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 1oes_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 MG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.658 176.600 0.096 0.000 1.382 2 E CA 0.000 56.436 56.400 0.061 0.000 0.976 2 E CB 0.000 29.730 29.700 0.050 0.000 0.812 3 M N 0.343 120.005 119.600 0.103 0.000 2.357 3 M HA 0.091 4.570 4.480 -0.001 0.000 0.266 3 M C 1.776 178.226 176.300 0.250 0.000 1.095 3 M CA 1.459 56.861 55.300 0.169 0.000 1.156 3 M CB 0.081 32.738 32.600 0.094 0.000 1.365 3 M HN 0.756 nan 8.290 nan 0.000 0.447 4 E N 0.429 120.731 120.200 0.169 0.000 2.047 4 E HA -0.247 4.103 4.350 -0.001 0.000 0.191 4 E C 1.982 178.722 176.600 0.234 0.000 0.987 4 E CA 1.229 57.743 56.400 0.191 0.000 0.799 4 E CB 0.002 29.764 29.700 0.104 0.000 0.752 4 E HN 0.265 nan 8.360 nan 0.000 0.449 5 K N 0.873 121.366 120.400 0.154 0.000 2.034 5 K HA -0.299 4.021 4.320 -0.001 0.000 0.214 5 K C 2.156 178.830 176.600 0.122 0.000 1.051 5 K CA 2.056 58.413 56.287 0.117 0.000 0.931 5 K CB -0.259 32.288 32.500 0.079 0.000 0.715 5 K HN 0.200 nan 8.250 nan 0.000 0.446 6 E N -0.394 119.898 120.200 0.154 0.000 2.058 6 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 6 E C 2.052 178.710 176.600 0.097 0.000 0.997 6 E CA 1.327 57.805 56.400 0.131 0.000 0.801 6 E CB -0.318 29.513 29.700 0.218 0.000 0.746 6 E HN 0.377 nan 8.360 nan 0.000 0.450 7 F N 1.637 121.643 119.950 0.093 0.000 2.087 7 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 7 F C 2.131 177.934 175.800 0.006 0.000 1.100 7 F CA 2.251 60.297 58.000 0.075 0.000 1.226 7 F CB 0.014 39.163 39.000 0.248 0.000 0.983 7 F HN 0.076 nan 8.300 nan 0.000 0.479 8 E N -0.485 119.769 120.200 0.090 0.000 2.072 8 E HA -0.265 4.085 4.350 -0.001 0.000 0.191 8 E C 2.234 178.757 176.600 -0.129 0.000 0.985 8 E CA 0.999 57.385 56.400 -0.024 0.000 0.801 8 E CB -0.370 29.381 29.700 0.085 0.000 0.750 8 E HN 0.463 nan 8.360 nan 0.000 0.452 9 Q N 0.901 120.632 119.800 -0.114 0.000 2.152 9 Q HA -0.212 4.128 4.340 -0.001 0.000 0.206 9 Q C 1.966 177.799 176.000 -0.278 0.000 0.985 9 Q CA 1.446 57.159 55.803 -0.151 0.000 0.863 9 Q CB -0.032 28.641 28.738 -0.108 0.000 0.904 9 Q HN 0.377 nan 8.270 nan 0.000 0.422 10 I N 0.369 120.657 120.570 -0.470 0.000 2.584 10 I HA -0.141 4.029 4.170 -0.001 0.000 0.255 10 I C 1.904 177.574 176.117 -0.744 0.000 1.145 10 I CA 0.707 61.531 61.300 -0.793 0.000 1.462 10 I CB -0.167 36.935 38.000 -1.496 0.000 1.102 10 I HN 0.052 nan 8.210 nan 0.000 0.433 11 D N 1.531 121.606 120.400 -0.541 0.000 2.084 11 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 11 D C 2.139 178.347 176.300 -0.153 0.000 0.985 11 D CA 1.387 55.231 54.000 -0.260 0.000 0.826 11 D CB 0.058 40.691 40.800 -0.278 0.000 0.978 11 D HN 0.354 nan 8.370 nan 0.000 0.456 12 K N -0.417 119.895 120.400 -0.146 0.000 2.155 12 K HA 0.044 4.363 4.320 -0.001 0.000 0.203 12 K C 2.017 178.556 176.600 -0.101 0.000 1.052 12 K CA 1.232 57.464 56.287 -0.091 0.000 0.948 12 K CB -0.336 32.125 32.500 -0.065 0.000 0.728 12 K HN -0.132 nan 8.250 nan 0.000 0.448 13 S N 0.174 115.783 115.700 -0.151 0.000 2.515 13 S HA 0.078 4.548 4.470 -0.001 0.000 0.231 13 S C 1.166 175.683 174.600 -0.138 0.000 0.987 13 S CA 0.638 58.753 58.200 -0.142 0.000 0.936 13 S CB -0.898 62.198 63.200 -0.173 0.000 0.766 13 S HN 0.712 nan 8.310 nan 0.000 0.528 14 G N 1.103 109.812 108.800 -0.151 0.000 2.305 14 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.287 14 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.287 14 G C 0.344 175.182 174.900 -0.104 0.000 1.036 14 G CA 0.608 45.655 45.100 -0.089 0.000 0.887 14 G HN 0.866 nan 8.290 nan 0.000 0.505 15 S N -2.044 113.510 115.700 -0.243 0.000 2.575 15 S HA 0.247 4.717 4.470 -0.001 0.000 0.237 15 S C 1.424 175.916 174.600 -0.179 0.000 0.975 15 S CA 0.184 58.267 58.200 -0.195 0.000 0.960 15 S CB -0.141 62.927 63.200 -0.220 0.000 0.822 15 S HN 0.572 nan 8.310 nan 0.000 0.472 16 W N 2.443 123.708 121.300 -0.059 0.000 2.333 16 W HA -0.150 4.509 4.660 -0.001 0.000 0.316 16 W C 2.743 179.294 176.519 0.053 0.000 1.215 16 W CA 1.104 58.428 57.345 -0.036 0.000 1.278 16 W CB -0.432 28.987 29.460 -0.069 0.000 1.154 16 W HN 0.435 nan 8.180 nan 0.000 0.486 17 A N 0.380 123.372 122.820 0.288 0.000 1.917 17 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 17 A C 1.999 179.713 177.584 0.216 0.000 1.182 17 A CA 2.614 54.795 52.037 0.241 0.000 0.633 17 A CB -1.298 17.795 19.000 0.155 0.000 0.819 17 A HN 0.261 nan 8.150 nan 0.000 0.448 18 A N -0.502 122.392 122.820 0.123 0.000 1.897 18 A HA 0.060 4.379 4.320 -0.001 0.000 0.215 18 A C 2.035 179.663 177.584 0.073 0.000 1.181 18 A CA 1.346 53.424 52.037 0.068 0.000 0.620 18 A CB -0.369 18.638 19.000 0.012 0.000 0.821 18 A HN 0.403 nan 8.150 nan 0.000 0.443 19 I N -1.381 119.238 120.570 0.083 0.000 2.252 19 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 19 I C 2.411 178.644 176.117 0.194 0.000 1.102 19 I CA 1.451 62.809 61.300 0.097 0.000 1.385 19 I CB -1.273 36.747 38.000 0.033 0.000 1.064 19 I HN 0.552 nan 8.210 nan 0.000 0.414 20 Y N 2.150 122.550 120.300 0.168 0.000 2.165 20 Y HA -0.313 4.237 4.550 -0.001 0.000 0.286 20 Y C 2.709 178.687 175.900 0.130 0.000 1.155 20 Y CA 2.092 60.299 58.100 0.178 0.000 1.164 20 Y CB -0.464 38.107 38.460 0.185 0.000 0.978 20 Y HN 0.129 nan 8.280 nan 0.000 0.513 21 Q N 0.415 120.203 119.800 -0.020 0.000 2.230 21 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 21 Q C 1.700 177.656 176.000 -0.073 0.000 0.963 21 Q CA 1.767 57.501 55.803 -0.115 0.000 0.866 21 Q CB -0.277 28.463 28.738 0.004 0.000 0.931 21 Q HN 0.528 nan 8.270 nan 0.000 0.452 22 D N -0.439 119.954 120.400 -0.012 0.000 2.117 22 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 22 D C 1.786 178.101 176.300 0.026 0.000 0.982 22 D CA 0.992 55.007 54.000 0.025 0.000 0.828 22 D CB -0.038 40.784 40.800 0.036 0.000 0.967 22 D HN 0.329 nan 8.370 nan 0.000 0.464 23 I N 0.795 121.364 120.570 -0.002 0.000 2.226 23 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 23 I C 2.693 178.781 176.117 -0.048 0.000 1.100 23 I CA 0.830 62.132 61.300 0.003 0.000 1.374 23 I CB -0.136 37.895 38.000 0.051 0.000 1.057 23 I HN -0.088 nan 8.210 nan 0.000 0.413 24 R N -0.060 120.341 120.500 -0.166 0.000 2.096 24 R HA -0.223 4.117 4.340 -0.001 0.000 0.235 24 R C 2.378 178.665 176.300 -0.022 0.000 1.127 24 R CA 1.584 57.593 56.100 -0.152 0.000 0.968 24 R CB -0.497 29.622 30.300 -0.303 0.000 0.861 24 R HN 0.528 nan 8.270 nan 0.000 0.440 25 H N 0.091 119.107 119.070 -0.091 0.000 2.428 25 H HA -0.026 4.530 4.556 -0.001 0.000 0.296 25 H C 1.306 176.605 175.328 -0.049 0.000 1.062 25 H CA 1.137 57.149 56.048 -0.059 0.000 1.350 25 H CB 0.386 30.119 29.762 -0.048 0.000 1.403 25 H HN 0.337 nan 8.280 nan 0.000 0.533 26 E N 0.570 120.745 120.200 -0.042 0.000 2.204 26 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 26 E C 0.865 177.408 176.600 -0.094 0.000 0.989 26 E CA 0.148 56.501 56.400 -0.078 0.000 0.824 26 E CB 0.171 29.865 29.700 -0.010 0.000 0.756 26 E HN 0.344 nan 8.360 nan 0.000 0.477 27 A N 1.346 124.126 122.820 -0.065 0.000 2.406 27 A HA 0.152 4.471 4.320 -0.001 0.000 0.243 27 A C 0.357 177.890 177.584 -0.085 0.000 1.082 27 A CA -0.247 51.772 52.037 -0.030 0.000 0.786 27 A CB 0.472 19.483 19.000 0.019 0.000 1.029 27 A HN 0.033 nan 8.150 nan 0.000 0.495 28 S N 0.222 115.884 115.700 -0.063 0.000 2.585 28 S HA 0.370 4.840 4.470 -0.001 0.000 0.273 28 S C -0.402 174.031 174.600 -0.278 0.000 1.339 28 S CA -0.095 57.948 58.200 -0.262 0.000 1.028 28 S CB 0.737 63.839 63.200 -0.163 0.000 0.906 28 S HN 0.680 nan 8.310 nan 0.000 0.528 29 D N 0.698 120.735 120.400 -0.604 0.000 2.402 29 D HA 0.484 5.124 4.640 -0.001 0.000 0.252 29 D C -1.502 174.427 176.300 -0.620 0.000 1.294 29 D CA -0.285 53.483 54.000 -0.387 0.000 0.948 29 D CB 0.238 40.914 40.800 -0.206 0.000 1.202 29 D HN 0.198 nan 8.370 nan 0.000 0.561 30 F N 2.641 122.297 119.950 -0.490 0.000 2.541 30 F HA 0.602 5.128 4.527 -0.001 0.000 0.331 30 F C -1.553 174.178 175.800 -0.115 0.000 1.057 30 F CA -1.872 55.840 58.000 -0.480 0.000 0.975 30 F CB 1.141 39.578 39.000 -0.937 0.000 1.246 30 F HN 0.109 nan 8.300 nan 0.000 0.484 31 P HA 0.126 nan 4.420 nan 0.000 0.272 31 P C -0.734 176.744 177.300 0.296 0.000 1.223 31 P CA -0.192 63.029 63.100 0.203 0.000 0.784 31 P CB 0.811 32.596 31.700 0.141 0.000 0.923 32 C N 2.088 121.524 119.300 0.227 0.000 2.955 32 C HA 0.268 4.727 4.460 -0.001 0.000 0.229 32 C C 1.967 177.016 174.990 0.100 0.000 1.842 32 C CA -0.416 58.719 59.018 0.197 0.000 1.539 32 C CB -0.978 26.873 27.740 0.186 0.000 2.869 32 C HN 0.637 nan 8.230 nan 0.000 0.503 33 R N 0.432 120.981 120.500 0.083 0.000 2.096 33 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 33 R C 1.891 178.184 176.300 -0.011 0.000 1.127 33 R CA 1.282 57.403 56.100 0.035 0.000 0.968 33 R CB -0.216 30.108 30.300 0.039 0.000 0.861 33 R HN 0.455 nan 8.270 nan 0.000 0.440 34 V N 1.242 121.154 119.914 -0.003 0.000 2.407 34 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 34 V C 2.470 178.388 176.094 -0.292 0.000 1.055 34 V CA 1.923 64.177 62.300 -0.077 0.000 1.049 34 V CB -0.666 31.171 31.823 0.023 0.000 0.662 34 V HN 0.381 nan 8.190 nan 0.000 0.455 35 A N -0.734 121.950 122.820 -0.227 0.000 2.015 35 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 35 A C 2.107 179.548 177.584 -0.238 0.000 1.163 35 A CA 1.202 53.025 52.037 -0.357 0.000 0.646 35 A CB -0.229 18.780 19.000 0.016 0.000 0.806 35 A HN 0.408 nan 8.150 nan 0.000 0.448 36 K N -0.209 120.118 120.400 -0.121 0.000 2.404 36 K HA 0.255 4.574 4.320 -0.001 0.000 0.194 36 K C -0.013 176.543 176.600 -0.075 0.000 1.023 36 K CA -0.076 56.172 56.287 -0.066 0.000 1.094 36 K CB -0.159 32.332 32.500 -0.016 0.000 0.841 36 K HN 0.455 nan 8.250 nan 0.000 0.523 37 L N 2.262 123.413 121.223 -0.120 0.000 2.453 37 L HA 0.022 4.361 4.340 -0.001 0.000 0.272 37 L C -1.204 175.620 176.870 -0.077 0.000 1.182 37 L CA -1.266 53.519 54.840 -0.091 0.000 0.858 37 L CB 0.153 42.149 42.059 -0.106 0.000 1.120 37 L HN -0.149 nan 8.230 nan 0.000 0.474 38 P HA -0.212 nan 4.420 nan 0.000 0.216 38 P C 1.125 178.412 177.300 -0.021 0.000 1.150 38 P CA 1.352 64.438 63.100 -0.023 0.000 0.843 38 P CB 0.066 31.760 31.700 -0.010 0.000 0.787 39 K N -1.467 118.917 120.400 -0.025 0.000 2.442 39 K HA -0.035 4.284 4.320 -0.001 0.000 0.198 39 K C 1.075 177.670 176.600 -0.009 0.000 1.042 39 K CA 1.201 57.483 56.287 -0.010 0.000 0.958 39 K CB -0.512 31.986 32.500 -0.004 0.000 0.766 39 K HN 0.046 nan 8.250 nan 0.000 0.474 40 N N 0.897 119.561 118.700 -0.060 0.000 2.205 40 N HA 0.018 4.757 4.740 -0.001 0.000 0.201 40 N C 0.794 176.294 175.510 -0.016 0.000 1.128 40 N CA 0.116 53.119 53.050 -0.078 0.000 0.867 40 N CB 0.470 38.716 38.487 -0.402 0.000 0.996 40 N HN 0.228 nan 8.380 nan 0.000 0.503 41 K N 1.780 122.178 120.400 -0.004 0.000 2.103 41 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 41 K C 0.977 177.612 176.600 0.058 0.000 1.048 41 K CA 1.210 57.513 56.287 0.025 0.000 0.930 41 K CB 0.088 32.601 32.500 0.022 0.000 0.716 41 K HN 0.260 nan 8.250 nan 0.000 0.444 42 N N 0.293 119.031 118.700 0.062 0.000 2.521 42 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 42 N C 0.923 176.492 175.510 0.098 0.000 1.146 42 N CA 0.650 53.742 53.050 0.069 0.000 0.893 42 N CB -0.177 38.343 38.487 0.055 0.000 0.975 42 N HN 0.162 nan 8.380 nan 0.000 0.451 43 R N -0.752 119.839 120.500 0.150 0.000 2.334 43 R HA 0.229 4.568 4.340 -0.001 0.000 0.216 43 R C -0.430 175.996 176.300 0.209 0.000 0.905 43 R CA -0.134 56.096 56.100 0.216 0.000 1.064 43 R CB 0.108 30.630 30.300 0.370 0.000 1.046 43 R HN 0.159 nan 8.270 nan 0.000 0.508 44 N N 1.373 120.174 118.700 0.169 0.000 2.362 44 N HA 0.145 4.885 4.740 -0.001 0.000 0.298 44 N C -0.944 174.629 175.510 0.105 0.000 1.048 44 N CA -0.497 52.640 53.050 0.145 0.000 0.858 44 N CB 1.969 40.539 38.487 0.140 0.000 1.218 44 N HN 0.027 nan 8.380 nan 0.000 0.488 45 R N 2.015 122.562 120.500 0.078 0.000 2.308 45 R HA 0.138 4.477 4.340 -0.001 0.000 0.305 45 R C -0.632 175.732 176.300 0.108 0.000 1.053 45 R CA -0.395 55.752 56.100 0.078 0.000 0.957 45 R CB 0.404 30.724 30.300 0.034 0.000 1.022 45 R HN 0.468 nan 8.270 nan 0.000 0.461 46 Y N 3.753 124.059 120.300 0.009 0.000 2.480 46 Y HA 0.000 4.550 4.550 -0.001 0.000 0.338 46 Y C 0.652 176.556 175.900 0.007 0.000 1.220 46 Y CA 0.852 58.958 58.100 0.010 0.000 1.430 46 Y CB 0.549 39.015 38.460 0.009 0.000 1.311 46 Y HN 0.875 nan 8.280 nan 0.000 0.575 47 R N 0.837 121.011 120.500 -0.543 0.000 4.000 47 R HA -0.257 4.083 4.340 -0.001 0.000 0.362 47 R C -0.924 175.281 176.300 -0.157 0.000 1.183 47 R CA 1.316 57.201 56.100 -0.359 0.000 1.011 47 R CB -1.427 28.748 30.300 -0.209 0.000 1.501 47 R HN 0.625 nan 8.270 nan 0.000 0.553 48 D N -0.664 119.671 120.400 -0.108 0.000 2.326 48 D HA 0.364 5.003 4.640 -0.001 0.000 0.251 48 D C 0.070 176.334 176.300 -0.059 0.000 1.023 48 D CA -0.568 53.395 54.000 -0.061 0.000 0.966 48 D CB 1.486 42.270 40.800 -0.027 0.000 1.156 48 D HN -0.148 nan 8.370 nan 0.000 0.494 49 V N 1.206 121.089 119.914 -0.053 0.000 2.999 49 V HA 0.099 4.218 4.120 -0.001 0.000 0.307 49 V C 0.428 176.493 176.094 -0.047 0.000 1.084 49 V CA 0.291 62.555 62.300 -0.059 0.000 1.155 49 V CB 1.321 33.098 31.823 -0.077 0.000 0.975 49 V HN 0.503 nan 8.190 nan 0.000 0.490 50 S N 5.211 120.880 115.700 -0.053 0.000 2.525 50 S HA 0.503 4.973 4.470 -0.001 0.000 0.290 50 S C -2.537 172.001 174.600 -0.104 0.000 1.152 50 S CA -0.968 57.222 58.200 -0.017 0.000 1.072 50 S CB 1.714 64.929 63.200 0.025 0.000 1.027 50 S HN 0.694 nan 8.310 nan 0.000 0.500 51 P HA 0.295 nan 4.420 nan 0.000 0.281 51 P C -0.850 176.438 177.300 -0.021 0.000 1.252 51 P CA -0.514 62.519 63.100 -0.112 0.000 0.778 51 P CB 0.186 31.878 31.700 -0.014 0.000 0.895 52 F N 1.685 121.653 119.950 0.030 0.000 2.563 52 F HA -0.009 4.518 4.527 -0.001 0.000 0.363 52 F C 1.899 177.683 175.800 -0.027 0.000 1.123 52 F CA 0.361 58.375 58.000 0.023 0.000 1.307 52 F CB -0.511 38.469 39.000 -0.033 0.000 1.115 52 F HN 0.326 nan 8.300 nan 0.000 0.592 53 D N 0.655 121.209 120.400 0.256 0.000 2.123 53 D HA -0.245 4.394 4.640 -0.001 0.000 0.196 53 D C 2.047 178.407 176.300 0.101 0.000 0.992 53 D CA 2.346 56.441 54.000 0.157 0.000 0.833 53 D CB -0.471 40.419 40.800 0.148 0.000 0.954 53 D HN 0.825 nan 8.370 nan 0.000 0.455 54 H N -0.102 119.001 119.070 0.054 0.000 2.423 54 H HA 0.043 4.599 4.556 -0.001 0.000 0.297 54 H C 1.598 176.949 175.328 0.038 0.000 1.075 54 H CA 1.793 57.828 56.048 -0.021 0.000 1.342 54 H CB -0.223 29.423 29.762 -0.193 0.000 1.395 54 H HN 0.067 nan 8.280 nan 0.000 0.530 55 S N 0.599 116.043 115.700 -0.427 0.000 2.539 55 S HA 0.108 4.578 4.470 -0.001 0.000 0.221 55 S C 0.845 175.409 174.600 -0.061 0.000 0.987 55 S CA -0.759 57.325 58.200 -0.194 0.000 0.929 55 S CB -0.125 62.948 63.200 -0.212 0.000 0.832 55 S HN 0.621 nan 8.310 nan 0.000 0.492 56 R N 1.306 121.783 120.500 -0.039 0.000 2.643 56 R HA 0.304 4.644 4.340 -0.001 0.000 0.270 56 R C -0.338 175.941 176.300 -0.034 0.000 1.061 56 R CA -0.484 55.601 56.100 -0.025 0.000 1.107 56 R CB 0.187 30.505 30.300 0.031 0.000 0.999 56 R HN 0.125 nan 8.270 nan 0.000 0.460 57 I N 2.692 123.213 120.570 -0.081 0.000 2.441 57 I HA 0.143 4.313 4.170 -0.001 0.000 0.287 57 I C 0.406 176.456 176.117 -0.111 0.000 1.049 57 I CA -0.291 60.949 61.300 -0.099 0.000 1.381 57 I CB 1.192 39.104 38.000 -0.147 0.000 1.409 57 I HN 0.646 nan 8.210 nan 0.000 0.523 58 K N 6.631 126.983 120.400 -0.079 0.000 2.213 58 K HA 0.507 4.826 4.320 -0.001 0.000 0.270 58 K C -0.580 175.925 176.600 -0.160 0.000 1.002 58 K CA -0.723 55.528 56.287 -0.060 0.000 0.868 58 K CB 1.750 34.273 32.500 0.039 0.000 1.093 58 K HN 0.411 nan 8.250 nan 0.000 0.454 59 L N 3.194 124.320 121.223 -0.161 0.000 2.461 59 L HA 0.069 4.408 4.340 -0.001 0.000 0.272 59 L C 0.497 177.323 176.870 -0.073 0.000 1.197 59 L CA 0.033 54.754 54.840 -0.198 0.000 0.836 59 L CB 0.061 42.014 42.059 -0.176 0.000 1.105 59 L HN 0.622 nan 8.230 nan 0.000 0.477 60 H N 1.746 120.814 119.070 -0.004 0.000 2.557 60 H HA 0.152 4.707 4.556 -0.001 0.000 0.236 60 H C -0.417 174.916 175.328 0.009 0.000 1.676 60 H CA -0.542 55.513 56.048 0.012 0.000 1.197 60 H CB 0.078 29.862 29.762 0.036 0.000 1.604 60 H HN 0.516 nan 8.280 nan 0.000 0.509 61 Q N -0.615 119.238 119.800 0.087 0.000 2.387 61 Q HA 0.322 4.661 4.340 -0.001 0.000 0.273 61 Q C -0.052 175.971 176.000 0.039 0.000 1.089 61 Q CA -0.920 54.912 55.803 0.048 0.000 0.824 61 Q CB 2.019 30.763 28.738 0.009 0.000 1.367 61 Q HN 0.265 nan 8.270 nan 0.000 0.443 62 E N 0.843 121.063 120.200 0.033 0.000 2.158 62 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 62 E C 0.487 177.101 176.600 0.023 0.000 0.982 62 E CA 1.162 57.579 56.400 0.029 0.000 0.823 62 E CB 0.260 29.976 29.700 0.025 0.000 0.766 62 E HN 0.760 nan 8.360 nan 0.000 0.468 63 D N 0.363 120.774 120.400 0.019 0.000 2.088 63 D HA -0.111 4.529 4.640 -0.001 0.000 0.196 63 D C 0.302 176.613 176.300 0.017 0.000 0.983 63 D CA 0.990 55.001 54.000 0.019 0.000 0.846 63 D CB 0.288 41.100 40.800 0.021 0.000 0.992 63 D HN -0.088 nan 8.370 nan 0.000 0.448 64 N N -0.660 118.043 118.700 0.004 0.000 2.500 64 N HA 0.098 4.837 4.740 -0.001 0.000 0.291 64 N C -1.426 174.075 175.510 -0.016 0.000 1.092 64 N CA -0.449 52.607 53.050 0.011 0.000 0.890 64 N CB 1.580 40.081 38.487 0.024 0.000 1.466 64 N HN 0.050 nan 8.380 nan 0.000 0.507 65 D N 1.856 122.269 120.400 0.021 0.000 2.328 65 D HA -0.036 4.604 4.640 -0.001 0.000 0.226 65 D C -0.078 176.224 176.300 0.002 0.000 1.066 65 D CA 0.003 54.003 54.000 -0.000 0.000 0.861 65 D CB -0.505 40.315 40.800 0.034 0.000 0.912 65 D HN 0.430 nan 8.370 nan 0.000 0.521 66 Y N 0.916 121.165 120.300 -0.086 0.000 2.316 66 Y HA 0.472 5.021 4.550 -0.001 0.000 0.331 66 Y C -0.662 175.192 175.900 -0.076 0.000 1.083 66 Y CA -0.975 57.087 58.100 -0.062 0.000 1.206 66 Y CB 0.604 39.048 38.460 -0.027 0.000 1.195 66 Y HN -0.008 nan 8.280 nan 0.000 0.497 67 I N 6.060 126.061 120.570 -0.948 0.000 2.722 67 I HA 0.279 4.449 4.170 -0.001 0.000 0.295 67 I C -1.118 174.376 176.117 -1.038 0.000 1.161 67 I CA -0.953 59.869 61.300 -0.796 0.000 1.032 67 I CB 1.626 39.408 38.000 -0.363 0.000 1.244 67 I HN 0.665 nan 8.210 nan 0.000 0.421 68 N N 6.221 124.520 118.700 -0.668 0.000 2.605 68 N HA 0.394 5.134 4.740 -0.001 0.000 0.282 68 N C -1.123 174.255 175.510 -0.220 0.000 1.206 68 N CA 0.314 53.171 53.050 -0.322 0.000 1.074 68 N CB -0.126 38.319 38.487 -0.070 0.000 1.434 68 N HN 0.656 nan 8.380 nan 0.000 0.506 69 A N 1.276 123.956 122.820 -0.234 0.000 2.574 69 A HA 0.702 5.022 4.320 -0.001 0.000 0.297 69 A C -0.960 176.547 177.584 -0.128 0.000 1.062 69 A CA -0.669 51.270 52.037 -0.163 0.000 0.686 69 A CB 1.235 20.122 19.000 -0.187 0.000 1.285 69 A HN 0.334 nan 8.150 nan 0.000 0.403 70 S N 0.403 116.050 115.700 -0.089 0.000 2.536 70 S HA 0.606 5.076 4.470 -0.001 0.000 0.287 70 S C -1.027 173.556 174.600 -0.028 0.000 1.101 70 S CA -0.491 57.676 58.200 -0.055 0.000 0.950 70 S CB 1.556 64.727 63.200 -0.050 0.000 1.056 70 S HN 0.998 nan 8.310 nan 0.000 0.481 71 L N 3.409 124.622 121.223 -0.017 0.000 2.260 71 L HA 0.554 4.894 4.340 -0.001 0.000 0.289 71 L C -1.417 175.397 176.870 -0.092 0.000 1.057 71 L CA -0.202 54.613 54.840 -0.041 0.000 0.811 71 L CB 0.025 42.054 42.059 -0.049 0.000 1.184 71 L HN 0.510 nan 8.230 nan 0.000 0.429 72 I N 5.743 126.226 120.570 -0.145 0.000 2.304 72 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 72 I C 0.078 175.891 176.117 -0.507 0.000 1.018 72 I CA 0.013 61.087 61.300 -0.377 0.000 1.260 72 I CB 0.959 38.962 38.000 0.005 0.000 1.390 72 I HN 0.493 nan 8.210 nan 0.000 0.475 73 K N 7.053 126.816 120.400 -1.062 0.000 2.425 73 K HA 0.498 4.817 4.320 -0.001 0.000 0.259 73 K C -1.115 175.261 176.600 -0.374 0.000 0.978 73 K CA -0.663 55.295 56.287 -0.548 0.000 0.883 73 K CB 0.811 33.081 32.500 -0.384 0.000 1.110 73 K HN 0.411 nan 8.250 nan 0.000 0.436 74 M N 3.924 123.427 119.600 -0.161 0.000 2.152 74 M HA 0.106 4.585 4.480 -0.001 0.000 0.354 74 M C 0.896 177.184 176.300 -0.019 0.000 1.173 74 M CA 0.024 55.310 55.300 -0.023 0.000 1.110 74 M CB 0.671 33.306 32.600 0.059 0.000 1.366 74 M HN 0.704 nan 8.290 nan 0.000 0.415 75 E N 2.511 122.719 120.200 0.014 0.000 2.038 75 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 75 E C 1.523 178.127 176.600 0.006 0.000 1.000 75 E CA 1.821 58.228 56.400 0.012 0.000 0.803 75 E CB 0.298 30.024 29.700 0.043 0.000 0.750 75 E HN 0.754 nan 8.360 nan 0.000 0.448 76 E N -0.472 119.741 120.200 0.021 0.000 2.077 76 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 76 E C 1.770 178.372 176.600 0.003 0.000 0.989 76 E CA 0.955 57.363 56.400 0.014 0.000 0.800 76 E CB -0.106 29.608 29.700 0.024 0.000 0.746 76 E HN 0.318 nan 8.360 nan 0.000 0.452 77 A N 0.210 123.032 122.820 0.005 0.000 2.167 77 A HA -0.063 4.257 4.320 -0.001 0.000 0.214 77 A C 0.681 178.245 177.584 -0.033 0.000 1.151 77 A CA 0.407 52.440 52.037 -0.005 0.000 0.735 77 A CB 0.117 19.127 19.000 0.016 0.000 0.802 77 A HN 0.314 nan 8.150 nan 0.000 0.467 78 Q N -0.656 119.118 119.800 -0.044 0.000 2.451 78 Q HA -0.161 4.178 4.340 -0.001 0.000 0.305 78 Q C -0.746 175.184 176.000 -0.118 0.000 1.345 78 Q CA 0.895 56.656 55.803 -0.070 0.000 0.854 78 Q CB -1.179 27.526 28.738 -0.056 0.000 1.162 78 Q HN 0.669 nan 8.270 nan 0.000 0.440 79 R N -0.408 119.995 120.500 -0.161 0.000 2.686 79 R HA 0.637 4.976 4.340 -0.001 0.000 0.286 79 R C -0.363 175.680 176.300 -0.428 0.000 0.969 79 R CA -0.570 55.331 56.100 -0.330 0.000 0.898 79 R CB 2.086 32.153 30.300 -0.388 0.000 1.183 79 R HN -0.024 nan 8.270 nan 0.000 0.456 80 S N 1.954 117.336 115.700 -0.531 0.000 2.513 80 S HA 0.700 5.170 4.470 -0.001 0.000 0.299 80 S C -1.399 172.824 174.600 -0.630 0.000 1.087 80 S CA -0.565 57.361 58.200 -0.456 0.000 1.012 80 S CB 1.150 64.201 63.200 -0.249 0.000 1.044 80 S HN 0.371 nan 8.310 nan 0.000 0.485 81 Y N 0.672 120.923 120.300 -0.082 0.000 2.477 81 Y HA 0.585 5.134 4.550 -0.001 0.000 0.347 81 Y C -0.324 175.536 175.900 -0.068 0.000 0.981 81 Y CA -0.958 57.116 58.100 -0.044 0.000 1.033 81 Y CB 0.868 39.330 38.460 0.004 0.000 1.245 81 Y HN 0.438 nan 8.280 nan 0.000 0.455 82 I N 4.113 124.729 120.570 0.077 0.000 2.321 82 I HA 0.274 4.444 4.170 -0.001 0.000 0.291 82 I C -1.100 175.028 176.117 0.018 0.000 0.998 82 I CA -0.539 60.764 61.300 0.003 0.000 1.227 82 I CB 0.884 38.842 38.000 -0.070 0.000 1.368 82 I HN 0.346 nan 8.210 nan 0.000 0.466 83 L N 6.282 127.509 121.223 0.008 0.000 2.295 83 L HA 0.601 4.940 4.340 -0.001 0.000 0.285 83 L C 0.163 177.016 176.870 -0.028 0.000 1.035 83 L CA 0.190 55.031 54.840 0.001 0.000 0.806 83 L CB 1.740 43.799 42.059 -0.000 0.000 1.214 83 L HN 0.541 nan 8.230 nan 0.000 0.426 84 T N 1.474 116.023 114.554 -0.009 0.000 2.812 84 T HA 0.468 4.818 4.350 -0.001 0.000 0.294 84 T C -1.129 173.564 174.700 -0.011 0.000 1.159 84 T CA -0.667 61.411 62.100 -0.035 0.000 1.008 84 T CB 1.383 70.216 68.868 -0.058 0.000 1.289 84 T HN 0.650 nan 8.240 nan 0.000 0.514 85 Q N 0.997 120.765 119.800 -0.054 0.000 2.312 85 Q HA 0.573 4.913 4.340 -0.001 0.000 0.236 85 Q C 0.533 176.434 176.000 -0.164 0.000 0.965 85 Q CA -0.828 54.940 55.803 -0.058 0.000 0.894 85 Q CB 0.352 29.057 28.738 -0.056 0.000 1.225 85 Q HN 0.777 nan 8.270 nan 0.000 0.478 86 G N 2.314 111.038 108.800 -0.128 0.000 2.305 86 G HA2 0.232 4.192 3.960 -0.001 0.000 0.243 86 G HA3 0.232 4.192 3.960 -0.001 0.000 0.243 86 G C -2.335 172.341 174.900 -0.373 0.000 1.288 86 G CA -0.871 44.037 45.100 -0.320 0.000 0.901 86 G HN 0.485 nan 8.290 nan 0.000 0.516 87 P HA 0.034 nan 4.420 nan 0.000 0.265 87 P C 0.180 177.350 177.300 -0.217 0.000 1.187 87 P CA 0.142 62.950 63.100 -0.486 0.000 0.766 87 P CB 0.630 31.850 31.700 -0.799 0.000 0.820 88 L N 5.904 127.042 121.223 -0.142 0.000 2.416 88 L HA 0.282 4.622 4.340 -0.001 0.000 0.262 88 L C -1.091 175.748 176.870 -0.052 0.000 1.093 88 L CA -1.960 52.839 54.840 -0.068 0.000 0.801 88 L CB 0.552 42.586 42.059 -0.042 0.000 1.191 88 L HN 0.297 nan 8.230 nan 0.000 0.459 89 P HA -0.168 nan 4.420 nan 0.000 0.217 89 P C 0.439 177.734 177.300 -0.008 0.000 1.151 89 P CA 1.443 64.543 63.100 -0.001 0.000 0.849 89 P CB 0.134 31.834 31.700 0.000 0.000 0.787 90 N N -2.481 116.193 118.700 -0.044 0.000 2.236 90 N HA 0.033 4.772 4.740 -0.001 0.000 0.196 90 N C 0.766 176.133 175.510 -0.238 0.000 1.114 90 N CA 0.759 53.759 53.050 -0.083 0.000 0.859 90 N CB 0.028 38.486 38.487 -0.048 0.000 0.982 90 N HN 0.261 nan 8.380 nan 0.000 0.493 91 T N -3.768 110.644 114.554 -0.236 0.000 3.182 91 T HA 0.173 4.523 4.350 -0.001 0.000 0.277 91 T C 1.684 176.229 174.700 -0.259 0.000 1.013 91 T CA -0.293 61.574 62.100 -0.389 0.000 0.900 91 T CB -0.804 67.961 68.868 -0.171 0.000 1.098 91 T HN 0.000 nan 8.240 nan 0.000 0.543 92 C N 1.415 120.606 119.300 -0.181 0.000 2.446 92 C HA 0.170 4.629 4.460 -0.001 0.000 0.277 92 C C 3.061 177.843 174.990 -0.347 0.000 1.275 92 C CA 0.915 59.825 59.018 -0.180 0.000 1.727 92 C CB -1.299 26.495 27.740 0.089 0.000 2.010 92 C HN 0.774 nan 8.230 nan 0.000 0.486 93 G N -0.422 108.215 108.800 -0.271 0.000 2.418 93 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 93 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 93 G C 1.160 176.085 174.900 0.041 0.000 1.158 93 G CA 0.907 45.915 45.100 -0.153 0.000 0.771 93 G HN 0.746 nan 8.290 nan 0.000 0.545 94 H N -1.110 117.930 119.070 -0.050 0.000 2.319 94 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 94 H C 2.287 177.548 175.328 -0.111 0.000 1.092 94 H CA 1.120 57.130 56.048 -0.063 0.000 1.302 94 H CB -0.181 29.543 29.762 -0.064 0.000 1.373 94 H HN 0.391 nan 8.280 nan 0.000 0.497 95 F N 0.631 120.460 119.950 -0.202 0.000 2.069 95 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 95 F C 1.735 177.285 175.800 -0.417 0.000 1.113 95 F CA 1.488 59.231 58.000 -0.428 0.000 1.214 95 F CB -0.429 38.150 39.000 -0.701 0.000 0.978 95 F HN 0.099 nan 8.300 nan 0.000 0.474 96 W N 0.880 122.182 121.300 0.004 0.000 2.467 96 W HA -0.056 4.603 4.660 -0.001 0.000 0.275 96 W C 2.513 179.025 176.519 -0.011 0.000 1.239 96 W CA 1.024 58.358 57.345 -0.018 0.000 1.266 96 W CB -0.423 29.022 29.460 -0.024 0.000 1.112 96 W HN 0.163 nan 8.180 nan 0.000 0.576 97 E N 0.838 121.125 120.200 0.145 0.000 2.051 97 E HA -0.305 4.044 4.350 -0.001 0.000 0.192 97 E C 2.157 178.785 176.600 0.048 0.000 0.991 97 E CA 1.746 58.212 56.400 0.110 0.000 0.799 97 E CB -0.367 29.363 29.700 0.049 0.000 0.748 97 E HN 0.283 nan 8.360 nan 0.000 0.449 98 M N 0.325 119.855 119.600 -0.116 0.000 2.080 98 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 98 M C 2.116 178.308 176.300 -0.180 0.000 1.068 98 M CA 1.483 56.656 55.300 -0.212 0.000 1.109 98 M CB -0.013 32.386 32.600 -0.335 0.000 1.342 98 M HN 0.091 nan 8.290 nan 0.000 0.405 99 V N 0.187 119.963 119.914 -0.231 0.000 2.332 99 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 99 V C 2.144 178.286 176.094 0.079 0.000 1.055 99 V CA 2.299 64.535 62.300 -0.106 0.000 1.038 99 V CB -1.178 30.638 31.823 -0.011 0.000 0.651 99 V HN 0.771 nan 8.190 nan 0.000 0.450 100 W N 1.273 122.596 121.300 0.038 0.000 2.332 100 W HA -0.200 4.460 4.660 -0.001 0.000 0.321 100 W C 2.386 178.922 176.519 0.029 0.000 1.219 100 W CA 2.255 59.638 57.345 0.062 0.000 1.277 100 W CB -0.296 29.213 29.460 0.083 0.000 1.161 100 W HN 0.345 nan 8.180 nan 0.000 0.476 101 E N -0.339 119.989 120.200 0.213 0.000 2.150 101 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 101 E C 2.003 178.607 176.600 0.006 0.000 0.985 101 E CA 1.047 57.526 56.400 0.131 0.000 0.814 101 E CB -0.250 29.456 29.700 0.010 0.000 0.752 101 E HN 0.208 nan 8.360 nan 0.000 0.466 102 Q N 0.263 120.027 119.800 -0.060 0.000 2.451 102 Q HA 0.023 4.362 4.340 -0.001 0.000 0.206 102 Q C 0.105 176.062 176.000 -0.071 0.000 0.947 102 Q CA 0.345 56.108 55.803 -0.067 0.000 0.937 102 Q CB 0.296 28.973 28.738 -0.103 0.000 1.025 102 Q HN 0.209 nan 8.270 nan 0.000 0.511 103 K N 0.187 120.520 120.400 -0.111 0.000 3.160 103 K HA -0.110 4.210 4.320 -0.001 0.000 0.280 103 K C -0.539 176.029 176.600 -0.054 0.000 1.154 103 K CA 0.378 56.587 56.287 -0.129 0.000 0.822 103 K CB -1.859 30.575 32.500 -0.109 0.000 1.239 103 K HN 0.084 nan 8.250 nan 0.000 0.489 104 S N 0.533 116.203 115.700 -0.050 0.000 2.560 104 S HA 0.058 4.528 4.470 -0.001 0.000 0.284 104 S C 1.285 175.878 174.600 -0.011 0.000 1.327 104 S CA -0.553 57.633 58.200 -0.022 0.000 1.055 104 S CB 1.514 64.690 63.200 -0.041 0.000 0.868 104 S HN 0.251 nan 8.310 nan 0.000 0.506 105 R N 1.307 121.778 120.500 -0.049 0.000 2.146 105 R HA 0.144 4.484 4.340 -0.001 0.000 0.206 105 R C 0.776 177.071 176.300 -0.009 0.000 1.049 105 R CA 0.483 56.504 56.100 -0.133 0.000 1.029 105 R CB -0.082 29.900 30.300 -0.530 0.000 0.949 105 R HN 0.736 nan 8.270 nan 0.000 0.471 106 G N 0.120 108.941 108.800 0.034 0.000 2.519 106 G HA2 0.519 4.478 3.960 -0.001 0.000 0.307 106 G HA3 0.519 4.478 3.960 -0.001 0.000 0.307 106 G C -1.568 173.409 174.900 0.128 0.000 1.266 106 G CA -0.346 44.836 45.100 0.137 0.000 0.970 106 G HN -0.029 nan 8.290 nan 0.000 0.481 107 V N 1.089 121.108 119.914 0.175 0.000 2.487 107 V HA 0.481 4.601 4.120 -0.001 0.000 0.298 107 V C -0.434 175.675 176.094 0.024 0.000 1.028 107 V CA -0.679 61.701 62.300 0.133 0.000 0.860 107 V CB 1.821 33.819 31.823 0.292 0.000 0.991 107 V HN 0.556 nan 8.190 nan 0.000 0.427 108 V N 6.050 125.944 119.914 -0.034 0.000 2.357 108 V HA 0.481 4.600 4.120 -0.001 0.000 0.284 108 V C -0.111 175.867 176.094 -0.193 0.000 1.018 108 V CA -0.325 61.896 62.300 -0.132 0.000 0.841 108 V CB 1.481 33.042 31.823 -0.436 0.000 0.991 108 V HN 0.907 nan 8.190 nan 0.000 0.437 109 M N 6.071 125.553 119.600 -0.197 0.000 2.114 109 M HA 0.511 4.990 4.480 -0.001 0.000 0.332 109 M C -0.564 175.663 176.300 -0.121 0.000 1.014 109 M CA -0.399 54.679 55.300 -0.371 0.000 0.956 109 M CB 1.041 33.461 32.600 -0.300 0.000 1.551 109 M HN 0.570 nan 8.290 nan 0.000 0.427 110 L N 5.419 126.500 121.223 -0.237 0.000 2.872 110 L HA 0.319 4.659 4.340 -0.001 0.000 0.245 110 L C -0.049 176.795 176.870 -0.043 0.000 1.211 110 L CA -0.393 54.395 54.840 -0.086 0.000 1.013 110 L CB -0.726 41.225 42.059 -0.181 0.000 1.326 110 L HN 0.706 nan 8.230 nan 0.000 0.525 111 N N -0.735 117.979 118.700 0.024 0.000 2.525 111 N HA 0.389 5.129 4.740 -0.001 0.000 0.270 111 N C -0.838 174.836 175.510 0.274 0.000 1.321 111 N CA -0.892 52.206 53.050 0.080 0.000 0.797 111 N CB 1.593 40.087 38.487 0.012 0.000 1.529 111 N HN -0.065 nan 8.380 nan 0.000 0.491 112 R N -0.006 120.623 120.500 0.215 0.000 2.500 112 R HA 0.332 4.672 4.340 -0.001 0.000 0.275 112 R C 1.304 177.743 176.300 0.232 0.000 1.051 112 R CA -0.713 55.552 56.100 0.275 0.000 1.088 112 R CB 1.277 31.663 30.300 0.142 0.000 1.063 112 R HN 0.358 nan 8.270 nan 0.000 0.511 113 V N 1.743 121.811 119.914 0.257 0.000 2.392 113 V HA -0.198 3.922 4.120 -0.001 0.000 0.249 113 V C 1.043 177.198 176.094 0.102 0.000 1.059 113 V CA 1.625 64.028 62.300 0.173 0.000 1.051 113 V CB -0.285 31.607 31.823 0.115 0.000 0.658 113 V HN 0.651 nan 8.190 nan 0.000 0.455 114 M N 0.048 119.699 119.600 0.086 0.000 2.243 114 M HA 0.454 4.934 4.480 -0.001 0.000 0.324 114 M C -0.953 175.375 176.300 0.047 0.000 1.031 114 M CA -0.033 55.298 55.300 0.052 0.000 0.949 114 M CB 1.566 34.187 32.600 0.036 0.000 1.615 114 M HN 0.158 nan 8.290 nan 0.000 0.430 115 E N 3.448 123.664 120.200 0.028 0.000 2.314 115 E HA 0.362 4.711 4.350 -0.001 0.000 0.272 115 E C -0.967 175.627 176.600 -0.009 0.000 0.884 115 E CA -0.858 55.546 56.400 0.007 0.000 0.753 115 E CB 1.881 31.573 29.700 -0.013 0.000 1.213 115 E HN 0.686 nan 8.360 nan 0.000 0.432 116 K N 0.787 121.182 120.400 -0.009 0.000 3.069 116 K HA -0.265 4.055 4.320 -0.001 0.000 0.267 116 K C 0.599 177.216 176.600 0.028 0.000 1.082 116 K CA 0.622 56.914 56.287 0.008 0.000 0.782 116 K CB -1.539 30.932 32.500 -0.048 0.000 1.230 116 K HN 1.056 nan 8.250 nan 0.000 0.488 117 G N -0.433 108.383 108.800 0.028 0.000 2.168 117 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.257 117 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.257 117 G C -0.100 174.813 174.900 0.022 0.000 0.997 117 G CA 0.595 45.711 45.100 0.027 0.000 0.708 117 G HN 0.611 nan 8.290 nan 0.000 0.520 118 S N -1.105 114.606 115.700 0.019 0.000 2.548 118 S HA 0.724 5.194 4.470 -0.001 0.000 0.286 118 S C 0.139 174.752 174.600 0.021 0.000 1.098 118 S CA -0.883 57.328 58.200 0.018 0.000 0.930 118 S CB 1.052 64.263 63.200 0.018 0.000 1.070 118 S HN 0.598 nan 8.310 nan 0.000 0.480 119 L N 4.643 125.879 121.223 0.021 0.000 2.410 119 L HA 0.358 4.697 4.340 -0.001 0.000 0.273 119 L C 1.030 177.921 176.870 0.034 0.000 1.144 119 L CA -0.353 54.504 54.840 0.027 0.000 0.863 119 L CB 0.515 42.586 42.059 0.019 0.000 1.140 119 L HN 0.666 nan 8.230 nan 0.000 0.463 120 K N 2.176 122.606 120.400 0.049 0.000 2.348 120 K HA 0.193 4.513 4.320 -0.001 0.000 0.194 120 K C 0.152 176.794 176.600 0.070 0.000 1.052 120 K CA 0.321 56.640 56.287 0.054 0.000 1.004 120 K CB 0.461 32.995 32.500 0.057 0.000 0.873 120 K HN 0.817 nan 8.250 nan 0.000 0.523 121 C N -2.152 117.201 119.300 0.088 0.000 3.306 121 C HA 0.792 5.251 4.460 -0.001 0.000 0.335 121 C C -0.179 174.860 174.990 0.083 0.000 1.382 121 C CA -1.715 57.352 59.018 0.081 0.000 1.254 121 C CB 0.721 28.537 27.740 0.126 0.000 1.555 121 C HN 0.251 nan 8.230 nan 0.000 0.463 122 A N 0.500 123.360 122.820 0.066 0.000 2.425 122 A HA 0.497 4.817 4.320 -0.001 0.000 0.242 122 A C 0.333 177.975 177.584 0.096 0.000 1.077 122 A CA 0.228 52.303 52.037 0.064 0.000 0.781 122 A CB 0.114 19.147 19.000 0.054 0.000 1.020 122 A HN 1.129 nan 8.150 nan 0.000 0.494 123 Q N 1.264 121.035 119.800 -0.048 0.000 2.489 123 Q HA 0.207 4.547 4.340 -0.001 0.000 0.231 123 Q C -0.141 175.761 176.000 -0.164 0.000 1.273 123 Q CA 0.515 56.142 55.803 -0.294 0.000 0.898 123 Q CB -0.613 27.916 28.738 -0.348 0.000 1.545 123 Q HN 0.719 nan 8.270 nan 0.000 0.538 124 Y N 1.317 121.604 120.300 -0.022 0.000 2.466 124 Y HA 0.315 4.864 4.550 -0.001 0.000 0.272 124 Y C -0.458 175.792 175.900 0.584 0.000 1.169 124 Y CA -1.143 57.114 58.100 0.261 0.000 1.285 124 Y CB -0.291 38.215 38.460 0.077 0.000 1.078 124 Y HN 0.408 nan 8.280 nan 0.000 0.523 125 W N 0.748 121.985 121.300 -0.106 0.000 2.864 125 W HA 0.784 5.444 4.660 -0.001 0.000 0.343 125 W C -3.146 173.302 176.519 -0.118 0.000 1.109 125 W CA -3.282 54.014 57.345 -0.081 0.000 1.192 125 W CB 0.831 30.113 29.460 -0.297 0.000 1.426 125 W HN -0.343 nan 8.180 nan 0.000 0.529 126 P HA 0.067 nan 4.420 nan 0.000 0.276 126 P C -0.170 177.040 177.300 -0.149 0.000 1.230 126 P CA 0.291 63.302 63.100 -0.149 0.000 0.776 126 P CB 1.589 33.248 31.700 -0.069 0.000 0.888 127 Q N 1.027 120.696 119.800 -0.218 0.000 2.424 127 Q HA 0.052 4.392 4.340 -0.001 0.000 0.204 127 Q C 0.165 176.141 176.000 -0.040 0.000 0.933 127 Q CA 0.917 56.642 55.803 -0.130 0.000 0.929 127 Q CB 0.199 28.828 28.738 -0.183 0.000 1.037 127 Q HN 0.458 nan 8.270 nan 0.000 0.511 128 K N -0.384 119.988 120.400 -0.048 0.000 2.443 128 K HA 0.151 4.471 4.320 -0.001 0.000 0.252 128 K C -0.337 176.248 176.600 -0.025 0.000 0.933 128 K CA -0.338 55.931 56.287 -0.030 0.000 0.792 128 K CB 1.753 34.227 32.500 -0.043 0.000 1.185 128 K HN -0.165 nan 8.250 nan 0.000 0.425 129 E N 1.503 121.695 120.200 -0.012 0.000 2.114 129 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 129 E C 1.405 177.991 176.600 -0.024 0.000 1.008 129 E CA 1.824 58.216 56.400 -0.013 0.000 0.810 129 E CB 0.176 29.872 29.700 -0.007 0.000 0.739 129 E HN 0.589 nan 8.360 nan 0.000 0.456 130 E N 0.564 120.747 120.200 -0.028 0.000 2.481 130 E HA -0.064 4.285 4.350 -0.001 0.000 0.195 130 E C 0.027 176.601 176.600 -0.044 0.000 1.047 130 E CA 0.525 56.906 56.400 -0.032 0.000 0.867 130 E CB 0.165 29.849 29.700 -0.028 0.000 0.858 130 E HN 0.074 nan 8.360 nan 0.000 0.513 131 K N 2.849 123.218 120.400 -0.053 0.000 2.499 131 K HA 0.101 4.421 4.320 -0.001 0.000 0.215 131 K C 0.088 176.637 176.600 -0.085 0.000 1.041 131 K CA -0.344 55.901 56.287 -0.070 0.000 1.031 131 K CB 1.049 33.505 32.500 -0.074 0.000 1.479 131 K HN 0.178 nan 8.250 nan 0.000 0.518 132 E N 3.334 123.481 120.200 -0.087 0.000 2.391 132 E HA 0.147 4.497 4.350 -0.001 0.000 0.255 132 E C -0.495 176.010 176.600 -0.158 0.000 1.187 132 E CA -0.086 56.250 56.400 -0.106 0.000 0.941 132 E CB 0.977 30.622 29.700 -0.091 0.000 1.010 132 E HN 0.275 nan 8.360 nan 0.000 0.458 133 M N 1.395 120.865 119.600 -0.216 0.000 2.383 133 M HA 0.402 4.882 4.480 -0.001 0.000 0.325 133 M C -0.574 175.428 176.300 -0.496 0.000 1.092 133 M CA -0.817 54.253 55.300 -0.384 0.000 0.961 133 M CB 1.725 34.056 32.600 -0.448 0.000 1.672 133 M HN 0.360 nan 8.290 nan 0.000 0.438 134 I N 3.159 123.410 120.570 -0.532 0.000 2.378 134 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 134 I C -1.205 174.582 176.117 -0.550 0.000 0.992 134 I CA -0.400 60.654 61.300 -0.411 0.000 1.154 134 I CB 1.158 39.035 38.000 -0.205 0.000 1.315 134 I HN 0.578 nan 8.210 nan 0.000 0.448 135 F N 4.714 124.669 119.950 0.009 0.000 2.293 135 F HA 0.353 4.880 4.527 -0.001 0.000 0.370 135 F C 1.553 177.368 175.800 0.025 0.000 1.090 135 F CA -0.582 57.443 58.000 0.042 0.000 1.133 135 F CB 0.635 39.697 39.000 0.104 0.000 1.360 135 F HN 0.475 nan 8.300 nan 0.000 0.489 136 E N 1.113 121.384 120.200 0.120 0.000 2.107 136 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 136 E C 1.482 178.136 176.600 0.091 0.000 0.982 136 E CA 1.328 57.769 56.400 0.068 0.000 0.809 136 E CB -0.050 29.669 29.700 0.032 0.000 0.756 136 E HN 0.649 nan 8.360 nan 0.000 0.459 137 D N 1.381 121.857 120.400 0.127 0.000 2.178 137 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 137 D C 1.728 178.105 176.300 0.129 0.000 0.980 137 D CA 1.830 55.906 54.000 0.127 0.000 0.842 137 D CB -0.454 40.435 40.800 0.148 0.000 0.948 137 D HN 0.248 nan 8.370 nan 0.000 0.472 138 T N -4.062 110.581 114.554 0.149 0.000 3.084 138 T HA 0.138 4.488 4.350 -0.001 0.000 0.270 138 T C 0.576 175.305 174.700 0.047 0.000 1.008 138 T CA -0.156 62.007 62.100 0.105 0.000 0.900 138 T CB -0.534 68.412 68.868 0.129 0.000 1.084 138 T HN 0.251 nan 8.240 nan 0.000 0.538 139 N N 0.822 119.553 118.700 0.053 0.000 2.756 139 N HA -0.121 4.619 4.740 -0.001 0.000 0.248 139 N C -1.091 174.389 175.510 -0.051 0.000 1.062 139 N CA 0.244 53.289 53.050 -0.008 0.000 0.696 139 N CB -1.035 37.423 38.487 -0.048 0.000 0.946 139 N HN 0.552 nan 8.380 nan 0.000 0.548 140 L N 0.511 121.760 121.223 0.044 0.000 2.370 140 L HA 0.516 4.856 4.340 -0.001 0.000 0.266 140 L C 0.047 176.969 176.870 0.086 0.000 1.002 140 L CA -0.748 54.115 54.840 0.038 0.000 0.818 140 L CB 2.105 44.239 42.059 0.124 0.000 1.325 140 L HN 0.032 nan 8.230 nan 0.000 0.418 141 K N 1.982 122.387 120.400 0.008 0.000 2.259 141 K HA 0.773 5.093 4.320 -0.001 0.000 0.249 141 K C -1.758 174.823 176.600 -0.031 0.000 0.942 141 K CA -0.646 55.620 56.287 -0.036 0.000 0.816 141 K CB 2.035 34.502 32.500 -0.056 0.000 1.155 141 K HN 0.411 nan 8.250 nan 0.000 0.428 142 L N 2.106 123.278 121.223 -0.086 0.000 2.436 142 L HA 0.528 4.867 4.340 -0.001 0.000 0.268 142 L C -1.634 175.171 176.870 -0.110 0.000 0.974 142 L CA 0.154 54.914 54.840 -0.132 0.000 0.826 142 L CB 2.393 44.326 42.059 -0.209 0.000 1.291 142 L HN 0.697 nan 8.230 nan 0.000 0.406 143 T N 5.255 119.760 114.554 -0.082 0.000 2.879 143 T HA 0.427 4.777 4.350 -0.001 0.000 0.290 143 T C -0.924 173.759 174.700 -0.027 0.000 0.993 143 T CA -0.367 61.704 62.100 -0.049 0.000 0.975 143 T CB 1.418 70.266 68.868 -0.033 0.000 0.981 143 T HN 0.569 nan 8.240 nan 0.000 0.439 144 L N 5.095 126.314 121.223 -0.007 0.000 2.433 144 L HA 0.245 4.585 4.340 -0.001 0.000 0.275 144 L C 0.685 177.560 176.870 0.009 0.000 1.128 144 L CA 0.162 55.013 54.840 0.019 0.000 0.875 144 L CB -0.244 41.842 42.059 0.045 0.000 1.171 144 L HN 0.599 nan 8.230 nan 0.000 0.463 145 I N 2.486 123.061 120.570 0.009 0.000 2.494 145 I HA 0.125 4.295 4.170 -0.001 0.000 0.250 145 I C 0.888 177.012 176.117 0.011 0.000 1.112 145 I CA 1.093 62.399 61.300 0.009 0.000 1.438 145 I CB -1.009 36.997 38.000 0.010 0.000 1.111 145 I HN 0.807 nan 8.210 nan 0.000 0.431 146 S N 0.004 115.711 115.700 0.012 0.000 2.595 146 S HA 0.565 5.035 4.470 -0.001 0.000 0.270 146 S C -0.967 173.642 174.600 0.015 0.000 1.145 146 S CA -0.839 57.369 58.200 0.013 0.000 0.825 146 S CB 2.834 66.040 63.200 0.011 0.000 1.107 146 S HN 0.219 nan 8.310 nan 0.000 0.461 147 E N 0.222 120.433 120.200 0.019 0.000 2.321 147 E HA 0.468 4.817 4.350 -0.001 0.000 0.281 147 E C -2.455 174.155 176.600 0.017 0.000 0.910 147 E CA -0.360 56.055 56.400 0.026 0.000 0.770 147 E CB 1.828 31.558 29.700 0.050 0.000 1.225 147 E HN 0.607 nan 8.360 nan 0.000 0.417 148 D N 5.116 125.524 120.400 0.012 0.000 2.440 148 D HA 0.311 4.951 4.640 -0.001 0.000 0.252 148 D C -0.947 175.333 176.300 -0.034 0.000 1.180 148 D CA -0.399 53.598 54.000 -0.004 0.000 0.894 148 D CB 0.748 41.552 40.800 0.007 0.000 1.111 148 D HN 0.446 nan 8.370 nan 0.000 0.544 149 I N 4.069 124.613 120.570 -0.043 0.000 2.337 149 I HA 0.228 4.397 4.170 -0.001 0.000 0.291 149 I C 0.906 176.941 176.117 -0.137 0.000 1.046 149 I CA -0.311 60.941 61.300 -0.078 0.000 1.324 149 I CB 0.640 38.612 38.000 -0.046 0.000 1.409 149 I HN 0.072 nan 8.210 nan 0.000 0.494 150 K N 3.453 123.706 120.400 -0.245 0.000 2.316 150 K HA 0.435 4.754 4.320 -0.001 0.000 0.234 150 K C 0.963 177.416 176.600 -0.245 0.000 1.054 150 K CA -0.678 55.447 56.287 -0.271 0.000 0.879 150 K CB 1.503 33.730 32.500 -0.455 0.000 1.252 150 K HN 0.522 nan 8.250 nan 0.000 0.471 151 S N -0.154 115.429 115.700 -0.195 0.000 2.368 151 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 151 S C 1.565 175.886 174.600 -0.465 0.000 1.030 151 S CA 1.260 59.272 58.200 -0.313 0.000 0.999 151 S CB -0.354 62.656 63.200 -0.317 0.000 0.844 151 S HN 0.551 nan 8.310 nan 0.000 0.459 152 Y N 1.007 121.253 120.300 -0.091 0.000 2.444 152 Y HA 0.386 4.936 4.550 -0.001 0.000 0.249 152 Y C 0.287 176.106 175.900 -0.135 0.000 1.134 152 Y CA -0.997 57.041 58.100 -0.103 0.000 1.261 152 Y CB 0.385 38.879 38.460 0.057 0.000 1.143 152 Y HN 0.489 nan 8.280 nan 0.000 0.523 153 Y N -3.553 116.743 120.300 -0.007 0.000 2.677 153 Y HA 0.705 5.254 4.550 -0.001 0.000 0.334 153 Y C -1.180 174.770 175.900 0.083 0.000 1.196 153 Y CA -1.775 56.333 58.100 0.012 0.000 1.059 153 Y CB 0.893 39.545 38.460 0.319 0.000 1.315 153 Y HN -0.310 nan 8.280 nan 0.000 0.455 154 T N 2.229 116.906 114.554 0.206 0.000 2.863 154 T HA 0.670 5.019 4.350 -0.001 0.000 0.285 154 T C -1.297 173.590 174.700 0.312 0.000 1.009 154 T CA -0.730 61.454 62.100 0.141 0.000 0.989 154 T CB 1.749 70.683 68.868 0.109 0.000 1.004 154 T HN 0.616 nan 8.240 nan 0.000 0.455 155 V N 3.620 123.630 119.914 0.161 0.000 2.448 155 V HA 0.584 4.704 4.120 -0.001 0.000 0.295 155 V C -0.104 175.955 176.094 -0.057 0.000 1.025 155 V CA -0.967 61.317 62.300 -0.026 0.000 0.859 155 V CB 1.566 33.349 31.823 -0.066 0.000 0.988 155 V HN 0.725 nan 8.190 nan 0.000 0.431 156 R N 2.922 123.359 120.500 -0.104 0.000 2.670 156 R HA 0.588 4.928 4.340 -0.001 0.000 0.289 156 R C -0.827 175.428 176.300 -0.075 0.000 0.965 156 R CA -0.736 55.328 56.100 -0.059 0.000 0.899 156 R CB 2.572 32.832 30.300 -0.066 0.000 1.173 156 R HN 0.772 nan 8.270 nan 0.000 0.456 157 Q N 3.186 122.964 119.800 -0.035 0.000 2.256 157 Q HA 0.498 4.837 4.340 -0.001 0.000 0.257 157 Q C -1.327 174.675 176.000 0.003 0.000 0.936 157 Q CA -0.515 55.278 55.803 -0.015 0.000 0.903 157 Q CB 1.070 29.804 28.738 -0.007 0.000 1.263 157 Q HN 0.495 nan 8.270 nan 0.000 0.440 158 L N 2.208 123.441 121.223 0.017 0.000 2.371 158 L HA 0.594 4.934 4.340 -0.001 0.000 0.262 158 L C -0.762 176.113 176.870 0.009 0.000 1.006 158 L CA -0.836 54.006 54.840 0.003 0.000 0.818 158 L CB 2.340 44.391 42.059 -0.015 0.000 1.354 158 L HN 0.670 nan 8.230 nan 0.000 0.415 159 E N 1.579 121.775 120.200 -0.007 0.000 2.210 159 E HA 0.532 4.882 4.350 -0.001 0.000 0.266 159 E C -1.814 174.793 176.600 0.012 0.000 0.883 159 E CA -0.807 55.608 56.400 0.024 0.000 0.761 159 E CB 2.252 31.970 29.700 0.029 0.000 1.156 159 E HN 0.324 nan 8.360 nan 0.000 0.412 160 L N 3.844 125.124 121.223 0.095 0.000 2.313 160 L HA 0.397 4.737 4.340 -0.001 0.000 0.283 160 L C -0.908 176.103 176.870 0.235 0.000 1.013 160 L CA -0.225 54.702 54.840 0.145 0.000 0.816 160 L CB 1.592 43.827 42.059 0.293 0.000 1.236 160 L HN 0.599 nan 8.230 nan 0.000 0.419 161 E N 3.766 124.015 120.200 0.082 0.000 2.165 161 E HA 0.173 4.522 4.350 -0.001 0.000 0.266 161 E C -0.760 175.718 176.600 -0.203 0.000 0.889 161 E CA -0.630 55.780 56.400 0.017 0.000 0.756 161 E CB 1.008 30.712 29.700 0.006 0.000 1.131 161 E HN 0.533 nan 8.360 nan 0.000 0.411 162 N N 5.964 124.391 118.700 -0.455 0.000 2.406 162 N HA -0.009 4.731 4.740 -0.001 0.000 0.269 162 N C 1.096 176.467 175.510 -0.232 0.000 1.210 162 N CA 0.188 52.893 53.050 -0.574 0.000 0.966 162 N CB 0.434 38.444 38.487 -0.794 0.000 1.293 162 N HN 0.711 nan 8.380 nan 0.000 0.491 163 L N 2.213 123.336 121.223 -0.166 0.000 2.189 163 L HA -0.216 4.124 4.340 -0.001 0.000 0.214 163 L C 1.953 178.785 176.870 -0.063 0.000 1.097 163 L CA 1.145 55.933 54.840 -0.087 0.000 0.764 163 L CB -0.366 41.655 42.059 -0.064 0.000 0.900 163 L HN 0.483 nan 8.230 nan 0.000 0.436 164 T N -1.472 113.038 114.554 -0.074 0.000 2.732 164 T HA -0.130 4.220 4.350 -0.001 0.000 0.261 164 T C 1.804 176.489 174.700 -0.024 0.000 1.040 164 T CA 1.912 63.987 62.100 -0.042 0.000 1.145 164 T CB -0.149 68.694 68.868 -0.040 0.000 0.866 164 T HN 0.522 nan 8.240 nan 0.000 0.427 165 T N -0.573 113.965 114.554 -0.026 0.000 3.081 165 T HA 0.121 4.470 4.350 -0.001 0.000 0.250 165 T C 0.959 175.677 174.700 0.029 0.000 1.100 165 T CA 0.146 62.255 62.100 0.014 0.000 1.038 165 T CB -0.177 68.719 68.868 0.046 0.000 0.962 165 T HN 0.446 nan 8.240 nan 0.000 0.516 166 Q N 0.061 119.866 119.800 0.009 0.000 2.332 166 Q HA -0.205 4.135 4.340 -0.001 0.000 0.222 166 Q C -0.492 175.553 176.000 0.075 0.000 0.758 166 Q CA 1.230 57.049 55.803 0.026 0.000 1.355 166 Q CB -1.895 26.858 28.738 0.024 0.000 1.705 166 Q HN 0.762 nan 8.270 nan 0.000 0.638 167 E N 1.335 121.612 120.200 0.129 0.000 2.418 167 E HA 0.186 4.536 4.350 -0.001 0.000 0.261 167 E C 0.470 177.258 176.600 0.314 0.000 1.070 167 E CA 1.013 57.557 56.400 0.241 0.000 0.931 167 E CB 0.483 30.423 29.700 0.400 0.000 0.954 167 E HN 0.276 nan 8.360 nan 0.000 0.439 168 T N 0.148 114.872 114.554 0.284 0.000 2.907 168 T HA 0.702 5.051 4.350 -0.001 0.000 0.292 168 T C -0.361 174.467 174.700 0.215 0.000 1.043 168 T CA -1.179 61.081 62.100 0.266 0.000 1.003 168 T CB 1.507 70.460 68.868 0.142 0.000 1.084 168 T HN 0.362 nan 8.240 nan 0.000 0.483 169 R N 0.569 121.195 120.500 0.209 0.000 2.621 169 R HA 0.432 4.772 4.340 -0.001 0.000 0.284 169 R C -0.922 175.428 176.300 0.085 0.000 0.998 169 R CA -0.819 55.322 56.100 0.068 0.000 0.895 169 R CB 2.432 32.684 30.300 -0.080 0.000 1.195 169 R HN 0.838 nan 8.270 nan 0.000 0.450 170 E N 4.174 124.405 120.200 0.052 0.000 2.223 170 E HA 0.161 4.510 4.350 -0.001 0.000 0.282 170 E C -0.580 176.052 176.600 0.053 0.000 1.046 170 E CA -0.344 56.085 56.400 0.049 0.000 0.857 170 E CB 0.652 30.374 29.700 0.036 0.000 1.055 170 E HN 0.287 nan 8.360 nan 0.000 0.409 171 I N 5.583 126.201 120.570 0.080 0.000 2.474 171 I HA 0.287 4.456 4.170 -0.001 0.000 0.294 171 I C -0.067 176.110 176.117 0.100 0.000 1.005 171 I CA -0.871 60.503 61.300 0.123 0.000 1.113 171 I CB 1.308 39.457 38.000 0.248 0.000 1.289 171 I HN 0.587 nan 8.210 nan 0.000 0.436 172 L N 5.232 126.508 121.223 0.088 0.000 2.289 172 L HA 0.379 4.718 4.340 -0.001 0.000 0.285 172 L C 0.111 177.001 176.870 0.033 0.000 1.049 172 L CA -0.480 54.357 54.840 -0.005 0.000 0.804 172 L CB 0.993 43.049 42.059 -0.005 0.000 1.195 172 L HN 0.503 nan 8.230 nan 0.000 0.428 173 H N 4.065 123.016 119.070 -0.198 0.000 2.581 173 H HA 0.330 4.885 4.556 -0.001 0.000 0.308 173 H C -1.530 173.635 175.328 -0.273 0.000 1.040 173 H CA -0.533 55.434 56.048 -0.135 0.000 1.231 173 H CB 0.934 30.565 29.762 -0.219 0.000 1.396 173 H HN 0.354 nan 8.280 nan 0.000 0.467 174 F N 4.628 124.496 119.950 -0.137 0.000 2.361 174 F HA 0.174 4.701 4.527 -0.001 0.000 0.364 174 F C 0.511 176.467 175.800 0.259 0.000 1.117 174 F CA -0.457 57.605 58.000 0.103 0.000 1.071 174 F CB 0.650 39.589 39.000 -0.101 0.000 1.188 174 F HN 0.555 nan 8.300 nan 0.000 0.464 175 H N 4.510 123.807 119.070 0.378 0.000 2.718 175 H HA 0.184 4.740 4.556 -0.001 0.000 0.295 175 H C -1.278 174.161 175.328 0.186 0.000 1.051 175 H CA -0.827 55.329 56.048 0.180 0.000 1.260 175 H CB 0.626 30.461 29.762 0.122 0.000 1.403 175 H HN 0.674 nan 8.280 nan 0.000 0.488 176 Y N 5.048 125.223 120.300 -0.208 0.000 2.480 176 Y HA -0.013 4.537 4.550 -0.001 0.000 0.341 176 Y C 1.076 176.826 175.900 -0.251 0.000 1.031 176 Y CA 0.387 58.182 58.100 -0.508 0.000 1.295 176 Y CB 0.842 38.771 38.460 -0.885 0.000 1.162 176 Y HN 0.684 nan 8.280 nan 0.000 0.523 177 T N -1.476 112.740 114.554 -0.563 0.000 3.054 177 T HA 0.024 4.374 4.350 -0.001 0.000 0.255 177 T C 0.874 175.378 174.700 -0.327 0.000 1.035 177 T CA 0.528 62.361 62.100 -0.444 0.000 0.941 177 T CB -0.156 68.451 68.868 -0.435 0.000 1.026 177 T HN 0.670 nan 8.240 nan 0.000 0.533 178 T N -3.314 110.942 114.554 -0.497 0.000 3.091 178 T HA 0.213 4.562 4.350 -0.001 0.000 0.277 178 T C 0.174 174.879 174.700 0.008 0.000 0.996 178 T CA -0.772 61.186 62.100 -0.236 0.000 0.897 178 T CB -0.269 68.488 68.868 -0.186 0.000 1.109 178 T HN 0.436 nan 8.240 nan 0.000 0.534 179 W N 5.358 126.672 121.300 0.024 0.000 2.417 179 W HA 0.228 4.888 4.660 -0.001 0.000 0.332 179 W C -2.390 174.118 176.519 -0.018 0.000 1.413 179 W CA -1.797 55.612 57.345 0.106 0.000 1.299 179 W CB 0.544 30.072 29.460 0.114 0.000 1.304 179 W HN 0.141 nan 8.180 nan 0.000 0.565 180 P HA -0.053 nan 4.420 nan 0.000 0.269 180 P C 0.518 177.906 177.300 0.147 0.000 1.209 180 P CA 0.232 63.359 63.100 0.044 0.000 0.776 180 P CB 1.044 32.704 31.700 -0.066 0.000 0.876 181 D N 0.479 120.923 120.400 0.073 0.000 2.133 181 D HA -0.093 4.546 4.640 -0.001 0.000 0.195 181 D C 0.232 176.354 176.300 -0.296 0.000 0.997 181 D CA 1.589 55.539 54.000 -0.083 0.000 0.840 181 D CB -0.235 40.533 40.800 -0.053 0.000 0.947 181 D HN 0.361 nan 8.370 nan 0.000 0.452 182 F N -1.124 118.855 119.950 0.048 0.000 2.520 182 F HA 0.518 5.044 4.527 -0.001 0.000 0.322 182 F C 1.283 177.080 175.800 -0.004 0.000 1.103 182 F CA -0.167 57.850 58.000 0.027 0.000 0.926 182 F CB 2.123 41.126 39.000 0.005 0.000 1.154 182 F HN 0.099 nan 8.300 nan 0.000 0.453 183 G N 1.050 109.945 108.800 0.159 0.000 2.553 183 G HA2 0.019 3.978 3.960 -0.001 0.000 0.242 183 G HA3 0.019 3.978 3.960 -0.001 0.000 0.242 183 G C -1.041 173.808 174.900 -0.084 0.000 1.277 183 G CA -0.451 44.666 45.100 0.029 0.000 0.910 183 G HN 1.404 nan 8.290 nan 0.000 0.576 184 V N -3.089 116.636 119.914 -0.315 0.000 3.046 184 V HA 0.874 4.994 4.120 -0.001 0.000 0.316 184 V C -2.414 173.177 176.094 -0.839 0.000 1.104 184 V CA -1.862 59.948 62.300 -0.817 0.000 1.006 184 V CB 1.603 32.927 31.823 -0.831 0.000 1.058 184 V HN 0.824 nan 8.190 nan 0.000 0.440 185 P HA 0.186 nan 4.420 nan 0.000 0.269 185 P C 0.563 177.698 177.300 -0.275 0.000 1.209 185 P CA 0.164 62.898 63.100 -0.611 0.000 0.776 185 P CB 0.677 32.037 31.700 -0.566 0.000 0.876 186 E N 1.150 121.274 120.200 -0.126 0.000 2.072 186 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 186 E C 0.231 176.846 176.600 0.025 0.000 0.985 186 E CA 0.752 57.128 56.400 -0.039 0.000 0.801 186 E CB 0.150 29.835 29.700 -0.026 0.000 0.750 186 E HN 0.387 nan 8.360 nan 0.000 0.452 187 S N -0.070 115.645 115.700 0.025 0.000 2.473 187 S HA 0.285 4.754 4.470 -0.001 0.000 0.307 187 S C -2.059 172.584 174.600 0.071 0.000 1.094 187 S CA -1.662 56.555 58.200 0.027 0.000 1.070 187 S CB 1.661 64.854 63.200 -0.012 0.000 1.019 187 S HN -0.023 nan 8.310 nan 0.000 0.480 188 P HA 0.116 nan 4.420 nan 0.000 0.242 188 P C 1.209 178.488 177.300 -0.035 0.000 1.197 188 P CA 0.403 63.468 63.100 -0.057 0.000 0.765 188 P CB -0.094 31.357 31.700 -0.416 0.000 0.936 189 A N 1.826 124.604 122.820 -0.071 0.000 1.892 189 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 189 A C 2.510 180.019 177.584 -0.126 0.000 1.188 189 A CA 2.747 54.712 52.037 -0.119 0.000 0.631 189 A CB -1.504 17.429 19.000 -0.113 0.000 0.822 189 A HN 0.429 nan 8.150 nan 0.000 0.447 190 S N -1.749 113.885 115.700 -0.110 0.000 2.406 190 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 190 S C 1.823 176.527 174.600 0.174 0.000 1.020 190 S CA 1.231 59.384 58.200 -0.077 0.000 0.965 190 S CB -0.660 62.318 63.200 -0.370 0.000 0.798 190 S HN 0.472 nan 8.310 nan 0.000 0.488 191 F N 2.368 122.323 119.950 0.008 0.000 2.146 191 F HA 0.156 4.683 4.527 -0.001 0.000 0.298 191 F C 1.924 177.625 175.800 -0.166 0.000 1.096 191 F CA 0.992 58.930 58.000 -0.103 0.000 1.275 191 F CB -0.406 38.571 39.000 -0.038 0.000 1.008 191 F HN 0.141 nan 8.300 nan 0.000 0.480 192 L N -0.064 121.004 121.223 -0.259 0.000 2.046 192 L HA -0.263 4.076 4.340 -0.001 0.000 0.208 192 L C 2.467 178.692 176.870 -1.075 0.000 1.077 192 L CA 1.495 55.889 54.840 -0.743 0.000 0.747 192 L CB -0.907 40.770 42.059 -0.636 0.000 0.896 192 L HN 0.207 nan 8.230 nan 0.000 0.432 193 N N -0.127 118.250 118.700 -0.538 0.000 2.104 193 N HA -0.255 4.484 4.740 -0.001 0.000 0.190 193 N C 1.922 177.286 175.510 -0.243 0.000 1.024 193 N CA 1.670 54.554 53.050 -0.276 0.000 0.853 193 N CB -0.059 38.407 38.487 -0.034 0.000 1.008 193 N HN 0.227 nan 8.380 nan 0.000 0.424 194 F N 1.710 121.422 119.950 -0.396 0.000 2.146 194 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 194 F C 2.227 177.750 175.800 -0.460 0.000 1.096 194 F CA 0.688 58.397 58.000 -0.485 0.000 1.275 194 F CB -0.553 38.286 39.000 -0.269 0.000 1.008 194 F HN -0.034 nan 8.300 nan 0.000 0.480 195 L N -0.118 120.759 121.223 -0.576 0.000 2.042 195 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 195 L C 2.006 178.611 176.870 -0.442 0.000 1.076 195 L CA 1.915 56.380 54.840 -0.624 0.000 0.749 195 L CB -1.264 40.302 42.059 -0.822 0.000 0.893 195 L HN 0.116 nan 8.230 nan 0.000 0.432 196 F N 0.075 119.831 119.950 -0.324 0.000 2.186 196 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 196 F C 2.370 178.022 175.800 -0.246 0.000 1.090 196 F CA 0.848 58.711 58.000 -0.230 0.000 1.307 196 F CB -1.162 37.754 39.000 -0.139 0.000 1.019 196 F HN 0.071 nan 8.300 nan 0.000 0.489 197 K N 0.400 120.707 120.400 -0.154 0.000 2.057 197 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 197 K C 2.270 178.589 176.600 -0.470 0.000 1.049 197 K CA 1.111 57.280 56.287 -0.196 0.000 0.931 197 K CB -0.979 31.407 32.500 -0.190 0.000 0.714 197 K HN 0.186 nan 8.250 nan 0.000 0.440 198 V N 1.485 120.863 119.914 -0.892 0.000 2.343 198 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 198 V C 2.501 178.295 176.094 -0.501 0.000 1.051 198 V CA 1.630 63.230 62.300 -1.166 0.000 1.036 198 V CB -0.489 30.772 31.823 -0.937 0.000 0.654 198 V HN 0.297 nan 8.190 nan 0.000 0.451 199 R N -0.053 120.276 120.500 -0.286 0.000 2.083 199 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 199 R C 2.332 178.581 176.300 -0.086 0.000 1.137 199 R CA 1.875 57.896 56.100 -0.132 0.000 0.951 199 R CB -0.350 29.917 30.300 -0.054 0.000 0.851 199 R HN 0.606 nan 8.270 nan 0.000 0.434 200 E N 0.205 120.365 120.200 -0.066 0.000 2.204 200 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 200 E C 1.903 178.513 176.600 0.015 0.000 0.990 200 E CA 1.431 57.825 56.400 -0.009 0.000 0.821 200 E CB 0.002 29.717 29.700 0.024 0.000 0.750 200 E HN 0.336 nan 8.360 nan 0.000 0.477 201 S N -0.828 114.874 115.700 0.004 0.000 2.481 201 S HA 0.024 4.493 4.470 -0.001 0.000 0.231 201 S C 1.742 176.365 174.600 0.038 0.000 0.996 201 S CA 0.708 58.953 58.200 0.076 0.000 0.942 201 S CB 0.181 63.506 63.200 0.208 0.000 0.768 201 S HN 0.387 nan 8.310 nan 0.000 0.520 202 G N 0.257 109.062 108.800 0.008 0.000 2.176 202 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.253 202 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.253 202 G C 0.973 175.871 174.900 -0.004 0.000 0.979 202 G CA 0.478 45.602 45.100 0.040 0.000 0.641 202 G HN 0.599 nan 8.290 nan 0.000 0.530 203 S N -0.241 115.418 115.700 -0.068 0.000 2.453 203 S HA 0.154 4.623 4.470 -0.001 0.000 0.231 203 S C 2.018 176.593 174.600 -0.041 0.000 1.005 203 S CA 1.150 59.296 58.200 -0.091 0.000 0.949 203 S CB -0.083 63.095 63.200 -0.037 0.000 0.774 203 S HN 0.499 nan 8.310 nan 0.000 0.510 204 L N 0.889 122.090 121.223 -0.038 0.000 2.607 204 L HA 0.209 4.549 4.340 -0.001 0.000 0.228 204 L C 0.386 177.226 176.870 -0.051 0.000 1.123 204 L CA -0.079 54.733 54.840 -0.048 0.000 0.890 204 L CB 0.012 42.044 42.059 -0.046 0.000 1.103 204 L HN 0.072 nan 8.230 nan 0.000 0.468 205 S N 0.289 116.000 115.700 0.018 0.000 2.617 205 S HA 0.205 4.675 4.470 -0.001 0.000 0.269 205 S C -1.537 173.067 174.600 0.008 0.000 1.292 205 S CA -0.956 57.255 58.200 0.018 0.000 1.010 205 S CB 1.242 64.477 63.200 0.057 0.000 0.944 205 S HN -0.081 nan 8.310 nan 0.000 0.536 206 P HA -0.061 nan 4.420 nan 0.000 0.222 206 P C 0.536 177.770 177.300 -0.110 0.000 1.147 206 P CA 0.829 63.884 63.100 -0.074 0.000 0.790 206 P CB 0.021 31.677 31.700 -0.074 0.000 0.780 207 E N -1.798 118.299 120.200 -0.172 0.000 2.333 207 E HA -0.129 4.221 4.350 -0.001 0.000 0.198 207 E C 0.207 176.501 176.600 -0.510 0.000 1.007 207 E CA 0.934 57.128 56.400 -0.344 0.000 0.845 207 E CB -0.644 28.783 29.700 -0.456 0.000 0.766 207 E HN 0.545 nan 8.360 nan 0.000 0.507 208 H N -1.374 117.662 119.070 -0.056 0.000 2.710 208 H HA 0.544 5.100 4.556 -0.001 0.000 0.361 208 H C 0.679 175.964 175.328 -0.072 0.000 1.175 208 H CA -0.623 55.389 56.048 -0.060 0.000 1.206 208 H CB 1.277 31.011 29.762 -0.046 0.000 1.750 208 H HN 0.091 nan 8.280 nan 0.000 0.553 209 G N 0.660 109.493 108.800 0.054 0.000 2.716 209 G HA2 0.170 4.129 3.960 -0.001 0.000 0.251 209 G HA3 0.170 4.129 3.960 -0.001 0.000 0.251 209 G C -2.265 172.624 174.900 -0.018 0.000 1.224 209 G CA -1.000 44.095 45.100 -0.010 0.000 0.891 209 G HN 0.422 nan 8.290 nan 0.000 0.561 210 P HA 0.088 nan 4.420 nan 0.000 0.268 210 P C 0.400 177.673 177.300 -0.044 0.000 1.204 210 P CA -0.315 62.738 63.100 -0.078 0.000 0.768 210 P CB 0.987 32.632 31.700 -0.092 0.000 0.842 211 V N 4.549 124.450 119.914 -0.022 0.000 2.814 211 V HA -0.061 4.059 4.120 -0.001 0.000 0.307 211 V C 0.037 176.144 176.094 0.022 0.000 1.089 211 V CA 0.395 62.708 62.300 0.022 0.000 1.212 211 V CB 0.587 32.459 31.823 0.081 0.000 0.912 211 V HN 0.202 nan 8.190 nan 0.000 0.497 212 V N 7.362 127.272 119.914 -0.007 0.000 2.370 212 V HA 0.426 4.545 4.120 -0.001 0.000 0.279 212 V C -0.106 176.010 176.094 0.036 0.000 1.029 212 V CA -0.319 61.961 62.300 -0.032 0.000 0.870 212 V CB 1.487 33.205 31.823 -0.175 0.000 0.984 212 V HN 0.660 nan 8.190 nan 0.000 0.451 213 V N 5.562 125.502 119.914 0.043 0.000 2.540 213 V HA 0.661 4.781 4.120 -0.001 0.000 0.302 213 V C -0.526 175.619 176.094 0.084 0.000 1.035 213 V CA -0.638 61.664 62.300 0.004 0.000 0.873 213 V CB 1.776 33.573 31.823 -0.044 0.000 0.992 213 V HN 1.173 nan 8.190 nan 0.000 0.428 214 H N 1.668 120.699 119.070 -0.064 0.000 3.008 214 H HA 0.867 5.423 4.556 -0.001 0.000 0.354 214 H C -0.458 174.823 175.328 -0.079 0.000 1.252 214 H CA -0.480 55.527 56.048 -0.068 0.000 1.117 214 H CB 1.598 31.318 29.762 -0.070 0.000 1.857 214 H HN 0.803 nan 8.280 nan 0.000 0.547 215 C N 1.047 120.299 119.300 -0.079 0.000 3.955 215 C HA 0.770 5.229 4.460 -0.001 0.000 0.320 215 C C -0.454 174.529 174.990 -0.011 0.000 4.237 215 C CA 0.165 59.089 59.018 -0.157 0.000 1.624 215 C CB 0.892 28.494 27.740 -0.230 0.000 4.845 215 C HN 0.997 nan 8.230 nan 0.000 0.538 216 S N 1.007 116.660 115.700 -0.079 0.000 2.669 216 S HA 0.638 5.108 4.470 -0.001 0.000 0.270 216 S C -0.078 174.492 174.600 -0.050 0.000 1.225 216 S CA 0.095 58.272 58.200 -0.038 0.000 0.991 216 S CB 0.880 64.044 63.200 -0.061 0.000 0.987 216 S HN 1.314 nan 8.310 nan 0.000 0.552 217 A N 0.500 123.301 122.820 -0.033 0.000 2.522 217 A HA 0.495 4.815 4.320 -0.001 0.000 0.256 217 A C 1.497 179.048 177.584 -0.055 0.000 1.086 217 A CA 0.136 52.153 52.037 -0.034 0.000 0.763 217 A CB -1.515 17.476 19.000 -0.014 0.000 1.024 217 A HN 1.951 nan 8.150 nan 0.000 0.502 218 G N 1.881 110.646 108.800 -0.059 0.000 2.189 218 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.267 218 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.267 218 G C 0.531 175.396 174.900 -0.058 0.000 0.975 218 G CA 0.664 45.730 45.100 -0.057 0.000 0.644 218 G HN 1.934 nan 8.290 nan 0.000 0.537 219 I N -2.062 118.455 120.570 -0.088 0.000 3.833 219 I HA 0.538 4.708 4.170 -0.001 0.000 0.328 219 I C 1.199 177.220 176.117 -0.159 0.000 1.554 219 I CA -0.041 61.194 61.300 -0.109 0.000 1.116 219 I CB -0.850 37.075 38.000 -0.124 0.000 1.182 219 I HN 1.568 nan 8.210 nan 0.000 0.459 220 G N 2.989 111.705 108.800 -0.140 0.000 2.523 220 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.271 220 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.271 220 G C 0.603 175.342 174.900 -0.268 0.000 1.146 220 G CA 1.088 46.099 45.100 -0.149 0.000 0.961 220 G HN 0.525 nan 8.290 nan 0.000 0.549 221 R N -2.040 118.242 120.500 -0.363 0.000 1.680 221 R HA -0.276 4.064 4.340 -0.001 0.000 0.092 221 R C 2.413 178.607 176.300 -0.176 0.000 0.930 221 R CA 2.581 58.352 56.100 -0.548 0.000 1.943 221 R CB -2.080 27.638 30.300 -0.970 0.000 0.490 221 R HN 0.872 nan 8.270 nan 0.000 0.707 222 S N 0.021 115.641 115.700 -0.133 0.000 2.370 222 S HA -0.132 4.337 4.470 -0.001 0.000 0.226 222 S C 1.918 176.540 174.600 0.036 0.000 1.033 222 S CA 1.590 59.769 58.200 -0.035 0.000 1.011 222 S CB -0.436 62.730 63.200 -0.058 0.000 0.852 222 S HN 0.699 nan 8.310 nan 0.000 0.457 223 G N 1.144 109.950 108.800 0.010 0.000 2.408 223 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 223 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 223 G C 1.446 176.385 174.900 0.065 0.000 1.150 223 G CA 1.395 46.510 45.100 0.025 0.000 0.776 223 G HN 0.484 nan 8.290 nan 0.000 0.542 224 T N 0.675 115.301 114.554 0.120 0.000 2.708 224 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 224 T C 1.903 176.789 174.700 0.309 0.000 1.037 224 T CA 1.146 63.368 62.100 0.205 0.000 1.146 224 T CB -0.310 68.706 68.868 0.246 0.000 0.865 224 T HN 0.264 nan 8.240 nan 0.000 0.435 225 F N 1.366 121.476 119.950 0.268 0.000 2.069 225 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 225 F C 2.468 178.220 175.800 -0.080 0.000 1.113 225 F CA 1.265 59.372 58.000 0.179 0.000 1.214 225 F CB -0.550 38.506 39.000 0.093 0.000 0.978 225 F HN 0.179 nan 8.300 nan 0.000 0.474 226 C N -0.072 119.167 119.300 -0.102 0.000 2.446 226 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 226 C C 2.583 177.357 174.990 -0.359 0.000 1.275 226 C CA 0.611 59.272 59.018 -0.595 0.000 1.727 226 C CB -1.424 25.768 27.740 -0.914 0.000 2.010 226 C HN 0.634 nan 8.230 nan 0.000 0.486 227 L N 2.173 123.301 121.223 -0.159 0.000 2.012 227 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 227 L C 2.599 179.423 176.870 -0.076 0.000 1.073 227 L CA 2.423 57.221 54.840 -0.070 0.000 0.748 227 L CB -1.047 41.010 42.059 -0.003 0.000 0.891 227 L HN 0.274 nan 8.230 nan 0.000 0.431 228 A N -0.913 121.856 122.820 -0.085 0.000 1.902 228 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 228 A C 2.091 179.590 177.584 -0.141 0.000 1.181 228 A CA 1.826 53.801 52.037 -0.102 0.000 0.623 228 A CB -1.024 17.932 19.000 -0.073 0.000 0.818 228 A HN 0.585 nan 8.150 nan 0.000 0.443 229 D N -1.084 119.176 120.400 -0.232 0.000 2.092 229 D HA -0.122 4.518 4.640 -0.001 0.000 0.193 229 D C 1.964 178.241 176.300 -0.038 0.000 0.994 229 D CA 2.096 55.984 54.000 -0.187 0.000 0.828 229 D CB -0.254 40.393 40.800 -0.255 0.000 0.963 229 D HN 0.321 nan 8.370 nan 0.000 0.450 230 T N -0.955 113.606 114.554 0.012 0.000 2.737 230 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 230 T C 2.206 176.915 174.700 0.015 0.000 1.038 230 T CA 1.266 63.403 62.100 0.062 0.000 1.144 230 T CB -0.639 68.292 68.868 0.106 0.000 0.866 230 T HN 0.291 nan 8.240 nan 0.000 0.434 231 C N 1.017 120.309 119.300 -0.012 0.000 2.413 231 C HA -0.007 4.452 4.460 -0.001 0.000 0.276 231 C C 2.695 177.673 174.990 -0.019 0.000 1.236 231 C CA 0.544 59.548 59.018 -0.023 0.000 1.735 231 C CB -1.389 26.321 27.740 -0.051 0.000 2.031 231 C HN 0.520 nan 8.230 nan 0.000 0.474 232 L N -0.312 120.899 121.223 -0.019 0.000 2.093 232 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 232 L C 2.507 179.376 176.870 -0.003 0.000 1.085 232 L CA 0.885 55.724 54.840 -0.002 0.000 0.755 232 L CB -0.627 41.446 42.059 0.023 0.000 0.904 232 L HN 0.287 nan 8.230 nan 0.000 0.435 233 L N -0.283 120.938 121.223 -0.004 0.000 2.046 233 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 233 L C 2.314 179.179 176.870 -0.008 0.000 1.077 233 L CA 1.708 56.543 54.840 -0.008 0.000 0.747 233 L CB -0.369 41.687 42.059 -0.005 0.000 0.896 233 L HN 0.121 nan 8.230 nan 0.000 0.432 234 L N -1.857 119.365 121.223 -0.002 0.000 2.141 234 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 234 L C 2.463 179.330 176.870 -0.005 0.000 1.094 234 L CA 1.135 55.974 54.840 -0.001 0.000 0.763 234 L CB -0.418 41.644 42.059 0.005 0.000 0.908 234 L HN 0.300 nan 8.230 nan 0.000 0.437 235 M N -0.764 118.832 119.600 -0.007 0.000 2.159 235 M HA -0.206 4.273 4.480 -0.001 0.000 0.263 235 M C 1.625 177.917 176.300 -0.012 0.000 1.063 235 M CA 1.450 56.745 55.300 -0.009 0.000 1.110 235 M CB -0.347 32.248 32.600 -0.008 0.000 1.374 235 M HN 0.164 nan 8.290 nan 0.000 0.411 236 D N 0.121 120.512 120.400 -0.015 0.000 2.224 236 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 236 D C 1.881 178.169 176.300 -0.020 0.000 0.965 236 D CA 1.080 55.067 54.000 -0.022 0.000 0.852 236 D CB 0.058 40.842 40.800 -0.028 0.000 0.947 236 D HN 0.316 nan 8.370 nan 0.000 0.494 237 K N -0.060 120.331 120.400 -0.015 0.000 2.098 237 K HA 0.060 4.380 4.320 -0.001 0.000 0.203 237 K C 0.736 177.329 176.600 -0.010 0.000 1.051 237 K CA 0.244 56.523 56.287 -0.014 0.000 0.957 237 K CB 0.485 32.979 32.500 -0.011 0.000 0.738 237 K HN -0.086 nan 8.250 nan 0.000 0.447 238 R N 0.904 121.399 120.500 -0.007 0.000 2.539 238 R HA 0.084 4.424 4.340 -0.001 0.000 0.275 238 R C 0.929 177.225 176.300 -0.006 0.000 1.077 238 R CA -0.020 56.077 56.100 -0.004 0.000 1.097 238 R CB 0.753 31.053 30.300 -0.001 0.000 1.018 238 R HN 0.047 nan 8.270 nan 0.000 0.483 239 K N 0.501 120.898 120.400 -0.004 0.000 2.147 239 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 239 K C 0.275 176.874 176.600 -0.003 0.000 1.049 239 K CA 1.168 57.453 56.287 -0.004 0.000 0.936 239 K CB 0.074 32.572 32.500 -0.003 0.000 0.722 239 K HN 0.400 nan 8.250 nan 0.000 0.446 240 D N -0.232 120.168 120.400 -0.001 0.000 2.460 240 D HA 0.145 4.785 4.640 -0.001 0.000 0.268 240 D C -2.149 174.153 176.300 0.002 0.000 1.153 240 D CA -2.575 51.426 54.000 0.002 0.000 0.929 240 D CB 1.223 42.026 40.800 0.004 0.000 1.015 240 D HN -0.199 nan 8.370 nan 0.000 0.502 241 P HA -0.169 nan 4.420 nan 0.000 0.217 241 P C 1.275 178.577 177.300 0.003 0.000 1.148 241 P CA 1.024 64.123 63.100 -0.001 0.000 0.828 241 P CB 0.138 31.837 31.700 -0.003 0.000 0.783 242 S N -1.123 114.582 115.700 0.007 0.000 2.522 242 S HA -0.047 4.423 4.470 -0.001 0.000 0.227 242 S C 1.839 176.448 174.600 0.016 0.000 0.986 242 S CA 0.867 59.075 58.200 0.014 0.000 0.929 242 S CB -1.253 61.957 63.200 0.017 0.000 0.769 242 S HN 0.248 nan 8.310 nan 0.000 0.529 243 S N 0.728 116.436 115.700 0.012 0.000 2.522 243 S HA 0.151 4.620 4.470 -0.001 0.000 0.227 243 S C 0.543 175.151 174.600 0.013 0.000 0.986 243 S CA -0.119 58.089 58.200 0.014 0.000 0.929 243 S CB -0.678 62.529 63.200 0.013 0.000 0.769 243 S HN 0.301 nan 8.310 nan 0.000 0.529 244 V N 3.535 123.453 119.914 0.007 0.000 2.425 244 V HA 0.200 4.320 4.120 -0.001 0.000 0.276 244 V C -0.014 176.077 176.094 -0.005 0.000 1.017 244 V CA -0.035 62.265 62.300 0.001 0.000 1.062 244 V CB 0.205 32.024 31.823 -0.007 0.000 0.997 244 V HN 0.374 nan 8.190 nan 0.000 0.476 245 D N 4.430 124.830 120.400 0.000 0.000 2.427 245 D HA 0.209 4.848 4.640 -0.001 0.000 0.226 245 D C 0.859 177.144 176.300 -0.024 0.000 1.076 245 D CA -0.435 53.565 54.000 -0.000 0.000 0.849 245 D CB 1.429 42.245 40.800 0.027 0.000 1.052 245 D HN 0.472 nan 8.370 nan 0.000 0.515 246 I N 3.897 124.407 120.570 -0.101 0.000 2.335 246 I HA -0.278 3.891 4.170 -0.001 0.000 0.251 246 I C 1.724 177.817 176.117 -0.040 0.000 1.129 246 I CA 1.250 62.464 61.300 -0.144 0.000 1.402 246 I CB 0.303 38.061 38.000 -0.404 0.000 1.069 246 I HN 0.304 nan 8.210 nan 0.000 0.424 247 K N 0.493 120.906 120.400 0.022 0.000 2.057 247 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 247 K C 2.091 178.741 176.600 0.083 0.000 1.050 247 K CA 1.259 57.608 56.287 0.104 0.000 0.935 247 K CB -0.156 32.433 32.500 0.147 0.000 0.715 247 K HN 0.309 nan 8.250 nan 0.000 0.439 248 K N 0.743 121.180 120.400 0.062 0.000 2.097 248 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 248 K C 2.140 178.781 176.600 0.068 0.000 1.050 248 K CA 1.032 57.355 56.287 0.061 0.000 0.938 248 K CB -0.072 32.457 32.500 0.049 0.000 0.718 248 K HN -0.041 nan 8.250 nan 0.000 0.442 249 V N 1.780 121.727 119.914 0.055 0.000 2.358 249 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 249 V C 2.228 178.376 176.094 0.089 0.000 1.047 249 V CA 1.250 63.589 62.300 0.066 0.000 1.035 249 V CB -0.402 31.442 31.823 0.036 0.000 0.658 249 V HN 0.229 nan 8.190 nan 0.000 0.452 250 L N -0.163 121.110 121.223 0.083 0.000 2.012 250 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 250 L C 2.191 179.139 176.870 0.131 0.000 1.073 250 L CA 1.918 56.824 54.840 0.109 0.000 0.748 250 L CB -0.635 41.498 42.059 0.124 0.000 0.891 250 L HN 0.200 nan 8.230 nan 0.000 0.431 251 L N -0.661 120.631 121.223 0.116 0.000 2.083 251 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 251 L C 2.569 179.519 176.870 0.133 0.000 1.083 251 L CA 1.419 56.325 54.840 0.111 0.000 0.752 251 L CB -0.455 41.652 42.059 0.080 0.000 0.899 251 L HN 0.373 nan 8.230 nan 0.000 0.433 252 E N 0.237 120.523 120.200 0.144 0.000 2.072 252 E HA -0.256 4.094 4.350 -0.001 0.000 0.191 252 E C 2.229 179.018 176.600 0.315 0.000 0.985 252 E CA 1.447 57.962 56.400 0.193 0.000 0.801 252 E CB -0.137 29.672 29.700 0.182 0.000 0.750 252 E HN 0.275 nan 8.360 nan 0.000 0.452 253 M N -0.352 119.421 119.600 0.290 0.000 2.117 253 M HA -0.123 4.357 4.480 -0.001 0.000 0.262 253 M C 2.160 178.694 176.300 0.391 0.000 1.065 253 M CA 1.434 56.947 55.300 0.354 0.000 1.114 253 M CB 0.006 32.723 32.600 0.195 0.000 1.361 253 M HN -0.046 nan 8.290 nan 0.000 0.408 254 R N 0.770 121.436 120.500 0.276 0.000 2.249 254 R HA -0.113 4.227 4.340 -0.001 0.000 0.230 254 R C 1.468 177.980 176.300 0.354 0.000 1.121 254 R CA 1.526 57.789 56.100 0.272 0.000 0.997 254 R CB -0.372 30.046 30.300 0.196 0.000 0.867 254 R HN 0.333 nan 8.270 nan 0.000 0.465 255 K N -1.240 119.317 120.400 0.262 0.000 2.280 255 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 255 K C 1.054 177.735 176.600 0.135 0.000 1.047 255 K CA 1.284 57.663 56.287 0.155 0.000 0.942 255 K CB -0.039 32.329 32.500 -0.220 0.000 0.739 255 K HN 0.208 nan 8.250 nan 0.000 0.457 256 F N -0.281 119.916 119.950 0.412 0.000 2.622 256 F HA 0.230 4.756 4.527 -0.001 0.000 0.288 256 F C 0.791 176.717 175.800 0.211 0.000 1.120 256 F CA -0.237 57.939 58.000 0.292 0.000 1.423 256 F CB 0.590 39.682 39.000 0.154 0.000 1.127 256 F HN -0.208 nan 8.300 nan 0.000 0.588 257 R N 0.677 121.370 120.500 0.321 0.000 2.634 257 R HA 0.405 4.744 4.340 -0.001 0.000 0.263 257 R C -1.002 175.279 176.300 -0.032 0.000 1.060 257 R CA -0.729 55.308 56.100 -0.104 0.000 0.898 257 R CB 1.537 31.799 30.300 -0.064 0.000 1.253 257 R HN 0.098 nan 8.270 nan 0.000 0.461 258 M N 1.293 120.740 119.600 -0.255 0.000 2.227 258 M HA 0.533 5.012 4.480 -0.001 0.000 0.316 258 M C 0.748 177.039 176.300 -0.014 0.000 1.144 258 M CA 0.848 56.127 55.300 -0.034 0.000 1.121 258 M CB 1.054 33.626 32.600 -0.047 0.000 1.440 258 M HN 0.762 nan 8.290 nan 0.000 0.473 259 G N 1.242 110.068 108.800 0.043 0.000 2.225 259 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.264 259 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.264 259 G C 0.229 175.155 174.900 0.042 0.000 1.060 259 G CA 0.444 45.569 45.100 0.041 0.000 0.833 259 G HN 0.767 nan 8.290 nan 0.000 0.498 260 L N -1.032 120.236 121.223 0.074 0.000 2.044 260 L HA 0.191 4.531 4.340 -0.001 0.000 0.205 260 L C 1.254 178.176 176.870 0.085 0.000 1.075 260 L CA 0.884 55.767 54.840 0.071 0.000 0.747 260 L CB -0.158 41.958 42.059 0.096 0.000 0.903 260 L HN 0.248 nan 8.230 nan 0.000 0.435 261 I N 0.116 120.775 120.570 0.149 0.000 2.410 261 I HA 0.145 4.315 4.170 -0.001 0.000 0.286 261 I C 0.317 176.573 176.117 0.231 0.000 1.009 261 I CA -0.090 61.314 61.300 0.174 0.000 1.111 261 I CB 1.676 39.827 38.000 0.252 0.000 1.262 261 I HN 0.197 nan 8.210 nan 0.000 0.443 262 Q N 2.989 122.845 119.800 0.093 0.000 2.391 262 Q HA 0.114 4.454 4.340 -0.001 0.000 0.211 262 Q C 0.611 176.594 176.000 -0.028 0.000 0.908 262 Q CA 0.588 56.451 55.803 0.101 0.000 0.920 262 Q CB 1.010 29.764 28.738 0.026 0.000 1.056 262 Q HN 0.836 nan 8.270 nan 0.000 0.523 263 T N -4.970 109.396 114.554 -0.314 0.000 2.883 263 T HA 0.658 5.007 4.350 -0.001 0.000 0.296 263 T C 0.829 174.992 174.700 -0.895 0.000 1.117 263 T CA -0.216 61.553 62.100 -0.552 0.000 1.006 263 T CB 1.563 70.302 68.868 -0.216 0.000 1.191 263 T HN -0.086 nan 8.240 nan 0.000 0.508 264 A N 0.720 123.086 122.820 -0.756 0.000 1.978 264 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 264 A C 1.839 179.261 177.584 -0.269 0.000 1.170 264 A CA 1.888 53.700 52.037 -0.374 0.000 0.636 264 A CB -1.004 17.978 19.000 -0.030 0.000 0.810 264 A HN 0.890 nan 8.150 nan 0.000 0.448 265 D N -0.558 119.698 120.400 -0.240 0.000 2.144 265 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 265 D C 2.147 178.353 176.300 -0.156 0.000 0.978 265 D CA 1.170 55.039 54.000 -0.218 0.000 0.833 265 D CB -0.345 40.371 40.800 -0.140 0.000 0.961 265 D HN 0.614 nan 8.370 nan 0.000 0.470 266 Q N -0.014 119.721 119.800 -0.108 0.000 2.119 266 Q HA -0.106 4.234 4.340 -0.001 0.000 0.201 266 Q C 2.251 178.296 176.000 0.075 0.000 0.972 266 Q CA 0.474 56.294 55.803 0.028 0.000 0.847 266 Q CB -0.073 28.678 28.738 0.022 0.000 0.903 266 Q HN 0.177 nan 8.270 nan 0.000 0.433 267 L N 1.176 122.400 121.223 0.002 0.000 2.017 267 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 267 L C 2.458 179.356 176.870 0.046 0.000 1.073 267 L CA 1.844 56.769 54.840 0.142 0.000 0.745 267 L CB -0.472 41.744 42.059 0.261 0.000 0.894 267 L HN 0.054 nan 8.230 nan 0.000 0.432 268 R N -1.357 118.879 120.500 -0.441 0.000 2.083 268 R HA -0.271 4.068 4.340 -0.001 0.000 0.237 268 R C 2.435 178.649 176.300 -0.143 0.000 1.137 268 R CA 2.193 57.767 56.100 -0.877 0.000 0.951 268 R CB -0.736 28.767 30.300 -1.329 0.000 0.851 268 R HN 0.444 nan 8.270 nan 0.000 0.434 269 F N 1.042 120.868 119.950 -0.207 0.000 2.161 269 F HA -0.219 4.308 4.527 -0.001 0.000 0.300 269 F C 2.193 177.951 175.800 -0.070 0.000 1.089 269 F CA 1.858 59.770 58.000 -0.147 0.000 1.282 269 F CB -0.022 38.861 39.000 -0.195 0.000 1.010 269 F HN 0.041 nan 8.300 nan 0.000 0.485 270 S N -0.549 115.168 115.700 0.028 0.000 2.355 270 S HA -0.194 4.276 4.470 -0.001 0.000 0.222 270 S C 1.658 176.227 174.600 -0.052 0.000 1.031 270 S CA 1.263 59.451 58.200 -0.020 0.000 0.993 270 S CB -0.754 62.509 63.200 0.105 0.000 0.859 270 S HN 0.433 nan 8.310 nan 0.000 0.453 271 Y N 1.437 121.710 120.300 -0.044 0.000 2.069 271 Y HA -0.183 4.367 4.550 -0.001 0.000 0.278 271 Y C 2.344 178.085 175.900 -0.265 0.000 1.175 271 Y CA 1.247 59.337 58.100 -0.015 0.000 1.134 271 Y CB -0.654 37.981 38.460 0.292 0.000 0.965 271 Y HN 0.182 nan 8.280 nan 0.000 0.498 272 L N -0.137 120.950 121.223 -0.226 0.000 2.083 272 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 272 L C 2.282 178.907 176.870 -0.408 0.000 1.083 272 L CA 2.051 56.612 54.840 -0.465 0.000 0.752 272 L CB -1.178 40.639 42.059 -0.403 0.000 0.899 272 L HN 0.154 nan 8.230 nan 0.000 0.433 273 A N -1.517 121.014 122.820 -0.481 0.000 1.929 273 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 273 A C 2.241 179.694 177.584 -0.218 0.000 1.176 273 A CA 1.616 53.410 52.037 -0.406 0.000 0.628 273 A CB -0.864 17.862 19.000 -0.457 0.000 0.816 273 A HN 0.276 nan 8.150 nan 0.000 0.444 274 V N 0.076 119.880 119.914 -0.183 0.000 2.358 274 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 274 V C 2.392 178.431 176.094 -0.090 0.000 1.047 274 V CA 1.912 64.142 62.300 -0.117 0.000 1.035 274 V CB -0.611 31.137 31.823 -0.124 0.000 0.658 274 V HN 0.558 nan 8.190 nan 0.000 0.452 275 I N -0.201 120.295 120.570 -0.124 0.000 2.202 275 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 275 I C 2.540 178.618 176.117 -0.065 0.000 1.091 275 I CA 1.674 62.916 61.300 -0.097 0.000 1.368 275 I CB -0.339 37.562 38.000 -0.165 0.000 1.058 275 I HN 0.340 nan 8.210 nan 0.000 0.410 276 E N 0.538 120.681 120.200 -0.094 0.000 2.152 276 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 276 E C 2.305 178.935 176.600 0.049 0.000 0.983 276 E CA 0.981 57.360 56.400 -0.036 0.000 0.818 276 E CB -0.257 29.394 29.700 -0.082 0.000 0.758 276 E HN 0.591 nan 8.360 nan 0.000 0.467 277 G N 1.451 110.271 108.800 0.032 0.000 2.422 277 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 277 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 277 G C 1.693 176.708 174.900 0.191 0.000 1.146 277 G CA 0.849 46.049 45.100 0.167 0.000 0.769 277 G HN 0.330 nan 8.290 nan 0.000 0.547 278 A N 0.737 123.609 122.820 0.085 0.000 1.898 278 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 278 A C 2.291 179.909 177.584 0.057 0.000 1.181 278 A CA 1.812 53.882 52.037 0.055 0.000 0.620 278 A CB -0.303 18.707 19.000 0.016 0.000 0.819 278 A HN 0.359 nan 8.150 nan 0.000 0.442 279 K N -1.642 118.800 120.400 0.069 0.000 2.097 279 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 279 K C 1.740 178.392 176.600 0.086 0.000 1.049 279 K CA 1.544 57.868 56.287 0.061 0.000 0.933 279 K CB -0.288 32.248 32.500 0.060 0.000 0.717 279 K HN 0.528 nan 8.250 nan 0.000 0.442 280 F N 1.280 121.232 119.950 0.004 0.000 2.163 280 F HA -0.050 4.477 4.527 -0.001 0.000 0.297 280 F C 1.786 177.550 175.800 -0.060 0.000 1.094 280 F CA 1.107 59.106 58.000 -0.003 0.000 1.290 280 F CB 0.073 39.111 39.000 0.064 0.000 1.017 280 F HN -0.137 nan 8.300 nan 0.000 0.483 281 I N -0.821 119.752 120.570 0.005 0.000 2.716 281 I HA -0.163 4.007 4.170 -0.001 0.000 0.259 281 I C 1.275 177.311 176.117 -0.135 0.000 1.172 281 I CA 0.749 61.971 61.300 -0.129 0.000 1.478 281 I CB -0.066 37.904 38.000 -0.051 0.000 1.104 281 I HN 0.195 nan 8.210 nan 0.000 0.439 282 M N -1.642 117.910 119.600 -0.080 0.000 2.292 282 M HA 0.565 5.045 4.480 -0.001 0.000 0.245 282 M C 0.260 176.527 176.300 -0.056 0.000 1.959 282 M CA -0.257 55.003 55.300 -0.066 0.000 1.823 282 M CB 0.833 33.411 32.600 -0.037 0.000 1.473 282 M HN -0.015 nan 8.290 nan 0.000 0.906 283 G N 0.000 108.782 108.800 -0.030 0.000 5.446 283 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 283 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 283 G CA 0.000 nan 45.100 nan 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925