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 3ow3_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWETPS QNTAQLDQFD RIKTLGTGSF GRVMLVKHKE DATA SEQUENCE SGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVA GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFTEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.177 176.094 0.138 0.000 1.182 15 V CA 0.000 62.351 62.300 0.085 0.000 1.235 15 V CB 0.000 31.838 31.823 0.025 0.000 1.184 16 K N 0.835 121.281 120.400 0.078 0.000 2.057 16 K HA -0.139 4.185 4.320 0.006 0.000 0.206 16 K C 1.845 178.482 176.600 0.063 0.000 1.050 16 K CA 2.030 58.352 56.287 0.058 0.000 0.935 16 K CB 0.046 32.563 32.500 0.028 0.000 0.715 16 K HN 0.635 nan 8.250 nan 0.000 0.439 17 E N 0.016 120.262 120.200 0.077 0.000 2.107 17 E HA -0.173 4.180 4.350 0.006 0.000 0.191 17 E C 1.796 178.451 176.600 0.091 0.000 0.982 17 E CA 0.810 57.252 56.400 0.069 0.000 0.809 17 E CB -0.221 29.520 29.700 0.068 0.000 0.756 17 E HN 0.213 nan 8.360 nan 0.000 0.459 18 F N 1.772 121.731 119.950 0.014 0.000 2.065 18 F HA -0.241 4.290 4.527 0.006 0.000 0.298 18 F C 1.858 177.694 175.800 0.060 0.000 1.112 18 F CA 1.234 59.250 58.000 0.026 0.000 1.212 18 F CB -0.114 38.876 39.000 -0.017 0.000 0.975 18 F HN -0.038 nan 8.300 nan 0.000 0.476 19 L N 0.447 121.626 121.223 -0.074 0.000 2.141 19 L HA -0.057 4.287 4.340 0.006 0.000 0.209 19 L C 2.718 179.495 176.870 -0.154 0.000 1.094 19 L CA 1.645 56.389 54.840 -0.160 0.000 0.763 19 L CB -2.235 39.834 42.059 0.016 0.000 0.908 19 L HN 0.349 nan 8.230 nan 0.000 0.437 20 A N -0.684 122.085 122.820 -0.084 0.000 1.877 20 A HA -0.173 4.150 4.320 0.006 0.000 0.216 20 A C 2.262 179.807 177.584 -0.064 0.000 1.186 20 A CA 1.332 53.336 52.037 -0.054 0.000 0.620 20 A CB -0.260 18.729 19.000 -0.019 0.000 0.822 20 A HN 0.192 nan 8.150 nan 0.000 0.443 21 K N 0.184 120.532 120.400 -0.087 0.000 2.097 21 K HA 0.103 4.427 4.320 0.006 0.000 0.205 21 K C 2.158 178.704 176.600 -0.090 0.000 1.050 21 K CA 1.267 57.513 56.287 -0.069 0.000 0.938 21 K CB -1.116 31.352 32.500 -0.054 0.000 0.718 21 K HN 0.432 nan 8.250 nan 0.000 0.442 22 A N 1.486 124.180 122.820 -0.210 0.000 1.908 22 A HA -0.226 4.098 4.320 0.006 0.000 0.218 22 A C 2.239 179.827 177.584 0.007 0.000 1.181 22 A CA 2.037 53.999 52.037 -0.126 0.000 0.627 22 A CB -0.407 18.452 19.000 -0.234 0.000 0.818 22 A HN 0.338 nan 8.150 nan 0.000 0.445 23 K N -0.235 120.137 120.400 -0.047 0.000 2.057 23 K HA -0.170 4.154 4.320 0.006 0.000 0.207 23 K C 1.925 178.584 176.600 0.097 0.000 1.049 23 K CA 1.576 57.870 56.287 0.011 0.000 0.931 23 K CB -0.165 32.303 32.500 -0.054 0.000 0.714 23 K HN 0.654 nan 8.250 nan 0.000 0.440 24 E N 0.511 120.740 120.200 0.049 0.000 2.077 24 E HA -0.191 4.162 4.350 0.006 0.000 0.193 24 E C 1.687 178.332 176.600 0.076 0.000 0.989 24 E CA 1.324 57.757 56.400 0.055 0.000 0.800 24 E CB -0.080 29.638 29.700 0.030 0.000 0.746 24 E HN 0.362 nan 8.360 nan 0.000 0.452 25 D N 0.526 120.977 120.400 0.084 0.000 2.104 25 D HA -0.167 4.476 4.640 0.006 0.000 0.194 25 D C 1.683 178.068 176.300 0.142 0.000 0.994 25 D CA 0.824 54.883 54.000 0.100 0.000 0.830 25 D CB -0.432 40.433 40.800 0.109 0.000 0.959 25 D HN 0.103 nan 8.370 nan 0.000 0.452 26 F N 1.213 121.193 119.950 0.049 0.000 2.102 26 F HA -0.111 4.420 4.527 0.006 0.000 0.298 26 F C 2.082 177.945 175.800 0.105 0.000 1.105 26 F CA 1.151 59.194 58.000 0.070 0.000 1.239 26 F CB -0.295 38.708 39.000 0.004 0.000 0.991 26 F HN -0.112 nan 8.300 nan 0.000 0.474 27 L N 0.276 121.533 121.223 0.055 0.000 2.141 27 L HA -0.196 4.148 4.340 0.006 0.000 0.209 27 L C 2.468 179.330 176.870 -0.013 0.000 1.094 27 L CA 1.243 56.077 54.840 -0.011 0.000 0.763 27 L CB -0.685 41.438 42.059 0.106 0.000 0.908 27 L HN 0.095 nan 8.230 nan 0.000 0.437 28 K N 0.338 120.735 120.400 -0.006 0.000 2.057 28 K HA -0.194 4.130 4.320 0.006 0.000 0.207 28 K C 2.110 178.682 176.600 -0.047 0.000 1.049 28 K CA 1.365 57.646 56.287 -0.009 0.000 0.931 28 K CB -0.100 32.402 32.500 0.003 0.000 0.714 28 K HN 0.318 nan 8.250 nan 0.000 0.440 29 K N 0.037 120.388 120.400 -0.082 0.000 2.103 29 K HA -0.124 4.200 4.320 0.006 0.000 0.204 29 K C 1.898 178.405 176.600 -0.155 0.000 1.052 29 K CA 0.826 57.050 56.287 -0.105 0.000 0.945 29 K CB -0.138 32.315 32.500 -0.078 0.000 0.722 29 K HN 0.356 nan 8.250 nan 0.000 0.443 30 W N 2.670 123.668 121.300 -0.504 0.000 2.338 30 W HA -0.236 4.429 4.660 0.007 0.000 0.304 30 W C 1.115 177.498 176.519 -0.226 0.000 1.212 30 W CA 1.698 58.756 57.345 -0.478 0.000 1.264 30 W CB 0.051 29.048 29.460 -0.771 0.000 1.142 30 W HN 0.151 nan 8.180 nan 0.000 0.512 31 E N -0.931 119.194 120.200 -0.124 0.000 2.152 31 E HA -0.083 4.271 4.350 0.006 0.000 0.192 31 E C 0.229 176.731 176.600 -0.163 0.000 0.983 31 E CA 1.090 57.405 56.400 -0.142 0.000 0.818 31 E CB -0.078 29.618 29.700 -0.006 0.000 0.758 31 E HN -0.045 nan 8.360 nan 0.000 0.467 32 T N 2.539 117.013 114.554 -0.133 0.000 3.226 32 T HA 0.277 4.631 4.350 0.006 0.000 0.378 32 T C -2.601 172.031 174.700 -0.113 0.000 1.380 32 T CA -1.275 60.759 62.100 -0.110 0.000 1.396 32 T CB 1.425 70.255 68.868 -0.064 0.000 1.044 32 T HN -0.106 nan 8.240 nan 0.000 0.586 33 P HA 0.226 nan 4.420 nan 0.000 0.271 33 P C 0.259 177.506 177.300 -0.089 0.000 1.218 33 P CA -0.265 62.753 63.100 -0.136 0.000 0.780 33 P CB 0.588 32.177 31.700 -0.184 0.000 0.901 34 S N 1.981 117.637 115.700 -0.073 0.000 2.558 34 S HA 0.036 4.510 4.470 0.006 0.000 0.288 34 S C -0.347 174.224 174.600 -0.049 0.000 1.318 34 S CA 0.330 58.504 58.200 -0.044 0.000 1.056 34 S CB -0.350 62.827 63.200 -0.038 0.000 0.853 34 S HN 0.411 nan 8.310 nan 0.000 0.505 35 Q N 2.077 121.875 119.800 -0.004 0.000 2.340 35 Q HA 0.301 4.645 4.340 0.006 0.000 0.276 35 Q C -0.823 175.232 176.000 0.092 0.000 1.048 35 Q CA -0.681 55.135 55.803 0.023 0.000 0.832 35 Q CB 1.360 30.115 28.738 0.028 0.000 1.373 35 Q HN 0.892 nan 8.270 nan 0.000 0.409 36 N N 0.571 119.371 118.700 0.167 0.000 2.727 36 N HA -0.157 4.586 4.740 0.006 0.000 0.251 36 N C -0.180 175.436 175.510 0.176 0.000 1.040 36 N CA 1.329 54.505 53.050 0.211 0.000 0.712 36 N CB -0.858 37.717 38.487 0.147 0.000 0.912 36 N HN 0.714 nan 8.380 nan 0.000 0.545 37 T N -3.038 111.662 114.554 0.243 0.000 3.069 37 T HA 0.691 5.045 4.350 0.006 0.000 0.252 37 T C 0.643 175.473 174.700 0.217 0.000 1.053 37 T CA 0.454 62.695 62.100 0.235 0.000 0.964 37 T CB 0.520 69.552 68.868 0.273 0.000 1.005 37 T HN 0.645 nan 8.240 nan 0.000 0.532 38 A N 1.059 123.925 122.820 0.076 0.000 2.506 38 A HA 0.762 5.086 4.320 0.006 0.000 0.305 38 A C -1.790 175.324 177.584 -0.784 0.000 1.166 38 A CA -1.214 50.639 52.037 -0.307 0.000 0.638 38 A CB 1.151 19.932 19.000 -0.364 0.000 1.336 38 A HN 0.492 nan 8.150 nan 0.000 0.493 39 Q N -1.001 118.170 119.800 -1.048 0.000 2.482 39 Q HA 0.571 4.914 4.340 0.006 0.000 0.286 39 Q C -0.332 175.139 176.000 -0.883 0.000 1.007 39 Q CA -0.881 54.190 55.803 -1.219 0.000 0.801 39 Q CB 1.264 29.695 28.738 -0.512 0.000 1.455 39 Q HN 0.874 nan 8.270 nan 0.000 0.398 40 L N 1.667 122.536 121.223 -0.590 0.000 2.079 40 L HA -0.152 4.192 4.340 0.006 0.000 0.210 40 L C 1.501 178.353 176.870 -0.031 0.000 1.081 40 L CA 2.871 57.618 54.840 -0.155 0.000 0.752 40 L CB -0.574 41.416 42.059 -0.115 0.000 0.896 40 L HN 0.962 nan 8.230 nan 0.000 0.433 41 D N -1.788 118.529 120.400 -0.138 0.000 2.363 41 D HA -0.161 4.483 4.640 0.006 0.000 0.226 41 D C 1.593 177.763 176.300 -0.216 0.000 1.020 41 D CA 0.510 54.435 54.000 -0.123 0.000 0.892 41 D CB -0.467 40.264 40.800 -0.115 0.000 0.900 41 D HN 0.532 nan 8.370 nan 0.000 0.531 42 Q N -0.960 118.633 119.800 -0.345 0.000 2.444 42 Q HA 0.154 4.498 4.340 0.006 0.000 0.206 42 Q C -0.522 174.932 176.000 -0.910 0.000 0.948 42 Q CA 0.352 55.737 55.803 -0.697 0.000 0.946 42 Q CB 0.134 28.293 28.738 -0.965 0.000 1.027 42 Q HN 0.298 nan 8.270 nan 0.000 0.513 43 F N -0.298 119.526 119.950 -0.209 0.000 2.576 43 F HA 0.343 4.874 4.527 0.006 0.000 0.313 43 F C -0.277 175.479 175.800 -0.075 0.000 1.078 43 F CA -1.387 56.551 58.000 -0.103 0.000 0.921 43 F CB 1.605 40.595 39.000 -0.017 0.000 1.232 43 F HN -0.253 nan 8.300 nan 0.000 0.459 44 D N 1.694 122.172 120.400 0.131 0.000 2.256 44 D HA 0.234 4.878 4.640 0.006 0.000 0.240 44 D C -0.307 176.051 176.300 0.096 0.000 1.062 44 D CA -0.571 53.474 54.000 0.074 0.000 0.832 44 D CB 1.566 42.379 40.800 0.021 0.000 1.135 44 D HN 0.561 nan 8.370 nan 0.000 0.484 45 R N 1.962 122.508 120.500 0.076 0.000 2.390 45 R HA 0.417 4.760 4.340 0.006 0.000 0.291 45 R C 0.106 176.431 176.300 0.042 0.000 1.070 45 R CA -0.265 55.871 56.100 0.060 0.000 1.014 45 R CB 1.141 31.472 30.300 0.051 0.000 1.007 45 R HN 0.377 nan 8.270 nan 0.000 0.466 46 I N 0.498 121.086 120.570 0.030 0.000 3.366 46 I HA 0.220 4.394 4.170 0.006 0.000 0.267 46 I C 0.380 176.506 176.117 0.015 0.000 1.149 46 I CA 0.079 61.395 61.300 0.027 0.000 1.436 46 I CB 0.420 38.442 38.000 0.037 0.000 1.379 46 I HN 0.642 nan 8.210 nan 0.000 0.460 47 K N 0.111 120.507 120.400 -0.006 0.000 2.578 47 K HA 0.279 4.602 4.320 0.006 0.000 0.269 47 K C -1.184 175.404 176.600 -0.021 0.000 0.941 47 K CA -0.476 55.812 56.287 0.001 0.000 0.847 47 K CB 1.960 34.462 32.500 0.002 0.000 1.397 47 K HN -0.190 nan 8.250 nan 0.000 0.422 48 T N 4.013 118.572 114.554 0.009 0.000 2.834 48 T HA 0.180 4.534 4.350 0.006 0.000 0.298 48 T C 1.135 175.830 174.700 -0.008 0.000 0.966 48 T CA 0.007 62.092 62.100 -0.026 0.000 1.141 48 T CB 0.331 69.193 68.868 -0.011 0.000 0.905 48 T HN 0.439 nan 8.240 nan 0.000 0.535 49 L N 2.270 123.406 121.223 -0.145 0.000 2.556 49 L HA 0.411 4.755 4.340 0.006 0.000 0.226 49 L C 1.299 178.087 176.870 -0.136 0.000 1.089 49 L CA -0.083 54.643 54.840 -0.188 0.000 0.864 49 L CB 0.194 41.980 42.059 -0.455 0.000 1.067 49 L HN 0.810 nan 8.230 nan 0.000 0.477 50 G N -1.542 106.954 108.800 -0.506 0.000 2.368 50 G HA2 0.453 4.416 3.960 0.006 0.000 0.293 50 G HA3 0.453 4.416 3.960 0.006 0.000 0.293 50 G C -1.478 172.998 174.900 -0.707 0.000 1.467 50 G CA -0.276 44.371 45.100 -0.756 0.000 0.804 50 G HN -0.280 nan 8.290 nan 0.000 0.535 51 T N -1.511 112.683 114.554 -0.599 0.000 2.816 51 T HA 0.911 5.265 4.350 0.006 0.000 0.299 51 T C -0.040 174.510 174.700 -0.250 0.000 1.230 51 T CA 0.367 62.237 62.100 -0.383 0.000 1.007 51 T CB 1.982 70.644 68.868 -0.343 0.000 1.289 51 T HN 1.935 nan 8.240 nan 0.000 0.508 52 G N -0.036 108.624 108.800 -0.234 0.000 2.495 52 G HA2 0.447 4.410 3.960 0.006 0.000 0.294 52 G HA3 0.447 4.410 3.960 0.006 0.000 0.294 52 G C 0.744 175.502 174.900 -0.236 0.000 1.397 52 G CA 0.190 45.127 45.100 -0.272 0.000 0.790 52 G HN 0.753 nan 8.290 nan 0.000 0.486 53 S N -0.649 114.907 115.700 -0.240 0.000 2.402 53 S HA -0.038 4.435 4.470 0.006 0.000 0.229 53 S C 1.651 176.276 174.600 0.042 0.000 1.021 53 S CA 1.931 60.103 58.200 -0.047 0.000 0.974 53 S CB -0.444 62.818 63.200 0.103 0.000 0.800 53 S HN 0.903 nan 8.310 nan 0.000 0.484 54 F N 0.465 120.395 119.950 -0.035 0.000 2.664 54 F HA 0.777 5.308 4.527 0.006 0.000 0.303 54 F C 1.146 176.886 175.800 -0.101 0.000 1.092 54 F CA -0.576 57.389 58.000 -0.058 0.000 1.305 54 F CB -0.135 38.837 39.000 -0.047 0.000 1.054 54 F HN 0.392 nan 8.300 nan 0.000 0.565 55 G N 0.991 109.711 108.800 -0.134 0.000 2.419 55 G HA2 0.375 4.339 3.960 0.006 0.000 0.061 55 G HA3 0.375 4.339 3.960 0.006 0.000 0.061 55 G C -1.060 173.737 174.900 -0.173 0.000 0.907 55 G CA -0.294 44.727 45.100 -0.130 0.000 1.174 55 G HN 0.507 nan 8.290 nan 0.000 0.468 56 R N -1.422 118.968 120.500 -0.183 0.000 2.829 56 R HA 0.551 4.895 4.340 0.006 0.000 0.283 56 R C -2.320 173.883 176.300 -0.162 0.000 1.013 56 R CA -0.665 55.322 56.100 -0.187 0.000 0.848 56 R CB 0.848 31.052 30.300 -0.159 0.000 1.291 56 R HN 0.832 nan 8.270 nan 0.000 0.496 57 V N 2.321 122.132 119.914 -0.172 0.000 2.448 57 V HA 0.526 4.649 4.120 0.006 0.000 0.295 57 V C -0.023 175.996 176.094 -0.125 0.000 1.025 57 V CA -0.607 61.619 62.300 -0.123 0.000 0.859 57 V CB 1.575 33.336 31.823 -0.104 0.000 0.988 57 V HN 0.601 nan 8.190 nan 0.000 0.431 58 M N 4.766 124.316 119.600 -0.083 0.000 2.456 58 M HA 0.517 5.001 4.480 0.006 0.000 0.324 58 M C -0.920 175.325 176.300 -0.093 0.000 1.124 58 M CA -0.936 54.316 55.300 -0.080 0.000 0.959 58 M CB 2.300 34.877 32.600 -0.038 0.000 1.692 58 M HN 0.474 nan 8.290 nan 0.000 0.444 59 L N 4.315 125.450 121.223 -0.147 0.000 2.410 59 L HA 0.474 4.817 4.340 0.006 0.000 0.273 59 L C -0.627 176.210 176.870 -0.055 0.000 1.144 59 L CA -0.045 54.667 54.840 -0.213 0.000 0.863 59 L CB 0.607 42.468 42.059 -0.330 0.000 1.140 59 L HN 0.548 nan 8.230 nan 0.000 0.463 60 V N 2.363 122.291 119.914 0.024 0.000 3.001 60 V HA 0.659 4.783 4.120 0.006 0.000 0.314 60 V C -0.759 175.432 176.094 0.162 0.000 1.099 60 V CA -1.068 61.303 62.300 0.119 0.000 0.989 60 V CB 1.806 33.717 31.823 0.147 0.000 1.040 60 V HN 0.842 nan 8.190 nan 0.000 0.434 61 K N 1.860 122.335 120.400 0.124 0.000 2.323 61 K HA 0.385 4.709 4.320 0.006 0.000 0.259 61 K C -0.789 175.927 176.600 0.194 0.000 0.947 61 K CA -0.641 55.644 56.287 -0.004 0.000 0.819 61 K CB 0.968 33.353 32.500 -0.191 0.000 1.109 61 K HN 1.094 nan 8.250 nan 0.000 0.429 62 H N 4.731 123.904 119.070 0.171 0.000 2.742 62 H HA 0.079 4.639 4.556 0.006 0.000 0.302 62 H C 0.151 175.401 175.328 -0.131 0.000 1.069 62 H CA 0.591 56.622 56.048 -0.028 0.000 1.446 62 H CB 1.112 30.984 29.762 0.183 0.000 1.462 62 H HN 0.695 nan 8.280 nan 0.000 0.499 63 K N 3.141 123.203 120.400 -0.564 0.000 2.002 63 K HA -0.125 4.198 4.320 0.006 0.000 0.209 63 K C 1.718 178.155 176.600 -0.271 0.000 1.048 63 K CA 1.299 57.378 56.287 -0.347 0.000 0.930 63 K CB 0.288 32.581 32.500 -0.344 0.000 0.714 63 K HN 0.645 nan 8.250 nan 0.000 0.438 64 E N 0.346 120.303 120.200 -0.405 0.000 2.208 64 E HA -0.096 4.258 4.350 0.006 0.000 0.193 64 E C 1.984 178.607 176.600 0.039 0.000 0.988 64 E CA 1.347 57.657 56.400 -0.151 0.000 0.828 64 E CB 0.174 29.791 29.700 -0.139 0.000 0.763 64 E HN 0.346 nan 8.360 nan 0.000 0.478 65 S N -1.424 114.412 115.700 0.226 0.000 2.497 65 S HA 0.231 4.705 4.470 0.006 0.000 0.218 65 S C 1.737 176.421 174.600 0.139 0.000 1.023 65 S CA 0.633 58.967 58.200 0.222 0.000 0.913 65 S CB 0.645 64.023 63.200 0.298 0.000 0.800 65 S HN 0.251 nan 8.310 nan 0.000 0.505 66 G N 1.894 110.759 108.800 0.108 0.000 2.184 66 G HA2 -0.259 3.705 3.960 0.006 0.000 0.264 66 G HA3 -0.259 3.705 3.960 0.006 0.000 0.264 66 G C -0.131 174.769 174.900 0.001 0.000 0.975 66 G CA 0.177 45.296 45.100 0.031 0.000 0.642 66 G HN 0.543 nan 8.290 nan 0.000 0.536 67 N N 0.646 119.393 118.700 0.078 0.000 2.525 67 N HA 0.411 5.155 4.740 0.006 0.000 0.271 67 N C 0.103 175.501 175.510 -0.186 0.000 1.194 67 N CA 0.081 53.108 53.050 -0.037 0.000 0.964 67 N CB 0.360 38.788 38.487 -0.099 0.000 1.126 67 N HN 0.446 nan 8.380 nan 0.000 0.452 68 H N 0.516 119.490 119.070 -0.160 0.000 2.511 68 H HA 0.383 4.942 4.556 0.006 0.000 0.346 68 H C -0.588 174.521 175.328 -0.366 0.000 1.128 68 H CA 0.259 56.236 56.048 -0.119 0.000 1.342 68 H CB 0.557 30.302 29.762 -0.028 0.000 1.470 68 H HN 0.435 nan 8.280 nan 0.000 0.546 69 Y N -0.538 119.934 120.300 0.287 0.000 2.615 69 Y HA 0.567 5.121 4.550 0.006 0.000 0.341 69 Y C -0.559 175.422 175.900 0.135 0.000 1.089 69 Y CA -1.340 56.922 58.100 0.270 0.000 1.049 69 Y CB 1.600 40.242 38.460 0.302 0.000 1.296 69 Y HN 0.701 nan 8.280 nan 0.000 0.470 70 A N 2.453 125.479 122.820 0.342 0.000 2.258 70 A HA 0.614 4.937 4.320 0.006 0.000 0.316 70 A C -0.808 176.856 177.584 0.133 0.000 1.279 70 A CA -0.614 51.531 52.037 0.179 0.000 0.876 70 A CB 0.226 19.368 19.000 0.235 0.000 1.170 70 A HN 0.780 nan 8.150 nan 0.000 0.520 71 M N 4.017 123.644 119.600 0.044 0.000 2.069 71 M HA 0.290 4.774 4.480 0.006 0.000 0.349 71 M C -0.188 176.106 176.300 -0.010 0.000 1.194 71 M CA -0.291 55.007 55.300 -0.003 0.000 1.081 71 M CB 0.298 32.855 32.600 -0.072 0.000 1.500 71 M HN 0.658 nan 8.290 nan 0.000 0.438 72 K N 6.431 126.828 120.400 -0.006 0.000 2.258 72 K HA 0.439 4.763 4.320 0.006 0.000 0.284 72 K C -1.400 175.132 176.600 -0.112 0.000 1.051 72 K CA -0.294 55.964 56.287 -0.048 0.000 0.923 72 K CB 0.630 33.123 32.500 -0.013 0.000 1.046 72 K HN 0.766 nan 8.250 nan 0.000 0.474 73 I N 6.604 127.069 120.570 -0.175 0.000 2.362 73 I HA 0.259 4.433 4.170 0.006 0.000 0.289 73 I C -0.622 175.304 176.117 -0.318 0.000 0.994 73 I CA -0.863 60.231 61.300 -0.343 0.000 1.158 73 I CB 1.292 39.142 38.000 -0.250 0.000 1.315 73 I HN 0.433 nan 8.210 nan 0.000 0.451 74 L N 5.231 126.207 121.223 -0.412 0.000 2.313 74 L HA 0.403 4.747 4.340 0.006 0.000 0.283 74 L C -0.164 176.514 176.870 -0.320 0.000 1.013 74 L CA -0.695 53.994 54.840 -0.252 0.000 0.816 74 L CB 1.728 43.687 42.059 -0.167 0.000 1.236 74 L HN 0.531 nan 8.230 nan 0.000 0.419 75 D N 3.196 123.493 120.400 -0.173 0.000 2.339 75 D HA 0.049 4.693 4.640 0.006 0.000 0.256 75 D C 0.833 177.024 176.300 -0.181 0.000 1.214 75 D CA 0.064 53.962 54.000 -0.169 0.000 0.877 75 D CB 1.268 42.025 40.800 -0.073 0.000 1.111 75 D HN 0.452 nan 8.370 nan 0.000 0.478 76 K N 2.498 122.737 120.400 -0.269 0.000 2.063 76 K HA -0.206 4.118 4.320 0.006 0.000 0.208 76 K C 1.908 178.492 176.600 -0.026 0.000 1.048 76 K CA 1.336 57.456 56.287 -0.277 0.000 0.928 76 K CB 0.148 32.484 32.500 -0.273 0.000 0.713 76 K HN 0.566 nan 8.250 nan 0.000 0.442 77 Q N 0.596 120.387 119.800 -0.015 0.000 2.124 77 Q HA -0.164 4.179 4.340 0.006 0.000 0.202 77 Q C 1.891 177.903 176.000 0.020 0.000 0.977 77 Q CA 1.383 57.198 55.803 0.021 0.000 0.850 77 Q CB -0.044 28.701 28.738 0.012 0.000 0.901 77 Q HN 0.268 nan 8.270 nan 0.000 0.429 78 K N 0.040 120.450 120.400 0.015 0.000 2.103 78 K HA -0.076 4.248 4.320 0.006 0.000 0.204 78 K C 2.114 178.717 176.600 0.006 0.000 1.052 78 K CA 0.945 57.260 56.287 0.047 0.000 0.945 78 K CB 0.008 32.568 32.500 0.099 0.000 0.722 78 K HN -0.007 nan 8.250 nan 0.000 0.443 79 V N 1.114 120.995 119.914 -0.054 0.000 2.255 79 V HA -0.268 3.855 4.120 0.006 0.000 0.247 79 V C 2.262 178.308 176.094 -0.079 0.000 1.051 79 V CA 1.698 63.879 62.300 -0.198 0.000 1.018 79 V CB -0.421 31.338 31.823 -0.108 0.000 0.641 79 V HN 0.086 nan 8.190 nan 0.000 0.445 80 V N -0.553 119.384 119.914 0.039 0.000 2.287 80 V HA -0.254 3.870 4.120 0.006 0.000 0.248 80 V C 2.611 178.697 176.094 -0.015 0.000 1.053 80 V CA 1.846 64.158 62.300 0.019 0.000 1.027 80 V CB -0.736 31.115 31.823 0.047 0.000 0.646 80 V HN 0.449 nan 8.190 nan 0.000 0.447 81 K N 0.006 120.404 120.400 -0.003 0.000 2.063 81 K HA -0.077 4.247 4.320 0.006 0.000 0.208 81 K C 1.837 178.438 176.600 0.000 0.000 1.048 81 K CA 1.425 57.714 56.287 0.004 0.000 0.928 81 K CB -0.512 32.002 32.500 0.023 0.000 0.713 81 K HN 0.418 nan 8.250 nan 0.000 0.442 82 L N 0.817 122.031 121.223 -0.015 0.000 2.627 82 L HA 0.042 4.386 4.340 0.006 0.000 0.233 82 L C 0.121 176.966 176.870 -0.042 0.000 1.144 82 L CA 0.145 54.981 54.840 -0.006 0.000 0.892 82 L CB -0.279 41.792 42.059 0.020 0.000 1.039 82 L HN 0.167 nan 8.230 nan 0.000 0.442 83 K N 0.221 120.583 120.400 -0.063 0.000 3.096 83 K HA -0.199 4.125 4.320 0.006 0.000 0.266 83 K C 0.203 176.733 176.600 -0.117 0.000 1.043 83 K CA 0.173 56.413 56.287 -0.077 0.000 0.758 83 K CB -1.030 31.436 32.500 -0.056 0.000 1.260 83 K HN 0.303 nan 8.250 nan 0.000 0.481 84 Q N -0.364 119.347 119.800 -0.148 0.000 2.189 84 Q HA 0.225 4.568 4.340 0.006 0.000 0.221 84 Q C 1.468 177.438 176.000 -0.049 0.000 0.848 84 Q CA 0.033 55.751 55.803 -0.142 0.000 1.007 84 Q CB 0.239 28.749 28.738 -0.379 0.000 1.116 84 Q HN 0.508 nan 8.270 nan 0.000 0.481 85 I N 0.376 120.916 120.570 -0.050 0.000 2.099 85 I HA -0.317 3.857 4.170 0.006 0.000 0.239 85 I C 2.318 178.460 176.117 0.042 0.000 1.066 85 I CA 1.509 62.801 61.300 -0.013 0.000 1.324 85 I CB -0.021 37.837 38.000 -0.237 0.000 1.037 85 I HN 0.190 nan 8.210 nan 0.000 0.401 86 E N 0.479 120.661 120.200 -0.029 0.000 2.110 86 E HA -0.234 4.119 4.350 0.006 0.000 0.193 86 E C 2.073 178.790 176.600 0.196 0.000 0.988 86 E CA 1.644 58.070 56.400 0.042 0.000 0.804 86 E CB -0.194 29.498 29.700 -0.013 0.000 0.745 86 E HN 0.532 nan 8.360 nan 0.000 0.458 87 H N -1.465 117.687 119.070 0.137 0.000 2.387 87 H HA -0.056 4.504 4.556 0.006 0.000 0.299 87 H C 1.795 177.240 175.328 0.195 0.000 1.090 87 H CA 1.365 57.525 56.048 0.187 0.000 1.332 87 H CB 0.215 30.109 29.762 0.220 0.000 1.386 87 H HN 0.171 nan 8.280 nan 0.000 0.516 88 T N 0.941 115.683 114.554 0.313 0.000 2.821 88 T HA -0.101 4.253 4.350 0.006 0.000 0.267 88 T C 2.146 177.072 174.700 0.377 0.000 1.046 88 T CA 0.731 63.018 62.100 0.310 0.000 1.139 88 T CB -0.154 68.871 68.868 0.261 0.000 0.871 88 T HN 0.220 nan 8.240 nan 0.000 0.454 89 L N 1.018 122.457 121.223 0.360 0.000 2.093 89 L HA -0.101 4.243 4.340 0.006 0.000 0.208 89 L C 2.591 179.598 176.870 0.228 0.000 1.085 89 L CA 0.884 55.907 54.840 0.306 0.000 0.755 89 L CB -0.620 41.568 42.059 0.215 0.000 0.904 89 L HN 0.204 nan 8.230 nan 0.000 0.435 90 N N 0.226 119.086 118.700 0.267 0.000 2.043 90 N HA -0.248 4.496 4.740 0.006 0.000 0.193 90 N C 1.730 177.430 175.510 0.317 0.000 1.037 90 N CA 1.488 54.723 53.050 0.309 0.000 0.851 90 N CB -0.267 38.421 38.487 0.336 0.000 1.027 90 N HN 0.378 nan 8.380 nan 0.000 0.422 91 E N 0.807 121.190 120.200 0.306 0.000 2.070 91 E HA -0.230 4.123 4.350 0.006 0.000 0.197 91 E C 1.864 178.604 176.600 0.234 0.000 1.004 91 E CA 1.303 57.892 56.400 0.315 0.000 0.805 91 E CB 0.065 29.938 29.700 0.289 0.000 0.744 91 E HN 0.142 nan 8.360 nan 0.000 0.451 92 K N 0.792 121.290 120.400 0.164 0.000 2.116 92 K HA -0.133 4.191 4.320 0.006 0.000 0.203 92 K C 2.320 178.901 176.600 -0.031 0.000 1.052 92 K CA 0.967 57.248 56.287 -0.010 0.000 0.952 92 K CB -0.189 32.130 32.500 -0.302 0.000 0.729 92 K HN 0.051 nan 8.250 nan 0.000 0.446 93 R N 0.582 121.097 120.500 0.025 0.000 2.081 93 R HA -0.043 4.300 4.340 0.006 0.000 0.235 93 R C 2.372 178.780 176.300 0.180 0.000 1.131 93 R CA 1.281 57.380 56.100 -0.002 0.000 0.960 93 R CB -0.194 30.042 30.300 -0.106 0.000 0.856 93 R HN 0.169 nan 8.270 nan 0.000 0.436 94 I N 0.508 121.283 120.570 0.342 0.000 2.202 94 I HA -0.277 3.896 4.170 0.006 0.000 0.242 94 I C 2.370 178.633 176.117 0.243 0.000 1.091 94 I CA 0.976 62.558 61.300 0.469 0.000 1.368 94 I CB -0.190 38.129 38.000 0.532 0.000 1.058 94 I HN 0.257 nan 8.210 nan 0.000 0.410 95 L N 0.692 121.950 121.223 0.059 0.000 2.046 95 L HA -0.253 4.091 4.340 0.006 0.000 0.208 95 L C 2.707 179.556 176.870 -0.035 0.000 1.077 95 L CA 1.669 56.430 54.840 -0.132 0.000 0.747 95 L CB -0.406 41.555 42.059 -0.163 0.000 0.896 95 L HN 0.425 nan 8.230 nan 0.000 0.432 96 Q N -0.533 119.261 119.800 -0.009 0.000 2.364 96 Q HA -0.121 4.223 4.340 0.006 0.000 0.209 96 Q C 1.623 177.639 176.000 0.028 0.000 0.977 96 Q CA 1.653 57.446 55.803 -0.017 0.000 0.885 96 Q CB -0.405 28.297 28.738 -0.060 0.000 0.941 96 Q HN 0.376 nan 8.270 nan 0.000 0.464 97 A N 0.625 123.506 122.820 0.101 0.000 2.115 97 A HA 0.338 4.662 4.320 0.006 0.000 0.211 97 A C 0.912 178.701 177.584 0.342 0.000 1.169 97 A CA 0.287 52.399 52.037 0.125 0.000 0.787 97 A CB 0.033 18.971 19.000 -0.103 0.000 0.858 97 A HN 0.328 nan 8.150 nan 0.000 0.474 98 V N -1.608 118.526 119.914 0.366 0.000 2.997 98 V HA 0.698 4.822 4.120 0.006 0.000 0.311 98 V C -0.505 175.759 176.094 0.284 0.000 1.066 98 V CA -0.716 61.850 62.300 0.444 0.000 1.039 98 V CB 1.350 33.413 31.823 0.400 0.000 1.081 98 V HN 0.366 nan 8.190 nan 0.000 0.467 99 N N 1.002 119.884 118.700 0.302 0.000 2.752 99 N HA 0.470 5.213 4.740 0.006 0.000 0.268 99 N C -1.847 173.651 175.510 -0.020 0.000 1.190 99 N CA -0.314 52.808 53.050 0.120 0.000 0.897 99 N CB 1.269 39.836 38.487 0.133 0.000 1.515 99 N HN 0.846 nan 8.380 nan 0.000 0.567 100 F N 3.931 123.711 119.950 -0.284 0.000 2.641 100 F HA 0.567 5.099 4.527 0.007 0.000 0.308 100 F C -1.879 173.710 175.800 -0.351 0.000 1.105 100 F CA -1.773 55.972 58.000 -0.424 0.000 0.964 100 F CB 2.158 40.750 39.000 -0.679 0.000 1.294 100 F HN 0.249 nan 8.300 nan 0.000 0.442 101 P HA -0.082 nan 4.420 nan 0.000 0.219 101 P C 0.486 177.352 177.300 -0.724 0.000 1.146 101 P CA 1.531 64.011 63.100 -1.032 0.000 0.808 101 P CB 0.010 30.696 31.700 -1.689 0.000 0.779 102 F N -1.817 118.106 119.950 -0.045 0.000 2.639 102 F HA 0.268 4.799 4.527 0.006 0.000 0.300 102 F C 0.749 176.643 175.800 0.157 0.000 1.109 102 F CA -0.499 57.556 58.000 0.092 0.000 1.335 102 F CB -0.594 38.502 39.000 0.160 0.000 1.014 102 F HN -0.216 nan 8.300 nan 0.000 0.537 103 L N 0.333 121.698 121.223 0.237 0.000 2.322 103 L HA 0.447 4.790 4.340 0.006 0.000 0.281 103 L C 0.054 177.007 176.870 0.138 0.000 1.014 103 L CA -1.039 53.943 54.840 0.236 0.000 0.815 103 L CB 2.154 44.358 42.059 0.240 0.000 1.247 103 L HN -0.262 nan 8.230 nan 0.000 0.421 104 V N 4.018 124.025 119.914 0.156 0.000 2.763 104 V HA 0.020 4.144 4.120 0.006 0.000 0.306 104 V C 0.294 176.423 176.094 0.057 0.000 1.059 104 V CA 0.018 62.389 62.300 0.117 0.000 1.138 104 V CB 0.888 32.804 31.823 0.154 0.000 0.940 104 V HN 0.673 nan 8.190 nan 0.000 0.489 105 K N 5.209 125.638 120.400 0.049 0.000 2.205 105 K HA 0.383 4.706 4.320 0.006 0.000 0.279 105 K C -0.602 176.007 176.600 0.015 0.000 1.027 105 K CA -0.575 55.722 56.287 0.015 0.000 0.932 105 K CB 1.299 33.803 32.500 0.006 0.000 1.032 105 K HN 0.565 nan 8.250 nan 0.000 0.466 106 L N 3.973 125.183 121.223 -0.022 0.000 2.325 106 L HA 0.054 4.398 4.340 0.006 0.000 0.284 106 L C 0.815 177.623 176.870 -0.103 0.000 1.089 106 L CA 0.646 55.469 54.840 -0.028 0.000 0.836 106 L CB 0.390 42.427 42.059 -0.036 0.000 1.184 106 L HN 0.649 nan 8.230 nan 0.000 0.444 107 E N 4.742 124.838 120.200 -0.173 0.000 2.140 107 E HA 0.105 4.458 4.350 0.006 0.000 0.191 107 E C -0.449 175.634 176.600 -0.861 0.000 0.973 107 E CA 0.904 56.976 56.400 -0.546 0.000 0.829 107 E CB 0.203 29.486 29.700 -0.695 0.000 0.781 107 E HN 0.522 nan 8.360 nan 0.000 0.466 108 F N -0.372 119.576 119.950 -0.004 0.000 2.662 108 F HA 0.347 4.877 4.527 0.006 0.000 0.312 108 F C -0.185 175.692 175.800 0.128 0.000 1.113 108 F CA -1.119 56.934 58.000 0.089 0.000 0.951 108 F CB 1.905 41.023 39.000 0.197 0.000 1.344 108 F HN -0.268 nan 8.300 nan 0.000 0.462 109 S N 1.100 117.052 115.700 0.419 0.000 2.541 109 S HA 0.927 5.401 4.470 0.006 0.000 0.271 109 S C -1.341 173.555 174.600 0.493 0.000 1.133 109 S CA -0.676 57.701 58.200 0.296 0.000 0.876 109 S CB 2.252 65.463 63.200 0.018 0.000 1.105 109 S HN 1.065 nan 8.310 nan 0.000 0.470 110 F N -1.062 119.128 119.950 0.400 0.000 3.122 110 F HA 0.821 5.352 4.527 0.006 0.000 0.325 110 F C -1.705 174.376 175.800 0.468 0.000 1.162 110 F CA -1.170 57.045 58.000 0.359 0.000 0.876 110 F CB 0.837 39.941 39.000 0.172 0.000 1.429 110 F HN 0.898 nan 8.300 nan 0.000 0.484 111 K N -0.135 120.562 120.400 0.494 0.000 2.533 111 K HA 0.746 5.070 4.320 0.006 0.000 0.272 111 K C -2.266 174.544 176.600 0.351 0.000 0.985 111 K CA -0.727 55.731 56.287 0.285 0.000 0.876 111 K CB 2.965 35.498 32.500 0.055 0.000 1.452 111 K HN 0.814 nan 8.250 nan 0.000 0.439 112 D N -0.682 119.885 120.400 0.277 0.000 2.837 112 D HA 0.150 4.793 4.640 0.006 0.000 0.294 112 D C 0.128 176.496 176.300 0.114 0.000 1.158 112 D CA -0.728 53.404 54.000 0.220 0.000 1.073 112 D CB 0.089 41.047 40.800 0.263 0.000 1.419 112 D HN 0.649 nan 8.370 nan 0.000 0.584 113 N N -1.005 117.749 118.700 0.091 0.000 2.205 113 N HA -0.116 4.628 4.740 0.006 0.000 0.186 113 N C 1.022 176.546 175.510 0.023 0.000 1.015 113 N CA 1.392 54.474 53.050 0.054 0.000 0.862 113 N CB 0.027 38.542 38.487 0.048 0.000 0.986 113 N HN 0.213 nan 8.380 nan 0.000 0.429 114 S N -0.797 114.911 115.700 0.014 0.000 2.599 114 S HA 0.185 4.659 4.470 0.006 0.000 0.236 114 S C 0.108 174.624 174.600 -0.141 0.000 1.077 114 S CA -0.163 58.014 58.200 -0.038 0.000 0.906 114 S CB 0.426 63.620 63.200 -0.011 0.000 0.804 114 S HN 0.246 nan 8.310 nan 0.000 0.497 115 N N 0.672 119.262 118.700 -0.184 0.000 2.380 115 N HA 0.529 5.273 4.740 0.006 0.000 0.290 115 N C -1.410 173.714 175.510 -0.642 0.000 1.236 115 N CA -0.452 52.309 53.050 -0.481 0.000 0.780 115 N CB 1.465 39.511 38.487 -0.734 0.000 1.438 115 N HN 0.070 nan 8.380 nan 0.000 0.491 116 L N 1.048 121.729 121.223 -0.903 0.000 2.325 116 L HA 0.528 4.872 4.340 0.006 0.000 0.278 116 L C -1.123 175.173 176.870 -0.957 0.000 1.023 116 L CA -0.788 53.452 54.840 -1.001 0.000 0.811 116 L CB 0.757 42.009 42.059 -1.346 0.000 1.249 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 Y N 2.176 122.175 120.300 -0.501 0.000 2.391 117 Y HA 0.594 5.147 4.550 0.006 0.000 0.341 117 Y C -0.221 175.545 175.900 -0.223 0.000 0.965 117 Y CA -0.653 57.132 58.100 -0.525 0.000 1.067 117 Y CB 2.070 39.765 38.460 -1.274 0.000 1.199 117 Y HN 0.405 nan 8.280 nan 0.000 0.450 118 M N 4.121 123.744 119.600 0.038 0.000 2.142 118 M HA 0.504 4.988 4.480 0.006 0.000 0.299 118 M C -1.460 174.883 176.300 0.071 0.000 0.960 118 M CA -0.785 54.572 55.300 0.094 0.000 0.920 118 M CB 1.817 34.492 32.600 0.125 0.000 1.541 118 M HN 0.315 nan 8.290 nan 0.000 0.429 119 V N 4.559 124.538 119.914 0.108 0.000 2.347 119 V HA 0.466 4.590 4.120 0.006 0.000 0.280 119 V C -0.227 175.949 176.094 0.138 0.000 1.021 119 V CA -0.418 61.953 62.300 0.118 0.000 0.847 119 V CB 1.346 33.265 31.823 0.160 0.000 0.990 119 V HN 0.837 nan 8.190 nan 0.000 0.444 120 M N 3.116 122.832 119.600 0.192 0.000 2.706 120 M HA 0.467 4.950 4.480 0.006 0.000 0.304 120 M C 0.193 176.724 176.300 0.386 0.000 1.217 120 M CA -0.488 54.941 55.300 0.214 0.000 0.922 120 M CB 1.516 34.229 32.600 0.188 0.000 1.637 120 M HN 0.717 nan 8.290 nan 0.000 0.492 121 E N 0.373 120.765 120.200 0.320 0.000 2.414 121 E HA -0.008 4.346 4.350 0.006 0.000 0.263 121 E C -1.272 175.514 176.600 0.310 0.000 1.000 121 E CA -0.174 56.422 56.400 0.327 0.000 0.914 121 E CB 0.088 29.900 29.700 0.187 0.000 0.948 121 E HN 0.464 nan 8.360 nan 0.000 0.444 122 Y N 3.088 123.479 120.300 0.151 0.000 2.393 122 Y HA 0.233 4.787 4.550 0.006 0.000 0.338 122 Y C -0.879 175.111 175.900 0.150 0.000 1.029 122 Y CA -1.056 57.124 58.100 0.134 0.000 1.239 122 Y CB 0.672 39.194 38.460 0.103 0.000 1.170 122 Y HN 0.306 nan 8.280 nan 0.000 0.515 123 V N 8.184 127.963 119.914 -0.224 0.000 2.293 123 V HA 0.372 4.496 4.120 0.006 0.000 0.275 123 V C 0.803 176.715 176.094 -0.303 0.000 1.021 123 V CA 0.071 62.266 62.300 -0.175 0.000 0.815 123 V CB 0.346 32.211 31.823 0.069 0.000 1.025 123 V HN 1.004 nan 8.190 nan 0.000 0.448 124 A N 3.655 126.191 122.820 -0.473 0.000 2.167 124 A HA 0.166 4.489 4.320 0.006 0.000 0.214 124 A C 2.122 179.771 177.584 0.108 0.000 1.151 124 A CA 1.094 52.938 52.037 -0.321 0.000 0.735 124 A CB -0.175 18.719 19.000 -0.176 0.000 0.802 124 A HN 0.889 nan 8.150 nan 0.000 0.467 125 G N -0.772 108.061 108.800 0.054 0.000 2.679 125 G HA2 0.384 4.348 3.960 0.006 0.000 0.212 125 G HA3 0.384 4.348 3.960 0.006 0.000 0.212 125 G C 1.027 175.978 174.900 0.085 0.000 1.137 125 G CA 0.652 45.798 45.100 0.076 0.000 0.787 125 G HN 1.596 nan 8.290 nan 0.000 0.534 126 G N -0.372 108.310 108.800 -0.197 0.000 2.760 126 G HA2 -0.173 3.791 3.960 0.006 0.000 0.246 126 G HA3 -0.173 3.791 3.960 0.006 0.000 0.246 126 G C -0.396 174.457 174.900 -0.078 0.000 1.359 126 G CA -0.384 44.308 45.100 -0.680 0.000 0.861 126 G HN 0.479 nan 8.290 nan 0.000 0.541 127 E N -0.250 119.917 120.200 -0.055 0.000 2.354 127 E HA 0.324 4.678 4.350 0.006 0.000 0.269 127 E C 1.701 178.449 176.600 0.247 0.000 1.036 127 E CA -0.059 56.436 56.400 0.159 0.000 0.876 127 E CB 1.006 30.837 29.700 0.220 0.000 1.009 127 E HN 0.559 nan 8.360 nan 0.000 0.416 128 M N 3.357 123.100 119.600 0.238 0.000 2.144 128 M HA -0.201 4.283 4.480 0.006 0.000 0.260 128 M C 1.713 178.174 176.300 0.268 0.000 1.067 128 M CA 1.607 57.066 55.300 0.266 0.000 1.095 128 M CB -0.096 32.574 32.600 0.118 0.000 1.365 128 M HN 0.721 nan 8.290 nan 0.000 0.406 129 F N 0.675 120.684 119.950 0.098 0.000 2.091 129 F HA -0.265 4.266 4.527 0.006 0.000 0.299 129 F C 2.186 177.993 175.800 0.013 0.000 1.103 129 F CA 2.273 60.304 58.000 0.053 0.000 1.228 129 F CB -0.563 38.470 39.000 0.055 0.000 0.984 129 F HN 0.168 nan 8.300 nan 0.000 0.477 130 S N -0.195 115.574 115.700 0.114 0.000 2.359 130 S HA -0.259 4.215 4.470 0.006 0.000 0.223 130 S C 1.875 176.336 174.600 -0.232 0.000 1.039 130 S CA 1.572 59.714 58.200 -0.097 0.000 1.042 130 S CB -0.794 62.280 63.200 -0.210 0.000 0.915 130 S HN 0.558 nan 8.310 nan 0.000 0.439 131 H N 0.309 119.394 119.070 0.025 0.000 2.357 131 H HA 0.018 4.577 4.556 0.006 0.000 0.301 131 H C 2.264 177.589 175.328 -0.005 0.000 1.082 131 H CA 1.235 57.299 56.048 0.026 0.000 1.342 131 H CB -0.657 29.129 29.762 0.041 0.000 1.389 131 H HN 0.222 nan 8.280 nan 0.000 0.511 132 L N 1.315 122.559 121.223 0.035 0.000 2.017 132 L HA -0.129 4.215 4.340 0.006 0.000 0.208 132 L C 2.448 179.094 176.870 -0.372 0.000 1.073 132 L CA 1.479 56.093 54.840 -0.376 0.000 0.745 132 L CB -0.306 41.427 42.059 -0.543 0.000 0.894 132 L HN -0.026 nan 8.230 nan 0.000 0.432 133 R N -0.492 119.755 120.500 -0.422 0.000 2.075 133 R HA -0.121 4.222 4.340 0.006 0.000 0.232 133 R C 2.374 178.550 176.300 -0.207 0.000 1.126 133 R CA 1.432 57.307 56.100 -0.375 0.000 0.963 133 R CB -0.692 29.304 30.300 -0.508 0.000 0.858 133 R HN 0.440 nan 8.270 nan 0.000 0.435 134 R N 0.776 121.181 120.500 -0.158 0.000 2.070 134 R HA -0.052 4.292 4.340 0.006 0.000 0.232 134 R C 2.288 178.556 176.300 -0.053 0.000 1.138 134 R CA 1.515 57.567 56.100 -0.080 0.000 0.936 134 R CB -0.269 30.003 30.300 -0.048 0.000 0.839 134 R HN 0.124 nan 8.270 nan 0.000 0.429 135 I N -0.705 119.842 120.570 -0.038 0.000 2.546 135 I HA -0.031 4.143 4.170 0.006 0.000 0.255 135 I C 1.764 177.847 176.117 -0.057 0.000 1.163 135 I CA 1.127 62.418 61.300 -0.015 0.000 1.457 135 I CB 0.047 38.074 38.000 0.046 0.000 1.092 135 I HN 0.712 nan 8.210 nan 0.000 0.434 136 G N 1.379 110.105 108.800 -0.123 0.000 3.047 136 G HA2 -0.205 3.759 3.960 0.006 0.000 0.203 136 G HA3 -0.205 3.759 3.960 0.006 0.000 0.203 136 G C 0.423 175.198 174.900 -0.209 0.000 1.444 136 G CA 0.019 45.038 45.100 -0.134 0.000 1.020 136 G HN 0.451 nan 8.290 nan 0.000 0.563 137 R N -0.910 119.463 120.500 -0.210 0.000 2.716 137 R HA 0.699 5.043 4.340 0.006 0.000 0.271 137 R C -1.556 174.646 176.300 -0.164 0.000 1.028 137 R CA -1.014 54.901 56.100 -0.308 0.000 0.883 137 R CB 0.527 30.718 30.300 -0.182 0.000 1.250 137 R HN 0.267 nan 8.270 nan 0.000 0.465 138 F N 1.047 120.893 119.950 -0.173 0.000 2.422 138 F HA 0.425 4.956 4.527 0.006 0.000 0.333 138 F C 1.012 176.743 175.800 -0.114 0.000 1.095 138 F CA -1.291 56.556 58.000 -0.255 0.000 1.038 138 F CB 1.859 40.557 39.000 -0.503 0.000 1.156 138 F HN 0.737 nan 8.300 nan 0.000 0.483 139 S N 1.002 116.791 115.700 0.148 0.000 2.580 139 S HA 0.057 4.531 4.470 0.006 0.000 0.266 139 S C 0.972 175.629 174.600 0.095 0.000 1.354 139 S CA -0.405 57.841 58.200 0.077 0.000 1.008 139 S CB 0.549 63.774 63.200 0.042 0.000 0.898 139 S HN 0.693 nan 8.310 nan 0.000 0.555 140 E N 1.297 121.540 120.200 0.071 0.000 2.077 140 E HA -0.100 4.253 4.350 0.006 0.000 0.193 140 E C -0.768 175.823 176.600 -0.014 0.000 0.989 140 E CA 1.357 57.836 56.400 0.130 0.000 0.800 140 E CB -1.364 28.447 29.700 0.185 0.000 0.746 140 E HN 0.594 nan 8.360 nan 0.000 0.452 141 P HA -0.188 nan 4.420 nan 0.000 0.215 141 P C 1.113 178.326 177.300 -0.144 0.000 1.153 141 P CA 1.337 64.319 63.100 -0.198 0.000 0.853 141 P CB -0.077 31.510 31.700 -0.189 0.000 0.788 142 H N -0.607 118.329 119.070 -0.223 0.000 2.326 142 H HA -0.062 4.498 4.556 0.006 0.000 0.301 142 H C 1.878 177.046 175.328 -0.267 0.000 1.081 142 H CA 1.183 57.018 56.048 -0.355 0.000 1.334 142 H CB -0.155 29.417 29.762 -0.316 0.000 1.385 142 H HN -0.015 nan 8.280 nan 0.000 0.504 143 A N 1.273 124.176 122.820 0.138 0.000 1.933 143 A HA -0.185 4.139 4.320 0.006 0.000 0.218 143 A C 2.402 180.165 177.584 0.298 0.000 1.175 143 A CA 1.520 53.739 52.037 0.305 0.000 0.628 143 A CB -0.629 18.578 19.000 0.346 0.000 0.814 143 A HN 0.494 nan 8.150 nan 0.000 0.444 144 R N -1.617 118.930 120.500 0.079 0.000 2.092 144 R HA -0.126 4.218 4.340 0.006 0.000 0.231 144 R C 1.974 178.265 176.300 -0.015 0.000 1.119 144 R CA 1.632 57.615 56.100 -0.194 0.000 0.970 144 R CB -0.458 29.254 30.300 -0.979 0.000 0.864 144 R HN 0.487 nan 8.270 nan 0.000 0.440 145 F N 0.897 120.682 119.950 -0.274 0.000 2.095 145 F HA -0.270 4.261 4.527 0.007 0.000 0.298 145 F C 1.511 177.187 175.800 -0.205 0.000 1.104 145 F CA 1.562 59.359 58.000 -0.337 0.000 1.232 145 F CB -0.514 38.169 39.000 -0.529 0.000 0.987 145 F HN -0.011 nan 8.300 nan 0.000 0.475 146 Y N 0.659 120.943 120.300 -0.027 0.000 2.145 146 Y HA -0.098 4.456 4.550 0.006 0.000 0.286 146 Y C 2.725 178.584 175.900 -0.069 0.000 1.145 146 Y CA 0.717 58.729 58.100 -0.146 0.000 1.148 146 Y CB -1.734 36.768 38.460 0.070 0.000 0.981 146 Y HN 0.185 nan 8.280 nan 0.000 0.507 147 A N 0.343 123.352 122.820 0.315 0.000 1.892 147 A HA -0.214 4.109 4.320 0.006 0.000 0.218 147 A C 2.551 180.331 177.584 0.327 0.000 1.188 147 A CA 2.422 54.699 52.037 0.400 0.000 0.631 147 A CB -1.340 18.079 19.000 0.698 0.000 0.822 147 A HN 0.415 nan 8.150 nan 0.000 0.447 148 A N -0.761 122.197 122.820 0.230 0.000 1.940 148 A HA -0.262 4.062 4.320 0.006 0.000 0.219 148 A C 2.105 179.722 177.584 0.056 0.000 1.176 148 A CA 1.867 53.913 52.037 0.015 0.000 0.631 148 A CB -0.616 18.100 19.000 -0.473 0.000 0.814 148 A HN 0.704 nan 8.150 nan 0.000 0.446 149 Q N -0.689 118.967 119.800 -0.240 0.000 2.119 149 Q HA -0.096 4.248 4.340 0.006 0.000 0.201 149 Q C 1.947 177.871 176.000 -0.127 0.000 0.972 149 Q CA 1.232 56.758 55.803 -0.463 0.000 0.847 149 Q CB -0.258 27.828 28.738 -1.087 0.000 0.903 149 Q HN 0.605 nan 8.270 nan 0.000 0.433 150 I N 0.209 120.706 120.570 -0.122 0.000 2.252 150 I HA -0.201 3.972 4.170 0.006 0.000 0.245 150 I C 2.299 178.280 176.117 -0.227 0.000 1.102 150 I CA 1.017 62.148 61.300 -0.282 0.000 1.385 150 I CB -1.155 36.650 38.000 -0.325 0.000 1.064 150 I HN 0.061 nan 8.210 nan 0.000 0.414 151 V N 1.234 121.218 119.914 0.118 0.000 2.282 151 V HA -0.280 3.844 4.120 0.006 0.000 0.249 151 V C 2.635 178.906 176.094 0.296 0.000 1.057 151 V CA 1.727 64.227 62.300 0.334 0.000 1.032 151 V CB -0.607 31.382 31.823 0.276 0.000 0.645 151 V HN 0.331 nan 8.190 nan 0.000 0.447 152 L N -0.593 120.835 121.223 0.341 0.000 2.093 152 L HA -0.140 4.204 4.340 0.006 0.000 0.208 152 L C 2.603 179.629 176.870 0.260 0.000 1.085 152 L CA 1.769 56.858 54.840 0.415 0.000 0.755 152 L CB -0.919 41.590 42.059 0.749 0.000 0.904 152 L HN 0.356 nan 8.230 nan 0.000 0.435 153 T N -0.350 114.356 114.554 0.254 0.000 2.746 153 T HA -0.126 4.228 4.350 0.006 0.000 0.267 153 T C 1.659 176.363 174.700 0.007 0.000 1.039 153 T CA 1.196 63.312 62.100 0.026 0.000 1.142 153 T CB -0.201 68.759 68.868 0.153 0.000 0.866 153 T HN 0.068 nan 8.240 nan 0.000 0.444 154 F N 1.504 121.323 119.950 -0.218 0.000 2.206 154 F HA 0.107 4.638 4.527 0.007 0.000 0.298 154 F C 2.430 177.925 175.800 -0.508 0.000 1.090 154 F CA 0.077 57.700 58.000 -0.627 0.000 1.323 154 F CB -0.992 37.378 39.000 -1.050 0.000 1.028 154 F HN 0.278 nan 8.300 nan 0.000 0.492 155 E N -0.439 119.839 120.200 0.130 0.000 2.049 155 E HA -0.324 4.030 4.350 0.006 0.000 0.198 155 E C 2.307 178.921 176.600 0.022 0.000 1.007 155 E CA 1.735 58.223 56.400 0.148 0.000 0.809 155 E CB -0.537 29.259 29.700 0.161 0.000 0.749 155 E HN 0.437 nan 8.360 nan 0.000 0.450 156 Y N 1.067 121.228 120.300 -0.232 0.000 2.114 156 Y HA -0.219 4.335 4.550 0.007 0.000 0.284 156 Y C 2.025 177.781 175.900 -0.239 0.000 1.143 156 Y CA 1.913 59.819 58.100 -0.322 0.000 1.135 156 Y CB -0.364 37.559 38.460 -0.894 0.000 0.980 156 Y HN 0.029 nan 8.280 nan 0.000 0.499 157 L N -0.540 120.534 121.223 -0.248 0.000 2.012 157 L HA -0.293 4.051 4.340 0.006 0.000 0.210 157 L C 2.446 179.189 176.870 -0.212 0.000 1.073 157 L CA 2.003 56.687 54.840 -0.261 0.000 0.748 157 L CB -0.900 41.152 42.059 -0.011 0.000 0.891 157 L HN 0.388 nan 8.230 nan 0.000 0.431 158 H N -1.052 117.899 119.070 -0.198 0.000 2.457 158 H HA -0.114 4.446 4.556 0.007 0.000 0.294 158 H C 2.481 177.693 175.328 -0.194 0.000 1.064 158 H CA 0.973 56.916 56.048 -0.176 0.000 1.330 158 H CB 0.139 29.857 29.762 -0.075 0.000 1.395 158 H HN 0.420 nan 8.280 nan 0.000 0.541 159 S N 0.811 116.447 115.700 -0.107 0.000 2.481 159 S HA -0.034 4.439 4.470 0.006 0.000 0.231 159 S C 1.582 176.010 174.600 -0.285 0.000 0.996 159 S CA 0.463 58.569 58.200 -0.157 0.000 0.942 159 S CB -0.232 62.879 63.200 -0.147 0.000 0.768 159 S HN 0.340 nan 8.310 nan 0.000 0.520 160 L N 1.253 122.203 121.223 -0.455 0.000 2.653 160 L HA 0.256 4.600 4.340 0.006 0.000 0.231 160 L C -0.184 176.404 176.870 -0.469 0.000 1.153 160 L CA -0.060 54.406 54.840 -0.624 0.000 0.933 160 L CB -0.557 40.775 42.059 -1.211 0.000 1.175 160 L HN 0.137 nan 8.230 nan 0.000 0.473 161 D N 0.364 120.588 120.400 -0.294 0.000 2.945 161 D HA -0.175 4.469 4.640 0.006 0.000 0.225 161 D C -0.027 176.141 176.300 -0.220 0.000 1.158 161 D CA 0.828 54.693 54.000 -0.224 0.000 0.805 161 D CB -1.343 39.334 40.800 -0.204 0.000 1.098 161 D HN 0.313 nan 8.370 nan 0.000 0.426 162 L N 0.518 121.614 121.223 -0.212 0.000 2.307 162 L HA 0.516 4.860 4.340 0.006 0.000 0.282 162 L C 0.915 177.764 176.870 -0.034 0.000 1.051 162 L CA -0.611 54.163 54.840 -0.109 0.000 0.804 162 L CB 1.329 43.335 42.059 -0.088 0.000 1.197 162 L HN -0.119 nan 8.230 nan 0.000 0.431 163 I N 1.646 122.191 120.570 -0.041 0.000 2.441 163 I HA 0.127 4.300 4.170 0.006 0.000 0.295 163 I C 0.027 176.140 176.117 -0.006 0.000 0.994 163 I CA -0.460 60.799 61.300 -0.068 0.000 1.144 163 I CB 2.047 39.981 38.000 -0.110 0.000 1.314 163 I HN 0.589 nan 8.210 nan 0.000 0.445 164 Y N 5.538 125.727 120.300 -0.186 0.000 2.230 164 Y HA 0.086 4.639 4.550 0.006 0.000 0.294 164 Y C 1.462 177.300 175.900 -0.103 0.000 1.120 164 Y CA 0.940 58.917 58.100 -0.205 0.000 1.129 164 Y CB 0.237 38.559 38.460 -0.231 0.000 1.040 164 Y HN 0.549 nan 8.280 nan 0.000 0.519 165 R N -0.385 119.939 120.500 -0.293 0.000 3.954 165 R HA -0.222 4.122 4.340 0.006 0.000 0.422 165 R C -0.557 175.614 176.300 -0.216 0.000 1.091 165 R CA 1.116 57.089 56.100 -0.211 0.000 1.168 165 R CB -2.044 28.185 30.300 -0.119 0.000 1.752 165 R HN 0.393 nan 8.270 nan 0.000 0.547 166 D N 0.172 120.263 120.400 -0.516 0.000 2.865 166 D HA 0.138 4.782 4.640 0.006 0.000 0.347 166 D C -0.792 175.547 176.300 0.064 0.000 1.498 166 D CA -0.436 53.444 54.000 -0.201 0.000 0.787 166 D CB 0.376 41.056 40.800 -0.199 0.000 1.190 166 D HN 0.057 nan 8.370 nan 0.000 0.445 167 L N 2.294 123.703 121.223 0.310 0.000 2.513 167 L HA 0.236 4.580 4.340 0.006 0.000 0.272 167 L C -0.095 176.678 176.870 -0.161 0.000 1.187 167 L CA 0.996 56.056 54.840 0.367 0.000 0.895 167 L CB -0.193 42.178 42.059 0.519 0.000 1.147 167 L HN 0.194 nan 8.230 nan 0.000 0.483 168 K N 2.745 123.040 120.400 -0.174 0.000 2.660 168 K HA 0.382 4.706 4.320 0.006 0.000 0.285 168 K C -2.806 173.771 176.600 -0.039 0.000 0.997 168 K CA -1.403 54.614 56.287 -0.451 0.000 0.861 168 K CB 0.549 32.714 32.500 -0.559 0.000 1.469 168 K HN 0.038 nan 8.250 nan 0.000 0.395 169 P HA -0.180 nan 4.420 nan 0.000 0.217 169 P C 0.333 177.771 177.300 0.230 0.000 1.148 169 P CA 1.370 64.592 63.100 0.203 0.000 0.828 169 P CB 0.150 32.020 31.700 0.284 0.000 0.783 170 E N -1.009 119.294 120.200 0.171 0.000 2.265 170 E HA -0.120 4.234 4.350 0.006 0.000 0.196 170 E C 1.099 177.756 176.600 0.094 0.000 0.996 170 E CA 0.889 57.328 56.400 0.065 0.000 0.832 170 E CB -0.631 28.999 29.700 -0.117 0.000 0.756 170 E HN 0.258 nan 8.360 nan 0.000 0.491 171 N N -0.331 118.430 118.700 0.102 0.000 2.214 171 N HA 0.142 4.886 4.740 0.006 0.000 0.214 171 N C -0.774 174.826 175.510 0.149 0.000 1.132 171 N CA 0.123 53.256 53.050 0.139 0.000 0.856 171 N CB 0.640 39.235 38.487 0.179 0.000 1.020 171 N HN 0.088 nan 8.380 nan 0.000 0.509 172 L N 1.368 122.666 121.223 0.126 0.000 2.319 172 L HA 0.488 4.831 4.340 0.006 0.000 0.281 172 L C -0.382 176.553 176.870 0.108 0.000 1.005 172 L CA -0.507 54.387 54.840 0.089 0.000 0.828 172 L CB 1.618 43.692 42.059 0.025 0.000 1.227 172 L HN -0.241 nan 8.230 nan 0.000 0.415 173 L N 3.963 125.262 121.223 0.127 0.000 2.344 173 L HA 0.546 4.889 4.340 0.006 0.000 0.272 173 L C -0.342 176.594 176.870 0.110 0.000 1.035 173 L CA -0.886 54.042 54.840 0.148 0.000 0.807 173 L CB 1.947 44.122 42.059 0.192 0.000 1.237 173 L HN 0.383 nan 8.230 nan 0.000 0.442 174 I N 1.539 122.178 120.570 0.116 0.000 2.339 174 I HA 0.210 4.384 4.170 0.006 0.000 0.290 174 I C -0.153 176.023 176.117 0.097 0.000 0.994 174 I CA -0.626 60.737 61.300 0.104 0.000 1.191 174 I CB 1.021 39.082 38.000 0.102 0.000 1.343 174 I HN 0.587 nan 8.210 nan 0.000 0.458 175 D N 5.009 125.481 120.400 0.119 0.000 2.478 175 D HA 0.117 4.760 4.640 0.006 0.000 0.269 175 D C 0.560 176.887 176.300 0.044 0.000 1.232 175 D CA -0.345 53.705 54.000 0.083 0.000 1.059 175 D CB 0.693 41.553 40.800 0.099 0.000 1.104 175 D HN 0.453 nan 8.370 nan 0.000 0.566 176 Q N -1.375 118.424 119.800 -0.001 0.000 2.369 176 Q HA -0.082 4.262 4.340 0.006 0.000 0.206 176 Q C 1.449 177.417 176.000 -0.054 0.000 0.963 176 Q CA 0.837 56.602 55.803 -0.065 0.000 0.894 176 Q CB 0.031 28.673 28.738 -0.159 0.000 0.965 176 Q HN 0.528 nan 8.270 nan 0.000 0.475 177 Q N -1.076 118.744 119.800 0.033 0.000 2.360 177 Q HA 0.071 4.415 4.340 0.006 0.000 0.202 177 Q C 0.762 176.901 176.000 0.231 0.000 0.915 177 Q CA 0.439 56.315 55.803 0.122 0.000 0.943 177 Q CB 0.797 29.633 28.738 0.163 0.000 1.064 177 Q HN 0.524 nan 8.270 nan 0.000 0.511 178 G N 0.361 109.250 108.800 0.149 0.000 2.179 178 G HA2 -0.295 3.668 3.960 0.006 0.000 0.260 178 G HA3 -0.295 3.668 3.960 0.006 0.000 0.260 178 G C -0.253 174.846 174.900 0.332 0.000 0.977 178 G CA -0.007 45.172 45.100 0.131 0.000 0.641 178 G HN 0.287 nan 8.290 nan 0.000 0.533 179 Y N -0.179 120.280 120.300 0.265 0.000 2.374 179 Y HA 0.663 5.217 4.550 0.006 0.000 0.322 179 Y C 1.062 177.058 175.900 0.159 0.000 1.275 179 Y CA -1.174 57.072 58.100 0.242 0.000 1.307 179 Y CB 0.620 39.201 38.460 0.203 0.000 1.282 179 Y HN 0.023 nan 8.280 nan 0.000 0.509 180 I N 2.195 122.885 120.570 0.200 0.000 2.472 180 I HA 0.175 4.349 4.170 0.006 0.000 0.290 180 I C -0.402 175.844 176.117 0.216 0.000 1.016 180 I CA -0.929 60.425 61.300 0.090 0.000 1.348 180 I CB 0.994 38.951 38.000 -0.071 0.000 1.417 180 I HN 0.489 nan 8.210 nan 0.000 0.521 181 Q N 5.099 125.003 119.800 0.174 0.000 2.310 181 Q HA 0.412 4.756 4.340 0.006 0.000 0.270 181 Q C -0.987 175.120 176.000 0.177 0.000 1.025 181 Q CA -0.728 55.196 55.803 0.202 0.000 0.772 181 Q CB 2.782 31.626 28.738 0.177 0.000 1.253 181 Q HN 0.294 nan 8.270 nan 0.000 0.450 182 V N 2.331 122.363 119.914 0.197 0.000 2.488 182 V HA 0.344 4.468 4.120 0.006 0.000 0.277 182 V C 0.561 176.837 176.094 0.305 0.000 1.046 182 V CA 0.163 62.563 62.300 0.168 0.000 0.986 182 V CB 1.313 33.161 31.823 0.042 0.000 0.989 182 V HN 0.763 nan 8.190 nan 0.000 0.475 183 T N 2.516 117.251 114.554 0.302 0.000 2.883 183 T HA 0.486 4.840 4.350 0.006 0.000 0.284 183 T C -0.689 174.267 174.700 0.427 0.000 1.041 183 T CA -0.207 62.112 62.100 0.365 0.000 1.007 183 T CB 1.248 70.269 68.868 0.255 0.000 1.220 183 T HN 0.897 nan 8.240 nan 0.000 0.552 184 D N 0.567 121.212 120.400 0.408 0.000 3.830 184 D HA -0.147 4.497 4.640 0.006 0.000 0.247 184 D C -0.658 175.854 176.300 0.354 0.000 1.073 184 D CA 0.303 54.481 54.000 0.297 0.000 1.116 184 D CB -1.254 39.621 40.800 0.125 0.000 0.909 184 D HN 0.413 nan 8.370 nan 0.000 0.418 185 F N 0.757 120.817 119.950 0.183 0.000 2.660 185 F HA 0.357 4.888 4.527 0.006 0.000 0.297 185 F C 2.230 178.055 175.800 0.043 0.000 1.132 185 F CA 0.306 58.423 58.000 0.194 0.000 1.372 185 F CB 0.374 39.528 39.000 0.256 0.000 1.003 185 F HN 0.380 nan 8.300 nan 0.000 0.524 186 G N -0.180 108.619 108.800 -0.000 0.000 2.475 186 G HA2 -0.285 3.679 3.960 0.006 0.000 0.220 186 G HA3 -0.285 3.679 3.960 0.006 0.000 0.220 186 G C 1.174 175.913 174.900 -0.268 0.000 1.125 186 G CA 0.925 45.932 45.100 -0.156 0.000 0.755 186 G HN 0.298 nan 8.290 nan 0.000 0.565 187 F N 0.932 120.792 119.950 -0.150 0.000 2.661 187 F HA 0.605 5.136 4.527 0.007 0.000 0.306 187 F C 1.380 177.028 175.800 -0.253 0.000 1.094 187 F CA -1.290 56.515 58.000 -0.325 0.000 1.254 187 F CB -0.170 38.633 39.000 -0.329 0.000 1.040 187 F HN 0.164 nan 8.300 nan 0.000 0.562 188 A N 1.384 124.209 122.820 0.009 0.000 2.462 188 A HA 0.439 4.763 4.320 0.006 0.000 0.243 188 A C 0.305 177.990 177.584 0.168 0.000 1.076 188 A CA 0.039 52.124 52.037 0.080 0.000 0.773 188 A CB 0.283 19.435 19.000 0.253 0.000 1.010 188 A HN 0.295 nan 8.150 nan 0.000 0.493 189 K N 1.282 121.762 120.400 0.134 0.000 2.523 189 K HA 0.394 4.717 4.320 0.006 0.000 0.257 189 K C -0.914 175.735 176.600 0.082 0.000 0.932 189 K CA -0.627 55.748 56.287 0.147 0.000 0.812 189 K CB 1.627 34.186 32.500 0.097 0.000 1.326 189 K HN 0.765 nan 8.250 nan 0.000 0.433 190 R N 3.194 123.749 120.500 0.092 0.000 2.196 190 R HA 0.414 4.758 4.340 0.006 0.000 0.340 190 R C -1.541 174.734 176.300 -0.042 0.000 1.043 190 R CA -0.409 55.645 56.100 -0.077 0.000 0.883 190 R CB 1.149 31.227 30.300 -0.369 0.000 1.078 190 R HN 0.343 nan 8.270 nan 0.000 0.462 191 V N 5.095 124.955 119.914 -0.090 0.000 2.777 191 V HA 0.252 4.375 4.120 0.006 0.000 0.306 191 V C -0.349 175.677 176.094 -0.113 0.000 1.112 191 V CA -0.591 61.661 62.300 -0.080 0.000 0.917 191 V CB 2.167 33.930 31.823 -0.100 0.000 1.018 191 V HN 0.894 nan 8.190 nan 0.000 0.426 192 K N 3.298 123.646 120.400 -0.086 0.000 2.202 192 K HA 0.290 4.614 4.320 0.006 0.000 0.201 192 K C 1.110 177.653 176.600 -0.096 0.000 1.051 192 K CA 0.910 57.146 56.287 -0.086 0.000 0.977 192 K CB 0.578 33.045 32.500 -0.055 0.000 0.792 192 K HN 0.818 nan 8.250 nan 0.000 0.469 193 G N 0.892 109.635 108.800 -0.096 0.000 2.783 193 G HA2 0.151 4.114 3.960 0.006 0.000 0.182 193 G HA3 0.151 4.114 3.960 0.006 0.000 0.182 193 G C -0.515 174.229 174.900 -0.260 0.000 1.516 193 G CA -0.358 44.659 45.100 -0.138 0.000 1.079 193 G HN 0.058 nan 8.290 nan 0.000 0.573 194 R N -1.256 119.021 120.500 -0.373 0.000 2.528 194 R HA 0.533 4.876 4.340 0.006 0.000 0.271 194 R C -0.700 175.014 176.300 -0.977 0.000 1.056 194 R CA -0.123 55.574 56.100 -0.672 0.000 1.117 194 R CB 1.102 30.963 30.300 -0.732 0.000 1.085 194 R HN 0.471 nan 8.270 nan 0.000 0.530 195 T N 1.371 115.195 114.554 -1.217 0.000 2.883 195 T HA 0.547 4.900 4.350 0.006 0.000 0.296 195 T C -1.343 172.562 174.700 -1.325 0.000 1.117 195 T CA -0.619 60.835 62.100 -1.078 0.000 1.006 195 T CB 0.708 69.202 68.868 -0.625 0.000 1.191 195 T HN 0.488 nan 8.240 nan 0.000 0.508 199 C N 1.019 120.155 119.300 -0.274 0.000 3.318 199 C HA 1.089 5.553 4.460 0.006 0.000 0.322 199 C C 0.502 175.175 174.990 -0.529 0.000 1.398 199 C CA -0.017 58.646 59.018 -0.592 0.000 1.339 199 C CB 1.225 28.270 27.740 -1.159 0.000 1.668 199 C HN 2.186 nan 8.230 nan 0.000 0.462 200 G N 0.626 109.114 108.800 -0.519 0.000 2.280 200 G HA2 0.433 4.397 3.960 0.006 0.000 0.277 200 G HA3 0.433 4.397 3.960 0.006 0.000 0.277 200 G C -0.938 174.040 174.900 0.130 0.000 1.288 200 G CA -0.001 45.059 45.100 -0.066 0.000 1.075 200 G HN 1.324 nan 8.290 nan 0.000 0.480 201 T N 2.219 116.881 114.554 0.180 0.000 2.841 201 T HA 0.612 4.966 4.350 0.006 0.000 0.283 201 T C -1.650 173.232 174.700 0.302 0.000 1.000 201 T CA -0.734 61.506 62.100 0.233 0.000 0.977 201 T CB 2.557 71.548 68.868 0.205 0.000 0.979 201 T HN 0.245 nan 8.240 nan 0.000 0.446 202 P HA -0.096 nan 4.420 nan 0.000 0.215 202 P C 1.198 178.717 177.300 0.365 0.000 1.157 202 P CA 1.046 64.381 63.100 0.390 0.000 0.874 202 P CB 0.269 32.123 31.700 0.256 0.000 0.790 203 E N -2.091 118.321 120.200 0.353 0.000 2.219 203 E HA -0.194 4.160 4.350 0.006 0.000 0.198 203 E C 1.237 177.976 176.600 0.232 0.000 0.998 203 E CA 1.227 57.816 56.400 0.315 0.000 0.818 203 E CB -0.658 29.240 29.700 0.330 0.000 0.741 203 E HN 0.447 nan 8.360 nan 0.000 0.477 204 Y N -0.533 119.946 120.300 0.299 0.000 2.458 204 Y HA 0.230 4.783 4.550 0.006 0.000 0.256 204 Y C 0.218 176.300 175.900 0.304 0.000 1.159 204 Y CA -0.272 58.029 58.100 0.334 0.000 1.261 204 Y CB 0.368 38.989 38.460 0.270 0.000 1.119 204 Y HN -0.114 nan 8.280 nan 0.000 0.524 205 L N 1.055 122.432 121.223 0.258 0.000 2.462 205 L HA 0.256 4.600 4.340 0.006 0.000 0.272 205 L C 0.766 177.444 176.870 -0.320 0.000 1.166 205 L CA -0.600 54.217 54.840 -0.039 0.000 0.880 205 L CB 0.319 42.292 42.059 -0.143 0.000 1.142 205 L HN 0.086 nan 8.230 nan 0.000 0.473 206 A N 6.434 128.872 122.820 -0.637 0.000 2.425 206 A HA 0.292 4.615 4.320 0.006 0.000 0.242 206 A C -1.281 175.721 177.584 -0.969 0.000 1.077 206 A CA -1.107 50.116 52.037 -1.356 0.000 0.781 206 A CB -0.030 18.486 19.000 -0.808 0.000 1.020 206 A HN 0.630 nan 8.150 nan 0.000 0.494 207 P HA -0.238 nan 4.420 nan 0.000 0.216 207 P C 1.182 178.218 177.300 -0.439 0.000 1.153 207 P CA 1.794 64.505 63.100 -0.649 0.000 0.858 207 P CB -0.016 31.338 31.700 -0.577 0.000 0.789 208 E N 0.421 120.378 120.200 -0.404 0.000 2.204 208 E HA -0.138 4.215 4.350 0.006 0.000 0.194 208 E C 2.071 178.521 176.600 -0.251 0.000 0.989 208 E CA 0.973 57.226 56.400 -0.245 0.000 0.824 208 E CB -1.168 28.439 29.700 -0.155 0.000 0.756 208 E HN 0.290 nan 8.360 nan 0.000 0.477 209 I N 1.181 121.482 120.570 -0.448 0.000 2.142 209 I HA -0.255 3.919 4.170 0.006 0.000 0.240 209 I C 2.728 178.647 176.117 -0.331 0.000 1.078 209 I CA 1.175 62.183 61.300 -0.487 0.000 1.343 209 I CB -0.362 37.204 38.000 -0.723 0.000 1.046 209 I HN 0.002 nan 8.210 nan 0.000 0.405 210 I N 0.617 120.949 120.570 -0.395 0.000 2.264 210 I HA -0.268 3.905 4.170 0.006 0.000 0.248 210 I C 1.970 177.940 176.117 -0.245 0.000 1.111 210 I CA 1.427 62.485 61.300 -0.402 0.000 1.382 210 I CB -0.197 37.540 38.000 -0.439 0.000 1.060 210 I HN 0.214 nan 8.210 nan 0.000 0.418 211 L N 0.265 121.373 121.223 -0.193 0.000 2.627 211 L HA 0.097 4.441 4.340 0.006 0.000 0.232 211 L C 0.823 177.662 176.870 -0.051 0.000 1.150 211 L CA -0.036 54.736 54.840 -0.114 0.000 0.917 211 L CB -0.312 41.682 42.059 -0.107 0.000 1.104 211 L HN 0.216 nan 8.230 nan 0.000 0.445 212 S N -0.075 115.607 115.700 -0.031 0.000 3.473 212 S HA -0.223 4.251 4.470 0.006 0.000 0.339 212 S C 1.263 175.950 174.600 0.144 0.000 1.148 212 S CA 1.349 59.588 58.200 0.064 0.000 0.969 212 S CB -1.276 61.948 63.200 0.040 0.000 0.936 212 S HN 0.726 nan 8.310 nan 0.000 0.530 213 K N 1.074 121.541 120.400 0.112 0.000 2.374 213 K HA 0.454 4.777 4.320 0.006 0.000 0.196 213 K C 0.898 177.583 176.600 0.142 0.000 1.023 213 K CA 0.457 56.824 56.287 0.134 0.000 1.103 213 K CB 0.113 32.643 32.500 0.049 0.000 0.848 213 K HN 1.021 nan 8.250 nan 0.000 0.528 214 G N 1.463 110.266 108.800 0.005 0.000 2.788 214 G HA2 -0.118 3.845 3.960 0.006 0.000 0.686 214 G HA3 -0.118 3.845 3.960 0.006 0.000 0.686 214 G C -0.971 173.760 174.900 -0.282 0.000 1.147 214 G CA -0.494 44.238 45.100 -0.614 0.000 0.755 214 G HN 0.449 nan 8.290 nan 0.000 0.634 215 Y N -0.307 119.703 120.300 -0.483 0.000 2.670 215 Y HA 0.846 5.398 4.550 0.005 0.000 0.334 215 Y C -0.287 175.422 175.900 -0.317 0.000 1.185 215 Y CA -0.867 57.043 58.100 -0.317 0.000 1.053 215 Y CB 0.889 39.195 38.460 -0.256 0.000 1.298 215 Y HN 1.236 nan 8.280 nan 0.000 0.459 216 N N -0.586 118.109 118.700 -0.008 0.000 3.439 216 N HA 0.225 4.969 4.740 0.006 0.000 0.343 216 N C 0.098 175.573 175.510 -0.058 0.000 1.597 216 N CA -0.519 52.459 53.050 -0.120 0.000 0.733 216 N CB 0.431 38.830 38.487 -0.146 0.000 1.973 216 N HN 0.782 nan 8.380 nan 0.000 0.646 217 K N -1.406 118.872 120.400 -0.204 0.000 2.360 217 K HA 0.008 4.331 4.320 0.006 0.000 0.201 217 K C 1.324 177.784 176.600 -0.234 0.000 1.046 217 K CA 1.379 57.413 56.287 -0.422 0.000 0.940 217 K CB -0.489 31.465 32.500 -0.910 0.000 0.748 217 K HN 0.460 nan 8.250 nan 0.000 0.465 218 A N 2.123 124.952 122.820 0.015 0.000 2.125 218 A HA -0.068 4.255 4.320 0.006 0.000 0.219 218 A C 2.353 180.061 177.584 0.206 0.000 1.156 218 A CA 1.289 53.477 52.037 0.251 0.000 0.671 218 A CB -0.737 18.410 19.000 0.245 0.000 0.794 218 A HN 0.345 nan 8.150 nan 0.000 0.459 219 V N -1.892 118.058 119.914 0.059 0.000 2.469 219 V HA -0.248 3.875 4.120 0.006 0.000 0.251 219 V C 1.687 177.836 176.094 0.092 0.000 1.064 219 V CA 2.501 64.816 62.300 0.024 0.000 1.066 219 V CB -0.785 30.921 31.823 -0.195 0.000 0.667 219 V HN 0.411 nan 8.190 nan 0.000 0.461 220 D N -0.238 120.107 120.400 -0.090 0.000 2.144 220 D HA -0.120 4.523 4.640 0.006 0.000 0.200 220 D C 1.810 178.133 176.300 0.039 0.000 0.978 220 D CA 1.815 55.656 54.000 -0.265 0.000 0.833 220 D CB -0.314 39.906 40.800 -0.965 0.000 0.961 220 D HN 0.753 nan 8.370 nan 0.000 0.470 221 W N 0.420 121.910 121.300 0.316 0.000 2.418 221 W HA -0.047 4.616 4.660 0.005 0.000 0.292 221 W C 2.362 179.094 176.519 0.356 0.000 1.213 221 W CA -0.384 57.187 57.345 0.377 0.000 1.283 221 W CB -0.407 29.244 29.460 0.318 0.000 1.119 221 W HN 0.044 nan 8.180 nan 0.000 0.542 222 W N 1.687 123.212 121.300 0.375 0.000 2.333 222 W HA -0.283 4.380 4.660 0.005 0.000 0.316 222 W C 2.052 178.742 176.519 0.284 0.000 1.215 222 W CA 2.713 60.216 57.345 0.265 0.000 1.278 222 W CB -1.014 28.538 29.460 0.153 0.000 1.154 222 W HN -0.083 nan 8.180 nan 0.000 0.486 223 A N 0.999 124.172 122.820 0.589 0.000 1.933 223 A HA -0.225 4.099 4.320 0.006 0.000 0.218 223 A C 2.030 179.921 177.584 0.513 0.000 1.175 223 A CA 1.867 54.255 52.037 0.586 0.000 0.628 223 A CB -1.197 18.151 19.000 0.581 0.000 0.814 223 A HN 0.391 nan 8.150 nan 0.000 0.444 224 L N 0.190 121.726 121.223 0.521 0.000 2.042 224 L HA -0.051 4.293 4.340 0.006 0.000 0.210 224 L C 2.366 179.420 176.870 0.306 0.000 1.076 224 L CA 2.343 57.461 54.840 0.464 0.000 0.749 224 L CB -1.055 41.365 42.059 0.602 0.000 0.893 224 L HN 0.296 nan 8.230 nan 0.000 0.432 225 G N -0.803 108.111 108.800 0.190 0.000 2.476 225 G HA2 -0.257 3.706 3.960 0.006 0.000 0.218 225 G HA3 -0.257 3.706 3.960 0.006 0.000 0.218 225 G C 1.500 176.383 174.900 -0.028 0.000 1.164 225 G CA 1.370 46.465 45.100 -0.007 0.000 0.768 225 G HN 0.361 nan 8.290 nan 0.000 0.560 226 V N 0.693 120.555 119.914 -0.086 0.000 2.343 226 V HA -0.137 3.987 4.120 0.006 0.000 0.247 226 V C 2.673 178.789 176.094 0.036 0.000 1.051 226 V CA 1.687 63.879 62.300 -0.179 0.000 1.036 226 V CB -0.579 30.975 31.823 -0.449 0.000 0.654 226 V HN 0.350 nan 8.190 nan 0.000 0.451 227 L N -0.086 121.330 121.223 0.322 0.000 1.994 227 L HA -0.128 4.215 4.340 0.006 0.000 0.208 227 L C 2.225 179.257 176.870 0.270 0.000 1.071 227 L CA 1.893 57.001 54.840 0.446 0.000 0.745 227 L CB -0.442 41.887 42.059 0.450 0.000 0.892 227 L HN 0.190 nan 8.230 nan 0.000 0.431 228 I N -1.594 119.100 120.570 0.207 0.000 2.127 228 I HA -0.368 3.805 4.170 0.006 0.000 0.241 228 I C 2.407 178.542 176.117 0.031 0.000 1.075 228 I CA 1.839 63.196 61.300 0.095 0.000 1.334 228 I CB -0.546 37.429 38.000 -0.041 0.000 1.040 228 I HN 0.362 nan 8.210 nan 0.000 0.405 229 Y N 1.616 121.893 120.300 -0.038 0.000 2.081 229 Y HA -0.359 4.194 4.550 0.006 0.000 0.280 229 Y C 2.646 178.571 175.900 0.041 0.000 1.163 229 Y CA 2.332 60.471 58.100 0.064 0.000 1.135 229 Y CB -0.424 38.042 38.460 0.010 0.000 0.970 229 Y HN 0.191 nan 8.280 nan 0.000 0.498 230 E N -0.435 119.949 120.200 0.308 0.000 2.077 230 E HA -0.248 4.106 4.350 0.006 0.000 0.193 230 E C 2.234 178.820 176.600 -0.022 0.000 0.989 230 E CA 1.597 58.096 56.400 0.165 0.000 0.800 230 E CB -0.236 29.582 29.700 0.198 0.000 0.746 230 E HN 0.562 nan 8.360 nan 0.000 0.452 231 M N 0.093 119.693 119.600 0.001 0.000 2.080 231 M HA -0.200 4.284 4.480 0.006 0.000 0.260 231 M C 2.394 178.597 176.300 -0.162 0.000 1.068 231 M CA 1.867 57.090 55.300 -0.129 0.000 1.109 231 M CB -0.183 32.522 32.600 0.174 0.000 1.342 231 M HN 0.222 nan 8.290 nan 0.000 0.405 232 A N -0.656 122.125 122.820 -0.064 0.000 2.021 232 A HA 0.259 4.583 4.320 0.006 0.000 0.216 232 A C 2.197 179.872 177.584 0.152 0.000 1.163 232 A CA 1.229 53.243 52.037 -0.038 0.000 0.676 232 A CB -0.467 18.325 19.000 -0.347 0.000 0.818 232 A HN 0.474 nan 8.150 nan 0.000 0.453 233 A N -1.923 120.892 122.820 -0.008 0.000 1.984 233 A HA 0.412 4.736 4.320 0.006 0.000 0.214 233 A C 1.989 179.323 177.584 -0.418 0.000 1.173 233 A CA 1.417 53.254 52.037 -0.334 0.000 0.673 233 A CB -0.591 17.776 19.000 -1.056 0.000 0.830 233 A HN 1.733 nan 8.150 nan 0.000 0.453 234 G N -2.444 106.159 108.800 -0.328 0.000 2.195 234 G HA2 -0.256 3.707 3.960 0.006 0.000 0.246 234 G HA3 -0.256 3.707 3.960 0.006 0.000 0.246 234 G C 0.095 174.910 174.900 -0.141 0.000 0.984 234 G CA 0.763 45.709 45.100 -0.256 0.000 0.633 234 G HN 1.583 nan 8.290 nan 0.000 0.525 235 Y N -1.624 118.673 120.300 -0.004 0.000 2.597 235 Y HA 0.820 5.373 4.550 0.006 0.000 0.340 235 Y C -2.874 173.125 175.900 0.165 0.000 1.097 235 Y CA -3.080 55.007 58.100 -0.022 0.000 1.037 235 Y CB 0.655 39.012 38.460 -0.171 0.000 1.305 235 Y HN 0.081 nan 8.280 nan 0.000 0.463 236 P HA 0.223 nan 4.420 nan 0.000 0.276 236 P C -2.283 174.992 177.300 -0.043 0.000 1.252 236 P CA -1.804 61.396 63.100 0.167 0.000 0.802 236 P CB 1.301 33.067 31.700 0.111 0.000 1.035 237 P HA 0.019 nan 4.420 nan 0.000 0.225 237 P C -0.361 176.205 177.300 -1.223 0.000 1.156 237 P CA 1.197 63.316 63.100 -1.635 0.000 0.787 237 P CB 0.086 30.467 31.700 -2.198 0.000 0.802 238 F N 1.360 121.205 119.950 -0.175 0.000 2.577 238 F HA 0.458 4.989 4.527 0.006 0.000 0.344 238 F C -0.104 175.710 175.800 0.023 0.000 1.145 238 F CA -1.391 56.540 58.000 -0.116 0.000 0.996 238 F CB 1.035 40.000 39.000 -0.059 0.000 1.248 238 F HN -0.217 nan 8.300 nan 0.000 0.447 239 F N 0.983 120.972 119.950 0.064 0.000 2.613 239 F HA 1.020 5.550 4.527 0.006 0.000 0.310 239 F C -0.878 174.928 175.800 0.010 0.000 1.085 239 F CA -1.554 56.472 58.000 0.044 0.000 0.945 239 F CB 1.532 40.553 39.000 0.036 0.000 1.298 239 F HN 0.651 nan 8.300 nan 0.000 0.455 240 A N 1.608 124.538 122.820 0.182 0.000 2.540 240 A HA 0.483 4.806 4.320 0.006 0.000 0.291 240 A C -0.563 177.087 177.584 0.110 0.000 1.083 240 A CA -0.542 51.537 52.037 0.069 0.000 0.650 240 A CB 0.677 19.650 19.000 -0.045 0.000 1.292 240 A HN 0.693 nan 8.150 nan 0.000 0.435 241 D N 0.106 120.543 120.400 0.061 0.000 2.183 241 D HA 0.037 4.680 4.640 0.006 0.000 0.203 241 D C 0.057 176.370 176.300 0.021 0.000 0.969 241 D CA 1.428 55.459 54.000 0.052 0.000 0.842 241 D CB 0.307 41.129 40.800 0.037 0.000 0.957 241 D HN 0.361 nan 8.370 nan 0.000 0.484 242 Q N -0.702 119.088 119.800 -0.016 0.000 2.345 242 Q HA 0.264 4.607 4.340 0.006 0.000 0.268 242 Q C -1.793 174.122 176.000 -0.142 0.000 1.054 242 Q CA -1.993 53.778 55.803 -0.054 0.000 0.835 242 Q CB 1.844 30.550 28.738 -0.052 0.000 1.339 242 Q HN -0.154 nan 8.270 nan 0.000 0.447 243 P HA -0.170 nan 4.420 nan 0.000 0.216 243 P C 1.124 177.920 177.300 -0.840 0.000 1.154 243 P CA 1.440 64.246 63.100 -0.490 0.000 0.865 243 P CB 0.222 31.739 31.700 -0.306 0.000 0.789 244 I N -1.196 119.112 120.570 -0.437 0.000 2.361 244 I HA -0.278 3.895 4.170 0.006 0.000 0.251 244 I C 2.319 178.311 176.117 -0.209 0.000 1.133 244 I CA 1.524 62.659 61.300 -0.275 0.000 1.413 244 I CB -0.472 37.490 38.000 -0.064 0.000 1.073 244 I HN 0.041 nan 8.210 nan 0.000 0.424 245 Q N 0.268 119.956 119.800 -0.187 0.000 2.187 245 Q HA -0.071 4.272 4.340 0.006 0.000 0.199 245 Q C 2.313 178.236 176.000 -0.128 0.000 0.957 245 Q CA 1.099 56.830 55.803 -0.120 0.000 0.857 245 Q CB 0.007 28.693 28.738 -0.088 0.000 0.929 245 Q HN 0.511 nan 8.270 nan 0.000 0.453 246 I N 0.163 120.617 120.570 -0.193 0.000 2.151 246 I HA -0.315 3.859 4.170 0.006 0.000 0.243 246 I C 1.793 177.869 176.117 -0.068 0.000 1.080 246 I CA 1.349 62.572 61.300 -0.128 0.000 1.339 246 I CB -0.410 37.517 38.000 -0.122 0.000 1.039 246 I HN 0.195 nan 8.210 nan 0.000 0.409 247 Y N 1.110 121.377 120.300 -0.055 0.000 2.242 247 Y HA -0.176 4.379 4.550 0.007 0.000 0.291 247 Y C 2.515 178.334 175.900 -0.134 0.000 1.137 247 Y CA 0.611 58.645 58.100 -0.110 0.000 1.181 247 Y CB -1.181 37.224 38.460 -0.090 0.000 0.989 247 Y HN 0.250 nan 8.280 nan 0.000 0.527 248 E N 0.477 120.696 120.200 0.033 0.000 2.085 248 E HA -0.234 4.120 4.350 0.006 0.000 0.194 248 E C 2.020 178.585 176.600 -0.058 0.000 0.994 248 E CA 1.652 58.041 56.400 -0.019 0.000 0.801 248 E CB -0.191 29.493 29.700 -0.026 0.000 0.743 248 E HN 0.462 nan 8.360 nan 0.000 0.453 249 K N 0.369 120.731 120.400 -0.063 0.000 2.097 249 K HA -0.092 4.232 4.320 0.006 0.000 0.205 249 K C 2.104 178.550 176.600 -0.258 0.000 1.050 249 K CA 0.921 57.176 56.287 -0.054 0.000 0.938 249 K CB -0.052 32.489 32.500 0.069 0.000 0.718 249 K HN 0.101 nan 8.250 nan 0.000 0.442 250 I N 0.344 120.632 120.570 -0.471 0.000 2.226 250 I HA -0.266 3.907 4.170 0.006 0.000 0.245 250 I C 2.099 177.947 176.117 -0.449 0.000 1.100 250 I CA 0.994 61.779 61.300 -0.859 0.000 1.374 250 I CB -0.139 37.521 38.000 -0.568 0.000 1.057 250 I HN -0.058 nan 8.210 nan 0.000 0.413 251 V N 0.466 120.220 119.914 -0.267 0.000 2.427 251 V HA -0.259 3.864 4.120 0.006 0.000 0.248 251 V C 2.671 178.700 176.094 -0.110 0.000 1.051 251 V CA 2.118 64.310 62.300 -0.181 0.000 1.048 251 V CB -0.538 31.206 31.823 -0.133 0.000 0.666 251 V HN 0.613 nan 8.190 nan 0.000 0.456 252 S N 0.386 116.036 115.700 -0.085 0.000 2.382 252 S HA -0.039 4.435 4.470 0.006 0.000 0.228 252 S C 1.873 176.474 174.600 0.002 0.000 1.027 252 S CA 1.776 59.956 58.200 -0.033 0.000 0.991 252 S CB -0.268 62.919 63.200 -0.020 0.000 0.823 252 S HN 1.327 nan 8.310 nan 0.000 0.469 253 G N 1.040 109.843 108.800 0.006 0.000 2.179 253 G HA2 -0.290 3.674 3.960 0.006 0.000 0.260 253 G HA3 -0.290 3.674 3.960 0.006 0.000 0.260 253 G C 0.049 175.082 174.900 0.222 0.000 0.977 253 G CA 0.454 45.626 45.100 0.121 0.000 0.641 253 G HN 0.783 nan 8.290 nan 0.000 0.533 254 K N 0.924 121.412 120.400 0.146 0.000 2.379 254 K HA 0.444 4.768 4.320 0.006 0.000 0.284 254 K C -0.138 176.494 176.600 0.054 0.000 1.044 254 K CA -0.034 56.297 56.287 0.073 0.000 0.974 254 K CB 0.711 33.225 32.500 0.023 0.000 0.962 254 K HN 0.132 nan 8.250 nan 0.000 0.474 255 V N 5.448 125.298 119.914 -0.106 0.000 2.555 255 V HA 0.448 4.571 4.120 0.006 0.000 0.302 255 V C -0.125 175.631 176.094 -0.564 0.000 1.038 255 V CA -1.037 61.010 62.300 -0.422 0.000 0.887 255 V CB 1.688 33.163 31.823 -0.580 0.000 0.991 255 V HN 0.706 nan 8.190 nan 0.000 0.434 256 R N 2.497 122.661 120.500 -0.561 0.000 2.664 256 R HA 0.668 5.012 4.340 0.006 0.000 0.286 256 R C -1.298 174.688 176.300 -0.524 0.000 0.967 256 R CA -0.733 55.103 56.100 -0.440 0.000 0.933 256 R CB 1.463 31.635 30.300 -0.214 0.000 1.146 256 R HN 0.512 nan 8.270 nan 0.000 0.468 257 F N 1.647 121.524 119.950 -0.122 0.000 2.508 257 F HA 0.463 4.994 4.527 0.005 0.000 0.325 257 F C -1.516 173.937 175.800 -0.577 0.000 1.090 257 F CA -2.473 55.281 58.000 -0.411 0.000 0.945 257 F CB 0.925 39.751 39.000 -0.291 0.000 1.156 257 F HN 0.274 nan 8.300 nan 0.000 0.463 258 P HA 0.011 nan 4.420 nan 0.000 0.267 258 P C 0.742 177.737 177.300 -0.509 0.000 1.201 258 P CA 0.170 62.834 63.100 -0.726 0.000 0.775 258 P CB 0.611 31.553 31.700 -1.264 0.000 0.854 259 S N 1.795 117.340 115.700 -0.258 0.000 2.387 259 S HA -0.285 4.189 4.470 0.006 0.000 0.230 259 S C 1.565 176.142 174.600 -0.038 0.000 1.035 259 S CA 1.862 60.007 58.200 -0.092 0.000 1.014 259 S CB -1.474 61.725 63.200 -0.002 0.000 0.836 259 S HN 0.736 nan 8.310 nan 0.000 0.466 260 H N -1.055 118.040 119.070 0.042 0.000 2.555 260 H HA 0.383 4.943 4.556 0.006 0.000 0.269 260 H C 0.027 175.481 175.328 0.210 0.000 0.988 260 H CA -0.329 55.779 56.048 0.101 0.000 1.178 260 H CB -0.651 29.164 29.762 0.088 0.000 1.373 260 H HN 0.294 nan 8.280 nan 0.000 0.588 261 F N 2.969 122.755 119.950 -0.273 0.000 2.529 261 F HA 0.116 4.646 4.527 0.005 0.000 0.365 261 F C 1.013 176.734 175.800 -0.132 0.000 1.102 261 F CA -0.903 56.967 58.000 -0.216 0.000 1.271 261 F CB 0.441 39.233 39.000 -0.348 0.000 1.120 261 F HN 0.291 nan 8.300 nan 0.000 0.579 262 S N 1.508 117.214 115.700 0.009 0.000 2.579 262 S HA 0.072 4.546 4.470 0.006 0.000 0.275 262 S C 1.228 175.797 174.600 -0.053 0.000 1.345 262 S CA -0.310 57.893 58.200 0.005 0.000 1.031 262 S CB 0.957 64.189 63.200 0.053 0.000 0.892 262 S HN 0.571 nan 8.310 nan 0.000 0.529 263 S N 1.551 117.236 115.700 -0.025 0.000 2.374 263 S HA -0.150 4.324 4.470 0.006 0.000 0.227 263 S C 1.410 175.978 174.600 -0.054 0.000 1.037 263 S CA 1.678 59.850 58.200 -0.048 0.000 1.024 263 S CB -0.696 62.496 63.200 -0.013 0.000 0.861 263 S HN 0.821 nan 8.310 nan 0.000 0.456 264 D N 1.055 121.469 120.400 0.023 0.000 2.104 264 D HA -0.086 4.558 4.640 0.006 0.000 0.194 264 D C 1.919 178.215 176.300 -0.006 0.000 0.994 264 D CA 0.708 54.792 54.000 0.139 0.000 0.830 264 D CB -0.540 40.421 40.800 0.268 0.000 0.959 264 D HN 0.222 nan 8.370 nan 0.000 0.452 265 L N 1.328 122.387 121.223 -0.273 0.000 2.017 265 L HA -0.159 4.185 4.340 0.006 0.000 0.208 265 L C 1.889 178.331 176.870 -0.712 0.000 1.073 265 L CA 1.832 56.134 54.840 -0.898 0.000 0.745 265 L CB -0.398 41.017 42.059 -1.074 0.000 0.894 265 L HN -0.110 nan 8.230 nan 0.000 0.432 266 K N -0.641 119.407 120.400 -0.586 0.000 2.097 266 K HA -0.230 4.094 4.320 0.006 0.000 0.206 266 K C 1.853 178.127 176.600 -0.543 0.000 1.049 266 K CA 1.724 57.499 56.287 -0.853 0.000 0.933 266 K CB -0.304 31.694 32.500 -0.836 0.000 0.717 266 K HN 0.509 nan 8.250 nan 0.000 0.442 267 D N 0.974 121.199 120.400 -0.293 0.000 2.097 267 D HA -0.135 4.508 4.640 0.006 0.000 0.197 267 D C 1.882 178.040 176.300 -0.237 0.000 0.984 267 D CA 0.585 54.507 54.000 -0.131 0.000 0.826 267 D CB 0.094 40.933 40.800 0.065 0.000 0.973 267 D HN 0.033 nan 8.370 nan 0.000 0.460 268 L N 0.327 121.284 121.223 -0.444 0.000 2.012 268 L HA -0.179 4.165 4.340 0.006 0.000 0.210 268 L C 2.247 178.839 176.870 -0.464 0.000 1.073 268 L CA 1.286 55.669 54.840 -0.762 0.000 0.748 268 L CB -0.346 41.205 42.059 -0.847 0.000 0.891 268 L HN 0.276 nan 8.230 nan 0.000 0.431 269 L N -0.624 120.364 121.223 -0.391 0.000 2.083 269 L HA -0.222 4.121 4.340 0.006 0.000 0.209 269 L C 2.763 179.597 176.870 -0.061 0.000 1.083 269 L CA 1.131 55.866 54.840 -0.175 0.000 0.752 269 L CB -0.517 41.541 42.059 -0.002 0.000 0.899 269 L HN 0.269 nan 8.230 nan 0.000 0.433 270 R N -0.108 120.358 120.500 -0.055 0.000 2.152 270 R HA -0.107 4.237 4.340 0.006 0.000 0.232 270 R C 1.795 178.024 176.300 -0.119 0.000 1.117 270 R CA 1.023 57.123 56.100 0.000 0.000 0.981 270 R CB -0.275 30.033 30.300 0.013 0.000 0.870 270 R HN 0.468 nan 8.270 nan 0.000 0.451 271 N N 0.159 118.678 118.700 -0.303 0.000 2.415 271 N HA 0.005 4.749 4.740 0.006 0.000 0.176 271 N C 1.624 176.987 175.510 -0.245 0.000 1.042 271 N CA 0.670 53.429 53.050 -0.484 0.000 0.902 271 N CB 0.348 38.022 38.487 -1.356 0.000 0.986 271 N HN 0.218 nan 8.380 nan 0.000 0.447 272 L N 0.306 121.436 121.223 -0.155 0.000 2.200 272 L HA 0.145 4.489 4.340 0.006 0.000 0.200 272 L C 1.011 177.834 176.870 -0.078 0.000 1.072 272 L CA 0.451 55.291 54.840 0.001 0.000 0.787 272 L CB -0.068 42.004 42.059 0.022 0.000 0.957 272 L HN -0.030 nan 8.230 nan 0.000 0.459 273 L N 1.460 122.519 121.223 -0.273 0.000 2.821 273 L HA 0.097 4.441 4.340 0.006 0.000 0.239 273 L C -0.016 176.798 176.870 -0.094 0.000 1.391 273 L CA -0.213 54.224 54.840 -0.672 0.000 1.231 273 L CB -0.517 41.211 42.059 -0.553 0.000 1.598 273 L HN 0.184 nan 8.230 nan 0.000 0.428 274 Q N -0.102 119.813 119.800 0.193 0.000 2.347 274 Q HA 0.203 4.547 4.340 0.006 0.000 0.262 274 Q C 0.546 176.803 176.000 0.427 0.000 0.980 274 Q CA -0.216 55.749 55.803 0.271 0.000 0.867 274 Q CB 1.871 30.703 28.738 0.158 0.000 1.242 274 Q HN 0.166 nan 8.270 nan 0.000 0.453 275 V N 2.498 122.621 119.914 0.348 0.000 2.392 275 V HA -0.146 3.977 4.120 0.006 0.000 0.249 275 V C 0.713 176.874 176.094 0.112 0.000 1.059 275 V CA 1.917 64.324 62.300 0.178 0.000 1.051 275 V CB -0.431 31.440 31.823 0.080 0.000 0.658 275 V HN 0.807 nan 8.190 nan 0.000 0.455 276 D N 0.065 120.538 120.400 0.122 0.000 2.352 276 D HA 0.131 4.775 4.640 0.006 0.000 0.245 276 D C 1.070 177.434 176.300 0.106 0.000 1.224 276 D CA 0.105 54.158 54.000 0.089 0.000 0.879 276 D CB 0.989 41.836 40.800 0.079 0.000 1.057 276 D HN 0.161 nan 8.370 nan 0.000 0.491 277 L N 2.806 124.080 121.223 0.085 0.000 2.189 277 L HA -0.203 4.141 4.340 0.006 0.000 0.214 277 L C 2.403 179.329 176.870 0.093 0.000 1.097 277 L CA 1.618 56.514 54.840 0.094 0.000 0.764 277 L CB -0.619 41.477 42.059 0.061 0.000 0.900 277 L HN 0.527 nan 8.230 nan 0.000 0.436 278 T N -3.852 110.748 114.554 0.077 0.000 3.113 278 T HA -0.089 4.265 4.350 0.006 0.000 0.263 278 T C 1.527 176.284 174.700 0.096 0.000 1.143 278 T CA 0.703 62.846 62.100 0.072 0.000 1.090 278 T CB -0.010 68.890 68.868 0.054 0.000 0.922 278 T HN 0.357 nan 8.240 nan 0.000 0.521 279 K N -0.145 120.327 120.400 0.119 0.000 2.412 279 K HA 0.243 4.566 4.320 0.006 0.000 0.202 279 K C 0.882 177.607 176.600 0.208 0.000 1.102 279 K CA -0.438 55.939 56.287 0.149 0.000 1.027 279 K CB 0.741 33.311 32.500 0.117 0.000 0.931 279 K HN 0.197 nan 8.250 nan 0.000 0.557 280 R N 1.642 122.266 120.500 0.207 0.000 2.401 280 R HA 0.064 4.408 4.340 0.006 0.000 0.299 280 R C -0.655 175.838 176.300 0.322 0.000 1.064 280 R CA -0.335 55.917 56.100 0.252 0.000 1.000 280 R CB 0.222 30.687 30.300 0.277 0.000 0.973 280 R HN -0.237 nan 8.270 nan 0.000 0.438 281 F N 2.817 122.789 119.950 0.036 0.000 2.602 281 F HA 0.127 4.656 4.527 0.004 0.000 0.367 281 F C 1.779 177.448 175.800 -0.219 0.000 1.126 281 F CA 1.298 59.259 58.000 -0.066 0.000 1.321 281 F CB 0.810 39.775 39.000 -0.060 0.000 1.094 281 F HN 0.893 nan 8.300 nan 0.000 0.594 282 G N 2.575 111.169 108.800 -0.342 0.000 2.241 282 G HA2 -0.364 3.599 3.960 0.006 0.000 0.244 282 G HA3 -0.364 3.599 3.960 0.006 0.000 0.244 282 G C 0.946 175.691 174.900 -0.259 0.000 0.998 282 G CA 0.430 45.032 45.100 -0.830 0.000 0.621 282 G HN 0.638 nan 8.290 nan 0.000 0.519 283 N N 0.007 118.692 118.700 -0.025 0.000 2.187 283 N HA 0.386 5.130 4.740 0.006 0.000 0.212 283 N C 0.894 176.427 175.510 0.037 0.000 1.152 283 N CA -0.032 53.067 53.050 0.082 0.000 0.872 283 N CB 0.067 38.649 38.487 0.158 0.000 1.025 283 N HN 0.538 nan 8.380 nan 0.000 0.514 284 L N 0.522 121.734 121.223 -0.018 0.000 2.440 284 L HA 0.314 4.658 4.340 0.006 0.000 0.262 284 L C 1.917 178.757 176.870 -0.050 0.000 1.072 284 L CA -0.828 53.996 54.840 -0.026 0.000 0.798 284 L CB 0.487 42.519 42.059 -0.044 0.000 1.307 284 L HN 0.015 nan 8.230 nan 0.000 0.475 285 K N 0.036 120.410 120.400 -0.042 0.000 2.113 285 K HA -0.216 4.108 4.320 0.006 0.000 0.208 285 K C 0.942 177.501 176.600 -0.067 0.000 1.047 285 K CA 2.178 58.439 56.287 -0.043 0.000 0.928 285 K CB -0.465 32.016 32.500 -0.032 0.000 0.716 285 K HN 0.501 nan 8.250 nan 0.000 0.446 286 N N 0.891 119.528 118.700 -0.105 0.000 2.461 286 N HA 0.062 4.805 4.740 0.006 0.000 0.188 286 N C 0.870 176.281 175.510 -0.165 0.000 1.134 286 N CA 0.883 53.852 53.050 -0.135 0.000 0.878 286 N CB 0.527 38.912 38.487 -0.170 0.000 0.972 286 N HN 0.559 nan 8.380 nan 0.000 0.456 287 G N 0.327 109.034 108.800 -0.156 0.000 2.611 287 G HA2 -0.387 3.576 3.960 0.006 0.000 0.301 287 G HA3 -0.387 3.576 3.960 0.006 0.000 0.301 287 G C 0.973 175.702 174.900 -0.286 0.000 1.233 287 G CA 0.339 45.347 45.100 -0.154 0.000 0.993 287 G HN 0.232 nan 8.290 nan 0.000 0.553 288 V N 1.779 121.540 119.914 -0.255 0.000 2.759 288 V HA -0.096 4.027 4.120 0.006 0.000 0.256 288 V C 2.531 178.382 176.094 -0.406 0.000 1.080 288 V CA 2.729 64.791 62.300 -0.398 0.000 1.101 288 V CB -0.630 31.070 31.823 -0.205 0.000 0.698 288 V HN 0.625 nan 8.190 nan 0.000 0.477 289 N N 0.442 118.951 118.700 -0.318 0.000 2.381 289 N HA -0.125 4.618 4.740 0.006 0.000 0.182 289 N C 1.384 176.712 175.510 -0.303 0.000 1.025 289 N CA 1.388 54.257 53.050 -0.302 0.000 0.888 289 N CB -0.363 37.993 38.487 -0.217 0.000 0.965 289 N HN 0.526 nan 8.380 nan 0.000 0.438 290 D N 1.040 121.196 120.400 -0.407 0.000 2.149 290 D HA -0.089 4.554 4.640 0.006 0.000 0.198 290 D C 2.041 178.135 176.300 -0.343 0.000 0.990 290 D CA 0.661 54.300 54.000 -0.602 0.000 0.839 290 D CB -0.084 39.990 40.800 -1.209 0.000 0.948 290 D HN 0.334 nan 8.370 nan 0.000 0.460 291 I N 0.714 121.130 120.570 -0.257 0.000 2.193 291 I HA -0.193 3.980 4.170 0.006 0.000 0.240 291 I C 2.271 178.431 176.117 0.071 0.000 1.084 291 I CA 0.890 62.218 61.300 0.046 0.000 1.365 291 I CB -0.120 37.806 38.000 -0.123 0.000 1.064 291 I HN -0.115 nan 8.210 nan 0.000 0.410 292 K N 0.740 120.961 120.400 -0.299 0.000 2.152 292 K HA -0.138 4.186 4.320 0.006 0.000 0.206 292 K C 1.249 177.917 176.600 0.113 0.000 1.048 292 K CA 1.231 57.247 56.287 -0.451 0.000 0.933 292 K CB -0.260 31.574 32.500 -1.110 0.000 0.721 292 K HN 0.306 nan 8.250 nan 0.000 0.447 293 N N 0.138 118.884 118.700 0.076 0.000 2.280 293 N HA -0.062 4.681 4.740 0.006 0.000 0.192 293 N C 0.082 175.731 175.510 0.232 0.000 1.109 293 N CA 0.178 53.312 53.050 0.140 0.000 0.855 293 N CB -0.025 38.473 38.487 0.018 0.000 0.974 293 N HN 0.241 nan 8.380 nan 0.000 0.482 294 H N 1.847 121.101 119.070 0.307 0.000 2.815 294 H HA 0.046 4.605 4.556 0.005 0.000 0.350 294 H C 0.876 176.405 175.328 0.335 0.000 1.080 294 H CA 0.756 57.025 56.048 0.367 0.000 1.433 294 H CB 1.113 31.181 29.762 0.511 0.000 1.432 294 H HN -0.047 nan 8.280 nan 0.000 0.592 295 K N 3.024 123.311 120.400 -0.187 0.000 2.089 295 K HA -0.244 4.079 4.320 0.006 0.000 0.210 295 K C 1.954 178.682 176.600 0.213 0.000 1.048 295 K CA 1.895 58.183 56.287 0.002 0.000 0.926 295 K CB -0.186 32.252 32.500 -0.104 0.000 0.714 295 K HN 0.623 nan 8.250 nan 0.000 0.448 296 W N 0.491 121.951 121.300 0.265 0.000 2.325 296 W HA -0.176 4.488 4.660 0.006 0.000 0.299 296 W C 1.063 177.510 176.519 -0.120 0.000 1.215 296 W CA 1.362 58.719 57.345 0.020 0.000 1.244 296 W CB -0.162 29.218 29.460 -0.134 0.000 1.140 296 W HN -0.043 nan 8.180 nan 0.000 0.523 297 F N 0.123 120.230 119.950 0.261 0.000 2.692 297 F HA 0.255 4.785 4.527 0.005 0.000 0.303 297 F C 2.097 177.920 175.800 0.038 0.000 1.114 297 F CA 0.433 58.487 58.000 0.091 0.000 1.361 297 F CB -1.072 38.191 39.000 0.439 0.000 1.063 297 F HN -0.066 nan 8.300 nan 0.000 0.550 298 A N 0.046 122.950 122.820 0.140 0.000 1.940 298 A HA -0.247 4.077 4.320 0.006 0.000 0.219 298 A C 2.331 179.926 177.584 0.017 0.000 1.176 298 A CA 2.391 54.483 52.037 0.091 0.000 0.631 298 A CB -1.214 17.811 19.000 0.042 0.000 0.814 298 A HN 0.386 nan 8.150 nan 0.000 0.446 299 T N -3.305 111.207 114.554 -0.069 0.000 3.148 299 T HA 0.095 4.448 4.350 0.006 0.000 0.253 299 T C 0.609 175.225 174.700 -0.141 0.000 1.134 299 T CA 0.818 62.854 62.100 -0.107 0.000 1.051 299 T CB -0.647 68.128 68.868 -0.156 0.000 0.959 299 T HN 0.221 nan 8.240 nan 0.000 0.525 300 T N 3.660 118.112 114.554 -0.169 0.000 2.779 300 T HA 0.211 4.565 4.350 0.006 0.000 0.296 300 T C -0.404 174.064 174.700 -0.385 0.000 0.938 300 T CA -0.381 61.495 62.100 -0.374 0.000 1.119 300 T CB 0.821 69.290 68.868 -0.665 0.000 0.891 300 T HN 0.238 nan 8.240 nan 0.000 0.526 301 D N 2.465 122.699 120.400 -0.277 0.000 2.456 301 D HA 0.141 4.785 4.640 0.006 0.000 0.219 301 D C 0.284 176.516 176.300 -0.113 0.000 1.126 301 D CA -0.801 53.128 54.000 -0.117 0.000 0.890 301 D CB 0.273 41.048 40.800 -0.041 0.000 1.025 301 D HN 0.586 nan 8.370 nan 0.000 0.511 302 W N 2.810 124.135 121.300 0.040 0.000 2.358 302 W HA -0.097 4.568 4.660 0.008 0.000 0.303 302 W C 1.999 178.570 176.519 0.086 0.000 1.208 302 W CA 0.037 57.410 57.345 0.046 0.000 1.274 302 W CB -0.198 29.267 29.460 0.010 0.000 1.138 302 W HN 0.425 nan 8.180 nan 0.000 0.515 303 I N 0.346 121.077 120.570 0.268 0.000 2.315 303 I HA -0.245 3.929 4.170 0.006 0.000 0.248 303 I C 2.534 178.755 176.117 0.173 0.000 1.117 303 I CA 1.711 63.128 61.300 0.196 0.000 1.404 303 I CB -1.122 36.948 38.000 0.116 0.000 1.071 303 I HN -0.030 nan 8.210 nan 0.000 0.419 304 A N 0.398 123.287 122.820 0.115 0.000 1.969 304 A HA -0.111 4.212 4.320 0.006 0.000 0.218 304 A C 2.299 179.959 177.584 0.127 0.000 1.169 304 A CA 1.162 53.250 52.037 0.085 0.000 0.635 304 A CB -0.592 18.438 19.000 0.049 0.000 0.810 304 A HN 0.292 nan 8.150 nan 0.000 0.445 305 I N -1.529 119.128 120.570 0.145 0.000 2.163 305 I HA -0.236 3.938 4.170 0.006 0.000 0.240 305 I C 2.411 178.738 176.117 0.351 0.000 1.081 305 I CA 1.733 63.165 61.300 0.221 0.000 1.353 305 I CB -1.360 36.671 38.000 0.052 0.000 1.054 305 I HN 0.594 nan 8.210 nan 0.000 0.407 306 Y N 2.101 122.536 120.300 0.225 0.000 2.139 306 Y HA -0.318 4.236 4.550 0.007 0.000 0.282 306 Y C 2.575 178.408 175.900 -0.112 0.000 1.179 306 Y CA 1.940 60.091 58.100 0.084 0.000 1.161 306 Y CB -0.216 38.228 38.460 -0.026 0.000 0.970 306 Y HN 0.262 nan 8.280 nan 0.000 0.511 307 Q N 0.029 119.725 119.800 -0.173 0.000 2.444 307 Q HA 0.025 4.369 4.340 0.006 0.000 0.206 307 Q C 0.099 175.939 176.000 -0.268 0.000 0.948 307 Q CA 0.512 56.153 55.803 -0.270 0.000 0.946 307 Q CB 0.159 28.845 28.738 -0.086 0.000 1.027 307 Q HN 0.448 nan 8.270 nan 0.000 0.513 308 R N -0.587 119.780 120.500 -0.222 0.000 3.651 308 R HA -0.218 4.126 4.340 0.006 0.000 0.292 308 R C 0.328 176.562 176.300 -0.110 0.000 1.161 308 R CA 0.739 56.579 56.100 -0.433 0.000 0.787 308 R CB -1.503 28.295 30.300 -0.838 0.000 1.249 308 R HN 0.174 nan 8.270 nan 0.000 0.476 309 K N 0.168 120.587 120.400 0.031 0.000 2.379 309 K HA 0.121 4.445 4.320 0.006 0.000 0.194 309 K C 0.507 177.177 176.600 0.116 0.000 1.031 309 K CA 0.339 56.655 56.287 0.048 0.000 1.037 309 K CB 0.714 33.223 32.500 0.014 0.000 0.824 309 K HN -0.040 nan 8.250 nan 0.000 0.516 310 V N 3.617 123.679 119.914 0.246 0.000 2.530 310 V HA -0.009 4.114 4.120 0.006 0.000 0.282 310 V C 0.128 176.303 176.094 0.136 0.000 1.048 310 V CA -0.545 61.863 62.300 0.180 0.000 0.997 310 V CB 0.909 32.868 31.823 0.227 0.000 0.987 310 V HN 0.312 nan 8.190 nan 0.000 0.477 311 E N 4.229 124.396 120.200 -0.055 0.000 2.344 311 E HA 0.541 4.895 4.350 0.006 0.000 0.270 311 E C -0.006 176.319 176.600 -0.458 0.000 1.021 311 E CA -0.450 55.856 56.400 -0.156 0.000 0.887 311 E CB 0.947 30.551 29.700 -0.160 0.000 0.997 311 E HN 0.729 nan 8.360 nan 0.000 0.429 312 A N 4.726 127.232 122.820 -0.524 0.000 2.371 312 A HA 0.245 4.569 4.320 0.006 0.000 0.257 312 A C -1.262 175.807 177.584 -0.858 0.000 1.089 312 A CA -1.304 50.081 52.037 -1.086 0.000 0.794 312 A CB 0.071 18.725 19.000 -0.577 0.000 1.029 312 A HN 0.799 nan 8.150 nan 0.000 0.488 313 P HA 0.076 nan 4.420 nan 0.000 0.236 313 P C -0.320 176.661 177.300 -0.532 0.000 1.177 313 P CA 0.876 63.509 63.100 -0.777 0.000 0.773 313 P CB -0.007 31.071 31.700 -1.037 0.000 0.878 314 F N 0.520 120.079 119.950 -0.651 0.000 2.623 314 F HA 0.440 4.971 4.527 0.006 0.000 0.323 314 F C -1.796 173.844 175.800 -0.267 0.000 1.158 314 F CA -1.108 56.641 58.000 -0.418 0.000 1.030 314 F CB 1.373 40.103 39.000 -0.450 0.000 1.280 314 F HN -0.377 nan 8.300 nan 0.000 0.474 315 I N 6.826 126.904 120.570 -0.820 0.000 2.420 315 I HA 0.293 4.467 4.170 0.006 0.000 0.282 315 I C -2.276 173.338 176.117 -0.839 0.000 1.019 315 I CA -1.823 59.085 61.300 -0.653 0.000 1.130 315 I CB 1.407 39.206 38.000 -0.335 0.000 1.262 315 I HN 0.428 nan 8.210 nan 0.000 0.454 316 P HA -0.042 nan 4.420 nan 0.000 0.264 316 P C -0.129 177.053 177.300 -0.197 0.000 1.179 316 P CA -0.005 62.785 63.100 -0.517 0.000 0.763 316 P CB 0.439 32.015 31.700 -0.207 0.000 0.806 317 K N 2.721 123.073 120.400 -0.081 0.000 2.453 317 K HA 0.024 4.347 4.320 0.006 0.000 0.280 317 K C -0.092 176.560 176.600 0.086 0.000 1.045 317 K CA 0.453 56.746 56.287 0.011 0.000 1.059 317 K CB -0.294 32.224 32.500 0.029 0.000 0.901 317 K HN 0.416 nan 8.250 nan 0.000 0.475 318 F N 2.961 122.887 119.950 -0.040 0.000 2.410 318 F HA 0.197 4.728 4.527 0.006 0.000 0.349 318 F C 0.284 176.086 175.800 0.003 0.000 1.117 318 F CA -0.517 57.472 58.000 -0.019 0.000 1.104 318 F CB 0.819 39.800 39.000 -0.032 0.000 1.122 318 F HN 0.358 nan 8.300 nan 0.000 0.483 319 K N 4.718 124.688 120.400 -0.716 0.000 2.934 319 K HA 0.500 4.823 4.320 0.006 0.000 0.210 319 K C -0.218 175.957 176.600 -0.708 0.000 1.122 319 K CA 0.003 55.941 56.287 -0.583 0.000 1.033 319 K CB 0.657 33.021 32.500 -0.227 0.000 0.779 319 K HN 1.006 nan 8.250 nan 0.000 0.459 320 G N 2.197 110.166 108.800 -1.386 0.000 2.662 320 G HA2 -0.146 3.818 3.960 0.006 0.000 0.686 320 G HA3 -0.146 3.818 3.960 0.006 0.000 0.686 320 G C -2.991 171.739 174.900 -0.282 0.000 1.271 320 G CA -1.334 43.384 45.100 -0.638 0.000 0.816 320 G HN 0.008 nan 8.290 nan 0.000 0.608 321 P HA 0.419 nan 4.420 nan 0.000 0.271 321 P C 1.110 178.234 177.300 -0.293 0.000 1.220 321 P CA 1.622 64.718 63.100 -0.006 0.000 0.768 321 P CB 0.908 32.693 31.700 0.141 0.000 0.848 322 G N 2.113 110.615 108.800 -0.497 0.000 2.179 322 G HA2 -0.251 3.713 3.960 0.006 0.000 0.260 322 G HA3 -0.251 3.713 3.960 0.006 0.000 0.260 322 G C 0.101 174.915 174.900 -0.143 0.000 0.977 322 G CA 0.227 44.959 45.100 -0.614 0.000 0.641 322 G HN 0.724 nan 8.290 nan 0.000 0.533 323 D N 0.878 121.259 120.400 -0.032 0.000 2.458 323 D HA 0.419 5.062 4.640 0.006 0.000 0.243 323 D C 1.623 178.052 176.300 0.214 0.000 1.146 323 D CA 1.151 55.177 54.000 0.044 0.000 0.877 323 D CB 0.687 41.471 40.800 -0.027 0.000 1.176 323 D HN 0.402 nan 8.370 nan 0.000 0.461 324 T N -0.489 114.190 114.554 0.208 0.000 3.174 324 T HA 0.076 4.429 4.350 0.006 0.000 0.269 324 T C 1.483 176.396 174.700 0.355 0.000 1.017 324 T CA 0.190 62.505 62.100 0.357 0.000 0.899 324 T CB -0.350 68.646 68.868 0.213 0.000 1.077 324 T HN 0.275 nan 8.240 nan 0.000 0.552 325 S N 1.753 117.588 115.700 0.225 0.000 2.474 325 S HA -0.045 4.429 4.470 0.006 0.000 0.235 325 S C 1.529 176.215 174.600 0.142 0.000 0.997 325 S CA 0.235 58.528 58.200 0.155 0.000 0.949 325 S CB -0.600 62.655 63.200 0.092 0.000 0.766 325 S HN 0.476 nan 8.310 nan 0.000 0.517 326 N N 0.702 119.495 118.700 0.155 0.000 2.449 326 N HA 0.254 4.997 4.740 0.006 0.000 0.191 326 N C -1.052 174.285 175.510 -0.287 0.000 1.161 326 N CA 0.353 53.392 53.050 -0.018 0.000 0.863 326 N CB -0.105 38.381 38.487 -0.003 0.000 0.980 326 N HN 0.433 nan 8.380 nan 0.000 0.458 327 F N 0.197 120.234 119.950 0.145 0.000 2.563 327 F HA 0.286 4.817 4.527 0.006 0.000 0.316 327 F C 0.522 176.401 175.800 0.132 0.000 1.076 327 F CA -1.212 56.892 58.000 0.174 0.000 0.921 327 F CB 1.349 40.492 39.000 0.238 0.000 1.209 327 F HN -0.258 nan 8.300 nan 0.000 0.462 328 D N 1.183 121.757 120.400 0.289 0.000 2.360 328 D HA 0.113 4.756 4.640 0.006 0.000 0.242 328 D C -0.570 175.749 176.300 0.032 0.000 1.184 328 D CA 0.149 54.181 54.000 0.053 0.000 0.930 328 D CB 0.647 41.336 40.800 -0.185 0.000 1.161 328 D HN 0.353 nan 8.370 nan 0.000 0.447 329 D N -0.151 120.184 120.400 -0.108 0.000 2.253 329 D HA 0.333 4.977 4.640 0.006 0.000 0.249 329 D C -0.488 175.677 176.300 -0.225 0.000 1.049 329 D CA 0.052 54.029 54.000 -0.038 0.000 0.929 329 D CB 0.796 41.593 40.800 -0.005 0.000 1.176 329 D HN 0.251 nan 8.370 nan 0.000 0.437 330 Y N -0.123 120.205 120.300 0.047 0.000 2.553 330 Y HA 0.183 4.737 4.550 0.006 0.000 0.347 330 Y C 0.578 176.492 175.900 0.024 0.000 1.019 330 Y CA -0.938 57.182 58.100 0.033 0.000 1.032 330 Y CB 1.561 40.038 38.460 0.028 0.000 1.284 330 Y HN 0.144 nan 8.280 nan 0.000 0.466 331 E N 1.691 121.996 120.200 0.175 0.000 2.390 331 E HA 0.132 4.485 4.350 0.006 0.000 0.261 331 E C -0.861 175.796 176.600 0.096 0.000 1.076 331 E CA -0.297 56.165 56.400 0.103 0.000 0.905 331 E CB 0.601 30.347 29.700 0.077 0.000 0.984 331 E HN 0.343 nan 8.360 nan 0.000 0.427 332 E N 2.033 122.272 120.200 0.064 0.000 2.171 332 E HA 0.313 4.667 4.350 0.006 0.000 0.271 332 E C -0.947 175.673 176.600 0.034 0.000 0.916 332 E CA -0.323 56.105 56.400 0.048 0.000 0.774 332 E CB 1.816 31.542 29.700 0.043 0.000 1.128 332 E HN 0.397 nan 8.360 nan 0.000 0.403 333 E N 0.974 121.189 120.200 0.025 0.000 2.343 333 E HA 0.200 4.554 4.350 0.006 0.000 0.270 333 E C -0.896 175.715 176.600 0.018 0.000 0.895 333 E CA -0.860 55.551 56.400 0.020 0.000 0.767 333 E CB 1.842 31.551 29.700 0.015 0.000 1.248 333 E HN 0.152 nan 8.360 nan 0.000 0.440 334 E N 1.767 121.979 120.200 0.020 0.000 2.481 334 E HA -0.028 4.326 4.350 0.006 0.000 0.263 334 E C -0.609 176.004 176.600 0.023 0.000 0.992 334 E CA 0.220 56.633 56.400 0.023 0.000 0.938 334 E CB 0.366 30.079 29.700 0.021 0.000 0.933 334 E HN 0.275 nan 8.360 nan 0.000 0.453 335 I N 5.148 125.740 120.570 0.036 0.000 2.282 335 I HA 0.196 4.370 4.170 0.006 0.000 0.290 335 I C 0.757 176.905 176.117 0.051 0.000 1.090 335 I CA -0.119 61.211 61.300 0.049 0.000 1.231 335 I CB 0.023 38.076 38.000 0.089 0.000 1.434 335 I HN 0.374 nan 8.210 nan 0.000 0.487 336 R N 4.918 125.439 120.500 0.035 0.000 2.308 336 R HA 0.629 4.973 4.340 0.006 0.000 0.305 336 R C -0.793 175.532 176.300 0.041 0.000 1.053 336 R CA -0.230 55.889 56.100 0.032 0.000 0.957 336 R CB 1.169 31.480 30.300 0.018 0.000 1.022 336 R HN 0.398 nan 8.270 nan 0.000 0.461 340 N N 3.741 122.454 118.700 0.023 0.000 2.400 340 N HA 0.274 5.017 4.740 0.006 0.000 0.288 340 N C -0.830 174.696 175.510 0.028 0.000 1.024 340 N CA -0.240 52.824 53.050 0.023 0.000 0.894 340 N CB 2.303 40.802 38.487 0.020 0.000 1.173 340 N HN 0.336 nan 8.380 nan 0.000 0.487 341 E N 2.033 122.252 120.200 0.032 0.000 2.376 341 E HA 0.005 4.359 4.350 0.006 0.000 0.266 341 E C -0.689 175.936 176.600 0.041 0.000 1.009 341 E CA -0.083 56.341 56.400 0.040 0.000 0.902 341 E CB 0.481 30.209 29.700 0.046 0.000 0.972 341 E HN 0.146 nan 8.360 nan 0.000 0.439 342 K N 3.091 123.517 120.400 0.043 0.000 2.182 342 K HA 0.234 4.558 4.320 0.006 0.000 0.262 342 K C -0.119 176.537 176.600 0.093 0.000 0.957 342 K CA -0.637 55.680 56.287 0.050 0.000 0.842 342 K CB 1.305 33.824 32.500 0.033 0.000 1.099 342 K HN 0.771 nan 8.250 nan 0.000 0.438 343 C N 1.442 120.803 119.300 0.101 0.000 4.365 343 C HA -0.139 4.325 4.460 0.006 0.000 0.299 343 C C 1.896 176.995 174.990 0.182 0.000 1.409 343 C CA 0.487 59.597 59.018 0.154 0.000 2.007 343 C CB -2.522 25.400 27.740 0.304 0.000 1.264 343 C HN 1.058 nan 8.230 nan 0.000 0.777 344 G N 0.699 109.565 108.800 0.110 0.000 2.446 344 G HA2 -0.200 3.764 3.960 0.006 0.000 0.217 344 G HA3 -0.200 3.764 3.960 0.006 0.000 0.217 344 G C 1.595 176.545 174.900 0.082 0.000 1.168 344 G CA 1.277 46.441 45.100 0.106 0.000 0.771 344 G HN 0.642 nan 8.290 nan 0.000 0.551 345 K N 0.582 120.999 120.400 0.028 0.000 2.026 345 K HA -0.085 4.239 4.320 0.006 0.000 0.208 345 K C 2.469 179.028 176.600 -0.069 0.000 1.048 345 K CA 1.484 57.764 56.287 -0.012 0.000 0.929 345 K CB -0.370 32.113 32.500 -0.027 0.000 0.713 345 K HN 0.301 nan 8.250 nan 0.000 0.439 346 E N -0.128 119.976 120.200 -0.161 0.000 2.118 346 E HA -0.140 4.213 4.350 0.006 0.000 0.195 346 E C 1.158 177.433 176.600 -0.542 0.000 0.992 346 E CA 1.235 57.384 56.400 -0.418 0.000 0.804 346 E CB -0.134 29.180 29.700 -0.643 0.000 0.741 346 E HN 0.236 nan 8.360 nan 0.000 0.458 347 F N -0.313 119.644 119.950 0.013 0.000 2.647 347 F HA 0.215 4.746 4.527 0.006 0.000 0.300 347 F C 1.534 177.389 175.800 0.091 0.000 1.106 347 F CA -0.089 57.939 58.000 0.046 0.000 1.313 347 F CB -0.044 38.941 39.000 -0.024 0.000 1.007 347 F HN -0.142 nan 8.300 nan 0.000 0.536 348 T N 0.140 114.787 114.554 0.154 0.000 2.685 348 T HA -0.305 4.049 4.350 0.006 0.000 0.268 348 T C 1.872 176.657 174.700 0.142 0.000 1.034 348 T CA 2.181 64.357 62.100 0.127 0.000 1.149 348 T CB -0.295 68.606 68.868 0.056 0.000 0.860 348 T HN 0.599 nan 8.240 nan 0.000 0.449 349 E N 0.085 120.362 120.200 0.129 0.000 2.482 349 E HA 0.044 4.397 4.350 0.006 0.000 0.196 349 E C 0.826 177.507 176.600 0.134 0.000 1.047 349 E CA -0.219 56.234 56.400 0.089 0.000 0.869 349 E CB -0.249 29.464 29.700 0.022 0.000 0.836 349 E HN 0.469 nan 8.360 nan 0.000 0.520 350 F N 0.000 120.014 119.950 0.107 0.000 2.286 350 F HA 0.000 4.531 4.527 0.006 0.000 0.279 350 F CA 0.000 58.066 58.000 0.109 0.000 1.383 350 F CB 0.000 39.092 39.000 0.153 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574