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 1pxh_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 EMRKFRMGLI QTADQLRFSY 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 0.000 176.672 176.600 0.120 0.000 1.382 2 E CA 0.000 56.447 56.400 0.077 0.000 0.976 2 E CB 0.000 29.741 29.700 0.068 0.000 0.812 3 M N 1.287 120.968 119.600 0.135 0.000 2.279 3 M HA -0.027 4.459 4.480 0.010 0.000 0.264 3 M C 1.511 177.989 176.300 0.296 0.000 1.062 3 M CA 1.818 57.260 55.300 0.236 0.000 1.099 3 M CB -0.332 32.354 32.600 0.143 0.000 1.394 3 M HN 0.493 nan 8.290 nan 0.000 0.426 4 E N 1.526 121.836 120.200 0.184 0.000 2.051 4 E HA -0.176 4.180 4.350 0.010 0.000 0.192 4 E C 1.812 178.538 176.600 0.210 0.000 0.991 4 E CA 1.795 58.296 56.400 0.169 0.000 0.799 4 E CB 0.043 29.800 29.700 0.095 0.000 0.748 4 E HN 0.395 nan 8.360 nan 0.000 0.449 5 K N 0.341 120.834 120.400 0.155 0.000 2.167 5 K HA -0.017 4.309 4.320 0.010 0.000 0.203 5 K C 1.996 178.665 176.600 0.115 0.000 1.052 5 K CA 1.220 57.579 56.287 0.120 0.000 0.956 5 K CB -0.174 32.372 32.500 0.077 0.000 0.735 5 K HN 0.275 nan 8.250 nan 0.000 0.451 6 E N -0.431 119.857 120.200 0.147 0.000 2.051 6 E HA -0.208 4.148 4.350 0.010 0.000 0.192 6 E C 1.795 178.422 176.600 0.045 0.000 0.991 6 E CA 1.052 57.514 56.400 0.104 0.000 0.799 6 E CB -0.197 29.623 29.700 0.200 0.000 0.748 6 E HN 0.256 nan 8.360 nan 0.000 0.449 7 F N 1.986 121.975 119.950 0.064 0.000 2.065 7 F HA -0.242 4.291 4.527 0.010 0.000 0.298 7 F C 2.284 178.089 175.800 0.008 0.000 1.112 7 F CA 2.322 60.348 58.000 0.044 0.000 1.212 7 F CB -0.345 38.794 39.000 0.232 0.000 0.975 7 F HN 0.097 nan 8.300 nan 0.000 0.476 8 E N -0.348 119.981 120.200 0.215 0.000 2.049 8 E HA -0.298 4.058 4.350 0.010 0.000 0.198 8 E C 2.204 178.749 176.600 -0.092 0.000 1.007 8 E CA 1.715 58.173 56.400 0.097 0.000 0.809 8 E CB -0.200 29.588 29.700 0.147 0.000 0.749 8 E HN 0.458 nan 8.360 nan 0.000 0.450 9 Q N 0.212 119.950 119.800 -0.104 0.000 2.084 9 Q HA -0.136 4.210 4.340 0.010 0.000 0.202 9 Q C 2.406 178.234 176.000 -0.287 0.000 0.978 9 Q CA 1.212 56.924 55.803 -0.152 0.000 0.844 9 Q CB -0.265 28.404 28.738 -0.115 0.000 0.898 9 Q HN 0.499 nan 8.270 nan 0.000 0.426 10 I N 0.617 120.905 120.570 -0.470 0.000 2.226 10 I HA -0.254 3.922 4.170 0.010 0.000 0.245 10 I C 1.905 177.540 176.117 -0.804 0.000 1.100 10 I CA 1.246 62.066 61.300 -0.799 0.000 1.374 10 I CB -0.237 36.912 38.000 -1.418 0.000 1.057 10 I HN 0.110 nan 8.210 nan 0.000 0.413 11 D N 0.992 121.013 120.400 -0.632 0.000 2.117 11 D HA -0.146 4.500 4.640 0.010 0.000 0.198 11 D C 2.202 178.404 176.300 -0.164 0.000 0.982 11 D CA 1.290 55.116 54.000 -0.290 0.000 0.828 11 D CB 0.121 40.713 40.800 -0.348 0.000 0.967 11 D HN 0.131 nan 8.370 nan 0.000 0.464 12 K N -0.171 120.136 120.400 -0.156 0.000 2.032 12 K HA -0.102 4.224 4.320 0.010 0.000 0.209 12 K C 2.135 178.678 176.600 -0.096 0.000 1.048 12 K CA 1.549 57.783 56.287 -0.089 0.000 0.927 12 K CB -0.210 32.248 32.500 -0.070 0.000 0.712 12 K HN 0.160 nan 8.250 nan 0.000 0.441 13 S N -0.183 115.432 115.700 -0.142 0.000 2.522 13 S HA 0.037 4.513 4.470 0.010 0.000 0.227 13 S C 1.218 175.744 174.600 -0.124 0.000 0.986 13 S CA 0.419 58.542 58.200 -0.128 0.000 0.929 13 S CB -0.106 63.004 63.200 -0.150 0.000 0.769 13 S HN 0.443 nan 8.310 nan 0.000 0.529 14 G N 1.597 110.312 108.800 -0.142 0.000 2.333 14 G HA2 -0.237 3.729 3.960 0.010 0.000 0.296 14 G HA3 -0.237 3.729 3.960 0.010 0.000 0.296 14 G C 0.262 175.095 174.900 -0.112 0.000 1.059 14 G CA 0.324 45.375 45.100 -0.082 0.000 1.050 14 G HN 1.331 nan 8.290 nan 0.000 0.508 15 S N -2.256 113.288 115.700 -0.260 0.000 2.651 15 S HA 0.266 4.742 4.470 0.010 0.000 0.246 15 S C 1.257 175.705 174.600 -0.254 0.000 1.039 15 S CA 0.169 58.230 58.200 -0.231 0.000 1.013 15 S CB -0.172 62.875 63.200 -0.254 0.000 0.861 15 S HN 0.522 nan 8.310 nan 0.000 0.485 16 W N 1.779 123.027 121.300 -0.086 0.000 2.363 16 W HA 0.063 4.728 4.660 0.009 0.000 0.296 16 W C 2.610 179.143 176.519 0.024 0.000 1.212 16 W CA 0.845 58.150 57.345 -0.067 0.000 1.260 16 W CB -0.218 29.183 29.460 -0.097 0.000 1.131 16 W HN 0.526 nan 8.180 nan 0.000 0.530 17 A N 0.309 123.263 122.820 0.224 0.000 1.972 17 A HA -0.061 4.265 4.320 0.010 0.000 0.219 17 A C 2.036 179.715 177.584 0.159 0.000 1.169 17 A CA 2.077 54.234 52.037 0.199 0.000 0.635 17 A CB -1.111 17.965 19.000 0.127 0.000 0.810 17 A HN 0.196 nan 8.150 nan 0.000 0.446 18 A N -0.275 122.588 122.820 0.072 0.000 1.872 18 A HA 0.022 4.348 4.320 0.010 0.000 0.214 18 A C 1.947 179.552 177.584 0.035 0.000 1.187 18 A CA 1.575 53.626 52.037 0.023 0.000 0.614 18 A CB -0.507 18.471 19.000 -0.036 0.000 0.826 18 A HN 0.388 nan 8.150 nan 0.000 0.442 19 I N -1.823 118.773 120.570 0.043 0.000 2.252 19 I HA -0.182 3.994 4.170 0.010 0.000 0.245 19 I C 2.305 178.527 176.117 0.176 0.000 1.102 19 I CA 1.176 62.521 61.300 0.075 0.000 1.385 19 I CB -0.736 37.291 38.000 0.045 0.000 1.064 19 I HN 0.503 nan 8.210 nan 0.000 0.414 20 Y N 1.302 121.684 120.300 0.136 0.000 2.145 20 Y HA -0.312 4.244 4.550 0.010 0.000 0.286 20 Y C 2.694 178.660 175.900 0.109 0.000 1.145 20 Y CA 2.047 60.236 58.100 0.148 0.000 1.148 20 Y CB -0.486 38.070 38.460 0.160 0.000 0.981 20 Y HN 0.218 nan 8.280 nan 0.000 0.507 21 Q N 0.584 120.388 119.800 0.007 0.000 2.124 21 Q HA -0.174 4.172 4.340 0.010 0.000 0.202 21 Q C 1.549 177.517 176.000 -0.053 0.000 0.977 21 Q CA 2.270 58.033 55.803 -0.066 0.000 0.850 21 Q CB -0.501 28.251 28.738 0.023 0.000 0.901 21 Q HN 0.463 nan 8.270 nan 0.000 0.429 22 D N -0.366 120.021 120.400 -0.022 0.000 2.144 22 D HA -0.103 4.544 4.640 0.010 0.000 0.199 22 D C 1.718 178.029 176.300 0.018 0.000 0.984 22 D CA 1.161 55.154 54.000 -0.012 0.000 0.834 22 D CB -0.093 40.697 40.800 -0.017 0.000 0.955 22 D HN 0.369 nan 8.370 nan 0.000 0.465 23 I N 0.316 120.874 120.570 -0.020 0.000 2.202 23 I HA -0.233 3.943 4.170 0.010 0.000 0.242 23 I C 2.365 178.441 176.117 -0.067 0.000 1.091 23 I CA 0.993 62.281 61.300 -0.019 0.000 1.368 23 I CB -0.096 37.902 38.000 -0.003 0.000 1.058 23 I HN -0.087 nan 8.210 nan 0.000 0.410 24 R N -0.451 119.933 120.500 -0.193 0.000 2.105 24 R HA -0.220 4.126 4.340 0.010 0.000 0.239 24 R C 2.465 178.735 176.300 -0.050 0.000 1.135 24 R CA 1.352 57.354 56.100 -0.163 0.000 0.967 24 R CB -0.558 29.591 30.300 -0.251 0.000 0.861 24 R HN 0.469 nan 8.270 nan 0.000 0.442 25 H N 0.439 119.451 119.070 -0.096 0.000 2.389 25 H HA -0.083 4.481 4.556 0.012 0.000 0.299 25 H C 1.345 176.640 175.328 -0.055 0.000 1.081 25 H CA 1.505 57.515 56.048 -0.063 0.000 1.345 25 H CB 0.421 30.152 29.762 -0.052 0.000 1.393 25 H HN 0.084 nan 8.280 nan 0.000 0.520 26 E N 0.683 120.954 120.200 0.118 0.000 2.474 26 E HA 0.232 4.588 4.350 0.010 0.000 0.194 26 E C 0.236 176.821 176.600 -0.025 0.000 1.041 26 E CA 0.352 56.789 56.400 0.063 0.000 0.874 26 E CB -0.025 29.740 29.700 0.107 0.000 0.914 26 E HN 0.485 nan 8.360 nan 0.000 0.498 27 A N 0.349 123.151 122.820 -0.030 0.000 2.561 27 A HA 0.160 4.487 4.320 0.010 0.000 0.234 27 A C 0.465 177.995 177.584 -0.089 0.000 1.055 27 A CA 0.097 52.123 52.037 -0.020 0.000 0.756 27 A CB 0.157 19.164 19.000 0.012 0.000 0.986 27 A HN 0.204 nan 8.150 nan 0.000 0.505 28 S N 1.273 116.909 115.700 -0.106 0.000 2.568 28 S HA 0.202 4.678 4.470 0.010 0.000 0.282 28 S C -0.247 174.087 174.600 -0.444 0.000 1.338 28 S CA -0.035 57.947 58.200 -0.363 0.000 1.045 28 S CB 0.233 63.197 63.200 -0.395 0.000 0.873 28 S HN 0.660 nan 8.310 nan 0.000 0.516 29 D N 1.348 121.294 120.400 -0.756 0.000 2.481 29 D HA 0.501 5.147 4.640 0.010 0.000 0.246 29 D C -1.068 174.688 176.300 -0.908 0.000 1.109 29 D CA -0.110 53.563 54.000 -0.546 0.000 0.845 29 D CB 1.083 41.702 40.800 -0.302 0.000 1.160 29 D HN 0.204 nan 8.370 nan 0.000 0.534 30 F N 1.766 121.433 119.950 -0.471 0.000 2.603 30 F HA 0.401 4.931 4.527 0.005 0.000 0.317 30 F C -1.881 173.880 175.800 -0.065 0.000 1.066 30 F CA -2.041 55.699 58.000 -0.434 0.000 0.941 30 F CB 1.432 39.924 39.000 -0.845 0.000 1.291 30 F HN 0.015 nan 8.300 nan 0.000 0.472 31 P HA 0.171 nan 4.420 nan 0.000 0.271 31 P C -0.693 176.776 177.300 0.281 0.000 1.218 31 P CA -0.197 63.029 63.100 0.210 0.000 0.780 31 P CB 0.989 32.772 31.700 0.137 0.000 0.901 32 C N 2.774 122.207 119.300 0.221 0.000 2.814 32 C HA 0.276 4.743 4.460 0.010 0.000 0.242 32 C C 2.025 177.069 174.990 0.091 0.000 1.704 32 C CA -0.413 58.718 59.018 0.187 0.000 1.608 32 C CB -1.145 26.702 27.740 0.178 0.000 2.939 32 C HN 0.659 nan 8.230 nan 0.000 0.512 33 R N 0.442 120.989 120.500 0.077 0.000 2.081 33 R HA -0.094 4.252 4.340 0.010 0.000 0.235 33 R C 1.949 178.238 176.300 -0.019 0.000 1.131 33 R CA 1.367 57.485 56.100 0.029 0.000 0.960 33 R CB -0.233 30.088 30.300 0.035 0.000 0.856 33 R HN 0.463 nan 8.270 nan 0.000 0.436 34 V N 1.195 121.102 119.914 -0.012 0.000 2.295 34 V HA -0.243 3.883 4.120 0.010 0.000 0.246 34 V C 2.500 178.410 176.094 -0.307 0.000 1.049 34 V CA 1.985 64.234 62.300 -0.085 0.000 1.024 34 V CB -0.776 31.059 31.823 0.019 0.000 0.648 34 V HN 0.410 nan 8.190 nan 0.000 0.447 35 A N -0.475 122.174 122.820 -0.284 0.000 1.972 35 A HA -0.185 4.141 4.320 0.010 0.000 0.219 35 A C 2.136 179.532 177.584 -0.314 0.000 1.169 35 A CA 1.489 53.231 52.037 -0.492 0.000 0.635 35 A CB -0.319 18.655 19.000 -0.044 0.000 0.810 35 A HN 0.455 nan 8.150 nan 0.000 0.446 36 K N -0.262 120.047 120.400 -0.152 0.000 2.487 36 K HA 0.207 4.533 4.320 0.010 0.000 0.192 36 K C 0.033 176.576 176.600 -0.096 0.000 1.027 36 K CA -0.078 56.156 56.287 -0.089 0.000 1.054 36 K CB -0.269 32.213 32.500 -0.029 0.000 0.824 36 K HN 0.461 nan 8.250 nan 0.000 0.510 37 L N 2.323 123.462 121.223 -0.139 0.000 2.499 37 L HA -0.003 4.343 4.340 0.010 0.000 0.273 37 L C -1.252 175.563 176.870 -0.092 0.000 1.195 37 L CA -1.160 53.618 54.840 -0.103 0.000 0.882 37 L CB 0.181 42.171 42.059 -0.115 0.000 1.133 37 L HN -0.136 nan 8.230 nan 0.000 0.483 38 P HA -0.236 nan 4.420 nan 0.000 0.217 38 P C 1.103 178.382 177.300 -0.035 0.000 1.151 38 P CA 1.468 64.546 63.100 -0.036 0.000 0.849 38 P CB 0.071 31.758 31.700 -0.021 0.000 0.787 39 K N -0.949 119.429 120.400 -0.038 0.000 2.442 39 K HA -0.046 4.280 4.320 0.010 0.000 0.198 39 K C 1.049 177.633 176.600 -0.026 0.000 1.042 39 K CA 1.434 57.708 56.287 -0.022 0.000 0.958 39 K CB -0.690 31.802 32.500 -0.015 0.000 0.766 39 K HN 0.196 nan 8.250 nan 0.000 0.474 40 N N 0.570 119.222 118.700 -0.080 0.000 2.203 40 N HA 0.066 4.812 4.740 0.010 0.000 0.207 40 N C 0.935 176.411 175.510 -0.056 0.000 1.130 40 N CA -0.259 52.728 53.050 -0.106 0.000 0.861 40 N CB 0.398 38.636 38.487 -0.416 0.000 1.005 40 N HN 0.176 nan 8.380 nan 0.000 0.507 41 K N 1.745 122.124 120.400 -0.035 0.000 2.063 41 K HA -0.144 4.182 4.320 0.010 0.000 0.208 41 K C 1.262 177.873 176.600 0.018 0.000 1.048 41 K CA 1.533 57.814 56.287 -0.011 0.000 0.928 41 K CB 0.051 32.546 32.500 -0.008 0.000 0.713 41 K HN 0.282 nan 8.250 nan 0.000 0.442 42 N N 0.207 118.925 118.700 0.030 0.000 2.515 42 N HA -0.092 4.654 4.740 0.010 0.000 0.191 42 N C 0.643 176.192 175.510 0.066 0.000 1.182 42 N CA 0.581 53.654 53.050 0.037 0.000 0.879 42 N CB 0.054 38.562 38.487 0.036 0.000 0.984 42 N HN 0.158 nan 8.380 nan 0.000 0.453 43 R N -0.804 119.763 120.500 0.113 0.000 2.362 43 R HA 0.230 4.576 4.340 0.010 0.000 0.227 43 R C -0.496 175.904 176.300 0.166 0.000 0.905 43 R CA -0.181 56.025 56.100 0.177 0.000 1.067 43 R CB 0.151 30.640 30.300 0.315 0.000 1.078 43 R HN 0.184 nan 8.270 nan 0.000 0.516 44 N N 0.959 119.727 118.700 0.114 0.000 2.392 44 N HA 0.122 4.868 4.740 0.010 0.000 0.283 44 N C 0.190 175.680 175.510 -0.033 0.000 1.003 44 N CA -0.202 52.895 53.050 0.079 0.000 0.892 44 N CB 2.220 40.768 38.487 0.103 0.000 1.193 44 N HN 0.014 nan 8.380 nan 0.000 0.487 45 R N 1.868 122.290 120.500 -0.130 0.000 2.090 45 R HA 0.003 4.349 4.340 0.010 0.000 0.228 45 R C -0.377 175.616 176.300 -0.513 0.000 1.110 45 R CA 1.337 57.204 56.100 -0.389 0.000 0.973 45 R CB 0.222 30.170 30.300 -0.587 0.000 0.869 45 R HN 0.493 nan 8.270 nan 0.000 0.440 46 Y N -0.883 119.435 120.300 0.030 0.000 2.425 46 Y HA 0.310 4.865 4.550 0.008 0.000 0.344 46 Y C 0.758 176.678 175.900 0.033 0.000 0.969 46 Y CA -1.148 56.972 58.100 0.033 0.000 1.052 46 Y CB 1.497 39.978 38.460 0.036 0.000 1.215 46 Y HN -0.184 nan 8.280 nan 0.000 0.451 47 R N 1.074 121.689 120.500 0.192 0.000 2.120 47 R HA -0.135 4.211 4.340 0.010 0.000 0.234 47 R C 0.409 176.772 176.300 0.105 0.000 1.123 47 R CA 2.123 58.292 56.100 0.114 0.000 0.975 47 R CB -0.001 30.351 30.300 0.087 0.000 0.866 47 R HN 0.875 nan 8.270 nan 0.000 0.446 48 D N -0.393 120.078 120.400 0.119 0.000 2.342 48 D HA 0.024 4.670 4.640 0.010 0.000 0.221 48 D C -0.404 175.940 176.300 0.072 0.000 1.101 48 D CA -0.075 53.972 54.000 0.079 0.000 0.837 48 D CB 0.523 41.356 40.800 0.054 0.000 0.938 48 D HN -0.010 nan 8.370 nan 0.000 0.508 49 V N 0.598 120.576 119.914 0.107 0.000 2.419 49 V HA 0.445 4.571 4.120 0.010 0.000 0.287 49 V C -0.521 175.619 176.094 0.077 0.000 1.017 49 V CA -0.581 61.768 62.300 0.081 0.000 0.844 49 V CB 1.443 33.340 31.823 0.122 0.000 1.011 49 V HN 0.077 nan 8.190 nan 0.000 0.429 50 S N 6.061 121.775 115.700 0.023 0.000 2.569 50 S HA 0.722 5.198 4.470 0.010 0.000 0.280 50 S C -2.958 171.603 174.600 -0.065 0.000 1.111 50 S CA -1.176 57.046 58.200 0.037 0.000 0.887 50 S CB 2.958 66.198 63.200 0.065 0.000 1.095 50 S HN 0.580 nan 8.310 nan 0.000 0.476 51 P HA 0.430 nan 4.420 nan 0.000 0.282 51 P C -1.041 176.242 177.300 -0.028 0.000 1.249 51 P CA -0.523 62.513 63.100 -0.107 0.000 0.806 51 P CB 0.322 32.012 31.700 -0.016 0.000 0.984 52 F N 1.207 121.173 119.950 0.027 0.000 2.506 52 F HA 0.026 4.551 4.527 -0.004 0.000 0.351 52 F C 1.935 177.705 175.800 -0.050 0.000 1.136 52 F CA 0.267 58.272 58.000 0.009 0.000 1.298 52 F CB -0.421 38.544 39.000 -0.058 0.000 1.145 52 F HN 0.304 nan 8.300 nan 0.000 0.593 53 D N 0.364 120.902 120.400 0.229 0.000 2.117 53 D HA -0.224 4.423 4.640 0.010 0.000 0.197 53 D C 2.030 178.384 176.300 0.089 0.000 0.987 53 D CA 2.120 56.204 54.000 0.140 0.000 0.829 53 D CB -0.428 40.453 40.800 0.136 0.000 0.961 53 D HN 0.795 nan 8.370 nan 0.000 0.460 54 H N 0.051 119.157 119.070 0.060 0.000 2.457 54 H HA 0.040 4.599 4.556 0.005 0.000 0.294 54 H C 1.500 176.860 175.328 0.055 0.000 1.064 54 H CA 1.759 57.799 56.048 -0.012 0.000 1.330 54 H CB -0.169 29.479 29.762 -0.190 0.000 1.395 54 H HN 0.051 nan 8.280 nan 0.000 0.541 55 S N 0.297 115.755 115.700 -0.402 0.000 2.629 55 S HA 0.138 4.614 4.470 0.010 0.000 0.236 55 S C 0.777 175.369 174.600 -0.014 0.000 1.010 55 S CA -0.773 57.359 58.200 -0.113 0.000 0.981 55 S CB -0.032 63.125 63.200 -0.072 0.000 0.919 55 S HN 0.626 nan 8.310 nan 0.000 0.514 56 R N 1.149 121.642 120.500 -0.011 0.000 2.694 56 R HA 0.331 4.678 4.340 0.010 0.000 0.268 56 R C -0.339 175.958 176.300 -0.004 0.000 1.061 56 R CA -0.508 55.592 56.100 0.001 0.000 1.133 56 R CB 0.182 30.511 30.300 0.049 0.000 1.020 56 R HN 0.121 nan 8.270 nan 0.000 0.475 57 I N 2.419 122.960 120.570 -0.048 0.000 2.395 57 I HA 0.150 4.326 4.170 0.010 0.000 0.289 57 I C 0.345 176.429 176.117 -0.054 0.000 1.023 57 I CA -0.361 60.907 61.300 -0.053 0.000 1.350 57 I CB 1.239 39.178 38.000 -0.103 0.000 1.409 57 I HN 0.655 nan 8.210 nan 0.000 0.507 58 K N 6.609 127.011 120.400 0.004 0.000 2.185 58 K HA 0.540 4.866 4.320 0.010 0.000 0.269 58 K C -0.628 176.001 176.600 0.048 0.000 0.987 58 K CA -0.720 55.588 56.287 0.034 0.000 0.865 58 K CB 1.856 34.408 32.500 0.086 0.000 1.090 58 K HN 0.403 nan 8.250 nan 0.000 0.450 59 L N 3.035 124.257 121.223 -0.003 0.000 2.417 59 L HA 0.135 4.481 4.340 0.010 0.000 0.268 59 L C 0.511 177.469 176.870 0.147 0.000 1.158 59 L CA -0.263 54.565 54.840 -0.020 0.000 0.819 59 L CB 0.231 42.245 42.059 -0.075 0.000 1.112 59 L HN 0.596 nan 8.230 nan 0.000 0.458 60 H N 2.599 121.675 119.070 0.011 0.000 2.799 60 H HA 0.151 4.711 4.556 0.006 0.000 0.225 60 H C -0.450 174.892 175.328 0.024 0.000 1.904 60 H CA -0.504 55.558 56.048 0.024 0.000 1.344 60 H CB 0.066 29.855 29.762 0.045 0.000 1.744 60 H HN 0.502 nan 8.280 nan 0.000 0.542 61 Q N -0.208 119.665 119.800 0.121 0.000 2.418 61 Q HA 0.254 4.600 4.340 0.010 0.000 0.282 61 Q C -0.120 175.909 176.000 0.049 0.000 1.044 61 Q CA -0.999 54.848 55.803 0.073 0.000 0.813 61 Q CB 1.680 30.450 28.738 0.053 0.000 1.428 61 Q HN 0.091 nan 8.270 nan 0.000 0.402 62 E N 1.306 121.530 120.200 0.040 0.000 2.046 62 E HA -0.179 4.177 4.350 0.010 0.000 0.190 62 E C 0.924 177.540 176.600 0.027 0.000 0.982 62 E CA 1.223 57.641 56.400 0.030 0.000 0.800 62 E CB -0.030 29.686 29.700 0.026 0.000 0.756 62 E HN 0.844 nan 8.360 nan 0.000 0.449 63 D N 1.073 121.489 120.400 0.028 0.000 2.182 63 D HA -0.171 4.475 4.640 0.010 0.000 0.193 63 D C 0.441 176.753 176.300 0.021 0.000 0.999 63 D CA 1.109 55.124 54.000 0.027 0.000 0.850 63 D CB 0.173 40.994 40.800 0.035 0.000 0.994 63 D HN -0.006 nan 8.370 nan 0.000 0.450 64 N N -0.316 118.389 118.700 0.009 0.000 2.519 64 N HA 0.034 4.780 4.740 0.010 0.000 0.291 64 N C -1.258 174.240 175.510 -0.021 0.000 1.107 64 N CA -0.416 52.636 53.050 0.004 0.000 0.904 64 N CB 1.650 40.138 38.487 0.001 0.000 1.500 64 N HN -0.012 nan 8.380 nan 0.000 0.510 65 D N 1.681 122.093 120.400 0.019 0.000 2.319 65 D HA -0.022 4.624 4.640 0.010 0.000 0.230 65 D C -0.024 176.279 176.300 0.006 0.000 1.094 65 D CA 0.058 54.064 54.000 0.011 0.000 0.856 65 D CB -0.449 40.379 40.800 0.048 0.000 0.915 65 D HN 0.395 nan 8.370 nan 0.000 0.517 66 Y N 0.961 121.202 120.300 -0.098 0.000 2.316 66 Y HA 0.463 5.029 4.550 0.026 0.000 0.331 66 Y C -0.597 175.229 175.900 -0.122 0.000 1.083 66 Y CA -0.986 57.061 58.100 -0.088 0.000 1.206 66 Y CB 0.532 38.957 38.460 -0.059 0.000 1.195 66 Y HN 0.022 nan 8.280 nan 0.000 0.497 67 I N 6.399 126.289 120.570 -1.133 0.000 2.692 67 I HA 0.244 4.420 4.170 0.010 0.000 0.293 67 I C -1.270 174.231 176.117 -1.026 0.000 1.200 67 I CA -0.839 59.937 61.300 -0.872 0.000 1.036 67 I CB 1.538 39.299 38.000 -0.399 0.000 1.258 67 I HN 0.645 nan 8.210 nan 0.000 0.421 68 N N 6.550 124.857 118.700 -0.655 0.000 2.498 68 N HA 0.427 5.173 4.740 0.010 0.000 0.277 68 N C -1.131 174.264 175.510 -0.192 0.000 1.208 68 N CA 0.325 53.202 53.050 -0.288 0.000 1.029 68 N CB 0.221 38.682 38.487 -0.044 0.000 1.403 68 N HN 0.663 nan 8.380 nan 0.000 0.500 69 A N 1.575 124.278 122.820 -0.195 0.000 2.574 69 A HA 0.654 4.980 4.320 0.010 0.000 0.297 69 A C -0.995 176.534 177.584 -0.092 0.000 1.062 69 A CA -0.645 51.314 52.037 -0.131 0.000 0.686 69 A CB 1.232 20.134 19.000 -0.164 0.000 1.285 69 A HN 0.350 nan 8.150 nan 0.000 0.403 70 S N 0.417 116.085 115.700 -0.053 0.000 2.526 70 S HA 0.633 5.109 4.470 0.010 0.000 0.293 70 S C -1.062 173.545 174.600 0.011 0.000 1.092 70 S CA -0.517 57.673 58.200 -0.016 0.000 0.980 70 S CB 1.597 64.793 63.200 -0.007 0.000 1.048 70 S HN 1.096 nan 8.310 nan 0.000 0.483 71 L N 3.910 125.151 121.223 0.030 0.000 2.257 71 L HA 0.515 4.862 4.340 0.010 0.000 0.290 71 L C -1.156 175.698 176.870 -0.026 0.000 1.044 71 L CA -0.272 54.572 54.840 0.007 0.000 0.810 71 L CB 0.103 42.162 42.059 0.000 0.000 1.193 71 L HN 0.505 nan 8.230 nan 0.000 0.425 72 I N 5.432 125.963 120.570 -0.065 0.000 2.291 72 I HA 0.278 4.454 4.170 0.010 0.000 0.290 72 I C 0.140 176.025 176.117 -0.386 0.000 1.050 72 I CA -0.238 60.914 61.300 -0.247 0.000 1.245 72 I CB 0.665 38.685 38.000 0.033 0.000 1.405 72 I HN 0.647 nan 8.210 nan 0.000 0.478 73 K N 7.509 127.365 120.400 -0.906 0.000 2.334 73 K HA 0.402 4.728 4.320 0.010 0.000 0.265 73 K C -0.682 175.679 176.600 -0.398 0.000 1.039 73 K CA -0.641 55.340 56.287 -0.510 0.000 0.920 73 K CB 0.752 33.039 32.500 -0.356 0.000 1.160 73 K HN 0.367 nan 8.250 nan 0.000 0.451 74 M N 4.210 123.718 119.600 -0.154 0.000 2.261 74 M HA 0.116 4.602 4.480 0.010 0.000 0.349 74 M C 0.589 176.883 176.300 -0.010 0.000 1.305 74 M CA 0.197 55.484 55.300 -0.022 0.000 1.240 74 M CB 0.404 33.049 32.600 0.076 0.000 1.394 74 M HN 0.628 nan 8.290 nan 0.000 0.438 75 E N 1.599 121.811 120.200 0.019 0.000 2.033 75 E HA -0.244 4.112 4.350 0.010 0.000 0.199 75 E C 1.458 178.070 176.600 0.021 0.000 1.011 75 E CA 1.599 58.013 56.400 0.024 0.000 0.815 75 E CB 0.130 29.864 29.700 0.056 0.000 0.755 75 E HN 0.696 nan 8.360 nan 0.000 0.451 76 E N 0.236 120.458 120.200 0.036 0.000 2.077 76 E HA -0.182 4.174 4.350 0.010 0.000 0.193 76 E C 1.963 178.574 176.600 0.019 0.000 0.989 76 E CA 0.950 57.368 56.400 0.029 0.000 0.800 76 E CB -0.055 29.668 29.700 0.039 0.000 0.746 76 E HN 0.228 nan 8.360 nan 0.000 0.452 77 A N 0.212 123.045 122.820 0.023 0.000 2.168 77 A HA -0.110 4.216 4.320 0.010 0.000 0.215 77 A C 0.746 178.321 177.584 -0.015 0.000 1.152 77 A CA 0.800 52.846 52.037 0.014 0.000 0.716 77 A CB -0.154 18.869 19.000 0.037 0.000 0.794 77 A HN 0.416 nan 8.150 nan 0.000 0.465 78 Q N -1.876 117.909 119.800 -0.025 0.000 2.468 78 Q HA -0.212 4.134 4.340 0.010 0.000 0.289 78 Q C -0.033 175.910 176.000 -0.095 0.000 1.299 78 Q CA 1.143 56.916 55.803 -0.050 0.000 0.838 78 Q CB -1.429 27.286 28.738 -0.039 0.000 1.195 78 Q HN 0.782 nan 8.270 nan 0.000 0.456 79 R N -0.233 120.188 120.500 -0.130 0.000 2.651 79 R HA 0.621 4.967 4.340 0.010 0.000 0.278 79 R C -1.383 174.711 176.300 -0.343 0.000 1.010 79 R CA -0.361 55.579 56.100 -0.266 0.000 0.896 79 R CB 1.935 32.033 30.300 -0.336 0.000 1.211 79 R HN 0.049 nan 8.270 nan 0.000 0.456 80 S N 1.998 117.443 115.700 -0.425 0.000 2.532 80 S HA 0.647 5.123 4.470 0.010 0.000 0.301 80 S C -1.679 172.643 174.600 -0.463 0.000 1.083 80 S CA -0.470 57.531 58.200 -0.332 0.000 1.025 80 S CB 1.048 64.132 63.200 -0.192 0.000 1.056 80 S HN 0.431 nan 8.310 nan 0.000 0.494 81 Y N 0.630 120.886 120.300 -0.075 0.000 2.553 81 Y HA 0.566 5.121 4.550 0.008 0.000 0.347 81 Y C -0.469 175.404 175.900 -0.046 0.000 1.019 81 Y CA -1.205 56.876 58.100 -0.033 0.000 1.032 81 Y CB 0.892 39.359 38.460 0.012 0.000 1.284 81 Y HN 0.347 nan 8.280 nan 0.000 0.466 82 I N 3.953 124.597 120.570 0.123 0.000 2.355 82 I HA 0.283 4.459 4.170 0.010 0.000 0.288 82 I C -0.953 175.192 176.117 0.047 0.000 0.999 82 I CA -0.801 60.520 61.300 0.034 0.000 1.163 82 I CB 0.985 38.958 38.000 -0.046 0.000 1.316 82 I HN 0.425 nan 8.210 nan 0.000 0.454 83 L N 5.860 127.103 121.223 0.033 0.000 2.296 83 L HA 0.612 4.959 4.340 0.010 0.000 0.286 83 L C 0.359 177.229 176.870 -0.000 0.000 1.023 83 L CA 0.187 55.041 54.840 0.024 0.000 0.812 83 L CB 1.735 43.803 42.059 0.015 0.000 1.223 83 L HN 0.622 nan 8.230 nan 0.000 0.421 84 T N 1.686 116.254 114.554 0.022 0.000 2.864 84 T HA 0.471 4.827 4.350 0.010 0.000 0.299 84 T C -1.003 173.709 174.700 0.020 0.000 1.166 84 T CA -0.676 61.423 62.100 -0.002 0.000 1.007 84 T CB 1.347 70.201 68.868 -0.022 0.000 1.219 84 T HN 0.646 nan 8.240 nan 0.000 0.506 85 Q N 1.108 120.893 119.800 -0.025 0.000 2.396 85 Q HA 0.576 4.922 4.340 0.010 0.000 0.221 85 Q C 0.571 176.476 176.000 -0.158 0.000 1.025 85 Q CA -0.832 54.955 55.803 -0.026 0.000 0.946 85 Q CB 0.142 28.866 28.738 -0.023 0.000 1.224 85 Q HN 0.746 nan 8.270 nan 0.000 0.539 86 G N 1.688 110.410 108.800 -0.130 0.000 2.365 86 G HA2 0.302 4.268 3.960 0.010 0.000 0.249 86 G HA3 0.302 4.268 3.960 0.010 0.000 0.249 86 G C -2.369 172.307 174.900 -0.373 0.000 1.288 86 G CA -1.006 43.904 45.100 -0.316 0.000 0.887 86 G HN 0.454 nan 8.290 nan 0.000 0.524 87 P HA 0.039 nan 4.420 nan 0.000 0.266 87 P C 0.091 177.251 177.300 -0.234 0.000 1.193 87 P CA 0.134 62.951 63.100 -0.472 0.000 0.770 87 P CB 0.648 31.869 31.700 -0.797 0.000 0.836 88 L N 5.376 126.502 121.223 -0.162 0.000 2.400 88 L HA 0.326 4.672 4.340 0.010 0.000 0.264 88 L C -1.246 175.582 176.870 -0.070 0.000 1.061 88 L CA -2.036 52.744 54.840 -0.101 0.000 0.799 88 L CB 0.845 42.857 42.059 -0.079 0.000 1.240 88 L HN 0.280 nan 8.230 nan 0.000 0.461 89 P HA -0.146 nan 4.420 nan 0.000 0.218 89 P C 0.512 177.801 177.300 -0.018 0.000 1.146 89 P CA 1.169 64.259 63.100 -0.016 0.000 0.813 89 P CB 0.030 31.721 31.700 -0.015 0.000 0.778 90 N N -2.012 116.664 118.700 -0.038 0.000 2.280 90 N HA 0.003 4.750 4.740 0.010 0.000 0.192 90 N C 0.670 176.076 175.510 -0.172 0.000 1.109 90 N CA 0.848 53.862 53.050 -0.060 0.000 0.855 90 N CB -0.747 37.732 38.487 -0.014 0.000 0.974 90 N HN 0.150 nan 8.380 nan 0.000 0.482 91 T N -4.119 110.341 114.554 -0.157 0.000 3.132 91 T HA 0.232 4.588 4.350 0.010 0.000 0.274 91 T C 1.471 176.039 174.700 -0.220 0.000 1.011 91 T CA -0.275 61.695 62.100 -0.216 0.000 0.899 91 T CB -0.907 67.973 68.868 0.020 0.000 1.089 91 T HN 0.094 nan 8.240 nan 0.000 0.543 92 C N 1.572 120.765 119.300 -0.179 0.000 2.425 92 C HA 0.158 4.624 4.460 0.010 0.000 0.277 92 C C 3.039 177.840 174.990 -0.316 0.000 1.280 92 C CA 0.954 59.862 59.018 -0.182 0.000 1.744 92 C CB -1.321 26.472 27.740 0.089 0.000 1.989 92 C HN 0.781 nan 8.230 nan 0.000 0.491 93 G N -0.655 108.002 108.800 -0.237 0.000 2.408 93 G HA2 -0.165 3.801 3.960 0.010 0.000 0.217 93 G HA3 -0.165 3.801 3.960 0.010 0.000 0.217 93 G C 1.118 175.988 174.900 -0.050 0.000 1.150 93 G CA 0.701 45.702 45.100 -0.165 0.000 0.776 93 G HN 0.727 nan 8.290 nan 0.000 0.542 94 H N -1.092 117.955 119.070 -0.039 0.000 2.321 94 H HA -0.055 4.511 4.556 0.017 0.000 0.300 94 H C 2.226 177.484 175.328 -0.116 0.000 1.087 94 H CA 1.111 57.122 56.048 -0.061 0.000 1.319 94 H CB -0.170 29.551 29.762 -0.067 0.000 1.379 94 H HN 0.353 nan 8.280 nan 0.000 0.501 95 F N 0.559 120.371 119.950 -0.230 0.000 2.065 95 F HA -0.279 4.253 4.527 0.008 0.000 0.298 95 F C 1.682 177.210 175.800 -0.454 0.000 1.112 95 F CA 1.559 59.285 58.000 -0.457 0.000 1.212 95 F CB -0.481 38.061 39.000 -0.763 0.000 0.975 95 F HN 0.127 nan 8.300 nan 0.000 0.476 96 W N 0.791 122.061 121.300 -0.050 0.000 2.425 96 W HA -0.085 4.583 4.660 0.012 0.000 0.277 96 W C 2.549 179.030 176.519 -0.063 0.000 1.231 96 W CA 1.066 58.359 57.345 -0.087 0.000 1.248 96 W CB -0.429 28.940 29.460 -0.151 0.000 1.117 96 W HN 0.154 nan 8.180 nan 0.000 0.568 97 E N 0.707 120.976 120.200 0.114 0.000 2.077 97 E HA -0.285 4.071 4.350 0.010 0.000 0.193 97 E C 2.132 178.744 176.600 0.020 0.000 0.989 97 E CA 1.531 57.989 56.400 0.097 0.000 0.800 97 E CB -0.317 29.424 29.700 0.067 0.000 0.746 97 E HN 0.304 nan 8.360 nan 0.000 0.452 98 M N 0.276 119.800 119.600 -0.128 0.000 2.086 98 M HA -0.158 4.328 4.480 0.010 0.000 0.261 98 M C 2.108 178.280 176.300 -0.212 0.000 1.067 98 M CA 1.339 56.502 55.300 -0.228 0.000 1.116 98 M CB 0.023 32.417 32.600 -0.343 0.000 1.348 98 M HN 0.061 nan 8.290 nan 0.000 0.407 99 V N 0.151 119.911 119.914 -0.256 0.000 2.332 99 V HA -0.326 3.800 4.120 0.010 0.000 0.248 99 V C 2.144 178.246 176.094 0.014 0.000 1.055 99 V CA 2.272 64.485 62.300 -0.145 0.000 1.038 99 V CB -1.107 30.700 31.823 -0.027 0.000 0.651 99 V HN 0.768 nan 8.190 nan 0.000 0.450 100 W N 1.243 122.535 121.300 -0.013 0.000 2.378 100 W HA -0.155 4.509 4.660 0.007 0.000 0.313 100 W C 2.374 178.867 176.519 -0.044 0.000 1.197 100 W CA 2.047 59.396 57.345 0.007 0.000 1.304 100 W CB -0.266 29.215 29.460 0.035 0.000 1.148 100 W HN 0.370 nan 8.180 nan 0.000 0.494 101 E N -0.236 120.024 120.200 0.100 0.000 2.153 101 E HA -0.240 4.116 4.350 0.010 0.000 0.194 101 E C 1.910 178.424 176.600 -0.144 0.000 0.988 101 E CA 1.014 57.369 56.400 -0.074 0.000 0.811 101 E CB -0.251 29.205 29.700 -0.408 0.000 0.746 101 E HN 0.222 nan 8.360 nan 0.000 0.466 102 Q N 0.247 119.956 119.800 -0.153 0.000 2.403 102 Q HA 0.054 4.401 4.340 0.010 0.000 0.203 102 Q C 0.002 175.931 176.000 -0.118 0.000 0.932 102 Q CA 0.205 55.937 55.803 -0.119 0.000 0.945 102 Q CB 0.382 29.044 28.738 -0.128 0.000 1.045 102 Q HN 0.211 nan 8.270 nan 0.000 0.511 103 K N 0.385 120.678 120.400 -0.177 0.000 3.069 103 K HA -0.113 4.213 4.320 0.010 0.000 0.267 103 K C -0.515 176.013 176.600 -0.120 0.000 1.082 103 K CA 0.344 56.513 56.287 -0.198 0.000 0.782 103 K CB -1.804 30.609 32.500 -0.145 0.000 1.230 103 K HN 0.092 nan 8.250 nan 0.000 0.488 104 S N 0.189 115.823 115.700 -0.109 0.000 2.572 104 S HA 0.145 4.621 4.470 0.010 0.000 0.279 104 S C 1.249 175.798 174.600 -0.085 0.000 1.341 104 S CA -0.316 57.840 58.200 -0.074 0.000 1.043 104 S CB 1.609 64.767 63.200 -0.071 0.000 0.887 104 S HN 0.434 nan 8.310 nan 0.000 0.516 105 R N 1.591 122.015 120.500 -0.126 0.000 2.225 105 R HA 0.283 4.630 4.340 0.010 0.000 0.194 105 R C 0.617 176.891 176.300 -0.043 0.000 0.957 105 R CA 0.721 56.687 56.100 -0.224 0.000 1.042 105 R CB -0.114 29.779 30.300 -0.678 0.000 1.004 105 R HN 0.671 nan 8.270 nan 0.000 0.509 106 G N -0.540 108.282 108.800 0.037 0.000 2.574 106 G HA2 0.587 4.553 3.960 0.010 0.000 0.299 106 G HA3 0.587 4.553 3.960 0.010 0.000 0.299 106 G C -1.757 173.248 174.900 0.176 0.000 1.298 106 G CA -0.515 44.689 45.100 0.174 0.000 0.952 106 G HN -0.001 nan 8.290 nan 0.000 0.477 107 V N 0.797 120.858 119.914 0.246 0.000 2.531 107 V HA 0.469 4.595 4.120 0.010 0.000 0.301 107 V C -0.451 175.703 176.094 0.101 0.000 1.034 107 V CA -0.674 61.757 62.300 0.218 0.000 0.865 107 V CB 1.753 33.833 31.823 0.428 0.000 0.995 107 V HN 0.570 nan 8.190 nan 0.000 0.424 108 V N 6.157 126.071 119.914 -0.001 0.000 2.347 108 V HA 0.495 4.621 4.120 0.010 0.000 0.280 108 V C -0.069 175.843 176.094 -0.302 0.000 1.021 108 V CA -0.318 61.900 62.300 -0.136 0.000 0.847 108 V CB 1.517 33.128 31.823 -0.353 0.000 0.990 108 V HN 0.900 nan 8.190 nan 0.000 0.444 109 M N 5.882 125.271 119.600 -0.351 0.000 2.167 109 M HA 0.512 4.998 4.480 0.010 0.000 0.333 109 M C -0.498 175.681 176.300 -0.202 0.000 1.030 109 M CA -0.408 54.550 55.300 -0.569 0.000 0.963 109 M CB 1.230 33.489 32.600 -0.569 0.000 1.589 109 M HN 0.575 nan 8.290 nan 0.000 0.431 110 L N 4.321 125.371 121.223 -0.288 0.000 2.808 110 L HA 0.272 4.618 4.340 0.010 0.000 0.246 110 L C 0.341 177.159 176.870 -0.087 0.000 1.153 110 L CA -0.409 54.332 54.840 -0.165 0.000 0.956 110 L CB -0.556 41.226 42.059 -0.462 0.000 1.270 110 L HN 0.706 nan 8.230 nan 0.000 0.528 111 N N 0.288 118.993 118.700 0.008 0.000 3.002 111 N HA 0.479 5.225 4.740 0.010 0.000 0.331 111 N C -0.620 175.077 175.510 0.311 0.000 1.384 111 N CA -0.804 52.304 53.050 0.095 0.000 0.780 111 N CB 1.381 39.899 38.487 0.051 0.000 1.492 111 N HN -0.084 nan 8.380 nan 0.000 0.608 112 R N -0.467 120.191 120.500 0.265 0.000 2.670 112 R HA 0.433 4.779 4.340 0.010 0.000 0.289 112 R C 1.062 177.507 176.300 0.241 0.000 0.965 112 R CA -0.893 55.403 56.100 0.326 0.000 0.899 112 R CB 2.179 32.619 30.300 0.234 0.000 1.173 112 R HN 0.263 nan 8.270 nan 0.000 0.456 113 V N 1.970 122.036 119.914 0.253 0.000 2.380 113 V HA -0.219 3.907 4.120 0.010 0.000 0.251 113 V C 0.965 177.123 176.094 0.107 0.000 1.063 113 V CA 1.765 64.157 62.300 0.155 0.000 1.055 113 V CB -0.282 31.589 31.823 0.081 0.000 0.657 113 V HN 0.670 nan 8.190 nan 0.000 0.455 114 M N 0.299 119.965 119.600 0.110 0.000 2.044 114 M HA 0.391 4.877 4.480 0.010 0.000 0.333 114 M C -0.594 175.762 176.300 0.093 0.000 1.004 114 M CA 0.261 55.611 55.300 0.083 0.000 0.954 114 M CB 1.406 34.044 32.600 0.063 0.000 1.468 114 M HN 0.186 nan 8.290 nan 0.000 0.414 115 E N 3.600 123.854 120.200 0.090 0.000 2.187 115 E HA 0.252 4.608 4.350 0.010 0.000 0.268 115 E C -0.392 176.257 176.600 0.081 0.000 0.896 115 E CA -0.794 55.661 56.400 0.091 0.000 0.766 115 E CB 1.491 31.249 29.700 0.096 0.000 1.142 115 E HN 0.554 nan 8.360 nan 0.000 0.408 116 K N 1.717 122.162 120.400 0.075 0.000 3.078 116 K HA -0.345 3.981 4.320 0.010 0.000 0.261 116 K C 0.596 177.231 176.600 0.059 0.000 0.947 116 K CA 1.026 57.353 56.287 0.066 0.000 0.702 116 K CB -2.352 30.193 32.500 0.075 0.000 1.318 116 K HN 0.983 nan 8.250 nan 0.000 0.473 117 G N -0.828 108.004 108.800 0.054 0.000 3.206 117 G HA2 -0.397 3.570 3.960 0.010 0.000 0.217 117 G HA3 -0.397 3.570 3.960 0.010 0.000 0.217 117 G C 0.186 175.114 174.900 0.047 0.000 1.350 117 G CA 0.435 45.562 45.100 0.045 0.000 0.836 117 G HN 0.953 nan 8.290 nan 0.000 0.548 118 S N 0.929 116.662 115.700 0.055 0.000 2.576 118 S HA 0.553 5.029 4.470 0.010 0.000 0.276 118 S C 0.640 175.276 174.600 0.060 0.000 1.339 118 S CA -0.427 57.807 58.200 0.057 0.000 1.039 118 S CB 0.305 63.547 63.200 0.071 0.000 0.902 118 S HN 0.613 nan 8.310 nan 0.000 0.516 119 L N 5.594 126.844 121.223 0.046 0.000 2.363 119 L HA 0.273 4.619 4.340 0.010 0.000 0.286 119 L C 1.185 178.083 176.870 0.047 0.000 1.106 119 L CA -0.076 54.790 54.840 0.043 0.000 0.859 119 L CB 0.376 42.447 42.059 0.020 0.000 1.223 119 L HN 0.734 nan 8.230 nan 0.000 0.446 120 K N 1.721 122.166 120.400 0.074 0.000 2.476 120 K HA 0.169 4.496 4.320 0.010 0.000 0.196 120 K C -0.249 176.390 176.600 0.066 0.000 1.025 120 K CA 0.015 56.354 56.287 0.088 0.000 1.138 120 K CB 0.195 32.770 32.500 0.125 0.000 0.860 120 K HN 0.593 nan 8.250 nan 0.000 0.515 121 C N -0.703 118.630 119.300 0.054 0.000 3.268 121 C HA 0.488 4.954 4.460 0.010 0.000 0.374 121 C C -1.197 173.822 174.990 0.049 0.000 1.126 121 C CA -1.017 58.034 59.018 0.056 0.000 1.162 121 C CB 0.693 28.525 27.740 0.153 0.000 1.503 121 C HN 0.383 nan 8.230 nan 0.000 0.538 122 A N 2.935 125.775 122.820 0.033 0.000 2.302 122 A HA 0.633 4.959 4.320 0.010 0.000 0.285 122 A C -0.098 177.503 177.584 0.030 0.000 1.105 122 A CA -0.055 51.994 52.037 0.019 0.000 0.816 122 A CB 0.513 19.518 19.000 0.008 0.000 1.067 122 A HN 0.983 nan 8.150 nan 0.000 0.489 123 Q N 1.241 120.973 119.800 -0.113 0.000 2.513 123 Q HA 0.212 4.559 4.340 0.010 0.000 0.227 123 Q C -0.265 175.590 176.000 -0.241 0.000 1.257 123 Q CA 0.343 55.910 55.803 -0.392 0.000 0.915 123 Q CB -0.634 27.860 28.738 -0.407 0.000 1.507 123 Q HN 0.705 nan 8.270 nan 0.000 0.543 124 Y N 1.190 121.435 120.300 -0.092 0.000 2.471 124 Y HA 0.330 4.888 4.550 0.013 0.000 0.286 124 Y C -0.653 175.578 175.900 0.552 0.000 1.188 124 Y CA -1.170 57.062 58.100 0.220 0.000 1.286 124 Y CB -0.407 38.077 38.460 0.039 0.000 1.072 124 Y HN 0.391 nan 8.280 nan 0.000 0.517 125 W N -0.388 120.860 121.300 -0.087 0.000 2.950 125 W HA 0.797 5.462 4.660 0.008 0.000 0.340 125 W C -3.324 173.142 176.519 -0.087 0.000 1.139 125 W CA -3.354 53.962 57.345 -0.050 0.000 1.188 125 W CB 0.583 29.867 29.460 -0.294 0.000 1.426 125 W HN -0.342 nan 8.180 nan 0.000 0.531 126 P HA 0.109 nan 4.420 nan 0.000 0.271 126 P C 0.074 177.339 177.300 -0.059 0.000 1.216 126 P CA 0.079 63.127 63.100 -0.085 0.000 0.776 126 P CB 1.096 32.780 31.700 -0.027 0.000 0.881 127 Q N 0.991 120.710 119.800 -0.135 0.000 2.384 127 Q HA 0.102 4.448 4.340 0.010 0.000 0.207 127 Q C -0.027 175.970 176.000 -0.005 0.000 0.904 127 Q CA 0.707 56.476 55.803 -0.056 0.000 0.933 127 Q CB 0.302 28.967 28.738 -0.122 0.000 1.077 127 Q HN 0.462 nan 8.270 nan 0.000 0.522 128 K N -0.109 120.277 120.400 -0.024 0.000 2.468 128 K HA 0.204 4.530 4.320 0.010 0.000 0.252 128 K C -0.343 176.246 176.600 -0.018 0.000 0.932 128 K CA -0.397 55.880 56.287 -0.017 0.000 0.794 128 K CB 1.923 34.405 32.500 -0.031 0.000 1.241 128 K HN -0.184 nan 8.250 nan 0.000 0.428 129 E N 1.575 121.769 120.200 -0.010 0.000 2.070 129 E HA -0.247 4.109 4.350 0.010 0.000 0.197 129 E C 1.376 177.961 176.600 -0.025 0.000 1.004 129 E CA 1.667 58.059 56.400 -0.014 0.000 0.805 129 E CB 0.166 29.860 29.700 -0.010 0.000 0.744 129 E HN 0.596 nan 8.360 nan 0.000 0.451 130 E N 0.916 121.099 120.200 -0.027 0.000 2.511 130 E HA -0.110 4.246 4.350 0.010 0.000 0.196 130 E C -0.070 176.503 176.600 -0.044 0.000 1.066 130 E CA 0.613 56.993 56.400 -0.033 0.000 0.871 130 E CB 0.030 29.712 29.700 -0.029 0.000 0.863 130 E HN 0.097 nan 8.360 nan 0.000 0.520 131 K N 2.692 123.061 120.400 -0.052 0.000 2.606 131 K HA 0.087 4.413 4.320 0.010 0.000 0.196 131 K C -0.002 176.547 176.600 -0.085 0.000 1.048 131 K CA -0.380 55.866 56.287 -0.069 0.000 1.017 131 K CB 0.889 33.345 32.500 -0.073 0.000 1.413 131 K HN 0.164 nan 8.250 nan 0.000 0.568 132 E N 2.682 122.829 120.200 -0.088 0.000 2.409 132 E HA 0.092 4.448 4.350 0.010 0.000 0.257 132 E C -0.466 176.038 176.600 -0.161 0.000 1.150 132 E CA 0.063 56.398 56.400 -0.107 0.000 0.942 132 E CB 0.885 30.527 29.700 -0.096 0.000 0.979 132 E HN 0.246 nan 8.360 nan 0.000 0.447 133 M N 1.444 120.914 119.600 -0.217 0.000 2.383 133 M HA 0.456 4.942 4.480 0.010 0.000 0.325 133 M C -0.468 175.520 176.300 -0.519 0.000 1.092 133 M CA -0.629 54.435 55.300 -0.393 0.000 0.961 133 M CB 1.752 34.073 32.600 -0.464 0.000 1.672 133 M HN 0.402 nan 8.290 nan 0.000 0.438 134 I N 2.708 122.936 120.570 -0.569 0.000 2.418 134 I HA 0.344 4.520 4.170 0.010 0.000 0.287 134 I C -1.318 174.459 176.117 -0.566 0.000 1.008 134 I CA -0.475 60.560 61.300 -0.442 0.000 1.104 134 I CB 1.417 39.283 38.000 -0.222 0.000 1.264 134 I HN 0.547 nan 8.210 nan 0.000 0.438 135 F N 5.056 124.997 119.950 -0.014 0.000 2.309 135 F HA 0.285 4.819 4.527 0.012 0.000 0.366 135 F C 1.394 177.194 175.800 -0.001 0.000 1.104 135 F CA -0.486 57.523 58.000 0.015 0.000 1.179 135 F CB 0.613 39.657 39.000 0.073 0.000 1.437 135 F HN 0.502 nan 8.300 nan 0.000 0.528 136 E N 1.521 121.766 120.200 0.075 0.000 2.058 136 E HA -0.252 4.104 4.350 0.010 0.000 0.194 136 E C 1.947 178.589 176.600 0.070 0.000 0.997 136 E CA 2.052 58.478 56.400 0.044 0.000 0.801 136 E CB 0.068 29.776 29.700 0.013 0.000 0.746 136 E HN 0.687 nan 8.360 nan 0.000 0.450 137 D N -0.799 119.656 120.400 0.092 0.000 2.149 137 D HA -0.167 4.479 4.640 0.010 0.000 0.198 137 D C 1.674 178.036 176.300 0.104 0.000 0.990 137 D CA 1.948 56.002 54.000 0.091 0.000 0.839 137 D CB -0.644 40.209 40.800 0.088 0.000 0.948 137 D HN 0.324 nan 8.370 nan 0.000 0.460 138 T N -3.855 110.775 114.554 0.126 0.000 3.054 138 T HA 0.108 4.464 4.350 0.010 0.000 0.255 138 T C 0.620 175.354 174.700 0.057 0.000 1.035 138 T CA -0.013 62.149 62.100 0.104 0.000 0.941 138 T CB -0.683 68.261 68.868 0.127 0.000 1.026 138 T HN 0.327 nan 8.240 nan 0.000 0.533 139 N N 0.784 119.520 118.700 0.060 0.000 2.727 139 N HA -0.125 4.621 4.740 0.010 0.000 0.251 139 N C -1.131 174.364 175.510 -0.024 0.000 1.040 139 N CA 0.047 53.102 53.050 0.007 0.000 0.712 139 N CB -0.965 37.505 38.487 -0.028 0.000 0.912 139 N HN 0.540 nan 8.380 nan 0.000 0.545 140 L N 0.437 121.697 121.223 0.061 0.000 2.354 140 L HA 0.526 4.872 4.340 0.010 0.000 0.264 140 L C -0.083 176.843 176.870 0.093 0.000 1.008 140 L CA -0.761 54.107 54.840 0.046 0.000 0.819 140 L CB 2.131 44.261 42.059 0.118 0.000 1.339 140 L HN 0.041 nan 8.230 nan 0.000 0.420 141 K N 2.089 122.492 120.400 0.005 0.000 2.324 141 K HA 0.696 5.022 4.320 0.010 0.000 0.253 141 K C -1.878 174.689 176.600 -0.055 0.000 0.932 141 K CA -0.687 55.573 56.287 -0.045 0.000 0.799 141 K CB 2.179 34.636 32.500 -0.071 0.000 1.154 141 K HN 0.392 nan 8.250 nan 0.000 0.425 142 L N 2.714 123.879 121.223 -0.096 0.000 2.409 142 L HA 0.508 4.854 4.340 0.010 0.000 0.272 142 L C -1.480 175.322 176.870 -0.113 0.000 0.980 142 L CA 0.132 54.885 54.840 -0.147 0.000 0.826 142 L CB 2.197 44.130 42.059 -0.209 0.000 1.268 142 L HN 0.650 nan 8.230 nan 0.000 0.407 143 T N 5.213 119.713 114.554 -0.089 0.000 2.861 143 T HA 0.469 4.825 4.350 0.010 0.000 0.287 143 T C -0.957 173.724 174.700 -0.033 0.000 1.003 143 T CA -0.403 61.663 62.100 -0.056 0.000 0.977 143 T CB 1.540 70.381 68.868 -0.045 0.000 0.996 143 T HN 0.539 nan 8.240 nan 0.000 0.448 144 L N 4.768 125.985 121.223 -0.010 0.000 2.361 144 L HA 0.323 4.669 4.340 0.010 0.000 0.278 144 L C 0.552 177.422 176.870 -0.001 0.000 1.113 144 L CA 0.046 54.893 54.840 0.013 0.000 0.849 144 L CB -0.181 41.905 42.059 0.044 0.000 1.155 144 L HN 0.590 nan 8.230 nan 0.000 0.452 145 I N 2.440 123.007 120.570 -0.005 0.000 2.628 145 I HA 0.167 4.343 4.170 0.010 0.000 0.255 145 I C 0.789 176.902 176.117 -0.006 0.000 1.119 145 I CA 1.034 62.329 61.300 -0.007 0.000 1.448 145 I CB -0.943 37.051 38.000 -0.009 0.000 1.133 145 I HN 0.801 nan 8.210 nan 0.000 0.438 146 S N 0.787 116.482 115.700 -0.008 0.000 2.595 146 S HA 0.562 5.038 4.470 0.010 0.000 0.270 146 S C -1.162 173.430 174.600 -0.013 0.000 1.145 146 S CA -0.916 57.279 58.200 -0.009 0.000 0.825 146 S CB 2.235 65.427 63.200 -0.012 0.000 1.107 146 S HN 0.296 nan 8.310 nan 0.000 0.461 147 E N 0.130 120.323 120.200 -0.012 0.000 2.321 147 E HA 0.578 4.934 4.350 0.010 0.000 0.278 147 E C -2.162 174.420 176.600 -0.030 0.000 0.902 147 E CA -0.730 55.659 56.400 -0.018 0.000 0.758 147 E CB 1.802 31.509 29.700 0.012 0.000 1.213 147 E HN 0.438 nan 8.360 nan 0.000 0.426 148 D N 3.531 123.901 120.400 -0.050 0.000 2.441 148 D HA 0.319 4.965 4.640 0.010 0.000 0.231 148 D C -0.880 175.346 176.300 -0.124 0.000 1.073 148 D CA -0.441 53.517 54.000 -0.070 0.000 0.850 148 D CB 0.806 41.571 40.800 -0.058 0.000 1.062 148 D HN 0.497 nan 8.370 nan 0.000 0.524 149 I N 4.172 124.670 120.570 -0.119 0.000 2.342 149 I HA 0.232 4.408 4.170 0.010 0.000 0.291 149 I C 0.765 176.739 176.117 -0.238 0.000 1.010 149 I CA -0.565 60.636 61.300 -0.164 0.000 1.308 149 I CB 0.774 38.720 38.000 -0.089 0.000 1.400 149 I HN 0.080 nan 8.210 nan 0.000 0.488 150 K N 3.158 123.311 120.400 -0.413 0.000 2.303 150 K HA 0.369 4.695 4.320 0.010 0.000 0.233 150 K C 1.056 177.485 176.600 -0.284 0.000 1.046 150 K CA -0.480 55.538 56.287 -0.448 0.000 0.895 150 K CB 1.458 33.377 32.500 -0.968 0.000 1.220 150 K HN 0.603 nan 8.250 nan 0.000 0.470 151 S N -0.164 115.466 115.700 -0.116 0.000 2.368 151 S HA -0.201 4.275 4.470 0.010 0.000 0.225 151 S C 1.542 176.185 174.600 0.073 0.000 1.030 151 S CA 1.636 59.855 58.200 0.032 0.000 0.999 151 S CB -0.502 62.790 63.200 0.154 0.000 0.844 151 S HN 0.678 nan 8.310 nan 0.000 0.459 152 Y N 0.129 120.374 120.300 -0.092 0.000 2.588 152 Y HA 0.618 5.174 4.550 0.010 0.000 0.247 152 Y C -0.093 175.688 175.900 -0.200 0.000 1.157 152 Y CA -2.056 55.960 58.100 -0.140 0.000 1.215 152 Y CB -0.484 37.879 38.460 -0.163 0.000 1.245 152 Y HN 0.426 nan 8.280 nan 0.000 0.534 153 Y N -2.326 117.608 120.300 -0.610 0.000 2.641 153 Y HA 0.775 5.331 4.550 0.010 0.000 0.333 153 Y C -1.508 174.256 175.900 -0.227 0.000 1.174 153 Y CA -1.822 55.990 58.100 -0.479 0.000 1.057 153 Y CB 1.011 39.141 38.460 -0.550 0.000 1.322 153 Y HN -0.107 nan 8.280 nan 0.000 0.457 154 T N 2.405 116.929 114.554 -0.050 0.000 2.886 154 T HA 0.622 4.978 4.350 0.010 0.000 0.292 154 T C -1.431 173.320 174.700 0.086 0.000 1.012 154 T CA -0.735 61.322 62.100 -0.072 0.000 0.982 154 T CB 1.794 70.651 68.868 -0.019 0.000 1.018 154 T HN 0.621 nan 8.240 nan 0.000 0.451 155 V N 4.162 124.075 119.914 -0.002 0.000 2.384 155 V HA 0.544 4.670 4.120 0.010 0.000 0.287 155 V C 0.034 176.052 176.094 -0.127 0.000 1.020 155 V CA -0.793 61.450 62.300 -0.095 0.000 0.850 155 V CB 1.329 33.111 31.823 -0.069 0.000 0.987 155 V HN 0.700 nan 8.190 nan 0.000 0.436 156 R N 3.257 123.659 120.500 -0.164 0.000 2.711 156 R HA 0.572 4.918 4.340 0.010 0.000 0.284 156 R C -0.761 175.464 176.300 -0.125 0.000 0.968 156 R CA -0.743 55.293 56.100 -0.106 0.000 0.924 156 R CB 2.461 32.704 30.300 -0.095 0.000 1.162 156 R HN 0.729 nan 8.270 nan 0.000 0.465 157 Q N 3.634 123.388 119.800 -0.076 0.000 2.347 157 Q HA 0.415 4.761 4.340 0.010 0.000 0.262 157 Q C -1.357 174.625 176.000 -0.030 0.000 0.980 157 Q CA -0.436 55.333 55.803 -0.058 0.000 0.867 157 Q CB 0.924 29.636 28.738 -0.043 0.000 1.242 157 Q HN 0.502 nan 8.270 nan 0.000 0.453 158 L N 2.415 123.627 121.223 -0.018 0.000 2.319 158 L HA 0.593 4.939 4.340 0.010 0.000 0.267 158 L C -0.520 176.341 176.870 -0.016 0.000 1.011 158 L CA -0.869 53.959 54.840 -0.020 0.000 0.818 158 L CB 2.161 44.203 42.059 -0.029 0.000 1.316 158 L HN 0.649 nan 8.230 nan 0.000 0.432 159 E N 1.917 122.100 120.200 -0.028 0.000 2.165 159 E HA 0.443 4.799 4.350 0.010 0.000 0.266 159 E C -1.744 174.845 176.600 -0.019 0.000 0.889 159 E CA -0.794 55.604 56.400 -0.003 0.000 0.756 159 E CB 1.957 31.659 29.700 0.003 0.000 1.131 159 E HN 0.365 nan 8.360 nan 0.000 0.411 160 L N 4.363 125.613 121.223 0.045 0.000 2.296 160 L HA 0.431 4.777 4.340 0.010 0.000 0.286 160 L C -0.926 176.059 176.870 0.192 0.000 1.023 160 L CA -0.182 54.705 54.840 0.077 0.000 0.812 160 L CB 1.501 43.666 42.059 0.178 0.000 1.223 160 L HN 0.638 nan 8.230 nan 0.000 0.421 161 E N 3.943 124.172 120.200 0.049 0.000 2.210 161 E HA 0.237 4.593 4.350 0.010 0.000 0.266 161 E C -1.071 175.372 176.600 -0.262 0.000 0.883 161 E CA -0.755 55.627 56.400 -0.031 0.000 0.761 161 E CB 1.120 30.803 29.700 -0.028 0.000 1.156 161 E HN 0.610 nan 8.360 nan 0.000 0.412 162 N N 5.636 123.988 118.700 -0.580 0.000 2.402 162 N HA 0.064 4.810 4.740 0.010 0.000 0.252 162 N C 0.774 176.083 175.510 -0.334 0.000 1.118 162 N CA 0.049 52.652 53.050 -0.746 0.000 0.945 162 N CB 0.607 38.352 38.487 -1.237 0.000 1.147 162 N HN 0.701 nan 8.380 nan 0.000 0.495 163 L N 2.228 123.319 121.223 -0.219 0.000 2.353 163 L HA -0.127 4.219 4.340 0.010 0.000 0.220 163 L C 1.755 178.564 176.870 -0.102 0.000 1.133 163 L CA 0.848 55.614 54.840 -0.124 0.000 0.798 163 L CB -0.274 41.733 42.059 -0.087 0.000 0.922 163 L HN 0.481 nan 8.230 nan 0.000 0.445 164 T N -1.589 112.889 114.554 -0.126 0.000 2.851 164 T HA -0.100 4.256 4.350 0.010 0.000 0.262 164 T C 1.841 176.507 174.700 -0.057 0.000 1.043 164 T CA 1.815 63.867 62.100 -0.080 0.000 1.140 164 T CB -0.072 68.749 68.868 -0.079 0.000 0.872 164 T HN 0.509 nan 8.240 nan 0.000 0.446 165 T N -1.075 113.436 114.554 -0.071 0.000 3.023 165 T HA 0.218 4.574 4.350 0.010 0.000 0.253 165 T C 0.916 175.611 174.700 -0.007 0.000 1.038 165 T CA -0.010 62.080 62.100 -0.017 0.000 0.962 165 T CB -0.043 68.841 68.868 0.026 0.000 1.018 165 T HN 0.372 nan 8.240 nan 0.000 0.521 166 Q N 0.820 120.595 119.800 -0.042 0.000 2.348 166 Q HA -0.201 4.145 4.340 0.010 0.000 0.221 166 Q C -0.193 175.823 176.000 0.026 0.000 0.735 166 Q CA 1.341 57.132 55.803 -0.020 0.000 1.351 166 Q CB -1.460 27.275 28.738 -0.005 0.000 1.640 166 Q HN 0.963 nan 8.270 nan 0.000 0.667 167 E N 1.188 121.430 120.200 0.070 0.000 2.383 167 E HA 0.365 4.721 4.350 0.010 0.000 0.264 167 E C 0.199 176.961 176.600 0.270 0.000 1.050 167 E CA 0.480 56.993 56.400 0.189 0.000 0.896 167 E CB 0.964 30.846 29.700 0.303 0.000 0.982 167 E HN 0.176 nan 8.360 nan 0.000 0.424 168 T N 0.761 115.471 114.554 0.261 0.000 2.916 168 T HA 0.680 5.036 4.350 0.010 0.000 0.292 168 T C -0.309 174.535 174.700 0.240 0.000 1.055 168 T CA -1.162 61.097 62.100 0.265 0.000 1.009 168 T CB 1.698 70.644 68.868 0.130 0.000 1.118 168 T HN 0.554 nan 8.240 nan 0.000 0.497 169 R N 0.363 120.999 120.500 0.227 0.000 2.698 169 R HA 0.453 4.799 4.340 0.010 0.000 0.275 169 R C -1.087 175.255 176.300 0.070 0.000 1.001 169 R CA -0.859 55.295 56.100 0.090 0.000 0.896 169 R CB 2.438 32.718 30.300 -0.032 0.000 1.218 169 R HN 0.863 nan 8.270 nan 0.000 0.462 170 E N 2.903 123.120 120.200 0.028 0.000 2.200 170 E HA 0.258 4.614 4.350 0.010 0.000 0.283 170 E C -0.976 175.631 176.600 0.012 0.000 1.015 170 E CA -0.531 55.880 56.400 0.018 0.000 0.819 170 E CB 0.754 30.459 29.700 0.008 0.000 1.081 170 E HN 0.269 nan 8.360 nan 0.000 0.397 171 I N 4.992 125.585 120.570 0.038 0.000 2.433 171 I HA 0.243 4.419 4.170 0.010 0.000 0.292 171 I C -0.479 175.671 176.117 0.054 0.000 1.001 171 I CA -0.471 60.878 61.300 0.081 0.000 1.119 171 I CB 1.607 39.733 38.000 0.211 0.000 1.289 171 I HN 0.533 nan 8.210 nan 0.000 0.438 172 L N 5.438 126.677 121.223 0.027 0.000 2.275 172 L HA 0.399 4.745 4.340 0.010 0.000 0.288 172 L C -0.170 176.617 176.870 -0.139 0.000 1.046 172 L CA -0.527 54.232 54.840 -0.135 0.000 0.805 172 L CB 0.792 42.743 42.059 -0.179 0.000 1.193 172 L HN 0.556 nan 8.230 nan 0.000 0.426 173 H N 4.317 123.163 119.070 -0.374 0.000 2.551 173 H HA 0.337 4.899 4.556 0.009 0.000 0.321 173 H C -1.488 173.585 175.328 -0.425 0.000 1.028 173 H CA -0.585 55.308 56.048 -0.258 0.000 1.215 173 H CB 0.984 30.607 29.762 -0.230 0.000 1.414 173 H HN 0.358 nan 8.280 nan 0.000 0.480 174 F N 4.679 124.488 119.950 -0.235 0.000 2.332 174 F HA 0.183 4.716 4.527 0.009 0.000 0.368 174 F C 0.497 176.327 175.800 0.050 0.000 1.110 174 F CA -0.550 57.417 58.000 -0.056 0.000 1.087 174 F CB 0.639 39.515 39.000 -0.206 0.000 1.235 174 F HN 0.536 nan 8.300 nan 0.000 0.470 175 H N 3.806 122.963 119.070 0.146 0.000 2.595 175 H HA 0.209 4.772 4.556 0.011 0.000 0.313 175 H C -1.339 174.095 175.328 0.176 0.000 1.023 175 H CA -0.922 55.163 56.048 0.061 0.000 1.218 175 H CB 0.732 30.466 29.762 -0.046 0.000 1.403 175 H HN 0.621 nan 8.280 nan 0.000 0.477 176 Y N 5.102 125.430 120.300 0.047 0.000 2.452 176 Y HA 0.013 4.570 4.550 0.010 0.000 0.348 176 Y C 1.214 177.044 175.900 -0.117 0.000 0.985 176 Y CA 0.016 57.954 58.100 -0.271 0.000 1.214 176 Y CB 0.940 39.067 38.460 -0.555 0.000 1.136 176 Y HN 0.722 nan 8.280 nan 0.000 0.523 177 T N -1.617 112.843 114.554 -0.157 0.000 3.081 177 T HA -0.018 4.339 4.350 0.010 0.000 0.250 177 T C 0.900 175.664 174.700 0.107 0.000 1.100 177 T CA 0.744 62.756 62.100 -0.148 0.000 1.038 177 T CB -0.269 68.428 68.868 -0.285 0.000 0.962 177 T HN 0.624 nan 8.240 nan 0.000 0.516 178 T N -2.145 112.568 114.554 0.266 0.000 3.308 178 T HA 0.277 4.633 4.350 0.010 0.000 0.270 178 T C -0.757 174.183 174.700 0.401 0.000 0.992 178 T CA -0.836 61.433 62.100 0.283 0.000 0.931 178 T CB -0.446 68.541 68.868 0.198 0.000 1.142 178 T HN 0.368 nan 8.240 nan 0.000 0.525 179 W N 3.747 125.162 121.300 0.192 0.000 2.322 179 W HA 0.509 5.176 4.660 0.013 0.000 0.321 179 W C -3.097 173.398 176.519 -0.040 0.000 0.991 179 W CA -3.440 53.892 57.345 -0.021 0.000 1.448 179 W CB 1.048 30.358 29.460 -0.249 0.000 1.239 179 W HN 0.120 nan 8.180 nan 0.000 0.399 180 P HA -0.030 nan 4.420 nan 0.000 0.269 180 P C -0.040 177.302 177.300 0.069 0.000 1.215 180 P CA 0.488 63.683 63.100 0.158 0.000 0.780 180 P CB 0.779 32.558 31.700 0.132 0.000 0.898 181 D N 2.464 122.867 120.400 0.005 0.000 2.424 181 D HA -0.021 4.625 4.640 0.010 0.000 0.244 181 D C 0.093 176.388 176.300 -0.009 0.000 1.134 181 D CA -0.241 53.666 54.000 -0.155 0.000 0.881 181 D CB -0.114 40.618 40.800 -0.113 0.000 1.191 181 D HN 0.354 nan 8.370 nan 0.000 0.445 182 F N -0.162 119.752 119.950 -0.060 0.000 3.006 182 F HA -0.169 4.363 4.527 0.009 0.000 0.289 182 F C 1.163 176.953 175.800 -0.015 0.000 0.772 182 F CA 1.055 59.027 58.000 -0.046 0.000 1.162 182 F CB -1.561 37.413 39.000 -0.044 0.000 1.382 182 F HN 0.669 nan 8.300 nan 0.000 0.406 183 G N -0.743 108.137 108.800 0.132 0.000 3.075 183 G HA2 0.800 4.766 3.960 0.010 0.000 0.253 183 G HA3 0.800 4.766 3.960 0.010 0.000 0.253 183 G C -0.571 174.428 174.900 0.166 0.000 1.353 183 G CA -0.093 45.082 45.100 0.125 0.000 1.051 183 G HN 0.723 nan 8.290 nan 0.000 0.553 184 V N -3.536 116.328 119.914 -0.083 0.000 3.141 184 V HA 0.790 4.916 4.120 0.010 0.000 0.312 184 V C -2.885 172.612 176.094 -0.994 0.000 1.157 184 V CA -2.483 59.483 62.300 -0.556 0.000 1.041 184 V CB 1.611 33.042 31.823 -0.652 0.000 1.071 184 V HN 0.533 nan 8.190 nan 0.000 0.441 185 P HA 0.231 nan 4.420 nan 0.000 0.272 185 P C 0.788 177.715 177.300 -0.622 0.000 1.230 185 P CA -0.175 62.202 63.100 -1.204 0.000 0.788 185 P CB 0.501 31.425 31.700 -1.294 0.000 0.949 186 E N 0.445 120.467 120.200 -0.297 0.000 2.130 186 E HA -0.129 4.227 4.350 0.010 0.000 0.196 186 E C 0.226 176.762 176.600 -0.106 0.000 0.998 186 E CA 1.469 57.763 56.400 -0.177 0.000 0.806 186 E CB -0.453 29.156 29.700 -0.151 0.000 0.738 186 E HN 0.492 nan 8.360 nan 0.000 0.459 187 S N -1.310 114.364 115.700 -0.043 0.000 2.567 187 S HA 0.325 4.801 4.470 0.010 0.000 0.270 187 S C -2.732 171.998 174.600 0.217 0.000 1.152 187 S CA -1.202 57.055 58.200 0.095 0.000 0.835 187 S CB 2.143 65.355 63.200 0.020 0.000 1.115 187 S HN -0.288 nan 8.310 nan 0.000 0.459 188 P HA 0.014 nan 4.420 nan 0.000 0.218 188 P C 1.589 178.802 177.300 -0.144 0.000 1.148 188 P CA 2.026 65.057 63.100 -0.114 0.000 0.822 188 P CB -0.148 31.355 31.700 -0.329 0.000 0.784 189 A N 0.209 122.950 122.820 -0.132 0.000 1.858 189 A HA -0.203 4.123 4.320 0.010 0.000 0.216 189 A C 2.424 179.985 177.584 -0.037 0.000 1.190 189 A CA 2.484 54.419 52.037 -0.171 0.000 0.617 189 A CB -1.667 17.381 19.000 0.081 0.000 0.827 189 A HN 0.334 nan 8.150 nan 0.000 0.443 190 S N -1.027 114.680 115.700 0.012 0.000 2.368 190 S HA -0.187 4.290 4.470 0.010 0.000 0.225 190 S C 1.869 176.633 174.600 0.275 0.000 1.030 190 S CA 1.519 59.713 58.200 -0.009 0.000 0.999 190 S CB -0.776 62.164 63.200 -0.434 0.000 0.844 190 S HN 0.588 nan 8.310 nan 0.000 0.459 191 F N 2.514 122.548 119.950 0.140 0.000 2.113 191 F HA 0.132 4.665 4.527 0.009 0.000 0.297 191 F C 1.949 177.861 175.800 0.187 0.000 1.103 191 F CA 1.191 59.319 58.000 0.213 0.000 1.248 191 F CB -0.442 38.626 39.000 0.114 0.000 0.999 191 F HN 0.137 nan 8.300 nan 0.000 0.475 192 L N 0.384 121.526 121.223 -0.135 0.000 2.083 192 L HA -0.236 4.110 4.340 0.010 0.000 0.209 192 L C 2.237 179.045 176.870 -0.103 0.000 1.083 192 L CA 1.636 56.258 54.840 -0.364 0.000 0.752 192 L CB -0.946 40.452 42.059 -1.101 0.000 0.899 192 L HN 0.280 nan 8.230 nan 0.000 0.433 193 N N 0.310 119.028 118.700 0.030 0.000 2.120 193 N HA -0.261 4.486 4.740 0.010 0.000 0.188 193 N C 1.760 177.324 175.510 0.090 0.000 1.024 193 N CA 1.356 54.525 53.050 0.197 0.000 0.852 193 N CB -0.213 38.453 38.487 0.299 0.000 1.003 193 N HN 0.229 nan 8.380 nan 0.000 0.424 194 F N 0.543 120.414 119.950 -0.132 0.000 2.075 194 F HA -0.063 4.469 4.527 0.009 0.000 0.297 194 F C 2.048 177.713 175.800 -0.224 0.000 1.113 194 F CA 1.047 58.866 58.000 -0.302 0.000 1.218 194 F CB -0.807 38.133 39.000 -0.099 0.000 0.984 194 F HN 0.161 nan 8.300 nan 0.000 0.472 195 L N -0.094 121.011 121.223 -0.198 0.000 2.013 195 L HA -0.237 4.109 4.340 0.010 0.000 0.212 195 L C 2.083 178.723 176.870 -0.384 0.000 1.073 195 L CA 2.028 56.657 54.840 -0.351 0.000 0.753 195 L CB -1.392 40.324 42.059 -0.572 0.000 0.890 195 L HN 0.151 nan 8.230 nan 0.000 0.432 196 F N -0.159 119.618 119.950 -0.288 0.000 2.365 196 F HA -0.125 4.408 4.527 0.011 0.000 0.300 196 F C 2.412 178.081 175.800 -0.219 0.000 1.090 196 F CA 1.402 59.269 58.000 -0.222 0.000 1.408 196 F CB -0.518 38.388 39.000 -0.156 0.000 1.060 196 F HN 0.146 nan 8.300 nan 0.000 0.534 197 K N 0.551 120.868 120.400 -0.139 0.000 2.062 197 K HA -0.071 4.255 4.320 0.010 0.000 0.205 197 K C 1.894 178.281 176.600 -0.354 0.000 1.051 197 K CA 1.191 57.383 56.287 -0.157 0.000 0.941 197 K CB -0.575 31.820 32.500 -0.175 0.000 0.719 197 K HN 0.090 nan 8.250 nan 0.000 0.440 198 V N 1.122 120.605 119.914 -0.718 0.000 2.343 198 V HA -0.211 3.915 4.120 0.010 0.000 0.247 198 V C 2.344 178.125 176.094 -0.522 0.000 1.051 198 V CA 2.009 63.675 62.300 -1.057 0.000 1.036 198 V CB -0.476 30.770 31.823 -0.962 0.000 0.654 198 V HN 0.301 nan 8.190 nan 0.000 0.451 199 R N 0.037 120.303 120.500 -0.390 0.000 2.073 199 R HA -0.160 4.186 4.340 0.010 0.000 0.234 199 R C 2.274 178.486 176.300 -0.147 0.000 1.134 199 R CA 1.713 57.648 56.100 -0.276 0.000 0.952 199 R CB -0.328 29.741 30.300 -0.386 0.000 0.850 199 R HN 0.616 nan 8.270 nan 0.000 0.433 200 E N 0.413 120.553 120.200 -0.100 0.000 2.268 200 E HA -0.121 4.235 4.350 0.010 0.000 0.195 200 E C 1.846 178.458 176.600 0.020 0.000 0.995 200 E CA 1.290 57.685 56.400 -0.007 0.000 0.836 200 E CB 0.029 29.751 29.700 0.037 0.000 0.763 200 E HN 0.343 nan 8.360 nan 0.000 0.491 201 S N -0.553 115.156 115.700 0.015 0.000 2.515 201 S HA 0.036 4.512 4.470 0.010 0.000 0.231 201 S C 1.758 176.408 174.600 0.082 0.000 0.987 201 S CA 0.636 58.899 58.200 0.106 0.000 0.936 201 S CB 0.127 63.504 63.200 0.296 0.000 0.766 201 S HN 0.385 nan 8.310 nan 0.000 0.528 202 G N 0.539 109.362 108.800 0.038 0.000 2.199 202 G HA2 -0.330 3.637 3.960 0.010 0.000 0.254 202 G HA3 -0.330 3.637 3.960 0.010 0.000 0.254 202 G C 1.047 176.004 174.900 0.094 0.000 0.982 202 G CA 0.498 45.641 45.100 0.072 0.000 0.632 202 G HN 0.606 nan 8.290 nan 0.000 0.529 203 S N -0.077 115.643 115.700 0.033 0.000 2.420 203 S HA -0.014 4.462 4.470 0.010 0.000 0.237 203 S C 1.955 176.557 174.600 0.004 0.000 1.023 203 S CA 1.409 59.610 58.200 0.001 0.000 0.991 203 S CB -0.152 63.076 63.200 0.046 0.000 0.792 203 S HN 0.532 nan 8.310 nan 0.000 0.488 204 L N 1.132 122.339 121.223 -0.027 0.000 2.611 204 L HA 0.212 4.559 4.340 0.010 0.000 0.229 204 L C 0.979 177.823 176.870 -0.044 0.000 1.137 204 L CA -0.290 54.515 54.840 -0.059 0.000 0.901 204 L CB -0.072 41.923 42.059 -0.106 0.000 1.098 204 L HN 0.124 nan 8.230 nan 0.000 0.456 205 S N 1.317 117.036 115.700 0.032 0.000 2.562 205 S HA 0.119 4.595 4.470 0.010 0.000 0.281 205 S C -0.989 173.590 174.600 -0.034 0.000 1.333 205 S CA -1.094 57.108 58.200 0.002 0.000 1.052 205 S CB 0.759 63.974 63.200 0.025 0.000 0.884 205 S HN 0.072 nan 8.310 nan 0.000 0.506 206 P HA -0.095 nan 4.420 nan 0.000 0.230 206 P C 0.772 178.007 177.300 -0.107 0.000 1.158 206 P CA 0.816 63.863 63.100 -0.087 0.000 0.769 206 P CB -0.131 31.520 31.700 -0.082 0.000 0.807 207 E N -1.365 118.732 120.200 -0.171 0.000 2.427 207 E HA -0.092 4.264 4.350 0.010 0.000 0.196 207 E C 0.493 176.902 176.600 -0.318 0.000 1.028 207 E CA 0.347 56.593 56.400 -0.257 0.000 0.864 207 E CB -0.376 29.122 29.700 -0.337 0.000 0.813 207 E HN 0.355 nan 8.360 nan 0.000 0.514 208 H N 0.305 119.338 119.070 -0.062 0.000 2.615 208 H HA 0.445 5.007 4.556 0.010 0.000 0.346 208 H C 0.476 175.756 175.328 -0.081 0.000 1.200 208 H CA -0.236 55.770 56.048 -0.069 0.000 1.264 208 H CB 1.266 30.994 29.762 -0.056 0.000 1.699 208 H HN 0.142 nan 8.280 nan 0.000 0.567 209 G N 0.724 109.561 108.800 0.062 0.000 2.651 209 G HA2 0.177 4.143 3.960 0.010 0.000 0.260 209 G HA3 0.177 4.143 3.960 0.010 0.000 0.260 209 G C -2.256 172.625 174.900 -0.032 0.000 1.216 209 G CA -0.976 44.113 45.100 -0.018 0.000 0.913 209 G HN 0.371 nan 8.290 nan 0.000 0.535 210 P HA 0.046 nan 4.420 nan 0.000 0.266 210 P C 0.312 177.581 177.300 -0.052 0.000 1.195 210 P CA -0.120 62.929 63.100 -0.085 0.000 0.768 210 P CB 1.119 32.767 31.700 -0.087 0.000 0.838 211 V N 4.371 124.264 119.914 -0.035 0.000 2.843 211 V HA 0.006 4.132 4.120 0.010 0.000 0.305 211 V C -0.033 176.087 176.094 0.044 0.000 1.065 211 V CA 0.002 62.316 62.300 0.023 0.000 1.116 211 V CB 0.981 32.848 31.823 0.074 0.000 0.968 211 V HN 0.240 nan 8.190 nan 0.000 0.487 212 V N 7.136 127.066 119.914 0.027 0.000 2.350 212 V HA 0.392 4.518 4.120 0.010 0.000 0.276 212 V C -0.131 176.002 176.094 0.066 0.000 1.028 212 V CA -0.314 61.991 62.300 0.009 0.000 0.860 212 V CB 1.441 33.203 31.823 -0.101 0.000 0.990 212 V HN 0.672 nan 8.190 nan 0.000 0.453 213 V N 5.852 125.807 119.914 0.067 0.000 2.495 213 V HA 0.660 4.786 4.120 0.010 0.000 0.298 213 V C -0.465 175.653 176.094 0.041 0.000 1.031 213 V CA -0.552 61.745 62.300 -0.005 0.000 0.871 213 V CB 1.603 33.426 31.823 -0.001 0.000 0.988 213 V HN 1.167 nan 8.190 nan 0.000 0.432 214 H N 2.413 121.441 119.070 -0.070 0.000 3.008 214 H HA 0.851 5.413 4.556 0.011 0.000 0.354 214 H C -0.303 174.956 175.328 -0.114 0.000 1.252 214 H CA -0.266 55.738 56.048 -0.074 0.000 1.117 214 H CB 1.490 31.230 29.762 -0.036 0.000 1.857 214 H HN 0.752 nan 8.280 nan 0.000 0.547 215 C N -0.272 119.033 119.300 0.008 0.000 4.405 215 C HA 0.631 5.097 4.460 0.010 0.000 0.246 215 C C 1.819 176.879 174.990 0.116 0.000 4.244 215 C CA 0.284 59.255 59.018 -0.077 0.000 1.736 215 C CB 0.884 28.461 27.740 -0.272 0.000 5.064 215 C HN 0.817 nan 8.230 nan 0.000 0.503 216 S N 0.254 115.965 115.700 0.018 0.000 2.371 216 S HA 0.243 4.719 4.470 0.010 0.000 0.219 216 S C 1.833 176.550 174.600 0.195 0.000 1.040 216 S CA 1.390 59.659 58.200 0.115 0.000 0.958 216 S CB -0.612 62.659 63.200 0.118 0.000 0.860 216 S HN 1.076 nan 8.310 nan 0.000 0.487 217 A N -0.396 122.495 122.820 0.119 0.000 2.095 217 A HA 0.524 4.850 4.320 0.010 0.000 0.212 217 A C 1.561 179.172 177.584 0.046 0.000 1.162 217 A CA 0.920 53.049 52.037 0.153 0.000 0.753 217 A CB -0.699 18.274 19.000 -0.043 0.000 0.840 217 A HN 1.380 nan 8.150 nan 0.000 0.468 218 G N -0.284 108.507 108.800 -0.015 0.000 2.149 218 G HA2 -0.261 3.705 3.960 0.010 0.000 0.235 218 G HA3 -0.261 3.705 3.960 0.010 0.000 0.235 218 G C 0.624 175.491 174.900 -0.055 0.000 1.018 218 G CA 0.795 45.881 45.100 -0.024 0.000 0.728 218 G HN 1.321 nan 8.290 nan 0.000 0.508 219 I N -4.893 115.621 120.570 -0.093 0.000 4.547 219 I HA 0.448 4.624 4.170 0.010 0.000 0.303 219 I C 1.950 178.008 176.117 -0.098 0.000 1.188 219 I CA 0.841 62.096 61.300 -0.074 0.000 1.320 219 I CB -0.416 37.555 38.000 -0.047 0.000 1.495 219 I HN 0.059 nan 8.210 nan 0.000 0.462 220 G N 1.824 110.514 108.800 -0.184 0.000 2.547 220 G HA2 -0.054 3.912 3.960 0.010 0.000 0.214 220 G HA3 -0.054 3.912 3.960 0.010 0.000 0.214 220 G C 1.660 176.397 174.900 -0.272 0.000 1.254 220 G CA 0.687 45.659 45.100 -0.213 0.000 0.817 220 G HN 0.214 nan 8.290 nan 0.000 0.551 221 R N 0.676 120.875 120.500 -0.502 0.000 2.075 221 R HA -0.043 4.303 4.340 0.010 0.000 0.232 221 R C 3.122 179.096 176.300 -0.543 0.000 1.126 221 R CA 1.629 57.200 56.100 -0.882 0.000 0.963 221 R CB -0.316 29.128 30.300 -1.426 0.000 0.858 221 R HN 0.513 nan 8.270 nan 0.000 0.435 222 S N -0.211 115.288 115.700 -0.334 0.000 2.383 222 S HA -0.063 4.413 4.470 0.010 0.000 0.227 222 S C 2.179 176.769 174.600 -0.018 0.000 1.026 222 S CA 1.015 59.132 58.200 -0.138 0.000 0.981 222 S CB -0.510 62.621 63.200 -0.115 0.000 0.818 222 S HN 0.429 nan 8.310 nan 0.000 0.472 223 G N 1.402 110.172 108.800 -0.049 0.000 2.402 223 G HA2 -0.115 3.851 3.960 0.010 0.000 0.216 223 G HA3 -0.115 3.851 3.960 0.010 0.000 0.216 223 G C 1.478 176.399 174.900 0.035 0.000 1.162 223 G CA 1.357 46.455 45.100 -0.004 0.000 0.777 223 G HN 0.549 nan 8.290 nan 0.000 0.539 224 T N 0.793 115.384 114.554 0.062 0.000 2.708 224 T HA -0.132 4.224 4.350 0.010 0.000 0.266 224 T C 1.921 176.737 174.700 0.192 0.000 1.037 224 T CA 1.174 63.353 62.100 0.132 0.000 1.146 224 T CB -0.314 68.706 68.868 0.253 0.000 0.865 224 T HN 0.242 nan 8.240 nan 0.000 0.435 225 F N 1.531 121.595 119.950 0.189 0.000 2.069 225 F HA -0.202 4.331 4.527 0.009 0.000 0.298 225 F C 2.454 178.343 175.800 0.149 0.000 1.113 225 F CA 1.077 59.300 58.000 0.371 0.000 1.214 225 F CB -0.713 38.467 39.000 0.300 0.000 0.978 225 F HN 0.172 nan 8.300 nan 0.000 0.474 226 C N 0.066 119.370 119.300 0.005 0.000 2.440 226 C HA -0.090 4.376 4.460 0.010 0.000 0.278 226 C C 2.628 177.431 174.990 -0.312 0.000 1.295 226 C CA 0.659 59.420 59.018 -0.428 0.000 1.738 226 C CB -1.482 25.831 27.740 -0.711 0.000 1.987 226 C HN 0.659 nan 8.230 nan 0.000 0.492 227 L N 2.237 123.377 121.223 -0.138 0.000 2.012 227 L HA -0.066 4.280 4.340 0.010 0.000 0.210 227 L C 2.581 179.408 176.870 -0.072 0.000 1.073 227 L CA 2.441 57.237 54.840 -0.073 0.000 0.748 227 L CB -0.934 41.117 42.059 -0.014 0.000 0.891 227 L HN 0.257 nan 8.230 nan 0.000 0.431 228 A N -0.844 121.934 122.820 -0.070 0.000 1.902 228 A HA -0.274 4.053 4.320 0.010 0.000 0.217 228 A C 2.089 179.635 177.584 -0.064 0.000 1.181 228 A CA 1.880 53.887 52.037 -0.050 0.000 0.623 228 A CB -1.050 17.969 19.000 0.031 0.000 0.818 228 A HN 0.602 nan 8.150 nan 0.000 0.443 229 D N -1.125 119.184 120.400 -0.152 0.000 2.097 229 D HA -0.110 4.536 4.640 0.010 0.000 0.195 229 D C 1.947 178.227 176.300 -0.034 0.000 0.989 229 D CA 1.986 55.888 54.000 -0.164 0.000 0.827 229 D CB -0.191 40.464 40.800 -0.241 0.000 0.966 229 D HN 0.333 nan 8.370 nan 0.000 0.456 230 T N -0.918 113.646 114.554 0.016 0.000 2.746 230 T HA -0.161 4.195 4.350 0.010 0.000 0.267 230 T C 2.192 176.908 174.700 0.028 0.000 1.039 230 T CA 1.216 63.361 62.100 0.074 0.000 1.142 230 T CB -0.630 68.292 68.868 0.091 0.000 0.866 230 T HN 0.298 nan 8.240 nan 0.000 0.444 231 C N 0.916 120.215 119.300 -0.002 0.000 2.429 231 C HA 0.059 4.526 4.460 0.010 0.000 0.277 231 C C 2.702 177.696 174.990 0.008 0.000 1.262 231 C CA 0.378 59.391 59.018 -0.008 0.000 1.733 231 C CB -1.352 26.361 27.740 -0.044 0.000 2.010 231 C HN 0.523 nan 8.230 nan 0.000 0.483 232 L N -0.214 121.015 121.223 0.011 0.000 2.083 232 L HA -0.148 4.198 4.340 0.010 0.000 0.209 232 L C 2.516 179.416 176.870 0.050 0.000 1.083 232 L CA 0.846 55.716 54.840 0.049 0.000 0.752 232 L CB -0.609 41.487 42.059 0.063 0.000 0.899 232 L HN 0.287 nan 8.230 nan 0.000 0.433 233 L N -0.279 120.957 121.223 0.021 0.000 2.017 233 L HA -0.197 4.149 4.340 0.010 0.000 0.208 233 L C 2.349 179.237 176.870 0.029 0.000 1.073 233 L CA 1.743 56.594 54.840 0.019 0.000 0.745 233 L CB -0.549 41.515 42.059 0.009 0.000 0.894 233 L HN 0.123 nan 8.230 nan 0.000 0.432 234 L N -1.831 119.410 121.223 0.029 0.000 2.046 234 L HA -0.257 4.089 4.340 0.010 0.000 0.208 234 L C 2.510 179.398 176.870 0.031 0.000 1.077 234 L CA 1.338 56.195 54.840 0.029 0.000 0.747 234 L CB -0.445 41.630 42.059 0.028 0.000 0.896 234 L HN 0.289 nan 8.230 nan 0.000 0.432 235 M N -0.680 118.942 119.600 0.037 0.000 2.213 235 M HA -0.221 4.265 4.480 0.010 0.000 0.263 235 M C 1.719 178.047 176.300 0.047 0.000 1.062 235 M CA 1.618 56.943 55.300 0.042 0.000 1.105 235 M CB -0.429 32.202 32.600 0.052 0.000 1.385 235 M HN 0.170 nan 8.290 nan 0.000 0.417 236 D N 0.269 120.702 120.400 0.055 0.000 2.277 236 D HA -0.073 4.573 4.640 0.010 0.000 0.208 236 D C 1.801 178.123 176.300 0.036 0.000 0.962 236 D CA 1.080 55.113 54.000 0.055 0.000 0.865 236 D CB 0.303 41.147 40.800 0.074 0.000 0.939 236 D HN 0.212 nan 8.370 nan 0.000 0.510 237 K N -0.399 120.019 120.400 0.030 0.000 2.078 237 K HA 0.130 4.456 4.320 0.010 0.000 0.203 237 K C 0.666 177.278 176.600 0.019 0.000 1.043 237 K CA 0.214 56.514 56.287 0.021 0.000 0.960 237 K CB 0.216 32.727 32.500 0.018 0.000 0.761 237 K HN -0.007 nan 8.250 nan 0.000 0.448 238 R N 1.718 122.231 120.500 0.022 0.000 2.679 238 R HA 0.023 4.369 4.340 0.010 0.000 0.268 238 R C 1.048 177.359 176.300 0.018 0.000 1.044 238 R CA -0.140 55.972 56.100 0.020 0.000 1.105 238 R CB 0.358 30.671 30.300 0.022 0.000 0.989 238 R HN -0.029 nan 8.270 nan 0.000 0.447 239 K N 1.016 121.425 120.400 0.015 0.000 2.280 239 K HA -0.108 4.218 4.320 0.010 0.000 0.202 239 K C 0.190 176.799 176.600 0.015 0.000 1.047 239 K CA 1.086 57.381 56.287 0.013 0.000 0.942 239 K CB -0.079 32.428 32.500 0.011 0.000 0.739 239 K HN 0.500 nan 8.250 nan 0.000 0.457 240 D N 0.522 120.933 120.400 0.017 0.000 2.454 240 D HA 0.117 4.763 4.640 0.010 0.000 0.247 240 D C -1.951 174.362 176.300 0.023 0.000 1.129 240 D CA -2.349 51.663 54.000 0.019 0.000 0.877 240 D CB 1.552 42.364 40.800 0.019 0.000 1.082 240 D HN -0.144 nan 8.370 nan 0.000 0.537 241 P HA -0.089 nan 4.420 nan 0.000 0.234 241 P C 0.773 178.091 177.300 0.029 0.000 1.167 241 P CA 0.508 63.626 63.100 0.029 0.000 0.763 241 P CB 0.231 31.950 31.700 0.032 0.000 0.835 242 S N -1.087 114.630 115.700 0.028 0.000 2.556 242 S HA 0.031 4.507 4.470 0.010 0.000 0.216 242 S C 1.747 176.365 174.600 0.031 0.000 0.970 242 S CA 0.372 58.591 58.200 0.032 0.000 0.912 242 S CB -0.918 62.302 63.200 0.033 0.000 0.790 242 S HN 0.202 nan 8.310 nan 0.000 0.504 243 S N 0.732 116.449 115.700 0.027 0.000 2.562 243 S HA 0.184 4.660 4.470 0.010 0.000 0.221 243 S C 0.494 175.110 174.600 0.026 0.000 0.975 243 S CA -0.233 57.983 58.200 0.027 0.000 0.918 243 S CB -0.575 62.640 63.200 0.025 0.000 0.772 243 S HN 0.295 nan 8.310 nan 0.000 0.531 244 V N 3.590 123.517 119.914 0.021 0.000 2.421 244 V HA 0.183 4.309 4.120 0.010 0.000 0.271 244 V C 0.121 176.218 176.094 0.005 0.000 1.031 244 V CA -0.153 62.154 62.300 0.012 0.000 1.032 244 V CB 0.408 32.232 31.823 0.001 0.000 1.009 244 V HN 0.365 nan 8.190 nan 0.000 0.477 245 D N 4.768 125.177 120.400 0.014 0.000 2.456 245 D HA 0.152 4.798 4.640 0.010 0.000 0.219 245 D C 1.004 177.304 176.300 0.000 0.000 1.126 245 D CA -0.298 53.716 54.000 0.022 0.000 0.890 245 D CB 1.136 41.962 40.800 0.044 0.000 1.025 245 D HN 0.552 nan 8.370 nan 0.000 0.511 246 I N 3.674 124.200 120.570 -0.073 0.000 2.335 246 I HA -0.286 3.891 4.170 0.010 0.000 0.251 246 I C 1.599 177.720 176.117 0.007 0.000 1.129 246 I CA 1.244 62.475 61.300 -0.116 0.000 1.402 246 I CB 0.302 38.059 38.000 -0.405 0.000 1.069 246 I HN 0.222 nan 8.210 nan 0.000 0.424 247 K N 0.642 121.091 120.400 0.082 0.000 2.097 247 K HA -0.222 4.105 4.320 0.010 0.000 0.205 247 K C 2.211 178.873 176.600 0.105 0.000 1.050 247 K CA 1.481 57.855 56.287 0.145 0.000 0.938 247 K CB -0.206 32.397 32.500 0.172 0.000 0.718 247 K HN 0.301 nan 8.250 nan 0.000 0.442 248 K N 1.068 121.517 120.400 0.081 0.000 2.097 248 K HA -0.089 4.237 4.320 0.010 0.000 0.205 248 K C 1.960 178.609 176.600 0.081 0.000 1.050 248 K CA 0.871 57.203 56.287 0.075 0.000 0.938 248 K CB 0.141 32.678 32.500 0.062 0.000 0.718 248 K HN -0.077 nan 8.250 nan 0.000 0.442 249 V N 1.705 121.660 119.914 0.069 0.000 2.343 249 V HA -0.243 3.883 4.120 0.010 0.000 0.247 249 V C 2.261 178.414 176.094 0.098 0.000 1.051 249 V CA 1.410 63.755 62.300 0.076 0.000 1.036 249 V CB -0.421 31.428 31.823 0.044 0.000 0.654 249 V HN 0.351 nan 8.190 nan 0.000 0.451 250 L N -0.455 120.825 121.223 0.095 0.000 2.046 250 L HA -0.129 4.217 4.340 0.010 0.000 0.208 250 L C 2.205 179.157 176.870 0.136 0.000 1.077 250 L CA 1.913 56.822 54.840 0.116 0.000 0.747 250 L CB -0.636 41.503 42.059 0.133 0.000 0.896 250 L HN 0.131 nan 8.230 nan 0.000 0.432 251 L N -0.434 120.864 121.223 0.124 0.000 2.093 251 L HA -0.171 4.175 4.340 0.010 0.000 0.208 251 L C 2.582 179.539 176.870 0.145 0.000 1.085 251 L CA 1.697 56.609 54.840 0.119 0.000 0.755 251 L CB -1.358 40.755 42.059 0.091 0.000 0.904 251 L HN 0.440 nan 8.230 nan 0.000 0.435 252 E N 0.296 120.592 120.200 0.159 0.000 2.051 252 E HA -0.211 4.145 4.350 0.010 0.000 0.192 252 E C 2.299 179.100 176.600 0.335 0.000 0.991 252 E CA 1.418 57.946 56.400 0.213 0.000 0.799 252 E CB -0.148 29.673 29.700 0.202 0.000 0.748 252 E HN 0.339 nan 8.360 nan 0.000 0.449 253 M N -0.266 119.513 119.600 0.298 0.000 2.159 253 M HA -0.088 4.398 4.480 0.010 0.000 0.263 253 M C 2.151 178.684 176.300 0.388 0.000 1.063 253 M CA 1.365 56.880 55.300 0.357 0.000 1.110 253 M CB -0.155 32.559 32.600 0.191 0.000 1.374 253 M HN -0.002 nan 8.290 nan 0.000 0.411 254 R N 0.242 120.910 120.500 0.281 0.000 2.357 254 R HA -0.057 4.289 4.340 0.010 0.000 0.202 254 R C 1.568 178.098 176.300 0.384 0.000 1.047 254 R CA 0.605 56.878 56.100 0.288 0.000 1.034 254 R CB -0.073 30.349 30.300 0.203 0.000 0.875 254 R HN 0.415 nan 8.270 nan 0.000 0.473 255 K N -0.723 119.850 120.400 0.289 0.000 2.365 255 K HA -0.011 4.315 4.320 0.010 0.000 0.197 255 K C 0.841 177.536 176.600 0.159 0.000 1.042 255 K CA 0.861 57.256 56.287 0.179 0.000 0.987 255 K CB 0.262 32.654 32.500 -0.179 0.000 0.779 255 K HN 0.115 nan 8.250 nan 0.000 0.484 256 F N 0.121 120.363 119.950 0.487 0.000 2.678 256 F HA 0.226 4.758 4.527 0.008 0.000 0.291 256 F C 0.744 176.702 175.800 0.264 0.000 1.123 256 F CA -0.207 58.016 58.000 0.372 0.000 1.395 256 F CB 0.605 39.731 39.000 0.210 0.000 1.121 256 F HN -0.225 nan 8.300 nan 0.000 0.592 257 R N 0.940 121.639 120.500 0.332 0.000 2.561 257 R HA 0.394 4.740 4.340 0.010 0.000 0.266 257 R C -0.822 175.416 176.300 -0.103 0.000 1.091 257 R CA -0.726 55.304 56.100 -0.117 0.000 0.927 257 R CB 1.480 31.763 30.300 -0.029 0.000 1.240 257 R HN 0.108 nan 8.270 nan 0.000 0.449 258 M N 1.757 121.106 119.600 -0.418 0.000 2.232 258 M HA 0.367 4.853 4.480 0.010 0.000 0.321 258 M C 1.006 177.298 176.300 -0.013 0.000 1.101 258 M CA 1.149 56.384 55.300 -0.109 0.000 1.181 258 M CB 0.584 33.089 32.600 -0.158 0.000 1.432 258 M HN 0.784 nan 8.290 nan 0.000 0.457 259 G N 1.878 110.711 108.800 0.055 0.000 2.269 259 G HA2 -0.233 3.733 3.960 0.010 0.000 0.277 259 G HA3 -0.233 3.733 3.960 0.010 0.000 0.277 259 G C -0.023 174.928 174.900 0.085 0.000 1.008 259 G CA 0.316 45.459 45.100 0.072 0.000 0.774 259 G HN 0.778 nan 8.290 nan 0.000 0.511 260 L N 0.019 121.293 121.223 0.086 0.000 2.584 260 L HA 0.304 4.650 4.340 0.010 0.000 0.272 260 L C 1.339 178.288 176.870 0.131 0.000 1.195 260 L CA 0.205 55.094 54.840 0.081 0.000 0.920 260 L CB 0.060 42.171 42.059 0.087 0.000 1.173 260 L HN 0.348 nan 8.230 nan 0.000 0.489 261 I N 3.127 123.757 120.570 0.100 0.000 7.870 261 I HA -0.230 3.946 4.170 0.010 0.000 0.126 261 I C 0.660 176.907 176.117 0.216 0.000 1.847 261 I CA 0.120 61.499 61.300 0.131 0.000 2.037 261 I CB -0.179 37.937 38.000 0.193 0.000 3.728 261 I HN 0.811 nan 8.210 nan 0.000 0.169 262 Q N 2.857 122.724 119.800 0.112 0.000 2.356 262 Q HA 0.127 4.474 4.340 0.010 0.000 0.205 262 Q C 0.823 176.869 176.000 0.076 0.000 0.901 262 Q CA 1.282 57.203 55.803 0.197 0.000 0.938 262 Q CB 0.924 29.770 28.738 0.180 0.000 1.081 262 Q HN 0.853 nan 8.270 nan 0.000 0.517 263 T N -5.272 109.129 114.554 -0.256 0.000 2.883 263 T HA 0.641 4.997 4.350 0.010 0.000 0.301 263 T C 0.769 174.970 174.700 -0.831 0.000 1.158 263 T CA -0.194 61.626 62.100 -0.467 0.000 1.007 263 T CB 1.693 70.479 68.868 -0.136 0.000 1.186 263 T HN -0.099 nan 8.240 nan 0.000 0.499 264 A N 0.802 123.197 122.820 -0.707 0.000 1.933 264 A HA -0.033 4.293 4.320 0.010 0.000 0.218 264 A C 1.880 179.303 177.584 -0.268 0.000 1.175 264 A CA 2.170 53.974 52.037 -0.388 0.000 0.628 264 A CB -1.199 17.782 19.000 -0.031 0.000 0.814 264 A HN 0.957 nan 8.150 nan 0.000 0.444 265 D N -0.806 119.451 120.400 -0.238 0.000 2.178 265 D HA -0.119 4.527 4.640 0.010 0.000 0.202 265 D C 2.167 178.362 176.300 -0.176 0.000 0.974 265 D CA 1.243 55.107 54.000 -0.228 0.000 0.841 265 D CB -0.142 40.572 40.800 -0.143 0.000 0.953 265 D HN 0.586 nan 8.370 nan 0.000 0.478 266 Q N -0.590 119.130 119.800 -0.135 0.000 2.119 266 Q HA -0.111 4.235 4.340 0.010 0.000 0.201 266 Q C 2.074 178.076 176.000 0.005 0.000 0.972 266 Q CA 0.615 56.401 55.803 -0.028 0.000 0.847 266 Q CB -0.054 28.680 28.738 -0.007 0.000 0.903 266 Q HN 0.299 nan 8.270 nan 0.000 0.433 267 L N 1.098 122.287 121.223 -0.057 0.000 2.017 267 L HA -0.181 4.165 4.340 0.010 0.000 0.208 267 L C 2.417 179.275 176.870 -0.020 0.000 1.073 267 L CA 1.813 56.702 54.840 0.082 0.000 0.745 267 L CB -0.474 41.712 42.059 0.212 0.000 0.894 267 L HN 0.036 nan 8.230 nan 0.000 0.432 268 R N -1.409 118.794 120.500 -0.494 0.000 2.091 268 R HA -0.269 4.077 4.340 0.010 0.000 0.238 268 R C 2.370 178.515 176.300 -0.259 0.000 1.136 268 R CA 2.151 57.644 56.100 -1.012 0.000 0.959 268 R CB -0.695 28.751 30.300 -1.424 0.000 0.856 268 R HN 0.434 nan 8.270 nan 0.000 0.437 269 F N 1.198 120.986 119.950 -0.271 0.000 2.171 269 F HA -0.155 4.378 4.527 0.010 0.000 0.300 269 F C 2.212 177.898 175.800 -0.190 0.000 1.090 269 F CA 1.830 59.696 58.000 -0.222 0.000 1.293 269 F CB -0.253 38.583 39.000 -0.273 0.000 1.013 269 F HN -0.002 nan 8.300 nan 0.000 0.486 270 S N -0.541 115.116 115.700 -0.071 0.000 2.370 270 S HA -0.237 4.239 4.470 0.010 0.000 0.226 270 S C 1.771 176.288 174.600 -0.139 0.000 1.033 270 S CA 1.525 59.649 58.200 -0.126 0.000 1.011 270 S CB -0.739 62.472 63.200 0.020 0.000 0.852 270 S HN 0.469 nan 8.310 nan 0.000 0.457 271 Y N 1.744 121.970 120.300 -0.123 0.000 2.145 271 Y HA -0.060 4.496 4.550 0.010 0.000 0.286 271 Y C 2.175 177.917 175.900 -0.263 0.000 1.145 271 Y CA 0.929 59.008 58.100 -0.036 0.000 1.148 271 Y CB -0.574 38.068 38.460 0.303 0.000 0.981 271 Y HN 0.156 nan 8.280 nan 0.000 0.507 272 L N -1.089 119.972 121.223 -0.270 0.000 2.042 272 L HA -0.284 4.063 4.340 0.010 0.000 0.210 272 L C 2.656 179.228 176.870 -0.497 0.000 1.076 272 L CA 1.244 55.785 54.840 -0.498 0.000 0.749 272 L CB -0.924 40.796 42.059 -0.564 0.000 0.893 272 L HN 0.232 nan 8.230 nan 0.000 0.432 273 A N -0.449 121.977 122.820 -0.657 0.000 1.902 273 A HA -0.135 4.191 4.320 0.010 0.000 0.217 273 A C 2.312 179.749 177.584 -0.245 0.000 1.181 273 A CA 1.740 53.472 52.037 -0.509 0.000 0.623 273 A CB -0.753 17.885 19.000 -0.603 0.000 0.818 273 A HN 0.203 nan 8.150 nan 0.000 0.443 274 V N 0.150 119.943 119.914 -0.203 0.000 2.358 274 V HA -0.238 3.888 4.120 0.010 0.000 0.246 274 V C 2.410 178.464 176.094 -0.067 0.000 1.047 274 V CA 1.864 64.102 62.300 -0.103 0.000 1.035 274 V CB -0.686 31.063 31.823 -0.122 0.000 0.658 274 V HN 0.557 nan 8.190 nan 0.000 0.452 275 I N 0.160 120.666 120.570 -0.107 0.000 2.127 275 I HA -0.260 3.916 4.170 0.010 0.000 0.241 275 I C 2.664 178.760 176.117 -0.034 0.000 1.075 275 I CA 1.983 63.239 61.300 -0.075 0.000 1.334 275 I CB -0.351 37.559 38.000 -0.150 0.000 1.040 275 I HN 0.337 nan 8.210 nan 0.000 0.405 276 E N 1.339 121.492 120.200 -0.078 0.000 2.077 276 E HA -0.158 4.198 4.350 0.010 0.000 0.193 276 E C 2.121 178.814 176.600 0.154 0.000 0.989 276 E CA 1.632 58.039 56.400 0.011 0.000 0.800 276 E CB -0.537 29.106 29.700 -0.096 0.000 0.746 276 E HN 0.411 nan 8.360 nan 0.000 0.452 277 G N 0.084 108.916 108.800 0.054 0.000 2.422 277 G HA2 -0.199 3.767 3.960 0.010 0.000 0.218 277 G HA3 -0.199 3.767 3.960 0.010 0.000 0.218 277 G C 1.681 176.780 174.900 0.332 0.000 1.140 277 G CA 0.865 46.086 45.100 0.203 0.000 0.775 277 G HN 0.436 nan 8.290 nan 0.000 0.545 278 A N 1.018 123.955 122.820 0.196 0.000 1.978 278 A HA -0.053 4.273 4.320 0.010 0.000 0.220 278 A C 2.271 179.963 177.584 0.180 0.000 1.170 278 A CA 1.943 54.082 52.037 0.170 0.000 0.636 278 A CB -0.353 18.702 19.000 0.091 0.000 0.810 278 A HN 0.402 nan 8.150 nan 0.000 0.448 279 K N -1.631 118.885 120.400 0.194 0.000 2.103 279 K HA -0.174 4.152 4.320 0.010 0.000 0.207 279 K C 1.741 178.419 176.600 0.131 0.000 1.048 279 K CA 1.721 58.094 56.287 0.144 0.000 0.930 279 K CB -0.337 32.256 32.500 0.154 0.000 0.716 279 K HN 0.588 nan 8.250 nan 0.000 0.444 280 F N 1.479 121.476 119.950 0.078 0.000 2.163 280 F HA -0.040 4.493 4.527 0.010 0.000 0.297 280 F C 1.826 177.652 175.800 0.044 0.000 1.094 280 F CA 0.975 58.959 58.000 -0.026 0.000 1.290 280 F CB -0.029 38.915 39.000 -0.094 0.000 1.017 280 F HN -0.136 nan 8.300 nan 0.000 0.483 281 I N 0.203 120.954 120.570 0.302 0.000 2.286 281 I HA -0.268 3.908 4.170 0.010 0.000 0.248 281 I C 1.348 177.470 176.117 0.007 0.000 1.115 281 I CA 0.882 62.292 61.300 0.183 0.000 1.392 281 I CB -0.406 37.737 38.000 0.239 0.000 1.065 281 I HN 0.113 nan 8.210 nan 0.000 0.418 282 M N 1.444 121.049 119.600 0.009 0.000 2.752 282 M HA 0.256 4.742 4.480 0.010 0.000 0.216 282 M C 0.866 177.119 176.300 -0.078 0.000 1.261 282 M CA 0.165 55.453 55.300 -0.021 0.000 1.020 282 M CB -1.729 30.875 32.600 0.007 0.000 1.686 282 M HN 0.340 nan 8.290 nan 0.000 0.447 283 G N 0.733 109.437 108.800 -0.161 0.000 2.698 283 G HA2 -0.158 3.808 3.960 0.010 0.000 0.225 283 G HA3 -0.158 3.808 3.960 0.010 0.000 0.225 283 G C -0.254 174.508 174.900 -0.231 0.000 1.345 283 G CA -0.254 44.725 45.100 -0.202 0.000 0.871 283 G HN 0.568 nan 8.290 nan 0.000 0.540 284 D N -1.475 118.805 120.400 -0.200 0.000 3.026 284 D HA -0.134 4.513 4.640 0.010 0.000 0.248 284 D C 0.963 177.109 176.300 -0.257 0.000 1.100 284 D CA 1.354 55.248 54.000 -0.177 0.000 0.855 284 D CB -1.235 39.494 40.800 -0.120 0.000 1.011 284 D HN 1.014 nan 8.370 nan 0.000 0.423 285 S N -0.037 115.488 115.700 -0.292 0.000 2.851 285 S HA -0.015 4.461 4.470 0.010 0.000 0.227 285 S C 1.889 176.395 174.600 -0.157 0.000 0.958 285 S CA 0.562 58.583 58.200 -0.300 0.000 0.990 285 S CB 0.140 63.185 63.200 -0.258 0.000 0.790 285 S HN 0.596 nan 8.310 nan 0.000 0.509 286 S N 1.030 116.625 115.700 -0.175 0.000 2.425 286 S HA -0.059 4.417 4.470 0.010 0.000 0.225 286 S C 2.074 176.515 174.600 -0.265 0.000 1.024 286 S CA 0.682 58.782 58.200 -0.168 0.000 0.951 286 S CB -0.775 62.348 63.200 -0.129 0.000 0.796 286 S HN 0.499 nan 8.310 nan 0.000 0.498 287 V N 0.208 119.904 119.914 -0.365 0.000 2.594 287 V HA -0.173 3.953 4.120 0.010 0.000 0.253 287 V C 2.625 177.973 176.094 -1.244 0.000 1.069 287 V CA 2.066 63.948 62.300 -0.697 0.000 1.082 287 V CB -1.548 29.882 31.823 -0.656 0.000 0.680 287 V HN 0.444 nan 8.190 nan 0.000 0.469 288 Q N 2.158 121.437 119.800 -0.869 0.000 2.014 288 Q HA -0.265 4.081 4.340 0.010 0.000 0.207 288 Q C 1.708 177.448 176.000 -0.433 0.000 0.993 288 Q CA 2.913 58.254 55.803 -0.770 0.000 0.850 288 Q CB -0.804 27.786 28.738 -0.247 0.000 0.916 288 Q HN 0.740 nan 8.270 nan 0.000 0.417 289 D N -0.495 119.749 120.400 -0.259 0.000 2.312 289 D HA -0.108 4.538 4.640 0.010 0.000 0.211 289 D C 1.559 177.786 176.300 -0.123 0.000 0.964 289 D CA 0.817 54.739 54.000 -0.130 0.000 0.877 289 D CB -0.111 40.637 40.800 -0.087 0.000 0.924 289 D HN 0.462 nan 8.370 nan 0.000 0.515 290 Q N -0.489 119.172 119.800 -0.230 0.000 2.123 290 Q HA -0.126 4.220 4.340 0.010 0.000 0.199 290 Q C 1.214 177.223 176.000 0.015 0.000 0.966 290 Q CA 0.946 56.663 55.803 -0.143 0.000 0.845 290 Q CB 0.056 28.669 28.738 -0.209 0.000 0.907 290 Q HN 0.340 nan 8.270 nan 0.000 0.439 291 W N 1.129 122.410 121.300 -0.031 0.000 2.418 291 W HA -0.039 4.627 4.660 0.011 0.000 0.292 291 W C 2.049 178.581 176.519 0.022 0.000 1.213 291 W CA 0.738 58.074 57.345 -0.014 0.000 1.283 291 W CB -0.721 28.708 29.460 -0.052 0.000 1.119 291 W HN 0.235 nan 8.180 nan 0.000 0.542 292 K N 0.884 121.418 120.400 0.222 0.000 2.103 292 K HA -0.249 4.077 4.320 0.010 0.000 0.207 292 K C 1.947 178.606 176.600 0.099 0.000 1.048 292 K CA 2.007 58.395 56.287 0.170 0.000 0.930 292 K CB -0.039 32.523 32.500 0.104 0.000 0.716 292 K HN -0.097 nan 8.250 nan 0.000 0.444 293 E N 0.842 121.061 120.200 0.032 0.000 2.072 293 E HA -0.093 4.263 4.350 0.010 0.000 0.190 293 E C 1.888 178.411 176.600 -0.129 0.000 0.982 293 E CA 1.097 57.448 56.400 -0.081 0.000 0.803 293 E CB -0.162 29.498 29.700 -0.068 0.000 0.755 293 E HN 0.352 nan 8.360 nan 0.000 0.453 294 L N 0.710 121.968 121.223 0.058 0.000 2.201 294 L HA -0.077 4.269 4.340 0.010 0.000 0.212 294 L C 2.319 179.341 176.870 0.253 0.000 1.105 294 L CA 1.248 56.189 54.840 0.168 0.000 0.775 294 L CB -0.447 41.720 42.059 0.180 0.000 0.913 294 L HN 0.209 nan 8.230 nan 0.000 0.440 295 S N -2.607 113.207 115.700 0.190 0.000 2.527 295 S HA -0.110 4.366 4.470 0.010 0.000 0.222 295 S C 0.463 175.215 174.600 0.254 0.000 0.985 295 S CA -0.164 58.119 58.200 0.139 0.000 0.921 295 S CB -0.411 62.914 63.200 0.208 0.000 0.772 295 S HN 0.510 nan 8.310 nan 0.000 0.529 296 H N 2.248 121.388 119.070 0.116 0.000 2.604 296 H HA -0.109 4.453 4.556 0.010 0.000 0.324 296 H C -0.043 175.393 175.328 0.180 0.000 1.068 296 H CA 0.956 57.072 56.048 0.114 0.000 1.091 296 H CB -2.049 27.750 29.762 0.062 0.000 1.611 296 H HN 0.679 nan 8.280 nan 0.000 0.387 297 E N 0.460 120.830 120.200 0.283 0.000 2.428 297 E HA 0.051 4.408 4.350 0.010 0.000 0.257 297 E C 0.878 177.553 176.600 0.125 0.000 1.197 297 E CA -0.338 56.213 56.400 0.252 0.000 0.974 297 E CB 0.662 30.481 29.700 0.197 0.000 0.976 297 E HN 0.434 nan 8.360 nan 0.000 0.463 298 D N 0.000 120.419 120.400 0.031 0.000 6.856 298 D HA 0.000 4.646 4.640 0.010 0.000 0.175 298 D CA 0.000 54.004 54.000 0.007 0.000 0.868 298 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683