 0.000 1.001 167 T CA -0.969 61.173 62.100 0.071 0.000 1.147 167 T CB -0.388 68.512 68.868 0.053 0.000 0.931 167 T HN 0.542 nan 8.240 nan 0.000 0.541 168 P HA 0.184 nan 4.420 nan 0.000 0.269 168 P C -1.197 176.188 177.300 0.142 0.000 1.211 168 P CA -0.150 63.041 63.100 0.152 0.000 0.781 168 P CB 0.435 32.207 31.700 0.120 0.000 0.877 169 S N 0.057 115.855 115.700 0.162 0.000 2.536 169 S HA 0.426 4.902 4.470 0.008 0.000 0.271 169 S C -0.602 174.041 174.600 0.071 0.000 1.134 169 S CA -0.936 57.337 58.200 0.121 0.000 0.897 169 S CB 1.125 64.373 63.200 0.079 0.000 1.094 169 S HN 0.256 nan 8.310 nan 0.000 0.473 170 K N 1.419 121.819 120.400 -0.001 0.000 2.136 170 K HA 0.396 4.721 4.320 0.008 0.000 0.237 170 K C 0.087 176.613 176.600 -0.124 0.000 1.048 170 K CA -0.235 55.941 56.287 -0.185 0.000 0.880 170 K CB 0.376 32.746 32.500 -0.215 0.000 1.105 170 K HN 0.699 nan 8.250 nan 0.000 0.507 171 Q N -0.885 118.819 119.800 -0.159 0.000 2.552 171 Q HA 0.251 4.596 4.340 0.008 0.000 0.289 171 Q C 0.038 175.987 176.000 -0.085 0.000 1.097 171 Q CA -0.747 54.999 55.803 -0.095 0.000 0.812 171 Q CB 1.755 30.439 28.738 -0.089 0.000 1.460 171 Q HN 0.411 nan 8.270 nan 0.000 0.452 172 S N 0.605 116.272 115.700 -0.055 0.000 2.660 172 S HA -0.082 4.393 4.470 0.008 0.000 0.228 172 S C 0.948 175.514 174.600 -0.056 0.000 0.966 172 S CA 1.073 59.245 58.200 -0.047 0.000 0.940 172 S CB -0.446 62.737 63.200 -0.029 0.000 0.773 172 S HN 0.614 nan 8.310 nan 0.000 0.535 173 N N 0.440 119.096 118.700 -0.073 0.000 2.510 173 N HA 0.124 4.869 4.740 0.008 0.000 0.186 173 N C 0.430 175.869 175.510 -0.119 0.000 1.051 173 N CA 0.347 53.348 53.050 -0.081 0.000 0.877 173 N CB 0.062 38.507 38.487 -0.069 0.000 1.183 173 N HN 0.129 nan 8.380 nan 0.000 0.443 174 N N -1.513 117.092 118.700 -0.158 0.000 2.998 174 N HA -0.112 4.633 4.740 0.008 0.000 0.193 174 N C -0.879 174.441 175.510 -0.317 0.000 0.959 174 N CA 0.228 53.146 53.050 -0.220 0.000 1.065 174 N CB -0.675 37.705 38.487 -0.179 0.000 1.006 174 N HN 0.352 nan 8.380 nan 0.000 0.538 175 K N 0.029 120.268 120.400 -0.268 0.000 2.863 175 K HA 0.416 4.741 4.320 0.008 0.000 0.304 175 K C -0.210 176.046 176.600 -0.573 0.000 1.015 175 K CA 0.103 56.241 56.287 -0.249 0.000 1.093 175 K CB 0.282 32.735 32.500 -0.077 0.000 1.345 175 K HN -0.021 nan 8.250 nan 0.000 0.500 176 Y N -1.338 118.708 120.300 -0.423 0.000 2.598 176 Y HA 0.571 5.120 4.550 -0.002 0.000 0.340 176 Y C -0.571 174.929 175.900 -0.667 0.000 1.038 176 Y CA -0.983 56.702 58.100 -0.692 0.000 1.100 176 Y CB 2.357 40.138 38.460 -1.131 0.000 1.281 176 Y HN 0.572 nan 8.280 nan 0.000 0.488 177 A N 0.766 123.520 122.820 -0.111 0.000 2.540 177 A HA 0.891 5.216 4.320 0.008 0.000 0.297 177 A C -1.668 176.065 177.584 0.248 0.000 1.056 177 A CA -0.102 52.044 52.037 0.183 0.000 0.700 177 A CB 0.950 20.008 19.000 0.097 0.000 1.280 177 A HN 1.076 nan 8.150 nan 0.000 0.398 178 A N 0.784 123.783 122.820 0.297 0.000 2.569 178 A HA 1.000 5.325 4.320 0.008 0.000 0.290 178 A C -0.145 177.490 177.584 0.085 0.000 1.136 178 A CA 0.075 52.218 52.037 0.177 0.000 0.710 178 A CB 1.313 20.420 19.000 0.178 0.000 1.303 178 A HN 2.364 nan 8.150 nan 0.000 0.413 179 S N -0.494 115.226 115.700 0.033 0.000 2.599 179 S HA 0.870 5.345 4.470 0.008 0.000 0.287 179 S C -0.487 174.026 174.600 -0.145 0.000 1.105 179 S CA -0.206 57.935 58.200 -0.099 0.000 0.899 179 S CB 1.664 64.794 63.200 -0.117 0.000 1.100 179 S HN 1.767 nan 8.310 nan 0.000 0.482 180 S N 0.261 115.788 115.700 -0.288 0.000 2.569 180 S HA 0.807 5.282 4.470 0.008 0.000 0.280 180 S C -2.162 172.309 174.600 -0.215 0.000 1.111 180 S CA -0.586 57.575 58.200 -0.065 0.000 0.887 180 S CB 0.898 64.207 63.200 0.181 0.000 1.095 180 S HN 0.698 nan 8.310 nan 0.000 0.476 181 Y N 1.338 121.782 120.300 0.240 0.000 2.504 181 Y HA 0.661 5.212 4.550 0.002 0.000 0.344 181 Y C -0.870 174.777 175.900 -0.420 0.000 1.023 181 Y CA -0.905 57.184 58.100 -0.019 0.000 1.020 181 Y CB 1.778 40.206 38.460 -0.053 0.000 1.282 181 Y HN 0.587 nan 8.280 nan 0.000 0.454 182 L N 1.880 122.712 121.223 -0.651 0.000 2.349 182 L HA 0.642 4.987 4.340 0.008 0.000 0.278 182 L C -0.397 176.196 176.870 -0.461 0.000 0.996 182 L CA -0.085 54.257 54.840 -0.830 0.000 0.825 182 L CB 1.713 42.903 42.059 -1.450 0.000 1.243 182 L HN 0.603 nan 8.230 nan 0.000 0.412 183 S N 4.349 119.855 115.700 -0.323 0.000 2.554 183 S HA 0.891 5.366 4.470 0.008 0.000 0.278 183 S C -0.602 173.858 174.600 -0.234 0.000 1.242 183 S CA -0.322 57.737 58.200 -0.236 0.000 1.051 183 S CB 0.399 63.501 63.200 -0.164 0.000 0.986 183 S HN 0.490 nan 8.310 nan 0.000 0.502 184 L N 1.462 122.568 121.223 -0.195 0.000 2.630 184 L HA 0.582 4.927 4.340 0.008 0.000 0.258 184 L C 0.078 176.908 176.870 -0.065 0.000 1.072 184 L CA -1.188 53.572 54.840 -0.133 0.000 0.885 184 L CB 1.456 43.410 42.059 -0.176 0.000 1.502 184 L HN 0.610 nan 8.230 nan 0.000 0.406 185 T N -3.871 110.684 114.554 0.002 0.000 2.902 185 T HA 0.446 4.801 4.350 0.008 0.000 0.280 185 T C -2.215 172.535 174.700 0.083 0.000 0.992 185 T CA -1.833 60.285 62.100 0.030 0.000 1.015 185 T CB 1.480 70.376 68.868 0.047 0.000 1.044 185 T HN 0.396 nan 8.240 nan 0.000 0.520 186 P HA 0.001 nan 4.420 nan 0.000 0.225 186 P C 0.957 178.374 177.300 0.194 0.000 1.148 186 P CA 0.724 63.915 63.100 0.153 0.000 0.779 186 P CB 0.122 31.882 31.700 0.100 0.000 0.780 187 E N -0.044 120.241 120.200 0.142 0.000 1.998 187 E HA -0.184 4.171 4.350 0.008 0.000 0.196 187 E C 2.137 178.859 176.600 0.204 0.000 1.003 187 E CA 1.206 57.689 56.400 0.138 0.000 0.829 187 E CB -1.136 28.624 29.700 0.100 0.000 0.777 187 E HN 0.256 nan 8.360 nan 0.000 0.460 188 Q N -0.132 119.805 119.800 0.229 0.000 2.084 188 Q HA -0.286 4.059 4.340 0.008 0.000 0.215 188 Q C 2.053 178.363 176.000 0.517 0.000 1.020 188 Q CA 1.990 58.011 55.803 0.363 0.000 0.887 188 Q CB -0.653 28.237 28.738 0.253 0.000 0.975 188 Q HN 0.508 nan 8.270 nan 0.000 0.413 189 W N 1.964 123.384 121.300 0.199 0.000 2.304 189 W HA -0.336 4.330 4.660 0.010 0.000 0.328 189 W C 2.309 178.986 176.519 0.264 0.000 1.242 189 W CA 1.955 59.436 57.345 0.228 0.000 1.243 189 W CB -0.349 29.149 29.460 0.063 0.000 1.170 189 W HN 0.168 nan 8.180 nan 0.000 0.460 190 K N 0.578 121.028 120.400 0.084 0.000 2.077 190 K HA -0.261 4.064 4.320 0.008 0.000 0.213 190 K C 1.989 178.537 176.600 -0.086 0.000 1.051 190 K CA 3.039 59.287 56.287 -0.065 0.000 0.929 190 K CB -0.614 31.923 32.500 0.061 0.000 0.715 190 K HN 0.088 nan 8.250 nan 0.000 0.451 191 S N -0.315 115.391 115.700 0.010 0.000 2.362 191 S HA -0.029 4.446 4.470 0.008 0.000 0.221 191 S C 0.294 174.814 174.600 -0.134 0.000 1.032 191 S CA 0.468 58.636 58.200 -0.054 0.000 0.973 191 S CB -0.475 62.695 63.200 -0.050 0.000 0.849 191 S HN 0.430 nan 8.310 nan 0.000 0.465 192 H N 1.466 120.479 119.070 -0.094 0.000 2.998 192 H HA 0.125 4.687 4.556 0.010 0.000 0.353 192 H C 1.204 176.381 175.328 -0.251 0.000 1.099 192 H CA 0.634 56.560 56.048 -0.204 0.000 1.393 192 H CB 0.456 29.985 29.762 -0.389 0.000 1.343 192 H HN 0.116 nan 8.280 nan 0.000 0.609 193 K N 0.599 120.924 120.400 -0.125 0.000 2.116 193 K HA 0.013 4.338 4.320 0.008 0.000 0.203 193 K C 0.115 176.630 176.600 -0.143 0.000 1.052 193 K CA 1.092 57.300 56.287 -0.132 0.000 0.952 193 K CB 0.377 32.819 32.500 -0.098 0.000 0.729 193 K HN 0.686 nan 8.250 nan 0.000 0.446 194 S N -1.911 113.701 115.700 -0.148 0.000 2.611 194 S HA 0.431 4.906 4.470 0.008 0.000 0.268 194 S C -1.592 172.928 174.600 -0.134 0.000 1.156 194 S CA -1.100 57.051 58.200 -0.083 0.000 0.817 194 S CB 0.798 63.994 63.200 -0.006 0.000 1.122 194 S HN 0.041 nan 8.310 nan 0.000 0.466 195 Y N -0.179 120.228 120.300 0.178 0.000 2.545 195 Y HA 0.787 5.342 4.550 0.009 0.000 0.348 195 Y C 0.185 176.229 175.900 0.239 0.000 1.002 195 Y CA -0.461 57.788 58.100 0.248 0.000 1.039 195 Y CB 2.813 41.505 38.460 0.386 0.000 1.271 195 Y HN 0.874 nan 8.280 nan 0.000 0.467 196 S N 0.585 116.515 115.700 0.384 0.000 2.546 196 S HA 0.427 4.902 4.470 0.008 0.000 0.274 196 S C -1.706 172.870 174.600 -0.040 0.000 1.121 196 S CA -0.643 57.652 58.200 0.158 0.000 0.887 196 S CB 1.727 64.961 63.200 0.055 0.000 1.094 196 S HN 0.728 nan 8.310 nan 0.000 0.474 197 c N 2.806 121.217 118.600 -0.314 0.000 2.303 197 c HA 0.680 5.255 4.570 0.008 0.000 0.326 197 c C -0.218 173.596 174.090 -0.460 0.000 1.285 197 c CA -0.186 55.676 56.329 -0.778 0.000 1.675 197 c CB 0.159 42.171 42.510 -0.830 0.000 2.289 197 c HN 0.890 nan 8.230 nan 0.000 0.512 198 Q N 4.836 124.358 119.800 -0.463 0.000 2.571 198 Q HA 0.482 4.827 4.340 0.008 0.000 0.243 198 Q C -0.826 175.023 176.000 -0.251 0.000 1.055 198 Q CA -0.218 55.424 55.803 -0.269 0.000 0.815 198 Q CB 0.733 29.362 28.738 -0.180 0.000 1.151 198 Q HN 0.692 nan 8.270 nan 0.000 0.519 199 V N 2.437 122.208 119.914 -0.238 0.000 2.583 199 V HA 0.482 4.607 4.120 0.008 0.000 0.287 199 V C 0.185 176.192 176.094 -0.145 0.000 1.051 199 V CA -0.327 61.843 62.300 -0.216 0.000 1.010 199 V CB 1.434 33.106 31.823 -0.252 0.000 0.988 199 V HN 0.681 nan 8.190 nan 0.000 0.478 200 T N 4.384 118.866 114.554 -0.120 0.000 2.892 200 T HA 0.341 4.696 4.350 0.008 0.000 0.311 200 T C -0.670 174.025 174.700 -0.009 0.000 1.033 200 T CA -0.265 61.799 62.100 -0.060 0.000 0.991 200 T CB -0.006 68.830 68.868 -0.053 0.000 0.981 200 T HN 0.854 nan 8.240 nan 0.000 0.457 201 H N 3.075 122.076 119.070 -0.115 0.000 2.589 201 H HA 0.214 4.776 4.556 0.010 0.000 0.335 201 H C -0.522 174.780 175.328 -0.042 0.000 1.019 201 H CA -0.661 55.330 56.048 -0.094 0.000 1.213 201 H CB 0.706 30.399 29.762 -0.116 0.000 1.472 201 H HN 0.517 nan 8.280 nan 0.000 0.508 202 E N 3.681 123.740 120.200 -0.236 0.000 2.273 202 E HA -0.190 4.165 4.350 0.008 0.000 0.177 202 E C 0.898 177.402 176.600 -0.161 0.000 1.511 202 E CA 1.083 57.316 56.400 -0.278 0.000 0.675 202 E CB -1.644 27.748 29.700 -0.514 0.000 1.094 202 E HN 1.157 nan 8.360 nan 0.000 0.348 203 G N -0.175 108.571 108.800 -0.090 0.000 2.166 203 G HA2 -0.356 3.609 3.960 0.008 0.000 0.260 203 G HA3 -0.356 3.609 3.960 0.008 0.000 0.260 203 G C 0.203 175.071 174.900 -0.052 0.000 0.986 203 G CA 0.782 45.846 45.100 -0.061 0.000 0.683 203 G HN 0.576 nan 8.290 nan 0.000 0.527 204 S N -1.009 114.658 115.700 -0.055 0.000 2.595 204 S HA 0.853 5.328 4.470 0.008 0.000 0.281 204 S C -0.159 174.422 174.600 -0.033 0.000 1.117 204 S CA -0.044 58.132 58.200 -0.040 0.000 0.873 204 S CB 2.438 65.615 63.200 -0.039 0.000 1.108 204 S HN 1.202 nan 8.310 nan 0.000 0.477 205 T N -1.466 113.068 114.554 -0.033 0.000 2.887 205 T HA 0.832 5.187 4.350 0.008 0.000 0.288 205 T C -1.081 173.591 174.700 -0.047 0.000 1.021 205 T CA -0.763 61.311 62.100 -0.043 0.000 1.000 205 T CB 1.318 70.159 68.868 -0.046 0.000 1.034 205 T HN 0.397 nan 8.240 nan 0.000 0.467 206 V N 2.562 122.436 119.914 -0.067 0.000 2.655 206 V HA 0.484 4.609 4.120 0.008 0.000 0.301 206 V C -0.553 175.481 176.094 -0.100 0.000 1.082 206 V CA -0.876 61.382 62.300 -0.070 0.000 0.899 206 V CB 1.668 33.456 31.823 -0.058 0.000 1.014 206 V HN 1.139 nan 8.190 nan 0.000 0.429 207 E N 4.895 125.043 120.200 -0.088 0.000 2.221 207 E HA 0.787 5.142 4.350 0.008 0.000 0.268 207 E C -1.227 175.319 176.600 -0.089 0.000 0.933 207 E CA -1.124 55.212 56.400 -0.107 0.000 0.809 207 E CB 2.604 32.248 29.700 -0.093 0.000 1.190 207 E HN 0.267 nan 8.360 nan 0.000 0.406 208 K N 0.955 121.291 120.400 -0.106 0.000 2.350 208 K HA 0.604 4.929 4.320 0.008 0.000 0.241 208 K C -0.875 175.707 176.600 -0.030 0.000 0.994 208 K CA -0.864 55.380 56.287 -0.073 0.000 0.839 208 K CB 2.210 34.651 32.500 -0.098 0.000 1.244 208 K HN 0.735 nan 8.250 nan 0.000 0.443 209 T N -0.071 114.491 114.554 0.014 0.000 2.900 209 T HA 0.597 4.952 4.350 0.008 0.000 0.303 209 T C -0.967 173.810 174.700 0.129 0.000 1.142 209 T CA -0.769 61.377 62.100 0.078 0.000 1.007 209 T CB 1.769 70.670 68.868 0.054 0.000 1.156 209 T HN 0.400 nan 8.240 nan 0.000 0.490 210 V N -1.427 118.624 119.914 0.229 0.000 3.087 210 V HA 1.069 5.194 4.120 0.008 0.000 0.306 210 V C -0.960 175.319 176.094 0.308 0.000 1.187 210 V CA -1.243 61.246 62.300 0.316 0.000 0.999 210 V CB 1.409 33.514 31.823 0.471 0.000 1.049 210 V HN 1.292 nan 8.190 nan 0.000 0.431 211 A N 2.460 125.415 122.820 0.225 0.000 2.515 211 A HA 1.041 5.366 4.320 0.008 0.000 0.296 211 A C -3.131 174.424 177.584 -0.048 0.000 1.094 211 A CA -1.899 50.101 52.037 -0.062 0.000 0.718 211 A CB 1.606 20.571 19.000 -0.058 0.000 1.307 211 A HN 0.777 nan 8.150 nan 0.000 0.408 212 P HA 0.188 nan 4.420 nan 0.000 0.264 212 P C 0.491 177.830 177.300 0.064 0.000 1.193 212 P CA 0.415 63.427 63.100 -0.147 0.000 0.763 212 P CB 0.192 31.631 31.700 -0.436 0.000 0.810 213 T N 0.000 114.670 114.554 0.193 0.000 3.816 213 T HA 0.000 4.355 4.350 0.008 0.000 0.228 213 T CA 0.000 62.178 62.100 0.129 0.000 1.349 213 T CB 0.000 68.953 68.868 0.142 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658