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 2qbr_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 KELSHEDL 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 0.000 176.669 176.600 0.115 0.000 1.382 2 E CA 0.000 56.443 56.400 0.072 0.000 0.976 2 E CB 0.000 29.736 29.700 0.060 0.000 0.812 3 M N 2.369 122.040 119.600 0.120 0.000 2.106 3 M HA -0.171 4.310 4.480 0.001 0.000 0.259 3 M C 1.508 177.988 176.300 0.301 0.000 1.068 3 M CA 2.213 57.636 55.300 0.206 0.000 1.100 3 M CB -0.288 32.344 32.600 0.053 0.000 1.351 3 M HN 0.460 nan 8.290 nan 0.000 0.404 4 E N 0.726 121.040 120.200 0.190 0.000 2.072 4 E HA -0.160 4.190 4.350 0.001 0.000 0.191 4 E C 1.937 178.674 176.600 0.228 0.000 0.985 4 E CA 1.544 58.061 56.400 0.195 0.000 0.801 4 E CB 0.093 29.856 29.700 0.104 0.000 0.750 4 E HN 0.633 nan 8.360 nan 0.000 0.452 5 K N 0.343 120.840 120.400 0.161 0.000 2.025 5 K HA -0.168 4.153 4.320 0.001 0.000 0.207 5 K C 2.252 178.925 176.600 0.122 0.000 1.049 5 K CA 1.403 57.764 56.287 0.122 0.000 0.933 5 K CB -0.132 32.415 32.500 0.078 0.000 0.714 5 K HN 0.165 nan 8.250 nan 0.000 0.438 6 E N 0.631 120.916 120.200 0.142 0.000 2.118 6 E HA -0.239 4.112 4.350 0.001 0.000 0.195 6 E C 1.836 178.467 176.600 0.053 0.000 0.992 6 E CA 1.081 57.536 56.400 0.092 0.000 0.804 6 E CB -0.138 29.656 29.700 0.158 0.000 0.741 6 E HN 0.286 nan 8.360 nan 0.000 0.458 7 F N 1.851 121.854 119.950 0.088 0.000 2.171 7 F HA -0.176 4.351 4.527 0.001 0.000 0.300 7 F C 2.103 177.934 175.800 0.051 0.000 1.090 7 F CA 1.581 59.634 58.000 0.087 0.000 1.293 7 F CB 0.088 39.239 39.000 0.252 0.000 1.013 7 F HN 0.018 nan 8.300 nan 0.000 0.486 8 E N 0.155 120.430 120.200 0.124 0.000 2.047 8 E HA -0.293 4.057 4.350 0.001 0.000 0.191 8 E C 2.150 178.683 176.600 -0.112 0.000 0.987 8 E CA 1.455 57.871 56.400 0.027 0.000 0.799 8 E CB -0.789 28.969 29.700 0.095 0.000 0.752 8 E HN 0.626 nan 8.360 nan 0.000 0.449 9 Q N 0.735 120.467 119.800 -0.113 0.000 2.084 9 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 9 Q C 2.279 178.115 176.000 -0.274 0.000 0.978 9 Q CA 1.096 56.808 55.803 -0.153 0.000 0.844 9 Q CB -0.068 28.601 28.738 -0.115 0.000 0.898 9 Q HN 0.257 nan 8.270 nan 0.000 0.426 10 I N 0.655 120.957 120.570 -0.447 0.000 2.394 10 I HA -0.191 3.980 4.170 0.001 0.000 0.251 10 I C 1.661 177.363 176.117 -0.693 0.000 1.136 10 I CA 1.160 62.013 61.300 -0.745 0.000 1.425 10 I CB -0.175 36.989 38.000 -1.394 0.000 1.079 10 I HN 0.232 nan 8.210 nan 0.000 0.425 11 D N 0.692 120.786 120.400 -0.511 0.000 2.289 11 D HA -0.137 4.504 4.640 0.001 0.000 0.207 11 D C 2.142 178.356 176.300 -0.144 0.000 0.966 11 D CA 0.803 54.654 54.000 -0.248 0.000 0.868 11 D CB 0.172 40.737 40.800 -0.391 0.000 0.943 11 D HN 0.113 nan 8.370 nan 0.000 0.514 12 K N -0.204 120.105 120.400 -0.153 0.000 2.116 12 K HA -0.028 4.293 4.320 0.001 0.000 0.203 12 K C 1.343 177.891 176.600 -0.086 0.000 1.052 12 K CA 1.219 57.454 56.287 -0.087 0.000 0.952 12 K CB 0.068 32.525 32.500 -0.071 0.000 0.729 12 K HN 0.097 nan 8.250 nan 0.000 0.446 13 S N -0.275 115.349 115.700 -0.126 0.000 2.660 13 S HA 0.170 4.641 4.470 0.001 0.000 0.227 13 S C 0.778 175.311 174.600 -0.110 0.000 0.948 13 S CA 0.025 58.159 58.200 -0.110 0.000 0.948 13 S CB 0.185 63.309 63.200 -0.126 0.000 0.779 13 S HN 0.431 nan 8.310 nan 0.000 0.487 14 G N 2.203 110.942 108.800 -0.101 0.000 2.332 14 G HA2 -0.247 3.713 3.960 0.001 0.000 0.277 14 G HA3 -0.247 3.713 3.960 0.001 0.000 0.277 14 G C 0.311 175.171 174.900 -0.068 0.000 0.884 14 G CA 0.471 45.543 45.100 -0.046 0.000 1.251 14 G HN 1.272 nan 8.290 nan 0.000 0.462 15 S N -1.944 113.641 115.700 -0.191 0.000 2.711 15 S HA 0.252 4.722 4.470 0.001 0.000 0.247 15 S C 1.113 175.594 174.600 -0.198 0.000 1.079 15 S CA -0.108 57.988 58.200 -0.172 0.000 1.050 15 S CB -0.077 63.002 63.200 -0.202 0.000 0.885 15 S HN 0.525 nan 8.310 nan 0.000 0.498 16 W N 1.665 122.923 121.300 -0.071 0.000 2.388 16 W HA 0.076 4.736 4.660 0.001 0.000 0.294 16 W C 2.589 179.133 176.519 0.042 0.000 1.212 16 W CA 0.917 58.233 57.345 -0.049 0.000 1.271 16 W CB -0.195 29.216 29.460 -0.081 0.000 1.126 16 W HN 0.565 nan 8.180 nan 0.000 0.535 17 A N 0.373 123.345 122.820 0.254 0.000 1.902 17 A HA -0.105 4.216 4.320 0.001 0.000 0.217 17 A C 2.045 179.738 177.584 0.182 0.000 1.181 17 A CA 2.339 54.512 52.037 0.227 0.000 0.623 17 A CB -1.230 17.857 19.000 0.146 0.000 0.818 17 A HN 0.196 nan 8.150 nan 0.000 0.443 18 A N 0.017 122.889 122.820 0.087 0.000 1.855 18 A HA -0.011 4.310 4.320 0.001 0.000 0.215 18 A C 2.013 179.618 177.584 0.035 0.000 1.191 18 A CA 1.490 53.546 52.037 0.032 0.000 0.613 18 A CB -0.512 18.475 19.000 -0.022 0.000 0.829 18 A HN 0.384 nan 8.150 nan 0.000 0.442 19 I N -1.193 119.391 120.570 0.022 0.000 2.194 19 I HA -0.255 3.916 4.170 0.001 0.000 0.246 19 I C 2.442 178.654 176.117 0.159 0.000 1.093 19 I CA 1.782 63.100 61.300 0.031 0.000 1.355 19 I CB -1.504 36.450 38.000 -0.077 0.000 1.046 19 I HN 0.564 nan 8.210 nan 0.000 0.413 20 Y N 2.134 122.513 120.300 0.132 0.000 2.181 20 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 20 Y C 2.672 178.641 175.900 0.114 0.000 1.146 20 Y CA 1.568 59.762 58.100 0.157 0.000 1.164 20 Y CB -0.334 38.233 38.460 0.177 0.000 0.982 20 Y HN 0.184 nan 8.280 nan 0.000 0.515 21 Q N 0.354 120.110 119.800 -0.073 0.000 2.119 21 Q HA -0.166 4.175 4.340 0.001 0.000 0.201 21 Q C 1.790 177.737 176.000 -0.088 0.000 0.972 21 Q CA 1.620 57.337 55.803 -0.144 0.000 0.847 21 Q CB -0.485 28.240 28.738 -0.021 0.000 0.903 21 Q HN 0.575 nan 8.270 nan 0.000 0.433 22 D N 0.502 120.879 120.400 -0.039 0.000 2.133 22 D HA -0.142 4.499 4.640 0.001 0.000 0.195 22 D C 2.002 178.309 176.300 0.010 0.000 0.997 22 D CA 0.838 54.824 54.000 -0.023 0.000 0.840 22 D CB -0.223 40.562 40.800 -0.026 0.000 0.947 22 D HN 0.279 nan 8.370 nan 0.000 0.452 23 I N 0.510 121.072 120.570 -0.013 0.000 2.226 23 I HA -0.223 3.947 4.170 0.001 0.000 0.245 23 I C 2.555 178.653 176.117 -0.032 0.000 1.100 23 I CA 0.894 62.198 61.300 0.006 0.000 1.374 23 I CB -0.102 37.928 38.000 0.050 0.000 1.057 23 I HN -0.087 nan 8.210 nan 0.000 0.413 24 R N -0.512 119.903 120.500 -0.142 0.000 2.096 24 R HA -0.207 4.134 4.340 0.001 0.000 0.235 24 R C 2.461 178.745 176.300 -0.027 0.000 1.127 24 R CA 1.235 57.264 56.100 -0.120 0.000 0.968 24 R CB -0.508 29.665 30.300 -0.210 0.000 0.861 24 R HN 0.465 nan 8.270 nan 0.000 0.440 25 H N 0.905 119.924 119.070 -0.083 0.000 2.321 25 H HA -0.071 4.486 4.556 0.001 0.000 0.300 25 H C 1.353 176.653 175.328 -0.047 0.000 1.087 25 H CA 1.327 57.341 56.048 -0.057 0.000 1.319 25 H CB 0.439 30.171 29.762 -0.050 0.000 1.379 25 H HN 0.119 nan 8.280 nan 0.000 0.501 26 E N 0.762 121.049 120.200 0.146 0.000 2.435 26 E HA 0.095 4.446 4.350 0.001 0.000 0.195 26 E C 0.842 177.447 176.600 0.008 0.000 1.029 26 E CA 0.298 56.748 56.400 0.085 0.000 0.865 26 E CB -0.146 29.606 29.700 0.087 0.000 0.833 26 E HN 0.394 nan 8.360 nan 0.000 0.510 27 A N 1.685 124.507 122.820 0.003 0.000 2.561 27 A HA 0.048 4.369 4.320 0.001 0.000 0.234 27 A C 0.607 178.158 177.584 -0.055 0.000 1.055 27 A CA 0.084 52.126 52.037 0.007 0.000 0.756 27 A CB 0.164 19.184 19.000 0.033 0.000 0.986 27 A HN 0.042 nan 8.150 nan 0.000 0.505 28 S N 0.616 116.281 115.700 -0.058 0.000 2.573 28 S HA 0.286 4.757 4.470 0.001 0.000 0.277 28 S C -0.083 174.309 174.600 -0.347 0.000 1.346 28 S CA 0.222 58.260 58.200 -0.269 0.000 1.034 28 S CB 0.533 63.619 63.200 -0.191 0.000 0.879 28 S HN 0.779 nan 8.310 nan 0.000 0.528 29 D N 0.317 120.282 120.400 -0.724 0.000 2.788 29 D HA 0.586 5.226 4.640 0.001 0.000 0.247 29 D C -1.454 174.306 176.300 -0.901 0.000 1.236 29 D CA -0.321 53.367 54.000 -0.521 0.000 0.898 29 D CB 0.464 41.092 40.800 -0.286 0.000 1.401 29 D HN 0.213 nan 8.370 nan 0.000 0.549 30 F N 2.556 122.241 119.950 -0.442 0.000 2.629 30 F HA 0.588 5.115 4.527 0.001 0.000 0.316 30 F C -1.883 173.890 175.800 -0.044 0.000 1.081 30 F CA -1.773 55.990 58.000 -0.394 0.000 0.954 30 F CB 1.571 40.121 39.000 -0.751 0.000 1.337 30 F HN 0.104 nan 8.300 nan 0.000 0.474 31 P HA 0.217 nan 4.420 nan 0.000 0.275 31 P C -0.898 176.579 177.300 0.296 0.000 1.228 31 P CA -0.228 63.003 63.100 0.218 0.000 0.786 31 P CB 1.017 32.805 31.700 0.146 0.000 0.927 32 C N 3.003 122.442 119.300 0.231 0.000 3.401 32 C HA 0.316 4.776 4.460 0.001 0.000 0.204 32 C C 1.853 176.906 174.990 0.105 0.000 1.522 32 C CA -0.287 58.853 59.018 0.202 0.000 1.409 32 C CB -1.053 26.802 27.740 0.191 0.000 1.967 32 C HN 0.687 nan 8.230 nan 0.000 0.496 33 R N 0.435 120.987 120.500 0.087 0.000 2.080 33 R HA -0.043 4.298 4.340 0.001 0.000 0.222 33 R C 2.298 178.595 176.300 -0.006 0.000 1.107 33 R CA 1.118 57.242 56.100 0.040 0.000 0.980 33 R CB -0.034 30.293 30.300 0.045 0.000 0.879 33 R HN 0.522 nan 8.270 nan 0.000 0.439 34 V N 0.590 120.503 119.914 -0.002 0.000 2.427 34 V HA -0.112 4.009 4.120 0.001 0.000 0.248 34 V C 2.000 177.937 176.094 -0.261 0.000 1.051 34 V CA 2.066 64.324 62.300 -0.069 0.000 1.048 34 V CB -0.260 31.570 31.823 0.012 0.000 0.666 34 V HN 0.350 nan 8.190 nan 0.000 0.456 35 A N -0.397 122.282 122.820 -0.235 0.000 2.024 35 A HA -0.144 4.176 4.320 0.001 0.000 0.220 35 A C 2.103 179.504 177.584 -0.305 0.000 1.164 35 A CA 1.736 53.502 52.037 -0.452 0.000 0.643 35 A CB -0.442 18.544 19.000 -0.024 0.000 0.806 35 A HN 0.510 nan 8.150 nan 0.000 0.451 36 K N -0.377 119.933 120.400 -0.149 0.000 2.404 36 K HA 0.263 4.584 4.320 0.001 0.000 0.194 36 K C 0.150 176.695 176.600 -0.092 0.000 1.023 36 K CA -0.083 56.151 56.287 -0.089 0.000 1.094 36 K CB -0.282 32.201 32.500 -0.028 0.000 0.841 36 K HN 0.480 nan 8.250 nan 0.000 0.523 37 L N 2.014 123.160 121.223 -0.129 0.000 2.485 37 L HA 0.001 4.342 4.340 0.001 0.000 0.275 37 L C -1.195 175.623 176.870 -0.086 0.000 1.207 37 L CA -1.132 53.652 54.840 -0.094 0.000 0.855 37 L CB 0.149 42.149 42.059 -0.099 0.000 1.114 37 L HN -0.129 nan 8.230 nan 0.000 0.485 38 P HA -0.210 nan 4.420 nan 0.000 0.216 38 P C 1.068 178.347 177.300 -0.034 0.000 1.150 38 P CA 1.358 64.437 63.100 -0.035 0.000 0.843 38 P CB 0.088 31.776 31.700 -0.020 0.000 0.787 39 K N -1.563 118.816 120.400 -0.036 0.000 2.439 39 K HA -0.008 4.313 4.320 0.001 0.000 0.197 39 K C 0.916 177.500 176.600 -0.027 0.000 1.041 39 K CA 1.139 57.413 56.287 -0.022 0.000 0.970 39 K CB -0.457 32.035 32.500 -0.013 0.000 0.773 39 K HN 0.067 nan 8.250 nan 0.000 0.479 40 N N 1.221 119.873 118.700 -0.080 0.000 2.214 40 N HA 0.015 4.756 4.740 0.001 0.000 0.214 40 N C 0.727 176.194 175.510 -0.071 0.000 1.132 40 N CA 0.126 53.112 53.050 -0.107 0.000 0.856 40 N CB 0.743 38.995 38.487 -0.393 0.000 1.020 40 N HN 0.325 nan 8.380 nan 0.000 0.509 41 K N 1.910 122.285 120.400 -0.043 0.000 2.026 41 K HA -0.127 4.193 4.320 0.001 0.000 0.208 41 K C 1.226 177.829 176.600 0.006 0.000 1.048 41 K CA 1.518 57.792 56.287 -0.021 0.000 0.929 41 K CB 0.088 32.580 32.500 -0.014 0.000 0.713 41 K HN 0.130 nan 8.250 nan 0.000 0.439 42 N N 0.543 119.254 118.700 0.018 0.000 2.571 42 N HA -0.111 4.630 4.740 0.001 0.000 0.189 42 N C 0.665 176.207 175.510 0.053 0.000 1.154 42 N CA 0.669 53.735 53.050 0.027 0.000 0.907 42 N CB -0.049 38.456 38.487 0.029 0.000 0.977 42 N HN 0.219 nan 8.380 nan 0.000 0.449 43 R N -0.706 119.848 120.500 0.090 0.000 2.362 43 R HA 0.230 4.571 4.340 0.001 0.000 0.227 43 R C -0.515 175.878 176.300 0.155 0.000 0.905 43 R CA -0.184 56.010 56.100 0.158 0.000 1.067 43 R CB 0.123 30.593 30.300 0.284 0.000 1.078 43 R HN 0.184 nan 8.270 nan 0.000 0.516 44 N N 0.827 119.581 118.700 0.091 0.000 2.372 44 N HA 0.122 4.863 4.740 0.001 0.000 0.285 44 N C 0.169 175.650 175.510 -0.048 0.000 1.008 44 N CA -0.227 52.860 53.050 0.062 0.000 0.880 44 N CB 2.203 40.739 38.487 0.081 0.000 1.239 44 N HN 0.008 nan 8.380 nan 0.000 0.484 45 R N 1.837 122.255 120.500 -0.137 0.000 2.090 45 R HA 0.007 4.348 4.340 0.001 0.000 0.228 45 R C -0.374 175.573 176.300 -0.589 0.000 1.110 45 R CA 1.323 57.185 56.100 -0.398 0.000 0.973 45 R CB 0.210 30.195 30.300 -0.526 0.000 0.869 45 R HN 0.477 nan 8.270 nan 0.000 0.440 46 Y N -0.347 119.967 120.300 0.023 0.000 2.350 46 Y HA 0.319 4.870 4.550 0.002 0.000 0.338 46 Y C 0.773 176.690 175.900 0.028 0.000 0.961 46 Y CA -1.111 57.005 58.100 0.026 0.000 1.100 46 Y CB 1.525 39.999 38.460 0.024 0.000 1.179 46 Y HN -0.151 nan 8.280 nan 0.000 0.454 47 R N 0.908 121.513 120.500 0.175 0.000 2.091 47 R HA -0.163 4.178 4.340 0.001 0.000 0.238 47 R C 0.043 176.405 176.300 0.103 0.000 1.136 47 R CA 2.127 58.291 56.100 0.106 0.000 0.959 47 R CB 0.123 30.474 30.300 0.084 0.000 0.856 47 R HN 0.749 nan 8.270 nan 0.000 0.437 48 D N -0.219 120.254 120.400 0.121 0.000 2.328 48 D HA 0.061 4.702 4.640 0.001 0.000 0.226 48 D C -0.453 175.892 176.300 0.074 0.000 1.066 48 D CA 0.302 54.352 54.000 0.083 0.000 0.861 48 D CB 0.745 41.583 40.800 0.063 0.000 0.912 48 D HN -0.021 nan 8.370 nan 0.000 0.521 49 V N 0.991 120.968 119.914 0.106 0.000 2.349 49 V HA 0.341 4.461 4.120 0.001 0.000 0.284 49 V C -0.173 175.961 176.094 0.066 0.000 1.014 49 V CA -0.402 61.942 62.300 0.072 0.000 0.826 49 V CB 1.573 33.456 31.823 0.101 0.000 1.009 49 V HN -0.118 nan 8.190 nan 0.000 0.431 50 S N 6.286 121.993 115.700 0.010 0.000 2.569 50 S HA 0.689 5.160 4.470 0.001 0.000 0.280 50 S C -2.925 171.623 174.600 -0.086 0.000 1.111 50 S CA -1.157 57.056 58.200 0.022 0.000 0.887 50 S CB 2.846 66.081 63.200 0.058 0.000 1.095 50 S HN 0.568 nan 8.310 nan 0.000 0.476 51 P HA 0.385 nan 4.420 nan 0.000 0.284 51 P C -1.005 176.274 177.300 -0.034 0.000 1.253 51 P CA -0.457 62.576 63.100 -0.112 0.000 0.800 51 P CB 0.247 31.937 31.700 -0.016 0.000 0.961 52 F N 1.384 121.353 119.950 0.032 0.000 2.506 52 F HA 0.024 4.552 4.527 0.001 0.000 0.351 52 F C 1.948 177.732 175.800 -0.026 0.000 1.136 52 F CA 0.228 58.243 58.000 0.025 0.000 1.298 52 F CB -0.370 38.608 39.000 -0.037 0.000 1.145 52 F HN 0.322 nan 8.300 nan 0.000 0.593 53 D N 0.262 120.814 120.400 0.253 0.000 2.144 53 D HA -0.214 4.427 4.640 0.001 0.000 0.199 53 D C 1.976 178.343 176.300 0.111 0.000 0.984 53 D CA 2.030 56.123 54.000 0.156 0.000 0.834 53 D CB -0.364 40.523 40.800 0.145 0.000 0.955 53 D HN 0.794 nan 8.370 nan 0.000 0.465 54 H N 0.013 119.120 119.070 0.060 0.000 2.495 54 H HA 0.064 4.621 4.556 0.001 0.000 0.287 54 H C 1.413 176.775 175.328 0.057 0.000 1.033 54 H CA 1.620 57.662 56.048 -0.009 0.000 1.307 54 H CB -0.051 29.602 29.762 -0.182 0.000 1.401 54 H HN 0.019 nan 8.280 nan 0.000 0.555 55 S N 0.185 115.654 115.700 -0.384 0.000 2.701 55 S HA 0.142 4.613 4.470 0.001 0.000 0.242 55 S C 0.702 175.282 174.600 -0.034 0.000 1.025 55 S CA -0.806 57.305 58.200 -0.149 0.000 1.016 55 S CB -0.014 63.091 63.200 -0.159 0.000 0.977 55 S HN 0.601 nan 8.310 nan 0.000 0.546 56 R N 1.458 121.946 120.500 -0.021 0.000 2.594 56 R HA 0.344 4.684 4.340 0.001 0.000 0.272 56 R C -0.328 175.961 176.300 -0.017 0.000 1.074 56 R CA -0.562 55.531 56.100 -0.012 0.000 1.105 56 R CB 0.191 30.513 30.300 0.036 0.000 1.008 56 R HN 0.104 nan 8.270 nan 0.000 0.472 57 I N 2.695 123.229 120.570 -0.060 0.000 2.496 57 I HA 0.113 4.284 4.170 0.001 0.000 0.285 57 I C 0.374 176.454 176.117 -0.062 0.000 1.080 57 I CA -0.181 61.080 61.300 -0.064 0.000 1.404 57 I CB 0.898 38.830 38.000 -0.114 0.000 1.403 57 I HN 0.645 nan 8.210 nan 0.000 0.539 58 K N 6.680 127.079 120.400 -0.003 0.000 2.235 58 K HA 0.531 4.852 4.320 0.001 0.000 0.266 58 K C -0.626 176.006 176.600 0.052 0.000 0.980 58 K CA -0.731 55.574 56.287 0.030 0.000 0.849 58 K CB 1.817 34.364 32.500 0.079 0.000 1.098 58 K HN 0.400 nan 8.250 nan 0.000 0.445 59 L N 3.209 124.429 121.223 -0.005 0.000 2.456 59 L HA 0.081 4.422 4.340 0.001 0.000 0.272 59 L C 0.683 177.641 176.870 0.147 0.000 1.189 59 L CA -0.103 54.728 54.840 -0.014 0.000 0.846 59 L CB 0.123 42.138 42.059 -0.074 0.000 1.111 59 L HN 0.608 nan 8.230 nan 0.000 0.475 60 H N 2.643 121.719 119.070 0.009 0.000 2.768 60 H HA 0.099 4.656 4.556 0.001 0.000 0.228 60 H C -0.364 174.979 175.328 0.025 0.000 1.812 60 H CA -0.473 55.588 56.048 0.023 0.000 1.273 60 H CB -0.022 29.766 29.762 0.043 0.000 1.631 60 H HN 0.515 nan 8.280 nan 0.000 0.526 61 Q N -0.535 119.338 119.800 0.122 0.000 2.389 61 Q HA 0.269 4.609 4.340 0.001 0.000 0.277 61 Q C -0.201 175.829 176.000 0.050 0.000 1.082 61 Q CA -0.934 54.914 55.803 0.075 0.000 0.810 61 Q CB 1.717 30.491 28.738 0.060 0.000 1.374 61 Q HN 0.296 nan 8.270 nan 0.000 0.422 62 E N 1.111 121.335 120.200 0.040 0.000 2.230 62 E HA -0.139 4.211 4.350 0.001 0.000 0.192 62 E C 0.310 176.926 176.600 0.027 0.000 0.987 62 E CA 0.941 57.359 56.400 0.029 0.000 0.841 62 E CB 0.174 29.889 29.700 0.025 0.000 0.783 62 E HN 0.728 nan 8.360 nan 0.000 0.481 63 D N 1.270 121.688 120.400 0.030 0.000 2.119 63 D HA -0.129 4.512 4.640 0.001 0.000 0.199 63 D C 0.392 176.705 176.300 0.023 0.000 0.987 63 D CA 1.131 55.148 54.000 0.029 0.000 0.858 63 D CB 0.195 41.018 40.800 0.038 0.000 1.008 63 D HN -0.060 nan 8.370 nan 0.000 0.450 64 N N -0.676 118.032 118.700 0.013 0.000 2.454 64 N HA 0.089 4.830 4.740 0.001 0.000 0.291 64 N C -1.562 173.937 175.510 -0.019 0.000 1.079 64 N CA -0.419 52.635 53.050 0.006 0.000 0.893 64 N CB 1.605 40.094 38.487 0.004 0.000 1.512 64 N HN 0.073 nan 8.380 nan 0.000 0.497 65 D N 1.980 122.389 120.400 0.016 0.000 2.358 65 D HA 0.003 4.644 4.640 0.001 0.000 0.224 65 D C -0.224 176.078 176.300 0.003 0.000 1.123 65 D CA -0.096 53.908 54.000 0.006 0.000 0.833 65 D CB -0.556 40.269 40.800 0.041 0.000 0.946 65 D HN 0.398 nan 8.370 nan 0.000 0.505 66 Y N 0.873 121.105 120.300 -0.112 0.000 2.313 66 Y HA 0.493 5.043 4.550 0.001 0.000 0.332 66 Y C -0.747 175.075 175.900 -0.129 0.000 1.071 66 Y CA -1.068 56.977 58.100 -0.093 0.000 1.169 66 Y CB 0.667 39.090 38.460 -0.061 0.000 1.192 66 Y HN 0.024 nan 8.280 nan 0.000 0.487 67 I N 6.076 126.070 120.570 -0.960 0.000 2.686 67 I HA 0.283 4.454 4.170 0.001 0.000 0.295 67 I C -1.107 174.358 176.117 -1.086 0.000 1.114 67 I CA -0.953 59.822 61.300 -0.875 0.000 1.038 67 I CB 1.693 39.458 38.000 -0.392 0.000 1.238 67 I HN 0.670 nan 8.210 nan 0.000 0.420 68 N N 6.304 124.601 118.700 -0.673 0.000 2.671 68 N HA 0.400 5.140 4.740 0.001 0.000 0.274 68 N C -1.200 174.192 175.510 -0.196 0.000 1.188 68 N CA 0.232 53.105 53.050 -0.296 0.000 1.065 68 N CB 0.078 38.548 38.487 -0.028 0.000 1.415 68 N HN 0.647 nan 8.380 nan 0.000 0.511 69 A N 1.382 124.076 122.820 -0.210 0.000 2.520 69 A HA 0.669 4.989 4.320 0.001 0.000 0.298 69 A C -0.912 176.610 177.584 -0.104 0.000 1.051 69 A CA -0.638 51.315 52.037 -0.140 0.000 0.690 69 A CB 1.279 20.180 19.000 -0.165 0.000 1.281 69 A HN 0.341 nan 8.150 nan 0.000 0.402 70 S N 0.441 116.103 115.700 -0.064 0.000 2.526 70 S HA 0.610 5.081 4.470 0.001 0.000 0.293 70 S C -0.990 173.609 174.600 -0.002 0.000 1.092 70 S CA -0.494 57.688 58.200 -0.030 0.000 0.980 70 S CB 1.558 64.746 63.200 -0.020 0.000 1.048 70 S HN 0.997 nan 8.310 nan 0.000 0.483 71 L N 3.325 124.556 121.223 0.013 0.000 2.259 71 L HA 0.537 4.878 4.340 0.001 0.000 0.288 71 L C -1.335 175.510 176.870 -0.042 0.000 1.051 71 L CA -0.253 54.582 54.840 -0.009 0.000 0.824 71 L CB -0.148 41.900 42.059 -0.017 0.000 1.206 71 L HN 0.526 nan 8.230 nan 0.000 0.429 72 I N 5.387 125.921 120.570 -0.061 0.000 2.269 72 I HA 0.230 4.401 4.170 0.001 0.000 0.293 72 I C 0.252 176.124 176.117 -0.409 0.000 1.106 72 I CA 0.083 61.247 61.300 -0.227 0.000 1.248 72 I CB 0.329 38.357 38.000 0.046 0.000 1.444 72 I HN 0.506 nan 8.210 nan 0.000 0.497 73 K N 6.834 126.694 120.400 -0.901 0.000 2.263 73 K HA 0.375 4.696 4.320 0.001 0.000 0.282 73 K C -0.577 175.728 176.600 -0.492 0.000 1.089 73 K CA -0.485 55.475 56.287 -0.545 0.000 0.907 73 K CB 0.466 32.748 32.500 -0.363 0.000 1.148 73 K HN 0.309 nan 8.250 nan 0.000 0.470 74 M N 4.199 123.679 119.600 -0.200 0.000 2.435 74 M HA 0.048 4.529 4.480 0.001 0.000 0.344 74 M C 0.934 177.221 176.300 -0.022 0.000 1.329 74 M CA 0.180 55.453 55.300 -0.045 0.000 1.320 74 M CB 0.225 32.860 32.600 0.058 0.000 1.309 74 M HN 0.771 nan 8.290 nan 0.000 0.451 75 E N 2.630 122.836 120.200 0.011 0.000 2.033 75 E HA -0.267 4.083 4.350 0.001 0.000 0.199 75 E C 1.524 178.136 176.600 0.021 0.000 1.011 75 E CA 2.202 58.616 56.400 0.022 0.000 0.815 75 E CB 0.201 29.938 29.700 0.063 0.000 0.755 75 E HN 0.761 nan 8.360 nan 0.000 0.451 76 E N -0.330 119.894 120.200 0.040 0.000 2.058 76 E HA -0.228 4.123 4.350 0.001 0.000 0.194 76 E C 1.905 178.516 176.600 0.018 0.000 0.997 76 E CA 1.248 57.667 56.400 0.032 0.000 0.801 76 E CB -0.228 29.499 29.700 0.045 0.000 0.746 76 E HN 0.356 nan 8.360 nan 0.000 0.450 77 A N 0.043 122.876 122.820 0.021 0.000 2.066 77 A HA -0.123 4.198 4.320 0.001 0.000 0.218 77 A C 0.895 178.467 177.584 -0.019 0.000 1.157 77 A CA 1.139 53.182 52.037 0.010 0.000 0.670 77 A CB -0.179 18.840 19.000 0.032 0.000 0.804 77 A HN 0.470 nan 8.150 nan 0.000 0.453 78 Q N -1.998 117.784 119.800 -0.031 0.000 2.481 78 Q HA -0.192 4.148 4.340 0.001 0.000 0.283 78 Q C -0.055 175.885 176.000 -0.099 0.000 1.292 78 Q CA 1.045 56.814 55.803 -0.056 0.000 0.819 78 Q CB -1.378 27.333 28.738 -0.045 0.000 1.202 78 Q HN 0.781 nan 8.270 nan 0.000 0.446 79 R N -0.084 120.334 120.500 -0.136 0.000 2.604 79 R HA 0.623 4.964 4.340 0.001 0.000 0.281 79 R C -1.368 174.719 176.300 -0.356 0.000 1.020 79 R CA -0.348 55.595 56.100 -0.262 0.000 0.899 79 R CB 1.871 31.990 30.300 -0.302 0.000 1.205 79 R HN 0.041 nan 8.270 nan 0.000 0.450 80 S N 2.441 117.888 115.700 -0.420 0.000 2.532 80 S HA 0.619 5.089 4.470 0.001 0.000 0.301 80 S C -1.613 172.706 174.600 -0.469 0.000 1.083 80 S CA -0.454 57.537 58.200 -0.348 0.000 1.025 80 S CB 0.956 64.036 63.200 -0.200 0.000 1.056 80 S HN 0.432 nan 8.310 nan 0.000 0.494 81 Y N 0.473 120.731 120.300 -0.069 0.000 2.545 81 Y HA 0.608 5.158 4.550 0.001 0.000 0.348 81 Y C -0.233 175.638 175.900 -0.048 0.000 1.002 81 Y CA -1.074 57.008 58.100 -0.030 0.000 1.039 81 Y CB 0.967 39.439 38.460 0.019 0.000 1.271 81 Y HN 0.427 nan 8.280 nan 0.000 0.467 82 I N 3.614 124.257 120.570 0.122 0.000 2.355 82 I HA 0.274 4.445 4.170 0.001 0.000 0.288 82 I C -1.299 174.842 176.117 0.041 0.000 0.999 82 I CA -0.615 60.704 61.300 0.031 0.000 1.163 82 I CB 1.021 38.993 38.000 -0.048 0.000 1.316 82 I HN 0.299 nan 8.210 nan 0.000 0.454 83 L N 6.164 127.405 121.223 0.029 0.000 2.295 83 L HA 0.579 4.920 4.340 0.001 0.000 0.285 83 L C 0.196 177.061 176.870 -0.009 0.000 1.035 83 L CA 0.218 55.067 54.840 0.016 0.000 0.806 83 L CB 1.688 43.751 42.059 0.007 0.000 1.214 83 L HN 0.497 nan 8.230 nan 0.000 0.426 84 T N 1.624 116.186 114.554 0.013 0.000 2.883 84 T HA 0.448 4.799 4.350 0.001 0.000 0.296 84 T C -0.964 173.742 174.700 0.010 0.000 1.117 84 T CA -0.688 61.407 62.100 -0.009 0.000 1.006 84 T CB 1.349 70.204 68.868 -0.022 0.000 1.191 84 T HN 0.657 nan 8.240 nan 0.000 0.508 85 Q N 1.166 120.947 119.800 -0.032 0.000 2.443 85 Q HA 0.529 4.869 4.340 0.001 0.000 0.232 85 Q C 0.562 176.453 176.000 -0.183 0.000 1.026 85 Q CA -0.730 55.050 55.803 -0.039 0.000 0.924 85 Q CB 0.130 28.850 28.738 -0.031 0.000 1.256 85 Q HN 0.744 nan 8.270 nan 0.000 0.519 86 G N 2.088 110.778 108.800 -0.183 0.000 2.313 86 G HA2 0.263 4.224 3.960 0.001 0.000 0.250 86 G HA3 0.263 4.224 3.960 0.001 0.000 0.250 86 G C -2.387 172.278 174.900 -0.392 0.000 1.281 86 G CA -0.925 43.929 45.100 -0.409 0.000 0.917 86 G HN 0.472 nan 8.290 nan 0.000 0.501 87 P HA 0.048 nan 4.420 nan 0.000 0.266 87 P C 0.046 177.210 177.300 -0.227 0.000 1.195 87 P CA -0.303 62.532 63.100 -0.442 0.000 0.768 87 P CB 0.782 32.032 31.700 -0.750 0.000 0.838 88 L N 6.091 127.228 121.223 -0.144 0.000 2.416 88 L HA 0.245 4.586 4.340 0.001 0.000 0.262 88 L C -1.218 175.620 176.870 -0.053 0.000 1.093 88 L CA -2.216 52.572 54.840 -0.087 0.000 0.801 88 L CB 0.368 42.388 42.059 -0.065 0.000 1.191 88 L HN 0.282 nan 8.230 nan 0.000 0.459 89 P HA -0.143 nan 4.420 nan 0.000 0.219 89 P C 0.735 178.035 177.300 0.000 0.000 1.144 89 P CA 1.185 64.283 63.100 -0.003 0.000 0.806 89 P CB 0.190 31.885 31.700 -0.008 0.000 0.771 90 N N -2.369 116.319 118.700 -0.021 0.000 2.254 90 N HA 0.003 4.743 4.740 0.001 0.000 0.190 90 N C 0.772 176.199 175.510 -0.137 0.000 1.107 90 N CA 0.838 53.864 53.050 -0.039 0.000 0.869 90 N CB -0.853 37.632 38.487 -0.003 0.000 0.983 90 N HN 0.130 nan 8.380 nan 0.000 0.487 91 T N -3.514 110.972 114.554 -0.114 0.000 3.134 91 T HA 0.238 4.588 4.350 0.001 0.000 0.260 91 T C 1.522 176.118 174.700 -0.174 0.000 1.027 91 T CA -0.303 61.700 62.100 -0.163 0.000 0.913 91 T CB -0.881 68.014 68.868 0.045 0.000 1.046 91 T HN 0.101 nan 8.240 nan 0.000 0.553 92 C N 1.561 120.786 119.300 -0.125 0.000 2.425 92 C HA 0.153 4.614 4.460 0.001 0.000 0.277 92 C C 3.078 177.883 174.990 -0.308 0.000 1.280 92 C CA 0.813 59.761 59.018 -0.116 0.000 1.744 92 C CB -1.348 26.514 27.740 0.204 0.000 1.989 92 C HN 0.758 nan 8.230 nan 0.000 0.491 93 G N -0.363 108.285 108.800 -0.253 0.000 2.421 93 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 93 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 93 G C 1.119 175.972 174.900 -0.079 0.000 1.171 93 G CA 0.967 45.937 45.100 -0.217 0.000 0.775 93 G HN 0.738 nan 8.290 nan 0.000 0.543 94 H N -1.147 117.896 119.070 -0.045 0.000 2.352 94 H HA -0.090 4.466 4.556 0.001 0.000 0.299 94 H C 2.241 177.493 175.328 -0.126 0.000 1.097 94 H CA 1.159 57.169 56.048 -0.065 0.000 1.311 94 H CB -0.177 29.550 29.762 -0.059 0.000 1.377 94 H HN 0.372 nan 8.280 nan 0.000 0.504 95 F N 0.463 120.276 119.950 -0.229 0.000 2.069 95 F HA -0.257 4.271 4.527 0.001 0.000 0.298 95 F C 1.639 177.148 175.800 -0.485 0.000 1.113 95 F CA 1.507 59.230 58.000 -0.463 0.000 1.214 95 F CB -0.456 38.095 39.000 -0.747 0.000 0.978 95 F HN 0.114 nan 8.300 nan 0.000 0.474 96 W N 0.742 121.984 121.300 -0.097 0.000 2.519 96 W HA -0.050 4.610 4.660 0.000 0.000 0.266 96 W C 2.501 178.968 176.519 -0.087 0.000 1.253 96 W CA 0.997 58.267 57.345 -0.126 0.000 1.274 96 W CB -0.413 28.955 29.460 -0.153 0.000 1.114 96 W HN 0.133 nan 8.180 nan 0.000 0.596 97 E N 0.703 120.946 120.200 0.071 0.000 2.072 97 E HA -0.265 4.086 4.350 0.001 0.000 0.191 97 E C 2.127 178.727 176.600 -0.000 0.000 0.985 97 E CA 1.417 57.861 56.400 0.074 0.000 0.801 97 E CB -0.279 29.453 29.700 0.054 0.000 0.750 97 E HN 0.314 nan 8.360 nan 0.000 0.452 98 M N 0.253 119.766 119.600 -0.145 0.000 2.132 98 M HA -0.148 4.333 4.480 0.001 0.000 0.263 98 M C 2.066 178.230 176.300 -0.226 0.000 1.065 98 M CA 1.244 56.403 55.300 -0.235 0.000 1.122 98 M CB 0.053 32.451 32.600 -0.337 0.000 1.365 98 M HN 0.028 nan 8.290 nan 0.000 0.411 99 V N 0.168 119.917 119.914 -0.275 0.000 2.332 99 V HA -0.315 3.806 4.120 0.001 0.000 0.248 99 V C 2.151 178.250 176.094 0.009 0.000 1.055 99 V CA 2.243 64.444 62.300 -0.165 0.000 1.038 99 V CB -1.068 30.714 31.823 -0.068 0.000 0.651 99 V HN 0.767 nan 8.190 nan 0.000 0.450 100 W N 1.112 122.392 121.300 -0.033 0.000 2.380 100 W HA -0.157 4.505 4.660 0.003 0.000 0.317 100 W C 2.381 178.865 176.519 -0.058 0.000 1.196 100 W CA 2.021 59.362 57.345 -0.006 0.000 1.307 100 W CB -0.280 29.195 29.460 0.026 0.000 1.157 100 W HN 0.337 nan 8.180 nan 0.000 0.483 101 E N -0.166 120.085 120.200 0.084 0.000 2.085 101 E HA -0.272 4.079 4.350 0.001 0.000 0.194 101 E C 1.977 178.471 176.600 -0.176 0.000 0.994 101 E CA 1.420 57.755 56.400 -0.109 0.000 0.801 101 E CB -0.294 29.160 29.700 -0.410 0.000 0.743 101 E HN 0.172 nan 8.360 nan 0.000 0.453 102 Q N 0.229 119.925 119.800 -0.174 0.000 2.482 102 Q HA 0.003 4.343 4.340 0.001 0.000 0.209 102 Q C -0.029 175.889 176.000 -0.137 0.000 0.961 102 Q CA 0.365 56.085 55.803 -0.139 0.000 0.945 102 Q CB 0.211 28.865 28.738 -0.140 0.000 1.012 102 Q HN 0.236 nan 8.270 nan 0.000 0.515 103 K N 0.198 120.478 120.400 -0.200 0.000 3.069 103 K HA -0.119 4.202 4.320 0.001 0.000 0.267 103 K C -0.461 176.051 176.600 -0.146 0.000 1.082 103 K CA 0.366 56.517 56.287 -0.227 0.000 0.782 103 K CB -1.882 30.514 32.500 -0.173 0.000 1.230 103 K HN 0.079 nan 8.250 nan 0.000 0.488 104 S N 0.025 115.650 115.700 -0.125 0.000 2.585 104 S HA 0.156 4.627 4.470 0.001 0.000 0.273 104 S C 1.305 175.849 174.600 -0.092 0.000 1.339 104 S CA -0.491 57.658 58.200 -0.085 0.000 1.028 104 S CB 1.713 64.865 63.200 -0.079 0.000 0.906 104 S HN 0.469 nan 8.310 nan 0.000 0.528 105 R N 0.755 121.185 120.500 -0.118 0.000 2.287 105 R HA 0.238 4.579 4.340 0.001 0.000 0.197 105 R C 0.660 176.954 176.300 -0.009 0.000 0.900 105 R CA 0.247 56.237 56.100 -0.183 0.000 1.052 105 R CB 0.184 30.135 30.300 -0.582 0.000 1.117 105 R HN 0.688 nan 8.270 nan 0.000 0.568 106 G N 0.201 109.035 108.800 0.057 0.000 2.481 106 G HA2 0.546 4.507 3.960 0.001 0.000 0.315 106 G HA3 0.546 4.507 3.960 0.001 0.000 0.315 106 G C -1.651 173.364 174.900 0.192 0.000 1.231 106 G CA -0.388 44.834 45.100 0.203 0.000 0.968 106 G HN -0.008 nan 8.290 nan 0.000 0.482 107 V N 1.118 121.195 119.914 0.273 0.000 2.525 107 V HA 0.406 4.527 4.120 0.001 0.000 0.299 107 V C -0.468 175.703 176.094 0.129 0.000 1.034 107 V CA -0.638 61.795 62.300 0.223 0.000 0.863 107 V CB 1.724 33.788 31.823 0.401 0.000 0.999 107 V HN 0.579 nan 8.190 nan 0.000 0.423 108 V N 6.164 126.085 119.914 0.012 0.000 2.370 108 V HA 0.507 4.628 4.120 0.001 0.000 0.283 108 V C -0.043 175.860 176.094 -0.318 0.000 1.023 108 V CA -0.347 61.886 62.300 -0.111 0.000 0.857 108 V CB 1.562 33.197 31.823 -0.313 0.000 0.985 108 V HN 0.903 nan 8.190 nan 0.000 0.443 109 M N 5.789 125.161 119.600 -0.381 0.000 2.167 109 M HA 0.503 4.984 4.480 0.001 0.000 0.333 109 M C -0.451 175.663 176.300 -0.309 0.000 1.030 109 M CA -0.416 54.507 55.300 -0.628 0.000 0.963 109 M CB 1.205 33.429 32.600 -0.626 0.000 1.589 109 M HN 0.578 nan 8.290 nan 0.000 0.431 110 L N 3.786 124.777 121.223 -0.387 0.000 2.728 110 L HA 0.297 4.638 4.340 0.001 0.000 0.238 110 L C -0.137 176.629 176.870 -0.172 0.000 1.143 110 L CA -0.285 54.380 54.840 -0.291 0.000 0.937 110 L CB -0.631 41.075 42.059 -0.589 0.000 1.225 110 L HN 0.745 nan 8.230 nan 0.000 0.507 111 N N -0.919 117.754 118.700 -0.045 0.000 2.577 111 N HA 0.536 5.277 4.740 0.001 0.000 0.285 111 N C -0.564 175.132 175.510 0.311 0.000 1.309 111 N CA -0.968 52.126 53.050 0.073 0.000 0.798 111 N CB 1.263 39.767 38.487 0.030 0.000 1.463 111 N HN -0.122 nan 8.380 nan 0.000 0.518 112 R N -0.258 120.407 120.500 0.274 0.000 2.643 112 R HA 0.404 4.744 4.340 0.001 0.000 0.272 112 R C 0.625 177.091 176.300 0.277 0.000 0.995 112 R CA -0.949 55.357 56.100 0.344 0.000 1.032 112 R CB 1.549 31.980 30.300 0.218 0.000 1.126 112 R HN 0.396 nan 8.270 nan 0.000 0.505 113 V N 1.324 121.412 119.914 0.291 0.000 2.332 113 V HA -0.175 3.946 4.120 0.001 0.000 0.248 113 V C 1.038 177.211 176.094 0.131 0.000 1.055 113 V CA 1.641 64.060 62.300 0.197 0.000 1.038 113 V CB -0.228 31.675 31.823 0.133 0.000 0.651 113 V HN 0.629 nan 8.190 nan 0.000 0.450 114 M N 0.062 119.734 119.600 0.122 0.000 2.311 114 M HA 0.460 4.940 4.480 0.001 0.000 0.325 114 M C -1.279 175.080 176.300 0.100 0.000 1.061 114 M CA -0.180 55.176 55.300 0.093 0.000 0.957 114 M CB 1.801 34.443 32.600 0.070 0.000 1.646 114 M HN 0.161 nan 8.290 nan 0.000 0.434 115 E N 3.788 124.044 120.200 0.095 0.000 2.292 115 E HA 0.305 4.656 4.350 0.001 0.000 0.272 115 E C -1.090 175.564 176.600 0.091 0.000 0.881 115 E CA -0.849 55.608 56.400 0.095 0.000 0.754 115 E CB 1.907 31.667 29.700 0.099 0.000 1.201 115 E HN 0.696 nan 8.360 nan 0.000 0.425 116 K N 1.105 121.555 120.400 0.083 0.000 3.071 116 K HA -0.308 4.013 4.320 0.001 0.000 0.262 116 K C 0.705 177.344 176.600 0.066 0.000 0.977 116 K CA 0.718 57.050 56.287 0.075 0.000 0.721 116 K CB -1.495 31.058 32.500 0.088 0.000 1.293 116 K HN 1.098 nan 8.250 nan 0.000 0.475 117 G N -0.807 108.029 108.800 0.059 0.000 2.205 117 G HA2 -0.379 3.581 3.960 0.001 0.000 0.261 117 G HA3 -0.379 3.581 3.960 0.001 0.000 0.261 117 G C 0.025 174.956 174.900 0.052 0.000 0.980 117 G CA 0.574 45.704 45.100 0.050 0.000 0.632 117 G HN 0.954 nan 8.290 nan 0.000 0.533 118 S N -0.598 115.141 115.700 0.064 0.000 2.607 118 S HA 0.794 5.265 4.470 0.001 0.000 0.303 118 S C -0.229 174.410 174.600 0.066 0.000 1.086 118 S CA -1.019 57.220 58.200 0.064 0.000 0.995 118 S CB 2.173 65.420 63.200 0.078 0.000 1.084 118 S HN 0.656 nan 8.310 nan 0.000 0.507 119 L N 2.800 124.054 121.223 0.051 0.000 2.312 119 L HA 0.360 4.701 4.340 0.001 0.000 0.287 119 L C 1.100 177.999 176.870 0.049 0.000 1.091 119 L CA -0.562 54.306 54.840 0.046 0.000 0.846 119 L CB 0.361 42.434 42.059 0.023 0.000 1.219 119 L HN 0.687 nan 8.230 nan 0.000 0.439 120 K N 1.147 121.593 120.400 0.077 0.000 2.365 120 K HA 0.116 4.437 4.320 0.001 0.000 0.197 120 K C 0.150 176.790 176.600 0.066 0.000 1.042 120 K CA 0.318 56.660 56.287 0.091 0.000 0.987 120 K CB 0.154 32.724 32.500 0.116 0.000 0.779 120 K HN 0.562 nan 8.250 nan 0.000 0.484 121 C N -0.122 119.220 119.300 0.069 0.000 3.171 121 C HA 0.661 5.122 4.460 0.001 0.000 0.336 121 C C -0.708 174.320 174.990 0.063 0.000 1.198 121 C CA -1.038 58.018 59.018 0.063 0.000 1.319 121 C CB 1.083 28.926 27.740 0.173 0.000 1.682 121 C HN 0.452 nan 8.230 nan 0.000 0.497 122 A N 2.870 125.712 122.820 0.036 0.000 2.313 122 A HA 0.545 4.866 4.320 0.001 0.000 0.261 122 A C -0.011 177.612 177.584 0.064 0.000 1.090 122 A CA 0.041 52.099 52.037 0.034 0.000 0.807 122 A CB 0.235 19.247 19.000 0.021 0.000 1.055 122 A HN 0.945 nan 8.150 nan 0.000 0.492 123 Q N 0.819 120.581 119.800 -0.063 0.000 2.678 123 Q HA 0.272 4.612 4.340 0.001 0.000 0.222 123 Q C -0.146 175.753 176.000 -0.167 0.000 1.281 123 Q CA 0.199 55.817 55.803 -0.309 0.000 0.994 123 Q CB -0.563 27.963 28.738 -0.353 0.000 1.452 123 Q HN 0.710 nan 8.270 nan 0.000 0.570 124 Y N 0.923 121.213 120.300 -0.016 0.000 2.546 124 Y HA 0.266 4.817 4.550 0.001 0.000 0.287 124 Y C -0.394 175.858 175.900 0.587 0.000 1.158 124 Y CA -0.996 57.274 58.100 0.284 0.000 1.307 124 Y CB -0.237 38.292 38.460 0.115 0.000 1.036 124 Y HN 0.397 nan 8.280 nan 0.000 0.532 125 W N 1.099 122.299 121.300 -0.167 0.000 2.761 125 W HA 0.745 5.406 4.660 0.002 0.000 0.340 125 W C -3.093 173.350 176.519 -0.126 0.000 1.072 125 W CA -3.355 53.919 57.345 -0.118 0.000 1.215 125 W CB 0.849 30.086 29.460 -0.372 0.000 1.420 125 W HN -0.324 nan 8.180 nan 0.000 0.519 126 P HA 0.029 nan 4.420 nan 0.000 0.271 126 P C -0.276 176.974 177.300 -0.083 0.000 1.216 126 P CA 0.416 63.443 63.100 -0.121 0.000 0.771 126 P CB 1.665 33.328 31.700 -0.062 0.000 0.864 127 Q N 1.308 121.014 119.800 -0.157 0.000 2.408 127 Q HA 0.080 4.421 4.340 0.001 0.000 0.205 127 Q C 0.113 176.105 176.000 -0.013 0.000 0.919 127 Q CA 0.751 56.513 55.803 -0.069 0.000 0.932 127 Q CB 0.286 28.941 28.738 -0.137 0.000 1.058 127 Q HN 0.503 nan 8.270 nan 0.000 0.517 128 K N -0.423 119.958 120.400 -0.032 0.000 2.501 128 K HA 0.185 4.506 4.320 0.001 0.000 0.252 128 K C -0.415 176.169 176.600 -0.026 0.000 0.934 128 K CA -0.427 55.846 56.287 -0.022 0.000 0.797 128 K CB 1.818 34.298 32.500 -0.034 0.000 1.270 128 K HN -0.195 nan 8.250 nan 0.000 0.431 129 E N 1.593 121.783 120.200 -0.017 0.000 2.114 129 E HA -0.269 4.081 4.350 0.001 0.000 0.199 129 E C 1.467 178.049 176.600 -0.031 0.000 1.008 129 E CA 1.803 58.190 56.400 -0.021 0.000 0.810 129 E CB 0.111 29.802 29.700 -0.015 0.000 0.739 129 E HN 0.626 nan 8.360 nan 0.000 0.456 130 E N 1.017 121.198 120.200 -0.032 0.000 2.418 130 E HA -0.123 4.228 4.350 0.001 0.000 0.197 130 E C 0.037 176.608 176.600 -0.048 0.000 1.026 130 E CA 0.725 57.103 56.400 -0.037 0.000 0.862 130 E CB 0.005 29.686 29.700 -0.032 0.000 0.799 130 E HN 0.116 nan 8.360 nan 0.000 0.518 131 K N 2.665 123.031 120.400 -0.057 0.000 2.562 131 K HA 0.096 4.417 4.320 0.001 0.000 0.206 131 K C -0.084 176.462 176.600 -0.090 0.000 1.033 131 K CA -0.398 55.845 56.287 -0.074 0.000 1.029 131 K CB 0.981 33.434 32.500 -0.078 0.000 1.393 131 K HN 0.144 nan 8.250 nan 0.000 0.539 132 E N 3.318 123.462 120.200 -0.092 0.000 2.392 132 E HA 0.143 4.493 4.350 0.001 0.000 0.256 132 E C -0.447 176.057 176.600 -0.160 0.000 1.145 132 E CA -0.113 56.222 56.400 -0.109 0.000 0.929 132 E CB 0.934 30.576 29.700 -0.096 0.000 0.998 132 E HN 0.275 nan 8.360 nan 0.000 0.442 133 M N 1.600 121.075 119.600 -0.209 0.000 2.336 133 M HA 0.451 4.932 4.480 0.001 0.000 0.342 133 M C -0.322 175.698 176.300 -0.466 0.000 1.128 133 M CA -0.595 54.483 55.300 -0.370 0.000 1.016 133 M CB 1.559 33.889 32.600 -0.449 0.000 1.665 133 M HN 0.376 nan 8.290 nan 0.000 0.445 134 I N 2.849 123.109 120.570 -0.516 0.000 2.410 134 I HA 0.327 4.497 4.170 0.001 0.000 0.286 134 I C -1.284 174.542 176.117 -0.485 0.000 1.009 134 I CA -0.447 60.622 61.300 -0.384 0.000 1.111 134 I CB 1.250 39.131 38.000 -0.198 0.000 1.262 134 I HN 0.552 nan 8.210 nan 0.000 0.443 135 F N 5.397 125.338 119.950 -0.015 0.000 2.334 135 F HA 0.287 4.814 4.527 0.001 0.000 0.365 135 F C 1.489 177.287 175.800 -0.003 0.000 1.124 135 F CA -0.407 57.601 58.000 0.013 0.000 1.166 135 F CB 0.382 39.423 39.000 0.068 0.000 1.355 135 F HN 0.507 nan 8.300 nan 0.000 0.532 136 E N 1.177 121.426 120.200 0.082 0.000 2.110 136 E HA -0.218 4.133 4.350 0.001 0.000 0.193 136 E C 1.703 178.346 176.600 0.072 0.000 0.988 136 E CA 1.501 57.932 56.400 0.051 0.000 0.804 136 E CB 0.026 29.735 29.700 0.014 0.000 0.745 136 E HN 0.672 nan 8.360 nan 0.000 0.458 137 D N 0.210 120.667 120.400 0.096 0.000 2.144 137 D HA -0.152 4.489 4.640 0.001 0.000 0.199 137 D C 1.839 178.201 176.300 0.104 0.000 0.984 137 D CA 1.900 55.956 54.000 0.092 0.000 0.834 137 D CB -0.652 40.201 40.800 0.088 0.000 0.955 137 D HN 0.224 nan 8.370 nan 0.000 0.465 138 T N -3.575 111.054 114.554 0.125 0.000 3.069 138 T HA 0.074 4.424 4.350 0.001 0.000 0.252 138 T C 0.719 175.454 174.700 0.057 0.000 1.053 138 T CA 0.023 62.184 62.100 0.103 0.000 0.964 138 T CB -0.533 68.404 68.868 0.115 0.000 1.005 138 T HN 0.322 nan 8.240 nan 0.000 0.532 139 N N 0.934 119.673 118.700 0.065 0.000 2.726 139 N HA -0.126 4.615 4.740 0.001 0.000 0.253 139 N C -1.144 174.349 175.510 -0.028 0.000 1.059 139 N CA 0.164 53.221 53.050 0.012 0.000 0.701 139 N CB -1.062 37.412 38.487 -0.022 0.000 0.899 139 N HN 0.538 nan 8.380 nan 0.000 0.548 140 L N 0.506 121.761 121.223 0.053 0.000 2.371 140 L HA 0.546 4.886 4.340 0.001 0.000 0.262 140 L C -0.151 176.767 176.870 0.080 0.000 1.006 140 L CA -0.777 54.077 54.840 0.023 0.000 0.818 140 L CB 2.236 44.344 42.059 0.082 0.000 1.354 140 L HN 0.044 nan 8.230 nan 0.000 0.415 141 K N 1.806 122.203 120.400 -0.006 0.000 2.397 141 K HA 0.664 4.984 4.320 0.001 0.000 0.253 141 K C -1.880 174.684 176.600 -0.060 0.000 0.932 141 K CA -0.664 55.600 56.287 -0.039 0.000 0.795 141 K CB 2.184 34.643 32.500 -0.069 0.000 1.159 141 K HN 0.364 nan 8.250 nan 0.000 0.424 142 L N 2.849 124.018 121.223 -0.090 0.000 2.356 142 L HA 0.537 4.877 4.340 0.001 0.000 0.277 142 L C -1.396 175.401 176.870 -0.120 0.000 0.996 142 L CA 0.155 54.902 54.840 -0.155 0.000 0.822 142 L CB 2.127 44.045 42.059 -0.235 0.000 1.256 142 L HN 0.627 nan 8.230 nan 0.000 0.413 143 T N 5.381 119.876 114.554 -0.098 0.000 2.848 143 T HA 0.436 4.787 4.350 0.001 0.000 0.285 143 T C -0.892 173.782 174.700 -0.044 0.000 0.995 143 T CA -0.418 61.643 62.100 -0.065 0.000 0.970 143 T CB 1.435 70.273 68.868 -0.050 0.000 0.976 143 T HN 0.530 nan 8.240 nan 0.000 0.441 144 L N 4.745 125.955 121.223 -0.023 0.000 2.410 144 L HA 0.319 4.660 4.340 0.001 0.000 0.273 144 L C 0.481 177.345 176.870 -0.009 0.000 1.144 144 L CA 0.201 55.041 54.840 0.001 0.000 0.863 144 L CB -0.131 41.944 42.059 0.027 0.000 1.140 144 L HN 0.626 nan 8.230 nan 0.000 0.463 145 I N 2.315 122.879 120.570 -0.009 0.000 3.445 145 I HA 0.201 4.372 4.170 0.001 0.000 0.288 145 I C 0.646 176.759 176.117 -0.007 0.000 1.198 145 I CA 0.953 62.248 61.300 -0.009 0.000 1.417 145 I CB -0.539 37.456 38.000 -0.009 0.000 1.205 145 I HN 0.797 nan 8.210 nan 0.000 0.448 146 S N 1.008 116.704 115.700 -0.007 0.000 2.627 146 S HA 0.522 4.993 4.470 0.001 0.000 0.268 146 S C -1.189 173.405 174.600 -0.010 0.000 1.130 146 S CA -0.855 57.341 58.200 -0.007 0.000 0.819 146 S CB 2.350 65.545 63.200 -0.009 0.000 1.100 146 S HN 0.296 nan 8.310 nan 0.000 0.465 147 E N 0.131 120.325 120.200 -0.009 0.000 2.388 147 E HA 0.489 4.840 4.350 0.001 0.000 0.289 147 E C -2.293 174.294 176.600 -0.022 0.000 0.944 147 E CA -0.650 55.742 56.400 -0.014 0.000 0.792 147 E CB 1.658 31.365 29.700 0.012 0.000 1.239 147 E HN 0.489 nan 8.360 nan 0.000 0.412 148 D N 4.257 124.634 120.400 -0.037 0.000 2.427 148 D HA 0.326 4.967 4.640 0.001 0.000 0.226 148 D C -0.775 175.467 176.300 -0.097 0.000 1.076 148 D CA -0.403 53.566 54.000 -0.052 0.000 0.849 148 D CB 0.671 41.449 40.800 -0.038 0.000 1.052 148 D HN 0.495 nan 8.370 nan 0.000 0.515 149 I N 3.923 124.432 120.570 -0.101 0.000 2.365 149 I HA 0.268 4.439 4.170 0.001 0.000 0.291 149 I C 0.840 176.826 176.117 -0.218 0.000 1.004 149 I CA -0.619 60.592 61.300 -0.147 0.000 1.311 149 I CB 0.888 38.838 38.000 -0.083 0.000 1.401 149 I HN 0.105 nan 8.210 nan 0.000 0.491 150 K N 3.027 123.195 120.400 -0.385 0.000 2.312 150 K HA 0.396 4.717 4.320 0.001 0.000 0.236 150 K C 1.028 177.460 176.600 -0.279 0.000 1.079 150 K CA -0.466 55.569 56.287 -0.419 0.000 0.900 150 K CB 1.413 33.384 32.500 -0.881 0.000 1.297 150 K HN 0.626 nan 8.250 nan 0.000 0.498 151 S N 0.150 115.779 115.700 -0.117 0.000 2.351 151 S HA -0.220 4.251 4.470 0.001 0.000 0.220 151 S C 1.780 176.424 174.600 0.074 0.000 1.035 151 S CA 1.892 60.114 58.200 0.037 0.000 1.031 151 S CB -0.669 62.631 63.200 0.167 0.000 0.928 151 S HN 0.660 nan 8.310 nan 0.000 0.433 152 Y N 1.000 121.252 120.300 -0.080 0.000 2.507 152 Y HA 0.589 5.140 4.550 0.001 0.000 0.254 152 Y C 0.112 175.959 175.900 -0.088 0.000 1.171 152 Y CA -2.073 55.984 58.100 -0.072 0.000 1.238 152 Y CB -0.825 37.591 38.460 -0.074 0.000 1.148 152 Y HN 0.524 nan 8.280 nan 0.000 0.525 153 Y N -2.433 117.537 120.300 -0.549 0.000 2.624 153 Y HA 0.789 5.340 4.550 0.001 0.000 0.334 153 Y C -1.367 174.415 175.900 -0.197 0.000 1.155 153 Y CA -1.800 56.045 58.100 -0.426 0.000 1.046 153 Y CB 1.102 39.237 38.460 -0.542 0.000 1.316 153 Y HN -0.141 nan 8.280 nan 0.000 0.457 154 T N 2.407 116.975 114.554 0.024 0.000 2.886 154 T HA 0.611 4.962 4.350 0.001 0.000 0.292 154 T C -1.463 173.311 174.700 0.124 0.000 1.012 154 T CA -0.736 61.356 62.100 -0.014 0.000 0.982 154 T CB 1.785 70.654 68.868 0.001 0.000 1.018 154 T HN 0.611 nan 8.240 nan 0.000 0.451 155 V N 4.140 124.069 119.914 0.025 0.000 2.357 155 V HA 0.512 4.633 4.120 0.001 0.000 0.284 155 V C 0.077 176.102 176.094 -0.114 0.000 1.018 155 V CA -0.832 61.409 62.300 -0.098 0.000 0.841 155 V CB 1.217 32.980 31.823 -0.099 0.000 0.991 155 V HN 0.694 nan 8.190 nan 0.000 0.437 156 R N 3.280 123.701 120.500 -0.131 0.000 2.664 156 R HA 0.595 4.936 4.340 0.001 0.000 0.286 156 R C -0.673 175.564 176.300 -0.105 0.000 0.967 156 R CA -0.725 55.325 56.100 -0.083 0.000 0.933 156 R CB 2.317 32.568 30.300 -0.081 0.000 1.146 156 R HN 0.704 nan 8.270 nan 0.000 0.468 157 Q N 3.066 122.828 119.800 -0.064 0.000 2.322 157 Q HA 0.459 4.800 4.340 0.001 0.000 0.265 157 Q C -1.359 174.624 176.000 -0.028 0.000 0.985 157 Q CA -0.467 55.306 55.803 -0.048 0.000 0.849 157 Q CB 1.073 29.790 28.738 -0.036 0.000 1.274 157 Q HN 0.483 nan 8.270 nan 0.000 0.449 158 L N 2.261 123.474 121.223 -0.017 0.000 2.333 158 L HA 0.603 4.944 4.340 0.001 0.000 0.263 158 L C -0.696 176.164 176.870 -0.018 0.000 1.014 158 L CA -0.867 53.957 54.840 -0.028 0.000 0.820 158 L CB 2.303 44.332 42.059 -0.050 0.000 1.352 158 L HN 0.639 nan 8.230 nan 0.000 0.421 159 E N 1.884 122.064 120.200 -0.033 0.000 2.191 159 E HA 0.450 4.800 4.350 0.001 0.000 0.263 159 E C -1.792 174.795 176.600 -0.021 0.000 0.881 159 E CA -0.786 55.612 56.400 -0.004 0.000 0.757 159 E CB 2.107 31.808 29.700 0.001 0.000 1.147 159 E HN 0.368 nan 8.360 nan 0.000 0.414 160 L N 4.162 125.412 121.223 0.045 0.000 2.296 160 L HA 0.454 4.795 4.340 0.001 0.000 0.286 160 L C -0.904 176.044 176.870 0.130 0.000 1.023 160 L CA -0.159 54.718 54.840 0.062 0.000 0.812 160 L CB 1.525 43.691 42.059 0.179 0.000 1.223 160 L HN 0.620 nan 8.230 nan 0.000 0.421 161 E N 3.647 123.838 120.200 -0.016 0.000 2.210 161 E HA 0.233 4.584 4.350 0.001 0.000 0.266 161 E C -1.098 175.308 176.600 -0.323 0.000 0.883 161 E CA -0.737 55.605 56.400 -0.097 0.000 0.761 161 E CB 1.219 30.884 29.700 -0.057 0.000 1.156 161 E HN 0.601 nan 8.360 nan 0.000 0.412 162 N N 5.400 123.751 118.700 -0.581 0.000 2.482 162 N HA 0.037 4.778 4.740 0.001 0.000 0.242 162 N C 0.690 176.012 175.510 -0.313 0.000 1.100 162 N CA -0.135 52.487 53.050 -0.713 0.000 0.946 162 N CB 0.627 38.472 38.487 -1.070 0.000 1.227 162 N HN 0.544 nan 8.380 nan 0.000 0.508 163 L N 2.766 123.860 121.223 -0.215 0.000 2.189 163 L HA -0.141 4.200 4.340 0.001 0.000 0.214 163 L C 2.160 178.974 176.870 -0.092 0.000 1.097 163 L CA 1.499 56.267 54.840 -0.119 0.000 0.764 163 L CB -0.953 41.055 42.059 -0.085 0.000 0.900 163 L HN 0.497 nan 8.230 nan 0.000 0.436 164 T N -1.914 112.575 114.554 -0.108 0.000 2.951 164 T HA -0.102 4.249 4.350 0.001 0.000 0.268 164 T C 1.619 176.294 174.700 -0.041 0.000 1.073 164 T CA 1.650 63.712 62.100 -0.064 0.000 1.134 164 T CB -0.185 68.648 68.868 -0.058 0.000 0.884 164 T HN 0.591 nan 8.240 nan 0.000 0.479 165 T N -1.685 112.837 114.554 -0.054 0.000 3.004 165 T HA 0.203 4.553 4.350 0.001 0.000 0.266 165 T C 0.735 175.436 174.700 0.001 0.000 0.986 165 T CA -0.179 61.918 62.100 -0.004 0.000 0.902 165 T CB 0.046 68.941 68.868 0.044 0.000 1.118 165 T HN 0.298 nan 8.240 nan 0.000 0.522 166 Q N 0.485 120.263 119.800 -0.036 0.000 2.452 166 Q HA -0.193 4.147 4.340 0.001 0.000 0.248 166 Q C -0.109 175.908 176.000 0.028 0.000 0.874 166 Q CA 0.931 56.723 55.803 -0.018 0.000 1.208 166 Q CB -1.578 27.158 28.738 -0.003 0.000 1.569 166 Q HN 0.816 nan 8.270 nan 0.000 0.579 167 E N 0.426 120.665 120.200 0.066 0.000 2.383 167 E HA 0.240 4.591 4.350 0.001 0.000 0.264 167 E C -0.576 176.182 176.600 0.263 0.000 1.050 167 E CA 0.350 56.874 56.400 0.207 0.000 0.896 167 E CB 0.850 30.786 29.700 0.394 0.000 0.982 167 E HN 0.009 nan 8.360 nan 0.000 0.424 168 T N 3.877 118.591 114.554 0.267 0.000 2.861 168 T HA 0.502 4.852 4.350 0.001 0.000 0.287 168 T C -0.829 174.009 174.700 0.229 0.000 1.003 168 T CA -0.653 61.592 62.100 0.241 0.000 0.977 168 T CB 1.037 69.975 68.868 0.118 0.000 0.996 168 T HN 0.401 nan 8.240 nan 0.000 0.448 169 R N 1.386 122.033 120.500 0.245 0.000 2.725 169 R HA 0.421 4.761 4.340 0.001 0.000 0.277 169 R C -0.822 175.530 176.300 0.087 0.000 0.987 169 R CA -0.922 55.248 56.100 0.116 0.000 0.901 169 R CB 2.404 32.719 30.300 0.026 0.000 1.207 169 R HN 0.605 nan 8.270 nan 0.000 0.463 170 E N 3.440 123.662 120.200 0.037 0.000 2.259 170 E HA 0.219 4.570 4.350 0.001 0.000 0.281 170 E C -0.675 175.940 176.600 0.024 0.000 1.027 170 E CA -0.466 55.949 56.400 0.027 0.000 0.838 170 E CB 0.753 30.460 29.700 0.012 0.000 1.066 170 E HN 0.282 nan 8.360 nan 0.000 0.401 171 I N 5.311 125.912 120.570 0.052 0.000 2.418 171 I HA 0.223 4.394 4.170 0.001 0.000 0.287 171 I C -0.642 175.523 176.117 0.080 0.000 1.008 171 I CA -0.944 60.416 61.300 0.101 0.000 1.104 171 I CB 1.025 39.159 38.000 0.224 0.000 1.264 171 I HN 0.545 nan 8.210 nan 0.000 0.438 172 L N 6.184 127.445 121.223 0.064 0.000 2.305 172 L HA 0.334 4.675 4.340 0.001 0.000 0.281 172 L C 0.274 177.099 176.870 -0.075 0.000 1.085 172 L CA -0.012 54.781 54.840 -0.078 0.000 0.813 172 L CB 0.147 42.177 42.059 -0.049 0.000 1.157 172 L HN 0.431 nan 8.230 nan 0.000 0.436 173 H N 4.357 123.194 119.070 -0.388 0.000 2.638 173 H HA 0.341 4.898 4.556 0.001 0.000 0.317 173 H C -1.490 173.565 175.328 -0.455 0.000 1.006 173 H CA -0.525 55.369 56.048 -0.256 0.000 1.222 173 H CB 0.716 30.352 29.762 -0.211 0.000 1.419 173 H HN 0.373 nan 8.280 nan 0.000 0.489 174 F N 4.569 124.385 119.950 -0.224 0.000 2.361 174 F HA 0.197 4.725 4.527 0.001 0.000 0.364 174 F C 0.492 176.330 175.800 0.063 0.000 1.117 174 F CA -0.605 57.382 58.000 -0.022 0.000 1.071 174 F CB 0.762 39.673 39.000 -0.148 0.000 1.188 174 F HN 0.537 nan 8.300 nan 0.000 0.464 175 H N 4.015 123.172 119.070 0.146 0.000 2.673 175 H HA 0.217 4.774 4.556 0.001 0.000 0.293 175 H C -1.288 174.133 175.328 0.155 0.000 1.065 175 H CA -0.824 55.255 56.048 0.052 0.000 1.236 175 H CB 0.661 30.413 29.762 -0.016 0.000 1.389 175 H HN 0.721 nan 8.280 nan 0.000 0.481 176 Y N 4.905 125.229 120.300 0.039 0.000 2.436 176 Y HA -0.003 4.547 4.550 0.001 0.000 0.343 176 Y C 1.151 177.037 175.900 -0.023 0.000 1.008 176 Y CA 0.111 58.062 58.100 -0.248 0.000 1.241 176 Y CB 0.895 38.974 38.460 -0.634 0.000 1.153 176 Y HN 0.714 nan 8.280 nan 0.000 0.521 177 T N -1.738 112.870 114.554 0.091 0.000 3.040 177 T HA -0.014 4.337 4.350 0.001 0.000 0.250 177 T C 0.865 175.697 174.700 0.219 0.000 1.058 177 T CA 0.567 62.697 62.100 0.049 0.000 0.988 177 T CB -0.124 68.651 68.868 -0.155 0.000 0.993 177 T HN 0.643 nan 8.240 nan 0.000 0.519 178 T N -1.839 112.957 114.554 0.403 0.000 3.308 178 T HA 0.275 4.625 4.350 0.001 0.000 0.270 178 T C -0.707 174.252 174.700 0.431 0.000 0.992 178 T CA -0.834 61.482 62.100 0.360 0.000 0.931 178 T CB -0.433 68.607 68.868 0.287 0.000 1.142 178 T HN 0.374 nan 8.240 nan 0.000 0.525 179 W N 3.787 125.188 121.300 0.168 0.000 2.278 179 W HA 0.502 5.163 4.660 0.002 0.000 0.317 179 W C -3.107 173.366 176.519 -0.077 0.000 1.030 179 W CA -3.461 53.824 57.345 -0.100 0.000 1.334 179 W CB 1.271 30.472 29.460 -0.433 0.000 1.215 179 W HN 0.122 nan 8.180 nan 0.000 0.405 180 P HA -0.017 nan 4.420 nan 0.000 0.268 180 P C -0.105 177.265 177.300 0.117 0.000 1.204 180 P CA 0.456 63.669 63.100 0.189 0.000 0.768 180 P CB 0.692 32.477 31.700 0.141 0.000 0.842 181 D N 3.462 123.885 120.400 0.037 0.000 2.458 181 D HA -0.067 4.574 4.640 0.001 0.000 0.243 181 D C 0.175 176.507 176.300 0.052 0.000 1.146 181 D CA -0.141 53.799 54.000 -0.101 0.000 0.877 181 D CB -0.078 40.700 40.800 -0.037 0.000 1.176 181 D HN 0.365 nan 8.370 nan 0.000 0.461 182 F N -0.228 119.680 119.950 -0.070 0.000 2.871 182 F HA -0.188 4.340 4.527 0.001 0.000 0.326 182 F C 1.255 177.042 175.800 -0.022 0.000 0.675 182 F CA 1.136 59.104 58.000 -0.053 0.000 1.188 182 F CB -1.508 37.467 39.000 -0.042 0.000 1.567 182 F HN 0.664 nan 8.300 nan 0.000 0.325 183 G N -0.559 108.322 108.800 0.135 0.000 2.938 183 G HA2 0.747 4.708 3.960 0.001 0.000 0.258 183 G HA3 0.747 4.708 3.960 0.001 0.000 0.258 183 G C -0.589 174.406 174.900 0.157 0.000 1.356 183 G CA -0.062 45.112 45.100 0.124 0.000 1.052 183 G HN 0.713 nan 8.290 nan 0.000 0.550 184 V N -3.267 116.607 119.914 -0.067 0.000 3.001 184 V HA 0.753 4.873 4.120 0.001 0.000 0.314 184 V C -2.803 172.747 176.094 -0.908 0.000 1.099 184 V CA -2.491 59.513 62.300 -0.494 0.000 0.989 184 V CB 1.651 33.148 31.823 -0.544 0.000 1.040 184 V HN 0.529 nan 8.190 nan 0.000 0.434 185 P HA 0.113 nan 4.420 nan 0.000 0.269 185 P C 0.896 177.877 177.300 -0.532 0.000 1.217 185 P CA 0.198 62.581 63.100 -1.194 0.000 0.783 185 P CB 0.550 31.495 31.700 -1.257 0.000 0.898 186 E N 0.976 121.027 120.200 -0.248 0.000 2.086 186 E HA -0.177 4.174 4.350 0.001 0.000 0.200 186 E C 0.103 176.666 176.600 -0.060 0.000 1.012 186 E CA 1.498 57.821 56.400 -0.129 0.000 0.812 186 E CB 0.053 29.675 29.700 -0.130 0.000 0.743 186 E HN 0.546 nan 8.360 nan 0.000 0.453 187 S N -2.697 112.998 115.700 -0.008 0.000 2.615 187 S HA 0.297 4.767 4.470 0.001 0.000 0.269 187 S C -2.540 172.159 174.600 0.165 0.000 1.161 187 S CA -1.134 57.114 58.200 0.079 0.000 0.817 187 S CB 1.688 64.873 63.200 -0.025 0.000 1.131 187 S HN -0.199 nan 8.310 nan 0.000 0.467 188 P HA -0.001 nan 4.420 nan 0.000 0.216 188 P C 1.629 178.811 177.300 -0.198 0.000 1.150 188 P CA 2.169 65.145 63.100 -0.206 0.000 0.837 188 P CB -0.208 31.260 31.700 -0.387 0.000 0.786 189 A N 0.285 122.983 122.820 -0.204 0.000 1.851 189 A HA -0.241 4.079 4.320 0.001 0.000 0.216 189 A C 2.406 179.908 177.584 -0.137 0.000 1.195 189 A CA 2.849 54.741 52.037 -0.240 0.000 0.622 189 A CB -1.730 17.241 19.000 -0.048 0.000 0.831 189 A HN 0.336 nan 8.150 nan 0.000 0.444 190 S N -1.092 114.557 115.700 -0.086 0.000 2.399 190 S HA -0.189 4.282 4.470 0.001 0.000 0.231 190 S C 1.809 176.533 174.600 0.207 0.000 1.022 190 S CA 1.522 59.682 58.200 -0.067 0.000 0.983 190 S CB -0.762 62.165 63.200 -0.456 0.000 0.803 190 S HN 0.571 nan 8.310 nan 0.000 0.480 191 F N 2.619 122.623 119.950 0.090 0.000 2.084 191 F HA 0.102 4.630 4.527 0.001 0.000 0.296 191 F C 1.979 177.859 175.800 0.133 0.000 1.111 191 F CA 1.181 59.293 58.000 0.185 0.000 1.224 191 F CB -0.478 38.607 39.000 0.141 0.000 0.991 191 F HN 0.111 nan 8.300 nan 0.000 0.471 192 L N 0.326 121.425 121.223 -0.207 0.000 2.083 192 L HA -0.251 4.090 4.340 0.001 0.000 0.209 192 L C 2.244 178.927 176.870 -0.312 0.000 1.083 192 L CA 1.704 56.245 54.840 -0.497 0.000 0.752 192 L CB -0.982 40.290 42.059 -1.311 0.000 0.899 192 L HN 0.279 nan 8.230 nan 0.000 0.433 193 N N 0.338 118.944 118.700 -0.156 0.000 2.120 193 N HA -0.269 4.471 4.740 0.001 0.000 0.188 193 N C 1.761 177.268 175.510 -0.005 0.000 1.024 193 N CA 1.399 54.469 53.050 0.033 0.000 0.852 193 N CB -0.231 38.360 38.487 0.172 0.000 1.003 193 N HN 0.242 nan 8.380 nan 0.000 0.424 194 F N 0.347 120.182 119.950 -0.193 0.000 2.146 194 F HA -0.043 4.484 4.527 0.001 0.000 0.298 194 F C 1.971 177.648 175.800 -0.204 0.000 1.096 194 F CA 0.809 58.602 58.000 -0.346 0.000 1.275 194 F CB -0.557 38.331 39.000 -0.187 0.000 1.008 194 F HN 0.149 nan 8.300 nan 0.000 0.480 195 L N -0.113 121.015 121.223 -0.158 0.000 2.012 195 L HA -0.192 4.149 4.340 0.001 0.000 0.210 195 L C 2.081 178.841 176.870 -0.184 0.000 1.073 195 L CA 1.967 56.679 54.840 -0.213 0.000 0.748 195 L CB -1.287 40.566 42.059 -0.344 0.000 0.891 195 L HN 0.201 nan 8.230 nan 0.000 0.431 196 F N -0.701 119.071 119.950 -0.298 0.000 2.293 196 F HA -0.139 4.389 4.527 0.001 0.000 0.300 196 F C 2.374 178.029 175.800 -0.242 0.000 1.086 196 F CA 0.517 58.378 58.000 -0.232 0.000 1.375 196 F CB -0.222 38.681 39.000 -0.162 0.000 1.045 196 F HN 0.006 nan 8.300 nan 0.000 0.516 197 K N 0.454 120.770 120.400 -0.141 0.000 2.026 197 K HA -0.122 4.199 4.320 0.001 0.000 0.208 197 K C 2.149 178.540 176.600 -0.348 0.000 1.048 197 K CA 1.114 57.295 56.287 -0.176 0.000 0.929 197 K CB -0.795 31.560 32.500 -0.242 0.000 0.713 197 K HN 0.122 nan 8.250 nan 0.000 0.439 198 V N 1.452 120.922 119.914 -0.740 0.000 2.287 198 V HA -0.251 3.870 4.120 0.001 0.000 0.248 198 V C 2.504 178.285 176.094 -0.522 0.000 1.053 198 V CA 1.690 63.338 62.300 -1.088 0.000 1.027 198 V CB -0.445 30.811 31.823 -0.946 0.000 0.646 198 V HN 0.317 nan 8.190 nan 0.000 0.447 199 R N -0.025 120.248 120.500 -0.379 0.000 2.083 199 R HA -0.179 4.162 4.340 0.001 0.000 0.237 199 R C 2.227 178.416 176.300 -0.185 0.000 1.137 199 R CA 1.800 57.723 56.100 -0.294 0.000 0.951 199 R CB -0.329 29.704 30.300 -0.444 0.000 0.851 199 R HN 0.634 nan 8.270 nan 0.000 0.434 200 E N 0.325 120.441 120.200 -0.140 0.000 2.347 200 E HA -0.095 4.256 4.350 0.001 0.000 0.196 200 E C 1.796 178.398 176.600 0.003 0.000 1.008 200 E CA 1.108 57.482 56.400 -0.044 0.000 0.852 200 E CB 0.086 29.788 29.700 0.003 0.000 0.783 200 E HN 0.339 nan 8.360 nan 0.000 0.505 201 S N -0.352 115.352 115.700 0.006 0.000 2.515 201 S HA 0.029 4.500 4.470 0.001 0.000 0.231 201 S C 1.780 176.431 174.600 0.085 0.000 0.987 201 S CA 0.575 58.836 58.200 0.102 0.000 0.936 201 S CB 0.037 63.403 63.200 0.277 0.000 0.766 201 S HN 0.374 nan 8.310 nan 0.000 0.528 202 G N 0.521 109.345 108.800 0.039 0.000 2.179 202 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 202 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 202 G C 0.952 175.939 174.900 0.145 0.000 0.977 202 G CA 0.488 45.635 45.100 0.079 0.000 0.641 202 G HN 0.609 nan 8.290 nan 0.000 0.533 203 S N -0.197 115.547 115.700 0.074 0.000 2.442 203 S HA 0.068 4.538 4.470 0.001 0.000 0.236 203 S C 2.000 176.635 174.600 0.058 0.000 1.007 203 S CA 1.206 59.442 58.200 0.060 0.000 0.965 203 S CB -0.124 63.097 63.200 0.035 0.000 0.773 203 S HN 0.539 nan 8.310 nan 0.000 0.504 204 L N 0.992 122.214 121.223 -0.001 0.000 2.592 204 L HA 0.209 4.550 4.340 0.001 0.000 0.227 204 L C 1.050 177.889 176.870 -0.052 0.000 1.127 204 L CA -0.229 54.582 54.840 -0.050 0.000 0.884 204 L CB -0.221 41.781 42.059 -0.096 0.000 1.065 204 L HN 0.136 nan 8.230 nan 0.000 0.457 205 S N 1.657 117.359 115.700 0.003 0.000 2.560 205 S HA 0.084 4.555 4.470 0.001 0.000 0.284 205 S C -0.983 173.551 174.600 -0.109 0.000 1.327 205 S CA -1.048 57.108 58.200 -0.073 0.000 1.055 205 S CB 0.735 63.854 63.200 -0.134 0.000 0.868 205 S HN 0.082 nan 8.310 nan 0.000 0.506 206 P HA -0.009 nan 4.420 nan 0.000 0.234 206 P C 0.567 177.783 177.300 -0.139 0.000 1.167 206 P CA 0.550 63.578 63.100 -0.120 0.000 0.763 206 P CB 0.174 31.811 31.700 -0.105 0.000 0.835 207 E N -0.498 119.567 120.200 -0.225 0.000 2.427 207 E HA -0.050 4.301 4.350 0.001 0.000 0.196 207 E C 0.425 176.851 176.600 -0.290 0.000 1.028 207 E CA 0.583 56.815 56.400 -0.280 0.000 0.864 207 E CB -0.365 29.113 29.700 -0.371 0.000 0.813 207 E HN 0.596 nan 8.360 nan 0.000 0.514 208 H N -1.305 117.724 119.070 -0.069 0.000 2.676 208 H HA 0.503 5.059 4.556 0.001 0.000 0.352 208 H C 0.706 175.982 175.328 -0.087 0.000 1.193 208 H CA -0.588 55.415 56.048 -0.075 0.000 1.243 208 H CB 1.184 30.909 29.762 -0.062 0.000 1.751 208 H HN 0.012 nan 8.280 nan 0.000 0.567 209 G N 0.587 109.421 108.800 0.056 0.000 2.684 209 G HA2 0.159 4.120 3.960 0.001 0.000 0.255 209 G HA3 0.159 4.120 3.960 0.001 0.000 0.255 209 G C -2.276 172.603 174.900 -0.035 0.000 1.219 209 G CA -1.004 44.080 45.100 -0.027 0.000 0.901 209 G HN 0.412 nan 8.290 nan 0.000 0.548 210 P HA 0.120 nan 4.420 nan 0.000 0.271 210 P C 0.208 177.475 177.300 -0.054 0.000 1.216 210 P CA -0.217 62.830 63.100 -0.089 0.000 0.776 210 P CB 1.396 33.035 31.700 -0.101 0.000 0.881 211 V N 4.224 124.117 119.914 -0.034 0.000 2.740 211 V HA 0.005 4.126 4.120 0.001 0.000 0.303 211 V C -0.030 176.093 176.094 0.049 0.000 1.054 211 V CA 0.064 62.379 62.300 0.025 0.000 1.106 211 V CB 0.837 32.705 31.823 0.075 0.000 0.957 211 V HN 0.232 nan 8.190 nan 0.000 0.486 212 V N 7.120 127.049 119.914 0.025 0.000 2.407 212 V HA 0.415 4.536 4.120 0.001 0.000 0.278 212 V C -0.102 176.025 176.094 0.055 0.000 1.037 212 V CA -0.260 62.043 62.300 0.005 0.000 0.900 212 V CB 1.509 33.267 31.823 -0.108 0.000 0.983 212 V HN 0.683 nan 8.190 nan 0.000 0.459 213 V N 5.517 125.464 119.914 0.055 0.000 2.531 213 V HA 0.597 4.718 4.120 0.001 0.000 0.301 213 V C -0.665 175.435 176.094 0.010 0.000 1.034 213 V CA -0.617 61.671 62.300 -0.021 0.000 0.865 213 V CB 1.692 33.504 31.823 -0.018 0.000 0.995 213 V HN 1.163 nan 8.190 nan 0.000 0.424 214 H N 2.653 121.664 119.070 -0.098 0.000 2.930 214 H HA 0.826 5.383 4.556 0.002 0.000 0.371 214 H C -0.223 175.014 175.328 -0.151 0.000 1.169 214 H CA -0.344 55.642 56.048 -0.103 0.000 1.157 214 H CB 1.476 31.195 29.762 -0.072 0.000 1.789 214 H HN 0.717 nan 8.280 nan 0.000 0.547 215 C N 0.667 119.963 119.300 -0.006 0.000 3.911 215 C HA 0.618 5.079 4.460 0.001 0.000 0.140 215 C C 1.967 177.045 174.990 0.147 0.000 2.815 215 C CA 0.262 59.243 59.018 -0.062 0.000 1.876 215 C CB 0.837 28.414 27.740 -0.272 0.000 3.563 215 C HN 0.814 nan 8.230 nan 0.000 0.435 216 S N 0.313 116.033 115.700 0.032 0.000 2.355 216 S HA 0.196 4.667 4.470 0.001 0.000 0.216 216 S C 1.902 176.623 174.600 0.202 0.000 1.037 216 S CA 1.323 59.596 58.200 0.121 0.000 0.955 216 S CB -0.717 62.564 63.200 0.136 0.000 0.877 216 S HN 0.997 nan 8.310 nan 0.000 0.488 217 A N -0.367 122.535 122.820 0.136 0.000 2.081 217 A HA 0.500 4.821 4.320 0.001 0.000 0.214 217 A C 1.571 179.180 177.584 0.041 0.000 1.158 217 A CA 0.960 53.093 52.037 0.161 0.000 0.724 217 A CB -0.795 18.143 19.000 -0.103 0.000 0.826 217 A HN 1.384 nan 8.150 nan 0.000 0.463 218 G N -0.308 108.478 108.800 -0.023 0.000 2.160 218 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 218 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 218 G C 0.607 175.468 174.900 -0.065 0.000 1.022 218 G CA 0.809 45.887 45.100 -0.035 0.000 0.741 218 G HN 1.363 nan 8.290 nan 0.000 0.508 219 I N -5.109 115.399 120.570 -0.103 0.000 4.738 219 I HA 0.424 4.595 4.170 0.001 0.000 0.315 219 I C 1.856 177.908 176.117 -0.108 0.000 1.214 219 I CA 0.808 62.058 61.300 -0.083 0.000 1.337 219 I CB -0.407 37.559 38.000 -0.057 0.000 1.433 219 I HN 0.078 nan 8.210 nan 0.000 0.472 220 G N 1.968 110.653 108.800 -0.192 0.000 2.605 220 G HA2 -0.042 3.918 3.960 0.001 0.000 0.215 220 G HA3 -0.042 3.918 3.960 0.001 0.000 0.215 220 G C 1.603 176.336 174.900 -0.279 0.000 1.279 220 G CA 0.744 45.708 45.100 -0.228 0.000 0.831 220 G HN 0.205 nan 8.290 nan 0.000 0.560 221 R N 0.222 120.420 120.500 -0.502 0.000 2.073 221 R HA -0.016 4.324 4.340 0.001 0.000 0.234 221 R C 3.086 179.062 176.300 -0.539 0.000 1.134 221 R CA 1.465 57.048 56.100 -0.861 0.000 0.952 221 R CB -0.485 28.930 30.300 -1.475 0.000 0.850 221 R HN 0.306 nan 8.270 nan 0.000 0.433 222 S N 0.078 115.552 115.700 -0.376 0.000 2.374 222 S HA -0.154 4.316 4.470 0.001 0.000 0.227 222 S C 2.029 176.605 174.600 -0.041 0.000 1.037 222 S CA 1.433 59.526 58.200 -0.180 0.000 1.024 222 S CB -0.566 62.547 63.200 -0.145 0.000 0.861 222 S HN 0.643 nan 8.310 nan 0.000 0.456 223 G N 1.243 110.003 108.800 -0.066 0.000 2.418 223 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 223 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 223 G C 1.468 176.390 174.900 0.037 0.000 1.158 223 G CA 1.526 46.620 45.100 -0.010 0.000 0.771 223 G HN 0.508 nan 8.290 nan 0.000 0.545 224 T N 0.726 115.313 114.554 0.056 0.000 2.708 224 T HA -0.125 4.225 4.350 0.001 0.000 0.266 224 T C 1.936 176.768 174.700 0.221 0.000 1.037 224 T CA 1.140 63.320 62.100 0.132 0.000 1.146 224 T CB -0.342 68.660 68.868 0.224 0.000 0.865 224 T HN 0.251 nan 8.240 nan 0.000 0.435 225 F N 1.398 121.473 119.950 0.208 0.000 2.065 225 F HA -0.226 4.302 4.527 0.002 0.000 0.298 225 F C 2.501 178.401 175.800 0.166 0.000 1.112 225 F CA 1.187 59.422 58.000 0.392 0.000 1.212 225 F CB -0.629 38.551 39.000 0.301 0.000 0.975 225 F HN 0.159 nan 8.300 nan 0.000 0.476 226 C N 0.047 119.393 119.300 0.077 0.000 2.446 226 C HA -0.123 4.338 4.460 0.001 0.000 0.277 226 C C 2.638 177.475 174.990 -0.254 0.000 1.275 226 C CA 0.851 59.663 59.018 -0.344 0.000 1.727 226 C CB -1.421 26.000 27.740 -0.532 0.000 2.010 226 C HN 0.663 nan 8.230 nan 0.000 0.486 227 L N 1.971 123.139 121.223 -0.092 0.000 2.046 227 L HA -0.050 4.291 4.340 0.001 0.000 0.208 227 L C 2.567 179.414 176.870 -0.038 0.000 1.077 227 L CA 2.405 57.222 54.840 -0.037 0.000 0.747 227 L CB -0.885 41.183 42.059 0.015 0.000 0.896 227 L HN 0.259 nan 8.230 nan 0.000 0.432 228 A N -0.733 122.066 122.820 -0.034 0.000 1.877 228 A HA -0.288 4.033 4.320 0.001 0.000 0.216 228 A C 2.091 179.667 177.584 -0.013 0.000 1.186 228 A CA 1.952 53.980 52.037 -0.015 0.000 0.620 228 A CB -1.096 17.934 19.000 0.050 0.000 0.822 228 A HN 0.600 nan 8.150 nan 0.000 0.443 229 D N -1.158 119.190 120.400 -0.086 0.000 2.097 229 D HA -0.114 4.526 4.640 0.001 0.000 0.195 229 D C 1.965 178.279 176.300 0.024 0.000 0.989 229 D CA 2.032 55.982 54.000 -0.084 0.000 0.827 229 D CB -0.188 40.523 40.800 -0.149 0.000 0.966 229 D HN 0.348 nan 8.370 nan 0.000 0.456 230 T N -0.922 113.672 114.554 0.067 0.000 2.708 230 T HA -0.170 4.181 4.350 0.001 0.000 0.266 230 T C 2.216 176.946 174.700 0.051 0.000 1.037 230 T CA 1.253 63.419 62.100 0.111 0.000 1.146 230 T CB -0.703 68.244 68.868 0.131 0.000 0.865 230 T HN 0.298 nan 8.240 nan 0.000 0.435 231 C N 0.884 120.197 119.300 0.021 0.000 2.425 231 C HA 0.050 4.511 4.460 0.001 0.000 0.277 231 C C 2.695 177.694 174.990 0.016 0.000 1.280 231 C CA 0.412 59.433 59.018 0.005 0.000 1.744 231 C CB -1.380 26.340 27.740 -0.033 0.000 1.989 231 C HN 0.515 nan 8.230 nan 0.000 0.491 232 L N -0.110 121.129 121.223 0.026 0.000 2.109 232 L HA -0.110 4.231 4.340 0.001 0.000 0.207 232 L C 2.481 179.379 176.870 0.047 0.000 1.086 232 L CA 0.839 55.712 54.840 0.055 0.000 0.760 232 L CB -0.571 41.538 42.059 0.082 0.000 0.910 232 L HN 0.308 nan 8.230 nan 0.000 0.437 233 L N -0.724 120.515 121.223 0.027 0.000 2.093 233 L HA -0.179 4.162 4.340 0.001 0.000 0.208 233 L C 2.239 179.120 176.870 0.019 0.000 1.085 233 L CA 1.614 56.464 54.840 0.016 0.000 0.755 233 L CB -0.421 41.643 42.059 0.008 0.000 0.904 233 L HN 0.052 nan 8.230 nan 0.000 0.435 234 L N -0.725 120.513 121.223 0.025 0.000 2.017 234 L HA -0.214 4.126 4.340 0.001 0.000 0.208 234 L C 2.598 179.480 176.870 0.020 0.000 1.073 234 L CA 2.347 57.200 54.840 0.023 0.000 0.745 234 L CB -0.922 41.152 42.059 0.026 0.000 0.894 234 L HN 0.458 nan 8.230 nan 0.000 0.432 235 M N -1.110 118.505 119.600 0.024 0.000 2.108 235 M HA -0.248 4.232 4.480 0.001 0.000 0.261 235 M C 1.886 178.201 176.300 0.026 0.000 1.066 235 M CA 2.119 57.435 55.300 0.026 0.000 1.107 235 M CB -0.237 32.384 32.600 0.035 0.000 1.356 235 M HN 0.213 nan 8.290 nan 0.000 0.406 236 D N 0.306 120.726 120.400 0.033 0.000 2.117 236 D HA -0.196 4.445 4.640 0.001 0.000 0.198 236 D C 1.908 178.214 176.300 0.009 0.000 0.982 236 D CA 1.393 55.409 54.000 0.027 0.000 0.828 236 D CB -0.123 40.700 40.800 0.038 0.000 0.967 236 D HN 0.386 nan 8.370 nan 0.000 0.464 237 K N -0.201 120.204 120.400 0.007 0.000 2.147 237 K HA -0.053 4.268 4.320 0.001 0.000 0.205 237 K C 1.825 178.426 176.600 0.001 0.000 1.049 237 K CA 0.949 57.237 56.287 0.001 0.000 0.936 237 K CB 0.144 32.644 32.500 0.000 0.000 0.722 237 K HN 0.000 nan 8.250 nan 0.000 0.446 238 R N -0.141 120.362 120.500 0.005 0.000 2.334 238 R HA 0.125 4.465 4.340 0.001 0.000 0.212 238 R C -0.296 176.005 176.300 0.003 0.000 0.897 238 R CA -0.151 55.952 56.100 0.004 0.000 1.056 238 R CB 0.618 30.923 30.300 0.008 0.000 1.046 238 R HN -0.042 nan 8.270 nan 0.000 0.513 239 K N 1.961 122.362 120.400 0.002 0.000 3.177 239 K HA -0.209 4.112 4.320 0.001 0.000 0.266 239 K C -0.986 175.615 176.600 0.002 0.000 0.937 239 K CA 1.126 57.412 56.287 -0.001 0.000 0.702 239 K CB -1.350 31.143 32.500 -0.011 0.000 1.365 239 K HN 0.358 nan 8.250 nan 0.000 0.466 240 D N -1.495 118.911 120.400 0.009 0.000 2.351 240 D HA 0.276 4.917 4.640 0.001 0.000 0.235 240 D C -2.161 174.148 176.300 0.015 0.000 1.331 240 D CA -1.538 52.468 54.000 0.011 0.000 0.959 240 D CB 1.296 42.102 40.800 0.009 0.000 1.432 240 D HN -0.205 nan 8.370 nan 0.000 0.544 241 P HA -0.086 nan 4.420 nan 0.000 0.219 241 P C 1.055 178.365 177.300 0.017 0.000 1.146 241 P CA 0.782 63.894 63.100 0.019 0.000 0.808 241 P CB 0.371 32.085 31.700 0.024 0.000 0.779 242 S N -0.628 115.083 115.700 0.019 0.000 2.423 242 S HA -0.093 4.378 4.470 0.001 0.000 0.231 242 S C 1.749 176.362 174.600 0.021 0.000 1.014 242 S CA 1.370 59.583 58.200 0.023 0.000 0.965 242 S CB -0.865 62.348 63.200 0.023 0.000 0.785 242 S HN 0.308 nan 8.310 nan 0.000 0.495 243 S N 0.772 116.483 115.700 0.018 0.000 2.701 243 S HA 0.169 4.640 4.470 0.001 0.000 0.220 243 S C 0.231 174.841 174.600 0.017 0.000 0.954 243 S CA -0.385 57.825 58.200 0.018 0.000 0.936 243 S CB -0.332 62.877 63.200 0.016 0.000 0.777 243 S HN 0.110 nan 8.310 nan 0.000 0.518 244 V N 2.355 122.277 119.914 0.013 0.000 2.357 244 V HA 0.388 4.509 4.120 0.001 0.000 0.284 244 V C -0.579 175.515 176.094 -0.000 0.000 1.018 244 V CA -0.791 61.512 62.300 0.005 0.000 0.841 244 V CB 1.452 33.271 31.823 -0.007 0.000 0.991 244 V HN 0.293 nan 8.190 nan 0.000 0.437 245 D N 4.582 124.989 120.400 0.011 0.000 2.467 245 D HA 0.360 5.001 4.640 0.001 0.000 0.220 245 D C 1.119 177.424 176.300 0.009 0.000 1.103 245 D CA -0.214 53.798 54.000 0.020 0.000 0.886 245 D CB 1.039 41.864 40.800 0.041 0.000 1.025 245 D HN 0.433 nan 8.370 nan 0.000 0.514 246 I N 2.705 123.245 120.570 -0.050 0.000 2.118 246 I HA -0.347 3.824 4.170 0.001 0.000 0.241 246 I C 2.265 178.406 176.117 0.040 0.000 1.070 246 I CA 1.160 62.412 61.300 -0.080 0.000 1.327 246 I CB -0.080 37.714 38.000 -0.344 0.000 1.034 246 I HN 0.302 nan 8.210 nan 0.000 0.405 247 K N 0.740 121.206 120.400 0.110 0.000 2.063 247 K HA -0.248 4.073 4.320 0.001 0.000 0.208 247 K C 2.184 178.855 176.600 0.118 0.000 1.048 247 K CA 1.546 57.929 56.287 0.159 0.000 0.928 247 K CB -0.230 32.382 32.500 0.186 0.000 0.713 247 K HN 0.247 nan 8.250 nan 0.000 0.442 248 K N 1.155 121.610 120.400 0.092 0.000 2.057 248 K HA -0.120 4.200 4.320 0.001 0.000 0.207 248 K C 1.939 178.594 176.600 0.092 0.000 1.049 248 K CA 1.035 57.372 56.287 0.083 0.000 0.931 248 K CB 0.076 32.616 32.500 0.067 0.000 0.714 248 K HN -0.089 nan 8.250 nan 0.000 0.440 249 V N 1.528 121.492 119.914 0.083 0.000 2.343 249 V HA -0.234 3.887 4.120 0.001 0.000 0.247 249 V C 2.257 178.421 176.094 0.115 0.000 1.051 249 V CA 1.479 63.834 62.300 0.091 0.000 1.036 249 V CB -0.480 31.379 31.823 0.061 0.000 0.654 249 V HN 0.373 nan 8.190 nan 0.000 0.451 250 L N -0.305 120.987 121.223 0.114 0.000 2.046 250 L HA -0.129 4.212 4.340 0.001 0.000 0.208 250 L C 2.146 179.108 176.870 0.153 0.000 1.077 250 L CA 1.859 56.780 54.840 0.136 0.000 0.747 250 L CB -0.628 41.525 42.059 0.156 0.000 0.896 250 L HN 0.208 nan 8.230 nan 0.000 0.432 251 L N -0.706 120.601 121.223 0.139 0.000 2.141 251 L HA -0.166 4.175 4.340 0.001 0.000 0.209 251 L C 2.514 179.474 176.870 0.150 0.000 1.094 251 L CA 1.209 56.128 54.840 0.132 0.000 0.763 251 L CB -0.436 41.685 42.059 0.103 0.000 0.908 251 L HN 0.327 nan 8.230 nan 0.000 0.437 252 E N 0.459 120.758 120.200 0.165 0.000 2.077 252 E HA -0.241 4.110 4.350 0.001 0.000 0.193 252 E C 2.222 179.029 176.600 0.345 0.000 0.989 252 E CA 1.589 58.121 56.400 0.219 0.000 0.800 252 E CB -0.115 29.711 29.700 0.210 0.000 0.746 252 E HN 0.331 nan 8.360 nan 0.000 0.452 253 M N -0.248 119.543 119.600 0.318 0.000 2.108 253 M HA -0.119 4.361 4.480 0.001 0.000 0.261 253 M C 2.222 178.763 176.300 0.401 0.000 1.066 253 M CA 1.492 57.022 55.300 0.382 0.000 1.107 253 M CB -0.302 32.428 32.600 0.216 0.000 1.356 253 M HN -0.002 nan 8.290 nan 0.000 0.406 254 R N 0.537 121.210 120.500 0.288 0.000 2.377 254 R HA -0.067 4.273 4.340 0.001 0.000 0.207 254 R C 1.643 178.161 176.300 0.365 0.000 1.075 254 R CA 0.661 56.935 56.100 0.291 0.000 1.035 254 R CB -0.155 30.275 30.300 0.216 0.000 0.857 254 R HN 0.447 nan 8.270 nan 0.000 0.475 255 K N -0.736 119.823 120.400 0.264 0.000 2.365 255 K HA -0.014 4.306 4.320 0.001 0.000 0.197 255 K C 0.856 177.502 176.600 0.078 0.000 1.042 255 K CA 0.849 57.210 56.287 0.122 0.000 0.987 255 K CB 0.263 32.618 32.500 -0.242 0.000 0.779 255 K HN 0.119 nan 8.250 nan 0.000 0.484 256 F N 0.111 120.332 119.950 0.452 0.000 2.717 256 F HA 0.232 4.759 4.527 0.001 0.000 0.295 256 F C 0.660 176.607 175.800 0.244 0.000 1.117 256 F CA -0.230 57.971 58.000 0.334 0.000 1.361 256 F CB 0.636 39.746 39.000 0.184 0.000 1.112 256 F HN -0.224 nan 8.300 nan 0.000 0.594 257 R N 0.986 121.690 120.500 0.340 0.000 2.579 257 R HA 0.364 4.705 4.340 0.001 0.000 0.260 257 R C -0.967 175.299 176.300 -0.056 0.000 1.103 257 R CA -0.712 55.321 56.100 -0.113 0.000 0.942 257 R CB 1.323 31.603 30.300 -0.034 0.000 1.251 257 R HN 0.111 nan 8.270 nan 0.000 0.450 258 M N 2.049 121.450 119.600 -0.331 0.000 2.245 258 M HA 0.399 4.879 4.480 0.001 0.000 0.344 258 M C 0.876 177.182 176.300 0.010 0.000 1.170 258 M CA 1.319 56.596 55.300 -0.037 0.000 1.135 258 M CB 0.832 33.386 32.600 -0.077 0.000 1.574 258 M HN 0.826 nan 8.290 nan 0.000 0.452 259 G N 2.481 111.326 108.800 0.075 0.000 2.143 259 G HA2 -0.200 3.761 3.960 0.001 0.000 0.249 259 G HA3 -0.200 3.761 3.960 0.001 0.000 0.249 259 G C -0.108 174.843 174.900 0.084 0.000 0.981 259 G CA -0.125 45.019 45.100 0.073 0.000 0.665 259 G HN 0.778 nan 8.290 nan 0.000 0.528 260 L N 0.977 122.254 121.223 0.091 0.000 2.615 260 L HA 0.355 4.695 4.340 0.001 0.000 0.271 260 L C 1.276 178.219 176.870 0.121 0.000 1.183 260 L CA 0.275 55.164 54.840 0.082 0.000 0.933 260 L CB -0.092 42.023 42.059 0.093 0.000 1.199 260 L HN 0.361 nan 8.230 nan 0.000 0.487 261 I N 2.916 123.532 120.570 0.076 0.000 8.043 261 I HA -0.238 3.933 4.170 0.001 0.000 0.126 261 I C 0.493 176.705 176.117 0.159 0.000 1.850 261 I CA 0.097 61.451 61.300 0.090 0.000 2.037 261 I CB -0.197 37.892 38.000 0.148 0.000 3.759 261 I HN 0.781 nan 8.210 nan 0.000 0.169 262 Q N 2.831 122.657 119.800 0.043 0.000 2.396 262 Q HA 0.153 4.494 4.340 0.001 0.000 0.220 262 Q C 0.808 176.833 176.000 0.042 0.000 0.900 262 Q CA 1.706 57.586 55.803 0.128 0.000 0.925 262 Q CB 0.867 29.642 28.738 0.062 0.000 1.065 262 Q HN 0.862 nan 8.270 nan 0.000 0.535 263 T N -4.422 109.954 114.554 -0.297 0.000 2.916 263 T HA 0.679 5.030 4.350 0.001 0.000 0.292 263 T C 0.749 174.916 174.700 -0.889 0.000 1.055 263 T CA -0.152 61.674 62.100 -0.457 0.000 1.009 263 T CB 1.763 70.553 68.868 -0.129 0.000 1.118 263 T HN -0.055 nan 8.240 nan 0.000 0.497 264 A N 0.523 122.942 122.820 -0.667 0.000 2.015 264 A HA 0.035 4.355 4.320 0.001 0.000 0.219 264 A C 1.844 179.268 177.584 -0.266 0.000 1.163 264 A CA 1.802 53.621 52.037 -0.362 0.000 0.646 264 A CB -1.059 17.972 19.000 0.052 0.000 0.806 264 A HN 0.939 nan 8.150 nan 0.000 0.448 265 D N -0.835 119.423 120.400 -0.236 0.000 2.194 265 D HA -0.081 4.560 4.640 0.001 0.000 0.204 265 D C 2.149 178.345 176.300 -0.173 0.000 0.964 265 D CA 1.012 54.879 54.000 -0.222 0.000 0.846 265 D CB -0.080 40.642 40.800 -0.131 0.000 0.962 265 D HN 0.556 nan 8.370 nan 0.000 0.490 266 Q N -0.490 119.220 119.800 -0.150 0.000 2.119 266 Q HA -0.100 4.241 4.340 0.001 0.000 0.201 266 Q C 2.054 178.041 176.000 -0.022 0.000 0.972 266 Q CA 0.658 56.428 55.803 -0.056 0.000 0.847 266 Q CB -0.032 28.675 28.738 -0.051 0.000 0.903 266 Q HN 0.290 nan 8.270 nan 0.000 0.433 267 L N 1.059 122.228 121.223 -0.089 0.000 2.027 267 L HA -0.175 4.165 4.340 0.001 0.000 0.206 267 L C 2.424 179.273 176.870 -0.035 0.000 1.074 267 L CA 1.788 56.661 54.840 0.056 0.000 0.745 267 L CB -0.424 41.742 42.059 0.178 0.000 0.898 267 L HN 0.032 nan 8.230 nan 0.000 0.433 268 R N -1.387 118.807 120.500 -0.510 0.000 2.091 268 R HA -0.261 4.079 4.340 0.001 0.000 0.238 268 R C 2.372 178.503 176.300 -0.281 0.000 1.136 268 R CA 2.085 57.581 56.100 -1.006 0.000 0.959 268 R CB -0.672 28.743 30.300 -1.474 0.000 0.856 268 R HN 0.441 nan 8.270 nan 0.000 0.437 269 F N 1.229 121.003 119.950 -0.294 0.000 2.171 269 F HA -0.164 4.364 4.527 0.001 0.000 0.300 269 F C 2.183 177.847 175.800 -0.226 0.000 1.090 269 F CA 1.809 59.658 58.000 -0.250 0.000 1.293 269 F CB -0.196 38.632 39.000 -0.286 0.000 1.013 269 F HN 0.001 nan 8.300 nan 0.000 0.486 270 S N -0.383 115.313 115.700 -0.007 0.000 2.370 270 S HA -0.252 4.219 4.470 0.001 0.000 0.226 270 S C 1.780 176.309 174.600 -0.118 0.000 1.033 270 S CA 1.681 59.839 58.200 -0.071 0.000 1.011 270 S CB -0.851 62.380 63.200 0.050 0.000 0.852 270 S HN 0.518 nan 8.310 nan 0.000 0.457 271 Y N 1.075 121.285 120.300 -0.150 0.000 2.070 271 Y HA -0.176 4.375 4.550 0.001 0.000 0.280 271 Y C 2.364 178.048 175.900 -0.361 0.000 1.148 271 Y CA 0.895 58.924 58.100 -0.118 0.000 1.125 271 Y CB -0.491 38.051 38.460 0.137 0.000 0.975 271 Y HN 0.130 nan 8.280 nan 0.000 0.492 272 L N -0.051 120.949 121.223 -0.372 0.000 1.978 272 L HA -0.334 4.006 4.340 0.001 0.000 0.218 272 L C 2.572 179.115 176.870 -0.544 0.000 1.075 272 L CA 2.145 56.634 54.840 -0.585 0.000 0.767 272 L CB -1.654 39.973 42.059 -0.720 0.000 0.890 272 L HN 0.282 nan 8.230 nan 0.000 0.434 273 A N -1.351 121.051 122.820 -0.698 0.000 1.883 273 A HA -0.181 4.140 4.320 0.001 0.000 0.217 273 A C 2.370 179.805 177.584 -0.249 0.000 1.186 273 A CA 2.159 53.895 52.037 -0.502 0.000 0.624 273 A CB -0.982 17.697 19.000 -0.534 0.000 0.822 273 A HN 0.266 nan 8.150 nan 0.000 0.444 274 V N 0.195 119.986 119.914 -0.206 0.000 2.295 274 V HA -0.266 3.855 4.120 0.001 0.000 0.246 274 V C 2.429 178.477 176.094 -0.077 0.000 1.049 274 V CA 2.021 64.257 62.300 -0.107 0.000 1.024 274 V CB -0.733 31.010 31.823 -0.132 0.000 0.648 274 V HN 0.572 nan 8.190 nan 0.000 0.447 275 I N 0.086 120.582 120.570 -0.124 0.000 2.226 275 I HA -0.237 3.934 4.170 0.001 0.000 0.245 275 I C 2.631 178.728 176.117 -0.033 0.000 1.100 275 I CA 1.741 62.991 61.300 -0.082 0.000 1.374 275 I CB -0.307 37.607 38.000 -0.143 0.000 1.057 275 I HN 0.359 nan 8.210 nan 0.000 0.413 276 E N 1.466 121.623 120.200 -0.072 0.000 2.047 276 E HA -0.132 4.218 4.350 0.001 0.000 0.191 276 E C 2.189 178.910 176.600 0.201 0.000 0.987 276 E CA 1.641 58.059 56.400 0.031 0.000 0.799 276 E CB -0.642 29.000 29.700 -0.097 0.000 0.752 276 E HN 0.350 nan 8.360 nan 0.000 0.449 277 G N 0.361 109.214 108.800 0.088 0.000 2.450 277 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 277 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 277 G C 1.694 176.824 174.900 0.383 0.000 1.130 277 G CA 1.151 46.416 45.100 0.276 0.000 0.760 277 G HN 0.452 nan 8.290 nan 0.000 0.557 278 A N 0.957 123.906 122.820 0.215 0.000 1.948 278 A HA -0.094 4.227 4.320 0.001 0.000 0.220 278 A C 2.284 179.977 177.584 0.181 0.000 1.177 278 A CA 2.076 54.215 52.037 0.170 0.000 0.636 278 A CB -0.388 18.665 19.000 0.087 0.000 0.815 278 A HN 0.423 nan 8.150 nan 0.000 0.449 279 K N -1.533 118.989 120.400 0.203 0.000 2.020 279 K HA -0.205 4.116 4.320 0.001 0.000 0.212 279 K C 1.802 178.490 176.600 0.147 0.000 1.050 279 K CA 1.840 58.216 56.287 0.148 0.000 0.929 279 K CB -0.438 32.152 32.500 0.149 0.000 0.714 279 K HN 0.543 nan 8.250 nan 0.000 0.443 280 F N 2.050 122.070 119.950 0.117 0.000 2.075 280 F HA -0.219 4.309 4.527 0.001 0.000 0.297 280 F C 1.937 177.809 175.800 0.121 0.000 1.113 280 F CA 1.251 59.302 58.000 0.085 0.000 1.218 280 F CB -0.171 38.952 39.000 0.204 0.000 0.984 280 F HN -0.118 nan 8.300 nan 0.000 0.472 281 I N 0.554 121.245 120.570 0.203 0.000 2.185 281 I HA -0.309 3.862 4.170 0.001 0.000 0.246 281 I C 1.844 177.905 176.117 -0.093 0.000 1.088 281 I CA 1.446 62.771 61.300 0.043 0.000 1.347 281 I CB -1.310 36.784 38.000 0.157 0.000 1.041 281 I HN 0.288 nan 8.210 nan 0.000 0.415 282 M N -0.085 119.486 119.600 -0.049 0.000 2.608 282 M HA 0.233 4.714 4.480 0.001 0.000 0.224 282 M C 1.409 177.649 176.300 -0.099 0.000 1.204 282 M CA 0.419 55.683 55.300 -0.060 0.000 0.984 282 M CB -0.796 31.796 32.600 -0.014 0.000 1.691 282 M HN 0.457 nan 8.290 nan 0.000 0.469 283 G N 0.313 109.003 108.800 -0.184 0.000 2.201 283 G HA2 -0.187 3.774 3.960 0.001 0.000 0.212 283 G HA3 -0.187 3.774 3.960 0.001 0.000 0.212 283 G C 0.121 174.927 174.900 -0.155 0.000 0.994 283 G CA -0.062 44.934 45.100 -0.174 0.000 0.644 283 G HN 0.442 nan 8.290 nan 0.000 0.508 284 D N 1.462 121.782 120.400 -0.133 0.000 2.631 284 D HA 0.547 5.187 4.640 0.001 0.000 0.227 284 D C 1.536 177.787 176.300 -0.083 0.000 1.146 284 D CA 0.292 54.238 54.000 -0.090 0.000 1.009 284 D CB 0.103 40.870 40.800 -0.054 0.000 1.057 284 D HN 0.079 nan 8.370 nan 0.000 0.509 285 S N 0.257 115.904 115.700 -0.088 0.000 2.507 285 S HA -0.148 4.322 4.470 0.001 0.000 0.235 285 S C 1.948 176.548 174.600 -0.001 0.000 0.988 285 S CA 0.623 58.853 58.200 0.050 0.000 0.944 285 S CB 0.040 63.262 63.200 0.036 0.000 0.762 285 S HN 0.514 nan 8.310 nan 0.000 0.526 286 S N 1.757 117.410 115.700 -0.078 0.000 2.383 286 S HA -0.123 4.348 4.470 0.001 0.000 0.229 286 S C 2.058 176.507 174.600 -0.251 0.000 1.030 286 S CA 1.506 59.632 58.200 -0.125 0.000 1.002 286 S CB -0.453 62.688 63.200 -0.098 0.000 0.829 286 S HN 0.501 nan 8.310 nan 0.000 0.467 287 V N -0.113 119.575 119.914 -0.377 0.000 2.594 287 V HA -0.129 3.991 4.120 0.001 0.000 0.253 287 V C 2.446 177.743 176.094 -1.328 0.000 1.069 287 V CA 2.072 63.910 62.300 -0.769 0.000 1.082 287 V CB -1.345 29.974 31.823 -0.841 0.000 0.680 287 V HN 0.557 nan 8.190 nan 0.000 0.469 288 Q N 0.187 119.381 119.800 -1.011 0.000 2.135 288 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 288 Q C 2.043 177.803 176.000 -0.401 0.000 0.981 288 Q CA 2.159 57.458 55.803 -0.840 0.000 0.856 288 Q CB -0.127 28.340 28.738 -0.453 0.000 0.902 288 Q HN 0.734 nan 8.270 nan 0.000 0.425 289 D N -0.189 120.040 120.400 -0.285 0.000 2.183 289 D HA -0.131 4.510 4.640 0.001 0.000 0.203 289 D C 1.848 178.078 176.300 -0.118 0.000 0.969 289 D CA 0.879 54.799 54.000 -0.134 0.000 0.842 289 D CB 0.022 40.767 40.800 -0.092 0.000 0.957 289 D HN 0.385 nan 8.370 nan 0.000 0.484 290 Q N -0.184 119.488 119.800 -0.214 0.000 2.050 290 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 290 Q C 2.183 178.189 176.000 0.009 0.000 0.980 290 Q CA 1.018 56.746 55.803 -0.124 0.000 0.840 290 Q CB -0.078 28.551 28.738 -0.182 0.000 0.898 290 Q HN 0.394 nan 8.270 nan 0.000 0.424 291 W N 1.325 122.566 121.300 -0.099 0.000 2.374 291 W HA -0.097 4.563 4.660 0.001 0.000 0.288 291 W C 2.044 178.517 176.519 -0.077 0.000 1.218 291 W CA 0.698 57.973 57.345 -0.115 0.000 1.245 291 W CB -0.678 28.671 29.460 -0.186 0.000 1.126 291 W HN 0.210 nan 8.180 nan 0.000 0.545 292 K N 0.595 121.091 120.400 0.160 0.000 2.031 292 K HA -0.152 4.168 4.320 0.001 0.000 0.205 292 K C 1.782 178.442 176.600 0.099 0.000 1.049 292 K CA 1.285 57.652 56.287 0.133 0.000 0.939 292 K CB -0.145 32.413 32.500 0.097 0.000 0.717 292 K HN -0.216 nan 8.250 nan 0.000 0.438 293 E N 0.856 121.096 120.200 0.066 0.000 2.209 293 E HA -0.176 4.175 4.350 0.001 0.000 0.196 293 E C 1.796 178.430 176.600 0.057 0.000 0.993 293 E CA 0.816 57.257 56.400 0.067 0.000 0.819 293 E CB 0.043 29.771 29.700 0.046 0.000 0.745 293 E HN 0.360 nan 8.360 nan 0.000 0.477 294 L N 0.330 121.534 121.223 -0.032 0.000 2.554 294 L HA 0.000 4.341 4.340 0.001 0.000 0.225 294 L C 2.027 178.546 176.870 -0.584 0.000 1.104 294 L CA 0.446 55.148 54.840 -0.231 0.000 0.866 294 L CB 0.063 42.083 42.059 -0.066 0.000 1.047 294 L HN 0.019 nan 8.230 nan 0.000 0.468 295 S N -1.884 113.639 115.700 -0.295 0.000 2.446 295 S HA -0.125 4.345 4.470 0.001 0.000 0.225 295 S C 0.717 175.167 174.600 -0.250 0.000 1.016 295 S CA 0.734 58.755 58.200 -0.298 0.000 0.943 295 S CB -0.432 62.806 63.200 0.063 0.000 0.786 295 S HN 0.650 nan 8.310 nan 0.000 0.508 296 H N 1.242 120.353 119.070 0.069 0.000 2.903 296 H HA -0.139 4.418 4.556 0.001 0.000 0.285 296 H C 0.966 176.378 175.328 0.139 0.000 1.231 296 H CA 0.607 56.697 56.048 0.070 0.000 1.135 296 H CB -2.098 27.675 29.762 0.019 0.000 1.328 296 H HN 0.850 nan 8.280 nan 0.000 0.388 297 E N 0.240 120.630 120.200 0.317 0.000 2.333 297 E HA -0.165 4.185 4.350 0.001 0.000 0.198 297 E C 1.059 177.725 176.600 0.110 0.000 1.007 297 E CA 1.394 57.971 56.400 0.296 0.000 0.845 297 E CB 0.161 30.061 29.700 0.334 0.000 0.766 297 E HN 0.547 nan 8.360 nan 0.000 0.507 298 D N 1.195 121.661 120.400 0.110 0.000 2.162 298 D HA 0.019 4.660 4.640 0.001 0.000 0.203 298 D C 1.233 177.553 176.300 0.034 0.000 0.967 298 D CA 0.214 54.246 54.000 0.053 0.000 0.840 298 D CB -0.077 40.757 40.800 0.057 0.000 0.972 298 D HN 0.162 nan 8.370 nan 0.000 0.482 299 L N 0.000 121.253 121.223 0.050 0.000 2.949 299 L HA 0.000 4.341 4.340 0.001 0.000 0.249 299 L CA 0.000 54.857 54.840 0.028 0.000 0.813 299 L CB 0.000 42.080 42.059 0.035 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502