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 3i80_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 0.000 176.672 176.600 0.121 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.741 29.700 0.069 0.000 0.812 3 M N 0.520 120.200 119.600 0.133 0.000 2.132 3 M HA -0.103 4.373 4.480 -0.007 0.000 0.263 3 M C 1.719 178.201 176.300 0.304 0.000 1.065 3 M CA 1.703 57.143 55.300 0.234 0.000 1.122 3 M CB -0.131 32.554 32.600 0.142 0.000 1.365 3 M HN 0.503 nan 8.290 nan 0.000 0.411 4 E N 0.422 120.736 120.200 0.189 0.000 2.038 4 E HA -0.187 4.158 4.350 -0.007 0.000 0.195 4 E C 2.117 178.849 176.600 0.220 0.000 1.000 4 E CA 1.092 57.605 56.400 0.187 0.000 0.803 4 E CB 0.018 29.777 29.700 0.099 0.000 0.750 4 E HN 0.351 nan 8.360 nan 0.000 0.448 5 K N 0.622 121.111 120.400 0.148 0.000 2.032 5 K HA -0.212 4.103 4.320 -0.007 0.000 0.209 5 K C 2.167 178.826 176.600 0.098 0.000 1.048 5 K CA 1.154 57.505 56.287 0.107 0.000 0.927 5 K CB -0.241 32.303 32.500 0.072 0.000 0.712 5 K HN 0.214 nan 8.250 nan 0.000 0.441 6 E N 0.152 120.426 120.200 0.123 0.000 2.077 6 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 6 E C 1.988 178.592 176.600 0.007 0.000 0.989 6 E CA 0.830 57.272 56.400 0.070 0.000 0.800 6 E CB -0.169 29.617 29.700 0.144 0.000 0.746 6 E HN 0.222 nan 8.360 nan 0.000 0.452 7 F N 1.946 121.900 119.950 0.007 0.000 2.126 7 F HA -0.173 4.350 4.527 -0.006 0.000 0.299 7 F C 1.917 177.709 175.800 -0.014 0.000 1.096 7 F CA 1.871 59.858 58.000 -0.021 0.000 1.255 7 F CB 0.056 39.161 39.000 0.175 0.000 0.997 7 F HN 0.031 nan 8.300 nan 0.000 0.479 8 E N -0.611 119.660 120.200 0.119 0.000 2.216 8 E HA -0.191 4.155 4.350 -0.007 0.000 0.192 8 E C 2.093 178.623 176.600 -0.116 0.000 0.988 8 E CA 0.537 56.945 56.400 0.015 0.000 0.834 8 E CB -0.309 29.473 29.700 0.136 0.000 0.772 8 E HN 0.447 nan 8.360 nan 0.000 0.479 9 Q N 1.176 120.899 119.800 -0.128 0.000 2.046 9 Q HA -0.122 4.213 4.340 -0.007 0.000 0.200 9 Q C 2.141 177.968 176.000 -0.287 0.000 0.975 9 Q CA 1.151 56.856 55.803 -0.162 0.000 0.836 9 Q CB -0.059 28.605 28.738 -0.123 0.000 0.896 9 Q HN 0.358 nan 8.270 nan 0.000 0.428 10 I N 0.732 121.015 120.570 -0.478 0.000 2.286 10 I HA -0.241 3.925 4.170 -0.007 0.000 0.248 10 I C 1.863 177.551 176.117 -0.715 0.000 1.115 10 I CA 1.290 62.127 61.300 -0.771 0.000 1.392 10 I CB -0.259 36.870 38.000 -1.451 0.000 1.065 10 I HN 0.121 nan 8.210 nan 0.000 0.418 11 D N 1.106 121.176 120.400 -0.550 0.000 2.149 11 D HA -0.172 4.464 4.640 -0.007 0.000 0.201 11 D C 2.187 178.401 176.300 -0.143 0.000 0.972 11 D CA 1.097 54.948 54.000 -0.249 0.000 0.835 11 D CB 0.042 40.668 40.800 -0.291 0.000 0.966 11 D HN 0.353 nan 8.370 nan 0.000 0.476 12 K N -0.118 120.193 120.400 -0.148 0.000 2.148 12 K HA -0.052 4.263 4.320 -0.007 0.000 0.204 12 K C 1.752 178.301 176.600 -0.086 0.000 1.050 12 K CA 1.573 57.809 56.287 -0.086 0.000 0.942 12 K CB -0.133 32.325 32.500 -0.069 0.000 0.724 12 K HN 0.104 nan 8.250 nan 0.000 0.446 13 S N -0.304 115.319 115.700 -0.129 0.000 2.524 13 S HA 0.206 4.672 4.470 -0.007 0.000 0.216 13 S C 1.142 175.680 174.600 -0.103 0.000 0.987 13 S CA 0.005 58.138 58.200 -0.111 0.000 0.909 13 S CB 0.116 63.239 63.200 -0.129 0.000 0.781 13 S HN 0.592 nan 8.310 nan 0.000 0.521 14 G N 1.169 109.898 108.800 -0.119 0.000 2.353 14 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.294 14 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.294 14 G C 0.210 175.056 174.900 -0.090 0.000 1.077 14 G CA 0.220 45.285 45.100 -0.059 0.000 1.098 14 G HN 0.605 nan 8.290 nan 0.000 0.511 15 S N -1.371 114.185 115.700 -0.241 0.000 2.602 15 S HA 0.233 4.699 4.470 -0.007 0.000 0.240 15 S C 1.572 176.045 174.600 -0.211 0.000 0.992 15 S CA 0.103 58.171 58.200 -0.220 0.000 0.971 15 S CB -0.041 62.996 63.200 -0.272 0.000 0.855 15 S HN 0.612 nan 8.310 nan 0.000 0.481 16 W N 2.429 123.684 121.300 -0.076 0.000 2.335 16 W HA -0.154 4.503 4.660 -0.004 0.000 0.311 16 W C 2.617 179.159 176.519 0.037 0.000 1.213 16 W CA 1.091 58.405 57.345 -0.051 0.000 1.274 16 W CB -0.360 29.050 29.460 -0.083 0.000 1.148 16 W HN 0.377 nan 8.180 nan 0.000 0.498 17 A N 0.315 123.288 122.820 0.255 0.000 1.933 17 A HA -0.090 4.226 4.320 -0.007 0.000 0.218 17 A C 2.027 179.721 177.584 0.184 0.000 1.175 17 A CA 2.349 54.518 52.037 0.220 0.000 0.628 17 A CB -1.225 17.862 19.000 0.146 0.000 0.814 17 A HN 0.218 nan 8.150 nan 0.000 0.444 18 A N 0.004 122.880 122.820 0.093 0.000 1.872 18 A HA 0.016 4.332 4.320 -0.007 0.000 0.214 18 A C 2.034 179.643 177.584 0.041 0.000 1.187 18 A CA 1.354 53.415 52.037 0.039 0.000 0.614 18 A CB -0.487 18.504 19.000 -0.015 0.000 0.826 18 A HN 0.388 nan 8.150 nan 0.000 0.442 19 I N -1.231 119.358 120.570 0.031 0.000 2.151 19 I HA -0.279 3.887 4.170 -0.007 0.000 0.243 19 I C 2.480 178.690 176.117 0.154 0.000 1.080 19 I CA 2.059 63.386 61.300 0.045 0.000 1.339 19 I CB -1.351 36.631 38.000 -0.031 0.000 1.039 19 I HN 0.579 nan 8.210 nan 0.000 0.409 20 Y N 1.722 122.095 120.300 0.122 0.000 2.242 20 Y HA -0.271 4.274 4.550 -0.007 0.000 0.291 20 Y C 2.755 178.717 175.900 0.104 0.000 1.137 20 Y CA 1.879 60.064 58.100 0.142 0.000 1.181 20 Y CB -0.384 38.175 38.460 0.165 0.000 0.989 20 Y HN 0.132 nan 8.280 nan 0.000 0.527 21 Q N 0.600 120.404 119.800 0.006 0.000 2.124 21 Q HA -0.166 4.170 4.340 -0.007 0.000 0.202 21 Q C 1.732 177.690 176.000 -0.070 0.000 0.977 21 Q CA 2.060 57.815 55.803 -0.079 0.000 0.850 21 Q CB -0.409 28.340 28.738 0.018 0.000 0.901 21 Q HN 0.469 nan 8.270 nan 0.000 0.429 22 D N -0.423 119.960 120.400 -0.028 0.000 2.123 22 D HA -0.148 4.487 4.640 -0.007 0.000 0.196 22 D C 1.788 178.098 176.300 0.016 0.000 0.992 22 D CA 1.053 55.051 54.000 -0.003 0.000 0.833 22 D CB -0.120 40.677 40.800 -0.006 0.000 0.954 22 D HN 0.340 nan 8.370 nan 0.000 0.455 23 I N 0.607 121.158 120.570 -0.033 0.000 2.226 23 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 23 I C 2.571 178.632 176.117 -0.092 0.000 1.100 23 I CA 0.910 62.187 61.300 -0.038 0.000 1.374 23 I CB -0.076 37.919 38.000 -0.008 0.000 1.057 23 I HN -0.079 nan 8.210 nan 0.000 0.413 24 R N -0.351 120.020 120.500 -0.215 0.000 2.096 24 R HA -0.267 4.069 4.340 -0.007 0.000 0.240 24 R C 2.362 178.631 176.300 -0.052 0.000 1.139 24 R CA 2.083 58.081 56.100 -0.171 0.000 0.952 24 R CB -0.692 29.469 30.300 -0.231 0.000 0.854 24 R HN 0.456 nan 8.270 nan 0.000 0.436 25 H N 0.642 119.653 119.070 -0.099 0.000 2.389 25 H HA -0.054 4.499 4.556 -0.005 0.000 0.299 25 H C 1.422 176.713 175.328 -0.060 0.000 1.081 25 H CA 1.704 57.712 56.048 -0.066 0.000 1.345 25 H CB 0.224 29.953 29.762 -0.054 0.000 1.393 25 H HN 0.250 nan 8.280 nan 0.000 0.520 26 E N 0.111 120.313 120.200 0.004 0.000 2.371 26 E HA 0.155 4.501 4.350 -0.007 0.000 0.194 26 E C 0.688 177.237 176.600 -0.085 0.000 1.012 26 E CA 0.158 56.533 56.400 -0.041 0.000 0.860 26 E CB 0.264 29.982 29.700 0.030 0.000 0.811 26 E HN 0.497 nan 8.360 nan 0.000 0.502 27 A N 1.386 124.162 122.820 -0.073 0.000 2.507 27 A HA 0.072 4.388 4.320 -0.007 0.000 0.235 27 A C 0.418 177.925 177.584 -0.128 0.000 1.070 27 A CA -0.086 51.918 52.037 -0.056 0.000 0.768 27 A CB 0.336 19.330 19.000 -0.010 0.000 1.011 27 A HN 0.049 nan 8.150 nan 0.000 0.502 28 S N 0.490 116.101 115.700 -0.148 0.000 2.560 28 S HA 0.215 4.681 4.470 -0.007 0.000 0.284 28 S C -0.094 174.238 174.600 -0.447 0.000 1.327 28 S CA 0.214 58.172 58.200 -0.404 0.000 1.055 28 S CB 0.392 63.327 63.200 -0.442 0.000 0.868 28 S HN 0.698 nan 8.310 nan 0.000 0.506 29 D N 1.660 121.647 120.400 -0.687 0.000 2.446 29 D HA 0.456 5.091 4.640 -0.007 0.000 0.251 29 D C -1.278 174.603 176.300 -0.698 0.000 1.137 29 D CA -0.363 53.350 54.000 -0.477 0.000 0.890 29 D CB 0.082 40.730 40.800 -0.255 0.000 1.071 29 D HN 0.145 nan 8.370 nan 0.000 0.528 30 F N 2.495 122.126 119.950 -0.531 0.000 2.541 30 F HA 0.570 5.093 4.527 -0.006 0.000 0.331 30 F C -1.668 174.094 175.800 -0.062 0.000 1.057 30 F CA -2.349 55.374 58.000 -0.462 0.000 0.975 30 F CB 0.876 39.380 39.000 -0.827 0.000 1.246 30 F HN 0.133 nan 8.300 nan 0.000 0.484 31 P HA 0.154 nan 4.420 nan 0.000 0.271 31 P C -0.765 176.717 177.300 0.304 0.000 1.216 31 P CA -0.177 63.057 63.100 0.223 0.000 0.776 31 P CB 0.403 32.196 31.700 0.155 0.000 0.881 32 C N 2.948 122.390 119.300 0.237 0.000 2.814 32 C HA 0.255 4.710 4.460 -0.007 0.000 0.242 32 C C 1.846 176.898 174.990 0.104 0.000 1.704 32 C CA -0.417 58.720 59.018 0.199 0.000 1.608 32 C CB -1.178 26.670 27.740 0.180 0.000 2.939 32 C HN 0.673 nan 8.230 nan 0.000 0.512 33 R N 0.524 121.077 120.500 0.088 0.000 2.091 33 R HA -0.097 4.239 4.340 -0.007 0.000 0.238 33 R C 1.895 178.190 176.300 -0.007 0.000 1.136 33 R CA 1.333 57.457 56.100 0.039 0.000 0.959 33 R CB -0.289 30.037 30.300 0.042 0.000 0.856 33 R HN 0.473 nan 8.270 nan 0.000 0.437 34 V N 1.206 121.121 119.914 0.002 0.000 2.358 34 V HA -0.206 3.910 4.120 -0.007 0.000 0.246 34 V C 2.484 178.398 176.094 -0.300 0.000 1.047 34 V CA 1.893 64.152 62.300 -0.069 0.000 1.035 34 V CB -0.706 31.142 31.823 0.042 0.000 0.658 34 V HN 0.393 nan 8.190 nan 0.000 0.452 35 A N -0.565 122.102 122.820 -0.255 0.000 2.019 35 A HA -0.155 4.161 4.320 -0.007 0.000 0.219 35 A C 2.095 179.490 177.584 -0.315 0.000 1.164 35 A CA 1.336 53.087 52.037 -0.478 0.000 0.644 35 A CB -0.250 18.753 19.000 0.004 0.000 0.805 35 A HN 0.470 nan 8.150 nan 0.000 0.449 36 K N -0.369 119.935 120.400 -0.160 0.000 2.374 36 K HA 0.268 4.584 4.320 -0.007 0.000 0.196 36 K C -0.093 176.449 176.600 -0.097 0.000 1.023 36 K CA -0.151 56.081 56.287 -0.092 0.000 1.103 36 K CB -0.038 32.445 32.500 -0.028 0.000 0.848 36 K HN 0.437 nan 8.250 nan 0.000 0.528 37 L N 2.227 123.366 121.223 -0.140 0.000 2.485 37 L HA 0.001 4.337 4.340 -0.007 0.000 0.275 37 L C -1.226 175.587 176.870 -0.095 0.000 1.207 37 L CA -1.196 53.581 54.840 -0.105 0.000 0.855 37 L CB 0.145 42.136 42.059 -0.115 0.000 1.114 37 L HN -0.145 nan 8.230 nan 0.000 0.485 38 P HA -0.218 nan 4.420 nan 0.000 0.216 38 P C 1.171 178.447 177.300 -0.041 0.000 1.153 38 P CA 1.397 64.474 63.100 -0.040 0.000 0.858 38 P CB 0.059 31.745 31.700 -0.023 0.000 0.789 39 K N -1.324 119.050 120.400 -0.043 0.000 2.360 39 K HA -0.062 4.254 4.320 -0.007 0.000 0.201 39 K C 1.114 177.694 176.600 -0.034 0.000 1.046 39 K CA 1.317 57.587 56.287 -0.028 0.000 0.945 39 K CB -0.556 31.933 32.500 -0.019 0.000 0.750 39 K HN 0.047 nan 8.250 nan 0.000 0.464 40 N N 1.194 119.837 118.700 -0.094 0.000 2.230 40 N HA 0.013 4.749 4.740 -0.007 0.000 0.202 40 N C 0.848 176.315 175.510 -0.072 0.000 1.119 40 N CA 0.198 53.174 53.050 -0.125 0.000 0.851 40 N CB 0.589 38.804 38.487 -0.454 0.000 0.990 40 N HN 0.339 nan 8.380 nan 0.000 0.497 41 K N 1.881 122.253 120.400 -0.046 0.000 2.044 41 K HA -0.152 4.164 4.320 -0.007 0.000 0.210 41 K C 1.166 177.772 176.600 0.010 0.000 1.049 41 K CA 1.648 57.922 56.287 -0.021 0.000 0.927 41 K CB 0.058 32.549 32.500 -0.014 0.000 0.713 41 K HN 0.162 nan 8.250 nan 0.000 0.443 42 N N 0.390 119.105 118.700 0.024 0.000 2.515 42 N HA -0.091 4.644 4.740 -0.007 0.000 0.191 42 N C 0.590 176.140 175.510 0.067 0.000 1.182 42 N CA 0.577 53.648 53.050 0.035 0.000 0.879 42 N CB 0.034 38.540 38.487 0.033 0.000 0.984 42 N HN 0.223 nan 8.380 nan 0.000 0.453 43 R N -0.783 119.781 120.500 0.107 0.000 2.362 43 R HA 0.231 4.567 4.340 -0.007 0.000 0.227 43 R C -0.505 175.902 176.300 0.178 0.000 0.905 43 R CA -0.186 56.025 56.100 0.185 0.000 1.067 43 R CB 0.204 30.703 30.300 0.332 0.000 1.078 43 R HN 0.174 nan 8.270 nan 0.000 0.516 44 N N 0.894 119.661 118.700 0.113 0.000 2.392 44 N HA 0.113 4.848 4.740 -0.007 0.000 0.283 44 N C 0.178 175.674 175.510 -0.023 0.000 1.003 44 N CA -0.178 52.919 53.050 0.079 0.000 0.892 44 N CB 2.140 40.682 38.487 0.092 0.000 1.193 44 N HN 0.027 nan 8.380 nan 0.000 0.487 45 R N 1.970 122.411 120.500 -0.098 0.000 2.073 45 R HA 0.010 4.346 4.340 -0.007 0.000 0.229 45 R C -0.324 175.692 176.300 -0.473 0.000 1.120 45 R CA 1.317 57.220 56.100 -0.329 0.000 0.967 45 R CB 0.182 30.209 30.300 -0.454 0.000 0.862 45 R HN 0.485 nan 8.270 nan 0.000 0.436 46 Y N -0.459 119.862 120.300 0.034 0.000 2.393 46 Y HA 0.328 4.874 4.550 -0.007 0.000 0.341 46 Y C 0.882 176.802 175.900 0.034 0.000 0.988 46 Y CA -1.050 57.072 58.100 0.036 0.000 1.078 46 Y CB 1.494 39.979 38.460 0.041 0.000 1.203 46 Y HN -0.142 nan 8.280 nan 0.000 0.453 47 R N 1.149 121.763 120.500 0.191 0.000 2.120 47 R HA -0.141 4.195 4.340 -0.007 0.000 0.234 47 R C 0.346 176.710 176.300 0.107 0.000 1.123 47 R CA 2.087 58.255 56.100 0.114 0.000 0.975 47 R CB 0.003 30.357 30.300 0.090 0.000 0.866 47 R HN 0.909 nan 8.270 nan 0.000 0.446 48 D N -0.640 119.835 120.400 0.124 0.000 2.368 48 D HA 0.025 4.661 4.640 -0.007 0.000 0.218 48 D C -0.296 176.048 176.300 0.074 0.000 1.112 48 D CA -0.074 53.977 54.000 0.084 0.000 0.834 48 D CB 0.525 41.364 40.800 0.066 0.000 0.953 48 D HN -0.047 nan 8.370 nan 0.000 0.505 49 V N 0.739 120.716 119.914 0.105 0.000 2.357 49 V HA 0.414 4.530 4.120 -0.007 0.000 0.281 49 V C -0.328 175.805 176.094 0.066 0.000 1.015 49 V CA -0.549 61.793 62.300 0.071 0.000 0.827 49 V CB 1.315 33.195 31.823 0.095 0.000 1.018 49 V HN 0.027 nan 8.190 nan 0.000 0.432 50 S N 5.995 121.701 115.700 0.010 0.000 2.599 50 S HA 0.733 5.198 4.470 -0.007 0.000 0.294 50 S C -2.858 171.686 174.600 -0.094 0.000 1.094 50 S CA -1.173 57.041 58.200 0.022 0.000 0.931 50 S CB 2.820 66.053 63.200 0.056 0.000 1.093 50 S HN 0.569 nan 8.310 nan 0.000 0.488 51 P HA 0.401 nan 4.420 nan 0.000 0.284 51 P C -0.966 176.296 177.300 -0.063 0.000 1.253 51 P CA -0.536 62.482 63.100 -0.135 0.000 0.800 51 P CB 0.208 31.888 31.700 -0.034 0.000 0.961 52 F N 1.230 121.203 119.950 0.039 0.000 2.553 52 F HA 0.009 4.532 4.527 -0.007 0.000 0.356 52 F C 1.933 177.719 175.800 -0.023 0.000 1.142 52 F CA 0.360 58.377 58.000 0.028 0.000 1.322 52 F CB -0.481 38.512 39.000 -0.013 0.000 1.126 52 F HN 0.316 nan 8.300 nan 0.000 0.599 53 D N 0.360 120.905 120.400 0.242 0.000 2.123 53 D HA -0.231 4.405 4.640 -0.007 0.000 0.196 53 D C 2.024 178.384 176.300 0.099 0.000 0.992 53 D CA 2.250 56.340 54.000 0.150 0.000 0.833 53 D CB -0.491 40.394 40.800 0.142 0.000 0.954 53 D HN 0.812 nan 8.370 nan 0.000 0.455 54 H N 0.033 119.145 119.070 0.070 0.000 2.491 54 H HA 0.040 4.591 4.556 -0.007 0.000 0.290 54 H C 1.460 176.826 175.328 0.063 0.000 1.050 54 H CA 1.748 57.791 56.048 -0.008 0.000 1.309 54 H CB -0.132 29.514 29.762 -0.194 0.000 1.392 54 H HN 0.063 nan 8.280 nan 0.000 0.554 55 S N 0.132 115.620 115.700 -0.353 0.000 2.629 55 S HA 0.151 4.617 4.470 -0.007 0.000 0.236 55 S C 0.672 175.255 174.600 -0.029 0.000 1.010 55 S CA -0.803 57.322 58.200 -0.124 0.000 0.981 55 S CB -0.019 63.125 63.200 -0.093 0.000 0.919 55 S HN 0.620 nan 8.310 nan 0.000 0.514 56 R N 1.173 121.661 120.500 -0.020 0.000 2.643 56 R HA 0.343 4.679 4.340 -0.007 0.000 0.270 56 R C -0.297 175.984 176.300 -0.031 0.000 1.061 56 R CA -0.563 55.525 56.100 -0.020 0.000 1.107 56 R CB 0.149 30.462 30.300 0.023 0.000 0.999 56 R HN 0.117 nan 8.270 nan 0.000 0.460 57 I N 2.744 123.267 120.570 -0.078 0.000 2.396 57 I HA 0.091 4.257 4.170 -0.007 0.000 0.289 57 I C 0.383 176.443 176.117 -0.096 0.000 1.056 57 I CA -0.152 61.095 61.300 -0.088 0.000 1.365 57 I CB 0.834 38.754 38.000 -0.135 0.000 1.407 57 I HN 0.636 nan 8.210 nan 0.000 0.509 58 K N 6.876 127.254 120.400 -0.036 0.000 2.227 58 K HA 0.481 4.797 4.320 -0.007 0.000 0.280 58 K C -0.461 176.117 176.600 -0.036 0.000 1.041 58 K CA -0.659 55.624 56.287 -0.007 0.000 0.905 58 K CB 1.393 33.934 32.500 0.069 0.000 1.068 58 K HN 0.407 nan 8.250 nan 0.000 0.470 59 L N 3.168 124.344 121.223 -0.078 0.000 2.461 59 L HA 0.083 4.419 4.340 -0.007 0.000 0.272 59 L C 0.659 177.559 176.870 0.049 0.000 1.197 59 L CA -0.104 54.671 54.840 -0.109 0.000 0.836 59 L CB 0.110 42.097 42.059 -0.120 0.000 1.105 59 L HN 0.632 nan 8.230 nan 0.000 0.477 60 H N 1.644 120.716 119.070 0.005 0.000 2.794 60 H HA 0.115 4.667 4.556 -0.007 0.000 0.256 60 H C -0.419 174.920 175.328 0.019 0.000 1.637 60 H CA -0.539 55.520 56.048 0.018 0.000 1.222 60 H CB -0.038 29.747 29.762 0.039 0.000 1.545 60 H HN 0.526 nan 8.280 nan 0.000 0.518 61 Q N -0.674 119.192 119.800 0.110 0.000 2.413 61 Q HA 0.304 4.640 4.340 -0.007 0.000 0.276 61 Q C -0.049 175.980 176.000 0.048 0.000 1.099 61 Q CA -0.919 54.925 55.803 0.067 0.000 0.814 61 Q CB 1.897 30.661 28.738 0.043 0.000 1.379 61 Q HN 0.268 nan 8.270 nan 0.000 0.436 62 E N 1.110 121.334 120.200 0.040 0.000 2.158 62 E HA -0.165 4.180 4.350 -0.007 0.000 0.191 62 E C 0.460 177.076 176.600 0.026 0.000 0.982 62 E CA 1.122 57.541 56.400 0.031 0.000 0.823 62 E CB 0.168 29.884 29.700 0.027 0.000 0.766 62 E HN 0.781 nan 8.360 nan 0.000 0.468 63 D N 1.026 121.442 120.400 0.026 0.000 2.137 63 D HA -0.152 4.484 4.640 -0.007 0.000 0.193 63 D C 0.421 176.732 176.300 0.018 0.000 0.993 63 D CA 1.146 55.161 54.000 0.024 0.000 0.846 63 D CB 0.215 41.033 40.800 0.030 0.000 0.990 63 D HN -0.066 nan 8.370 nan 0.000 0.448 64 N N -0.787 117.917 118.700 0.005 0.000 2.599 64 N HA 0.074 4.810 4.740 -0.007 0.000 0.283 64 N C -1.479 174.013 175.510 -0.029 0.000 1.160 64 N CA -0.391 52.659 53.050 0.000 0.000 0.869 64 N CB 1.372 39.859 38.487 0.000 0.000 1.448 64 N HN 0.084 nan 8.380 nan 0.000 0.535 65 D N 1.770 122.176 120.400 0.009 0.000 2.319 65 D HA -0.035 4.601 4.640 -0.007 0.000 0.230 65 D C 0.009 176.300 176.300 -0.016 0.000 1.094 65 D CA 0.015 54.011 54.000 -0.007 0.000 0.856 65 D CB -0.493 40.328 40.800 0.035 0.000 0.915 65 D HN 0.425 nan 8.370 nan 0.000 0.517 66 Y N 0.930 121.163 120.300 -0.111 0.000 2.335 66 Y HA 0.437 4.983 4.550 -0.007 0.000 0.331 66 Y C -0.529 175.292 175.900 -0.131 0.000 1.094 66 Y CA -0.821 57.222 58.100 -0.095 0.000 1.253 66 Y CB 0.478 38.901 38.460 -0.061 0.000 1.203 66 Y HN 0.022 nan 8.280 nan 0.000 0.508 67 I N 6.116 126.048 120.570 -1.065 0.000 2.722 67 I HA 0.278 4.444 4.170 -0.007 0.000 0.295 67 I C -1.221 174.284 176.117 -1.019 0.000 1.161 67 I CA -0.923 59.860 61.300 -0.862 0.000 1.032 67 I CB 1.646 39.413 38.000 -0.388 0.000 1.244 67 I HN 0.641 nan 8.210 nan 0.000 0.421 68 N N 6.138 124.482 118.700 -0.593 0.000 2.549 68 N HA 0.456 5.192 4.740 -0.007 0.000 0.267 68 N C -1.201 174.194 175.510 -0.192 0.000 1.182 68 N CA 0.309 53.194 53.050 -0.275 0.000 1.019 68 N CB 0.212 38.678 38.487 -0.034 0.000 1.380 68 N HN 0.674 nan 8.380 nan 0.000 0.505 69 A N 1.663 124.360 122.820 -0.205 0.000 2.566 69 A HA 0.610 4.925 4.320 -0.007 0.000 0.297 69 A C -0.998 176.520 177.584 -0.111 0.000 1.059 69 A CA -0.666 51.286 52.037 -0.142 0.000 0.691 69 A CB 1.099 19.998 19.000 -0.168 0.000 1.282 69 A HN 0.350 nan 8.150 nan 0.000 0.401 70 S N 0.483 116.141 115.700 -0.070 0.000 2.536 70 S HA 0.654 5.120 4.470 -0.007 0.000 0.298 70 S C -0.906 173.686 174.600 -0.014 0.000 1.083 70 S CA -0.529 57.649 58.200 -0.037 0.000 0.995 70 S CB 1.603 64.789 63.200 -0.023 0.000 1.058 70 S HN 1.097 nan 8.310 nan 0.000 0.488 71 L N 3.591 124.811 121.223 -0.005 0.000 2.260 71 L HA 0.530 4.865 4.340 -0.007 0.000 0.289 71 L C -1.032 175.781 176.870 -0.095 0.000 1.057 71 L CA -0.086 54.733 54.840 -0.036 0.000 0.811 71 L CB 0.007 42.039 42.059 -0.044 0.000 1.184 71 L HN 0.602 nan 8.230 nan 0.000 0.429 72 I N 5.810 126.309 120.570 -0.119 0.000 2.291 72 I HA 0.241 4.407 4.170 -0.007 0.000 0.290 72 I C 0.109 175.959 176.117 -0.445 0.000 1.050 72 I CA -0.414 60.704 61.300 -0.303 0.000 1.245 72 I CB 0.636 38.662 38.000 0.044 0.000 1.405 72 I HN 0.604 nan 8.210 nan 0.000 0.478 73 K N 7.719 127.527 120.400 -0.988 0.000 2.354 73 K HA 0.343 4.659 4.320 -0.007 0.000 0.257 73 K C -0.500 175.874 176.600 -0.376 0.000 1.062 73 K CA -0.753 55.206 56.287 -0.548 0.000 0.971 73 K CB 0.658 32.916 32.500 -0.403 0.000 1.305 73 K HN 0.460 nan 8.250 nan 0.000 0.449 74 M N 3.833 123.342 119.600 -0.152 0.000 2.557 74 M HA 0.029 4.504 4.480 -0.007 0.000 0.328 74 M C 1.103 177.405 176.300 0.005 0.000 1.423 74 M CA 0.323 55.624 55.300 0.001 0.000 1.418 74 M CB 0.147 32.794 32.600 0.078 0.000 1.381 74 M HN 0.646 nan 8.290 nan 0.000 0.467 75 E N 2.404 122.629 120.200 0.041 0.000 2.038 75 E HA -0.257 4.088 4.350 -0.007 0.000 0.195 75 E C 1.494 178.111 176.600 0.028 0.000 1.000 75 E CA 1.963 58.384 56.400 0.035 0.000 0.803 75 E CB 0.248 29.990 29.700 0.070 0.000 0.750 75 E HN 0.773 nan 8.360 nan 0.000 0.448 76 E N -0.306 119.921 120.200 0.045 0.000 2.047 76 E HA -0.166 4.180 4.350 -0.007 0.000 0.191 76 E C 1.846 178.460 176.600 0.023 0.000 0.987 76 E CA 1.042 57.463 56.400 0.035 0.000 0.799 76 E CB -0.172 29.556 29.700 0.046 0.000 0.752 76 E HN 0.307 nan 8.360 nan 0.000 0.449 77 A N 0.255 123.091 122.820 0.027 0.000 2.119 77 A HA -0.108 4.207 4.320 -0.007 0.000 0.217 77 A C 0.717 178.292 177.584 -0.015 0.000 1.153 77 A CA 0.914 52.960 52.037 0.015 0.000 0.692 77 A CB -0.237 18.784 19.000 0.036 0.000 0.799 77 A HN 0.446 nan 8.150 nan 0.000 0.458 78 Q N -1.686 118.099 119.800 -0.025 0.000 2.460 78 Q HA -0.208 4.128 4.340 -0.007 0.000 0.311 78 Q C -0.082 175.860 176.000 -0.095 0.000 1.396 78 Q CA 1.069 56.842 55.803 -0.052 0.000 0.838 78 Q CB -1.338 27.377 28.738 -0.040 0.000 1.140 78 Q HN 0.776 nan 8.270 nan 0.000 0.415 79 R N -0.249 120.170 120.500 -0.136 0.000 2.651 79 R HA 0.640 4.976 4.340 -0.007 0.000 0.278 79 R C -1.364 174.719 176.300 -0.362 0.000 1.010 79 R CA -0.387 55.552 56.100 -0.267 0.000 0.896 79 R CB 2.017 32.127 30.300 -0.315 0.000 1.211 79 R HN 0.060 nan 8.270 nan 0.000 0.456 80 S N 1.863 117.293 115.700 -0.451 0.000 2.536 80 S HA 0.626 5.091 4.470 -0.007 0.000 0.298 80 S C -1.735 172.552 174.600 -0.522 0.000 1.083 80 S CA -0.462 57.509 58.200 -0.382 0.000 0.995 80 S CB 1.009 64.079 63.200 -0.217 0.000 1.058 80 S HN 0.426 nan 8.310 nan 0.000 0.488 81 Y N 0.603 120.863 120.300 -0.068 0.000 2.512 81 Y HA 0.587 5.132 4.550 -0.007 0.000 0.348 81 Y C -0.258 175.609 175.900 -0.054 0.000 0.990 81 Y CA -0.957 57.125 58.100 -0.030 0.000 1.033 81 Y CB 0.889 39.362 38.460 0.021 0.000 1.259 81 Y HN 0.434 nan 8.280 nan 0.000 0.461 82 I N 3.977 124.606 120.570 0.098 0.000 2.312 82 I HA 0.254 4.420 4.170 -0.007 0.000 0.290 82 I C -1.133 175.006 176.117 0.037 0.000 1.008 82 I CA -0.521 60.792 61.300 0.022 0.000 1.226 82 I CB 0.787 38.753 38.000 -0.056 0.000 1.371 82 I HN 0.312 nan 8.210 nan 0.000 0.468 83 L N 6.258 127.495 121.223 0.024 0.000 2.295 83 L HA 0.604 4.939 4.340 -0.007 0.000 0.285 83 L C 0.155 177.019 176.870 -0.010 0.000 1.035 83 L CA 0.154 55.001 54.840 0.012 0.000 0.806 83 L CB 1.694 43.754 42.059 0.002 0.000 1.214 83 L HN 0.525 nan 8.230 nan 0.000 0.426 84 T N 1.722 116.285 114.554 0.015 0.000 2.864 84 T HA 0.445 4.790 4.350 -0.007 0.000 0.299 84 T C -0.998 173.713 174.700 0.018 0.000 1.166 84 T CA -0.694 61.403 62.100 -0.005 0.000 1.007 84 T CB 1.349 70.207 68.868 -0.017 0.000 1.219 84 T HN 0.663 nan 8.240 nan 0.000 0.506 85 Q N 1.388 121.177 119.800 -0.020 0.000 2.443 85 Q HA 0.533 4.869 4.340 -0.007 0.000 0.232 85 Q C 0.571 176.487 176.000 -0.139 0.000 1.026 85 Q CA -0.706 55.092 55.803 -0.008 0.000 0.924 85 Q CB 0.151 28.889 28.738 0.000 0.000 1.256 85 Q HN 0.768 nan 8.270 nan 0.000 0.519 86 G N 2.059 110.803 108.800 -0.095 0.000 2.313 86 G HA2 0.270 4.226 3.960 -0.007 0.000 0.250 86 G HA3 0.270 4.226 3.960 -0.007 0.000 0.250 86 G C -2.361 172.341 174.900 -0.330 0.000 1.281 86 G CA -0.935 43.999 45.100 -0.276 0.000 0.917 86 G HN 0.476 nan 8.290 nan 0.000 0.501 87 P HA 0.046 nan 4.420 nan 0.000 0.265 87 P C 0.191 177.370 177.300 -0.200 0.000 1.187 87 P CA 0.084 62.930 63.100 -0.423 0.000 0.766 87 P CB 0.671 31.955 31.700 -0.693 0.000 0.820 88 L N 5.587 126.730 121.223 -0.132 0.000 2.431 88 L HA 0.298 4.634 4.340 -0.007 0.000 0.260 88 L C -1.145 175.696 176.870 -0.048 0.000 1.098 88 L CA -1.899 52.895 54.840 -0.077 0.000 0.800 88 L CB 0.439 42.462 42.059 -0.059 0.000 1.210 88 L HN 0.286 nan 8.230 nan 0.000 0.465 89 P HA -0.133 nan 4.420 nan 0.000 0.219 89 P C 0.518 177.815 177.300 -0.005 0.000 1.146 89 P CA 1.158 64.258 63.100 -0.001 0.000 0.808 89 P CB -0.026 31.672 31.700 -0.003 0.000 0.779 90 N N -1.708 116.975 118.700 -0.028 0.000 2.280 90 N HA -0.007 4.729 4.740 -0.007 0.000 0.192 90 N C 0.747 176.149 175.510 -0.180 0.000 1.109 90 N CA 0.923 53.941 53.050 -0.053 0.000 0.855 90 N CB -0.882 37.600 38.487 -0.009 0.000 0.974 90 N HN 0.163 nan 8.380 nan 0.000 0.482 91 T N -3.930 110.525 114.554 -0.165 0.000 3.132 91 T HA 0.240 4.586 4.350 -0.007 0.000 0.274 91 T C 1.419 175.986 174.700 -0.222 0.000 1.011 91 T CA -0.322 61.619 62.100 -0.265 0.000 0.899 91 T CB -0.925 67.945 68.868 0.003 0.000 1.089 91 T HN 0.103 nan 8.240 nan 0.000 0.543 92 C N 1.381 120.598 119.300 -0.139 0.000 2.440 92 C HA 0.190 4.646 4.460 -0.007 0.000 0.278 92 C C 3.064 177.908 174.990 -0.244 0.000 1.295 92 C CA 0.845 59.807 59.018 -0.093 0.000 1.738 92 C CB -1.311 26.564 27.740 0.225 0.000 1.987 92 C HN 0.767 nan 8.230 nan 0.000 0.492 93 G N -0.336 108.344 108.800 -0.199 0.000 2.422 93 G HA2 -0.203 3.752 3.960 -0.007 0.000 0.218 93 G HA3 -0.203 3.752 3.960 -0.007 0.000 0.218 93 G C 1.110 175.972 174.900 -0.064 0.000 1.146 93 G CA 0.894 45.889 45.100 -0.175 0.000 0.769 93 G HN 0.749 nan 8.290 nan 0.000 0.547 94 H N -1.237 117.806 119.070 -0.045 0.000 2.353 94 H HA -0.022 4.530 4.556 -0.007 0.000 0.300 94 H C 2.217 177.465 175.328 -0.135 0.000 1.090 94 H CA 1.016 57.021 56.048 -0.072 0.000 1.327 94 H CB -0.156 29.564 29.762 -0.070 0.000 1.383 94 H HN 0.372 nan 8.280 nan 0.000 0.508 95 F N 0.544 120.347 119.950 -0.244 0.000 2.069 95 F HA -0.252 4.270 4.527 -0.007 0.000 0.298 95 F C 1.638 177.150 175.800 -0.480 0.000 1.113 95 F CA 1.465 59.180 58.000 -0.475 0.000 1.214 95 F CB -0.394 38.142 39.000 -0.774 0.000 0.978 95 F HN 0.112 nan 8.300 nan 0.000 0.474 96 W N 0.834 122.061 121.300 -0.122 0.000 2.402 96 W HA -0.093 4.563 4.660 -0.007 0.000 0.286 96 W C 2.566 179.021 176.519 -0.108 0.000 1.221 96 W CA 1.108 58.359 57.345 -0.156 0.000 1.257 96 W CB -0.518 28.805 29.460 -0.229 0.000 1.120 96 W HN 0.143 nan 8.180 nan 0.000 0.551 97 E N 0.834 121.083 120.200 0.081 0.000 2.077 97 E HA -0.305 4.040 4.350 -0.007 0.000 0.193 97 E C 2.128 178.729 176.600 0.001 0.000 0.989 97 E CA 1.706 58.147 56.400 0.068 0.000 0.800 97 E CB -0.357 29.368 29.700 0.042 0.000 0.746 97 E HN 0.322 nan 8.360 nan 0.000 0.452 98 M N 0.343 119.857 119.600 -0.144 0.000 2.086 98 M HA -0.161 4.315 4.480 -0.007 0.000 0.261 98 M C 2.116 178.285 176.300 -0.217 0.000 1.067 98 M CA 1.422 56.579 55.300 -0.238 0.000 1.116 98 M CB -0.013 32.380 32.600 -0.345 0.000 1.348 98 M HN 0.072 nan 8.290 nan 0.000 0.407 99 V N 0.237 119.991 119.914 -0.267 0.000 2.282 99 V HA -0.332 3.784 4.120 -0.007 0.000 0.249 99 V C 2.167 178.282 176.094 0.036 0.000 1.057 99 V CA 2.378 64.592 62.300 -0.143 0.000 1.032 99 V CB -1.150 30.646 31.823 -0.046 0.000 0.645 99 V HN 0.780 nan 8.190 nan 0.000 0.447 100 W N 1.129 122.419 121.300 -0.018 0.000 2.354 100 W HA -0.162 4.494 4.660 -0.007 0.000 0.315 100 W C 2.353 178.857 176.519 -0.025 0.000 1.206 100 W CA 2.059 59.409 57.345 0.009 0.000 1.290 100 W CB -0.206 29.274 29.460 0.033 0.000 1.152 100 W HN 0.354 nan 8.180 nan 0.000 0.489 101 E N -0.250 120.037 120.200 0.144 0.000 2.150 101 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 101 E C 1.981 178.536 176.600 -0.075 0.000 0.985 101 E CA 0.989 57.400 56.400 0.018 0.000 0.814 101 E CB -0.195 29.351 29.700 -0.257 0.000 0.752 101 E HN 0.143 nan 8.360 nan 0.000 0.466 102 Q N 0.239 119.969 119.800 -0.117 0.000 2.403 102 Q HA 0.046 4.382 4.340 -0.007 0.000 0.203 102 Q C 0.003 175.942 176.000 -0.102 0.000 0.932 102 Q CA 0.309 56.051 55.803 -0.102 0.000 0.945 102 Q CB 0.336 29.000 28.738 -0.124 0.000 1.045 102 Q HN 0.195 nan 8.270 nan 0.000 0.511 103 K N 0.128 120.436 120.400 -0.153 0.000 3.129 103 K HA -0.102 4.213 4.320 -0.007 0.000 0.273 103 K C -0.601 175.935 176.600 -0.106 0.000 1.123 103 K CA 0.365 56.546 56.287 -0.175 0.000 0.800 103 K CB -1.877 30.544 32.500 -0.132 0.000 1.238 103 K HN 0.074 nan 8.250 nan 0.000 0.492 104 S N 0.170 115.812 115.700 -0.096 0.000 2.564 104 S HA 0.146 4.611 4.470 -0.007 0.000 0.278 104 S C 1.272 175.830 174.600 -0.071 0.000 1.333 104 S CA -0.411 57.752 58.200 -0.063 0.000 1.048 104 S CB 1.735 64.897 63.200 -0.062 0.000 0.900 104 S HN 0.458 nan 8.310 nan 0.000 0.505 105 R N 1.703 122.136 120.500 -0.111 0.000 2.225 105 R HA 0.225 4.560 4.340 -0.007 0.000 0.194 105 R C 0.731 177.020 176.300 -0.018 0.000 0.957 105 R CA 0.366 56.355 56.100 -0.186 0.000 1.042 105 R CB 0.051 29.996 30.300 -0.592 0.000 1.004 105 R HN 0.673 nan 8.270 nan 0.000 0.509 106 G N 0.185 109.012 108.800 0.045 0.000 2.482 106 G HA2 0.543 4.499 3.960 -0.007 0.000 0.317 106 G HA3 0.543 4.499 3.960 -0.007 0.000 0.317 106 G C -1.648 173.359 174.900 0.178 0.000 1.241 106 G CA -0.445 44.758 45.100 0.171 0.000 0.967 106 G HN 0.011 nan 8.290 nan 0.000 0.482 107 V N 1.708 121.779 119.914 0.261 0.000 2.483 107 V HA 0.403 4.518 4.120 -0.007 0.000 0.297 107 V C -0.390 175.794 176.094 0.151 0.000 1.027 107 V CA -0.643 61.806 62.300 0.249 0.000 0.855 107 V CB 1.705 33.804 31.823 0.460 0.000 0.995 107 V HN 0.564 nan 8.190 nan 0.000 0.424 108 V N 6.329 126.261 119.914 0.030 0.000 2.370 108 V HA 0.511 4.627 4.120 -0.007 0.000 0.283 108 V C -0.063 175.863 176.094 -0.279 0.000 1.023 108 V CA -0.355 61.880 62.300 -0.107 0.000 0.857 108 V CB 1.528 33.143 31.823 -0.347 0.000 0.985 108 V HN 0.906 nan 8.190 nan 0.000 0.443 109 M N 5.954 125.356 119.600 -0.329 0.000 2.181 109 M HA 0.512 4.987 4.480 -0.007 0.000 0.323 109 M C -0.606 175.547 176.300 -0.244 0.000 1.004 109 M CA -0.404 54.560 55.300 -0.560 0.000 0.941 109 M CB 1.270 33.561 32.600 -0.515 0.000 1.579 109 M HN 0.570 nan 8.290 nan 0.000 0.427 110 L N 4.230 125.246 121.223 -0.344 0.000 2.693 110 L HA 0.265 4.601 4.340 -0.007 0.000 0.235 110 L C 0.369 177.144 176.870 -0.158 0.000 1.127 110 L CA -0.345 54.336 54.840 -0.264 0.000 0.914 110 L CB -0.495 41.231 42.059 -0.554 0.000 1.193 110 L HN 0.717 nan 8.230 nan 0.000 0.502 111 N N -0.138 118.539 118.700 -0.039 0.000 2.453 111 N HA 0.413 5.149 4.740 -0.007 0.000 0.290 111 N C -0.654 175.029 175.510 0.290 0.000 1.250 111 N CA -0.788 52.311 53.050 0.081 0.000 0.815 111 N CB 1.613 40.136 38.487 0.059 0.000 1.381 111 N HN -0.074 nan 8.380 nan 0.000 0.510 112 R N -0.356 120.302 120.500 0.264 0.000 2.573 112 R HA 0.388 4.723 4.340 -0.007 0.000 0.272 112 R C 1.259 177.724 176.300 0.275 0.000 1.009 112 R CA -0.855 55.444 56.100 0.331 0.000 1.059 112 R CB 1.484 31.918 30.300 0.223 0.000 1.112 112 R HN 0.324 nan 8.270 nan 0.000 0.517 113 V N 1.267 121.352 119.914 0.286 0.000 2.332 113 V HA -0.172 3.943 4.120 -0.007 0.000 0.248 113 V C 1.035 177.212 176.094 0.137 0.000 1.055 113 V CA 1.597 64.017 62.300 0.200 0.000 1.038 113 V CB -0.245 31.662 31.823 0.141 0.000 0.651 113 V HN 0.634 nan 8.190 nan 0.000 0.450 114 M N 0.204 119.880 119.600 0.126 0.000 2.243 114 M HA 0.457 4.932 4.480 -0.007 0.000 0.324 114 M C -1.115 175.247 176.300 0.104 0.000 1.031 114 M CA -0.095 55.263 55.300 0.097 0.000 0.949 114 M CB 1.670 34.313 32.600 0.071 0.000 1.615 114 M HN 0.144 nan 8.290 nan 0.000 0.430 115 E N 4.195 124.454 120.200 0.098 0.000 2.256 115 E HA 0.334 4.680 4.350 -0.007 0.000 0.268 115 E C -0.854 175.793 176.600 0.077 0.000 0.877 115 E CA -0.940 55.517 56.400 0.094 0.000 0.757 115 E CB 1.480 31.245 29.700 0.108 0.000 1.183 115 E HN 0.594 nan 8.360 nan 0.000 0.418 116 K N 1.038 121.477 120.400 0.065 0.000 3.071 116 K HA -0.262 4.054 4.320 -0.007 0.000 0.262 116 K C 0.636 177.262 176.600 0.043 0.000 0.977 116 K CA 1.036 57.353 56.287 0.049 0.000 0.721 116 K CB -2.105 30.422 32.500 0.043 0.000 1.293 116 K HN 1.158 nan 8.250 nan 0.000 0.475 117 G N -0.926 107.901 108.800 0.045 0.000 2.168 117 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.263 117 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.263 117 G C 0.010 174.933 174.900 0.039 0.000 0.977 117 G CA 0.880 46.003 45.100 0.037 0.000 0.659 117 G HN 0.947 nan 8.290 nan 0.000 0.533 118 S N -0.881 114.849 115.700 0.050 0.000 2.566 118 S HA 0.760 5.226 4.470 -0.007 0.000 0.298 118 S C 0.064 174.700 174.600 0.061 0.000 1.083 118 S CA -0.886 57.345 58.200 0.052 0.000 0.978 118 S CB 1.263 64.499 63.200 0.059 0.000 1.073 118 S HN 0.596 nan 8.310 nan 0.000 0.491 119 L N 4.453 125.706 121.223 0.050 0.000 2.313 119 L HA 0.424 4.760 4.340 -0.007 0.000 0.282 119 L C 0.795 177.700 176.870 0.058 0.000 1.092 119 L CA -0.466 54.404 54.840 0.050 0.000 0.831 119 L CB 0.767 42.843 42.059 0.028 0.000 1.159 119 L HN 0.690 nan 8.230 nan 0.000 0.442 120 K N 1.563 122.014 120.400 0.085 0.000 2.367 120 K HA 0.229 4.545 4.320 -0.007 0.000 0.195 120 K C -0.219 176.437 176.600 0.092 0.000 1.060 120 K CA 0.240 56.593 56.287 0.108 0.000 1.022 120 K CB 0.615 33.202 32.500 0.145 0.000 0.894 120 K HN 0.563 nan 8.250 nan 0.000 0.540 121 C N 0.254 119.609 119.300 0.091 0.000 3.241 121 C HA 0.690 5.146 4.460 -0.007 0.000 0.348 121 C C -0.820 174.226 174.990 0.093 0.000 1.180 121 C CA -1.024 58.053 59.018 0.099 0.000 1.273 121 C CB 0.973 28.842 27.740 0.215 0.000 1.620 121 C HN 0.457 nan 8.230 nan 0.000 0.510 122 A N 2.909 125.773 122.820 0.074 0.000 2.366 122 A HA 0.513 4.829 4.320 -0.007 0.000 0.249 122 A C 0.052 177.706 177.584 0.117 0.000 1.084 122 A CA 0.089 52.169 52.037 0.072 0.000 0.794 122 A CB 0.233 19.265 19.000 0.053 0.000 1.034 122 A HN 0.964 nan 8.150 nan 0.000 0.491 123 Q N 1.096 120.881 119.800 -0.026 0.000 2.664 123 Q HA 0.256 4.592 4.340 -0.007 0.000 0.223 123 Q C -0.288 175.620 176.000 -0.152 0.000 1.298 123 Q CA 0.334 55.979 55.803 -0.264 0.000 0.965 123 Q CB -0.576 27.955 28.738 -0.345 0.000 1.510 123 Q HN 0.711 nan 8.270 nan 0.000 0.567 124 Y N 1.049 121.381 120.300 0.055 0.000 2.466 124 Y HA 0.346 4.891 4.550 -0.007 0.000 0.272 124 Y C -0.668 175.619 175.900 0.646 0.000 1.169 124 Y CA -1.203 57.085 58.100 0.313 0.000 1.285 124 Y CB -0.352 38.167 38.460 0.098 0.000 1.078 124 Y HN 0.387 nan 8.280 nan 0.000 0.523 125 W N 0.316 121.539 121.300 -0.127 0.000 3.032 125 W HA 0.765 5.420 4.660 -0.007 0.000 0.335 125 W C -3.234 173.216 176.519 -0.115 0.000 1.154 125 W CA -3.146 54.151 57.345 -0.081 0.000 1.204 125 W CB 0.930 30.200 29.460 -0.316 0.000 1.416 125 W HN -0.324 nan 8.180 nan 0.000 0.521 126 P HA 0.070 nan 4.420 nan 0.000 0.276 126 P C -0.308 176.900 177.300 -0.154 0.000 1.230 126 P CA 0.353 63.353 63.100 -0.166 0.000 0.776 126 P CB 1.715 33.373 31.700 -0.069 0.000 0.888 127 Q N 1.159 120.826 119.800 -0.222 0.000 2.408 127 Q HA 0.093 4.429 4.340 -0.007 0.000 0.205 127 Q C 0.210 176.191 176.000 -0.032 0.000 0.919 127 Q CA 0.714 56.451 55.803 -0.110 0.000 0.932 127 Q CB 0.328 28.965 28.738 -0.168 0.000 1.058 127 Q HN 0.459 nan 8.270 nan 0.000 0.517 128 K N 0.045 120.415 120.400 -0.050 0.000 2.397 128 K HA 0.189 4.505 4.320 -0.007 0.000 0.253 128 K C -0.309 176.274 176.600 -0.028 0.000 0.932 128 K CA -0.368 55.900 56.287 -0.031 0.000 0.795 128 K CB 1.837 34.312 32.500 -0.042 0.000 1.159 128 K HN -0.148 nan 8.250 nan 0.000 0.424 129 E N 1.610 121.801 120.200 -0.014 0.000 2.114 129 E HA -0.266 4.079 4.350 -0.007 0.000 0.199 129 E C 1.450 178.034 176.600 -0.028 0.000 1.008 129 E CA 1.787 58.177 56.400 -0.016 0.000 0.810 129 E CB 0.165 29.859 29.700 -0.010 0.000 0.739 129 E HN 0.596 nan 8.360 nan 0.000 0.456 130 E N 0.334 120.516 120.200 -0.031 0.000 2.502 130 E HA -0.087 4.259 4.350 -0.007 0.000 0.194 130 E C -0.065 176.507 176.600 -0.047 0.000 1.062 130 E CA 0.538 56.917 56.400 -0.035 0.000 0.867 130 E CB 0.235 29.917 29.700 -0.030 0.000 0.888 130 E HN -0.005 nan 8.360 nan 0.000 0.510 131 K N 2.939 123.304 120.400 -0.057 0.000 2.602 131 K HA 0.121 4.437 4.320 -0.007 0.000 0.201 131 K C 0.193 176.738 176.600 -0.091 0.000 1.070 131 K CA -0.255 55.987 56.287 -0.075 0.000 1.026 131 K CB 0.904 33.355 32.500 -0.081 0.000 1.534 131 K HN 0.255 nan 8.250 nan 0.000 0.560 132 E N 2.243 122.389 120.200 -0.090 0.000 2.408 132 E HA 0.115 4.461 4.350 -0.007 0.000 0.259 132 E C -0.442 176.062 176.600 -0.160 0.000 1.110 132 E CA -0.016 56.319 56.400 -0.108 0.000 0.929 132 E CB 0.862 30.507 29.700 -0.093 0.000 0.971 132 E HN 0.205 nan 8.360 nan 0.000 0.438 133 M N 1.864 121.338 119.600 -0.211 0.000 2.404 133 M HA 0.467 4.943 4.480 -0.007 0.000 0.338 133 M C -0.249 175.766 176.300 -0.475 0.000 1.150 133 M CA -0.648 54.425 55.300 -0.378 0.000 1.016 133 M CB 1.442 33.760 32.600 -0.471 0.000 1.672 133 M HN 0.385 nan 8.290 nan 0.000 0.448 134 I N 2.557 122.806 120.570 -0.534 0.000 2.418 134 I HA 0.351 4.516 4.170 -0.007 0.000 0.287 134 I C -1.320 174.490 176.117 -0.512 0.000 1.008 134 I CA -0.470 60.582 61.300 -0.413 0.000 1.104 134 I CB 1.464 39.346 38.000 -0.198 0.000 1.264 134 I HN 0.544 nan 8.210 nan 0.000 0.438 135 F N 5.172 125.115 119.950 -0.011 0.000 2.335 135 F HA 0.303 4.825 4.527 -0.007 0.000 0.365 135 F C 1.485 177.286 175.800 0.001 0.000 1.122 135 F CA -0.482 57.528 58.000 0.016 0.000 1.151 135 F CB 0.438 39.481 39.000 0.072 0.000 1.282 135 F HN 0.499 nan 8.300 nan 0.000 0.513 136 E N 1.320 121.577 120.200 0.095 0.000 2.150 136 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 136 E C 1.474 178.117 176.600 0.072 0.000 0.985 136 E CA 1.314 57.745 56.400 0.052 0.000 0.814 136 E CB -0.016 29.693 29.700 0.015 0.000 0.752 136 E HN 0.690 nan 8.360 nan 0.000 0.466 137 D N 0.896 121.356 120.400 0.100 0.000 2.144 137 D HA -0.136 4.500 4.640 -0.007 0.000 0.200 137 D C 1.830 178.191 176.300 0.101 0.000 0.978 137 D CA 1.769 55.826 54.000 0.096 0.000 0.833 137 D CB -0.584 40.277 40.800 0.102 0.000 0.961 137 D HN 0.201 nan 8.370 nan 0.000 0.470 138 T N -4.216 110.410 114.554 0.121 0.000 3.092 138 T HA 0.161 4.507 4.350 -0.007 0.000 0.258 138 T C 0.411 175.137 174.700 0.044 0.000 1.031 138 T CA -0.134 62.020 62.100 0.090 0.000 0.925 138 T CB -0.516 68.414 68.868 0.102 0.000 1.036 138 T HN 0.036 nan 8.240 nan 0.000 0.544 139 N N 0.615 119.347 118.700 0.053 0.000 2.738 139 N HA -0.115 4.621 4.740 -0.007 0.000 0.249 139 N C -1.133 174.355 175.510 -0.037 0.000 1.047 139 N CA 0.372 53.422 53.050 0.001 0.000 0.707 139 N CB -1.809 36.658 38.487 -0.033 0.000 0.937 139 N HN 0.691 nan 8.380 nan 0.000 0.545 140 L N -0.423 120.830 121.223 0.050 0.000 2.381 140 L HA 0.514 4.849 4.340 -0.007 0.000 0.268 140 L C 0.280 177.214 176.870 0.107 0.000 0.997 140 L CA -0.848 54.011 54.840 0.031 0.000 0.818 140 L CB 2.094 44.200 42.059 0.078 0.000 1.310 140 L HN 0.060 nan 8.230 nan 0.000 0.416 141 K N 2.358 122.762 120.400 0.007 0.000 2.259 141 K HA 0.731 5.047 4.320 -0.007 0.000 0.252 141 K C -1.784 174.793 176.600 -0.039 0.000 0.936 141 K CA -0.642 55.632 56.287 -0.022 0.000 0.810 141 K CB 1.981 34.445 32.500 -0.059 0.000 1.143 141 K HN 0.392 nan 8.250 nan 0.000 0.427 142 L N 2.662 123.841 121.223 -0.073 0.000 2.409 142 L HA 0.503 4.839 4.340 -0.007 0.000 0.272 142 L C -1.532 175.271 176.870 -0.111 0.000 0.980 142 L CA 0.119 54.879 54.840 -0.134 0.000 0.826 142 L CB 2.287 44.234 42.059 -0.187 0.000 1.268 142 L HN 0.721 nan 8.230 nan 0.000 0.407 143 T N 5.022 119.522 114.554 -0.091 0.000 2.848 143 T HA 0.446 4.792 4.350 -0.007 0.000 0.285 143 T C -0.853 173.826 174.700 -0.035 0.000 0.995 143 T CA -0.431 61.634 62.100 -0.058 0.000 0.970 143 T CB 1.548 70.389 68.868 -0.044 0.000 0.976 143 T HN 0.502 nan 8.240 nan 0.000 0.441 144 L N 4.670 125.886 121.223 -0.012 0.000 2.418 144 L HA 0.281 4.617 4.340 -0.007 0.000 0.274 144 L C 0.524 177.396 176.870 0.004 0.000 1.135 144 L CA 0.186 55.036 54.840 0.017 0.000 0.870 144 L CB -0.137 41.950 42.059 0.047 0.000 1.154 144 L HN 0.619 nan 8.230 nan 0.000 0.462 145 I N 2.259 122.831 120.570 0.003 0.000 2.810 145 I HA 0.179 4.345 4.170 -0.007 0.000 0.262 145 I C 0.745 176.863 176.117 0.002 0.000 1.131 145 I CA 0.960 62.260 61.300 -0.001 0.000 1.453 145 I CB -0.619 37.380 38.000 -0.003 0.000 1.161 145 I HN 0.787 nan 8.210 nan 0.000 0.444 146 S N -0.277 115.425 115.700 0.004 0.000 2.587 146 S HA 0.565 5.031 4.470 -0.007 0.000 0.269 146 S C -0.957 173.647 174.600 0.007 0.000 1.154 146 S CA -0.815 57.388 58.200 0.005 0.000 0.824 146 S CB 3.009 66.209 63.200 -0.001 0.000 1.118 146 S HN 0.155 nan 8.310 nan 0.000 0.462 147 E N -0.103 120.103 120.200 0.009 0.000 2.290 147 E HA 0.453 4.799 4.350 -0.007 0.000 0.274 147 E C -2.289 174.309 176.600 -0.003 0.000 0.889 147 E CA -0.370 56.039 56.400 0.015 0.000 0.760 147 E CB 1.776 31.502 29.700 0.043 0.000 1.206 147 E HN 0.614 nan 8.360 nan 0.000 0.419 148 D N 4.840 125.228 120.400 -0.019 0.000 2.454 148 D HA 0.295 4.930 4.640 -0.007 0.000 0.247 148 D C -0.925 175.326 176.300 -0.083 0.000 1.129 148 D CA -0.391 53.585 54.000 -0.040 0.000 0.877 148 D CB 0.497 41.278 40.800 -0.032 0.000 1.082 148 D HN 0.380 nan 8.370 nan 0.000 0.537 149 I N 4.395 124.914 120.570 -0.086 0.000 2.312 149 I HA 0.205 4.371 4.170 -0.007 0.000 0.291 149 I C 0.875 176.870 176.117 -0.204 0.000 1.031 149 I CA -0.589 60.636 61.300 -0.125 0.000 1.293 149 I CB 0.650 38.612 38.000 -0.063 0.000 1.403 149 I HN 0.041 nan 8.210 nan 0.000 0.484 150 K N 3.382 123.553 120.400 -0.382 0.000 2.416 150 K HA 0.354 4.670 4.320 -0.007 0.000 0.244 150 K C 1.178 177.594 176.600 -0.308 0.000 1.044 150 K CA -0.420 55.599 56.287 -0.446 0.000 0.972 150 K CB 1.019 32.948 32.500 -0.952 0.000 1.286 150 K HN 0.574 nan 8.250 nan 0.000 0.500 151 S N -0.529 115.064 115.700 -0.179 0.000 2.406 151 S HA -0.149 4.317 4.470 -0.007 0.000 0.228 151 S C 1.461 176.101 174.600 0.065 0.000 1.020 151 S CA 1.163 59.365 58.200 0.003 0.000 0.965 151 S CB -0.409 62.868 63.200 0.129 0.000 0.798 151 S HN 0.693 nan 8.310 nan 0.000 0.488 152 Y N -0.317 119.923 120.300 -0.101 0.000 2.672 152 Y HA 0.584 5.130 4.550 -0.007 0.000 0.252 152 Y C -0.127 175.692 175.900 -0.135 0.000 1.132 152 Y CA -1.888 56.153 58.100 -0.098 0.000 1.228 152 Y CB -0.308 38.101 38.460 -0.085 0.000 1.310 152 Y HN 0.368 nan 8.280 nan 0.000 0.549 153 Y N -1.902 118.032 120.300 -0.610 0.000 2.656 153 Y HA 0.838 5.384 4.550 -0.007 0.000 0.334 153 Y C -1.395 174.385 175.900 -0.200 0.000 1.179 153 Y CA -1.659 56.186 58.100 -0.425 0.000 1.050 153 Y CB 1.381 39.578 38.460 -0.437 0.000 1.308 153 Y HN -0.115 nan 8.280 nan 0.000 0.456 154 T N 2.243 116.825 114.554 0.047 0.000 2.886 154 T HA 0.608 4.954 4.350 -0.007 0.000 0.292 154 T C -1.485 173.303 174.700 0.147 0.000 1.012 154 T CA -0.704 61.400 62.100 0.008 0.000 0.982 154 T CB 1.776 70.674 68.868 0.050 0.000 1.018 154 T HN 0.619 nan 8.240 nan 0.000 0.451 155 V N 3.983 123.926 119.914 0.048 0.000 2.417 155 V HA 0.561 4.677 4.120 -0.007 0.000 0.291 155 V C -0.017 176.017 176.094 -0.100 0.000 1.024 155 V CA -0.832 61.420 62.300 -0.081 0.000 0.861 155 V CB 1.483 33.256 31.823 -0.083 0.000 0.985 155 V HN 0.696 nan 8.190 nan 0.000 0.436 156 R N 3.112 123.529 120.500 -0.139 0.000 2.562 156 R HA 0.520 4.855 4.340 -0.007 0.000 0.298 156 R C -0.716 175.524 176.300 -0.099 0.000 0.961 156 R CA -0.680 55.380 56.100 -0.065 0.000 0.881 156 R CB 2.398 32.694 30.300 -0.007 0.000 1.159 156 R HN 0.705 nan 8.270 nan 0.000 0.450 157 Q N 3.714 123.480 119.800 -0.057 0.000 2.303 157 Q HA 0.377 4.713 4.340 -0.007 0.000 0.257 157 Q C -1.155 174.835 176.000 -0.016 0.000 0.941 157 Q CA -0.381 55.396 55.803 -0.042 0.000 0.931 157 Q CB 0.872 29.591 28.738 -0.031 0.000 1.215 157 Q HN 0.479 nan 8.270 nan 0.000 0.437 158 L N 2.539 123.755 121.223 -0.010 0.000 2.322 158 L HA 0.570 4.906 4.340 -0.007 0.000 0.269 158 L C -0.413 176.446 176.870 -0.018 0.000 1.012 158 L CA -0.800 54.028 54.840 -0.020 0.000 0.815 158 L CB 2.002 44.037 42.059 -0.039 0.000 1.295 158 L HN 0.629 nan 8.230 nan 0.000 0.438 159 E N 1.963 122.144 120.200 -0.032 0.000 2.165 159 E HA 0.425 4.771 4.350 -0.007 0.000 0.266 159 E C -1.694 174.890 176.600 -0.027 0.000 0.889 159 E CA -0.797 55.598 56.400 -0.008 0.000 0.756 159 E CB 1.925 31.626 29.700 0.002 0.000 1.131 159 E HN 0.359 nan 8.360 nan 0.000 0.411 160 L N 4.423 125.666 121.223 0.033 0.000 2.287 160 L HA 0.421 4.756 4.340 -0.007 0.000 0.287 160 L C -0.918 176.056 176.870 0.174 0.000 1.022 160 L CA -0.160 54.717 54.840 0.061 0.000 0.814 160 L CB 1.452 43.602 42.059 0.152 0.000 1.217 160 L HN 0.626 nan 8.230 nan 0.000 0.420 161 E N 3.829 124.051 120.200 0.035 0.000 2.176 161 E HA 0.235 4.580 4.350 -0.007 0.000 0.267 161 E C -0.939 175.499 176.600 -0.271 0.000 0.893 161 E CA -0.774 55.606 56.400 -0.034 0.000 0.761 161 E CB 1.041 30.724 29.700 -0.027 0.000 1.133 161 E HN 0.600 nan 8.360 nan 0.000 0.409 162 N N 5.578 123.916 118.700 -0.604 0.000 2.402 162 N HA 0.035 4.771 4.740 -0.007 0.000 0.259 162 N C 0.775 176.088 175.510 -0.328 0.000 1.167 162 N CA 0.152 52.749 53.050 -0.754 0.000 0.949 162 N CB 0.489 38.225 38.487 -1.252 0.000 1.212 162 N HN 0.716 nan 8.380 nan 0.000 0.493 163 L N 2.154 123.245 121.223 -0.221 0.000 2.261 163 L HA -0.167 4.169 4.340 -0.007 0.000 0.216 163 L C 1.835 178.646 176.870 -0.098 0.000 1.114 163 L CA 0.992 55.760 54.840 -0.121 0.000 0.777 163 L CB -0.359 41.650 42.059 -0.084 0.000 0.910 163 L HN 0.487 nan 8.230 nan 0.000 0.440 164 T N -1.420 113.061 114.554 -0.122 0.000 2.770 164 T HA -0.144 4.202 4.350 -0.007 0.000 0.263 164 T C 1.866 176.536 174.700 -0.049 0.000 1.039 164 T CA 1.972 64.027 62.100 -0.075 0.000 1.142 164 T CB -0.209 68.614 68.868 -0.075 0.000 0.868 164 T HN 0.523 nan 8.240 nan 0.000 0.435 165 T N -1.048 113.471 114.554 -0.057 0.000 3.044 165 T HA 0.171 4.516 4.350 -0.007 0.000 0.250 165 T C 1.002 175.707 174.700 0.009 0.000 1.081 165 T CA 0.260 62.361 62.100 0.001 0.000 1.040 165 T CB -0.198 68.704 68.868 0.056 0.000 0.962 165 T HN 0.399 nan 8.240 nan 0.000 0.506 166 Q N 0.981 120.765 119.800 -0.025 0.000 2.406 166 Q HA -0.190 4.146 4.340 -0.007 0.000 0.236 166 Q C -0.277 175.749 176.000 0.043 0.000 0.799 166 Q CA 1.215 57.015 55.803 -0.006 0.000 1.286 166 Q CB -1.275 27.464 28.738 0.002 0.000 1.615 166 Q HN 0.955 nan 8.270 nan 0.000 0.621 167 E N 0.460 120.718 120.200 0.097 0.000 2.313 167 E HA 0.449 4.795 4.350 -0.007 0.000 0.272 167 E C 0.122 176.908 176.600 0.309 0.000 1.038 167 E CA 0.157 56.682 56.400 0.209 0.000 0.863 167 E CB 1.314 31.192 29.700 0.297 0.000 1.060 167 E HN 0.167 nan 8.360 nan 0.000 0.402 168 T N 0.682 115.398 114.554 0.270 0.000 2.908 168 T HA 0.664 5.009 4.350 -0.007 0.000 0.290 168 T C -0.269 174.571 174.700 0.232 0.000 1.034 168 T CA -1.117 61.139 62.100 0.260 0.000 1.010 168 T CB 1.666 70.611 68.868 0.127 0.000 1.068 168 T HN 0.538 nan 8.240 nan 0.000 0.481 169 R N 0.467 121.102 120.500 0.226 0.000 2.725 169 R HA 0.453 4.789 4.340 -0.007 0.000 0.277 169 R C -0.972 175.369 176.300 0.068 0.000 0.987 169 R CA -0.896 55.258 56.100 0.091 0.000 0.901 169 R CB 2.379 32.672 30.300 -0.012 0.000 1.207 169 R HN 0.872 nan 8.270 nan 0.000 0.463 170 E N 3.560 123.776 120.200 0.027 0.000 2.229 170 E HA 0.189 4.535 4.350 -0.007 0.000 0.283 170 E C -0.608 175.999 176.600 0.013 0.000 1.030 170 E CA -0.420 55.990 56.400 0.017 0.000 0.836 170 E CB 0.678 30.381 29.700 0.006 0.000 1.068 170 E HN 0.284 nan 8.360 nan 0.000 0.401 171 I N 5.753 126.347 120.570 0.040 0.000 2.404 171 I HA 0.266 4.432 4.170 -0.007 0.000 0.293 171 I C -0.173 175.981 176.117 0.061 0.000 0.992 171 I CA -0.823 60.528 61.300 0.085 0.000 1.149 171 I CB 1.167 39.289 38.000 0.205 0.000 1.315 171 I HN 0.629 nan 8.210 nan 0.000 0.446 172 L N 5.656 126.908 121.223 0.049 0.000 2.275 172 L HA 0.378 4.714 4.340 -0.007 0.000 0.288 172 L C 0.147 176.978 176.870 -0.066 0.000 1.046 172 L CA -0.379 54.411 54.840 -0.085 0.000 0.805 172 L CB 0.919 42.925 42.059 -0.088 0.000 1.193 172 L HN 0.524 nan 8.230 nan 0.000 0.426 173 H N 4.229 123.099 119.070 -0.334 0.000 2.511 173 H HA 0.365 4.917 4.556 -0.007 0.000 0.328 173 H C -1.528 173.560 175.328 -0.399 0.000 1.044 173 H CA -0.608 55.308 56.048 -0.220 0.000 1.212 173 H CB 1.069 30.692 29.762 -0.232 0.000 1.428 173 H HN 0.373 nan 8.280 nan 0.000 0.483 174 F N 4.458 124.263 119.950 -0.241 0.000 2.375 174 F HA 0.189 4.712 4.527 -0.007 0.000 0.361 174 F C 0.364 176.191 175.800 0.045 0.000 1.117 174 F CA -0.592 57.378 58.000 -0.050 0.000 1.037 174 F CB 0.846 39.762 39.000 -0.140 0.000 1.192 174 F HN 0.543 nan 8.300 nan 0.000 0.452 175 H N 3.906 123.064 119.070 0.147 0.000 2.673 175 H HA 0.213 4.765 4.556 -0.007 0.000 0.293 175 H C -1.341 174.094 175.328 0.180 0.000 1.065 175 H CA -0.897 55.174 56.048 0.038 0.000 1.236 175 H CB 0.689 30.424 29.762 -0.046 0.000 1.389 175 H HN 0.624 nan 8.280 nan 0.000 0.481 176 Y N 4.659 124.985 120.300 0.043 0.000 2.436 176 Y HA 0.020 4.566 4.550 -0.007 0.000 0.343 176 Y C 1.108 176.963 175.900 -0.076 0.000 1.008 176 Y CA 0.110 58.081 58.100 -0.215 0.000 1.241 176 Y CB 1.014 39.137 38.460 -0.562 0.000 1.153 176 Y HN 0.700 nan 8.280 nan 0.000 0.521 177 T N -1.687 112.904 114.554 0.061 0.000 3.054 177 T HA 0.033 4.378 4.350 -0.007 0.000 0.255 177 T C 0.834 175.649 174.700 0.193 0.000 1.035 177 T CA 0.591 62.698 62.100 0.013 0.000 0.941 177 T CB -0.229 68.541 68.868 -0.163 0.000 1.026 177 T HN 0.622 nan 8.240 nan 0.000 0.533 178 T N -2.631 112.153 114.554 0.384 0.000 3.252 178 T HA 0.254 4.600 4.350 -0.007 0.000 0.286 178 T C -0.586 174.347 174.700 0.387 0.000 1.013 178 T CA -0.748 61.551 62.100 0.330 0.000 0.914 178 T CB -0.295 68.727 68.868 0.257 0.000 1.131 178 T HN 0.361 nan 8.240 nan 0.000 0.529 179 W N 4.205 125.599 121.300 0.157 0.000 2.288 179 W HA 0.518 5.173 4.660 -0.008 0.000 0.325 179 W C -3.095 173.386 176.519 -0.062 0.000 1.019 179 W CA -3.503 53.789 57.345 -0.087 0.000 1.403 179 W CB 0.919 30.134 29.460 -0.408 0.000 1.226 179 W HN 0.060 nan 8.180 nan 0.000 0.391 180 P HA -0.058 nan 4.420 nan 0.000 0.268 180 P C -0.158 177.232 177.300 0.150 0.000 1.205 180 P CA 0.309 63.523 63.100 0.190 0.000 0.771 180 P CB 0.741 32.526 31.700 0.141 0.000 0.858 181 D N 2.129 122.592 120.400 0.104 0.000 2.458 181 D HA -0.012 4.624 4.640 -0.007 0.000 0.243 181 D C 0.294 176.751 176.300 0.261 0.000 1.146 181 D CA 0.310 54.373 54.000 0.105 0.000 0.877 181 D CB -0.352 40.556 40.800 0.180 0.000 1.176 181 D HN 0.322 nan 8.370 nan 0.000 0.461 182 F N -0.062 119.846 119.950 -0.071 0.000 2.953 182 F HA -0.193 4.329 4.527 -0.008 0.000 0.292 182 F C 0.977 176.767 175.800 -0.017 0.000 0.747 182 F CA 1.043 59.012 58.000 -0.052 0.000 1.222 182 F CB -1.401 37.570 39.000 -0.048 0.000 1.457 182 F HN 0.394 nan 8.300 nan 0.000 0.383 183 G N -0.657 108.229 108.800 0.144 0.000 3.016 183 G HA2 0.759 4.715 3.960 -0.007 0.000 0.270 183 G HA3 0.759 4.715 3.960 -0.007 0.000 0.270 183 G C -0.708 174.293 174.900 0.169 0.000 1.352 183 G CA -0.106 45.071 45.100 0.129 0.000 1.060 183 G HN 0.681 nan 8.290 nan 0.000 0.538 184 V N -2.923 116.937 119.914 -0.091 0.000 2.960 184 V HA 0.774 4.890 4.120 -0.007 0.000 0.315 184 V C -2.730 172.783 176.094 -0.969 0.000 1.087 184 V CA -2.533 59.432 62.300 -0.558 0.000 0.982 184 V CB 1.679 33.184 31.823 -0.529 0.000 1.039 184 V HN 0.537 nan 8.190 nan 0.000 0.437 185 P HA 0.215 nan 4.420 nan 0.000 0.269 185 P C 0.486 177.446 177.300 -0.568 0.000 1.217 185 P CA 0.035 62.405 63.100 -1.217 0.000 0.783 185 P CB 0.467 31.392 31.700 -1.292 0.000 0.898 186 E N -0.592 119.444 120.200 -0.274 0.000 2.209 186 E HA -0.070 4.276 4.350 -0.007 0.000 0.196 186 E C 0.489 177.053 176.600 -0.060 0.000 0.993 186 E CA 1.033 57.351 56.400 -0.136 0.000 0.819 186 E CB 0.059 29.695 29.700 -0.108 0.000 0.745 186 E HN 0.310 nan 8.360 nan 0.000 0.477 187 S N -2.070 113.624 115.700 -0.010 0.000 2.558 187 S HA 0.190 4.655 4.470 -0.007 0.000 0.277 187 S C -2.469 172.244 174.600 0.188 0.000 1.143 187 S CA -1.381 56.867 58.200 0.080 0.000 0.865 187 S CB 1.207 64.405 63.200 -0.003 0.000 1.102 187 S HN -0.299 nan 8.310 nan 0.000 0.454 188 P HA -0.086 nan 4.420 nan 0.000 0.215 188 P C 1.493 178.693 177.300 -0.167 0.000 1.157 188 P CA 2.332 65.320 63.100 -0.186 0.000 0.874 188 P CB -0.062 31.426 31.700 -0.355 0.000 0.790 189 A N 0.148 122.856 122.820 -0.186 0.000 1.873 189 A HA -0.262 4.054 4.320 -0.007 0.000 0.218 189 A C 2.429 179.945 177.584 -0.113 0.000 1.193 189 A CA 3.024 54.918 52.037 -0.237 0.000 0.629 189 A CB -1.757 17.254 19.000 0.019 0.000 0.826 189 A HN 0.371 nan 8.150 nan 0.000 0.447 190 S N -1.381 114.298 115.700 -0.036 0.000 2.402 190 S HA -0.140 4.326 4.470 -0.007 0.000 0.229 190 S C 1.825 176.544 174.600 0.198 0.000 1.021 190 S CA 1.354 59.534 58.200 -0.033 0.000 0.974 190 S CB -0.726 62.227 63.200 -0.411 0.000 0.800 190 S HN 0.597 nan 8.310 nan 0.000 0.484 191 F N 2.329 122.323 119.950 0.073 0.000 2.146 191 F HA 0.162 4.685 4.527 -0.006 0.000 0.298 191 F C 1.888 177.770 175.800 0.136 0.000 1.096 191 F CA 1.119 59.221 58.000 0.169 0.000 1.275 191 F CB -0.295 38.755 39.000 0.083 0.000 1.008 191 F HN 0.124 nan 8.300 nan 0.000 0.480 192 L N 0.294 121.462 121.223 -0.092 0.000 2.093 192 L HA -0.197 4.139 4.340 -0.007 0.000 0.208 192 L C 2.210 178.976 176.870 -0.172 0.000 1.085 192 L CA 1.473 56.097 54.840 -0.360 0.000 0.755 192 L CB -0.892 40.471 42.059 -1.161 0.000 0.904 192 L HN 0.252 nan 8.230 nan 0.000 0.435 193 N N 0.463 119.131 118.700 -0.054 0.000 2.104 193 N HA -0.284 4.452 4.740 -0.007 0.000 0.190 193 N C 1.778 177.316 175.510 0.047 0.000 1.024 193 N CA 1.549 54.675 53.050 0.127 0.000 0.853 193 N CB -0.240 38.394 38.487 0.245 0.000 1.008 193 N HN 0.257 nan 8.380 nan 0.000 0.424 194 F N 0.252 120.112 119.950 -0.149 0.000 2.146 194 F HA -0.034 4.489 4.527 -0.007 0.000 0.298 194 F C 1.989 177.632 175.800 -0.262 0.000 1.096 194 F CA 0.792 58.591 58.000 -0.335 0.000 1.275 194 F CB -0.534 38.367 39.000 -0.164 0.000 1.008 194 F HN 0.154 nan 8.300 nan 0.000 0.480 195 L N -0.078 121.013 121.223 -0.220 0.000 2.012 195 L HA -0.206 4.130 4.340 -0.007 0.000 0.210 195 L C 2.027 178.682 176.870 -0.358 0.000 1.073 195 L CA 2.009 56.637 54.840 -0.354 0.000 0.748 195 L CB -1.401 40.348 42.059 -0.516 0.000 0.891 195 L HN 0.143 nan 8.230 nan 0.000 0.431 196 F N -0.064 119.700 119.950 -0.310 0.000 2.293 196 F HA -0.133 4.389 4.527 -0.007 0.000 0.300 196 F C 2.455 178.107 175.800 -0.246 0.000 1.086 196 F CA 1.441 59.300 58.000 -0.236 0.000 1.375 196 F CB -0.528 38.368 39.000 -0.172 0.000 1.045 196 F HN 0.109 nan 8.300 nan 0.000 0.516 197 K N 0.430 120.725 120.400 -0.175 0.000 2.057 197 K HA -0.112 4.203 4.320 -0.007 0.000 0.207 197 K C 1.949 178.278 176.600 -0.452 0.000 1.049 197 K CA 1.200 57.347 56.287 -0.232 0.000 0.931 197 K CB -0.509 31.813 32.500 -0.297 0.000 0.714 197 K HN 0.084 nan 8.250 nan 0.000 0.440 198 V N 0.835 120.256 119.914 -0.822 0.000 2.307 198 V HA -0.223 3.892 4.120 -0.007 0.000 0.245 198 V C 2.303 178.075 176.094 -0.538 0.000 1.045 198 V CA 1.950 63.580 62.300 -1.117 0.000 1.024 198 V CB -0.461 30.814 31.823 -0.914 0.000 0.651 198 V HN 0.309 nan 8.190 nan 0.000 0.449 199 R N 0.050 120.312 120.500 -0.397 0.000 2.091 199 R HA -0.189 4.147 4.340 -0.007 0.000 0.238 199 R C 2.197 178.405 176.300 -0.154 0.000 1.136 199 R CA 1.805 57.739 56.100 -0.278 0.000 0.959 199 R CB -0.329 29.731 30.300 -0.400 0.000 0.856 199 R HN 0.626 nan 8.270 nan 0.000 0.437 200 E N 0.192 120.322 120.200 -0.115 0.000 2.418 200 E HA -0.091 4.255 4.350 -0.007 0.000 0.197 200 E C 1.668 178.282 176.600 0.024 0.000 1.026 200 E CA 1.100 57.492 56.400 -0.013 0.000 0.862 200 E CB 0.132 29.849 29.700 0.030 0.000 0.799 200 E HN 0.348 nan 8.360 nan 0.000 0.518 201 S N -0.765 114.947 115.700 0.019 0.000 2.562 201 S HA 0.119 4.585 4.470 -0.007 0.000 0.221 201 S C 1.713 176.368 174.600 0.091 0.000 0.975 201 S CA 0.420 58.691 58.200 0.118 0.000 0.918 201 S CB 0.350 63.747 63.200 0.329 0.000 0.772 201 S HN 0.342 nan 8.310 nan 0.000 0.531 202 G N 0.770 109.601 108.800 0.052 0.000 2.179 202 G HA2 -0.322 3.633 3.960 -0.007 0.000 0.260 202 G HA3 -0.322 3.633 3.960 -0.007 0.000 0.260 202 G C 0.997 175.968 174.900 0.120 0.000 0.977 202 G CA 0.472 45.631 45.100 0.098 0.000 0.641 202 G HN 0.588 nan 8.290 nan 0.000 0.533 203 S N -0.303 115.421 115.700 0.040 0.000 2.440 203 S HA 0.067 4.532 4.470 -0.007 0.000 0.238 203 S C 1.940 176.553 174.600 0.023 0.000 1.010 203 S CA 1.280 59.490 58.200 0.016 0.000 0.972 203 S CB -0.100 63.131 63.200 0.051 0.000 0.774 203 S HN 0.517 nan 8.310 nan 0.000 0.501 204 L N 1.001 122.223 121.223 -0.002 0.000 2.640 204 L HA 0.206 4.542 4.340 -0.007 0.000 0.230 204 L C 0.267 177.115 176.870 -0.038 0.000 1.123 204 L CA -0.201 54.615 54.840 -0.040 0.000 0.900 204 L CB 0.131 42.144 42.059 -0.078 0.000 1.146 204 L HN 0.084 nan 8.230 nan 0.000 0.484 205 S N 1.224 116.943 115.700 0.033 0.000 2.585 205 S HA 0.115 4.580 4.470 -0.007 0.000 0.273 205 S C -1.342 173.231 174.600 -0.045 0.000 1.339 205 S CA -0.909 57.288 58.200 -0.005 0.000 1.028 205 S CB 0.661 63.867 63.200 0.010 0.000 0.906 205 S HN 0.071 nan 8.310 nan 0.000 0.528 206 P HA -0.077 nan 4.420 nan 0.000 0.229 206 P C 1.020 178.243 177.300 -0.128 0.000 1.160 206 P CA 0.668 63.710 63.100 -0.097 0.000 0.777 206 P CB 0.104 31.752 31.700 -0.087 0.000 0.814 207 E N -0.579 119.493 120.200 -0.213 0.000 2.482 207 E HA -0.103 4.242 4.350 -0.007 0.000 0.196 207 E C 0.175 176.549 176.600 -0.377 0.000 1.047 207 E CA 0.643 56.865 56.400 -0.298 0.000 0.869 207 E CB -0.568 28.918 29.700 -0.357 0.000 0.836 207 E HN 0.369 nan 8.360 nan 0.000 0.520 208 H N 0.179 119.214 119.070 -0.058 0.000 2.651 208 H HA 0.518 5.069 4.556 -0.007 0.000 0.353 208 H C 0.526 175.809 175.328 -0.076 0.000 1.178 208 H CA -0.253 55.757 56.048 -0.065 0.000 1.224 208 H CB 1.170 30.902 29.762 -0.051 0.000 1.702 208 H HN 0.115 nan 8.280 nan 0.000 0.550 209 G N 0.698 109.536 108.800 0.064 0.000 2.667 209 G HA2 0.186 4.141 3.960 -0.007 0.000 0.250 209 G HA3 0.186 4.141 3.960 -0.007 0.000 0.250 209 G C -2.393 172.494 174.900 -0.022 0.000 1.212 209 G CA -0.873 44.218 45.100 -0.013 0.000 0.874 209 G HN 0.318 nan 8.290 nan 0.000 0.561 210 P HA 0.115 nan 4.420 nan 0.000 0.268 210 P C 0.298 177.572 177.300 -0.043 0.000 1.204 210 P CA -0.413 62.641 63.100 -0.075 0.000 0.768 210 P CB 0.984 32.634 31.700 -0.083 0.000 0.842 211 V N 5.050 124.951 119.914 -0.021 0.000 2.763 211 V HA -0.006 4.109 4.120 -0.007 0.000 0.306 211 V C -0.104 176.020 176.094 0.049 0.000 1.059 211 V CA 0.127 62.447 62.300 0.033 0.000 1.138 211 V CB 0.606 32.480 31.823 0.085 0.000 0.940 211 V HN 0.170 nan 8.190 nan 0.000 0.489 212 V N 7.614 127.544 119.914 0.026 0.000 2.385 212 V HA 0.338 4.454 4.120 -0.007 0.000 0.269 212 V C 0.009 176.140 176.094 0.062 0.000 1.043 212 V CA -0.246 62.061 62.300 0.012 0.000 0.906 212 V CB 1.318 33.089 31.823 -0.086 0.000 0.995 212 V HN 0.672 nan 8.190 nan 0.000 0.467 213 V N 5.842 125.785 119.914 0.050 0.000 2.459 213 V HA 0.657 4.773 4.120 -0.007 0.000 0.295 213 V C -0.441 175.666 176.094 0.022 0.000 1.029 213 V CA -0.575 61.702 62.300 -0.039 0.000 0.874 213 V CB 1.616 33.389 31.823 -0.083 0.000 0.985 213 V HN 1.170 nan 8.190 nan 0.000 0.438 214 H N 2.037 121.045 119.070 -0.104 0.000 3.037 214 H HA 0.803 5.354 4.556 -0.007 0.000 0.355 214 H C -0.271 174.975 175.328 -0.136 0.000 1.263 214 H CA -0.365 55.623 56.048 -0.100 0.000 1.129 214 H CB 1.332 31.052 29.762 -0.071 0.000 1.861 214 H HN 0.731 nan 8.280 nan 0.000 0.546 215 C N 0.149 119.409 119.300 -0.066 0.000 3.911 215 C HA 0.612 5.067 4.460 -0.007 0.000 0.140 215 C C 2.033 177.117 174.990 0.158 0.000 2.815 215 C CA 0.240 59.203 59.018 -0.092 0.000 1.876 215 C CB 0.811 28.403 27.740 -0.246 0.000 3.563 215 C HN 0.834 nan 8.230 nan 0.000 0.435 216 S N 0.379 116.137 115.700 0.097 0.000 2.356 216 S HA 0.150 4.616 4.470 -0.007 0.000 0.219 216 S C 1.897 176.659 174.600 0.271 0.000 1.036 216 S CA 1.491 59.811 58.200 0.200 0.000 0.965 216 S CB -0.712 62.640 63.200 0.253 0.000 0.864 216 S HN 0.988 nan 8.310 nan 0.000 0.471 217 A N -0.456 122.500 122.820 0.226 0.000 2.044 217 A HA 0.508 4.824 4.320 -0.007 0.000 0.213 217 A C 1.632 179.258 177.584 0.071 0.000 1.169 217 A CA 0.991 53.160 52.037 0.219 0.000 0.724 217 A CB -0.773 18.212 19.000 -0.025 0.000 0.840 217 A HN 1.380 nan 8.150 nan 0.000 0.463 218 G N -0.315 108.486 108.800 0.002 0.000 2.137 218 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.237 218 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.237 218 G C 0.659 175.517 174.900 -0.069 0.000 1.002 218 G CA 0.738 45.822 45.100 -0.026 0.000 0.702 218 G HN 1.292 nan 8.290 nan 0.000 0.515 219 I N -4.540 115.961 120.570 -0.114 0.000 4.530 219 I HA 0.471 4.637 4.170 -0.007 0.000 0.318 219 I C 1.856 177.878 176.117 -0.158 0.000 1.257 219 I CA 0.859 62.090 61.300 -0.114 0.000 1.301 219 I CB -0.233 37.712 38.000 -0.092 0.000 1.297 219 I HN 0.057 nan 8.210 nan 0.000 0.451 220 G N 1.786 110.428 108.800 -0.263 0.000 2.572 220 G HA2 0.026 3.982 3.960 -0.007 0.000 0.214 220 G HA3 0.026 3.982 3.960 -0.007 0.000 0.214 220 G C 1.648 176.344 174.900 -0.341 0.000 1.246 220 G CA 0.331 45.234 45.100 -0.329 0.000 0.835 220 G HN 0.167 nan 8.290 nan 0.000 0.551 221 R N 0.557 120.726 120.500 -0.552 0.000 2.075 221 R HA 0.005 4.341 4.340 -0.007 0.000 0.232 221 R C 3.011 178.976 176.300 -0.558 0.000 1.126 221 R CA 1.416 56.960 56.100 -0.927 0.000 0.963 221 R CB -0.368 28.983 30.300 -1.581 0.000 0.858 221 R HN 0.293 nan 8.270 nan 0.000 0.435 222 S N 0.176 115.651 115.700 -0.376 0.000 2.359 222 S HA -0.141 4.325 4.470 -0.007 0.000 0.224 222 S C 2.079 176.644 174.600 -0.059 0.000 1.035 222 S CA 1.421 59.507 58.200 -0.189 0.000 1.018 222 S CB -0.593 62.514 63.200 -0.156 0.000 0.876 222 S HN 0.633 nan 8.310 nan 0.000 0.448 223 G N 1.311 110.062 108.800 -0.081 0.000 2.421 223 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.216 223 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.216 223 G C 1.470 176.386 174.900 0.028 0.000 1.171 223 G CA 1.545 46.629 45.100 -0.025 0.000 0.775 223 G HN 0.498 nan 8.290 nan 0.000 0.543 224 T N 0.651 115.236 114.554 0.052 0.000 2.746 224 T HA -0.137 4.209 4.350 -0.007 0.000 0.267 224 T C 1.923 176.774 174.700 0.252 0.000 1.039 224 T CA 1.222 63.411 62.100 0.148 0.000 1.142 224 T CB -0.297 68.731 68.868 0.267 0.000 0.866 224 T HN 0.279 nan 8.240 nan 0.000 0.444 225 F N 1.217 121.303 119.950 0.227 0.000 2.075 225 F HA -0.159 4.363 4.527 -0.007 0.000 0.297 225 F C 2.481 178.361 175.800 0.133 0.000 1.113 225 F CA 0.968 59.205 58.000 0.394 0.000 1.218 225 F CB -0.635 38.532 39.000 0.280 0.000 0.984 225 F HN 0.148 nan 8.300 nan 0.000 0.472 226 C N 0.260 119.616 119.300 0.093 0.000 2.432 226 C HA -0.139 4.317 4.460 -0.007 0.000 0.277 226 C C 2.641 177.474 174.990 -0.262 0.000 1.249 226 C CA 0.884 59.671 59.018 -0.385 0.000 1.725 226 C CB -1.458 25.929 27.740 -0.588 0.000 2.028 226 C HN 0.660 nan 8.230 nan 0.000 0.477 227 L N 2.072 123.238 121.223 -0.096 0.000 1.990 227 L HA -0.121 4.215 4.340 -0.007 0.000 0.213 227 L C 2.611 179.460 176.870 -0.036 0.000 1.072 227 L CA 2.537 57.355 54.840 -0.036 0.000 0.755 227 L CB -1.057 41.007 42.059 0.009 0.000 0.889 227 L HN 0.293 nan 8.230 nan 0.000 0.432 228 A N -0.808 121.994 122.820 -0.030 0.000 1.883 228 A HA -0.320 3.996 4.320 -0.007 0.000 0.217 228 A C 2.109 179.676 177.584 -0.028 0.000 1.186 228 A CA 2.091 54.118 52.037 -0.016 0.000 0.624 228 A CB -1.200 17.843 19.000 0.071 0.000 0.822 228 A HN 0.628 nan 8.150 nan 0.000 0.444 229 D N -1.293 119.042 120.400 -0.108 0.000 2.104 229 D HA -0.124 4.512 4.640 -0.007 0.000 0.194 229 D C 1.941 178.246 176.300 0.007 0.000 0.994 229 D CA 2.072 56.001 54.000 -0.118 0.000 0.830 229 D CB -0.190 40.495 40.800 -0.191 0.000 0.959 229 D HN 0.351 nan 8.370 nan 0.000 0.452 230 T N -0.985 113.610 114.554 0.067 0.000 2.746 230 T HA -0.153 4.193 4.350 -0.007 0.000 0.267 230 T C 2.174 176.905 174.700 0.052 0.000 1.039 230 T CA 1.169 63.334 62.100 0.109 0.000 1.142 230 T CB -0.591 68.367 68.868 0.150 0.000 0.866 230 T HN 0.312 nan 8.240 nan 0.000 0.444 231 C N 0.938 120.251 119.300 0.023 0.000 2.429 231 C HA 0.051 4.507 4.460 -0.007 0.000 0.277 231 C C 2.681 177.685 174.990 0.023 0.000 1.262 231 C CA 0.409 59.432 59.018 0.008 0.000 1.733 231 C CB -1.346 26.376 27.740 -0.030 0.000 2.010 231 C HN 0.520 nan 8.230 nan 0.000 0.483 232 L N -0.090 121.153 121.223 0.032 0.000 2.093 232 L HA -0.127 4.208 4.340 -0.007 0.000 0.208 232 L C 2.508 179.416 176.870 0.063 0.000 1.085 232 L CA 0.834 55.715 54.840 0.069 0.000 0.755 232 L CB -0.624 41.495 42.059 0.100 0.000 0.904 232 L HN 0.302 nan 8.230 nan 0.000 0.435 233 L N -0.205 121.039 121.223 0.035 0.000 2.046 233 L HA -0.188 4.148 4.340 -0.007 0.000 0.208 233 L C 2.311 179.201 176.870 0.032 0.000 1.077 233 L CA 1.684 56.540 54.840 0.027 0.000 0.747 233 L CB -0.402 41.664 42.059 0.011 0.000 0.896 233 L HN 0.090 nan 8.230 nan 0.000 0.432 234 L N -1.319 119.924 121.223 0.034 0.000 2.012 234 L HA -0.278 4.058 4.340 -0.007 0.000 0.210 234 L C 2.647 179.536 176.870 0.032 0.000 1.073 234 L CA 2.010 56.869 54.840 0.032 0.000 0.748 234 L CB -0.494 41.584 42.059 0.033 0.000 0.891 234 L HN 0.403 nan 8.230 nan 0.000 0.431 235 M N -0.440 119.183 119.600 0.038 0.000 2.149 235 M HA -0.255 4.221 4.480 -0.007 0.000 0.261 235 M C 1.780 178.107 176.300 0.044 0.000 1.064 235 M CA 1.876 57.200 55.300 0.041 0.000 1.102 235 M CB -0.170 32.461 32.600 0.051 0.000 1.369 235 M HN 0.176 nan 8.290 nan 0.000 0.408 236 D N 0.395 120.827 120.400 0.054 0.000 2.117 236 D HA -0.174 4.462 4.640 -0.007 0.000 0.198 236 D C 1.841 178.160 176.300 0.031 0.000 0.982 236 D CA 1.188 55.220 54.000 0.053 0.000 0.828 236 D CB -0.039 40.803 40.800 0.070 0.000 0.967 236 D HN 0.237 nan 8.370 nan 0.000 0.464 237 K N 0.590 121.005 120.400 0.026 0.000 2.097 237 K HA -0.055 4.261 4.320 -0.007 0.000 0.206 237 K C 1.754 178.362 176.600 0.014 0.000 1.049 237 K CA 1.313 57.610 56.287 0.016 0.000 0.933 237 K CB 0.033 32.542 32.500 0.015 0.000 0.717 237 K HN 0.061 nan 8.250 nan 0.000 0.442 238 R N -0.237 120.273 120.500 0.017 0.000 2.365 238 R HA 0.210 4.545 4.340 -0.007 0.000 0.223 238 R C -0.235 176.072 176.300 0.012 0.000 0.899 238 R CA -0.160 55.948 56.100 0.014 0.000 1.059 238 R CB 0.466 30.776 30.300 0.016 0.000 1.086 238 R HN -0.073 nan 8.270 nan 0.000 0.522 239 K N 1.897 122.306 120.400 0.015 0.000 3.071 239 K HA -0.188 4.128 4.320 -0.007 0.000 0.262 239 K C -0.799 175.810 176.600 0.014 0.000 0.977 239 K CA 0.936 57.231 56.287 0.012 0.000 0.721 239 K CB -1.352 31.149 32.500 0.002 0.000 1.293 239 K HN 0.283 nan 8.250 nan 0.000 0.475 240 D N -0.650 119.761 120.400 0.019 0.000 2.363 240 D HA 0.265 4.901 4.640 -0.007 0.000 0.258 240 D C -1.851 174.463 176.300 0.024 0.000 1.259 240 D CA -2.113 51.898 54.000 0.019 0.000 0.921 240 D CB 1.285 42.096 40.800 0.017 0.000 1.201 240 D HN -0.157 nan 8.370 nan 0.000 0.524 241 P HA -0.118 nan 4.420 nan 0.000 0.217 241 P C 1.200 178.516 177.300 0.028 0.000 1.151 241 P CA 0.939 64.057 63.100 0.029 0.000 0.849 241 P CB 0.384 32.102 31.700 0.031 0.000 0.787 242 S N -0.811 114.906 115.700 0.028 0.000 2.515 242 S HA -0.072 4.394 4.470 -0.007 0.000 0.231 242 S C 1.841 176.458 174.600 0.029 0.000 0.987 242 S CA 1.221 59.440 58.200 0.031 0.000 0.936 242 S CB -0.831 62.386 63.200 0.030 0.000 0.766 242 S HN 0.326 nan 8.310 nan 0.000 0.528 243 S N 0.535 116.250 115.700 0.025 0.000 2.527 243 S HA 0.094 4.560 4.470 -0.007 0.000 0.222 243 S C 0.525 175.140 174.600 0.025 0.000 0.985 243 S CA -0.211 58.004 58.200 0.025 0.000 0.921 243 S CB -0.247 62.966 63.200 0.023 0.000 0.772 243 S HN 0.149 nan 8.310 nan 0.000 0.529 244 V N 3.044 122.971 119.914 0.022 0.000 2.385 244 V HA 0.364 4.480 4.120 -0.007 0.000 0.269 244 V C -0.315 175.785 176.094 0.010 0.000 1.043 244 V CA -0.697 61.612 62.300 0.015 0.000 0.906 244 V CB 1.161 32.986 31.823 0.004 0.000 0.995 244 V HN 0.295 nan 8.190 nan 0.000 0.467 245 D N 4.656 125.066 120.400 0.017 0.000 2.485 245 D HA 0.328 4.964 4.640 -0.007 0.000 0.221 245 D C 1.083 177.388 176.300 0.009 0.000 1.112 245 D CA -0.257 53.758 54.000 0.026 0.000 0.911 245 D CB 1.054 41.879 40.800 0.043 0.000 1.019 245 D HN 0.457 nan 8.370 nan 0.000 0.516 246 I N 2.593 123.131 120.570 -0.054 0.000 2.194 246 I HA -0.318 3.847 4.170 -0.007 0.000 0.246 246 I C 2.249 178.367 176.117 0.002 0.000 1.093 246 I CA 1.093 62.324 61.300 -0.116 0.000 1.355 246 I CB 0.028 37.760 38.000 -0.448 0.000 1.046 246 I HN 0.266 nan 8.210 nan 0.000 0.413 247 K N 0.581 121.030 120.400 0.081 0.000 2.097 247 K HA -0.177 4.139 4.320 -0.007 0.000 0.205 247 K C 2.175 178.835 176.600 0.100 0.000 1.050 247 K CA 1.032 57.402 56.287 0.138 0.000 0.938 247 K CB -0.147 32.459 32.500 0.177 0.000 0.718 247 K HN 0.237 nan 8.250 nan 0.000 0.442 248 K N 1.026 121.474 120.400 0.079 0.000 2.057 248 K HA -0.104 4.212 4.320 -0.007 0.000 0.206 248 K C 2.020 178.668 176.600 0.080 0.000 1.050 248 K CA 0.937 57.267 56.287 0.071 0.000 0.935 248 K CB 0.093 32.629 32.500 0.060 0.000 0.715 248 K HN -0.077 nan 8.250 nan 0.000 0.439 249 V N 1.601 121.559 119.914 0.073 0.000 2.295 249 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 249 V C 2.240 178.398 176.094 0.105 0.000 1.049 249 V CA 1.456 63.807 62.300 0.085 0.000 1.024 249 V CB -0.499 31.358 31.823 0.058 0.000 0.648 249 V HN 0.331 nan 8.190 nan 0.000 0.447 250 L N -0.125 121.156 121.223 0.097 0.000 2.013 250 L HA -0.193 4.143 4.340 -0.007 0.000 0.212 250 L C 2.239 179.186 176.870 0.127 0.000 1.073 250 L CA 1.936 56.845 54.840 0.115 0.000 0.753 250 L CB -0.752 41.385 42.059 0.130 0.000 0.890 250 L HN 0.210 nan 8.230 nan 0.000 0.432 251 L N -0.711 120.579 121.223 0.111 0.000 2.042 251 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 251 L C 2.587 179.526 176.870 0.116 0.000 1.076 251 L CA 1.550 56.448 54.840 0.097 0.000 0.749 251 L CB -0.526 41.576 42.059 0.071 0.000 0.893 251 L HN 0.376 nan 8.230 nan 0.000 0.432 252 E N 0.379 120.660 120.200 0.135 0.000 2.077 252 E HA -0.241 4.105 4.350 -0.007 0.000 0.193 252 E C 2.224 179.001 176.600 0.295 0.000 0.989 252 E CA 1.583 58.091 56.400 0.180 0.000 0.800 252 E CB -0.153 29.659 29.700 0.186 0.000 0.746 252 E HN 0.312 nan 8.360 nan 0.000 0.452 253 M N -0.350 119.425 119.600 0.292 0.000 2.159 253 M HA -0.118 4.358 4.480 -0.007 0.000 0.263 253 M C 2.222 178.745 176.300 0.372 0.000 1.063 253 M CA 1.456 56.977 55.300 0.369 0.000 1.110 253 M CB -0.166 32.564 32.600 0.217 0.000 1.374 253 M HN -0.001 nan 8.290 nan 0.000 0.411 254 R N 0.152 120.803 120.500 0.253 0.000 2.357 254 R HA -0.069 4.267 4.340 -0.007 0.000 0.202 254 R C 1.625 178.119 176.300 0.324 0.000 1.047 254 R CA 0.652 56.905 56.100 0.255 0.000 1.034 254 R CB -0.052 30.352 30.300 0.173 0.000 0.875 254 R HN 0.364 nan 8.270 nan 0.000 0.473 255 K N -0.813 119.710 120.400 0.205 0.000 2.365 255 K HA -0.051 4.265 4.320 -0.007 0.000 0.199 255 K C 0.684 177.382 176.600 0.163 0.000 1.045 255 K CA 0.940 57.292 56.287 0.109 0.000 0.962 255 K CB 0.237 32.585 32.500 -0.254 0.000 0.759 255 K HN 0.125 nan 8.250 nan 0.000 0.469 256 F N -0.238 120.002 119.950 0.484 0.000 2.694 256 F HA 0.251 4.773 4.527 -0.007 0.000 0.292 256 F C 0.617 176.561 175.800 0.239 0.000 1.121 256 F CA -0.351 57.860 58.000 0.352 0.000 1.352 256 F CB 0.671 39.792 39.000 0.201 0.000 1.107 256 F HN -0.240 nan 8.300 nan 0.000 0.597 257 R N 1.096 121.799 120.500 0.338 0.000 2.566 257 R HA 0.420 4.755 4.340 -0.007 0.000 0.271 257 R C -0.891 175.371 176.300 -0.064 0.000 1.071 257 R CA -0.735 55.309 56.100 -0.094 0.000 0.915 257 R CB 1.448 31.729 30.300 -0.033 0.000 1.228 257 R HN 0.109 nan 8.270 nan 0.000 0.449 258 M N 2.080 121.465 119.600 -0.359 0.000 2.248 258 M HA 0.389 4.865 4.480 -0.007 0.000 0.337 258 M C 0.893 177.186 176.300 -0.013 0.000 1.121 258 M CA 1.227 56.490 55.300 -0.062 0.000 1.155 258 M CB 0.825 33.359 32.600 -0.109 0.000 1.514 258 M HN 0.821 nan 8.290 nan 0.000 0.452 259 G N 2.289 111.117 108.800 0.047 0.000 2.155 259 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.257 259 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.257 259 G C -0.048 174.873 174.900 0.035 0.000 0.983 259 G CA 0.091 45.213 45.100 0.038 0.000 0.676 259 G HN 0.795 nan 8.290 nan 0.000 0.528 260 L N 0.623 121.875 121.223 0.048 0.000 2.628 260 L HA 0.282 4.618 4.340 -0.007 0.000 0.274 260 L C 1.397 178.314 176.870 0.079 0.000 1.209 260 L CA 0.351 55.216 54.840 0.042 0.000 0.930 260 L CB -0.023 42.076 42.059 0.066 0.000 1.183 260 L HN 0.367 nan 8.230 nan 0.000 0.492 261 I N 3.007 123.594 120.570 0.029 0.000 7.932 261 I HA -0.272 3.894 4.170 -0.007 0.000 0.126 261 I C 0.757 176.933 176.117 0.098 0.000 1.847 261 I CA 0.289 61.619 61.300 0.049 0.000 2.038 261 I CB -0.425 37.656 38.000 0.134 0.000 3.738 261 I HN 0.846 nan 8.210 nan 0.000 0.169 262 Q N 2.389 122.140 119.800 -0.082 0.000 2.384 262 Q HA 0.081 4.417 4.340 -0.007 0.000 0.207 262 Q C 0.798 176.747 176.000 -0.084 0.000 0.904 262 Q CA 1.269 57.023 55.803 -0.082 0.000 0.933 262 Q CB 0.753 29.218 28.738 -0.456 0.000 1.077 262 Q HN 0.835 nan 8.270 nan 0.000 0.522 263 T N -5.375 108.965 114.554 -0.356 0.000 2.883 263 T HA 0.609 4.955 4.350 -0.007 0.000 0.296 263 T C 0.600 174.754 174.700 -0.911 0.000 1.117 263 T CA -0.305 61.498 62.100 -0.496 0.000 1.006 263 T CB 1.611 70.389 68.868 -0.149 0.000 1.191 263 T HN -0.075 nan 8.240 nan 0.000 0.508 264 A N 0.680 123.067 122.820 -0.721 0.000 1.933 264 A HA -0.004 4.312 4.320 -0.007 0.000 0.218 264 A C 1.885 179.309 177.584 -0.266 0.000 1.175 264 A CA 2.118 53.915 52.037 -0.399 0.000 0.628 264 A CB -1.250 17.737 19.000 -0.022 0.000 0.814 264 A HN 0.958 nan 8.150 nan 0.000 0.444 265 D N -0.775 119.483 120.400 -0.236 0.000 2.144 265 D HA -0.139 4.497 4.640 -0.007 0.000 0.200 265 D C 2.147 178.339 176.300 -0.179 0.000 0.978 265 D CA 1.332 55.195 54.000 -0.228 0.000 0.833 265 D CB -0.152 40.562 40.800 -0.143 0.000 0.961 265 D HN 0.578 nan 8.370 nan 0.000 0.470 266 Q N -0.688 119.022 119.800 -0.149 0.000 2.170 266 Q HA -0.121 4.215 4.340 -0.007 0.000 0.203 266 Q C 2.036 178.031 176.000 -0.009 0.000 0.976 266 Q CA 0.652 56.419 55.803 -0.059 0.000 0.858 266 Q CB -0.052 28.644 28.738 -0.069 0.000 0.907 266 Q HN 0.292 nan 8.270 nan 0.000 0.433 267 L N 0.825 122.016 121.223 -0.053 0.000 2.027 267 L HA -0.171 4.165 4.340 -0.007 0.000 0.206 267 L C 2.347 179.252 176.870 0.059 0.000 1.074 267 L CA 1.772 56.678 54.840 0.110 0.000 0.745 267 L CB -0.421 41.788 42.059 0.250 0.000 0.898 267 L HN 0.032 nan 8.230 nan 0.000 0.433 268 R N -1.414 118.863 120.500 -0.371 0.000 2.083 268 R HA -0.264 4.072 4.340 -0.007 0.000 0.237 268 R C 2.389 178.559 176.300 -0.217 0.000 1.137 268 R CA 2.118 57.716 56.100 -0.837 0.000 0.951 268 R CB -0.664 28.853 30.300 -1.306 0.000 0.851 268 R HN 0.430 nan 8.270 nan 0.000 0.434 269 F N 1.194 120.988 119.950 -0.261 0.000 2.126 269 F HA -0.207 4.316 4.527 -0.007 0.000 0.299 269 F C 2.250 177.923 175.800 -0.212 0.000 1.096 269 F CA 1.933 59.788 58.000 -0.241 0.000 1.255 269 F CB -0.243 38.576 39.000 -0.302 0.000 0.997 269 F HN 0.003 nan 8.300 nan 0.000 0.479 270 S N -0.346 115.351 115.700 -0.005 0.000 2.359 270 S HA -0.259 4.207 4.470 -0.007 0.000 0.224 270 S C 1.750 176.271 174.600 -0.131 0.000 1.035 270 S CA 1.691 59.844 58.200 -0.077 0.000 1.018 270 S CB -0.894 62.327 63.200 0.035 0.000 0.876 270 S HN 0.474 nan 8.310 nan 0.000 0.448 271 Y N 1.829 122.075 120.300 -0.090 0.000 2.081 271 Y HA -0.175 4.371 4.550 -0.007 0.000 0.280 271 Y C 2.268 177.986 175.900 -0.303 0.000 1.163 271 Y CA 1.233 59.301 58.100 -0.053 0.000 1.135 271 Y CB -0.679 37.941 38.460 0.266 0.000 0.970 271 Y HN 0.155 nan 8.280 nan 0.000 0.498 272 L N -1.050 119.985 121.223 -0.313 0.000 2.013 272 L HA -0.327 4.009 4.340 -0.007 0.000 0.212 272 L C 2.666 179.217 176.870 -0.531 0.000 1.073 272 L CA 1.363 55.878 54.840 -0.542 0.000 0.753 272 L CB -0.942 40.722 42.059 -0.658 0.000 0.890 272 L HN 0.279 nan 8.230 nan 0.000 0.432 273 A N -0.589 121.818 122.820 -0.687 0.000 1.902 273 A HA -0.134 4.182 4.320 -0.007 0.000 0.217 273 A C 2.275 179.707 177.584 -0.253 0.000 1.181 273 A CA 1.734 53.449 52.037 -0.537 0.000 0.623 273 A CB -0.747 17.883 19.000 -0.617 0.000 0.818 273 A HN 0.224 nan 8.150 nan 0.000 0.443 274 V N 0.094 119.885 119.914 -0.205 0.000 2.358 274 V HA -0.238 3.878 4.120 -0.007 0.000 0.246 274 V C 2.394 178.448 176.094 -0.067 0.000 1.047 274 V CA 1.893 64.133 62.300 -0.101 0.000 1.035 274 V CB -0.706 31.044 31.823 -0.122 0.000 0.658 274 V HN 0.556 nan 8.190 nan 0.000 0.452 275 I N 0.210 120.711 120.570 -0.115 0.000 2.226 275 I HA -0.232 3.934 4.170 -0.007 0.000 0.245 275 I C 2.633 178.729 176.117 -0.034 0.000 1.100 275 I CA 1.814 63.066 61.300 -0.080 0.000 1.374 275 I CB -0.272 37.637 38.000 -0.152 0.000 1.057 275 I HN 0.345 nan 8.210 nan 0.000 0.413 276 E N 1.342 121.500 120.200 -0.071 0.000 2.072 276 E HA -0.142 4.203 4.350 -0.007 0.000 0.191 276 E C 2.166 178.895 176.600 0.216 0.000 0.985 276 E CA 1.575 57.998 56.400 0.039 0.000 0.801 276 E CB -0.512 29.156 29.700 -0.055 0.000 0.750 276 E HN 0.372 nan 8.360 nan 0.000 0.452 277 G N 0.099 108.970 108.800 0.118 0.000 2.448 277 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.219 277 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.219 277 G C 1.643 176.758 174.900 0.360 0.000 1.127 277 G CA 0.784 46.056 45.100 0.286 0.000 0.766 277 G HN 0.431 nan 8.290 nan 0.000 0.552 278 A N 0.869 123.813 122.820 0.207 0.000 2.019 278 A HA 0.002 4.318 4.320 -0.007 0.000 0.219 278 A C 2.269 179.947 177.584 0.157 0.000 1.164 278 A CA 1.790 53.925 52.037 0.163 0.000 0.644 278 A CB -0.284 18.768 19.000 0.087 0.000 0.805 278 A HN 0.414 nan 8.150 nan 0.000 0.449 279 K N -1.480 119.027 120.400 0.178 0.000 2.063 279 K HA -0.147 4.168 4.320 -0.007 0.000 0.208 279 K C 1.761 178.415 176.600 0.089 0.000 1.048 279 K CA 1.644 57.998 56.287 0.111 0.000 0.928 279 K CB -0.349 32.214 32.500 0.104 0.000 0.713 279 K HN 0.531 nan 8.250 nan 0.000 0.442 280 F N 1.870 121.831 119.950 0.018 0.000 2.113 280 F HA -0.170 4.352 4.527 -0.007 0.000 0.297 280 F C 1.881 177.705 175.800 0.041 0.000 1.103 280 F CA 1.112 59.079 58.000 -0.054 0.000 1.248 280 F CB 0.003 38.945 39.000 -0.098 0.000 0.999 280 F HN -0.141 nan 8.300 nan 0.000 0.475 281 I N 0.302 121.006 120.570 0.224 0.000 2.286 281 I HA -0.248 3.918 4.170 -0.007 0.000 0.248 281 I C 1.793 177.898 176.117 -0.021 0.000 1.115 281 I CA 1.170 62.539 61.300 0.116 0.000 1.392 281 I CB -1.302 36.818 38.000 0.200 0.000 1.065 281 I HN 0.244 nan 8.210 nan 0.000 0.418 282 M N 0.063 119.656 119.600 -0.012 0.000 2.581 282 M HA 0.242 4.718 4.480 -0.007 0.000 0.224 282 M C 1.342 177.592 176.300 -0.083 0.000 1.171 282 M CA 0.354 55.633 55.300 -0.034 0.000 0.993 282 M CB -0.851 31.747 32.600 -0.004 0.000 1.685 282 M HN 0.445 nan 8.290 nan 0.000 0.479 283 G N 0.482 109.184 108.800 -0.163 0.000 2.184 283 G HA2 -0.184 3.771 3.960 -0.007 0.000 0.206 283 G HA3 -0.184 3.771 3.960 -0.007 0.000 0.206 283 G C -0.035 174.745 174.900 -0.200 0.000 0.995 283 G CA -0.101 44.886 45.100 -0.188 0.000 0.651 283 G HN 0.435 nan 8.290 nan 0.000 0.511 284 D N 1.193 121.474 120.400 -0.198 0.000 2.563 284 D HA 0.597 5.233 4.640 -0.007 0.000 0.222 284 D C 1.613 177.783 176.300 -0.217 0.000 1.145 284 D CA 0.327 54.227 54.000 -0.168 0.000 1.001 284 D CB 0.249 40.981 40.800 -0.112 0.000 1.049 284 D HN 0.032 nan 8.370 nan 0.000 0.515 285 S N 0.570 116.122 115.700 -0.246 0.000 2.400 285 S HA -0.198 4.268 4.470 -0.007 0.000 0.232 285 S C 2.003 176.572 174.600 -0.053 0.000 1.025 285 S CA 1.354 59.441 58.200 -0.188 0.000 0.993 285 S CB -0.085 63.029 63.200 -0.145 0.000 0.808 285 S HN 0.653 nan 8.310 nan 0.000 0.478 286 S N 0.764 116.397 115.700 -0.112 0.000 2.474 286 S HA 0.028 4.494 4.470 -0.007 0.000 0.235 286 S C 1.697 176.151 174.600 -0.243 0.000 0.997 286 S CA 0.719 58.839 58.200 -0.133 0.000 0.949 286 S CB -0.400 62.736 63.200 -0.107 0.000 0.766 286 S HN 0.279 nan 8.310 nan 0.000 0.517 287 V N 1.420 121.131 119.914 -0.338 0.000 2.759 287 V HA -0.145 3.971 4.120 -0.007 0.000 0.256 287 V C 2.688 178.052 176.094 -1.217 0.000 1.080 287 V CA 2.162 64.071 62.300 -0.652 0.000 1.101 287 V CB -0.674 30.777 31.823 -0.621 0.000 0.698 287 V HN 0.704 nan 8.190 nan 0.000 0.477 288 Q N -0.602 118.627 119.800 -0.952 0.000 2.084 288 Q HA -0.241 4.094 4.340 -0.007 0.000 0.202 288 Q C 1.868 177.634 176.000 -0.390 0.000 0.978 288 Q CA 2.186 57.467 55.803 -0.869 0.000 0.844 288 Q CB -0.090 28.310 28.738 -0.564 0.000 0.898 288 Q HN 0.655 nan 8.270 nan 0.000 0.426 289 D N 0.105 120.345 120.400 -0.266 0.000 2.144 289 D HA -0.157 4.479 4.640 -0.007 0.000 0.200 289 D C 1.875 178.105 176.300 -0.118 0.000 0.978 289 D CA 1.053 54.975 54.000 -0.130 0.000 0.833 289 D CB -0.070 40.675 40.800 -0.092 0.000 0.961 289 D HN 0.414 nan 8.370 nan 0.000 0.470 290 Q N -0.493 119.181 119.800 -0.211 0.000 2.124 290 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 290 Q C 2.157 178.159 176.000 0.003 0.000 0.977 290 Q CA 0.907 56.632 55.803 -0.131 0.000 0.850 290 Q CB -0.052 28.580 28.738 -0.178 0.000 0.901 290 Q HN 0.394 nan 8.270 nan 0.000 0.429 291 W N 1.346 122.598 121.300 -0.080 0.000 2.358 291 W HA -0.091 4.564 4.660 -0.007 0.000 0.303 291 W C 2.080 178.568 176.519 -0.050 0.000 1.208 291 W CA 0.651 57.950 57.345 -0.077 0.000 1.274 291 W CB -0.859 28.535 29.460 -0.109 0.000 1.138 291 W HN 0.177 nan 8.180 nan 0.000 0.515 292 K N 0.509 121.021 120.400 0.187 0.000 2.032 292 K HA -0.205 4.111 4.320 -0.007 0.000 0.209 292 K C 1.834 178.474 176.600 0.067 0.000 1.048 292 K CA 1.706 58.076 56.287 0.139 0.000 0.927 292 K CB -0.043 32.515 32.500 0.097 0.000 0.712 292 K HN -0.091 nan 8.250 nan 0.000 0.441 293 E N 0.984 121.190 120.200 0.010 0.000 2.015 293 E HA -0.175 4.170 4.350 -0.007 0.000 0.191 293 E C 2.163 178.608 176.600 -0.258 0.000 0.991 293 E CA 1.015 57.379 56.400 -0.060 0.000 0.802 293 E CB -0.410 29.270 29.700 -0.034 0.000 0.759 293 E HN 0.352 nan 8.360 nan 0.000 0.447 294 L N 1.671 122.781 121.223 -0.187 0.000 2.263 294 L HA -0.191 4.145 4.340 -0.007 0.000 0.216 294 L C 2.538 179.169 176.870 -0.398 0.000 1.111 294 L CA 1.413 56.088 54.840 -0.275 0.000 0.773 294 L CB -0.521 41.517 42.059 -0.035 0.000 0.906 294 L HN 0.144 nan 8.230 nan 0.000 0.439 295 S N -2.101 113.466 115.700 -0.220 0.000 2.478 295 S HA -0.116 4.349 4.470 -0.007 0.000 0.222 295 S C 0.649 175.261 174.600 0.019 0.000 1.008 295 S CA 0.027 58.177 58.200 -0.083 0.000 0.928 295 S CB -0.314 62.973 63.200 0.145 0.000 0.781 295 S HN 0.614 nan 8.310 nan 0.000 0.518 296 H N 1.888 121.035 119.070 0.128 0.000 2.677 296 H HA -0.133 4.419 4.556 -0.007 0.000 0.321 296 H C 0.951 176.388 175.328 0.182 0.000 1.171 296 H CA 0.788 56.906 56.048 0.117 0.000 1.139 296 H CB -1.864 27.938 29.762 0.067 0.000 1.515 296 H HN 0.856 nan 8.280 nan 0.000 0.423 297 E N -0.467 119.913 120.200 0.300 0.000 2.418 297 E HA -0.083 4.263 4.350 -0.007 0.000 0.197 297 E C -0.040 176.609 176.600 0.082 0.000 1.026 297 E CA 0.487 57.034 56.400 0.244 0.000 0.862 297 E CB 0.397 30.232 29.700 0.224 0.000 0.799 297 E HN 0.435 nan 8.360 nan 0.000 0.518 298 D N 1.598 122.061 120.400 0.104 0.000 2.308 298 D HA 0.373 5.009 4.640 -0.007 0.000 0.251 298 D C 0.412 176.737 176.300 0.041 0.000 1.127 298 D CA 0.185 54.217 54.000 0.053 0.000 0.876 298 D CB 1.305 42.144 40.800 0.064 0.000 1.176 298 D HN 0.148 nan 8.370 nan 0.000 0.446 299 L N 0.000 121.227 121.223 0.007 0.000 2.949 299 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 299 L CA 0.000 54.840 54.840 0.001 0.000 0.813 299 L CB 0.000 42.067 42.059 0.014 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502