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 1wth_1_D DATA FIRST_RESID 4 DATA SEQUENCE LQRPGYPNLS VKLFDSYDAW SNNRFVELAA TITTLTMRDS LYGRNEGMLQ DATA SEQUENCE FYDSKNIHTK MDGNEIIQIS VANANDINNV KTRIYGCKHF SVSXXXXXXX DATA SEQUENCE IIAIELGTIH SIENLKFGRP FFPDAGESIK EMLGVIYQDR TLLTPAINAI DATA SEQUENCE NAYVPDIPWT STFENYLSYV REVALAVGSD KFVFVWQDIM GVNMMDYDMM DATA SEQUENCE INQEPYPMIV GEPSXXXXXX QELKYPLAYD FVWLTKSNPH KRDPMKNATI DATA SEQUENCE YAHSFLDSSI PMITTGKGEN SIVVSRSGAY SEMTYRNGYE EAIRLQTMAQ DATA SEQUENCE YDGYAKCSTI GNFNLTPGVK IIFNDSKNQF KTEFYVDEVI HELSNNNSVT DATA SEQUENCE HLYMFTNATK LETIDPVKVK NEFK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.846 176.870 -0.040 0.000 1.165 4 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 Q N 0.274 120.044 119.800 -0.050 0.000 2.353 5 Q HA 0.493 4.840 4.340 0.011 0.000 0.275 5 Q C -1.409 174.545 176.000 -0.076 0.000 1.029 5 Q CA -1.345 54.393 55.803 -0.108 0.000 0.848 5 Q CB 2.695 31.295 28.738 -0.229 0.000 1.390 5 Q HN 0.445 nan 8.270 nan 0.000 0.401 6 R N 0.140 120.598 120.500 -0.070 0.000 4.211 6 R HA -0.148 4.199 4.340 0.011 0.000 0.105 6 R C -2.632 173.710 176.300 0.071 0.000 0.348 6 R CA 0.197 56.295 56.100 -0.003 0.000 0.774 6 R CB -1.561 28.739 30.300 0.000 0.000 1.120 6 R HN 0.274 nan 8.270 nan 0.000 0.212 7 P HA 0.134 nan 4.420 nan 0.000 0.268 7 P C 0.809 178.169 177.300 0.099 0.000 1.208 7 P CA 0.983 64.130 63.100 0.079 0.000 0.777 7 P CB 0.814 32.544 31.700 0.050 0.000 0.875 8 G N 0.529 109.388 108.800 0.097 0.000 2.143 8 G HA2 -0.283 3.684 3.960 0.011 0.000 0.249 8 G HA3 -0.283 3.684 3.960 0.011 0.000 0.249 8 G C -0.270 174.707 174.900 0.129 0.000 0.981 8 G CA -0.303 44.839 45.100 0.070 0.000 0.665 8 G HN 0.561 nan 8.290 nan 0.000 0.528 9 Y N 3.010 123.339 120.300 0.048 0.000 2.393 9 Y HA 0.540 5.096 4.550 0.010 0.000 0.338 9 Y C -2.046 173.921 175.900 0.112 0.000 1.029 9 Y CA -2.491 55.649 58.100 0.067 0.000 1.239 9 Y CB 1.437 39.928 38.460 0.051 0.000 1.170 9 Y HN 0.135 nan 8.280 nan 0.000 0.515 10 P HA 0.212 nan 4.420 nan 0.000 0.297 10 P C -1.256 175.680 177.300 -0.607 0.000 1.319 10 P CA -0.554 62.417 63.100 -0.215 0.000 0.810 10 P CB 1.103 32.828 31.700 0.041 0.000 0.947 11 N N 2.425 120.895 118.700 -0.384 0.000 3.178 11 N HA 0.138 4.884 4.740 0.011 0.000 0.300 11 N C -0.008 175.365 175.510 -0.227 0.000 1.242 11 N CA -0.273 52.587 53.050 -0.316 0.000 1.192 11 N CB -0.735 37.677 38.487 -0.126 0.000 1.463 11 N HN 0.386 nan 8.380 nan 0.000 0.539 12 L N 0.792 121.876 121.223 -0.232 0.000 2.513 12 L HA 0.184 4.530 4.340 0.011 0.000 0.272 12 L C 0.176 176.985 176.870 -0.102 0.000 1.187 12 L CA 0.586 55.334 54.840 -0.152 0.000 0.895 12 L CB 0.516 42.516 42.059 -0.099 0.000 1.147 12 L HN 0.137 nan 8.230 nan 0.000 0.483 13 S N 4.493 120.130 115.700 -0.104 0.000 2.775 13 S HA 0.584 5.061 4.470 0.011 0.000 0.277 13 S C -1.231 173.319 174.600 -0.084 0.000 1.156 13 S CA -0.653 57.497 58.200 -0.084 0.000 1.081 13 S CB 0.648 63.789 63.200 -0.099 0.000 1.054 13 S HN 0.408 nan 8.310 nan 0.000 0.482 14 V N 7.249 127.123 119.914 -0.066 0.000 2.313 14 V HA 0.527 4.654 4.120 0.011 0.000 0.278 14 V C -0.299 175.742 176.094 -0.088 0.000 1.017 14 V CA -0.664 61.598 62.300 -0.064 0.000 0.823 14 V CB 1.193 32.981 31.823 -0.059 0.000 1.010 14 V HN 0.794 nan 8.190 nan 0.000 0.443 15 K N 5.382 125.722 120.400 -0.099 0.000 2.378 15 K HA 0.837 5.163 4.320 0.011 0.000 0.252 15 K C -1.325 175.204 176.600 -0.118 0.000 0.931 15 K CA -0.914 55.279 56.287 -0.156 0.000 0.794 15 K CB 2.847 35.078 32.500 -0.450 0.000 1.181 15 K HN 0.436 nan 8.250 nan 0.000 0.425 16 L N -0.836 120.286 121.223 -0.168 0.000 2.342 16 L HA 0.714 5.061 4.340 0.011 0.000 0.271 16 L C -1.161 175.619 176.870 -0.150 0.000 1.008 16 L CA -0.688 54.130 54.840 -0.037 0.000 0.818 16 L CB 0.567 42.590 42.059 -0.059 0.000 1.296 16 L HN 0.527 nan 8.230 nan 0.000 0.427 17 F N -0.086 119.938 119.950 0.123 0.000 2.546 17 F HA 0.469 5.003 4.527 0.011 0.000 0.320 17 F C 1.079 176.942 175.800 0.105 0.000 1.076 17 F CA -0.593 57.497 58.000 0.150 0.000 0.928 17 F CB 1.617 40.760 39.000 0.238 0.000 1.189 17 F HN 0.605 nan 8.300 nan 0.000 0.465 18 D N 0.286 120.837 120.400 0.252 0.000 2.363 18 D HA 0.018 4.664 4.640 0.011 0.000 0.220 18 D C 0.462 176.865 176.300 0.171 0.000 0.994 18 D CA 0.902 54.999 54.000 0.162 0.000 0.890 18 D CB 0.473 41.335 40.800 0.105 0.000 0.906 18 D HN 0.518 nan 8.370 nan 0.000 0.530 19 S N -1.695 114.139 115.700 0.224 0.000 2.671 19 S HA 0.032 4.509 4.470 0.011 0.000 0.270 19 S C 0.096 174.834 174.600 0.230 0.000 1.166 19 S CA -0.797 57.523 58.200 0.199 0.000 0.868 19 S CB 0.526 63.826 63.200 0.167 0.000 1.190 19 S HN -0.037 nan 8.310 nan 0.000 0.494 20 Y N 1.081 121.441 120.300 0.099 0.000 2.337 20 Y HA 0.105 4.662 4.550 0.011 0.000 0.293 20 Y C 2.000 178.005 175.900 0.175 0.000 1.123 20 Y CA 2.170 60.319 58.100 0.083 0.000 1.201 20 Y CB -0.411 38.055 38.460 0.010 0.000 1.011 20 Y HN 0.893 nan 8.280 nan 0.000 0.545 21 D N -0.019 120.483 120.400 0.170 0.000 2.097 21 D HA -0.183 4.463 4.640 0.011 0.000 0.195 21 D C 2.169 178.517 176.300 0.080 0.000 0.989 21 D CA 1.546 55.608 54.000 0.104 0.000 0.827 21 D CB -0.326 40.549 40.800 0.125 0.000 0.966 21 D HN 0.320 nan 8.370 nan 0.000 0.456 22 A N -0.894 122.014 122.820 0.147 0.000 2.125 22 A HA -0.088 4.238 4.320 0.011 0.000 0.219 22 A C 1.955 179.726 177.584 0.312 0.000 1.156 22 A CA 1.214 53.376 52.037 0.208 0.000 0.671 22 A CB -1.157 17.993 19.000 0.249 0.000 0.794 22 A HN 0.637 nan 8.150 nan 0.000 0.459 23 W N -0.419 120.834 121.300 -0.078 0.000 2.526 23 W HA 0.003 4.669 4.660 0.010 0.000 0.294 23 W C 2.684 178.983 176.519 -0.368 0.000 1.181 23 W CA 1.215 58.316 57.345 -0.406 0.000 1.373 23 W CB -0.206 28.791 29.460 -0.771 0.000 1.112 23 W HN 0.229 nan 8.180 nan 0.000 0.545 24 S N 0.638 116.259 115.700 -0.131 0.000 2.370 24 S HA -0.179 4.297 4.470 0.011 0.000 0.226 24 S C 1.238 175.759 174.600 -0.131 0.000 1.033 24 S CA 1.534 59.646 58.200 -0.147 0.000 1.011 24 S CB -0.626 62.498 63.200 -0.127 0.000 0.852 24 S HN 0.239 nan 8.310 nan 0.000 0.457 25 N N 2.236 120.899 118.700 -0.062 0.000 2.389 25 N HA 0.095 4.841 4.740 0.011 0.000 0.237 25 N C 0.060 175.559 175.510 -0.018 0.000 1.148 25 N CA 0.036 53.067 53.050 -0.031 0.000 0.854 25 N CB -0.635 37.855 38.487 0.006 0.000 1.115 25 N HN 0.492 nan 8.380 nan 0.000 0.492 26 N N 1.369 120.025 118.700 -0.074 0.000 2.704 26 N HA -0.266 4.481 4.740 0.011 0.000 0.259 26 N C -0.501 175.143 175.510 0.223 0.000 0.957 26 N CA 0.480 53.549 53.050 0.032 0.000 0.804 26 N CB -0.594 37.864 38.487 -0.049 0.000 0.917 26 N HN 0.326 nan 8.380 nan 0.000 0.545 27 R N 1.406 122.046 120.500 0.233 0.000 2.265 27 R HA 0.445 4.791 4.340 0.011 0.000 0.328 27 R C -0.424 175.895 176.300 0.032 0.000 0.969 27 R CA -0.412 55.724 56.100 0.059 0.000 0.832 27 R CB 0.240 30.554 30.300 0.024 0.000 1.139 27 R HN 0.253 nan 8.270 nan 0.000 0.457 28 F N 1.292 121.026 119.950 -0.359 0.000 3.049 28 F HA 0.721 5.254 4.527 0.011 0.000 0.329 28 F C -1.641 173.918 175.800 -0.401 0.000 1.208 28 F CA -1.129 56.455 58.000 -0.694 0.000 0.956 28 F CB 0.987 39.106 39.000 -1.469 0.000 1.469 28 F HN -0.018 nan 8.300 nan 0.000 0.516 29 V N 0.980 120.802 119.914 -0.153 0.000 2.612 29 V HA 0.345 4.472 4.120 0.011 0.000 0.301 29 V C -0.722 175.412 176.094 0.066 0.000 1.059 29 V CA -0.684 61.536 62.300 -0.133 0.000 0.886 29 V CB 1.351 33.099 31.823 -0.124 0.000 1.007 29 V HN 0.707 nan 8.190 nan 0.000 0.426 30 E N 2.886 123.139 120.200 0.087 0.000 2.390 30 E HA 0.407 4.763 4.350 0.011 0.000 0.261 30 E C 0.053 176.648 176.600 -0.009 0.000 1.076 30 E CA 0.063 56.517 56.400 0.090 0.000 0.905 30 E CB 1.504 31.267 29.700 0.104 0.000 0.984 30 E HN 0.639 nan 8.360 nan 0.000 0.427 31 L N 1.023 122.222 121.223 -0.040 0.000 3.327 31 L HA 0.207 4.553 4.340 0.011 0.000 0.299 31 L C 1.361 178.223 176.870 -0.014 0.000 1.201 31 L CA 0.082 54.880 54.840 -0.069 0.000 1.059 31 L CB 0.335 42.251 42.059 -0.239 0.000 1.488 31 L HN 0.446 nan 8.230 nan 0.000 0.609 32 A N 0.636 123.452 122.820 -0.006 0.000 2.265 32 A HA 0.227 4.553 4.320 0.011 0.000 0.203 32 A C 1.764 179.373 177.584 0.041 0.000 1.285 32 A CA 1.455 53.500 52.037 0.013 0.000 0.839 32 A CB -0.441 18.558 19.000 -0.002 0.000 0.758 32 A HN 0.427 nan 8.150 nan 0.000 0.502 33 A N -0.865 121.986 122.820 0.053 0.000 2.080 33 A HA 0.212 4.539 4.320 0.011 0.000 0.211 33 A C 1.835 179.472 177.584 0.089 0.000 1.708 33 A CA 1.120 53.195 52.037 0.064 0.000 0.825 33 A CB -0.661 18.370 19.000 0.053 0.000 1.261 33 A HN 0.682 nan 8.150 nan 0.000 0.573 34 T N -0.537 114.093 114.554 0.126 0.000 3.380 34 T HA 0.269 4.626 4.350 0.011 0.000 0.250 34 T C 0.409 175.268 174.700 0.266 0.000 1.082 34 T CA -0.088 62.125 62.100 0.189 0.000 0.968 34 T CB -0.538 68.483 68.868 0.255 0.000 1.027 34 T HN 0.344 nan 8.240 nan 0.000 0.575 35 I N 2.068 122.762 120.570 0.207 0.000 2.325 35 I HA 0.244 4.421 4.170 0.011 0.000 0.291 35 I C 0.764 176.988 176.117 0.177 0.000 1.019 35 I CA -0.139 61.296 61.300 0.226 0.000 1.302 35 I CB 1.177 39.270 38.000 0.155 0.000 1.401 35 I HN 0.086 nan 8.210 nan 0.000 0.485 36 T N 5.485 120.152 114.554 0.189 0.000 2.612 36 T HA -0.060 4.297 4.350 0.011 0.000 0.259 36 T C 0.718 175.495 174.700 0.128 0.000 1.065 36 T CA 1.214 63.404 62.100 0.149 0.000 1.167 36 T CB -0.099 68.854 68.868 0.143 0.000 0.863 36 T HN 0.736 nan 8.240 nan 0.000 0.407 37 T N 0.443 115.075 114.554 0.130 0.000 2.916 37 T HA 0.574 4.930 4.350 0.011 0.000 0.305 37 T C -2.215 172.559 174.700 0.123 0.000 1.119 37 T CA -0.810 61.361 62.100 0.119 0.000 1.008 37 T CB 1.393 70.326 68.868 0.109 0.000 1.129 37 T HN 0.141 nan 8.240 nan 0.000 0.480 38 L N 3.658 124.952 121.223 0.118 0.000 2.356 38 L HA 0.800 5.147 4.340 0.011 0.000 0.277 38 L C -0.632 176.311 176.870 0.122 0.000 0.996 38 L CA 0.089 54.997 54.840 0.113 0.000 0.822 38 L CB 2.044 44.166 42.059 0.105 0.000 1.256 38 L HN 0.647 nan 8.230 nan 0.000 0.413 39 T N 6.781 121.396 114.554 0.102 0.000 2.786 39 T HA 0.613 4.970 4.350 0.011 0.000 0.283 39 T C -0.412 174.344 174.700 0.093 0.000 0.992 39 T CA -0.239 61.927 62.100 0.109 0.000 0.954 39 T CB 0.698 69.617 68.868 0.085 0.000 0.934 39 T HN 0.587 nan 8.240 nan 0.000 0.440 40 M N 3.342 123.041 119.600 0.166 0.000 2.253 40 M HA 0.507 4.993 4.480 0.011 0.000 0.314 40 M C -0.235 176.160 176.300 0.158 0.000 1.019 40 M CA -0.685 54.729 55.300 0.190 0.000 0.932 40 M CB 2.310 35.118 32.600 0.346 0.000 1.606 40 M HN 0.267 nan 8.290 nan 0.000 0.430 41 R N 1.985 122.549 120.500 0.107 0.000 2.513 41 R HA 0.466 4.813 4.340 0.011 0.000 0.301 41 R C -1.871 174.484 176.300 0.093 0.000 0.968 41 R CA -0.496 55.636 56.100 0.054 0.000 0.872 41 R CB 1.505 31.812 30.300 0.012 0.000 1.177 41 R HN 0.598 nan 8.270 nan 0.000 0.444 42 D N 1.392 121.834 120.400 0.070 0.000 2.649 42 D HA 0.209 4.855 4.640 0.011 0.000 0.249 42 D C -1.107 175.232 176.300 0.066 0.000 1.112 42 D CA -0.132 53.938 54.000 0.117 0.000 0.850 42 D CB 2.322 43.220 40.800 0.162 0.000 1.399 42 D HN 0.412 nan 8.370 nan 0.000 0.503 43 S N 1.444 117.205 115.700 0.102 0.000 2.532 43 S HA 0.282 4.759 4.470 0.011 0.000 0.301 43 S C 0.533 175.140 174.600 0.011 0.000 1.083 43 S CA -0.669 57.562 58.200 0.051 0.000 1.025 43 S CB 1.297 64.563 63.200 0.110 0.000 1.056 43 S HN 0.325 nan 8.310 nan 0.000 0.494 44 L N 3.917 124.987 121.223 -0.256 0.000 2.465 44 L HA 0.304 4.651 4.340 0.011 0.000 0.224 44 L C 0.147 176.813 176.870 -0.340 0.000 1.145 44 L CA 1.587 56.116 54.840 -0.518 0.000 0.834 44 L CB -0.552 40.985 42.059 -0.871 0.000 0.944 44 L HN 0.832 nan 8.230 nan 0.000 0.451 45 Y N -0.960 119.449 120.300 0.181 0.000 2.636 45 Y HA 0.566 5.122 4.550 0.010 0.000 0.260 45 Y C 1.663 177.658 175.900 0.158 0.000 1.177 45 Y CA -0.339 57.865 58.100 0.174 0.000 1.209 45 Y CB 0.245 38.776 38.460 0.119 0.000 1.166 45 Y HN 0.103 nan 8.280 nan 0.000 0.531 46 G N 0.416 109.383 108.800 0.279 0.000 2.231 46 G HA2 -0.240 3.726 3.960 0.011 0.000 0.206 46 G HA3 -0.240 3.726 3.960 0.011 0.000 0.206 46 G C 0.316 175.332 174.900 0.193 0.000 0.996 46 G CA -0.488 44.746 45.100 0.225 0.000 0.645 46 G HN 0.280 nan 8.290 nan 0.000 0.498 47 R N 0.870 121.480 120.500 0.183 0.000 2.254 47 R HA 0.583 4.930 4.340 0.011 0.000 0.318 47 R C -0.864 175.524 176.300 0.148 0.000 1.031 47 R CA -0.206 55.981 56.100 0.145 0.000 0.905 47 R CB 0.088 30.459 30.300 0.118 0.000 1.050 47 R HN 0.293 nan 8.270 nan 0.000 0.456 48 N N 3.714 122.501 118.700 0.145 0.000 2.581 48 N HA 0.165 4.912 4.740 0.011 0.000 0.279 48 N C -1.674 173.911 175.510 0.126 0.000 1.124 48 N CA -0.747 52.403 53.050 0.167 0.000 0.833 48 N CB 1.554 40.173 38.487 0.221 0.000 1.338 48 N HN 0.656 nan 8.380 nan 0.000 0.533 49 E N 0.726 120.971 120.200 0.076 0.000 2.446 49 E HA 0.866 5.222 4.350 0.011 0.000 0.269 49 E C -0.666 175.890 176.600 -0.074 0.000 0.977 49 E CA -1.516 54.881 56.400 -0.005 0.000 0.854 49 E CB 2.024 31.728 29.700 0.008 0.000 1.545 49 E HN 0.386 nan 8.360 nan 0.000 0.448 50 G N -0.250 108.475 108.800 -0.125 0.000 2.441 50 G HA2 0.481 4.447 3.960 0.011 0.000 0.294 50 G HA3 0.481 4.447 3.960 0.011 0.000 0.294 50 G C -1.747 173.106 174.900 -0.079 0.000 1.393 50 G CA -0.752 44.271 45.100 -0.129 0.000 0.796 50 G HN 0.255 nan 8.290 nan 0.000 0.494 51 M N 0.780 120.364 119.600 -0.027 0.000 2.183 51 M HA 0.530 5.016 4.480 0.011 0.000 0.277 51 M C -1.905 174.432 176.300 0.060 0.000 0.995 51 M CA -0.804 54.512 55.300 0.027 0.000 0.969 51 M CB 1.343 33.971 32.600 0.047 0.000 1.659 51 M HN 0.591 nan 8.290 nan 0.000 0.462 52 L N 6.295 127.573 121.223 0.092 0.000 2.333 52 L HA 0.636 4.982 4.340 0.011 0.000 0.280 52 L C -1.013 176.006 176.870 0.248 0.000 1.004 52 L CA 0.128 55.057 54.840 0.148 0.000 0.820 52 L CB 1.615 43.745 42.059 0.119 0.000 1.247 52 L HN 0.742 nan 8.230 nan 0.000 0.416 53 Q N 4.588 124.549 119.800 0.269 0.000 2.285 53 Q HA 0.641 4.988 4.340 0.011 0.000 0.269 53 Q C -1.657 174.548 176.000 0.342 0.000 1.030 53 Q CA -0.738 55.222 55.803 0.261 0.000 0.788 53 Q CB 2.037 30.846 28.738 0.119 0.000 1.266 53 Q HN 0.523 nan 8.270 nan 0.000 0.438 54 F N -0.929 119.067 119.950 0.076 0.000 2.603 54 F HA 0.584 5.118 4.527 0.011 0.000 0.317 54 F C -1.611 174.263 175.800 0.124 0.000 1.066 54 F CA -1.919 56.144 58.000 0.105 0.000 0.941 54 F CB 0.942 39.995 39.000 0.088 0.000 1.291 54 F HN 0.523 nan 8.300 nan 0.000 0.472 55 Y N 3.088 123.430 120.300 0.069 0.000 2.477 55 Y HA 0.229 4.785 4.550 0.009 0.000 0.349 55 Y C 0.789 176.721 175.900 0.054 0.000 0.977 55 Y CA -0.303 57.795 58.100 -0.003 0.000 1.214 55 Y CB -0.153 38.330 38.460 0.040 0.000 1.124 55 Y HN 0.777 nan 8.280 nan 0.000 0.521 56 D N 1.979 122.428 120.400 0.081 0.000 2.319 56 D HA -0.043 4.604 4.640 0.011 0.000 0.235 56 D C 0.014 176.460 176.300 0.243 0.000 1.304 56 D CA 0.792 54.895 54.000 0.172 0.000 0.894 56 D CB 1.228 42.073 40.800 0.075 0.000 1.183 56 D HN 0.681 nan 8.370 nan 0.000 0.472 57 S N -0.378 115.435 115.700 0.188 0.000 4.207 57 S HA 0.069 4.546 4.470 0.011 0.000 0.177 57 S C 0.845 175.504 174.600 0.099 0.000 0.981 57 S CA -0.378 57.906 58.200 0.141 0.000 1.097 57 S CB 0.241 63.511 63.200 0.115 0.000 1.525 57 S HN 0.383 nan 8.310 nan 0.000 0.686 58 K N 2.927 123.373 120.400 0.078 0.000 2.706 58 K HA 0.195 4.521 4.320 0.011 0.000 0.217 58 K C 0.096 176.715 176.600 0.032 0.000 1.019 58 K CA 0.002 56.315 56.287 0.044 0.000 1.181 58 K CB -0.392 32.122 32.500 0.023 0.000 0.940 58 K HN 0.368 nan 8.250 nan 0.000 0.491 59 N N 1.395 120.129 118.700 0.057 0.000 2.696 59 N HA -0.235 4.511 4.740 0.011 0.000 0.249 59 N C 0.608 176.078 175.510 -0.068 0.000 1.090 59 N CA 0.237 53.300 53.050 0.022 0.000 0.716 59 N CB -0.715 37.759 38.487 -0.021 0.000 1.020 59 N HN 0.324 nan 8.380 nan 0.000 0.548 60 I N 1.364 121.950 120.570 0.027 0.000 2.530 60 I HA -0.228 3.948 4.170 0.011 0.000 0.257 60 I C 2.205 178.335 176.117 0.021 0.000 1.179 60 I CA 2.145 63.459 61.300 0.024 0.000 1.440 60 I CB -0.423 37.629 38.000 0.086 0.000 1.087 60 I HN 0.447 nan 8.210 nan 0.000 0.440 61 H N -1.612 117.502 119.070 0.072 0.000 2.518 61 H HA -0.158 4.405 4.556 0.012 0.000 0.294 61 H C 2.019 177.423 175.328 0.125 0.000 1.083 61 H CA 1.984 58.085 56.048 0.088 0.000 1.264 61 H CB -1.072 28.725 29.762 0.058 0.000 1.370 61 H HN 0.316 nan 8.280 nan 0.000 0.560 62 T N -0.600 113.701 114.554 -0.421 0.000 3.009 62 T HA 0.046 4.402 4.350 0.011 0.000 0.258 62 T C 1.121 175.795 174.700 -0.043 0.000 1.063 62 T CA 0.366 62.318 62.100 -0.247 0.000 1.139 62 T CB -0.059 68.599 68.868 -0.349 0.000 0.890 62 T HN 0.492 nan 8.240 nan 0.000 0.471 63 K N 1.267 121.641 120.400 -0.044 0.000 2.745 63 K HA 0.312 4.639 4.320 0.011 0.000 0.223 63 K C -0.054 176.557 176.600 0.018 0.000 1.057 63 K CA -0.022 56.262 56.287 -0.005 0.000 1.217 63 K CB -0.028 32.463 32.500 -0.015 0.000 0.993 63 K HN 0.407 nan 8.250 nan 0.000 0.478 64 M N -0.465 119.166 119.600 0.051 0.000 2.644 64 M HA 0.159 4.646 4.480 0.011 0.000 0.316 64 M C -0.173 176.200 176.300 0.122 0.000 1.200 64 M CA -0.355 54.958 55.300 0.021 0.000 0.944 64 M CB 1.785 34.280 32.600 -0.176 0.000 1.691 64 M HN -0.080 nan 8.290 nan 0.000 0.471 65 D N -0.432 120.023 120.400 0.093 0.000 2.502 65 D HA 0.240 4.886 4.640 0.011 0.000 0.232 65 D C 0.981 177.407 176.300 0.210 0.000 1.137 65 D CA 0.984 55.076 54.000 0.153 0.000 0.827 65 D CB 0.818 41.678 40.800 0.100 0.000 1.141 65 D HN 0.955 nan 8.370 nan 0.000 0.517 66 G N 1.089 109.984 108.800 0.158 0.000 2.148 66 G HA2 -0.359 3.608 3.960 0.011 0.000 0.254 66 G HA3 -0.359 3.608 3.960 0.011 0.000 0.254 66 G C 0.963 175.942 174.900 0.131 0.000 0.981 66 G CA 0.572 45.796 45.100 0.207 0.000 0.670 66 G HN 0.336 nan 8.290 nan 0.000 0.528 67 N N -0.128 118.631 118.700 0.099 0.000 2.205 67 N HA 0.279 5.026 4.740 0.011 0.000 0.201 67 N C 0.903 176.472 175.510 0.098 0.000 1.128 67 N CA 0.143 53.250 53.050 0.095 0.000 0.867 67 N CB 0.348 38.889 38.487 0.091 0.000 0.996 67 N HN 0.544 nan 8.380 nan 0.000 0.503 68 E N 0.206 120.456 120.200 0.083 0.000 2.455 68 E HA 0.055 4.412 4.350 0.011 0.000 0.259 68 E C -0.143 176.544 176.600 0.145 0.000 1.245 68 E CA 0.463 56.931 56.400 0.114 0.000 1.013 68 E CB 0.635 30.375 29.700 0.067 0.000 0.978 68 E HN 0.044 nan 8.360 nan 0.000 0.479 69 I N 1.659 122.362 120.570 0.221 0.000 2.406 69 I HA 0.261 4.438 4.170 0.011 0.000 0.290 69 I C -0.553 175.741 176.117 0.295 0.000 0.999 69 I CA -0.671 60.758 61.300 0.215 0.000 1.124 69 I CB 1.049 39.142 38.000 0.155 0.000 1.289 69 I HN 0.343 nan 8.210 nan 0.000 0.441 70 I N 5.505 126.205 120.570 0.216 0.000 2.330 70 I HA 0.259 4.435 4.170 0.011 0.000 0.289 70 I C 0.276 176.510 176.117 0.195 0.000 1.001 70 I CA -0.243 61.180 61.300 0.206 0.000 1.193 70 I CB 1.171 39.280 38.000 0.181 0.000 1.345 70 I HN 0.517 nan 8.210 nan 0.000 0.461 71 Q N 7.038 126.967 119.800 0.216 0.000 2.372 71 Q HA 0.608 4.954 4.340 0.011 0.000 0.259 71 Q C -1.282 174.744 176.000 0.044 0.000 0.993 71 Q CA -0.414 55.471 55.803 0.136 0.000 0.854 71 Q CB 1.056 29.948 28.738 0.257 0.000 1.231 71 Q HN 0.595 nan 8.270 nan 0.000 0.462 72 I N 2.621 123.186 120.570 -0.009 0.000 2.392 72 I HA 0.386 4.562 4.170 0.011 0.000 0.295 72 I C -0.508 175.539 176.117 -0.117 0.000 0.985 72 I CA -0.558 60.717 61.300 -0.043 0.000 1.221 72 I CB 2.016 40.026 38.000 0.016 0.000 1.366 72 I HN 0.575 nan 8.210 nan 0.000 0.467 73 S N 5.361 120.974 115.700 -0.146 0.000 2.538 73 S HA 0.788 5.265 4.470 0.011 0.000 0.288 73 S C -0.599 173.847 174.600 -0.257 0.000 1.108 73 S CA -0.720 57.369 58.200 -0.184 0.000 0.971 73 S CB 2.280 65.395 63.200 -0.142 0.000 1.041 73 S HN 0.518 nan 8.310 nan 0.000 0.483 74 V N -1.380 118.321 119.914 -0.355 0.000 3.188 74 V HA 1.076 5.202 4.120 0.011 0.000 0.305 74 V C -1.164 174.703 176.094 -0.379 0.000 1.232 74 V CA -1.100 60.904 62.300 -0.494 0.000 1.043 74 V CB 1.352 32.515 31.823 -1.100 0.000 1.068 74 V HN 1.327 nan 8.190 nan 0.000 0.439 75 A N 2.220 124.887 122.820 -0.254 0.000 2.488 75 A HA 0.813 5.140 4.320 0.011 0.000 0.295 75 A C -0.940 176.732 177.584 0.146 0.000 1.045 75 A CA -0.437 51.582 52.037 -0.031 0.000 0.703 75 A CB 1.471 20.457 19.000 -0.022 0.000 1.271 75 A HN 1.493 nan 8.150 nan 0.000 0.400 76 N N 1.010 119.861 118.700 0.252 0.000 2.384 76 N HA 0.596 5.343 4.740 0.011 0.000 0.301 76 N C 0.066 175.660 175.510 0.141 0.000 1.133 76 N CA 0.211 53.400 53.050 0.232 0.000 0.853 76 N CB 1.982 40.578 38.487 0.182 0.000 1.241 76 N HN 2.140 nan 8.380 nan 0.000 0.502 77 A N 1.698 124.597 122.820 0.133 0.000 1.867 77 A HA -0.284 4.043 4.320 0.011 0.000 0.248 77 A C 0.101 177.753 177.584 0.114 0.000 1.313 77 A CA 0.930 53.039 52.037 0.120 0.000 0.732 77 A CB -2.391 16.659 19.000 0.084 0.000 1.196 77 A HN 0.978 nan 8.150 nan 0.000 0.275 78 N N 0.335 119.117 118.700 0.138 0.000 2.691 78 N HA -0.162 4.584 4.740 0.011 0.000 0.277 78 N C -0.161 175.399 175.510 0.083 0.000 1.029 78 N CA 1.440 54.553 53.050 0.106 0.000 0.798 78 N CB -0.235 38.294 38.487 0.071 0.000 0.922 78 N HN 0.862 nan 8.380 nan 0.000 0.562 79 D N 0.209 120.662 120.400 0.088 0.000 3.120 79 D HA 0.106 4.752 4.640 0.011 0.000 0.331 79 D C 0.684 177.019 176.300 0.057 0.000 1.595 79 D CA -0.482 53.559 54.000 0.067 0.000 0.771 79 D CB -0.086 40.757 40.800 0.072 0.000 1.274 79 D HN 0.412 nan 8.370 nan 0.000 0.503 80 I N 0.057 120.663 120.570 0.060 0.000 2.502 80 I HA -0.269 3.908 4.170 0.011 0.000 0.258 80 I C 1.826 177.956 176.117 0.021 0.000 1.172 80 I CA 1.078 62.403 61.300 0.042 0.000 1.430 80 I CB -0.006 38.025 38.000 0.051 0.000 1.086 80 I HN 0.249 nan 8.210 nan 0.000 0.440 81 N N 2.015 120.731 118.700 0.025 0.000 2.013 81 N HA -0.273 4.474 4.740 0.011 0.000 0.195 81 N C 0.969 176.485 175.510 0.009 0.000 1.051 81 N CA 1.584 54.644 53.050 0.016 0.000 0.851 81 N CB -0.534 37.965 38.487 0.020 0.000 1.044 81 N HN 0.330 nan 8.380 nan 0.000 0.422 82 N N 1.909 120.619 118.700 0.015 0.000 3.050 82 N HA 0.053 4.800 4.740 0.011 0.000 0.289 82 N C -0.556 174.952 175.510 -0.004 0.000 1.209 82 N CA -0.155 52.901 53.050 0.010 0.000 1.154 82 N CB -0.142 38.360 38.487 0.025 0.000 1.444 82 N HN 0.122 nan 8.380 nan 0.000 0.529 83 V N -0.073 119.825 119.914 -0.026 0.000 3.003 83 V HA 0.401 4.527 4.120 0.011 0.000 0.305 83 V C 0.344 176.393 176.094 -0.074 0.000 1.078 83 V CA -0.436 61.828 62.300 -0.061 0.000 1.083 83 V CB 0.763 32.544 31.823 -0.071 0.000 1.039 83 V HN 0.207 nan 8.190 nan 0.000 0.481 84 K N 1.250 121.576 120.400 -0.124 0.000 2.443 84 K HA 0.652 4.979 4.320 0.011 0.000 0.252 84 K C -0.856 175.646 176.600 -0.163 0.000 0.933 84 K CA -0.454 55.759 56.287 -0.124 0.000 0.792 84 K CB 2.375 34.805 32.500 -0.116 0.000 1.185 84 K HN 0.885 nan 8.250 nan 0.000 0.425 85 T N 1.735 116.212 114.554 -0.129 0.000 2.885 85 T HA 0.541 4.898 4.350 0.011 0.000 0.285 85 T C -0.895 173.715 174.700 -0.150 0.000 1.019 85 T CA -0.773 61.246 62.100 -0.136 0.000 1.010 85 T CB 1.552 70.361 68.868 -0.098 0.000 1.022 85 T HN 0.569 nan 8.240 nan 0.000 0.466 86 R N 1.459 121.845 120.500 -0.189 0.000 2.808 86 R HA 0.747 5.094 4.340 0.011 0.000 0.272 86 R C -1.832 174.276 176.300 -0.319 0.000 0.995 86 R CA -0.682 55.246 56.100 -0.286 0.000 0.917 86 R CB 1.178 31.245 30.300 -0.389 0.000 1.217 86 R HN 0.617 nan 8.270 nan 0.000 0.471 87 I N 3.229 123.568 120.570 -0.384 0.000 2.465 87 I HA 0.405 4.581 4.170 0.011 0.000 0.291 87 I C -1.104 174.820 176.117 -0.321 0.000 1.014 87 I CA -0.774 60.362 61.300 -0.272 0.000 1.093 87 I CB 1.817 39.689 38.000 -0.213 0.000 1.267 87 I HN 0.624 nan 8.210 nan 0.000 0.431 88 Y N 2.833 123.146 120.300 0.022 0.000 2.499 88 Y HA 0.606 5.163 4.550 0.012 0.000 0.347 88 Y C 0.701 176.627 175.900 0.044 0.000 0.987 88 Y CA -0.950 57.171 58.100 0.035 0.000 1.044 88 Y CB 2.391 40.878 38.460 0.045 0.000 1.245 88 Y HN 0.588 nan 8.280 nan 0.000 0.461 89 G N -0.053 108.894 108.800 0.246 0.000 2.522 89 G HA2 0.341 4.308 3.960 0.011 0.000 0.304 89 G HA3 0.341 4.308 3.960 0.011 0.000 0.304 89 G C -1.309 173.677 174.900 0.143 0.000 1.210 89 G CA -0.535 44.661 45.100 0.159 0.000 0.960 89 G HN 0.778 nan 8.290 nan 0.000 0.497 90 C N 1.594 120.971 119.300 0.127 0.000 2.146 90 C HA 0.476 4.943 4.460 0.011 0.000 0.338 90 C C 1.727 176.812 174.990 0.159 0.000 1.074 90 C CA -0.851 58.248 59.018 0.136 0.000 1.527 90 C CB -0.850 26.960 27.740 0.117 0.000 1.915 90 C HN 0.931 nan 8.230 nan 0.000 0.453 91 K N 2.163 122.653 120.400 0.150 0.000 2.147 91 K HA -0.105 4.221 4.320 0.011 0.000 0.205 91 K C 0.594 177.339 176.600 0.241 0.000 1.049 91 K CA 1.363 57.744 56.287 0.157 0.000 0.936 91 K CB -0.029 32.542 32.500 0.119 0.000 0.722 91 K HN 0.903 nan 8.250 nan 0.000 0.446 92 H N -1.679 117.479 119.070 0.146 0.000 3.041 92 H HA 0.116 4.678 4.556 0.011 0.000 0.293 92 H C -2.076 173.391 175.328 0.232 0.000 1.166 92 H CA -0.764 55.373 56.048 0.148 0.000 1.529 92 H CB 0.176 29.973 29.762 0.059 0.000 2.050 92 H HN -0.007 nan 8.280 nan 0.000 0.505 93 F N 2.553 122.235 119.950 -0.447 0.000 2.588 93 F HA 0.734 5.267 4.527 0.010 0.000 0.310 93 F C -0.775 174.827 175.800 -0.330 0.000 1.082 93 F CA -0.240 57.650 58.000 -0.183 0.000 0.929 93 F CB 1.659 40.646 39.000 -0.023 0.000 1.254 93 F HN 0.549 nan 8.300 nan 0.000 0.455 94 S N 1.572 117.226 115.700 -0.077 0.000 2.837 94 S HA 0.945 5.421 4.470 0.011 0.000 0.314 94 S C -1.310 173.259 174.600 -0.052 0.000 1.098 94 S CA -0.703 57.405 58.200 -0.154 0.000 0.903 94 S CB 1.737 64.953 63.200 0.028 0.000 1.310 94 S HN 0.859 nan 8.310 nan 0.000 0.581 95 V N 1.607 121.453 119.914 -0.113 0.000 2.888 95 V HA 0.632 4.758 4.120 0.011 0.000 0.309 95 V C 0.139 176.128 176.094 -0.175 0.000 1.114 95 V CA -0.559 61.637 62.300 -0.174 0.000 0.940 95 V CB 1.980 33.627 31.823 -0.293 0.000 1.021 95 V HN 1.189 nan 8.190 nan 0.000 0.426 105 I N 3.414 123.696 120.570 -0.481 0.000 2.934 105 I HA 0.974 5.150 4.170 0.011 0.000 0.315 105 I C -0.045 175.895 176.117 -0.296 0.000 0.997 105 I CA -0.294 60.796 61.300 -0.350 0.000 1.184 105 I CB 1.748 39.581 38.000 -0.279 0.000 1.400 105 I HN 0.444 nan 8.210 nan 0.000 0.549 106 A N 4.167 126.964 122.820 -0.038 0.000 2.498 106 A HA 0.787 5.113 4.320 0.011 0.000 0.298 106 A C -1.051 176.678 177.584 0.241 0.000 1.075 106 A CA -0.626 51.480 52.037 0.116 0.000 0.714 106 A CB 1.804 20.861 19.000 0.094 0.000 1.299 106 A HN 0.741 nan 8.150 nan 0.000 0.407 107 I N 0.826 121.562 120.570 0.276 0.000 2.533 107 I HA 0.410 4.587 4.170 0.011 0.000 0.290 107 I C -0.625 175.608 176.117 0.193 0.000 1.056 107 I CA -0.248 61.222 61.300 0.284 0.000 1.057 107 I CB 1.758 39.912 38.000 0.256 0.000 1.240 107 I HN 0.923 nan 8.210 nan 0.000 0.423 108 E N 6.964 127.285 120.200 0.201 0.000 2.089 108 E HA 0.266 4.622 4.350 0.011 0.000 0.284 108 E C -1.074 175.557 176.600 0.051 0.000 1.023 108 E CA -0.804 55.663 56.400 0.112 0.000 0.819 108 E CB 0.849 30.622 29.700 0.123 0.000 1.076 108 E HN 0.430 nan 8.360 nan 0.000 0.396 109 L N 3.382 124.566 121.223 -0.065 0.000 2.467 109 L HA 0.422 4.769 4.340 0.011 0.000 0.270 109 L C 0.917 177.695 176.870 -0.153 0.000 1.205 109 L CA 0.710 55.424 54.840 -0.210 0.000 0.828 109 L CB 1.130 42.797 42.059 -0.653 0.000 1.101 109 L HN 0.692 nan 8.230 nan 0.000 0.479 110 G N -0.318 108.456 108.800 -0.043 0.000 2.663 110 G HA2 0.583 4.550 3.960 0.011 0.000 0.299 110 G HA3 0.583 4.550 3.960 0.011 0.000 0.299 110 G C -1.171 173.868 174.900 0.231 0.000 1.372 110 G CA -0.112 45.034 45.100 0.076 0.000 0.781 110 G HN 0.642 nan 8.290 nan 0.000 0.491 111 T N -1.010 113.611 114.554 0.111 0.000 2.837 111 T HA 0.473 4.829 4.350 0.011 0.000 0.285 111 T C 1.316 175.956 174.700 -0.100 0.000 0.984 111 T CA -0.479 61.621 62.100 -0.001 0.000 1.049 111 T CB 1.548 70.265 68.868 -0.252 0.000 0.947 111 T HN 0.226 nan 8.240 nan 0.000 0.472 112 I N 2.929 123.514 120.570 0.024 0.000 2.068 112 I HA -0.285 3.892 4.170 0.011 0.000 0.238 112 I C 2.802 178.918 176.117 -0.002 0.000 1.046 112 I CA 2.103 63.456 61.300 0.087 0.000 1.306 112 I CB -0.679 37.474 38.000 0.255 0.000 1.023 112 I HN 0.921 nan 8.210 nan 0.000 0.399 113 H N -1.008 118.088 119.070 0.043 0.000 2.357 113 H HA -0.170 4.393 4.556 0.011 0.000 0.296 113 H C 2.330 177.664 175.328 0.010 0.000 1.108 113 H CA 1.859 57.829 56.048 -0.131 0.000 1.273 113 H CB -1.200 28.393 29.762 -0.282 0.000 1.367 113 H HN 0.375 nan 8.280 nan 0.000 0.498 114 S N 0.670 116.242 115.700 -0.213 0.000 2.345 114 S HA -0.066 4.410 4.470 0.011 0.000 0.220 114 S C 2.220 176.831 174.600 0.019 0.000 1.031 114 S CA 0.896 59.089 58.200 -0.011 0.000 0.996 114 S CB -0.183 62.997 63.200 -0.034 0.000 0.882 114 S HN 0.265 nan 8.310 nan 0.000 0.445 115 I N 2.107 122.677 120.570 0.001 0.000 2.381 115 I HA -0.150 4.027 4.170 0.011 0.000 0.255 115 I C 0.681 176.817 176.117 0.032 0.000 1.140 115 I CA 1.214 62.534 61.300 0.035 0.000 1.404 115 I CB -1.583 36.447 38.000 0.051 0.000 1.075 115 I HN 0.571 nan 8.210 nan 0.000 0.433 116 E N 1.073 121.281 120.200 0.014 0.000 2.267 116 E HA 0.230 4.587 4.350 0.011 0.000 0.241 116 E C -0.316 176.279 176.600 -0.008 0.000 0.950 116 E CA -0.266 56.133 56.400 -0.002 0.000 0.776 116 E CB -0.532 29.152 29.700 -0.028 0.000 1.207 116 E HN 0.238 nan 8.360 nan 0.000 0.436 117 N N 3.816 122.523 118.700 0.012 0.000 2.657 117 N HA -0.047 4.699 4.740 0.011 0.000 0.308 117 N C -0.350 175.139 175.510 -0.035 0.000 1.212 117 N CA -0.015 53.047 53.050 0.020 0.000 1.157 117 N CB 0.211 38.719 38.487 0.034 0.000 1.462 117 N HN 0.495 nan 8.380 nan 0.000 0.509 118 L N 2.001 123.165 121.223 -0.100 0.000 2.462 118 L HA 0.053 4.400 4.340 0.011 0.000 0.272 118 L C -0.021 176.692 176.870 -0.262 0.000 1.166 118 L CA 0.098 54.795 54.840 -0.237 0.000 0.880 118 L CB 0.370 42.182 42.059 -0.410 0.000 1.142 118 L HN 0.149 nan 8.230 nan 0.000 0.473 119 K N 5.190 125.471 120.400 -0.199 0.000 2.264 119 K HA 0.354 4.680 4.320 0.011 0.000 0.277 119 K C -0.697 175.838 176.600 -0.109 0.000 1.067 119 K CA -0.115 56.116 56.287 -0.092 0.000 0.900 119 K CB 0.635 33.113 32.500 -0.036 0.000 1.124 119 K HN 0.179 nan 8.250 nan 0.000 0.469 120 F N 0.299 120.344 119.950 0.158 0.000 2.403 120 F HA 0.446 4.980 4.527 0.011 0.000 0.320 120 F C 1.565 177.435 175.800 0.117 0.000 1.176 120 F CA 0.041 58.161 58.000 0.199 0.000 1.206 120 F CB 1.214 40.461 39.000 0.411 0.000 1.235 120 F HN 0.599 nan 8.300 nan 0.000 0.565 121 G N 1.331 110.334 108.800 0.339 0.000 5.233 121 G HA2 0.434 4.401 3.960 0.011 0.000 0.203 121 G HA3 0.434 4.401 3.960 0.011 0.000 0.203 121 G C -1.018 173.930 174.900 0.080 0.000 0.734 121 G CA -0.719 44.465 45.100 0.140 0.000 0.662 121 G HN 0.692 nan 8.290 nan 0.000 0.468 122 R N -0.712 119.842 120.500 0.090 0.000 2.734 122 R HA 0.763 5.109 4.340 0.011 0.000 0.271 122 R C -3.253 172.904 176.300 -0.240 0.000 1.021 122 R CA -1.770 54.245 56.100 -0.141 0.000 0.893 122 R CB 1.772 31.888 30.300 -0.307 0.000 1.244 122 R HN -0.001 nan 8.270 nan 0.000 0.464 123 P HA 0.234 nan 4.420 nan 0.000 0.276 123 P C -1.014 175.873 177.300 -0.689 0.000 1.244 123 P CA -0.276 62.661 63.100 -0.272 0.000 0.801 123 P CB 0.896 32.470 31.700 -0.210 0.000 1.006 124 F N -0.212 119.462 119.950 -0.461 0.000 2.041 124 F HA 0.467 5.001 4.527 0.011 0.000 0.209 124 F C 0.147 175.177 175.800 -1.284 0.000 1.271 124 F CA 0.251 57.692 58.000 -0.932 0.000 1.276 124 F CB 0.279 38.921 39.000 -0.597 0.000 1.887 124 F HN 0.120 nan 8.300 nan 0.000 0.164 125 F N -0.545 119.523 119.950 0.196 0.000 2.686 125 F HA 0.382 4.915 4.527 0.011 0.000 0.311 125 F C -2.002 173.863 175.800 0.108 0.000 1.128 125 F CA -1.678 56.391 58.000 0.114 0.000 0.946 125 F CB 0.404 39.455 39.000 0.086 0.000 1.336 125 F HN -0.130 nan 8.300 nan 0.000 0.457 126 P HA -0.070 nan 4.420 nan 0.000 0.237 126 P C -0.342 177.058 177.300 0.167 0.000 1.178 126 P CA 1.024 64.230 63.100 0.177 0.000 0.766 126 P CB 0.284 32.160 31.700 0.294 0.000 0.876 127 D N -0.026 120.510 120.400 0.226 0.000 2.454 127 D HA 0.383 5.030 4.640 0.011 0.000 0.225 127 D C 1.311 177.714 176.300 0.171 0.000 1.081 127 D CA -0.656 53.446 54.000 0.171 0.000 0.864 127 D CB 1.039 41.910 40.800 0.119 0.000 1.040 127 D HN -0.161 nan 8.370 nan 0.000 0.517 128 A N 3.451 126.366 122.820 0.157 0.000 1.971 128 A HA -0.157 4.170 4.320 0.011 0.000 0.222 128 A C 2.048 179.721 177.584 0.149 0.000 1.182 128 A CA 2.175 54.337 52.037 0.208 0.000 0.649 128 A CB -0.990 18.087 19.000 0.128 0.000 0.818 128 A HN 0.637 nan 8.150 nan 0.000 0.458 129 G N -0.804 108.050 108.800 0.090 0.000 2.433 129 G HA2 -0.224 3.743 3.960 0.011 0.000 0.216 129 G HA3 -0.224 3.743 3.960 0.011 0.000 0.216 129 G C 1.402 176.313 174.900 0.019 0.000 1.186 129 G CA 0.961 46.087 45.100 0.044 0.000 0.779 129 G HN 0.483 nan 8.290 nan 0.000 0.543 130 E N 0.963 121.162 120.200 -0.002 0.000 2.118 130 E HA -0.093 4.263 4.350 0.011 0.000 0.195 130 E C 2.944 179.600 176.600 0.094 0.000 0.992 130 E CA 1.130 57.468 56.400 -0.104 0.000 0.804 130 E CB -0.375 29.091 29.700 -0.390 0.000 0.741 130 E HN 0.372 nan 8.360 nan 0.000 0.458 131 S N 0.806 116.632 115.700 0.209 0.000 2.368 131 S HA -0.065 4.411 4.470 0.011 0.000 0.224 131 S C 2.147 176.599 174.600 -0.247 0.000 1.029 131 S CA 0.722 58.931 58.200 0.015 0.000 0.988 131 S CB -0.147 62.844 63.200 -0.348 0.000 0.838 131 S HN 0.230 nan 8.310 nan 0.000 0.462 132 I N 1.549 122.049 120.570 -0.116 0.000 2.252 132 I HA -0.183 3.994 4.170 0.011 0.000 0.245 132 I C 2.344 178.468 176.117 0.012 0.000 1.102 132 I CA 1.056 62.369 61.300 0.022 0.000 1.385 132 I CB -0.366 37.709 38.000 0.126 0.000 1.064 132 I HN 0.234 nan 8.210 nan 0.000 0.414 133 K N 0.503 120.902 120.400 -0.001 0.000 2.026 133 K HA -0.195 4.131 4.320 0.011 0.000 0.208 133 K C 2.034 178.635 176.600 0.003 0.000 1.048 133 K CA 1.177 57.453 56.287 -0.017 0.000 0.929 133 K CB -0.328 32.151 32.500 -0.035 0.000 0.713 133 K HN 0.262 nan 8.250 nan 0.000 0.439 134 E N 1.051 121.292 120.200 0.069 0.000 2.038 134 E HA -0.141 4.216 4.350 0.011 0.000 0.195 134 E C 2.093 178.743 176.600 0.084 0.000 1.000 134 E CA 1.281 57.774 56.400 0.154 0.000 0.803 134 E CB -0.121 29.843 29.700 0.439 0.000 0.750 134 E HN 0.275 nan 8.360 nan 0.000 0.448 135 M N 0.092 119.666 119.600 -0.042 0.000 2.080 135 M HA -0.196 4.290 4.480 0.011 0.000 0.260 135 M C 2.512 178.783 176.300 -0.048 0.000 1.068 135 M CA 1.301 56.541 55.300 -0.101 0.000 1.109 135 M CB -0.341 32.090 32.600 -0.282 0.000 1.342 135 M HN 0.102 nan 8.290 nan 0.000 0.405 136 L N -0.748 120.346 121.223 -0.215 0.000 2.083 136 L HA -0.130 4.217 4.340 0.011 0.000 0.209 136 L C 2.656 179.486 176.870 -0.067 0.000 1.083 136 L CA 1.281 55.947 54.840 -0.291 0.000 0.752 136 L CB -1.248 40.629 42.059 -0.303 0.000 0.899 136 L HN 0.420 nan 8.230 nan 0.000 0.433 137 G N -0.367 108.423 108.800 -0.017 0.000 2.442 137 G HA2 -0.202 3.764 3.960 0.011 0.000 0.219 137 G HA3 -0.202 3.764 3.960 0.011 0.000 0.219 137 G C 1.570 176.485 174.900 0.026 0.000 1.141 137 G CA 1.002 46.114 45.100 0.021 0.000 0.763 137 G HN 0.209 nan 8.290 nan 0.000 0.554 138 V N 1.208 121.152 119.914 0.050 0.000 2.283 138 V HA -0.103 4.024 4.120 0.011 0.000 0.243 138 V C 2.772 178.851 176.094 -0.026 0.000 1.039 138 V CA 1.429 63.771 62.300 0.071 0.000 1.016 138 V CB -0.462 31.500 31.823 0.232 0.000 0.650 138 V HN 0.383 nan 8.190 nan 0.000 0.449 139 I N -0.871 119.635 120.570 -0.107 0.000 2.248 139 I HA -0.290 3.887 4.170 0.011 0.000 0.248 139 I C 1.716 177.538 176.117 -0.491 0.000 1.107 139 I CA 1.969 63.050 61.300 -0.366 0.000 1.373 139 I CB -0.265 37.370 38.000 -0.609 0.000 1.055 139 I HN 0.353 nan 8.210 nan 0.000 0.418 140 Y N 0.791 121.017 120.300 -0.123 0.000 2.636 140 Y HA 0.067 4.624 4.550 0.011 0.000 0.260 140 Y C 2.136 177.930 175.900 -0.176 0.000 1.177 140 Y CA -0.563 57.432 58.100 -0.174 0.000 1.209 140 Y CB -0.612 37.733 38.460 -0.193 0.000 1.166 140 Y HN 0.250 nan 8.280 nan 0.000 0.531 141 Q N -0.107 119.679 119.800 -0.023 0.000 2.268 141 Q HA -0.220 4.127 4.340 0.011 0.000 0.210 141 Q C -0.102 175.849 176.000 -0.081 0.000 0.988 141 Q CA 2.167 57.947 55.803 -0.037 0.000 0.883 141 Q CB -0.127 28.593 28.738 -0.029 0.000 0.911 141 Q HN 0.308 nan 8.270 nan 0.000 0.430 142 D N 0.026 120.343 120.400 -0.138 0.000 2.501 142 D HA 0.179 4.826 4.640 0.011 0.000 0.224 142 D C 0.217 176.196 176.300 -0.534 0.000 1.202 142 D CA -0.018 53.849 54.000 -0.221 0.000 0.829 142 D CB 0.575 41.279 40.800 -0.159 0.000 1.023 142 D HN 0.314 nan 8.370 nan 0.000 0.499 143 R N -0.282 119.894 120.500 -0.539 0.000 2.548 143 R HA 0.080 4.427 4.340 0.011 0.000 0.449 143 R C 1.342 177.376 176.300 -0.444 0.000 0.928 143 R CA -0.018 55.478 56.100 -1.008 0.000 1.107 143 R CB 0.107 30.089 30.300 -0.530 0.000 1.557 143 R HN -0.138 nan 8.270 nan 0.000 0.584 144 T N 1.363 115.771 114.554 -0.244 0.000 2.668 144 T HA -0.203 4.154 4.350 0.011 0.000 0.265 144 T C 1.572 176.175 174.700 -0.162 0.000 1.041 144 T CA 1.727 63.754 62.100 -0.121 0.000 1.160 144 T CB -0.084 68.753 68.868 -0.052 0.000 0.857 144 T HN 0.301 nan 8.240 nan 0.000 0.455 145 L N 0.023 121.181 121.223 -0.110 0.000 2.465 145 L HA 0.116 4.462 4.340 0.011 0.000 0.224 145 L C 2.398 179.021 176.870 -0.412 0.000 1.145 145 L CA 0.475 55.220 54.840 -0.157 0.000 0.834 145 L CB -0.293 41.791 42.059 0.041 0.000 0.944 145 L HN 0.357 nan 8.230 nan 0.000 0.451 146 L N -0.864 120.011 121.223 -0.580 0.000 2.240 146 L HA -0.018 4.329 4.340 0.011 0.000 0.211 146 L C 1.573 177.932 176.870 -0.851 0.000 1.106 146 L CA 0.203 54.602 54.840 -0.735 0.000 0.793 146 L CB -0.665 40.976 42.059 -0.697 0.000 0.927 146 L HN 0.306 nan 8.230 nan 0.000 0.446 147 T N 0.427 114.377 114.554 -1.007 0.000 2.946 147 T HA 0.105 4.462 4.350 0.011 0.000 0.311 147 T C -1.885 172.551 174.700 -0.440 0.000 1.063 147 T CA -1.208 60.347 62.100 -0.908 0.000 1.139 147 T CB 0.598 69.200 68.868 -0.444 0.000 0.994 147 T HN 0.015 nan 8.240 nan 0.000 0.547 148 P HA 0.415 nan 4.420 nan 0.000 0.277 148 P C -0.801 176.417 177.300 -0.136 0.000 1.271 148 P CA -0.741 62.253 63.100 -0.176 0.000 0.795 148 P CB 0.566 32.205 31.700 -0.101 0.000 1.101 149 A N 1.115 123.871 122.820 -0.106 0.000 2.409 149 A HA 0.406 4.733 4.320 0.011 0.000 0.262 149 A C 0.015 177.546 177.584 -0.089 0.000 1.113 149 A CA -0.250 51.734 52.037 -0.089 0.000 0.790 149 A CB -0.801 18.154 19.000 -0.075 0.000 1.046 149 A HN 0.394 nan 8.150 nan 0.000 0.496 150 I N 2.573 123.094 120.570 -0.082 0.000 2.328 150 I HA 0.163 4.340 4.170 0.011 0.000 0.287 150 I C -0.212 175.857 176.117 -0.079 0.000 1.012 150 I CA 0.189 61.441 61.300 -0.080 0.000 1.195 150 I CB 1.362 39.325 38.000 -0.060 0.000 1.350 150 I HN 0.653 nan 8.210 nan 0.000 0.464 151 N N 5.894 124.530 118.700 -0.106 0.000 2.801 151 N HA 0.609 5.356 4.740 0.011 0.000 0.235 151 N C -0.466 174.991 175.510 -0.089 0.000 1.069 151 N CA -0.353 52.642 53.050 -0.093 0.000 0.946 151 N CB 1.021 39.452 38.487 -0.093 0.000 1.212 151 N HN 0.662 nan 8.380 nan 0.000 0.509 152 A N 1.894 124.683 122.820 -0.052 0.000 2.281 152 A HA 0.824 5.151 4.320 0.011 0.000 0.329 152 A C 0.059 177.641 177.584 -0.003 0.000 1.122 152 A CA -0.704 51.316 52.037 -0.029 0.000 0.850 152 A CB 0.621 19.611 19.000 -0.017 0.000 1.207 152 A HN 0.647 nan 8.150 nan 0.000 0.495 153 I N -1.715 118.867 120.570 0.019 0.000 3.294 153 I HA 0.486 4.662 4.170 0.011 0.000 0.311 153 I C -0.273 175.873 176.117 0.048 0.000 1.111 153 I CA -1.037 60.286 61.300 0.037 0.000 0.976 153 I CB 2.167 40.201 38.000 0.057 0.000 1.260 153 I HN 0.655 nan 8.210 nan 0.000 0.474 154 N N 1.771 120.506 118.700 0.058 0.000 2.558 154 N HA 0.516 5.263 4.740 0.011 0.000 0.233 154 N C -0.987 174.586 175.510 0.104 0.000 1.038 154 N CA -0.334 52.761 53.050 0.076 0.000 0.934 154 N CB 0.896 39.426 38.487 0.071 0.000 1.175 154 N HN 0.794 nan 8.380 nan 0.000 0.512 155 A N 4.034 126.919 122.820 0.109 0.000 2.271 155 A HA 0.197 4.524 4.320 0.011 0.000 0.317 155 A C -1.032 176.642 177.584 0.150 0.000 1.245 155 A CA -0.599 51.511 52.037 0.122 0.000 0.857 155 A CB 0.302 19.350 19.000 0.079 0.000 1.175 155 A HN 0.794 nan 8.150 nan 0.000 0.512 156 Y N 3.050 123.399 120.300 0.081 0.000 2.359 156 Y HA 0.507 5.063 4.550 0.011 0.000 0.330 156 Y C -0.515 175.443 175.900 0.097 0.000 1.143 156 Y CA 0.308 58.464 58.100 0.093 0.000 1.318 156 Y CB 0.800 39.311 38.460 0.084 0.000 1.234 156 Y HN 0.453 nan 8.280 nan 0.000 0.522 157 V N 8.000 127.413 119.914 -0.835 0.000 2.888 157 V HA 0.349 4.476 4.120 0.011 0.000 0.309 157 V C -2.314 173.396 176.094 -0.640 0.000 1.114 157 V CA -2.111 59.863 62.300 -0.544 0.000 0.940 157 V CB 2.449 34.216 31.823 -0.093 0.000 1.021 157 V HN 0.759 nan 8.190 nan 0.000 0.426 158 P HA 0.010 nan 4.420 nan 0.000 0.262 158 P C -0.708 176.597 177.300 0.008 0.000 1.182 158 P CA 0.152 63.202 63.100 -0.083 0.000 0.761 158 P CB 0.543 32.278 31.700 0.059 0.000 0.795 159 D N 4.288 124.718 120.400 0.050 0.000 2.498 159 D HA 0.129 4.775 4.640 0.011 0.000 0.229 159 D C 0.050 176.388 176.300 0.064 0.000 1.188 159 D CA -0.124 53.923 54.000 0.079 0.000 1.028 159 D CB -0.711 40.152 40.800 0.105 0.000 1.087 159 D HN 0.144 nan 8.370 nan 0.000 0.510 160 I N 0.184 120.802 120.570 0.079 0.000 2.785 160 I HA 0.635 4.812 4.170 0.011 0.000 0.302 160 I C -2.860 173.315 176.117 0.097 0.000 1.069 160 I CA -2.760 58.571 61.300 0.052 0.000 1.045 160 I CB 1.292 39.300 38.000 0.013 0.000 1.236 160 I HN -0.047 nan 8.210 nan 0.000 0.429 161 P HA -0.022 nan 4.420 nan 0.000 0.264 161 P C -0.816 176.584 177.300 0.166 0.000 1.193 161 P CA 0.070 63.222 63.100 0.087 0.000 0.763 161 P CB 0.468 32.167 31.700 -0.001 0.000 0.810 162 W N 4.821 126.198 121.300 0.128 0.000 2.332 162 W HA 0.150 4.816 4.660 0.011 0.000 0.306 162 W C 0.448 177.055 176.519 0.147 0.000 1.149 162 W CA -0.282 57.118 57.345 0.092 0.000 1.271 162 W CB 1.277 30.761 29.460 0.040 0.000 1.243 162 W HN 0.404 nan 8.180 nan 0.000 0.459 163 T N 1.229 115.479 114.554 -0.507 0.000 3.163 163 T HA 0.127 4.483 4.350 0.011 0.000 0.252 163 T C 0.455 174.983 174.700 -0.287 0.000 1.056 163 T CA -0.003 61.924 62.100 -0.289 0.000 0.947 163 T CB 0.468 69.170 68.868 -0.277 0.000 1.016 163 T HN 0.211 nan 8.240 nan 0.000 0.554 164 S N 0.853 116.289 115.700 -0.439 0.000 3.081 164 S HA 0.664 5.140 4.470 0.011 0.000 0.316 164 S C -0.122 174.762 174.600 0.474 0.000 1.089 164 S CA -0.148 58.038 58.200 -0.023 0.000 0.897 164 S CB 1.109 64.239 63.200 -0.117 0.000 1.358 164 S HN 0.654 nan 8.310 nan 0.000 0.678 165 T N -0.266 114.567 114.554 0.464 0.000 2.882 165 T HA 0.367 4.724 4.350 0.011 0.000 0.287 165 T C 1.026 176.077 174.700 0.586 0.000 1.014 165 T CA -0.257 62.123 62.100 0.467 0.000 1.049 165 T CB 0.372 69.411 68.868 0.284 0.000 1.001 165 T HN 0.494 nan 8.240 nan 0.000 0.525 166 F N 1.664 121.837 119.950 0.372 0.000 2.025 166 F HA -0.083 4.451 4.527 0.011 0.000 0.297 166 F C 2.312 178.239 175.800 0.213 0.000 1.132 166 F CA 2.114 60.265 58.000 0.252 0.000 1.191 166 F CB -0.756 38.390 39.000 0.243 0.000 0.963 166 F HN 0.737 nan 8.300 nan 0.000 0.481 167 E N 0.457 120.738 120.200 0.135 0.000 2.147 167 E HA -0.256 4.100 4.350 0.011 0.000 0.199 167 E C 1.983 178.589 176.600 0.010 0.000 1.005 167 E CA 1.897 58.298 56.400 0.003 0.000 0.810 167 E CB -0.546 29.257 29.700 0.173 0.000 0.736 167 E HN 0.618 nan 8.360 nan 0.000 0.460 168 N N -1.391 117.406 118.700 0.161 0.000 2.171 168 N HA -0.160 4.586 4.740 0.011 0.000 0.184 168 N C 1.590 177.209 175.510 0.182 0.000 1.021 168 N CA 0.654 53.859 53.050 0.260 0.000 0.854 168 N CB -0.178 38.576 38.487 0.445 0.000 0.994 168 N HN 0.188 nan 8.380 nan 0.000 0.426 169 Y N 2.107 122.282 120.300 -0.208 0.000 2.207 169 Y HA -0.165 4.391 4.550 0.011 0.000 0.287 169 Y C 1.936 177.533 175.900 -0.505 0.000 1.156 169 Y CA 1.247 58.780 58.100 -0.946 0.000 1.182 169 Y CB -0.131 37.547 38.460 -1.304 0.000 0.979 169 Y HN 0.038 nan 8.280 nan 0.000 0.521 170 L N -1.207 119.804 121.223 -0.353 0.000 2.017 170 L HA -0.246 4.101 4.340 0.011 0.000 0.208 170 L C 2.510 179.286 176.870 -0.157 0.000 1.073 170 L CA 1.566 56.241 54.840 -0.274 0.000 0.745 170 L CB -0.928 40.979 42.059 -0.253 0.000 0.894 170 L HN 0.119 nan 8.230 nan 0.000 0.432 171 S N -0.805 114.859 115.700 -0.060 0.000 2.374 171 S HA -0.269 4.208 4.470 0.011 0.000 0.227 171 S C 1.857 176.453 174.600 -0.007 0.000 1.037 171 S CA 1.583 59.789 58.200 0.011 0.000 1.024 171 S CB -0.542 62.703 63.200 0.075 0.000 0.861 171 S HN 0.406 nan 8.310 nan 0.000 0.456 172 Y N 2.446 122.644 120.300 -0.170 0.000 2.145 172 Y HA -0.184 4.373 4.550 0.011 0.000 0.286 172 Y C 2.263 178.000 175.900 -0.273 0.000 1.145 172 Y CA 1.238 59.230 58.100 -0.179 0.000 1.148 172 Y CB -0.656 37.627 38.460 -0.295 0.000 0.981 172 Y HN 0.024 nan 8.280 nan 0.000 0.507 173 V N 1.157 120.849 119.914 -0.372 0.000 2.287 173 V HA -0.352 3.774 4.120 0.011 0.000 0.248 173 V C 2.429 178.386 176.094 -0.229 0.000 1.053 173 V CA 2.359 64.446 62.300 -0.354 0.000 1.027 173 V CB -0.659 30.992 31.823 -0.286 0.000 0.646 173 V HN 0.379 nan 8.190 nan 0.000 0.447 174 R N -0.357 120.053 120.500 -0.150 0.000 2.170 174 R HA -0.210 4.137 4.340 0.011 0.000 0.242 174 R C 2.058 178.264 176.300 -0.156 0.000 1.145 174 R CA 1.759 57.802 56.100 -0.096 0.000 0.984 174 R CB -0.164 30.124 30.300 -0.019 0.000 0.869 174 R HN 0.657 nan 8.270 nan 0.000 0.455 175 E N -1.087 118.993 120.200 -0.201 0.000 2.372 175 E HA 0.005 4.362 4.350 0.011 0.000 0.201 175 E C 1.426 177.876 176.600 -0.250 0.000 0.938 175 E CA 0.261 56.533 56.400 -0.214 0.000 0.944 175 E CB 0.830 30.429 29.700 -0.168 0.000 0.937 175 E HN 0.063 nan 8.360 nan 0.000 0.495 176 V N 0.353 120.046 119.914 -0.368 0.000 3.307 176 V HA 0.258 4.384 4.120 0.011 0.000 0.244 176 V C 0.936 176.899 176.094 -0.217 0.000 1.196 176 V CA 0.192 62.282 62.300 -0.349 0.000 1.132 176 V CB 0.318 31.722 31.823 -0.699 0.000 0.875 176 V HN 0.118 nan 8.190 nan 0.000 0.468 177 A N 2.309 124.988 122.820 -0.235 0.000 2.546 177 A HA 0.388 4.714 4.320 0.011 0.000 0.243 177 A C -0.294 177.302 177.584 0.020 0.000 1.063 177 A CA 0.484 52.461 52.037 -0.100 0.000 0.757 177 A CB 0.008 18.949 19.000 -0.098 0.000 0.991 177 A HN 0.314 nan 8.150 nan 0.000 0.503 178 L N 3.640 124.931 121.223 0.112 0.000 2.298 178 L HA 0.617 4.963 4.340 0.011 0.000 0.284 178 L C 0.392 177.374 176.870 0.187 0.000 1.013 178 L CA -0.269 54.681 54.840 0.184 0.000 0.824 178 L CB 0.821 43.052 42.059 0.286 0.000 1.221 178 L HN 0.832 nan 8.230 nan 0.000 0.418 179 A N 5.679 128.585 122.820 0.142 0.000 2.515 179 A HA 0.330 4.657 4.320 0.011 0.000 0.263 179 A C 0.193 177.859 177.584 0.137 0.000 1.096 179 A CA -0.230 51.882 52.037 0.124 0.000 0.769 179 A CB -0.228 18.825 19.000 0.088 0.000 1.040 179 A HN 0.584 nan 8.150 nan 0.000 0.505 180 V N 3.748 123.744 119.914 0.137 0.000 2.599 180 V HA 0.423 4.550 4.120 0.011 0.000 0.300 180 V C 1.636 177.782 176.094 0.087 0.000 1.034 180 V CA 1.544 63.913 62.300 0.114 0.000 1.115 180 V CB -0.027 31.858 31.823 0.104 0.000 0.934 180 V HN 1.792 nan 8.190 nan 0.000 0.485 181 G N 4.415 113.263 108.800 0.080 0.000 4.677 181 G HA2 -0.342 3.625 3.960 0.011 0.000 0.215 181 G HA3 -0.342 3.625 3.960 0.011 0.000 0.215 181 G C 1.311 176.258 174.900 0.078 0.000 1.506 181 G CA 0.961 46.100 45.100 0.066 0.000 1.016 181 G HN 1.315 nan 8.290 nan 0.000 0.653 182 S N 0.943 116.691 115.700 0.080 0.000 2.423 182 S HA 0.164 4.641 4.470 0.011 0.000 0.231 182 S C 1.047 175.715 174.600 0.112 0.000 1.014 182 S CA 1.680 59.928 58.200 0.080 0.000 0.965 182 S CB -0.122 63.115 63.200 0.062 0.000 0.785 182 S HN 1.462 nan 8.310 nan 0.000 0.495 183 D N 0.487 120.974 120.400 0.145 0.000 2.746 183 D HA -0.076 4.570 4.640 0.011 0.000 0.236 183 D C -0.562 175.858 176.300 0.200 0.000 1.129 183 D CA 0.773 54.910 54.000 0.229 0.000 0.691 183 D CB -0.704 40.252 40.800 0.261 0.000 1.077 183 D HN 0.379 nan 8.370 nan 0.000 0.432 184 K N -0.269 120.192 120.400 0.102 0.000 2.400 184 K HA 0.540 4.867 4.320 0.011 0.000 0.246 184 K C 0.523 177.104 176.600 -0.032 0.000 0.995 184 K CA -0.823 55.447 56.287 -0.028 0.000 0.840 184 K CB 0.616 33.038 32.500 -0.131 0.000 1.293 184 K HN 0.040 nan 8.250 nan 0.000 0.445 185 F N -0.961 118.976 119.950 -0.021 0.000 2.435 185 F HA 0.502 5.036 4.527 0.011 0.000 0.316 185 F C 0.364 176.125 175.800 -0.064 0.000 1.220 185 F CA -0.969 56.973 58.000 -0.095 0.000 1.241 185 F CB -0.037 38.828 39.000 -0.225 0.000 1.234 185 F HN -0.018 nan 8.300 nan 0.000 0.569 186 V N 0.559 120.519 119.914 0.077 0.000 2.914 186 V HA 0.459 4.586 4.120 0.011 0.000 0.314 186 V C -0.870 175.213 176.094 -0.017 0.000 1.084 186 V CA -0.941 61.395 62.300 0.060 0.000 0.963 186 V CB 1.896 33.775 31.823 0.093 0.000 1.025 186 V HN 0.636 nan 8.190 nan 0.000 0.432 187 F N 1.666 121.779 119.950 0.273 0.000 2.469 187 F HA 0.772 5.306 4.527 0.011 0.000 0.332 187 F C -0.112 175.969 175.800 0.468 0.000 1.103 187 F CA -0.787 57.419 58.000 0.343 0.000 0.979 187 F CB 2.056 41.214 39.000 0.264 0.000 1.137 187 F HN 0.136 nan 8.300 nan 0.000 0.463 188 V N 2.410 122.682 119.914 0.597 0.000 2.638 188 V HA 0.618 4.745 4.120 0.011 0.000 0.306 188 V C -1.110 175.291 176.094 0.513 0.000 1.052 188 V CA -0.978 61.552 62.300 0.383 0.000 0.885 188 V CB 1.424 33.330 31.823 0.138 0.000 0.999 188 V HN 0.920 nan 8.190 nan 0.000 0.424 189 W N 2.707 124.066 121.300 0.100 0.000 2.895 189 W HA 0.743 5.410 4.660 0.011 0.000 0.377 189 W C -1.968 174.616 176.519 0.107 0.000 1.191 189 W CA -0.872 56.529 57.345 0.092 0.000 1.179 189 W CB 1.404 30.895 29.460 0.052 0.000 1.469 189 W HN 0.425 nan 8.180 nan 0.000 0.577 190 Q N 1.967 121.894 119.800 0.212 0.000 2.310 190 Q HA 0.283 4.629 4.340 0.011 0.000 0.270 190 Q C -1.031 175.115 176.000 0.244 0.000 1.025 190 Q CA -0.814 55.051 55.803 0.103 0.000 0.772 190 Q CB 2.618 31.469 28.738 0.188 0.000 1.253 190 Q HN 0.293 nan 8.270 nan 0.000 0.450 191 D N 1.362 121.855 120.400 0.155 0.000 2.530 191 D HA 0.196 4.842 4.640 0.011 0.000 0.282 191 D C 0.731 177.111 176.300 0.134 0.000 1.204 191 D CA -0.531 53.601 54.000 0.220 0.000 1.093 191 D CB 0.855 41.782 40.800 0.213 0.000 1.154 191 D HN 0.480 nan 8.370 nan 0.000 0.593 192 I N 0.217 120.863 120.570 0.127 0.000 3.419 192 I HA -0.063 4.113 4.170 0.011 0.000 0.286 192 I C 1.057 177.173 176.117 -0.000 0.000 1.268 192 I CA 0.467 61.799 61.300 0.053 0.000 1.414 192 I CB 0.132 38.178 38.000 0.077 0.000 1.074 192 I HN 0.072 nan 8.210 nan 0.000 0.457 193 M N 0.860 120.477 119.600 0.028 0.000 2.495 193 M HA 0.282 4.769 4.480 0.011 0.000 0.237 193 M C 1.061 177.336 176.300 -0.042 0.000 1.131 193 M CA 0.744 56.042 55.300 -0.004 0.000 1.032 193 M CB -0.665 31.948 32.600 0.021 0.000 1.513 193 M HN 0.354 nan 8.290 nan 0.000 0.488 194 G N 0.328 109.103 108.800 -0.041 0.000 2.447 194 G HA2 -0.144 3.822 3.960 0.011 0.000 0.220 194 G HA3 -0.144 3.822 3.960 0.011 0.000 0.220 194 G C -0.876 173.960 174.900 -0.106 0.000 1.261 194 G CA -0.889 44.173 45.100 -0.063 0.000 1.000 194 G HN 0.045 nan 8.290 nan 0.000 0.515 195 V N 2.046 121.896 119.914 -0.107 0.000 2.427 195 V HA 0.408 4.534 4.120 0.011 0.000 0.268 195 V C 0.443 176.348 176.094 -0.315 0.000 1.046 195 V CA 0.057 62.267 62.300 -0.151 0.000 0.970 195 V CB 0.376 32.188 31.823 -0.018 0.000 1.001 195 V HN 0.652 nan 8.190 nan 0.000 0.476 196 N N 4.468 122.766 118.700 -0.670 0.000 2.432 196 N HA 0.842 5.589 4.740 0.011 0.000 0.292 196 N C -0.720 174.277 175.510 -0.856 0.000 1.193 196 N CA -0.786 51.721 53.050 -0.906 0.000 0.878 196 N CB 2.025 39.611 38.487 -1.501 0.000 1.252 196 N HN 0.653 nan 8.380 nan 0.000 0.520 197 M N 1.643 120.946 119.600 -0.495 0.000 2.322 197 M HA 0.491 4.978 4.480 0.011 0.000 0.285 197 M C -2.141 174.229 176.300 0.117 0.000 1.119 197 M CA -0.472 54.774 55.300 -0.091 0.000 0.953 197 M CB 1.472 34.053 32.600 -0.032 0.000 1.701 197 M HN 0.803 nan 8.290 nan 0.000 0.479 198 M N 2.080 121.893 119.600 0.354 0.000 2.471 198 M HA 0.635 5.121 4.480 0.011 0.000 0.284 198 M C -1.956 174.547 176.300 0.338 0.000 1.203 198 M CA -0.840 54.650 55.300 0.316 0.000 0.915 198 M CB 2.037 34.855 32.600 0.362 0.000 1.734 198 M HN 0.556 nan 8.290 nan 0.000 0.485 199 D N 1.171 121.693 120.400 0.203 0.000 2.387 199 D HA 0.189 4.835 4.640 0.011 0.000 0.255 199 D C 0.558 176.945 176.300 0.145 0.000 1.081 199 D CA -0.447 53.644 54.000 0.151 0.000 0.994 199 D CB 0.633 41.468 40.800 0.057 0.000 1.127 199 D HN 0.801 nan 8.370 nan 0.000 0.513 200 Y N 0.419 120.629 120.300 -0.150 0.000 2.102 200 Y HA -0.319 4.237 4.550 0.011 0.000 0.280 200 Y C 1.450 177.295 175.900 -0.092 0.000 1.178 200 Y CA 2.338 60.337 58.100 -0.168 0.000 1.146 200 Y CB -0.027 37.953 38.460 -0.800 0.000 0.968 200 Y HN 0.316 nan 8.280 nan 0.000 0.504 201 D N -0.019 120.301 120.400 -0.134 0.000 2.084 201 D HA -0.238 4.409 4.640 0.011 0.000 0.194 201 D C 2.315 178.530 176.300 -0.142 0.000 0.990 201 D CA 1.848 55.761 54.000 -0.146 0.000 0.826 201 D CB -0.498 40.294 40.800 -0.013 0.000 0.971 201 D HN 0.436 nan 8.370 nan 0.000 0.453 202 M N -0.006 119.555 119.600 -0.065 0.000 2.088 202 M HA -0.243 4.244 4.480 0.011 0.000 0.256 202 M C 2.367 178.618 176.300 -0.082 0.000 1.071 202 M CA 1.435 56.713 55.300 -0.036 0.000 1.097 202 M CB -0.367 32.244 32.600 0.018 0.000 1.315 202 M HN 0.089 nan 8.290 nan 0.000 0.406 203 M N 0.133 119.644 119.600 -0.150 0.000 2.073 203 M HA -0.269 4.217 4.480 0.011 0.000 0.258 203 M C 1.935 178.111 176.300 -0.206 0.000 1.070 203 M CA 2.007 57.160 55.300 -0.245 0.000 1.103 203 M CB -0.237 32.075 32.600 -0.480 0.000 1.321 203 M HN 0.174 nan 8.290 nan 0.000 0.405 204 I N 1.423 121.793 120.570 -0.334 0.000 2.286 204 I HA -0.264 3.913 4.170 0.011 0.000 0.248 204 I C 1.349 177.450 176.117 -0.027 0.000 1.115 204 I CA 1.298 62.494 61.300 -0.173 0.000 1.392 204 I CB -0.738 37.054 38.000 -0.346 0.000 1.065 204 I HN 0.356 nan 8.210 nan 0.000 0.418 205 N N 1.245 119.913 118.700 -0.054 0.000 2.441 205 N HA -0.004 4.743 4.740 0.011 0.000 0.225 205 N C 0.400 175.909 175.510 -0.001 0.000 1.208 205 N CA 0.093 53.135 53.050 -0.013 0.000 0.847 205 N CB -0.069 38.410 38.487 -0.014 0.000 1.121 205 N HN 0.531 nan 8.380 nan 0.000 0.479 206 Q N 0.542 120.348 119.800 0.010 0.000 2.260 206 Q HA 0.118 4.465 4.340 0.011 0.000 0.242 206 Q C -0.415 175.586 176.000 0.002 0.000 0.932 206 Q CA -0.464 55.345 55.803 0.011 0.000 0.891 206 Q CB 1.094 29.846 28.738 0.023 0.000 1.222 206 Q HN 0.055 nan 8.270 nan 0.000 0.453 207 E N 4.165 124.364 120.200 -0.001 0.000 2.180 207 E HA 0.199 4.555 4.350 0.011 0.000 0.283 207 E C -2.183 174.403 176.600 -0.025 0.000 1.061 207 E CA -1.660 54.734 56.400 -0.009 0.000 0.861 207 E CB 0.830 30.532 29.700 0.004 0.000 1.056 207 E HN 0.466 nan 8.360 nan 0.000 0.407 208 P HA -0.078 nan 4.420 nan 0.000 0.267 208 P C -0.721 176.531 177.300 -0.080 0.000 1.200 208 P CA 0.074 63.113 63.100 -0.101 0.000 0.772 208 P CB 0.340 31.959 31.700 -0.136 0.000 0.855 209 Y N 5.027 125.182 120.300 -0.242 0.000 2.491 209 Y HA 0.323 4.879 4.550 0.010 0.000 0.334 209 Y C -2.131 173.567 175.900 -0.337 0.000 0.969 209 Y CA -2.817 55.141 58.100 -0.237 0.000 1.241 209 Y CB 1.074 39.411 38.460 -0.205 0.000 1.105 209 Y HN 0.264 nan 8.280 nan 0.000 0.503 210 P HA 0.126 nan 4.420 nan 0.000 0.268 210 P C -0.969 175.933 177.300 -0.663 0.000 1.204 210 P CA 0.301 62.901 63.100 -0.832 0.000 0.768 210 P CB 1.146 31.926 31.700 -1.533 0.000 0.842 211 M N 3.522 122.915 119.600 -0.346 0.000 2.421 211 M HA 0.390 4.876 4.480 0.011 0.000 0.287 211 M C -0.379 175.976 176.300 0.091 0.000 1.183 211 M CA -1.051 54.231 55.300 -0.030 0.000 0.916 211 M CB 2.721 35.414 32.600 0.155 0.000 1.701 211 M HN 0.248 nan 8.290 nan 0.000 0.470 212 I N 1.335 121.957 120.570 0.087 0.000 2.441 212 I HA 0.692 4.868 4.170 0.011 0.000 0.295 212 I C -1.067 175.002 176.117 -0.081 0.000 0.994 212 I CA -0.860 60.460 61.300 0.034 0.000 1.144 212 I CB 1.383 39.433 38.000 0.083 0.000 1.314 212 I HN 0.422 nan 8.210 nan 0.000 0.445 213 V N 6.086 125.879 119.914 -0.202 0.000 2.439 213 V HA 0.915 5.042 4.120 0.011 0.000 0.282 213 V C 0.752 176.792 176.094 -0.090 0.000 1.039 213 V CA 0.189 62.323 62.300 -0.276 0.000 0.913 213 V CB 0.629 32.087 31.823 -0.609 0.000 0.983 213 V HN 1.187 nan 8.190 nan 0.000 0.460 214 G N 3.763 112.543 108.800 -0.033 0.000 2.650 214 G HA2 0.667 4.633 3.960 0.011 0.000 0.310 214 G HA3 0.667 4.633 3.960 0.011 0.000 0.310 214 G C -1.798 173.128 174.900 0.043 0.000 1.270 214 G CA -0.599 44.508 45.100 0.011 0.000 0.810 214 G HN 0.518 nan 8.290 nan 0.000 0.493 215 E N 0.980 121.196 120.200 0.028 0.000 2.155 215 E HA 0.502 4.859 4.350 0.011 0.000 0.264 215 E C -2.531 174.054 176.600 -0.027 0.000 0.886 215 E CA -1.573 54.838 56.400 0.019 0.000 0.752 215 E CB 1.883 31.593 29.700 0.016 0.000 1.133 215 E HN 0.165 nan 8.360 nan 0.000 0.414 216 P HA 0.083 nan 4.420 nan 0.000 0.259 216 P C -0.727 176.508 177.300 -0.108 0.000 1.211 216 P CA 0.391 63.395 63.100 -0.160 0.000 0.810 216 P CB 0.407 31.871 31.700 -0.394 0.000 0.815 225 E N 0.236 120.418 120.200 -0.029 0.000 2.053 225 E HA -0.219 4.138 4.350 0.011 0.000 0.198 225 E C -0.975 175.590 176.600 -0.059 0.000 1.351 225 E CA 0.507 56.882 56.400 -0.042 0.000 0.698 225 E CB -1.532 28.141 29.700 -0.044 0.000 1.066 225 E HN 0.382 nan 8.360 nan 0.000 0.327 226 L N 1.402 122.596 121.223 -0.048 0.000 2.369 226 L HA 0.114 4.460 4.340 0.011 0.000 0.279 226 L C 1.773 178.586 176.870 -0.096 0.000 1.108 226 L CA 0.318 55.124 54.840 -0.055 0.000 0.852 226 L CB 0.543 42.594 42.059 -0.013 0.000 1.169 226 L HN 0.335 nan 8.230 nan 0.000 0.452 227 K N 1.935 122.213 120.400 -0.203 0.000 2.262 227 K HA 0.011 4.338 4.320 0.011 0.000 0.200 227 K C -0.204 176.240 176.600 -0.259 0.000 1.049 227 K CA 0.540 56.648 56.287 -0.299 0.000 0.979 227 K CB 0.101 32.298 32.500 -0.504 0.000 0.773 227 K HN 0.220 nan 8.250 nan 0.000 0.474 228 Y N 2.468 122.727 120.300 -0.068 0.000 2.361 228 Y HA 0.368 4.924 4.550 0.010 0.000 0.332 228 Y C -2.241 173.616 175.900 -0.072 0.000 1.101 228 Y CA -3.808 54.226 58.100 -0.109 0.000 1.137 228 Y CB 0.640 39.023 38.460 -0.128 0.000 1.207 228 Y HN -0.020 nan 8.280 nan 0.000 0.463 229 P HA -0.106 nan 4.420 nan 0.000 0.267 229 P C -0.488 176.872 177.300 0.099 0.000 1.195 229 P CA -0.002 63.151 63.100 0.090 0.000 0.773 229 P CB 1.114 32.885 31.700 0.118 0.000 0.837 230 L N 1.821 123.105 121.223 0.102 0.000 2.305 230 L HA 0.445 4.792 4.340 0.011 0.000 0.281 230 L C -0.230 176.709 176.870 0.116 0.000 1.085 230 L CA -0.424 54.480 54.840 0.108 0.000 0.813 230 L CB 0.585 42.718 42.059 0.123 0.000 1.157 230 L HN 0.439 nan 8.230 nan 0.000 0.436 231 A N 6.532 129.371 122.820 0.032 0.000 2.328 231 A HA 0.527 4.853 4.320 0.011 0.000 0.318 231 A C -0.860 176.657 177.584 -0.111 0.000 1.347 231 A CA -0.593 51.383 52.037 -0.101 0.000 0.842 231 A CB 0.195 19.090 19.000 -0.174 0.000 1.148 231 A HN 0.727 nan 8.150 nan 0.000 0.499 232 Y N -0.505 119.748 120.300 -0.079 0.000 2.618 232 Y HA 0.633 5.189 4.550 0.010 0.000 0.326 232 Y C 0.139 176.014 175.900 -0.041 0.000 1.168 232 Y CA -1.310 56.756 58.100 -0.057 0.000 1.269 232 Y CB 0.468 38.912 38.460 -0.026 0.000 1.388 232 Y HN 0.533 nan 8.280 nan 0.000 0.528 233 D N 0.283 120.805 120.400 0.204 0.000 2.692 233 D HA -0.283 4.363 4.640 0.011 0.000 0.233 233 D C -0.917 175.353 176.300 -0.049 0.000 1.172 233 D CA 0.927 54.985 54.000 0.097 0.000 0.636 233 D CB -1.161 39.724 40.800 0.140 0.000 1.028 233 D HN 0.547 nan 8.370 nan 0.000 0.419 234 F N 0.279 120.109 119.950 -0.200 0.000 2.484 234 F HA 0.292 4.825 4.527 0.010 0.000 0.360 234 F C 0.278 175.974 175.800 -0.174 0.000 1.101 234 F CA -0.087 57.722 58.000 -0.318 0.000 1.251 234 F CB 0.774 39.499 39.000 -0.458 0.000 1.132 234 F HN -0.160 nan 8.300 nan 0.000 0.570 235 V N 6.553 126.153 119.914 -0.524 0.000 2.567 235 V HA 0.069 4.196 4.120 0.011 0.000 0.298 235 V C -1.106 174.851 176.094 -0.229 0.000 1.047 235 V CA -1.069 61.124 62.300 -0.178 0.000 0.880 235 V CB 1.511 33.242 31.823 -0.154 0.000 1.009 235 V HN 0.734 nan 8.190 nan 0.000 0.429 236 W N 5.663 126.990 121.300 0.045 0.000 2.497 236 W HA 0.271 4.937 4.660 0.010 0.000 0.354 236 W C 0.753 177.316 176.519 0.072 0.000 1.111 236 W CA -0.669 56.743 57.345 0.112 0.000 1.510 236 W CB 0.990 30.625 29.460 0.291 0.000 1.466 236 W HN 0.509 nan 8.180 nan 0.000 0.409 237 L N 3.063 124.447 121.223 0.268 0.000 2.191 237 L HA -0.094 4.253 4.340 0.011 0.000 0.212 237 L C 0.759 177.800 176.870 0.285 0.000 1.103 237 L CA 1.570 56.551 54.840 0.236 0.000 0.769 237 L CB -1.366 40.843 42.059 0.250 0.000 0.908 237 L HN 0.143 nan 8.230 nan 0.000 0.438 238 T N -1.160 113.629 114.554 0.392 0.000 3.578 238 T HA 0.128 4.485 4.350 0.011 0.000 0.329 238 T C 0.621 175.475 174.700 0.257 0.000 0.913 238 T CA -0.575 61.694 62.100 0.281 0.000 1.029 238 T CB 2.321 71.344 68.868 0.258 0.000 1.045 238 T HN -0.166 nan 8.240 nan 0.000 0.460 239 K N 1.844 122.242 120.400 -0.003 0.000 2.217 239 K HA 0.276 4.602 4.320 0.011 0.000 0.202 239 K C 0.263 176.777 176.600 -0.145 0.000 1.051 239 K CA 0.638 56.705 56.287 -0.366 0.000 0.952 239 K CB 0.336 32.543 32.500 -0.487 0.000 0.736 239 K HN 0.498 nan 8.250 nan 0.000 0.453 240 S N -1.281 114.401 115.700 -0.030 0.000 2.580 240 S HA 0.236 4.712 4.470 0.011 0.000 0.281 240 S C -1.852 172.766 174.600 0.030 0.000 1.129 240 S CA -1.006 57.197 58.200 0.004 0.000 0.862 240 S CB 1.054 64.233 63.200 -0.035 0.000 1.090 240 S HN 0.354 nan 8.310 nan 0.000 0.451 241 N N 2.384 121.109 118.700 0.042 0.000 2.581 241 N HA 0.342 5.089 4.740 0.011 0.000 0.279 241 N C -2.127 173.410 175.510 0.044 0.000 1.124 241 N CA -1.967 51.112 53.050 0.049 0.000 0.833 241 N CB 1.670 40.191 38.487 0.057 0.000 1.338 241 N HN 0.260 nan 8.380 nan 0.000 0.533 242 P HA -0.170 nan 4.420 nan 0.000 0.217 242 P C 0.992 178.345 177.300 0.089 0.000 1.154 242 P CA 1.247 64.372 63.100 0.042 0.000 0.841 242 P CB 0.113 31.825 31.700 0.020 0.000 0.788 243 H N -0.146 118.915 119.070 -0.016 0.000 2.518 243 H HA -0.085 4.477 4.556 0.011 0.000 0.294 243 H C 0.518 175.831 175.328 -0.026 0.000 1.083 243 H CA 0.763 56.800 56.048 -0.019 0.000 1.264 243 H CB 0.338 30.090 29.762 -0.016 0.000 1.370 243 H HN -0.082 nan 8.280 nan 0.000 0.560 244 K N -0.382 120.044 120.400 0.043 0.000 3.394 244 K HA 0.154 4.481 4.320 0.011 0.000 0.175 244 K C 0.103 176.687 176.600 -0.027 0.000 1.047 244 K CA -0.322 55.940 56.287 -0.041 0.000 0.814 244 K CB 0.198 32.642 32.500 -0.094 0.000 0.803 244 K HN 0.232 nan 8.250 nan 0.000 0.522 245 R N -0.698 119.794 120.500 -0.013 0.000 2.700 245 R HA 0.126 4.473 4.340 0.011 0.000 0.151 245 R C -0.174 176.110 176.300 -0.025 0.000 0.918 245 R CA 0.342 56.429 56.100 -0.021 0.000 1.891 245 R CB 0.412 30.707 30.300 -0.007 0.000 1.667 245 R HN 0.167 nan 8.270 nan 0.000 0.523 246 D N 0.943 121.336 120.400 -0.011 0.000 2.259 246 D HA 0.094 4.741 4.640 0.011 0.000 0.216 246 D C -1.305 174.985 176.300 -0.016 0.000 0.961 246 D CA 0.398 54.390 54.000 -0.014 0.000 0.878 246 D CB -0.419 40.379 40.800 -0.004 0.000 1.009 246 D HN 0.186 nan 8.370 nan 0.000 0.490 247 P HA -0.173 nan 4.420 nan 0.000 0.218 247 P C 1.470 178.752 177.300 -0.031 0.000 1.154 247 P CA 1.173 64.267 63.100 -0.010 0.000 0.872 247 P CB 0.013 31.711 31.700 -0.003 0.000 0.790 248 M N -0.934 118.638 119.600 -0.047 0.000 2.460 248 M HA -0.088 4.399 4.480 0.011 0.000 0.263 248 M C 1.253 177.517 176.300 -0.060 0.000 1.071 248 M CA 1.657 56.919 55.300 -0.064 0.000 1.096 248 M CB -0.713 31.837 32.600 -0.084 0.000 1.408 248 M HN -0.199 nan 8.290 nan 0.000 0.463 249 K N -0.958 119.414 120.400 -0.047 0.000 2.418 249 K HA 0.044 4.370 4.320 0.011 0.000 0.195 249 K C 0.287 176.865 176.600 -0.036 0.000 1.035 249 K CA 0.504 56.766 56.287 -0.042 0.000 1.003 249 K CB -0.069 32.410 32.500 -0.035 0.000 0.793 249 K HN 0.228 nan 8.250 nan 0.000 0.494 250 N N 0.697 119.377 118.700 -0.033 0.000 2.733 250 N HA 0.250 4.996 4.740 0.011 0.000 0.271 250 N C -1.850 173.644 175.510 -0.027 0.000 1.720 250 N CA -0.304 52.730 53.050 -0.027 0.000 0.803 250 N CB 0.987 39.464 38.487 -0.017 0.000 1.208 250 N HN 0.091 nan 8.380 nan 0.000 0.498 251 A N 0.112 122.907 122.820 -0.042 0.000 2.587 251 A HA 0.785 5.112 4.320 0.011 0.000 0.293 251 A C -0.983 176.550 177.584 -0.085 0.000 1.087 251 A CA -0.591 51.419 52.037 -0.045 0.000 0.692 251 A CB 1.392 20.363 19.000 -0.048 0.000 1.291 251 A HN 0.200 nan 8.150 nan 0.000 0.407 252 T N 1.599 116.087 114.554 -0.111 0.000 2.812 252 T HA 0.533 4.889 4.350 0.011 0.000 0.282 252 T C -0.492 173.968 174.700 -0.399 0.000 0.990 252 T CA 0.002 61.928 62.100 -0.288 0.000 0.960 252 T CB 0.591 69.226 68.868 -0.389 0.000 0.948 252 T HN 0.432 nan 8.240 nan 0.000 0.438 253 I N 3.848 124.192 120.570 -0.378 0.000 2.304 253 I HA 0.301 4.478 4.170 0.011 0.000 0.291 253 I C -0.773 175.137 176.117 -0.345 0.000 1.018 253 I CA -0.715 60.429 61.300 -0.260 0.000 1.260 253 I CB 0.519 38.427 38.000 -0.153 0.000 1.390 253 I HN 0.595 nan 8.210 nan 0.000 0.475 254 Y N 5.010 125.295 120.300 -0.025 0.000 2.326 254 Y HA 0.548 5.104 4.550 0.011 0.000 0.337 254 Y C 0.534 176.436 175.900 0.002 0.000 1.023 254 Y CA -0.778 57.316 58.100 -0.010 0.000 1.143 254 Y CB 1.396 39.847 38.460 -0.015 0.000 1.183 254 Y HN 0.569 nan 8.280 nan 0.000 0.485 255 A N 3.406 126.312 122.820 0.143 0.000 2.280 255 A HA 0.404 4.731 4.320 0.011 0.000 0.320 255 A C -1.095 176.565 177.584 0.127 0.000 1.366 255 A CA -0.482 51.618 52.037 0.105 0.000 0.938 255 A CB -0.319 18.724 19.000 0.072 0.000 1.157 255 A HN 0.868 nan 8.150 nan 0.000 0.536 256 H N 1.615 120.689 119.070 0.008 0.000 2.502 256 H HA 0.764 5.327 4.556 0.011 0.000 0.338 256 H C -0.367 174.930 175.328 -0.052 0.000 1.155 256 H CA 0.144 56.161 56.048 -0.051 0.000 1.237 256 H CB 1.468 31.154 29.762 -0.126 0.000 1.534 256 H HN 0.566 nan 8.280 nan 0.000 0.523 257 S N 3.546 118.617 115.700 -1.047 0.000 2.562 257 S HA 0.196 4.673 4.470 0.011 0.000 0.274 257 S C -0.398 173.793 174.600 -0.681 0.000 1.160 257 S CA -0.682 57.135 58.200 -0.638 0.000 0.933 257 S CB 0.160 63.275 63.200 -0.141 0.000 1.100 257 S HN 0.574 nan 8.310 nan 0.000 0.468 258 F N 3.063 122.842 119.950 -0.285 0.000 2.661 258 F HA 0.131 4.664 4.527 0.011 0.000 0.298 258 F C 1.562 177.332 175.800 -0.050 0.000 1.137 258 F CA 0.274 58.218 58.000 -0.094 0.000 1.454 258 F CB 0.046 39.048 39.000 0.002 0.000 1.103 258 F HN 0.457 nan 8.300 nan 0.000 0.577 259 L N -0.323 120.964 121.223 0.106 0.000 2.068 259 L HA -0.013 4.334 4.340 0.011 0.000 0.204 259 L C 0.692 177.655 176.870 0.156 0.000 1.076 259 L CA 1.193 56.084 54.840 0.085 0.000 0.753 259 L CB -0.863 41.194 42.059 -0.003 0.000 0.910 259 L HN 0.129 nan 8.230 nan 0.000 0.439 260 D N -3.475 117.015 120.400 0.151 0.000 2.553 260 D HA 0.296 4.943 4.640 0.011 0.000 0.249 260 D C 0.297 176.631 176.300 0.058 0.000 1.062 260 D CA -0.155 53.926 54.000 0.135 0.000 1.085 260 D CB 0.762 41.653 40.800 0.152 0.000 1.350 260 D HN -0.080 nan 8.370 nan 0.000 0.575 261 S N -1.224 114.509 115.700 0.055 0.000 2.552 261 S HA 0.382 4.859 4.470 0.011 0.000 0.246 261 S C -0.382 174.242 174.600 0.040 0.000 1.019 261 S CA -0.636 57.591 58.200 0.044 0.000 1.045 261 S CB -0.812 62.416 63.200 0.047 0.000 0.784 261 S HN 0.345 nan 8.310 nan 0.000 0.453 262 S N 1.056 116.778 115.700 0.036 0.000 2.578 262 S HA 0.692 5.169 4.470 0.011 0.000 0.301 262 S C -0.599 174.034 174.600 0.055 0.000 1.091 262 S CA -0.740 57.484 58.200 0.041 0.000 1.032 262 S CB 1.111 64.329 63.200 0.030 0.000 1.064 262 S HN 0.365 nan 8.310 nan 0.000 0.508 263 I N 2.384 122.999 120.570 0.075 0.000 2.833 263 I HA 0.298 4.475 4.170 0.011 0.000 0.286 263 I C -2.616 173.564 176.117 0.105 0.000 1.287 263 I CA -1.716 59.652 61.300 0.114 0.000 1.046 263 I CB 0.392 38.486 38.000 0.156 0.000 1.612 263 I HN 0.318 nan 8.210 nan 0.000 0.585 264 P HA 0.170 nan 4.420 nan 0.000 0.266 264 P C -0.599 176.705 177.300 0.006 0.000 1.186 264 P CA 0.309 63.431 63.100 0.036 0.000 0.767 264 P CB 0.458 32.181 31.700 0.039 0.000 0.820 265 M N 2.407 121.981 119.600 -0.043 0.000 2.263 265 M HA 0.373 4.860 4.480 0.011 0.000 0.295 265 M C -0.497 175.729 176.300 -0.124 0.000 1.028 265 M CA -0.214 54.998 55.300 -0.146 0.000 0.921 265 M CB 1.910 34.388 32.600 -0.204 0.000 1.601 265 M HN 0.141 nan 8.290 nan 0.000 0.440 266 I N 2.051 122.533 120.570 -0.145 0.000 2.317 266 I HA 0.199 4.375 4.170 0.011 0.000 0.286 266 I C 0.450 176.480 176.117 -0.144 0.000 1.119 266 I CA -0.157 61.078 61.300 -0.109 0.000 1.228 266 I CB 0.734 38.688 38.000 -0.077 0.000 1.476 266 I HN 0.612 nan 8.210 nan 0.000 0.514 267 T N 3.278 117.751 114.554 -0.135 0.000 2.874 267 T HA 0.402 4.758 4.350 0.011 0.000 0.281 267 T C -0.123 174.524 174.700 -0.089 0.000 0.994 267 T CA 0.119 62.138 62.100 -0.134 0.000 1.015 267 T CB 1.068 69.864 68.868 -0.120 0.000 1.028 267 T HN 0.454 nan 8.240 nan 0.000 0.523 268 T N 1.952 116.458 114.554 -0.079 0.000 3.237 268 T HA 0.598 4.955 4.350 0.011 0.000 0.319 268 T C -0.017 174.655 174.700 -0.046 0.000 1.037 268 T CA 0.491 62.555 62.100 -0.059 0.000 1.048 268 T CB 0.366 69.196 68.868 -0.065 0.000 1.081 268 T HN 1.309 nan 8.240 nan 0.000 0.455 269 G N 3.488 112.266 108.800 -0.036 0.000 2.593 269 G HA2 -0.215 3.752 3.960 0.011 0.000 0.237 269 G HA3 -0.215 3.752 3.960 0.011 0.000 0.237 269 G C 0.531 175.417 174.900 -0.024 0.000 1.312 269 G CA 0.153 45.236 45.100 -0.027 0.000 0.896 269 G HN 0.756 nan 8.290 nan 0.000 0.574 270 K N 1.417 121.807 120.400 -0.018 0.000 2.574 270 K HA 0.197 4.523 4.320 0.011 0.000 0.193 270 K C 1.842 178.436 176.600 -0.010 0.000 1.035 270 K CA 0.998 57.278 56.287 -0.012 0.000 0.982 270 K CB -0.546 31.950 32.500 -0.007 0.000 0.795 270 K HN 1.970 nan 8.250 nan 0.000 0.491 271 G N 2.238 111.026 108.800 -0.019 0.000 2.341 271 G HA2 -0.305 3.661 3.960 0.011 0.000 0.292 271 G HA3 -0.305 3.661 3.960 0.011 0.000 0.292 271 G C 0.380 175.286 174.900 0.009 0.000 1.021 271 G CA 0.772 45.859 45.100 -0.021 0.000 0.905 271 G HN 0.522 nan 8.290 nan 0.000 0.508 272 E N -0.580 119.626 120.200 0.010 0.000 2.152 272 E HA -0.036 4.320 4.350 0.011 0.000 0.192 272 E C 1.232 177.852 176.600 0.033 0.000 0.983 272 E CA 0.499 56.912 56.400 0.021 0.000 0.818 272 E CB 0.093 29.799 29.700 0.010 0.000 0.758 272 E HN 0.774 nan 8.360 nan 0.000 0.467 273 N N 0.722 119.437 118.700 0.025 0.000 2.508 273 N HA 0.187 4.934 4.740 0.011 0.000 0.285 273 N C -0.771 174.778 175.510 0.065 0.000 1.144 273 N CA -0.328 52.740 53.050 0.030 0.000 0.978 273 N CB 1.300 39.791 38.487 0.007 0.000 1.180 273 N HN -0.043 nan 8.380 nan 0.000 0.484 274 S N 0.745 116.500 115.700 0.091 0.000 2.570 274 S HA 0.694 5.170 4.470 0.011 0.000 0.286 274 S C -0.815 173.857 174.600 0.121 0.000 1.099 274 S CA -0.804 57.512 58.200 0.193 0.000 0.913 274 S CB 1.284 64.684 63.200 0.332 0.000 1.085 274 S HN 0.400 nan 8.310 nan 0.000 0.480 275 I N 1.703 122.366 120.570 0.154 0.000 2.569 275 I HA 0.465 4.642 4.170 0.011 0.000 0.290 275 I C -0.930 175.263 176.117 0.127 0.000 1.088 275 I CA -1.211 60.131 61.300 0.070 0.000 1.047 275 I CB 2.391 40.385 38.000 -0.011 0.000 1.237 275 I HN 0.709 nan 8.210 nan 0.000 0.421 276 V N 4.875 124.831 119.914 0.069 0.000 2.417 276 V HA 0.814 4.941 4.120 0.011 0.000 0.291 276 V C -0.154 175.946 176.094 0.010 0.000 1.024 276 V CA -0.608 61.735 62.300 0.073 0.000 0.861 276 V CB 1.398 33.234 31.823 0.021 0.000 0.985 276 V HN 0.534 nan 8.190 nan 0.000 0.436 277 V N 1.672 121.592 119.914 0.010 0.000 2.769 277 V HA 0.851 4.978 4.120 0.011 0.000 0.312 277 V C 0.120 176.197 176.094 -0.028 0.000 1.058 277 V CA -0.316 61.952 62.300 -0.054 0.000 0.952 277 V CB 1.609 33.387 31.823 -0.075 0.000 1.019 277 V HN 1.100 nan 8.190 nan 0.000 0.445 278 S N 1.859 117.493 115.700 -0.110 0.000 2.565 278 S HA 0.664 5.141 4.470 0.011 0.000 0.290 278 S C 0.112 174.714 174.600 0.002 0.000 1.150 278 S CA -0.768 57.416 58.200 -0.027 0.000 1.058 278 S CB 1.039 64.240 63.200 0.001 0.000 1.032 278 S HN 0.807 nan 8.310 nan 0.000 0.510 279 R N 2.246 122.805 120.500 0.097 0.000 2.734 279 R HA 0.276 4.622 4.340 0.011 0.000 0.395 279 R C -0.820 175.595 176.300 0.192 0.000 1.096 279 R CA -0.142 56.057 56.100 0.164 0.000 1.071 279 R CB 0.154 30.529 30.300 0.125 0.000 1.348 279 R HN 0.711 nan 8.270 nan 0.000 0.600 280 S N -2.057 113.801 115.700 0.263 0.000 2.634 280 S HA 0.849 5.325 4.470 0.011 0.000 0.296 280 S C 0.629 175.405 174.600 0.294 0.000 1.104 280 S CA -0.238 58.128 58.200 0.277 0.000 0.920 280 S CB 2.628 66.074 63.200 0.409 0.000 1.111 280 S HN 0.405 nan 8.310 nan 0.000 0.493 281 G N 1.280 110.183 108.800 0.172 0.000 2.564 281 G HA2 -0.001 3.965 3.960 0.011 0.000 0.273 281 G HA3 -0.001 3.965 3.960 0.011 0.000 0.273 281 G C 1.037 175.951 174.900 0.023 0.000 1.242 281 G CA 0.412 45.555 45.100 0.072 0.000 0.951 281 G HN 1.852 nan 8.290 nan 0.000 0.564 282 A N -1.691 121.070 122.820 -0.099 0.000 2.042 282 A HA -0.023 4.304 4.320 0.011 0.000 0.222 282 A C 2.087 179.625 177.584 -0.078 0.000 1.167 282 A CA 2.750 54.703 52.037 -0.140 0.000 0.649 282 A CB -0.575 18.269 19.000 -0.259 0.000 0.809 282 A HN 1.022 nan 8.150 nan 0.000 0.457 283 Y N 0.812 121.192 120.300 0.133 0.000 2.571 283 Y HA -0.062 4.495 4.550 0.011 0.000 0.294 283 Y C 2.677 178.660 175.900 0.138 0.000 1.141 283 Y CA 0.775 58.957 58.100 0.136 0.000 1.308 283 Y CB -0.548 37.988 38.460 0.127 0.000 1.002 283 Y HN 0.454 nan 8.280 nan 0.000 0.551 284 S N -0.425 115.424 115.700 0.248 0.000 2.595 284 S HA -0.096 4.381 4.470 0.011 0.000 0.235 284 S C 1.106 175.844 174.600 0.230 0.000 0.974 284 S CA 0.702 59.034 58.200 0.221 0.000 0.942 284 S CB -0.235 63.042 63.200 0.129 0.000 0.766 284 S HN 0.476 nan 8.310 nan 0.000 0.536 285 E N 0.683 121.017 120.200 0.222 0.000 2.465 285 E HA 0.210 4.566 4.350 0.011 0.000 0.195 285 E C 0.080 176.870 176.600 0.317 0.000 1.028 285 E CA -0.126 56.419 56.400 0.242 0.000 0.899 285 E CB 0.098 29.925 29.700 0.210 0.000 1.032 285 E HN 0.575 nan 8.360 nan 0.000 0.468 286 M N 0.332 120.109 119.600 0.296 0.000 2.207 286 M HA 0.038 4.525 4.480 0.011 0.000 0.311 286 M C 1.601 178.025 176.300 0.207 0.000 1.127 286 M CA 0.465 55.956 55.300 0.317 0.000 1.181 286 M CB 0.004 32.768 32.600 0.273 0.000 1.409 286 M HN -0.170 nan 8.290 nan 0.000 0.461 287 T N 0.228 114.870 114.554 0.148 0.000 2.777 287 T HA -0.086 4.271 4.350 0.011 0.000 0.266 287 T C -0.060 174.363 174.700 -0.462 0.000 1.040 287 T CA 1.513 63.470 62.100 -0.238 0.000 1.141 287 T CB -0.181 68.476 68.868 -0.352 0.000 0.868 287 T HN 0.453 nan 8.240 nan 0.000 0.444 288 Y N 0.194 120.567 120.300 0.122 0.000 2.364 288 Y HA 0.497 5.053 4.550 0.011 0.000 0.340 288 Y C 1.198 177.156 175.900 0.096 0.000 0.975 288 Y CA -1.392 56.762 58.100 0.090 0.000 1.089 288 Y CB 1.077 39.609 38.460 0.120 0.000 1.192 288 Y HN -0.303 nan 8.280 nan 0.000 0.454 289 R N 1.480 122.088 120.500 0.179 0.000 2.096 289 R HA -0.111 4.235 4.340 0.011 0.000 0.235 289 R C 0.307 176.687 176.300 0.134 0.000 1.127 289 R CA 0.910 57.089 56.100 0.131 0.000 0.968 289 R CB -0.254 30.086 30.300 0.066 0.000 0.861 289 R HN 0.861 nan 8.270 nan 0.000 0.440 290 N N -0.922 117.869 118.700 0.151 0.000 2.379 290 N HA -0.004 4.742 4.740 0.011 0.000 0.260 290 N C 0.607 176.193 175.510 0.128 0.000 1.254 290 N CA 0.182 53.298 53.050 0.111 0.000 0.958 290 N CB -0.059 38.478 38.487 0.084 0.000 1.208 290 N HN -0.059 nan 8.380 nan 0.000 0.532 291 G N -0.903 107.936 108.800 0.065 0.000 3.375 291 G HA2 -0.096 3.870 3.960 0.011 0.000 0.247 291 G HA3 -0.096 3.870 3.960 0.011 0.000 0.247 291 G C 0.562 175.471 174.900 0.016 0.000 1.343 291 G CA -0.339 44.780 45.100 0.031 0.000 1.368 291 G HN 0.630 nan 8.290 nan 0.000 0.549 292 Y N 2.230 122.506 120.300 -0.040 0.000 2.040 292 Y HA -0.321 4.236 4.550 0.011 0.000 0.275 292 Y C 2.692 178.541 175.900 -0.085 0.000 1.171 292 Y CA 2.358 60.377 58.100 -0.134 0.000 1.123 292 Y CB 0.122 38.355 38.460 -0.379 0.000 0.963 292 Y HN 0.501 nan 8.280 nan 0.000 0.493 293 E N -0.317 119.802 120.200 -0.134 0.000 2.333 293 E HA -0.205 4.151 4.350 0.011 0.000 0.198 293 E C 1.572 178.052 176.600 -0.201 0.000 1.007 293 E CA 1.597 57.894 56.400 -0.171 0.000 0.845 293 E CB -0.388 29.361 29.700 0.082 0.000 0.766 293 E HN 0.602 nan 8.360 nan 0.000 0.507 294 E N 1.032 121.124 120.200 -0.180 0.000 2.190 294 E HA 0.131 4.488 4.350 0.011 0.000 0.191 294 E C 1.956 178.407 176.600 -0.248 0.000 0.978 294 E CA 1.087 57.366 56.400 -0.202 0.000 0.839 294 E CB -0.058 29.549 29.700 -0.154 0.000 0.787 294 E HN 0.367 nan 8.360 nan 0.000 0.473 295 A N 0.913 123.582 122.820 -0.250 0.000 1.840 295 A HA -0.118 4.208 4.320 0.011 0.000 0.214 295 A C 2.171 179.575 177.584 -0.299 0.000 1.198 295 A CA 1.032 52.922 52.037 -0.244 0.000 0.608 295 A CB -0.684 18.198 19.000 -0.196 0.000 0.839 295 A HN 0.261 nan 8.150 nan 0.000 0.443 296 I N -0.179 120.137 120.570 -0.424 0.000 2.381 296 I HA -0.252 3.924 4.170 0.011 0.000 0.255 296 I C 2.319 178.303 176.117 -0.221 0.000 1.140 296 I CA 1.910 62.998 61.300 -0.352 0.000 1.404 296 I CB -0.273 37.377 38.000 -0.585 0.000 1.075 296 I HN 0.434 nan 8.210 nan 0.000 0.433 297 R N -0.392 119.861 120.500 -0.412 0.000 2.064 297 R HA 0.045 4.392 4.340 0.011 0.000 0.221 297 R C 2.313 178.194 176.300 -0.699 0.000 1.136 297 R CA 0.847 56.389 56.100 -0.930 0.000 0.980 297 R CB -0.310 29.471 30.300 -0.865 0.000 0.876 297 R HN 0.327 nan 8.270 nan 0.000 0.437 298 L N 1.003 121.961 121.223 -0.442 0.000 2.012 298 L HA -0.222 4.124 4.340 0.011 0.000 0.210 298 L C 2.641 179.359 176.870 -0.253 0.000 1.073 298 L CA 1.703 56.350 54.840 -0.322 0.000 0.748 298 L CB -0.401 41.513 42.059 -0.241 0.000 0.891 298 L HN 0.363 nan 8.230 nan 0.000 0.431 299 Q N -1.056 118.611 119.800 -0.222 0.000 2.119 299 Q HA -0.154 4.193 4.340 0.011 0.000 0.201 299 Q C 2.150 178.062 176.000 -0.146 0.000 0.972 299 Q CA 1.920 57.627 55.803 -0.160 0.000 0.847 299 Q CB -0.192 28.466 28.738 -0.134 0.000 0.903 299 Q HN 0.508 nan 8.270 nan 0.000 0.433 300 T N 0.829 115.279 114.554 -0.172 0.000 2.737 300 T HA -0.064 4.293 4.350 0.011 0.000 0.265 300 T C 1.673 176.348 174.700 -0.041 0.000 1.038 300 T CA 0.916 62.946 62.100 -0.118 0.000 1.144 300 T CB -0.006 68.779 68.868 -0.137 0.000 0.866 300 T HN 0.144 nan 8.240 nan 0.000 0.434 301 M N 1.135 120.665 119.600 -0.116 0.000 2.557 301 M HA 0.264 4.750 4.480 0.011 0.000 0.259 301 M C 2.466 178.774 176.300 0.014 0.000 1.086 301 M CA 0.233 55.549 55.300 0.025 0.000 1.096 301 M CB -1.410 31.067 32.600 -0.205 0.000 1.424 301 M HN 0.281 nan 8.290 nan 0.000 0.488 302 A N -0.316 122.458 122.820 -0.077 0.000 2.119 302 A HA -0.090 4.237 4.320 0.011 0.000 0.216 302 A C 2.035 179.578 177.584 -0.068 0.000 1.152 302 A CA 0.690 52.682 52.037 -0.075 0.000 0.708 302 A CB -0.422 18.520 19.000 -0.096 0.000 0.805 302 A HN 0.558 nan 8.150 nan 0.000 0.460 303 Q N -1.395 118.330 119.800 -0.125 0.000 2.364 303 Q HA -0.099 4.247 4.340 0.011 0.000 0.207 303 Q C -0.397 175.414 176.000 -0.315 0.000 0.970 303 Q CA 0.652 56.306 55.803 -0.249 0.000 0.888 303 Q CB -0.125 28.384 28.738 -0.382 0.000 0.951 303 Q HN 0.816 nan 8.270 nan 0.000 0.469 304 Y N 1.813 122.154 120.300 0.070 0.000 2.817 304 Y HA 0.019 4.576 4.550 0.011 0.000 0.339 304 Y C 0.879 176.851 175.900 0.121 0.000 1.281 304 Y CA -0.732 57.456 58.100 0.147 0.000 1.564 304 Y CB -0.063 38.482 38.460 0.142 0.000 1.628 304 Y HN 0.160 nan 8.280 nan 0.000 0.489 305 D N -0.455 120.053 120.400 0.181 0.000 2.249 305 D HA -0.014 4.632 4.640 0.011 0.000 0.205 305 D C 1.113 177.559 176.300 0.243 0.000 0.962 305 D CA 0.305 54.397 54.000 0.153 0.000 0.860 305 D CB 0.099 40.945 40.800 0.077 0.000 0.955 305 D HN 0.486 nan 8.370 nan 0.000 0.505 306 G N -0.305 108.690 108.800 0.326 0.000 2.432 306 G HA2 0.315 4.282 3.960 0.011 0.000 0.257 306 G HA3 0.315 4.282 3.960 0.011 0.000 0.257 306 G C -1.641 173.624 174.900 0.610 0.000 1.238 306 G CA -0.298 45.071 45.100 0.448 0.000 0.838 306 G HN 0.194 nan 8.290 nan 0.000 0.547 307 Y N 1.064 121.634 120.300 0.450 0.000 2.307 307 Y HA 0.556 5.112 4.550 0.010 0.000 0.323 307 Y C -0.205 175.863 175.900 0.280 0.000 1.100 307 Y CA -0.793 57.520 58.100 0.354 0.000 1.140 307 Y CB 1.498 40.125 38.460 0.279 0.000 1.159 307 Y HN 0.866 nan 8.280 nan 0.000 0.436 308 A N 5.682 128.406 122.820 -0.161 0.000 2.469 308 A HA 0.871 5.198 4.320 0.011 0.000 0.299 308 A C -1.434 175.679 177.584 -0.784 0.000 1.098 308 A CA -0.969 50.773 52.037 -0.492 0.000 0.737 308 A CB 1.690 20.172 19.000 -0.864 0.000 1.312 308 A HN 0.652 nan 8.150 nan 0.000 0.414 309 K N -0.882 118.952 120.400 -0.945 0.000 2.350 309 K HA 0.854 5.180 4.320 0.011 0.000 0.241 309 K C -0.571 175.460 176.600 -0.948 0.000 0.994 309 K CA -0.423 55.283 56.287 -0.968 0.000 0.839 309 K CB 1.820 33.610 32.500 -1.183 0.000 1.244 309 K HN 1.525 nan 8.250 nan 0.000 0.443 310 C N -1.670 117.243 119.300 -0.645 0.000 3.295 310 C HA 0.767 5.234 4.460 0.011 0.000 0.341 310 C C -1.047 173.738 174.990 -0.341 0.000 1.418 310 C CA -0.728 57.986 59.018 -0.507 0.000 1.240 310 C CB 1.110 28.547 27.740 -0.504 0.000 1.562 310 C HN 0.926 nan 8.230 nan 0.000 0.457 311 S N -0.182 115.237 115.700 -0.469 0.000 2.599 311 S HA 0.928 5.404 4.470 0.011 0.000 0.294 311 S C -0.684 173.388 174.600 -0.881 0.000 1.094 311 S CA 0.276 58.148 58.200 -0.548 0.000 0.931 311 S CB 2.027 64.941 63.200 -0.477 0.000 1.093 311 S HN 1.568 nan 8.310 nan 0.000 0.488 312 T N 1.563 115.785 114.554 -0.552 0.000 2.739 312 T HA 0.471 4.828 4.350 0.011 0.000 0.303 312 T C -1.300 173.394 174.700 -0.011 0.000 1.389 312 T CA -0.651 61.312 62.100 -0.229 0.000 1.001 312 T CB 0.555 69.355 68.868 -0.113 0.000 1.436 312 T HN 0.587 nan 8.240 nan 0.000 0.500 313 I N 2.469 123.101 120.570 0.104 0.000 2.598 313 I HA 0.240 4.417 4.170 0.011 0.000 0.284 313 I C 1.643 177.724 176.117 -0.060 0.000 1.140 313 I CA 0.003 61.338 61.300 0.058 0.000 1.420 313 I CB 0.437 38.481 38.000 0.075 0.000 1.387 313 I HN 0.903 nan 8.210 nan 0.000 0.553 314 G N 6.330 115.059 108.800 -0.118 0.000 2.641 314 G HA2 -0.254 3.712 3.960 0.011 0.000 0.293 314 G HA3 -0.254 3.712 3.960 0.011 0.000 0.293 314 G C 0.097 174.728 174.900 -0.448 0.000 0.541 314 G CA 0.244 45.163 45.100 -0.303 0.000 1.196 314 G HN 0.890 nan 8.290 nan 0.000 0.237 315 N N 1.982 120.428 118.700 -0.422 0.000 2.491 315 N HA 0.337 5.084 4.740 0.011 0.000 0.274 315 N C 0.240 175.561 175.510 -0.316 0.000 1.023 315 N CA -0.987 51.865 53.050 -0.329 0.000 0.902 315 N CB 0.572 38.986 38.487 -0.122 0.000 1.267 315 N HN 0.205 nan 8.380 nan 0.000 0.503 316 F N 2.171 122.106 119.950 -0.025 0.000 2.695 316 F HA 0.204 4.737 4.527 0.011 0.000 0.301 316 F C 1.257 177.056 175.800 -0.001 0.000 1.182 316 F CA -0.043 57.921 58.000 -0.059 0.000 1.412 316 F CB -0.156 38.728 39.000 -0.192 0.000 1.056 316 F HN 0.550 nan 8.300 nan 0.000 0.522 317 N N -0.100 118.646 118.700 0.077 0.000 2.282 317 N HA 0.166 4.912 4.740 0.011 0.000 0.185 317 N C 0.046 175.509 175.510 -0.078 0.000 1.099 317 N CA -0.132 52.924 53.050 0.010 0.000 0.878 317 N CB 0.411 38.881 38.487 -0.028 0.000 0.993 317 N HN 0.184 nan 8.380 nan 0.000 0.481 318 L N 2.131 123.295 121.223 -0.099 0.000 2.325 318 L HA 0.211 4.558 4.340 0.011 0.000 0.284 318 L C 0.359 177.199 176.870 -0.049 0.000 1.089 318 L CA -0.134 54.602 54.840 -0.173 0.000 0.836 318 L CB 0.272 42.204 42.059 -0.211 0.000 1.184 318 L HN 0.076 nan 8.230 nan 0.000 0.444 319 T N 1.166 115.684 114.554 -0.060 0.000 2.907 319 T HA 0.590 4.947 4.350 0.011 0.000 0.292 319 T C -2.791 171.854 174.700 -0.092 0.000 1.043 319 T CA -2.397 59.712 62.100 0.015 0.000 1.003 319 T CB 2.204 71.150 68.868 0.129 0.000 1.084 319 T HN 0.190 nan 8.240 nan 0.000 0.483 320 P HA 0.310 nan 4.420 nan 0.000 0.267 320 P C 1.051 177.988 177.300 -0.606 0.000 1.200 320 P CA 1.058 63.925 63.100 -0.388 0.000 0.772 320 P CB 0.528 31.943 31.700 -0.475 0.000 0.855 321 G N 1.110 109.542 108.800 -0.615 0.000 2.308 321 G HA2 -0.245 3.722 3.960 0.011 0.000 0.221 321 G HA3 -0.245 3.722 3.960 0.011 0.000 0.221 321 G C 0.189 174.912 174.900 -0.294 0.000 1.032 321 G CA 0.079 44.799 45.100 -0.633 0.000 0.623 321 G HN 0.731 nan 8.290 nan 0.000 0.506 322 V N -0.017 119.767 119.914 -0.216 0.000 2.901 322 V HA 0.543 4.670 4.120 0.011 0.000 0.307 322 V C 0.650 176.647 176.094 -0.161 0.000 1.084 322 V CA 0.483 62.693 62.300 -0.150 0.000 1.184 322 V CB 1.367 33.082 31.823 -0.180 0.000 0.941 322 V HN 0.607 nan 8.190 nan 0.000 0.493 323 K N 4.049 124.356 120.400 -0.155 0.000 2.201 323 K HA 0.531 4.857 4.320 0.011 0.000 0.278 323 K C -1.110 175.304 176.600 -0.310 0.000 1.027 323 K CA -0.777 55.317 56.287 -0.322 0.000 0.909 323 K CB 0.926 33.284 32.500 -0.237 0.000 1.062 323 K HN 0.731 nan 8.250 nan 0.000 0.465 324 I N 5.651 125.966 120.570 -0.424 0.000 2.465 324 I HA 0.318 4.494 4.170 0.011 0.000 0.291 324 I C -0.395 175.395 176.117 -0.545 0.000 1.014 324 I CA -0.991 60.017 61.300 -0.486 0.000 1.093 324 I CB 1.455 39.035 38.000 -0.700 0.000 1.267 324 I HN 0.636 nan 8.210 nan 0.000 0.431 325 I N 7.139 127.400 120.570 -0.516 0.000 2.382 325 I HA 0.428 4.604 4.170 0.011 0.000 0.286 325 I C -1.123 174.717 176.117 -0.461 0.000 1.002 325 I CA -0.631 60.451 61.300 -0.363 0.000 1.135 325 I CB 1.089 38.960 38.000 -0.215 0.000 1.288 325 I HN 0.309 nan 8.210 nan 0.000 0.448 326 F N 6.139 125.931 119.950 -0.264 0.000 2.385 326 F HA 0.344 4.878 4.527 0.012 0.000 0.336 326 F C 0.461 176.177 175.800 -0.140 0.000 1.100 326 F CA -0.602 57.175 58.000 -0.373 0.000 1.116 326 F CB 1.341 39.848 39.000 -0.821 0.000 1.166 326 F HN 0.503 nan 8.300 nan 0.000 0.511 327 N N 1.627 120.396 118.700 0.114 0.000 2.238 327 N HA 0.333 5.079 4.740 0.011 0.000 0.302 327 N C -1.736 173.852 175.510 0.131 0.000 1.072 327 N CA -0.466 52.663 53.050 0.132 0.000 0.792 327 N CB 1.723 40.275 38.487 0.110 0.000 1.425 327 N HN 0.618 nan 8.380 nan 0.000 0.478 328 D N -1.260 119.242 120.400 0.170 0.000 2.732 328 D HA 0.383 5.029 4.640 0.011 0.000 0.292 328 D C 0.243 176.594 176.300 0.085 0.000 1.135 328 D CA -0.413 53.675 54.000 0.147 0.000 1.071 328 D CB 1.318 42.274 40.800 0.261 0.000 1.457 328 D HN 0.362 nan 8.370 nan 0.000 0.547 329 S N -0.453 115.283 115.700 0.058 0.000 2.548 329 S HA 0.074 4.550 4.470 0.011 0.000 0.215 329 S C 1.214 175.826 174.600 0.020 0.000 0.976 329 S CA 0.290 58.511 58.200 0.034 0.000 0.908 329 S CB 0.166 63.380 63.200 0.024 0.000 0.781 329 S HN 0.295 nan 8.310 nan 0.000 0.519 330 K N 1.767 122.175 120.400 0.012 0.000 2.477 330 K HA 0.291 4.618 4.320 0.011 0.000 0.208 330 K C -0.292 176.288 176.600 -0.034 0.000 1.117 330 K CA -0.136 56.139 56.287 -0.019 0.000 1.039 330 K CB -0.292 32.180 32.500 -0.046 0.000 0.937 330 K HN 0.153 nan 8.250 nan 0.000 0.570 331 N N 1.801 120.505 118.700 0.008 0.000 2.705 331 N HA -0.256 4.490 4.740 0.011 0.000 0.255 331 N C 0.118 175.590 175.510 -0.064 0.000 1.008 331 N CA 1.036 54.106 53.050 0.033 0.000 0.742 331 N CB -1.066 37.446 38.487 0.041 0.000 0.906 331 N HN 0.597 nan 8.380 nan 0.000 0.541 332 Q N -0.660 118.958 119.800 -0.303 0.000 2.444 332 Q HA 0.012 4.358 4.340 0.011 0.000 0.206 332 Q C -0.594 174.978 176.000 -0.714 0.000 0.948 332 Q CA 0.668 56.081 55.803 -0.650 0.000 0.946 332 Q CB 0.229 28.360 28.738 -1.013 0.000 1.027 332 Q HN 0.393 nan 8.270 nan 0.000 0.513 333 F N -0.842 119.225 119.950 0.194 0.000 2.931 333 F HA 0.373 4.906 4.527 0.010 0.000 0.375 333 F C 0.154 176.140 175.800 0.308 0.000 1.243 333 F CA -0.958 57.258 58.000 0.360 0.000 1.206 333 F CB 0.708 39.828 39.000 0.200 0.000 1.643 333 F HN -0.261 nan 8.300 nan 0.000 0.593 334 K N 0.127 120.752 120.400 0.375 0.000 2.400 334 K HA 0.092 4.418 4.320 0.011 0.000 0.194 334 K C 1.029 177.781 176.600 0.254 0.000 1.033 334 K CA 0.372 56.813 56.287 0.258 0.000 1.021 334 K CB 0.184 32.777 32.500 0.155 0.000 0.808 334 K HN 0.516 nan 8.250 nan 0.000 0.505 335 T N 0.172 114.922 114.554 0.327 0.000 2.816 335 T HA 0.145 4.501 4.350 0.011 0.000 0.282 335 T C -0.421 174.405 174.700 0.210 0.000 0.993 335 T CA -0.565 61.657 62.100 0.203 0.000 0.994 335 T CB 0.519 69.456 68.868 0.114 0.000 1.025 335 T HN 0.114 nan 8.240 nan 0.000 0.529 336 E N 1.156 121.381 120.200 0.041 0.000 2.313 336 E HA 0.409 4.766 4.350 0.011 0.000 0.272 336 E C -1.050 175.375 176.600 -0.291 0.000 1.038 336 E CA -0.355 56.012 56.400 -0.056 0.000 0.863 336 E CB 0.790 30.398 29.700 -0.153 0.000 1.060 336 E HN 0.406 nan 8.360 nan 0.000 0.402 337 F N 0.918 120.549 119.950 -0.532 0.000 2.538 337 F HA 0.408 4.942 4.527 0.011 0.000 0.325 337 F C -0.653 174.558 175.800 -0.981 0.000 1.066 337 F CA -0.801 56.862 58.000 -0.563 0.000 0.946 337 F CB 0.990 39.729 39.000 -0.434 0.000 1.199 337 F HN 0.320 nan 8.300 nan 0.000 0.473 338 Y N 0.561 120.576 120.300 -0.475 0.000 2.338 338 Y HA 0.442 4.999 4.550 0.011 0.000 0.333 338 Y C -0.431 175.065 175.900 -0.674 0.000 0.968 338 Y CA -1.273 56.404 58.100 -0.705 0.000 1.123 338 Y CB 1.607 39.386 38.460 -1.135 0.000 1.165 338 Y HN 0.203 nan 8.280 nan 0.000 0.452 339 V N 4.441 124.159 119.914 -0.327 0.000 2.416 339 V HA -0.128 3.999 4.120 0.011 0.000 0.267 339 V C 1.255 177.196 176.094 -0.254 0.000 1.007 339 V CA 0.716 62.858 62.300 -0.264 0.000 1.102 339 V CB 0.127 31.809 31.823 -0.236 0.000 1.035 339 V HN 0.938 nan 8.190 nan 0.000 0.473 340 D N 4.297 124.626 120.400 -0.117 0.000 2.117 340 D HA -0.070 4.576 4.640 0.011 0.000 0.198 340 D C 0.758 177.038 176.300 -0.033 0.000 0.982 340 D CA 1.409 55.456 54.000 0.079 0.000 0.828 340 D CB 0.713 41.832 40.800 0.533 0.000 0.967 340 D HN 0.857 nan 8.370 nan 0.000 0.464 341 E N -0.817 119.384 120.200 0.003 0.000 2.380 341 E HA 0.381 4.738 4.350 0.011 0.000 0.281 341 E C -1.778 174.785 176.600 -0.062 0.000 0.999 341 E CA -0.941 55.435 56.400 -0.041 0.000 0.800 341 E CB 1.949 31.647 29.700 -0.003 0.000 1.228 341 E HN -0.105 nan 8.360 nan 0.000 0.436 342 V N 2.843 122.697 119.914 -0.099 0.000 2.864 342 V HA 0.754 4.881 4.120 0.011 0.000 0.314 342 V C -1.615 174.368 176.094 -0.185 0.000 1.073 342 V CA -0.707 61.501 62.300 -0.153 0.000 0.956 342 V CB 1.603 33.287 31.823 -0.231 0.000 1.023 342 V HN 0.716 nan 8.190 nan 0.000 0.435 343 I N 5.424 125.880 120.570 -0.190 0.000 2.499 343 I HA 0.514 4.691 4.170 0.011 0.000 0.288 343 I C -0.636 175.389 176.117 -0.154 0.000 1.048 343 I CA -0.309 60.930 61.300 -0.101 0.000 1.062 343 I CB 1.853 39.880 38.000 0.046 0.000 1.238 343 I HN 0.570 nan 8.210 nan 0.000 0.426 344 H N 5.048 124.168 119.070 0.082 0.000 2.552 344 H HA 0.396 4.959 4.556 0.011 0.000 0.311 344 H C -0.658 174.724 175.328 0.090 0.000 1.071 344 H CA -0.323 55.763 56.048 0.062 0.000 1.307 344 H CB 1.591 31.468 29.762 0.191 0.000 1.416 344 H HN 0.554 nan 8.280 nan 0.000 0.464 345 E N 4.265 124.557 120.200 0.153 0.000 2.165 345 E HA 0.420 4.777 4.350 0.011 0.000 0.266 345 E C -1.327 175.351 176.600 0.131 0.000 0.889 345 E CA -0.903 55.593 56.400 0.160 0.000 0.756 345 E CB 0.649 30.479 29.700 0.217 0.000 1.131 345 E HN 0.407 nan 8.360 nan 0.000 0.411 346 L N 0.986 122.295 121.223 0.143 0.000 2.775 346 L HA 0.710 5.056 4.340 0.011 0.000 0.263 346 L C -0.918 176.020 176.870 0.113 0.000 1.017 346 L CA -0.788 54.127 54.840 0.124 0.000 0.891 346 L CB 1.469 43.616 42.059 0.147 0.000 1.482 346 L HN 0.302 nan 8.230 nan 0.000 0.410 347 S N -1.031 114.728 115.700 0.099 0.000 2.704 347 S HA 0.479 4.956 4.470 0.011 0.000 0.296 347 S C 0.431 175.077 174.600 0.077 0.000 1.138 347 S CA 0.024 58.279 58.200 0.092 0.000 0.875 347 S CB 1.438 64.695 63.200 0.095 0.000 1.151 347 S HN 1.018 nan 8.310 nan 0.000 0.500 348 N N 1.729 120.474 118.700 0.075 0.000 2.586 348 N HA -0.165 4.582 4.740 0.011 0.000 0.191 348 N C 0.855 176.433 175.510 0.113 0.000 1.085 348 N CA 1.899 54.989 53.050 0.067 0.000 0.921 348 N CB -0.797 37.736 38.487 0.076 0.000 0.954 348 N HN 0.700 nan 8.380 nan 0.000 0.448 349 N N -1.838 116.940 118.700 0.130 0.000 2.324 349 N HA -0.034 4.712 4.740 0.011 0.000 0.192 349 N C 0.305 175.955 175.510 0.233 0.000 1.046 349 N CA 0.007 53.173 53.050 0.193 0.000 0.898 349 N CB -0.112 38.455 38.487 0.134 0.000 1.079 349 N HN 0.098 nan 8.380 nan 0.000 0.456 350 N N -1.158 117.631 118.700 0.149 0.000 3.283 350 N HA 0.451 5.198 4.740 0.011 0.000 0.338 350 N C -2.035 173.527 175.510 0.087 0.000 1.517 350 N CA -0.551 52.580 53.050 0.134 0.000 0.733 350 N CB 2.191 40.749 38.487 0.119 0.000 1.797 350 N HN 0.442 nan 8.380 nan 0.000 0.637 351 S N -0.988 114.748 115.700 0.059 0.000 2.547 351 S HA 0.675 5.152 4.470 0.011 0.000 0.270 351 S C -1.446 173.142 174.600 -0.020 0.000 1.150 351 S CA -0.752 57.462 58.200 0.023 0.000 0.850 351 S CB 0.501 63.693 63.200 -0.013 0.000 1.118 351 S HN 0.793 nan 8.310 nan 0.000 0.461 352 V N -1.128 118.756 119.914 -0.050 0.000 2.789 352 V HA 0.904 5.031 4.120 0.011 0.000 0.311 352 V C -0.710 175.203 176.094 -0.302 0.000 1.073 352 V CA -0.594 61.627 62.300 -0.132 0.000 0.921 352 V CB 1.464 33.236 31.823 -0.086 0.000 1.009 352 V HN 0.983 nan 8.190 nan 0.000 0.426 353 T N 4.118 118.467 114.554 -0.343 0.000 2.786 353 T HA 0.552 4.909 4.350 0.011 0.000 0.283 353 T C -0.715 173.722 174.700 -0.438 0.000 0.992 353 T CA -0.239 61.645 62.100 -0.359 0.000 0.954 353 T CB 0.355 69.097 68.868 -0.209 0.000 0.934 353 T HN 0.825 nan 8.240 nan 0.000 0.440 354 H N 3.042 122.052 119.070 -0.099 0.000 2.517 354 H HA 0.482 5.045 4.556 0.011 0.000 0.317 354 H C -0.710 174.605 175.328 -0.021 0.000 1.080 354 H CA -0.853 55.162 56.048 -0.055 0.000 1.301 354 H CB 1.305 31.105 29.762 0.062 0.000 1.425 354 H HN 0.260 nan 8.280 nan 0.000 0.471 355 L N 3.693 124.950 121.223 0.057 0.000 2.341 355 L HA 0.287 4.633 4.340 0.011 0.000 0.278 355 L C -0.682 176.225 176.870 0.062 0.000 1.005 355 L CA -0.428 54.432 54.840 0.032 0.000 0.818 355 L CB 1.048 43.050 42.059 -0.096 0.000 1.259 355 L HN 0.542 nan 8.230 nan 0.000 0.418 356 Y N 4.994 125.176 120.300 -0.198 0.000 2.345 356 Y HA 0.642 5.197 4.550 0.010 0.000 0.331 356 Y C 0.215 175.925 175.900 -0.316 0.000 0.959 356 Y CA -0.975 56.947 58.100 -0.297 0.000 1.204 356 Y CB 1.401 39.772 38.460 -0.148 0.000 1.135 356 Y HN 0.445 nan 8.280 nan 0.000 0.477 357 M N 3.951 123.355 119.600 -0.326 0.000 2.518 357 M HA 0.605 5.092 4.480 0.011 0.000 0.300 357 M C -1.648 174.577 176.300 -0.125 0.000 1.175 357 M CA -0.889 54.284 55.300 -0.212 0.000 0.890 357 M CB 1.879 34.392 32.600 -0.144 0.000 1.710 357 M HN 0.510 nan 8.290 nan 0.000 0.453 358 F N -0.419 119.648 119.950 0.196 0.000 2.450 358 F HA 0.951 5.485 4.527 0.010 0.000 0.328 358 F C 0.032 175.979 175.800 0.245 0.000 1.068 358 F CA -0.472 57.751 58.000 0.372 0.000 1.007 358 F CB 1.482 40.791 39.000 0.514 0.000 1.251 358 F HN 0.908 nan 8.300 nan 0.000 0.492 359 T N -0.188 114.710 114.554 0.573 0.000 2.627 359 T HA 0.377 4.734 4.350 0.011 0.000 0.294 359 T C -1.835 173.173 174.700 0.513 0.000 1.230 359 T CA -0.782 61.541 62.100 0.371 0.000 1.084 359 T CB 0.947 69.582 68.868 -0.387 0.000 1.693 359 T HN 1.075 nan 8.240 nan 0.000 0.465 360 N N 0.043 118.901 118.700 0.262 0.000 2.405 360 N HA 0.674 5.420 4.740 0.011 0.000 0.285 360 N C 0.404 175.967 175.510 0.088 0.000 1.262 360 N CA -0.166 52.963 53.050 0.132 0.000 0.773 360 N CB 1.538 40.010 38.487 -0.026 0.000 1.490 360 N HN 0.672 nan 8.380 nan 0.000 0.486 361 A N 0.262 123.106 122.820 0.039 0.000 1.881 361 A HA 0.229 4.555 4.320 0.011 0.000 0.210 361 A C 1.036 178.623 177.584 0.005 0.000 1.239 361 A CA 1.781 53.827 52.037 0.016 0.000 0.629 361 A CB -0.785 18.212 19.000 -0.005 0.000 0.906 361 A HN 0.875 nan 8.150 nan 0.000 0.460 362 T N -3.168 111.380 114.554 -0.011 0.000 2.572 362 T HA 0.701 5.058 4.350 0.011 0.000 0.244 362 T C -0.768 173.919 174.700 -0.022 0.000 0.860 362 T CA -0.591 61.503 62.100 -0.011 0.000 1.125 362 T CB 1.023 69.881 68.868 -0.016 0.000 1.491 362 T HN 0.223 nan 8.240 nan 0.000 0.532 363 K N -1.005 119.383 120.400 -0.019 0.000 2.625 363 K HA 0.773 5.100 4.320 0.011 0.000 0.284 363 K C -2.200 174.394 176.600 -0.010 0.000 0.984 363 K CA -0.685 55.589 56.287 -0.022 0.000 0.865 363 K CB 1.291 33.795 32.500 0.006 0.000 1.468 363 K HN 0.776 nan 8.250 nan 0.000 0.407 364 L N 0.367 121.586 121.223 -0.008 0.000 2.720 364 L HA 0.467 4.814 4.340 0.011 0.000 0.261 364 L C -1.060 175.823 176.870 0.022 0.000 1.046 364 L CA -0.959 53.883 54.840 0.003 0.000 0.886 364 L CB 2.265 44.317 42.059 -0.012 0.000 1.493 364 L HN 0.673 nan 8.230 nan 0.000 0.407 365 E N -0.105 120.109 120.200 0.025 0.000 2.035 365 E HA 0.212 4.569 4.350 0.011 0.000 0.271 365 E C 0.264 176.882 176.600 0.029 0.000 0.953 365 E CA -0.078 56.346 56.400 0.040 0.000 0.777 365 E CB 1.001 30.725 29.700 0.040 0.000 1.104 365 E HN 0.674 nan 8.360 nan 0.000 0.408 366 T N 1.326 115.898 114.554 0.031 0.000 3.031 366 T HA 0.047 4.404 4.350 0.011 0.000 0.254 366 T C 1.694 176.412 174.700 0.030 0.000 1.060 366 T CA 0.036 62.143 62.100 0.012 0.000 1.135 366 T CB -0.229 68.630 68.868 -0.016 0.000 0.896 366 T HN 0.519 nan 8.240 nan 0.000 0.472 367 I N 1.922 122.526 120.570 0.057 0.000 2.974 367 I HA -0.166 4.011 4.170 0.011 0.000 0.277 367 I C 0.496 176.673 176.117 0.099 0.000 1.259 367 I CA 1.149 62.502 61.300 0.087 0.000 1.434 367 I CB -0.490 37.572 38.000 0.103 0.000 1.118 367 I HN 0.206 nan 8.210 nan 0.000 0.495 368 D N 0.315 120.757 120.400 0.071 0.000 2.957 368 D HA 0.188 4.834 4.640 0.011 0.000 0.352 368 D C -2.058 174.274 176.300 0.053 0.000 1.352 368 D CA -0.959 53.076 54.000 0.058 0.000 0.831 368 D CB 0.459 41.278 40.800 0.032 0.000 1.147 368 D HN 0.143 nan 8.370 nan 0.000 0.467 369 P HA 0.136 nan 4.420 nan 0.000 0.285 369 P C 0.267 177.602 177.300 0.059 0.000 1.259 369 P CA -0.571 62.570 63.100 0.068 0.000 0.794 369 P CB 1.361 33.099 31.700 0.063 0.000 0.940 370 V N 1.041 120.958 119.914 0.004 0.000 2.790 370 V HA 0.020 4.147 4.120 0.011 0.000 0.304 370 V C 0.229 176.287 176.094 -0.060 0.000 1.142 370 V CA 0.109 62.388 62.300 -0.034 0.000 1.282 370 V CB -0.922 30.886 31.823 -0.026 0.000 0.877 370 V HN 0.767 nan 8.190 nan 0.000 0.504 371 K N 3.587 123.893 120.400 -0.157 0.000 2.443 371 K HA 0.782 5.109 4.320 0.011 0.000 0.252 371 K C -1.623 174.946 176.600 -0.053 0.000 0.933 371 K CA -0.984 55.156 56.287 -0.245 0.000 0.792 371 K CB 2.289 34.243 32.500 -0.909 0.000 1.185 371 K HN 0.454 nan 8.250 nan 0.000 0.425 372 V N 3.222 123.177 119.914 0.069 0.000 2.333 372 V HA 0.230 4.357 4.120 0.011 0.000 0.274 372 V C 0.149 176.354 176.094 0.186 0.000 1.028 372 V CA -0.794 61.565 62.300 0.098 0.000 0.851 372 V CB 1.012 32.870 31.823 0.059 0.000 1.000 372 V HN 0.743 nan 8.190 nan 0.000 0.456 373 K N 3.297 123.766 120.400 0.115 0.000 2.436 373 K HA 0.080 4.407 4.320 0.011 0.000 0.275 373 K C 0.245 176.815 176.600 -0.051 0.000 0.999 373 K CA -0.039 56.243 56.287 -0.008 0.000 0.980 373 K CB 0.349 32.814 32.500 -0.059 0.000 0.919 373 K HN 0.747 nan 8.250 nan 0.000 0.484 374 N N 1.758 120.396 118.700 -0.103 0.000 2.518 374 N HA 0.022 4.769 4.740 0.011 0.000 0.283 374 N C -0.723 174.718 175.510 -0.114 0.000 1.119 374 N CA -0.216 52.788 53.050 -0.075 0.000 0.983 374 N CB 1.079 39.560 38.487 -0.009 0.000 1.139 374 N HN 0.369 nan 8.380 nan 0.000 0.465 375 E N 1.961 122.035 120.200 -0.209 0.000 2.499 375 E HA 0.195 4.551 4.350 0.011 0.000 0.199 375 E C -0.608 175.846 176.600 -0.243 0.000 1.016 375 E CA 0.173 56.415 56.400 -0.264 0.000 0.933 375 E CB -0.075 29.399 29.700 -0.377 0.000 1.050 375 E HN 0.577 nan 8.360 nan 0.000 0.462 376 F N 0.380 120.337 119.950 0.012 0.000 2.814 376 F HA 0.301 4.834 4.527 0.011 0.000 0.326 376 F C 0.857 176.677 175.800 0.034 0.000 1.159 376 F CA -0.758 57.258 58.000 0.026 0.000 1.234 376 F CB 0.748 39.772 39.000 0.040 0.000 1.016 376 F HN -0.136 nan 8.300 nan 0.000 0.510 377 K N 0.000 120.501 120.400 0.169 0.000 2.780 377 K HA 0.000 4.327 4.320 0.011 0.000 0.191 377 K CA 0.000 56.352 56.287 0.108 0.000 0.838 377 K CB 0.000 32.509 32.500 0.015 0.000 1.064 377 K HN 0.000 nan 8.250 nan 0.000 0.543