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 3ela_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNVES TGSAGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWXXXXXXX KTAKTNTNEF LIDVXXXXXX cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEc 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.717 174.700 0.029 0.000 1.109 6 T CA 0.000 62.114 62.100 0.024 0.000 1.349 6 T CB 0.000 68.880 68.868 0.021 0.000 0.612 7 V N 1.846 121.789 119.914 0.048 0.000 2.769 7 V HA 1.042 5.159 4.120 -0.004 0.000 0.312 7 V C -0.105 176.051 176.094 0.103 0.000 1.061 7 V CA -0.551 61.793 62.300 0.073 0.000 0.931 7 V CB 1.499 33.384 31.823 0.104 0.000 1.010 7 V HN 1.212 nan 8.190 nan 0.000 0.433 8 A N 4.034 126.908 122.820 0.090 0.000 2.304 8 A HA 0.911 5.228 4.320 -0.004 0.000 0.301 8 A C 0.696 178.372 177.584 0.153 0.000 1.132 8 A CA -0.172 51.907 52.037 0.070 0.000 0.819 8 A CB 0.844 19.829 19.000 -0.025 0.000 1.094 8 A HN 2.377 nan 8.150 nan 0.000 0.492 9 A N 0.777 123.626 122.820 0.048 0.000 2.555 9 A HA 0.487 4.804 4.320 -0.004 0.000 0.233 9 A C -0.095 177.518 177.584 0.050 0.000 1.060 9 A CA 0.916 52.921 52.037 -0.054 0.000 0.759 9 A CB -0.446 18.273 19.000 -0.469 0.000 0.995 9 A HN 1.745 nan 8.150 nan 0.000 0.506 10 Y N -1.691 118.601 120.300 -0.013 0.000 2.689 10 Y HA 0.591 5.138 4.550 -0.004 0.000 0.333 10 Y C -0.000 175.905 175.900 0.009 0.000 1.190 10 Y CA -1.662 56.425 58.100 -0.022 0.000 1.063 10 Y CB 0.534 38.987 38.460 -0.012 0.000 1.294 10 Y HN 0.602 nan 8.280 nan 0.000 0.466 11 N N 0.473 119.248 118.700 0.124 0.000 2.669 11 N HA -0.180 4.557 4.740 -0.004 0.000 0.266 11 N C -1.646 173.842 175.510 -0.036 0.000 1.024 11 N CA 0.733 53.803 53.050 0.035 0.000 0.766 11 N CB -1.064 37.444 38.487 0.036 0.000 0.898 11 N HN 0.656 nan 8.380 nan 0.000 0.548 12 L N 0.550 121.750 121.223 -0.038 0.000 2.325 12 L HA 0.277 4.614 4.340 -0.004 0.000 0.284 12 L C 0.958 177.765 176.870 -0.104 0.000 1.089 12 L CA 0.497 55.279 54.840 -0.096 0.000 0.836 12 L CB 0.998 42.956 42.059 -0.167 0.000 1.184 12 L HN 0.072 nan 8.230 nan 0.000 0.444 13 T N 1.207 115.672 114.554 -0.148 0.000 2.908 13 T HA 0.491 4.839 4.350 -0.004 0.000 0.290 13 T C -1.100 173.464 174.700 -0.226 0.000 1.034 13 T CA -0.439 61.610 62.100 -0.084 0.000 1.010 13 T CB 0.964 69.814 68.868 -0.030 0.000 1.068 13 T HN 0.268 nan 8.240 nan 0.000 0.481 14 W N 2.559 123.783 121.300 -0.127 0.000 2.329 14 W HA 0.468 5.125 4.660 -0.004 0.000 0.312 14 W C 0.195 176.599 176.519 -0.191 0.000 1.054 14 W CA -0.909 56.269 57.345 -0.278 0.000 1.245 14 W CB 0.839 29.914 29.460 -0.642 0.000 1.255 14 W HN 0.110 nan 8.180 nan 0.000 0.436 15 K N 3.005 123.411 120.400 0.010 0.000 2.296 15 K HA 0.309 4.627 4.320 -0.004 0.000 0.257 15 K C -0.441 176.181 176.600 0.036 0.000 1.088 15 K CA -0.357 55.941 56.287 0.018 0.000 0.980 15 K CB 1.544 34.032 32.500 -0.022 0.000 1.430 15 K HN 0.293 nan 8.250 nan 0.000 0.441 16 S N 1.842 117.590 115.700 0.080 0.000 2.596 16 S HA 0.454 4.922 4.470 -0.004 0.000 0.318 16 S C -0.851 173.791 174.600 0.069 0.000 1.097 16 S CA -0.338 57.933 58.200 0.118 0.000 1.080 16 S CB 0.719 64.095 63.200 0.293 0.000 0.991 16 S HN 0.374 nan 8.310 nan 0.000 0.471 17 T N 5.113 119.690 114.554 0.038 0.000 2.881 17 T HA 0.413 4.760 4.350 -0.004 0.000 0.291 17 T C -0.047 174.654 174.700 0.001 0.000 0.990 17 T CA -0.547 61.552 62.100 -0.001 0.000 0.976 17 T CB 0.927 69.798 68.868 0.005 0.000 0.970 17 T HN 0.726 nan 8.240 nan 0.000 0.438 18 N N 1.556 120.220 118.700 -0.059 0.000 2.782 18 N HA -0.197 4.540 4.740 -0.004 0.000 0.251 18 N C 0.096 175.717 175.510 0.185 0.000 1.101 18 N CA 0.920 53.986 53.050 0.027 0.000 0.764 18 N CB -1.389 37.154 38.487 0.094 0.000 1.122 18 N HN 0.786 nan 8.380 nan 0.000 0.561 19 F N -4.002 116.033 119.950 0.143 0.000 2.544 19 F HA -0.281 4.244 4.527 -0.004 0.000 0.389 19 F C 0.879 176.759 175.800 0.133 0.000 0.588 19 F CA 1.026 59.116 58.000 0.149 0.000 1.461 19 F CB -1.339 37.738 39.000 0.129 0.000 1.995 19 F HN 0.049 nan 8.300 nan 0.000 0.282 20 K N 1.985 122.522 120.400 0.229 0.000 2.363 20 K HA 0.473 4.790 4.320 -0.004 0.000 0.289 20 K C -0.385 176.295 176.600 0.134 0.000 1.063 20 K CA 0.602 56.982 56.287 0.155 0.000 0.967 20 K CB 0.523 33.081 32.500 0.096 0.000 0.987 20 K HN 0.132 nan 8.250 nan 0.000 0.473 21 T N 6.150 120.787 114.554 0.137 0.000 2.906 21 T HA 0.441 4.789 4.350 -0.004 0.000 0.302 21 T C -0.590 174.149 174.700 0.066 0.000 1.002 21 T CA -0.714 61.462 62.100 0.126 0.000 0.988 21 T CB 0.322 69.318 68.868 0.214 0.000 0.972 21 T HN 0.344 nan 8.240 nan 0.000 0.447 22 I N 3.810 124.386 120.570 0.010 0.000 2.433 22 I HA 0.444 4.612 4.170 -0.004 0.000 0.292 22 I C -0.484 175.551 176.117 -0.137 0.000 1.001 22 I CA -1.067 60.204 61.300 -0.049 0.000 1.119 22 I CB 1.846 39.812 38.000 -0.058 0.000 1.289 22 I HN 0.459 nan 8.210 nan 0.000 0.438 23 L N 6.735 127.836 121.223 -0.203 0.000 2.275 23 L HA 0.429 4.766 4.340 -0.004 0.000 0.288 23 L C -0.057 176.733 176.870 -0.133 0.000 1.046 23 L CA 0.301 54.930 54.840 -0.351 0.000 0.805 23 L CB 0.756 42.464 42.059 -0.586 0.000 1.193 23 L HN 0.560 nan 8.230 nan 0.000 0.426 24 E N 3.863 123.961 120.200 -0.170 0.000 2.232 24 E HA 0.638 4.986 4.350 -0.004 0.000 0.264 24 E C -1.504 175.077 176.600 -0.033 0.000 0.973 24 E CA -0.403 55.864 56.400 -0.220 0.000 0.849 24 E CB 1.514 31.067 29.700 -0.246 0.000 1.198 24 E HN 0.691 nan 8.360 nan 0.000 0.407 25 W N -0.463 120.635 121.300 -0.335 0.000 2.874 25 W HA 0.567 5.224 4.660 -0.005 0.000 0.403 25 W C -1.359 174.911 176.519 -0.415 0.000 1.144 25 W CA -0.697 56.416 57.345 -0.387 0.000 1.175 25 W CB 0.723 29.913 29.460 -0.451 0.000 1.483 25 W HN 0.293 nan 8.180 nan 0.000 0.591 26 E N 0.788 120.816 120.200 -0.287 0.000 2.392 26 E HA 0.541 4.888 4.350 -0.004 0.000 0.269 26 E C -2.613 173.742 176.600 -0.409 0.000 0.924 26 E CA -2.170 53.946 56.400 -0.474 0.000 0.784 26 E CB 3.090 32.360 29.700 -0.717 0.000 1.292 26 E HN 0.093 nan 8.360 nan 0.000 0.447 27 P HA 0.175 nan 4.420 nan 0.000 0.283 27 P C -1.133 176.225 177.300 0.097 0.000 1.271 27 P CA -0.747 62.364 63.100 0.018 0.000 0.841 27 P CB 0.695 32.525 31.700 0.216 0.000 1.122 28 K N 1.810 122.235 120.400 0.042 0.000 2.472 28 K HA 0.117 4.434 4.320 -0.004 0.000 0.280 28 K C -1.778 174.908 176.600 0.142 0.000 1.028 28 K CA -0.919 55.410 56.287 0.070 0.000 1.045 28 K CB -0.712 31.798 32.500 0.017 0.000 0.902 28 K HN 0.429 nan 8.250 nan 0.000 0.478 29 P HA 0.041 nan 4.420 nan 0.000 0.276 29 P C -0.428 176.898 177.300 0.044 0.000 1.253 29 P CA -0.260 62.897 63.100 0.095 0.000 0.766 29 P CB 0.626 32.321 31.700 -0.009 0.000 0.845 30 V N 5.339 125.278 119.914 0.040 0.000 2.322 30 V HA 0.056 4.174 4.120 -0.004 0.000 0.258 30 V C 0.639 176.738 176.094 0.010 0.000 1.074 30 V CA -0.225 62.092 62.300 0.028 0.000 0.909 30 V CB -0.787 31.058 31.823 0.037 0.000 1.090 30 V HN 0.601 nan 8.190 nan 0.000 0.486 31 N N 2.843 121.546 118.700 0.004 0.000 2.693 31 N HA -0.223 4.515 4.740 -0.004 0.000 0.249 31 N C 0.206 175.709 175.510 -0.012 0.000 1.119 31 N CA 1.539 54.589 53.050 -0.001 0.000 0.717 31 N CB -0.843 37.647 38.487 0.005 0.000 1.071 31 N HN 1.007 nan 8.380 nan 0.000 0.555 32 Q N -1.955 117.817 119.800 -0.047 0.000 2.458 32 Q HA 0.776 5.113 4.340 -0.004 0.000 0.282 32 Q C -0.109 175.801 176.000 -0.150 0.000 1.106 32 Q CA -1.045 54.708 55.803 -0.084 0.000 0.814 32 Q CB 2.333 30.994 28.738 -0.127 0.000 1.425 32 Q HN 0.034 nan 8.270 nan 0.000 0.437 33 V N -2.085 117.779 119.914 -0.083 0.000 3.158 33 V HA 0.688 4.805 4.120 -0.004 0.000 0.315 33 V C -1.388 174.669 176.094 -0.061 0.000 1.148 33 V CA -0.847 61.437 62.300 -0.026 0.000 1.042 33 V CB 1.448 33.410 31.823 0.230 0.000 1.101 33 V HN 0.832 nan 8.190 nan 0.000 0.448 34 Y N -1.174 119.362 120.300 0.393 0.000 2.512 34 Y HA 0.799 5.346 4.550 -0.004 0.000 0.348 34 Y C 0.212 176.297 175.900 0.309 0.000 0.990 34 Y CA -0.633 57.652 58.100 0.308 0.000 1.033 34 Y CB 2.582 41.256 38.460 0.357 0.000 1.259 34 Y HN 0.833 nan 8.280 nan 0.000 0.461 35 T N 1.805 116.623 114.554 0.440 0.000 2.893 35 T HA 0.684 5.031 4.350 -0.004 0.000 0.291 35 T C -1.028 173.724 174.700 0.088 0.000 1.028 35 T CA -0.761 61.446 62.100 0.179 0.000 0.995 35 T CB 1.825 70.788 68.868 0.160 0.000 1.051 35 T HN 0.287 nan 8.240 nan 0.000 0.470 36 V N 2.387 122.255 119.914 -0.077 0.000 2.581 36 V HA 0.482 4.600 4.120 -0.004 0.000 0.303 36 V C -0.277 175.807 176.094 -0.018 0.000 1.041 36 V CA -0.828 61.382 62.300 -0.150 0.000 0.907 36 V CB 1.738 33.448 31.823 -0.188 0.000 0.994 36 V HN 0.805 nan 8.190 nan 0.000 0.442 37 Q N 3.084 122.916 119.800 0.054 0.000 2.345 37 Q HA 0.707 5.044 4.340 -0.004 0.000 0.268 37 Q C -1.142 175.052 176.000 0.322 0.000 1.054 37 Q CA -0.673 55.259 55.803 0.216 0.000 0.835 37 Q CB 3.340 32.266 28.738 0.314 0.000 1.339 37 Q HN 0.719 nan 8.270 nan 0.000 0.447 38 I N 0.933 121.744 120.570 0.402 0.000 2.569 38 I HA 0.454 4.622 4.170 -0.004 0.000 0.290 38 I C -1.127 175.166 176.117 0.294 0.000 1.088 38 I CA -0.271 61.267 61.300 0.397 0.000 1.047 38 I CB 1.761 39.933 38.000 0.286 0.000 1.237 38 I HN 0.801 nan 8.210 nan 0.000 0.421 39 S N 3.374 119.105 115.700 0.052 0.000 2.632 39 S HA 0.706 5.173 4.470 -0.004 0.000 0.289 39 S C -0.172 174.359 174.600 -0.115 0.000 1.115 39 S CA -0.396 57.640 58.200 -0.273 0.000 0.889 39 S CB 1.688 64.219 63.200 -1.115 0.000 1.116 39 S HN 0.745 nan 8.310 nan 0.000 0.486 40 T N -2.123 112.307 114.554 -0.207 0.000 2.814 40 T HA 0.638 4.985 4.350 -0.004 0.000 0.284 40 T C 1.448 175.965 174.700 -0.306 0.000 0.998 40 T CA -0.003 61.900 62.100 -0.328 0.000 0.935 40 T CB 0.106 68.751 68.868 -0.372 0.000 1.167 40 T HN 1.005 nan 8.240 nan 0.000 0.545 41 K N -0.003 120.249 120.400 -0.246 0.000 2.228 41 K HA 0.094 4.411 4.320 -0.004 0.000 0.202 41 K C 2.354 178.851 176.600 -0.171 0.000 1.051 41 K CA 1.520 57.697 56.287 -0.184 0.000 0.960 41 K CB -0.978 31.448 32.500 -0.123 0.000 0.743 41 K HN 0.834 nan 8.250 nan 0.000 0.458 42 S N -1.359 114.239 115.700 -0.170 0.000 2.523 42 S HA 0.329 4.796 4.470 -0.004 0.000 0.217 42 S C 1.271 175.781 174.600 -0.150 0.000 0.996 42 S CA 0.104 58.225 58.200 -0.133 0.000 0.921 42 S CB 0.222 63.359 63.200 -0.104 0.000 0.829 42 S HN 0.628 nan 8.310 nan 0.000 0.495 43 G N 1.057 109.733 108.800 -0.206 0.000 2.547 43 G HA2 0.488 4.445 3.960 -0.004 0.000 0.291 43 G HA3 0.488 4.445 3.960 -0.004 0.000 0.291 43 G C -0.969 173.778 174.900 -0.254 0.000 1.211 43 G CA -0.588 44.401 45.100 -0.186 0.000 0.950 43 G HN 0.215 nan 8.290 nan 0.000 0.504 44 D N -0.675 119.632 120.400 -0.155 0.000 2.329 44 D HA 0.148 4.786 4.640 -0.004 0.000 0.246 44 D C -0.196 176.011 176.300 -0.154 0.000 1.111 44 D CA 0.122 54.050 54.000 -0.120 0.000 0.941 44 D CB 0.849 41.660 40.800 0.019 0.000 1.169 44 D HN 0.356 nan 8.370 nan 0.000 0.441 45 W N 0.954 122.293 121.300 0.063 0.000 2.210 45 W HA 0.154 4.812 4.660 -0.003 0.000 0.330 45 W C 1.114 177.683 176.519 0.082 0.000 1.334 45 W CA -0.256 57.137 57.345 0.080 0.000 1.227 45 W CB 0.409 29.916 29.460 0.079 0.000 1.178 45 W HN 0.049 nan 8.180 nan 0.000 0.560 46 K N 2.583 123.182 120.400 0.332 0.000 2.545 46 K HA 0.401 4.718 4.320 -0.004 0.000 0.252 46 K C -0.554 176.165 176.600 0.197 0.000 0.948 46 K CA -0.500 55.924 56.287 0.228 0.000 0.827 46 K CB 1.037 33.637 32.500 0.167 0.000 1.128 46 K HN 0.398 nan 8.250 nan 0.000 0.429 47 S N 3.433 119.235 115.700 0.169 0.000 2.572 47 S HA 0.307 4.774 4.470 -0.004 0.000 0.279 47 S C -0.624 173.832 174.600 -0.239 0.000 1.341 47 S CA -0.385 57.827 58.200 0.020 0.000 1.043 47 S CB 0.588 63.867 63.200 0.131 0.000 0.887 47 S HN 0.526 nan 8.310 nan 0.000 0.516 48 K N -0.222 119.826 120.400 -0.587 0.000 2.556 48 K HA 0.361 4.679 4.320 -0.004 0.000 0.274 48 K C -0.866 175.286 176.600 -0.748 0.000 0.966 48 K CA -0.762 55.138 56.287 -0.645 0.000 0.865 48 K CB 1.316 33.693 32.500 -0.205 0.000 1.444 48 K HN 0.782 nan 8.250 nan 0.000 0.433 49 c N 1.182 119.469 118.600 -0.522 0.000 4.354 49 c HA -0.147 4.421 4.570 -0.004 0.000 0.307 49 c C 0.147 174.126 174.090 -0.184 0.000 1.318 49 c CA -0.267 55.953 56.329 -0.182 0.000 2.060 49 c CB -2.934 39.578 42.510 0.004 0.000 1.283 49 c HN 0.602 nan 8.230 nan 0.000 0.723 50 F N 0.085 120.023 119.950 -0.021 0.000 2.571 50 F HA 0.370 4.894 4.527 -0.005 0.000 0.384 50 F C 1.244 176.984 175.800 -0.100 0.000 1.058 50 F CA 0.532 58.402 58.000 -0.216 0.000 1.200 50 F CB -0.091 38.795 39.000 -0.190 0.000 1.077 50 F HN 0.494 nan 8.300 nan 0.000 0.558 51 Y N 0.295 120.752 120.300 0.263 0.000 3.152 51 Y HA -0.313 4.234 4.550 -0.004 0.000 0.212 51 Y C 1.028 177.044 175.900 0.193 0.000 1.198 51 Y CA 0.533 58.753 58.100 0.200 0.000 1.220 51 Y CB -2.470 36.042 38.460 0.086 0.000 1.326 51 Y HN 0.667 nan 8.280 nan 0.000 0.562 52 T N -0.371 114.370 114.554 0.313 0.000 2.813 52 T HA 0.357 4.704 4.350 -0.004 0.000 0.297 52 T C 1.322 176.195 174.700 0.289 0.000 1.036 52 T CA 0.355 62.618 62.100 0.271 0.000 1.044 52 T CB 0.839 69.859 68.868 0.254 0.000 0.993 52 T HN 0.464 nan 8.240 nan 0.000 0.535 53 T N -0.228 114.452 114.554 0.210 0.000 3.044 53 T HA 0.264 4.611 4.350 -0.004 0.000 0.260 53 T C 0.165 174.972 174.700 0.177 0.000 1.019 53 T CA -0.538 61.670 62.100 0.180 0.000 0.921 53 T CB 0.032 68.957 68.868 0.095 0.000 1.053 53 T HN 0.486 nan 8.240 nan 0.000 0.533 54 D N 3.232 123.711 120.400 0.132 0.000 2.362 54 D HA 0.208 4.845 4.640 -0.004 0.000 0.238 54 D C 1.198 177.372 176.300 -0.210 0.000 1.212 54 D CA 0.589 54.569 54.000 -0.034 0.000 0.902 54 D CB 0.994 41.748 40.800 -0.076 0.000 1.180 54 D HN 0.399 nan 8.370 nan 0.000 0.445 55 T N -2.895 111.298 114.554 -0.601 0.000 3.228 55 T HA 0.214 4.562 4.350 -0.004 0.000 0.278 55 T C 0.299 174.055 174.700 -1.574 0.000 1.014 55 T CA -0.604 60.653 62.100 -1.406 0.000 0.904 55 T CB -0.176 68.140 68.868 -0.920 0.000 1.110 55 T HN 0.527 nan 8.240 nan 0.000 0.541 56 E N -0.309 119.281 120.200 -1.016 0.000 2.393 56 E HA 0.701 5.048 4.350 -0.004 0.000 0.265 56 E C -1.623 174.802 176.600 -0.292 0.000 0.941 56 E CA -1.312 54.689 56.400 -0.666 0.000 0.801 56 E CB 2.015 31.507 29.700 -0.346 0.000 1.313 56 E HN 0.113 nan 8.360 nan 0.000 0.435 57 c N 1.581 120.149 118.600 -0.054 0.000 2.947 57 c HA 0.289 4.856 4.570 -0.004 0.000 0.401 57 c C -1.581 172.511 174.090 0.002 0.000 1.019 57 c CA -0.592 55.767 56.329 0.050 0.000 1.230 57 c CB 0.743 43.361 42.510 0.180 0.000 1.644 57 c HN 0.888 nan 8.230 nan 0.000 0.523 58 D N 3.269 123.672 120.400 0.005 0.000 2.351 58 D HA 0.436 5.073 4.640 -0.004 0.000 0.251 58 D C 0.316 176.634 176.300 0.029 0.000 1.137 58 D CA 0.155 54.165 54.000 0.016 0.000 0.879 58 D CB 0.779 41.595 40.800 0.028 0.000 1.181 58 D HN 0.615 nan 8.370 nan 0.000 0.448 59 L N 2.984 124.234 121.223 0.044 0.000 3.229 59 L HA 0.123 4.461 4.340 -0.004 0.000 0.286 59 L C 1.790 178.698 176.870 0.064 0.000 1.239 59 L CA -0.149 54.725 54.840 0.056 0.000 1.035 59 L CB 0.447 42.554 42.059 0.080 0.000 1.408 59 L HN 0.392 nan 8.230 nan 0.000 0.593 60 T N -0.726 113.877 114.554 0.081 0.000 2.652 60 T HA -0.186 4.161 4.350 -0.004 0.000 0.267 60 T C 1.290 176.035 174.700 0.076 0.000 1.039 60 T CA 1.768 63.931 62.100 0.104 0.000 1.153 60 T CB -0.098 68.843 68.868 0.121 0.000 0.863 60 T HN 0.255 nan 8.240 nan 0.000 0.428 61 D N 0.759 121.201 120.400 0.070 0.000 2.221 61 D HA -0.085 4.552 4.640 -0.004 0.000 0.204 61 D C 2.255 178.579 176.300 0.041 0.000 0.982 61 D CA 0.833 54.869 54.000 0.059 0.000 0.857 61 D CB -0.140 40.698 40.800 0.062 0.000 0.934 61 D HN 0.380 nan 8.370 nan 0.000 0.475 62 E N 0.161 120.378 120.200 0.028 0.000 2.086 62 E HA -0.042 4.306 4.350 -0.004 0.000 0.190 62 E C 2.367 178.911 176.600 -0.094 0.000 0.975 62 E CA 0.271 56.678 56.400 0.011 0.000 0.813 62 E CB -0.310 29.410 29.700 0.033 0.000 0.768 62 E HN 0.490 nan 8.360 nan 0.000 0.457 63 I N -0.800 119.641 120.570 -0.216 0.000 2.617 63 I HA -0.089 4.078 4.170 -0.004 0.000 0.256 63 I C 2.047 178.102 176.117 -0.104 0.000 1.167 63 I CA 0.600 61.593 61.300 -0.511 0.000 1.469 63 I CB -0.548 37.205 38.000 -0.412 0.000 1.098 63 I HN -0.063 nan 8.210 nan 0.000 0.436 64 V N -1.491 118.418 119.914 -0.007 0.000 3.461 64 V HA 0.116 4.233 4.120 -0.004 0.000 0.267 64 V C 2.110 178.194 176.094 -0.016 0.000 1.186 64 V CA 0.766 63.058 62.300 -0.014 0.000 1.154 64 V CB -1.334 30.487 31.823 -0.004 0.000 0.802 64 V HN 0.371 nan 8.190 nan 0.000 0.474 65 K N 0.743 121.160 120.400 0.029 0.000 2.360 65 K HA -0.043 4.274 4.320 -0.004 0.000 0.201 65 K C 0.288 176.917 176.600 0.049 0.000 1.046 65 K CA 1.288 57.599 56.287 0.040 0.000 0.945 65 K CB -0.001 32.539 32.500 0.068 0.000 0.750 65 K HN 0.575 nan 8.250 nan 0.000 0.464 66 D N -0.800 119.661 120.400 0.102 0.000 2.251 66 D HA -0.036 4.601 4.640 -0.004 0.000 0.210 66 D C 0.506 176.892 176.300 0.143 0.000 1.304 66 D CA -0.164 53.878 54.000 0.069 0.000 0.912 66 D CB 1.060 41.891 40.800 0.051 0.000 1.553 66 D HN -0.125 nan 8.370 nan 0.000 0.526 67 V N 2.012 121.939 119.914 0.021 0.000 2.759 67 V HA -0.000 4.117 4.120 -0.004 0.000 0.256 67 V C 1.585 177.776 176.094 0.161 0.000 1.080 67 V CA 1.056 63.419 62.300 0.106 0.000 1.101 67 V CB -0.348 31.439 31.823 -0.062 0.000 0.698 67 V HN 0.323 nan 8.190 nan 0.000 0.477 68 K N -0.220 120.180 120.400 -0.001 0.000 2.426 68 K HA 0.166 4.483 4.320 -0.004 0.000 0.193 68 K C 0.865 177.414 176.600 -0.084 0.000 1.028 68 K CA -0.052 56.189 56.287 -0.076 0.000 1.047 68 K CB 0.090 32.446 32.500 -0.240 0.000 0.821 68 K HN 0.519 nan 8.250 nan 0.000 0.513 69 Q N 0.873 120.610 119.800 -0.105 0.000 2.317 69 Q HA 0.121 4.458 4.340 -0.004 0.000 0.229 69 Q C -0.284 175.502 176.000 -0.357 0.000 0.984 69 Q CA 0.465 56.092 55.803 -0.292 0.000 0.911 69 Q CB 1.338 29.778 28.738 -0.497 0.000 1.217 69 Q HN -0.053 nan 8.270 nan 0.000 0.501 70 T N 2.296 116.615 114.554 -0.391 0.000 2.749 70 T HA 0.429 4.776 4.350 -0.004 0.000 0.287 70 T C -0.800 173.671 174.700 -0.382 0.000 0.970 70 T CA -0.259 61.674 62.100 -0.278 0.000 0.980 70 T CB 0.041 68.814 68.868 -0.159 0.000 0.924 70 T HN 0.215 nan 8.240 nan 0.000 0.456 71 Y N 2.364 122.641 120.300 -0.038 0.000 2.387 71 Y HA 0.576 5.123 4.550 -0.004 0.000 0.336 71 Y C 0.065 176.042 175.900 0.128 0.000 1.067 71 Y CA -1.274 56.857 58.100 0.050 0.000 1.114 71 Y CB 1.127 39.664 38.460 0.130 0.000 1.208 71 Y HN 0.284 nan 8.280 nan 0.000 0.458 72 L N 2.761 124.187 121.223 0.338 0.000 2.342 72 L HA 0.884 5.222 4.340 -0.004 0.000 0.271 72 L C -0.863 176.350 176.870 0.572 0.000 1.008 72 L CA -0.581 54.527 54.840 0.445 0.000 0.818 72 L CB 1.474 43.732 42.059 0.331 0.000 1.296 72 L HN 0.798 nan 8.230 nan 0.000 0.427 73 A N 5.361 128.513 122.820 0.552 0.000 2.454 73 A HA 0.915 5.232 4.320 -0.004 0.000 0.302 73 A C -0.962 176.684 177.584 0.103 0.000 1.079 73 A CA -0.704 51.521 52.037 0.314 0.000 0.731 73 A CB 1.809 20.834 19.000 0.042 0.000 1.299 73 A HN 0.800 nan 8.150 nan 0.000 0.413 74 R N -0.133 120.312 120.500 -0.092 0.000 2.774 74 R HA 0.789 5.126 4.340 -0.004 0.000 0.272 74 R C -2.148 173.780 176.300 -0.621 0.000 1.000 74 R CA -0.754 55.132 56.100 -0.357 0.000 0.906 74 R CB 1.749 31.808 30.300 -0.403 0.000 1.227 74 R HN 0.373 nan 8.270 nan 0.000 0.468 75 V N 2.874 122.334 119.914 -0.756 0.000 2.409 75 V HA 0.416 4.534 4.120 -0.004 0.000 0.290 75 V C -0.939 174.738 176.094 -0.695 0.000 1.017 75 V CA -0.578 61.223 62.300 -0.831 0.000 0.841 75 V CB 0.932 32.005 31.823 -1.251 0.000 1.003 75 V HN 0.569 nan 8.190 nan 0.000 0.426 76 F N 1.735 121.543 119.950 -0.236 0.000 2.380 76 F HA 0.636 5.161 4.527 -0.005 0.000 0.321 76 F C 0.934 176.531 175.800 -0.337 0.000 1.103 76 F CA -0.343 57.497 58.000 -0.267 0.000 1.067 76 F CB 1.370 40.155 39.000 -0.358 0.000 1.265 76 F HN 0.312 nan 8.300 nan 0.000 0.517 77 S N 0.449 115.961 115.700 -0.314 0.000 2.594 77 S HA 0.613 5.080 4.470 -0.004 0.000 0.296 77 S C -1.673 172.658 174.600 -0.449 0.000 1.124 77 S CA -0.625 57.410 58.200 -0.275 0.000 1.011 77 S CB 0.602 63.778 63.200 -0.040 0.000 1.016 77 S HN 0.388 nan 8.310 nan 0.000 0.485 78 Y N 1.601 121.942 120.300 0.068 0.000 2.462 78 Y HA 0.492 5.039 4.550 -0.005 0.000 0.346 78 Y C -2.628 173.273 175.900 0.000 0.000 0.976 78 Y CA -2.719 55.418 58.100 0.061 0.000 1.044 78 Y CB 0.867 39.393 38.460 0.110 0.000 1.230 78 Y HN 0.397 nan 8.280 nan 0.000 0.455 79 P HA 0.093 nan 4.420 nan 0.000 0.268 79 P C -0.616 176.722 177.300 0.062 0.000 1.205 79 P CA -0.242 62.900 63.100 0.071 0.000 0.771 79 P CB 0.590 32.322 31.700 0.053 0.000 0.858 80 A N 3.246 126.082 122.820 0.026 0.000 2.594 80 A HA 0.382 4.699 4.320 -0.004 0.000 0.291 80 A C 1.448 179.014 177.584 -0.029 0.000 1.374 80 A CA 0.883 52.922 52.037 0.002 0.000 1.025 80 A CB -1.906 17.094 19.000 -0.001 0.000 1.072 80 A HN 0.840 nan 8.150 nan 0.000 0.555 81 G N 1.964 110.721 108.800 -0.072 0.000 2.205 81 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.180 81 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.180 81 G C -0.095 174.737 174.900 -0.114 0.000 1.004 81 G CA -0.154 44.875 45.100 -0.118 0.000 0.670 81 G HN 0.708 nan 8.290 nan 0.000 0.496 82 N N 0.659 119.314 118.700 -0.074 0.000 2.518 82 N HA 0.426 5.163 4.740 -0.004 0.000 0.283 82 N C 0.305 175.722 175.510 -0.156 0.000 1.119 82 N CA -0.014 52.988 53.050 -0.079 0.000 0.983 82 N CB 2.174 40.665 38.487 0.006 0.000 1.139 82 N HN 0.164 nan 8.380 nan 0.000 0.465 83 V N 0.721 120.470 119.914 -0.276 0.000 2.356 83 V HA 0.255 4.372 4.120 -0.004 0.000 0.258 83 V C 0.224 176.310 176.094 -0.014 0.000 1.065 83 V CA -0.193 62.027 62.300 -0.134 0.000 0.935 83 V CB -0.821 30.861 31.823 -0.234 0.000 1.061 83 V HN 0.858 nan 8.190 nan 0.000 0.484 84 E N 3.512 123.752 120.200 0.066 0.000 2.451 84 E HA 0.559 4.907 4.350 -0.004 0.000 0.295 84 E C -0.764 175.899 176.600 0.106 0.000 0.966 84 E CA -0.300 56.160 56.400 0.099 0.000 0.808 84 E CB 1.671 31.397 29.700 0.044 0.000 1.242 84 E HN 1.012 nan 8.360 nan 0.000 0.412 85 S N 1.863 117.637 115.700 0.124 0.000 2.773 85 S HA 0.185 4.652 4.470 -0.004 0.000 0.857 85 S C -0.343 174.296 174.600 0.066 0.000 0.844 85 S CA 0.942 59.195 58.200 0.088 0.000 1.519 85 S CB -0.646 62.592 63.200 0.063 0.000 1.092 85 S HN 2.047 nan 8.310 nan 0.000 0.219 86 T N 2.922 117.514 114.554 0.063 0.000 2.605 86 T HA 0.432 4.780 4.350 -0.004 0.000 0.146 86 T C 0.011 174.737 174.700 0.043 0.000 2.571 86 T CA 0.581 62.710 62.100 0.049 0.000 1.029 86 T CB -1.135 67.756 68.868 0.038 0.000 2.562 86 T HN 2.619 nan 8.240 nan 0.000 0.256 87 G N 1.140 109.960 108.800 0.032 0.000 4.341 87 G HA2 0.459 4.416 3.960 -0.004 0.000 0.252 87 G HA3 0.459 4.416 3.960 -0.004 0.000 0.252 87 G C 0.109 175.022 174.900 0.022 0.000 2.181 87 G CA 0.764 45.882 45.100 0.030 0.000 0.602 87 G HN 1.363 nan 8.290 nan 0.000 0.346 88 S N 0.498 116.210 115.700 0.020 0.000 3.359 88 S HA 0.061 4.528 4.470 -0.004 0.000 0.134 88 S C 1.507 176.127 174.600 0.033 0.000 0.289 88 S CA 1.673 59.887 58.200 0.023 0.000 1.401 88 S CB -0.705 62.505 63.200 0.017 0.000 0.658 88 S HN 2.311 nan 8.310 nan 0.000 0.208 89 A N -1.792 121.049 122.820 0.034 0.000 4.943 89 A HA 0.424 4.742 4.320 -0.004 0.000 0.134 89 A C 0.985 178.593 177.584 0.041 0.000 1.200 89 A CA 0.242 52.300 52.037 0.035 0.000 1.061 89 A CB -1.677 17.345 19.000 0.036 0.000 0.766 89 A HN 2.270 nan 8.150 nan 0.000 0.555 90 G N -1.214 107.610 108.800 0.039 0.000 2.548 90 G HA2 0.456 4.414 3.960 -0.004 0.000 0.208 90 G HA3 0.456 4.414 3.960 -0.004 0.000 0.208 90 G C -0.033 174.898 174.900 0.053 0.000 1.308 90 G CA 0.749 45.873 45.100 0.040 0.000 0.924 90 G HN 2.273 nan 8.290 nan 0.000 0.540 91 E N -0.794 119.435 120.200 0.049 0.000 7.535 91 E HA -0.099 4.248 4.350 -0.004 0.000 0.448 91 E C -2.584 174.079 176.600 0.105 0.000 0.360 91 E CA 0.884 57.323 56.400 0.064 0.000 0.661 91 E CB -0.103 29.647 29.700 0.084 0.000 0.961 91 E HN 0.528 nan 8.360 nan 0.000 0.270 92 P HA 0.081 nan 4.420 nan 0.000 0.275 92 P C -0.590 176.859 177.300 0.248 0.000 1.228 92 P CA -0.665 62.530 63.100 0.158 0.000 0.786 92 P CB 0.514 32.307 31.700 0.155 0.000 0.927 93 L N 4.581 125.887 121.223 0.139 0.000 2.490 93 L HA 0.174 4.511 4.340 -0.004 0.000 0.274 93 L C -0.402 176.564 176.870 0.160 0.000 1.201 93 L CA 0.489 55.396 54.840 0.112 0.000 0.869 93 L CB -1.111 40.955 42.059 0.012 0.000 1.123 93 L HN 0.388 nan 8.230 nan 0.000 0.484 94 Y N 2.039 122.260 120.300 -0.132 0.000 2.689 94 Y HA 0.859 5.406 4.550 -0.004 0.000 0.333 94 Y C -1.051 174.676 175.900 -0.289 0.000 1.190 94 Y CA -1.457 56.432 58.100 -0.352 0.000 1.063 94 Y CB 1.169 39.199 38.460 -0.716 0.000 1.294 94 Y HN 0.559 nan 8.280 nan 0.000 0.466 95 E N 0.739 120.701 120.200 -0.397 0.000 2.390 95 E HA 0.440 4.787 4.350 -0.004 0.000 0.277 95 E C -2.048 174.401 176.600 -0.252 0.000 0.939 95 E CA -0.776 55.402 56.400 -0.369 0.000 0.769 95 E CB 1.575 31.127 29.700 -0.247 0.000 1.251 95 E HN 0.682 nan 8.360 nan 0.000 0.450 96 N N 0.705 119.314 118.700 -0.152 0.000 2.456 96 N HA 0.299 5.037 4.740 -0.004 0.000 0.288 96 N C -0.628 174.872 175.510 -0.016 0.000 1.059 96 N CA -0.296 52.732 53.050 -0.037 0.000 0.946 96 N CB 1.662 40.178 38.487 0.047 0.000 1.150 96 N HN 0.540 nan 8.380 nan 0.000 0.479 97 S N 1.984 117.701 115.700 0.029 0.000 2.624 97 S HA 0.476 4.943 4.470 -0.004 0.000 0.263 97 S C -2.420 172.350 174.600 0.283 0.000 1.287 97 S CA -0.847 57.415 58.200 0.104 0.000 0.990 97 S CB 0.506 63.714 63.200 0.015 0.000 0.950 97 S HN 0.246 nan 8.310 nan 0.000 0.561 98 P HA 0.218 nan 4.420 nan 0.000 0.272 98 P C -0.333 177.229 177.300 0.436 0.000 1.230 98 P CA -0.340 62.983 63.100 0.371 0.000 0.788 98 P CB 0.178 32.091 31.700 0.355 0.000 0.949 99 E N 0.273 120.617 120.200 0.240 0.000 2.458 99 E HA 0.134 4.481 4.350 -0.004 0.000 0.264 99 E C -0.808 175.796 176.600 0.006 0.000 1.097 99 E CA 0.740 57.225 56.400 0.142 0.000 0.973 99 E CB 0.102 29.844 29.700 0.070 0.000 0.963 99 E HN 0.321 nan 8.360 nan 0.000 0.451 100 F N 0.836 120.564 119.950 -0.369 0.000 2.689 100 F HA 0.189 4.714 4.527 -0.004 0.000 0.332 100 F C -1.220 174.409 175.800 -0.285 0.000 1.209 100 F CA -0.411 57.206 58.000 -0.638 0.000 1.028 100 F CB 1.583 39.525 39.000 -1.764 0.000 1.291 100 F HN 0.146 nan 8.300 nan 0.000 0.500 101 T N 8.545 122.659 114.554 -0.732 0.000 2.947 101 T HA 0.244 4.592 4.350 -0.004 0.000 0.337 101 T C -2.037 172.300 174.700 -0.606 0.000 1.139 101 T CA -1.255 60.580 62.100 -0.442 0.000 0.992 101 T CB 1.296 70.036 68.868 -0.214 0.000 1.043 101 T HN 0.320 nan 8.240 nan 0.000 0.498 102 P HA -0.212 nan 4.420 nan 0.000 0.217 102 P C 1.164 178.498 177.300 0.057 0.000 1.162 102 P CA 1.071 64.042 63.100 -0.215 0.000 0.901 102 P CB 0.026 31.920 31.700 0.323 0.000 0.793 103 Y N -0.092 120.289 120.300 0.136 0.000 2.151 103 Y HA -0.198 4.350 4.550 -0.003 0.000 0.284 103 Y C 2.097 178.090 175.900 0.155 0.000 1.166 103 Y CA 1.609 59.843 58.100 0.223 0.000 1.163 103 Y CB -0.912 37.605 38.460 0.096 0.000 0.974 103 Y HN -0.166 nan 8.280 nan 0.000 0.511 104 L N -0.866 120.382 121.223 0.042 0.000 2.209 104 L HA -0.047 4.290 4.340 -0.004 0.000 0.207 104 L C 1.656 178.442 176.870 -0.139 0.000 1.094 104 L CA 1.249 56.058 54.840 -0.052 0.000 0.790 104 L CB -0.207 41.837 42.059 -0.025 0.000 0.932 104 L HN 0.170 nan 8.230 nan 0.000 0.447 105 E N -1.639 118.425 120.200 -0.227 0.000 2.511 105 E HA 0.046 4.393 4.350 -0.004 0.000 0.209 105 E C 0.511 177.048 176.600 -0.105 0.000 0.986 105 E CA -0.124 56.166 56.400 -0.184 0.000 0.974 105 E CB 0.685 30.236 29.700 -0.249 0.000 1.030 105 E HN 0.055 nan 8.360 nan 0.000 0.490 106 T N 1.924 116.364 114.554 -0.190 0.000 2.853 106 T HA 0.030 4.377 4.350 -0.004 0.000 0.298 106 T C 0.212 174.812 174.700 -0.167 0.000 0.978 106 T CA -0.376 61.624 62.100 -0.166 0.000 1.152 106 T CB 0.128 68.677 68.868 -0.533 0.000 0.914 106 T HN -0.003 nan 8.240 nan 0.000 0.539 107 N N 4.809 123.463 118.700 -0.076 0.000 2.412 107 N HA 0.035 4.772 4.740 -0.004 0.000 0.258 107 N C -0.206 175.233 175.510 -0.119 0.000 1.236 107 N CA 0.173 53.175 53.050 -0.079 0.000 0.882 107 N CB 0.445 38.916 38.487 -0.027 0.000 1.066 107 N HN 0.580 nan 8.380 nan 0.000 0.465 108 L N 1.697 122.840 121.223 -0.134 0.000 2.313 108 L HA 0.216 4.553 4.340 -0.004 0.000 0.282 108 L C 1.537 178.370 176.870 -0.061 0.000 1.092 108 L CA -0.541 54.221 54.840 -0.130 0.000 0.831 108 L CB 0.547 42.490 42.059 -0.193 0.000 1.159 108 L HN 0.456 nan 8.230 nan 0.000 0.442 109 G N 2.478 111.263 108.800 -0.024 0.000 2.432 109 G HA2 -0.004 3.953 3.960 -0.004 0.000 0.239 109 G HA3 -0.004 3.953 3.960 -0.004 0.000 0.239 109 G C -0.120 174.790 174.900 0.016 0.000 1.291 109 G CA -0.357 44.744 45.100 0.002 0.000 0.863 109 G HN 0.715 nan 8.290 nan 0.000 0.560 110 Q N 2.089 121.898 119.800 0.016 0.000 2.262 110 Q HA 0.058 4.395 4.340 -0.004 0.000 0.298 110 Q C -1.904 174.125 176.000 0.048 0.000 1.083 110 Q CA -0.886 54.934 55.803 0.029 0.000 0.962 110 Q CB 0.510 29.257 28.738 0.016 0.000 1.104 110 Q HN 0.251 nan 8.270 nan 0.000 0.376 111 P HA 0.129 nan 4.420 nan 0.000 0.276 111 P C -1.329 176.008 177.300 0.062 0.000 1.252 111 P CA -0.336 62.822 63.100 0.098 0.000 0.802 111 P CB 0.914 32.717 31.700 0.171 0.000 1.035 112 T N -1.572 113.010 114.554 0.047 0.000 2.833 112 T HA 0.530 4.877 4.350 -0.004 0.000 0.297 112 T C 0.318 175.025 174.700 0.012 0.000 1.015 112 T CA -0.736 61.379 62.100 0.024 0.000 0.963 112 T CB -0.253 68.622 68.868 0.012 0.000 0.955 112 T HN 0.157 nan 8.240 nan 0.000 0.449 113 I N 3.929 124.505 120.570 0.010 0.000 2.845 113 I HA -0.057 4.110 4.170 -0.004 0.000 0.290 113 I C 1.822 177.935 176.117 -0.006 0.000 1.202 113 I CA 0.125 61.424 61.300 -0.001 0.000 1.406 113 I CB 0.542 38.550 38.000 0.013 0.000 1.383 113 I HN 0.758 nan 8.210 nan 0.000 0.549 114 Q N 5.107 124.906 119.800 -0.001 0.000 2.392 114 Q HA 0.063 4.401 4.340 -0.004 0.000 0.219 114 Q C 0.327 176.352 176.000 0.042 0.000 0.895 114 Q CA 0.416 56.225 55.803 0.010 0.000 0.929 114 Q CB 0.776 29.519 28.738 0.009 0.000 1.077 114 Q HN 0.644 nan 8.270 nan 0.000 0.532 115 S N -0.544 115.195 115.700 0.065 0.000 2.570 115 S HA 0.589 5.056 4.470 -0.004 0.000 0.286 115 S C -0.660 174.081 174.600 0.235 0.000 1.099 115 S CA -0.782 57.502 58.200 0.140 0.000 0.913 115 S CB 0.960 64.206 63.200 0.076 0.000 1.085 115 S HN 0.381 nan 8.310 nan 0.000 0.480 116 F N -0.309 119.627 119.950 -0.023 0.000 2.993 116 F HA 0.607 5.131 4.527 -0.005 0.000 0.338 116 F C 0.202 175.990 175.800 -0.019 0.000 1.199 116 F CA -0.275 57.703 58.000 -0.036 0.000 1.069 116 F CB -0.678 38.334 39.000 0.020 0.000 1.294 116 F HN 0.610 nan 8.300 nan 0.000 0.513 117 E N 1.886 121.950 120.200 -0.226 0.000 2.438 117 E HA 0.291 4.638 4.350 -0.004 0.000 0.261 117 E C -0.690 175.790 176.600 -0.200 0.000 1.103 117 E CA 0.249 56.477 56.400 -0.288 0.000 0.959 117 E CB 0.482 30.098 29.700 -0.140 0.000 0.958 117 E HN 0.697 nan 8.360 nan 0.000 0.447 118 Q N -1.048 118.646 119.800 -0.176 0.000 2.387 118 Q HA 0.535 4.872 4.340 -0.004 0.000 0.273 118 Q C -0.390 175.568 176.000 -0.069 0.000 1.089 118 Q CA -0.463 55.274 55.803 -0.110 0.000 0.824 118 Q CB 2.218 30.893 28.738 -0.106 0.000 1.367 118 Q HN 0.631 nan 8.270 nan 0.000 0.443 119 V N 0.446 120.334 119.914 -0.044 0.000 2.894 119 V HA 0.625 4.743 4.120 -0.004 0.000 0.373 119 V C 0.599 176.682 176.094 -0.018 0.000 1.286 119 V CA 0.409 62.692 62.300 -0.028 0.000 1.331 119 V CB -0.566 31.245 31.823 -0.020 0.000 1.415 119 V HN 1.046 nan 8.190 nan 0.000 0.585 120 G N 1.645 110.433 108.800 -0.020 0.000 4.257 120 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.270 120 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.270 120 G C 0.912 175.812 174.900 -0.000 0.000 1.717 120 G CA 0.916 46.009 45.100 -0.011 0.000 1.170 120 G HN 0.788 nan 8.290 nan 0.000 0.642 121 T N 1.127 115.685 114.554 0.006 0.000 3.040 121 T HA 0.337 4.685 4.350 -0.004 0.000 0.252 121 T C 0.857 175.572 174.700 0.025 0.000 1.064 121 T CA 1.902 64.012 62.100 0.016 0.000 1.110 121 T CB -0.034 68.842 68.868 0.014 0.000 0.921 121 T HN 0.441 nan 8.240 nan 0.000 0.480 122 K N 1.714 122.125 120.400 0.019 0.000 2.211 122 K HA 0.610 4.927 4.320 -0.004 0.000 0.275 122 K C -0.504 176.102 176.600 0.011 0.000 1.024 122 K CA -0.601 55.700 56.287 0.023 0.000 0.887 122 K CB 1.442 33.953 32.500 0.017 0.000 1.084 122 K HN 0.262 nan 8.250 nan 0.000 0.463 123 V N 2.389 122.313 119.914 0.016 0.000 2.483 123 V HA 0.399 4.516 4.120 -0.004 0.000 0.295 123 V C 0.183 176.250 176.094 -0.045 0.000 1.035 123 V CA -1.137 61.153 62.300 -0.017 0.000 0.896 123 V CB 1.693 33.517 31.823 0.003 0.000 0.986 123 V HN 0.787 nan 8.190 nan 0.000 0.447 124 N N 2.751 121.412 118.700 -0.066 0.000 2.437 124 N HA 0.361 5.099 4.740 -0.004 0.000 0.259 124 N C -1.170 174.290 175.510 -0.083 0.000 0.983 124 N CA -0.064 52.952 53.050 -0.056 0.000 0.937 124 N CB 1.891 40.353 38.487 -0.042 0.000 1.122 124 N HN 0.573 nan 8.380 nan 0.000 0.499 125 V N 3.640 123.503 119.914 -0.086 0.000 2.417 125 V HA 0.499 4.616 4.120 -0.004 0.000 0.291 125 V C -0.541 175.563 176.094 0.016 0.000 1.024 125 V CA -0.144 62.102 62.300 -0.090 0.000 0.861 125 V CB 1.414 33.049 31.823 -0.314 0.000 0.985 125 V HN 0.607 nan 8.190 nan 0.000 0.436 126 T N 6.749 121.302 114.554 -0.001 0.000 2.842 126 T HA 0.416 4.764 4.350 -0.004 0.000 0.308 126 T C -0.294 174.370 174.700 -0.060 0.000 1.041 126 T CA -0.263 61.818 62.100 -0.031 0.000 0.964 126 T CB 1.076 69.930 68.868 -0.024 0.000 0.972 126 T HN 0.616 nan 8.240 nan 0.000 0.460 127 V N 3.594 123.419 119.914 -0.147 0.000 2.655 127 V HA 0.131 4.249 4.120 -0.004 0.000 0.300 127 V C 0.956 176.962 176.094 -0.146 0.000 1.044 127 V CA -0.542 61.627 62.300 -0.217 0.000 1.095 127 V CB 0.526 31.987 31.823 -0.603 0.000 0.952 127 V HN 0.819 nan 8.190 nan 0.000 0.485 128 E N 3.118 123.279 120.200 -0.065 0.000 2.344 128 E HA -0.005 4.343 4.350 -0.004 0.000 0.270 128 E C -0.390 176.221 176.600 0.020 0.000 1.021 128 E CA -0.639 55.753 56.400 -0.013 0.000 0.887 128 E CB 0.661 30.367 29.700 0.010 0.000 0.997 128 E HN 0.702 nan 8.360 nan 0.000 0.429 129 D N 5.005 125.427 120.400 0.036 0.000 2.489 129 D HA -0.009 4.628 4.640 -0.004 0.000 0.237 129 D C -0.489 175.868 176.300 0.094 0.000 1.212 129 D CA 0.217 54.266 54.000 0.082 0.000 1.058 129 D CB -0.220 40.625 40.800 0.074 0.000 1.098 129 D HN 0.393 nan 8.370 nan 0.000 0.509 130 E N 1.596 121.862 120.200 0.111 0.000 2.481 130 E HA -0.068 4.280 4.350 -0.004 0.000 0.263 130 E C 0.712 177.381 176.600 0.116 0.000 0.992 130 E CA 0.276 56.738 56.400 0.102 0.000 0.938 130 E CB 0.767 30.535 29.700 0.114 0.000 0.933 130 E HN 0.471 nan 8.360 nan 0.000 0.453 131 R N 0.781 121.334 120.500 0.089 0.000 2.500 131 R HA 0.343 4.680 4.340 -0.004 0.000 0.275 131 R C 0.063 176.430 176.300 0.111 0.000 1.051 131 R CA -0.627 55.536 56.100 0.104 0.000 1.088 131 R CB 0.875 31.225 30.300 0.082 0.000 1.063 131 R HN 0.497 nan 8.270 nan 0.000 0.511 132 T N -0.934 113.723 114.554 0.172 0.000 2.870 132 T HA 0.248 4.595 4.350 -0.004 0.000 0.277 132 T C 0.923 175.753 174.700 0.217 0.000 1.000 132 T CA -1.134 61.100 62.100 0.224 0.000 0.982 132 T CB 0.906 70.004 68.868 0.384 0.000 1.249 132 T HN 0.380 nan 8.240 nan 0.000 0.589 133 L N 0.702 122.085 121.223 0.267 0.000 2.554 133 L HA 0.247 4.584 4.340 -0.004 0.000 0.226 133 L C 0.560 177.625 176.870 0.324 0.000 1.137 133 L CA 0.501 55.526 54.840 0.307 0.000 0.863 133 L CB -0.488 41.722 42.059 0.253 0.000 0.985 133 L HN 0.525 nan 8.230 nan 0.000 0.451 134 V N 2.234 122.246 119.914 0.164 0.000 2.421 134 V HA 0.063 4.180 4.120 -0.004 0.000 0.271 134 V C 0.972 177.096 176.094 0.049 0.000 1.031 134 V CA -0.243 62.053 62.300 -0.008 0.000 1.032 134 V CB 0.077 31.751 31.823 -0.249 0.000 1.009 134 V HN 0.314 nan 8.190 nan 0.000 0.477 135 R N 4.131 124.620 120.500 -0.018 0.000 2.560 135 R HA 0.750 5.087 4.340 -0.004 0.000 0.270 135 R C -0.045 176.188 176.300 -0.111 0.000 1.074 135 R CA -0.862 55.151 56.100 -0.146 0.000 1.140 135 R CB 0.897 31.062 30.300 -0.224 0.000 1.073 135 R HN 0.636 nan 8.270 nan 0.000 0.527 136 R N 1.205 121.630 120.500 -0.125 0.000 2.585 136 R HA 0.103 4.441 4.340 -0.004 0.000 0.288 136 R C -1.300 174.945 176.300 -0.093 0.000 1.194 136 R CA -0.404 55.643 56.100 -0.089 0.000 1.006 136 R CB 0.360 30.620 30.300 -0.066 0.000 1.229 136 R HN 0.760 nan 8.270 nan 0.000 0.412 137 N N 3.772 122.423 118.700 -0.082 0.000 2.758 137 N HA -0.268 4.469 4.740 -0.004 0.000 0.248 137 N C -0.610 174.836 175.510 -0.106 0.000 1.076 137 N CA 1.453 54.458 53.050 -0.076 0.000 0.696 137 N CB -1.789 36.664 38.487 -0.057 0.000 0.979 137 N HN 1.096 nan 8.380 nan 0.000 0.550 138 N N -3.300 115.314 118.700 -0.144 0.000 2.967 138 N HA -0.230 4.507 4.740 -0.004 0.000 0.218 138 N C -0.437 174.851 175.510 -0.370 0.000 0.870 138 N CA 1.639 54.565 53.050 -0.208 0.000 1.030 138 N CB -0.729 37.676 38.487 -0.137 0.000 1.027 138 N HN 0.689 nan 8.380 nan 0.000 0.603 139 T N -1.055 113.316 114.554 -0.306 0.000 2.770 139 T HA 0.589 4.937 4.350 -0.004 0.000 0.283 139 T C -0.013 174.532 174.700 -0.257 0.000 0.988 139 T CA -0.692 61.215 62.100 -0.321 0.000 0.957 139 T CB 0.481 69.279 68.868 -0.117 0.000 0.930 139 T HN 0.105 nan 8.240 nan 0.000 0.443 140 F N 3.004 122.963 119.950 0.014 0.000 2.607 140 F HA 0.253 4.778 4.527 -0.004 0.000 0.374 140 F C 0.878 176.688 175.800 0.017 0.000 1.104 140 F CA -0.659 57.352 58.000 0.018 0.000 1.296 140 F CB 0.133 39.155 39.000 0.036 0.000 1.085 140 F HN 0.356 nan 8.300 nan 0.000 0.584 141 L N 2.860 124.189 121.223 0.178 0.000 2.350 141 L HA 0.317 4.654 4.340 -0.004 0.000 0.275 141 L C 0.575 177.524 176.870 0.132 0.000 1.099 141 L CA -0.740 54.161 54.840 0.101 0.000 0.808 141 L CB 1.421 43.494 42.059 0.024 0.000 1.149 141 L HN 0.781 nan 8.230 nan 0.000 0.442 142 S N 1.838 117.608 115.700 0.117 0.000 2.603 142 S HA 0.097 4.565 4.470 -0.004 0.000 0.268 142 S C 0.881 175.588 174.600 0.180 0.000 1.317 142 S CA -0.596 57.687 58.200 0.139 0.000 1.012 142 S CB 1.093 64.363 63.200 0.117 0.000 0.926 142 S HN 0.557 nan 8.310 nan 0.000 0.539 143 L N 1.538 122.895 121.223 0.224 0.000 2.079 143 L HA 0.027 4.364 4.340 -0.004 0.000 0.210 143 L C 2.622 179.709 176.870 0.363 0.000 1.081 143 L CA 1.892 56.930 54.840 0.329 0.000 0.752 143 L CB -0.898 41.327 42.059 0.276 0.000 0.896 143 L HN 0.859 nan 8.230 nan 0.000 0.433 144 R N -0.223 120.427 120.500 0.251 0.000 2.148 144 R HA -0.092 4.245 4.340 -0.004 0.000 0.223 144 R C 1.789 178.191 176.300 0.169 0.000 1.088 144 R CA 1.213 57.442 56.100 0.215 0.000 0.985 144 R CB -0.637 29.764 30.300 0.168 0.000 0.880 144 R HN 0.409 nan 8.270 nan 0.000 0.451 145 D N -0.704 119.776 120.400 0.133 0.000 2.097 145 D HA -0.116 4.521 4.640 -0.004 0.000 0.197 145 D C 1.775 178.102 176.300 0.045 0.000 0.984 145 D CA 1.495 55.540 54.000 0.075 0.000 0.826 145 D CB -0.109 40.722 40.800 0.052 0.000 0.973 145 D HN 0.071 nan 8.370 nan 0.000 0.460 146 V N 0.124 120.054 119.914 0.026 0.000 2.379 146 V HA -0.165 3.952 4.120 -0.004 0.000 0.245 146 V C 1.960 177.960 176.094 -0.157 0.000 1.044 146 V CA 1.340 63.549 62.300 -0.152 0.000 1.036 146 V CB -0.388 31.248 31.823 -0.311 0.000 0.664 146 V HN 0.060 nan 8.190 nan 0.000 0.453 147 F N -0.453 119.618 119.950 0.201 0.000 2.343 147 F HA 0.517 5.041 4.527 -0.004 0.000 0.286 147 F C 1.847 177.734 175.800 0.145 0.000 1.057 147 F CA 0.960 59.081 58.000 0.202 0.000 1.365 147 F CB -0.723 38.310 39.000 0.056 0.000 1.114 147 F HN 0.278 nan 8.300 nan 0.000 0.545 148 G N 0.404 109.364 108.800 0.266 0.000 2.514 148 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.265 148 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.265 148 G C 0.915 175.892 174.900 0.129 0.000 1.150 148 G CA 0.349 45.544 45.100 0.157 0.000 0.959 148 G HN 0.504 nan 8.290 nan 0.000 0.556 149 K N -0.033 120.424 120.400 0.094 0.000 2.668 149 K HA 0.317 4.634 4.320 -0.004 0.000 0.204 149 K C 1.613 178.254 176.600 0.068 0.000 1.016 149 K CA 1.916 58.241 56.287 0.063 0.000 1.131 149 K CB -0.399 nan 32.500 nan 0.000 0.891 149 K HN 0.515 nan 8.250 nan 0.000 0.499 150 D N -1.018 119.449 120.400 0.112 0.000 2.380 150 D HA 0.121 4.759 4.640 -0.004 0.000 0.212 150 D C 0.080 176.373 176.300 -0.012 0.000 1.021 150 D CA 0.050 54.113 54.000 0.104 0.000 0.884 150 D CB 0.325 41.281 40.800 0.261 0.000 1.001 150 D HN 0.430 nan 8.370 nan 0.000 0.506 151 L N 1.654 122.854 121.223 -0.038 0.000 2.307 151 L HA 0.472 4.810 4.340 -0.004 0.000 0.284 151 L C -0.532 176.206 176.870 -0.220 0.000 1.023 151 L CA -0.570 54.140 54.840 -0.216 0.000 0.810 151 L CB 0.976 42.876 42.059 -0.265 0.000 1.231 151 L HN -0.021 nan 8.230 nan 0.000 0.423 152 I N 0.875 121.257 120.570 -0.314 0.000 3.145 152 I HA 0.581 4.749 4.170 -0.004 0.000 0.313 152 I C -1.599 174.271 176.117 -0.412 0.000 1.122 152 I CA -0.919 60.237 61.300 -0.240 0.000 0.987 152 I CB 2.239 40.173 38.000 -0.111 0.000 1.236 152 I HN 0.553 nan 8.210 nan 0.000 0.453 153 Y N 0.482 120.761 120.300 -0.036 0.000 2.429 153 Y HA 0.564 5.111 4.550 -0.005 0.000 0.342 153 Y C -0.010 176.007 175.900 0.195 0.000 1.004 153 Y CA -0.638 57.514 58.100 0.086 0.000 1.075 153 Y CB 2.448 40.988 38.460 0.134 0.000 1.214 153 Y HN 0.490 nan 8.280 nan 0.000 0.455 154 T N 4.317 119.049 114.554 0.296 0.000 2.824 154 T HA 0.524 4.872 4.350 -0.004 0.000 0.280 154 T C -1.271 173.357 174.700 -0.120 0.000 0.995 154 T CA -0.518 61.620 62.100 0.063 0.000 1.009 154 T CB 1.016 69.852 68.868 -0.054 0.000 0.955 154 T HN 0.377 nan 8.240 nan 0.000 0.452 155 L N 3.402 124.307 121.223 -0.531 0.000 2.342 155 L HA 0.727 5.064 4.340 -0.004 0.000 0.271 155 L C -1.735 174.592 176.870 -0.905 0.000 1.008 155 L CA -0.643 53.692 54.840 -0.842 0.000 0.818 155 L CB 1.147 42.243 42.059 -1.606 0.000 1.296 155 L HN 0.619 nan 8.230 nan 0.000 0.427 156 Y N 3.171 123.330 120.300 -0.235 0.000 2.570 156 Y HA 0.766 5.313 4.550 -0.004 0.000 0.345 156 Y C -0.974 175.033 175.900 0.178 0.000 1.014 156 Y CA -0.562 57.539 58.100 0.002 0.000 1.063 156 Y CB 1.984 40.505 38.460 0.102 0.000 1.272 156 Y HN 0.500 nan 8.280 nan 0.000 0.477 157 Y N -1.260 119.225 120.300 0.308 0.000 2.521 157 Y HA 0.612 5.160 4.550 -0.004 0.000 0.326 157 Y C -1.734 174.283 175.900 0.196 0.000 1.176 157 Y CA -2.854 55.356 58.100 0.183 0.000 1.079 157 Y CB -0.076 38.563 38.460 0.299 0.000 1.341 157 Y HN 0.870 nan 8.280 nan 0.000 0.456 167 T N 0.441 115.190 114.554 0.326 0.000 2.903 167 T HA 0.896 5.243 4.350 -0.004 0.000 0.299 167 T C -1.601 173.044 174.700 -0.092 0.000 1.093 167 T CA 0.316 62.401 62.100 -0.024 0.000 1.002 167 T CB 1.558 70.394 68.868 -0.054 0.000 1.127 167 T HN 1.295 nan 8.240 nan 0.000 0.488 168 A N 2.848 125.499 122.820 -0.281 0.000 2.612 168 A HA 0.832 5.149 4.320 -0.004 0.000 0.293 168 A C -1.557 176.039 177.584 0.021 0.000 1.075 168 A CA -0.778 51.176 52.037 -0.137 0.000 0.680 168 A CB 1.690 20.566 19.000 -0.207 0.000 1.279 168 A HN 0.707 nan 8.150 nan 0.000 0.411 169 K N -0.328 120.177 120.400 0.175 0.000 2.435 169 K HA 0.845 5.162 4.320 -0.004 0.000 0.251 169 K C -1.165 175.496 176.600 0.103 0.000 0.954 169 K CA -0.418 55.999 56.287 0.218 0.000 0.820 169 K CB 2.499 35.041 32.500 0.071 0.000 1.292 169 K HN 0.848 nan 8.250 nan 0.000 0.436 170 T N 0.593 115.106 114.554 -0.068 0.000 2.886 170 T HA 0.298 4.645 4.350 -0.004 0.000 0.330 170 T C -2.104 172.513 174.700 -0.138 0.000 1.488 170 T CA -1.024 60.922 62.100 -0.257 0.000 1.054 170 T CB 0.681 69.115 68.868 -0.722 0.000 1.348 170 T HN 0.736 nan 8.240 nan 0.000 0.489 171 N N 2.588 121.230 118.700 -0.097 0.000 2.408 171 N HA 0.601 5.338 4.740 -0.004 0.000 0.280 171 N C -0.349 175.135 175.510 -0.042 0.000 1.002 171 N CA -0.443 52.587 53.050 -0.033 0.000 0.907 171 N CB 2.008 40.482 38.487 -0.023 0.000 1.161 171 N HN 0.846 nan 8.380 nan 0.000 0.488 172 T N 0.914 115.485 114.554 0.027 0.000 2.576 172 T HA -0.094 4.253 4.350 -0.004 0.000 0.184 172 T C -1.770 172.894 174.700 -0.061 0.000 1.974 172 T CA -0.779 61.312 62.100 -0.016 0.000 1.015 172 T CB -0.665 68.158 68.868 -0.075 0.000 2.431 172 T HN 0.706 nan 8.240 nan 0.000 0.341 173 N N 2.613 121.229 118.700 -0.141 0.000 3.040 173 N HA 0.441 5.179 4.740 -0.004 0.000 0.305 173 N C -0.730 174.634 175.510 -0.244 0.000 1.611 173 N CA -0.179 52.702 53.050 -0.281 0.000 1.049 173 N CB 0.884 39.265 38.487 -0.176 0.000 1.342 173 N HN 0.663 nan 8.380 nan 0.000 0.497 174 E N 0.589 120.586 120.200 -0.339 0.000 2.397 174 E HA 0.267 4.615 4.350 -0.004 0.000 0.293 174 E C -1.543 174.817 176.600 -0.400 0.000 0.930 174 E CA -0.377 55.875 56.400 -0.248 0.000 0.793 174 E CB 1.060 30.674 29.700 -0.144 0.000 1.259 174 E HN -0.043 nan 8.360 nan 0.000 0.406 175 F N 2.977 122.854 119.950 -0.122 0.000 2.556 175 F HA 0.602 5.127 4.527 -0.004 0.000 0.327 175 F C -0.415 175.326 175.800 -0.099 0.000 1.059 175 F CA -0.989 56.941 58.000 -0.116 0.000 0.953 175 F CB 1.393 40.292 39.000 -0.168 0.000 1.227 175 F HN 0.228 nan 8.300 nan 0.000 0.478 176 L N 3.812 125.110 121.223 0.125 0.000 2.482 176 L HA 0.529 4.866 4.340 -0.004 0.000 0.269 176 L C -0.627 176.292 176.870 0.081 0.000 0.967 176 L CA -0.506 54.373 54.840 0.065 0.000 0.851 176 L CB 1.048 43.125 42.059 0.031 0.000 1.242 176 L HN 0.491 nan 8.230 nan 0.000 0.404 177 I N 1.211 121.832 120.570 0.084 0.000 3.522 177 I HA 0.675 4.843 4.170 -0.004 0.000 0.292 177 I C -0.468 175.724 176.117 0.125 0.000 1.147 177 I CA -0.693 60.690 61.300 0.138 0.000 1.032 177 I CB 1.408 39.549 38.000 0.236 0.000 1.337 177 I HN 0.289 nan 8.210 nan 0.000 0.496 178 D N 0.787 121.278 120.400 0.152 0.000 2.646 178 D HA 0.500 5.138 4.640 -0.004 0.000 0.245 178 D C -0.515 175.819 176.300 0.056 0.000 1.099 178 D CA -0.327 53.725 54.000 0.086 0.000 0.849 178 D CB 2.549 43.391 40.800 0.070 0.000 1.448 178 D HN 0.143 nan 8.370 nan 0.000 0.489 187 F N 1.169 121.058 119.950 -0.103 0.000 2.563 187 F HA 0.790 5.315 4.527 -0.004 0.000 0.316 187 F C 0.398 176.192 175.800 -0.009 0.000 1.076 187 F CA -0.612 57.369 58.000 -0.033 0.000 0.921 187 F CB 1.609 40.579 39.000 -0.050 0.000 1.209 187 F HN 0.414 nan 8.300 nan 0.000 0.462 188 S N 0.887 116.736 115.700 0.249 0.000 2.536 188 S HA 0.780 5.247 4.470 -0.004 0.000 0.298 188 S C -0.223 174.531 174.600 0.256 0.000 1.083 188 S CA -0.839 57.484 58.200 0.204 0.000 0.995 188 S CB 2.140 65.444 63.200 0.173 0.000 1.058 188 S HN 0.570 nan 8.310 nan 0.000 0.488 189 V N 0.826 120.849 119.914 0.182 0.000 3.653 189 V HA 0.747 4.865 4.120 -0.004 0.000 0.281 189 V C -0.559 175.711 176.094 0.294 0.000 1.132 189 V CA -0.535 61.903 62.300 0.230 0.000 0.915 189 V CB 0.789 32.727 31.823 0.190 0.000 1.241 189 V HN 0.848 nan 8.190 nan 0.000 0.441 190 Q N -0.619 119.375 119.800 0.323 0.000 2.430 190 Q HA 0.620 4.958 4.340 -0.004 0.000 0.253 190 Q C -1.070 175.033 176.000 0.172 0.000 0.945 190 Q CA -0.133 55.811 55.803 0.235 0.000 0.964 190 Q CB 1.673 30.556 28.738 0.242 0.000 1.460 190 Q HN 1.418 nan 8.270 nan 0.000 0.428 191 A N 2.684 125.530 122.820 0.044 0.000 2.409 191 A HA 0.606 4.923 4.320 -0.004 0.000 0.267 191 A C -0.684 176.753 177.584 -0.246 0.000 1.127 191 A CA -0.066 51.827 52.037 -0.241 0.000 0.795 191 A CB 0.429 19.317 19.000 -0.187 0.000 1.061 191 A HN 0.423 nan 8.150 nan 0.000 0.502 192 V N 3.954 123.662 119.914 -0.343 0.000 2.709 192 V HA 0.442 4.559 4.120 -0.004 0.000 0.308 192 V C -0.473 175.445 176.094 -0.293 0.000 1.062 192 V CA -0.216 61.939 62.300 -0.242 0.000 0.901 192 V CB 1.785 33.527 31.823 -0.134 0.000 1.003 192 V HN 0.744 nan 8.190 nan 0.000 0.425 193 I N 6.228 126.639 120.570 -0.265 0.000 2.420 193 I HA 0.341 4.508 4.170 -0.004 0.000 0.282 193 I C -1.850 174.179 176.117 -0.146 0.000 1.019 193 I CA -1.620 59.534 61.300 -0.244 0.000 1.130 193 I CB 2.570 40.353 38.000 -0.361 0.000 1.262 193 I HN 0.459 nan 8.210 nan 0.000 0.454 194 P HA -0.103 nan 4.420 nan 0.000 0.219 194 P C 1.317 178.593 177.300 -0.040 0.000 1.150 194 P CA 0.881 63.946 63.100 -0.060 0.000 0.814 194 P CB 0.135 31.809 31.700 -0.044 0.000 0.787 195 S N -1.356 114.327 115.700 -0.028 0.000 2.653 195 S HA -0.009 4.458 4.470 -0.004 0.000 0.233 195 S C 0.904 175.500 174.600 -0.007 0.000 0.970 195 S CA 0.100 58.298 58.200 -0.003 0.000 0.947 195 S CB -0.871 62.347 63.200 0.029 0.000 0.771 195 S HN 0.057 nan 8.310 nan 0.000 0.538 196 R N 1.339 121.818 120.500 -0.036 0.000 2.234 196 R HA 0.216 4.553 4.340 -0.004 0.000 0.324 196 R C 1.573 177.853 176.300 -0.032 0.000 1.054 196 R CA 0.265 56.339 56.100 -0.044 0.000 0.912 196 R CB 0.789 31.038 30.300 -0.085 0.000 1.030 196 R HN 0.344 nan 8.270 nan 0.000 0.455 197 T N 1.508 116.048 114.554 -0.022 0.000 2.788 197 T HA -0.077 4.270 4.350 -0.004 0.000 0.268 197 T C 0.800 175.488 174.700 -0.020 0.000 1.044 197 T CA 1.397 63.487 62.100 -0.017 0.000 1.139 197 T CB 0.146 69.007 68.868 -0.010 0.000 0.867 197 T HN 0.396 nan 8.240 nan 0.000 0.454 198 V N -2.282 117.614 119.914 -0.030 0.000 3.130 198 V HA 0.536 4.653 4.120 -0.004 0.000 0.310 198 V C -0.145 175.921 176.094 -0.046 0.000 1.158 198 V CA -1.192 61.092 62.300 -0.028 0.000 1.029 198 V CB 1.065 32.880 31.823 -0.013 0.000 1.057 198 V HN 0.424 nan 8.190 nan 0.000 0.436 199 N N -0.565 118.112 118.700 -0.038 0.000 2.707 199 N HA -0.274 4.463 4.740 -0.004 0.000 0.253 199 N C 1.270 176.728 175.510 -0.088 0.000 0.998 199 N CA 0.947 53.964 53.050 -0.055 0.000 0.751 199 N CB -0.751 37.702 38.487 -0.058 0.000 0.920 199 N HN 1.044 nan 8.380 nan 0.000 0.539 200 R N -0.145 120.311 120.500 -0.074 0.000 2.073 200 R HA -0.030 4.308 4.340 -0.004 0.000 0.234 200 R C 1.125 177.358 176.300 -0.110 0.000 1.134 200 R CA 1.767 57.813 56.100 -0.091 0.000 0.952 200 R CB -0.253 30.012 30.300 -0.060 0.000 0.850 200 R HN 0.179 nan 8.270 nan 0.000 0.433 201 K N 0.730 121.083 120.400 -0.078 0.000 2.274 201 K HA 0.471 4.788 4.320 -0.004 0.000 0.262 201 K C -0.141 176.422 176.600 -0.061 0.000 0.961 201 K CA -0.059 56.189 56.287 -0.065 0.000 0.833 201 K CB 1.628 34.117 32.500 -0.019 0.000 1.102 201 K HN 0.698 nan 8.250 nan 0.000 0.436 202 S N 1.479 117.137 115.700 -0.071 0.000 2.598 202 S HA 0.098 4.566 4.470 -0.004 0.000 0.256 202 S C 0.674 175.267 174.600 -0.011 0.000 1.350 202 S CA 0.103 58.275 58.200 -0.048 0.000 0.984 202 S CB 0.749 63.923 63.200 -0.042 0.000 0.930 202 S HN 0.687 nan 8.310 nan 0.000 0.577 203 T N 0.894 115.444 114.554 -0.005 0.000 2.882 203 T HA 0.265 4.612 4.350 -0.004 0.000 0.287 203 T C -0.952 173.760 174.700 0.020 0.000 1.014 203 T CA -0.504 61.596 62.100 0.001 0.000 1.049 203 T CB -0.223 68.641 68.868 -0.008 0.000 1.001 203 T HN 0.716 nan 8.240 nan 0.000 0.525 204 D N 2.461 122.863 120.400 0.004 0.000 2.417 204 D HA 0.287 4.925 4.640 -0.004 0.000 0.250 204 D C 0.492 176.808 176.300 0.027 0.000 1.166 204 D CA 0.085 54.093 54.000 0.013 0.000 0.881 204 D CB 0.607 41.364 40.800 -0.071 0.000 1.164 204 D HN 0.468 nan 8.370 nan 0.000 0.467 205 S N 3.292 119.031 115.700 0.064 0.000 2.572 205 S HA 0.102 4.569 4.470 -0.004 0.000 0.262 205 S C -2.158 172.459 174.600 0.029 0.000 1.375 205 S CA -1.110 57.123 58.200 0.054 0.000 0.996 205 S CB 0.263 63.509 63.200 0.077 0.000 0.892 205 S HN 0.277 nan 8.310 nan 0.000 0.562 206 P HA 0.233 nan 4.420 nan 0.000 0.278 206 P C -0.771 176.530 177.300 0.001 0.000 1.238 206 P CA -0.512 62.588 63.100 0.001 0.000 0.794 206 P CB 0.897 32.592 31.700 -0.008 0.000 0.955 207 V N 2.711 122.616 119.914 -0.015 0.000 2.439 207 V HA 0.284 4.401 4.120 -0.004 0.000 0.282 207 V C -0.219 175.843 176.094 -0.052 0.000 1.039 207 V CA -0.249 62.036 62.300 -0.025 0.000 0.913 207 V CB 0.625 32.418 31.823 -0.049 0.000 0.983 207 V HN 0.448 nan 8.190 nan 0.000 0.460 208 E N 5.379 125.561 120.200 -0.031 0.000 2.210 208 E HA 0.572 4.919 4.350 -0.004 0.000 0.266 208 E C -1.215 175.345 176.600 -0.068 0.000 0.883 208 E CA -0.252 56.120 56.400 -0.048 0.000 0.761 208 E CB 1.869 31.562 29.700 -0.012 0.000 1.156 208 E HN 0.875 nan 8.360 nan 0.000 0.412 209 c N 0.000 118.536 118.600 -0.107 0.000 2.653 209 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 209 c CA 0.000 56.300 56.329 -0.047 0.000 1.963 209 c CB 0.000 42.435 42.510 -0.125 0.000 2.134 209 c HN 0.000 nan 8.230 nan 0.000 0.568