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 1oev_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHXSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI M 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.658 176.600 0.097 0.000 1.382 2 E CA 0.000 56.438 56.400 0.063 0.000 0.976 2 E CB 0.000 29.737 29.700 0.062 0.000 0.812 3 M N 0.567 120.232 119.600 0.109 0.000 2.562 3 M HA 0.117 4.597 4.480 -0.001 0.000 0.257 3 M C 1.420 177.889 176.300 0.283 0.000 1.099 3 M CA 1.315 56.729 55.300 0.190 0.000 1.099 3 M CB -0.010 32.670 32.600 0.134 0.000 1.427 3 M HN 0.465 nan 8.290 nan 0.000 0.489 4 E N 1.724 122.038 120.200 0.190 0.000 2.110 4 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 4 E C 1.761 178.510 176.600 0.248 0.000 0.988 4 E CA 1.420 57.944 56.400 0.207 0.000 0.804 4 E CB 0.127 29.888 29.700 0.103 0.000 0.745 4 E HN 0.639 nan 8.360 nan 0.000 0.458 5 K N 0.331 120.831 120.400 0.167 0.000 2.103 5 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 5 K C 2.223 178.894 176.600 0.119 0.000 1.052 5 K CA 1.180 57.542 56.287 0.125 0.000 0.945 5 K CB -0.090 32.459 32.500 0.080 0.000 0.722 5 K HN 0.174 nan 8.250 nan 0.000 0.443 6 E N 0.626 120.915 120.200 0.148 0.000 2.085 6 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 6 E C 1.849 178.495 176.600 0.076 0.000 0.994 6 E CA 1.106 57.577 56.400 0.117 0.000 0.801 6 E CB -0.089 29.731 29.700 0.201 0.000 0.743 6 E HN 0.254 nan 8.360 nan 0.000 0.453 7 F N 1.722 121.721 119.950 0.082 0.000 2.075 7 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 7 F C 2.086 177.908 175.800 0.036 0.000 1.113 7 F CA 1.950 59.996 58.000 0.076 0.000 1.218 7 F CB -0.089 39.063 39.000 0.253 0.000 0.984 7 F HN -0.002 nan 8.300 nan 0.000 0.472 8 E N -0.301 119.986 120.200 0.146 0.000 2.118 8 E HA -0.277 4.073 4.350 -0.001 0.000 0.195 8 E C 2.251 178.787 176.600 -0.107 0.000 0.992 8 E CA 1.202 57.616 56.400 0.023 0.000 0.804 8 E CB -0.319 29.457 29.700 0.127 0.000 0.741 8 E HN 0.498 nan 8.360 nan 0.000 0.458 9 Q N 0.607 120.343 119.800 -0.106 0.000 2.050 9 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 9 Q C 2.200 178.036 176.000 -0.273 0.000 0.980 9 Q CA 1.216 56.931 55.803 -0.146 0.000 0.840 9 Q CB -0.049 28.626 28.738 -0.104 0.000 0.898 9 Q HN 0.356 nan 8.270 nan 0.000 0.424 10 I N 0.919 121.213 120.570 -0.460 0.000 2.315 10 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 10 I C 1.928 177.630 176.117 -0.692 0.000 1.117 10 I CA 1.047 61.887 61.300 -0.766 0.000 1.404 10 I CB -0.256 36.867 38.000 -1.462 0.000 1.071 10 I HN 0.116 nan 8.210 nan 0.000 0.419 11 D N 1.022 121.120 120.400 -0.503 0.000 2.092 11 D HA -0.223 4.416 4.640 -0.001 0.000 0.193 11 D C 2.154 178.370 176.300 -0.140 0.000 0.994 11 D CA 1.336 55.210 54.000 -0.211 0.000 0.828 11 D CB -0.089 40.582 40.800 -0.214 0.000 0.963 11 D HN 0.136 nan 8.370 nan 0.000 0.450 12 K N 0.098 120.416 120.400 -0.137 0.000 2.097 12 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 12 K C 1.745 178.291 176.600 -0.091 0.000 1.049 12 K CA 1.527 57.763 56.287 -0.085 0.000 0.933 12 K CB 0.005 32.464 32.500 -0.067 0.000 0.717 12 K HN 0.148 nan 8.250 nan 0.000 0.442 13 S N -0.870 114.749 115.700 -0.135 0.000 2.593 13 S HA 0.124 4.593 4.470 -0.001 0.000 0.217 13 S C 1.088 175.616 174.600 -0.120 0.000 0.966 13 S CA 0.251 58.378 58.200 -0.122 0.000 0.914 13 S CB 0.240 63.356 63.200 -0.140 0.000 0.776 13 S HN 0.473 nan 8.310 nan 0.000 0.523 14 G N 1.889 110.612 108.800 -0.127 0.000 2.305 14 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.287 14 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.287 14 G C 0.403 175.248 174.900 -0.092 0.000 1.036 14 G CA 0.443 45.499 45.100 -0.072 0.000 0.887 14 G HN 1.217 nan 8.290 nan 0.000 0.505 15 S N -2.282 113.281 115.700 -0.229 0.000 2.574 15 S HA 0.240 4.709 4.470 -0.001 0.000 0.242 15 S C 1.386 175.859 174.600 -0.211 0.000 0.982 15 S CA 0.257 58.336 58.200 -0.203 0.000 0.977 15 S CB -0.210 62.855 63.200 -0.225 0.000 0.814 15 S HN 0.538 nan 8.310 nan 0.000 0.464 16 W N 2.131 123.394 121.300 -0.062 0.000 2.335 16 W HA -0.083 4.577 4.660 -0.001 0.000 0.311 16 W C 2.740 179.286 176.519 0.046 0.000 1.213 16 W CA 1.079 58.399 57.345 -0.041 0.000 1.274 16 W CB -0.406 29.010 29.460 -0.073 0.000 1.148 16 W HN 0.480 nan 8.180 nan 0.000 0.498 17 A N 0.337 123.318 122.820 0.268 0.000 1.908 17 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 17 A C 2.017 179.717 177.584 0.193 0.000 1.181 17 A CA 2.448 54.621 52.037 0.228 0.000 0.627 17 A CB -1.257 17.832 19.000 0.148 0.000 0.818 17 A HN 0.236 nan 8.150 nan 0.000 0.445 18 A N -0.264 122.620 122.820 0.107 0.000 1.897 18 A HA 0.037 4.356 4.320 -0.001 0.000 0.215 18 A C 2.009 179.635 177.584 0.070 0.000 1.181 18 A CA 1.348 53.420 52.037 0.059 0.000 0.620 18 A CB -0.407 18.597 19.000 0.007 0.000 0.821 18 A HN 0.403 nan 8.150 nan 0.000 0.443 19 I N -1.369 119.246 120.570 0.076 0.000 2.226 19 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 19 I C 2.422 178.661 176.117 0.203 0.000 1.100 19 I CA 1.630 62.990 61.300 0.101 0.000 1.374 19 I CB -1.298 36.726 38.000 0.040 0.000 1.057 19 I HN 0.561 nan 8.210 nan 0.000 0.413 20 Y N 2.075 122.469 120.300 0.157 0.000 2.220 20 Y HA -0.268 4.282 4.550 -0.001 0.000 0.291 20 Y C 2.751 178.725 175.900 0.123 0.000 1.129 20 Y CA 1.915 60.116 58.100 0.168 0.000 1.161 20 Y CB -0.415 38.154 38.460 0.181 0.000 0.997 20 Y HN 0.125 nan 8.280 nan 0.000 0.522 21 Q N 0.691 120.484 119.800 -0.011 0.000 2.124 21 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 21 Q C 1.702 177.667 176.000 -0.059 0.000 0.977 21 Q CA 2.187 57.935 55.803 -0.092 0.000 0.850 21 Q CB -0.658 28.084 28.738 0.007 0.000 0.901 21 Q HN 0.578 nan 8.270 nan 0.000 0.429 22 D N -0.841 119.561 120.400 0.004 0.000 2.144 22 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 22 D C 1.685 178.004 176.300 0.033 0.000 0.978 22 D CA 1.170 55.200 54.000 0.049 0.000 0.833 22 D CB -0.081 40.754 40.800 0.057 0.000 0.961 22 D HN 0.395 nan 8.370 nan 0.000 0.470 23 I N 0.104 120.671 120.570 -0.006 0.000 2.163 23 I HA -0.256 3.914 4.170 -0.001 0.000 0.243 23 I C 2.580 178.653 176.117 -0.073 0.000 1.085 23 I CA 0.962 62.253 61.300 -0.016 0.000 1.347 23 I CB -0.228 37.790 38.000 0.030 0.000 1.044 23 I HN -0.002 nan 8.210 nan 0.000 0.408 24 R N -0.495 119.888 120.500 -0.195 0.000 2.103 24 R HA -0.246 4.093 4.340 -0.001 0.000 0.242 24 R C 2.374 178.668 176.300 -0.011 0.000 1.142 24 R CA 1.777 57.785 56.100 -0.154 0.000 0.960 24 R CB -0.735 29.422 30.300 -0.239 0.000 0.858 24 R HN 0.577 nan 8.270 nan 0.000 0.439 25 H N 0.593 119.609 119.070 -0.090 0.000 2.395 25 H HA -0.048 4.507 4.556 -0.001 0.000 0.299 25 H C 1.320 176.618 175.328 -0.050 0.000 1.070 25 H CA 1.191 57.204 56.048 -0.058 0.000 1.356 25 H CB 0.365 30.099 29.762 -0.046 0.000 1.401 25 H HN 0.303 nan 8.280 nan 0.000 0.524 26 E N 0.633 120.770 120.200 -0.103 0.000 2.347 26 E HA 0.066 4.415 4.350 -0.001 0.000 0.196 26 E C 0.774 177.305 176.600 -0.115 0.000 1.008 26 E CA 0.069 56.380 56.400 -0.147 0.000 0.852 26 E CB 0.232 29.896 29.700 -0.060 0.000 0.783 26 E HN 0.350 nan 8.360 nan 0.000 0.505 27 A N 1.576 124.354 122.820 -0.070 0.000 2.483 27 A HA 0.112 4.431 4.320 -0.001 0.000 0.238 27 A C 0.419 177.946 177.584 -0.096 0.000 1.070 27 A CA -0.217 51.799 52.037 -0.034 0.000 0.770 27 A CB 0.362 19.372 19.000 0.018 0.000 1.008 27 A HN 0.046 nan 8.150 nan 0.000 0.497 28 S N 0.596 116.235 115.700 -0.102 0.000 2.573 28 S HA 0.257 4.726 4.470 -0.001 0.000 0.277 28 S C -0.172 174.195 174.600 -0.389 0.000 1.346 28 S CA 0.129 58.125 58.200 -0.340 0.000 1.034 28 S CB 0.478 63.497 63.200 -0.303 0.000 0.879 28 S HN 0.725 nan 8.310 nan 0.000 0.528 29 D N 0.684 120.659 120.400 -0.708 0.000 2.542 29 D HA 0.538 5.178 4.640 -0.001 0.000 0.252 29 D C -1.455 174.358 176.300 -0.810 0.000 1.222 29 D CA -0.343 53.362 54.000 -0.492 0.000 0.895 29 D CB 0.316 40.967 40.800 -0.249 0.000 1.207 29 D HN 0.190 nan 8.370 nan 0.000 0.558 30 F N 2.938 122.578 119.950 -0.516 0.000 2.579 30 F HA 0.584 5.110 4.527 -0.001 0.000 0.324 30 F C -1.736 173.999 175.800 -0.108 0.000 1.058 30 F CA -1.987 55.731 58.000 -0.470 0.000 0.944 30 F CB 1.460 39.941 39.000 -0.864 0.000 1.245 30 F HN 0.115 nan 8.300 nan 0.000 0.477 31 P HA 0.182 nan 4.420 nan 0.000 0.275 31 P C -0.830 176.632 177.300 0.270 0.000 1.228 31 P CA -0.260 62.959 63.100 0.199 0.000 0.786 31 P CB 0.900 32.682 31.700 0.137 0.000 0.927 32 C N 2.903 122.335 119.300 0.221 0.000 3.163 32 C HA 0.323 4.783 4.460 -0.001 0.000 0.228 32 C C 1.973 177.020 174.990 0.095 0.000 1.593 32 C CA -0.272 58.858 59.018 0.186 0.000 1.489 32 C CB -1.402 26.445 27.740 0.178 0.000 2.294 32 C HN 0.670 nan 8.230 nan 0.000 0.508 33 R N 0.691 121.240 120.500 0.081 0.000 2.075 33 R HA -0.059 4.281 4.340 -0.001 0.000 0.232 33 R C 2.060 178.354 176.300 -0.010 0.000 1.126 33 R CA 1.449 57.571 56.100 0.036 0.000 0.963 33 R CB -0.193 30.132 30.300 0.042 0.000 0.858 33 R HN 0.493 nan 8.270 nan 0.000 0.435 34 V N 0.576 120.490 119.914 -0.001 0.000 2.343 34 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 34 V C 2.284 178.206 176.094 -0.287 0.000 1.051 34 V CA 1.941 64.200 62.300 -0.069 0.000 1.036 34 V CB -0.823 31.024 31.823 0.041 0.000 0.654 34 V HN 0.458 nan 8.190 nan 0.000 0.451 35 A N -0.649 122.021 122.820 -0.249 0.000 1.978 35 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 35 A C 2.193 179.582 177.584 -0.325 0.000 1.170 35 A CA 1.677 53.442 52.037 -0.452 0.000 0.636 35 A CB -0.322 18.668 19.000 -0.018 0.000 0.810 35 A HN 0.423 nan 8.150 nan 0.000 0.448 36 K N -0.517 119.787 120.400 -0.159 0.000 2.393 36 K HA 0.249 4.568 4.320 -0.001 0.000 0.193 36 K C 0.140 176.682 176.600 -0.096 0.000 1.026 36 K CA -0.132 56.101 56.287 -0.091 0.000 1.064 36 K CB -0.219 32.264 32.500 -0.029 0.000 0.833 36 K HN 0.474 nan 8.250 nan 0.000 0.521 37 L N 2.554 123.698 121.223 -0.132 0.000 2.578 37 L HA -0.043 4.296 4.340 -0.001 0.000 0.279 37 L C -1.215 175.598 176.870 -0.095 0.000 1.227 37 L CA -0.907 53.871 54.840 -0.102 0.000 0.900 37 L CB 0.047 42.038 42.059 -0.113 0.000 1.144 37 L HN -0.110 nan 8.230 nan 0.000 0.496 38 P HA -0.223 nan 4.420 nan 0.000 0.217 38 P C 1.178 178.455 177.300 -0.039 0.000 1.151 38 P CA 1.407 64.483 63.100 -0.040 0.000 0.849 38 P CB 0.064 31.750 31.700 -0.023 0.000 0.787 39 K N -1.406 118.970 120.400 -0.041 0.000 2.362 39 K HA -0.053 4.267 4.320 -0.001 0.000 0.200 39 K C 1.054 177.637 176.600 -0.030 0.000 1.046 39 K CA 1.269 57.541 56.287 -0.025 0.000 0.952 39 K CB -0.535 31.956 32.500 -0.016 0.000 0.753 39 K HN 0.066 nan 8.250 nan 0.000 0.466 40 N N 1.176 119.824 118.700 -0.087 0.000 2.230 40 N HA 0.014 4.753 4.740 -0.001 0.000 0.202 40 N C 0.832 176.303 175.510 -0.067 0.000 1.119 40 N CA 0.206 53.189 53.050 -0.113 0.000 0.851 40 N CB 0.628 38.856 38.487 -0.431 0.000 0.990 40 N HN 0.332 nan 8.380 nan 0.000 0.497 41 K N 1.730 122.104 120.400 -0.044 0.000 2.063 41 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 41 K C 1.328 177.931 176.600 0.006 0.000 1.048 41 K CA 1.536 57.810 56.287 -0.022 0.000 0.928 41 K CB -0.006 32.483 32.500 -0.017 0.000 0.713 41 K HN 0.332 nan 8.250 nan 0.000 0.442 42 N N -0.561 118.150 118.700 0.019 0.000 2.521 42 N HA -0.069 4.670 4.740 -0.001 0.000 0.188 42 N C 1.008 176.552 175.510 0.057 0.000 1.146 42 N CA 0.134 53.201 53.050 0.027 0.000 0.893 42 N CB 0.216 38.720 38.487 0.028 0.000 0.975 42 N HN 0.104 nan 8.380 nan 0.000 0.451 43 R N -0.623 119.940 120.500 0.104 0.000 2.334 43 R HA 0.199 4.539 4.340 -0.001 0.000 0.216 43 R C -0.473 175.929 176.300 0.169 0.000 0.905 43 R CA -0.091 56.115 56.100 0.177 0.000 1.064 43 R CB 0.108 30.602 30.300 0.324 0.000 1.046 43 R HN 0.271 nan 8.270 nan 0.000 0.508 44 N N 0.829 119.593 118.700 0.107 0.000 2.342 44 N HA 0.126 4.866 4.740 -0.001 0.000 0.293 44 N C 0.103 175.594 175.510 -0.031 0.000 1.026 44 N CA -0.236 52.859 53.050 0.075 0.000 0.857 44 N CB 2.269 40.810 38.487 0.089 0.000 1.256 44 N HN 0.010 nan 8.380 nan 0.000 0.484 45 R N 1.831 122.263 120.500 -0.114 0.000 2.075 45 R HA 0.025 4.365 4.340 -0.001 0.000 0.226 45 R C -0.348 175.684 176.300 -0.447 0.000 1.114 45 R CA 1.298 57.189 56.100 -0.349 0.000 0.972 45 R CB 0.206 30.191 30.300 -0.524 0.000 0.869 45 R HN 0.480 nan 8.270 nan 0.000 0.437 46 Y N -0.513 119.795 120.300 0.013 0.000 2.376 46 Y HA 0.377 4.927 4.550 -0.001 0.000 0.340 46 Y C 0.739 176.649 175.900 0.016 0.000 0.965 46 Y CA -1.004 57.103 58.100 0.011 0.000 1.078 46 Y CB 1.710 40.173 38.460 0.005 0.000 1.193 46 Y HN -0.174 nan 8.280 nan 0.000 0.452 47 R N 0.718 121.320 120.500 0.169 0.000 2.148 47 R HA -0.111 4.229 4.340 -0.001 0.000 0.227 47 R C 0.483 176.838 176.300 0.093 0.000 1.103 47 R CA 1.614 57.774 56.100 0.099 0.000 0.983 47 R CB 0.100 30.445 30.300 0.075 0.000 0.874 47 R HN 0.794 nan 8.270 nan 0.000 0.451 48 D N -0.891 119.572 120.400 0.106 0.000 2.340 48 D HA -0.001 4.639 4.640 -0.001 0.000 0.217 48 D C -0.192 176.141 176.300 0.055 0.000 1.081 48 D CA 0.099 54.138 54.000 0.066 0.000 0.842 48 D CB 0.422 41.247 40.800 0.042 0.000 0.934 48 D HN -0.135 nan 8.370 nan 0.000 0.511 49 V N 0.860 120.827 119.914 0.089 0.000 2.340 49 V HA 0.395 4.515 4.120 -0.001 0.000 0.277 49 V C -0.425 175.705 176.094 0.062 0.000 1.017 49 V CA -0.569 61.768 62.300 0.062 0.000 0.820 49 V CB 1.232 33.110 31.823 0.092 0.000 1.028 49 V HN 0.038 nan 8.190 nan 0.000 0.436 50 S N 6.071 121.777 115.700 0.010 0.000 2.568 50 S HA 0.700 5.170 4.470 -0.001 0.000 0.293 50 S C -2.863 171.689 174.600 -0.079 0.000 1.089 50 S CA -1.221 56.995 58.200 0.028 0.000 0.945 50 S CB 2.714 65.949 63.200 0.059 0.000 1.077 50 S HN 0.549 nan 8.310 nan 0.000 0.485 51 P HA 0.329 nan 4.420 nan 0.000 0.280 51 P C -0.870 176.411 177.300 -0.032 0.000 1.244 51 P CA -0.462 62.577 63.100 -0.103 0.000 0.784 51 P CB 0.147 31.840 31.700 -0.011 0.000 0.913 52 F N 1.628 121.581 119.950 0.005 0.000 2.553 52 F HA -0.015 4.511 4.527 -0.001 0.000 0.356 52 F C 1.914 177.666 175.800 -0.079 0.000 1.142 52 F CA 0.347 58.320 58.000 -0.045 0.000 1.322 52 F CB -0.475 38.402 39.000 -0.206 0.000 1.126 52 F HN 0.334 nan 8.300 nan 0.000 0.599 53 D N 0.508 121.024 120.400 0.193 0.000 2.123 53 D HA -0.228 4.411 4.640 -0.001 0.000 0.196 53 D C 2.016 178.362 176.300 0.077 0.000 0.992 53 D CA 2.196 56.270 54.000 0.123 0.000 0.833 53 D CB -0.457 40.417 40.800 0.123 0.000 0.954 53 D HN 0.786 nan 8.370 nan 0.000 0.455 54 H N 0.217 119.326 119.070 0.066 0.000 2.457 54 H HA 0.041 4.596 4.556 -0.001 0.000 0.294 54 H C 1.513 176.872 175.328 0.052 0.000 1.064 54 H CA 1.712 57.752 56.048 -0.015 0.000 1.330 54 H CB -0.309 29.335 29.762 -0.197 0.000 1.395 54 H HN 0.064 nan 8.280 nan 0.000 0.541 55 S N 0.350 115.942 115.700 -0.179 0.000 2.578 55 S HA 0.139 4.609 4.470 -0.001 0.000 0.231 55 S C 0.799 175.422 174.600 0.039 0.000 0.994 55 S CA -0.772 57.453 58.200 0.041 0.000 0.956 55 S CB -0.021 63.228 63.200 0.083 0.000 0.870 55 S HN 0.633 nan 8.310 nan 0.000 0.494 56 R N 1.301 121.813 120.500 0.020 0.000 2.594 56 R HA 0.334 4.674 4.340 -0.001 0.000 0.272 56 R C -0.342 175.953 176.300 -0.008 0.000 1.074 56 R CA -0.555 55.548 56.100 0.005 0.000 1.105 56 R CB 0.198 30.520 30.300 0.037 0.000 1.008 56 R HN 0.117 nan 8.270 nan 0.000 0.472 57 I N 2.643 123.176 120.570 -0.062 0.000 2.416 57 I HA 0.124 4.294 4.170 -0.001 0.000 0.288 57 I C 0.357 176.415 176.117 -0.097 0.000 1.051 57 I CA -0.215 61.037 61.300 -0.081 0.000 1.375 57 I CB 0.989 38.913 38.000 -0.127 0.000 1.407 57 I HN 0.627 nan 8.210 nan 0.000 0.516 58 K N 5.811 126.178 120.400 -0.054 0.000 2.213 58 K HA 0.386 4.706 4.320 -0.001 0.000 0.270 58 K C -0.663 175.875 176.600 -0.105 0.000 1.002 58 K CA -1.023 55.242 56.287 -0.036 0.000 0.868 58 K CB 1.498 34.030 32.500 0.053 0.000 1.093 58 K HN 0.213 nan 8.250 nan 0.000 0.454 59 L N 3.031 124.177 121.223 -0.129 0.000 2.485 59 L HA 0.010 4.349 4.340 -0.001 0.000 0.275 59 L C 0.476 177.331 176.870 -0.024 0.000 1.207 59 L CA 0.451 55.198 54.840 -0.156 0.000 0.855 59 L CB -0.272 41.703 42.059 -0.141 0.000 1.114 59 L HN 0.579 nan 8.230 nan 0.000 0.485 60 H N 3.188 122.266 119.070 0.013 0.000 2.820 60 H HA 0.358 4.914 4.556 -0.001 0.000 0.248 60 H C -0.399 174.944 175.328 0.025 0.000 1.714 60 H CA -0.416 55.647 56.048 0.026 0.000 1.334 60 H CB 0.111 29.902 29.762 0.047 0.000 1.693 60 H HN 0.504 nan 8.280 nan 0.000 0.548 61 Q N 0.340 120.213 119.800 0.122 0.000 2.386 61 Q HA 0.218 4.558 4.340 -0.001 0.000 0.274 61 Q C -0.178 175.854 176.000 0.054 0.000 1.011 61 Q CA -0.934 54.914 55.803 0.074 0.000 0.867 61 Q CB 1.604 30.373 28.738 0.052 0.000 1.409 61 Q HN 0.279 nan 8.270 nan 0.000 0.395 62 E N 1.272 121.499 120.200 0.045 0.000 2.274 62 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 62 E C 0.262 176.880 176.600 0.031 0.000 0.996 62 E CA 1.373 57.795 56.400 0.036 0.000 0.840 62 E CB 0.303 30.022 29.700 0.031 0.000 0.772 62 E HN 0.747 nan 8.360 nan 0.000 0.491 63 D N 0.689 121.107 120.400 0.030 0.000 2.092 63 D HA -0.095 4.545 4.640 -0.001 0.000 0.203 63 D C 0.475 176.789 176.300 0.023 0.000 0.978 63 D CA 0.886 54.903 54.000 0.028 0.000 0.861 63 D CB 0.343 41.163 40.800 0.033 0.000 1.005 63 D HN -0.114 nan 8.370 nan 0.000 0.450 64 N N -0.586 118.122 118.700 0.013 0.000 2.500 64 N HA 0.096 4.835 4.740 -0.001 0.000 0.291 64 N C -1.459 174.039 175.510 -0.021 0.000 1.092 64 N CA -0.429 52.625 53.050 0.007 0.000 0.890 64 N CB 1.629 40.120 38.487 0.006 0.000 1.466 64 N HN 0.081 nan 8.380 nan 0.000 0.507 65 D N 1.919 122.328 120.400 0.016 0.000 2.325 65 D HA -0.031 4.608 4.640 -0.001 0.000 0.225 65 D C -0.148 176.144 176.300 -0.013 0.000 1.096 65 D CA -0.038 53.961 54.000 -0.002 0.000 0.844 65 D CB -0.485 40.338 40.800 0.038 0.000 0.925 65 D HN 0.398 nan 8.370 nan 0.000 0.513 66 Y N 0.944 121.173 120.300 -0.118 0.000 2.316 66 Y HA 0.480 5.030 4.550 -0.001 0.000 0.331 66 Y C -0.649 175.167 175.900 -0.141 0.000 1.083 66 Y CA -0.976 57.063 58.100 -0.101 0.000 1.206 66 Y CB 0.596 39.018 38.460 -0.065 0.000 1.195 66 Y HN -0.001 nan 8.280 nan 0.000 0.497 67 I N 6.002 125.973 120.570 -0.999 0.000 2.802 67 I HA 0.291 4.460 4.170 -0.001 0.000 0.298 67 I C -1.200 174.265 176.117 -1.087 0.000 1.176 67 I CA -0.953 59.837 61.300 -0.850 0.000 1.025 67 I CB 1.697 39.465 38.000 -0.386 0.000 1.243 67 I HN 0.639 nan 8.210 nan 0.000 0.424 68 N N 6.119 124.429 118.700 -0.650 0.000 2.549 68 N HA 0.477 5.217 4.740 -0.001 0.000 0.267 68 N C -1.236 174.158 175.510 -0.195 0.000 1.182 68 N CA 0.244 53.116 53.050 -0.296 0.000 1.019 68 N CB 0.230 38.697 38.487 -0.034 0.000 1.380 68 N HN 0.672 nan 8.380 nan 0.000 0.505 69 A N 1.612 124.310 122.820 -0.204 0.000 2.566 69 A HA 0.643 4.962 4.320 -0.001 0.000 0.297 69 A C -1.085 176.440 177.584 -0.098 0.000 1.059 69 A CA -0.661 51.296 52.037 -0.133 0.000 0.691 69 A CB 1.125 20.029 19.000 -0.160 0.000 1.282 69 A HN 0.346 nan 8.150 nan 0.000 0.401 70 S N 0.644 116.313 115.700 -0.052 0.000 2.538 70 S HA 0.580 5.050 4.470 -0.001 0.000 0.288 70 S C -0.965 173.647 174.600 0.020 0.000 1.108 70 S CA -0.510 57.684 58.200 -0.011 0.000 0.971 70 S CB 1.547 64.744 63.200 -0.005 0.000 1.041 70 S HN 1.040 nan 8.310 nan 0.000 0.483 71 L N 3.631 124.876 121.223 0.036 0.000 2.283 71 L HA 0.479 4.818 4.340 -0.001 0.000 0.287 71 L C -1.280 175.577 176.870 -0.022 0.000 1.073 71 L CA -0.196 54.652 54.840 0.013 0.000 0.822 71 L CB -0.277 41.783 42.059 0.002 0.000 1.186 71 L HN 0.516 nan 8.230 nan 0.000 0.436 72 I N 5.732 126.267 120.570 -0.058 0.000 2.301 72 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 72 I C 0.259 176.131 176.117 -0.407 0.000 1.046 72 I CA 0.146 61.292 61.300 -0.256 0.000 1.282 72 I CB 0.538 38.571 38.000 0.055 0.000 1.409 72 I HN 0.500 nan 8.210 nan 0.000 0.484 73 K N 7.305 127.151 120.400 -0.924 0.000 2.334 73 K HA 0.461 4.781 4.320 -0.001 0.000 0.265 73 K C -1.025 175.336 176.600 -0.398 0.000 1.039 73 K CA -0.630 55.349 56.287 -0.514 0.000 0.920 73 K CB 0.617 32.898 32.500 -0.366 0.000 1.160 73 K HN 0.370 nan 8.250 nan 0.000 0.451 74 M N 3.966 123.462 119.600 -0.173 0.000 2.111 74 M HA 0.109 4.589 4.480 -0.001 0.000 0.351 74 M C 0.854 177.138 176.300 -0.027 0.000 1.214 74 M CA 0.021 55.299 55.300 -0.037 0.000 1.120 74 M CB 0.728 33.359 32.600 0.052 0.000 1.443 74 M HN 0.726 nan 8.290 nan 0.000 0.429 75 E N 2.715 122.920 120.200 0.009 0.000 2.017 75 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 75 E C 1.495 178.098 176.600 0.005 0.000 0.997 75 E CA 1.715 58.121 56.400 0.009 0.000 0.804 75 E CB 0.280 30.005 29.700 0.041 0.000 0.757 75 E HN 0.770 nan 8.360 nan 0.000 0.448 76 E N -0.355 119.858 120.200 0.021 0.000 2.077 76 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 76 E C 1.845 178.447 176.600 0.003 0.000 0.989 76 E CA 0.987 57.395 56.400 0.014 0.000 0.800 76 E CB -0.134 29.581 29.700 0.025 0.000 0.746 76 E HN 0.318 nan 8.360 nan 0.000 0.452 77 A N 0.287 123.111 122.820 0.006 0.000 2.119 77 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 77 A C 0.759 178.323 177.584 -0.033 0.000 1.153 77 A CA 0.642 52.677 52.037 -0.004 0.000 0.692 77 A CB 0.029 19.040 19.000 0.018 0.000 0.799 77 A HN 0.350 nan 8.150 nan 0.000 0.458 78 Q N -0.747 119.027 119.800 -0.044 0.000 2.451 78 Q HA -0.163 4.177 4.340 -0.001 0.000 0.305 78 Q C -0.722 175.208 176.000 -0.117 0.000 1.345 78 Q CA 0.895 56.657 55.803 -0.069 0.000 0.854 78 Q CB -1.147 27.559 28.738 -0.054 0.000 1.162 78 Q HN 0.680 nan 8.270 nan 0.000 0.440 79 R N -0.373 120.030 120.500 -0.162 0.000 2.686 79 R HA 0.635 4.975 4.340 -0.001 0.000 0.286 79 R C -0.437 175.613 176.300 -0.416 0.000 0.969 79 R CA -0.562 55.341 56.100 -0.329 0.000 0.898 79 R CB 2.122 32.187 30.300 -0.391 0.000 1.183 79 R HN -0.011 nan 8.270 nan 0.000 0.456 80 S N 1.881 117.274 115.700 -0.512 0.000 2.513 80 S HA 0.710 5.180 4.470 -0.001 0.000 0.299 80 S C -1.478 172.799 174.600 -0.538 0.000 1.087 80 S CA -0.550 57.403 58.200 -0.412 0.000 1.012 80 S CB 1.205 64.272 63.200 -0.222 0.000 1.044 80 S HN 0.378 nan 8.310 nan 0.000 0.485 81 Y N 0.594 120.858 120.300 -0.060 0.000 2.492 81 Y HA 0.580 5.130 4.550 -0.001 0.000 0.346 81 Y C -0.368 175.508 175.900 -0.040 0.000 0.997 81 Y CA -0.960 57.127 58.100 -0.023 0.000 1.025 81 Y CB 0.878 39.353 38.460 0.024 0.000 1.263 81 Y HN 0.437 nan 8.280 nan 0.000 0.454 82 I N 3.968 124.604 120.570 0.111 0.000 2.321 82 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 82 I C -1.118 175.030 176.117 0.052 0.000 0.998 82 I CA -0.521 60.801 61.300 0.037 0.000 1.227 82 I CB 0.853 38.831 38.000 -0.038 0.000 1.368 82 I HN 0.335 nan 8.210 nan 0.000 0.466 83 L N 6.299 127.546 121.223 0.040 0.000 2.296 83 L HA 0.591 4.931 4.340 -0.001 0.000 0.286 83 L C 0.120 176.996 176.870 0.010 0.000 1.023 83 L CA 0.146 55.005 54.840 0.032 0.000 0.812 83 L CB 1.745 43.820 42.059 0.028 0.000 1.223 83 L HN 0.520 nan 8.230 nan 0.000 0.421 84 T N 1.755 116.329 114.554 0.033 0.000 2.864 84 T HA 0.448 4.798 4.350 -0.001 0.000 0.299 84 T C -0.979 173.741 174.700 0.033 0.000 1.166 84 T CA -0.683 61.423 62.100 0.010 0.000 1.007 84 T CB 1.352 70.218 68.868 -0.003 0.000 1.219 84 T HN 0.658 nan 8.240 nan 0.000 0.506 85 Q N 1.390 121.183 119.800 -0.012 0.000 2.417 85 Q HA 0.514 4.853 4.340 -0.001 0.000 0.241 85 Q C 0.586 176.487 176.000 -0.166 0.000 1.008 85 Q CA -0.674 55.118 55.803 -0.019 0.000 0.901 85 Q CB 0.138 28.866 28.738 -0.015 0.000 1.259 85 Q HN 0.766 nan 8.270 nan 0.000 0.489 86 G N 2.189 110.885 108.800 -0.173 0.000 2.305 86 G HA2 0.242 4.202 3.960 -0.001 0.000 0.243 86 G HA3 0.242 4.202 3.960 -0.001 0.000 0.243 86 G C -2.328 172.316 174.900 -0.428 0.000 1.288 86 G CA -0.906 43.932 45.100 -0.436 0.000 0.901 86 G HN 0.499 nan 8.290 nan 0.000 0.516 87 P HA 0.050 nan 4.420 nan 0.000 0.266 87 P C 0.070 177.228 177.300 -0.237 0.000 1.193 87 P CA 0.139 62.949 63.100 -0.483 0.000 0.770 87 P CB 0.618 31.870 31.700 -0.747 0.000 0.836 88 L N 5.401 126.529 121.223 -0.159 0.000 2.387 88 L HA 0.346 4.686 4.340 -0.001 0.000 0.266 88 L C -1.150 175.681 176.870 -0.066 0.000 1.059 88 L CA -2.034 52.746 54.840 -0.099 0.000 0.801 88 L CB 0.742 42.754 42.059 -0.079 0.000 1.223 88 L HN 0.278 nan 8.230 nan 0.000 0.456 89 P HA -0.160 nan 4.420 nan 0.000 0.217 89 P C 0.434 177.724 177.300 -0.016 0.000 1.151 89 P CA 1.425 64.516 63.100 -0.015 0.000 0.849 89 P CB 0.119 31.809 31.700 -0.017 0.000 0.787 90 N N -2.178 116.500 118.700 -0.037 0.000 2.230 90 N HA 0.029 4.769 4.740 -0.001 0.000 0.202 90 N C 0.753 176.156 175.510 -0.178 0.000 1.119 90 N CA 0.761 53.774 53.050 -0.062 0.000 0.851 90 N CB -0.021 38.453 38.487 -0.021 0.000 0.990 90 N HN 0.268 nan 8.380 nan 0.000 0.497 91 T N -4.025 110.429 114.554 -0.167 0.000 3.200 91 T HA 0.182 4.531 4.350 -0.001 0.000 0.284 91 T C 1.581 176.154 174.700 -0.211 0.000 1.009 91 T CA -0.306 61.647 62.100 -0.246 0.000 0.907 91 T CB -0.865 68.006 68.868 0.003 0.000 1.120 91 T HN -0.002 nan 8.240 nan 0.000 0.534 92 C N 1.264 120.466 119.300 -0.164 0.000 2.466 92 C HA 0.229 4.689 4.460 -0.001 0.000 0.278 92 C C 3.058 177.848 174.990 -0.333 0.000 1.288 92 C CA 0.879 59.804 59.018 -0.156 0.000 1.722 92 C CB -1.238 26.588 27.740 0.143 0.000 2.017 92 C HN 0.773 nan 8.230 nan 0.000 0.488 93 G N -0.352 108.287 108.800 -0.268 0.000 2.422 93 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 93 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 93 G C 1.130 175.994 174.900 -0.060 0.000 1.146 93 G CA 0.923 45.901 45.100 -0.203 0.000 0.769 93 G HN 0.742 nan 8.290 nan 0.000 0.547 94 H N -1.240 117.801 119.070 -0.049 0.000 2.321 94 H HA -0.034 4.522 4.556 -0.001 0.000 0.300 94 H C 2.244 177.496 175.328 -0.126 0.000 1.087 94 H CA 1.010 57.018 56.048 -0.068 0.000 1.319 94 H CB -0.177 29.544 29.762 -0.068 0.000 1.379 94 H HN 0.347 nan 8.280 nan 0.000 0.501 95 F N 0.501 120.319 119.950 -0.220 0.000 2.091 95 F HA -0.285 4.242 4.527 -0.001 0.000 0.299 95 F C 1.603 177.135 175.800 -0.446 0.000 1.103 95 F CA 1.576 59.306 58.000 -0.450 0.000 1.228 95 F CB -0.395 38.159 39.000 -0.744 0.000 0.984 95 F HN 0.136 nan 8.300 nan 0.000 0.477 96 W N 0.578 121.815 121.300 -0.105 0.000 2.518 96 W HA -0.010 4.650 4.660 -0.001 0.000 0.273 96 W C 2.519 179.003 176.519 -0.058 0.000 1.247 96 W CA 0.864 58.143 57.345 -0.109 0.000 1.288 96 W CB -0.383 28.983 29.460 -0.156 0.000 1.107 96 W HN 0.097 nan 8.180 nan 0.000 0.586 97 E N 0.820 121.090 120.200 0.118 0.000 2.051 97 E HA -0.296 4.053 4.350 -0.001 0.000 0.192 97 E C 2.131 178.755 176.600 0.039 0.000 0.991 97 E CA 1.640 58.102 56.400 0.104 0.000 0.799 97 E CB -0.326 29.414 29.700 0.066 0.000 0.748 97 E HN 0.277 nan 8.360 nan 0.000 0.449 98 M N 0.337 119.867 119.600 -0.117 0.000 2.080 98 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 98 M C 2.146 178.339 176.300 -0.180 0.000 1.068 98 M CA 1.467 56.642 55.300 -0.208 0.000 1.109 98 M CB -0.033 32.373 32.600 -0.323 0.000 1.342 98 M HN 0.066 nan 8.290 nan 0.000 0.405 99 V N 0.151 119.924 119.914 -0.235 0.000 2.324 99 V HA -0.334 3.786 4.120 -0.001 0.000 0.250 99 V C 2.138 178.272 176.094 0.067 0.000 1.060 99 V CA 2.335 64.567 62.300 -0.114 0.000 1.042 99 V CB -1.136 30.671 31.823 -0.027 0.000 0.650 99 V HN 0.774 nan 8.190 nan 0.000 0.450 100 W N 1.165 122.474 121.300 0.015 0.000 2.378 100 W HA -0.154 4.506 4.660 -0.000 0.000 0.313 100 W C 2.347 178.874 176.519 0.013 0.000 1.197 100 W CA 1.987 59.360 57.345 0.046 0.000 1.304 100 W CB -0.213 29.289 29.460 0.069 0.000 1.148 100 W HN 0.342 nan 8.180 nan 0.000 0.494 101 E N -0.272 120.025 120.200 0.162 0.000 2.204 101 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 101 E C 1.976 178.555 176.600 -0.035 0.000 0.989 101 E CA 0.948 57.387 56.400 0.065 0.000 0.824 101 E CB -0.137 29.486 29.700 -0.128 0.000 0.756 101 E HN 0.220 nan 8.360 nan 0.000 0.477 102 Q N 0.109 119.860 119.800 -0.082 0.000 2.360 102 Q HA 0.066 4.406 4.340 -0.001 0.000 0.202 102 Q C 0.003 175.953 176.000 -0.083 0.000 0.915 102 Q CA 0.227 55.983 55.803 -0.077 0.000 0.943 102 Q CB 0.506 29.185 28.738 -0.098 0.000 1.064 102 Q HN 0.190 nan 8.270 nan 0.000 0.511 103 K N 0.315 120.636 120.400 -0.132 0.000 3.192 103 K HA -0.098 4.222 4.320 -0.001 0.000 0.278 103 K C -0.564 175.999 176.600 -0.061 0.000 1.164 103 K CA 0.337 56.535 56.287 -0.148 0.000 0.816 103 K CB -1.968 30.458 32.500 -0.124 0.000 1.256 103 K HN 0.072 nan 8.250 nan 0.000 0.497 104 S N 0.391 116.058 115.700 -0.054 0.000 2.560 104 S HA 0.119 4.588 4.470 -0.001 0.000 0.284 104 S C 1.239 175.835 174.600 -0.006 0.000 1.327 104 S CA -0.269 57.919 58.200 -0.021 0.000 1.055 104 S CB 1.599 64.777 63.200 -0.036 0.000 0.868 104 S HN 0.402 nan 8.310 nan 0.000 0.506 105 R N 2.029 122.503 120.500 -0.043 0.000 2.195 105 R HA 0.257 4.597 4.340 -0.001 0.000 0.197 105 R C 0.684 176.983 176.300 -0.002 0.000 0.990 105 R CA 0.726 56.753 56.100 -0.122 0.000 1.048 105 R CB -0.149 29.821 30.300 -0.550 0.000 0.997 105 R HN 0.679 nan 8.270 nan 0.000 0.502 106 G N -0.391 108.435 108.800 0.043 0.000 2.524 106 G HA2 0.577 4.536 3.960 -0.001 0.000 0.310 106 G HA3 0.577 4.536 3.960 -0.001 0.000 0.310 106 G C -1.696 173.299 174.900 0.157 0.000 1.279 106 G CA -0.493 44.697 45.100 0.150 0.000 0.974 106 G HN 0.010 nan 8.290 nan 0.000 0.484 107 V N 1.277 121.332 119.914 0.236 0.000 2.487 107 V HA 0.472 4.591 4.120 -0.001 0.000 0.298 107 V C -0.422 175.741 176.094 0.115 0.000 1.028 107 V CA -0.681 61.758 62.300 0.231 0.000 0.860 107 V CB 1.755 33.856 31.823 0.464 0.000 0.991 107 V HN 0.549 nan 8.190 nan 0.000 0.427 108 V N 6.245 126.156 119.914 -0.005 0.000 2.357 108 V HA 0.498 4.618 4.120 -0.001 0.000 0.284 108 V C -0.104 175.822 176.094 -0.280 0.000 1.018 108 V CA -0.335 61.882 62.300 -0.138 0.000 0.841 108 V CB 1.519 33.102 31.823 -0.400 0.000 0.991 108 V HN 0.907 nan 8.190 nan 0.000 0.437 109 M N 6.055 125.452 119.600 -0.337 0.000 2.227 109 M HA 0.533 5.013 4.480 -0.001 0.000 0.335 109 M C -0.691 175.446 176.300 -0.272 0.000 1.053 109 M CA -0.390 54.556 55.300 -0.590 0.000 0.973 109 M CB 1.284 33.522 32.600 -0.603 0.000 1.623 109 M HN 0.565 nan 8.290 nan 0.000 0.434 110 L N 4.872 125.925 121.223 -0.283 0.000 2.857 110 L HA 0.311 4.651 4.340 -0.001 0.000 0.249 110 L C 0.039 176.897 176.870 -0.021 0.000 1.172 110 L CA -0.375 54.414 54.840 -0.085 0.000 0.980 110 L CB -0.478 41.480 42.059 -0.169 0.000 1.299 110 L HN 0.722 nan 8.230 nan 0.000 0.535 111 N N -0.388 118.325 118.700 0.021 0.000 2.509 111 N HA 0.435 5.175 4.740 -0.001 0.000 0.280 111 N C -0.774 174.899 175.510 0.272 0.000 1.306 111 N CA -0.860 52.250 53.050 0.100 0.000 0.782 111 N CB 1.647 40.169 38.487 0.058 0.000 1.493 111 N HN -0.063 nan 8.380 nan 0.000 0.498 112 R N -0.115 120.524 120.500 0.232 0.000 2.500 112 R HA 0.362 4.702 4.340 -0.001 0.000 0.277 112 R C 1.241 177.674 176.300 0.222 0.000 1.026 112 R CA -0.830 55.438 56.100 0.279 0.000 1.058 112 R CB 1.441 31.837 30.300 0.160 0.000 1.078 112 R HN 0.321 nan 8.270 nan 0.000 0.509 113 V N 1.476 121.535 119.914 0.242 0.000 2.392 113 V HA -0.170 3.950 4.120 -0.001 0.000 0.249 113 V C 0.982 177.133 176.094 0.096 0.000 1.059 113 V CA 1.592 63.992 62.300 0.167 0.000 1.051 113 V CB -0.247 31.644 31.823 0.113 0.000 0.658 113 V HN 0.639 nan 8.190 nan 0.000 0.455 114 M N 0.064 119.712 119.600 0.080 0.000 2.243 114 M HA 0.464 4.943 4.480 -0.001 0.000 0.324 114 M C -1.072 175.254 176.300 0.044 0.000 1.031 114 M CA -0.104 55.225 55.300 0.048 0.000 0.949 114 M CB 1.683 34.301 32.600 0.031 0.000 1.615 114 M HN 0.136 nan 8.290 nan 0.000 0.430 115 E N 3.538 123.752 120.200 0.024 0.000 2.340 115 E HA 0.365 4.714 4.350 -0.001 0.000 0.273 115 E C -0.982 175.600 176.600 -0.030 0.000 0.891 115 E CA -0.893 55.504 56.400 -0.004 0.000 0.757 115 E CB 1.933 31.621 29.700 -0.020 0.000 1.231 115 E HN 0.711 nan 8.360 nan 0.000 0.439 116 K N 0.635 121.006 120.400 -0.047 0.000 3.069 116 K HA -0.271 4.049 4.320 -0.001 0.000 0.267 116 K C 0.606 177.210 176.600 0.007 0.000 1.082 116 K CA 0.612 56.875 56.287 -0.040 0.000 0.782 116 K CB -1.551 30.878 32.500 -0.117 0.000 1.230 116 K HN 1.087 nan 8.250 nan 0.000 0.488 117 G N -0.731 108.077 108.800 0.014 0.000 2.166 117 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 117 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 117 G C -0.053 174.858 174.900 0.017 0.000 0.986 117 G CA 0.674 45.786 45.100 0.020 0.000 0.683 117 G HN 0.410 nan 8.290 nan 0.000 0.527 118 S N -0.878 114.831 115.700 0.014 0.000 2.599 118 S HA 0.716 5.186 4.470 -0.001 0.000 0.294 118 S C 0.056 174.667 174.600 0.018 0.000 1.094 118 S CA -0.852 57.358 58.200 0.016 0.000 0.931 118 S CB 1.819 65.032 63.200 0.022 0.000 1.093 118 S HN 0.410 nan 8.310 nan 0.000 0.488 119 L N 2.830 124.061 121.223 0.014 0.000 2.361 119 L HA 0.335 4.674 4.340 -0.001 0.000 0.278 119 L C 1.071 177.953 176.870 0.020 0.000 1.113 119 L CA -0.250 54.599 54.840 0.015 0.000 0.849 119 L CB 0.347 42.406 42.059 -0.000 0.000 1.155 119 L HN 0.569 nan 8.230 nan 0.000 0.452 120 K N 2.176 122.601 120.400 0.042 0.000 2.348 120 K HA 0.189 4.509 4.320 -0.001 0.000 0.194 120 K C 0.164 176.794 176.600 0.050 0.000 1.052 120 K CA 0.306 56.628 56.287 0.058 0.000 1.004 120 K CB 0.456 33.003 32.500 0.078 0.000 0.873 120 K HN 0.812 nan 8.250 nan 0.000 0.523 121 C N -2.338 116.997 119.300 0.058 0.000 3.306 121 C HA 0.791 5.251 4.460 -0.001 0.000 0.335 121 C C -0.168 174.850 174.990 0.048 0.000 1.382 121 C CA -1.589 57.447 59.018 0.030 0.000 1.254 121 C CB 0.710 28.471 27.740 0.035 0.000 1.555 121 C HN 0.252 nan 8.230 nan 0.000 0.463 122 A N 0.557 123.394 122.820 0.028 0.000 2.406 122 A HA 0.507 4.826 4.320 -0.001 0.000 0.243 122 A C 0.260 177.892 177.584 0.081 0.000 1.082 122 A CA 0.225 52.285 52.037 0.039 0.000 0.786 122 A CB 0.097 19.115 19.000 0.030 0.000 1.029 122 A HN 1.172 nan 8.150 nan 0.000 0.495 123 Q N 1.003 120.774 119.800 -0.048 0.000 2.452 123 Q HA 0.290 4.629 4.340 -0.001 0.000 0.230 123 Q C -0.323 175.588 176.000 -0.148 0.000 1.180 123 Q CA 0.337 55.974 55.803 -0.277 0.000 0.914 123 Q CB -0.429 28.101 28.738 -0.348 0.000 1.408 123 Q HN 0.701 nan 8.270 nan 0.000 0.520 124 Y N 1.538 121.844 120.300 0.009 0.000 2.457 124 Y HA 0.366 4.915 4.550 -0.001 0.000 0.263 124 Y C -0.621 175.633 175.900 0.591 0.000 1.164 124 Y CA -1.220 57.053 58.100 0.289 0.000 1.274 124 Y CB -0.276 38.254 38.460 0.117 0.000 1.097 124 Y HN 0.412 nan 8.280 nan 0.000 0.523 125 W N 0.552 121.804 121.300 -0.080 0.000 2.950 125 W HA 0.793 5.452 4.660 -0.001 0.000 0.340 125 W C -3.234 173.229 176.519 -0.094 0.000 1.139 125 W CA -3.196 54.108 57.345 -0.068 0.000 1.188 125 W CB 0.916 30.199 29.460 -0.295 0.000 1.426 125 W HN -0.326 nan 8.180 nan 0.000 0.531 126 P HA 0.105 nan 4.420 nan 0.000 0.276 126 P C -0.286 176.950 177.300 -0.107 0.000 1.230 126 P CA 0.231 63.250 63.100 -0.135 0.000 0.776 126 P CB 1.795 33.456 31.700 -0.064 0.000 0.888 127 Q N 1.007 120.703 119.800 -0.173 0.000 2.402 127 Q HA 0.084 4.423 4.340 -0.001 0.000 0.206 127 Q C 0.149 176.132 176.000 -0.027 0.000 0.919 127 Q CA 0.793 56.539 55.803 -0.095 0.000 0.923 127 Q CB 0.307 28.950 28.738 -0.158 0.000 1.048 127 Q HN 0.477 nan 8.270 nan 0.000 0.515 128 K N -0.001 120.374 120.400 -0.042 0.000 2.397 128 K HA 0.180 4.500 4.320 -0.001 0.000 0.253 128 K C -0.278 176.307 176.600 -0.025 0.000 0.932 128 K CA -0.363 55.908 56.287 -0.028 0.000 0.795 128 K CB 1.819 34.295 32.500 -0.040 0.000 1.159 128 K HN -0.159 nan 8.250 nan 0.000 0.424 129 E N 1.623 121.816 120.200 -0.013 0.000 2.164 129 E HA -0.286 4.064 4.350 -0.001 0.000 0.206 129 E C 1.419 178.004 176.600 -0.026 0.000 1.032 129 E CA 1.970 58.361 56.400 -0.015 0.000 0.832 129 E CB 0.160 29.854 29.700 -0.010 0.000 0.742 129 E HN 0.602 nan 8.360 nan 0.000 0.460 130 E N 0.319 120.500 120.200 -0.030 0.000 2.479 130 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 130 E C -0.040 176.532 176.600 -0.046 0.000 1.049 130 E CA 0.408 56.788 56.400 -0.035 0.000 0.870 130 E CB 0.261 29.943 29.700 -0.030 0.000 0.944 130 E HN 0.053 nan 8.360 nan 0.000 0.492 131 K N 2.847 123.214 120.400 -0.055 0.000 2.499 131 K HA 0.109 4.428 4.320 -0.001 0.000 0.215 131 K C 0.067 176.614 176.600 -0.087 0.000 1.041 131 K CA -0.305 55.939 56.287 -0.072 0.000 1.031 131 K CB 1.087 33.542 32.500 -0.076 0.000 1.479 131 K HN 0.205 nan 8.250 nan 0.000 0.518 132 E N 3.304 123.450 120.200 -0.091 0.000 2.371 132 E HA 0.193 4.543 4.350 -0.001 0.000 0.257 132 E C -0.459 176.044 176.600 -0.162 0.000 1.134 132 E CA -0.206 56.128 56.400 -0.110 0.000 0.919 132 E CB 1.025 30.667 29.700 -0.096 0.000 1.025 132 E HN 0.252 nan 8.360 nan 0.000 0.438 133 M N 1.627 121.096 119.600 -0.218 0.000 2.364 133 M HA 0.452 4.932 4.480 -0.001 0.000 0.334 133 M C -0.377 175.636 176.300 -0.480 0.000 1.107 133 M CA -0.679 54.390 55.300 -0.385 0.000 0.988 133 M CB 1.625 33.941 32.600 -0.473 0.000 1.673 133 M HN 0.395 nan 8.290 nan 0.000 0.441 134 I N 2.577 122.839 120.570 -0.513 0.000 2.406 134 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 134 I C -1.280 174.510 176.117 -0.544 0.000 0.999 134 I CA -0.525 60.532 61.300 -0.406 0.000 1.124 134 I CB 1.486 39.365 38.000 -0.202 0.000 1.289 134 I HN 0.533 nan 8.210 nan 0.000 0.441 135 F N 4.892 124.833 119.950 -0.015 0.000 2.313 135 F HA 0.312 4.838 4.527 -0.001 0.000 0.369 135 F C 1.339 177.139 175.800 0.000 0.000 1.109 135 F CA -0.438 57.570 58.000 0.014 0.000 1.132 135 F CB 0.727 39.770 39.000 0.071 0.000 1.291 135 F HN 0.510 nan 8.300 nan 0.000 0.496 136 E N 1.159 121.417 120.200 0.097 0.000 2.152 136 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 136 E C 1.701 178.344 176.600 0.072 0.000 0.983 136 E CA 1.242 57.672 56.400 0.051 0.000 0.818 136 E CB 0.128 29.836 29.700 0.014 0.000 0.758 136 E HN 0.679 nan 8.360 nan 0.000 0.467 137 D N -0.089 120.369 120.400 0.097 0.000 2.178 137 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 137 D C 1.698 178.063 176.300 0.107 0.000 0.980 137 D CA 1.793 55.850 54.000 0.095 0.000 0.842 137 D CB -0.554 40.302 40.800 0.094 0.000 0.948 137 D HN 0.218 nan 8.370 nan 0.000 0.472 138 T N -4.422 110.208 114.554 0.126 0.000 3.085 138 T HA 0.162 4.512 4.350 -0.001 0.000 0.264 138 T C 0.420 175.152 174.700 0.052 0.000 1.019 138 T CA -0.122 62.039 62.100 0.101 0.000 0.910 138 T CB -0.497 68.443 68.868 0.120 0.000 1.059 138 T HN 0.046 nan 8.240 nan 0.000 0.542 139 N N 0.739 119.472 118.700 0.055 0.000 2.727 139 N HA -0.121 4.618 4.740 -0.001 0.000 0.251 139 N C -1.107 174.380 175.510 -0.038 0.000 1.040 139 N CA 0.366 53.417 53.050 0.002 0.000 0.712 139 N CB -1.798 36.673 38.487 -0.028 0.000 0.912 139 N HN 0.703 nan 8.380 nan 0.000 0.545 140 L N -0.310 120.939 121.223 0.043 0.000 2.381 140 L HA 0.504 4.844 4.340 -0.001 0.000 0.268 140 L C 0.310 177.226 176.870 0.077 0.000 0.997 140 L CA -0.860 53.997 54.840 0.028 0.000 0.818 140 L CB 2.060 44.182 42.059 0.105 0.000 1.310 140 L HN 0.067 nan 8.230 nan 0.000 0.416 141 K N 2.428 122.820 120.400 -0.012 0.000 2.270 141 K HA 0.707 5.027 4.320 -0.001 0.000 0.255 141 K C -1.724 174.841 176.600 -0.058 0.000 0.936 141 K CA -0.651 55.606 56.287 -0.050 0.000 0.809 141 K CB 1.918 34.376 32.500 -0.070 0.000 1.131 141 K HN 0.379 nan 8.250 nan 0.000 0.427 142 L N 2.730 123.893 121.223 -0.099 0.000 2.409 142 L HA 0.518 4.858 4.340 -0.001 0.000 0.272 142 L C -1.532 175.266 176.870 -0.120 0.000 0.980 142 L CA 0.142 54.889 54.840 -0.154 0.000 0.826 142 L CB 2.272 44.191 42.059 -0.234 0.000 1.268 142 L HN 0.670 nan 8.230 nan 0.000 0.407 143 T N 5.399 119.899 114.554 -0.090 0.000 2.841 143 T HA 0.416 4.766 4.350 -0.001 0.000 0.285 143 T C -0.826 173.857 174.700 -0.028 0.000 0.991 143 T CA -0.386 61.682 62.100 -0.054 0.000 0.966 143 T CB 1.382 70.226 68.868 -0.040 0.000 0.962 143 T HN 0.535 nan 8.240 nan 0.000 0.438 144 L N 5.035 126.255 121.223 -0.006 0.000 2.500 144 L HA 0.232 4.571 4.340 -0.001 0.000 0.272 144 L C 0.651 177.526 176.870 0.009 0.000 1.149 144 L CA 0.301 55.154 54.840 0.022 0.000 0.897 144 L CB -0.187 41.901 42.059 0.048 0.000 1.178 144 L HN 0.632 nan 8.230 nan 0.000 0.473 145 I N 2.293 122.869 120.570 0.009 0.000 2.927 145 I HA 0.160 4.329 4.170 -0.001 0.000 0.268 145 I C 0.736 176.856 176.117 0.005 0.000 1.153 145 I CA 0.977 62.280 61.300 0.005 0.000 1.459 145 I CB -0.569 37.435 38.000 0.007 0.000 1.149 145 I HN 0.789 nan 8.210 nan 0.000 0.443 146 S N 0.126 115.829 115.700 0.006 0.000 2.595 146 S HA 0.509 4.978 4.470 -0.001 0.000 0.270 146 S C -1.028 173.571 174.600 -0.001 0.000 1.145 146 S CA -0.812 57.389 58.200 0.001 0.000 0.825 146 S CB 2.813 66.011 63.200 -0.004 0.000 1.107 146 S HN 0.195 nan 8.310 nan 0.000 0.461 147 E N 0.304 120.500 120.200 -0.006 0.000 2.291 147 E HA 0.459 4.808 4.350 -0.001 0.000 0.276 147 E C -2.362 174.216 176.600 -0.036 0.000 0.896 147 E CA -0.372 56.023 56.400 -0.010 0.000 0.774 147 E CB 1.754 31.469 29.700 0.024 0.000 1.227 147 E HN 0.589 nan 8.360 nan 0.000 0.413 148 D N 5.210 125.567 120.400 -0.072 0.000 2.440 148 D HA 0.313 4.953 4.640 -0.001 0.000 0.252 148 D C -0.914 175.275 176.300 -0.184 0.000 1.180 148 D CA -0.401 53.535 54.000 -0.107 0.000 0.894 148 D CB 0.670 41.410 40.800 -0.100 0.000 1.111 148 D HN 0.439 nan 8.370 nan 0.000 0.544 149 I N 4.101 124.576 120.570 -0.158 0.000 2.312 149 I HA 0.234 4.403 4.170 -0.001 0.000 0.291 149 I C 0.885 176.856 176.117 -0.242 0.000 1.031 149 I CA -0.392 60.790 61.300 -0.197 0.000 1.293 149 I CB 0.711 38.642 38.000 -0.116 0.000 1.403 149 I HN 0.040 nan 8.210 nan 0.000 0.484 150 K N 3.346 123.513 120.400 -0.388 0.000 2.316 150 K HA 0.401 4.720 4.320 -0.001 0.000 0.234 150 K C 1.028 177.480 176.600 -0.247 0.000 1.054 150 K CA -0.587 55.492 56.287 -0.346 0.000 0.879 150 K CB 1.524 33.687 32.500 -0.563 0.000 1.252 150 K HN 0.578 nan 8.250 nan 0.000 0.471 151 S N -0.142 115.505 115.700 -0.088 0.000 2.368 151 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 151 S C 1.854 176.478 174.600 0.040 0.000 1.030 151 S CA 1.395 59.608 58.200 0.022 0.000 0.999 151 S CB -0.562 62.718 63.200 0.134 0.000 0.844 151 S HN 0.723 nan 8.310 nan 0.000 0.459 152 Y N 0.459 120.752 120.300 -0.011 0.000 2.442 152 Y HA 0.572 5.121 4.550 -0.001 0.000 0.250 152 Y C 0.284 176.130 175.900 -0.091 0.000 1.113 152 Y CA -1.695 56.358 58.100 -0.077 0.000 1.273 152 Y CB -0.306 38.178 38.460 0.039 0.000 1.138 152 Y HN 0.435 nan 8.280 nan 0.000 0.522 153 Y N -1.946 118.045 120.300 -0.516 0.000 2.641 153 Y HA 0.751 5.300 4.550 -0.001 0.000 0.333 153 Y C -1.566 174.204 175.900 -0.218 0.000 1.174 153 Y CA -2.030 55.869 58.100 -0.336 0.000 1.057 153 Y CB 1.084 39.486 38.460 -0.097 0.000 1.322 153 Y HN -0.151 nan 8.280 nan 0.000 0.457 154 T N 2.854 117.311 114.554 -0.163 0.000 2.824 154 T HA 0.558 4.907 4.350 -0.001 0.000 0.282 154 T C -1.558 173.137 174.700 -0.009 0.000 0.993 154 T CA -0.691 61.287 62.100 -0.203 0.000 0.967 154 T CB 1.505 70.305 68.868 -0.113 0.000 0.960 154 T HN 0.832 nan 8.240 nan 0.000 0.441 155 V N 5.005 124.849 119.914 -0.116 0.000 2.417 155 V HA 0.688 4.808 4.120 -0.001 0.000 0.291 155 V C -0.866 175.132 176.094 -0.160 0.000 1.024 155 V CA -0.686 61.504 62.300 -0.184 0.000 0.861 155 V CB 1.144 32.834 31.823 -0.221 0.000 0.985 155 V HN 0.804 nan 8.190 nan 0.000 0.436 156 R N 4.884 125.292 120.500 -0.153 0.000 2.711 156 R HA 0.589 4.929 4.340 -0.001 0.000 0.284 156 R C -1.109 175.144 176.300 -0.078 0.000 0.968 156 R CA -0.706 55.352 56.100 -0.069 0.000 0.924 156 R CB 2.260 32.550 30.300 -0.017 0.000 1.162 156 R HN 0.718 nan 8.270 nan 0.000 0.465 157 Q N 2.358 122.134 119.800 -0.039 0.000 2.271 157 Q HA 0.480 4.820 4.340 -0.001 0.000 0.258 157 Q C -0.820 175.183 176.000 0.006 0.000 0.936 157 Q CA -0.436 55.358 55.803 -0.015 0.000 0.909 157 Q CB 1.812 30.545 28.738 -0.008 0.000 1.253 157 Q HN 0.309 nan 8.270 nan 0.000 0.440 158 L N 1.216 122.451 121.223 0.020 0.000 2.370 158 L HA 0.523 4.863 4.340 -0.001 0.000 0.266 158 L C -0.439 176.438 176.870 0.010 0.000 1.002 158 L CA -0.754 54.089 54.840 0.004 0.000 0.818 158 L CB 2.248 44.299 42.059 -0.013 0.000 1.325 158 L HN 0.587 nan 8.230 nan 0.000 0.418 159 E N 2.320 122.516 120.200 -0.007 0.000 2.158 159 E HA 0.447 4.796 4.350 -0.001 0.000 0.271 159 E C -1.774 174.826 176.600 0.000 0.000 0.911 159 E CA -0.835 55.577 56.400 0.020 0.000 0.767 159 E CB 2.111 31.824 29.700 0.022 0.000 1.120 159 E HN 0.358 nan 8.360 nan 0.000 0.405 160 L N 4.412 125.680 121.223 0.075 0.000 2.305 160 L HA 0.374 4.713 4.340 -0.001 0.000 0.284 160 L C -0.867 176.111 176.870 0.180 0.000 1.013 160 L CA -0.253 54.647 54.840 0.099 0.000 0.819 160 L CB 1.543 43.737 42.059 0.226 0.000 1.227 160 L HN 0.613 nan 8.230 nan 0.000 0.417 161 E N 3.842 124.055 120.200 0.021 0.000 2.145 161 E HA 0.207 4.556 4.350 -0.001 0.000 0.270 161 E C -0.736 175.683 176.600 -0.302 0.000 0.906 161 E CA -0.705 55.660 56.400 -0.058 0.000 0.761 161 E CB 0.910 30.588 29.700 -0.037 0.000 1.116 161 E HN 0.565 nan 8.360 nan 0.000 0.408 162 N N 5.527 123.831 118.700 -0.660 0.000 2.400 162 N HA -0.027 4.713 4.740 -0.001 0.000 0.267 162 N C 0.637 175.956 175.510 -0.318 0.000 1.208 162 N CA -0.062 52.533 53.050 -0.759 0.000 0.951 162 N CB 0.533 38.334 38.487 -1.143 0.000 1.227 162 N HN 0.607 nan 8.380 nan 0.000 0.488 163 L N 3.163 124.255 121.223 -0.218 0.000 2.265 163 L HA -0.101 4.239 4.340 -0.001 0.000 0.215 163 L C 2.072 178.888 176.870 -0.090 0.000 1.117 163 L CA 1.363 56.133 54.840 -0.117 0.000 0.782 163 L CB -1.117 40.892 42.059 -0.084 0.000 0.914 163 L HN 0.509 nan 8.230 nan 0.000 0.441 164 T N -1.580 112.909 114.554 -0.108 0.000 2.777 164 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 164 T C 1.595 176.273 174.700 -0.036 0.000 1.040 164 T CA 1.815 63.878 62.100 -0.062 0.000 1.141 164 T CB -0.206 68.628 68.868 -0.057 0.000 0.868 164 T HN 0.541 nan 8.240 nan 0.000 0.444 165 T N -1.319 113.211 114.554 -0.041 0.000 3.044 165 T HA 0.217 4.567 4.350 -0.001 0.000 0.260 165 T C 0.863 175.575 174.700 0.021 0.000 1.019 165 T CA -0.069 62.039 62.100 0.013 0.000 0.921 165 T CB -0.057 68.850 68.868 0.066 0.000 1.053 165 T HN 0.399 nan 8.240 nan 0.000 0.533 166 Q N 0.327 120.121 119.800 -0.011 0.000 2.348 166 Q HA -0.198 4.142 4.340 -0.001 0.000 0.221 166 Q C -0.574 175.461 176.000 0.057 0.000 0.735 166 Q CA 1.186 56.993 55.803 0.006 0.000 1.351 166 Q CB -1.767 26.979 28.738 0.013 0.000 1.640 166 Q HN 0.757 nan 8.270 nan 0.000 0.667 167 E N 1.373 121.643 120.200 0.117 0.000 2.415 167 E HA 0.171 4.520 4.350 -0.001 0.000 0.262 167 E C 0.460 177.241 176.600 0.302 0.000 1.038 167 E CA 0.986 57.535 56.400 0.248 0.000 0.921 167 E CB 0.532 30.505 29.700 0.454 0.000 0.950 167 E HN 0.262 nan 8.360 nan 0.000 0.438 168 T N 0.606 115.330 114.554 0.284 0.000 2.907 168 T HA 0.689 5.039 4.350 -0.001 0.000 0.292 168 T C -0.255 174.604 174.700 0.265 0.000 1.043 168 T CA -1.112 61.156 62.100 0.281 0.000 1.003 168 T CB 1.715 70.670 68.868 0.144 0.000 1.084 168 T HN 0.360 nan 8.240 nan 0.000 0.483 169 R N 0.204 120.864 120.500 0.268 0.000 2.771 169 R HA 0.463 4.802 4.340 -0.001 0.000 0.274 169 R C -1.057 175.314 176.300 0.118 0.000 0.987 169 R CA -0.837 55.344 56.100 0.136 0.000 0.908 169 R CB 2.404 32.731 30.300 0.045 0.000 1.213 169 R HN 0.840 nan 8.270 nan 0.000 0.468 170 E N 3.226 123.472 120.200 0.077 0.000 2.200 170 E HA 0.216 4.565 4.350 -0.001 0.000 0.283 170 E C -0.666 175.976 176.600 0.070 0.000 1.015 170 E CA -0.514 55.925 56.400 0.066 0.000 0.819 170 E CB 0.725 30.455 29.700 0.049 0.000 1.081 170 E HN 0.248 nan 8.360 nan 0.000 0.397 171 I N 5.629 126.257 120.570 0.097 0.000 2.404 171 I HA 0.261 4.430 4.170 -0.001 0.000 0.293 171 I C -0.055 176.133 176.117 0.119 0.000 0.992 171 I CA -0.827 60.557 61.300 0.140 0.000 1.149 171 I CB 1.179 39.336 38.000 0.261 0.000 1.315 171 I HN 0.584 nan 8.210 nan 0.000 0.446 172 L N 5.640 126.930 121.223 0.112 0.000 2.292 172 L HA 0.343 4.683 4.340 -0.001 0.000 0.284 172 L C 0.264 177.195 176.870 0.102 0.000 1.065 172 L CA -0.349 54.515 54.840 0.040 0.000 0.806 172 L CB 0.653 42.759 42.059 0.079 0.000 1.175 172 L HN 0.513 nan 8.230 nan 0.000 0.431 173 H N 4.243 123.218 119.070 -0.158 0.000 2.595 173 H HA 0.331 4.887 4.556 -0.001 0.000 0.313 173 H C -1.500 173.674 175.328 -0.256 0.000 1.023 173 H CA -0.591 55.393 56.048 -0.107 0.000 1.218 173 H CB 0.915 30.575 29.762 -0.171 0.000 1.403 173 H HN 0.372 nan 8.280 nan 0.000 0.477 174 F N 4.398 124.238 119.950 -0.182 0.000 2.361 174 F HA 0.176 4.702 4.527 -0.001 0.000 0.364 174 F C 0.321 176.177 175.800 0.095 0.000 1.117 174 F CA -0.500 57.531 58.000 0.052 0.000 1.071 174 F CB 0.752 39.729 39.000 -0.039 0.000 1.188 174 F HN 0.572 nan 8.300 nan 0.000 0.464 175 H N 4.110 123.273 119.070 0.155 0.000 2.685 175 H HA 0.218 4.774 4.556 -0.001 0.000 0.307 175 H C -1.273 174.076 175.328 0.035 0.000 1.017 175 H CA -0.893 55.129 56.048 -0.043 0.000 1.237 175 H CB 0.692 30.365 29.762 -0.149 0.000 1.409 175 H HN 0.674 nan 8.280 nan 0.000 0.488 176 Y N 4.911 125.102 120.300 -0.180 0.000 2.436 176 Y HA 0.009 4.558 4.550 -0.001 0.000 0.336 176 Y C 0.985 176.821 175.900 -0.107 0.000 1.049 176 Y CA 0.489 58.317 58.100 -0.454 0.000 1.294 176 Y CB 0.919 38.869 38.460 -0.850 0.000 1.179 176 Y HN 0.721 nan 8.280 nan 0.000 0.520 177 T N -1.550 112.727 114.554 -0.461 0.000 3.044 177 T HA 0.032 4.382 4.350 -0.001 0.000 0.260 177 T C 0.809 175.349 174.700 -0.266 0.000 1.019 177 T CA 0.498 62.385 62.100 -0.355 0.000 0.921 177 T CB -0.141 68.473 68.868 -0.424 0.000 1.053 177 T HN 0.666 nan 8.240 nan 0.000 0.533 178 T N -2.833 111.456 114.554 -0.442 0.000 3.145 178 T HA 0.224 4.574 4.350 -0.001 0.000 0.281 178 T C 0.062 174.736 174.700 -0.043 0.000 1.003 178 T CA -0.780 61.172 62.100 -0.246 0.000 0.901 178 T CB -0.249 68.457 68.868 -0.270 0.000 1.112 178 T HN 0.430 nan 8.240 nan 0.000 0.535 179 W N 5.144 126.440 121.300 -0.007 0.000 2.308 179 W HA 0.262 4.921 4.660 -0.001 0.000 0.324 179 W C -2.446 174.056 176.519 -0.029 0.000 1.387 179 W CA -2.024 55.371 57.345 0.084 0.000 1.250 179 W CB 0.709 30.234 29.460 0.108 0.000 1.257 179 W HN 0.132 nan 8.180 nan 0.000 0.554 180 P HA -0.047 nan 4.420 nan 0.000 0.271 180 P C 0.474 177.860 177.300 0.143 0.000 1.218 180 P CA 0.254 63.383 63.100 0.048 0.000 0.780 180 P CB 1.094 32.760 31.700 -0.056 0.000 0.901 181 D N 0.682 121.110 120.400 0.047 0.000 2.133 181 D HA -0.124 4.516 4.640 -0.001 0.000 0.192 181 D C 0.264 176.372 176.300 -0.320 0.000 1.001 181 D CA 1.668 55.591 54.000 -0.127 0.000 0.844 181 D CB -0.317 40.393 40.800 -0.150 0.000 0.944 181 D HN 0.363 nan 8.370 nan 0.000 0.447 182 F N -1.162 118.819 119.950 0.051 0.000 2.508 182 F HA 0.535 5.062 4.527 -0.001 0.000 0.325 182 F C 1.324 177.128 175.800 0.006 0.000 1.090 182 F CA -0.098 57.919 58.000 0.029 0.000 0.945 182 F CB 1.981 40.983 39.000 0.004 0.000 1.156 182 F HN 0.133 nan 8.300 nan 0.000 0.463 183 G N 0.870 109.787 108.800 0.195 0.000 2.593 183 G HA2 0.051 4.011 3.960 -0.001 0.000 0.237 183 G HA3 0.051 4.011 3.960 -0.001 0.000 0.237 183 G C -1.101 173.781 174.900 -0.029 0.000 1.312 183 G CA -0.471 44.663 45.100 0.058 0.000 0.896 183 G HN 1.442 nan 8.290 nan 0.000 0.574 184 V N -3.072 116.685 119.914 -0.261 0.000 3.074 184 V HA 0.889 5.009 4.120 -0.001 0.000 0.314 184 V C -2.400 173.210 176.094 -0.805 0.000 1.117 184 V CA -1.772 60.090 62.300 -0.731 0.000 1.014 184 V CB 1.652 33.047 31.823 -0.713 0.000 1.057 184 V HN 0.858 nan 8.190 nan 0.000 0.438 185 P HA 0.228 nan 4.420 nan 0.000 0.269 185 P C 0.552 177.697 177.300 -0.260 0.000 1.209 185 P CA 0.105 62.826 63.100 -0.631 0.000 0.776 185 P CB 0.745 32.081 31.700 -0.608 0.000 0.876 186 E N 0.830 120.954 120.200 -0.127 0.000 2.047 186 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 186 E C 0.337 176.953 176.600 0.028 0.000 0.987 186 E CA 0.836 57.214 56.400 -0.038 0.000 0.799 186 E CB 0.125 29.803 29.700 -0.036 0.000 0.752 186 E HN 0.435 nan 8.360 nan 0.000 0.449 187 S N -0.382 115.338 115.700 0.032 0.000 2.503 187 S HA 0.304 4.774 4.470 -0.001 0.000 0.301 187 S C -2.154 172.502 174.600 0.093 0.000 1.087 187 S CA -1.563 56.659 58.200 0.037 0.000 1.042 187 S CB 1.757 64.957 63.200 0.000 0.000 1.043 187 S HN -0.053 nan 8.310 nan 0.000 0.489 188 P HA 0.201 nan 4.420 nan 0.000 0.249 188 P C 1.152 178.446 177.300 -0.011 0.000 1.229 188 P CA 0.260 63.334 63.100 -0.043 0.000 0.788 188 P CB -0.082 31.390 31.700 -0.380 0.000 1.072 189 A N 1.736 124.530 122.820 -0.044 0.000 1.883 189 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 189 A C 2.474 179.971 177.584 -0.146 0.000 1.186 189 A CA 2.557 54.530 52.037 -0.107 0.000 0.624 189 A CB -1.411 17.532 19.000 -0.094 0.000 0.822 189 A HN 0.412 nan 8.150 nan 0.000 0.444 190 S N -1.744 113.900 115.700 -0.094 0.000 2.414 190 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 190 S C 1.813 176.505 174.600 0.155 0.000 1.022 190 S CA 1.130 59.201 58.200 -0.215 0.000 0.958 190 S CB -0.663 62.408 63.200 -0.214 0.000 0.797 190 S HN 0.435 nan 8.310 nan 0.000 0.493 191 F N 2.432 122.428 119.950 0.077 0.000 2.134 191 F HA 0.111 4.638 4.527 -0.001 0.000 0.299 191 F C 1.891 177.638 175.800 -0.088 0.000 1.097 191 F CA 1.023 59.001 58.000 -0.036 0.000 1.264 191 F CB -0.426 38.576 39.000 0.004 0.000 1.001 191 F HN 0.152 nan 8.300 nan 0.000 0.479 192 L N -0.257 120.832 121.223 -0.224 0.000 2.056 192 L HA -0.235 4.105 4.340 -0.001 0.000 0.207 192 L C 2.072 178.364 176.870 -0.962 0.000 1.078 192 L CA 1.774 56.195 54.840 -0.697 0.000 0.749 192 L CB -0.889 40.797 42.059 -0.622 0.000 0.901 192 L HN 0.137 nan 8.230 nan 0.000 0.433 193 N N -0.465 117.945 118.700 -0.482 0.000 2.104 193 N HA -0.265 4.475 4.740 -0.001 0.000 0.190 193 N C 1.723 177.192 175.510 -0.069 0.000 1.024 193 N CA 1.432 54.354 53.050 -0.214 0.000 0.853 193 N CB -0.207 38.209 38.487 -0.119 0.000 1.008 193 N HN 0.180 nan 8.380 nan 0.000 0.424 194 F N 1.531 121.419 119.950 -0.103 0.000 2.102 194 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 194 F C 2.011 177.622 175.800 -0.314 0.000 1.105 194 F CA 0.868 58.760 58.000 -0.180 0.000 1.239 194 F CB -0.577 38.449 39.000 0.043 0.000 0.991 194 F HN -0.004 nan 8.300 nan 0.000 0.474 195 L N 0.149 121.059 121.223 -0.522 0.000 2.042 195 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 195 L C 2.173 178.804 176.870 -0.399 0.000 1.076 195 L CA 1.985 56.477 54.840 -0.581 0.000 0.749 195 L CB -1.275 40.310 42.059 -0.790 0.000 0.893 195 L HN 0.269 nan 8.230 nan 0.000 0.432 196 F N -0.594 119.169 119.950 -0.311 0.000 2.186 196 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 196 F C 2.269 177.921 175.800 -0.247 0.000 1.090 196 F CA 0.281 58.142 58.000 -0.233 0.000 1.307 196 F CB -0.334 38.567 39.000 -0.164 0.000 1.019 196 F HN 0.038 nan 8.300 nan 0.000 0.489 197 K N 0.560 120.871 120.400 -0.148 0.000 2.097 197 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 197 K C 2.091 178.399 176.600 -0.487 0.000 1.050 197 K CA 0.873 57.035 56.287 -0.208 0.000 0.938 197 K CB -0.951 31.400 32.500 -0.247 0.000 0.718 197 K HN 0.179 nan 8.250 nan 0.000 0.442 198 V N 1.423 120.828 119.914 -0.847 0.000 2.343 198 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 198 V C 2.496 178.291 176.094 -0.498 0.000 1.051 198 V CA 1.591 63.228 62.300 -1.105 0.000 1.036 198 V CB -0.451 30.858 31.823 -0.857 0.000 0.654 198 V HN 0.285 nan 8.190 nan 0.000 0.451 199 R N -0.061 120.274 120.500 -0.276 0.000 2.083 199 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 199 R C 2.338 178.583 176.300 -0.091 0.000 1.137 199 R CA 1.874 57.898 56.100 -0.128 0.000 0.951 199 R CB -0.349 29.922 30.300 -0.048 0.000 0.851 199 R HN 0.607 nan 8.270 nan 0.000 0.434 200 E N 0.223 120.378 120.200 -0.076 0.000 2.209 200 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 200 E C 1.904 178.509 176.600 0.008 0.000 0.993 200 E CA 1.508 57.897 56.400 -0.019 0.000 0.819 200 E CB -0.003 29.707 29.700 0.016 0.000 0.745 200 E HN 0.356 nan 8.360 nan 0.000 0.477 201 S N -0.812 114.883 115.700 -0.008 0.000 2.515 201 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 201 S C 1.734 176.358 174.600 0.040 0.000 0.987 201 S CA 0.615 58.859 58.200 0.073 0.000 0.936 201 S CB 0.154 63.475 63.200 0.201 0.000 0.766 201 S HN 0.395 nan 8.310 nan 0.000 0.528 202 G N 0.424 109.229 108.800 0.009 0.000 2.179 202 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.260 202 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.260 202 G C 0.943 175.847 174.900 0.007 0.000 0.977 202 G CA 0.477 45.604 45.100 0.045 0.000 0.641 202 G HN 0.595 nan 8.290 nan 0.000 0.533 203 S N -0.315 115.346 115.700 -0.065 0.000 2.447 203 S HA 0.114 4.583 4.470 -0.001 0.000 0.233 203 S C 2.025 176.603 174.600 -0.037 0.000 1.006 203 S CA 1.189 59.335 58.200 -0.090 0.000 0.957 203 S CB -0.088 63.084 63.200 -0.047 0.000 0.773 203 S HN 0.503 nan 8.310 nan 0.000 0.507 204 L N 0.917 122.121 121.223 -0.033 0.000 2.592 204 L HA 0.200 4.540 4.340 -0.001 0.000 0.227 204 L C 0.353 177.197 176.870 -0.044 0.000 1.127 204 L CA -0.072 54.741 54.840 -0.044 0.000 0.884 204 L CB 0.053 42.084 42.059 -0.047 0.000 1.065 204 L HN 0.077 nan 8.230 nan 0.000 0.457 205 S N 0.233 115.950 115.700 0.028 0.000 2.610 205 S HA 0.225 4.695 4.470 -0.001 0.000 0.273 205 S C -1.600 173.006 174.600 0.010 0.000 1.274 205 S CA -0.954 57.261 58.200 0.024 0.000 1.023 205 S CB 1.257 64.495 63.200 0.063 0.000 0.962 205 S HN -0.069 nan 8.310 nan 0.000 0.523 206 P HA -0.065 nan 4.420 nan 0.000 0.230 206 P C 1.126 178.367 177.300 -0.099 0.000 1.158 206 P CA 0.494 63.552 63.100 -0.070 0.000 0.769 206 P CB 0.028 31.685 31.700 -0.071 0.000 0.807 207 E N -0.634 119.474 120.200 -0.153 0.000 2.482 207 E HA -0.111 4.239 4.350 -0.001 0.000 0.196 207 E C -0.179 176.145 176.600 -0.460 0.000 1.047 207 E CA 0.562 56.787 56.400 -0.291 0.000 0.869 207 E CB -0.591 28.907 29.700 -0.336 0.000 0.836 207 E HN 0.377 nan 8.360 nan 0.000 0.520 208 H N -0.284 118.754 119.070 -0.053 0.000 2.651 208 H HA 0.536 5.092 4.556 -0.001 0.000 0.353 208 H C 0.557 175.844 175.328 -0.068 0.000 1.178 208 H CA -0.301 55.713 56.048 -0.056 0.000 1.224 208 H CB 1.544 31.282 29.762 -0.041 0.000 1.702 208 H HN 0.137 nan 8.280 nan 0.000 0.550 209 G N 0.678 109.514 108.800 0.060 0.000 2.750 209 G HA2 0.138 4.097 3.960 -0.001 0.000 0.250 209 G HA3 0.138 4.097 3.960 -0.001 0.000 0.250 209 G C -2.311 172.584 174.900 -0.008 0.000 1.230 209 G CA -0.911 44.187 45.100 -0.003 0.000 0.883 209 G HN 0.391 nan 8.290 nan 0.000 0.573 210 P HA 0.131 nan 4.420 nan 0.000 0.268 210 P C 0.327 177.611 177.300 -0.025 0.000 1.204 210 P CA -0.444 62.622 63.100 -0.057 0.000 0.768 210 P CB 1.007 32.669 31.700 -0.063 0.000 0.842 211 V N 4.998 124.910 119.914 -0.003 0.000 2.694 211 V HA -0.044 4.075 4.120 -0.001 0.000 0.306 211 V C -0.043 176.081 176.094 0.050 0.000 1.054 211 V CA 0.355 62.679 62.300 0.040 0.000 1.161 211 V CB 0.449 32.329 31.823 0.094 0.000 0.916 211 V HN 0.182 nan 8.190 nan 0.000 0.490 212 V N 7.578 127.505 119.914 0.022 0.000 2.383 212 V HA 0.388 4.508 4.120 -0.001 0.000 0.275 212 V C -0.053 176.075 176.094 0.056 0.000 1.036 212 V CA -0.287 62.018 62.300 0.007 0.000 0.889 212 V CB 1.389 33.147 31.823 -0.108 0.000 0.985 212 V HN 0.672 nan 8.190 nan 0.000 0.459 213 V N 5.639 125.584 119.914 0.052 0.000 2.540 213 V HA 0.689 4.809 4.120 -0.001 0.000 0.302 213 V C -0.388 175.735 176.094 0.050 0.000 1.035 213 V CA -0.576 61.710 62.300 -0.023 0.000 0.873 213 V CB 1.580 33.368 31.823 -0.058 0.000 0.992 213 V HN 1.180 nan 8.190 nan 0.000 0.428 217 A N 0.726 123.671 122.820 0.209 0.000 2.115 217 A HA 0.616 4.935 4.320 -0.001 0.000 0.211 217 A C 1.688 179.327 177.584 0.092 0.000 1.169 217 A CA 1.232 53.397 52.037 0.214 0.000 0.787 217 A CB -0.664 18.339 19.000 0.004 0.000 0.858 217 A HN 1.813 nan 8.150 nan 0.000 0.474 218 G N -0.074 108.755 108.800 0.047 0.000 2.182 218 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 218 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 218 G C 0.592 175.489 174.900 -0.004 0.000 1.042 218 G CA 0.780 45.895 45.100 0.026 0.000 0.775 218 G HN 1.348 nan 8.290 nan 0.000 0.501 219 I N -5.037 115.516 120.570 -0.028 0.000 4.706 219 I HA 0.441 4.610 4.170 -0.001 0.000 0.321 219 I C 1.832 177.929 176.117 -0.033 0.000 1.249 219 I CA 0.780 62.067 61.300 -0.022 0.000 1.321 219 I CB -0.287 37.703 38.000 -0.016 0.000 1.342 219 I HN 0.078 nan 8.210 nan 0.000 0.463 220 G N 2.014 110.762 108.800 -0.086 0.000 2.624 220 G HA2 0.005 3.965 3.960 -0.001 0.000 0.216 220 G HA3 0.005 3.965 3.960 -0.001 0.000 0.216 220 G C 1.611 176.405 174.900 -0.177 0.000 1.274 220 G CA 0.478 45.507 45.100 -0.118 0.000 0.856 220 G HN 0.200 nan 8.290 nan 0.000 0.555 221 R N 0.488 120.766 120.500 -0.369 0.000 2.092 221 R HA 0.023 4.363 4.340 -0.001 0.000 0.231 221 R C 2.966 179.168 176.300 -0.164 0.000 1.119 221 R CA 1.326 57.095 56.100 -0.551 0.000 0.970 221 R CB -0.369 29.327 30.300 -1.008 0.000 0.864 221 R HN 0.279 nan 8.270 nan 0.000 0.440 222 S N 0.278 115.908 115.700 -0.117 0.000 2.383 222 S HA -0.117 4.353 4.470 -0.001 0.000 0.229 222 S C 2.051 176.681 174.600 0.050 0.000 1.030 222 S CA 1.352 59.543 58.200 -0.016 0.000 1.002 222 S CB -0.445 62.730 63.200 -0.042 0.000 0.829 222 S HN 0.632 nan 8.310 nan 0.000 0.467 223 G N 1.303 110.115 108.800 0.021 0.000 2.421 223 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 223 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 223 G C 1.474 176.423 174.900 0.082 0.000 1.171 223 G CA 1.470 46.593 45.100 0.040 0.000 0.775 223 G HN 0.472 nan 8.290 nan 0.000 0.543 224 T N 0.713 115.343 114.554 0.127 0.000 2.665 224 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 224 T C 1.920 176.822 174.700 0.336 0.000 1.035 224 T CA 1.362 63.595 62.100 0.222 0.000 1.151 224 T CB -0.336 68.675 68.868 0.240 0.000 0.862 224 T HN 0.267 nan 8.240 nan 0.000 0.438 225 F N 1.084 121.201 119.950 0.277 0.000 2.095 225 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 225 F C 2.462 178.226 175.800 -0.061 0.000 1.104 225 F CA 1.160 59.283 58.000 0.206 0.000 1.232 225 F CB -0.476 38.602 39.000 0.131 0.000 0.987 225 F HN 0.178 nan 8.300 nan 0.000 0.475 226 C N -0.145 119.103 119.300 -0.086 0.000 2.457 226 C HA -0.063 4.396 4.460 -0.001 0.000 0.278 226 C C 2.586 177.393 174.990 -0.306 0.000 1.309 226 C CA 0.540 59.234 59.018 -0.540 0.000 1.735 226 C CB -1.307 25.945 27.740 -0.813 0.000 1.992 226 C HN 0.620 nan 8.230 nan 0.000 0.493 227 L N 1.997 123.148 121.223 -0.121 0.000 2.046 227 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 227 L C 2.558 179.393 176.870 -0.057 0.000 1.077 227 L CA 2.331 57.145 54.840 -0.044 0.000 0.747 227 L CB -0.905 41.166 42.059 0.020 0.000 0.896 227 L HN 0.265 nan 8.230 nan 0.000 0.432 228 A N -0.826 121.953 122.820 -0.069 0.000 1.873 228 A HA -0.252 4.067 4.320 -0.001 0.000 0.215 228 A C 2.086 179.589 177.584 -0.136 0.000 1.186 228 A CA 1.726 53.708 52.037 -0.092 0.000 0.616 228 A CB -1.021 17.941 19.000 -0.064 0.000 0.823 228 A HN 0.560 nan 8.150 nan 0.000 0.442 229 D N -0.950 119.310 120.400 -0.233 0.000 2.092 229 D HA -0.133 4.507 4.640 -0.001 0.000 0.193 229 D C 1.950 178.232 176.300 -0.030 0.000 0.994 229 D CA 2.167 56.057 54.000 -0.182 0.000 0.828 229 D CB -0.305 40.343 40.800 -0.253 0.000 0.963 229 D HN 0.322 nan 8.370 nan 0.000 0.450 230 T N -0.929 113.639 114.554 0.024 0.000 2.708 230 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 230 T C 2.209 176.922 174.700 0.022 0.000 1.037 230 T CA 1.310 63.452 62.100 0.071 0.000 1.146 230 T CB -0.664 68.272 68.868 0.113 0.000 0.865 230 T HN 0.298 nan 8.240 nan 0.000 0.435 231 C N 0.879 120.176 119.300 -0.005 0.000 2.413 231 C HA 0.023 4.483 4.460 -0.001 0.000 0.276 231 C C 2.690 177.673 174.990 -0.012 0.000 1.248 231 C CA 0.490 59.499 59.018 -0.015 0.000 1.742 231 C CB -1.351 26.363 27.740 -0.044 0.000 2.017 231 C HN 0.520 nan 8.230 nan 0.000 0.481 232 L N -0.190 121.027 121.223 -0.011 0.000 2.093 232 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 232 L C 2.611 179.484 176.870 0.005 0.000 1.085 232 L CA 1.099 55.943 54.840 0.006 0.000 0.755 232 L CB -0.581 41.498 42.059 0.033 0.000 0.904 232 L HN 0.383 nan 8.230 nan 0.000 0.435 233 L N -0.361 120.864 121.223 0.003 0.000 2.017 233 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 233 L C 2.514 179.382 176.870 -0.003 0.000 1.073 233 L CA 1.486 56.324 54.840 -0.003 0.000 0.745 233 L CB -0.259 41.800 42.059 -0.001 0.000 0.894 233 L HN 0.309 nan 8.230 nan 0.000 0.432 234 L N -1.143 120.081 121.223 0.003 0.000 2.093 234 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 234 L C 2.596 179.465 176.870 -0.000 0.000 1.085 234 L CA 1.152 55.994 54.840 0.003 0.000 0.755 234 L CB -0.307 41.757 42.059 0.010 0.000 0.904 234 L HN 0.327 nan 8.230 nan 0.000 0.435 235 M N -0.880 118.719 119.600 -0.002 0.000 2.229 235 M HA -0.192 4.287 4.480 -0.001 0.000 0.264 235 M C 1.559 177.855 176.300 -0.006 0.000 1.063 235 M CA 1.329 56.628 55.300 -0.003 0.000 1.114 235 M CB -0.314 32.285 32.600 -0.002 0.000 1.387 235 M HN 0.124 nan 8.290 nan 0.000 0.420 236 D N 0.213 120.608 120.400 -0.009 0.000 2.234 236 D HA -0.074 4.566 4.640 -0.001 0.000 0.205 236 D C 1.891 178.182 176.300 -0.016 0.000 0.962 236 D CA 1.033 55.023 54.000 -0.016 0.000 0.855 236 D CB 0.136 40.923 40.800 -0.022 0.000 0.951 236 D HN 0.268 nan 8.370 nan 0.000 0.500 237 K N -0.290 120.103 120.400 -0.012 0.000 2.202 237 K HA 0.099 4.418 4.320 -0.001 0.000 0.201 237 K C 0.613 177.209 176.600 -0.008 0.000 1.051 237 K CA 0.050 56.330 56.287 -0.011 0.000 0.977 237 K CB 0.581 33.075 32.500 -0.010 0.000 0.792 237 K HN -0.066 nan 8.250 nan 0.000 0.469 238 R N 1.002 121.499 120.500 -0.004 0.000 2.582 238 R HA 0.077 4.417 4.340 -0.001 0.000 0.271 238 R C 1.018 177.316 176.300 -0.003 0.000 1.078 238 R CA 0.011 56.110 56.100 -0.002 0.000 1.127 238 R CB 0.725 31.026 30.300 0.002 0.000 1.038 238 R HN 0.032 nan 8.270 nan 0.000 0.500 239 K N 0.499 120.898 120.400 -0.002 0.000 2.097 239 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 239 K C 0.273 176.872 176.600 -0.001 0.000 1.050 239 K CA 1.136 57.421 56.287 -0.002 0.000 0.938 239 K CB 0.079 32.578 32.500 -0.002 0.000 0.718 239 K HN 0.408 nan 8.250 nan 0.000 0.442 240 D N 0.187 120.588 120.400 0.002 0.000 2.479 240 D HA 0.105 4.745 4.640 -0.001 0.000 0.247 240 D C -1.935 174.368 176.300 0.005 0.000 1.119 240 D CA -2.601 51.401 54.000 0.004 0.000 0.922 240 D CB 1.240 42.043 40.800 0.006 0.000 1.014 240 D HN -0.142 nan 8.370 nan 0.000 0.510 241 P HA -0.158 nan 4.420 nan 0.000 0.219 241 P C 1.194 178.498 177.300 0.007 0.000 1.146 241 P CA 0.799 63.901 63.100 0.003 0.000 0.808 241 P CB 0.077 31.777 31.700 0.000 0.000 0.779 242 S N -0.262 115.444 115.700 0.010 0.000 2.555 242 S HA -0.061 4.408 4.470 -0.001 0.000 0.230 242 S C 1.909 176.520 174.600 0.018 0.000 0.978 242 S CA 0.967 59.176 58.200 0.016 0.000 0.934 242 S CB -1.340 61.872 63.200 0.019 0.000 0.766 242 S HN 0.288 nan 8.310 nan 0.000 0.533 243 S N 0.654 116.362 115.700 0.015 0.000 2.522 243 S HA 0.145 4.615 4.470 -0.001 0.000 0.227 243 S C 0.545 175.155 174.600 0.016 0.000 0.986 243 S CA -0.141 58.069 58.200 0.017 0.000 0.929 243 S CB -0.678 62.531 63.200 0.014 0.000 0.769 243 S HN 0.308 nan 8.310 nan 0.000 0.529 244 V N 3.414 123.334 119.914 0.011 0.000 2.446 244 V HA 0.227 4.346 4.120 -0.001 0.000 0.276 244 V C -0.055 176.039 176.094 -0.000 0.000 1.030 244 V CA -0.075 62.228 62.300 0.005 0.000 1.033 244 V CB 0.411 32.232 31.823 -0.003 0.000 0.993 244 V HN 0.374 nan 8.190 nan 0.000 0.477 245 D N 4.334 124.738 120.400 0.005 0.000 2.414 245 D HA 0.233 4.873 4.640 -0.001 0.000 0.232 245 D C 0.754 177.046 176.300 -0.012 0.000 1.070 245 D CA -0.453 53.552 54.000 0.007 0.000 0.839 245 D CB 1.487 42.307 40.800 0.032 0.000 1.079 245 D HN 0.454 nan 8.370 nan 0.000 0.521 246 I N 3.846 124.367 120.570 -0.081 0.000 2.361 246 I HA -0.243 3.927 4.170 -0.001 0.000 0.251 246 I C 1.791 177.902 176.117 -0.011 0.000 1.133 246 I CA 1.128 62.357 61.300 -0.118 0.000 1.413 246 I CB 0.296 38.073 38.000 -0.372 0.000 1.073 246 I HN 0.312 nan 8.210 nan 0.000 0.424 247 K N 0.489 120.917 120.400 0.047 0.000 2.057 247 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 247 K C 2.103 178.759 176.600 0.092 0.000 1.049 247 K CA 1.382 57.740 56.287 0.119 0.000 0.931 247 K CB -0.115 32.480 32.500 0.158 0.000 0.714 247 K HN 0.310 nan 8.250 nan 0.000 0.440 248 K N 0.603 121.045 120.400 0.070 0.000 2.097 248 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 248 K C 2.076 178.722 176.600 0.077 0.000 1.050 248 K CA 0.977 57.303 56.287 0.067 0.000 0.938 248 K CB 0.000 32.532 32.500 0.053 0.000 0.718 248 K HN -0.069 nan 8.250 nan 0.000 0.442 249 V N 1.601 121.555 119.914 0.067 0.000 2.307 249 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 249 V C 2.153 178.310 176.094 0.106 0.000 1.045 249 V CA 1.356 63.704 62.300 0.080 0.000 1.024 249 V CB -0.402 31.452 31.823 0.052 0.000 0.651 249 V HN 0.260 nan 8.190 nan 0.000 0.449 250 L N -0.422 120.861 121.223 0.100 0.000 2.042 250 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 250 L C 2.202 179.157 176.870 0.141 0.000 1.076 250 L CA 1.925 56.839 54.840 0.124 0.000 0.749 250 L CB -0.738 41.405 42.059 0.140 0.000 0.893 250 L HN 0.140 nan 8.230 nan 0.000 0.432 251 L N -0.307 120.989 121.223 0.123 0.000 2.083 251 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 251 L C 2.626 179.578 176.870 0.136 0.000 1.083 251 L CA 1.784 56.691 54.840 0.111 0.000 0.752 251 L CB -1.390 40.716 42.059 0.078 0.000 0.899 251 L HN 0.452 nan 8.230 nan 0.000 0.433 252 E N -0.411 119.880 120.200 0.152 0.000 2.051 252 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 252 E C 2.274 179.076 176.600 0.337 0.000 0.991 252 E CA 1.549 58.073 56.400 0.207 0.000 0.799 252 E CB -0.187 29.632 29.700 0.199 0.000 0.748 252 E HN 0.381 nan 8.360 nan 0.000 0.449 253 M N -0.339 119.450 119.600 0.315 0.000 2.213 253 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 253 M C 2.216 178.760 176.300 0.407 0.000 1.062 253 M CA 1.284 56.818 55.300 0.390 0.000 1.105 253 M CB -0.157 32.577 32.600 0.222 0.000 1.385 253 M HN 0.020 nan 8.290 nan 0.000 0.417 254 R N 0.271 120.943 120.500 0.287 0.000 2.285 254 R HA -0.073 4.266 4.340 -0.001 0.000 0.213 254 R C 1.735 178.256 176.300 0.368 0.000 1.068 254 R CA 0.710 56.980 56.100 0.284 0.000 1.004 254 R CB -0.075 30.346 30.300 0.201 0.000 0.873 254 R HN 0.413 nan 8.270 nan 0.000 0.467 255 K N -0.598 119.954 120.400 0.253 0.000 2.283 255 K HA -0.087 4.232 4.320 -0.001 0.000 0.202 255 K C 0.968 177.649 176.600 0.135 0.000 1.048 255 K CA 1.109 57.474 56.287 0.131 0.000 0.948 255 K CB 0.143 32.474 32.500 -0.282 0.000 0.742 255 K HN 0.148 nan 8.250 nan 0.000 0.458 256 F N -0.270 119.969 119.950 0.481 0.000 2.653 256 F HA 0.231 4.758 4.527 -0.001 0.000 0.288 256 F C 0.803 176.742 175.800 0.232 0.000 1.121 256 F CA -0.350 57.872 58.000 0.370 0.000 1.384 256 F CB 0.586 39.724 39.000 0.230 0.000 1.115 256 F HN -0.229 nan 8.300 nan 0.000 0.599 257 R N 1.091 121.775 120.500 0.307 0.000 2.626 257 R HA 0.442 4.781 4.340 -0.001 0.000 0.274 257 R C -0.810 175.433 176.300 -0.096 0.000 1.031 257 R CA -0.786 55.243 56.100 -0.118 0.000 0.898 257 R CB 1.625 31.906 30.300 -0.031 0.000 1.222 257 R HN 0.098 nan 8.270 nan 0.000 0.455 258 M N 1.887 121.253 119.600 -0.390 0.000 2.243 258 M HA 0.397 4.877 4.480 -0.001 0.000 0.341 258 M C 0.818 177.115 176.300 -0.005 0.000 1.130 258 M CA 1.188 56.435 55.300 -0.088 0.000 1.162 258 M CB 0.917 33.441 32.600 -0.128 0.000 1.497 258 M HN 0.819 nan 8.290 nan 0.000 0.456 259 G N 2.255 111.095 108.800 0.066 0.000 2.148 259 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.254 259 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.254 259 G C -0.081 174.873 174.900 0.091 0.000 0.981 259 G CA 0.114 45.258 45.100 0.072 0.000 0.670 259 G HN 0.786 nan 8.290 nan 0.000 0.528 260 L N 1.082 122.363 121.223 0.096 0.000 2.559 260 L HA 0.278 4.618 4.340 -0.001 0.000 0.274 260 L C 0.976 177.935 176.870 0.148 0.000 1.205 260 L CA -0.209 54.690 54.840 0.098 0.000 0.907 260 L CB 0.069 42.190 42.059 0.104 0.000 1.153 260 L HN 0.281 nan 8.230 nan 0.000 0.490 261 I N 3.031 123.673 120.570 0.120 0.000 7.932 261 I HA -0.248 3.922 4.170 -0.001 0.000 0.126 261 I C 0.811 177.042 176.117 0.189 0.000 1.847 261 I CA 0.541 61.925 61.300 0.141 0.000 2.038 261 I CB -0.939 37.192 38.000 0.218 0.000 3.738 261 I HN 0.901 nan 8.210 nan 0.000 0.169 262 Q N 2.247 122.081 119.800 0.056 0.000 2.396 262 Q HA 0.108 4.447 4.340 -0.001 0.000 0.209 262 Q C 0.854 176.835 176.000 -0.031 0.000 0.906 262 Q CA 1.345 57.191 55.803 0.071 0.000 0.927 262 Q CB 0.826 29.555 28.738 -0.016 0.000 1.069 262 Q HN 0.889 nan 8.270 nan 0.000 0.523 263 T N -5.310 109.051 114.554 -0.322 0.000 2.883 263 T HA 0.597 4.946 4.350 -0.001 0.000 0.296 263 T C 0.612 174.763 174.700 -0.915 0.000 1.117 263 T CA -0.317 61.457 62.100 -0.543 0.000 1.006 263 T CB 1.504 70.243 68.868 -0.215 0.000 1.191 263 T HN -0.074 nan 8.240 nan 0.000 0.508 264 A N 0.255 122.634 122.820 -0.734 0.000 1.972 264 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 264 A C 1.919 179.341 177.584 -0.271 0.000 1.169 264 A CA 1.727 53.541 52.037 -0.371 0.000 0.635 264 A CB -1.014 17.980 19.000 -0.011 0.000 0.810 264 A HN 0.957 nan 8.150 nan 0.000 0.446 265 D N -0.985 119.273 120.400 -0.237 0.000 2.183 265 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 265 D C 2.076 178.291 176.300 -0.142 0.000 0.969 265 D CA 1.045 54.920 54.000 -0.208 0.000 0.842 265 D CB 0.009 40.729 40.800 -0.133 0.000 0.957 265 D HN 0.598 nan 8.370 nan 0.000 0.484 266 Q N 0.094 119.828 119.800 -0.111 0.000 2.119 266 Q HA -0.139 4.201 4.340 -0.001 0.000 0.201 266 Q C 2.228 178.269 176.000 0.068 0.000 0.972 266 Q CA 0.534 56.350 55.803 0.021 0.000 0.847 266 Q CB 0.044 28.785 28.738 0.005 0.000 0.903 266 Q HN 0.173 nan 8.270 nan 0.000 0.433 267 L N 1.004 122.215 121.223 -0.021 0.000 1.994 267 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 267 L C 2.400 179.301 176.870 0.052 0.000 1.071 267 L CA 1.854 56.772 54.840 0.130 0.000 0.745 267 L CB -0.460 41.747 42.059 0.246 0.000 0.892 267 L HN 0.061 nan 8.230 nan 0.000 0.431 268 R N -1.402 118.835 120.500 -0.438 0.000 2.083 268 R HA -0.267 4.073 4.340 -0.001 0.000 0.237 268 R C 2.442 178.655 176.300 -0.146 0.000 1.137 268 R CA 2.147 57.715 56.100 -0.888 0.000 0.951 268 R CB -0.742 28.747 30.300 -1.352 0.000 0.851 268 R HN 0.420 nan 8.270 nan 0.000 0.434 269 F N 1.213 121.044 119.950 -0.199 0.000 2.120 269 F HA -0.245 4.282 4.527 -0.001 0.000 0.300 269 F C 2.222 177.999 175.800 -0.037 0.000 1.095 269 F CA 2.067 59.993 58.000 -0.124 0.000 1.249 269 F CB -0.131 38.767 39.000 -0.169 0.000 0.995 269 F HN 0.038 nan 8.300 nan 0.000 0.480 270 S N -0.584 115.149 115.700 0.054 0.000 2.368 270 S HA -0.213 4.257 4.470 -0.001 0.000 0.225 270 S C 1.681 176.263 174.600 -0.031 0.000 1.030 270 S CA 1.348 59.553 58.200 0.009 0.000 0.999 270 S CB -0.787 62.489 63.200 0.126 0.000 0.844 270 S HN 0.453 nan 8.310 nan 0.000 0.459 271 Y N 1.295 121.573 120.300 -0.036 0.000 2.081 271 Y HA -0.161 4.389 4.550 -0.001 0.000 0.280 271 Y C 2.296 178.050 175.900 -0.243 0.000 1.163 271 Y CA 1.060 59.158 58.100 -0.003 0.000 1.135 271 Y CB -0.662 37.979 38.460 0.303 0.000 0.970 271 Y HN 0.147 nan 8.280 nan 0.000 0.498 272 L N -0.384 120.717 121.223 -0.203 0.000 2.042 272 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 272 L C 2.443 179.083 176.870 -0.383 0.000 1.076 272 L CA 2.011 56.594 54.840 -0.427 0.000 0.749 272 L CB -1.152 40.665 42.059 -0.402 0.000 0.893 272 L HN 0.205 nan 8.230 nan 0.000 0.432 273 A N -1.574 120.969 122.820 -0.462 0.000 1.877 273 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 273 A C 2.282 179.747 177.584 -0.199 0.000 1.186 273 A CA 1.917 53.735 52.037 -0.365 0.000 0.620 273 A CB -0.986 17.795 19.000 -0.366 0.000 0.822 273 A HN 0.253 nan 8.150 nan 0.000 0.443 274 V N 0.096 119.912 119.914 -0.163 0.000 2.358 274 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 274 V C 2.417 178.462 176.094 -0.082 0.000 1.047 274 V CA 1.970 64.207 62.300 -0.105 0.000 1.035 274 V CB -0.663 31.093 31.823 -0.111 0.000 0.658 274 V HN 0.560 nan 8.190 nan 0.000 0.452 275 I N -0.380 120.121 120.570 -0.115 0.000 2.142 275 I HA -0.188 3.982 4.170 -0.001 0.000 0.240 275 I C 2.662 178.739 176.117 -0.066 0.000 1.078 275 I CA 1.383 62.625 61.300 -0.096 0.000 1.343 275 I CB -0.382 37.515 38.000 -0.171 0.000 1.046 275 I HN 0.265 nan 8.210 nan 0.000 0.405 276 E N 0.766 120.909 120.200 -0.095 0.000 2.106 276 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 276 E C 2.239 178.866 176.600 0.046 0.000 0.984 276 E CA 1.320 57.697 56.400 -0.038 0.000 0.806 276 E CB -0.547 29.103 29.700 -0.083 0.000 0.750 276 E HN 0.559 nan 8.360 nan 0.000 0.458 277 G N 0.915 109.735 108.800 0.033 0.000 2.403 277 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.216 277 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.216 277 G C 1.728 176.736 174.900 0.180 0.000 1.154 277 G CA 0.980 46.176 45.100 0.159 0.000 0.784 277 G HN 0.381 nan 8.290 nan 0.000 0.538 278 A N 0.995 123.864 122.820 0.082 0.000 1.902 278 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 278 A C 2.285 179.908 177.584 0.065 0.000 1.181 278 A CA 1.875 53.947 52.037 0.059 0.000 0.623 278 A CB -0.317 18.695 19.000 0.020 0.000 0.818 278 A HN 0.370 nan 8.150 nan 0.000 0.443 279 K N -1.732 118.711 120.400 0.072 0.000 2.148 279 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 279 K C 1.720 178.374 176.600 0.090 0.000 1.050 279 K CA 1.354 57.678 56.287 0.062 0.000 0.942 279 K CB -0.270 32.263 32.500 0.055 0.000 0.724 279 K HN 0.505 nan 8.250 nan 0.000 0.446 280 F N 1.686 121.644 119.950 0.014 0.000 2.113 280 F HA -0.125 4.402 4.527 -0.001 0.000 0.297 280 F C 1.869 177.648 175.800 -0.035 0.000 1.103 280 F CA 1.215 59.224 58.000 0.014 0.000 1.248 280 F CB -0.081 38.969 39.000 0.085 0.000 0.999 280 F HN -0.139 nan 8.300 nan 0.000 0.475 281 I N 0.295 120.916 120.570 0.085 0.000 2.113 281 I HA -0.143 4.026 4.170 -0.001 0.000 0.238 281 I C 1.219 177.274 176.117 -0.103 0.000 1.070 281 I CA 1.651 62.918 61.300 -0.055 0.000 1.332 281 I CB -0.490 37.506 38.000 -0.007 0.000 1.044 281 I HN 0.287 nan 8.210 nan 0.000 0.402 282 M N 0.000 119.568 119.600 -0.053 0.000 2.572 282 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 282 M CA 0.000 nan 55.300 nan 0.000 0.988 282 M CB 0.000 nan 32.600 nan 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411