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 3n3b_1_B DATA FIRST_RESID 5 DATA SEQUENCE RISAINWNKI SDDKDLEVWN RLTSNFWLPE KVPLSNDIPA WQTLTVVEQQ DATA SEQUENCE LTMRVFTGLT LLDTLQNVIG APSLMPDALT PHEEAVLSNI SFMEAVHARS DATA SEQUENCE YSSIFSTLCQ TKDVDAAYAW SEENAPLQRK AQIIQQHYRG DDPLKKKIAS DATA SEQUENCE VFLESFLFYS GFWLPMYFSS RGKLTNTADL IRLIIRDEAV HGYYIGYKYQ DATA SEQUENCE KNMEKISLGQ REELKSFAFD LLLELYDNEL QYTDELYAET PWADDVKAFL DATA SEQUENCE CYNANKALMN LGYEPLFPAE MAEVNPAILA ALSP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.284 176.300 -0.027 0.000 0.893 5 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 5 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 6 I N 1.461 122.014 120.570 -0.028 0.000 2.377 6 I HA 0.439 4.616 4.170 0.012 0.000 0.293 6 I C -0.331 175.762 176.117 -0.040 0.000 0.987 6 I CA -0.282 60.997 61.300 -0.035 0.000 1.185 6 I CB 1.554 39.537 38.000 -0.029 0.000 1.341 6 I HN 0.172 nan 8.210 nan 0.000 0.455 7 S N 4.475 120.142 115.700 -0.055 0.000 2.537 7 S HA 0.735 5.213 4.470 0.012 0.000 0.301 7 S C -0.119 174.438 174.600 -0.071 0.000 1.092 7 S CA -0.593 57.571 58.200 -0.061 0.000 1.048 7 S CB 1.469 64.626 63.200 -0.071 0.000 1.053 7 S HN 0.692 nan 8.310 nan 0.000 0.501 8 A N 4.678 127.463 122.820 -0.058 0.000 2.451 8 A HA 0.345 4.672 4.320 0.012 0.000 0.266 8 A C 0.254 177.787 177.584 -0.085 0.000 1.119 8 A CA -0.229 51.776 52.037 -0.053 0.000 0.786 8 A CB -0.443 18.540 19.000 -0.029 0.000 1.061 8 A HN 0.919 nan 8.150 nan 0.000 0.503 9 I N 2.796 123.300 120.570 -0.109 0.000 2.648 9 I HA 0.018 4.195 4.170 0.012 0.000 0.284 9 I C 0.034 176.074 176.117 -0.127 0.000 1.153 9 I CA 0.159 61.330 61.300 -0.214 0.000 1.426 9 I CB 0.379 38.213 38.000 -0.278 0.000 1.381 9 I HN 0.693 nan 8.210 nan 0.000 0.571 10 N N 6.915 125.511 118.700 -0.172 0.000 2.531 10 N HA 0.166 4.913 4.740 0.012 0.000 0.268 10 N C -0.491 175.059 175.510 0.066 0.000 1.023 10 N CA -0.468 52.578 53.050 -0.007 0.000 0.896 10 N CB 0.752 39.240 38.487 0.002 0.000 1.233 10 N HN 0.574 nan 8.380 nan 0.000 0.512 11 W N 1.757 123.105 121.300 0.079 0.000 3.180 11 W HA 0.235 4.902 4.660 0.011 0.000 0.254 11 W C 1.082 177.581 176.519 -0.034 0.000 1.318 11 W CA -0.244 57.113 57.345 0.020 0.000 1.608 11 W CB 0.350 29.768 29.460 -0.071 0.000 1.124 11 W HN 0.455 nan 8.180 nan 0.000 0.694 12 N N 0.153 118.948 118.700 0.157 0.000 2.236 12 N HA 0.015 4.762 4.740 0.012 0.000 0.196 12 N C 0.332 175.865 175.510 0.038 0.000 1.114 12 N CA 0.514 53.615 53.050 0.085 0.000 0.859 12 N CB 0.224 38.756 38.487 0.074 0.000 0.982 12 N HN -0.014 nan 8.380 nan 0.000 0.493 13 K N 1.532 121.948 120.400 0.027 0.000 2.800 13 K HA 0.293 4.620 4.320 0.012 0.000 0.185 13 K C -0.424 176.156 176.600 -0.033 0.000 1.082 13 K CA -0.384 55.906 56.287 0.006 0.000 0.978 13 K CB 0.928 33.438 32.500 0.016 0.000 1.364 13 K HN -0.054 nan 8.250 nan 0.000 0.592 14 I N 1.333 121.838 120.570 -0.109 0.000 2.441 14 I HA 0.030 4.207 4.170 0.012 0.000 0.287 14 I C 1.441 177.493 176.117 -0.108 0.000 1.049 14 I CA 0.361 61.512 61.300 -0.248 0.000 1.381 14 I CB 1.256 39.124 38.000 -0.221 0.000 1.409 14 I HN 0.248 nan 8.210 nan 0.000 0.523 15 S N 3.387 119.037 115.700 -0.083 0.000 2.404 15 S HA -0.020 4.457 4.470 0.012 0.000 0.223 15 S C 0.508 175.112 174.600 0.008 0.000 1.040 15 S CA 0.560 58.755 58.200 -0.008 0.000 0.957 15 S CB 0.117 63.334 63.200 0.028 0.000 0.826 15 S HN 0.698 nan 8.310 nan 0.000 0.491 16 D N 0.542 120.950 120.400 0.012 0.000 2.549 16 D HA 0.261 4.908 4.640 0.012 0.000 0.251 16 D C -0.429 175.908 176.300 0.063 0.000 1.153 16 D CA -0.404 53.640 54.000 0.075 0.000 0.861 16 D CB 1.270 42.161 40.800 0.152 0.000 1.207 16 D HN -0.224 nan 8.370 nan 0.000 0.543 17 D N 2.429 122.866 120.400 0.061 0.000 2.182 17 D HA -0.157 4.490 4.640 0.012 0.000 0.201 17 D C 1.425 177.778 176.300 0.088 0.000 0.986 17 D CA 1.000 55.033 54.000 0.055 0.000 0.847 17 D CB 0.414 41.243 40.800 0.048 0.000 0.942 17 D HN 0.300 nan 8.370 nan 0.000 0.467 18 K N 0.713 121.172 120.400 0.099 0.000 2.209 18 K HA -0.092 4.235 4.320 0.012 0.000 0.204 18 K C 1.410 178.172 176.600 0.270 0.000 1.048 18 K CA 0.739 57.097 56.287 0.120 0.000 0.940 18 K CB -0.105 32.334 32.500 -0.102 0.000 0.729 18 K HN 0.083 nan 8.250 nan 0.000 0.451 19 D N -0.037 120.543 120.400 0.300 0.000 2.097 19 D HA -0.166 4.482 4.640 0.012 0.000 0.195 19 D C 1.730 178.223 176.300 0.321 0.000 0.989 19 D CA 0.900 55.102 54.000 0.336 0.000 0.827 19 D CB -0.144 40.798 40.800 0.237 0.000 0.966 19 D HN 0.064 nan 8.370 nan 0.000 0.456 20 L N 1.170 122.549 121.223 0.261 0.000 2.109 20 L HA -0.056 4.292 4.340 0.012 0.000 0.207 20 L C 1.998 179.030 176.870 0.270 0.000 1.086 20 L CA 1.540 56.578 54.840 0.330 0.000 0.760 20 L CB -0.325 41.867 42.059 0.221 0.000 0.910 20 L HN -0.069 nan 8.230 nan 0.000 0.437 21 E N -0.967 119.342 120.200 0.181 0.000 2.058 21 E HA -0.213 4.144 4.350 0.012 0.000 0.194 21 E C 2.112 178.780 176.600 0.112 0.000 0.997 21 E CA 1.782 58.255 56.400 0.123 0.000 0.801 21 E CB -0.127 29.625 29.700 0.088 0.000 0.746 21 E HN 0.391 nan 8.360 nan 0.000 0.450 22 V N 1.058 121.046 119.914 0.123 0.000 2.453 22 V HA -0.197 3.931 4.120 0.012 0.000 0.247 22 V C 1.939 178.070 176.094 0.062 0.000 1.048 22 V CA 1.290 63.613 62.300 0.038 0.000 1.049 22 V CB -0.605 31.134 31.823 -0.140 0.000 0.672 22 V HN 0.532 nan 8.190 nan 0.000 0.457 23 W N 1.665 122.958 121.300 -0.012 0.000 2.335 23 W HA -0.239 4.428 4.660 0.012 0.000 0.311 23 W C 2.171 178.678 176.519 -0.020 0.000 1.213 23 W CA 2.144 59.497 57.345 0.013 0.000 1.274 23 W CB -0.469 29.050 29.460 0.100 0.000 1.148 23 W HN 0.339 nan 8.180 nan 0.000 0.498 24 N N 0.764 119.520 118.700 0.093 0.000 2.166 24 N HA -0.183 4.564 4.740 0.012 0.000 0.186 24 N C 1.739 177.200 175.510 -0.082 0.000 1.019 24 N CA 1.838 54.870 53.050 -0.029 0.000 0.856 24 N CB -0.735 37.798 38.487 0.077 0.000 0.993 24 N HN 0.109 nan 8.380 nan 0.000 0.426 25 R N 1.107 121.585 120.500 -0.036 0.000 2.066 25 R HA 0.131 4.478 4.340 0.012 0.000 0.232 25 R C 2.124 178.400 176.300 -0.040 0.000 1.131 25 R CA 0.941 57.022 56.100 -0.032 0.000 0.955 25 R CB -0.655 29.635 30.300 -0.017 0.000 0.851 25 R HN 0.196 nan 8.270 nan 0.000 0.432 26 L N -0.098 121.088 121.223 -0.061 0.000 2.109 26 L HA -0.094 4.253 4.340 0.012 0.000 0.207 26 L C 2.299 179.116 176.870 -0.089 0.000 1.086 26 L CA 1.798 56.617 54.840 -0.035 0.000 0.760 26 L CB -0.731 41.322 42.059 -0.010 0.000 0.910 26 L HN 0.440 nan 8.230 nan 0.000 0.437 27 T N -3.715 110.670 114.554 -0.282 0.000 2.896 27 T HA -0.120 4.238 4.350 0.012 0.000 0.263 27 T C 1.988 176.612 174.700 -0.125 0.000 1.050 27 T CA 1.041 62.947 62.100 -0.324 0.000 1.140 27 T CB -0.434 67.988 68.868 -0.743 0.000 0.877 27 T HN 0.382 nan 8.240 nan 0.000 0.457 28 S N 1.687 117.323 115.700 -0.107 0.000 2.481 28 S HA 0.030 4.507 4.470 0.012 0.000 0.231 28 S C 1.517 176.146 174.600 0.048 0.000 0.996 28 S CA 0.451 58.635 58.200 -0.027 0.000 0.942 28 S CB -0.874 62.304 63.200 -0.037 0.000 0.768 28 S HN 0.671 nan 8.310 nan 0.000 0.520 29 N N 0.399 119.140 118.700 0.069 0.000 2.313 29 N HA 0.247 4.994 4.740 0.012 0.000 0.207 29 N C -0.451 175.208 175.510 0.248 0.000 1.141 29 N CA -0.388 52.738 53.050 0.126 0.000 0.830 29 N CB 0.025 38.569 38.487 0.095 0.000 1.008 29 N HN 0.427 nan 8.380 nan 0.000 0.481 30 F N 3.221 123.213 119.950 0.070 0.000 2.607 30 F HA -0.011 4.523 4.527 0.012 0.000 0.374 30 F C 0.121 176.019 175.800 0.163 0.000 1.104 30 F CA -0.062 57.967 58.000 0.047 0.000 1.296 30 F CB 0.330 39.321 39.000 -0.014 0.000 1.085 30 F HN 0.081 nan 8.300 nan 0.000 0.584 31 W N 6.453 127.198 121.300 -0.924 0.000 3.074 31 W HA 0.668 5.335 4.660 0.012 0.000 0.332 31 W C -2.662 173.364 176.519 -0.821 0.000 1.253 31 W CA -1.458 55.487 57.345 -0.666 0.000 1.180 31 W CB 0.704 29.971 29.460 -0.321 0.000 1.445 31 W HN 0.524 nan 8.180 nan 0.000 0.573 32 L N 2.142 123.202 121.223 -0.271 0.000 2.371 32 L HA 0.395 4.742 4.340 0.012 0.000 0.262 32 L C -1.234 175.702 176.870 0.109 0.000 1.006 32 L CA -2.188 52.476 54.840 -0.293 0.000 0.818 32 L CB 3.097 45.040 42.059 -0.193 0.000 1.354 32 L HN 0.084 nan 8.230 nan 0.000 0.415 33 P HA -0.150 nan 4.420 nan 0.000 0.219 33 P C 0.738 178.061 177.300 0.039 0.000 1.146 33 P CA 1.184 64.351 63.100 0.112 0.000 0.808 33 P CB 0.415 32.118 31.700 0.006 0.000 0.779 34 E N 0.148 120.356 120.200 0.013 0.000 2.265 34 E HA -0.134 4.223 4.350 0.012 0.000 0.196 34 E C 1.844 178.455 176.600 0.019 0.000 0.996 34 E CA 0.973 57.379 56.400 0.009 0.000 0.832 34 E CB -0.441 29.265 29.700 0.010 0.000 0.756 34 E HN 0.297 nan 8.360 nan 0.000 0.491 35 K N -0.003 120.420 120.400 0.038 0.000 2.366 35 K HA 0.060 4.387 4.320 0.012 0.000 0.198 35 K C 0.138 176.745 176.600 0.011 0.000 1.044 35 K CA 0.275 56.583 56.287 0.036 0.000 0.973 35 K CB 0.349 32.886 32.500 0.063 0.000 0.767 35 K HN 0.018 nan 8.250 nan 0.000 0.475 36 V N 4.671 124.586 119.914 0.002 0.000 2.407 36 V HA 0.131 4.258 4.120 0.012 0.000 0.278 36 V C -2.214 173.860 176.094 -0.033 0.000 1.037 36 V CA -1.767 60.512 62.300 -0.034 0.000 0.900 36 V CB 1.369 33.153 31.823 -0.064 0.000 0.983 36 V HN 0.031 nan 8.190 nan 0.000 0.459 37 P HA 0.192 nan 4.420 nan 0.000 0.241 37 P C 0.807 178.082 177.300 -0.041 0.000 1.760 37 P CA -0.000 63.080 63.100 -0.032 0.000 1.081 37 P CB 0.316 32.000 31.700 -0.028 0.000 1.975 38 L N 1.108 122.301 121.223 -0.050 0.000 2.201 38 L HA -0.169 4.178 4.340 0.012 0.000 0.212 38 L C 2.462 179.296 176.870 -0.059 0.000 1.105 38 L CA 1.664 56.465 54.840 -0.065 0.000 0.775 38 L CB -0.772 41.234 42.059 -0.088 0.000 0.913 38 L HN 0.250 nan 8.230 nan 0.000 0.440 39 S N -1.031 114.641 115.700 -0.047 0.000 2.442 39 S HA -0.173 4.304 4.470 0.012 0.000 0.236 39 S C 1.423 176.008 174.600 -0.024 0.000 1.007 39 S CA 1.231 59.408 58.200 -0.039 0.000 0.965 39 S CB -0.752 62.431 63.200 -0.028 0.000 0.773 39 S HN 0.543 nan 8.310 nan 0.000 0.504 40 N N 1.293 119.980 118.700 -0.022 0.000 2.550 40 N HA 0.005 4.752 4.740 0.012 0.000 0.186 40 N C 0.280 175.787 175.510 -0.006 0.000 1.110 40 N CA 0.716 53.757 53.050 -0.014 0.000 0.912 40 N CB -0.022 38.455 38.487 -0.018 0.000 0.968 40 N HN 0.341 nan 8.380 nan 0.000 0.448 41 D N 0.380 120.776 120.400 -0.006 0.000 2.339 41 D HA 0.112 4.759 4.640 0.012 0.000 0.217 41 D C 1.656 177.994 176.300 0.062 0.000 1.050 41 D CA 0.010 54.021 54.000 0.017 0.000 0.856 41 D CB 0.238 41.044 40.800 0.010 0.000 0.922 41 D HN 0.277 nan 8.370 nan 0.000 0.518 42 I N 1.489 122.084 120.570 0.042 0.000 2.151 42 I HA -0.226 3.951 4.170 0.012 0.000 0.243 42 I C -0.606 175.585 176.117 0.124 0.000 1.080 42 I CA 1.307 62.656 61.300 0.083 0.000 1.339 42 I CB -1.101 36.921 38.000 0.038 0.000 1.039 42 I HN 0.024 nan 8.210 nan 0.000 0.409 43 P HA -0.157 nan 4.420 nan 0.000 0.216 43 P C 1.446 178.773 177.300 0.045 0.000 1.153 43 P CA 1.781 64.912 63.100 0.050 0.000 0.848 43 P CB -0.032 31.682 31.700 0.023 0.000 0.787 44 A N -0.878 121.967 122.820 0.042 0.000 1.930 44 A HA -0.179 4.148 4.320 0.012 0.000 0.217 44 A C 2.181 179.769 177.584 0.006 0.000 1.175 44 A CA 1.045 53.083 52.037 0.002 0.000 0.627 44 A CB -1.919 17.070 19.000 -0.018 0.000 0.815 44 A HN 0.307 nan 8.150 nan 0.000 0.443 45 W N 0.793 122.034 121.300 -0.097 0.000 2.363 45 W HA -0.174 4.493 4.660 0.012 0.000 0.296 45 W C 1.543 178.025 176.519 -0.062 0.000 1.212 45 W CA 1.823 59.114 57.345 -0.091 0.000 1.260 45 W CB -0.186 29.247 29.460 -0.045 0.000 1.131 45 W HN 0.492 nan 8.180 nan 0.000 0.530 46 Q N -0.525 119.294 119.800 0.032 0.000 2.472 46 Q HA -0.087 4.260 4.340 0.012 0.000 0.208 46 Q C 1.946 177.886 176.000 -0.101 0.000 0.958 46 Q CA 1.637 57.414 55.803 -0.042 0.000 0.932 46 Q CB -0.018 28.758 28.738 0.063 0.000 1.007 46 Q HN 0.245 nan 8.270 nan 0.000 0.508 47 T N -2.668 111.819 114.554 -0.112 0.000 3.065 47 T HA 0.206 4.563 4.350 0.012 0.000 0.252 47 T C 0.693 175.311 174.700 -0.137 0.000 1.099 47 T CA -0.218 61.823 62.100 -0.098 0.000 1.063 47 T CB 0.082 68.912 68.868 -0.064 0.000 0.948 47 T HN -0.008 nan 8.240 nan 0.000 0.506 48 L N 3.350 124.426 121.223 -0.246 0.000 2.439 48 L HA 0.345 4.692 4.340 0.012 0.000 0.269 48 L C 1.201 177.935 176.870 -0.226 0.000 1.179 48 L CA -0.802 53.879 54.840 -0.265 0.000 0.828 48 L CB 0.523 42.292 42.059 -0.482 0.000 1.106 48 L HN 0.276 nan 8.230 nan 0.000 0.467 49 T N -1.225 113.255 114.554 -0.125 0.000 2.813 49 T HA 0.141 4.498 4.350 0.012 0.000 0.297 49 T C 1.311 175.922 174.700 -0.148 0.000 1.036 49 T CA -0.917 61.119 62.100 -0.105 0.000 1.044 49 T CB 1.184 70.021 68.868 -0.051 0.000 0.993 49 T HN 0.280 nan 8.240 nan 0.000 0.535 50 V N 1.812 121.653 119.914 -0.122 0.000 2.392 50 V HA -0.168 3.959 4.120 0.012 0.000 0.249 50 V C 2.805 178.831 176.094 -0.115 0.000 1.059 50 V CA 1.567 63.796 62.300 -0.118 0.000 1.051 50 V CB -1.002 30.772 31.823 -0.082 0.000 0.658 50 V HN 0.831 nan 8.190 nan 0.000 0.455 51 V N -0.055 119.798 119.914 -0.102 0.000 2.287 51 V HA -0.308 3.819 4.120 0.012 0.000 0.248 51 V C 2.451 178.497 176.094 -0.081 0.000 1.053 51 V CA 2.333 64.567 62.300 -0.110 0.000 1.027 51 V CB -0.620 31.130 31.823 -0.120 0.000 0.646 51 V HN 0.616 nan 8.190 nan 0.000 0.447 52 E N -0.571 119.617 120.200 -0.021 0.000 2.072 52 E HA -0.247 4.110 4.350 0.012 0.000 0.191 52 E C 2.355 178.970 176.600 0.024 0.000 0.985 52 E CA 1.252 57.726 56.400 0.124 0.000 0.801 52 E CB -0.139 29.706 29.700 0.243 0.000 0.750 52 E HN 0.670 nan 8.360 nan 0.000 0.452 53 Q N 0.484 120.167 119.800 -0.196 0.000 2.046 53 Q HA -0.215 4.132 4.340 0.012 0.000 0.200 53 Q C 2.247 178.253 176.000 0.011 0.000 0.975 53 Q CA 1.224 56.836 55.803 -0.318 0.000 0.836 53 Q CB -0.100 28.317 28.738 -0.533 0.000 0.896 53 Q HN 0.273 nan 8.270 nan 0.000 0.428 54 Q N 0.444 120.209 119.800 -0.059 0.000 2.084 54 Q HA -0.197 4.150 4.340 0.012 0.000 0.202 54 Q C 2.122 178.018 176.000 -0.173 0.000 0.978 54 Q CA 1.098 56.841 55.803 -0.100 0.000 0.844 54 Q CB -0.051 28.590 28.738 -0.162 0.000 0.898 54 Q HN 0.293 nan 8.270 nan 0.000 0.426 55 L N 0.140 121.259 121.223 -0.173 0.000 2.046 55 L HA -0.151 4.196 4.340 0.012 0.000 0.208 55 L C 2.057 178.821 176.870 -0.177 0.000 1.077 55 L CA 2.172 56.856 54.840 -0.260 0.000 0.747 55 L CB -0.862 41.072 42.059 -0.209 0.000 0.896 55 L HN 0.143 nan 8.230 nan 0.000 0.432 56 T N -0.231 114.348 114.554 0.041 0.000 2.708 56 T HA -0.215 4.142 4.350 0.012 0.000 0.266 56 T C 1.903 176.692 174.700 0.149 0.000 1.037 56 T CA 2.228 64.416 62.100 0.146 0.000 1.146 56 T CB -0.279 68.901 68.868 0.520 0.000 0.865 56 T HN 0.338 nan 8.240 nan 0.000 0.435 57 M N 0.326 120.083 119.600 0.260 0.000 2.175 57 M HA -0.011 4.476 4.480 0.012 0.000 0.264 57 M C 2.541 178.886 176.300 0.075 0.000 1.063 57 M CA 1.460 56.946 55.300 0.309 0.000 1.119 57 M CB -0.288 32.425 32.600 0.188 0.000 1.377 57 M HN 0.080 nan 8.290 nan 0.000 0.415 58 R N -0.439 119.985 120.500 -0.127 0.000 2.092 58 R HA -0.069 4.279 4.340 0.012 0.000 0.231 58 R C 2.163 178.380 176.300 -0.138 0.000 1.119 58 R CA 0.990 56.961 56.100 -0.215 0.000 0.970 58 R CB -0.449 29.484 30.300 -0.612 0.000 0.864 58 R HN 0.206 nan 8.270 nan 0.000 0.440 59 V N 0.362 120.131 119.914 -0.242 0.000 2.295 59 V HA -0.233 3.894 4.120 0.012 0.000 0.246 59 V C 1.801 177.730 176.094 -0.276 0.000 1.049 59 V CA 1.756 63.867 62.300 -0.314 0.000 1.024 59 V CB -0.395 31.130 31.823 -0.497 0.000 0.648 59 V HN 0.162 nan 8.190 nan 0.000 0.447 60 F N 0.948 120.861 119.950 -0.062 0.000 2.367 60 F HA -0.082 4.452 4.527 0.013 0.000 0.298 60 F C 2.668 178.391 175.800 -0.127 0.000 1.094 60 F CA 1.403 59.279 58.000 -0.207 0.000 1.409 60 F CB -1.456 37.437 39.000 -0.178 0.000 1.064 60 F HN 0.315 nan 8.300 nan 0.000 0.528 61 T N -2.886 111.774 114.554 0.176 0.000 2.904 61 T HA -0.020 4.338 4.350 0.012 0.000 0.267 61 T C 2.418 177.139 174.700 0.035 0.000 1.059 61 T CA 1.114 63.197 62.100 -0.028 0.000 1.137 61 T CB -1.077 67.574 68.868 -0.362 0.000 0.879 61 T HN 0.263 nan 8.240 nan 0.000 0.467 62 G N 1.726 110.539 108.800 0.022 0.000 2.402 62 G HA2 0.001 3.968 3.960 0.012 0.000 0.216 62 G HA3 0.001 3.968 3.960 0.012 0.000 0.216 62 G C 1.520 176.330 174.900 -0.151 0.000 1.162 62 G CA 0.559 45.660 45.100 0.003 0.000 0.777 62 G HN 0.513 nan 8.290 nan 0.000 0.539 63 L N 0.636 121.685 121.223 -0.291 0.000 2.141 63 L HA -0.056 4.291 4.340 0.012 0.000 0.209 63 L C 3.117 179.900 176.870 -0.144 0.000 1.094 63 L CA 1.298 55.853 54.840 -0.473 0.000 0.763 63 L CB -0.761 40.901 42.059 -0.660 0.000 0.908 63 L HN 0.169 nan 8.230 nan 0.000 0.437 64 T N 0.523 115.038 114.554 -0.064 0.000 2.708 64 T HA -0.211 4.146 4.350 0.012 0.000 0.266 64 T C 1.870 176.744 174.700 0.289 0.000 1.037 64 T CA 1.436 63.722 62.100 0.311 0.000 1.146 64 T CB -0.288 68.838 68.868 0.429 0.000 0.865 64 T HN 0.153 nan 8.240 nan 0.000 0.435 65 L N 0.920 122.262 121.223 0.198 0.000 2.012 65 L HA -0.007 4.341 4.340 0.012 0.000 0.210 65 L C 2.142 179.113 176.870 0.169 0.000 1.073 65 L CA 1.674 56.615 54.840 0.169 0.000 0.748 65 L CB -0.592 41.535 42.059 0.113 0.000 0.891 65 L HN 0.248 nan 8.230 nan 0.000 0.431 66 L N -1.061 120.242 121.223 0.134 0.000 2.109 66 L HA -0.132 4.215 4.340 0.012 0.000 0.207 66 L C 2.184 179.321 176.870 0.445 0.000 1.086 66 L CA 0.996 55.970 54.840 0.222 0.000 0.760 66 L CB -0.780 41.295 42.059 0.027 0.000 0.910 66 L HN 0.271 nan 8.230 nan 0.000 0.437 67 D N -0.432 120.287 120.400 0.532 0.000 2.183 67 D HA -0.110 4.537 4.640 0.012 0.000 0.203 67 D C 2.132 178.627 176.300 0.325 0.000 0.969 67 D CA 1.330 55.643 54.000 0.522 0.000 0.842 67 D CB 0.169 41.358 40.800 0.648 0.000 0.957 67 D HN 0.246 nan 8.370 nan 0.000 0.484 68 T N 1.330 116.054 114.554 0.283 0.000 2.746 68 T HA -0.147 4.211 4.350 0.012 0.000 0.267 68 T C 1.970 176.774 174.700 0.174 0.000 1.039 68 T CA 0.480 62.701 62.100 0.201 0.000 1.142 68 T CB -0.246 68.733 68.868 0.186 0.000 0.866 68 T HN 0.065 nan 8.240 nan 0.000 0.444 69 L N 1.189 122.533 121.223 0.200 0.000 2.042 69 L HA -0.104 4.243 4.340 0.012 0.000 0.210 69 L C 2.422 179.400 176.870 0.180 0.000 1.076 69 L CA 1.729 56.687 54.840 0.197 0.000 0.749 69 L CB -0.625 41.578 42.059 0.238 0.000 0.893 69 L HN 0.091 nan 8.230 nan 0.000 0.432 70 Q N -0.476 119.452 119.800 0.214 0.000 2.119 70 Q HA -0.203 4.144 4.340 0.012 0.000 0.201 70 Q C 2.123 178.166 176.000 0.073 0.000 0.972 70 Q CA 1.725 57.621 55.803 0.155 0.000 0.847 70 Q CB -0.608 28.258 28.738 0.214 0.000 0.903 70 Q HN 0.672 nan 8.270 nan 0.000 0.433 71 N N 0.166 118.921 118.700 0.092 0.000 2.109 71 N HA -0.117 4.630 4.740 0.012 0.000 0.188 71 N C 1.686 177.221 175.510 0.042 0.000 1.034 71 N CA 1.409 54.494 53.050 0.058 0.000 0.846 71 N CB -0.056 38.470 38.487 0.064 0.000 1.010 71 N HN -0.025 nan 8.380 nan 0.000 0.425 72 V N 0.150 120.096 119.914 0.053 0.000 2.323 72 V HA -0.035 4.092 4.120 0.012 0.000 0.244 72 V C 2.013 178.114 176.094 0.011 0.000 1.041 72 V CA 1.525 63.850 62.300 0.042 0.000 1.025 72 V CB -0.274 31.585 31.823 0.060 0.000 0.656 72 V HN 0.321 nan 8.190 nan 0.000 0.451 73 I N -0.920 119.645 120.570 -0.009 0.000 3.565 73 I HA 0.220 4.397 4.170 0.012 0.000 0.287 73 I C 2.446 178.380 176.117 -0.305 0.000 1.193 73 I CA 0.912 62.168 61.300 -0.074 0.000 1.402 73 I CB -0.625 37.391 38.000 0.026 0.000 1.284 73 I HN 0.300 nan 8.210 nan 0.000 0.454 74 G N 1.441 110.004 108.800 -0.395 0.000 2.679 74 G HA2 -0.318 3.649 3.960 0.012 0.000 0.217 74 G HA3 -0.318 3.649 3.960 0.012 0.000 0.217 74 G C 1.771 176.396 174.900 -0.459 0.000 1.267 74 G CA 1.275 45.915 45.100 -0.767 0.000 0.799 74 G HN 0.436 nan 8.290 nan 0.000 0.606 75 A N 1.279 123.992 122.820 -0.178 0.000 1.930 75 A HA 0.117 4.444 4.320 0.012 0.000 0.217 75 A C 0.790 178.337 177.584 -0.062 0.000 1.175 75 A CA 2.007 53.995 52.037 -0.082 0.000 0.627 75 A CB -1.092 17.889 19.000 -0.031 0.000 0.815 75 A HN 0.406 nan 8.150 nan 0.000 0.443 76 P HA -0.138 nan 4.420 nan 0.000 0.218 76 P C 1.735 179.010 177.300 -0.041 0.000 1.149 76 P CA 1.847 64.926 63.100 -0.034 0.000 0.817 76 P CB -0.168 31.516 31.700 -0.027 0.000 0.785 77 S N -1.265 114.379 115.700 -0.094 0.000 2.515 77 S HA -0.031 4.446 4.470 0.012 0.000 0.231 77 S C 1.675 176.270 174.600 -0.009 0.000 0.987 77 S CA 0.762 58.929 58.200 -0.055 0.000 0.936 77 S CB -1.349 61.797 63.200 -0.089 0.000 0.766 77 S HN 0.112 nan 8.310 nan 0.000 0.528 78 L N -0.227 120.988 121.223 -0.014 0.000 2.446 78 L HA 0.254 4.601 4.340 0.012 0.000 0.219 78 L C 2.520 179.409 176.870 0.032 0.000 1.116 78 L CA 0.302 55.158 54.840 0.026 0.000 0.844 78 L CB -0.491 41.592 42.059 0.039 0.000 0.970 78 L HN 0.297 nan 8.230 nan 0.000 0.457 79 M N 0.348 119.963 119.600 0.025 0.000 2.117 79 M HA -0.111 4.376 4.480 0.012 0.000 0.262 79 M C -0.387 175.925 176.300 0.019 0.000 1.065 79 M CA 1.993 57.311 55.300 0.030 0.000 1.114 79 M CB -1.230 31.386 32.600 0.027 0.000 1.361 79 M HN 0.073 nan 8.290 nan 0.000 0.408 80 P HA -0.090 nan 4.420 nan 0.000 0.230 80 P C -0.117 177.186 177.300 0.005 0.000 1.158 80 P CA 1.108 64.213 63.100 0.008 0.000 0.769 80 P CB -0.056 31.650 31.700 0.010 0.000 0.807 81 D N -1.062 119.344 120.400 0.010 0.000 2.424 81 D HA 0.184 4.831 4.640 0.012 0.000 0.220 81 D C 0.606 176.904 176.300 -0.003 0.000 1.150 81 D CA -0.077 53.925 54.000 0.004 0.000 0.831 81 D CB 0.185 40.992 40.800 0.012 0.000 0.981 81 D HN 0.066 nan 8.370 nan 0.000 0.500 82 A N 0.584 123.406 122.820 0.004 0.000 2.425 82 A HA 0.265 4.592 4.320 0.012 0.000 0.249 82 A C 1.273 178.850 177.584 -0.011 0.000 1.084 82 A CA -0.219 51.822 52.037 0.007 0.000 0.781 82 A CB 0.519 19.534 19.000 0.026 0.000 1.019 82 A HN 0.171 nan 8.150 nan 0.000 0.490 83 L N 1.169 122.384 121.223 -0.013 0.000 2.249 83 L HA 0.088 4.435 4.340 0.012 0.000 0.207 83 L C 1.278 178.139 176.870 -0.014 0.000 1.090 83 L CA 1.275 56.102 54.840 -0.023 0.000 0.802 83 L CB -0.296 41.741 42.059 -0.037 0.000 0.947 83 L HN 0.907 nan 8.230 nan 0.000 0.453 84 T N -5.408 109.148 114.554 0.003 0.000 2.916 84 T HA 0.379 4.736 4.350 0.012 0.000 0.292 84 T C -2.306 172.341 174.700 -0.089 0.000 1.055 84 T CA -1.925 60.169 62.100 -0.010 0.000 1.009 84 T CB 1.877 70.800 68.868 0.092 0.000 1.118 84 T HN -0.311 nan 8.240 nan 0.000 0.497 85 P HA -0.028 nan 4.420 nan 0.000 0.220 85 P C 0.832 177.857 177.300 -0.459 0.000 1.148 85 P CA 1.168 64.044 63.100 -0.373 0.000 0.803 85 P CB -0.132 31.245 31.700 -0.539 0.000 0.782 86 H N -1.127 117.743 119.070 -0.333 0.000 2.428 86 H HA -0.023 4.540 4.556 0.012 0.000 0.296 86 H C 2.037 177.328 175.328 -0.061 0.000 1.062 86 H CA 0.961 56.729 56.048 -0.467 0.000 1.350 86 H CB -0.382 28.975 29.762 -0.674 0.000 1.403 86 H HN 0.234 nan 8.280 nan 0.000 0.533 87 E N 1.318 121.610 120.200 0.155 0.000 2.110 87 E HA -0.202 4.155 4.350 0.012 0.000 0.193 87 E C 1.539 178.267 176.600 0.214 0.000 0.988 87 E CA 0.991 57.560 56.400 0.280 0.000 0.804 87 E CB 0.140 29.975 29.700 0.225 0.000 0.745 87 E HN 0.601 nan 8.360 nan 0.000 0.458 88 E N 0.044 120.303 120.200 0.098 0.000 2.077 88 E HA -0.193 4.164 4.350 0.012 0.000 0.193 88 E C 1.999 178.676 176.600 0.128 0.000 0.989 88 E CA 0.963 57.412 56.400 0.081 0.000 0.800 88 E CB -0.111 29.595 29.700 0.010 0.000 0.746 88 E HN 0.329 nan 8.360 nan 0.000 0.452 89 A N 0.781 123.686 122.820 0.142 0.000 1.930 89 A HA -0.105 4.222 4.320 0.012 0.000 0.217 89 A C 2.447 180.296 177.584 0.442 0.000 1.175 89 A CA 0.909 53.100 52.037 0.256 0.000 0.627 89 A CB -0.397 18.746 19.000 0.238 0.000 0.815 89 A HN 0.107 nan 8.150 nan 0.000 0.443 90 V N -0.001 120.171 119.914 0.431 0.000 2.427 90 V HA -0.203 3.924 4.120 0.012 0.000 0.248 90 V C 2.483 178.717 176.094 0.234 0.000 1.051 90 V CA 1.712 64.253 62.300 0.402 0.000 1.048 90 V CB -0.683 31.268 31.823 0.212 0.000 0.666 90 V HN 0.561 nan 8.190 nan 0.000 0.456 91 L N -0.337 121.017 121.223 0.219 0.000 2.191 91 L HA -0.135 4.212 4.340 0.012 0.000 0.212 91 L C 2.581 179.524 176.870 0.122 0.000 1.103 91 L CA 1.265 56.193 54.840 0.147 0.000 0.769 91 L CB -0.506 41.637 42.059 0.141 0.000 0.908 91 L HN 0.281 nan 8.230 nan 0.000 0.438 92 S N -0.293 115.505 115.700 0.163 0.000 2.382 92 S HA -0.177 4.300 4.470 0.012 0.000 0.228 92 S C 1.842 176.550 174.600 0.181 0.000 1.027 92 S CA 1.337 59.631 58.200 0.158 0.000 0.991 92 S CB -0.352 62.951 63.200 0.171 0.000 0.823 92 S HN 0.509 nan 8.310 nan 0.000 0.469 93 N N 1.546 120.369 118.700 0.205 0.000 2.106 93 N HA -0.052 4.695 4.740 0.012 0.000 0.188 93 N C 1.740 177.332 175.510 0.136 0.000 1.029 93 N CA 1.150 54.310 53.050 0.183 0.000 0.848 93 N CB -0.265 38.272 38.487 0.084 0.000 1.007 93 N HN 0.369 nan 8.380 nan 0.000 0.423 94 I N 0.606 121.201 120.570 0.042 0.000 2.118 94 I HA -0.272 3.905 4.170 0.012 0.000 0.241 94 I C 2.691 178.786 176.117 -0.037 0.000 1.070 94 I CA 1.143 62.374 61.300 -0.115 0.000 1.327 94 I CB -0.522 37.289 38.000 -0.315 0.000 1.034 94 I HN 0.179 nan 8.210 nan 0.000 0.405 95 S N 0.575 116.287 115.700 0.020 0.000 2.359 95 S HA -0.256 4.221 4.470 0.012 0.000 0.224 95 S C 2.064 176.701 174.600 0.062 0.000 1.035 95 S CA 1.707 59.932 58.200 0.041 0.000 1.018 95 S CB -0.484 62.752 63.200 0.062 0.000 0.876 95 S HN 0.461 nan 8.310 nan 0.000 0.448 96 F N 1.915 121.844 119.950 -0.034 0.000 2.134 96 F HA -0.000 4.534 4.527 0.012 0.000 0.299 96 F C 2.003 177.725 175.800 -0.130 0.000 1.097 96 F CA 1.550 59.517 58.000 -0.055 0.000 1.264 96 F CB -0.471 38.511 39.000 -0.030 0.000 1.001 96 F HN 0.190 nan 8.300 nan 0.000 0.479 97 M N 0.470 119.773 119.600 -0.494 0.000 2.374 97 M HA -0.103 4.384 4.480 0.012 0.000 0.264 97 M C 1.884 177.666 176.300 -0.863 0.000 1.067 97 M CA 1.034 55.869 55.300 -0.776 0.000 1.103 97 M CB -1.152 31.206 32.600 -0.403 0.000 1.402 97 M HN 0.203 nan 8.290 nan 0.000 0.444 98 E N 0.292 120.242 120.200 -0.415 0.000 2.106 98 E HA -0.049 4.308 4.350 0.012 0.000 0.192 98 E C 2.089 178.583 176.600 -0.176 0.000 0.984 98 E CA 1.332 57.604 56.400 -0.214 0.000 0.806 98 E CB -0.334 29.378 29.700 0.020 0.000 0.750 98 E HN 0.474 nan 8.360 nan 0.000 0.458 99 A N 1.094 123.784 122.820 -0.218 0.000 1.969 99 A HA -0.079 4.248 4.320 0.012 0.000 0.218 99 A C 2.574 179.998 177.584 -0.268 0.000 1.169 99 A CA 0.965 52.912 52.037 -0.149 0.000 0.635 99 A CB -0.450 18.513 19.000 -0.061 0.000 0.810 99 A HN 0.118 nan 8.150 nan 0.000 0.445 100 V N -0.250 119.330 119.914 -0.557 0.000 2.358 100 V HA -0.288 3.839 4.120 0.012 0.000 0.246 100 V C 2.243 178.072 176.094 -0.442 0.000 1.047 100 V CA 2.242 64.152 62.300 -0.650 0.000 1.035 100 V CB -1.232 29.932 31.823 -1.098 0.000 0.658 100 V HN 0.748 nan 8.190 nan 0.000 0.452 101 H N 0.196 119.063 119.070 -0.338 0.000 2.321 101 H HA -0.113 4.450 4.556 0.012 0.000 0.300 101 H C 2.350 177.417 175.328 -0.435 0.000 1.087 101 H CA 1.187 57.086 56.048 -0.248 0.000 1.319 101 H CB -0.133 29.629 29.762 0.001 0.000 1.379 101 H HN 0.470 nan 8.280 nan 0.000 0.501 102 A N 1.249 124.073 122.820 0.006 0.000 1.933 102 A HA -0.161 4.167 4.320 0.012 0.000 0.218 102 A C 2.297 179.910 177.584 0.048 0.000 1.175 102 A CA 1.086 53.219 52.037 0.161 0.000 0.628 102 A CB -0.343 18.796 19.000 0.231 0.000 0.814 102 A HN 0.205 nan 8.150 nan 0.000 0.444 103 R N 0.233 120.693 120.500 -0.066 0.000 2.115 103 R HA -0.050 4.297 4.340 0.012 0.000 0.230 103 R C 2.034 178.264 176.300 -0.117 0.000 1.111 103 R CA 1.607 57.670 56.100 -0.061 0.000 0.976 103 R CB -0.500 29.742 30.300 -0.098 0.000 0.870 103 R HN 0.499 nan 8.270 nan 0.000 0.445 104 S N 0.247 115.800 115.700 -0.245 0.000 2.423 104 S HA -0.113 4.364 4.470 0.012 0.000 0.231 104 S C 1.506 175.912 174.600 -0.324 0.000 1.014 104 S CA 0.958 59.007 58.200 -0.252 0.000 0.965 104 S CB -0.262 62.829 63.200 -0.183 0.000 0.785 104 S HN 0.362 nan 8.310 nan 0.000 0.495 105 Y N 1.745 121.934 120.300 -0.186 0.000 2.242 105 Y HA 0.024 4.581 4.550 0.012 0.000 0.291 105 Y C 2.805 178.338 175.900 -0.612 0.000 1.137 105 Y CA 0.235 58.046 58.100 -0.482 0.000 1.181 105 Y CB -1.050 37.257 38.460 -0.255 0.000 0.989 105 Y HN 0.144 nan 8.280 nan 0.000 0.527 106 S N -0.602 115.098 115.700 0.001 0.000 2.402 106 S HA -0.161 4.316 4.470 0.012 0.000 0.229 106 S C 2.226 176.846 174.600 0.034 0.000 1.021 106 S CA 1.317 59.624 58.200 0.178 0.000 0.974 106 S CB -0.369 62.967 63.200 0.226 0.000 0.800 106 S HN 0.422 nan 8.310 nan 0.000 0.484 107 S N 1.539 117.195 115.700 -0.072 0.000 2.383 107 S HA 0.027 4.504 4.470 0.012 0.000 0.227 107 S C 1.735 176.248 174.600 -0.146 0.000 1.026 107 S CA 0.873 59.022 58.200 -0.085 0.000 0.981 107 S CB -0.327 62.819 63.200 -0.090 0.000 0.818 107 S HN 0.437 nan 8.310 nan 0.000 0.472 108 I N 0.571 120.970 120.570 -0.285 0.000 2.202 108 I HA -0.159 4.018 4.170 0.012 0.000 0.242 108 I C 1.889 177.844 176.117 -0.269 0.000 1.091 108 I CA 1.160 62.240 61.300 -0.367 0.000 1.368 108 I CB -0.415 37.216 38.000 -0.615 0.000 1.058 108 I HN 0.180 nan 8.210 nan 0.000 0.410 109 F N 0.517 120.400 119.950 -0.112 0.000 2.095 109 F HA -0.246 4.288 4.527 0.012 0.000 0.298 109 F C 2.975 178.717 175.800 -0.097 0.000 1.104 109 F CA 1.608 59.554 58.000 -0.090 0.000 1.232 109 F CB -1.412 37.602 39.000 0.023 0.000 0.987 109 F HN 0.028 nan 8.300 nan 0.000 0.475 110 S N -0.977 114.799 115.700 0.126 0.000 2.399 110 S HA -0.146 4.331 4.470 0.012 0.000 0.231 110 S C 2.001 176.592 174.600 -0.016 0.000 1.022 110 S CA 1.900 60.133 58.200 0.055 0.000 0.983 110 S CB -0.424 62.805 63.200 0.048 0.000 0.803 110 S HN 0.415 nan 8.310 nan 0.000 0.480 111 T N 1.576 116.088 114.554 -0.069 0.000 2.901 111 T HA 0.252 4.609 4.350 0.012 0.000 0.252 111 T C 1.618 176.218 174.700 -0.168 0.000 1.035 111 T CA 0.975 63.014 62.100 -0.103 0.000 1.142 111 T CB -0.093 68.706 68.868 -0.114 0.000 0.869 111 T HN 0.306 nan 8.240 nan 0.000 0.442 112 L N -0.143 120.897 121.223 -0.305 0.000 2.425 112 L HA 0.285 4.632 4.340 0.012 0.000 0.215 112 L C 0.677 177.154 176.870 -0.654 0.000 1.065 112 L CA -0.001 54.478 54.840 -0.601 0.000 0.842 112 L CB 0.159 41.611 42.059 -1.011 0.000 1.033 112 L HN 0.247 nan 8.230 nan 0.000 0.474 113 C N -0.072 118.999 119.300 -0.382 0.000 2.349 113 C HA 0.440 4.908 4.460 0.012 0.000 0.361 113 C C 0.265 175.264 174.990 0.015 0.000 1.189 113 C CA -1.014 57.920 59.018 -0.141 0.000 2.155 113 C CB 1.388 29.115 27.740 -0.020 0.000 2.336 113 C HN 0.247 nan 8.230 nan 0.000 0.540 114 Q N 0.754 120.609 119.800 0.091 0.000 2.235 114 Q HA 0.229 4.576 4.340 0.012 0.000 0.250 114 Q C 1.014 177.043 176.000 0.048 0.000 0.909 114 Q CA 0.105 55.952 55.803 0.073 0.000 0.910 114 Q CB 1.134 29.927 28.738 0.092 0.000 1.223 114 Q HN 0.792 nan 8.270 nan 0.000 0.432 115 T N 1.739 116.316 114.554 0.039 0.000 2.746 115 T HA -0.163 4.194 4.350 0.012 0.000 0.267 115 T C 1.612 176.328 174.700 0.026 0.000 1.039 115 T CA 1.558 63.676 62.100 0.030 0.000 1.142 115 T CB 0.092 68.979 68.868 0.032 0.000 0.866 115 T HN 0.532 nan 8.240 nan 0.000 0.444 116 K N 1.485 121.903 120.400 0.031 0.000 2.217 116 K HA -0.110 4.217 4.320 0.012 0.000 0.202 116 K C 1.184 177.801 176.600 0.029 0.000 1.051 116 K CA 1.443 57.749 56.287 0.031 0.000 0.952 116 K CB -0.306 32.212 32.500 0.031 0.000 0.736 116 K HN 0.223 nan 8.250 nan 0.000 0.453 117 D N 1.279 121.697 120.400 0.031 0.000 2.149 117 D HA -0.060 4.587 4.640 0.012 0.000 0.201 117 D C 2.152 178.436 176.300 -0.025 0.000 0.972 117 D CA 0.853 54.868 54.000 0.026 0.000 0.835 117 D CB 0.057 40.900 40.800 0.072 0.000 0.966 117 D HN 0.047 nan 8.370 nan 0.000 0.476 118 V N 1.704 121.576 119.914 -0.069 0.000 2.358 118 V HA -0.203 3.924 4.120 0.012 0.000 0.246 118 V C 1.817 177.872 176.094 -0.066 0.000 1.047 118 V CA 1.640 63.796 62.300 -0.241 0.000 1.035 118 V CB -0.409 31.226 31.823 -0.314 0.000 0.658 118 V HN 0.012 nan 8.190 nan 0.000 0.452 119 D N 0.676 121.111 120.400 0.058 0.000 2.144 119 D HA -0.114 4.533 4.640 0.012 0.000 0.199 119 D C 2.194 178.567 176.300 0.123 0.000 0.984 119 D CA 1.606 55.687 54.000 0.134 0.000 0.834 119 D CB -0.379 40.464 40.800 0.071 0.000 0.955 119 D HN 0.439 nan 8.370 nan 0.000 0.465 120 A N 0.741 123.601 122.820 0.067 0.000 1.930 120 A HA 0.019 4.346 4.320 0.012 0.000 0.217 120 A C 2.263 179.905 177.584 0.096 0.000 1.175 120 A CA 1.937 54.020 52.037 0.076 0.000 0.627 120 A CB -0.604 18.424 19.000 0.046 0.000 0.815 120 A HN 0.231 nan 8.150 nan 0.000 0.443 121 A N -1.632 121.196 122.820 0.013 0.000 1.929 121 A HA -0.025 4.302 4.320 0.012 0.000 0.216 121 A C 2.053 179.663 177.584 0.043 0.000 1.176 121 A CA 1.272 53.293 52.037 -0.027 0.000 0.628 121 A CB -0.738 18.149 19.000 -0.187 0.000 0.816 121 A HN 0.598 nan 8.150 nan 0.000 0.444 122 Y N -0.163 120.156 120.300 0.033 0.000 2.224 122 Y HA -0.144 4.414 4.550 0.012 0.000 0.289 122 Y C 2.876 178.829 175.900 0.088 0.000 1.146 122 Y CA 0.981 59.114 58.100 0.054 0.000 1.182 122 Y CB -0.124 38.338 38.460 0.003 0.000 0.983 122 Y HN 0.364 nan 8.280 nan 0.000 0.524 123 A N -0.908 122.059 122.820 0.245 0.000 1.930 123 A HA -0.234 4.093 4.320 0.012 0.000 0.217 123 A C 1.889 179.575 177.584 0.170 0.000 1.175 123 A CA 1.304 53.441 52.037 0.168 0.000 0.627 123 A CB -1.264 17.814 19.000 0.130 0.000 0.815 123 A HN 0.737 nan 8.150 nan 0.000 0.443 124 W N 1.143 122.460 121.300 0.029 0.000 2.358 124 W HA -0.164 4.503 4.660 0.011 0.000 0.303 124 W C 2.410 178.945 176.519 0.026 0.000 1.208 124 W CA 2.056 59.408 57.345 0.013 0.000 1.274 124 W CB -0.120 29.333 29.460 -0.011 0.000 1.138 124 W HN 0.289 nan 8.180 nan 0.000 0.515 125 S N 0.189 116.076 115.700 0.312 0.000 2.383 125 S HA -0.184 4.294 4.470 0.012 0.000 0.227 125 S C 1.572 176.187 174.600 0.025 0.000 1.026 125 S CA 1.414 59.726 58.200 0.187 0.000 0.981 125 S CB -0.383 62.954 63.200 0.229 0.000 0.818 125 S HN 0.273 nan 8.310 nan 0.000 0.472 126 E N 0.983 121.214 120.200 0.050 0.000 2.150 126 E HA -0.075 4.282 4.350 0.012 0.000 0.193 126 E C 1.378 177.942 176.600 -0.062 0.000 0.985 126 E CA 0.805 57.212 56.400 0.011 0.000 0.814 126 E CB -0.074 29.652 29.700 0.043 0.000 0.752 126 E HN 0.471 nan 8.360 nan 0.000 0.466 127 E N 0.440 120.565 120.200 -0.125 0.000 2.474 127 E HA 0.021 4.378 4.350 0.012 0.000 0.195 127 E C 0.050 176.472 176.600 -0.297 0.000 1.039 127 E CA -0.146 56.148 56.400 -0.178 0.000 0.881 127 E CB -0.398 29.207 29.700 -0.158 0.000 0.970 127 E HN 0.064 nan 8.360 nan 0.000 0.486 128 N N 0.773 119.247 118.700 -0.377 0.000 2.411 128 N HA 0.156 4.903 4.740 0.012 0.000 0.259 128 N C 0.817 176.191 175.510 -0.227 0.000 1.103 128 N CA 0.115 52.898 53.050 -0.445 0.000 0.954 128 N CB 1.053 39.187 38.487 -0.589 0.000 1.085 128 N HN -0.054 nan 8.380 nan 0.000 0.485 129 A N 5.732 128.443 122.820 -0.180 0.000 1.858 129 A HA -0.021 4.306 4.320 0.012 0.000 0.216 129 A C -0.486 177.042 177.584 -0.094 0.000 1.190 129 A CA 1.215 53.184 52.037 -0.113 0.000 0.617 129 A CB -1.284 17.664 19.000 -0.087 0.000 0.827 129 A HN 0.658 nan 8.150 nan 0.000 0.443 130 P HA -0.118 nan 4.420 nan 0.000 0.217 130 P C 1.593 178.772 177.300 -0.202 0.000 1.150 130 P CA 0.742 63.801 63.100 -0.068 0.000 0.832 130 P CB -0.048 31.685 31.700 0.056 0.000 0.787 131 L N -0.493 120.568 121.223 -0.271 0.000 2.056 131 L HA -0.141 4.206 4.340 0.012 0.000 0.207 131 L C 2.123 178.857 176.870 -0.226 0.000 1.078 131 L CA 1.986 56.576 54.840 -0.418 0.000 0.749 131 L CB -1.236 40.628 42.059 -0.325 0.000 0.901 131 L HN -0.123 nan 8.230 nan 0.000 0.433 132 Q N -0.549 119.165 119.800 -0.145 0.000 2.123 132 Q HA -0.175 4.172 4.340 0.012 0.000 0.199 132 Q C 2.411 178.366 176.000 -0.074 0.000 0.966 132 Q CA 1.154 56.904 55.803 -0.089 0.000 0.845 132 Q CB -0.424 28.272 28.738 -0.071 0.000 0.907 132 Q HN 0.368 nan 8.270 nan 0.000 0.439 133 R N 1.691 122.142 120.500 -0.082 0.000 2.092 133 R HA -0.099 4.249 4.340 0.012 0.000 0.231 133 R C 2.029 178.295 176.300 -0.058 0.000 1.119 133 R CA 1.780 57.845 56.100 -0.058 0.000 0.970 133 R CB -0.265 30.004 30.300 -0.051 0.000 0.864 133 R HN 0.185 nan 8.270 nan 0.000 0.440 134 K N -0.527 119.814 120.400 -0.098 0.000 2.057 134 K HA -0.072 4.255 4.320 0.012 0.000 0.207 134 K C 1.824 178.392 176.600 -0.053 0.000 1.049 134 K CA 1.524 57.755 56.287 -0.094 0.000 0.931 134 K CB -0.280 32.105 32.500 -0.192 0.000 0.714 134 K HN 0.213 nan 8.250 nan 0.000 0.440 135 A N 0.913 123.698 122.820 -0.059 0.000 1.930 135 A HA -0.174 4.154 4.320 0.012 0.000 0.217 135 A C 2.015 179.606 177.584 0.011 0.000 1.175 135 A CA 1.392 53.424 52.037 -0.007 0.000 0.627 135 A CB -0.417 18.579 19.000 -0.007 0.000 0.815 135 A HN 0.485 nan 8.150 nan 0.000 0.443 136 Q N -0.680 119.116 119.800 -0.008 0.000 2.083 136 Q HA -0.037 4.310 4.340 0.012 0.000 0.198 136 Q C 2.037 178.026 176.000 -0.019 0.000 0.969 136 Q CA 1.297 57.096 55.803 -0.007 0.000 0.838 136 Q CB -0.237 28.491 28.738 -0.015 0.000 0.900 136 Q HN 0.737 nan 8.270 nan 0.000 0.436 137 I N 0.679 121.242 120.570 -0.012 0.000 2.226 137 I HA -0.275 3.902 4.170 0.012 0.000 0.245 137 I C 2.034 178.164 176.117 0.023 0.000 1.100 137 I CA 0.797 62.098 61.300 0.002 0.000 1.374 137 I CB -0.219 37.816 38.000 0.059 0.000 1.057 137 I HN 0.226 nan 8.210 nan 0.000 0.413 138 I N 0.306 120.880 120.570 0.008 0.000 2.252 138 I HA -0.277 3.900 4.170 0.012 0.000 0.245 138 I C 2.522 178.486 176.117 -0.255 0.000 1.102 138 I CA 1.575 62.812 61.300 -0.106 0.000 1.385 138 I CB -1.322 36.641 38.000 -0.063 0.000 1.064 138 I HN 0.417 nan 8.210 nan 0.000 0.414 139 Q N 0.514 120.295 119.800 -0.032 0.000 2.172 139 Q HA -0.225 4.122 4.340 0.012 0.000 0.200 139 Q C 2.246 178.279 176.000 0.055 0.000 0.964 139 Q CA 1.154 57.023 55.803 0.109 0.000 0.855 139 Q CB 0.074 28.893 28.738 0.135 0.000 0.918 139 Q HN 0.515 nan 8.270 nan 0.000 0.444 140 Q N -0.494 119.274 119.800 -0.053 0.000 2.061 140 Q HA -0.223 4.124 4.340 0.012 0.000 0.204 140 Q C 1.657 177.570 176.000 -0.145 0.000 0.984 140 Q CA 1.475 57.198 55.803 -0.134 0.000 0.846 140 Q CB -0.004 28.577 28.738 -0.261 0.000 0.902 140 Q HN 0.589 nan 8.270 nan 0.000 0.421 141 H N -1.320 117.756 119.070 0.010 0.000 2.470 141 H HA -0.087 4.477 4.556 0.012 0.000 0.289 141 H C 1.711 177.094 175.328 0.092 0.000 1.033 141 H CA 0.961 57.026 56.048 0.028 0.000 1.331 141 H CB 0.010 29.789 29.762 0.028 0.000 1.414 141 H HN 0.357 nan 8.280 nan 0.000 0.545 142 Y N 1.256 121.658 120.300 0.171 0.000 2.242 142 Y HA -0.062 4.496 4.550 0.012 0.000 0.291 142 Y C 2.261 178.209 175.900 0.079 0.000 1.137 142 Y CA 0.799 58.969 58.100 0.117 0.000 1.181 142 Y CB -0.150 38.373 38.460 0.106 0.000 0.989 142 Y HN 0.037 nan 8.280 nan 0.000 0.527 143 R N -0.091 120.542 120.500 0.222 0.000 2.334 143 R HA 0.188 4.535 4.340 0.012 0.000 0.220 143 R C 1.153 177.506 176.300 0.088 0.000 0.917 143 R CA 0.216 56.393 56.100 0.128 0.000 1.073 143 R CB -0.099 30.258 30.300 0.096 0.000 1.056 143 R HN 0.182 nan 8.270 nan 0.000 0.506 144 G N 0.935 109.795 108.800 0.100 0.000 2.553 144 G HA2 0.013 3.980 3.960 0.012 0.000 0.278 144 G HA3 0.013 3.980 3.960 0.012 0.000 0.278 144 G C -0.061 174.878 174.900 0.065 0.000 1.349 144 G CA -0.350 44.792 45.100 0.071 0.000 1.037 144 G HN 0.223 nan 8.290 nan 0.000 0.508 145 D N -1.872 118.554 120.400 0.043 0.000 2.501 145 D HA 0.109 4.756 4.640 0.012 0.000 0.224 145 D C -0.303 176.008 176.300 0.018 0.000 1.202 145 D CA -0.311 53.707 54.000 0.030 0.000 0.829 145 D CB 0.701 41.512 40.800 0.018 0.000 1.023 145 D HN 0.135 nan 8.370 nan 0.000 0.499 146 D N 1.555 121.966 120.400 0.018 0.000 2.454 146 D HA 0.138 4.785 4.640 0.012 0.000 0.225 146 D C -1.460 174.852 176.300 0.020 0.000 1.081 146 D CA -2.038 51.957 54.000 -0.008 0.000 0.864 146 D CB 2.177 42.936 40.800 -0.068 0.000 1.040 146 D HN -0.100 nan 8.370 nan 0.000 0.517 147 P HA -0.105 nan 4.420 nan 0.000 0.218 147 P C 1.759 179.101 177.300 0.071 0.000 1.149 147 P CA 0.558 63.687 63.100 0.049 0.000 0.817 147 P CB 0.662 32.377 31.700 0.026 0.000 0.785 148 L N -0.526 120.734 121.223 0.063 0.000 2.156 148 L HA -0.061 4.286 4.340 0.012 0.000 0.208 148 L C 2.589 179.550 176.870 0.152 0.000 1.095 148 L CA 1.384 56.317 54.840 0.155 0.000 0.770 148 L CB -0.686 41.451 42.059 0.130 0.000 0.914 148 L HN -0.092 nan 8.230 nan 0.000 0.439 149 K N 0.057 120.473 120.400 0.027 0.000 2.217 149 K HA -0.111 4.216 4.320 0.012 0.000 0.202 149 K C 2.001 178.625 176.600 0.041 0.000 1.051 149 K CA 0.852 57.118 56.287 -0.035 0.000 0.952 149 K CB 0.033 32.376 32.500 -0.261 0.000 0.736 149 K HN 0.295 nan 8.250 nan 0.000 0.453 150 K N 1.068 121.537 120.400 0.115 0.000 2.097 150 K HA -0.117 4.210 4.320 0.012 0.000 0.205 150 K C 1.918 178.641 176.600 0.205 0.000 1.050 150 K CA 1.180 57.609 56.287 0.236 0.000 0.938 150 K CB 0.004 32.678 32.500 0.290 0.000 0.718 150 K HN 0.076 nan 8.250 nan 0.000 0.442 151 K N 0.810 121.273 120.400 0.106 0.000 2.097 151 K HA -0.038 4.289 4.320 0.012 0.000 0.205 151 K C 2.119 178.626 176.600 -0.156 0.000 1.050 151 K CA 0.983 57.290 56.287 0.032 0.000 0.938 151 K CB -0.090 32.455 32.500 0.076 0.000 0.718 151 K HN 0.080 nan 8.250 nan 0.000 0.442 152 I N 1.093 121.492 120.570 -0.285 0.000 2.179 152 I HA -0.289 3.888 4.170 0.012 0.000 0.242 152 I C 2.515 178.326 176.117 -0.510 0.000 1.088 152 I CA 1.249 62.204 61.300 -0.576 0.000 1.357 152 I CB -0.388 37.351 38.000 -0.435 0.000 1.051 152 I HN 0.135 nan 8.210 nan 0.000 0.409 153 A N -0.418 122.287 122.820 -0.193 0.000 1.933 153 A HA -0.241 4.086 4.320 0.012 0.000 0.218 153 A C 2.486 180.102 177.584 0.052 0.000 1.175 153 A CA 2.244 54.241 52.037 -0.067 0.000 0.628 153 A CB -0.802 18.103 19.000 -0.158 0.000 0.814 153 A HN 0.399 nan 8.150 nan 0.000 0.444 154 S N -0.778 115.003 115.700 0.135 0.000 2.368 154 S HA -0.109 4.368 4.470 0.012 0.000 0.224 154 S C 1.892 176.605 174.600 0.188 0.000 1.029 154 S CA 1.550 59.910 58.200 0.267 0.000 0.988 154 S CB -0.409 62.967 63.200 0.293 0.000 0.838 154 S HN 0.297 nan 8.310 nan 0.000 0.462 155 V N 1.360 121.315 119.914 0.067 0.000 2.358 155 V HA -0.059 4.068 4.120 0.012 0.000 0.246 155 V C 2.151 178.412 176.094 0.279 0.000 1.047 155 V CA 1.476 63.833 62.300 0.095 0.000 1.035 155 V CB -0.840 30.940 31.823 -0.072 0.000 0.658 155 V HN 0.460 nan 8.190 nan 0.000 0.452 156 F N -0.459 119.584 119.950 0.155 0.000 2.216 156 F HA -0.096 4.439 4.527 0.013 0.000 0.300 156 F C 2.046 178.020 175.800 0.290 0.000 1.085 156 F CA 0.867 59.023 58.000 0.259 0.000 1.326 156 F CB -0.956 38.167 39.000 0.205 0.000 1.027 156 F HN 0.139 nan 8.300 nan 0.000 0.497 157 L N 0.224 121.694 121.223 0.411 0.000 2.023 157 L HA -0.115 4.232 4.340 0.012 0.000 0.205 157 L C 1.927 179.042 176.870 0.408 0.000 1.073 157 L CA 2.005 57.058 54.840 0.355 0.000 0.745 157 L CB -0.597 41.670 42.059 0.346 0.000 0.900 157 L HN 0.075 nan 8.230 nan 0.000 0.435 158 E N -1.957 118.405 120.200 0.270 0.000 2.460 158 E HA 0.096 4.453 4.350 0.012 0.000 0.200 158 E C 1.609 178.393 176.600 0.307 0.000 1.011 158 E CA 0.425 56.858 56.400 0.055 0.000 0.912 158 E CB 0.460 30.056 29.700 -0.172 0.000 0.953 158 E HN 0.343 nan 8.360 nan 0.000 0.494 159 S N -0.079 115.873 115.700 0.420 0.000 2.524 159 S HA 0.103 4.580 4.470 0.012 0.000 0.215 159 S C 0.576 175.504 174.600 0.547 0.000 0.986 159 S CA -0.126 58.372 58.200 0.496 0.000 0.911 159 S CB 0.295 63.688 63.200 0.320 0.000 0.805 159 S HN 0.277 nan 8.310 nan 0.000 0.501 160 F N 0.765 120.956 119.950 0.401 0.000 2.102 160 F HA 0.417 4.951 4.527 0.012 0.000 0.254 160 F C 1.029 177.035 175.800 0.344 0.000 0.975 160 F CA -0.021 58.137 58.000 0.264 0.000 1.176 160 F CB -0.613 38.455 39.000 0.114 0.000 1.358 160 F HN -0.036 nan 8.300 nan 0.000 0.728 161 L N -0.095 120.967 121.223 -0.269 0.000 2.046 161 L HA -0.150 4.197 4.340 0.012 0.000 0.208 161 L C 2.384 179.211 176.870 -0.073 0.000 1.077 161 L CA 1.652 56.229 54.840 -0.439 0.000 0.747 161 L CB -0.823 41.055 42.059 -0.302 0.000 0.896 161 L HN 0.153 nan 8.230 nan 0.000 0.432 162 F N -1.071 118.803 119.950 -0.126 0.000 2.287 162 F HA -0.278 4.255 4.527 0.011 0.000 0.301 162 F C 1.977 177.499 175.800 -0.464 0.000 1.069 162 F CA 1.230 59.005 58.000 -0.374 0.000 1.372 162 F CB -0.237 38.477 39.000 -0.476 0.000 1.056 162 F HN 0.039 nan 8.300 nan 0.000 0.523 163 Y N -0.725 119.679 120.300 0.172 0.000 2.561 163 Y HA -0.148 4.410 4.550 0.013 0.000 0.291 163 Y C 2.546 178.688 175.900 0.402 0.000 1.141 163 Y CA 0.783 59.118 58.100 0.391 0.000 1.303 163 Y CB -0.653 37.967 38.460 0.267 0.000 1.015 163 Y HN 0.042 nan 8.280 nan 0.000 0.547 164 S N -1.392 114.485 115.700 0.294 0.000 2.423 164 S HA -0.089 4.388 4.470 0.012 0.000 0.231 164 S C 2.222 176.982 174.600 0.266 0.000 1.014 164 S CA 1.031 59.382 58.200 0.252 0.000 0.965 164 S CB -0.722 62.580 63.200 0.170 0.000 0.785 164 S HN 0.422 nan 8.310 nan 0.000 0.495 165 G N 0.167 109.023 108.800 0.094 0.000 2.459 165 G HA2 0.139 4.106 3.960 0.012 0.000 0.213 165 G HA3 0.139 4.106 3.960 0.012 0.000 0.213 165 G C 0.942 175.925 174.900 0.138 0.000 1.155 165 G CA 0.029 45.118 45.100 -0.019 0.000 0.811 165 G HN 0.475 nan 8.290 nan 0.000 0.534 166 F N -0.242 119.857 119.950 0.248 0.000 2.365 166 F HA 0.126 4.660 4.527 0.011 0.000 0.300 166 F C 2.081 178.068 175.800 0.313 0.000 1.090 166 F CA -0.717 57.445 58.000 0.271 0.000 1.408 166 F CB -0.621 38.499 39.000 0.201 0.000 1.060 166 F HN 0.352 nan 8.300 nan 0.000 0.534 167 W N 0.389 121.907 121.300 0.363 0.000 2.338 167 W HA -0.231 4.435 4.660 0.009 0.000 0.304 167 W C 2.251 178.701 176.519 -0.116 0.000 1.212 167 W CA 1.453 58.786 57.345 -0.021 0.000 1.264 167 W CB -0.401 29.038 29.460 -0.036 0.000 1.142 167 W HN 0.021 nan 8.180 nan 0.000 0.512 168 L N 1.560 122.920 121.223 0.229 0.000 1.994 168 L HA -0.085 4.262 4.340 0.012 0.000 0.208 168 L C -0.695 176.000 176.870 -0.292 0.000 1.071 168 L CA 2.257 57.044 54.840 -0.089 0.000 0.745 168 L CB -1.895 40.188 42.059 0.040 0.000 0.892 168 L HN -0.181 nan 8.230 nan 0.000 0.431 169 P HA -0.130 nan 4.420 nan 0.000 0.220 169 P C 1.800 179.081 177.300 -0.032 0.000 1.148 169 P CA 1.336 64.529 63.100 0.154 0.000 0.803 169 P CB -0.102 31.775 31.700 0.294 0.000 0.782 170 M N -2.628 116.855 119.600 -0.194 0.000 2.254 170 M HA -0.096 4.391 4.480 0.012 0.000 0.265 170 M C 2.096 178.092 176.300 -0.505 0.000 1.066 170 M CA 1.411 56.518 55.300 -0.321 0.000 1.123 170 M CB -1.559 30.816 32.600 -0.376 0.000 1.388 170 M HN -0.004 nan 8.290 nan 0.000 0.425 171 Y N 0.715 120.451 120.300 -0.939 0.000 2.163 171 Y HA -0.216 4.340 4.550 0.010 0.000 0.288 171 Y C 2.033 177.575 175.900 -0.596 0.000 1.136 171 Y CA 1.619 59.070 58.100 -1.081 0.000 1.147 171 Y CB -0.420 36.928 38.460 -1.853 0.000 0.987 171 Y HN -0.007 nan 8.280 nan 0.000 0.509 172 F N -0.298 119.424 119.950 -0.380 0.000 2.161 172 F HA -0.212 4.323 4.527 0.014 0.000 0.300 172 F C 3.010 178.639 175.800 -0.286 0.000 1.089 172 F CA 1.583 59.413 58.000 -0.283 0.000 1.282 172 F CB -1.493 37.465 39.000 -0.069 0.000 1.010 172 F HN 0.128 nan 8.300 nan 0.000 0.485 173 S N -0.284 115.370 115.700 -0.075 0.000 2.370 173 S HA -0.190 4.287 4.470 0.012 0.000 0.226 173 S C 2.385 176.874 174.600 -0.186 0.000 1.033 173 S CA 1.685 59.817 58.200 -0.113 0.000 1.011 173 S CB -0.601 62.529 63.200 -0.116 0.000 0.852 173 S HN 0.483 nan 8.310 nan 0.000 0.457 174 S N 0.759 116.278 115.700 -0.302 0.000 2.423 174 S HA 0.078 4.555 4.470 0.012 0.000 0.231 174 S C 1.632 176.056 174.600 -0.293 0.000 1.014 174 S CA 0.313 58.328 58.200 -0.309 0.000 0.965 174 S CB -0.319 62.647 63.200 -0.391 0.000 0.785 174 S HN 0.419 nan 8.310 nan 0.000 0.495 175 R N 1.012 121.306 120.500 -0.343 0.000 2.334 175 R HA 0.317 4.664 4.340 0.012 0.000 0.216 175 R C 1.430 177.649 176.300 -0.134 0.000 0.905 175 R CA 0.440 56.392 56.100 -0.247 0.000 1.064 175 R CB -0.808 29.312 30.300 -0.300 0.000 1.046 175 R HN 0.637 nan 8.270 nan 0.000 0.508 176 G N 1.705 110.434 108.800 -0.119 0.000 2.160 176 G HA2 -0.292 3.675 3.960 0.012 0.000 0.244 176 G HA3 -0.292 3.675 3.960 0.012 0.000 0.244 176 G C -0.193 174.672 174.900 -0.058 0.000 1.022 176 G CA 0.124 45.178 45.100 -0.078 0.000 0.741 176 G HN 0.267 nan 8.290 nan 0.000 0.508 177 K N -0.495 119.876 120.400 -0.048 0.000 2.259 177 K HA 0.666 4.993 4.320 0.012 0.000 0.249 177 K C 1.069 177.650 176.600 -0.032 0.000 0.942 177 K CA -1.118 55.133 56.287 -0.060 0.000 0.816 177 K CB 1.582 34.013 32.500 -0.115 0.000 1.155 177 K HN 0.358 nan 8.250 nan 0.000 0.428 178 L N 2.062 123.258 121.223 -0.045 0.000 3.762 178 L HA -0.286 4.061 4.340 0.012 0.000 0.460 178 L C 1.435 178.321 176.870 0.027 0.000 1.255 178 L CA 0.532 55.378 54.840 0.010 0.000 0.783 178 L CB -1.914 40.169 42.059 0.040 0.000 1.600 178 L HN 0.954 nan 8.230 nan 0.000 0.862 179 T N -5.082 109.469 114.554 -0.005 0.000 2.867 179 T HA -0.114 4.243 4.350 0.012 0.000 0.268 179 T C 1.518 176.199 174.700 -0.032 0.000 1.057 179 T CA 1.286 63.373 62.100 -0.022 0.000 1.136 179 T CB -0.042 68.804 68.868 -0.036 0.000 0.874 179 T HN 0.545 nan 8.240 nan 0.000 0.466 180 N N 1.245 119.926 118.700 -0.031 0.000 2.171 180 N HA -0.054 4.693 4.740 0.012 0.000 0.184 180 N C 2.032 177.507 175.510 -0.058 0.000 1.021 180 N CA 1.706 54.726 53.050 -0.050 0.000 0.854 180 N CB -0.596 37.863 38.487 -0.046 0.000 0.994 180 N HN 0.463 nan 8.380 nan 0.000 0.426 181 T N 1.528 116.065 114.554 -0.027 0.000 2.746 181 T HA -0.073 4.284 4.350 0.012 0.000 0.267 181 T C 2.096 176.802 174.700 0.009 0.000 1.039 181 T CA 1.301 63.392 62.100 -0.014 0.000 1.142 181 T CB -0.267 68.638 68.868 0.062 0.000 0.866 181 T HN 0.317 nan 8.240 nan 0.000 0.444 182 A N 1.989 124.825 122.820 0.026 0.000 1.933 182 A HA -0.162 4.165 4.320 0.012 0.000 0.218 182 A C 2.136 179.672 177.584 -0.080 0.000 1.175 182 A CA 1.646 53.685 52.037 0.003 0.000 0.628 182 A CB -0.598 18.400 19.000 -0.004 0.000 0.814 182 A HN 0.347 nan 8.150 nan 0.000 0.444 183 D N -0.369 119.968 120.400 -0.105 0.000 2.144 183 D HA -0.132 4.515 4.640 0.012 0.000 0.199 183 D C 1.914 178.058 176.300 -0.260 0.000 0.984 183 D CA 1.266 55.167 54.000 -0.163 0.000 0.834 183 D CB -0.313 40.403 40.800 -0.140 0.000 0.955 183 D HN 0.466 nan 8.370 nan 0.000 0.465 184 L N 0.533 121.607 121.223 -0.248 0.000 2.056 184 L HA -0.149 4.198 4.340 0.012 0.000 0.207 184 L C 2.105 178.733 176.870 -0.403 0.000 1.078 184 L CA 0.943 55.561 54.840 -0.370 0.000 0.749 184 L CB -0.043 41.877 42.059 -0.232 0.000 0.901 184 L HN -0.080 nan 8.230 nan 0.000 0.433 185 I N -0.029 120.416 120.570 -0.209 0.000 2.286 185 I HA -0.241 3.936 4.170 0.012 0.000 0.248 185 I C 2.647 178.559 176.117 -0.342 0.000 1.115 185 I CA 1.354 62.556 61.300 -0.164 0.000 1.392 185 I CB -1.256 36.773 38.000 0.047 0.000 1.065 185 I HN 0.347 nan 8.210 nan 0.000 0.418 186 R N 0.225 120.544 120.500 -0.302 0.000 2.148 186 R HA -0.086 4.261 4.340 0.012 0.000 0.227 186 R C 2.297 178.369 176.300 -0.379 0.000 1.103 186 R CA 0.912 56.834 56.100 -0.296 0.000 0.983 186 R CB -0.165 30.007 30.300 -0.214 0.000 0.874 186 R HN 0.347 nan 8.270 nan 0.000 0.451 187 L N 0.078 120.965 121.223 -0.560 0.000 2.109 187 L HA -0.122 4.225 4.340 0.012 0.000 0.207 187 L C 2.214 178.730 176.870 -0.590 0.000 1.086 187 L CA 1.040 55.397 54.840 -0.805 0.000 0.760 187 L CB -0.274 40.818 42.059 -1.611 0.000 0.910 187 L HN 0.153 nan 8.230 nan 0.000 0.437 188 I N -0.163 120.097 120.570 -0.516 0.000 2.202 188 I HA -0.290 3.887 4.170 0.012 0.000 0.242 188 I C 2.409 178.274 176.117 -0.419 0.000 1.091 188 I CA 1.445 62.498 61.300 -0.412 0.000 1.368 188 I CB -0.172 37.603 38.000 -0.376 0.000 1.058 188 I HN 0.142 nan 8.210 nan 0.000 0.410 189 I N 0.400 120.681 120.570 -0.480 0.000 2.226 189 I HA -0.304 3.874 4.170 0.012 0.000 0.245 189 I C 2.793 178.804 176.117 -0.177 0.000 1.100 189 I CA 1.267 62.336 61.300 -0.386 0.000 1.374 189 I CB -0.364 37.404 38.000 -0.388 0.000 1.057 189 I HN 0.187 nan 8.210 nan 0.000 0.413 190 R N 0.832 121.223 120.500 -0.181 0.000 2.096 190 R HA -0.201 4.146 4.340 0.012 0.000 0.235 190 R C 1.810 178.065 176.300 -0.075 0.000 1.127 190 R CA 1.884 57.919 56.100 -0.109 0.000 0.968 190 R CB -0.127 30.093 30.300 -0.133 0.000 0.861 190 R HN 0.314 nan 8.270 nan 0.000 0.440 191 D N 0.300 120.645 120.400 -0.090 0.000 2.097 191 D HA -0.137 4.510 4.640 0.012 0.000 0.197 191 D C 1.799 177.882 176.300 -0.361 0.000 0.984 191 D CA 1.029 54.943 54.000 -0.144 0.000 0.826 191 D CB -0.110 40.695 40.800 0.008 0.000 0.973 191 D HN 0.208 nan 8.370 nan 0.000 0.460 192 E N 0.651 120.694 120.200 -0.262 0.000 2.204 192 E HA -0.045 4.312 4.350 0.012 0.000 0.194 192 E C 2.023 178.677 176.600 0.089 0.000 0.989 192 E CA 0.523 56.850 56.400 -0.121 0.000 0.824 192 E CB -0.230 29.442 29.700 -0.046 0.000 0.756 192 E HN 0.202 nan 8.360 nan 0.000 0.477 193 A N 0.895 123.764 122.820 0.081 0.000 1.902 193 A HA -0.137 4.190 4.320 0.012 0.000 0.217 193 A C 2.547 180.243 177.584 0.186 0.000 1.181 193 A CA 1.494 53.613 52.037 0.136 0.000 0.623 193 A CB -0.497 18.553 19.000 0.082 0.000 0.818 193 A HN 0.150 nan 8.150 nan 0.000 0.443 194 V N -0.636 119.374 119.914 0.160 0.000 2.407 194 V HA -0.221 3.906 4.120 0.012 0.000 0.245 194 V C 2.210 178.563 176.094 0.431 0.000 1.041 194 V CA 1.851 64.296 62.300 0.242 0.000 1.040 194 V CB -1.301 30.618 31.823 0.159 0.000 0.671 194 V HN 0.694 nan 8.190 nan 0.000 0.455 195 H N 0.526 119.735 119.070 0.231 0.000 2.289 195 H HA -0.173 4.390 4.556 0.012 0.000 0.296 195 H C 2.415 177.910 175.328 0.278 0.000 1.091 195 H CA 1.280 57.479 56.048 0.251 0.000 1.274 195 H CB -0.313 29.566 29.762 0.195 0.000 1.364 195 H HN 0.512 nan 8.280 nan 0.000 0.490 196 G N -0.227 108.803 108.800 0.384 0.000 2.408 196 G HA2 -0.314 3.653 3.960 0.012 0.000 0.217 196 G HA3 -0.314 3.653 3.960 0.012 0.000 0.217 196 G C 1.557 176.623 174.900 0.277 0.000 1.150 196 G CA 0.773 46.044 45.100 0.285 0.000 0.776 196 G HN 0.469 nan 8.290 nan 0.000 0.542 197 Y N -0.021 120.405 120.300 0.211 0.000 2.128 197 Y HA -0.209 4.347 4.550 0.011 0.000 0.284 197 Y C 2.477 178.536 175.900 0.265 0.000 1.154 197 Y CA 1.965 60.185 58.100 0.199 0.000 1.149 197 Y CB -0.393 38.169 38.460 0.170 0.000 0.976 197 Y HN 0.218 nan 8.280 nan 0.000 0.505 198 Y N 0.339 120.815 120.300 0.293 0.000 2.133 198 Y HA -0.191 4.366 4.550 0.011 0.000 0.287 198 Y C 2.205 178.210 175.900 0.176 0.000 1.134 198 Y CA 1.948 60.188 58.100 0.233 0.000 1.133 198 Y CB -0.601 38.036 38.460 0.294 0.000 0.987 198 Y HN 0.164 nan 8.280 nan 0.000 0.502 199 I N -0.288 120.385 120.570 0.173 0.000 2.286 199 I HA -0.255 3.922 4.170 0.012 0.000 0.248 199 I C 2.606 178.727 176.117 0.007 0.000 1.115 199 I CA 1.457 62.789 61.300 0.052 0.000 1.392 199 I CB -0.937 37.136 38.000 0.122 0.000 1.065 199 I HN 0.357 nan 8.210 nan 0.000 0.418 200 G N -0.030 108.783 108.800 0.021 0.000 2.408 200 G HA2 -0.323 3.644 3.960 0.012 0.000 0.217 200 G HA3 -0.323 3.644 3.960 0.012 0.000 0.217 200 G C 1.633 176.525 174.900 -0.013 0.000 1.150 200 G CA 0.664 45.760 45.100 -0.008 0.000 0.776 200 G HN 0.411 nan 8.290 nan 0.000 0.542 201 Y N 1.543 121.701 120.300 -0.237 0.000 2.181 201 Y HA -0.018 4.539 4.550 0.011 0.000 0.288 201 Y C 2.614 178.385 175.900 -0.215 0.000 1.146 201 Y CA 1.845 59.775 58.100 -0.284 0.000 1.164 201 Y CB 0.066 38.264 38.460 -0.437 0.000 0.982 201 Y HN -0.025 nan 8.280 nan 0.000 0.515 202 K N -0.376 119.818 120.400 -0.343 0.000 2.148 202 K HA -0.209 4.118 4.320 0.012 0.000 0.204 202 K C 1.982 178.435 176.600 -0.246 0.000 1.050 202 K CA 1.480 57.536 56.287 -0.385 0.000 0.942 202 K CB -1.032 31.280 32.500 -0.314 0.000 0.724 202 K HN 0.527 nan 8.250 nan 0.000 0.446 203 Y N 2.429 122.581 120.300 -0.248 0.000 2.165 203 Y HA -0.248 4.309 4.550 0.012 0.000 0.286 203 Y C 2.154 177.925 175.900 -0.215 0.000 1.155 203 Y CA 1.766 59.753 58.100 -0.188 0.000 1.164 203 Y CB -0.115 38.256 38.460 -0.148 0.000 0.978 203 Y HN 0.129 nan 8.280 nan 0.000 0.513 204 Q N -0.252 119.365 119.800 -0.305 0.000 2.172 204 Q HA -0.144 4.203 4.340 0.012 0.000 0.200 204 Q C 2.137 177.902 176.000 -0.392 0.000 0.964 204 Q CA 1.156 56.731 55.803 -0.380 0.000 0.855 204 Q CB -0.014 28.573 28.738 -0.251 0.000 0.918 204 Q HN 0.302 nan 8.270 nan 0.000 0.444 205 K N 0.583 120.710 120.400 -0.454 0.000 2.103 205 K HA -0.036 4.291 4.320 0.012 0.000 0.204 205 K C 1.536 177.963 176.600 -0.288 0.000 1.052 205 K CA 0.710 56.758 56.287 -0.398 0.000 0.945 205 K CB -0.124 32.068 32.500 -0.513 0.000 0.722 205 K HN 0.246 nan 8.250 nan 0.000 0.443 206 N N 0.627 119.151 118.700 -0.293 0.000 2.270 206 N HA -0.022 4.725 4.740 0.012 0.000 0.181 206 N C 1.663 177.026 175.510 -0.245 0.000 1.016 206 N CA 0.744 53.655 53.050 -0.231 0.000 0.870 206 N CB 0.046 38.416 38.487 -0.196 0.000 0.979 206 N HN 0.205 nan 8.380 nan 0.000 0.431 207 M N 0.687 120.081 119.600 -0.342 0.000 2.557 207 M HA -0.023 4.464 4.480 0.012 0.000 0.259 207 M C 1.083 177.264 176.300 -0.199 0.000 1.086 207 M CA 0.802 55.918 55.300 -0.307 0.000 1.096 207 M CB -0.155 32.179 32.600 -0.442 0.000 1.424 207 M HN 0.092 nan 8.290 nan 0.000 0.488 208 E N 0.471 120.559 120.200 -0.187 0.000 2.418 208 E HA -0.110 4.247 4.350 0.012 0.000 0.197 208 E C 1.274 177.814 176.600 -0.101 0.000 1.026 208 E CA 0.674 56.995 56.400 -0.131 0.000 0.862 208 E CB 0.158 29.781 29.700 -0.129 0.000 0.799 208 E HN 0.469 nan 8.360 nan 0.000 0.518 209 K N 0.546 120.882 120.400 -0.107 0.000 2.358 209 K HA 0.170 4.497 4.320 0.012 0.000 0.197 209 K C 0.723 177.281 176.600 -0.069 0.000 1.025 209 K CA -0.006 56.232 56.287 -0.081 0.000 1.104 209 K CB 0.400 32.852 32.500 -0.081 0.000 0.855 209 K HN 0.159 nan 8.250 nan 0.000 0.531 210 I N -2.144 118.380 120.570 -0.076 0.000 2.863 210 I HA 0.342 4.519 4.170 0.012 0.000 0.311 210 I C 0.318 176.408 176.117 -0.046 0.000 1.026 210 I CA -1.153 60.111 61.300 -0.060 0.000 1.077 210 I CB 1.633 39.593 38.000 -0.066 0.000 1.262 210 I HN -0.174 nan 8.210 nan 0.000 0.461 211 S N 3.639 119.319 115.700 -0.032 0.000 2.584 211 S HA 0.103 4.580 4.470 0.012 0.000 0.270 211 S C 0.992 175.583 174.600 -0.015 0.000 1.346 211 S CA -0.690 57.497 58.200 -0.021 0.000 1.018 211 S CB 1.138 64.330 63.200 -0.014 0.000 0.899 211 S HN 0.822 nan 8.310 nan 0.000 0.542 212 L N 1.817 123.035 121.223 -0.007 0.000 2.131 212 L HA -0.011 4.336 4.340 0.012 0.000 0.210 212 L C 2.222 179.101 176.870 0.014 0.000 1.092 212 L CA 2.416 57.258 54.840 0.004 0.000 0.759 212 L CB -1.951 40.112 42.059 0.005 0.000 0.903 212 L HN 1.026 nan 8.230 nan 0.000 0.435 213 G N -0.861 107.945 108.800 0.010 0.000 2.422 213 G HA2 -0.322 3.645 3.960 0.012 0.000 0.218 213 G HA3 -0.322 3.645 3.960 0.012 0.000 0.218 213 G C 1.467 176.380 174.900 0.021 0.000 1.146 213 G CA 0.671 45.780 45.100 0.015 0.000 0.769 213 G HN 0.505 nan 8.290 nan 0.000 0.547 214 Q N -0.263 119.544 119.800 0.012 0.000 2.245 214 Q HA 0.033 4.380 4.340 0.012 0.000 0.201 214 Q C 2.751 178.770 176.000 0.032 0.000 0.955 214 Q CA 0.288 56.099 55.803 0.013 0.000 0.870 214 Q CB 0.025 28.759 28.738 -0.007 0.000 0.945 214 Q HN 0.443 nan 8.270 nan 0.000 0.461 215 R N 0.132 120.650 120.500 0.031 0.000 2.081 215 R HA -0.113 4.234 4.340 0.012 0.000 0.235 215 R C 2.011 178.384 176.300 0.121 0.000 1.131 215 R CA 1.242 57.379 56.100 0.062 0.000 0.960 215 R CB -0.040 30.283 30.300 0.039 0.000 0.856 215 R HN 0.218 nan 8.270 nan 0.000 0.436 216 E N 0.640 120.896 120.200 0.093 0.000 2.150 216 E HA -0.188 4.169 4.350 0.012 0.000 0.193 216 E C 1.762 178.425 176.600 0.106 0.000 0.985 216 E CA 0.795 57.254 56.400 0.099 0.000 0.814 216 E CB -0.023 29.716 29.700 0.064 0.000 0.752 216 E HN 0.439 nan 8.360 nan 0.000 0.466 217 E N 0.594 120.849 120.200 0.092 0.000 2.072 217 E HA -0.132 4.225 4.350 0.012 0.000 0.191 217 E C 2.162 178.853 176.600 0.151 0.000 0.985 217 E CA 0.565 57.024 56.400 0.097 0.000 0.801 217 E CB 0.060 29.795 29.700 0.058 0.000 0.750 217 E HN 0.173 nan 8.360 nan 0.000 0.452 218 L N 0.634 121.954 121.223 0.163 0.000 2.179 218 L HA -0.095 4.252 4.340 0.012 0.000 0.208 218 L C 2.693 179.752 176.870 0.314 0.000 1.096 218 L CA 0.883 55.873 54.840 0.249 0.000 0.779 218 L CB -0.252 41.953 42.059 0.243 0.000 0.922 218 L HN 0.055 nan 8.230 nan 0.000 0.443 219 K N -0.049 120.503 120.400 0.252 0.000 2.026 219 K HA -0.158 4.169 4.320 0.012 0.000 0.208 219 K C 2.206 178.905 176.600 0.165 0.000 1.048 219 K CA 1.750 58.113 56.287 0.125 0.000 0.929 219 K CB 0.024 32.625 32.500 0.169 0.000 0.713 219 K HN 0.140 nan 8.250 nan 0.000 0.439 220 S N 0.585 116.392 115.700 0.177 0.000 2.382 220 S HA -0.140 4.338 4.470 0.012 0.000 0.228 220 S C 1.504 176.212 174.600 0.181 0.000 1.027 220 S CA 1.288 59.584 58.200 0.160 0.000 0.991 220 S CB -0.417 62.851 63.200 0.114 0.000 0.823 220 S HN 0.440 nan 8.310 nan 0.000 0.469 221 F N 2.672 122.664 119.950 0.070 0.000 2.134 221 F HA -0.074 4.461 4.527 0.013 0.000 0.299 221 F C 2.282 178.110 175.800 0.047 0.000 1.097 221 F CA 1.053 59.085 58.000 0.054 0.000 1.264 221 F CB -0.721 38.302 39.000 0.037 0.000 1.001 221 F HN 0.167 nan 8.300 nan 0.000 0.479 222 A N 0.105 122.904 122.820 -0.035 0.000 1.877 222 A HA -0.161 4.166 4.320 0.012 0.000 0.216 222 A C 2.082 179.554 177.584 -0.187 0.000 1.186 222 A CA 1.802 53.737 52.037 -0.169 0.000 0.620 222 A CB -1.548 17.330 19.000 -0.203 0.000 0.822 222 A HN 0.447 nan 8.150 nan 0.000 0.443 223 F N 0.394 120.257 119.950 -0.145 0.000 2.186 223 F HA -0.097 4.436 4.527 0.011 0.000 0.299 223 F C 1.993 177.690 175.800 -0.172 0.000 1.090 223 F CA 1.527 59.423 58.000 -0.173 0.000 1.307 223 F CB -0.260 38.623 39.000 -0.196 0.000 1.019 223 F HN 0.189 nan 8.300 nan 0.000 0.489 224 D N -0.159 120.244 120.400 0.004 0.000 2.144 224 D HA -0.124 4.523 4.640 0.012 0.000 0.200 224 D C 2.210 178.440 176.300 -0.117 0.000 0.978 224 D CA 0.770 54.742 54.000 -0.046 0.000 0.833 224 D CB -0.467 40.319 40.800 -0.023 0.000 0.961 224 D HN 0.156 nan 8.370 nan 0.000 0.470 225 L N 0.310 121.369 121.223 -0.274 0.000 2.056 225 L HA -0.031 4.316 4.340 0.012 0.000 0.207 225 L C 2.022 178.817 176.870 -0.125 0.000 1.078 225 L CA 1.114 55.804 54.840 -0.250 0.000 0.749 225 L CB -0.530 41.217 42.059 -0.520 0.000 0.901 225 L HN -0.001 nan 8.230 nan 0.000 0.433 226 L N -0.801 120.279 121.223 -0.238 0.000 2.012 226 L HA -0.211 4.136 4.340 0.012 0.000 0.210 226 L C 2.280 179.086 176.870 -0.107 0.000 1.073 226 L CA 1.918 56.480 54.840 -0.464 0.000 0.748 226 L CB -0.505 41.132 42.059 -0.702 0.000 0.891 226 L HN 0.283 nan 8.230 nan 0.000 0.431 227 L N -0.754 120.447 121.223 -0.037 0.000 2.141 227 L HA -0.183 4.164 4.340 0.012 0.000 0.209 227 L C 2.579 179.542 176.870 0.155 0.000 1.094 227 L CA 1.458 56.357 54.840 0.098 0.000 0.763 227 L CB -0.602 41.480 42.059 0.039 0.000 0.908 227 L HN 0.452 nan 8.230 nan 0.000 0.437 228 E N 0.740 120.986 120.200 0.077 0.000 2.047 228 E HA -0.216 4.141 4.350 0.012 0.000 0.191 228 E C 2.333 178.993 176.600 0.099 0.000 0.987 228 E CA 1.135 57.580 56.400 0.075 0.000 0.799 228 E CB 0.001 29.728 29.700 0.044 0.000 0.752 228 E HN 0.455 nan 8.360 nan 0.000 0.449 229 L N 0.086 121.380 121.223 0.119 0.000 2.141 229 L HA -0.150 4.197 4.340 0.012 0.000 0.209 229 L C 2.532 179.527 176.870 0.209 0.000 1.094 229 L CA 0.977 55.898 54.840 0.135 0.000 0.763 229 L CB -0.487 41.666 42.059 0.156 0.000 0.908 229 L HN 0.270 nan 8.230 nan 0.000 0.437 230 Y N 1.085 121.513 120.300 0.213 0.000 2.163 230 Y HA -0.311 4.245 4.550 0.010 0.000 0.288 230 Y C 2.278 178.276 175.900 0.163 0.000 1.136 230 Y CA 1.990 60.268 58.100 0.296 0.000 1.147 230 Y CB -0.302 38.339 38.460 0.301 0.000 0.987 230 Y HN 0.232 nan 8.280 nan 0.000 0.509 231 D N -0.314 120.117 120.400 0.053 0.000 2.123 231 D HA -0.245 4.402 4.640 0.012 0.000 0.196 231 D C 2.083 178.341 176.300 -0.070 0.000 0.992 231 D CA 1.654 55.615 54.000 -0.065 0.000 0.833 231 D CB -0.560 40.269 40.800 0.048 0.000 0.954 231 D HN 0.483 nan 8.370 nan 0.000 0.455 232 N N -0.199 118.491 118.700 -0.016 0.000 2.244 232 N HA -0.197 4.550 4.740 0.012 0.000 0.183 232 N C 1.590 177.090 175.510 -0.016 0.000 1.016 232 N CA 0.896 53.936 53.050 -0.016 0.000 0.866 232 N CB 0.029 38.509 38.487 -0.011 0.000 0.980 232 N HN 0.107 nan 8.380 nan 0.000 0.430 233 E N 0.880 121.059 120.200 -0.036 0.000 2.152 233 E HA 0.014 4.371 4.350 0.012 0.000 0.192 233 E C 2.156 178.743 176.600 -0.021 0.000 0.983 233 E CA 0.470 56.864 56.400 -0.009 0.000 0.818 233 E CB -0.143 29.517 29.700 -0.068 0.000 0.758 233 E HN 0.377 nan 8.360 nan 0.000 0.467 234 L N 0.119 121.247 121.223 -0.158 0.000 2.083 234 L HA -0.197 4.150 4.340 0.012 0.000 0.209 234 L C 2.505 179.335 176.870 -0.067 0.000 1.083 234 L CA 1.301 56.038 54.840 -0.171 0.000 0.752 234 L CB -0.395 41.496 42.059 -0.280 0.000 0.899 234 L HN 0.209 nan 8.230 nan 0.000 0.433 235 Q N -0.573 119.210 119.800 -0.029 0.000 2.119 235 Q HA -0.239 4.108 4.340 0.012 0.000 0.201 235 Q C 2.052 178.097 176.000 0.075 0.000 0.972 235 Q CA 1.637 57.447 55.803 0.011 0.000 0.847 235 Q CB -0.415 28.329 28.738 0.009 0.000 0.903 235 Q HN 0.467 nan 8.270 nan 0.000 0.433 236 Y N 0.223 120.502 120.300 -0.035 0.000 2.224 236 Y HA -0.162 4.395 4.550 0.012 0.000 0.289 236 Y C 2.002 177.936 175.900 0.057 0.000 1.146 236 Y CA 2.056 60.156 58.100 0.000 0.000 1.182 236 Y CB -0.487 37.955 38.460 -0.029 0.000 0.983 236 Y HN 0.129 nan 8.280 nan 0.000 0.524 237 T N 0.167 114.713 114.554 -0.013 0.000 2.737 237 T HA -0.164 4.193 4.350 0.012 0.000 0.265 237 T C 1.450 176.161 174.700 0.017 0.000 1.038 237 T CA 1.545 63.635 62.100 -0.017 0.000 1.144 237 T CB -0.350 68.481 68.868 -0.063 0.000 0.866 237 T HN 0.347 nan 8.240 nan 0.000 0.434 238 D N 1.190 121.581 120.400 -0.015 0.000 2.104 238 D HA -0.094 4.553 4.640 0.012 0.000 0.194 238 D C 2.204 178.508 176.300 0.007 0.000 0.994 238 D CA 1.146 55.139 54.000 -0.012 0.000 0.830 238 D CB -0.199 40.589 40.800 -0.020 0.000 0.959 238 D HN 0.531 nan 8.370 nan 0.000 0.452 239 E N 0.082 120.295 120.200 0.023 0.000 2.107 239 E HA -0.042 4.315 4.350 0.012 0.000 0.191 239 E C 2.313 178.968 176.600 0.092 0.000 0.982 239 E CA 0.106 56.557 56.400 0.086 0.000 0.809 239 E CB 0.077 29.854 29.700 0.127 0.000 0.756 239 E HN 0.214 nan 8.360 nan 0.000 0.459 240 L N -0.310 120.877 121.223 -0.060 0.000 2.044 240 L HA -0.120 4.227 4.340 0.012 0.000 0.205 240 L C 1.036 177.656 176.870 -0.418 0.000 1.075 240 L CA 1.082 55.733 54.840 -0.315 0.000 0.747 240 L CB 0.139 41.846 42.059 -0.586 0.000 0.903 240 L HN 0.191 nan 8.230 nan 0.000 0.435 241 Y N -1.167 119.013 120.300 -0.201 0.000 2.746 241 Y HA 0.240 4.799 4.550 0.015 0.000 0.312 241 Y C 1.687 177.472 175.900 -0.191 0.000 1.117 241 Y CA 0.076 58.060 58.100 -0.193 0.000 1.324 241 Y CB -0.202 38.137 38.460 -0.202 0.000 1.173 241 Y HN 0.104 nan 8.280 nan 0.000 0.529 242 A N 0.037 122.818 122.820 -0.066 0.000 1.933 242 A HA -0.130 4.197 4.320 0.012 0.000 0.218 242 A C 1.862 179.379 177.584 -0.113 0.000 1.175 242 A CA 1.483 53.478 52.037 -0.069 0.000 0.628 242 A CB -0.071 18.904 19.000 -0.041 0.000 0.814 242 A HN 0.292 nan 8.150 nan 0.000 0.444 243 E N 0.359 120.468 120.200 -0.152 0.000 2.476 243 E HA 0.045 4.402 4.350 0.012 0.000 0.191 243 E C 0.444 176.885 176.600 -0.264 0.000 1.064 243 E CA 0.757 57.050 56.400 -0.178 0.000 0.866 243 E CB -0.413 29.186 29.700 -0.168 0.000 0.952 243 E HN 0.732 nan 8.360 nan 0.000 0.492 244 T N -1.692 112.670 114.554 -0.320 0.000 2.926 244 T HA 0.515 4.872 4.350 0.012 0.000 0.289 244 T C -2.511 171.887 174.700 -0.502 0.000 1.054 244 T CA -1.822 59.922 62.100 -0.593 0.000 1.015 244 T CB 2.551 70.903 68.868 -0.861 0.000 1.167 244 T HN -0.267 nan 8.240 nan 0.000 0.526 245 P HA 0.341 nan 4.420 nan 0.000 0.257 245 P C -0.220 176.935 177.300 -0.243 0.000 1.737 245 P CA -0.337 62.541 63.100 -0.371 0.000 1.130 245 P CB -0.102 31.439 31.700 -0.265 0.000 1.572 246 W N -0.329 120.825 121.300 -0.244 0.000 3.177 246 W HA 0.401 5.066 4.660 0.009 0.000 0.309 246 W C 1.783 177.876 176.519 -0.710 0.000 1.224 246 W CA -0.022 57.036 57.345 -0.479 0.000 1.718 246 W CB -1.212 27.875 29.460 -0.622 0.000 1.078 246 W HN 0.035 nan 8.180 nan 0.000 0.618 247 A N 1.098 123.713 122.820 -0.342 0.000 1.927 247 A HA -0.259 4.068 4.320 0.012 0.000 0.220 247 A C 1.799 179.167 177.584 -0.360 0.000 1.185 247 A CA 2.499 54.294 52.037 -0.402 0.000 0.639 247 A CB -0.699 18.177 19.000 -0.206 0.000 0.820 247 A HN 0.053 nan 8.150 nan 0.000 0.451 248 D N -0.769 119.493 120.400 -0.229 0.000 2.178 248 D HA -0.105 4.542 4.640 0.012 0.000 0.201 248 D C 1.554 177.756 176.300 -0.163 0.000 0.980 248 D CA 1.553 55.465 54.000 -0.148 0.000 0.842 248 D CB -0.343 40.413 40.800 -0.074 0.000 0.948 248 D HN 0.553 nan 8.370 nan 0.000 0.472 249 D N -0.575 119.679 120.400 -0.242 0.000 2.194 249 D HA -0.070 4.577 4.640 0.012 0.000 0.204 249 D C 1.994 178.046 176.300 -0.414 0.000 0.964 249 D CA 0.309 54.192 54.000 -0.195 0.000 0.846 249 D CB 0.304 41.085 40.800 -0.030 0.000 0.962 249 D HN -0.067 nan 8.370 nan 0.000 0.490 250 V N 0.593 119.954 119.914 -0.921 0.000 2.343 250 V HA -0.209 3.918 4.120 0.012 0.000 0.247 250 V C 2.303 178.241 176.094 -0.260 0.000 1.051 250 V CA 1.605 63.348 62.300 -0.928 0.000 1.036 250 V CB -0.409 30.668 31.823 -1.242 0.000 0.654 250 V HN 0.185 nan 8.190 nan 0.000 0.451 251 K N 0.415 120.684 120.400 -0.218 0.000 2.097 251 K HA -0.072 4.255 4.320 0.012 0.000 0.205 251 K C 2.309 178.936 176.600 0.044 0.000 1.050 251 K CA 1.394 57.650 56.287 -0.051 0.000 0.938 251 K CB -0.408 32.056 32.500 -0.061 0.000 0.718 251 K HN 0.468 nan 8.250 nan 0.000 0.442 252 A N 0.810 123.654 122.820 0.041 0.000 1.930 252 A HA -0.157 4.170 4.320 0.012 0.000 0.217 252 A C 1.934 179.634 177.584 0.193 0.000 1.175 252 A CA 1.056 53.153 52.037 0.099 0.000 0.627 252 A CB -0.564 18.489 19.000 0.089 0.000 0.815 252 A HN 0.320 nan 8.150 nan 0.000 0.443 253 F N 0.192 120.188 119.950 0.077 0.000 2.259 253 F HA 0.007 4.539 4.527 0.009 0.000 0.298 253 F C 1.806 177.746 175.800 0.234 0.000 1.088 253 F CA 0.938 59.062 58.000 0.205 0.000 1.358 253 F CB -0.210 38.997 39.000 0.345 0.000 1.040 253 F HN 0.127 nan 8.300 nan 0.000 0.505 254 L N -1.234 120.093 121.223 0.172 0.000 2.056 254 L HA -0.271 4.076 4.340 0.012 0.000 0.207 254 L C 2.522 179.394 176.870 0.003 0.000 1.078 254 L CA 1.226 56.163 54.840 0.162 0.000 0.749 254 L CB -0.755 41.450 42.059 0.243 0.000 0.901 254 L HN 0.187 nan 8.230 nan 0.000 0.433 255 C N -1.500 117.691 119.300 -0.182 0.000 2.440 255 C HA -0.192 4.275 4.460 0.012 0.000 0.278 255 C C 2.680 177.445 174.990 -0.375 0.000 1.295 255 C CA 0.232 58.846 59.018 -0.674 0.000 1.738 255 C CB -0.859 26.551 27.740 -0.550 0.000 1.987 255 C HN 0.568 nan 8.230 nan 0.000 0.492 256 Y N 2.721 122.874 120.300 -0.246 0.000 2.181 256 Y HA -0.134 4.423 4.550 0.011 0.000 0.288 256 Y C 2.258 178.002 175.900 -0.260 0.000 1.146 256 Y CA 1.816 59.803 58.100 -0.188 0.000 1.164 256 Y CB -0.689 37.699 38.460 -0.121 0.000 0.982 256 Y HN 0.315 nan 8.280 nan 0.000 0.515 257 N N 0.335 118.726 118.700 -0.515 0.000 2.354 257 N HA -0.061 4.686 4.740 0.012 0.000 0.179 257 N C 1.907 177.232 175.510 -0.308 0.000 1.021 257 N CA 0.944 53.633 53.050 -0.602 0.000 0.887 257 N CB -0.232 37.823 38.487 -0.720 0.000 0.974 257 N HN 0.523 nan 8.380 nan 0.000 0.437 258 A N 1.761 124.368 122.820 -0.354 0.000 1.930 258 A HA -0.113 4.214 4.320 0.012 0.000 0.217 258 A C 2.000 179.397 177.584 -0.311 0.000 1.175 258 A CA 1.156 52.819 52.037 -0.624 0.000 0.627 258 A CB -0.322 17.967 19.000 -1.185 0.000 0.815 258 A HN 0.193 nan 8.150 nan 0.000 0.443 259 N N 0.054 118.625 118.700 -0.215 0.000 2.223 259 N HA -0.107 4.640 4.740 0.012 0.000 0.185 259 N C 1.562 177.013 175.510 -0.099 0.000 1.016 259 N CA 1.383 54.386 53.050 -0.079 0.000 0.863 259 N CB -0.268 38.196 38.487 -0.038 0.000 0.983 259 N HN 0.578 nan 8.380 nan 0.000 0.429 260 K N 0.540 120.818 120.400 -0.204 0.000 2.103 260 K HA 0.104 4.431 4.320 0.012 0.000 0.204 260 K C 2.018 178.603 176.600 -0.025 0.000 1.052 260 K CA 0.935 57.130 56.287 -0.153 0.000 0.945 260 K CB -0.019 32.305 32.500 -0.294 0.000 0.722 260 K HN 0.089 nan 8.250 nan 0.000 0.443 261 A N 1.352 124.178 122.820 0.010 0.000 1.930 261 A HA -0.113 4.214 4.320 0.012 0.000 0.217 261 A C 2.085 179.769 177.584 0.167 0.000 1.175 261 A CA 1.165 53.293 52.037 0.152 0.000 0.627 261 A CB -0.563 18.618 19.000 0.301 0.000 0.815 261 A HN 0.140 nan 8.150 nan 0.000 0.443 262 L N -1.173 120.126 121.223 0.126 0.000 2.046 262 L HA -0.189 4.158 4.340 0.012 0.000 0.208 262 L C 2.854 179.801 176.870 0.128 0.000 1.077 262 L CA 1.475 56.402 54.840 0.145 0.000 0.747 262 L CB -0.412 41.695 42.059 0.079 0.000 0.896 262 L HN 0.413 nan 8.230 nan 0.000 0.432 263 M N -0.740 118.908 119.600 0.081 0.000 2.229 263 M HA -0.195 4.292 4.480 0.012 0.000 0.264 263 M C 1.828 178.155 176.300 0.046 0.000 1.063 263 M CA 1.721 57.059 55.300 0.064 0.000 1.114 263 M CB -0.615 32.015 32.600 0.051 0.000 1.387 263 M HN 0.326 nan 8.290 nan 0.000 0.420 264 N N 0.495 119.227 118.700 0.054 0.000 2.166 264 N HA -0.122 4.625 4.740 0.012 0.000 0.186 264 N C 1.371 176.872 175.510 -0.015 0.000 1.019 264 N CA 0.951 54.029 53.050 0.045 0.000 0.856 264 N CB -0.089 38.447 38.487 0.083 0.000 0.993 264 N HN 0.306 nan 8.380 nan 0.000 0.426 265 L N -0.607 120.588 121.223 -0.046 0.000 2.599 265 L HA 0.178 4.525 4.340 0.012 0.000 0.230 265 L C 1.110 177.832 176.870 -0.248 0.000 1.141 265 L CA 0.055 54.821 54.840 -0.124 0.000 0.877 265 L CB 0.015 41.951 42.059 -0.206 0.000 1.009 265 L HN 0.248 nan 8.230 nan 0.000 0.447 266 G N -1.172 107.517 108.800 -0.185 0.000 2.132 266 G HA2 -0.284 3.683 3.960 0.012 0.000 0.228 266 G HA3 -0.284 3.683 3.960 0.012 0.000 0.228 266 G C -0.263 174.486 174.900 -0.252 0.000 1.000 266 G CA -0.459 44.514 45.100 -0.213 0.000 0.693 266 G HN 0.194 nan 8.290 nan 0.000 0.515 267 Y N 0.749 121.096 120.300 0.080 0.000 2.457 267 Y HA 0.557 5.113 4.550 0.011 0.000 0.333 267 Y C 0.899 176.873 175.900 0.123 0.000 1.119 267 Y CA -1.543 56.629 58.100 0.120 0.000 1.143 267 Y CB 0.794 39.305 38.460 0.085 0.000 1.230 267 Y HN 0.128 nan 8.280 nan 0.000 0.469 268 E N 3.008 123.418 120.200 0.349 0.000 2.413 268 E HA 0.088 4.445 4.350 0.012 0.000 0.263 268 E C -2.403 174.326 176.600 0.215 0.000 1.015 268 E CA -1.483 55.048 56.400 0.219 0.000 0.916 268 E CB 0.006 29.806 29.700 0.167 0.000 0.947 268 E HN 0.310 nan 8.360 nan 0.000 0.440 269 P HA -0.033 nan 4.420 nan 0.000 0.268 269 P C 0.225 177.578 177.300 0.089 0.000 1.205 269 P CA 0.034 63.200 63.100 0.110 0.000 0.771 269 P CB 0.519 32.267 31.700 0.079 0.000 0.858 270 L N 2.911 124.173 121.223 0.065 0.000 2.388 270 L HA 0.356 4.703 4.340 0.012 0.000 0.209 270 L C 0.296 177.022 176.870 -0.241 0.000 1.061 270 L CA 0.733 55.508 54.840 -0.108 0.000 0.834 270 L CB -0.196 41.757 42.059 -0.177 0.000 1.029 270 L HN 0.132 nan 8.230 nan 0.000 0.473 271 F N 2.861 122.751 119.950 -0.099 0.000 2.472 271 F HA 0.338 4.870 4.527 0.007 0.000 0.364 271 F C -1.582 174.193 175.800 -0.043 0.000 1.090 271 F CA -2.180 55.758 58.000 -0.103 0.000 1.188 271 F CB -0.260 38.651 39.000 -0.147 0.000 1.105 271 F HN 0.035 nan 8.300 nan 0.000 0.536 272 P HA 0.094 nan 4.420 nan 0.000 0.273 272 P C 0.173 177.534 177.300 0.102 0.000 1.250 272 P CA -0.164 62.981 63.100 0.075 0.000 0.793 272 P CB 0.839 32.563 31.700 0.040 0.000 1.011 273 A N 1.405 124.271 122.820 0.077 0.000 1.908 273 A HA -0.212 4.115 4.320 0.012 0.000 0.218 273 A C 1.931 179.561 177.584 0.077 0.000 1.181 273 A CA 1.853 53.937 52.037 0.078 0.000 0.627 273 A CB -1.266 17.770 19.000 0.060 0.000 0.818 273 A HN 0.720 nan 8.150 nan 0.000 0.445 274 E N -0.233 120.008 120.200 0.067 0.000 2.268 274 E HA -0.160 4.197 4.350 0.012 0.000 0.195 274 E C 1.775 178.421 176.600 0.077 0.000 0.995 274 E CA 1.343 57.780 56.400 0.062 0.000 0.836 274 E CB -0.436 29.294 29.700 0.050 0.000 0.763 274 E HN 0.709 nan 8.360 nan 0.000 0.491 275 M N 0.108 119.769 119.600 0.103 0.000 2.501 275 M HA 0.173 4.660 4.480 0.012 0.000 0.261 275 M C 1.808 178.176 176.300 0.113 0.000 1.129 275 M CA 1.021 56.398 55.300 0.128 0.000 1.126 275 M CB 0.397 33.118 32.600 0.202 0.000 1.359 275 M HN 0.178 nan 8.290 nan 0.000 0.471 276 A N -0.273 122.617 122.820 0.116 0.000 2.430 276 A HA 0.120 4.447 4.320 0.012 0.000 0.243 276 A C 0.453 178.105 177.584 0.113 0.000 1.254 276 A CA -0.257 51.855 52.037 0.126 0.000 0.914 276 A CB -0.241 18.853 19.000 0.157 0.000 0.998 276 A HN 0.377 nan 8.150 nan 0.000 0.515 277 E N 1.393 121.643 120.200 0.083 0.000 1.985 277 E HA 0.297 4.654 4.350 0.012 0.000 0.268 277 E C -0.903 175.726 176.600 0.048 0.000 1.219 277 E CA -0.159 56.273 56.400 0.054 0.000 0.942 277 E CB 0.238 29.967 29.700 0.048 0.000 1.045 277 E HN 0.213 nan 8.360 nan 0.000 0.413 278 V N 5.049 124.972 119.914 0.016 0.000 2.607 278 V HA 0.007 4.134 4.120 0.012 0.000 0.289 278 V C 0.898 176.999 176.094 0.012 0.000 1.053 278 V CA -0.686 61.637 62.300 0.039 0.000 0.996 278 V CB 1.278 33.104 31.823 0.006 0.000 0.995 278 V HN 0.713 nan 8.190 nan 0.000 0.476 279 N N 6.490 125.216 118.700 0.043 0.000 2.374 279 N HA -0.016 4.731 4.740 0.012 0.000 0.269 279 N C -1.353 174.138 175.510 -0.031 0.000 1.310 279 N CA -0.986 52.076 53.050 0.020 0.000 0.877 279 N CB 1.169 39.690 38.487 0.056 0.000 1.096 279 N HN 0.411 nan 8.380 nan 0.000 0.484 280 P HA -0.187 nan 4.420 nan 0.000 0.218 280 P C 0.805 178.060 177.300 -0.075 0.000 1.146 280 P CA 1.133 64.202 63.100 -0.052 0.000 0.813 280 P CB 0.050 31.730 31.700 -0.034 0.000 0.778 281 A N -0.205 122.564 122.820 -0.085 0.000 1.969 281 A HA -0.126 4.201 4.320 0.012 0.000 0.218 281 A C 2.178 179.651 177.584 -0.185 0.000 1.169 281 A CA 1.130 53.092 52.037 -0.125 0.000 0.635 281 A CB -1.091 17.831 19.000 -0.129 0.000 0.810 281 A HN 0.048 nan 8.150 nan 0.000 0.445 282 I N -0.175 120.269 120.570 -0.210 0.000 2.286 282 I HA -0.164 4.013 4.170 0.012 0.000 0.245 282 I C 2.379 178.369 176.117 -0.212 0.000 1.104 282 I CA 1.042 62.149 61.300 -0.322 0.000 1.397 282 I CB -1.411 36.327 38.000 -0.437 0.000 1.072 282 I HN 0.280 nan 8.210 nan 0.000 0.417 283 L N 0.805 121.948 121.223 -0.133 0.000 2.093 283 L HA -0.135 4.212 4.340 0.012 0.000 0.208 283 L C 2.763 179.599 176.870 -0.056 0.000 1.085 283 L CA 1.254 56.050 54.840 -0.073 0.000 0.755 283 L CB -0.682 41.323 42.059 -0.091 0.000 0.904 283 L HN 0.169 nan 8.230 nan 0.000 0.435 284 A N -0.048 122.725 122.820 -0.079 0.000 1.969 284 A HA -0.069 4.258 4.320 0.012 0.000 0.218 284 A C 2.507 180.042 177.584 -0.081 0.000 1.169 284 A CA 1.449 53.444 52.037 -0.070 0.000 0.635 284 A CB -0.537 18.419 19.000 -0.075 0.000 0.810 284 A HN 0.379 nan 8.150 nan 0.000 0.445 285 A N -0.880 121.871 122.820 -0.115 0.000 1.969 285 A HA 0.076 4.403 4.320 0.012 0.000 0.218 285 A C 2.048 179.581 177.584 -0.085 0.000 1.169 285 A CA 1.523 53.485 52.037 -0.125 0.000 0.635 285 A CB -0.397 18.488 19.000 -0.193 0.000 0.810 285 A HN 0.466 nan 8.150 nan 0.000 0.445 286 L N -1.066 120.127 121.223 -0.050 0.000 2.095 286 L HA 0.126 4.473 4.340 0.012 0.000 0.204 286 L C 1.227 178.098 176.870 0.001 0.000 1.080 286 L CA 1.923 56.769 54.840 0.010 0.000 0.759 286 L CB 0.035 42.158 42.059 0.107 0.000 0.914 286 L HN 0.259 nan 8.230 nan 0.000 0.439 287 S N -0.016 115.681 115.700 -0.004 0.000 2.542 287 S HA 0.516 4.993 4.470 0.012 0.000 0.245 287 S C -2.360 172.225 174.600 -0.025 0.000 1.325 287 S CA -1.403 56.791 58.200 -0.008 0.000 1.176 287 S CB 0.224 63.432 63.200 0.013 0.000 1.045 287 S HN 0.001 nan 8.310 nan 0.000 0.481 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 288 P CB 0.000 31.671 31.700 -0.048 0.000 0.726