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 1bzh_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 VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTAEQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 0.000 176.656 176.600 0.094 0.000 1.382 2 E CA 0.000 56.436 56.400 0.059 0.000 0.976 2 E CB 0.000 29.728 29.700 0.047 0.000 0.812 3 M N 2.972 122.635 119.600 0.107 0.000 2.254 3 M HA 0.032 4.440 4.480 -0.121 0.000 0.265 3 M C 1.192 177.624 176.300 0.219 0.000 1.066 3 M CA 1.357 56.764 55.300 0.177 0.000 1.123 3 M CB 0.246 32.922 32.600 0.126 0.000 1.388 3 M HN 0.465 nan 8.290 nan 0.000 0.425 4 E N 1.137 121.423 120.200 0.142 0.000 2.051 4 E HA -0.233 4.044 4.350 -0.121 0.000 0.192 4 E C 1.897 178.602 176.600 0.175 0.000 0.991 4 E CA 1.126 57.612 56.400 0.143 0.000 0.799 4 E CB -0.404 29.340 29.700 0.073 0.000 0.748 4 E HN 0.477 nan 8.360 nan 0.000 0.449 5 K N 1.523 121.996 120.400 0.122 0.000 2.000 5 K HA -0.253 3.994 4.320 -0.121 0.000 0.218 5 K C 1.955 178.612 176.600 0.095 0.000 1.053 5 K CA 2.022 58.363 56.287 0.090 0.000 0.946 5 K CB -0.517 32.020 32.500 0.062 0.000 0.723 5 K HN 0.123 nan 8.250 nan 0.000 0.446 6 E N -0.747 119.528 120.200 0.125 0.000 2.070 6 E HA -0.213 4.064 4.350 -0.121 0.000 0.197 6 E C 2.145 178.755 176.600 0.017 0.000 1.004 6 E CA 1.480 57.931 56.400 0.084 0.000 0.805 6 E CB -0.306 29.512 29.700 0.197 0.000 0.744 6 E HN 0.365 nan 8.360 nan 0.000 0.451 7 F N 1.642 121.625 119.950 0.054 0.000 2.043 7 F HA -0.264 4.283 4.527 0.034 0.000 0.297 7 F C 2.432 178.249 175.800 0.028 0.000 1.121 7 F CA 2.344 60.390 58.000 0.076 0.000 1.199 7 F CB -0.416 38.714 39.000 0.217 0.000 0.968 7 F HN 0.069 nan 8.300 nan 0.000 0.478 8 E N 0.229 120.566 120.200 0.227 0.000 2.038 8 E HA -0.322 3.955 4.350 -0.121 0.000 0.195 8 E C 2.271 178.834 176.600 -0.061 0.000 1.000 8 E CA 2.036 58.495 56.400 0.097 0.000 0.803 8 E CB -0.641 29.124 29.700 0.109 0.000 0.750 8 E HN 0.586 nan 8.360 nan 0.000 0.448 9 Q N -0.309 119.448 119.800 -0.071 0.000 2.133 9 Q HA -0.198 4.070 4.340 -0.121 0.000 0.208 9 Q C 2.219 178.070 176.000 -0.248 0.000 0.991 9 Q CA 2.261 57.989 55.803 -0.125 0.000 0.867 9 Q CB -0.199 28.482 28.738 -0.095 0.000 0.911 9 Q HN 0.477 nan 8.270 nan 0.000 0.417 10 I N 0.022 120.332 120.570 -0.433 0.000 2.333 10 I HA -0.207 3.890 4.170 -0.121 0.000 0.246 10 I C 1.958 177.641 176.117 -0.724 0.000 1.106 10 I CA 0.757 61.611 61.300 -0.742 0.000 1.411 10 I CB -0.207 36.966 38.000 -1.378 0.000 1.082 10 I HN 0.214 nan 8.210 nan 0.000 0.420 11 D N 1.028 121.110 120.400 -0.530 0.000 2.097 11 D HA -0.202 4.366 4.640 -0.121 0.000 0.197 11 D C 2.077 178.307 176.300 -0.117 0.000 0.984 11 D CA 1.280 55.165 54.000 -0.191 0.000 0.826 11 D CB 0.079 40.820 40.800 -0.099 0.000 0.973 11 D HN 0.024 nan 8.370 nan 0.000 0.460 12 K N 0.534 120.865 120.400 -0.115 0.000 2.032 12 K HA -0.095 4.152 4.320 -0.121 0.000 0.209 12 K C 2.005 178.556 176.600 -0.083 0.000 1.048 12 K CA 1.465 57.712 56.287 -0.067 0.000 0.927 12 K CB -0.608 31.860 32.500 -0.054 0.000 0.712 12 K HN -0.077 nan 8.250 nan 0.000 0.441 13 S N -0.888 114.732 115.700 -0.133 0.000 2.522 13 S HA 0.046 4.443 4.470 -0.121 0.000 0.227 13 S C 0.781 175.302 174.600 -0.131 0.000 0.986 13 S CA 0.882 59.005 58.200 -0.129 0.000 0.929 13 S CB -0.639 62.466 63.200 -0.158 0.000 0.769 13 S HN 0.615 nan 8.310 nan 0.000 0.529 14 G N 1.348 110.056 108.800 -0.154 0.000 2.350 14 G HA2 -0.235 3.652 3.960 -0.121 0.000 0.298 14 G HA3 -0.235 3.652 3.960 -0.121 0.000 0.298 14 G C 0.228 175.052 174.900 -0.126 0.000 1.037 14 G CA 0.521 45.564 45.100 -0.096 0.000 1.074 14 G HN 1.052 nan 8.290 nan 0.000 0.511 15 S N -2.075 113.454 115.700 -0.285 0.000 2.537 15 S HA 0.292 4.690 4.470 -0.121 0.000 0.246 15 S C 1.274 175.735 174.600 -0.232 0.000 1.036 15 S CA 0.023 58.089 58.200 -0.223 0.000 1.041 15 S CB -0.116 62.947 63.200 -0.228 0.000 0.799 15 S HN 0.559 nan 8.310 nan 0.000 0.456 16 W N 1.914 123.170 121.300 -0.073 0.000 2.381 16 W HA 0.030 4.609 4.660 -0.135 0.000 0.301 16 W C 2.667 179.213 176.519 0.044 0.000 1.205 16 W CA 0.869 58.178 57.345 -0.060 0.000 1.285 16 W CB -0.356 29.044 29.460 -0.099 0.000 1.133 16 W HN 0.490 nan 8.180 nan 0.000 0.521 17 A N 0.578 123.562 122.820 0.272 0.000 1.865 17 A HA -0.146 4.101 4.320 -0.121 0.000 0.217 17 A C 2.046 179.753 177.584 0.206 0.000 1.191 17 A CA 2.587 54.772 52.037 0.248 0.000 0.623 17 A CB -1.411 17.686 19.000 0.160 0.000 0.826 17 A HN 0.213 nan 8.150 nan 0.000 0.444 18 A N -0.598 122.287 122.820 0.108 0.000 1.883 18 A HA -0.116 4.131 4.320 -0.121 0.000 0.217 18 A C 2.150 179.773 177.584 0.065 0.000 1.186 18 A CA 1.744 53.814 52.037 0.054 0.000 0.624 18 A CB -0.604 18.396 19.000 -0.000 0.000 0.822 18 A HN 0.509 nan 8.150 nan 0.000 0.444 19 I N -2.080 118.530 120.570 0.067 0.000 2.226 19 I HA -0.217 3.881 4.170 -0.121 0.000 0.245 19 I C 2.286 178.526 176.117 0.206 0.000 1.100 19 I CA 1.480 62.832 61.300 0.087 0.000 1.374 19 I CB -0.288 37.712 38.000 0.001 0.000 1.057 19 I HN 0.512 nan 8.210 nan 0.000 0.413 20 Y N 1.059 121.450 120.300 0.152 0.000 2.114 20 Y HA -0.305 4.175 4.550 -0.115 0.000 0.284 20 Y C 2.529 178.504 175.900 0.125 0.000 1.143 20 Y CA 1.762 59.963 58.100 0.168 0.000 1.135 20 Y CB -0.608 37.961 38.460 0.181 0.000 0.980 20 Y HN 0.212 nan 8.280 nan 0.000 0.499 21 Q N -0.021 119.747 119.800 -0.053 0.000 2.135 21 Q HA -0.231 4.036 4.340 -0.121 0.000 0.204 21 Q C 1.929 177.888 176.000 -0.068 0.000 0.981 21 Q CA 1.946 57.670 55.803 -0.131 0.000 0.856 21 Q CB -0.653 28.076 28.738 -0.015 0.000 0.902 21 Q HN 0.594 nan 8.270 nan 0.000 0.425 22 D N 0.122 120.525 120.400 0.004 0.000 2.144 22 D HA -0.082 4.485 4.640 -0.121 0.000 0.199 22 D C 1.807 178.130 176.300 0.039 0.000 0.984 22 D CA 0.682 54.715 54.000 0.055 0.000 0.834 22 D CB -0.019 40.818 40.800 0.062 0.000 0.955 22 D HN 0.200 nan 8.370 nan 0.000 0.465 23 I N -0.044 120.524 120.570 -0.003 0.000 2.286 23 I HA -0.175 3.923 4.170 -0.121 0.000 0.245 23 I C 2.459 178.531 176.117 -0.075 0.000 1.104 23 I CA 0.656 61.953 61.300 -0.005 0.000 1.397 23 I CB -0.159 37.883 38.000 0.070 0.000 1.072 23 I HN -0.021 nan 8.210 nan 0.000 0.417 24 R N -0.175 120.199 120.500 -0.209 0.000 2.083 24 R HA -0.257 4.010 4.340 -0.121 0.000 0.237 24 R C 2.410 178.691 176.300 -0.031 0.000 1.137 24 R CA 1.987 57.986 56.100 -0.169 0.000 0.951 24 R CB -0.861 29.282 30.300 -0.261 0.000 0.851 24 R HN 0.406 nan 8.270 nan 0.000 0.434 25 H N 1.162 120.175 119.070 -0.095 0.000 2.352 25 H HA -0.072 4.410 4.556 -0.122 0.000 0.299 25 H C 1.611 176.910 175.328 -0.048 0.000 1.097 25 H CA 1.570 57.582 56.048 -0.060 0.000 1.311 25 H CB 0.099 29.831 29.762 -0.050 0.000 1.377 25 H HN 0.117 nan 8.280 nan 0.000 0.504 26 E N 0.498 120.575 120.200 -0.205 0.000 2.371 26 E HA 0.131 4.408 4.350 -0.121 0.000 0.194 26 E C 0.783 177.295 176.600 -0.146 0.000 1.012 26 E CA 0.575 56.832 56.400 -0.239 0.000 0.860 26 E CB -0.294 29.334 29.700 -0.120 0.000 0.811 26 E HN 0.519 nan 8.360 nan 0.000 0.502 27 A N 1.797 124.567 122.820 -0.083 0.000 2.587 27 A HA 0.004 4.252 4.320 -0.121 0.000 0.235 27 A C 0.687 178.221 177.584 -0.084 0.000 1.044 27 A CA 0.201 52.219 52.037 -0.032 0.000 0.754 27 A CB 0.106 19.114 19.000 0.013 0.000 0.968 27 A HN 0.046 nan 8.150 nan 0.000 0.509 28 S N 0.521 116.172 115.700 -0.082 0.000 2.572 28 S HA 0.291 4.689 4.470 -0.121 0.000 0.267 28 S C -0.026 174.385 174.600 -0.317 0.000 1.361 28 S CA 0.415 58.454 58.200 -0.268 0.000 1.009 28 S CB 0.419 63.493 63.200 -0.210 0.000 0.888 28 S HN 0.810 nan 8.310 nan 0.000 0.553 29 D N 0.005 119.968 120.400 -0.728 0.000 2.763 29 D HA 0.514 5.081 4.640 -0.121 0.000 0.235 29 D C -1.639 174.118 176.300 -0.905 0.000 1.334 29 D CA -0.309 53.377 54.000 -0.524 0.000 0.950 29 D CB 0.458 41.124 40.800 -0.222 0.000 1.433 29 D HN 0.200 nan 8.370 nan 0.000 0.580 30 F N 2.727 122.392 119.950 -0.474 0.000 2.593 30 F HA 0.606 5.060 4.527 -0.122 0.000 0.320 30 F C -1.745 174.040 175.800 -0.024 0.000 1.060 30 F CA -1.893 55.862 58.000 -0.409 0.000 0.940 30 F CB 1.477 40.030 39.000 -0.745 0.000 1.268 30 F HN 0.086 nan 8.300 nan 0.000 0.475 31 P HA 0.076 nan 4.420 nan 0.000 0.269 31 P C -0.585 176.910 177.300 0.324 0.000 1.209 31 P CA -0.109 63.125 63.100 0.223 0.000 0.776 31 P CB 0.716 32.505 31.700 0.148 0.000 0.876 32 C N 3.219 122.673 119.300 0.257 0.000 2.667 32 C HA 0.259 4.646 4.460 -0.121 0.000 0.261 32 C C 2.195 177.253 174.990 0.114 0.000 1.590 32 C CA -0.353 58.797 59.018 0.221 0.000 1.668 32 C CB -1.624 26.230 27.740 0.191 0.000 2.962 32 C HN 0.744 nan 8.230 nan 0.000 0.525 33 R N 0.824 121.385 120.500 0.102 0.000 2.097 33 R HA -0.130 4.138 4.340 -0.121 0.000 0.236 33 R C 1.829 178.125 176.300 -0.005 0.000 1.135 33 R CA 2.079 58.208 56.100 0.047 0.000 0.934 33 R CB -0.244 30.088 30.300 0.053 0.000 0.846 33 R HN 0.451 nan 8.270 nan 0.000 0.431 34 V N 1.197 121.111 119.914 0.001 0.000 2.287 34 V HA -0.263 3.785 4.120 -0.121 0.000 0.248 34 V C 2.581 178.472 176.094 -0.339 0.000 1.053 34 V CA 1.962 64.207 62.300 -0.091 0.000 1.027 34 V CB -1.018 30.824 31.823 0.032 0.000 0.646 34 V HN 0.570 nan 8.190 nan 0.000 0.447 35 A N -0.245 122.392 122.820 -0.305 0.000 1.948 35 A HA -0.231 4.017 4.320 -0.121 0.000 0.220 35 A C 2.103 179.507 177.584 -0.300 0.000 1.177 35 A CA 1.849 53.615 52.037 -0.451 0.000 0.636 35 A CB -0.381 18.621 19.000 0.004 0.000 0.815 35 A HN 0.439 nan 8.150 nan 0.000 0.449 36 K N -0.284 120.028 120.400 -0.146 0.000 2.444 36 K HA 0.263 4.510 4.320 -0.121 0.000 0.193 36 K C 0.268 176.811 176.600 -0.096 0.000 1.024 36 K CA -0.101 56.135 56.287 -0.086 0.000 1.077 36 K CB -0.525 31.960 32.500 -0.025 0.000 0.833 36 K HN 0.495 nan 8.250 nan 0.000 0.517 37 L N 2.543 123.682 121.223 -0.140 0.000 2.540 37 L HA -0.019 4.248 4.340 -0.121 0.000 0.276 37 L C -1.126 175.686 176.870 -0.096 0.000 1.212 37 L CA -1.050 53.726 54.840 -0.107 0.000 0.893 37 L CB 0.239 42.224 42.059 -0.123 0.000 1.138 37 L HN -0.082 nan 8.230 nan 0.000 0.491 38 P HA -0.220 nan 4.420 nan 0.000 0.216 38 P C 1.116 178.393 177.300 -0.038 0.000 1.150 38 P CA 1.329 64.406 63.100 -0.039 0.000 0.843 38 P CB 0.015 31.702 31.700 -0.022 0.000 0.787 39 K N -1.370 119.005 120.400 -0.040 0.000 2.515 39 K HA -0.031 4.217 4.320 -0.121 0.000 0.196 39 K C 0.722 177.302 176.600 -0.034 0.000 1.038 39 K CA 1.114 57.386 56.287 -0.026 0.000 0.967 39 K CB -0.490 32.000 32.500 -0.018 0.000 0.780 39 K HN 0.102 nan 8.250 nan 0.000 0.483 40 N N 1.202 119.848 118.700 -0.088 0.000 2.187 40 N HA 0.036 4.704 4.740 -0.121 0.000 0.212 40 N C 0.820 176.290 175.510 -0.067 0.000 1.152 40 N CA 0.089 53.071 53.050 -0.113 0.000 0.872 40 N CB 0.731 38.962 38.487 -0.427 0.000 1.025 40 N HN 0.267 nan 8.380 nan 0.000 0.514 41 K N 1.798 122.171 120.400 -0.046 0.000 2.063 41 K HA -0.110 4.137 4.320 -0.121 0.000 0.208 41 K C 1.414 178.020 176.600 0.011 0.000 1.048 41 K CA 1.524 57.800 56.287 -0.019 0.000 0.928 41 K CB -0.006 32.487 32.500 -0.012 0.000 0.713 41 K HN 0.419 nan 8.250 nan 0.000 0.442 42 N N -0.755 117.959 118.700 0.024 0.000 2.521 42 N HA -0.102 4.565 4.740 -0.121 0.000 0.188 42 N C 1.153 176.703 175.510 0.066 0.000 1.146 42 N CA 0.092 53.164 53.050 0.036 0.000 0.893 42 N CB 0.121 38.631 38.487 0.038 0.000 0.975 42 N HN 0.089 nan 8.380 nan 0.000 0.451 43 R N -0.251 120.316 120.500 0.111 0.000 2.334 43 R HA 0.191 4.459 4.340 -0.121 0.000 0.216 43 R C -0.439 175.962 176.300 0.168 0.000 0.905 43 R CA -0.091 56.115 56.100 0.177 0.000 1.064 43 R CB 0.191 30.677 30.300 0.311 0.000 1.046 43 R HN 0.238 nan 8.270 nan 0.000 0.508 44 N N 1.157 119.928 118.700 0.117 0.000 2.444 44 N HA 0.085 4.753 4.740 -0.121 0.000 0.262 44 N C 0.271 175.773 175.510 -0.013 0.000 0.974 44 N CA -0.093 53.013 53.050 0.094 0.000 0.933 44 N CB 1.917 40.465 38.487 0.101 0.000 1.137 44 N HN 0.066 nan 8.380 nan 0.000 0.498 45 R N 2.259 122.703 120.500 -0.093 0.000 2.092 45 R HA -0.036 4.232 4.340 -0.121 0.000 0.231 45 R C -0.420 175.598 176.300 -0.470 0.000 1.119 45 R CA 1.363 57.264 56.100 -0.332 0.000 0.970 45 R CB 0.206 30.224 30.300 -0.471 0.000 0.864 45 R HN 0.454 nan 8.270 nan 0.000 0.440 46 Y N -0.026 120.289 120.300 0.026 0.000 2.391 46 Y HA 0.286 4.764 4.550 -0.120 0.000 0.341 46 Y C 0.618 176.534 175.900 0.027 0.000 0.965 46 Y CA -1.239 56.875 58.100 0.024 0.000 1.067 46 Y CB 1.698 40.169 38.460 0.019 0.000 1.199 46 Y HN -0.061 nan 8.280 nan 0.000 0.450 47 R N -0.010 120.592 120.500 0.171 0.000 2.148 47 R HA -0.069 4.198 4.340 -0.121 0.000 0.223 47 R C -0.012 176.344 176.300 0.092 0.000 1.088 47 R CA 1.724 57.885 56.100 0.101 0.000 0.985 47 R CB -0.063 30.280 30.300 0.072 0.000 0.880 47 R HN 0.635 nan 8.270 nan 0.000 0.451 48 D N 0.694 121.159 120.400 0.108 0.000 2.368 48 D HA 0.056 4.624 4.640 -0.121 0.000 0.218 48 D C -0.256 176.081 176.300 0.062 0.000 1.112 48 D CA -0.243 53.799 54.000 0.071 0.000 0.834 48 D CB 0.583 41.414 40.800 0.053 0.000 0.953 48 D HN 0.041 nan 8.370 nan 0.000 0.505 49 V N 0.871 120.843 119.914 0.098 0.000 2.385 49 V HA 0.359 4.406 4.120 -0.121 0.000 0.277 49 V C -0.552 175.586 176.094 0.074 0.000 1.012 49 V CA -0.582 61.758 62.300 0.068 0.000 0.832 49 V CB 1.342 33.206 31.823 0.069 0.000 1.028 49 V HN 0.067 nan 8.190 nan 0.000 0.436 50 S N 6.187 121.898 115.700 0.019 0.000 2.542 50 S HA 0.693 5.090 4.470 -0.121 0.000 0.293 50 S C -2.869 171.688 174.600 -0.072 0.000 1.089 50 S CA -1.305 56.916 58.200 0.035 0.000 0.961 50 S CB 2.644 65.880 63.200 0.061 0.000 1.062 50 S HN 0.547 nan 8.310 nan 0.000 0.483 51 P HA 0.295 nan 4.420 nan 0.000 0.280 51 P C -0.808 176.484 177.300 -0.013 0.000 1.244 51 P CA -0.410 62.642 63.100 -0.079 0.000 0.784 51 P CB 0.194 31.900 31.700 0.010 0.000 0.913 52 F N 1.522 121.517 119.950 0.075 0.000 2.539 52 F HA -0.009 4.445 4.527 -0.122 0.000 0.340 52 F C 1.956 177.779 175.800 0.038 0.000 1.185 52 F CA 0.389 58.445 58.000 0.094 0.000 1.333 52 F CB -0.396 38.666 39.000 0.104 0.000 1.152 52 F HN 0.331 nan 8.300 nan 0.000 0.602 53 D N -0.128 120.448 120.400 0.294 0.000 2.144 53 D HA -0.186 4.382 4.640 -0.121 0.000 0.200 53 D C 2.037 178.413 176.300 0.127 0.000 0.978 53 D CA 1.863 55.972 54.000 0.182 0.000 0.833 53 D CB -0.425 40.477 40.800 0.170 0.000 0.961 53 D HN 0.781 nan 8.370 nan 0.000 0.470 54 H N 0.195 119.323 119.070 0.097 0.000 2.423 54 H HA 0.024 4.507 4.556 -0.121 0.000 0.297 54 H C 1.463 176.832 175.328 0.068 0.000 1.075 54 H CA 1.928 57.985 56.048 0.014 0.000 1.342 54 H CB -0.096 29.569 29.762 -0.161 0.000 1.395 54 H HN 0.034 nan 8.280 nan 0.000 0.530 55 S N 0.275 115.672 115.700 -0.505 0.000 2.629 55 S HA 0.144 4.541 4.470 -0.121 0.000 0.236 55 S C 0.747 175.303 174.600 -0.074 0.000 1.010 55 S CA -0.706 57.356 58.200 -0.230 0.000 0.981 55 S CB -0.043 63.015 63.200 -0.237 0.000 0.919 55 S HN 0.630 nan 8.310 nan 0.000 0.514 56 R N 1.401 121.874 120.500 -0.045 0.000 2.734 56 R HA 0.275 4.542 4.340 -0.121 0.000 0.266 56 R C -0.324 175.949 176.300 -0.044 0.000 1.044 56 R CA -0.440 55.644 56.100 -0.027 0.000 1.128 56 R CB 0.139 30.459 30.300 0.034 0.000 1.010 56 R HN 0.135 nan 8.270 nan 0.000 0.461 57 I N 2.695 123.210 120.570 -0.093 0.000 2.396 57 I HA 0.116 4.213 4.170 -0.121 0.000 0.289 57 I C 0.404 176.448 176.117 -0.120 0.000 1.056 57 I CA -0.188 61.045 61.300 -0.112 0.000 1.365 57 I CB 0.944 38.846 38.000 -0.163 0.000 1.407 57 I HN 0.627 nan 8.210 nan 0.000 0.509 58 K N 6.869 127.228 120.400 -0.068 0.000 2.248 58 K HA 0.443 4.691 4.320 -0.121 0.000 0.281 58 K C -0.432 176.111 176.600 -0.096 0.000 1.054 58 K CA -0.606 55.663 56.287 -0.031 0.000 0.903 58 K CB 1.196 33.732 32.500 0.061 0.000 1.077 58 K HN 0.421 nan 8.250 nan 0.000 0.474 59 L N 3.170 124.328 121.223 -0.109 0.000 2.456 59 L HA 0.057 4.325 4.340 -0.121 0.000 0.272 59 L C 0.943 177.811 176.870 -0.003 0.000 1.189 59 L CA -0.015 54.743 54.840 -0.137 0.000 0.846 59 L CB 0.190 42.183 42.059 -0.110 0.000 1.111 59 L HN 0.666 nan 8.230 nan 0.000 0.475 60 H N 1.110 120.190 119.070 0.017 0.000 2.749 60 H HA 0.029 4.513 4.556 -0.121 0.000 0.306 60 H C -0.171 175.174 175.328 0.029 0.000 1.091 60 H CA -0.456 55.609 56.048 0.028 0.000 1.180 60 H CB -0.057 29.735 29.762 0.049 0.000 1.349 60 H HN 0.521 nan 8.280 nan 0.000 0.570 61 Q N -0.057 119.816 119.800 0.122 0.000 2.293 61 Q HA 0.195 4.462 4.340 -0.121 0.000 0.261 61 Q C -0.115 175.922 176.000 0.062 0.000 0.960 61 Q CA -0.657 55.193 55.803 0.079 0.000 0.882 61 Q CB 1.745 30.517 28.738 0.057 0.000 1.275 61 Q HN 0.176 nan 8.270 nan 0.000 0.445 62 E N 1.864 122.096 120.200 0.052 0.000 2.418 62 E HA -0.151 4.126 4.350 -0.121 0.000 0.197 62 E C 0.234 176.854 176.600 0.034 0.000 1.026 62 E CA 1.044 57.469 56.400 0.040 0.000 0.862 62 E CB 0.223 29.943 29.700 0.033 0.000 0.799 62 E HN 0.687 nan 8.360 nan 0.000 0.518 63 D N 0.708 121.129 120.400 0.034 0.000 2.173 63 D HA -0.151 4.416 4.640 -0.121 0.000 0.205 63 D C 0.616 176.930 176.300 0.024 0.000 1.002 63 D CA 1.292 55.310 54.000 0.030 0.000 0.881 63 D CB -0.220 40.602 40.800 0.037 0.000 1.062 63 D HN 0.014 nan 8.370 nan 0.000 0.459 64 N N 0.116 118.824 118.700 0.013 0.000 2.571 64 N HA 0.059 4.726 4.740 -0.121 0.000 0.286 64 N C -1.333 174.167 175.510 -0.018 0.000 1.138 64 N CA -0.414 52.640 53.050 0.007 0.000 0.859 64 N CB 1.255 39.743 38.487 0.001 0.000 1.414 64 N HN -0.053 nan 8.380 nan 0.000 0.529 65 D N 1.761 122.173 120.400 0.020 0.000 2.328 65 D HA -0.044 4.524 4.640 -0.121 0.000 0.226 65 D C -0.052 176.239 176.300 -0.015 0.000 1.066 65 D CA 0.033 54.036 54.000 0.005 0.000 0.861 65 D CB -0.478 40.350 40.800 0.047 0.000 0.912 65 D HN 0.424 nan 8.370 nan 0.000 0.521 66 Y N 0.952 121.184 120.300 -0.114 0.000 2.316 66 Y HA 0.452 4.930 4.550 -0.121 0.000 0.331 66 Y C -0.508 175.301 175.900 -0.151 0.000 1.083 66 Y CA -0.878 57.158 58.100 -0.106 0.000 1.206 66 Y CB 0.567 38.983 38.460 -0.072 0.000 1.195 66 Y HN 0.003 nan 8.280 nan 0.000 0.497 67 I N 6.337 126.216 120.570 -1.152 0.000 2.692 67 I HA 0.260 4.358 4.170 -0.121 0.000 0.293 67 I C -1.274 174.209 176.117 -1.058 0.000 1.200 67 I CA -0.899 59.889 61.300 -0.853 0.000 1.036 67 I CB 1.591 39.352 38.000 -0.399 0.000 1.258 67 I HN 0.644 nan 8.210 nan 0.000 0.421 68 N N 6.531 124.867 118.700 -0.606 0.000 2.498 68 N HA 0.424 5.091 4.740 -0.121 0.000 0.277 68 N C -1.165 174.228 175.510 -0.195 0.000 1.208 68 N CA 0.285 53.174 53.050 -0.268 0.000 1.029 68 N CB 0.171 38.655 38.487 -0.006 0.000 1.403 68 N HN 0.666 nan 8.380 nan 0.000 0.500 69 A N 1.642 124.333 122.820 -0.215 0.000 2.547 69 A HA 0.650 4.897 4.320 -0.121 0.000 0.297 69 A C -0.960 176.554 177.584 -0.115 0.000 1.056 69 A CA -0.656 51.290 52.037 -0.151 0.000 0.688 69 A CB 1.225 20.110 19.000 -0.192 0.000 1.282 69 A HN 0.357 nan 8.150 nan 0.000 0.400 70 S N 0.531 116.190 115.700 -0.069 0.000 2.526 70 S HA 0.616 5.014 4.470 -0.121 0.000 0.293 70 S C -0.987 173.605 174.600 -0.012 0.000 1.092 70 S CA -0.498 57.683 58.200 -0.033 0.000 0.980 70 S CB 1.559 64.755 63.200 -0.006 0.000 1.048 70 S HN 1.005 nan 8.310 nan 0.000 0.483 71 L N 3.473 124.693 121.223 -0.006 0.000 2.261 71 L HA 0.544 4.811 4.340 -0.121 0.000 0.289 71 L C -1.382 175.443 176.870 -0.075 0.000 1.059 71 L CA -0.237 54.582 54.840 -0.036 0.000 0.816 71 L CB -0.049 41.981 42.059 -0.048 0.000 1.191 71 L HN 0.500 nan 8.230 nan 0.000 0.431 72 I N 5.678 126.180 120.570 -0.114 0.000 2.297 72 I HA 0.283 4.381 4.170 -0.121 0.000 0.291 72 I C 0.233 176.013 176.117 -0.562 0.000 1.033 72 I CA 0.073 61.169 61.300 -0.340 0.000 1.253 72 I CB 0.704 38.721 38.000 0.028 0.000 1.396 72 I HN 0.497 nan 8.210 nan 0.000 0.476 73 K N 7.187 126.911 120.400 -1.126 0.000 2.299 73 K HA 0.406 4.653 4.320 -0.121 0.000 0.268 73 K C -0.846 175.476 176.600 -0.463 0.000 1.075 73 K CA -0.643 55.282 56.287 -0.603 0.000 0.936 73 K CB 0.556 32.830 32.500 -0.376 0.000 1.228 73 K HN 0.389 nan 8.250 nan 0.000 0.454 74 M N 3.901 123.363 119.600 -0.230 0.000 2.497 74 M HA 0.054 4.462 4.480 -0.121 0.000 0.336 74 M C 1.014 177.289 176.300 -0.041 0.000 1.378 74 M CA 0.192 55.456 55.300 -0.060 0.000 1.375 74 M CB 0.302 32.920 32.600 0.029 0.000 1.337 74 M HN 0.680 nan 8.290 nan 0.000 0.461 75 E N 2.812 123.013 120.200 0.003 0.000 2.035 75 E HA -0.259 4.019 4.350 -0.121 0.000 0.204 75 E C 1.527 178.130 176.600 0.006 0.000 1.025 75 E CA 2.169 58.575 56.400 0.011 0.000 0.835 75 E CB 0.187 29.919 29.700 0.053 0.000 0.764 75 E HN 0.757 nan 8.360 nan 0.000 0.457 76 E N -0.532 119.683 120.200 0.025 0.000 2.077 76 E HA -0.186 4.091 4.350 -0.121 0.000 0.193 76 E C 1.871 178.476 176.600 0.007 0.000 0.989 76 E CA 0.931 57.343 56.400 0.018 0.000 0.800 76 E CB -0.153 29.565 29.700 0.030 0.000 0.746 76 E HN 0.356 nan 8.360 nan 0.000 0.452 77 A N 0.222 123.047 122.820 0.009 0.000 2.119 77 A HA -0.102 4.146 4.320 -0.121 0.000 0.217 77 A C 0.891 178.455 177.584 -0.033 0.000 1.153 77 A CA 0.705 52.741 52.037 -0.002 0.000 0.692 77 A CB 0.058 19.068 19.000 0.017 0.000 0.799 77 A HN 0.364 nan 8.150 nan 0.000 0.458 78 Q N -1.880 117.890 119.800 -0.049 0.000 2.470 78 Q HA -0.179 4.088 4.340 -0.121 0.000 0.290 78 Q C -0.157 175.768 176.000 -0.125 0.000 1.353 78 Q CA 1.401 57.160 55.803 -0.073 0.000 0.787 78 Q CB -1.303 27.402 28.738 -0.054 0.000 1.158 78 Q HN 0.847 nan 8.270 nan 0.000 0.426 79 R N -0.940 119.450 120.500 -0.184 0.000 2.643 79 R HA 0.620 4.887 4.340 -0.121 0.000 0.269 79 R C -1.397 174.619 176.300 -0.473 0.000 1.037 79 R CA -0.224 55.672 56.100 -0.340 0.000 0.894 79 R CB 1.678 31.758 30.300 -0.367 0.000 1.238 79 R HN 0.023 nan 8.270 nan 0.000 0.459 80 S N 2.070 117.431 115.700 -0.565 0.000 2.513 80 S HA 0.698 5.096 4.470 -0.121 0.000 0.299 80 S C -1.700 172.522 174.600 -0.629 0.000 1.087 80 S CA -0.451 57.456 58.200 -0.489 0.000 1.012 80 S CB 0.829 63.867 63.200 -0.270 0.000 1.044 80 S HN 0.421 nan 8.310 nan 0.000 0.485 81 Y N 0.617 120.856 120.300 -0.101 0.000 2.553 81 Y HA 0.604 5.083 4.550 -0.119 0.000 0.347 81 Y C -0.340 175.516 175.900 -0.074 0.000 1.019 81 Y CA -0.984 57.082 58.100 -0.055 0.000 1.032 81 Y CB 0.990 39.448 38.460 -0.004 0.000 1.284 81 Y HN 0.430 nan 8.280 nan 0.000 0.466 82 I N 3.646 124.277 120.570 0.102 0.000 2.355 82 I HA 0.316 4.414 4.170 -0.121 0.000 0.288 82 I C -1.031 175.104 176.117 0.029 0.000 0.999 82 I CA -0.407 60.898 61.300 0.008 0.000 1.163 82 I CB 0.782 38.736 38.000 -0.076 0.000 1.316 82 I HN 0.335 nan 8.210 nan 0.000 0.454 83 L N 5.862 127.099 121.223 0.024 0.000 2.307 83 L HA 0.604 4.871 4.340 -0.121 0.000 0.284 83 L C -0.056 176.812 176.870 -0.003 0.000 1.023 83 L CA -0.222 54.631 54.840 0.021 0.000 0.810 83 L CB 1.795 43.869 42.059 0.025 0.000 1.231 83 L HN 0.517 nan 8.230 nan 0.000 0.423 84 T N 1.439 116.006 114.554 0.022 0.000 2.843 84 T HA 0.326 4.603 4.350 -0.121 0.000 0.302 84 T C -0.909 173.818 174.700 0.045 0.000 1.232 84 T CA -0.613 61.489 62.100 0.004 0.000 1.009 84 T CB 1.929 70.777 68.868 -0.033 0.000 1.254 84 T HN 0.683 nan 8.240 nan 0.000 0.504 85 Q N 1.271 121.077 119.800 0.010 0.000 2.443 85 Q HA 0.549 4.816 4.340 -0.121 0.000 0.232 85 Q C 0.616 176.554 176.000 -0.103 0.000 1.026 85 Q CA -0.807 55.011 55.803 0.025 0.000 0.924 85 Q CB 0.085 28.840 28.738 0.028 0.000 1.256 85 Q HN 0.746 nan 8.270 nan 0.000 0.519 86 G N 1.715 110.468 108.800 -0.079 0.000 2.365 86 G HA2 0.278 4.165 3.960 -0.121 0.000 0.249 86 G HA3 0.278 4.165 3.960 -0.121 0.000 0.249 86 G C -2.354 172.322 174.900 -0.373 0.000 1.288 86 G CA -0.993 43.904 45.100 -0.338 0.000 0.887 86 G HN 0.451 nan 8.290 nan 0.000 0.524 87 P HA -0.002 nan 4.420 nan 0.000 0.264 87 P C 0.201 177.362 177.300 -0.232 0.000 1.179 87 P CA 0.199 63.020 63.100 -0.466 0.000 0.763 87 P CB 0.589 31.832 31.700 -0.762 0.000 0.806 88 L N 6.017 127.152 121.223 -0.147 0.000 2.454 88 L HA 0.299 4.566 4.340 -0.121 0.000 0.256 88 L C -0.909 175.925 176.870 -0.060 0.000 1.136 88 L CA -1.780 53.005 54.840 -0.092 0.000 0.804 88 L CB 0.465 42.482 42.059 -0.070 0.000 1.181 88 L HN 0.327 nan 8.230 nan 0.000 0.469 89 P HA -0.143 nan 4.420 nan 0.000 0.218 89 P C 0.394 177.691 177.300 -0.005 0.000 1.148 89 P CA 1.363 64.458 63.100 -0.009 0.000 0.822 89 P CB -0.133 31.560 31.700 -0.012 0.000 0.784 90 N N -0.829 117.860 118.700 -0.018 0.000 2.336 90 N HA -0.012 4.656 4.740 -0.121 0.000 0.189 90 N C 0.695 176.136 175.510 -0.115 0.000 1.113 90 N CA 0.777 53.809 53.050 -0.030 0.000 0.858 90 N CB -0.922 37.572 38.487 0.011 0.000 0.970 90 N HN 0.191 nan 8.380 nan 0.000 0.471 91 T N -4.349 110.140 114.554 -0.108 0.000 3.200 91 T HA 0.242 4.519 4.350 -0.121 0.000 0.284 91 T C 1.340 175.924 174.700 -0.193 0.000 1.009 91 T CA -0.347 61.663 62.100 -0.150 0.000 0.907 91 T CB -0.932 67.981 68.868 0.075 0.000 1.120 91 T HN 0.099 nan 8.240 nan 0.000 0.534 92 C N 1.341 120.551 119.300 -0.150 0.000 2.457 92 C HA 0.227 4.615 4.460 -0.121 0.000 0.278 92 C C 3.043 177.827 174.990 -0.343 0.000 1.309 92 C CA 0.829 59.764 59.018 -0.138 0.000 1.735 92 C CB -1.245 26.613 27.740 0.196 0.000 1.992 92 C HN 0.771 nan 8.230 nan 0.000 0.493 93 G N -0.197 108.434 108.800 -0.283 0.000 2.402 93 G HA2 -0.194 3.693 3.960 -0.121 0.000 0.216 93 G HA3 -0.194 3.693 3.960 -0.121 0.000 0.216 93 G C 1.090 175.903 174.900 -0.145 0.000 1.162 93 G CA 0.898 45.830 45.100 -0.280 0.000 0.777 93 G HN 0.729 nan 8.290 nan 0.000 0.539 94 H N -0.985 118.055 119.070 -0.050 0.000 2.319 94 H HA -0.085 4.398 4.556 -0.121 0.000 0.299 94 H C 2.217 177.475 175.328 -0.117 0.000 1.092 94 H CA 1.230 57.238 56.048 -0.066 0.000 1.302 94 H CB -0.225 29.495 29.762 -0.069 0.000 1.373 94 H HN 0.362 nan 8.280 nan 0.000 0.497 95 F N 0.625 120.432 119.950 -0.240 0.000 2.069 95 F HA -0.273 4.180 4.527 -0.122 0.000 0.298 95 F C 1.686 177.229 175.800 -0.428 0.000 1.113 95 F CA 1.539 59.269 58.000 -0.452 0.000 1.214 95 F CB -0.588 37.966 39.000 -0.742 0.000 0.978 95 F HN 0.122 nan 8.300 nan 0.000 0.474 96 W N 0.909 122.189 121.300 -0.033 0.000 2.374 96 W HA -0.127 4.461 4.660 -0.121 0.000 0.288 96 W C 2.584 179.080 176.519 -0.038 0.000 1.218 96 W CA 1.187 58.490 57.345 -0.071 0.000 1.245 96 W CB -0.509 28.849 29.460 -0.169 0.000 1.126 96 W HN 0.216 nan 8.180 nan 0.000 0.545 97 E N 0.783 121.057 120.200 0.123 0.000 2.106 97 E HA -0.276 4.001 4.350 -0.121 0.000 0.192 97 E C 2.127 178.758 176.600 0.052 0.000 0.984 97 E CA 1.516 57.986 56.400 0.118 0.000 0.806 97 E CB -0.365 29.385 29.700 0.083 0.000 0.750 97 E HN 0.336 nan 8.360 nan 0.000 0.458 98 M N 0.520 120.059 119.600 -0.102 0.000 2.086 98 M HA -0.163 4.245 4.480 -0.121 0.000 0.261 98 M C 2.113 178.301 176.300 -0.186 0.000 1.067 98 M CA 1.524 56.699 55.300 -0.208 0.000 1.116 98 M CB -0.081 32.327 32.600 -0.321 0.000 1.348 98 M HN 0.086 nan 8.290 nan 0.000 0.407 99 V N 0.384 120.155 119.914 -0.238 0.000 2.252 99 V HA -0.348 3.700 4.120 -0.121 0.000 0.249 99 V C 2.189 178.297 176.094 0.023 0.000 1.056 99 V CA 2.519 64.739 62.300 -0.133 0.000 1.022 99 V CB -1.188 30.638 31.823 0.004 0.000 0.641 99 V HN 0.789 nan 8.190 nan 0.000 0.445 100 W N 1.142 122.446 121.300 0.006 0.000 2.354 100 W HA -0.185 4.403 4.660 -0.121 0.000 0.315 100 W C 2.408 178.929 176.519 0.003 0.000 1.206 100 W CA 2.189 59.554 57.345 0.033 0.000 1.290 100 W CB -0.263 29.232 29.460 0.058 0.000 1.152 100 W HN 0.383 nan 8.180 nan 0.000 0.489 101 E N -0.316 120.004 120.200 0.200 0.000 2.204 101 E HA -0.219 4.059 4.350 -0.121 0.000 0.194 101 E C 1.885 178.460 176.600 -0.040 0.000 0.989 101 E CA 0.826 57.287 56.400 0.102 0.000 0.824 101 E CB -0.201 29.480 29.700 -0.031 0.000 0.756 101 E HN 0.165 nan 8.360 nan 0.000 0.477 102 Q N 0.243 119.983 119.800 -0.099 0.000 2.403 102 Q HA 0.071 4.338 4.340 -0.121 0.000 0.203 102 Q C 0.043 175.983 176.000 -0.099 0.000 0.932 102 Q CA 0.241 55.985 55.803 -0.099 0.000 0.945 102 Q CB 0.404 29.066 28.738 -0.128 0.000 1.045 102 Q HN 0.146 nan 8.270 nan 0.000 0.511 103 K N -0.167 120.141 120.400 -0.153 0.000 3.160 103 K HA -0.116 4.132 4.320 -0.121 0.000 0.280 103 K C -0.604 175.932 176.600 -0.106 0.000 1.154 103 K CA 0.504 56.688 56.287 -0.171 0.000 0.822 103 K CB -1.743 30.691 32.500 -0.110 0.000 1.239 103 K HN 0.062 nan 8.250 nan 0.000 0.489 104 S N 0.151 115.787 115.700 -0.106 0.000 2.549 104 S HA 0.137 4.535 4.470 -0.121 0.000 0.283 104 S C 1.236 175.781 174.600 -0.091 0.000 1.320 104 S CA -0.332 57.823 58.200 -0.075 0.000 1.058 104 S CB 1.584 64.734 63.200 -0.083 0.000 0.882 104 S HN 0.377 nan 8.310 nan 0.000 0.498 105 R N 2.455 122.866 120.500 -0.149 0.000 2.175 105 R HA 0.242 4.510 4.340 -0.121 0.000 0.202 105 R C 0.742 177.004 176.300 -0.064 0.000 1.018 105 R CA 0.771 56.720 56.100 -0.250 0.000 1.029 105 R CB -0.218 29.607 30.300 -0.792 0.000 0.959 105 R HN 0.680 nan 8.270 nan 0.000 0.480 106 G N -0.475 108.336 108.800 0.018 0.000 2.481 106 G HA2 0.584 4.472 3.960 -0.121 0.000 0.315 106 G HA3 0.584 4.472 3.960 -0.121 0.000 0.315 106 G C -1.700 173.292 174.900 0.154 0.000 1.231 106 G CA -0.504 44.694 45.100 0.164 0.000 0.968 106 G HN 0.017 nan 8.290 nan 0.000 0.482 107 V N 1.106 121.154 119.914 0.222 0.000 2.531 107 V HA 0.483 4.530 4.120 -0.121 0.000 0.301 107 V C -0.527 175.647 176.094 0.134 0.000 1.034 107 V CA -0.659 61.776 62.300 0.224 0.000 0.865 107 V CB 1.835 33.928 31.823 0.450 0.000 0.995 107 V HN 0.565 nan 8.190 nan 0.000 0.424 108 V N 6.040 125.959 119.914 0.008 0.000 2.378 108 V HA 0.495 4.542 4.120 -0.121 0.000 0.288 108 V C -0.142 175.785 176.094 -0.279 0.000 1.016 108 V CA -0.347 61.863 62.300 -0.151 0.000 0.840 108 V CB 1.576 33.103 31.823 -0.493 0.000 0.994 108 V HN 0.904 nan 8.190 nan 0.000 0.431 109 M N 5.512 124.908 119.600 -0.339 0.000 2.149 109 M HA 0.503 4.910 4.480 -0.121 0.000 0.342 109 M C -0.349 175.763 176.300 -0.313 0.000 1.068 109 M CA -0.393 54.544 55.300 -0.604 0.000 0.991 109 M CB 1.212 33.433 32.600 -0.631 0.000 1.596 109 M HN 0.584 nan 8.290 nan 0.000 0.439 110 L N 4.045 125.043 121.223 -0.375 0.000 2.667 110 L HA 0.276 4.543 4.340 -0.121 0.000 0.232 110 L C -0.011 176.792 176.870 -0.112 0.000 1.138 110 L CA -0.198 54.515 54.840 -0.211 0.000 0.921 110 L CB -0.545 41.324 42.059 -0.315 0.000 1.180 110 L HN 0.753 nan 8.230 nan 0.000 0.487 111 N N -1.020 117.647 118.700 -0.054 0.000 2.966 111 N HA 0.568 5.235 4.740 -0.121 0.000 0.314 111 N C -0.602 175.080 175.510 0.286 0.000 1.397 111 N CA -1.011 52.076 53.050 0.062 0.000 0.776 111 N CB 1.154 39.652 38.487 0.018 0.000 1.576 111 N HN -0.150 nan 8.380 nan 0.000 0.592 112 R N -0.391 120.252 120.500 0.238 0.000 2.711 112 R HA 0.403 4.670 4.340 -0.121 0.000 0.284 112 R C 0.420 176.859 176.300 0.231 0.000 0.968 112 R CA -0.978 55.301 56.100 0.299 0.000 0.924 112 R CB 1.947 32.350 30.300 0.172 0.000 1.162 112 R HN 0.362 nan 8.270 nan 0.000 0.465 113 V N 1.731 121.797 119.914 0.254 0.000 2.453 113 V HA -0.178 3.869 4.120 -0.121 0.000 0.252 113 V C 0.930 177.082 176.094 0.096 0.000 1.068 113 V CA 1.716 64.114 62.300 0.163 0.000 1.070 113 V CB -0.137 31.743 31.823 0.096 0.000 0.664 113 V HN 0.593 nan 8.190 nan 0.000 0.461 114 M N -0.159 119.490 119.600 0.082 0.000 2.311 114 M HA 0.487 4.894 4.480 -0.121 0.000 0.325 114 M C -0.731 175.593 176.300 0.040 0.000 1.061 114 M CA 0.091 55.420 55.300 0.050 0.000 0.957 114 M CB 1.795 34.415 32.600 0.034 0.000 1.646 114 M HN 0.211 nan 8.290 nan 0.000 0.434 115 E N 1.928 122.139 120.200 0.018 0.000 2.335 115 E HA 0.302 4.580 4.350 -0.121 0.000 0.280 115 E C -0.856 175.710 176.600 -0.058 0.000 0.918 115 E CA -0.647 55.737 56.400 -0.027 0.000 0.765 115 E CB 2.062 31.744 29.700 -0.031 0.000 1.218 115 E HN 0.558 nan 8.360 nan 0.000 0.425 116 K N 0.829 121.156 120.400 -0.122 0.000 3.088 116 K HA -0.284 3.963 4.320 -0.121 0.000 0.273 116 K C 0.666 177.286 176.600 0.033 0.000 1.111 116 K CA 0.708 56.946 56.287 -0.081 0.000 0.803 116 K CB -1.452 30.978 32.500 -0.118 0.000 1.226 116 K HN 1.047 nan 8.250 nan 0.000 0.485 117 G N -0.637 108.180 108.800 0.028 0.000 2.179 117 G HA2 -0.349 3.538 3.960 -0.121 0.000 0.260 117 G HA3 -0.349 3.538 3.960 -0.121 0.000 0.260 117 G C -0.027 174.893 174.900 0.034 0.000 0.977 117 G CA 0.502 45.625 45.100 0.039 0.000 0.641 117 G HN 0.711 nan 8.290 nan 0.000 0.533 118 S N -1.000 114.719 115.700 0.031 0.000 2.599 118 S HA 0.767 5.165 4.470 -0.121 0.000 0.294 118 S C 0.063 174.684 174.600 0.034 0.000 1.094 118 S CA -0.823 57.398 58.200 0.035 0.000 0.931 118 S CB 1.195 64.424 63.200 0.048 0.000 1.093 118 S HN 0.682 nan 8.310 nan 0.000 0.488 119 L N 3.928 125.168 121.223 0.029 0.000 2.361 119 L HA 0.393 4.661 4.340 -0.121 0.000 0.278 119 L C 0.872 177.765 176.870 0.039 0.000 1.113 119 L CA -0.308 54.548 54.840 0.027 0.000 0.849 119 L CB 0.477 42.541 42.059 0.007 0.000 1.155 119 L HN 0.598 nan 8.230 nan 0.000 0.452 120 K N 1.909 122.346 120.400 0.062 0.000 2.358 120 K HA 0.266 4.513 4.320 -0.121 0.000 0.200 120 K C -0.407 176.244 176.600 0.084 0.000 1.030 120 K CA 0.137 56.479 56.287 0.091 0.000 1.097 120 K CB 0.396 32.956 32.500 0.100 0.000 0.862 120 K HN 0.646 nan 8.250 nan 0.000 0.534 121 C N -0.633 118.707 119.300 0.066 0.000 3.136 121 C HA 0.631 5.018 4.460 -0.121 0.000 0.376 121 C C -0.868 174.161 174.990 0.065 0.000 1.114 121 C CA -0.898 58.159 59.018 0.064 0.000 1.110 121 C CB 0.430 28.282 27.740 0.187 0.000 1.452 121 C HN 0.415 nan 8.230 nan 0.000 0.542 122 A N 2.828 125.668 122.820 0.034 0.000 2.296 122 A HA 0.614 4.862 4.320 -0.121 0.000 0.264 122 A C 0.083 177.710 177.584 0.071 0.000 1.097 122 A CA 0.008 52.065 52.037 0.034 0.000 0.811 122 A CB 0.254 19.259 19.000 0.009 0.000 1.072 122 A HN 1.114 nan 8.150 nan 0.000 0.495 123 Q N 0.672 120.425 119.800 -0.079 0.000 2.664 123 Q HA 0.245 4.513 4.340 -0.121 0.000 0.223 123 Q C -0.257 175.620 176.000 -0.205 0.000 1.298 123 Q CA 0.278 55.867 55.803 -0.357 0.000 0.965 123 Q CB -0.656 27.846 28.738 -0.393 0.000 1.510 123 Q HN 0.693 nan 8.270 nan 0.000 0.567 124 Y N 0.749 121.029 120.300 -0.033 0.000 2.490 124 Y HA 0.310 4.787 4.550 -0.122 0.000 0.281 124 Y C -0.490 175.778 175.900 0.612 0.000 1.174 124 Y CA -1.133 57.114 58.100 0.245 0.000 1.295 124 Y CB -0.359 38.082 38.460 -0.032 0.000 1.062 124 Y HN 0.379 nan 8.280 nan 0.000 0.522 125 W N 0.432 121.684 121.300 -0.079 0.000 2.864 125 W HA 0.773 5.361 4.660 -0.120 0.000 0.343 125 W C -3.201 173.257 176.519 -0.102 0.000 1.109 125 W CA -3.344 53.960 57.345 -0.068 0.000 1.192 125 W CB 0.879 30.139 29.460 -0.333 0.000 1.426 125 W HN -0.346 nan 8.180 nan 0.000 0.529 126 P HA 0.076 nan 4.420 nan 0.000 0.276 126 P C 0.014 177.266 177.300 -0.080 0.000 1.253 126 P CA 0.240 63.272 63.100 -0.113 0.000 0.766 126 P CB 1.584 33.249 31.700 -0.058 0.000 0.845 127 Q N 1.496 121.180 119.800 -0.194 0.000 2.378 127 Q HA -0.001 4.266 4.340 -0.121 0.000 0.205 127 Q C 0.159 176.145 176.000 -0.022 0.000 0.954 127 Q CA 1.056 56.801 55.803 -0.097 0.000 0.901 127 Q CB 0.174 28.820 28.738 -0.154 0.000 0.981 127 Q HN 0.490 nan 8.270 nan 0.000 0.483 128 K N -0.440 119.936 120.400 -0.042 0.000 2.378 128 K HA 0.159 4.407 4.320 -0.121 0.000 0.252 128 K C -0.217 176.367 176.600 -0.026 0.000 0.931 128 K CA -0.362 55.908 56.287 -0.028 0.000 0.794 128 K CB 1.753 34.227 32.500 -0.043 0.000 1.181 128 K HN -0.176 nan 8.250 nan 0.000 0.425 129 E N 1.403 121.594 120.200 -0.015 0.000 2.097 129 E HA -0.243 4.035 4.350 -0.121 0.000 0.196 129 E C 0.824 177.406 176.600 -0.030 0.000 1.000 129 E CA 1.807 58.197 56.400 -0.017 0.000 0.804 129 E CB 0.085 29.777 29.700 -0.012 0.000 0.740 129 E HN 0.534 nan 8.360 nan 0.000 0.454 130 E N 0.413 120.593 120.200 -0.033 0.000 2.274 130 E HA -0.035 4.243 4.350 -0.121 0.000 0.194 130 E C 0.209 176.778 176.600 -0.051 0.000 0.996 130 E CA 0.751 57.128 56.400 -0.038 0.000 0.840 130 E CB 0.052 29.731 29.700 -0.035 0.000 0.772 130 E HN 0.004 nan 8.360 nan 0.000 0.491 131 K N 2.675 123.039 120.400 -0.060 0.000 2.385 131 K HA 0.070 4.317 4.320 -0.121 0.000 0.229 131 K C -0.335 176.208 176.600 -0.095 0.000 1.089 131 K CA -0.316 55.924 56.287 -0.079 0.000 1.060 131 K CB 0.518 32.968 32.500 -0.085 0.000 1.698 131 K HN 0.185 nan 8.250 nan 0.000 0.469 132 E N 3.043 123.186 120.200 -0.096 0.000 2.408 132 E HA 0.083 4.360 4.350 -0.121 0.000 0.259 132 E C -0.315 176.184 176.600 -0.168 0.000 1.110 132 E CA 0.027 56.359 56.400 -0.114 0.000 0.929 132 E CB 0.807 30.446 29.700 -0.102 0.000 0.971 132 E HN 0.257 nan 8.360 nan 0.000 0.438 133 M N 1.648 121.115 119.600 -0.222 0.000 2.436 133 M HA 0.485 4.893 4.480 -0.121 0.000 0.331 133 M C -0.334 175.673 176.300 -0.488 0.000 1.135 133 M CA -0.706 54.360 55.300 -0.391 0.000 0.987 133 M CB 1.582 33.878 32.600 -0.506 0.000 1.687 133 M HN 0.357 nan 8.290 nan 0.000 0.445 134 I N 2.382 122.636 120.570 -0.526 0.000 2.406 134 I HA 0.373 4.471 4.170 -0.121 0.000 0.290 134 I C -1.236 174.537 176.117 -0.573 0.000 0.999 134 I CA -0.415 60.645 61.300 -0.401 0.000 1.124 134 I CB 1.393 39.269 38.000 -0.206 0.000 1.289 134 I HN 0.536 nan 8.210 nan 0.000 0.441 135 F N 5.097 125.031 119.950 -0.027 0.000 2.335 135 F HA 0.265 4.720 4.527 -0.121 0.000 0.365 135 F C 1.306 177.097 175.800 -0.016 0.000 1.122 135 F CA -0.376 57.624 58.000 0.000 0.000 1.151 135 F CB 0.844 39.875 39.000 0.053 0.000 1.282 135 F HN 0.491 nan 8.300 nan 0.000 0.513 136 E N 1.836 122.075 120.200 0.065 0.000 2.046 136 E HA -0.189 4.089 4.350 -0.121 0.000 0.190 136 E C 2.042 178.679 176.600 0.063 0.000 0.982 136 E CA 1.629 58.048 56.400 0.033 0.000 0.800 136 E CB -0.031 29.667 29.700 -0.003 0.000 0.756 136 E HN 0.674 nan 8.360 nan 0.000 0.449 137 D N -0.756 119.693 120.400 0.081 0.000 2.149 137 D HA -0.195 4.372 4.640 -0.121 0.000 0.194 137 D C 1.276 177.632 176.300 0.094 0.000 1.001 137 D CA 1.858 55.907 54.000 0.081 0.000 0.849 137 D CB -0.512 40.332 40.800 0.074 0.000 0.939 137 D HN 0.156 nan 8.370 nan 0.000 0.449 138 T N -0.657 113.967 114.554 0.116 0.000 3.022 138 T HA 0.031 4.308 4.350 -0.121 0.000 0.250 138 T C 0.286 175.015 174.700 0.049 0.000 1.060 138 T CA 0.155 62.312 62.100 0.095 0.000 1.013 138 T CB -0.214 68.719 68.868 0.108 0.000 0.982 138 T HN 0.164 nan 8.240 nan 0.000 0.508 139 N N 1.102 119.838 118.700 0.060 0.000 2.746 139 N HA -0.130 4.538 4.740 -0.121 0.000 0.250 139 N C -1.181 174.310 175.510 -0.031 0.000 1.055 139 N CA 0.281 53.335 53.050 0.006 0.000 0.699 139 N CB -1.812 36.660 38.487 -0.026 0.000 0.919 139 N HN 0.434 nan 8.380 nan 0.000 0.548 140 L N -0.333 120.927 121.223 0.061 0.000 2.354 140 L HA 0.530 4.798 4.340 -0.121 0.000 0.269 140 L C 0.466 177.394 176.870 0.097 0.000 1.005 140 L CA -0.772 54.090 54.840 0.037 0.000 0.819 140 L CB 2.016 44.131 42.059 0.095 0.000 1.311 140 L HN 0.005 nan 8.230 nan 0.000 0.423 141 K N 2.273 122.672 120.400 -0.001 0.000 2.221 141 K HA 0.661 4.909 4.320 -0.121 0.000 0.258 141 K C -1.776 174.794 176.600 -0.051 0.000 0.944 141 K CA -0.769 55.492 56.287 -0.044 0.000 0.823 141 K CB 2.005 34.465 32.500 -0.066 0.000 1.113 141 K HN 0.344 nan 8.250 nan 0.000 0.431 142 L N 2.694 123.859 121.223 -0.096 0.000 2.406 142 L HA 0.463 4.730 4.340 -0.121 0.000 0.272 142 L C -1.427 175.365 176.870 -0.130 0.000 0.980 142 L CA 0.064 54.809 54.840 -0.158 0.000 0.831 142 L CB 2.080 44.008 42.059 -0.218 0.000 1.253 142 L HN 0.565 nan 8.230 nan 0.000 0.406 143 T N 5.284 119.774 114.554 -0.108 0.000 2.881 143 T HA 0.449 4.727 4.350 -0.121 0.000 0.290 143 T C -0.914 173.758 174.700 -0.047 0.000 1.000 143 T CA -0.399 61.659 62.100 -0.069 0.000 0.978 143 T CB 1.545 70.383 68.868 -0.051 0.000 0.997 143 T HN 0.527 nan 8.240 nan 0.000 0.443 144 L N 4.835 126.045 121.223 -0.021 0.000 2.361 144 L HA 0.306 4.574 4.340 -0.121 0.000 0.278 144 L C 0.532 177.401 176.870 -0.002 0.000 1.113 144 L CA 0.058 54.903 54.840 0.009 0.000 0.849 144 L CB -0.117 41.970 42.059 0.046 0.000 1.155 144 L HN 0.588 nan 8.230 nan 0.000 0.452 145 I N 2.396 122.964 120.570 -0.004 0.000 2.628 145 I HA 0.169 4.267 4.170 -0.121 0.000 0.255 145 I C 0.863 176.980 176.117 -0.001 0.000 1.119 145 I CA 1.047 62.345 61.300 -0.005 0.000 1.448 145 I CB -0.949 37.047 38.000 -0.006 0.000 1.133 145 I HN 0.799 nan 8.210 nan 0.000 0.438 146 S N 0.528 116.229 115.700 0.000 0.000 2.615 146 S HA 0.591 4.988 4.470 -0.121 0.000 0.268 146 S C -1.092 173.509 174.600 0.002 0.000 1.146 146 S CA -0.890 57.310 58.200 0.001 0.000 0.818 146 S CB 2.431 65.629 63.200 -0.003 0.000 1.111 146 S HN 0.288 nan 8.310 nan 0.000 0.465 147 E N 0.004 120.205 120.200 0.002 0.000 2.383 147 E HA 0.646 4.923 4.350 -0.121 0.000 0.275 147 E C -2.054 174.534 176.600 -0.021 0.000 0.918 147 E CA -0.802 55.597 56.400 -0.002 0.000 0.764 147 E CB 1.994 31.710 29.700 0.028 0.000 1.252 147 E HN 0.473 nan 8.360 nan 0.000 0.449 148 D N 2.305 122.679 120.400 -0.042 0.000 2.375 148 D HA 0.289 4.856 4.640 -0.121 0.000 0.259 148 D C -1.134 175.083 176.300 -0.138 0.000 1.235 148 D CA -0.436 53.521 54.000 -0.072 0.000 0.924 148 D CB 0.622 41.389 40.800 -0.056 0.000 1.143 148 D HN 0.483 nan 8.370 nan 0.000 0.529 149 I N 3.979 124.475 120.570 -0.123 0.000 2.421 149 I HA 0.119 4.216 4.170 -0.121 0.000 0.291 149 I C 1.001 176.982 176.117 -0.227 0.000 1.089 149 I CA -0.008 61.194 61.300 -0.163 0.000 1.354 149 I CB 0.338 38.279 38.000 -0.098 0.000 1.413 149 I HN 0.065 nan 8.210 nan 0.000 0.513 150 K N 3.545 123.712 120.400 -0.388 0.000 2.393 150 K HA 0.441 4.688 4.320 -0.121 0.000 0.241 150 K C 0.978 177.386 176.600 -0.321 0.000 1.055 150 K CA -0.609 55.429 56.287 -0.415 0.000 0.951 150 K CB 1.417 33.486 32.500 -0.718 0.000 1.285 150 K HN 0.368 nan 8.250 nan 0.000 0.500 151 S N 0.213 115.795 115.700 -0.197 0.000 2.402 151 S HA -0.136 4.262 4.470 -0.121 0.000 0.229 151 S C 1.564 176.143 174.600 -0.036 0.000 1.021 151 S CA 1.379 59.538 58.200 -0.070 0.000 0.974 151 S CB -0.239 62.989 63.200 0.046 0.000 0.800 151 S HN 0.640 nan 8.310 nan 0.000 0.484 152 Y N -0.084 120.191 120.300 -0.042 0.000 2.481 152 Y HA 0.565 5.050 4.550 -0.108 0.000 0.247 152 Y C 0.109 175.977 175.900 -0.054 0.000 1.151 152 Y CA -1.527 56.518 58.100 -0.092 0.000 1.238 152 Y CB -0.263 38.200 38.460 0.006 0.000 1.179 152 Y HN 0.293 nan 8.280 nan 0.000 0.524 153 Y N -2.143 117.922 120.300 -0.392 0.000 2.656 153 Y HA 0.800 5.278 4.550 -0.121 0.000 0.334 153 Y C -1.383 174.450 175.900 -0.112 0.000 1.179 153 Y CA -2.188 55.806 58.100 -0.177 0.000 1.050 153 Y CB 1.124 39.692 38.460 0.180 0.000 1.308 153 Y HN -0.160 nan 8.280 nan 0.000 0.456 154 T N 2.214 116.792 114.554 0.041 0.000 2.848 154 T HA 0.603 4.881 4.350 -0.121 0.000 0.285 154 T C -1.424 173.349 174.700 0.121 0.000 0.995 154 T CA -0.675 61.401 62.100 -0.041 0.000 0.970 154 T CB 1.575 70.432 68.868 -0.019 0.000 0.976 154 T HN 0.615 nan 8.240 nan 0.000 0.441 155 V N 4.714 124.643 119.914 0.026 0.000 2.370 155 V HA 0.527 4.574 4.120 -0.121 0.000 0.283 155 V C 0.109 176.147 176.094 -0.094 0.000 1.023 155 V CA -0.834 61.431 62.300 -0.059 0.000 0.857 155 V CB 1.243 33.039 31.823 -0.044 0.000 0.985 155 V HN 0.705 nan 8.190 nan 0.000 0.443 156 R N 3.368 123.795 120.500 -0.123 0.000 2.589 156 R HA 0.548 4.816 4.340 -0.121 0.000 0.293 156 R C -0.643 175.605 176.300 -0.088 0.000 0.963 156 R CA -0.733 55.333 56.100 -0.058 0.000 0.905 156 R CB 2.317 32.606 30.300 -0.017 0.000 1.144 156 R HN 0.729 nan 8.270 nan 0.000 0.459 157 Q N 3.897 123.667 119.800 -0.051 0.000 2.431 157 Q HA 0.327 4.595 4.340 -0.121 0.000 0.249 157 Q C -1.195 174.792 176.000 -0.022 0.000 1.025 157 Q CA -0.347 55.432 55.803 -0.040 0.000 0.835 157 Q CB 0.681 29.403 28.738 -0.028 0.000 1.207 157 Q HN 0.501 nan 8.270 nan 0.000 0.490 158 L N 2.577 123.788 121.223 -0.020 0.000 2.344 158 L HA 0.556 4.823 4.340 -0.121 0.000 0.272 158 L C -0.219 176.636 176.870 -0.026 0.000 1.035 158 L CA -0.737 54.083 54.840 -0.033 0.000 0.807 158 L CB 1.787 43.812 42.059 -0.056 0.000 1.237 158 L HN 0.639 nan 8.230 nan 0.000 0.442 159 E N 2.416 122.592 120.200 -0.040 0.000 2.182 159 E HA 0.364 4.641 4.350 -0.121 0.000 0.258 159 E C -1.691 174.896 176.600 -0.021 0.000 0.879 159 E CA -0.805 55.590 56.400 -0.008 0.000 0.754 159 E CB 1.757 31.458 29.700 0.001 0.000 1.162 159 E HN 0.325 nan 8.360 nan 0.000 0.419 160 L N 4.311 125.564 121.223 0.050 0.000 2.282 160 L HA 0.419 4.686 4.340 -0.121 0.000 0.288 160 L C -0.813 176.194 176.870 0.228 0.000 1.033 160 L CA -0.149 54.753 54.840 0.103 0.000 0.807 160 L CB 1.432 43.638 42.059 0.245 0.000 1.209 160 L HN 0.636 nan 8.230 nan 0.000 0.423 161 E N 3.577 123.810 120.200 0.056 0.000 2.176 161 E HA 0.233 4.511 4.350 -0.121 0.000 0.267 161 E C -0.963 175.472 176.600 -0.275 0.000 0.893 161 E CA -0.745 55.641 56.400 -0.023 0.000 0.761 161 E CB 0.997 30.683 29.700 -0.024 0.000 1.133 161 E HN 0.599 nan 8.360 nan 0.000 0.409 162 N N 5.399 123.739 118.700 -0.600 0.000 2.402 162 N HA 0.052 4.720 4.740 -0.121 0.000 0.252 162 N C 0.590 175.906 175.510 -0.322 0.000 1.118 162 N CA 0.111 52.699 53.050 -0.771 0.000 0.945 162 N CB 0.568 38.300 38.487 -1.257 0.000 1.147 162 N HN 0.683 nan 8.380 nan 0.000 0.495 163 L N 2.171 123.265 121.223 -0.215 0.000 2.131 163 L HA -0.150 4.117 4.340 -0.121 0.000 0.210 163 L C 1.868 178.681 176.870 -0.095 0.000 1.092 163 L CA 1.062 55.831 54.840 -0.117 0.000 0.759 163 L CB -0.476 41.532 42.059 -0.085 0.000 0.903 163 L HN 0.513 nan 8.230 nan 0.000 0.435 164 T N -1.254 113.231 114.554 -0.116 0.000 2.708 164 T HA -0.169 4.108 4.350 -0.121 0.000 0.266 164 T C 1.729 176.396 174.700 -0.055 0.000 1.037 164 T CA 2.039 64.093 62.100 -0.077 0.000 1.146 164 T CB -0.328 68.492 68.868 -0.082 0.000 0.865 164 T HN 0.518 nan 8.240 nan 0.000 0.435 165 T N -0.817 113.697 114.554 -0.067 0.000 3.086 165 T HA 0.227 4.505 4.350 -0.121 0.000 0.250 165 T C 0.560 175.267 174.700 0.012 0.000 1.074 165 T CA -0.115 61.982 62.100 -0.005 0.000 0.988 165 T CB -0.273 68.624 68.868 0.048 0.000 0.988 165 T HN 0.418 nan 8.240 nan 0.000 0.530 166 Q N 0.701 120.494 119.800 -0.012 0.000 2.457 166 Q HA -0.202 4.066 4.340 -0.121 0.000 0.283 166 Q C -0.183 175.849 176.000 0.053 0.000 1.234 166 Q CA 1.084 56.892 55.803 0.009 0.000 0.877 166 Q CB -1.585 27.161 28.738 0.014 0.000 1.250 166 Q HN 0.891 nan 8.270 nan 0.000 0.481 167 E N 0.633 120.885 120.200 0.087 0.000 2.212 167 E HA 0.560 4.837 4.350 -0.121 0.000 0.268 167 E C -0.541 176.245 176.600 0.310 0.000 0.902 167 E CA -0.131 56.395 56.400 0.210 0.000 0.779 167 E CB 1.476 31.356 29.700 0.300 0.000 1.172 167 E HN 0.197 nan 8.360 nan 0.000 0.409 168 T N 1.590 116.312 114.554 0.280 0.000 2.893 168 T HA 0.658 4.936 4.350 -0.121 0.000 0.291 168 T C -0.300 174.534 174.700 0.222 0.000 1.028 168 T CA -0.939 61.325 62.100 0.274 0.000 0.995 168 T CB 1.724 70.673 68.868 0.134 0.000 1.051 168 T HN 0.474 nan 8.240 nan 0.000 0.470 169 R N 0.401 121.031 120.500 0.217 0.000 2.795 169 R HA 0.509 4.777 4.340 -0.121 0.000 0.275 169 R C -1.003 175.334 176.300 0.062 0.000 0.981 169 R CA -0.873 55.266 56.100 0.065 0.000 0.917 169 R CB 2.305 32.549 30.300 -0.094 0.000 1.202 169 R HN 0.860 nan 8.270 nan 0.000 0.469 170 E N 3.454 123.666 120.200 0.020 0.000 2.156 170 E HA 0.253 4.531 4.350 -0.121 0.000 0.279 170 E C -0.800 175.806 176.600 0.009 0.000 0.965 170 E CA -0.551 55.858 56.400 0.016 0.000 0.789 170 E CB 0.874 30.579 29.700 0.008 0.000 1.098 170 E HN 0.292 nan 8.360 nan 0.000 0.397 171 I N 5.793 126.383 120.570 0.034 0.000 2.378 171 I HA 0.263 4.360 4.170 -0.121 0.000 0.291 171 I C -0.071 176.074 176.117 0.046 0.000 0.992 171 I CA -0.800 60.547 61.300 0.078 0.000 1.154 171 I CB 1.200 39.328 38.000 0.213 0.000 1.315 171 I HN 0.598 nan 8.210 nan 0.000 0.448 172 L N 5.751 126.977 121.223 0.005 0.000 2.276 172 L HA 0.349 4.616 4.340 -0.121 0.000 0.286 172 L C 0.318 177.094 176.870 -0.157 0.000 1.061 172 L CA -0.358 54.388 54.840 -0.156 0.000 0.807 172 L CB 0.671 42.594 42.059 -0.227 0.000 1.177 172 L HN 0.519 nan 8.230 nan 0.000 0.429 173 H N 4.099 122.951 119.070 -0.363 0.000 2.541 173 H HA 0.328 4.813 4.556 -0.119 0.000 0.316 173 H C -1.407 173.676 175.328 -0.409 0.000 1.043 173 H CA -0.655 55.239 56.048 -0.258 0.000 1.232 173 H CB 0.933 30.554 29.762 -0.236 0.000 1.406 173 H HN 0.358 nan 8.280 nan 0.000 0.469 174 F N 4.291 124.106 119.950 -0.226 0.000 2.361 174 F HA 0.172 4.628 4.527 -0.119 0.000 0.364 174 F C 0.426 176.239 175.800 0.022 0.000 1.120 174 F CA -0.450 57.536 58.000 -0.023 0.000 1.102 174 F CB 0.653 39.544 39.000 -0.180 0.000 1.183 174 F HN 0.564 nan 8.300 nan 0.000 0.476 175 H N 3.930 123.087 119.070 0.145 0.000 2.725 175 H HA 0.183 4.666 4.556 -0.121 0.000 0.283 175 H C -1.208 174.156 175.328 0.061 0.000 1.110 175 H CA -0.963 55.065 56.048 -0.035 0.000 1.289 175 H CB 0.578 30.248 29.762 -0.153 0.000 1.400 175 H HN 0.653 nan 8.280 nan 0.000 0.493 176 Y N 5.110 125.291 120.300 -0.198 0.000 2.587 176 Y HA -0.010 4.466 4.550 -0.123 0.000 0.344 176 Y C 1.050 176.856 175.900 -0.157 0.000 1.061 176 Y CA 0.435 58.248 58.100 -0.480 0.000 1.370 176 Y CB 0.771 38.620 38.460 -1.020 0.000 1.163 176 Y HN 0.670 nan 8.280 nan 0.000 0.527 177 T N -1.426 112.862 114.554 -0.443 0.000 3.060 177 T HA -0.025 4.253 4.350 -0.121 0.000 0.249 177 T C 1.137 175.640 174.700 -0.328 0.000 1.079 177 T CA 0.685 62.529 62.100 -0.427 0.000 1.013 177 T CB -0.229 68.375 68.868 -0.441 0.000 0.975 177 T HN 0.667 nan 8.240 nan 0.000 0.518 178 T N -2.757 111.458 114.554 -0.565 0.000 3.092 178 T HA 0.175 4.452 4.350 -0.121 0.000 0.258 178 T C 0.307 174.888 174.700 -0.199 0.000 1.031 178 T CA -0.852 61.021 62.100 -0.379 0.000 0.925 178 T CB -0.355 68.293 68.868 -0.366 0.000 1.036 178 T HN 0.468 nan 8.240 nan 0.000 0.544 179 W N 4.933 126.129 121.300 -0.173 0.000 2.322 179 W HA 0.204 4.799 4.660 -0.108 0.000 0.328 179 W C -2.369 174.119 176.519 -0.052 0.000 1.395 179 W CA -1.907 55.489 57.345 0.084 0.000 1.267 179 W CB 0.603 30.164 29.460 0.168 0.000 1.259 179 W HN 0.144 nan 8.180 nan 0.000 0.560 180 P HA -0.049 nan 4.420 nan 0.000 0.270 180 P C 0.339 177.658 177.300 0.031 0.000 1.223 180 P CA 0.257 63.318 63.100 -0.064 0.000 0.785 180 P CB 0.996 32.599 31.700 -0.162 0.000 0.923 181 D N -0.370 119.980 120.400 -0.084 0.000 2.178 181 D HA -0.014 4.554 4.640 -0.121 0.000 0.201 181 D C 0.148 176.069 176.300 -0.632 0.000 0.980 181 D CA 1.538 55.321 54.000 -0.361 0.000 0.842 181 D CB -0.204 40.287 40.800 -0.515 0.000 0.948 181 D HN 0.311 nan 8.370 nan 0.000 0.472 182 F N -1.276 118.700 119.950 0.044 0.000 2.576 182 F HA 0.542 4.995 4.527 -0.125 0.000 0.313 182 F C 1.119 176.910 175.800 -0.017 0.000 1.078 182 F CA -0.562 57.454 58.000 0.026 0.000 0.921 182 F CB 1.857 40.861 39.000 0.007 0.000 1.232 182 F HN 0.035 nan 8.300 nan 0.000 0.459 183 G N 0.558 109.453 108.800 0.159 0.000 2.752 183 G HA2 0.085 3.973 3.960 -0.121 0.000 0.234 183 G HA3 0.085 3.973 3.960 -0.121 0.000 0.234 183 G C -1.000 173.821 174.900 -0.132 0.000 1.367 183 G CA -0.528 44.578 45.100 0.010 0.000 0.879 183 G HN 1.417 nan 8.290 nan 0.000 0.563 184 V N -3.233 116.482 119.914 -0.331 0.000 3.177 184 V HA 0.879 4.926 4.120 -0.121 0.000 0.319 184 V C -2.242 173.318 176.094 -0.889 0.000 1.125 184 V CA -2.002 59.786 62.300 -0.853 0.000 1.029 184 V CB 1.538 32.869 31.823 -0.819 0.000 1.119 184 V HN 0.809 nan 8.190 nan 0.000 0.452 185 P HA 0.147 nan 4.420 nan 0.000 0.265 185 P C 0.496 177.633 177.300 -0.272 0.000 1.193 185 P CA 0.187 62.874 63.100 -0.688 0.000 0.765 185 P CB 0.342 31.637 31.700 -0.675 0.000 0.823 186 E N 0.764 120.895 120.200 -0.115 0.000 2.204 186 E HA -0.092 4.186 4.350 -0.121 0.000 0.195 186 E C 0.472 177.120 176.600 0.081 0.000 0.990 186 E CA 0.565 56.961 56.400 -0.007 0.000 0.821 186 E CB 0.016 29.712 29.700 -0.007 0.000 0.750 186 E HN 0.277 nan 8.360 nan 0.000 0.477 187 S N 0.432 116.197 115.700 0.108 0.000 2.536 187 S HA 0.299 4.696 4.470 -0.121 0.000 0.298 187 S C -2.160 172.559 174.600 0.198 0.000 1.083 187 S CA -1.982 56.290 58.200 0.121 0.000 0.995 187 S CB 1.727 64.980 63.200 0.089 0.000 1.058 187 S HN -0.084 nan 8.310 nan 0.000 0.488 188 P HA 0.169 nan 4.420 nan 0.000 0.241 188 P C 1.215 178.501 177.300 -0.024 0.000 1.191 188 P CA 0.427 63.475 63.100 -0.088 0.000 0.771 188 P CB -0.118 31.336 31.700 -0.409 0.000 0.929 189 A N 0.960 123.750 122.820 -0.051 0.000 1.869 189 A HA -0.239 4.009 4.320 -0.121 0.000 0.218 189 A C 2.547 179.888 177.584 -0.404 0.000 1.203 189 A CA 2.620 54.505 52.037 -0.253 0.000 0.638 189 A CB -1.653 17.339 19.000 -0.014 0.000 0.831 189 A HN 0.216 nan 8.150 nan 0.000 0.450 190 S N -1.732 113.816 115.700 -0.254 0.000 2.368 190 S HA -0.092 4.306 4.470 -0.121 0.000 0.224 190 S C 1.654 176.210 174.600 -0.072 0.000 1.029 190 S CA 1.342 59.228 58.200 -0.523 0.000 0.988 190 S CB -0.496 62.465 63.200 -0.398 0.000 0.838 190 S HN 0.580 nan 8.310 nan 0.000 0.462 191 F N 2.232 122.147 119.950 -0.059 0.000 2.095 191 F HA -0.113 4.344 4.527 -0.116 0.000 0.298 191 F C 1.815 177.571 175.800 -0.073 0.000 1.104 191 F CA 1.394 59.332 58.000 -0.103 0.000 1.232 191 F CB -0.367 38.660 39.000 0.045 0.000 0.987 191 F HN 0.103 nan 8.300 nan 0.000 0.475 192 L N 0.145 121.283 121.223 -0.142 0.000 2.083 192 L HA -0.257 4.011 4.340 -0.121 0.000 0.209 192 L C 2.430 179.015 176.870 -0.476 0.000 1.083 192 L CA 1.468 56.058 54.840 -0.416 0.000 0.752 192 L CB -0.837 40.884 42.059 -0.563 0.000 0.899 192 L HN 0.281 nan 8.230 nan 0.000 0.433 193 N N -0.007 118.390 118.700 -0.504 0.000 2.216 193 N HA -0.204 4.464 4.740 -0.121 0.000 0.183 193 N C 1.912 177.471 175.510 0.081 0.000 1.017 193 N CA 1.064 54.051 53.050 -0.105 0.000 0.861 193 N CB 0.056 38.574 38.487 0.053 0.000 0.986 193 N HN 0.258 nan 8.380 nan 0.000 0.428 194 F N 1.693 121.614 119.950 -0.048 0.000 2.102 194 F HA -0.143 4.309 4.527 -0.125 0.000 0.298 194 F C 2.189 177.751 175.800 -0.397 0.000 1.105 194 F CA 0.774 58.596 58.000 -0.295 0.000 1.239 194 F CB -0.611 38.368 39.000 -0.034 0.000 0.991 194 F HN -0.010 nan 8.300 nan 0.000 0.474 195 L N -0.021 120.910 121.223 -0.486 0.000 2.043 195 L HA -0.216 4.051 4.340 -0.121 0.000 0.212 195 L C 2.018 178.442 176.870 -0.745 0.000 1.075 195 L CA 2.000 56.397 54.840 -0.738 0.000 0.752 195 L CB -1.319 40.144 42.059 -0.993 0.000 0.891 195 L HN 0.163 nan 8.230 nan 0.000 0.432 196 F N -0.291 119.485 119.950 -0.289 0.000 2.234 196 F HA -0.102 4.347 4.527 -0.130 0.000 0.299 196 F C 2.448 178.138 175.800 -0.184 0.000 1.087 196 F CA 1.067 58.973 58.000 -0.156 0.000 1.340 196 F CB -0.638 38.377 39.000 0.025 0.000 1.031 196 F HN 0.001 nan 8.300 nan 0.000 0.500 197 K N 0.459 120.783 120.400 -0.126 0.000 2.097 197 K HA -0.091 4.157 4.320 -0.121 0.000 0.206 197 K C 2.205 178.547 176.600 -0.429 0.000 1.049 197 K CA 0.932 57.129 56.287 -0.150 0.000 0.933 197 K CB -0.674 31.759 32.500 -0.113 0.000 0.717 197 K HN 0.141 nan 8.250 nan 0.000 0.442 198 V N 1.355 120.743 119.914 -0.877 0.000 2.255 198 V HA -0.259 3.789 4.120 -0.121 0.000 0.247 198 V C 2.469 178.230 176.094 -0.555 0.000 1.051 198 V CA 1.731 63.279 62.300 -1.253 0.000 1.018 198 V CB -0.439 30.746 31.823 -1.063 0.000 0.641 198 V HN 0.320 nan 8.190 nan 0.000 0.445 199 R N -0.256 120.031 120.500 -0.355 0.000 2.091 199 R HA -0.225 4.042 4.340 -0.121 0.000 0.238 199 R C 2.397 178.664 176.300 -0.055 0.000 1.136 199 R CA 1.847 57.851 56.100 -0.161 0.000 0.959 199 R CB -0.387 29.866 30.300 -0.077 0.000 0.856 199 R HN 0.637 nan 8.270 nan 0.000 0.437 200 E N 0.785 120.969 120.200 -0.027 0.000 2.106 200 E HA -0.153 4.124 4.350 -0.121 0.000 0.192 200 E C 1.796 178.427 176.600 0.051 0.000 0.984 200 E CA 1.452 57.876 56.400 0.040 0.000 0.806 200 E CB 0.083 29.826 29.700 0.072 0.000 0.750 200 E HN 0.320 nan 8.360 nan 0.000 0.458 201 S N -0.896 114.830 115.700 0.044 0.000 2.469 201 S HA -0.017 4.380 4.470 -0.121 0.000 0.238 201 S C 1.646 176.311 174.600 0.109 0.000 0.998 201 S CA 0.978 59.256 58.200 0.130 0.000 0.957 201 S CB -0.108 63.277 63.200 0.309 0.000 0.764 201 S HN 0.506 nan 8.310 nan 0.000 0.514 202 G N 0.232 109.077 108.800 0.076 0.000 2.179 202 G HA2 -0.303 3.585 3.960 -0.121 0.000 0.260 202 G HA3 -0.303 3.585 3.960 -0.121 0.000 0.260 202 G C 0.926 175.920 174.900 0.156 0.000 0.977 202 G CA 0.502 45.673 45.100 0.119 0.000 0.641 202 G HN 0.574 nan 8.290 nan 0.000 0.533 203 S N -0.375 115.365 115.700 0.067 0.000 2.419 203 S HA 0.060 4.457 4.470 -0.121 0.000 0.233 203 S C 2.056 176.689 174.600 0.056 0.000 1.016 203 S CA 1.297 59.517 58.200 0.033 0.000 0.974 203 S CB -0.119 63.125 63.200 0.073 0.000 0.786 203 S HN 0.510 nan 8.310 nan 0.000 0.492 204 L N 1.266 122.504 121.223 0.026 0.000 2.592 204 L HA 0.193 4.460 4.340 -0.121 0.000 0.227 204 L C 1.104 177.968 176.870 -0.010 0.000 1.127 204 L CA -0.267 54.569 54.840 -0.006 0.000 0.884 204 L CB -0.110 41.925 42.059 -0.040 0.000 1.065 204 L HN 0.162 nan 8.230 nan 0.000 0.457 205 S N 0.715 116.449 115.700 0.056 0.000 2.579 205 S HA 0.139 4.536 4.470 -0.121 0.000 0.275 205 S C -1.401 173.172 174.600 -0.045 0.000 1.345 205 S CA -1.006 57.191 58.200 -0.005 0.000 1.031 205 S CB 0.872 64.064 63.200 -0.014 0.000 0.892 205 S HN -0.040 nan 8.310 nan 0.000 0.529 206 P HA 0.055 nan 4.420 nan 0.000 0.233 206 P C 0.492 177.720 177.300 -0.120 0.000 1.167 206 P CA 0.739 63.782 63.100 -0.096 0.000 0.770 206 P CB -0.078 31.569 31.700 -0.089 0.000 0.837 207 E N -1.506 118.580 120.200 -0.189 0.000 2.338 207 E HA -0.118 4.159 4.350 -0.121 0.000 0.197 207 E C 0.320 176.706 176.600 -0.357 0.000 1.007 207 E CA 0.674 56.903 56.400 -0.287 0.000 0.849 207 E CB -0.383 29.073 29.700 -0.407 0.000 0.774 207 E HN 0.537 nan 8.360 nan 0.000 0.506 208 H N -1.142 117.893 119.070 -0.057 0.000 2.630 208 H HA 0.452 4.936 4.556 -0.121 0.000 0.343 208 H C 0.594 175.876 175.328 -0.077 0.000 1.232 208 H CA -0.744 55.266 56.048 -0.064 0.000 1.294 208 H CB 1.148 30.881 29.762 -0.049 0.000 1.746 208 H HN 0.060 nan 8.280 nan 0.000 0.593 209 G N 0.164 109.004 108.800 0.067 0.000 2.651 209 G HA2 0.240 4.127 3.960 -0.121 0.000 0.260 209 G HA3 0.240 4.127 3.960 -0.121 0.000 0.260 209 G C -2.406 172.480 174.900 -0.024 0.000 1.216 209 G CA -1.152 43.939 45.100 -0.016 0.000 0.913 209 G HN 0.349 nan 8.290 nan 0.000 0.535 210 P HA 0.114 nan 4.420 nan 0.000 0.268 210 P C 0.270 177.544 177.300 -0.043 0.000 1.205 210 P CA -0.422 62.629 63.100 -0.082 0.000 0.771 210 P CB 0.896 32.534 31.700 -0.102 0.000 0.858 211 V N 4.642 124.552 119.914 -0.007 0.000 2.763 211 V HA -0.006 4.042 4.120 -0.121 0.000 0.306 211 V C -0.105 176.012 176.094 0.039 0.000 1.059 211 V CA 0.133 62.458 62.300 0.042 0.000 1.138 211 V CB 0.615 32.506 31.823 0.113 0.000 0.940 211 V HN 0.172 nan 8.190 nan 0.000 0.489 212 V N 7.809 127.721 119.914 -0.003 0.000 2.348 212 V HA 0.302 4.349 4.120 -0.121 0.000 0.270 212 V C -0.017 176.088 176.094 0.019 0.000 1.037 212 V CA -0.276 61.997 62.300 -0.045 0.000 0.872 212 V CB 1.373 33.069 31.823 -0.211 0.000 1.002 212 V HN 0.668 nan 8.190 nan 0.000 0.464 213 V N 6.343 126.268 119.914 0.019 0.000 2.398 213 V HA 0.589 4.637 4.120 -0.121 0.000 0.286 213 V C -0.269 175.841 176.094 0.027 0.000 1.026 213 V CA -0.493 61.775 62.300 -0.054 0.000 0.868 213 V CB 1.337 33.112 31.823 -0.080 0.000 0.982 213 V HN 1.137 nan 8.190 nan 0.000 0.443 214 H N 2.582 121.606 119.070 -0.077 0.000 3.008 214 H HA 0.842 5.326 4.556 -0.119 0.000 0.354 214 H C -0.200 175.078 175.328 -0.082 0.000 1.252 214 H CA -0.279 55.733 56.048 -0.059 0.000 1.117 214 H CB 1.545 31.287 29.762 -0.033 0.000 1.857 214 H HN 0.730 nan 8.280 nan 0.000 0.547 215 C N -0.260 119.044 119.300 0.006 0.000 4.331 215 C HA 0.627 5.014 4.460 -0.121 0.000 0.199 215 C C 1.806 176.893 174.990 0.161 0.000 3.717 215 C CA 0.318 59.302 59.018 -0.056 0.000 1.767 215 C CB 0.882 28.513 27.740 -0.181 0.000 4.439 215 C HN 0.814 nan 8.230 nan 0.000 0.476 216 S N 0.263 116.024 115.700 0.101 0.000 2.384 216 S HA 0.259 4.656 4.470 -0.121 0.000 0.217 216 S C 1.879 176.663 174.600 0.305 0.000 1.041 216 S CA 1.307 59.628 58.200 0.201 0.000 0.948 216 S CB -0.651 62.677 63.200 0.213 0.000 0.872 216 S HN 1.090 nan 8.310 nan 0.000 0.512 217 A N -0.258 122.703 122.820 0.235 0.000 2.081 217 A HA 0.502 4.750 4.320 -0.121 0.000 0.214 217 A C 1.547 179.197 177.584 0.110 0.000 1.158 217 A CA 0.945 53.119 52.037 0.227 0.000 0.724 217 A CB -0.807 18.141 19.000 -0.087 0.000 0.826 217 A HN 1.400 nan 8.150 nan 0.000 0.463 218 G N -0.293 108.544 108.800 0.061 0.000 2.171 218 G HA2 -0.254 3.634 3.960 -0.121 0.000 0.238 218 G HA3 -0.254 3.634 3.960 -0.121 0.000 0.238 218 G C 0.588 175.490 174.900 0.002 0.000 1.039 218 G CA 0.747 45.869 45.100 0.035 0.000 0.759 218 G HN 1.323 nan 8.290 nan 0.000 0.501 219 I N -5.030 115.528 120.570 -0.020 0.000 4.738 219 I HA 0.444 4.542 4.170 -0.121 0.000 0.315 219 I C 1.888 177.992 176.117 -0.022 0.000 1.214 219 I CA 0.828 62.120 61.300 -0.013 0.000 1.337 219 I CB -0.352 37.643 38.000 -0.010 0.000 1.433 219 I HN 0.068 nan 8.210 nan 0.000 0.472 220 G N 2.028 110.790 108.800 -0.062 0.000 2.551 220 G HA2 -0.020 3.868 3.960 -0.121 0.000 0.214 220 G HA3 -0.020 3.868 3.960 -0.121 0.000 0.214 220 G C 1.632 176.450 174.900 -0.138 0.000 1.250 220 G CA 0.567 45.621 45.100 -0.077 0.000 0.825 220 G HN 0.241 nan 8.290 nan 0.000 0.549 221 R N 0.623 120.946 120.500 -0.294 0.000 2.092 221 R HA 0.040 4.307 4.340 -0.121 0.000 0.231 221 R C 2.912 179.098 176.300 -0.189 0.000 1.119 221 R CA 1.354 57.170 56.100 -0.473 0.000 0.970 221 R CB -0.320 29.423 30.300 -0.930 0.000 0.864 221 R HN 0.281 nan 8.270 nan 0.000 0.440 222 S N 0.293 115.915 115.700 -0.130 0.000 2.383 222 S HA -0.081 4.317 4.470 -0.121 0.000 0.227 222 S C 2.070 176.683 174.600 0.021 0.000 1.026 222 S CA 1.206 59.380 58.200 -0.045 0.000 0.981 222 S CB -0.360 62.809 63.200 -0.051 0.000 0.818 222 S HN 0.623 nan 8.310 nan 0.000 0.472 223 G N 1.532 110.334 108.800 0.003 0.000 2.418 223 G HA2 -0.185 3.702 3.960 -0.121 0.000 0.217 223 G HA3 -0.185 3.702 3.960 -0.121 0.000 0.217 223 G C 1.448 176.380 174.900 0.053 0.000 1.158 223 G CA 1.458 46.572 45.100 0.024 0.000 0.771 223 G HN 0.478 nan 8.290 nan 0.000 0.545 224 T N 0.839 115.442 114.554 0.082 0.000 2.652 224 T HA -0.148 4.129 4.350 -0.121 0.000 0.267 224 T C 1.917 176.804 174.700 0.313 0.000 1.039 224 T CA 1.227 63.415 62.100 0.147 0.000 1.153 224 T CB -0.346 68.585 68.868 0.105 0.000 0.863 224 T HN 0.226 nan 8.240 nan 0.000 0.428 225 F N 1.529 121.654 119.950 0.290 0.000 2.043 225 F HA -0.234 4.220 4.527 -0.121 0.000 0.297 225 F C 2.558 178.297 175.800 -0.101 0.000 1.121 225 F CA 1.151 59.270 58.000 0.198 0.000 1.199 225 F CB -0.839 38.152 39.000 -0.016 0.000 0.968 225 F HN 0.186 nan 8.300 nan 0.000 0.478 226 C N 0.004 119.204 119.300 -0.166 0.000 2.432 226 C HA -0.136 4.252 4.460 -0.121 0.000 0.277 226 C C 2.614 177.403 174.990 -0.336 0.000 1.249 226 C CA 0.774 59.436 59.018 -0.594 0.000 1.725 226 C CB -1.517 25.809 27.740 -0.690 0.000 2.028 226 C HN 0.647 nan 8.230 nan 0.000 0.477 227 L N 2.130 123.273 121.223 -0.134 0.000 1.971 227 L HA -0.116 4.152 4.340 -0.121 0.000 0.215 227 L C 2.647 179.474 176.870 -0.071 0.000 1.072 227 L CA 2.550 57.359 54.840 -0.052 0.000 0.758 227 L CB -1.228 40.836 42.059 0.008 0.000 0.889 227 L HN 0.297 nan 8.230 nan 0.000 0.433 228 A N -0.883 121.901 122.820 -0.060 0.000 1.883 228 A HA -0.314 3.933 4.320 -0.121 0.000 0.217 228 A C 2.118 179.611 177.584 -0.152 0.000 1.186 228 A CA 2.105 54.105 52.037 -0.062 0.000 0.624 228 A CB -1.140 17.906 19.000 0.076 0.000 0.822 228 A HN 0.639 nan 8.150 nan 0.000 0.444 229 D N -1.418 118.801 120.400 -0.301 0.000 2.117 229 D HA -0.100 4.467 4.640 -0.121 0.000 0.198 229 D C 1.881 178.108 176.300 -0.121 0.000 0.982 229 D CA 1.929 55.729 54.000 -0.333 0.000 0.828 229 D CB -0.164 40.308 40.800 -0.546 0.000 0.967 229 D HN 0.337 nan 8.370 nan 0.000 0.464 230 T N -1.073 113.453 114.554 -0.048 0.000 2.821 230 T HA -0.117 4.161 4.350 -0.121 0.000 0.267 230 T C 2.124 176.828 174.700 0.007 0.000 1.046 230 T CA 1.036 63.160 62.100 0.040 0.000 1.139 230 T CB -0.527 68.402 68.868 0.101 0.000 0.871 230 T HN 0.298 nan 8.240 nan 0.000 0.454 231 C N 0.961 120.250 119.300 -0.018 0.000 2.440 231 C HA 0.108 4.495 4.460 -0.121 0.000 0.278 231 C C 2.647 177.635 174.990 -0.003 0.000 1.295 231 C CA 0.314 59.323 59.018 -0.015 0.000 1.738 231 C CB -1.313 26.403 27.740 -0.039 0.000 1.987 231 C HN 0.519 nan 8.230 nan 0.000 0.492 232 L N 0.004 121.224 121.223 -0.005 0.000 2.093 232 L HA -0.129 4.138 4.340 -0.121 0.000 0.208 232 L C 2.545 179.439 176.870 0.039 0.000 1.085 232 L CA 1.182 56.042 54.840 0.034 0.000 0.755 232 L CB -0.551 41.539 42.059 0.052 0.000 0.904 232 L HN 0.371 nan 8.230 nan 0.000 0.435 233 L N -0.463 120.769 121.223 0.015 0.000 2.017 233 L HA -0.250 4.018 4.340 -0.121 0.000 0.208 233 L C 2.504 179.385 176.870 0.019 0.000 1.073 233 L CA 1.453 56.303 54.840 0.017 0.000 0.745 233 L CB -0.457 41.605 42.059 0.006 0.000 0.894 233 L HN 0.283 nan 8.230 nan 0.000 0.432 234 L N -1.395 119.838 121.223 0.018 0.000 2.093 234 L HA -0.215 4.052 4.340 -0.121 0.000 0.208 234 L C 2.601 179.482 176.870 0.018 0.000 1.085 234 L CA 1.118 55.969 54.840 0.017 0.000 0.755 234 L CB -0.395 41.675 42.059 0.018 0.000 0.904 234 L HN 0.251 nan 8.230 nan 0.000 0.435 235 M N -0.281 119.331 119.600 0.021 0.000 2.065 235 M HA -0.196 4.212 4.480 -0.121 0.000 0.259 235 M C 0.769 177.083 176.300 0.023 0.000 1.071 235 M CA 1.584 56.897 55.300 0.022 0.000 1.109 235 M CB -0.269 32.347 32.600 0.026 0.000 1.313 235 M HN 0.134 nan 8.290 nan 0.000 0.408 236 D N 0.420 120.839 120.400 0.032 0.000 2.652 236 D HA -0.008 4.559 4.640 -0.121 0.000 0.247 236 D C 1.030 177.344 176.300 0.023 0.000 1.232 236 D CA 0.519 54.538 54.000 0.031 0.000 0.863 236 D CB 0.079 40.909 40.800 0.050 0.000 1.023 236 D HN 0.404 nan 8.370 nan 0.000 0.474 237 K N -0.298 120.112 120.400 0.017 0.000 2.782 237 K HA 0.064 4.312 4.320 -0.121 0.000 0.193 237 K C 0.557 177.163 176.600 0.010 0.000 1.592 237 K CA -0.275 56.019 56.287 0.012 0.000 1.247 237 K CB 1.207 33.713 32.500 0.010 0.000 1.691 237 K HN -0.071 nan 8.250 nan 0.000 0.605 238 R N 1.538 122.044 120.500 0.011 0.000 2.577 238 R HA 0.112 4.379 4.340 -0.121 0.000 0.269 238 R C 1.020 177.325 176.300 0.008 0.000 1.084 238 R CA 0.038 56.144 56.100 0.010 0.000 1.163 238 R CB 0.882 31.189 30.300 0.012 0.000 1.100 238 R HN 0.024 nan 8.270 nan 0.000 0.547 239 K N 0.729 121.134 120.400 0.007 0.000 2.063 239 K HA -0.147 4.100 4.320 -0.121 0.000 0.208 239 K C 0.041 176.645 176.600 0.006 0.000 1.048 239 K CA 1.773 58.063 56.287 0.006 0.000 0.928 239 K CB 0.127 32.630 32.500 0.005 0.000 0.713 239 K HN 0.619 nan 8.250 nan 0.000 0.442 240 D N -1.040 119.364 120.400 0.008 0.000 2.593 240 D HA 0.109 4.677 4.640 -0.121 0.000 0.251 240 D C -2.224 174.083 176.300 0.010 0.000 1.140 240 D CA -2.123 51.881 54.000 0.008 0.000 0.855 240 D CB 1.823 42.628 40.800 0.008 0.000 1.267 240 D HN -0.101 nan 8.370 nan 0.000 0.532 241 P HA -0.201 nan 4.420 nan 0.000 0.218 241 P C 1.426 178.734 177.300 0.013 0.000 1.148 241 P CA 1.141 64.249 63.100 0.012 0.000 0.822 241 P CB 0.038 31.744 31.700 0.011 0.000 0.784 242 S N 0.603 116.311 115.700 0.014 0.000 2.420 242 S HA -0.172 4.225 4.470 -0.121 0.000 0.237 242 S C 2.037 176.650 174.600 0.021 0.000 1.023 242 S CA 1.679 59.890 58.200 0.019 0.000 0.991 242 S CB -1.727 61.483 63.200 0.017 0.000 0.792 242 S HN 0.385 nan 8.310 nan 0.000 0.488 243 S N 0.712 116.422 115.700 0.018 0.000 2.515 243 S HA 0.123 4.521 4.470 -0.121 0.000 0.231 243 S C 0.584 175.195 174.600 0.019 0.000 0.987 243 S CA -0.099 58.112 58.200 0.019 0.000 0.936 243 S CB -0.704 62.506 63.200 0.016 0.000 0.766 243 S HN 0.309 nan 8.310 nan 0.000 0.528 244 V N 3.159 123.082 119.914 0.015 0.000 2.508 244 V HA 0.261 4.308 4.120 -0.121 0.000 0.281 244 V C -0.019 176.078 176.094 0.004 0.000 1.041 244 V CA -0.308 61.997 62.300 0.009 0.000 1.016 244 V CB 0.844 32.669 31.823 0.004 0.000 0.984 244 V HN 0.348 nan 8.190 nan 0.000 0.478 245 D N 4.371 124.776 120.400 0.007 0.000 2.454 245 D HA 0.210 4.777 4.640 -0.121 0.000 0.225 245 D C 0.905 177.193 176.300 -0.020 0.000 1.081 245 D CA -0.403 53.601 54.000 0.006 0.000 0.864 245 D CB 1.159 41.977 40.800 0.031 0.000 1.040 245 D HN 0.480 nan 8.370 nan 0.000 0.517 246 I N 3.557 124.067 120.570 -0.100 0.000 2.335 246 I HA -0.281 3.817 4.170 -0.121 0.000 0.251 246 I C 1.487 177.580 176.117 -0.041 0.000 1.129 246 I CA 1.187 62.398 61.300 -0.149 0.000 1.402 246 I CB 0.306 38.051 38.000 -0.425 0.000 1.069 246 I HN 0.315 nan 8.210 nan 0.000 0.424 247 K N 0.207 120.621 120.400 0.024 0.000 2.097 247 K HA -0.177 4.071 4.320 -0.121 0.000 0.205 247 K C 2.163 178.815 176.600 0.086 0.000 1.050 247 K CA 0.866 57.217 56.287 0.107 0.000 0.938 247 K CB -0.122 32.469 32.500 0.152 0.000 0.718 247 K HN 0.073 nan 8.250 nan 0.000 0.442 248 K N 1.163 121.601 120.400 0.064 0.000 2.116 248 K HA -0.019 4.228 4.320 -0.121 0.000 0.203 248 K C 1.993 178.638 176.600 0.074 0.000 1.052 248 K CA 0.717 57.042 56.287 0.063 0.000 0.952 248 K CB -0.177 32.354 32.500 0.052 0.000 0.729 248 K HN -0.062 nan 8.250 nan 0.000 0.446 249 V N 1.783 121.735 119.914 0.062 0.000 2.255 249 V HA -0.263 3.784 4.120 -0.121 0.000 0.247 249 V C 2.453 178.610 176.094 0.104 0.000 1.051 249 V CA 1.547 63.891 62.300 0.074 0.000 1.018 249 V CB -0.544 31.303 31.823 0.041 0.000 0.641 249 V HN 0.205 nan 8.190 nan 0.000 0.445 250 L N -0.252 121.028 121.223 0.096 0.000 2.013 250 L HA -0.180 4.088 4.340 -0.121 0.000 0.212 250 L C 2.218 179.174 176.870 0.143 0.000 1.073 250 L CA 1.930 56.844 54.840 0.123 0.000 0.753 250 L CB -0.761 41.381 42.059 0.139 0.000 0.890 250 L HN 0.222 nan 8.230 nan 0.000 0.432 251 L N -0.945 120.352 121.223 0.123 0.000 2.083 251 L HA -0.228 4.040 4.340 -0.121 0.000 0.209 251 L C 2.223 179.171 176.870 0.131 0.000 1.083 251 L CA 1.619 56.526 54.840 0.111 0.000 0.752 251 L CB -0.601 41.503 42.059 0.075 0.000 0.899 251 L HN 0.306 nan 8.230 nan 0.000 0.433 252 D N -0.422 120.067 120.400 0.149 0.000 2.144 252 D HA -0.173 4.394 4.640 -0.121 0.000 0.200 252 D C 2.375 178.875 176.300 0.334 0.000 0.978 252 D CA 1.041 55.159 54.000 0.197 0.000 0.833 252 D CB 0.104 41.034 40.800 0.217 0.000 0.961 252 D HN 0.175 nan 8.370 nan 0.000 0.470 253 M N -0.375 119.422 119.600 0.328 0.000 2.159 253 M HA -0.076 4.332 4.480 -0.121 0.000 0.263 253 M C 1.981 178.532 176.300 0.418 0.000 1.063 253 M CA 1.094 56.647 55.300 0.422 0.000 1.110 253 M CB -0.067 32.682 32.600 0.248 0.000 1.374 253 M HN -0.045 nan 8.290 nan 0.000 0.411 254 R N 0.235 120.909 120.500 0.291 0.000 2.285 254 R HA -0.081 4.186 4.340 -0.121 0.000 0.213 254 R C 1.821 178.348 176.300 0.379 0.000 1.068 254 R CA 0.752 57.030 56.100 0.297 0.000 1.004 254 R CB -0.197 30.231 30.300 0.214 0.000 0.873 254 R HN 0.433 nan 8.270 nan 0.000 0.467 255 K N -0.405 120.127 120.400 0.218 0.000 2.211 255 K HA -0.076 4.171 4.320 -0.121 0.000 0.203 255 K C 1.232 177.879 176.600 0.080 0.000 1.050 255 K CA 1.171 57.503 56.287 0.074 0.000 0.945 255 K CB 0.100 32.409 32.500 -0.318 0.000 0.732 255 K HN 0.110 nan 8.250 nan 0.000 0.451 256 F N -0.235 119.999 119.950 0.474 0.000 2.505 256 F HA 0.190 4.643 4.527 -0.122 0.000 0.289 256 F C 0.883 176.879 175.800 0.326 0.000 1.101 256 F CA -0.066 58.160 58.000 0.376 0.000 1.446 256 F CB 0.484 39.598 39.000 0.189 0.000 1.123 256 F HN -0.220 nan 8.300 nan 0.000 0.564 257 R N 0.896 121.628 120.500 0.388 0.000 2.566 257 R HA 0.412 4.679 4.340 -0.121 0.000 0.271 257 R C -0.915 175.376 176.300 -0.016 0.000 1.071 257 R CA -0.749 55.331 56.100 -0.033 0.000 0.915 257 R CB 1.525 31.829 30.300 0.006 0.000 1.228 257 R HN 0.098 nan 8.270 nan 0.000 0.449 258 M N 1.906 121.317 119.600 -0.314 0.000 2.243 258 M HA 0.407 4.814 4.480 -0.121 0.000 0.341 258 M C 0.880 177.187 176.300 0.013 0.000 1.130 258 M CA 1.102 56.364 55.300 -0.062 0.000 1.162 258 M CB 0.939 33.456 32.600 -0.140 0.000 1.497 258 M HN 0.807 nan 8.290 nan 0.000 0.456 259 G N 2.313 111.161 108.800 0.080 0.000 2.168 259 G HA2 -0.220 3.667 3.960 -0.121 0.000 0.257 259 G HA3 -0.220 3.667 3.960 -0.121 0.000 0.257 259 G C -0.062 174.898 174.900 0.100 0.000 0.997 259 G CA 0.122 45.273 45.100 0.084 0.000 0.708 259 G HN 0.791 nan 8.290 nan 0.000 0.520 260 L N -0.133 121.155 121.223 0.109 0.000 2.540 260 L HA 0.322 4.590 4.340 -0.121 0.000 0.276 260 L C 1.059 178.014 176.870 0.143 0.000 1.212 260 L CA 0.055 54.958 54.840 0.104 0.000 0.893 260 L CB 0.128 42.256 42.059 0.114 0.000 1.138 260 L HN 0.304 nan 8.230 nan 0.000 0.491 261 I N 2.830 123.465 120.570 0.108 0.000 7.932 261 I HA -0.219 3.878 4.170 -0.121 0.000 0.126 261 I C 0.695 176.914 176.117 0.169 0.000 1.847 261 I CA 0.488 61.858 61.300 0.117 0.000 2.038 261 I CB -0.553 37.544 38.000 0.161 0.000 3.738 261 I HN 0.718 nan 8.210 nan 0.000 0.169 262 Q N 2.196 122.037 119.800 0.069 0.000 2.376 262 Q HA 0.194 4.461 4.340 -0.121 0.000 0.206 262 Q C 0.952 176.965 176.000 0.021 0.000 0.921 262 Q CA 1.480 57.342 55.803 0.099 0.000 0.911 262 Q CB 0.626 29.377 28.738 0.022 0.000 1.032 262 Q HN 0.877 nan 8.270 nan 0.000 0.510 263 T N -4.837 109.575 114.554 -0.237 0.000 2.916 263 T HA 0.675 4.953 4.350 -0.121 0.000 0.292 263 T C 0.805 174.984 174.700 -0.869 0.000 1.064 263 T CA -0.237 61.647 62.100 -0.360 0.000 1.011 263 T CB 1.642 70.424 68.868 -0.144 0.000 1.152 263 T HN -0.086 nan 8.240 nan 0.000 0.510 264 A N -0.194 122.226 122.820 -0.666 0.000 2.015 264 A HA 0.034 4.281 4.320 -0.121 0.000 0.219 264 A C 2.085 179.488 177.584 -0.303 0.000 1.163 264 A CA 1.437 53.214 52.037 -0.433 0.000 0.646 264 A CB -0.905 18.103 19.000 0.014 0.000 0.806 264 A HN 0.970 nan 8.150 nan 0.000 0.448 265 E N -0.513 119.538 120.200 -0.248 0.000 2.152 265 E HA -0.172 4.106 4.350 -0.121 0.000 0.192 265 E C 2.109 178.618 176.600 -0.151 0.000 0.983 265 E CA 0.857 57.123 56.400 -0.223 0.000 0.818 265 E CB -0.059 29.561 29.700 -0.133 0.000 0.758 265 E HN 0.749 nan 8.360 nan 0.000 0.467 266 Q N 0.089 119.822 119.800 -0.112 0.000 2.167 266 Q HA -0.146 4.121 4.340 -0.121 0.000 0.202 266 Q C 2.257 178.268 176.000 0.018 0.000 0.970 266 Q CA 0.757 56.567 55.803 0.013 0.000 0.855 266 Q CB 0.021 28.765 28.738 0.009 0.000 0.911 266 Q HN 0.221 nan 8.270 nan 0.000 0.438 267 L N 0.685 121.857 121.223 -0.085 0.000 2.056 267 L HA -0.145 4.122 4.340 -0.121 0.000 0.207 267 L C 2.313 179.235 176.870 0.086 0.000 1.078 267 L CA 1.716 56.607 54.840 0.085 0.000 0.749 267 L CB -0.290 41.870 42.059 0.167 0.000 0.901 267 L HN -0.004 nan 8.230 nan 0.000 0.433 268 R N -1.515 118.782 120.500 -0.338 0.000 2.092 268 R HA -0.215 4.053 4.340 -0.121 0.000 0.231 268 R C 2.280 178.506 176.300 -0.122 0.000 1.119 268 R CA 1.693 57.355 56.100 -0.730 0.000 0.970 268 R CB -0.549 28.893 30.300 -1.430 0.000 0.864 268 R HN 0.420 nan 8.270 nan 0.000 0.440 269 F N 1.123 120.957 119.950 -0.194 0.000 2.134 269 F HA -0.162 4.304 4.527 -0.101 0.000 0.299 269 F C 2.122 177.859 175.800 -0.106 0.000 1.097 269 F CA 1.900 59.803 58.000 -0.161 0.000 1.264 269 F CB -0.212 38.658 39.000 -0.216 0.000 1.001 269 F HN -0.007 nan 8.300 nan 0.000 0.479 270 S N -0.729 114.956 115.700 -0.025 0.000 2.368 270 S HA -0.212 4.186 4.470 -0.121 0.000 0.225 270 S C 1.788 176.367 174.600 -0.036 0.000 1.030 270 S CA 1.304 59.467 58.200 -0.062 0.000 0.999 270 S CB -0.840 62.386 63.200 0.044 0.000 0.844 270 S HN 0.440 nan 8.310 nan 0.000 0.459 271 Y N 1.892 122.187 120.300 -0.010 0.000 2.145 271 Y HA -0.061 4.407 4.550 -0.137 0.000 0.286 271 Y C 2.242 178.043 175.900 -0.165 0.000 1.145 271 Y CA 0.828 58.978 58.100 0.084 0.000 1.148 271 Y CB -0.572 38.171 38.460 0.472 0.000 0.981 271 Y HN 0.147 nan 8.280 nan 0.000 0.507 272 L N -1.007 120.118 121.223 -0.165 0.000 1.989 272 L HA -0.332 3.935 4.340 -0.121 0.000 0.211 272 L C 2.678 179.332 176.870 -0.360 0.000 1.071 272 L CA 1.424 55.995 54.840 -0.448 0.000 0.749 272 L CB -0.988 40.776 42.059 -0.491 0.000 0.890 272 L HN 0.285 nan 8.230 nan 0.000 0.431 273 A N -0.499 122.038 122.820 -0.471 0.000 1.883 273 A HA -0.189 4.059 4.320 -0.121 0.000 0.217 273 A C 2.250 179.781 177.584 -0.089 0.000 1.186 273 A CA 2.158 54.005 52.037 -0.318 0.000 0.624 273 A CB -0.906 17.864 19.000 -0.384 0.000 0.822 273 A HN 0.256 nan 8.150 nan 0.000 0.444 274 V N -0.073 119.792 119.914 -0.082 0.000 2.358 274 V HA -0.238 3.809 4.120 -0.121 0.000 0.246 274 V C 2.418 178.511 176.094 -0.001 0.000 1.047 274 V CA 1.887 64.174 62.300 -0.021 0.000 1.035 274 V CB -0.711 31.080 31.823 -0.054 0.000 0.658 274 V HN 0.557 nan 8.190 nan 0.000 0.452 275 I N -0.030 120.511 120.570 -0.048 0.000 2.127 275 I HA -0.264 3.833 4.170 -0.121 0.000 0.241 275 I C 2.643 178.739 176.117 -0.034 0.000 1.075 275 I CA 1.827 63.093 61.300 -0.057 0.000 1.334 275 I CB -0.246 37.669 38.000 -0.142 0.000 1.040 275 I HN 0.305 nan 8.210 nan 0.000 0.405 276 E N 0.871 121.067 120.200 -0.007 0.000 2.072 276 E HA -0.116 4.161 4.350 -0.121 0.000 0.190 276 E C 2.158 178.970 176.600 0.354 0.000 0.982 276 E CA 1.349 57.827 56.400 0.131 0.000 0.803 276 E CB -0.495 29.329 29.700 0.208 0.000 0.755 276 E HN 0.417 nan 8.360 nan 0.000 0.453 277 G N 0.170 109.195 108.800 0.374 0.000 2.422 277 G HA2 -0.245 3.643 3.960 -0.121 0.000 0.218 277 G HA3 -0.245 3.643 3.960 -0.121 0.000 0.218 277 G C 1.640 176.775 174.900 0.391 0.000 1.146 277 G CA 1.005 46.437 45.100 0.554 0.000 0.769 277 G HN 0.412 nan 8.290 nan 0.000 0.547 278 A N 1.091 124.026 122.820 0.191 0.000 1.898 278 A HA 0.029 4.277 4.320 -0.121 0.000 0.216 278 A C 2.200 179.795 177.584 0.018 0.000 1.181 278 A CA 2.073 54.168 52.037 0.097 0.000 0.620 278 A CB -0.448 18.578 19.000 0.045 0.000 0.819 278 A HN 0.457 nan 8.150 nan 0.000 0.442 279 K N -1.008 119.344 120.400 -0.080 0.000 2.020 279 K HA -0.212 4.035 4.320 -0.121 0.000 0.212 279 K C 1.632 178.056 176.600 -0.293 0.000 1.050 279 K CA 2.157 58.287 56.287 -0.261 0.000 0.929 279 K CB -0.541 31.677 32.500 -0.470 0.000 0.714 279 K HN 0.297 nan 8.250 nan 0.000 0.443 280 F N 1.198 121.117 119.950 -0.053 0.000 2.171 280 F HA -0.142 4.303 4.527 -0.136 0.000 0.300 280 F C 2.265 177.956 175.800 -0.183 0.000 1.090 280 F CA 0.826 58.709 58.000 -0.194 0.000 1.293 280 F CB -0.153 38.603 39.000 -0.406 0.000 1.013 280 F HN 0.078 nan 8.300 nan 0.000 0.486 281 I N -1.402 119.198 120.570 0.050 0.000 2.731 281 I HA -0.125 3.972 4.170 -0.121 0.000 0.260 281 I C 2.206 178.319 176.117 -0.006 0.000 1.138 281 I CA 0.747 62.046 61.300 -0.002 0.000 1.461 281 I CB -0.887 37.137 38.000 0.041 0.000 1.128 281 I HN 0.147 nan 8.210 nan 0.000 0.438 282 M N 0.984 120.583 119.600 -0.003 0.000 2.108 282 M HA -0.165 4.243 4.480 -0.121 0.000 0.257 282 M C 1.471 177.755 176.300 -0.028 0.000 1.071 282 M CA 2.054 57.346 55.300 -0.014 0.000 1.093 282 M CB -0.570 32.016 32.600 -0.023 0.000 1.345 282 M HN 0.271 nan 8.290 nan 0.000 0.403 283 G N -2.259 106.514 108.800 -0.045 0.000 4.406 283 G HA2 0.071 3.959 3.960 -0.121 0.000 0.212 283 G HA3 0.071 3.959 3.960 -0.121 0.000 0.212 283 G C -0.889 173.978 174.900 -0.055 0.000 0.941 283 G CA -0.422 44.651 45.100 -0.045 0.000 0.821 283 G HN 0.337 nan 8.290 nan 0.000 0.429 284 D N 1.688 122.048 120.400 -0.068 0.000 2.508 284 D HA 0.371 4.939 4.640 -0.121 0.000 0.224 284 D C 1.635 177.904 176.300 -0.052 0.000 1.171 284 D CA 0.097 54.058 54.000 -0.066 0.000 1.006 284 D CB 1.121 41.876 40.800 -0.077 0.000 1.073 284 D HN 0.089 nan 8.370 nan 0.000 0.513 285 S N 0.211 115.884 115.700 -0.045 0.000 2.419 285 S HA -0.223 4.174 4.470 -0.121 0.000 0.235 285 S C 2.087 176.662 174.600 -0.041 0.000 1.019 285 S CA 0.977 59.153 58.200 -0.040 0.000 0.982 285 S CB -0.135 63.045 63.200 -0.032 0.000 0.789 285 S HN 0.535 nan 8.310 nan 0.000 0.490 286 S N 1.106 116.782 115.700 -0.040 0.000 2.400 286 S HA -0.019 4.378 4.470 -0.121 0.000 0.232 286 S C 1.025 175.595 174.600 -0.051 0.000 1.025 286 S CA 0.962 59.139 58.200 -0.039 0.000 0.993 286 S CB -0.801 62.378 63.200 -0.034 0.000 0.808 286 S HN 0.598 nan 8.310 nan 0.000 0.478 287 V N -2.416 117.461 119.914 -0.063 0.000 3.109 287 V HA 0.625 4.672 4.120 -0.121 0.000 0.311 287 V C 0.169 176.186 176.094 -0.129 0.000 1.389 287 V CA -0.390 61.849 62.300 -0.102 0.000 1.034 287 V CB 1.445 33.186 31.823 -0.136 0.000 1.105 287 V HN 0.112 nan 8.190 nan 0.000 0.477 288 Q N -1.027 118.642 119.800 -0.219 0.000 2.340 288 Q HA 0.237 4.504 4.340 -0.121 0.000 0.173 288 Q C -0.726 174.958 176.000 -0.527 0.000 0.692 288 Q CA 0.353 56.001 55.803 -0.260 0.000 0.904 288 Q CB 0.917 29.546 28.738 -0.182 0.000 1.228 288 Q HN 0.902 nan 8.270 nan 0.000 0.387 289 D N 1.966 122.052 120.400 -0.523 0.000 2.460 289 D HA 0.146 4.713 4.640 -0.121 0.000 0.268 289 D C -1.052 174.817 176.300 -0.717 0.000 1.153 289 D CA 0.009 53.600 54.000 -0.683 0.000 0.929 289 D CB 1.015 41.756 40.800 -0.098 0.000 1.015 289 D HN 0.094 nan 8.370 nan 0.000 0.502 290 Q N 2.289 121.310 119.800 -1.299 0.000 2.936 290 Q HA 0.118 4.385 4.340 -0.121 0.000 0.383 290 Q C -0.709 174.668 176.000 -1.038 0.000 1.167 290 Q CA -0.442 54.836 55.803 -0.876 0.000 1.038 290 Q CB 0.292 28.724 28.738 -0.510 0.000 1.409 290 Q HN 0.513 nan 8.270 nan 0.000 0.448 291 W N 1.880 122.992 121.300 -0.314 0.000 1.505 291 W HA 0.272 4.846 4.660 -0.143 0.000 0.300 291 W C 0.337 176.814 176.519 -0.071 0.000 0.826 291 W CA -0.719 56.499 57.345 -0.210 0.000 2.485 291 W CB 0.220 29.568 29.460 -0.187 0.000 2.163 291 W HN 0.362 nan 8.180 nan 0.000 0.518 292 K N 0.649 121.081 120.400 0.053 0.000 1.986 292 K HA -0.123 4.125 4.320 -0.121 0.000 0.215 292 K C 1.577 178.192 176.600 0.026 0.000 1.033 292 K CA 1.314 57.632 56.287 0.051 0.000 0.962 292 K CB 0.055 32.556 32.500 0.001 0.000 0.755 292 K HN -0.147 nan 8.250 nan 0.000 0.444 293 E N 1.183 121.355 120.200 -0.047 0.000 2.058 293 E HA -0.189 4.088 4.350 -0.121 0.000 0.194 293 E C 1.960 178.375 176.600 -0.308 0.000 0.997 293 E CA 1.198 57.484 56.400 -0.190 0.000 0.801 293 E CB -0.424 29.192 29.700 -0.140 0.000 0.746 293 E HN 0.120 nan 8.360 nan 0.000 0.450 294 L N 0.324 121.507 121.223 -0.067 0.000 1.965 294 L HA -0.295 3.973 4.340 -0.121 0.000 0.226 294 L C 2.174 179.127 176.870 0.139 0.000 1.083 294 L CA 2.205 57.072 54.840 0.045 0.000 0.790 294 L CB -1.044 41.118 42.059 0.171 0.000 0.898 294 L HN -0.011 nan 8.230 nan 0.000 0.439 295 S N -2.946 112.859 115.700 0.175 0.000 2.603 295 S HA 0.009 4.406 4.470 -0.121 0.000 0.220 295 S C 0.578 175.470 174.600 0.487 0.000 0.967 295 S CA 0.530 58.864 58.200 0.223 0.000 0.920 295 S CB -0.316 62.973 63.200 0.148 0.000 0.773 295 S HN 0.564 nan 8.310 nan 0.000 0.529 296 H N 0.337 119.500 119.070 0.156 0.000 4.126 296 H HA -0.181 4.301 4.556 -0.124 0.000 0.086 296 H C 0.132 175.547 175.328 0.146 0.000 0.618 296 H CA 1.335 57.464 56.048 0.135 0.000 1.248 296 H CB -1.192 28.641 29.762 0.119 0.000 1.221 296 H HN 0.321 nan 8.280 nan 0.000 0.857 297 E N 1.412 121.800 120.200 0.313 0.000 7.677 297 E HA -0.095 4.182 4.350 -0.121 0.000 0.462 297 E C -1.038 175.645 176.600 0.138 0.000 0.444 297 E CA 1.164 57.688 56.400 0.207 0.000 0.787 297 E CB -0.215 29.613 29.700 0.213 0.000 0.972 297 E HN 0.506 nan 8.360 nan 0.000 0.265 298 D N 0.000 120.457 120.400 0.095 0.000 6.856 298 D HA 0.000 4.567 4.640 -0.121 0.000 0.175 298 D CA 0.000 54.041 54.000 0.068 0.000 0.868 298 D CB 0.000 40.828 40.800 0.046 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683