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 1jn0_1_B DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRCW HGDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVXGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP QLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADQELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQ 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.529 176.600 -0.119 0.000 0.988 0 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 0 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 1 L N 2.807 123.942 121.223 -0.146 0.000 2.319 1 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 1 L C -1.174 175.609 176.870 -0.145 0.000 1.005 1 L CA -0.227 54.523 54.840 -0.149 0.000 0.828 1 L CB 1.325 43.287 42.059 -0.161 0.000 1.227 1 L HN 0.014 nan 8.230 nan 0.000 0.415 2 K N 4.392 124.723 120.400 -0.115 0.000 2.361 2 K HA 0.264 4.584 4.320 -0.000 0.000 0.283 2 K C -0.874 175.646 176.600 -0.133 0.000 1.078 2 K CA -0.035 56.193 56.287 -0.100 0.000 1.041 2 K CB 0.367 32.827 32.500 -0.067 0.000 0.932 2 K HN 0.489 nan 8.250 nan 0.000 0.462 3 V N 2.444 122.276 119.914 -0.136 0.000 2.483 3 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 3 V C -0.119 175.879 176.094 -0.161 0.000 1.035 3 V CA -0.846 61.358 62.300 -0.160 0.000 0.896 3 V CB 1.595 33.346 31.823 -0.121 0.000 0.986 3 V HN 0.798 nan 8.190 nan 0.000 0.447 4 A N 5.479 128.112 122.820 -0.312 0.000 2.356 4 A HA 0.828 5.148 4.320 -0.000 0.000 0.310 4 A C -0.788 176.595 177.584 -0.335 0.000 1.075 4 A CA -0.553 51.242 52.037 -0.402 0.000 0.746 4 A CB 0.884 19.295 19.000 -0.981 0.000 1.221 4 A HN 0.762 nan 8.150 nan 0.000 0.443 5 I N 2.463 122.971 120.570 -0.103 0.000 2.297 5 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 5 I C -0.035 176.127 176.117 0.074 0.000 1.033 5 I CA -0.393 60.911 61.300 0.006 0.000 1.253 5 I CB 1.064 39.203 38.000 0.232 0.000 1.396 5 I HN 0.679 nan 8.210 nan 0.000 0.476 6 N N 5.116 123.842 118.700 0.043 0.000 2.457 6 N HA 0.555 5.295 4.740 -0.000 0.000 0.250 6 N C -0.214 175.442 175.510 0.244 0.000 0.982 6 N CA 0.123 53.299 53.050 0.210 0.000 0.941 6 N CB 1.042 39.672 38.487 0.238 0.000 1.120 6 N HN 0.838 nan 8.380 nan 0.000 0.505 7 G N 2.958 111.927 108.800 0.281 0.000 3.035 7 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.674 7 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.674 7 G C -0.789 174.306 174.900 0.326 0.000 1.159 7 G CA -0.828 44.432 45.100 0.266 0.000 1.098 7 G HN 0.489 nan 8.290 nan 0.000 0.473 8 F N 3.585 123.614 119.950 0.133 0.000 2.894 8 F HA 0.522 5.049 4.527 -0.000 0.000 0.310 8 F C 1.210 177.080 175.800 0.116 0.000 1.204 8 F CA -0.112 57.967 58.000 0.131 0.000 1.290 8 F CB -0.064 39.016 39.000 0.133 0.000 1.317 8 F HN 0.606 nan 8.300 nan 0.000 0.545 9 G N 0.820 109.659 108.800 0.065 0.000 2.829 9 G HA2 0.130 4.090 3.960 -0.000 0.000 0.173 9 G HA3 0.130 4.090 3.960 -0.000 0.000 0.173 9 G C 1.157 176.021 174.900 -0.060 0.000 1.476 9 G CA -0.294 44.809 45.100 0.006 0.000 1.072 9 G HN 0.088 nan 8.290 nan 0.000 0.577 10 R N -0.509 119.988 120.500 -0.006 0.000 2.080 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 10 R C 2.420 178.733 176.300 0.022 0.000 1.137 10 R CA 1.002 57.104 56.100 0.003 0.000 0.943 10 R CB -1.041 29.280 30.300 0.035 0.000 0.846 10 R HN 0.420 nan 8.270 nan 0.000 0.431 11 I N -0.278 120.326 120.570 0.056 0.000 2.406 11 I HA -0.042 4.128 4.170 -0.000 0.000 0.249 11 I C 2.368 178.563 176.117 0.130 0.000 1.122 11 I CA 1.204 62.572 61.300 0.113 0.000 1.431 11 I CB -1.871 36.210 38.000 0.134 0.000 1.087 11 I HN 0.187 nan 8.210 nan 0.000 0.424 12 G N 1.581 110.436 108.800 0.091 0.000 2.491 12 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 12 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 12 G C 1.882 176.828 174.900 0.077 0.000 1.180 12 G CA 0.485 45.678 45.100 0.156 0.000 0.774 12 G HN 0.320 nan 8.290 nan 0.000 0.562 13 R N 0.073 120.397 120.500 -0.293 0.000 2.090 13 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 13 R C 2.382 178.613 176.300 -0.114 0.000 1.110 13 R CA 0.871 56.688 56.100 -0.471 0.000 0.973 13 R CB -0.453 29.475 30.300 -0.619 0.000 0.869 13 R HN 0.336 nan 8.270 nan 0.000 0.440 14 N N 0.670 119.371 118.700 0.002 0.000 2.084 14 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 14 N C 1.717 177.259 175.510 0.053 0.000 1.030 14 N CA 1.243 54.349 53.050 0.093 0.000 0.849 14 N CB -0.224 38.358 38.487 0.159 0.000 1.012 14 N HN 0.060 nan 8.380 nan 0.000 0.423 15 F N 2.370 122.315 119.950 -0.008 0.000 2.065 15 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 15 F C 2.341 178.223 175.800 0.137 0.000 1.112 15 F CA 1.160 59.177 58.000 0.027 0.000 1.212 15 F CB -0.795 38.254 39.000 0.082 0.000 0.975 15 F HN -0.027 nan 8.300 nan 0.000 0.476 16 L N 1.102 122.414 121.223 0.148 0.000 2.013 16 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 16 L C 2.466 179.232 176.870 -0.174 0.000 1.073 16 L CA 2.047 56.929 54.840 0.070 0.000 0.753 16 L CB -0.786 41.467 42.059 0.324 0.000 0.890 16 L HN 0.163 nan 8.230 nan 0.000 0.432 17 R N -1.959 118.438 120.500 -0.173 0.000 2.148 17 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 17 R C 2.347 178.601 176.300 -0.077 0.000 1.088 17 R CA 1.140 57.093 56.100 -0.245 0.000 0.985 17 R CB -0.756 29.330 30.300 -0.356 0.000 0.880 17 R HN 0.444 nan 8.270 nan 0.000 0.451 18 C N 0.482 119.623 119.300 -0.264 0.000 2.446 18 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 18 C C 2.526 177.406 174.990 -0.182 0.000 1.275 18 C CA 0.398 59.127 59.018 -0.480 0.000 1.727 18 C CB -0.815 26.511 27.740 -0.690 0.000 2.010 18 C HN 0.760 nan 8.230 nan 0.000 0.486 19 W N 0.527 121.596 121.300 -0.385 0.000 2.640 19 W HA 0.029 4.689 4.660 -0.000 0.000 0.268 19 W C 2.028 178.470 176.519 -0.128 0.000 1.263 19 W CA 0.976 58.146 57.345 -0.292 0.000 1.344 19 W CB -1.376 27.834 29.460 -0.416 0.000 1.093 19 W HN 0.499 nan 8.180 nan 0.000 0.603 20 H N 2.106 120.767 119.070 -0.681 0.000 2.272 20 H HA -0.163 4.393 4.556 -0.000 0.000 0.289 20 H C 1.553 176.722 175.328 -0.266 0.000 1.100 20 H CA 2.705 58.342 56.048 -0.686 0.000 1.209 20 H CB -0.897 28.710 29.762 -0.257 0.000 1.348 20 H HN 0.066 nan 8.280 nan 0.000 0.481 21 G N -0.377 108.376 108.800 -0.078 0.000 2.778 21 G HA2 0.067 4.027 3.960 -0.000 0.000 0.287 21 G HA3 0.067 4.027 3.960 -0.000 0.000 0.287 21 G C 0.029 174.924 174.900 -0.008 0.000 0.747 21 G CA 0.400 45.480 45.100 -0.034 0.000 1.961 21 G HN 0.574 nan 8.290 nan 0.000 0.539 22 D N 0.778 121.205 120.400 0.046 0.000 2.615 22 D HA 0.037 4.677 4.640 -0.000 0.000 0.259 22 D C 1.380 177.707 176.300 0.045 0.000 0.999 22 D CA 0.571 54.590 54.000 0.031 0.000 0.938 22 D CB 0.712 41.523 40.800 0.017 0.000 1.121 22 D HN 0.224 nan 8.370 nan 0.000 0.487 23 S N 0.464 116.191 115.700 0.045 0.000 2.593 23 S HA 0.349 4.819 4.470 -0.000 0.000 0.178 23 S C -2.163 172.438 174.600 0.002 0.000 1.114 23 S CA -0.887 57.335 58.200 0.036 0.000 1.199 23 S CB 1.232 64.438 63.200 0.012 0.000 1.564 23 S HN 0.087 nan 8.310 nan 0.000 0.407 24 P HA 0.230 nan 4.420 nan 0.000 0.286 24 P C 0.080 177.242 177.300 -0.230 0.000 1.394 24 P CA 0.070 63.081 63.100 -0.149 0.000 0.763 24 P CB 0.258 31.796 31.700 -0.271 0.000 1.632 25 L N -2.184 118.777 121.223 -0.437 0.000 2.664 25 L HA 0.635 4.975 4.340 -0.000 0.000 0.253 25 L C -0.181 176.373 176.870 -0.526 0.000 1.293 25 L CA -0.360 54.239 54.840 -0.400 0.000 1.280 25 L CB -0.442 41.383 42.059 -0.390 0.000 1.993 25 L HN 0.037 nan 8.230 nan 0.000 0.577 26 D N -0.598 119.562 120.400 -0.400 0.000 2.386 26 D HA 0.345 4.985 4.640 -0.000 0.000 0.247 26 D C -1.480 174.775 176.300 -0.075 0.000 1.336 26 D CA -0.285 53.583 54.000 -0.220 0.000 0.976 26 D CB 1.252 42.020 40.800 -0.054 0.000 1.257 26 D HN 0.219 nan 8.370 nan 0.000 0.570 27 V N 4.421 124.397 119.914 0.104 0.000 2.403 27 V HA 0.086 4.206 4.120 -0.000 0.000 0.265 27 V C 1.699 177.932 176.094 0.232 0.000 1.034 27 V CA 0.092 62.549 62.300 0.261 0.000 1.036 27 V CB 0.670 32.858 31.823 0.609 0.000 1.032 27 V HN 0.580 nan 8.190 nan 0.000 0.478 28 V N 3.579 123.562 119.914 0.114 0.000 3.661 28 V HA 0.371 4.491 4.120 -0.000 0.000 0.271 28 V C 0.353 176.503 176.094 0.094 0.000 1.315 28 V CA 0.231 62.591 62.300 0.100 0.000 1.072 28 V CB 0.653 32.516 31.823 0.066 0.000 0.830 28 V HN 0.470 nan 8.190 nan 0.000 0.443 29 V N -0.010 119.955 119.914 0.084 0.000 3.159 29 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 29 V C -0.897 175.247 176.094 0.083 0.000 1.190 29 V CA -0.730 61.637 62.300 0.111 0.000 1.037 29 V CB 2.373 34.336 31.823 0.233 0.000 1.060 29 V HN 0.190 nan 8.190 nan 0.000 0.437 30 I N 1.919 122.536 120.570 0.079 0.000 2.586 30 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 30 I C -1.098 175.072 176.117 0.089 0.000 1.147 30 I CA -0.369 60.936 61.300 0.009 0.000 1.047 30 I CB 2.196 40.017 38.000 -0.299 0.000 1.244 30 I HN 0.697 nan 8.210 nan 0.000 0.429 31 N N 4.559 123.378 118.700 0.198 0.000 2.589 31 N HA 0.164 4.904 4.740 -0.000 0.000 0.232 31 N C -1.171 174.450 175.510 0.184 0.000 1.015 31 N CA -0.180 53.001 53.050 0.219 0.000 0.931 31 N CB 0.575 39.268 38.487 0.345 0.000 1.150 31 N HN 0.408 nan 8.380 nan 0.000 0.512 32 D N 2.011 122.485 120.400 0.123 0.000 2.460 32 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 32 D C 1.134 177.517 176.300 0.140 0.000 1.079 32 D CA -0.362 53.737 54.000 0.165 0.000 0.864 32 D CB 0.852 41.738 40.800 0.142 0.000 1.048 32 D HN 0.594 nan 8.370 nan 0.000 0.523 33 T N 0.598 115.241 114.554 0.148 0.000 2.755 33 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 33 T C 1.351 176.111 174.700 0.100 0.000 1.041 33 T CA 0.980 63.149 62.100 0.115 0.000 1.147 33 T CB -0.666 68.270 68.868 0.113 0.000 0.847 33 T HN 0.375 nan 8.240 nan 0.000 0.478 37 V N 1.314 121.258 119.914 0.051 0.000 2.287 37 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 37 V C 3.082 179.222 176.094 0.075 0.000 1.053 37 V CA 2.586 64.914 62.300 0.046 0.000 1.027 37 V CB -0.663 31.180 31.823 0.033 0.000 0.646 37 V HN 0.835 nan 8.190 nan 0.000 0.447 38 K N 1.140 121.586 120.400 0.076 0.000 1.978 38 K HA -0.312 4.008 4.320 -0.000 0.000 0.214 38 K C 2.121 178.809 176.600 0.146 0.000 1.049 38 K CA 2.236 58.578 56.287 0.091 0.000 0.939 38 K CB -1.053 31.482 32.500 0.057 0.000 0.721 38 K HN 0.517 nan 8.250 nan 0.000 0.441 39 Q N 0.884 120.769 119.800 0.143 0.000 2.112 39 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 39 Q C 2.163 178.322 176.000 0.265 0.000 0.987 39 Q CA 2.079 57.999 55.803 0.196 0.000 0.858 39 Q CB -0.224 28.610 28.738 0.161 0.000 0.905 39 Q HN 0.483 nan 8.270 nan 0.000 0.420 40 A N 0.258 123.225 122.820 0.244 0.000 1.865 40 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 40 A C 2.220 180.022 177.584 0.363 0.000 1.191 40 A CA 2.199 54.435 52.037 0.332 0.000 0.623 40 A CB -0.923 18.130 19.000 0.089 0.000 0.826 40 A HN 0.607 nan 8.150 nan 0.000 0.444 41 S N -1.087 114.752 115.700 0.232 0.000 2.387 41 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 41 S C 1.868 176.590 174.600 0.204 0.000 1.026 41 S CA 1.428 59.746 58.200 0.196 0.000 0.972 41 S CB -0.729 62.544 63.200 0.123 0.000 0.814 41 S HN 0.759 nan 8.310 nan 0.000 0.477 42 H N 1.968 121.135 119.070 0.162 0.000 2.293 42 H HA 0.167 4.723 4.556 -0.000 0.000 0.300 42 H C 1.764 177.229 175.328 0.228 0.000 1.082 42 H CA 1.725 57.902 56.048 0.215 0.000 1.308 42 H CB -0.486 29.405 29.762 0.216 0.000 1.375 42 H HN 0.304 nan 8.280 nan 0.000 0.495 43 L N -0.097 121.248 121.223 0.204 0.000 2.376 43 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 43 L C 1.977 178.865 176.870 0.029 0.000 1.133 43 L CA 0.329 55.229 54.840 0.099 0.000 0.816 43 L CB -0.134 42.012 42.059 0.144 0.000 0.933 43 L HN 0.324 nan 8.230 nan 0.000 0.449 44 L N -0.848 120.432 121.223 0.095 0.000 2.249 44 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 44 L C 2.284 179.193 176.870 0.064 0.000 1.090 44 L CA 1.584 56.479 54.840 0.092 0.000 0.802 44 L CB -0.434 41.816 42.059 0.319 0.000 0.947 44 L HN -0.060 nan 8.230 nan 0.000 0.453 45 K N -0.820 119.530 120.400 -0.083 0.000 2.186 45 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 45 K C -0.452 175.798 176.600 -0.582 0.000 1.052 45 K CA 0.621 56.697 56.287 -0.352 0.000 0.965 45 K CB 0.050 32.139 32.500 -0.684 0.000 0.746 45 K HN 0.255 nan 8.250 nan 0.000 0.457 46 Y N 0.327 120.559 120.300 -0.113 0.000 2.364 46 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 46 Y C -0.430 175.405 175.900 -0.108 0.000 0.975 46 Y CA -1.517 56.497 58.100 -0.143 0.000 1.089 46 Y CB 1.614 39.900 38.460 -0.290 0.000 1.192 46 Y HN -0.128 nan 8.280 nan 0.000 0.454 47 D N 1.160 121.601 120.400 0.067 0.000 2.602 47 D HA 0.165 4.805 4.640 -0.000 0.000 0.245 47 D C -0.056 176.252 176.300 0.013 0.000 1.325 47 D CA -0.078 53.929 54.000 0.012 0.000 0.952 47 D CB 1.827 42.601 40.800 -0.043 0.000 1.317 47 D HN 0.561 nan 8.370 nan 0.000 0.577 48 S N 2.360 118.071 115.700 0.020 0.000 2.465 48 S HA -0.074 4.396 4.470 -0.000 0.000 0.241 48 S C 1.765 176.361 174.600 -0.007 0.000 1.000 48 S CA 0.737 58.946 58.200 0.014 0.000 0.964 48 S CB 0.365 63.582 63.200 0.028 0.000 0.763 48 S HN 0.611 nan 8.310 nan 0.000 0.512 49 I N -0.951 119.607 120.570 -0.020 0.000 3.565 49 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 49 I C 1.444 177.511 176.117 -0.084 0.000 1.193 49 I CA 0.264 61.538 61.300 -0.045 0.000 1.402 49 I CB 0.123 38.103 38.000 -0.032 0.000 1.284 49 I HN 0.181 nan 8.210 nan 0.000 0.454 50 L N 0.823 121.991 121.223 -0.091 0.000 2.375 50 L HA 0.343 4.683 4.340 -0.000 0.000 0.215 50 L C 0.935 177.713 176.870 -0.152 0.000 1.108 50 L CA 0.975 55.719 54.840 -0.161 0.000 0.830 50 L CB -0.721 41.245 42.059 -0.155 0.000 0.959 50 L HN 0.354 nan 8.230 nan 0.000 0.457 51 G N -1.272 107.479 108.800 -0.083 0.000 2.707 51 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 51 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 51 G C -0.180 174.711 174.900 -0.015 0.000 1.315 51 G CA -0.471 44.601 45.100 -0.047 0.000 0.832 51 G HN 0.016 nan 8.290 nan 0.000 0.573 52 T N 1.775 116.348 114.554 0.032 0.000 2.902 52 T HA 0.317 4.667 4.350 -0.000 0.000 0.301 52 T C 0.487 175.210 174.700 0.040 0.000 1.012 52 T CA 0.231 62.352 62.100 0.034 0.000 1.151 52 T CB 0.375 69.292 68.868 0.081 0.000 0.946 52 T HN 0.770 nan 8.240 nan 0.000 0.542 53 F N 4.024 123.852 119.950 -0.205 0.000 2.571 53 F HA 0.102 4.629 4.527 -0.000 0.000 0.384 53 F C 0.725 176.421 175.800 -0.174 0.000 1.058 53 F CA -1.876 56.010 58.000 -0.192 0.000 1.200 53 F CB -0.121 38.743 39.000 -0.227 0.000 1.077 53 F HN 0.501 nan 8.300 nan 0.000 0.558 54 D N 5.160 125.720 120.400 0.268 0.000 2.600 54 D HA 0.450 5.090 4.640 -0.000 0.000 0.226 54 D C -0.884 175.248 176.300 -0.279 0.000 1.119 54 D CA 0.294 54.285 54.000 -0.014 0.000 1.051 54 D CB -0.528 40.305 40.800 0.055 0.000 1.106 54 D HN 0.670 nan 8.370 nan 0.000 0.491 55 A N 2.330 124.806 122.820 -0.573 0.000 2.594 55 A HA 0.257 4.577 4.320 -0.000 0.000 0.296 55 A C -0.719 176.543 177.584 -0.536 0.000 1.056 55 A CA -0.865 50.742 52.037 -0.716 0.000 0.693 55 A CB 1.042 19.133 19.000 -1.515 0.000 1.278 55 A HN 0.190 nan 8.150 nan 0.000 0.408 56 D N 2.066 122.259 120.400 -0.346 0.000 2.541 56 D HA 0.256 4.896 4.640 -0.000 0.000 0.231 56 D C -0.294 175.869 176.300 -0.228 0.000 1.163 56 D CA 0.576 54.439 54.000 -0.227 0.000 1.077 56 D CB 0.130 40.846 40.800 -0.141 0.000 1.110 56 D HN 0.230 nan 8.370 nan 0.000 0.499 57 V N 4.170 123.927 119.914 -0.262 0.000 2.372 57 V HA 0.159 4.279 4.120 -0.000 0.000 0.261 57 V C 0.712 176.756 176.094 -0.083 0.000 1.055 57 V CA -0.126 62.065 62.300 -0.181 0.000 0.930 57 V CB 0.820 32.533 31.823 -0.183 0.000 1.031 57 V HN 0.196 nan 8.190 nan 0.000 0.479 58 K N 2.593 122.965 120.400 -0.047 0.000 2.208 58 K HA 0.752 5.072 4.320 -0.000 0.000 0.240 58 K C -0.147 176.460 176.600 0.011 0.000 1.088 58 K CA -0.866 55.415 56.287 -0.010 0.000 0.902 58 K CB 1.476 33.967 32.500 -0.015 0.000 1.355 58 K HN 0.489 nan 8.250 nan 0.000 0.526 59 T N -1.274 113.291 114.554 0.019 0.000 2.735 59 T HA 0.282 4.632 4.350 -0.000 0.000 0.262 59 T C 1.008 175.717 174.700 0.016 0.000 0.955 59 T CA -0.268 61.846 62.100 0.024 0.000 1.022 59 T CB 1.217 70.105 68.868 0.033 0.000 1.455 59 T HN 0.725 nan 8.240 nan 0.000 0.583 60 G N -0.482 108.328 108.800 0.015 0.000 2.441 60 G HA2 0.124 4.084 3.960 -0.000 0.000 0.212 60 G HA3 0.124 4.084 3.960 -0.000 0.000 0.212 60 G C 0.223 175.133 174.900 0.016 0.000 1.164 60 G CA 0.481 45.590 45.100 0.015 0.000 0.811 60 G HN 0.667 nan 8.290 nan 0.000 0.535 61 D N -0.757 119.653 120.400 0.016 0.000 3.404 61 D HA 0.337 4.977 4.640 -0.000 0.000 0.329 61 D C -0.509 175.800 176.300 0.015 0.000 1.421 61 D CA 0.231 54.241 54.000 0.016 0.000 0.742 61 D CB 0.138 40.946 40.800 0.014 0.000 1.290 61 D HN 0.344 nan 8.370 nan 0.000 0.600 62 S N -1.170 114.538 115.700 0.014 0.000 2.744 62 S HA 0.608 5.078 4.470 -0.000 0.000 0.284 62 S C -0.562 174.043 174.600 0.008 0.000 0.979 62 S CA -0.714 57.491 58.200 0.008 0.000 0.870 62 S CB 0.271 63.480 63.200 0.015 0.000 1.094 62 S HN 0.370 nan 8.310 nan 0.000 0.458 63 A N 0.975 123.794 122.820 -0.002 0.000 2.280 63 A HA 0.881 5.201 4.320 -0.000 0.000 0.268 63 A C 0.056 177.645 177.584 0.009 0.000 1.111 63 A CA -0.092 51.950 52.037 0.008 0.000 0.814 63 A CB -0.002 19.002 19.000 0.006 0.000 1.093 63 A HN 2.173 nan 8.150 nan 0.000 0.498 64 I N -1.629 118.943 120.570 0.003 0.000 2.611 64 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 64 I C -0.506 175.587 176.117 -0.040 0.000 1.184 64 I CA 0.033 61.329 61.300 -0.008 0.000 1.054 64 I CB 1.663 39.658 38.000 -0.008 0.000 1.257 64 I HN 0.363 nan 8.210 nan 0.000 0.435 65 S N 4.711 120.381 115.700 -0.049 0.000 2.730 65 S HA 0.719 5.189 4.470 -0.000 0.000 0.284 65 S C 0.511 175.045 174.600 -0.111 0.000 1.153 65 S CA -0.264 57.858 58.200 -0.130 0.000 0.995 65 S CB 1.584 64.703 63.200 -0.135 0.000 1.058 65 S HN 1.145 nan 8.310 nan 0.000 0.552 69 K N 0.693 121.095 120.400 0.004 0.000 2.319 69 K HA 0.530 4.850 4.320 -0.000 0.000 0.265 69 K C -0.598 176.015 176.600 0.022 0.000 1.000 69 K CA -0.043 56.257 56.287 0.022 0.000 0.943 69 K CB 1.609 34.134 32.500 0.042 0.000 0.950 69 K HN 0.048 nan 8.250 nan 0.000 0.485 70 V N 5.029 124.962 119.914 0.032 0.000 2.417 70 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 70 V C -0.158 175.964 176.094 0.046 0.000 1.024 70 V CA -0.690 61.628 62.300 0.030 0.000 0.861 70 V CB 1.182 33.021 31.823 0.026 0.000 0.985 70 V HN 0.572 nan 8.190 nan 0.000 0.436 71 I N 4.187 124.782 120.570 0.042 0.000 2.389 71 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 71 I C 0.061 176.197 176.117 0.033 0.000 0.999 71 I CA -0.977 60.354 61.300 0.052 0.000 1.129 71 I CB 1.798 39.829 38.000 0.053 0.000 1.288 71 I HN 0.464 nan 8.210 nan 0.000 0.444 72 K N 5.298 125.728 120.400 0.050 0.000 2.448 72 K HA 0.254 4.574 4.320 -0.000 0.000 0.278 72 K C -1.066 175.555 176.600 0.037 0.000 1.009 72 K CA 0.193 56.509 56.287 0.048 0.000 0.995 72 K CB 0.640 33.184 32.500 0.072 0.000 0.917 72 K HN 0.378 nan 8.250 nan 0.000 0.481 73 V N 5.318 125.244 119.914 0.020 0.000 2.448 73 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 73 V C -0.672 175.437 176.094 0.026 0.000 1.025 73 V CA -0.871 61.429 62.300 0.001 0.000 0.859 73 V CB 1.740 33.545 31.823 -0.030 0.000 0.988 73 V HN 0.573 nan 8.190 nan 0.000 0.431 74 V N 2.970 122.911 119.914 0.045 0.000 2.962 74 V HA 0.687 4.807 4.120 -0.000 0.000 0.313 74 V C -0.286 175.833 176.094 0.043 0.000 1.099 74 V CA -0.500 61.820 62.300 0.034 0.000 0.971 74 V CB 2.586 34.419 31.823 0.017 0.000 1.028 74 V HN 0.830 nan 8.190 nan 0.000 0.430 75 S N 2.251 117.966 115.700 0.024 0.000 2.672 75 S HA 0.668 5.138 4.470 -0.000 0.000 0.291 75 S C -1.476 173.136 174.600 0.021 0.000 1.145 75 S CA -0.496 57.728 58.200 0.041 0.000 1.013 75 S CB 1.089 64.317 63.200 0.046 0.000 1.017 75 S HN 0.865 nan 8.310 nan 0.000 0.487 76 D N 1.777 122.197 120.400 0.034 0.000 2.633 76 D HA 0.090 4.730 4.640 -0.000 0.000 0.198 76 D C 0.290 176.625 176.300 0.060 0.000 1.273 76 D CA -0.408 53.602 54.000 0.016 0.000 0.830 76 D CB 1.029 41.801 40.800 -0.046 0.000 1.771 76 D HN 0.449 nan 8.370 nan 0.000 0.547 77 R N 2.641 123.190 120.500 0.081 0.000 2.313 77 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 77 R C -0.110 176.282 176.300 0.152 0.000 0.958 77 R CA -0.046 56.142 56.100 0.147 0.000 1.047 77 R CB -0.440 29.940 30.300 0.132 0.000 0.955 77 R HN 0.138 nan 8.270 nan 0.000 0.481 78 N N 2.081 120.808 118.700 0.044 0.000 2.817 78 N HA 0.201 4.941 4.740 -0.000 0.000 0.234 78 N C -2.061 173.367 175.510 -0.137 0.000 1.066 78 N CA -2.264 50.771 53.050 -0.025 0.000 0.926 78 N CB 1.513 39.981 38.487 -0.032 0.000 1.176 78 N HN -0.161 nan 8.380 nan 0.000 0.506 79 P HA -0.266 nan 4.420 nan 0.000 0.222 79 P C 1.596 178.729 177.300 -0.279 0.000 1.155 79 P CA 1.448 64.335 63.100 -0.355 0.000 0.890 79 P CB 0.213 31.351 31.700 -0.936 0.000 0.790 80 V N -2.354 117.413 119.914 -0.244 0.000 2.490 80 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 80 V C 1.410 177.391 176.094 -0.189 0.000 1.061 80 V CA 2.140 64.334 62.300 -0.178 0.000 1.064 80 V CB -1.817 29.931 31.823 -0.125 0.000 0.670 80 V HN 0.129 nan 8.190 nan 0.000 0.461 81 N N 0.674 119.260 118.700 -0.189 0.000 2.501 81 N HA 0.270 5.010 4.740 -0.000 0.000 0.195 81 N C -0.013 175.324 175.510 -0.287 0.000 1.213 81 N CA -0.146 52.793 53.050 -0.184 0.000 0.864 81 N CB -0.151 38.260 38.487 -0.128 0.000 0.999 81 N HN 0.492 nan 8.380 nan 0.000 0.454 82 L N 0.786 121.727 121.223 -0.471 0.000 2.350 82 L HA 0.257 4.597 4.340 -0.000 0.000 0.275 82 L C -1.535 174.850 176.870 -0.808 0.000 1.099 82 L CA -1.883 52.435 54.840 -0.869 0.000 0.808 82 L CB 1.034 42.163 42.059 -1.549 0.000 1.149 82 L HN -0.229 nan 8.230 nan 0.000 0.442 83 P HA -0.114 nan 4.420 nan 0.000 0.242 83 P C 0.861 178.210 177.300 0.082 0.000 1.198 83 P CA 0.754 63.731 63.100 -0.205 0.000 0.756 83 P CB 0.018 31.659 31.700 -0.098 0.000 0.911 84 W N 0.306 121.617 121.300 0.020 0.000 2.277 84 W HA -0.268 4.392 4.660 -0.000 0.000 0.327 84 W C 2.492 179.019 176.519 0.013 0.000 1.284 84 W CA 0.589 57.944 57.345 0.016 0.000 1.277 84 W CB -1.629 27.846 29.460 0.025 0.000 1.141 84 W HN 0.060 nan 8.180 nan 0.000 0.482 85 G N 0.819 109.770 108.800 0.252 0.000 2.552 85 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 85 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 85 G C 1.024 175.988 174.900 0.108 0.000 1.240 85 G CA 1.723 46.909 45.100 0.142 0.000 0.796 85 G HN 0.153 nan 8.290 nan 0.000 0.568 86 D N 0.538 120.984 120.400 0.077 0.000 2.149 86 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 86 D C 2.542 178.887 176.300 0.075 0.000 1.001 86 D CA 1.170 55.205 54.000 0.058 0.000 0.849 86 D CB -0.315 40.503 40.800 0.031 0.000 0.939 86 D HN 0.349 nan 8.370 nan 0.000 0.449 87 M N -0.943 118.727 119.600 0.116 0.000 2.349 87 M HA 0.074 4.554 4.480 -0.000 0.000 0.266 87 M C 1.068 177.424 176.300 0.093 0.000 1.076 87 M CA 1.023 56.392 55.300 0.115 0.000 1.126 87 M CB 0.302 33.006 32.600 0.173 0.000 1.392 87 M HN 0.136 nan 8.290 nan 0.000 0.440 88 G N 1.949 110.813 108.800 0.107 0.000 2.255 88 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.239 88 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.239 88 G C -0.219 174.708 174.900 0.045 0.000 1.083 88 G CA -0.660 44.481 45.100 0.069 0.000 0.826 88 G HN 0.282 nan 8.290 nan 0.000 0.493 89 I N 1.063 121.674 120.570 0.068 0.000 2.598 89 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 89 I C 1.028 177.104 176.117 -0.069 0.000 1.140 89 I CA -0.047 61.224 61.300 -0.049 0.000 1.420 89 I CB 0.611 38.497 38.000 -0.191 0.000 1.387 89 I HN 0.170 nan 8.210 nan 0.000 0.553 90 D N 4.634 124.976 120.400 -0.097 0.000 2.214 90 D HA 0.027 4.667 4.640 -0.000 0.000 0.217 90 D C 0.482 176.722 176.300 -0.101 0.000 0.973 90 D CA 1.001 54.957 54.000 -0.072 0.000 0.880 90 D CB 0.321 41.074 40.800 -0.080 0.000 1.031 90 D HN 0.246 nan 8.370 nan 0.000 0.468 91 L N 0.965 122.091 121.223 -0.162 0.000 2.346 91 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 91 L C -1.177 175.499 176.870 -0.322 0.000 1.006 91 L CA -0.805 53.920 54.840 -0.191 0.000 0.817 91 L CB 2.214 44.177 42.059 -0.160 0.000 1.272 91 L HN -0.290 nan 8.230 nan 0.000 0.421 92 V N 6.342 126.040 119.914 -0.359 0.000 2.350 92 V HA 0.349 4.469 4.120 -0.000 0.000 0.285 92 V C -0.253 175.609 176.094 -0.385 0.000 1.014 92 V CA -0.497 61.486 62.300 -0.528 0.000 0.831 92 V CB 1.356 32.728 31.823 -0.751 0.000 1.000 92 V HN 0.525 nan 8.190 nan 0.000 0.433 93 I N 4.451 124.795 120.570 -0.377 0.000 2.372 93 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 93 I C 0.963 176.957 176.117 -0.205 0.000 1.137 93 I CA -0.001 61.089 61.300 -0.350 0.000 1.314 93 I CB 0.150 37.789 38.000 -0.601 0.000 1.444 93 I HN 0.490 nan 8.210 nan 0.000 0.541 94 E N 5.286 125.420 120.200 -0.110 0.000 1.842 94 E HA 0.171 4.521 4.350 -0.000 0.000 0.278 94 E C 1.044 177.701 176.600 0.096 0.000 1.171 94 E CA -0.062 56.374 56.400 0.059 0.000 1.127 94 E CB 0.158 29.961 29.700 0.171 0.000 1.100 94 E HN 0.660 nan 8.360 nan 0.000 0.456 95 G N 1.770 110.623 108.800 0.089 0.000 3.609 95 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.280 95 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.280 95 G C 1.202 176.175 174.900 0.121 0.000 1.155 95 G CA 0.363 45.520 45.100 0.094 0.000 0.876 95 G HN 0.446 nan 8.290 nan 0.000 0.535 96 T N -2.929 111.724 114.554 0.165 0.000 3.067 96 T HA 0.267 4.617 4.350 -0.000 0.000 0.261 96 T C 2.119 176.840 174.700 0.035 0.000 1.110 96 T CA 1.248 63.429 62.100 0.135 0.000 1.113 96 T CB -0.157 68.839 68.868 0.213 0.000 0.917 96 T HN 1.174 nan 8.240 nan 0.000 0.499 97 G N 0.424 109.242 108.800 0.030 0.000 2.168 97 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 97 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 97 G C 0.902 175.737 174.900 -0.107 0.000 0.977 97 G CA 0.874 45.961 45.100 -0.021 0.000 0.659 97 G HN 1.490 nan 8.290 nan 0.000 0.533 98 V N -4.493 115.272 119.914 -0.247 0.000 3.570 98 V HA 0.634 4.754 4.120 -0.000 0.000 0.257 98 V C 0.890 176.631 176.094 -0.587 0.000 1.272 98 V CA 0.449 62.459 62.300 -0.483 0.000 1.079 98 V CB -0.131 31.244 31.823 -0.747 0.000 0.829 98 V HN 0.287 nan 8.190 nan 0.000 0.454 99 F N 2.656 122.639 119.950 0.055 0.000 2.334 99 F HA 0.622 5.149 4.527 -0.000 0.000 0.343 99 F C 0.935 176.774 175.800 0.064 0.000 1.136 99 F CA -0.579 57.450 58.000 0.049 0.000 1.237 99 F CB 1.240 40.269 39.000 0.048 0.000 1.525 99 F HN 0.048 nan 8.300 nan 0.000 0.528 100 V N -2.571 117.425 119.914 0.137 0.000 3.528 100 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 100 V C 0.284 176.436 176.094 0.097 0.000 1.404 100 V CA -0.134 62.232 62.300 0.110 0.000 1.065 100 V CB -0.295 31.564 31.823 0.061 0.000 0.904 100 V HN 0.391 nan 8.190 nan 0.000 0.435 101 D N 0.100 120.564 120.400 0.106 0.000 2.272 101 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 101 D C 1.054 177.409 176.300 0.091 0.000 0.990 101 D CA -0.752 53.297 54.000 0.082 0.000 0.931 101 D CB 2.401 43.240 40.800 0.066 0.000 1.195 101 D HN -0.014 nan 8.370 nan 0.000 0.477 102 R N 0.469 121.010 120.500 0.068 0.000 2.096 102 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 102 R C 1.307 177.643 176.300 0.061 0.000 1.139 102 R CA 2.022 58.159 56.100 0.063 0.000 0.952 102 R CB -0.133 30.195 30.300 0.046 0.000 0.854 102 R HN 0.516 nan 8.270 nan 0.000 0.436 103 D N -1.114 119.320 120.400 0.056 0.000 2.095 103 D HA -0.148 4.492 4.640 -0.000 0.000 0.192 103 D C 1.748 178.082 176.300 0.056 0.000 0.990 103 D CA 1.769 55.798 54.000 0.049 0.000 0.836 103 D CB -0.571 40.258 40.800 0.048 0.000 0.979 103 D HN 0.505 nan 8.370 nan 0.000 0.447 104 G N 1.110 109.979 108.800 0.116 0.000 2.491 104 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 104 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 104 G C 1.727 176.668 174.900 0.069 0.000 1.180 104 G CA 1.816 47.043 45.100 0.211 0.000 0.774 104 G HN 0.399 nan 8.290 nan 0.000 0.562 105 A N 0.730 123.634 122.820 0.140 0.000 1.972 105 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 105 A C 2.680 180.283 177.584 0.031 0.000 1.169 105 A CA 1.997 54.105 52.037 0.119 0.000 0.635 105 A CB -0.983 18.125 19.000 0.181 0.000 0.810 105 A HN 0.655 nan 8.150 nan 0.000 0.446 106 G N -0.462 108.351 108.800 0.022 0.000 2.479 106 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 106 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 106 G C 1.522 176.404 174.900 -0.030 0.000 1.115 106 G CA 1.292 46.403 45.100 0.018 0.000 0.757 106 G HN 0.475 nan 8.290 nan 0.000 0.560 107 K N 0.188 120.496 120.400 -0.153 0.000 2.063 107 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 107 K C 2.257 178.772 176.600 -0.141 0.000 1.048 107 K CA 1.001 57.150 56.287 -0.230 0.000 0.928 107 K CB -0.366 31.848 32.500 -0.477 0.000 0.713 107 K HN 0.371 nan 8.250 nan 0.000 0.442 108 H N 0.324 119.404 119.070 0.017 0.000 2.319 108 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 108 H C 2.099 177.558 175.328 0.219 0.000 1.092 108 H CA 1.565 57.747 56.048 0.223 0.000 1.302 108 H CB -0.495 29.380 29.762 0.188 0.000 1.373 108 H HN 0.097 nan 8.280 nan 0.000 0.497 109 L N 0.896 122.258 121.223 0.233 0.000 1.997 109 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 109 L C 2.666 179.613 176.870 0.129 0.000 1.074 109 L CA 2.055 56.987 54.840 0.154 0.000 0.763 109 L CB -0.704 41.413 42.059 0.096 0.000 0.890 109 L HN 0.394 nan 8.230 nan 0.000 0.434 110 Q N -0.017 119.831 119.800 0.079 0.000 2.500 110 Q HA -0.069 4.271 4.340 -0.000 0.000 0.213 110 Q C 1.750 177.776 176.000 0.042 0.000 0.974 110 Q CA 1.084 56.914 55.803 0.045 0.000 0.918 110 Q CB -0.220 28.523 28.738 0.008 0.000 0.980 110 Q HN 0.478 nan 8.270 nan 0.000 0.505 111 A N 0.665 123.534 122.820 0.082 0.000 2.275 111 A HA 0.477 4.797 4.320 -0.000 0.000 0.212 111 A C 1.555 179.208 177.584 0.116 0.000 1.201 111 A CA 0.494 52.546 52.037 0.024 0.000 0.843 111 A CB 0.026 18.964 19.000 -0.103 0.000 0.873 111 A HN 0.620 nan 8.150 nan 0.000 0.492 112 G N -2.131 106.774 108.800 0.174 0.000 2.211 112 G HA2 0.169 4.129 3.960 -0.000 0.000 0.201 112 G HA3 0.169 4.129 3.960 -0.000 0.000 0.201 112 G C 0.434 175.464 174.900 0.217 0.000 0.997 112 G CA 0.012 45.219 45.100 0.178 0.000 0.652 112 G HN 1.441 nan 8.290 nan 0.000 0.500 113 A N 0.306 123.302 122.820 0.293 0.000 2.407 113 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 113 A C 1.234 178.873 177.584 0.092 0.000 1.082 113 A CA 1.136 53.261 52.037 0.147 0.000 0.785 113 A CB 0.454 19.486 19.000 0.054 0.000 1.020 113 A HN 0.366 nan 8.150 nan 0.000 0.489 114 K N 1.032 121.459 120.400 0.044 0.000 2.017 114 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 114 K C 0.341 176.979 176.600 0.063 0.000 1.035 114 K CA 0.941 57.268 56.287 0.067 0.000 0.947 114 K CB -0.076 32.471 32.500 0.078 0.000 0.749 114 K HN 0.646 nan 8.250 nan 0.000 0.443 115 K N 0.782 121.204 120.400 0.038 0.000 2.258 115 K HA 0.474 4.794 4.320 -0.000 0.000 0.236 115 K C -1.076 175.518 176.600 -0.010 0.000 1.008 115 K CA -0.710 55.603 56.287 0.043 0.000 0.869 115 K CB 2.452 35.000 32.500 0.080 0.000 1.171 115 K HN -0.180 nan 8.250 nan 0.000 0.447 116 V N 2.393 122.317 119.914 0.016 0.000 2.577 116 V HA 0.218 4.338 4.120 -0.000 0.000 0.303 116 V C -1.274 174.820 176.094 -0.001 0.000 1.042 116 V CA -0.895 61.402 62.300 -0.005 0.000 0.872 116 V CB 1.636 33.512 31.823 0.088 0.000 0.998 116 V HN 0.477 nan 8.190 nan 0.000 0.423 117 L N 6.917 128.103 121.223 -0.061 0.000 2.321 117 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 117 L C -0.132 176.721 176.870 -0.028 0.000 1.050 117 L CA -0.039 54.766 54.840 -0.059 0.000 0.893 117 L CB 0.361 42.334 42.059 -0.142 0.000 1.272 117 L HN 0.545 nan 8.230 nan 0.000 0.435 118 I N 4.066 124.662 120.570 0.043 0.000 2.742 118 I HA -0.056 4.114 4.170 -0.000 0.000 0.287 118 I C 0.798 176.969 176.117 0.090 0.000 1.186 118 I CA 0.424 61.772 61.300 0.081 0.000 1.417 118 I CB 0.414 38.479 38.000 0.108 0.000 1.377 118 I HN 0.584 nan 8.210 nan 0.000 0.556 119 T N 6.562 121.177 114.554 0.101 0.000 3.500 119 T HA 0.394 4.744 4.350 -0.000 0.000 0.244 119 T C 0.384 175.212 174.700 0.214 0.000 0.962 119 T CA 0.121 62.337 62.100 0.193 0.000 0.932 119 T CB -0.406 68.550 68.868 0.146 0.000 1.096 119 T HN 0.781 nan 8.240 nan 0.000 0.617 120 A N 0.848 123.775 122.820 0.178 0.000 2.806 120 A HA 0.784 5.104 4.320 -0.000 0.000 0.310 120 A C -2.780 174.875 177.584 0.119 0.000 1.169 120 A CA -1.277 50.824 52.037 0.105 0.000 0.621 120 A CB 0.136 19.157 19.000 0.034 0.000 1.412 120 A HN 0.014 nan 8.150 nan 0.000 0.576 121 P HA 0.229 nan 4.420 nan 0.000 0.327 121 P C -0.778 176.556 177.300 0.056 0.000 1.342 121 P CA 0.164 63.299 63.100 0.059 0.000 0.761 121 P CB 0.272 31.993 31.700 0.034 0.000 1.675 122 K N 0.139 120.566 120.400 0.044 0.000 2.646 122 K HA 0.444 4.764 4.320 -0.000 0.000 0.210 122 K C 0.593 177.209 176.600 0.027 0.000 1.020 122 K CA 0.078 56.384 56.287 0.033 0.000 1.040 122 K CB 0.516 33.037 32.500 0.036 0.000 1.253 122 K HN 0.756 nan 8.250 nan 0.000 0.532 123 G N 3.003 111.814 108.800 0.018 0.000 2.950 123 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 123 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 123 G C 0.027 174.933 174.900 0.011 0.000 1.310 123 G CA 0.035 45.142 45.100 0.012 0.000 0.994 123 G HN 0.526 nan 8.290 nan 0.000 0.575 124 D N 2.526 122.936 120.400 0.016 0.000 2.801 124 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 124 D C 0.610 176.924 176.300 0.024 0.000 1.273 124 D CA 0.777 54.787 54.000 0.015 0.000 0.953 124 D CB -0.433 40.377 40.800 0.017 0.000 1.134 124 D HN 0.434 nan 8.370 nan 0.000 0.449 125 I N 0.726 121.310 120.570 0.024 0.000 2.533 125 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 125 I C -2.386 173.744 176.117 0.023 0.000 1.056 125 I CA -2.245 59.079 61.300 0.040 0.000 1.057 125 I CB 2.253 40.288 38.000 0.058 0.000 1.240 125 I HN -0.389 nan 8.210 nan 0.000 0.423 126 P HA 0.066 nan 4.420 nan 0.000 0.267 126 P C -0.240 177.040 177.300 -0.033 0.000 1.209 126 P CA 0.299 63.384 63.100 -0.025 0.000 0.763 126 P CB 0.432 32.233 31.700 0.169 0.000 0.816 127 T N 2.825 117.251 114.554 -0.213 0.000 2.809 127 T HA 0.569 4.919 4.350 -0.000 0.000 0.284 127 T C -1.136 173.429 174.700 -0.224 0.000 0.992 127 T CA -0.573 61.477 62.100 -0.083 0.000 0.957 127 T CB 0.190 69.045 68.868 -0.022 0.000 0.942 127 T HN 0.061 nan 8.240 nan 0.000 0.439 128 Y N 2.205 122.512 120.300 0.013 0.000 2.468 128 Y HA 0.679 5.229 4.550 -0.000 0.000 0.342 128 Y C -0.164 175.722 175.900 -0.024 0.000 1.021 128 Y CA -1.333 56.766 58.100 -0.001 0.000 1.079 128 Y CB 2.124 40.578 38.460 -0.009 0.000 1.226 128 Y HN 0.467 nan 8.280 nan 0.000 0.460 129 V N 3.525 123.520 119.914 0.134 0.000 2.376 129 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 129 V C -0.482 175.639 176.094 0.045 0.000 1.015 129 V CA -1.088 61.246 62.300 0.057 0.000 0.834 129 V CB 1.380 33.222 31.823 0.032 0.000 1.001 129 V HN 0.612 nan 8.190 nan 0.000 0.428 130 V N 5.104 125.020 119.914 0.003 0.000 2.557 130 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 130 V C 1.466 177.565 176.094 0.009 0.000 1.026 130 V CA 1.746 64.041 62.300 -0.008 0.000 1.137 130 V CB 0.205 31.999 31.823 -0.049 0.000 0.917 130 V HN 1.295 nan 8.190 nan 0.000 0.484 131 G N 3.253 112.066 108.800 0.022 0.000 2.159 131 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.227 131 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.227 131 G C 0.192 175.114 174.900 0.036 0.000 0.986 131 G CA 0.133 45.251 45.100 0.029 0.000 0.651 131 G HN 0.729 nan 8.290 nan 0.000 0.523 132 V N -0.325 119.613 119.914 0.040 0.000 3.261 132 V HA 0.246 4.366 4.120 -0.000 0.000 0.212 132 V C 1.297 177.422 176.094 0.051 0.000 1.381 132 V CA 1.606 63.929 62.300 0.037 0.000 1.322 132 V CB 0.453 32.289 31.823 0.021 0.000 1.188 132 V HN 0.693 nan 8.190 nan 0.000 0.520 133 N N 0.115 118.865 118.700 0.083 0.000 2.217 133 N HA 0.008 4.748 4.740 -0.000 0.000 0.239 133 N C 1.239 176.901 175.510 0.253 0.000 1.330 133 N CA 0.370 53.493 53.050 0.123 0.000 0.838 133 N CB 0.280 38.810 38.487 0.072 0.000 1.287 133 N HN 0.396 nan 8.380 nan 0.000 0.498 134 E N 1.808 122.122 120.200 0.189 0.000 2.267 134 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 134 E C 0.470 177.156 176.600 0.142 0.000 0.998 134 E CA 1.385 57.877 56.400 0.153 0.000 0.830 134 E CB -0.074 29.635 29.700 0.015 0.000 0.751 134 E HN 0.544 nan 8.360 nan 0.000 0.491 135 E N 0.841 121.126 120.200 0.143 0.000 2.347 135 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 135 E C 1.901 178.601 176.600 0.166 0.000 1.008 135 E CA 1.040 57.515 56.400 0.124 0.000 0.852 135 E CB -0.421 29.330 29.700 0.085 0.000 0.783 135 E HN 0.464 nan 8.360 nan 0.000 0.505 136 G N 0.027 108.984 108.800 0.262 0.000 2.920 136 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.208 136 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.208 136 G C -0.216 174.951 174.900 0.445 0.000 1.159 136 G CA -0.429 44.846 45.100 0.292 0.000 0.784 136 G HN 0.210 nan 8.290 nan 0.000 0.535 137 Y N 2.507 122.902 120.300 0.158 0.000 2.511 137 Y HA 0.388 4.938 4.550 -0.000 0.000 0.332 137 Y C 0.045 175.930 175.900 -0.026 0.000 1.177 137 Y CA -0.429 57.556 58.100 -0.192 0.000 1.422 137 Y CB 0.675 38.792 38.460 -0.572 0.000 1.271 137 Y HN -0.069 nan 8.280 nan 0.000 0.550 138 T N 6.296 120.460 114.554 -0.650 0.000 2.829 138 T HA 0.100 4.450 4.350 -0.000 0.000 0.280 138 T C 0.313 174.470 174.700 -0.905 0.000 0.999 138 T CA -0.435 61.320 62.100 -0.574 0.000 0.983 138 T CB 0.954 69.674 68.868 -0.246 0.000 0.968 138 T HN 0.736 nan 8.240 nan 0.000 0.446 139 H N 2.105 120.804 119.070 -0.619 0.000 2.563 139 H HA 0.266 4.822 4.556 -0.000 0.000 0.272 139 H C 1.573 176.779 175.328 -0.203 0.000 1.005 139 H CA 0.833 56.647 56.048 -0.390 0.000 1.171 139 H CB -0.155 29.532 29.762 -0.126 0.000 1.351 139 H HN 0.636 nan 8.280 nan 0.000 0.602 140 A N -0.220 122.305 122.820 -0.491 0.000 2.307 140 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 140 A C 0.163 177.609 177.584 -0.231 0.000 1.228 140 A CA -0.142 51.657 52.037 -0.396 0.000 0.857 140 A CB -0.018 18.828 19.000 -0.257 0.000 0.897 140 A HN 0.286 nan 8.150 nan 0.000 0.495 141 D N -0.017 120.269 120.400 -0.191 0.000 2.339 141 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 141 D C 0.964 177.285 176.300 0.037 0.000 1.183 141 D CA 0.322 54.318 54.000 -0.008 0.000 0.859 141 D CB 1.528 42.408 40.800 0.135 0.000 1.067 141 D HN 0.121 nan 8.370 nan 0.000 0.484 142 T N 2.279 116.851 114.554 0.030 0.000 2.985 142 T HA 0.110 4.460 4.350 -0.000 0.000 0.266 142 T C 0.808 175.555 174.700 0.078 0.000 1.076 142 T CA 0.605 62.731 62.100 0.043 0.000 1.135 142 T CB 0.157 69.041 68.868 0.027 0.000 0.890 142 T HN 0.361 nan 8.240 nan 0.000 0.480 143 I N 1.373 122.002 120.570 0.098 0.000 2.571 143 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 143 I C -1.057 175.145 176.117 0.142 0.000 1.115 143 I CA -0.889 60.475 61.300 0.107 0.000 1.045 143 I CB 2.469 40.526 38.000 0.095 0.000 1.238 143 I HN -0.009 nan 8.210 nan 0.000 0.424 144 I N 3.473 124.125 120.570 0.136 0.000 2.797 144 I HA 0.484 4.654 4.170 -0.000 0.000 0.307 144 I C -0.083 176.113 176.117 0.131 0.000 1.033 144 I CA -0.666 60.738 61.300 0.173 0.000 1.071 144 I CB 2.260 40.326 38.000 0.109 0.000 1.255 144 I HN 0.471 nan 8.210 nan 0.000 0.445 145 S N 2.149 117.944 115.700 0.158 0.000 2.557 145 S HA 0.324 4.794 4.470 -0.000 0.000 0.291 145 S C -0.304 174.375 174.600 0.131 0.000 1.116 145 S CA -0.614 57.660 58.200 0.123 0.000 0.992 145 S CB 1.037 64.297 63.200 0.100 0.000 1.028 145 S HN 0.632 nan 8.310 nan 0.000 0.484 146 N N 3.545 122.315 118.700 0.118 0.000 2.327 146 N HA 0.488 5.228 4.740 -0.000 0.000 0.231 146 N C 0.455 176.072 175.510 0.178 0.000 1.130 146 N CA 0.690 53.785 53.050 0.075 0.000 0.845 146 N CB -0.066 38.372 38.487 -0.082 0.000 1.073 146 N HN 1.035 nan 8.380 nan 0.000 0.496 147 A N -0.789 122.138 122.820 0.179 0.000 6.359 147 A HA -0.171 4.149 4.320 -0.000 0.000 0.256 147 A C 0.475 178.218 177.584 0.264 0.000 2.122 147 A CA 0.601 52.743 52.037 0.176 0.000 0.707 147 A CB -2.039 17.041 19.000 0.134 0.000 1.048 147 A HN 0.815 nan 8.150 nan 0.000 0.373 148 S N -1.585 114.220 115.700 0.175 0.000 2.738 148 S HA 0.501 4.971 4.470 -0.000 0.000 0.284 148 S C 1.510 176.204 174.600 0.156 0.000 1.146 148 S CA 0.200 58.445 58.200 0.075 0.000 0.997 148 S CB 0.795 64.015 63.200 0.033 0.000 1.081 148 S HN 2.328 nan 8.310 nan 0.000 0.553 149 C N -0.567 118.734 119.300 0.002 0.000 2.466 149 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 149 C C 2.562 177.724 174.990 0.286 0.000 1.288 149 C CA 0.925 60.083 59.018 0.234 0.000 1.722 149 C CB -2.224 25.653 27.740 0.229 0.000 2.017 149 C HN 0.892 nan 8.230 nan 0.000 0.488 150 T N 1.402 116.100 114.554 0.240 0.000 2.821 150 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 150 T C 1.830 176.475 174.700 -0.092 0.000 1.046 150 T CA 2.238 64.347 62.100 0.016 0.000 1.139 150 T CB -0.701 68.264 68.868 0.160 0.000 0.871 150 T HN 0.663 nan 8.240 nan 0.000 0.454 151 T N 2.005 116.563 114.554 0.007 0.000 2.867 151 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 151 T C 1.953 176.646 174.700 -0.012 0.000 1.057 151 T CA 1.092 63.187 62.100 -0.010 0.000 1.136 151 T CB -0.380 68.505 68.868 0.028 0.000 0.874 151 T HN 0.376 nan 8.240 nan 0.000 0.466 152 N N -0.040 118.689 118.700 0.049 0.000 2.270 152 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 152 N C 2.029 177.531 175.510 -0.013 0.000 1.016 152 N CA 0.787 53.867 53.050 0.050 0.000 0.870 152 N CB -0.230 38.342 38.487 0.142 0.000 0.979 152 N HN 0.432 nan 8.380 nan 0.000 0.431 153 C N -0.464 118.758 119.300 -0.131 0.000 2.486 153 C HA 0.165 4.625 4.460 -0.000 0.000 0.279 153 C C 2.365 177.343 174.990 -0.020 0.000 1.302 153 C CA 0.117 59.014 59.018 -0.202 0.000 1.720 153 C CB -1.082 26.166 27.740 -0.821 0.000 2.030 153 C HN 0.422 nan 8.230 nan 0.000 0.490 154 L N 2.291 123.445 121.223 -0.115 0.000 2.023 154 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 154 L C 2.753 179.369 176.870 -0.425 0.000 1.073 154 L CA 2.466 57.172 54.840 -0.224 0.000 0.745 154 L CB -1.341 40.590 42.059 -0.213 0.000 0.900 154 L HN 0.384 nan 8.230 nan 0.000 0.435 155 A N 0.308 122.998 122.820 -0.216 0.000 1.870 155 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 155 A C 0.210 177.705 177.584 -0.147 0.000 1.224 155 A CA 2.579 54.514 52.037 -0.170 0.000 0.650 155 A CB -2.289 16.666 19.000 -0.075 0.000 0.836 155 A HN 0.427 nan 8.150 nan 0.000 0.454 156 P HA -0.232 nan 4.420 nan 0.000 0.216 156 P C 1.477 178.840 177.300 0.105 0.000 1.167 156 P CA 2.063 65.189 63.100 0.043 0.000 0.914 156 P CB -0.325 31.424 31.700 0.083 0.000 0.793 157 F N -2.377 117.561 119.950 -0.021 0.000 2.558 157 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 157 F C 1.705 177.621 175.800 0.194 0.000 1.119 157 F CA 0.427 58.456 58.000 0.049 0.000 1.451 157 F CB -1.662 37.113 39.000 -0.374 0.000 1.091 157 F HN -0.265 nan 8.300 nan 0.000 0.563 158 V N 1.466 121.094 119.914 -0.477 0.000 2.307 158 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 158 V C 2.770 178.827 176.094 -0.062 0.000 1.045 158 V CA 2.204 64.302 62.300 -0.337 0.000 1.024 158 V CB -0.640 30.938 31.823 -0.409 0.000 0.651 158 V HN 0.451 nan 8.190 nan 0.000 0.449 159 K N 0.021 120.396 120.400 -0.041 0.000 2.020 159 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 159 K C 2.056 178.701 176.600 0.076 0.000 1.050 159 K CA 2.269 58.566 56.287 0.016 0.000 0.929 159 K CB -0.341 32.172 32.500 0.021 0.000 0.714 159 K HN 0.324 nan 8.250 nan 0.000 0.443 160 V N 1.923 121.928 119.914 0.151 0.000 2.287 160 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 160 V C 2.489 178.697 176.094 0.189 0.000 1.053 160 V CA 1.763 64.178 62.300 0.191 0.000 1.027 160 V CB -0.405 31.622 31.823 0.341 0.000 0.646 160 V HN 0.355 nan 8.190 nan 0.000 0.447 161 L N -0.032 121.340 121.223 0.248 0.000 2.042 161 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 161 L C 2.407 179.405 176.870 0.212 0.000 1.076 161 L CA 2.186 57.170 54.840 0.240 0.000 0.749 161 L CB -0.583 41.592 42.059 0.195 0.000 0.893 161 L HN 0.436 nan 8.230 nan 0.000 0.432 162 D N -0.726 119.741 120.400 0.113 0.000 2.084 162 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 162 D C 2.230 178.562 176.300 0.054 0.000 0.990 162 D CA 1.312 55.355 54.000 0.071 0.000 0.826 162 D CB 0.085 40.901 40.800 0.027 0.000 0.971 162 D HN 0.259 nan 8.370 nan 0.000 0.453 163 Q N -0.121 119.702 119.800 0.037 0.000 1.985 163 Q HA -0.174 4.166 4.340 -0.000 0.000 0.207 163 Q C 2.218 178.178 176.000 -0.067 0.000 0.996 163 Q CA 1.543 57.341 55.803 -0.007 0.000 0.851 163 Q CB -0.093 28.643 28.738 -0.004 0.000 0.921 163 Q HN 0.250 nan 8.270 nan 0.000 0.418 164 K N -0.879 119.452 120.400 -0.114 0.000 2.288 164 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 164 K C 1.059 177.235 176.600 -0.706 0.000 1.048 164 K CA 0.834 56.862 56.287 -0.431 0.000 0.956 164 K CB 0.302 32.442 32.500 -0.599 0.000 0.746 164 K HN 0.150 nan 8.250 nan 0.000 0.461 165 F N -0.888 119.033 119.950 -0.047 0.000 2.876 165 F HA 0.264 4.791 4.527 -0.000 0.000 0.344 165 F C 0.522 176.310 175.800 -0.021 0.000 1.029 165 F CA -0.171 57.806 58.000 -0.037 0.000 1.154 165 F CB 1.156 40.127 39.000 -0.049 0.000 1.040 165 F HN -0.057 nan 8.300 nan 0.000 0.576 166 G N 2.704 111.584 108.800 0.133 0.000 2.788 166 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 166 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 166 G C -0.387 174.559 174.900 0.077 0.000 1.008 166 G CA -0.693 44.452 45.100 0.076 0.000 1.220 166 G HN 0.248 nan 8.290 nan 0.000 0.506 167 I N 2.513 123.118 120.570 0.059 0.000 2.505 167 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 167 I C 1.880 178.010 176.117 0.021 0.000 1.104 167 I CA -0.318 61.004 61.300 0.037 0.000 1.387 167 I CB 0.566 38.577 38.000 0.018 0.000 1.404 167 I HN 0.453 nan 8.210 nan 0.000 0.528 168 I N 6.128 126.709 120.570 0.020 0.000 2.339 168 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 168 I C 0.182 176.302 176.117 0.004 0.000 1.096 168 I CA 0.879 62.187 61.300 0.013 0.000 1.408 168 I CB -0.043 37.966 38.000 0.015 0.000 1.092 168 I HN 0.615 nan 8.210 nan 0.000 0.423 169 K N -0.281 120.120 120.400 0.002 0.000 2.740 169 K HA 0.649 4.969 4.320 -0.000 0.000 0.279 169 K C -0.815 175.782 176.600 -0.004 0.000 1.038 169 K CA -0.656 55.629 56.287 -0.004 0.000 0.887 169 K CB 0.526 33.025 32.500 -0.003 0.000 1.411 169 K HN 0.068 nan 8.250 nan 0.000 0.381 170 G N 0.044 108.839 108.800 -0.009 0.000 2.559 170 G HA2 0.677 4.637 3.960 -0.000 0.000 0.291 170 G HA3 0.677 4.637 3.960 -0.000 0.000 0.291 170 G C -1.594 173.299 174.900 -0.011 0.000 1.424 170 G CA -0.397 44.699 45.100 -0.008 0.000 0.786 170 G HN 1.098 nan 8.290 nan 0.000 0.485 171 T N -1.713 112.837 114.554 -0.007 0.000 2.861 171 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 171 T C -0.231 174.468 174.700 -0.002 0.000 1.003 171 T CA -0.741 61.355 62.100 -0.007 0.000 0.977 171 T CB 1.700 70.566 68.868 -0.004 0.000 0.996 171 T HN 1.176 nan 8.240 nan 0.000 0.448 172 M N 0.379 119.977 119.600 -0.004 0.000 2.598 172 M HA 0.843 5.323 4.480 -0.000 0.000 0.317 172 M C -0.861 175.444 176.300 0.008 0.000 1.179 172 M CA -0.531 54.772 55.300 0.005 0.000 0.936 172 M CB 1.698 34.299 32.600 0.001 0.000 1.713 172 M HN 0.445 nan 8.290 nan 0.000 0.460 173 T N 0.976 115.537 114.554 0.013 0.000 2.879 173 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 173 T C -1.091 173.627 174.700 0.030 0.000 0.993 173 T CA -0.598 61.512 62.100 0.016 0.000 0.975 173 T CB 1.543 70.414 68.868 0.005 0.000 0.981 173 T HN 0.846 nan 8.240 nan 0.000 0.439 174 T N 2.283 116.873 114.554 0.060 0.000 2.770 174 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 174 T C -0.238 174.526 174.700 0.108 0.000 0.988 174 T CA -0.350 61.818 62.100 0.114 0.000 0.957 174 T CB 0.522 69.516 68.868 0.209 0.000 0.930 174 T HN 0.468 nan 8.240 nan 0.000 0.443 175 T N 6.162 120.758 114.554 0.071 0.000 2.891 175 T HA 0.238 4.588 4.350 -0.000 0.000 0.315 175 T C -0.543 174.199 174.700 0.070 0.000 1.054 175 T CA -0.342 61.790 62.100 0.053 0.000 0.958 175 T CB -0.394 68.475 68.868 0.001 0.000 1.008 175 T HN 0.551 nan 8.240 nan 0.000 0.521 176 H N 2.043 121.107 119.070 -0.010 0.000 2.472 176 H HA 0.450 5.006 4.556 -0.000 0.000 0.338 176 H C 0.127 175.416 175.328 -0.066 0.000 1.133 176 H CA -0.504 55.513 56.048 -0.053 0.000 1.216 176 H CB 1.440 31.198 29.762 -0.006 0.000 1.497 176 H HN 0.439 nan 8.280 nan 0.000 0.500 177 S N 3.018 118.685 115.700 -0.055 0.000 2.580 177 S HA 0.018 4.488 4.470 -0.000 0.000 0.266 177 S C -0.343 174.325 174.600 0.114 0.000 1.354 177 S CA -0.283 57.855 58.200 -0.103 0.000 1.008 177 S CB -0.004 63.016 63.200 -0.301 0.000 0.898 177 S HN 0.497 nan 8.310 nan 0.000 0.555 178 Y N -0.105 120.260 120.300 0.107 0.000 2.299 178 Y HA 0.618 5.168 4.550 -0.000 0.000 0.335 178 Y C 0.676 176.628 175.900 0.087 0.000 1.287 178 Y CA -0.897 57.254 58.100 0.084 0.000 1.424 178 Y CB -0.279 38.208 38.460 0.046 0.000 1.326 178 Y HN 0.650 nan 8.280 nan 0.000 0.567 179 T N -3.188 111.555 114.554 0.314 0.000 2.841 179 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 179 T C 0.981 175.777 174.700 0.161 0.000 1.166 179 T CA -0.551 61.674 62.100 0.208 0.000 1.007 179 T CB 1.177 70.116 68.868 0.118 0.000 1.253 179 T HN 0.977 nan 8.240 nan 0.000 0.511 180 G N 0.283 109.154 108.800 0.117 0.000 2.562 180 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.223 180 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.223 180 G C 1.000 175.942 174.900 0.069 0.000 1.102 180 G CA 1.474 46.623 45.100 0.081 0.000 0.742 180 G HN 0.912 nan 8.290 nan 0.000 0.587 181 D N -0.336 120.111 120.400 0.079 0.000 2.264 181 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 181 D C 1.645 178.058 176.300 0.188 0.000 0.966 181 D CA 0.425 54.488 54.000 0.106 0.000 0.864 181 D CB 0.057 40.925 40.800 0.113 0.000 0.933 181 D HN 0.430 nan 8.370 nan 0.000 0.499 182 Q N -0.163 119.718 119.800 0.135 0.000 2.249 182 Q HA 0.335 4.675 4.340 -0.000 0.000 0.226 182 Q C -0.162 175.884 176.000 0.077 0.000 0.983 182 Q CA -0.693 55.179 55.803 0.115 0.000 0.930 182 Q CB 1.032 29.804 28.738 0.058 0.000 1.193 182 Q HN -0.038 nan 8.270 nan 0.000 0.508 183 R N 1.172 121.705 120.500 0.056 0.000 2.404 183 R HA 0.121 4.461 4.340 -0.000 0.000 0.291 183 R C 0.716 176.987 176.300 -0.049 0.000 1.025 183 R CA -0.281 55.830 56.100 0.019 0.000 0.991 183 R CB 0.927 31.250 30.300 0.038 0.000 1.053 183 R HN 0.566 nan 8.270 nan 0.000 0.479 184 L N 2.612 123.800 121.223 -0.059 0.000 2.072 184 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 184 L C 0.209 177.034 176.870 -0.074 0.000 1.079 184 L CA 1.894 56.675 54.840 -0.098 0.000 0.752 184 L CB 0.075 42.091 42.059 -0.072 0.000 0.906 184 L HN 0.438 nan 8.230 nan 0.000 0.436 185 L N -0.653 120.545 121.223 -0.041 0.000 2.393 185 L HA 0.325 4.665 4.340 -0.000 0.000 0.260 185 L C -0.847 176.015 176.870 -0.014 0.000 1.002 185 L CA -1.184 53.639 54.840 -0.029 0.000 0.818 185 L CB 1.643 43.688 42.059 -0.023 0.000 1.369 185 L HN -0.200 nan 8.230 nan 0.000 0.412 186 D N 2.628 123.021 120.400 -0.011 0.000 2.854 186 D HA 0.239 4.879 4.640 -0.000 0.000 0.243 186 D C -0.051 176.252 176.300 0.005 0.000 1.243 186 D CA 0.780 54.779 54.000 -0.002 0.000 0.883 186 D CB 0.384 41.182 40.800 -0.003 0.000 1.145 186 D HN 0.620 nan 8.370 nan 0.000 0.555 187 A N 1.901 124.731 122.820 0.017 0.000 2.525 187 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 187 A C 0.073 177.680 177.584 0.039 0.000 1.268 187 A CA -0.637 51.413 52.037 0.021 0.000 0.712 187 A CB 0.751 19.760 19.000 0.015 0.000 1.320 187 A HN 0.375 nan 8.150 nan 0.000 0.456 191 R N 0.562 121.212 120.500 0.251 0.000 2.081 191 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 191 R C 0.363 176.795 176.300 0.219 0.000 1.131 191 R CA 1.414 57.624 56.100 0.183 0.000 0.960 191 R CB -0.020 30.346 30.300 0.110 0.000 0.856 191 R HN 0.383 nan 8.270 nan 0.000 0.436 192 D N 0.466 121.088 120.400 0.370 0.000 2.352 192 D HA 0.005 4.645 4.640 -0.000 0.000 0.245 192 D C 0.853 177.090 176.300 -0.106 0.000 1.224 192 D CA 0.030 54.010 54.000 -0.034 0.000 0.879 192 D CB 0.734 41.358 40.800 -0.294 0.000 1.057 192 D HN 0.074 nan 8.370 nan 0.000 0.491 193 L N 3.653 124.855 121.223 -0.036 0.000 2.353 193 L HA -0.127 4.213 4.340 -0.000 0.000 0.220 193 L C 2.428 179.259 176.870 -0.064 0.000 1.133 193 L CA 0.702 55.525 54.840 -0.029 0.000 0.798 193 L CB -0.055 41.997 42.059 -0.010 0.000 0.922 193 L HN 0.301 nan 8.230 nan 0.000 0.445 194 R N -0.188 120.251 120.500 -0.102 0.000 2.080 194 R HA -0.008 4.332 4.340 -0.000 0.000 0.222 194 R C 2.251 178.466 176.300 -0.143 0.000 1.107 194 R CA 0.576 56.618 56.100 -0.096 0.000 0.980 194 R CB -0.168 30.084 30.300 -0.081 0.000 0.879 194 R HN 0.308 nan 8.270 nan 0.000 0.439 195 R N 0.729 121.059 120.500 -0.283 0.000 2.189 195 R HA 0.014 4.354 4.340 -0.000 0.000 0.223 195 R C 2.061 178.219 176.300 -0.238 0.000 1.092 195 R CA 0.943 56.816 56.100 -0.377 0.000 0.989 195 R CB -0.172 29.597 30.300 -0.886 0.000 0.876 195 R HN 0.165 nan 8.270 nan 0.000 0.457 196 A N 1.189 123.915 122.820 -0.157 0.000 2.121 196 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 196 A C 0.604 178.188 177.584 0.001 0.000 1.154 196 A CA 0.737 52.787 52.037 0.022 0.000 0.679 196 A CB -0.048 18.981 19.000 0.047 0.000 0.795 196 A HN 0.022 nan 8.150 nan 0.000 0.458 197 R N -0.210 120.271 120.500 -0.032 0.000 2.459 197 R HA 0.488 4.828 4.340 -0.000 0.000 0.281 197 R C 0.310 176.592 176.300 -0.029 0.000 1.050 197 R CA 0.088 56.174 56.100 -0.024 0.000 1.055 197 R CB -0.122 30.163 30.300 -0.026 0.000 1.045 197 R HN 0.217 nan 8.270 nan 0.000 0.495 198 A N 1.891 124.693 122.820 -0.030 0.000 2.572 198 A HA 0.106 4.426 4.320 -0.000 0.000 0.256 198 A C 1.448 178.995 177.584 -0.062 0.000 1.041 198 A CA 0.826 52.834 52.037 -0.048 0.000 0.790 198 A CB -0.186 18.790 19.000 -0.039 0.000 0.947 198 A HN 0.863 nan 8.150 nan 0.000 0.518 199 A N 2.503 125.255 122.820 -0.114 0.000 1.877 199 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 199 A C 2.054 179.569 177.584 -0.115 0.000 1.186 199 A CA 1.972 53.924 52.037 -0.141 0.000 0.620 199 A CB -0.966 17.843 19.000 -0.319 0.000 0.822 199 A HN 1.008 nan 8.150 nan 0.000 0.443 200 C N -0.441 118.741 119.300 -0.196 0.000 2.491 200 C HA 0.199 4.659 4.460 -0.000 0.000 0.277 200 C C 2.225 177.222 174.990 0.011 0.000 1.455 200 C CA 0.431 59.418 59.018 -0.052 0.000 1.758 200 C CB -1.545 26.149 27.740 -0.078 0.000 1.745 200 C HN 0.563 nan 8.230 nan 0.000 0.558 201 L N 0.061 121.278 121.223 -0.009 0.000 2.408 201 L HA 0.174 4.514 4.340 -0.000 0.000 0.215 201 L C 0.201 177.081 176.870 0.015 0.000 1.081 201 L CA 0.694 55.537 54.840 0.005 0.000 0.840 201 L CB -0.329 41.725 42.059 -0.008 0.000 1.002 201 L HN 0.359 nan 8.230 nan 0.000 0.468 202 N N -0.580 118.131 118.700 0.018 0.000 2.545 202 N HA 0.512 5.252 4.740 -0.000 0.000 0.289 202 N C -0.926 174.607 175.510 0.037 0.000 1.279 202 N CA -0.636 52.426 53.050 0.021 0.000 0.824 202 N CB 1.964 40.455 38.487 0.007 0.000 1.395 202 N HN -0.104 nan 8.380 nan 0.000 0.526 203 I N 1.216 121.804 120.570 0.030 0.000 2.307 203 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 203 I C -0.816 175.313 176.117 0.021 0.000 1.021 203 I CA -0.754 60.567 61.300 0.034 0.000 1.224 203 I CB 0.970 38.987 38.000 0.027 0.000 1.376 203 I HN 0.125 nan 8.210 nan 0.000 0.470 204 V N 9.120 129.048 119.914 0.023 0.000 2.304 204 V HA 0.253 4.373 4.120 -0.000 0.000 0.269 204 V C -2.166 173.923 176.094 -0.007 0.000 1.036 204 V CA -1.769 60.532 62.300 0.000 0.000 0.840 204 V CB 0.745 32.563 31.823 -0.009 0.000 1.036 204 V HN 0.541 nan 8.190 nan 0.000 0.466 205 P HA 0.289 nan 4.420 nan 0.000 0.268 205 P C -0.120 177.162 177.300 -0.030 0.000 1.205 205 P CA 0.457 63.549 63.100 -0.013 0.000 0.771 205 P CB 0.708 32.401 31.700 -0.012 0.000 0.858 206 T N 0.482 115.019 114.554 -0.028 0.000 2.885 206 T HA 0.418 4.768 4.350 -0.000 0.000 0.322 206 T C -0.856 173.825 174.700 -0.031 0.000 1.387 206 T CA -0.587 61.487 62.100 -0.043 0.000 1.041 206 T CB 0.546 69.376 68.868 -0.064 0.000 1.287 206 T HN 0.330 nan 8.240 nan 0.000 0.491 207 S N 1.746 117.427 115.700 -0.030 0.000 2.564 207 S HA 0.554 5.024 4.470 -0.000 0.000 0.278 207 S C 0.103 174.690 174.600 -0.022 0.000 1.333 207 S CA -0.255 57.932 58.200 -0.020 0.000 1.048 207 S CB 1.105 64.296 63.200 -0.016 0.000 0.900 207 S HN 0.810 nan 8.310 nan 0.000 0.505 208 T N 1.413 115.958 114.554 -0.014 0.000 2.841 208 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 208 T C 1.044 175.739 174.700 -0.009 0.000 1.000 208 T CA -0.157 61.936 62.100 -0.012 0.000 0.977 208 T CB 1.068 69.936 68.868 0.000 0.000 0.979 208 T HN 0.809 nan 8.240 nan 0.000 0.446 209 G N 1.918 110.714 108.800 -0.008 0.000 2.595 209 G HA2 0.278 4.238 3.960 -0.000 0.000 0.213 209 G HA3 0.278 4.238 3.960 -0.000 0.000 0.213 209 G C 1.781 176.676 174.900 -0.008 0.000 1.141 209 G CA 0.719 45.815 45.100 -0.007 0.000 0.806 209 G HN 1.021 nan 8.290 nan 0.000 0.530 210 A N 1.543 124.361 122.820 -0.005 0.000 2.001 210 A HA -0.112 4.208 4.320 -0.000 0.000 0.224 210 A C 2.741 180.308 177.584 -0.028 0.000 1.203 210 A CA 2.836 54.867 52.037 -0.011 0.000 0.667 210 A CB -0.919 18.079 19.000 -0.003 0.000 0.823 210 A HN 0.933 nan 8.150 nan 0.000 0.473 211 A N -0.588 122.216 122.820 -0.025 0.000 1.851 211 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 211 A C 2.111 179.675 177.584 -0.034 0.000 1.195 211 A CA 1.895 53.912 52.037 -0.034 0.000 0.622 211 A CB -0.490 18.496 19.000 -0.024 0.000 0.831 211 A HN 0.592 nan 8.150 nan 0.000 0.444 212 K N -0.314 120.071 120.400 -0.025 0.000 2.217 212 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 212 K C 2.159 178.743 176.600 -0.027 0.000 1.051 212 K CA 0.814 57.087 56.287 -0.024 0.000 0.952 212 K CB -0.251 32.239 32.500 -0.018 0.000 0.736 212 K HN 0.440 nan 8.250 nan 0.000 0.453 213 A N 1.267 124.072 122.820 -0.024 0.000 1.969 213 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 213 A C 2.327 179.890 177.584 -0.034 0.000 1.169 213 A CA 1.120 53.143 52.037 -0.023 0.000 0.635 213 A CB -0.566 18.428 19.000 -0.011 0.000 0.810 213 A HN 0.055 nan 8.150 nan 0.000 0.445 214 V N 0.020 119.907 119.914 -0.046 0.000 2.392 214 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 214 V C 3.000 179.063 176.094 -0.053 0.000 1.059 214 V CA 1.849 64.112 62.300 -0.061 0.000 1.051 214 V CB -1.326 30.444 31.823 -0.087 0.000 0.658 214 V HN 0.612 nan 8.190 nan 0.000 0.455 215 A N -0.225 122.567 122.820 -0.045 0.000 1.978 215 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 215 A C 2.228 179.786 177.584 -0.043 0.000 1.170 215 A CA 1.780 53.793 52.037 -0.040 0.000 0.636 215 A CB -0.477 18.503 19.000 -0.033 0.000 0.810 215 A HN 0.526 nan 8.150 nan 0.000 0.448 216 L N -0.232 120.963 121.223 -0.047 0.000 1.994 216 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 216 L C 2.631 179.457 176.870 -0.073 0.000 1.071 216 L CA 1.802 56.605 54.840 -0.061 0.000 0.745 216 L CB -0.673 41.347 42.059 -0.065 0.000 0.892 216 L HN 0.452 nan 8.230 nan 0.000 0.431 217 V N -3.128 116.749 119.914 -0.062 0.000 3.041 217 V HA 0.001 4.121 4.120 -0.000 0.000 0.260 217 V C 1.040 177.112 176.094 -0.036 0.000 1.105 217 V CA 0.696 62.965 62.300 -0.052 0.000 1.125 217 V CB -0.319 31.486 31.823 -0.031 0.000 0.730 217 V HN 0.283 nan 8.190 nan 0.000 0.479 218 L N 0.477 121.677 121.223 -0.039 0.000 2.480 218 L HA 0.393 4.733 4.340 -0.000 0.000 0.253 218 L C -1.922 174.929 176.870 -0.031 0.000 1.324 218 L CA -1.382 53.439 54.840 -0.031 0.000 0.916 218 L CB 1.770 43.806 42.059 -0.037 0.000 1.160 218 L HN 0.030 nan 8.230 nan 0.000 0.503 219 P HA -0.255 nan 4.420 nan 0.000 0.218 219 P C 1.450 178.737 177.300 -0.021 0.000 1.152 219 P CA 1.154 64.239 63.100 -0.026 0.000 0.857 219 P CB 0.257 31.943 31.700 -0.023 0.000 0.787 220 Q N -0.875 118.915 119.800 -0.018 0.000 2.364 220 Q HA -0.083 4.257 4.340 -0.000 0.000 0.209 220 Q C 1.472 177.463 176.000 -0.016 0.000 0.977 220 Q CA 1.070 56.865 55.803 -0.014 0.000 0.885 220 Q CB -0.426 28.306 28.738 -0.010 0.000 0.941 220 Q HN 0.354 nan 8.270 nan 0.000 0.464 221 L N 0.350 121.560 121.223 -0.023 0.000 2.628 221 L HA 0.153 4.493 4.340 -0.000 0.000 0.229 221 L C 0.897 177.752 176.870 -0.026 0.000 1.137 221 L CA -0.219 54.606 54.840 -0.026 0.000 0.909 221 L CB 0.043 42.079 42.059 -0.039 0.000 1.137 221 L HN -0.175 nan 8.230 nan 0.000 0.470 222 K N 1.869 122.255 120.400 -0.023 0.000 2.491 222 K HA -0.007 4.313 4.320 -0.000 0.000 0.279 222 K C 1.135 177.725 176.600 -0.018 0.000 1.026 222 K CA 1.092 57.366 56.287 -0.021 0.000 1.070 222 K CB 0.402 32.890 32.500 -0.019 0.000 0.887 222 K HN 0.340 nan 8.250 nan 0.000 0.481 223 G N 4.159 112.948 108.800 -0.018 0.000 2.166 223 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 223 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 223 G C 0.658 175.549 174.900 -0.014 0.000 0.986 223 G CA 0.935 46.026 45.100 -0.015 0.000 0.683 223 G HN 0.760 nan 8.290 nan 0.000 0.527 224 K N -1.036 119.353 120.400 -0.017 0.000 2.354 224 K HA 0.428 4.748 4.320 -0.000 0.000 0.194 224 K C 0.968 177.557 176.600 -0.019 0.000 1.038 224 K CA 0.288 56.566 56.287 -0.016 0.000 1.052 224 K CB 0.503 32.993 32.500 -0.016 0.000 0.861 224 K HN 0.418 nan 8.250 nan 0.000 0.535 225 L N 0.116 121.325 121.223 -0.024 0.000 2.283 225 L HA 0.474 4.814 4.340 -0.000 0.000 0.259 225 L C -0.550 176.307 176.870 -0.022 0.000 1.027 225 L CA -1.138 53.686 54.840 -0.026 0.000 0.828 225 L CB 1.798 43.833 42.059 -0.041 0.000 1.380 225 L HN -0.023 nan 8.230 nan 0.000 0.425 226 N N -0.769 117.919 118.700 -0.020 0.000 4.107 226 N HA 0.556 5.296 4.740 -0.000 0.000 0.213 226 N C -1.524 173.978 175.510 -0.012 0.000 1.216 226 N CA 0.118 53.158 53.050 -0.016 0.000 0.925 226 N CB 2.558 41.038 38.487 -0.012 0.000 1.541 226 N HN 0.849 nan 8.380 nan 0.000 0.524 227 G N 0.200 108.994 108.800 -0.009 0.000 2.489 227 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 227 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 227 G C -1.417 173.482 174.900 -0.002 0.000 1.311 227 G CA -0.455 44.643 45.100 -0.004 0.000 0.813 227 G HN 0.552 nan 8.290 nan 0.000 0.480 228 I N -2.504 118.068 120.570 0.003 0.000 3.239 228 I HA 0.952 5.122 4.170 -0.000 0.000 0.314 228 I C -0.292 175.833 176.117 0.013 0.000 1.126 228 I CA -1.731 59.571 61.300 0.003 0.000 0.973 228 I CB 1.265 39.265 38.000 0.000 0.000 1.252 228 I HN 1.202 nan 8.210 nan 0.000 0.463 229 A N 2.952 125.778 122.820 0.010 0.000 2.374 229 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 229 A C -1.120 176.476 177.584 0.020 0.000 1.094 229 A CA -0.650 51.401 52.037 0.024 0.000 0.765 229 A CB 1.526 20.528 19.000 0.003 0.000 1.268 229 A HN 0.721 nan 8.150 nan 0.000 0.438 230 L N 3.088 124.335 121.223 0.041 0.000 2.427 230 L HA 0.369 4.709 4.340 -0.000 0.000 0.264 230 L C -0.328 176.579 176.870 0.061 0.000 0.989 230 L CA -0.809 54.053 54.840 0.036 0.000 0.865 230 L CB 1.255 43.332 42.059 0.031 0.000 1.209 230 L HN 0.651 nan 8.230 nan 0.000 0.430 231 R N 2.672 123.206 120.500 0.055 0.000 2.401 231 R HA 0.398 4.738 4.340 -0.000 0.000 0.299 231 R C -0.291 176.070 176.300 0.101 0.000 1.064 231 R CA -0.179 55.975 56.100 0.091 0.000 1.000 231 R CB 1.195 31.541 30.300 0.077 0.000 0.973 231 R HN 0.429 nan 8.270 nan 0.000 0.438 232 V N 0.632 120.613 119.914 0.112 0.000 2.960 232 V HA 0.499 4.619 4.120 -0.000 0.000 0.315 232 V C -2.328 173.859 176.094 0.157 0.000 1.087 232 V CA -2.870 59.495 62.300 0.108 0.000 0.982 232 V CB 2.223 34.086 31.823 0.066 0.000 1.039 232 V HN 0.426 nan 8.190 nan 0.000 0.437 233 P HA 0.095 nan 4.420 nan 0.000 0.218 233 P C -0.143 177.240 177.300 0.138 0.000 1.473 233 P CA 1.033 64.300 63.100 0.279 0.000 0.957 233 P CB -0.947 30.858 31.700 0.174 0.000 1.772 234 T N -4.334 110.117 114.554 -0.171 0.000 2.952 234 T HA 0.408 4.758 4.350 -0.000 0.000 0.305 234 T C -2.665 171.546 174.700 -0.814 0.000 1.064 234 T CA -2.454 59.453 62.100 -0.320 0.000 1.008 234 T CB 2.373 71.145 68.868 -0.160 0.000 1.078 234 T HN -0.309 nan 8.240 nan 0.000 0.459 235 P HA 0.042 nan 4.420 nan 0.000 0.215 235 P C 0.222 177.328 177.300 -0.324 0.000 1.157 235 P CA 1.096 63.890 63.100 -0.510 0.000 0.868 235 P CB 0.174 31.776 31.700 -0.163 0.000 0.788 236 N N -3.314 115.243 118.700 -0.239 0.000 2.972 236 N HA 0.393 5.132 4.740 -0.000 0.000 0.262 236 N C -1.791 173.602 175.510 -0.196 0.000 1.478 236 N CA -0.730 52.209 53.050 -0.185 0.000 0.841 236 N CB 1.196 39.624 38.487 -0.099 0.000 1.512 236 N HN -0.323 nan 8.380 nan 0.000 0.548 237 V N 0.287 120.075 119.914 -0.209 0.000 3.480 237 V HA -0.158 3.962 4.120 -0.000 0.000 0.494 237 V C -0.625 175.292 176.094 -0.295 0.000 0.682 237 V CA 0.632 62.820 62.300 -0.187 0.000 2.039 237 V CB -1.556 30.241 31.823 -0.043 0.000 2.474 237 V HN 0.725 nan 8.190 nan 0.000 0.505 238 S N 2.859 118.212 115.700 -0.578 0.000 2.806 238 S HA 0.924 5.394 4.470 -0.000 0.000 0.315 238 S C -0.396 174.045 174.600 -0.265 0.000 1.127 238 S CA -0.278 57.552 58.200 -0.618 0.000 0.918 238 S CB 2.555 65.016 63.200 -1.231 0.000 1.240 238 S HN 1.396 nan 8.310 nan 0.000 0.552 239 V N 1.063 120.930 119.914 -0.079 0.000 2.851 239 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 239 V C -1.243 174.883 176.094 0.053 0.000 1.129 239 V CA -0.559 61.688 62.300 -0.088 0.000 0.932 239 V CB 1.905 33.369 31.823 -0.597 0.000 1.024 239 V HN 0.655 nan 8.190 nan 0.000 0.426 240 V N 5.256 125.176 119.914 0.010 0.000 2.427 240 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 240 V C -0.763 175.279 176.094 -0.086 0.000 1.034 240 V CA -0.145 62.159 62.300 0.007 0.000 0.893 240 V CB 1.890 33.724 31.823 0.019 0.000 0.982 240 V HN 1.023 nan 8.190 nan 0.000 0.452 241 D N 5.623 125.997 120.400 -0.042 0.000 2.472 241 D HA 0.322 4.962 4.640 -0.000 0.000 0.234 241 D C -0.949 175.356 176.300 0.009 0.000 1.088 241 D CA -0.331 53.636 54.000 -0.055 0.000 0.882 241 D CB 1.276 42.038 40.800 -0.064 0.000 1.037 241 D HN 0.455 nan 8.370 nan 0.000 0.520 242 L N 4.693 125.952 121.223 0.059 0.000 2.272 242 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 242 L C -1.461 175.447 176.870 0.064 0.000 1.032 242 L CA -0.608 54.288 54.840 0.094 0.000 0.810 242 L CB 1.559 43.749 42.059 0.218 0.000 1.205 242 L HN 0.163 nan 8.230 nan 0.000 0.422 243 V N 6.369 126.302 119.914 0.031 0.000 2.378 243 V HA 0.580 4.700 4.120 -0.000 0.000 0.288 243 V C -0.598 175.504 176.094 0.013 0.000 1.016 243 V CA -0.493 61.818 62.300 0.018 0.000 0.840 243 V CB 1.716 33.543 31.823 0.006 0.000 0.994 243 V HN 0.636 nan 8.190 nan 0.000 0.431 244 V N 5.947 125.869 119.914 0.013 0.000 2.709 244 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 244 V C -0.481 175.612 176.094 -0.002 0.000 1.062 244 V CA -0.433 61.870 62.300 0.005 0.000 0.901 244 V CB 2.030 33.858 31.823 0.008 0.000 1.003 244 V HN 0.965 nan 8.190 nan 0.000 0.425 245 Q N 4.671 124.472 119.800 0.002 0.000 2.303 245 Q HA 0.619 4.959 4.340 -0.000 0.000 0.257 245 Q C -0.594 175.415 176.000 0.014 0.000 0.941 245 Q CA -0.518 55.288 55.803 0.005 0.000 0.931 245 Q CB 1.733 30.475 28.738 0.007 0.000 1.215 245 Q HN 0.930 nan 8.270 nan 0.000 0.437 246 V N 0.806 120.731 119.914 0.019 0.000 3.336 246 V HA 0.454 4.574 4.120 -0.000 0.000 0.314 246 V C 0.723 176.855 176.094 0.064 0.000 1.088 246 V CA -0.108 62.223 62.300 0.051 0.000 1.033 246 V CB 1.237 33.105 31.823 0.074 0.000 1.181 246 V HN 0.856 nan 8.190 nan 0.000 0.449 247 S N -0.325 115.427 115.700 0.087 0.000 2.356 247 S HA 0.157 4.627 4.470 -0.000 0.000 0.219 247 S C 0.975 175.626 174.600 0.084 0.000 1.036 247 S CA 0.586 58.828 58.200 0.070 0.000 0.965 247 S CB -0.319 62.915 63.200 0.056 0.000 0.864 247 S HN 0.765 nan 8.310 nan 0.000 0.471 248 K N 2.322 122.800 120.400 0.131 0.000 2.227 248 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 248 K C -0.507 176.206 176.600 0.189 0.000 1.041 248 K CA -0.288 56.084 56.287 0.141 0.000 0.905 248 K CB 1.170 33.743 32.500 0.122 0.000 1.068 248 K HN 0.182 nan 8.250 nan 0.000 0.470 249 K N 1.398 121.881 120.400 0.138 0.000 2.518 249 K HA 0.002 4.322 4.320 -0.000 0.000 0.276 249 K C 0.239 176.969 176.600 0.216 0.000 0.974 249 K CA 0.693 57.062 56.287 0.137 0.000 0.986 249 K CB 0.570 33.131 32.500 0.102 0.000 0.901 249 K HN 0.491 nan 8.250 nan 0.000 0.497 250 T N 1.063 115.738 114.554 0.201 0.000 2.731 250 T HA 0.642 4.992 4.350 -0.000 0.000 0.300 250 T C -1.898 173.003 174.700 0.336 0.000 1.283 250 T CA -0.796 61.467 62.100 0.273 0.000 1.005 250 T CB 0.538 69.425 68.868 0.032 0.000 1.420 250 T HN 0.425 nan 8.240 nan 0.000 0.503 251 F N -0.519 119.426 119.950 -0.009 0.000 2.588 251 F HA 0.850 5.377 4.527 -0.000 0.000 0.310 251 F C 0.903 176.680 175.800 -0.040 0.000 1.082 251 F CA -1.041 56.948 58.000 -0.019 0.000 0.929 251 F CB 0.296 39.299 39.000 0.006 0.000 1.254 251 F HN 0.629 nan 8.300 nan 0.000 0.455 252 A N 1.145 123.971 122.820 0.009 0.000 1.881 252 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 252 A C 1.820 179.318 177.584 -0.142 0.000 1.215 252 A CA 2.619 54.616 52.037 -0.067 0.000 0.648 252 A CB -1.110 17.898 19.000 0.014 0.000 0.832 252 A HN 0.916 nan 8.150 nan 0.000 0.455 253 E N -0.557 119.592 120.200 -0.085 0.000 2.171 253 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 253 E C 1.922 178.340 176.600 -0.303 0.000 0.997 253 E CA 1.486 57.829 56.400 -0.094 0.000 0.810 253 E CB -0.233 29.520 29.700 0.090 0.000 0.738 253 E HN 0.871 nan 8.360 nan 0.000 0.467 254 E N 0.312 120.039 120.200 -0.787 0.000 2.072 254 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 254 E C 1.902 178.303 176.600 -0.332 0.000 0.982 254 E CA 1.026 56.980 56.400 -0.743 0.000 0.803 254 E CB 0.171 29.081 29.700 -1.315 0.000 0.755 254 E HN 0.110 nan 8.360 nan 0.000 0.453 255 V N 1.652 121.332 119.914 -0.391 0.000 2.295 255 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 255 V C 1.978 177.843 176.094 -0.382 0.000 1.049 255 V CA 2.267 64.292 62.300 -0.458 0.000 1.024 255 V CB -0.870 30.663 31.823 -0.483 0.000 0.648 255 V HN 0.350 nan 8.190 nan 0.000 0.447 256 N N 0.330 118.950 118.700 -0.133 0.000 2.043 256 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 256 N C 1.985 177.520 175.510 0.042 0.000 1.037 256 N CA 1.318 54.410 53.050 0.070 0.000 0.851 256 N CB -0.333 38.192 38.487 0.062 0.000 1.027 256 N HN 0.491 nan 8.380 nan 0.000 0.422 257 A N 1.289 124.090 122.820 -0.032 0.000 1.917 257 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 257 A C 2.347 179.926 177.584 -0.008 0.000 1.182 257 A CA 1.902 53.933 52.037 -0.010 0.000 0.633 257 A CB -0.967 18.010 19.000 -0.038 0.000 0.819 257 A HN 0.391 nan 8.150 nan 0.000 0.448 258 A N -1.069 121.708 122.820 -0.072 0.000 1.908 258 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 258 A C 1.930 179.504 177.584 -0.017 0.000 1.181 258 A CA 1.753 53.742 52.037 -0.079 0.000 0.627 258 A CB -0.752 18.199 19.000 -0.082 0.000 0.818 258 A HN 0.458 nan 8.150 nan 0.000 0.445 259 F N 0.027 120.024 119.950 0.077 0.000 2.146 259 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 259 F C 2.558 178.388 175.800 0.049 0.000 1.096 259 F CA 1.305 59.345 58.000 0.067 0.000 1.275 259 F CB -0.600 38.424 39.000 0.039 0.000 1.008 259 F HN 0.146 nan 8.300 nan 0.000 0.480 260 R N 0.278 120.913 120.500 0.225 0.000 2.120 260 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 260 R C 1.975 178.336 176.300 0.102 0.000 1.123 260 R CA 1.352 57.534 56.100 0.138 0.000 0.975 260 R CB -0.587 29.773 30.300 0.098 0.000 0.866 260 R HN 0.423 nan 8.270 nan 0.000 0.446 261 E N 0.517 120.768 120.200 0.085 0.000 2.031 261 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 261 E C 2.098 178.741 176.600 0.071 0.000 0.994 261 E CA 1.669 58.104 56.400 0.059 0.000 0.800 261 E CB 0.026 29.745 29.700 0.031 0.000 0.752 261 E HN 0.216 nan 8.360 nan 0.000 0.447 262 S N 0.897 116.657 115.700 0.100 0.000 2.383 262 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 262 S C 2.137 176.799 174.600 0.103 0.000 1.026 262 S CA 0.824 59.087 58.200 0.105 0.000 0.981 262 S CB -0.178 63.111 63.200 0.148 0.000 0.818 262 S HN 0.363 nan 8.310 nan 0.000 0.472 263 A N 2.010 124.903 122.820 0.121 0.000 1.978 263 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 263 A C 1.687 179.315 177.584 0.073 0.000 1.170 263 A CA 1.630 53.726 52.037 0.098 0.000 0.636 263 A CB -0.432 18.630 19.000 0.103 0.000 0.810 263 A HN 0.393 nan 8.150 nan 0.000 0.448 264 D N -1.578 118.862 120.400 0.068 0.000 2.339 264 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 264 D C 1.391 177.718 176.300 0.045 0.000 1.050 264 D CA 0.398 54.430 54.000 0.052 0.000 0.856 264 D CB 0.308 41.137 40.800 0.047 0.000 0.922 264 D HN 0.451 nan 8.370 nan 0.000 0.518 265 Q N 0.248 120.077 119.800 0.049 0.000 2.345 265 Q HA 0.020 4.360 4.340 -0.000 0.000 0.176 265 Q C 1.862 177.886 176.000 0.040 0.000 0.723 265 Q CA 0.085 55.912 55.803 0.040 0.000 0.743 265 Q CB -0.557 28.203 28.738 0.037 0.000 1.260 265 Q HN 0.190 nan 8.270 nan 0.000 0.535 266 E N 1.148 121.374 120.200 0.044 0.000 2.358 266 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 266 E C 1.268 177.896 176.600 0.047 0.000 1.010 266 E CA 0.699 57.124 56.400 0.042 0.000 0.856 266 E CB 0.227 29.952 29.700 0.041 0.000 0.795 266 E HN 0.290 nan 8.360 nan 0.000 0.504 267 L N 0.712 121.969 121.223 0.058 0.000 2.959 267 L HA 0.263 4.603 4.340 -0.000 0.000 0.259 267 L C 0.793 177.696 176.870 0.056 0.000 1.185 267 L CA -0.478 54.398 54.840 0.060 0.000 0.998 267 L CB 0.351 42.458 42.059 0.080 0.000 1.337 267 L HN -0.124 nan 8.230 nan 0.000 0.555 268 K N 1.706 122.136 120.400 0.050 0.000 2.405 268 K HA 0.111 4.431 4.320 -0.000 0.000 0.276 268 K C 1.069 177.695 176.600 0.042 0.000 1.099 268 K CA 1.169 57.485 56.287 0.047 0.000 1.120 268 K CB 0.154 32.678 32.500 0.040 0.000 0.877 268 K HN 0.382 nan 8.250 nan 0.000 0.472 269 G N 3.658 112.486 108.800 0.047 0.000 2.218 269 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 269 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 269 G C 0.541 175.468 174.900 0.045 0.000 0.994 269 G CA 0.006 45.133 45.100 0.045 0.000 0.637 269 G HN 0.537 nan 8.290 nan 0.000 0.505 270 I N -0.593 120.005 120.570 0.047 0.000 3.366 270 I HA 0.453 4.623 4.170 -0.000 0.000 0.267 270 I C 1.022 177.173 176.117 0.056 0.000 1.149 270 I CA 0.327 61.655 61.300 0.047 0.000 1.436 270 I CB -0.729 37.296 38.000 0.042 0.000 1.379 270 I HN 0.242 nan 8.210 nan 0.000 0.460 271 L N 0.025 121.284 121.223 0.059 0.000 2.344 271 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 271 L C -0.155 176.743 176.870 0.048 0.000 1.035 271 L CA 0.139 55.008 54.840 0.049 0.000 0.807 271 L CB 1.692 43.794 42.059 0.071 0.000 1.237 271 L HN 0.079 nan 8.230 nan 0.000 0.442 272 S N 1.897 117.611 115.700 0.023 0.000 2.570 272 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 272 S C -1.876 172.735 174.600 0.018 0.000 1.149 272 S CA -0.528 57.699 58.200 0.045 0.000 0.837 272 S CB 1.576 64.820 63.200 0.074 0.000 1.124 272 S HN 0.449 nan 8.310 nan 0.000 0.465 273 V N 2.195 122.141 119.914 0.053 0.000 2.447 273 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 273 V C -0.184 175.962 176.094 0.087 0.000 1.021 273 V CA -0.861 61.470 62.300 0.051 0.000 0.850 273 V CB 0.858 32.730 31.823 0.081 0.000 1.005 273 V HN 0.951 nan 8.190 nan 0.000 0.426 274 C N 4.168 123.540 119.300 0.119 0.000 2.330 274 C HA 0.460 4.920 4.460 -0.000 0.000 0.344 274 C C 1.128 176.196 174.990 0.129 0.000 1.273 274 C CA -0.249 58.861 59.018 0.154 0.000 1.879 274 C CB 0.290 28.199 27.740 0.282 0.000 2.376 274 C HN 0.926 nan 8.230 nan 0.000 0.534 275 D N 2.328 122.786 120.400 0.095 0.000 2.369 275 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 275 D C 0.232 176.575 176.300 0.071 0.000 1.077 275 D CA 0.253 54.301 54.000 0.079 0.000 0.842 275 D CB 0.413 41.249 40.800 0.060 0.000 0.947 275 D HN 0.662 nan 8.370 nan 0.000 0.509 276 E N 1.309 121.552 120.200 0.073 0.000 2.266 276 E HA 0.205 4.555 4.350 -0.000 0.000 0.277 276 E C -2.100 174.537 176.600 0.063 0.000 1.018 276 E CA -1.929 54.494 56.400 0.039 0.000 0.840 276 E CB 1.315 31.006 29.700 -0.014 0.000 1.082 276 E HN -0.106 nan 8.360 nan 0.000 0.395 277 P HA 0.075 nan 4.420 nan 0.000 0.249 277 P C -0.214 177.098 177.300 0.020 0.000 1.686 277 P CA 0.280 63.411 63.100 0.052 0.000 0.873 277 P CB -0.175 31.543 31.700 0.030 0.000 1.828 278 L N -0.572 120.648 121.223 -0.005 0.000 2.482 278 L HA 0.462 4.802 4.340 -0.000 0.000 0.242 278 L C 1.023 177.838 176.870 -0.093 0.000 1.210 278 L CA -0.729 54.016 54.840 -0.159 0.000 0.819 278 L CB 0.112 41.881 42.059 -0.484 0.000 1.203 278 L HN -0.066 nan 8.230 nan 0.000 0.495 279 V N -3.833 115.925 119.914 -0.260 0.000 3.167 279 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 279 V C 0.729 176.562 176.094 -0.434 0.000 1.207 279 V CA -0.525 61.636 62.300 -0.232 0.000 1.059 279 V CB 1.233 33.011 31.823 -0.075 0.000 1.079 279 V HN 0.797 nan 8.190 nan 0.000 0.446 280 S N 0.466 115.960 115.700 -0.344 0.000 2.433 280 S HA -0.311 4.159 4.470 -0.000 0.000 0.270 280 S C 1.589 176.085 174.600 -0.172 0.000 1.068 280 S CA 2.774 60.855 58.200 -0.198 0.000 1.375 280 S CB -0.957 62.235 63.200 -0.014 0.000 1.255 280 S HN 0.985 nan 8.310 nan 0.000 0.442 281 I N 2.723 123.201 120.570 -0.153 0.000 2.188 281 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 281 I C 1.774 177.743 176.117 -0.246 0.000 1.033 281 I CA 1.856 63.057 61.300 -0.164 0.000 1.307 281 I CB -0.691 37.224 38.000 -0.142 0.000 1.005 281 I HN 0.308 nan 8.210 nan 0.000 0.421 282 D N -0.730 119.435 120.400 -0.392 0.000 2.311 282 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 282 D C 1.789 177.649 176.300 -0.735 0.000 0.972 282 D CA 1.318 54.962 54.000 -0.592 0.000 0.887 282 D CB -0.241 40.079 40.800 -0.799 0.000 0.915 282 D HN 0.404 nan 8.370 nan 0.000 0.497 283 F N 0.415 120.186 119.950 -0.300 0.000 2.727 283 F HA 0.193 4.720 4.527 -0.000 0.000 0.302 283 F C 1.125 176.847 175.800 -0.130 0.000 1.097 283 F CA -0.401 57.468 58.000 -0.219 0.000 1.330 283 F CB 0.065 38.902 39.000 -0.272 0.000 1.084 283 F HN -0.419 nan 8.300 nan 0.000 0.578 284 R N -0.760 119.707 120.500 -0.055 0.000 2.623 284 R HA 0.067 4.407 4.340 -0.000 0.000 0.271 284 R C 0.660 176.887 176.300 -0.123 0.000 1.043 284 R CA 0.309 56.364 56.100 -0.075 0.000 1.083 284 R CB 0.145 30.367 30.300 -0.128 0.000 0.974 284 R HN 0.237 nan 8.270 nan 0.000 0.436 285 C N 2.013 121.207 119.300 -0.176 0.000 4.300 285 C HA -0.125 4.335 4.460 -0.000 0.000 0.304 285 C C 0.333 175.281 174.990 -0.071 0.000 1.367 285 C CA 0.958 59.707 59.018 -0.448 0.000 2.032 285 C CB -2.696 24.670 27.740 -0.624 0.000 1.285 285 C HN 0.901 nan 8.230 nan 0.000 0.737 286 T N -2.220 112.464 114.554 0.217 0.000 2.829 286 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 286 T C 0.601 175.541 174.700 0.399 0.000 0.990 286 T CA -0.565 61.692 62.100 0.261 0.000 1.028 286 T CB 1.675 70.687 68.868 0.240 0.000 0.951 286 T HN 0.278 nan 8.240 nan 0.000 0.460 287 D N 0.975 121.559 120.400 0.306 0.000 2.347 287 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 287 D C 1.321 177.697 176.300 0.127 0.000 0.985 287 D CA 0.381 54.511 54.000 0.217 0.000 0.879 287 D CB 0.160 41.062 40.800 0.171 0.000 0.919 287 D HN 0.595 nan 8.370 nan 0.000 0.526 288 V N -1.161 118.839 119.914 0.143 0.000 2.834 288 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 288 V C 1.322 177.488 176.094 0.119 0.000 1.066 288 V CA -0.426 61.939 62.300 0.108 0.000 1.052 288 V CB 1.752 33.636 31.823 0.103 0.000 1.021 288 V HN -0.202 nan 8.190 nan 0.000 0.480 289 S N 1.784 117.537 115.700 0.089 0.000 2.428 289 S HA 0.055 4.525 4.470 -0.000 0.000 0.230 289 S C 0.885 175.544 174.600 0.099 0.000 1.014 289 S CA 1.192 59.450 58.200 0.097 0.000 0.957 289 S CB -0.133 63.102 63.200 0.058 0.000 0.784 289 S HN 1.137 nan 8.310 nan 0.000 0.499 290 S N 0.356 116.099 115.700 0.073 0.000 2.562 290 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 290 S C -1.368 173.220 174.600 -0.020 0.000 1.160 290 S CA -0.612 57.603 58.200 0.024 0.000 0.933 290 S CB 1.602 64.811 63.200 0.015 0.000 1.100 290 S HN 0.041 nan 8.310 nan 0.000 0.468 291 T N 5.615 120.139 114.554 -0.050 0.000 2.809 291 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 291 T C -0.140 174.460 174.700 -0.166 0.000 1.015 291 T CA -0.519 61.550 62.100 -0.050 0.000 0.954 291 T CB 0.312 69.203 68.868 0.038 0.000 0.950 291 T HN 0.551 nan 8.240 nan 0.000 0.450 292 I N 3.102 123.522 120.570 -0.250 0.000 2.556 292 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 292 I C 0.942 176.982 176.117 -0.128 0.000 1.114 292 I CA -0.197 60.880 61.300 -0.371 0.000 1.418 292 I CB 0.409 38.109 38.000 -0.500 0.000 1.394 292 I HN 0.673 nan 8.210 nan 0.000 0.552 293 D N 5.264 125.585 120.400 -0.131 0.000 2.522 293 D HA 0.027 4.667 4.640 -0.000 0.000 0.218 293 D C 1.413 177.725 176.300 0.021 0.000 1.149 293 D CA -0.003 54.031 54.000 0.057 0.000 0.981 293 D CB 0.825 41.678 40.800 0.087 0.000 1.041 293 D HN 0.670 nan 8.370 nan 0.000 0.518 294 S N 1.633 117.361 115.700 0.047 0.000 2.378 294 S HA -0.283 4.187 4.470 -0.000 0.000 0.229 294 S C 1.865 176.496 174.600 0.052 0.000 1.052 294 S CA 1.635 59.868 58.200 0.056 0.000 1.084 294 S CB -0.390 62.853 63.200 0.073 0.000 0.950 294 S HN 0.371 nan 8.310 nan 0.000 0.440 295 S N 2.184 117.925 115.700 0.068 0.000 2.461 295 S HA 0.016 4.486 4.470 -0.000 0.000 0.246 295 S C 1.576 176.203 174.600 0.045 0.000 1.007 295 S CA 1.557 59.794 58.200 0.062 0.000 0.976 295 S CB -0.587 62.661 63.200 0.080 0.000 0.763 295 S HN 0.578 nan 8.310 nan 0.000 0.508 296 L N 0.289 121.528 121.223 0.028 0.000 2.638 296 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 296 L C 0.462 177.325 176.870 -0.012 0.000 1.099 296 L CA -0.007 54.834 54.840 0.001 0.000 0.883 296 L CB -0.549 41.492 42.059 -0.030 0.000 1.136 296 L HN 0.066 nan 8.230 nan 0.000 0.492 297 T N 2.808 117.360 114.554 -0.004 0.000 2.905 297 T HA 0.122 4.472 4.350 -0.000 0.000 0.299 297 T C 0.038 174.741 174.700 0.003 0.000 1.024 297 T CA 0.940 63.042 62.100 0.003 0.000 1.151 297 T CB 0.242 69.130 68.868 0.034 0.000 0.987 297 T HN 0.074 nan 8.240 nan 0.000 0.535 298 M N 3.172 122.769 119.600 -0.004 0.000 2.326 298 M HA 0.418 4.898 4.480 -0.000 0.000 0.292 298 M C -1.196 175.099 176.300 -0.008 0.000 1.081 298 M CA -0.876 54.424 55.300 0.001 0.000 0.919 298 M CB 2.571 35.171 32.600 0.001 0.000 1.634 298 M HN 0.227 nan 8.290 nan 0.000 0.451 299 V N 3.948 123.864 119.914 0.003 0.000 2.350 299 V HA 0.477 4.597 4.120 -0.000 0.000 0.285 299 V C -0.720 175.384 176.094 0.016 0.000 1.014 299 V CA -0.519 61.780 62.300 -0.002 0.000 0.831 299 V CB 1.686 33.510 31.823 0.001 0.000 1.000 299 V HN 0.879 nan 8.190 nan 0.000 0.433 300 M N 4.466 124.071 119.600 0.008 0.000 2.227 300 M HA 0.729 5.209 4.480 -0.000 0.000 0.335 300 M C 0.654 176.962 176.300 0.012 0.000 1.053 300 M CA 0.947 56.255 55.300 0.012 0.000 0.973 300 M CB 1.217 33.822 32.600 0.007 0.000 1.623 300 M HN 0.900 nan 8.290 nan 0.000 0.434 301 G N 2.910 111.720 108.800 0.016 0.000 2.147 301 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 301 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 301 G C 0.174 175.087 174.900 0.022 0.000 1.005 301 G CA 0.121 45.231 45.100 0.016 0.000 0.713 301 G HN 0.958 nan 8.290 nan 0.000 0.515 302 D N -1.028 119.391 120.400 0.031 0.000 3.006 302 D HA -0.238 4.402 4.640 -0.000 0.000 0.208 302 D C 0.962 177.288 176.300 0.044 0.000 1.116 302 D CA 2.307 56.336 54.000 0.047 0.000 0.998 302 D CB -1.101 39.726 40.800 0.045 0.000 1.124 302 D HN 0.863 nan 8.370 nan 0.000 0.413 303 D N -1.382 119.032 120.400 0.024 0.000 2.266 303 D HA 0.103 4.743 4.640 -0.000 0.000 0.304 303 D C 0.726 177.025 176.300 -0.003 0.000 1.080 303 D CA -0.250 53.761 54.000 0.018 0.000 0.850 303 D CB -0.268 40.548 40.800 0.026 0.000 1.515 303 D HN 0.194 nan 8.370 nan 0.000 0.531 304 M N 2.472 122.070 119.600 -0.004 0.000 2.077 304 M HA 0.414 4.894 4.480 -0.000 0.000 0.348 304 M C -1.431 174.855 176.300 -0.023 0.000 1.252 304 M CA -0.494 54.800 55.300 -0.009 0.000 1.096 304 M CB 1.020 33.619 32.600 -0.001 0.000 1.568 304 M HN -0.210 nan 8.290 nan 0.000 0.456 305 V N 5.654 125.546 119.914 -0.038 0.000 2.459 305 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 305 V C -0.318 175.769 176.094 -0.011 0.000 1.029 305 V CA -0.803 61.466 62.300 -0.052 0.000 0.874 305 V CB 1.665 33.415 31.823 -0.122 0.000 0.985 305 V HN 0.739 nan 8.190 nan 0.000 0.438 306 K N 3.651 124.048 120.400 -0.005 0.000 2.274 306 K HA 0.766 5.086 4.320 -0.000 0.000 0.262 306 K C -1.646 174.959 176.600 0.009 0.000 0.961 306 K CA -0.425 55.865 56.287 0.005 0.000 0.833 306 K CB 1.924 34.418 32.500 -0.010 0.000 1.102 306 K HN 0.510 nan 8.250 nan 0.000 0.436 307 V N 5.889 125.815 119.914 0.020 0.000 2.656 307 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 307 V C -0.506 175.478 176.094 -0.182 0.000 1.051 307 V CA -0.837 61.432 62.300 -0.051 0.000 0.893 307 V CB 1.885 33.734 31.823 0.044 0.000 0.999 307 V HN 0.728 nan 8.190 nan 0.000 0.426 308 I N 3.826 124.211 120.570 -0.309 0.000 2.411 308 I HA 0.727 4.897 4.170 -0.000 0.000 0.284 308 I C 0.038 175.794 176.117 -0.602 0.000 1.012 308 I CA -0.387 60.665 61.300 -0.413 0.000 1.119 308 I CB 1.702 39.482 38.000 -0.366 0.000 1.261 308 I HN 0.707 nan 8.210 nan 0.000 0.448 309 A N 6.138 128.555 122.820 -0.672 0.000 2.365 309 A HA 0.788 5.108 4.320 -0.000 0.000 0.318 309 A C -1.677 175.606 177.584 -0.500 0.000 1.091 309 A CA -0.424 51.218 52.037 -0.658 0.000 0.763 309 A CB 0.825 19.319 19.000 -0.843 0.000 1.248 309 A HN 0.676 nan 8.150 nan 0.000 0.442 310 W N 0.500 121.590 121.300 -0.349 0.000 2.516 310 W HA 0.642 5.302 4.660 -0.000 0.000 0.343 310 W C -0.570 175.936 176.519 -0.023 0.000 1.094 310 W CA 0.152 57.314 57.345 -0.306 0.000 1.250 310 W CB 1.185 30.062 29.460 -0.973 0.000 1.308 310 W HN 0.696 nan 8.180 nan 0.000 0.588 311 Y N -0.769 119.575 120.300 0.073 0.000 2.521 311 Y HA 0.289 4.839 4.550 -0.000 0.000 0.332 311 Y C -1.195 174.756 175.900 0.083 0.000 1.121 311 Y CA -2.418 55.725 58.100 0.071 0.000 1.037 311 Y CB 0.843 39.338 38.460 0.058 0.000 1.330 311 Y HN 0.393 nan 8.280 nan 0.000 0.452 312 D N 3.981 124.495 120.400 0.190 0.000 2.468 312 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 312 D C 0.530 176.904 176.300 0.125 0.000 1.155 312 D CA -0.005 54.058 54.000 0.104 0.000 0.924 312 D CB 0.274 41.199 40.800 0.210 0.000 1.029 312 D HN 0.875 nan 8.370 nan 0.000 0.515 313 N N 2.790 121.453 118.700 -0.062 0.000 2.247 313 N HA -0.229 4.511 4.740 -0.000 0.000 0.189 313 N C 0.847 176.440 175.510 0.139 0.000 1.009 313 N CA 1.006 54.085 53.050 0.047 0.000 0.872 313 N CB 0.132 38.532 38.487 -0.144 0.000 0.980 313 N HN 0.547 nan 8.380 nan 0.000 0.436 314 E N 0.144 120.423 120.200 0.131 0.000 2.038 314 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 314 E C 1.752 178.516 176.600 0.274 0.000 0.967 314 E CA 0.250 56.758 56.400 0.180 0.000 0.816 314 E CB -0.257 29.531 29.700 0.146 0.000 0.784 314 E HN 0.400 nan 8.360 nan 0.000 0.456 315 W N 1.620 122.965 121.300 0.075 0.000 2.378 315 W HA -0.110 4.550 4.660 -0.000 0.000 0.313 315 W C 2.076 178.664 176.519 0.115 0.000 1.197 315 W CA 1.784 59.173 57.345 0.075 0.000 1.304 315 W CB -0.320 29.159 29.460 0.032 0.000 1.148 315 W HN 0.130 nan 8.180 nan 0.000 0.494 316 G N -0.348 108.612 108.800 0.268 0.000 2.459 316 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.217 316 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.217 316 G C 1.311 176.277 174.900 0.109 0.000 1.183 316 G CA 1.324 46.525 45.100 0.169 0.000 0.776 316 G HN 0.408 nan 8.290 nan 0.000 0.552 317 Y N 1.943 122.290 120.300 0.078 0.000 2.128 317 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 317 Y C 3.185 179.090 175.900 0.008 0.000 1.154 317 Y CA 1.989 60.126 58.100 0.062 0.000 1.149 317 Y CB -0.204 38.317 38.460 0.103 0.000 0.976 317 Y HN 0.234 nan 8.280 nan 0.000 0.505 318 S N 0.082 115.868 115.700 0.144 0.000 2.383 318 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 318 S C 1.829 176.353 174.600 -0.127 0.000 1.030 318 S CA 1.293 59.517 58.200 0.040 0.000 1.002 318 S CB -0.290 62.900 63.200 -0.016 0.000 0.829 318 S HN 0.519 nan 8.310 nan 0.000 0.467 319 Q N 0.789 120.422 119.800 -0.278 0.000 2.084 319 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 319 Q C 2.319 178.218 176.000 -0.167 0.000 0.978 319 Q CA 1.062 56.696 55.803 -0.283 0.000 0.844 319 Q CB -0.266 28.295 28.738 -0.295 0.000 0.898 319 Q HN 0.375 nan 8.270 nan 0.000 0.426 320 R N -0.027 120.359 120.500 -0.190 0.000 2.075 320 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 320 R C 2.392 178.553 176.300 -0.231 0.000 1.126 320 R CA 0.775 56.746 56.100 -0.214 0.000 0.963 320 R CB -1.139 28.988 30.300 -0.288 0.000 0.858 320 R HN 0.151 nan 8.270 nan 0.000 0.435 321 V N 0.876 120.622 119.914 -0.281 0.000 2.392 321 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 321 V C 2.590 178.681 176.094 -0.004 0.000 1.059 321 V CA 1.587 63.773 62.300 -0.191 0.000 1.051 321 V CB -0.572 31.171 31.823 -0.134 0.000 0.658 321 V HN 0.016 nan 8.190 nan 0.000 0.455 322 V N 0.022 120.012 119.914 0.127 0.000 2.307 322 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 322 V C 2.339 178.431 176.094 -0.003 0.000 1.045 322 V CA 2.179 64.584 62.300 0.176 0.000 1.024 322 V CB -0.690 31.136 31.823 0.006 0.000 0.651 322 V HN 0.536 nan 8.190 nan 0.000 0.449 323 D N 0.018 120.380 120.400 -0.064 0.000 2.103 323 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 323 D C 2.020 178.246 176.300 -0.124 0.000 0.997 323 D CA 1.496 55.442 54.000 -0.089 0.000 0.833 323 D CB -0.433 40.312 40.800 -0.091 0.000 0.961 323 D HN 0.313 nan 8.370 nan 0.000 0.447 324 L N 0.974 122.102 121.223 -0.158 0.000 2.079 324 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 324 L C 2.132 178.849 176.870 -0.255 0.000 1.081 324 L CA 1.923 56.624 54.840 -0.231 0.000 0.752 324 L CB -0.848 41.068 42.059 -0.238 0.000 0.896 324 L HN -0.011 nan 8.230 nan 0.000 0.433 325 A N -0.844 121.869 122.820 -0.178 0.000 1.877 325 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 325 A C 2.004 179.496 177.584 -0.154 0.000 1.186 325 A CA 1.862 53.802 52.037 -0.163 0.000 0.620 325 A CB -0.958 17.989 19.000 -0.087 0.000 0.822 325 A HN 0.506 nan 8.150 nan 0.000 0.443 326 D N 0.054 120.376 120.400 -0.130 0.000 2.116 326 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 326 D C 1.783 178.015 176.300 -0.113 0.000 0.998 326 D CA 1.334 55.262 54.000 -0.119 0.000 0.836 326 D CB -0.338 40.404 40.800 -0.096 0.000 0.951 326 D HN 0.528 nan 8.370 nan 0.000 0.449 327 I N 0.162 120.646 120.570 -0.144 0.000 2.127 327 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 327 I C 2.356 178.413 176.117 -0.100 0.000 1.075 327 I CA 0.757 61.974 61.300 -0.138 0.000 1.334 327 I CB -0.380 37.470 38.000 -0.249 0.000 1.040 327 I HN -0.064 nan 8.210 nan 0.000 0.405 328 V N 1.287 121.066 119.914 -0.225 0.000 2.317 328 V HA -0.382 3.738 4.120 -0.000 0.000 0.251 328 V C 2.697 178.816 176.094 0.043 0.000 1.065 328 V CA 2.208 64.478 62.300 -0.051 0.000 1.049 328 V CB -1.250 30.500 31.823 -0.122 0.000 0.651 328 V HN 0.561 nan 8.190 nan 0.000 0.450 329 A N 0.106 122.894 122.820 -0.052 0.000 1.930 329 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 329 A C 2.091 179.641 177.584 -0.055 0.000 1.175 329 A CA 1.873 53.864 52.037 -0.075 0.000 0.627 329 A CB -0.536 18.397 19.000 -0.111 0.000 0.815 329 A HN 0.623 nan 8.150 nan 0.000 0.443 330 N N 0.286 118.973 118.700 -0.023 0.000 2.250 330 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 330 N C -0.098 175.439 175.510 0.044 0.000 1.017 330 N CA 0.708 53.757 53.050 -0.002 0.000 0.866 330 N CB -0.067 38.419 38.487 -0.003 0.000 0.985 330 N HN 0.321 nan 8.380 nan 0.000 0.429 331 K N 1.190 121.657 120.400 0.112 0.000 2.273 331 K HA -0.014 4.306 4.320 -0.000 0.000 0.287 331 K C 0.228 176.897 176.600 0.115 0.000 1.089 331 K CA -0.402 55.974 56.287 0.148 0.000 0.909 331 K CB 0.631 33.262 32.500 0.218 0.000 1.123 331 K HN 0.143 nan 8.250 nan 0.000 0.473 332 W N 1.644 122.822 121.300 -0.204 0.000 2.411 332 W HA -0.433 4.227 4.660 -0.000 0.000 0.302 332 W C 0.847 177.109 176.519 -0.428 0.000 1.498 332 W CA 2.403 59.519 57.345 -0.381 0.000 1.464 332 W CB -1.012 28.106 29.460 -0.570 0.000 0.900 332 W HN 0.668 nan 8.180 nan 0.000 0.501 333 Q N 0.000 119.499 119.800 -0.502 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.549 55.803 -0.423 0.000 1.022 333 Q CB 0.000 28.291 28.738 -0.746 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481