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 2flb_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNVES TGSAGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGXXXXXX XXXXXXXXXX XXXDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXSVQAVIPS RTVNRKSTDS 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 0.000 174.732 174.700 0.053 0.000 1.109 6 T CA 0.000 62.127 62.100 0.045 0.000 1.349 6 T CB 0.000 68.893 68.868 0.041 0.000 0.612 7 V N -1.150 118.814 119.914 0.083 0.000 2.823 7 V HA 1.033 5.151 4.120 -0.003 0.000 0.312 7 V C 0.078 176.245 176.094 0.121 0.000 1.072 7 V CA -1.059 61.299 62.300 0.097 0.000 0.937 7 V CB 1.341 33.242 31.823 0.131 0.000 1.013 7 V HN 1.503 nan 8.190 nan 0.000 0.430 8 A N 3.196 126.064 122.820 0.081 0.000 2.322 8 A HA 0.873 5.191 4.320 -0.003 0.000 0.269 8 A C 0.779 178.419 177.584 0.094 0.000 1.094 8 A CA 0.045 52.104 52.037 0.038 0.000 0.807 8 A CB 0.521 19.494 19.000 -0.044 0.000 1.047 8 A HN 2.317 nan 8.150 nan 0.000 0.487 9 A N 0.532 123.334 122.820 -0.031 0.000 2.406 9 A HA 0.570 4.889 4.320 -0.003 0.000 0.243 9 A C -0.165 177.412 177.584 -0.011 0.000 1.082 9 A CA 0.557 52.518 52.037 -0.127 0.000 0.786 9 A CB -0.181 18.522 19.000 -0.495 0.000 1.029 9 A HN 1.792 nan 8.150 nan 0.000 0.495 10 Y N -2.692 117.592 120.300 -0.027 0.000 2.655 10 Y HA 0.597 5.145 4.550 -0.003 0.000 0.336 10 Y C -0.115 175.787 175.900 0.004 0.000 1.154 10 Y CA -1.512 56.571 58.100 -0.028 0.000 1.055 10 Y CB 0.604 39.054 38.460 -0.016 0.000 1.295 10 Y HN 0.701 nan 8.280 nan 0.000 0.465 11 N N -0.252 118.552 118.700 0.173 0.000 2.754 11 N HA -0.172 4.566 4.740 -0.003 0.000 0.248 11 N C -1.734 173.777 175.510 0.002 0.000 1.093 11 N CA 0.640 53.744 53.050 0.090 0.000 0.699 11 N CB -1.068 37.467 38.487 0.080 0.000 1.016 11 N HN 0.655 nan 8.380 nan 0.000 0.552 12 L N 0.461 121.677 121.223 -0.013 0.000 2.477 12 L HA 0.245 4.583 4.340 -0.003 0.000 0.272 12 L C 0.661 177.481 176.870 -0.084 0.000 1.157 12 L CA 1.003 55.800 54.840 -0.072 0.000 0.889 12 L CB 0.815 42.793 42.059 -0.136 0.000 1.158 12 L HN 0.086 nan 8.230 nan 0.000 0.473 13 T N 1.587 116.046 114.554 -0.159 0.000 2.916 13 T HA 0.376 4.725 4.350 -0.003 0.000 0.298 13 T C -1.113 173.427 174.700 -0.266 0.000 1.031 13 T CA -0.545 61.488 62.100 -0.110 0.000 0.993 13 T CB 0.746 69.588 68.868 -0.043 0.000 1.045 13 T HN 0.265 nan 8.240 nan 0.000 0.454 14 W N 3.090 124.320 121.300 -0.116 0.000 2.331 14 W HA 0.517 5.175 4.660 -0.003 0.000 0.306 14 W C 0.304 176.690 176.519 -0.222 0.000 1.162 14 W CA -0.835 56.338 57.345 -0.287 0.000 1.232 14 W CB 0.804 29.896 29.460 -0.613 0.000 1.235 14 W HN 0.082 nan 8.180 nan 0.000 0.479 15 K N 2.957 123.340 120.400 -0.028 0.000 2.339 15 K HA 0.523 4.841 4.320 -0.003 0.000 0.264 15 K C -0.771 175.825 176.600 -0.006 0.000 0.986 15 K CA -0.679 55.602 56.287 -0.011 0.000 0.866 15 K CB 1.899 34.378 32.500 -0.036 0.000 1.103 15 K HN 0.315 nan 8.250 nan 0.000 0.441 16 S N 1.715 117.435 115.700 0.032 0.000 2.614 16 S HA 0.568 5.036 4.470 -0.003 0.000 0.275 16 S C -1.324 173.306 174.600 0.051 0.000 1.161 16 S CA -0.402 57.839 58.200 0.068 0.000 0.969 16 S CB 1.003 64.298 63.200 0.157 0.000 1.059 16 S HN 0.443 nan 8.310 nan 0.000 0.482 17 T N 4.273 118.843 114.554 0.027 0.000 2.921 17 T HA 0.428 4.776 4.350 -0.003 0.000 0.297 17 T C -0.155 174.541 174.700 -0.007 0.000 1.013 17 T CA -0.636 61.458 62.100 -0.010 0.000 0.990 17 T CB 1.189 70.055 68.868 -0.004 0.000 1.023 17 T HN 0.722 nan 8.240 nan 0.000 0.447 18 N N 1.260 119.923 118.700 -0.061 0.000 2.696 18 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 18 N C 0.029 175.662 175.510 0.204 0.000 1.090 18 N CA 0.772 53.834 53.050 0.020 0.000 0.716 18 N CB -1.322 37.216 38.487 0.084 0.000 1.020 18 N HN 0.783 nan 8.380 nan 0.000 0.548 19 F N -4.409 115.629 119.950 0.146 0.000 2.656 19 F HA -0.316 4.209 4.527 -0.002 0.000 0.381 19 F C 0.945 176.830 175.800 0.142 0.000 0.603 19 F CA 1.149 59.246 58.000 0.163 0.000 1.335 19 F CB -1.349 37.735 39.000 0.139 0.000 1.836 19 F HN 0.093 nan 8.300 nan 0.000 0.290 20 K N 2.167 122.701 120.400 0.222 0.000 2.336 20 K HA 0.406 4.725 4.320 -0.003 0.000 0.290 20 K C -0.365 176.310 176.600 0.126 0.000 1.067 20 K CA 0.511 56.889 56.287 0.152 0.000 0.962 20 K CB 0.387 32.941 32.500 0.090 0.000 1.008 20 K HN 0.131 nan 8.250 nan 0.000 0.467 21 T N 5.675 120.312 114.554 0.137 0.000 2.791 21 T HA 0.534 4.882 4.350 -0.003 0.000 0.288 21 T C -0.470 174.265 174.700 0.058 0.000 0.999 21 T CA -0.563 61.600 62.100 0.106 0.000 0.952 21 T CB 0.384 69.363 68.868 0.185 0.000 0.938 21 T HN 0.391 nan 8.240 nan 0.000 0.444 22 I N 3.354 123.922 120.570 -0.004 0.000 2.466 22 I HA 0.434 4.602 4.170 -0.003 0.000 0.289 22 I C -0.755 175.274 176.117 -0.148 0.000 1.026 22 I CA -0.862 60.406 61.300 -0.053 0.000 1.078 22 I CB 2.022 39.991 38.000 -0.051 0.000 1.249 22 I HN 0.425 nan 8.210 nan 0.000 0.429 23 L N 6.675 127.762 121.223 -0.227 0.000 2.334 23 L HA 0.568 4.906 4.340 -0.003 0.000 0.277 23 L C -0.505 176.291 176.870 -0.123 0.000 1.075 23 L CA 0.478 55.087 54.840 -0.386 0.000 0.804 23 L CB 0.783 42.520 42.059 -0.535 0.000 1.174 23 L HN 0.601 nan 8.230 nan 0.000 0.438 24 E N 3.096 123.225 120.200 -0.118 0.000 2.393 24 E HA 0.605 4.953 4.350 -0.003 0.000 0.273 24 E C -1.819 174.783 176.600 0.003 0.000 0.918 24 E CA -0.548 55.749 56.400 -0.172 0.000 0.773 24 E CB 2.110 31.680 29.700 -0.216 0.000 1.275 24 E HN 0.676 nan 8.360 nan 0.000 0.451 25 W N -0.012 121.102 121.300 -0.310 0.000 2.826 25 W HA 0.586 5.244 4.660 -0.003 0.000 0.410 25 W C -1.518 174.752 176.519 -0.415 0.000 1.128 25 W CA -0.673 56.447 57.345 -0.375 0.000 1.176 25 W CB 0.728 29.919 29.460 -0.448 0.000 1.475 25 W HN 0.309 nan 8.180 nan 0.000 0.588 26 E N 1.192 121.183 120.200 -0.349 0.000 2.408 26 E HA 0.510 4.859 4.350 -0.003 0.000 0.275 26 E C -2.630 173.650 176.600 -0.532 0.000 0.935 26 E CA -2.097 53.964 56.400 -0.565 0.000 0.775 26 E CB 3.549 32.733 29.700 -0.860 0.000 1.277 26 E HN 0.149 nan 8.360 nan 0.000 0.455 27 P HA 0.278 nan 4.420 nan 0.000 0.286 27 P C -1.095 176.245 177.300 0.067 0.000 1.292 27 P CA -0.814 62.250 63.100 -0.060 0.000 0.842 27 P CB 0.935 32.716 31.700 0.135 0.000 1.207 28 K N 1.736 122.158 120.400 0.037 0.000 2.412 28 K HA 0.217 4.535 4.320 -0.003 0.000 0.284 28 K C -1.810 174.861 176.600 0.119 0.000 1.046 28 K CA -1.369 54.954 56.287 0.060 0.000 0.999 28 K CB -0.932 31.576 32.500 0.014 0.000 0.941 28 K HN 0.356 nan 8.250 nan 0.000 0.474 29 P HA 0.063 nan 4.420 nan 0.000 0.281 29 P C -0.874 176.440 177.300 0.024 0.000 1.252 29 P CA -0.381 62.759 63.100 0.067 0.000 0.778 29 P CB 0.949 32.585 31.700 -0.107 0.000 0.895 30 V N 4.813 124.744 119.914 0.028 0.000 2.294 30 V HA 0.172 4.290 4.120 -0.003 0.000 0.272 30 V C 0.616 176.713 176.094 0.006 0.000 1.027 30 V CA -0.428 61.885 62.300 0.020 0.000 0.823 30 V CB -0.664 31.179 31.823 0.033 0.000 1.030 30 V HN 0.701 nan 8.190 nan 0.000 0.457 31 N N 2.897 121.594 118.700 -0.005 0.000 2.754 31 N HA -0.211 4.527 4.740 -0.003 0.000 0.248 31 N C -0.157 175.343 175.510 -0.015 0.000 1.093 31 N CA 0.918 53.964 53.050 -0.006 0.000 0.699 31 N CB -0.589 37.900 38.487 0.004 0.000 1.016 31 N HN 0.898 nan 8.380 nan 0.000 0.552 32 Q N 0.017 119.786 119.800 -0.052 0.000 2.435 32 Q HA 0.679 5.017 4.340 -0.003 0.000 0.282 32 Q C -1.434 174.448 176.000 -0.198 0.000 1.020 32 Q CA -0.875 54.871 55.803 -0.095 0.000 0.820 32 Q CB 2.234 30.910 28.738 -0.104 0.000 1.436 32 Q HN 0.130 nan 8.270 nan 0.000 0.395 33 V N -0.855 118.974 119.914 -0.143 0.000 3.141 33 V HA 0.734 4.852 4.120 -0.003 0.000 0.312 33 V C -1.607 174.447 176.094 -0.066 0.000 1.157 33 V CA -0.687 61.550 62.300 -0.106 0.000 1.041 33 V CB 1.718 33.648 31.823 0.178 0.000 1.071 33 V HN 0.791 nan 8.190 nan 0.000 0.441 34 Y N -0.752 119.782 120.300 0.390 0.000 2.536 34 Y HA 0.858 5.406 4.550 -0.003 0.000 0.347 34 Y C 0.319 176.397 175.900 0.298 0.000 1.000 34 Y CA -0.795 57.490 58.100 0.309 0.000 1.051 34 Y CB 2.538 41.162 38.460 0.272 0.000 1.259 34 Y HN 0.807 nan 8.280 nan 0.000 0.468 35 T N 1.582 116.392 114.554 0.427 0.000 2.909 35 T HA 0.611 4.959 4.350 -0.003 0.000 0.299 35 T C -1.109 173.648 174.700 0.096 0.000 1.073 35 T CA -0.689 61.504 62.100 0.153 0.000 0.999 35 T CB 1.819 70.720 68.868 0.054 0.000 1.098 35 T HN 0.316 nan 8.240 nan 0.000 0.477 36 V N 2.571 122.440 119.914 -0.075 0.000 2.547 36 V HA 0.509 4.627 4.120 -0.003 0.000 0.299 36 V C -0.245 175.852 176.094 0.006 0.000 1.040 36 V CA -0.690 61.539 62.300 -0.118 0.000 0.913 36 V CB 1.773 33.480 31.823 -0.192 0.000 0.992 36 V HN 0.791 nan 8.190 nan 0.000 0.449 37 Q N 2.909 122.768 119.800 0.098 0.000 2.353 37 Q HA 0.651 4.989 4.340 -0.003 0.000 0.268 37 Q C -1.214 175.000 176.000 0.356 0.000 1.045 37 Q CA -0.511 55.432 55.803 0.233 0.000 0.811 37 Q CB 3.138 32.037 28.738 0.268 0.000 1.305 37 Q HN 0.710 nan 8.270 nan 0.000 0.447 38 I N 1.303 122.124 120.570 0.419 0.000 2.646 38 I HA 0.616 4.784 4.170 -0.003 0.000 0.299 38 I C -1.045 175.290 176.117 0.363 0.000 1.036 38 I CA -0.325 61.241 61.300 0.444 0.000 1.074 38 I CB 1.785 39.980 38.000 0.326 0.000 1.258 38 I HN 0.823 nan 8.210 nan 0.000 0.430 39 S N 2.895 118.673 115.700 0.131 0.000 2.625 39 S HA 0.607 5.075 4.470 -0.003 0.000 0.271 39 S C -0.494 174.002 174.600 -0.174 0.000 1.161 39 S CA -0.628 57.437 58.200 -0.226 0.000 0.820 39 S CB 1.604 64.191 63.200 -1.023 0.000 1.137 39 S HN 0.736 nan 8.310 nan 0.000 0.470 40 T N -0.612 113.757 114.554 -0.308 0.000 2.862 40 T HA 0.499 4.847 4.350 -0.003 0.000 0.276 40 T C 0.874 175.363 174.700 -0.352 0.000 0.974 40 T CA -0.858 60.982 62.100 -0.433 0.000 0.966 40 T CB 0.545 69.139 68.868 -0.457 0.000 1.072 40 T HN 0.508 nan 8.240 nan 0.000 0.538 41 K N 0.501 120.735 120.400 -0.277 0.000 2.147 41 K HA -0.012 4.306 4.320 -0.003 0.000 0.205 41 K C 2.019 178.503 176.600 -0.193 0.000 1.049 41 K CA 1.051 57.215 56.287 -0.205 0.000 0.936 41 K CB -0.453 31.964 32.500 -0.137 0.000 0.722 41 K HN 0.574 nan 8.250 nan 0.000 0.446 42 S N -0.268 115.318 115.700 -0.189 0.000 2.523 42 S HA 0.145 4.614 4.470 -0.003 0.000 0.217 42 S C 0.846 175.346 174.600 -0.166 0.000 0.996 42 S CA -0.153 57.958 58.200 -0.149 0.000 0.921 42 S CB 0.815 63.947 63.200 -0.113 0.000 0.829 42 S HN 0.369 nan 8.310 nan 0.000 0.495 43 G N 1.302 109.971 108.800 -0.219 0.000 2.562 43 G HA2 0.388 4.347 3.960 -0.003 0.000 0.275 43 G HA3 0.388 4.347 3.960 -0.003 0.000 0.275 43 G C -0.824 173.921 174.900 -0.258 0.000 1.196 43 G CA -0.471 44.512 45.100 -0.195 0.000 0.908 43 G HN 0.099 nan 8.290 nan 0.000 0.524 44 D N -0.702 119.604 120.400 -0.156 0.000 2.344 44 D HA 0.138 4.776 4.640 -0.003 0.000 0.244 44 D C -0.200 176.019 176.300 -0.135 0.000 1.134 44 D CA 0.219 54.151 54.000 -0.113 0.000 0.930 44 D CB 0.813 41.620 40.800 0.011 0.000 1.175 44 D HN 0.354 nan 8.370 nan 0.000 0.437 45 W N 0.914 122.244 121.300 0.050 0.000 2.216 45 W HA 0.189 4.847 4.660 -0.002 0.000 0.326 45 W C 1.051 177.612 176.519 0.070 0.000 1.319 45 W CA -0.327 57.058 57.345 0.066 0.000 1.213 45 W CB 0.574 30.070 29.460 0.060 0.000 1.171 45 W HN -0.014 nan 8.180 nan 0.000 0.557 46 K N 2.309 122.903 120.400 0.323 0.000 2.292 46 K HA 0.445 4.763 4.320 -0.003 0.000 0.257 46 K C -0.426 176.293 176.600 0.199 0.000 0.940 46 K CA -0.508 55.913 56.287 0.223 0.000 0.811 46 K CB 1.123 33.727 32.500 0.174 0.000 1.120 46 K HN 0.376 nan 8.250 nan 0.000 0.428 47 S N 2.961 118.758 115.700 0.162 0.000 2.601 47 S HA 0.454 4.922 4.470 -0.003 0.000 0.271 47 S C -0.757 173.701 174.600 -0.238 0.000 1.305 47 S CA -0.650 57.562 58.200 0.020 0.000 1.022 47 S CB 0.823 64.103 63.200 0.133 0.000 0.940 47 S HN 0.488 nan 8.310 nan 0.000 0.525 48 K N -0.233 119.792 120.400 -0.625 0.000 2.548 48 K HA 0.341 4.659 4.320 -0.003 0.000 0.282 48 K C -0.882 175.215 176.600 -0.839 0.000 1.006 48 K CA -0.823 55.026 56.287 -0.728 0.000 0.892 48 K CB 1.081 33.441 32.500 -0.234 0.000 1.499 48 K HN 0.789 nan 8.250 nan 0.000 0.433 49 c N 1.446 119.712 118.600 -0.557 0.000 3.349 49 c HA -0.162 4.407 4.570 -0.003 0.000 0.275 49 c C 0.194 174.136 174.090 -0.246 0.000 1.322 49 c CA -0.089 56.105 56.329 -0.225 0.000 2.261 49 c CB -3.005 39.497 42.510 -0.013 0.000 1.446 49 c HN 0.504 nan 8.230 nan 0.000 0.533 50 F N 0.478 120.406 119.950 -0.037 0.000 2.504 50 F HA 0.414 4.939 4.527 -0.003 0.000 0.369 50 F C 1.144 176.880 175.800 -0.105 0.000 1.082 50 F CA -0.091 57.758 58.000 -0.252 0.000 1.216 50 F CB -0.030 38.818 39.000 -0.253 0.000 1.108 50 F HN 0.495 nan 8.300 nan 0.000 0.554 51 Y N 0.293 120.722 120.300 0.215 0.000 3.054 51 Y HA -0.297 4.251 4.550 -0.003 0.000 0.210 51 Y C 0.880 176.872 175.900 0.153 0.000 1.212 51 Y CA 0.552 58.743 58.100 0.152 0.000 1.118 51 Y CB -2.423 36.061 38.460 0.040 0.000 1.292 51 Y HN 0.678 nan 8.280 nan 0.000 0.533 52 T N -0.461 114.261 114.554 0.279 0.000 2.882 52 T HA 0.395 4.743 4.350 -0.003 0.000 0.287 52 T C 1.319 176.157 174.700 0.230 0.000 1.014 52 T CA 0.201 62.444 62.100 0.238 0.000 1.049 52 T CB 0.913 69.921 68.868 0.235 0.000 1.001 52 T HN 0.452 nan 8.240 nan 0.000 0.525 53 T N -0.111 114.538 114.554 0.158 0.000 3.023 53 T HA 0.233 4.581 4.350 -0.003 0.000 0.253 53 T C 0.258 175.040 174.700 0.136 0.000 1.038 53 T CA -0.455 61.714 62.100 0.115 0.000 0.962 53 T CB -0.008 68.894 68.868 0.055 0.000 1.018 53 T HN 0.485 nan 8.240 nan 0.000 0.521 54 D N 3.331 123.799 120.400 0.113 0.000 2.364 54 D HA 0.191 4.829 4.640 -0.003 0.000 0.236 54 D C 1.085 177.310 176.300 -0.125 0.000 1.221 54 D CA 0.624 54.615 54.000 -0.016 0.000 0.891 54 D CB 0.788 41.561 40.800 -0.045 0.000 1.190 54 D HN 0.417 nan 8.370 nan 0.000 0.449 55 T N -2.862 111.360 114.554 -0.554 0.000 3.331 55 T HA 0.300 4.648 4.350 -0.003 0.000 0.282 55 T C 0.051 173.692 174.700 -1.765 0.000 1.010 55 T CA -0.683 60.562 62.100 -1.425 0.000 0.928 55 T CB -0.344 67.974 68.868 -0.916 0.000 1.154 55 T HN 0.530 nan 8.240 nan 0.000 0.516 56 E N -0.518 118.981 120.200 -1.169 0.000 2.429 56 E HA 0.655 5.003 4.350 -0.003 0.000 0.276 56 E C -1.778 174.714 176.600 -0.181 0.000 0.953 56 E CA -1.323 54.683 56.400 -0.656 0.000 0.787 56 E CB 1.797 31.293 29.700 -0.340 0.000 1.307 56 E HN 0.132 nan 8.360 nan 0.000 0.458 57 c N 1.969 120.601 118.600 0.053 0.000 2.705 57 c HA 0.355 4.923 4.570 -0.003 0.000 0.369 57 c C -1.310 172.796 174.090 0.027 0.000 1.069 57 c CA -0.556 55.839 56.329 0.109 0.000 1.260 57 c CB 0.587 43.219 42.510 0.203 0.000 1.764 57 c HN 0.894 nan 8.230 nan 0.000 0.469 58 D N 3.413 123.825 120.400 0.019 0.000 2.390 58 D HA 0.357 4.995 4.640 -0.003 0.000 0.249 58 D C 0.405 176.726 176.300 0.034 0.000 1.144 58 D CA 0.208 54.222 54.000 0.023 0.000 0.880 58 D CB 0.720 41.540 40.800 0.033 0.000 1.182 58 D HN 0.649 nan 8.370 nan 0.000 0.451 59 L N 3.070 124.324 121.223 0.050 0.000 3.229 59 L HA 0.110 4.449 4.340 -0.003 0.000 0.286 59 L C 1.776 178.693 176.870 0.079 0.000 1.239 59 L CA -0.174 54.708 54.840 0.070 0.000 1.035 59 L CB 0.357 42.482 42.059 0.111 0.000 1.408 59 L HN 0.402 nan 8.230 nan 0.000 0.593 60 T N -0.454 114.153 114.554 0.090 0.000 2.699 60 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 60 T C 1.345 176.094 174.700 0.083 0.000 1.036 60 T CA 1.817 63.984 62.100 0.112 0.000 1.147 60 T CB -0.107 68.839 68.868 0.130 0.000 0.862 60 T HN 0.391 nan 8.240 nan 0.000 0.446 61 D N 0.850 121.294 120.400 0.072 0.000 2.144 61 D HA -0.107 4.531 4.640 -0.003 0.000 0.199 61 D C 2.149 178.472 176.300 0.039 0.000 0.984 61 D CA 0.911 54.945 54.000 0.057 0.000 0.834 61 D CB -0.039 40.798 40.800 0.061 0.000 0.955 61 D HN 0.398 nan 8.370 nan 0.000 0.465 62 E N 1.023 121.242 120.200 0.031 0.000 2.033 62 E HA -0.083 4.265 4.350 -0.003 0.000 0.189 62 E C 2.487 179.042 176.600 -0.076 0.000 0.979 62 E CA 0.340 56.752 56.400 0.021 0.000 0.802 62 E CB -0.452 29.274 29.700 0.044 0.000 0.763 62 E HN 0.458 nan 8.360 nan 0.000 0.449 63 I N -0.307 120.131 120.570 -0.220 0.000 2.676 63 I HA -0.120 4.048 4.170 -0.003 0.000 0.259 63 I C 2.040 178.101 176.117 -0.093 0.000 1.194 63 I CA 0.739 61.764 61.300 -0.457 0.000 1.473 63 I CB -0.689 37.099 38.000 -0.354 0.000 1.096 63 I HN -0.057 nan 8.210 nan 0.000 0.443 64 V N -1.848 118.054 119.914 -0.019 0.000 3.573 64 V HA 0.114 4.232 4.120 -0.003 0.000 0.270 64 V C 2.161 178.229 176.094 -0.044 0.000 1.221 64 V CA 0.749 63.019 62.300 -0.050 0.000 1.163 64 V CB -1.349 30.458 31.823 -0.027 0.000 0.847 64 V HN 0.382 nan 8.190 nan 0.000 0.468 65 K N 0.765 121.172 120.400 0.013 0.000 2.097 65 K HA -0.038 4.280 4.320 -0.003 0.000 0.205 65 K C 0.525 177.142 176.600 0.029 0.000 1.050 65 K CA 1.537 57.839 56.287 0.026 0.000 0.938 65 K CB 0.053 32.593 32.500 0.066 0.000 0.718 65 K HN 0.544 nan 8.250 nan 0.000 0.442 66 D N -0.513 119.948 120.400 0.102 0.000 2.323 66 D HA 0.012 4.650 4.640 -0.003 0.000 0.242 66 D C 0.463 176.845 176.300 0.137 0.000 1.347 66 D CA -0.297 53.741 54.000 0.063 0.000 0.988 66 D CB 1.471 42.294 40.800 0.039 0.000 1.314 66 D HN -0.102 nan 8.370 nan 0.000 0.564 67 V N 1.599 121.525 119.914 0.020 0.000 3.241 67 V HA 0.013 4.131 4.120 -0.003 0.000 0.269 67 V C 1.421 177.607 176.094 0.154 0.000 1.151 67 V CA 1.030 63.383 62.300 0.089 0.000 1.158 67 V CB -0.525 31.227 31.823 -0.118 0.000 0.764 67 V HN 0.306 nan 8.190 nan 0.000 0.508 68 K N -0.528 119.884 120.400 0.020 0.000 2.367 68 K HA 0.198 4.516 4.320 -0.003 0.000 0.194 68 K C 0.818 177.380 176.600 -0.063 0.000 1.027 68 K CA -0.206 56.051 56.287 -0.051 0.000 1.075 68 K CB 0.184 32.565 32.500 -0.198 0.000 0.845 68 K HN 0.483 nan 8.250 nan 0.000 0.529 69 Q N 0.723 120.481 119.800 -0.070 0.000 2.396 69 Q HA 0.111 4.450 4.340 -0.003 0.000 0.221 69 Q C -0.216 175.622 176.000 -0.270 0.000 1.025 69 Q CA 0.584 56.226 55.803 -0.269 0.000 0.946 69 Q CB 1.112 29.504 28.738 -0.577 0.000 1.224 69 Q HN -0.064 nan 8.270 nan 0.000 0.539 70 T N 2.124 116.467 114.554 -0.351 0.000 2.788 70 T HA 0.436 4.784 4.350 -0.003 0.000 0.296 70 T C -0.786 173.735 174.700 -0.298 0.000 1.009 70 T CA -0.341 61.628 62.100 -0.218 0.000 0.949 70 T CB -0.019 68.762 68.868 -0.144 0.000 0.946 70 T HN 0.203 nan 8.240 nan 0.000 0.453 71 Y N 2.362 122.620 120.300 -0.070 0.000 2.352 71 Y HA 0.616 5.164 4.550 -0.003 0.000 0.326 71 Y C 0.147 176.097 175.900 0.083 0.000 1.166 71 Y CA -1.361 56.742 58.100 0.005 0.000 1.182 71 Y CB 1.009 39.504 38.460 0.058 0.000 1.216 71 Y HN 0.299 nan 8.280 nan 0.000 0.474 72 L N 2.445 123.859 121.223 0.317 0.000 2.381 72 L HA 0.877 5.215 4.340 -0.003 0.000 0.268 72 L C -1.112 176.099 176.870 0.568 0.000 0.997 72 L CA -0.591 54.498 54.840 0.415 0.000 0.818 72 L CB 1.507 43.753 42.059 0.312 0.000 1.310 72 L HN 0.787 nan 8.230 nan 0.000 0.416 73 A N 5.421 128.579 122.820 0.563 0.000 2.384 73 A HA 0.958 5.276 4.320 -0.003 0.000 0.312 73 A C -0.963 176.690 177.584 0.114 0.000 1.113 73 A CA -0.703 51.548 52.037 0.358 0.000 0.779 73 A CB 1.739 20.818 19.000 0.131 0.000 1.307 73 A HN 0.813 nan 8.150 nan 0.000 0.436 74 R N -0.269 120.174 120.500 -0.096 0.000 2.774 74 R HA 0.792 5.130 4.340 -0.003 0.000 0.272 74 R C -1.950 174.039 176.300 -0.519 0.000 1.000 74 R CA -0.819 55.078 56.100 -0.339 0.000 0.906 74 R CB 1.767 31.749 30.300 -0.530 0.000 1.227 74 R HN 0.345 nan 8.270 nan 0.000 0.468 75 V N 2.197 121.708 119.914 -0.671 0.000 2.483 75 V HA 0.472 4.590 4.120 -0.003 0.000 0.297 75 V C -1.067 174.646 176.094 -0.636 0.000 1.027 75 V CA -0.615 61.247 62.300 -0.729 0.000 0.855 75 V CB 1.336 32.450 31.823 -1.182 0.000 0.995 75 V HN 0.548 nan 8.190 nan 0.000 0.424 76 F N 1.704 121.495 119.950 -0.263 0.000 2.432 76 F HA 0.627 5.152 4.527 -0.003 0.000 0.329 76 F C 0.795 176.409 175.800 -0.310 0.000 1.076 76 F CA -0.329 57.483 58.000 -0.314 0.000 1.018 76 F CB 1.916 40.639 39.000 -0.461 0.000 1.201 76 F HN 0.345 nan 8.300 nan 0.000 0.489 77 S N 1.538 117.118 115.700 -0.200 0.000 2.478 77 S HA 0.629 5.097 4.470 -0.003 0.000 0.312 77 S C -1.545 172.886 174.600 -0.283 0.000 1.094 77 S CA -0.683 57.473 58.200 -0.074 0.000 1.081 77 S CB 0.606 63.856 63.200 0.083 0.000 1.007 77 S HN 0.404 nan 8.310 nan 0.000 0.475 78 Y N 0.856 121.226 120.300 0.117 0.000 2.477 78 Y HA 0.433 4.981 4.550 -0.003 0.000 0.347 78 Y C -2.711 173.205 175.900 0.025 0.000 0.981 78 Y CA -2.843 55.314 58.100 0.095 0.000 1.033 78 Y CB 0.739 39.285 38.460 0.143 0.000 1.245 78 Y HN 0.407 nan 8.280 nan 0.000 0.455 79 P HA -0.052 nan 4.420 nan 0.000 0.257 79 P C -0.545 176.792 177.300 0.062 0.000 1.162 79 P CA 0.471 63.620 63.100 0.081 0.000 0.762 79 P CB 0.292 32.030 31.700 0.064 0.000 0.753 80 A N 4.074 126.910 122.820 0.026 0.000 2.488 80 A HA 0.481 4.799 4.320 -0.003 0.000 0.249 80 A C 1.545 179.114 177.584 -0.025 0.000 1.083 80 A CA 0.928 52.964 52.037 -0.003 0.000 0.768 80 A CB -0.828 18.167 19.000 -0.008 0.000 1.017 80 A HN 0.795 nan 8.150 nan 0.000 0.496 81 G N 1.931 110.693 108.800 -0.064 0.000 4.391 81 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.210 81 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.210 81 G C 0.519 175.368 174.900 -0.086 0.000 1.547 81 G CA 0.325 45.384 45.100 -0.069 0.000 1.103 81 G HN 1.110 nan 8.290 nan 0.000 0.637 82 N N 1.767 120.440 118.700 -0.045 0.000 2.807 82 N HA 0.443 5.181 4.740 -0.003 0.000 0.259 82 N C 1.197 176.692 175.510 -0.025 0.000 1.149 82 N CA 0.471 53.500 53.050 -0.035 0.000 1.042 82 N CB 0.853 39.343 38.487 0.005 0.000 1.367 82 N HN 0.265 nan 8.380 nan 0.000 0.516 83 V N 1.587 121.408 119.914 -0.155 0.000 3.444 83 V HA -0.026 4.093 4.120 -0.003 0.000 0.271 83 V C 0.888 176.892 176.094 -0.149 0.000 1.188 83 V CA 1.095 63.211 62.300 -0.306 0.000 1.168 83 V CB -0.325 31.084 31.823 -0.690 0.000 0.810 83 V HN 0.510 nan 8.190 nan 0.000 0.500 84 E N -0.471 119.708 120.200 -0.036 0.000 2.496 84 E HA 0.225 4.573 4.350 -0.003 0.000 0.200 84 E C 0.537 177.191 176.600 0.090 0.000 1.016 84 E CA -0.065 56.349 56.400 0.024 0.000 0.962 84 E CB 0.557 30.251 29.700 -0.011 0.000 1.071 84 E HN 0.395 nan 8.360 nan 0.000 0.457 85 S N 0.764 116.558 115.700 0.156 0.000 2.576 85 S HA 0.321 4.789 4.470 -0.003 0.000 0.276 85 S C 0.267 174.968 174.600 0.168 0.000 1.339 85 S CA 0.238 58.528 58.200 0.150 0.000 1.039 85 S CB 1.182 64.477 63.200 0.158 0.000 0.902 85 S HN 0.023 nan 8.310 nan 0.000 0.516 86 T N 1.286 115.906 114.554 0.110 0.000 2.956 86 T HA 0.585 4.933 4.350 -0.003 0.000 0.312 86 T C 0.279 175.021 174.700 0.071 0.000 1.151 86 T CA -0.491 61.666 62.100 0.096 0.000 1.024 86 T CB 1.406 70.323 68.868 0.081 0.000 1.140 86 T HN 0.705 nan 8.240 nan 0.000 0.473 87 G N 0.809 109.649 108.800 0.066 0.000 2.543 87 G HA2 0.411 4.369 3.960 -0.003 0.000 0.290 87 G HA3 0.411 4.369 3.960 -0.003 0.000 0.290 87 G C 1.256 176.181 174.900 0.041 0.000 1.310 87 G CA -0.367 44.760 45.100 0.045 0.000 1.025 87 G HN 0.726 nan 8.290 nan 0.000 0.502 88 S N -0.129 115.589 115.700 0.030 0.000 2.434 88 S HA -0.231 4.237 4.470 -0.003 0.000 0.243 88 S C 2.205 176.824 174.600 0.032 0.000 1.045 88 S CA 1.561 59.777 58.200 0.027 0.000 1.019 88 S CB -0.244 62.967 63.200 0.019 0.000 0.811 88 S HN 0.876 nan 8.310 nan 0.000 0.485 89 A N 0.230 123.074 122.820 0.040 0.000 2.307 89 A HA 0.534 4.852 4.320 -0.003 0.000 0.218 89 A C 1.592 179.208 177.584 0.053 0.000 1.228 89 A CA 0.532 52.597 52.037 0.046 0.000 0.857 89 A CB -0.847 18.187 19.000 0.057 0.000 0.897 89 A HN 0.898 nan 8.150 nan 0.000 0.495 90 G N -0.424 108.407 108.800 0.052 0.000 2.203 90 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.263 90 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.263 90 G C -0.133 174.807 174.900 0.067 0.000 1.012 90 G CA 0.776 45.908 45.100 0.053 0.000 0.749 90 G HN 0.655 nan 8.290 nan 0.000 0.512 91 E N 0.293 120.545 120.200 0.087 0.000 2.312 91 E HA 0.449 4.797 4.350 -0.003 0.000 0.267 91 E C -2.503 174.189 176.600 0.152 0.000 0.894 91 E CA -2.236 54.233 56.400 0.115 0.000 0.773 91 E CB 2.551 32.332 29.700 0.135 0.000 1.241 91 E HN 0.137 nan 8.360 nan 0.000 0.432 92 P HA 0.024 nan 4.420 nan 0.000 0.271 92 P C -0.450 177.006 177.300 0.261 0.000 1.218 92 P CA -0.509 62.714 63.100 0.206 0.000 0.780 92 P CB 0.696 32.521 31.700 0.208 0.000 0.901 93 L N 4.921 126.212 121.223 0.114 0.000 2.485 93 L HA 0.151 4.489 4.340 -0.003 0.000 0.275 93 L C -0.206 176.674 176.870 0.017 0.000 1.207 93 L CA 0.414 55.273 54.840 0.032 0.000 0.855 93 L CB -0.807 41.237 42.059 -0.025 0.000 1.114 93 L HN 0.446 nan 8.230 nan 0.000 0.485 94 Y N 1.644 121.795 120.300 -0.249 0.000 2.728 94 Y HA 0.869 5.417 4.550 -0.003 0.000 0.330 94 Y C -1.093 174.586 175.900 -0.367 0.000 1.234 94 Y CA -1.345 56.460 58.100 -0.491 0.000 1.070 94 Y CB 1.055 38.917 38.460 -0.997 0.000 1.300 94 Y HN 0.559 nan 8.280 nan 0.000 0.467 95 E N 0.693 120.707 120.200 -0.310 0.000 2.352 95 E HA 0.407 4.755 4.350 -0.003 0.000 0.280 95 E C -1.955 174.559 176.600 -0.144 0.000 0.930 95 E CA -0.748 55.492 56.400 -0.266 0.000 0.765 95 E CB 1.491 31.057 29.700 -0.224 0.000 1.219 95 E HN 0.691 nan 8.360 nan 0.000 0.434 96 N N 0.731 119.400 118.700 -0.051 0.000 2.508 96 N HA 0.340 5.078 4.740 -0.003 0.000 0.285 96 N C -0.323 175.196 175.510 0.014 0.000 1.144 96 N CA -0.249 52.811 53.050 0.017 0.000 0.978 96 N CB 1.378 39.931 38.487 0.109 0.000 1.180 96 N HN 0.582 nan 8.380 nan 0.000 0.484 97 S N 0.427 116.172 115.700 0.074 0.000 2.686 97 S HA 0.537 5.005 4.470 -0.003 0.000 0.270 97 S C -2.513 172.247 174.600 0.266 0.000 1.194 97 S CA -1.013 57.265 58.200 0.131 0.000 0.990 97 S CB 0.465 63.749 63.200 0.140 0.000 1.029 97 S HN 0.244 nan 8.310 nan 0.000 0.560 98 P HA 0.202 nan 4.420 nan 0.000 0.269 98 P C -0.437 177.132 177.300 0.448 0.000 1.217 98 P CA -0.162 63.169 63.100 0.384 0.000 0.783 98 P CB 0.193 32.133 31.700 0.400 0.000 0.898 99 E N 0.470 120.810 120.200 0.233 0.000 2.390 99 E HA 0.344 4.692 4.350 -0.003 0.000 0.261 99 E C -0.916 175.674 176.600 -0.017 0.000 1.076 99 E CA 0.075 56.550 56.400 0.125 0.000 0.905 99 E CB 0.320 30.060 29.700 0.066 0.000 0.984 99 E HN 0.305 nan 8.360 nan 0.000 0.427 100 F N 0.901 120.621 119.950 -0.384 0.000 2.607 100 F HA 0.240 4.765 4.527 -0.003 0.000 0.322 100 F C -1.166 174.490 175.800 -0.240 0.000 1.176 100 F CA -0.460 57.191 58.000 -0.580 0.000 0.977 100 F CB 1.796 39.824 39.000 -1.620 0.000 1.242 100 F HN 0.161 nan 8.300 nan 0.000 0.465 101 T N 8.491 122.644 114.554 -0.668 0.000 2.874 101 T HA 0.253 4.601 4.350 -0.003 0.000 0.321 101 T C -2.088 172.216 174.700 -0.661 0.000 1.075 101 T CA -1.257 60.601 62.100 -0.405 0.000 0.966 101 T CB 1.439 70.190 68.868 -0.195 0.000 1.001 101 T HN 0.329 nan 8.240 nan 0.000 0.476 102 P HA -0.190 nan 4.420 nan 0.000 0.215 102 P C 1.140 178.484 177.300 0.074 0.000 1.163 102 P CA 0.975 63.910 63.100 -0.275 0.000 0.894 102 P CB 0.033 31.930 31.700 0.329 0.000 0.791 103 Y N -0.274 120.133 120.300 0.179 0.000 2.256 103 Y HA -0.147 4.401 4.550 -0.002 0.000 0.288 103 Y C 1.918 177.921 175.900 0.170 0.000 1.155 103 Y CA 1.516 59.794 58.100 0.297 0.000 1.203 103 Y CB -0.630 37.936 38.460 0.176 0.000 0.980 103 Y HN -0.148 nan 8.280 nan 0.000 0.530 104 L N -1.188 120.070 121.223 0.059 0.000 2.556 104 L HA 0.093 4.431 4.340 -0.003 0.000 0.226 104 L C 1.368 178.158 176.870 -0.134 0.000 1.089 104 L CA 0.500 55.317 54.840 -0.038 0.000 0.864 104 L CB 0.058 42.120 42.059 0.005 0.000 1.067 104 L HN 0.093 nan 8.230 nan 0.000 0.477 105 E N -1.372 118.691 120.200 -0.228 0.000 2.514 105 E HA 0.058 4.407 4.350 -0.003 0.000 0.215 105 E C 0.534 177.101 176.600 -0.054 0.000 0.946 105 E CA -0.084 56.218 56.400 -0.163 0.000 1.038 105 E CB 0.900 30.471 29.700 -0.214 0.000 1.069 105 E HN 0.029 nan 8.360 nan 0.000 0.503 106 T N 1.620 116.086 114.554 -0.146 0.000 2.901 106 T HA 0.066 4.415 4.350 -0.003 0.000 0.301 106 T C 0.148 174.758 174.700 -0.151 0.000 1.012 106 T CA -0.378 61.672 62.100 -0.084 0.000 1.135 106 T CB 0.257 68.865 68.868 -0.434 0.000 0.936 106 T HN -0.019 nan 8.240 nan 0.000 0.539 107 N N 4.824 123.480 118.700 -0.074 0.000 2.483 107 N HA 0.115 4.853 4.740 -0.003 0.000 0.264 107 N C -0.061 175.369 175.510 -0.133 0.000 1.197 107 N CA -0.044 52.951 53.050 -0.092 0.000 0.927 107 N CB 0.665 39.127 38.487 -0.042 0.000 1.065 107 N HN 0.549 nan 8.380 nan 0.000 0.461 108 L N 1.133 122.261 121.223 -0.158 0.000 2.452 108 L HA 0.253 4.591 4.340 -0.003 0.000 0.267 108 L C 1.652 178.475 176.870 -0.078 0.000 1.188 108 L CA -0.366 54.388 54.840 -0.144 0.000 0.821 108 L CB 0.357 42.285 42.059 -0.218 0.000 1.102 108 L HN 0.471 nan 8.230 nan 0.000 0.470 130 E N 0.992 121.247 120.200 0.091 0.000 2.415 130 E HA 0.134 4.482 4.350 -0.003 0.000 0.260 130 E C 0.052 176.713 176.600 0.100 0.000 1.016 130 E CA 0.191 56.642 56.400 0.085 0.000 0.924 130 E CB 0.567 30.328 29.700 0.102 0.000 0.961 130 E HN 0.148 nan 8.360 nan 0.000 0.459 131 R N 1.499 122.038 120.500 0.065 0.000 2.543 131 R HA 0.181 4.519 4.340 -0.003 0.000 0.277 131 R C 0.480 176.822 176.300 0.071 0.000 1.074 131 R CA -0.381 55.764 56.100 0.074 0.000 1.076 131 R CB 0.141 30.453 30.300 0.021 0.000 0.993 131 R HN 0.397 nan 8.270 nan 0.000 0.459 132 T N -0.970 113.675 114.554 0.152 0.000 2.893 132 T HA 0.239 4.587 4.350 -0.003 0.000 0.279 132 T C 0.960 175.782 174.700 0.203 0.000 0.991 132 T CA -1.117 61.115 62.100 0.220 0.000 0.950 132 T CB 0.720 69.823 68.868 0.392 0.000 1.223 132 T HN 0.355 nan 8.240 nan 0.000 0.585 133 L N 0.489 121.880 121.223 0.281 0.000 2.591 133 L HA 0.245 4.583 4.340 -0.003 0.000 0.228 133 L C 0.495 177.617 176.870 0.420 0.000 1.133 133 L CA 0.421 55.480 54.840 0.364 0.000 0.880 133 L CB -0.521 41.709 42.059 0.284 0.000 1.033 133 L HN 0.502 nan 8.230 nan 0.000 0.450 134 V N 2.079 122.122 119.914 0.214 0.000 2.446 134 V HA 0.074 4.192 4.120 -0.003 0.000 0.276 134 V C 0.751 176.871 176.094 0.042 0.000 1.030 134 V CA -0.140 62.155 62.300 -0.009 0.000 1.033 134 V CB 0.407 32.066 31.823 -0.274 0.000 0.993 134 V HN 0.322 nan 8.190 nan 0.000 0.477 135 R N 4.710 125.165 120.500 -0.075 0.000 2.540 135 R HA 0.692 5.030 4.340 -0.003 0.000 0.287 135 R C -0.221 175.991 176.300 -0.147 0.000 0.980 135 R CA -0.853 55.117 56.100 -0.217 0.000 0.966 135 R CB 1.998 32.052 30.300 -0.411 0.000 1.106 135 R HN 0.620 nan 8.270 nan 0.000 0.480 136 R N 1.866 122.288 120.500 -0.130 0.000 2.513 136 R HA 0.101 4.439 4.340 -0.003 0.000 0.301 136 R C -0.636 175.605 176.300 -0.099 0.000 0.968 136 R CA -0.478 55.565 56.100 -0.095 0.000 0.872 136 R CB 0.783 31.043 30.300 -0.068 0.000 1.177 136 R HN 0.794 nan 8.270 nan 0.000 0.444 137 N N 3.481 122.129 118.700 -0.087 0.000 2.740 137 N HA -0.249 4.489 4.740 -0.003 0.000 0.248 137 N C -0.601 174.848 175.510 -0.102 0.000 1.062 137 N CA 1.306 54.310 53.050 -0.076 0.000 0.704 137 N CB -0.831 37.624 38.487 -0.055 0.000 0.968 137 N HN 1.005 nan 8.380 nan 0.000 0.547 138 N N -2.822 115.790 118.700 -0.147 0.000 2.922 138 N HA -0.237 4.501 4.740 -0.003 0.000 0.224 138 N C 0.030 175.346 175.510 -0.322 0.000 0.833 138 N CA 1.912 54.832 53.050 -0.217 0.000 1.103 138 N CB -1.335 37.068 38.487 -0.141 0.000 1.000 138 N HN 0.679 nan 8.380 nan 0.000 0.621 139 T N 0.176 114.600 114.554 -0.217 0.000 2.898 139 T HA 0.426 4.774 4.350 -0.003 0.000 0.301 139 T C 0.051 174.605 174.700 -0.243 0.000 1.049 139 T CA -0.260 61.736 62.100 -0.173 0.000 1.095 139 T CB 0.043 68.883 68.868 -0.048 0.000 0.976 139 T HN 0.067 nan 8.240 nan 0.000 0.539 140 F N 3.070 123.026 119.950 0.010 0.000 2.375 140 F HA 0.468 4.994 4.527 -0.003 0.000 0.333 140 F C 0.560 176.366 175.800 0.009 0.000 1.104 140 F CA -0.730 57.278 58.000 0.012 0.000 1.149 140 F CB 0.692 39.710 39.000 0.029 0.000 1.190 140 F HN 0.289 nan 8.300 nan 0.000 0.533 141 L N 2.090 123.428 121.223 0.191 0.000 2.343 141 L HA 0.484 4.822 4.340 -0.003 0.000 0.275 141 L C 0.217 177.166 176.870 0.132 0.000 1.056 141 L CA -0.742 54.160 54.840 0.103 0.000 0.804 141 L CB 1.657 43.728 42.059 0.020 0.000 1.203 141 L HN 0.716 nan 8.230 nan 0.000 0.440 142 S N 1.150 116.919 115.700 0.114 0.000 2.713 142 S HA 0.325 4.793 4.470 -0.003 0.000 0.283 142 S C 0.973 175.671 174.600 0.163 0.000 1.161 142 S CA -0.739 57.543 58.200 0.138 0.000 0.999 142 S CB 1.431 64.703 63.200 0.120 0.000 1.039 142 S HN 0.496 nan 8.310 nan 0.000 0.548 143 L N 0.736 122.098 121.223 0.232 0.000 2.030 143 L HA -0.173 4.165 4.340 -0.003 0.000 0.222 143 L C 2.859 179.947 176.870 0.363 0.000 1.082 143 L CA 2.194 57.251 54.840 0.362 0.000 0.785 143 L CB -0.932 41.338 42.059 0.350 0.000 0.895 143 L HN 0.860 nan 8.230 nan 0.000 0.439 144 R N -0.232 120.424 120.500 0.259 0.000 2.115 144 R HA -0.116 4.222 4.340 -0.003 0.000 0.230 144 R C 1.737 178.129 176.300 0.153 0.000 1.111 144 R CA 1.469 57.701 56.100 0.221 0.000 0.976 144 R CB -0.623 29.779 30.300 0.172 0.000 0.870 144 R HN 0.434 nan 8.270 nan 0.000 0.445 145 D N -0.856 119.607 120.400 0.106 0.000 2.178 145 D HA -0.086 4.552 4.640 -0.003 0.000 0.202 145 D C 1.678 177.978 176.300 0.000 0.000 0.974 145 D CA 1.202 55.232 54.000 0.051 0.000 0.841 145 D CB 0.021 40.841 40.800 0.035 0.000 0.953 145 D HN 0.121 nan 8.370 nan 0.000 0.478 146 V N -0.366 119.510 119.914 -0.063 0.000 2.725 146 V HA -0.045 4.074 4.120 -0.003 0.000 0.247 146 V C 1.285 177.188 176.094 -0.318 0.000 1.058 146 V CA 0.948 63.081 62.300 -0.278 0.000 1.080 146 V CB -0.312 31.211 31.823 -0.499 0.000 0.713 146 V HN 0.048 nan 8.190 nan 0.000 0.465 147 F N 0.429 120.499 119.950 0.200 0.000 2.678 147 F HA 0.605 5.131 4.527 -0.003 0.000 0.305 147 F C 1.570 177.460 175.800 0.149 0.000 1.090 147 F CA 0.112 58.222 58.000 0.183 0.000 1.272 147 F CB -0.340 38.693 39.000 0.054 0.000 1.060 147 F HN 0.226 nan 8.300 nan 0.000 0.576 148 G N 1.131 110.073 108.800 0.236 0.000 2.806 148 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.236 148 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.236 148 G C 0.260 175.254 174.900 0.157 0.000 1.387 148 G CA -0.445 44.752 45.100 0.162 0.000 0.884 148 G HN 0.232 nan 8.290 nan 0.000 0.560 149 K N 1.161 121.629 120.400 0.113 0.000 2.715 149 K HA 0.132 4.450 4.320 -0.003 0.000 0.248 149 K C -0.075 176.580 176.600 0.092 0.000 1.276 149 K CA 0.944 57.288 56.287 0.095 0.000 1.209 149 K CB -0.754 31.789 32.500 0.071 0.000 1.509 149 K HN 0.544 nan 8.250 nan 0.000 0.261 150 D N 0.804 121.270 120.400 0.110 0.000 2.310 150 D HA -0.046 4.592 4.640 -0.003 0.000 0.470 150 D C -0.113 176.238 176.300 0.086 0.000 1.038 150 D CA -0.299 53.761 54.000 0.101 0.000 1.012 150 D CB 0.148 41.028 40.800 0.133 0.000 1.458 150 D HN 0.250 nan 8.370 nan 0.000 0.457 151 L N 2.864 124.148 121.223 0.101 0.000 2.350 151 L HA 0.499 4.837 4.340 -0.003 0.000 0.275 151 L C -0.482 176.401 176.870 0.022 0.000 1.099 151 L CA -0.401 54.448 54.840 0.016 0.000 0.808 151 L CB 0.667 42.764 42.059 0.063 0.000 1.149 151 L HN 0.001 nan 8.230 nan 0.000 0.442 152 I N 1.351 121.884 120.570 -0.063 0.000 2.828 152 I HA 0.496 4.664 4.170 -0.003 0.000 0.302 152 I C -1.575 174.490 176.117 -0.088 0.000 1.101 152 I CA -0.888 60.416 61.300 0.008 0.000 1.031 152 I CB 2.041 40.046 38.000 0.008 0.000 1.231 152 I HN 0.515 nan 8.210 nan 0.000 0.427 153 Y N 1.383 121.677 120.300 -0.010 0.000 2.376 153 Y HA 0.428 4.976 4.550 -0.003 0.000 0.340 153 Y C 0.322 176.221 175.900 -0.002 0.000 0.965 153 Y CA -0.527 57.565 58.100 -0.012 0.000 1.078 153 Y CB 2.462 40.919 38.460 -0.004 0.000 1.193 153 Y HN 0.544 nan 8.280 nan 0.000 0.452 154 T N 4.627 119.253 114.554 0.119 0.000 2.901 154 T HA 0.080 4.428 4.350 -0.003 0.000 0.301 154 T C 0.603 175.365 174.700 0.104 0.000 1.012 154 T CA -0.105 62.046 62.100 0.085 0.000 1.135 154 T CB 0.879 69.769 68.868 0.037 0.000 0.936 154 T HN 0.587 nan 8.240 nan 0.000 0.539 155 L N 2.853 124.128 121.223 0.087 0.000 2.445 155 L HA 0.413 4.751 4.340 -0.003 0.000 0.207 155 L C 0.956 177.864 176.870 0.063 0.000 1.053 155 L CA 1.077 55.959 54.840 0.069 0.000 0.841 155 L CB 0.032 42.139 42.059 0.081 0.000 1.074 155 L HN 0.898 nan 8.230 nan 0.000 0.479 156 Y N -3.355 116.834 120.300 -0.185 0.000 2.728 156 Y HA -0.021 4.527 4.550 -0.003 0.000 0.329 156 Y C -0.687 174.865 175.900 -0.580 0.000 0.876 156 Y CA -0.442 57.396 58.100 -0.437 0.000 0.876 156 Y CB 0.118 38.192 38.460 -0.643 0.000 1.370 156 Y HN -0.012 nan 8.280 nan 0.000 0.543 189 V N 0.720 120.650 119.914 0.027 0.000 2.644 189 V HA 0.817 4.935 4.120 -0.003 0.000 0.295 189 V C -0.144 176.027 176.094 0.128 0.000 1.053 189 V CA -0.369 61.996 62.300 0.109 0.000 0.987 189 V CB 1.525 33.431 31.823 0.139 0.000 1.006 189 V HN 0.978 nan 8.190 nan 0.000 0.472 190 Q N 1.885 121.778 119.800 0.154 0.000 2.289 190 Q HA 0.707 5.045 4.340 -0.003 0.000 0.270 190 Q C -0.734 175.212 176.000 -0.090 0.000 1.038 190 Q CA -0.637 55.188 55.803 0.037 0.000 0.812 190 Q CB 2.148 30.880 28.738 -0.010 0.000 1.300 190 Q HN 1.263 nan 8.270 nan 0.000 0.427 191 A N 2.348 124.968 122.820 -0.333 0.000 2.363 191 A HA 0.659 4.977 4.320 -0.003 0.000 0.270 191 A C -0.454 176.859 177.584 -0.452 0.000 1.121 191 A CA -0.303 51.247 52.037 -0.811 0.000 0.800 191 A CB 0.454 18.961 19.000 -0.821 0.000 1.052 191 A HN 0.602 nan 8.150 nan 0.000 0.493 192 V N 0.171 119.830 119.914 -0.425 0.000 2.841 192 V HA 0.674 4.792 4.120 -0.003 0.000 0.310 192 V C -0.821 175.087 176.094 -0.310 0.000 1.090 192 V CA -0.835 61.291 62.300 -0.290 0.000 0.930 192 V CB 1.917 33.634 31.823 -0.177 0.000 1.014 192 V HN 0.602 nan 8.190 nan 0.000 0.425 193 I N 5.000 125.392 120.570 -0.296 0.000 2.555 193 I HA 0.372 4.540 4.170 -0.003 0.000 0.275 193 I C -1.664 174.351 176.117 -0.171 0.000 1.082 193 I CA -2.026 59.101 61.300 -0.288 0.000 1.167 193 I CB 1.574 39.314 38.000 -0.433 0.000 1.312 193 I HN 0.532 nan 8.210 nan 0.000 0.493 194 P HA -0.047 nan 4.420 nan 0.000 0.230 194 P C 0.913 178.185 177.300 -0.047 0.000 1.158 194 P CA 0.756 63.813 63.100 -0.071 0.000 0.769 194 P CB 0.298 31.968 31.700 -0.050 0.000 0.807 195 S N -1.357 114.320 115.700 -0.038 0.000 2.562 195 S HA 0.100 4.568 4.470 -0.003 0.000 0.221 195 S C 1.084 175.673 174.600 -0.017 0.000 0.975 195 S CA -0.197 57.997 58.200 -0.010 0.000 0.918 195 S CB -0.352 62.864 63.200 0.026 0.000 0.772 195 S HN 0.136 nan 8.310 nan 0.000 0.531 196 R N 1.677 122.146 120.500 -0.052 0.000 2.539 196 R HA 0.276 4.614 4.340 -0.003 0.000 0.275 196 R C 1.482 177.756 176.300 -0.043 0.000 1.077 196 R CA 0.520 56.586 56.100 -0.057 0.000 1.097 196 R CB 0.470 30.707 30.300 -0.105 0.000 1.018 196 R HN 0.395 nan 8.270 nan 0.000 0.483 197 T N -1.865 112.669 114.554 -0.033 0.000 2.939 197 T HA 0.034 4.382 4.350 -0.003 0.000 0.254 197 T C 1.077 175.760 174.700 -0.029 0.000 1.041 197 T CA 0.261 62.347 62.100 -0.024 0.000 1.142 197 T CB -0.000 68.859 68.868 -0.015 0.000 0.874 197 T HN 0.395 nan 8.240 nan 0.000 0.452 198 V N -0.343 119.549 119.914 -0.037 0.000 3.019 198 V HA 0.666 4.785 4.120 -0.003 0.000 0.317 198 V C 0.514 176.573 176.094 -0.058 0.000 1.094 198 V CA -0.872 61.408 62.300 -0.034 0.000 1.000 198 V CB 1.099 32.912 31.823 -0.017 0.000 1.060 198 V HN 0.305 nan 8.190 nan 0.000 0.443 199 N N 0.697 119.366 118.700 -0.051 0.000 2.978 199 N HA -0.365 4.373 4.740 -0.003 0.000 0.217 199 N C 1.249 176.698 175.510 -0.101 0.000 0.185 199 N CA 3.138 56.146 53.050 -0.071 0.000 3.809 199 N CB -0.989 37.450 38.487 -0.080 0.000 0.981 199 N HN 0.980 nan 8.380 nan 0.000 0.263 200 R N -1.483 118.936 120.500 -0.135 0.000 1.408 200 R HA -0.275 4.063 4.340 -0.003 0.000 0.053 200 R C -0.549 175.646 176.300 -0.175 0.000 0.951 200 R CA 2.469 58.477 56.100 -0.153 0.000 1.922 200 R CB -1.239 28.997 30.300 -0.106 0.000 0.338 200 R HN 0.477 nan 8.270 nan 0.000 0.706 201 K N 1.564 121.882 120.400 -0.138 0.000 2.156 201 K HA 0.409 4.727 4.320 -0.003 0.000 0.254 201 K C 0.220 176.741 176.600 -0.132 0.000 0.950 201 K CA -0.042 56.163 56.287 -0.137 0.000 0.849 201 K CB 2.111 34.556 32.500 -0.092 0.000 1.100 201 K HN 0.274 nan 8.250 nan 0.000 0.434 202 S N 0.669 116.284 115.700 -0.142 0.000 2.552 202 S HA 0.167 4.635 4.470 -0.003 0.000 0.271 202 S C 0.641 175.201 174.600 -0.066 0.000 1.168 202 S CA -0.511 57.623 58.200 -0.110 0.000 1.026 202 S CB 0.820 63.946 63.200 -0.122 0.000 1.120 202 S HN 0.595 nan 8.310 nan 0.000 0.514 203 T N -0.469 114.059 114.554 -0.044 0.000 2.814 203 T HA 0.391 4.739 4.350 -0.003 0.000 0.284 203 T C -0.995 173.696 174.700 -0.016 0.000 0.998 203 T CA -0.432 61.652 62.100 -0.027 0.000 0.935 203 T CB -0.157 68.699 68.868 -0.020 0.000 1.167 203 T HN 0.681 nan 8.240 nan 0.000 0.545 204 D N 0.393 120.785 120.400 -0.012 0.000 2.217 204 D HA 0.693 5.331 4.640 -0.003 0.000 0.248 204 D C -0.649 175.650 176.300 -0.001 0.000 1.008 204 D CA -0.311 53.685 54.000 -0.006 0.000 0.914 204 D CB 1.693 42.480 40.800 -0.021 0.000 1.182 204 D HN 0.431 nan 8.370 nan 0.000 0.451 205 S N 0.000 115.704 115.700 0.006 0.000 2.498 205 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 205 S CA 0.000 58.201 58.200 0.001 0.000 1.107 205 S CB 0.000 63.212 63.200 0.020 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517