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 1l8g_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 LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.670 176.600 0.117 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.743 29.700 0.072 0.000 0.812 3 M N -0.053 119.627 119.600 0.135 0.000 2.229 3 M HA 0.165 4.646 4.480 0.001 0.000 0.264 3 M C 1.499 177.996 176.300 0.328 0.000 1.063 3 M CA 1.720 57.158 55.300 0.230 0.000 1.114 3 M CB -0.118 32.562 32.600 0.133 0.000 1.387 3 M HN 0.539 nan 8.290 nan 0.000 0.420 4 E N 1.369 121.696 120.200 0.212 0.000 2.072 4 E HA -0.146 4.204 4.350 0.001 0.000 0.191 4 E C 1.911 178.644 176.600 0.221 0.000 0.985 4 E CA 1.247 57.768 56.400 0.203 0.000 0.801 4 E CB 0.142 29.903 29.700 0.103 0.000 0.750 4 E HN 0.578 nan 8.360 nan 0.000 0.452 5 K N 0.489 120.984 120.400 0.158 0.000 2.002 5 K HA -0.232 4.089 4.320 0.001 0.000 0.209 5 K C 2.240 178.916 176.600 0.125 0.000 1.048 5 K CA 1.670 58.031 56.287 0.124 0.000 0.930 5 K CB -0.189 32.360 32.500 0.083 0.000 0.714 5 K HN 0.163 nan 8.250 nan 0.000 0.438 6 E N 0.604 120.893 120.200 0.147 0.000 2.070 6 E HA -0.260 4.090 4.350 0.001 0.000 0.197 6 E C 1.870 178.498 176.600 0.047 0.000 1.004 6 E CA 1.337 57.796 56.400 0.099 0.000 0.805 6 E CB -0.226 29.584 29.700 0.183 0.000 0.744 6 E HN 0.254 nan 8.360 nan 0.000 0.451 7 F N 1.835 121.841 119.950 0.093 0.000 2.043 7 F HA -0.260 4.268 4.527 0.001 0.000 0.297 7 F C 2.333 178.178 175.800 0.076 0.000 1.121 7 F CA 2.187 60.255 58.000 0.113 0.000 1.199 7 F CB -0.170 38.965 39.000 0.226 0.000 0.968 7 F HN 0.049 nan 8.300 nan 0.000 0.478 8 E N 0.032 120.388 120.200 0.259 0.000 2.070 8 E HA -0.329 4.022 4.350 0.001 0.000 0.197 8 E C 2.170 178.753 176.600 -0.028 0.000 1.004 8 E CA 1.678 58.163 56.400 0.142 0.000 0.805 8 E CB -0.802 28.982 29.700 0.141 0.000 0.744 8 E HN 0.641 nan 8.360 nan 0.000 0.451 9 Q N 0.427 120.196 119.800 -0.052 0.000 2.170 9 Q HA -0.133 4.208 4.340 0.001 0.000 0.203 9 Q C 2.272 178.130 176.000 -0.237 0.000 0.976 9 Q CA 0.909 56.646 55.803 -0.110 0.000 0.858 9 Q CB -0.027 28.666 28.738 -0.076 0.000 0.907 9 Q HN 0.277 nan 8.270 nan 0.000 0.433 10 I N 0.653 120.977 120.570 -0.411 0.000 2.163 10 I HA -0.237 3.934 4.170 0.001 0.000 0.240 10 I C 1.904 177.653 176.117 -0.613 0.000 1.081 10 I CA 1.159 62.021 61.300 -0.731 0.000 1.353 10 I CB -0.312 36.830 38.000 -1.430 0.000 1.054 10 I HN 0.171 nan 8.210 nan 0.000 0.407 11 D N 1.168 121.306 120.400 -0.437 0.000 2.104 11 D HA -0.180 4.460 4.640 0.001 0.000 0.194 11 D C 2.202 178.446 176.300 -0.093 0.000 0.994 11 D CA 1.338 55.257 54.000 -0.136 0.000 0.830 11 D CB -0.034 40.717 40.800 -0.082 0.000 0.959 11 D HN 0.189 nan 8.370 nan 0.000 0.452 12 K N -0.077 120.263 120.400 -0.099 0.000 2.009 12 K HA -0.086 4.234 4.320 0.001 0.000 0.210 12 K C 1.840 178.397 176.600 -0.072 0.000 1.049 12 K CA 1.541 57.793 56.287 -0.058 0.000 0.929 12 K CB -0.180 32.291 32.500 -0.048 0.000 0.714 12 K HN 0.143 nan 8.250 nan 0.000 0.440 13 S N -0.113 115.518 115.700 -0.116 0.000 2.671 13 S HA 0.137 4.608 4.470 0.001 0.000 0.220 13 S C 1.047 175.581 174.600 -0.110 0.000 0.951 13 S CA 0.135 58.273 58.200 -0.104 0.000 0.932 13 S CB 0.145 63.267 63.200 -0.129 0.000 0.777 13 S HN 0.446 nan 8.310 nan 0.000 0.508 14 G N 2.039 110.776 108.800 -0.106 0.000 2.379 14 G HA2 -0.299 3.661 3.960 0.001 0.000 0.297 14 G HA3 -0.299 3.661 3.960 0.001 0.000 0.297 14 G C 0.405 175.241 174.900 -0.106 0.000 1.004 14 G CA 0.497 45.557 45.100 -0.066 0.000 0.921 14 G HN 1.204 nan 8.290 nan 0.000 0.511 15 S N -2.224 113.321 115.700 -0.257 0.000 2.561 15 S HA 0.242 4.713 4.470 0.001 0.000 0.245 15 S C 1.326 175.762 174.600 -0.274 0.000 1.001 15 S CA 0.164 58.231 58.200 -0.222 0.000 1.002 15 S CB -0.220 62.855 63.200 -0.207 0.000 0.805 15 S HN 0.513 nan 8.310 nan 0.000 0.458 16 W N 1.994 123.233 121.300 -0.101 0.000 2.321 16 W HA -0.168 4.492 4.660 0.001 0.000 0.306 16 W C 2.653 179.184 176.519 0.020 0.000 1.217 16 W CA 1.299 58.594 57.345 -0.084 0.000 1.257 16 W CB -0.390 28.997 29.460 -0.123 0.000 1.145 16 W HN 0.538 nan 8.180 nan 0.000 0.509 17 A N 0.039 122.989 122.820 0.217 0.000 1.930 17 A HA -0.010 4.310 4.320 0.001 0.000 0.217 17 A C 2.028 179.716 177.584 0.175 0.000 1.175 17 A CA 2.090 54.257 52.037 0.217 0.000 0.627 17 A CB -1.208 17.879 19.000 0.145 0.000 0.815 17 A HN 0.196 nan 8.150 nan 0.000 0.443 18 A N 0.284 123.155 122.820 0.085 0.000 1.873 18 A HA -0.026 4.295 4.320 0.001 0.000 0.215 18 A C 1.969 179.583 177.584 0.051 0.000 1.186 18 A CA 1.514 53.581 52.037 0.050 0.000 0.616 18 A CB -0.535 18.463 19.000 -0.003 0.000 0.823 18 A HN 0.373 nan 8.150 nan 0.000 0.442 19 I N -1.148 119.432 120.570 0.016 0.000 2.113 19 I HA -0.289 3.882 4.170 0.001 0.000 0.242 19 I C 2.420 178.639 176.117 0.169 0.000 1.064 19 I CA 1.988 63.312 61.300 0.041 0.000 1.320 19 I CB -1.729 36.233 38.000 -0.063 0.000 1.028 19 I HN 0.569 nan 8.210 nan 0.000 0.406 20 Y N 1.519 121.882 120.300 0.105 0.000 2.163 20 Y HA -0.261 4.289 4.550 0.001 0.000 0.288 20 Y C 2.889 178.829 175.900 0.068 0.000 1.136 20 Y CA 2.169 60.340 58.100 0.119 0.000 1.147 20 Y CB -0.718 37.829 38.460 0.145 0.000 0.987 20 Y HN 0.271 nan 8.280 nan 0.000 0.509 21 Q N 0.051 119.824 119.800 -0.045 0.000 2.133 21 Q HA -0.264 4.076 4.340 0.001 0.000 0.208 21 Q C 1.582 177.530 176.000 -0.087 0.000 0.991 21 Q CA 2.268 57.988 55.803 -0.138 0.000 0.867 21 Q CB -0.208 28.551 28.738 0.035 0.000 0.911 21 Q HN 0.498 nan 8.270 nan 0.000 0.417 22 D N 0.269 120.681 120.400 0.021 0.000 2.097 22 D HA -0.159 4.482 4.640 0.001 0.000 0.195 22 D C 1.904 178.216 176.300 0.020 0.000 0.989 22 D CA 1.232 55.271 54.000 0.065 0.000 0.827 22 D CB -0.302 40.530 40.800 0.054 0.000 0.966 22 D HN 0.351 nan 8.370 nan 0.000 0.456 23 I N 0.722 121.285 120.570 -0.012 0.000 2.151 23 I HA -0.290 3.881 4.170 0.001 0.000 0.243 23 I C 2.532 178.576 176.117 -0.120 0.000 1.080 23 I CA 1.180 62.468 61.300 -0.020 0.000 1.339 23 I CB -0.122 37.908 38.000 0.050 0.000 1.039 23 I HN -0.065 nan 8.210 nan 0.000 0.409 24 R N -0.488 119.822 120.500 -0.318 0.000 2.117 24 R HA -0.205 4.135 4.340 0.001 0.000 0.243 24 R C 2.346 178.434 176.300 -0.355 0.000 1.143 24 R CA 1.331 57.194 56.100 -0.394 0.000 0.968 24 R CB -0.478 29.475 30.300 -0.579 0.000 0.863 24 R HN 0.497 nan 8.270 nan 0.000 0.444 25 H N 0.304 119.323 119.070 -0.085 0.000 2.363 25 H HA -0.026 4.530 4.556 0.001 0.000 0.301 25 H C 1.803 177.104 175.328 -0.045 0.000 1.074 25 H CA 1.173 57.187 56.048 -0.057 0.000 1.354 25 H CB 0.119 29.851 29.762 -0.050 0.000 1.397 25 H HN 0.337 nan 8.280 nan 0.000 0.516 26 E N 0.873 121.116 120.200 0.072 0.000 2.204 26 E HA 0.043 4.393 4.350 0.001 0.000 0.194 26 E C 1.060 177.663 176.600 0.006 0.000 0.989 26 E CA 0.289 56.710 56.400 0.034 0.000 0.824 26 E CB 0.128 29.851 29.700 0.038 0.000 0.756 26 E HN 0.281 nan 8.360 nan 0.000 0.477 27 A N 1.474 124.292 122.820 -0.003 0.000 2.555 27 A HA 0.054 4.374 4.320 0.001 0.000 0.233 27 A C 0.429 178.000 177.584 -0.023 0.000 1.060 27 A CA -0.043 52.003 52.037 0.015 0.000 0.759 27 A CB 0.295 19.311 19.000 0.025 0.000 0.995 27 A HN 0.067 nan 8.150 nan 0.000 0.506 28 S N 0.306 115.992 115.700 -0.024 0.000 2.589 28 S HA 0.362 4.833 4.470 0.001 0.000 0.265 28 S C -0.218 174.228 174.600 -0.258 0.000 1.342 28 S CA -0.020 58.040 58.200 -0.234 0.000 1.005 28 S CB 0.615 63.720 63.200 -0.158 0.000 0.909 28 S HN 0.748 nan 8.310 nan 0.000 0.555 29 D N 0.144 120.154 120.400 -0.650 0.000 2.736 29 D HA 0.525 5.166 4.640 0.001 0.000 0.243 29 D C -1.623 174.175 176.300 -0.836 0.000 1.304 29 D CA -0.333 53.389 54.000 -0.464 0.000 0.934 29 D CB 0.455 41.132 40.800 -0.206 0.000 1.382 29 D HN 0.222 nan 8.370 nan 0.000 0.571 30 F N 2.653 122.266 119.950 -0.562 0.000 2.593 30 F HA 0.578 5.106 4.527 0.001 0.000 0.320 30 F C -1.718 174.048 175.800 -0.056 0.000 1.060 30 F CA -1.985 55.754 58.000 -0.435 0.000 0.940 30 F CB 1.419 39.986 39.000 -0.721 0.000 1.268 30 F HN 0.081 nan 8.300 nan 0.000 0.475 31 P HA 0.067 nan 4.420 nan 0.000 0.267 31 P C -0.611 176.861 177.300 0.286 0.000 1.200 31 P CA -0.112 63.111 63.100 0.206 0.000 0.772 31 P CB 0.471 32.255 31.700 0.141 0.000 0.855 32 C N 3.018 122.456 119.300 0.231 0.000 2.814 32 C HA 0.283 4.743 4.460 0.001 0.000 0.242 32 C C 1.953 177.000 174.990 0.095 0.000 1.704 32 C CA -0.333 58.804 59.018 0.199 0.000 1.608 32 C CB -1.382 26.476 27.740 0.197 0.000 2.939 32 C HN 0.625 nan 8.230 nan 0.000 0.512 33 R N 1.500 122.050 120.500 0.083 0.000 2.083 33 R HA -0.140 4.201 4.340 0.001 0.000 0.237 33 R C 2.386 178.676 176.300 -0.018 0.000 1.137 33 R CA 1.923 58.042 56.100 0.032 0.000 0.951 33 R CB -0.499 29.825 30.300 0.039 0.000 0.851 33 R HN 0.574 nan 8.270 nan 0.000 0.434 34 V N 0.037 119.947 119.914 -0.007 0.000 2.407 34 V HA -0.129 3.991 4.120 0.001 0.000 0.248 34 V C 2.017 177.897 176.094 -0.356 0.000 1.055 34 V CA 1.994 64.240 62.300 -0.089 0.000 1.049 34 V CB -0.709 31.120 31.823 0.010 0.000 0.662 34 V HN 0.335 nan 8.190 nan 0.000 0.455 35 A N -0.076 122.530 122.820 -0.358 0.000 1.986 35 A HA -0.193 4.127 4.320 0.001 0.000 0.220 35 A C 2.063 179.442 177.584 -0.341 0.000 1.171 35 A CA 2.094 53.813 52.037 -0.529 0.000 0.640 35 A CB -0.509 18.452 19.000 -0.066 0.000 0.811 35 A HN 0.549 nan 8.150 nan 0.000 0.451 36 K N -0.581 119.710 120.400 -0.182 0.000 2.374 36 K HA 0.332 4.652 4.320 0.001 0.000 0.196 36 K C 0.092 176.627 176.600 -0.109 0.000 1.023 36 K CA -0.106 56.117 56.287 -0.108 0.000 1.103 36 K CB -0.265 32.213 32.500 -0.037 0.000 0.848 36 K HN 0.483 nan 8.250 nan 0.000 0.528 37 L N 1.769 122.900 121.223 -0.154 0.000 2.439 37 L HA 0.056 4.397 4.340 0.001 0.000 0.269 37 L C -1.149 175.664 176.870 -0.095 0.000 1.179 37 L CA -1.381 53.395 54.840 -0.107 0.000 0.828 37 L CB 0.266 42.258 42.059 -0.110 0.000 1.106 37 L HN -0.134 nan 8.230 nan 0.000 0.467 38 P HA -0.197 nan 4.420 nan 0.000 0.217 38 P C 1.039 178.319 177.300 -0.032 0.000 1.148 38 P CA 1.297 64.375 63.100 -0.036 0.000 0.828 38 P CB 0.072 31.760 31.700 -0.020 0.000 0.783 39 K N -1.489 118.890 120.400 -0.035 0.000 2.365 39 K HA -0.016 4.305 4.320 0.001 0.000 0.199 39 K C 1.128 177.717 176.600 -0.018 0.000 1.045 39 K CA 1.150 57.427 56.287 -0.018 0.000 0.962 39 K CB -0.526 31.969 32.500 -0.009 0.000 0.759 39 K HN 0.025 nan 8.250 nan 0.000 0.469 40 N N 1.286 119.942 118.700 -0.074 0.000 2.280 40 N HA 0.027 4.767 4.740 0.001 0.000 0.192 40 N C 0.835 176.317 175.510 -0.048 0.000 1.109 40 N CA 0.234 53.230 53.050 -0.089 0.000 0.855 40 N CB 0.461 38.711 38.487 -0.395 0.000 0.974 40 N HN 0.296 nan 8.380 nan 0.000 0.482 41 K N 1.590 121.970 120.400 -0.034 0.000 2.059 41 K HA -0.162 4.159 4.320 0.001 0.000 0.212 41 K C 1.083 177.691 176.600 0.014 0.000 1.050 41 K CA 1.638 57.916 56.287 -0.014 0.000 0.927 41 K CB 0.061 32.557 32.500 -0.007 0.000 0.714 41 K HN 0.233 nan 8.250 nan 0.000 0.447 42 N N 0.122 118.839 118.700 0.029 0.000 2.383 42 N HA -0.063 4.677 4.740 0.001 0.000 0.192 42 N C 0.581 176.132 175.510 0.068 0.000 1.141 42 N CA 0.455 53.528 53.050 0.038 0.000 0.851 42 N CB 0.112 38.621 38.487 0.037 0.000 0.976 42 N HN 0.161 nan 8.380 nan 0.000 0.465 43 R N -0.702 119.863 120.500 0.108 0.000 2.334 43 R HA 0.228 4.569 4.340 0.001 0.000 0.216 43 R C -0.493 175.904 176.300 0.161 0.000 0.905 43 R CA -0.133 56.070 56.100 0.172 0.000 1.064 43 R CB 0.151 30.630 30.300 0.298 0.000 1.046 43 R HN 0.160 nan 8.270 nan 0.000 0.508 44 N N 0.852 119.612 118.700 0.101 0.000 2.392 44 N HA 0.113 4.853 4.740 0.001 0.000 0.283 44 N C 0.182 175.665 175.510 -0.045 0.000 1.003 44 N CA -0.182 52.906 53.050 0.063 0.000 0.892 44 N CB 2.058 40.592 38.487 0.078 0.000 1.193 44 N HN 0.016 nan 8.380 nan 0.000 0.487 45 R N 1.956 122.366 120.500 -0.151 0.000 2.090 45 R HA -0.001 4.339 4.340 0.001 0.000 0.228 45 R C -0.394 175.595 176.300 -0.518 0.000 1.110 45 R CA 1.330 57.192 56.100 -0.397 0.000 0.973 45 R CB 0.201 30.146 30.300 -0.590 0.000 0.869 45 R HN 0.467 nan 8.270 nan 0.000 0.440 46 Y N -0.448 119.872 120.300 0.032 0.000 2.376 46 Y HA 0.328 4.879 4.550 0.001 0.000 0.340 46 Y C 0.819 176.738 175.900 0.033 0.000 0.965 46 Y CA -1.226 56.895 58.100 0.034 0.000 1.078 46 Y CB 1.441 39.924 38.460 0.037 0.000 1.193 46 Y HN -0.162 nan 8.280 nan 0.000 0.452 47 R N 0.668 121.286 120.500 0.196 0.000 2.133 47 R HA -0.206 4.134 4.340 0.001 0.000 0.247 47 R C 0.205 176.569 176.300 0.106 0.000 1.151 47 R CA 2.315 58.484 56.100 0.116 0.000 0.971 47 R CB 0.093 30.448 30.300 0.091 0.000 0.866 47 R HN 0.780 nan 8.270 nan 0.000 0.447 48 D N -0.492 119.982 120.400 0.124 0.000 2.348 48 D HA -0.003 4.638 4.640 0.001 0.000 0.211 48 D C -0.112 176.237 176.300 0.081 0.000 0.998 48 D CA 0.400 54.450 54.000 0.083 0.000 0.873 48 D CB 0.601 41.434 40.800 0.054 0.000 0.925 48 D HN 0.045 nan 8.370 nan 0.000 0.524 49 V N 0.191 120.180 119.914 0.125 0.000 2.350 49 V HA 0.594 4.714 4.120 0.001 0.000 0.285 49 V C -0.949 175.196 176.094 0.084 0.000 1.014 49 V CA -0.182 62.176 62.300 0.097 0.000 0.831 49 V CB 1.373 33.268 31.823 0.119 0.000 1.000 49 V HN -0.108 nan 8.190 nan 0.000 0.433 50 S N 7.704 123.419 115.700 0.025 0.000 2.569 50 S HA 0.688 5.159 4.470 0.001 0.000 0.280 50 S C -3.060 171.497 174.600 -0.071 0.000 1.111 50 S CA -1.065 57.155 58.200 0.033 0.000 0.887 50 S CB 2.510 65.746 63.200 0.060 0.000 1.095 50 S HN 0.792 nan 8.310 nan 0.000 0.476 51 P HA 0.334 nan 4.420 nan 0.000 0.282 51 P C -0.858 176.455 177.300 0.022 0.000 1.262 51 P CA -0.410 62.649 63.100 -0.069 0.000 0.773 51 P CB -0.050 31.671 31.700 0.036 0.000 0.879 52 F N 1.708 121.700 119.950 0.071 0.000 2.595 52 F HA -0.036 4.491 4.527 0.001 0.000 0.359 52 F C 1.914 177.726 175.800 0.021 0.000 1.147 52 F CA 0.431 58.476 58.000 0.075 0.000 1.341 52 F CB -0.525 38.515 39.000 0.067 0.000 1.104 52 F HN 0.344 nan 8.300 nan 0.000 0.603 53 D N 0.353 120.922 120.400 0.281 0.000 2.144 53 D HA -0.221 4.420 4.640 0.001 0.000 0.199 53 D C 2.009 178.387 176.300 0.130 0.000 0.984 53 D CA 2.189 56.295 54.000 0.176 0.000 0.834 53 D CB -0.447 40.447 40.800 0.157 0.000 0.955 53 D HN 0.823 nan 8.370 nan 0.000 0.465 54 H N 0.195 119.307 119.070 0.070 0.000 2.457 54 H HA 0.031 4.587 4.556 0.001 0.000 0.294 54 H C 1.620 176.979 175.328 0.052 0.000 1.064 54 H CA 1.828 57.872 56.048 -0.007 0.000 1.330 54 H CB -0.125 29.532 29.762 -0.175 0.000 1.395 54 H HN 0.052 nan 8.280 nan 0.000 0.541 55 S N 0.298 115.751 115.700 -0.412 0.000 2.559 55 S HA 0.116 4.587 4.470 0.001 0.000 0.226 55 S C 0.845 175.408 174.600 -0.061 0.000 1.000 55 S CA -0.667 57.394 58.200 -0.231 0.000 0.948 55 S CB -0.067 62.959 63.200 -0.291 0.000 0.870 55 S HN 0.625 nan 8.310 nan 0.000 0.497 56 R N 1.476 121.958 120.500 -0.030 0.000 2.679 56 R HA 0.279 4.619 4.340 0.001 0.000 0.268 56 R C -0.190 176.090 176.300 -0.033 0.000 1.044 56 R CA -0.422 55.667 56.100 -0.018 0.000 1.105 56 R CB 0.096 30.421 30.300 0.042 0.000 0.989 56 R HN 0.147 nan 8.270 nan 0.000 0.447 57 I N 2.548 123.070 120.570 -0.081 0.000 2.441 57 I HA 0.109 4.280 4.170 0.001 0.000 0.287 57 I C 0.418 176.480 176.117 -0.091 0.000 1.049 57 I CA -0.150 61.098 61.300 -0.088 0.000 1.381 57 I CB 0.957 38.876 38.000 -0.134 0.000 1.409 57 I HN 0.643 nan 8.210 nan 0.000 0.523 58 K N 5.719 126.100 120.400 -0.031 0.000 2.185 58 K HA 0.421 4.742 4.320 0.001 0.000 0.269 58 K C -0.725 175.873 176.600 -0.003 0.000 0.987 58 K CA -1.008 55.275 56.287 -0.007 0.000 0.865 58 K CB 1.601 34.137 32.500 0.060 0.000 1.090 58 K HN 0.223 nan 8.250 nan 0.000 0.450 59 L N 2.996 124.192 121.223 -0.045 0.000 2.456 59 L HA 0.029 4.370 4.340 0.001 0.000 0.272 59 L C 0.875 177.821 176.870 0.127 0.000 1.189 59 L CA 0.452 55.268 54.840 -0.040 0.000 0.846 59 L CB -0.340 41.676 42.059 -0.072 0.000 1.111 59 L HN 0.633 nan 8.230 nan 0.000 0.475 60 H N 2.006 121.083 119.070 0.013 0.000 3.332 60 H HA 0.138 4.694 4.556 0.001 0.000 0.235 60 H C -0.084 175.260 175.328 0.027 0.000 1.633 60 H CA -0.337 55.727 56.048 0.026 0.000 1.288 60 H CB -0.087 29.703 29.762 0.047 0.000 1.547 60 H HN 0.522 nan 8.280 nan 0.000 0.622 61 Q N -0.544 119.330 119.800 0.123 0.000 2.375 61 Q HA 0.274 4.615 4.340 0.001 0.000 0.271 61 Q C -0.171 175.863 176.000 0.056 0.000 1.074 61 Q CA -0.873 54.977 55.803 0.079 0.000 0.808 61 Q CB 1.891 30.666 28.738 0.061 0.000 1.327 61 Q HN 0.267 nan 8.270 nan 0.000 0.441 62 E N 1.357 121.585 120.200 0.048 0.000 2.158 62 E HA -0.188 4.162 4.350 0.001 0.000 0.191 62 E C 0.655 177.275 176.600 0.033 0.000 0.982 62 E CA 1.302 57.724 56.400 0.036 0.000 0.823 62 E CB 0.169 29.888 29.700 0.031 0.000 0.766 62 E HN 0.829 nan 8.360 nan 0.000 0.468 63 D N 0.982 121.403 120.400 0.035 0.000 2.120 63 D HA -0.168 4.473 4.640 0.001 0.000 0.191 63 D C 0.359 176.676 176.300 0.028 0.000 0.994 63 D CA 1.176 55.196 54.000 0.033 0.000 0.838 63 D CB 0.178 41.003 40.800 0.041 0.000 0.976 63 D HN -0.051 nan 8.370 nan 0.000 0.447 64 N N -0.759 117.952 118.700 0.019 0.000 2.599 64 N HA 0.072 4.812 4.740 0.001 0.000 0.283 64 N C -1.219 174.279 175.510 -0.020 0.000 1.160 64 N CA -0.343 52.714 53.050 0.011 0.000 0.869 64 N CB 1.414 39.907 38.487 0.010 0.000 1.448 64 N HN 0.104 nan 8.380 nan 0.000 0.535 65 D N 1.924 122.333 120.400 0.014 0.000 2.363 65 D HA -0.085 4.555 4.640 0.001 0.000 0.226 65 D C 0.053 176.326 176.300 -0.044 0.000 1.020 65 D CA 0.172 54.169 54.000 -0.004 0.000 0.892 65 D CB -0.419 40.403 40.800 0.037 0.000 0.900 65 D HN 0.436 nan 8.370 nan 0.000 0.531 66 Y N 0.799 121.027 120.300 -0.119 0.000 2.335 66 Y HA 0.429 4.980 4.550 0.001 0.000 0.331 66 Y C -0.550 175.247 175.900 -0.172 0.000 1.094 66 Y CA -0.825 57.208 58.100 -0.112 0.000 1.253 66 Y CB 0.467 38.880 38.460 -0.077 0.000 1.203 66 Y HN -0.010 nan 8.280 nan 0.000 0.508 67 I N 6.439 126.362 120.570 -1.079 0.000 2.656 67 I HA 0.258 4.428 4.170 0.001 0.000 0.292 67 I C -1.054 174.488 176.117 -0.960 0.000 1.144 67 I CA -0.865 59.935 61.300 -0.834 0.000 1.038 67 I CB 1.443 39.200 38.000 -0.404 0.000 1.244 67 I HN 0.652 nan 8.210 nan 0.000 0.420 68 N N 6.626 124.975 118.700 -0.586 0.000 2.605 68 N HA 0.398 5.138 4.740 0.001 0.000 0.282 68 N C -1.180 174.218 175.510 -0.187 0.000 1.206 68 N CA 0.328 53.230 53.050 -0.245 0.000 1.074 68 N CB 0.109 38.577 38.487 -0.031 0.000 1.434 68 N HN 0.665 nan 8.380 nan 0.000 0.506 69 A N 1.530 124.230 122.820 -0.200 0.000 2.566 69 A HA 0.645 4.966 4.320 0.001 0.000 0.297 69 A C -1.052 176.461 177.584 -0.117 0.000 1.059 69 A CA -0.660 51.284 52.037 -0.156 0.000 0.691 69 A CB 1.153 20.032 19.000 -0.202 0.000 1.282 69 A HN 0.347 nan 8.150 nan 0.000 0.401 70 S N 1.314 116.964 115.700 -0.083 0.000 2.548 70 S HA 0.616 5.087 4.470 0.001 0.000 0.286 70 S C -0.872 173.709 174.600 -0.033 0.000 1.098 70 S CA -0.614 57.557 58.200 -0.049 0.000 0.930 70 S CB 1.677 64.860 63.200 -0.029 0.000 1.070 70 S HN 0.827 nan 8.310 nan 0.000 0.480 71 L N 3.428 124.635 121.223 -0.027 0.000 2.295 71 L HA 0.420 4.760 4.340 0.001 0.000 0.288 71 L C -1.423 175.386 176.870 -0.102 0.000 1.079 71 L CA -0.513 54.296 54.840 -0.052 0.000 0.830 71 L CB -0.030 41.995 42.059 -0.055 0.000 1.200 71 L HN 0.583 nan 8.230 nan 0.000 0.438 72 I N 5.843 126.355 120.570 -0.097 0.000 2.347 72 I HA 0.149 4.320 4.170 0.001 0.000 0.294 72 I C 0.400 176.255 176.117 -0.435 0.000 1.090 72 I CA 0.319 61.470 61.300 -0.250 0.000 1.314 72 I CB 0.556 38.589 38.000 0.055 0.000 1.423 72 I HN 0.426 nan 8.210 nan 0.000 0.503 73 K N 7.102 126.884 120.400 -1.030 0.000 2.404 73 K HA 0.426 4.747 4.320 0.001 0.000 0.257 73 K C -0.878 175.441 176.600 -0.469 0.000 1.026 73 K CA -0.619 55.300 56.287 -0.614 0.000 0.951 73 K CB 0.557 32.776 32.500 -0.468 0.000 1.203 73 K HN 0.326 nan 8.250 nan 0.000 0.446 74 M N 3.901 123.376 119.600 -0.209 0.000 2.261 74 M HA 0.070 4.551 4.480 0.001 0.000 0.349 74 M C 0.954 177.243 176.300 -0.019 0.000 1.305 74 M CA 0.204 55.478 55.300 -0.044 0.000 1.240 74 M CB 0.518 33.139 32.600 0.036 0.000 1.394 74 M HN 0.718 nan 8.290 nan 0.000 0.438 75 E N 2.694 122.912 120.200 0.032 0.000 2.047 75 E HA -0.201 4.149 4.350 0.001 0.000 0.191 75 E C 1.442 178.056 176.600 0.023 0.000 0.987 75 E CA 1.417 57.835 56.400 0.030 0.000 0.799 75 E CB 0.300 30.042 29.700 0.070 0.000 0.752 75 E HN 0.768 nan 8.360 nan 0.000 0.449 76 E N -0.147 120.077 120.200 0.041 0.000 2.072 76 E HA -0.165 4.186 4.350 0.001 0.000 0.191 76 E C 1.912 178.524 176.600 0.019 0.000 0.985 76 E CA 0.905 57.325 56.400 0.033 0.000 0.801 76 E CB -0.118 29.609 29.700 0.046 0.000 0.750 76 E HN 0.306 nan 8.360 nan 0.000 0.452 77 A N 0.383 123.216 122.820 0.021 0.000 2.015 77 A HA -0.141 4.179 4.320 0.001 0.000 0.219 77 A C 1.080 178.651 177.584 -0.022 0.000 1.163 77 A CA 1.115 53.156 52.037 0.007 0.000 0.646 77 A CB -0.061 18.953 19.000 0.023 0.000 0.806 77 A HN 0.419 nan 8.150 nan 0.000 0.448 78 Q N -2.018 117.762 119.800 -0.034 0.000 2.494 78 Q HA -0.199 4.142 4.340 0.001 0.000 0.272 78 Q C 0.024 175.960 176.000 -0.107 0.000 1.145 78 Q CA 1.336 57.103 55.803 -0.059 0.000 0.943 78 Q CB -1.361 27.351 28.738 -0.043 0.000 1.338 78 Q HN 0.829 nan 8.270 nan 0.000 0.492 79 R N 0.055 120.465 120.500 -0.150 0.000 2.599 79 R HA 0.555 4.896 4.340 0.001 0.000 0.295 79 R C -0.791 175.260 176.300 -0.416 0.000 0.963 79 R CA -0.179 55.745 56.100 -0.293 0.000 0.883 79 R CB 1.304 31.401 30.300 -0.338 0.000 1.171 79 R HN 0.019 nan 8.270 nan 0.000 0.450 80 S N 2.441 117.855 115.700 -0.477 0.000 2.578 80 S HA 0.576 5.046 4.470 0.001 0.000 0.301 80 S C -1.406 172.802 174.600 -0.653 0.000 1.091 80 S CA -0.659 57.259 58.200 -0.471 0.000 1.032 80 S CB 1.029 64.078 63.200 -0.253 0.000 1.064 80 S HN 0.446 nan 8.310 nan 0.000 0.508 81 Y N -0.144 120.109 120.300 -0.079 0.000 2.570 81 Y HA 0.615 5.166 4.550 0.001 0.000 0.345 81 Y C -0.241 175.616 175.900 -0.072 0.000 1.014 81 Y CA -1.240 56.834 58.100 -0.044 0.000 1.063 81 Y CB 0.893 39.357 38.460 0.007 0.000 1.272 81 Y HN 0.448 nan 8.280 nan 0.000 0.477 82 I N 3.462 124.085 120.570 0.089 0.000 2.330 82 I HA 0.230 4.401 4.170 0.001 0.000 0.289 82 I C -1.232 174.889 176.117 0.008 0.000 1.001 82 I CA -0.619 60.682 61.300 0.002 0.000 1.193 82 I CB 0.811 38.760 38.000 -0.084 0.000 1.345 82 I HN 0.247 nan 8.210 nan 0.000 0.461 83 L N 6.137 127.362 121.223 0.002 0.000 2.275 83 L HA 0.535 4.875 4.340 0.001 0.000 0.288 83 L C 0.300 177.147 176.870 -0.038 0.000 1.046 83 L CA 0.219 55.053 54.840 -0.010 0.000 0.805 83 L CB 1.313 43.365 42.059 -0.011 0.000 1.193 83 L HN 0.529 nan 8.230 nan 0.000 0.426 84 T N 1.897 116.439 114.554 -0.020 0.000 2.883 84 T HA 0.498 4.848 4.350 0.001 0.000 0.296 84 T C -0.676 174.012 174.700 -0.020 0.000 1.117 84 T CA -0.670 61.402 62.100 -0.047 0.000 1.006 84 T CB 1.334 70.143 68.868 -0.098 0.000 1.191 84 T HN 0.674 nan 8.240 nan 0.000 0.508 85 Q N 1.164 120.931 119.800 -0.056 0.000 2.471 85 Q HA 0.524 4.864 4.340 0.001 0.000 0.223 85 Q C 0.565 176.457 176.000 -0.180 0.000 1.045 85 Q CA -0.744 55.029 55.803 -0.052 0.000 0.956 85 Q CB 0.062 28.767 28.738 -0.054 0.000 1.249 85 Q HN 0.758 nan 8.270 nan 0.000 0.549 86 G N 2.153 110.879 108.800 -0.124 0.000 2.298 86 G HA2 0.246 4.207 3.960 0.001 0.000 0.263 86 G HA3 0.246 4.207 3.960 0.001 0.000 0.263 86 G C -2.300 172.410 174.900 -0.318 0.000 1.229 86 G CA -0.921 44.022 45.100 -0.262 0.000 0.976 86 G HN 0.485 nan 8.290 nan 0.000 0.459 87 P HA -0.024 nan 4.420 nan 0.000 0.264 87 P C 0.094 177.276 177.300 -0.196 0.000 1.179 87 P CA -0.241 62.614 63.100 -0.409 0.000 0.763 87 P CB 0.656 31.949 31.700 -0.678 0.000 0.806 88 L N 6.206 127.349 121.223 -0.134 0.000 2.439 88 L HA 0.214 4.554 4.340 0.001 0.000 0.261 88 L C -1.080 175.763 176.870 -0.045 0.000 1.153 88 L CA -2.129 52.665 54.840 -0.077 0.000 0.808 88 L CB -0.215 41.811 42.059 -0.056 0.000 1.126 88 L HN 0.286 nan 8.230 nan 0.000 0.460 89 P HA -0.132 nan 4.420 nan 0.000 0.218 89 P C 0.674 177.975 177.300 0.002 0.000 1.146 89 P CA 1.178 64.280 63.100 0.005 0.000 0.813 89 P CB 0.113 31.815 31.700 0.004 0.000 0.778 90 N N -1.741 116.950 118.700 -0.015 0.000 2.270 90 N HA 0.013 4.753 4.740 0.001 0.000 0.198 90 N C 0.325 175.756 175.510 -0.133 0.000 1.117 90 N CA 0.660 53.691 53.050 -0.032 0.000 0.845 90 N CB -0.629 37.866 38.487 0.013 0.000 0.980 90 N HN 0.164 nan 8.380 nan 0.000 0.486 91 T N -4.408 110.061 114.554 -0.142 0.000 3.399 91 T HA 0.224 4.575 4.350 0.001 0.000 0.305 91 T C 1.069 175.632 174.700 -0.228 0.000 0.983 91 T CA -0.345 61.597 62.100 -0.264 0.000 0.967 91 T CB -1.197 67.703 68.868 0.054 0.000 1.186 91 T HN 0.100 nan 8.240 nan 0.000 0.504 92 C N 1.203 120.404 119.300 -0.166 0.000 2.432 92 C HA 0.243 4.703 4.460 0.001 0.000 0.280 92 C C 2.958 177.746 174.990 -0.337 0.000 1.353 92 C CA 0.783 59.706 59.018 -0.158 0.000 1.766 92 C CB -1.277 26.541 27.740 0.129 0.000 1.924 92 C HN 0.800 nan 8.230 nan 0.000 0.509 93 G N -0.066 108.564 108.800 -0.283 0.000 2.402 93 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 93 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 93 G C 1.110 175.947 174.900 -0.105 0.000 1.162 93 G CA 0.672 45.637 45.100 -0.225 0.000 0.777 93 G HN 0.716 nan 8.290 nan 0.000 0.539 94 H N -1.139 117.902 119.070 -0.048 0.000 2.387 94 H HA -0.031 4.526 4.556 0.001 0.000 0.299 94 H C 2.194 177.444 175.328 -0.130 0.000 1.090 94 H CA 1.058 57.061 56.048 -0.075 0.000 1.332 94 H CB -0.142 29.567 29.762 -0.088 0.000 1.386 94 H HN 0.365 nan 8.280 nan 0.000 0.516 95 F N 0.455 120.252 119.950 -0.254 0.000 2.075 95 F HA -0.236 4.291 4.527 0.001 0.000 0.297 95 F C 1.653 177.139 175.800 -0.525 0.000 1.113 95 F CA 1.425 59.124 58.000 -0.501 0.000 1.218 95 F CB -0.452 38.078 39.000 -0.784 0.000 0.984 95 F HN 0.112 nan 8.300 nan 0.000 0.472 96 W N 0.864 122.162 121.300 -0.004 0.000 2.402 96 W HA -0.097 4.564 4.660 0.000 0.000 0.286 96 W C 2.588 179.088 176.519 -0.032 0.000 1.221 96 W CA 1.118 58.434 57.345 -0.049 0.000 1.257 96 W CB -0.505 28.846 29.460 -0.182 0.000 1.120 96 W HN 0.133 nan 8.180 nan 0.000 0.551 97 E N 0.852 121.132 120.200 0.132 0.000 2.038 97 E HA -0.335 4.016 4.350 0.001 0.000 0.195 97 E C 2.158 178.766 176.600 0.014 0.000 1.000 97 E CA 1.935 58.392 56.400 0.095 0.000 0.803 97 E CB -0.429 29.310 29.700 0.065 0.000 0.750 97 E HN 0.287 nan 8.360 nan 0.000 0.448 98 M N 0.404 119.931 119.600 -0.121 0.000 2.108 98 M HA -0.183 4.298 4.480 0.001 0.000 0.261 98 M C 2.038 178.211 176.300 -0.212 0.000 1.066 98 M CA 1.667 56.832 55.300 -0.225 0.000 1.107 98 M CB 0.012 32.413 32.600 -0.332 0.000 1.356 98 M HN 0.095 nan 8.290 nan 0.000 0.406 99 V N -0.290 119.486 119.914 -0.230 0.000 2.358 99 V HA -0.279 3.842 4.120 0.001 0.000 0.246 99 V C 2.156 178.261 176.094 0.019 0.000 1.047 99 V CA 1.948 64.163 62.300 -0.141 0.000 1.035 99 V CB -1.294 30.477 31.823 -0.087 0.000 0.658 99 V HN 0.754 nan 8.190 nan 0.000 0.452 100 W N 1.567 122.875 121.300 0.012 0.000 2.315 100 W HA -0.217 4.444 4.660 0.001 0.000 0.323 100 W C 2.347 178.847 176.519 -0.032 0.000 1.233 100 W CA 2.402 59.760 57.345 0.022 0.000 1.267 100 W CB -0.256 29.233 29.460 0.049 0.000 1.160 100 W HN 0.359 nan 8.180 nan 0.000 0.474 101 E N -0.480 119.775 120.200 0.091 0.000 2.110 101 E HA -0.252 4.099 4.350 0.001 0.000 0.193 101 E C 2.045 178.570 176.600 -0.125 0.000 0.988 101 E CA 1.211 57.563 56.400 -0.079 0.000 0.804 101 E CB -0.285 29.149 29.700 -0.444 0.000 0.745 101 E HN 0.214 nan 8.360 nan 0.000 0.458 102 Q N 0.196 119.911 119.800 -0.143 0.000 2.451 102 Q HA 0.019 4.359 4.340 0.001 0.000 0.206 102 Q C 0.070 176.001 176.000 -0.115 0.000 0.947 102 Q CA 0.364 56.096 55.803 -0.118 0.000 0.937 102 Q CB 0.334 28.989 28.738 -0.137 0.000 1.025 102 Q HN 0.223 nan 8.270 nan 0.000 0.511 103 K N 0.404 120.705 120.400 -0.165 0.000 3.129 103 K HA -0.095 4.226 4.320 0.001 0.000 0.273 103 K C -0.614 175.924 176.600 -0.103 0.000 1.123 103 K CA 0.361 56.539 56.287 -0.182 0.000 0.800 103 K CB -2.110 30.302 32.500 -0.147 0.000 1.238 103 K HN 0.085 nan 8.250 nan 0.000 0.492 104 S N 0.661 116.303 115.700 -0.097 0.000 2.564 104 S HA 0.143 4.614 4.470 0.001 0.000 0.278 104 S C 1.228 175.785 174.600 -0.073 0.000 1.333 104 S CA -0.756 57.404 58.200 -0.067 0.000 1.048 104 S CB 1.805 64.960 63.200 -0.074 0.000 0.900 104 S HN 0.280 nan 8.310 nan 0.000 0.505 105 R N 1.152 121.574 120.500 -0.130 0.000 2.265 105 R HA 0.149 4.489 4.340 0.001 0.000 0.194 105 R C 0.545 176.820 176.300 -0.042 0.000 0.931 105 R CA 0.253 56.226 56.100 -0.212 0.000 1.032 105 R CB 0.077 29.961 30.300 -0.693 0.000 0.980 105 R HN 0.758 nan 8.270 nan 0.000 0.497 106 G N 0.171 108.994 108.800 0.038 0.000 2.682 106 G HA2 0.496 4.456 3.960 0.001 0.000 0.300 106 G HA3 0.496 4.456 3.960 0.001 0.000 0.300 106 G C -1.651 173.353 174.900 0.173 0.000 1.391 106 G CA -0.359 44.847 45.100 0.175 0.000 0.990 106 G HN -0.036 nan 8.290 nan 0.000 0.501 107 V N 1.187 121.247 119.914 0.243 0.000 2.588 107 V HA 0.517 4.638 4.120 0.001 0.000 0.304 107 V C -0.275 175.904 176.094 0.143 0.000 1.042 107 V CA -0.847 61.579 62.300 0.210 0.000 0.877 107 V CB 1.754 33.801 31.823 0.374 0.000 0.996 107 V HN 0.587 nan 8.190 nan 0.000 0.425 108 V N 5.620 125.558 119.914 0.039 0.000 2.350 108 V HA 0.439 4.559 4.120 0.001 0.000 0.276 108 V C 0.001 175.938 176.094 -0.262 0.000 1.028 108 V CA -0.256 61.989 62.300 -0.092 0.000 0.860 108 V CB 1.385 33.029 31.823 -0.299 0.000 0.990 108 V HN 0.934 nan 8.190 nan 0.000 0.453 109 M N 5.644 125.033 119.600 -0.353 0.000 2.113 109 M HA 0.465 4.946 4.480 0.001 0.000 0.352 109 M C -0.130 175.967 176.300 -0.338 0.000 1.170 109 M CA -0.190 54.734 55.300 -0.626 0.000 1.053 109 M CB 0.851 33.073 32.600 -0.630 0.000 1.601 109 M HN 0.577 nan 8.290 nan 0.000 0.459 110 L N 4.109 125.056 121.223 -0.461 0.000 2.728 110 L HA 0.307 4.647 4.340 0.001 0.000 0.238 110 L C -0.292 176.422 176.870 -0.259 0.000 1.143 110 L CA -0.317 54.300 54.840 -0.372 0.000 0.937 110 L CB -0.560 41.090 42.059 -0.682 0.000 1.225 110 L HN 0.752 nan 8.230 nan 0.000 0.507 111 N N -1.071 117.560 118.700 -0.114 0.000 2.509 111 N HA 0.485 5.225 4.740 0.001 0.000 0.280 111 N C -0.648 174.996 175.510 0.223 0.000 1.306 111 N CA -1.008 52.041 53.050 -0.000 0.000 0.782 111 N CB 1.211 39.667 38.487 -0.051 0.000 1.493 111 N HN -0.126 nan 8.380 nan 0.000 0.498 112 R N 0.090 120.716 120.500 0.209 0.000 2.500 112 R HA 0.305 4.646 4.340 0.001 0.000 0.277 112 R C 0.500 176.940 176.300 0.233 0.000 1.026 112 R CA -0.846 55.417 56.100 0.273 0.000 1.058 112 R CB 1.313 31.730 30.300 0.195 0.000 1.078 112 R HN 0.414 nan 8.270 nan 0.000 0.509 113 V N 1.601 121.673 119.914 0.264 0.000 2.594 113 V HA -0.141 3.980 4.120 0.001 0.000 0.253 113 V C 1.050 177.222 176.094 0.131 0.000 1.069 113 V CA 1.476 63.892 62.300 0.193 0.000 1.082 113 V CB -0.344 31.574 31.823 0.159 0.000 0.680 113 V HN 0.630 nan 8.190 nan 0.000 0.469 114 M N 0.354 120.029 119.600 0.124 0.000 2.243 114 M HA 0.444 4.924 4.480 0.001 0.000 0.324 114 M C -1.006 175.353 176.300 0.099 0.000 1.031 114 M CA -0.016 55.342 55.300 0.097 0.000 0.949 114 M CB 1.452 34.097 32.600 0.076 0.000 1.615 114 M HN 0.177 nan 8.290 nan 0.000 0.430 115 E N 3.564 123.820 120.200 0.093 0.000 2.331 115 E HA 0.324 4.674 4.350 0.001 0.000 0.275 115 E C -0.996 175.656 176.600 0.086 0.000 0.895 115 E CA -0.959 55.494 56.400 0.089 0.000 0.753 115 E CB 1.834 31.586 29.700 0.088 0.000 1.216 115 E HN 0.622 nan 8.360 nan 0.000 0.434 116 K N 0.862 121.309 120.400 0.079 0.000 3.071 116 K HA -0.292 4.028 4.320 0.001 0.000 0.262 116 K C 0.714 177.353 176.600 0.065 0.000 0.977 116 K CA 0.831 57.161 56.287 0.072 0.000 0.721 116 K CB -1.526 31.025 32.500 0.086 0.000 1.293 116 K HN 1.059 nan 8.250 nan 0.000 0.475 117 G N -1.647 107.188 108.800 0.059 0.000 2.205 117 G HA2 -0.338 3.623 3.960 0.001 0.000 0.261 117 G HA3 -0.338 3.623 3.960 0.001 0.000 0.261 117 G C 0.064 174.996 174.900 0.054 0.000 0.980 117 G CA 0.403 45.534 45.100 0.051 0.000 0.632 117 G HN 0.437 nan 8.290 nan 0.000 0.533 118 S N -0.479 115.261 115.700 0.067 0.000 2.600 118 S HA 0.712 5.182 4.470 0.001 0.000 0.300 118 S C 0.034 174.679 174.600 0.074 0.000 1.087 118 S CA -0.770 57.472 58.200 0.070 0.000 0.965 118 S CB 1.851 65.104 63.200 0.089 0.000 1.089 118 S HN 0.411 nan 8.310 nan 0.000 0.496 119 L N 2.985 124.247 121.223 0.064 0.000 2.433 119 L HA 0.256 4.596 4.340 0.001 0.000 0.284 119 L C 1.192 178.104 176.870 0.070 0.000 1.120 119 L CA -0.124 54.753 54.840 0.061 0.000 0.879 119 L CB 0.148 42.231 42.059 0.039 0.000 1.232 119 L HN 0.530 nan 8.230 nan 0.000 0.454 120 K N 1.542 121.997 120.400 0.092 0.000 2.393 120 K HA 0.185 4.505 4.320 0.001 0.000 0.193 120 K C -0.117 176.535 176.600 0.087 0.000 1.026 120 K CA 0.190 56.542 56.287 0.108 0.000 1.064 120 K CB 0.368 32.941 32.500 0.122 0.000 0.833 120 K HN 0.612 nan 8.250 nan 0.000 0.521 121 C N -0.431 118.920 119.300 0.085 0.000 3.283 121 C HA 0.612 5.073 4.460 0.001 0.000 0.359 121 C C -0.964 174.084 174.990 0.096 0.000 1.160 121 C CA -1.009 58.065 59.018 0.093 0.000 1.232 121 C CB 0.886 28.747 27.740 0.201 0.000 1.571 121 C HN 0.411 nan 8.230 nan 0.000 0.522 122 A N 2.913 125.780 122.820 0.078 0.000 2.386 122 A HA 0.516 4.837 4.320 0.001 0.000 0.248 122 A C 0.134 177.803 177.584 0.142 0.000 1.082 122 A CA 0.119 52.208 52.037 0.086 0.000 0.789 122 A CB 0.264 19.300 19.000 0.060 0.000 1.025 122 A HN 1.049 nan 8.150 nan 0.000 0.490 123 Q N 1.408 121.190 119.800 -0.030 0.000 2.489 123 Q HA 0.168 4.509 4.340 0.001 0.000 0.231 123 Q C -0.151 175.724 176.000 -0.209 0.000 1.273 123 Q CA 0.601 56.222 55.803 -0.303 0.000 0.898 123 Q CB -0.694 27.840 28.738 -0.340 0.000 1.545 123 Q HN 0.724 nan 8.270 nan 0.000 0.538 124 Y N 1.081 121.406 120.300 0.041 0.000 2.466 124 Y HA 0.313 4.864 4.550 0.001 0.000 0.272 124 Y C -0.458 175.800 175.900 0.596 0.000 1.169 124 Y CA -1.188 57.081 58.100 0.281 0.000 1.285 124 Y CB -0.311 38.185 38.460 0.061 0.000 1.078 124 Y HN 0.401 nan 8.280 nan 0.000 0.523 125 W N 0.818 121.994 121.300 -0.207 0.000 2.844 125 W HA 0.771 5.432 4.660 0.001 0.000 0.340 125 W C -3.127 173.298 176.519 -0.156 0.000 1.093 125 W CA -3.380 53.872 57.345 -0.156 0.000 1.212 125 W CB 0.876 30.094 29.460 -0.403 0.000 1.422 125 W HN -0.341 nan 8.180 nan 0.000 0.515 126 P HA 0.025 nan 4.420 nan 0.000 0.271 126 P C -0.139 177.036 177.300 -0.209 0.000 1.220 126 P CA 0.381 63.353 63.100 -0.213 0.000 0.768 126 P CB 1.355 32.981 31.700 -0.124 0.000 0.848 127 Q N 1.725 121.367 119.800 -0.263 0.000 2.403 127 Q HA 0.023 4.364 4.340 0.001 0.000 0.203 127 Q C 0.497 176.459 176.000 -0.063 0.000 0.932 127 Q CA 0.640 56.350 55.803 -0.155 0.000 0.945 127 Q CB 0.026 28.644 28.738 -0.200 0.000 1.045 127 Q HN 0.556 nan 8.270 nan 0.000 0.511 128 K N -2.255 118.103 120.400 -0.070 0.000 2.597 128 K HA 0.285 4.606 4.320 0.001 0.000 0.282 128 K C -0.571 176.001 176.600 -0.048 0.000 0.975 128 K CA -0.665 55.596 56.287 -0.043 0.000 0.867 128 K CB 0.975 33.447 32.500 -0.045 0.000 1.465 128 K HN -0.320 nan 8.250 nan 0.000 0.417 129 E N 1.216 121.395 120.200 -0.034 0.000 2.058 129 E HA -0.211 4.140 4.350 0.001 0.000 0.194 129 E C 1.000 177.573 176.600 -0.045 0.000 0.997 129 E CA 2.302 58.681 56.400 -0.035 0.000 0.801 129 E CB -0.072 29.614 29.700 -0.024 0.000 0.746 129 E HN 0.647 nan 8.360 nan 0.000 0.450 130 E N 0.520 120.692 120.200 -0.045 0.000 2.204 130 E HA -0.081 4.269 4.350 0.001 0.000 0.195 130 E C 0.131 176.693 176.600 -0.063 0.000 0.990 130 E CA 0.917 57.287 56.400 -0.049 0.000 0.821 130 E CB 0.053 29.727 29.700 -0.044 0.000 0.750 130 E HN 0.042 nan 8.360 nan 0.000 0.477 131 K N 2.104 122.460 120.400 -0.074 0.000 2.533 131 K HA 0.178 4.499 4.320 0.001 0.000 0.207 131 K C -0.855 175.675 176.600 -0.117 0.000 1.052 131 K CA -0.267 55.963 56.287 -0.094 0.000 1.030 131 K CB 0.828 33.270 32.500 -0.096 0.000 1.522 131 K HN 0.067 nan 8.250 nan 0.000 0.543 132 E N 1.360 121.490 120.200 -0.118 0.000 2.425 132 E HA 0.087 4.438 4.350 0.001 0.000 0.258 132 E C 0.032 176.505 176.600 -0.210 0.000 1.151 132 E CA 0.306 56.618 56.400 -0.147 0.000 0.958 132 E CB 0.497 30.118 29.700 -0.132 0.000 0.968 132 E HN 0.267 nan 8.360 nan 0.000 0.451 133 M N 1.538 120.966 119.600 -0.287 0.000 2.205 133 M HA 0.375 4.856 4.480 0.001 0.000 0.344 133 M C -0.767 175.171 176.300 -0.604 0.000 1.085 133 M CA -0.455 54.548 55.300 -0.496 0.000 1.001 133 M CB 0.912 33.146 32.600 -0.609 0.000 1.626 133 M HN 0.352 nan 8.290 nan 0.000 0.442 134 I N 3.096 123.338 120.570 -0.547 0.000 2.354 134 I HA 0.318 4.488 4.170 0.001 0.000 0.292 134 I C -1.056 174.763 176.117 -0.497 0.000 0.989 134 I CA -0.199 60.843 61.300 -0.430 0.000 1.188 134 I CB 1.079 38.954 38.000 -0.207 0.000 1.342 134 I HN 0.466 nan 8.210 nan 0.000 0.457 135 F N 5.277 125.215 119.950 -0.021 0.000 2.334 135 F HA 0.311 4.838 4.527 0.001 0.000 0.365 135 F C 1.414 177.211 175.800 -0.005 0.000 1.124 135 F CA -0.388 57.617 58.000 0.007 0.000 1.166 135 F CB 0.356 39.395 39.000 0.065 0.000 1.355 135 F HN 0.532 nan 8.300 nan 0.000 0.532 136 E N 1.232 121.492 120.200 0.099 0.000 2.208 136 E HA -0.172 4.178 4.350 0.001 0.000 0.193 136 E C 1.624 178.263 176.600 0.066 0.000 0.988 136 E CA 1.130 57.561 56.400 0.050 0.000 0.828 136 E CB 0.074 29.783 29.700 0.016 0.000 0.763 136 E HN 0.683 nan 8.360 nan 0.000 0.478 137 D N 0.358 120.812 120.400 0.090 0.000 2.149 137 D HA -0.128 4.512 4.640 0.001 0.000 0.201 137 D C 1.745 178.098 176.300 0.088 0.000 0.972 137 D CA 1.630 55.678 54.000 0.080 0.000 0.835 137 D CB -0.346 40.498 40.800 0.073 0.000 0.966 137 D HN 0.164 nan 8.370 nan 0.000 0.476 138 T N -3.827 110.790 114.554 0.104 0.000 3.085 138 T HA 0.145 4.495 4.350 0.001 0.000 0.264 138 T C 0.459 175.190 174.700 0.051 0.000 1.019 138 T CA -0.081 62.071 62.100 0.086 0.000 0.910 138 T CB -0.451 68.478 68.868 0.102 0.000 1.059 138 T HN 0.068 nan 8.240 nan 0.000 0.542 139 N N 0.522 119.258 118.700 0.059 0.000 2.746 139 N HA -0.111 4.630 4.740 0.001 0.000 0.250 139 N C -1.363 174.132 175.510 -0.025 0.000 1.055 139 N CA 0.193 53.249 53.050 0.010 0.000 0.699 139 N CB -1.572 36.900 38.487 -0.025 0.000 0.919 139 N HN 0.375 nan 8.380 nan 0.000 0.548 140 L N 0.267 121.528 121.223 0.062 0.000 2.362 140 L HA 0.562 4.903 4.340 0.001 0.000 0.271 140 L C 0.345 177.279 176.870 0.108 0.000 1.002 140 L CA -0.537 54.339 54.840 0.059 0.000 0.818 140 L CB 1.759 43.918 42.059 0.166 0.000 1.298 140 L HN 0.210 nan 8.230 nan 0.000 0.420 141 K N 2.255 122.662 120.400 0.012 0.000 2.270 141 K HA 0.712 5.033 4.320 0.001 0.000 0.255 141 K C -1.695 174.877 176.600 -0.047 0.000 0.936 141 K CA -0.666 55.598 56.287 -0.038 0.000 0.809 141 K CB 1.932 34.387 32.500 -0.074 0.000 1.131 141 K HN 0.427 nan 8.250 nan 0.000 0.427 142 L N 2.712 123.872 121.223 -0.105 0.000 2.381 142 L HA 0.500 4.840 4.340 0.001 0.000 0.274 142 L C -1.420 175.362 176.870 -0.147 0.000 0.988 142 L CA 0.104 54.846 54.840 -0.162 0.000 0.824 142 L CB 2.236 44.160 42.059 -0.225 0.000 1.263 142 L HN 0.660 nan 8.230 nan 0.000 0.410 143 T N 5.103 119.588 114.554 -0.114 0.000 2.848 143 T HA 0.409 4.759 4.350 0.001 0.000 0.285 143 T C -0.849 173.817 174.700 -0.056 0.000 0.995 143 T CA -0.448 61.603 62.100 -0.081 0.000 0.970 143 T CB 1.501 70.333 68.868 -0.061 0.000 0.976 143 T HN 0.492 nan 8.240 nan 0.000 0.441 144 L N 4.832 126.034 121.223 -0.036 0.000 2.500 144 L HA 0.206 4.547 4.340 0.001 0.000 0.272 144 L C 0.777 177.640 176.870 -0.011 0.000 1.149 144 L CA 0.172 55.008 54.840 -0.005 0.000 0.897 144 L CB -0.248 41.818 42.059 0.012 0.000 1.178 144 L HN 0.612 nan 8.230 nan 0.000 0.473 145 I N 2.457 123.022 120.570 -0.008 0.000 2.585 145 I HA 0.106 4.277 4.170 0.001 0.000 0.254 145 I C 0.875 176.991 176.117 -0.003 0.000 1.129 145 I CA 1.130 62.426 61.300 -0.007 0.000 1.455 145 I CB -1.114 36.882 38.000 -0.007 0.000 1.111 145 I HN 0.816 nan 8.210 nan 0.000 0.433 146 S N 0.341 116.042 115.700 0.002 0.000 2.688 146 S HA 0.451 4.922 4.470 0.001 0.000 0.266 146 S C -1.101 173.507 174.600 0.012 0.000 1.061 146 S CA -1.038 57.166 58.200 0.006 0.000 0.844 146 S CB 1.905 65.105 63.200 0.001 0.000 1.103 146 S HN 0.297 nan 8.310 nan 0.000 0.471 147 E N -0.234 119.976 120.200 0.017 0.000 2.408 147 E HA 0.667 5.017 4.350 0.001 0.000 0.275 147 E C -2.035 174.567 176.600 0.005 0.000 0.935 147 E CA -0.832 55.580 56.400 0.021 0.000 0.775 147 E CB 1.901 31.635 29.700 0.056 0.000 1.277 147 E HN 0.517 nan 8.360 nan 0.000 0.455 148 D N 2.219 122.615 120.400 -0.006 0.000 2.446 148 D HA 0.283 4.924 4.640 0.001 0.000 0.251 148 D C -1.012 175.240 176.300 -0.080 0.000 1.137 148 D CA -0.428 53.554 54.000 -0.030 0.000 0.890 148 D CB 0.611 41.403 40.800 -0.014 0.000 1.071 148 D HN 0.492 nan 8.370 nan 0.000 0.528 149 I N 4.145 124.665 120.570 -0.083 0.000 2.396 149 I HA 0.189 4.360 4.170 0.001 0.000 0.289 149 I C 0.776 176.766 176.117 -0.211 0.000 1.056 149 I CA -0.354 60.870 61.300 -0.126 0.000 1.365 149 I CB 0.599 38.561 38.000 -0.063 0.000 1.407 149 I HN 0.121 nan 8.210 nan 0.000 0.509 150 K N 3.398 123.569 120.400 -0.382 0.000 2.258 150 K HA 0.376 4.697 4.320 0.001 0.000 0.236 150 K C 1.124 177.542 176.600 -0.304 0.000 1.008 150 K CA -0.485 55.540 56.287 -0.438 0.000 0.869 150 K CB 1.519 33.465 32.500 -0.923 0.000 1.171 150 K HN 0.619 nan 8.250 nan 0.000 0.447 151 T N -2.033 112.422 114.554 -0.165 0.000 2.833 151 T HA -0.189 4.161 4.350 0.001 0.000 0.269 151 T C 1.636 176.345 174.700 0.016 0.000 1.054 151 T CA 1.473 63.560 62.100 -0.022 0.000 1.135 151 T CB -0.389 68.544 68.868 0.107 0.000 0.869 151 T HN 0.750 nan 8.240 nan 0.000 0.466 152 Y N 0.202 120.437 120.300 -0.109 0.000 2.500 152 Y HA 0.559 5.110 4.550 0.001 0.000 0.246 152 Y C 0.128 175.973 175.900 -0.093 0.000 1.146 152 Y CA -1.932 56.117 58.100 -0.085 0.000 1.230 152 Y CB 0.359 38.782 38.460 -0.063 0.000 1.214 152 Y HN 0.386 nan 8.280 nan 0.000 0.526 153 Y N -1.825 118.224 120.300 -0.419 0.000 2.641 153 Y HA 0.783 5.333 4.550 0.001 0.000 0.333 153 Y C -1.582 174.234 175.900 -0.140 0.000 1.174 153 Y CA -1.696 56.225 58.100 -0.298 0.000 1.057 153 Y CB 1.222 39.501 38.460 -0.302 0.000 1.322 153 Y HN -0.125 nan 8.280 nan 0.000 0.457 154 T N 2.508 117.126 114.554 0.106 0.000 2.886 154 T HA 0.621 4.971 4.350 0.001 0.000 0.292 154 T C -1.295 173.533 174.700 0.214 0.000 1.012 154 T CA -0.713 61.417 62.100 0.051 0.000 0.982 154 T CB 1.707 70.616 68.868 0.069 0.000 1.018 154 T HN 0.643 nan 8.240 nan 0.000 0.451 155 V N 3.776 123.763 119.914 0.121 0.000 2.483 155 V HA 0.599 4.720 4.120 0.001 0.000 0.295 155 V C 0.104 176.175 176.094 -0.038 0.000 1.035 155 V CA -0.978 61.317 62.300 -0.008 0.000 0.896 155 V CB 1.445 33.245 31.823 -0.037 0.000 0.986 155 V HN 0.722 nan 8.190 nan 0.000 0.447 156 R N 2.674 123.132 120.500 -0.071 0.000 2.711 156 R HA 0.556 4.896 4.340 0.001 0.000 0.284 156 R C -0.793 175.459 176.300 -0.080 0.000 0.968 156 R CA -0.745 55.340 56.100 -0.025 0.000 0.924 156 R CB 2.311 32.632 30.300 0.035 0.000 1.162 156 R HN 0.767 nan 8.270 nan 0.000 0.465 157 Q N 2.917 122.690 119.800 -0.044 0.000 2.314 157 Q HA 0.291 4.632 4.340 0.001 0.000 0.259 157 Q C -1.228 174.761 176.000 -0.018 0.000 0.951 157 Q CA -0.707 55.073 55.803 -0.038 0.000 0.909 157 Q CB 0.945 29.666 28.738 -0.027 0.000 1.236 157 Q HN 0.244 nan 8.270 nan 0.000 0.444 158 L N 2.915 124.130 121.223 -0.014 0.000 2.334 158 L HA 0.491 4.831 4.340 0.001 0.000 0.272 158 L C -0.343 176.514 176.870 -0.022 0.000 1.020 158 L CA -0.342 54.480 54.840 -0.029 0.000 0.812 158 L CB 1.644 43.675 42.059 -0.047 0.000 1.264 158 L HN 0.740 nan 8.230 nan 0.000 0.439 159 E N 1.957 122.136 120.200 -0.037 0.000 2.176 159 E HA 0.428 4.778 4.350 0.001 0.000 0.267 159 E C -1.556 175.028 176.600 -0.026 0.000 0.893 159 E CA -0.518 55.878 56.400 -0.007 0.000 0.761 159 E CB 1.601 31.302 29.700 0.002 0.000 1.133 159 E HN 0.518 nan 8.360 nan 0.000 0.409 160 L N 4.641 125.894 121.223 0.050 0.000 2.280 160 L HA 0.411 4.752 4.340 0.001 0.000 0.287 160 L C -0.764 176.226 176.870 0.200 0.000 1.023 160 L CA -0.414 54.487 54.840 0.102 0.000 0.819 160 L CB 1.228 43.422 42.059 0.225 0.000 1.212 160 L HN 0.691 nan 8.230 nan 0.000 0.420 161 E N 4.493 124.720 120.200 0.045 0.000 2.113 161 E HA 0.087 4.438 4.350 0.001 0.000 0.273 161 E C -0.554 175.886 176.600 -0.267 0.000 0.924 161 E CA -0.717 55.654 56.400 -0.048 0.000 0.764 161 E CB 1.023 30.698 29.700 -0.042 0.000 1.104 161 E HN 0.495 nan 8.360 nan 0.000 0.406 162 N N 5.848 124.139 118.700 -0.683 0.000 2.406 162 N HA -0.055 4.686 4.740 0.001 0.000 0.269 162 N C 0.669 175.959 175.510 -0.366 0.000 1.210 162 N CA -0.092 52.484 53.050 -0.791 0.000 0.966 162 N CB 0.467 37.994 38.487 -1.601 0.000 1.293 162 N HN 0.561 nan 8.380 nan 0.000 0.491 163 L N 3.232 124.317 121.223 -0.229 0.000 2.189 163 L HA -0.130 4.211 4.340 0.001 0.000 0.214 163 L C 2.022 178.826 176.870 -0.110 0.000 1.097 163 L CA 1.449 56.210 54.840 -0.131 0.000 0.764 163 L CB -1.332 40.673 42.059 -0.089 0.000 0.900 163 L HN 0.545 nan 8.230 nan 0.000 0.436 164 T N -1.808 112.666 114.554 -0.134 0.000 2.995 164 T HA -0.084 4.266 4.350 0.001 0.000 0.269 164 T C 1.539 176.200 174.700 -0.065 0.000 1.091 164 T CA 1.548 63.596 62.100 -0.087 0.000 1.128 164 T CB -0.153 68.665 68.868 -0.084 0.000 0.891 164 T HN 0.578 nan 8.240 nan 0.000 0.492 165 T N -1.869 112.634 114.554 -0.085 0.000 3.016 165 T HA 0.218 4.568 4.350 0.001 0.000 0.271 165 T C 0.648 175.336 174.700 -0.021 0.000 0.968 165 T CA -0.246 61.836 62.100 -0.029 0.000 0.891 165 T CB 0.069 68.939 68.868 0.004 0.000 1.149 165 T HN 0.282 nan 8.240 nan 0.000 0.524 166 Q N 0.677 120.442 119.800 -0.059 0.000 2.481 166 Q HA -0.166 4.174 4.340 0.001 0.000 0.258 166 Q C -0.583 175.431 176.000 0.023 0.000 0.961 166 Q CA 0.785 56.569 55.803 -0.031 0.000 1.121 166 Q CB -1.794 26.936 28.738 -0.013 0.000 1.503 166 Q HN 0.741 nan 8.270 nan 0.000 0.544 167 E N 0.199 120.431 120.200 0.053 0.000 2.408 167 E HA 0.284 4.634 4.350 0.001 0.000 0.259 167 E C -0.064 176.713 176.600 0.295 0.000 1.110 167 E CA 0.444 56.977 56.400 0.221 0.000 0.929 167 E CB 0.870 30.846 29.700 0.460 0.000 0.971 167 E HN -0.025 nan 8.360 nan 0.000 0.438 168 T N 1.658 116.423 114.554 0.350 0.000 2.912 168 T HA 0.463 4.813 4.350 0.001 0.000 0.299 168 T C -1.024 173.833 174.700 0.262 0.000 1.052 168 T CA -0.737 61.545 62.100 0.303 0.000 0.996 168 T CB 0.939 69.891 68.868 0.141 0.000 1.070 168 T HN 0.308 nan 8.240 nan 0.000 0.465 169 R N 1.604 122.261 120.500 0.261 0.000 2.725 169 R HA 0.416 4.756 4.340 0.001 0.000 0.277 169 R C -0.988 175.362 176.300 0.083 0.000 0.987 169 R CA -0.941 55.218 56.100 0.099 0.000 0.901 169 R CB 2.423 32.702 30.300 -0.035 0.000 1.207 169 R HN 0.569 nan 8.270 nan 0.000 0.463 170 E N 3.863 124.086 120.200 0.037 0.000 2.174 170 E HA 0.218 4.568 4.350 0.001 0.000 0.282 170 E C -0.663 175.948 176.600 0.018 0.000 0.992 170 E CA -0.521 55.895 56.400 0.027 0.000 0.803 170 E CB 0.814 30.523 29.700 0.014 0.000 1.090 170 E HN 0.319 nan 8.360 nan 0.000 0.396 171 I N 5.146 125.743 120.570 0.046 0.000 2.378 171 I HA 0.213 4.384 4.170 0.001 0.000 0.291 171 I C -0.322 175.826 176.117 0.051 0.000 0.992 171 I CA -1.006 60.346 61.300 0.087 0.000 1.154 171 I CB 0.951 39.084 38.000 0.222 0.000 1.315 171 I HN 0.516 nan 8.210 nan 0.000 0.448 172 L N 6.339 127.567 121.223 0.009 0.000 2.290 172 L HA 0.269 4.609 4.340 0.001 0.000 0.284 172 L C 0.350 177.112 176.870 -0.181 0.000 1.078 172 L CA 0.061 54.805 54.840 -0.160 0.000 0.815 172 L CB -0.079 41.885 42.059 -0.160 0.000 1.162 172 L HN 0.436 nan 8.230 nan 0.000 0.435 173 H N 4.654 123.480 119.070 -0.406 0.000 2.541 173 H HA 0.312 4.868 4.556 0.001 0.000 0.316 173 H C -1.399 173.650 175.328 -0.465 0.000 1.043 173 H CA -0.513 55.359 56.048 -0.294 0.000 1.232 173 H CB 0.632 30.254 29.762 -0.233 0.000 1.406 173 H HN 0.356 nan 8.280 nan 0.000 0.469 174 F N 4.724 124.530 119.950 -0.239 0.000 2.332 174 F HA 0.145 4.673 4.527 0.001 0.000 0.368 174 F C 0.253 176.107 175.800 0.090 0.000 1.110 174 F CA -0.724 57.222 58.000 -0.090 0.000 1.087 174 F CB 0.656 39.488 39.000 -0.281 0.000 1.235 174 F HN 0.567 nan 8.300 nan 0.000 0.470 175 H N 3.862 123.067 119.070 0.224 0.000 2.638 175 H HA 0.240 4.797 4.556 0.001 0.000 0.303 175 H C -1.571 173.918 175.328 0.268 0.000 1.034 175 H CA -1.388 54.721 56.048 0.103 0.000 1.225 175 H CB 0.253 30.007 29.762 -0.014 0.000 1.394 175 H HN 0.514 nan 8.280 nan 0.000 0.477 176 Y N 4.177 124.550 120.300 0.122 0.000 2.436 176 Y HA 0.164 4.714 4.550 0.001 0.000 0.343 176 Y C 0.995 176.865 175.900 -0.051 0.000 1.008 176 Y CA 0.272 58.252 58.100 -0.200 0.000 1.241 176 Y CB 0.894 38.978 38.460 -0.627 0.000 1.153 176 Y HN 0.700 nan 8.280 nan 0.000 0.521 177 T N -1.466 113.141 114.554 0.088 0.000 3.132 177 T HA 0.078 4.429 4.350 0.001 0.000 0.274 177 T C 0.576 175.380 174.700 0.174 0.000 1.011 177 T CA 0.410 62.533 62.100 0.039 0.000 0.899 177 T CB -0.325 68.445 68.868 -0.162 0.000 1.089 177 T HN 0.603 nan 8.240 nan 0.000 0.543 178 T N -2.339 112.407 114.554 0.321 0.000 3.339 178 T HA 0.257 4.607 4.350 0.001 0.000 0.292 178 T C -0.627 174.302 174.700 0.383 0.000 1.012 178 T CA -0.692 61.572 62.100 0.274 0.000 0.937 178 T CB -0.290 68.707 68.868 0.216 0.000 1.164 178 T HN 0.370 nan 8.240 nan 0.000 0.509 179 W N 4.342 125.762 121.300 0.199 0.000 2.311 179 W HA 0.532 5.192 4.660 0.001 0.000 0.317 179 W C -3.124 173.342 176.519 -0.090 0.000 1.065 179 W CA -3.454 53.847 57.345 -0.074 0.000 1.364 179 W CB 0.980 30.146 29.460 -0.489 0.000 1.233 179 W HN 0.065 nan 8.180 nan 0.000 0.409 180 P HA -0.005 nan 4.420 nan 0.000 0.275 180 P C -0.244 177.099 177.300 0.071 0.000 1.227 180 P CA -0.014 63.181 63.100 0.159 0.000 0.781 180 P CB 0.745 32.521 31.700 0.126 0.000 0.906 181 D N 2.511 122.913 120.400 0.003 0.000 2.586 181 D HA -0.098 4.543 4.640 0.001 0.000 0.234 181 D C 0.348 176.688 176.300 0.067 0.000 1.132 181 D CA 0.526 54.473 54.000 -0.087 0.000 0.860 181 D CB -0.336 40.459 40.800 -0.008 0.000 1.159 181 D HN 0.326 nan 8.370 nan 0.000 0.490 182 F N -0.222 119.687 119.950 -0.068 0.000 3.048 182 F HA -0.246 4.281 4.527 0.001 0.000 0.287 182 F C 1.286 177.078 175.800 -0.013 0.000 0.796 182 F CA 0.997 58.970 58.000 -0.045 0.000 1.111 182 F CB -1.540 37.435 39.000 -0.041 0.000 1.320 182 F HN 0.386 nan 8.300 nan 0.000 0.430 183 G N -0.706 108.182 108.800 0.147 0.000 3.008 183 G HA2 0.765 4.726 3.960 0.001 0.000 0.181 183 G HA3 0.765 4.726 3.960 0.001 0.000 0.181 183 G C -0.523 174.483 174.900 0.177 0.000 1.309 183 G CA 0.012 45.184 45.100 0.120 0.000 1.009 183 G HN 0.750 nan 8.290 nan 0.000 0.584 184 V N -3.286 116.600 119.914 -0.047 0.000 3.078 184 V HA 0.767 4.887 4.120 0.001 0.000 0.311 184 V C -2.912 172.597 176.094 -0.974 0.000 1.138 184 V CA -2.411 59.573 62.300 -0.527 0.000 1.007 184 V CB 1.717 33.217 31.823 -0.539 0.000 1.045 184 V HN 0.526 nan 8.190 nan 0.000 0.432 185 P HA 0.211 nan 4.420 nan 0.000 0.269 185 P C 0.660 177.637 177.300 -0.539 0.000 1.217 185 P CA 0.124 62.506 63.100 -1.197 0.000 0.783 185 P CB 0.472 31.390 31.700 -1.302 0.000 0.898 186 E N -0.040 120.005 120.200 -0.257 0.000 2.118 186 E HA -0.111 4.240 4.350 0.001 0.000 0.195 186 E C 0.356 176.912 176.600 -0.073 0.000 0.992 186 E CA 1.315 57.632 56.400 -0.139 0.000 0.804 186 E CB 0.016 29.645 29.700 -0.117 0.000 0.741 186 E HN 0.605 nan 8.360 nan 0.000 0.458 187 S N -2.429 113.251 115.700 -0.033 0.000 2.611 187 S HA 0.203 4.673 4.470 0.001 0.000 0.268 187 S C -2.637 172.074 174.600 0.185 0.000 1.156 187 S CA -1.285 56.959 58.200 0.074 0.000 0.817 187 S CB 1.666 64.855 63.200 -0.018 0.000 1.122 187 S HN -0.308 nan 8.310 nan 0.000 0.466 188 P HA -0.074 nan 4.420 nan 0.000 0.216 188 P C 1.538 178.721 177.300 -0.195 0.000 1.150 188 P CA 2.300 65.307 63.100 -0.154 0.000 0.843 188 P CB -0.234 31.235 31.700 -0.384 0.000 0.787 189 A N -0.149 122.558 122.820 -0.189 0.000 1.898 189 A HA -0.157 4.163 4.320 0.001 0.000 0.216 189 A C 2.338 179.852 177.584 -0.117 0.000 1.181 189 A CA 2.229 54.123 52.037 -0.238 0.000 0.620 189 A CB -1.456 17.534 19.000 -0.017 0.000 0.819 189 A HN 0.335 nan 8.150 nan 0.000 0.442 190 S N -0.949 114.705 115.700 -0.077 0.000 2.387 190 S HA -0.111 4.359 4.470 0.001 0.000 0.226 190 S C 1.792 176.480 174.600 0.146 0.000 1.026 190 S CA 1.122 59.263 58.200 -0.098 0.000 0.972 190 S CB -0.784 62.123 63.200 -0.489 0.000 0.814 190 S HN 0.507 nan 8.310 nan 0.000 0.477 191 F N 2.877 122.867 119.950 0.068 0.000 2.043 191 F HA -0.080 4.447 4.527 0.001 0.000 0.297 191 F C 1.951 177.833 175.800 0.136 0.000 1.121 191 F CA 1.390 59.492 58.000 0.170 0.000 1.199 191 F CB -0.664 38.401 39.000 0.108 0.000 0.968 191 F HN 0.115 nan 8.300 nan 0.000 0.478 192 L N 0.230 121.265 121.223 -0.313 0.000 2.079 192 L HA -0.274 4.066 4.340 0.001 0.000 0.210 192 L C 2.279 178.990 176.870 -0.265 0.000 1.081 192 L CA 1.883 56.374 54.840 -0.582 0.000 0.752 192 L CB -0.930 40.264 42.059 -1.442 0.000 0.896 192 L HN 0.306 nan 8.230 nan 0.000 0.433 193 N N 0.059 118.718 118.700 -0.069 0.000 2.084 193 N HA -0.271 4.470 4.740 0.001 0.000 0.190 193 N C 1.823 177.379 175.510 0.076 0.000 1.030 193 N CA 1.313 54.444 53.050 0.135 0.000 0.849 193 N CB -0.268 38.373 38.487 0.256 0.000 1.012 193 N HN 0.243 nan 8.380 nan 0.000 0.423 194 F N 0.363 120.248 119.950 -0.108 0.000 2.126 194 F HA -0.126 4.401 4.527 0.001 0.000 0.299 194 F C 1.957 177.630 175.800 -0.211 0.000 1.096 194 F CA 0.972 58.786 58.000 -0.309 0.000 1.255 194 F CB -0.413 38.517 39.000 -0.117 0.000 0.997 194 F HN 0.175 nan 8.300 nan 0.000 0.479 195 L N -0.382 120.770 121.223 -0.118 0.000 2.046 195 L HA -0.172 4.168 4.340 0.001 0.000 0.208 195 L C 1.974 178.715 176.870 -0.214 0.000 1.077 195 L CA 1.896 56.606 54.840 -0.217 0.000 0.747 195 L CB -1.331 40.440 42.059 -0.480 0.000 0.896 195 L HN 0.124 nan 8.230 nan 0.000 0.432 196 F N -0.074 119.700 119.950 -0.293 0.000 2.206 196 F HA -0.082 4.446 4.527 0.001 0.000 0.298 196 F C 2.439 178.098 175.800 -0.235 0.000 1.090 196 F CA 0.921 58.784 58.000 -0.228 0.000 1.323 196 F CB -0.631 38.287 39.000 -0.137 0.000 1.028 196 F HN 0.013 nan 8.300 nan 0.000 0.492 197 K N 0.351 120.688 120.400 -0.104 0.000 2.089 197 K HA -0.180 4.141 4.320 0.001 0.000 0.210 197 K C 2.056 178.407 176.600 -0.416 0.000 1.048 197 K CA 1.734 57.900 56.287 -0.202 0.000 0.926 197 K CB -0.730 31.599 32.500 -0.284 0.000 0.714 197 K HN 0.171 nan 8.250 nan 0.000 0.448 198 V N 0.575 120.048 119.914 -0.735 0.000 2.453 198 V HA -0.169 3.952 4.120 0.001 0.000 0.247 198 V C 2.384 178.167 176.094 -0.517 0.000 1.048 198 V CA 1.339 63.014 62.300 -1.042 0.000 1.049 198 V CB -0.487 30.742 31.823 -0.990 0.000 0.672 198 V HN 0.269 nan 8.190 nan 0.000 0.457 199 R N 0.196 120.458 120.500 -0.396 0.000 2.082 199 R HA -0.157 4.184 4.340 0.001 0.000 0.234 199 R C 2.424 178.601 176.300 -0.206 0.000 1.136 199 R CA 1.734 57.640 56.100 -0.322 0.000 0.935 199 R CB -0.421 29.573 30.300 -0.510 0.000 0.842 199 R HN 0.486 nan 8.270 nan 0.000 0.430 200 E N 0.571 120.672 120.200 -0.166 0.000 2.171 200 E HA -0.195 4.155 4.350 0.001 0.000 0.197 200 E C 1.900 178.491 176.600 -0.016 0.000 0.997 200 E CA 1.715 58.081 56.400 -0.057 0.000 0.810 200 E CB -0.232 29.465 29.700 -0.006 0.000 0.738 200 E HN 0.372 nan 8.360 nan 0.000 0.467 201 S N -0.760 114.923 115.700 -0.030 0.000 2.547 201 S HA 0.011 4.482 4.470 0.001 0.000 0.235 201 S C 1.671 176.309 174.600 0.063 0.000 0.980 201 S CA 1.147 59.388 58.200 0.068 0.000 0.941 201 S CB -0.026 63.288 63.200 0.192 0.000 0.763 201 S HN 0.369 nan 8.310 nan 0.000 0.532 202 G N 0.293 109.107 108.800 0.023 0.000 2.199 202 G HA2 -0.310 3.650 3.960 0.001 0.000 0.254 202 G HA3 -0.310 3.650 3.960 0.001 0.000 0.254 202 G C 1.017 175.978 174.900 0.101 0.000 0.982 202 G CA 0.487 45.631 45.100 0.074 0.000 0.632 202 G HN 0.665 nan 8.290 nan 0.000 0.529 203 S N -0.074 115.643 115.700 0.028 0.000 2.481 203 S HA 0.197 4.668 4.470 0.001 0.000 0.231 203 S C 2.003 176.628 174.600 0.041 0.000 0.996 203 S CA 0.972 59.174 58.200 0.003 0.000 0.942 203 S CB -0.053 63.168 63.200 0.035 0.000 0.768 203 S HN 0.475 nan 8.310 nan 0.000 0.520 204 L N 1.013 122.240 121.223 0.008 0.000 2.591 204 L HA 0.168 4.509 4.340 0.001 0.000 0.228 204 L C 0.643 177.507 176.870 -0.009 0.000 1.133 204 L CA -0.002 54.827 54.840 -0.018 0.000 0.880 204 L CB -0.100 41.919 42.059 -0.067 0.000 1.033 204 L HN 0.102 nan 8.230 nan 0.000 0.450 205 S N 0.561 116.299 115.700 0.064 0.000 2.592 205 S HA 0.167 4.638 4.470 0.001 0.000 0.271 205 S C -1.341 173.235 174.600 -0.039 0.000 1.326 205 S CA -0.926 57.276 58.200 0.003 0.000 1.024 205 S CB 1.041 64.246 63.200 0.008 0.000 0.921 205 S HN 0.043 nan 8.310 nan 0.000 0.527 206 P HA -0.011 nan 4.420 nan 0.000 0.241 206 P C 0.491 177.707 177.300 -0.140 0.000 1.191 206 P CA 0.458 63.498 63.100 -0.100 0.000 0.771 206 P CB -0.118 31.528 31.700 -0.090 0.000 0.929 207 E N -0.956 119.104 120.200 -0.234 0.000 2.478 207 E HA -0.105 4.246 4.350 0.001 0.000 0.198 207 E C 0.124 176.475 176.600 -0.416 0.000 1.046 207 E CA 0.443 56.649 56.400 -0.324 0.000 0.870 207 E CB -0.744 28.739 29.700 -0.362 0.000 0.818 207 E HN 0.429 nan 8.360 nan 0.000 0.527 208 H N -0.466 118.569 119.070 -0.059 0.000 2.595 208 H HA 0.517 5.074 4.556 0.001 0.000 0.346 208 H C 0.688 175.969 175.328 -0.078 0.000 1.181 208 H CA -0.837 55.172 56.048 -0.065 0.000 1.242 208 H CB 1.501 31.232 29.762 -0.051 0.000 1.652 208 H HN 0.180 nan 8.280 nan 0.000 0.548 209 G N 0.769 109.607 108.800 0.064 0.000 2.716 209 G HA2 0.131 4.091 3.960 0.001 0.000 0.251 209 G HA3 0.131 4.091 3.960 0.001 0.000 0.251 209 G C -2.294 172.592 174.900 -0.024 0.000 1.224 209 G CA -0.945 44.146 45.100 -0.015 0.000 0.891 209 G HN 0.396 nan 8.290 nan 0.000 0.561 210 P HA 0.109 nan 4.420 nan 0.000 0.268 210 P C 0.331 177.605 177.300 -0.044 0.000 1.205 210 P CA -0.361 62.690 63.100 -0.082 0.000 0.771 210 P CB 1.007 32.646 31.700 -0.102 0.000 0.858 211 V N 4.269 124.177 119.914 -0.010 0.000 2.788 211 V HA -0.051 4.070 4.120 0.001 0.000 0.307 211 V C 0.106 176.228 176.094 0.048 0.000 1.069 211 V CA 0.283 62.609 62.300 0.043 0.000 1.173 211 V CB 0.660 32.551 31.823 0.112 0.000 0.925 211 V HN 0.201 nan 8.190 nan 0.000 0.492 212 V N 7.521 127.435 119.914 0.000 0.000 2.383 212 V HA 0.364 4.484 4.120 0.001 0.000 0.275 212 V C -0.011 176.103 176.094 0.034 0.000 1.036 212 V CA -0.335 61.945 62.300 -0.034 0.000 0.889 212 V CB 1.296 32.998 31.823 -0.201 0.000 0.985 212 V HN 0.634 nan 8.190 nan 0.000 0.459 213 V N 5.273 125.210 119.914 0.038 0.000 2.581 213 V HA 0.645 4.766 4.120 0.001 0.000 0.303 213 V C -0.394 175.715 176.094 0.025 0.000 1.041 213 V CA -0.639 61.644 62.300 -0.029 0.000 0.907 213 V CB 1.660 33.446 31.823 -0.061 0.000 0.994 213 V HN 1.160 nan 8.190 nan 0.000 0.442 214 H N 1.586 120.584 119.070 -0.120 0.000 2.980 214 H HA 0.826 5.383 4.556 0.001 0.000 0.367 214 H C -0.178 175.039 175.328 -0.184 0.000 1.206 214 H CA -0.386 55.588 56.048 -0.124 0.000 1.126 214 H CB 1.504 31.221 29.762 -0.075 0.000 1.838 214 H HN 0.768 nan 8.280 nan 0.000 0.552 215 C N 0.061 119.288 119.300 -0.122 0.000 3.808 215 C HA 0.590 5.051 4.460 0.001 0.000 0.158 215 C C 2.053 177.089 174.990 0.077 0.000 2.878 215 C CA 0.176 59.083 59.018 -0.186 0.000 1.915 215 C CB 0.741 28.279 27.740 -0.336 0.000 3.549 215 C HN 0.848 nan 8.230 nan 0.000 0.438 216 S N 0.189 115.885 115.700 -0.006 0.000 2.404 216 S HA 0.168 4.638 4.470 0.001 0.000 0.223 216 S C 1.830 176.534 174.600 0.174 0.000 1.040 216 S CA 1.304 59.565 58.200 0.102 0.000 0.957 216 S CB -0.633 62.633 63.200 0.110 0.000 0.826 216 S HN 0.978 nan 8.310 nan 0.000 0.491 217 A N -0.332 122.572 122.820 0.139 0.000 2.147 217 A HA 0.524 4.844 4.320 0.001 0.000 0.211 217 A C 1.621 179.239 177.584 0.058 0.000 1.160 217 A CA 0.896 53.053 52.037 0.200 0.000 0.781 217 A CB -0.761 18.281 19.000 0.071 0.000 0.842 217 A HN 1.332 nan 8.150 nan 0.000 0.475 218 G N -0.244 108.551 108.800 -0.008 0.000 2.147 218 G HA2 -0.297 3.664 3.960 0.001 0.000 0.244 218 G HA3 -0.297 3.664 3.960 0.001 0.000 0.244 218 G C 0.709 175.572 174.900 -0.062 0.000 1.005 218 G CA 0.914 45.996 45.100 -0.030 0.000 0.713 218 G HN 1.291 nan 8.290 nan 0.000 0.515 219 I N -4.438 116.074 120.570 -0.096 0.000 4.046 219 I HA 0.458 4.629 4.170 0.001 0.000 0.285 219 I C 2.070 178.117 176.117 -0.117 0.000 1.183 219 I CA 0.894 62.145 61.300 -0.081 0.000 1.337 219 I CB -0.547 37.426 38.000 -0.045 0.000 1.478 219 I HN 0.042 nan 8.210 nan 0.000 0.452 220 G N 1.842 110.516 108.800 -0.211 0.000 2.616 220 G HA2 -0.106 3.855 3.960 0.001 0.000 0.215 220 G HA3 -0.106 3.855 3.960 0.001 0.000 0.215 220 G C 1.674 176.419 174.900 -0.260 0.000 1.284 220 G CA 0.820 45.779 45.100 -0.234 0.000 0.823 220 G HN 0.251 nan 8.290 nan 0.000 0.569 221 R N 0.339 120.539 120.500 -0.500 0.000 2.091 221 R HA -0.061 4.279 4.340 0.001 0.000 0.238 221 R C 3.049 179.011 176.300 -0.563 0.000 1.136 221 R CA 1.601 57.168 56.100 -0.888 0.000 0.959 221 R CB -0.427 28.991 30.300 -1.470 0.000 0.856 221 R HN 0.336 nan 8.270 nan 0.000 0.437 222 S N 0.025 115.503 115.700 -0.369 0.000 2.368 222 S HA -0.097 4.373 4.470 0.001 0.000 0.225 222 S C 2.087 176.665 174.600 -0.038 0.000 1.030 222 S CA 1.246 59.339 58.200 -0.177 0.000 0.999 222 S CB -0.489 62.619 63.200 -0.153 0.000 0.844 222 S HN 0.613 nan 8.310 nan 0.000 0.459 223 G N 1.552 110.320 108.800 -0.054 0.000 2.440 223 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 223 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 223 G C 1.447 176.374 174.900 0.044 0.000 1.154 223 G CA 1.561 46.661 45.100 -0.001 0.000 0.767 223 G HN 0.484 nan 8.290 nan 0.000 0.552 224 T N 0.830 115.428 114.554 0.073 0.000 2.622 224 T HA -0.179 4.171 4.350 0.001 0.000 0.266 224 T C 1.913 176.736 174.700 0.205 0.000 1.047 224 T CA 1.323 63.510 62.100 0.146 0.000 1.159 224 T CB -0.403 68.631 68.868 0.277 0.000 0.863 224 T HN 0.242 nan 8.240 nan 0.000 0.422 225 F N 1.532 121.618 119.950 0.226 0.000 2.043 225 F HA -0.259 4.269 4.527 0.001 0.000 0.297 225 F C 2.537 178.437 175.800 0.167 0.000 1.118 225 F CA 1.325 59.560 58.000 0.391 0.000 1.202 225 F CB -0.787 38.392 39.000 0.298 0.000 0.965 225 F HN 0.202 nan 8.300 nan 0.000 0.482 226 C N 0.009 119.334 119.300 0.041 0.000 2.440 226 C HA -0.114 4.347 4.460 0.001 0.000 0.278 226 C C 2.625 177.496 174.990 -0.198 0.000 1.295 226 C CA 0.766 59.571 59.018 -0.355 0.000 1.738 226 C CB -1.522 25.830 27.740 -0.646 0.000 1.987 226 C HN 0.674 nan 8.230 nan 0.000 0.492 227 L N 2.143 123.327 121.223 -0.064 0.000 2.017 227 L HA -0.019 4.322 4.340 0.001 0.000 0.208 227 L C 2.605 179.461 176.870 -0.024 0.000 1.073 227 L CA 2.353 57.182 54.840 -0.018 0.000 0.745 227 L CB -0.989 41.084 42.059 0.024 0.000 0.894 227 L HN 0.251 nan 8.230 nan 0.000 0.432 228 A N -0.559 122.246 122.820 -0.024 0.000 1.865 228 A HA -0.319 4.001 4.320 0.001 0.000 0.217 228 A C 2.115 179.691 177.584 -0.013 0.000 1.191 228 A CA 2.078 54.112 52.037 -0.006 0.000 0.623 228 A CB -1.227 17.812 19.000 0.065 0.000 0.826 228 A HN 0.601 nan 8.150 nan 0.000 0.444 229 D N -1.052 119.293 120.400 -0.092 0.000 2.104 229 D HA -0.129 4.512 4.640 0.001 0.000 0.194 229 D C 1.957 178.263 176.300 0.009 0.000 0.994 229 D CA 2.107 56.046 54.000 -0.102 0.000 0.830 229 D CB -0.268 40.410 40.800 -0.204 0.000 0.959 229 D HN 0.380 nan 8.370 nan 0.000 0.452 230 T N -0.911 113.679 114.554 0.061 0.000 2.746 230 T HA -0.158 4.193 4.350 0.001 0.000 0.267 230 T C 2.258 176.988 174.700 0.050 0.000 1.039 230 T CA 1.198 63.357 62.100 0.098 0.000 1.142 230 T CB -0.724 68.229 68.868 0.142 0.000 0.866 230 T HN 0.289 nan 8.240 nan 0.000 0.444 231 C N 1.010 120.325 119.300 0.025 0.000 2.413 231 C HA -0.005 4.456 4.460 0.001 0.000 0.276 231 C C 2.714 177.718 174.990 0.023 0.000 1.248 231 C CA 0.490 59.514 59.018 0.010 0.000 1.742 231 C CB -1.409 26.315 27.740 -0.027 0.000 2.017 231 C HN 0.519 nan 8.230 nan 0.000 0.481 232 L N -0.108 121.134 121.223 0.031 0.000 2.056 232 L HA -0.153 4.187 4.340 0.001 0.000 0.207 232 L C 2.622 179.525 176.870 0.056 0.000 1.078 232 L CA 1.104 55.982 54.840 0.063 0.000 0.749 232 L CB -0.662 41.448 42.059 0.085 0.000 0.901 232 L HN 0.414 nan 8.230 nan 0.000 0.433 233 L N -0.529 120.712 121.223 0.030 0.000 1.990 233 L HA -0.290 4.050 4.340 0.001 0.000 0.213 233 L C 2.630 179.517 176.870 0.028 0.000 1.072 233 L CA 1.402 56.255 54.840 0.021 0.000 0.755 233 L CB -0.154 41.912 42.059 0.011 0.000 0.889 233 L HN 0.247 nan 8.230 nan 0.000 0.432 234 L N -0.650 120.592 121.223 0.031 0.000 1.990 234 L HA -0.328 4.013 4.340 0.001 0.000 0.213 234 L C 2.592 179.481 176.870 0.033 0.000 1.072 234 L CA 2.143 57.001 54.840 0.031 0.000 0.755 234 L CB -1.138 40.940 42.059 0.032 0.000 0.889 234 L HN 0.392 nan 8.230 nan 0.000 0.432 235 M N -0.894 118.729 119.600 0.039 0.000 2.106 235 M HA -0.284 4.197 4.480 0.001 0.000 0.259 235 M C 1.907 178.236 176.300 0.048 0.000 1.068 235 M CA 2.019 57.346 55.300 0.045 0.000 1.100 235 M CB -0.225 32.409 32.600 0.056 0.000 1.351 235 M HN 0.205 nan 8.290 nan 0.000 0.404 236 D N 0.509 120.942 120.400 0.056 0.000 2.097 236 D HA -0.191 4.449 4.640 0.001 0.000 0.195 236 D C 1.860 178.181 176.300 0.034 0.000 0.989 236 D CA 1.756 55.790 54.000 0.056 0.000 0.827 236 D CB -0.133 40.704 40.800 0.062 0.000 0.966 236 D HN 0.572 nan 8.370 nan 0.000 0.456 237 K N 0.475 120.890 120.400 0.025 0.000 2.228 237 K HA -0.067 4.253 4.320 0.001 0.000 0.202 237 K C 1.868 178.477 176.600 0.014 0.000 1.051 237 K CA 0.685 56.982 56.287 0.016 0.000 0.960 237 K CB -0.108 32.399 32.500 0.011 0.000 0.743 237 K HN 0.204 nan 8.250 nan 0.000 0.458 238 R N 0.432 120.943 120.500 0.018 0.000 2.237 238 R HA 0.168 4.508 4.340 0.001 0.000 0.195 238 R C 0.115 176.425 176.300 0.016 0.000 0.956 238 R CA -0.328 55.781 56.100 0.016 0.000 1.029 238 R CB -0.018 30.293 30.300 0.018 0.000 0.972 238 R HN -0.123 nan 8.270 nan 0.000 0.493 239 K N 1.550 121.962 120.400 0.021 0.000 3.129 239 K HA -0.148 4.172 4.320 0.001 0.000 0.273 239 K C -0.842 175.771 176.600 0.022 0.000 1.123 239 K CA 1.225 57.525 56.287 0.021 0.000 0.800 239 K CB -1.512 30.995 32.500 0.011 0.000 1.238 239 K HN 0.464 nan 8.250 nan 0.000 0.492 240 D N -0.198 120.217 120.400 0.025 0.000 2.408 240 D HA 0.285 4.926 4.640 0.001 0.000 0.261 240 D C -1.830 174.487 176.300 0.027 0.000 1.190 240 D CA -2.252 51.762 54.000 0.024 0.000 0.910 240 D CB 1.369 42.181 40.800 0.020 0.000 1.097 240 D HN -0.158 nan 8.370 nan 0.000 0.522 241 P HA -0.043 nan 4.420 nan 0.000 0.220 241 P C 0.915 178.232 177.300 0.028 0.000 1.148 241 P CA 0.701 63.820 63.100 0.031 0.000 0.803 241 P CB 0.410 32.131 31.700 0.034 0.000 0.782 242 S N -1.046 114.671 115.700 0.029 0.000 2.528 242 S HA -0.009 4.462 4.470 0.001 0.000 0.219 242 S C 1.426 176.044 174.600 0.030 0.000 0.985 242 S CA 0.651 58.871 58.200 0.032 0.000 0.914 242 S CB -0.563 62.656 63.200 0.032 0.000 0.776 242 S HN 0.248 nan 8.310 nan 0.000 0.526 243 S N 1.203 116.919 115.700 0.027 0.000 2.618 243 S HA 0.302 4.773 4.470 0.001 0.000 0.242 243 S C 0.108 174.724 174.600 0.027 0.000 0.972 243 S CA -0.599 57.618 58.200 0.027 0.000 1.004 243 S CB -0.227 62.988 63.200 0.025 0.000 0.778 243 S HN 0.246 nan 8.310 nan 0.000 0.459 244 V N 0.598 120.526 119.914 0.023 0.000 2.417 244 V HA 0.559 4.680 4.120 0.001 0.000 0.291 244 V C -1.255 174.846 176.094 0.012 0.000 1.024 244 V CA -0.667 61.642 62.300 0.016 0.000 0.861 244 V CB 1.620 33.447 31.823 0.007 0.000 0.985 244 V HN 0.265 nan 8.190 nan 0.000 0.436 245 D N 5.369 125.782 120.400 0.021 0.000 2.473 245 D HA 0.366 5.006 4.640 0.001 0.000 0.226 245 D C 1.187 177.496 176.300 0.015 0.000 1.089 245 D CA -0.265 53.752 54.000 0.028 0.000 0.883 245 D CB 1.148 41.976 40.800 0.046 0.000 1.029 245 D HN 0.614 nan 8.370 nan 0.000 0.517 246 I N 2.630 123.171 120.570 -0.048 0.000 2.118 246 I HA -0.341 3.829 4.170 0.001 0.000 0.241 246 I C 2.168 178.305 176.117 0.033 0.000 1.070 246 I CA 1.196 62.440 61.300 -0.094 0.000 1.327 246 I CB -0.046 37.711 38.000 -0.404 0.000 1.034 246 I HN 0.274 nan 8.210 nan 0.000 0.405 247 K N 0.693 121.159 120.400 0.110 0.000 2.097 247 K HA -0.202 4.118 4.320 0.001 0.000 0.205 247 K C 2.179 178.855 176.600 0.127 0.000 1.050 247 K CA 1.218 57.607 56.287 0.170 0.000 0.938 247 K CB -0.164 32.455 32.500 0.198 0.000 0.718 247 K HN 0.185 nan 8.250 nan 0.000 0.442 248 K N 1.117 121.578 120.400 0.101 0.000 2.097 248 K HA -0.126 4.195 4.320 0.001 0.000 0.206 248 K C 2.054 178.713 176.600 0.099 0.000 1.049 248 K CA 1.084 57.425 56.287 0.090 0.000 0.933 248 K CB 0.000 32.544 32.500 0.074 0.000 0.717 248 K HN 0.091 nan 8.250 nan 0.000 0.442 249 V N 0.485 120.454 119.914 0.090 0.000 2.453 249 V HA -0.142 3.978 4.120 0.001 0.000 0.247 249 V C 1.879 178.049 176.094 0.126 0.000 1.048 249 V CA 1.281 63.642 62.300 0.102 0.000 1.049 249 V CB -0.283 31.586 31.823 0.077 0.000 0.672 249 V HN 0.323 nan 8.190 nan 0.000 0.457 250 L N -0.077 121.218 121.223 0.121 0.000 2.046 250 L HA -0.061 4.280 4.340 0.001 0.000 0.208 250 L C 2.294 179.260 176.870 0.160 0.000 1.077 250 L CA 2.065 56.990 54.840 0.143 0.000 0.747 250 L CB -1.055 41.100 42.059 0.160 0.000 0.896 250 L HN 0.308 nan 8.230 nan 0.000 0.432 251 L N -0.654 120.656 121.223 0.145 0.000 2.093 251 L HA -0.198 4.142 4.340 0.001 0.000 0.208 251 L C 2.285 179.250 176.870 0.159 0.000 1.085 251 L CA 1.743 56.665 54.840 0.137 0.000 0.755 251 L CB -1.414 40.709 42.059 0.106 0.000 0.904 251 L HN 0.358 nan 8.230 nan 0.000 0.435 252 D N -1.326 119.178 120.400 0.173 0.000 2.144 252 D HA -0.215 4.426 4.640 0.001 0.000 0.199 252 D C 2.398 178.920 176.300 0.371 0.000 0.984 252 D CA 0.947 55.085 54.000 0.230 0.000 0.834 252 D CB 0.131 41.071 40.800 0.233 0.000 0.955 252 D HN 0.192 nan 8.370 nan 0.000 0.465 253 M N -0.133 119.664 119.600 0.330 0.000 2.117 253 M HA -0.107 4.374 4.480 0.001 0.000 0.262 253 M C 1.720 178.271 176.300 0.418 0.000 1.065 253 M CA 1.261 56.799 55.300 0.396 0.000 1.114 253 M CB -0.025 32.716 32.600 0.235 0.000 1.361 253 M HN 0.018 nan 8.290 nan 0.000 0.408 254 R N 0.218 120.895 120.500 0.295 0.000 2.339 254 R HA -0.040 4.301 4.340 0.001 0.000 0.199 254 R C 1.480 178.017 176.300 0.396 0.000 1.018 254 R CA 0.523 56.805 56.100 0.303 0.000 1.036 254 R CB -0.393 30.040 30.300 0.221 0.000 0.899 254 R HN 0.473 nan 8.270 nan 0.000 0.473 255 K N 0.044 120.605 120.400 0.268 0.000 2.283 255 K HA -0.054 4.266 4.320 0.001 0.000 0.202 255 K C 0.979 177.651 176.600 0.119 0.000 1.048 255 K CA 1.163 57.534 56.287 0.139 0.000 0.948 255 K CB 0.044 32.351 32.500 -0.322 0.000 0.742 255 K HN 0.136 nan 8.250 nan 0.000 0.458 256 F N -0.256 119.955 119.950 0.435 0.000 2.653 256 F HA 0.234 4.761 4.527 0.001 0.000 0.288 256 F C 0.795 176.710 175.800 0.191 0.000 1.121 256 F CA -0.300 57.872 58.000 0.285 0.000 1.384 256 F CB 0.601 39.696 39.000 0.158 0.000 1.115 256 F HN -0.225 nan 8.300 nan 0.000 0.599 257 R N 0.921 121.607 120.500 0.311 0.000 2.626 257 R HA 0.448 4.788 4.340 0.001 0.000 0.274 257 R C -0.760 175.485 176.300 -0.092 0.000 1.031 257 R CA -0.813 55.208 56.100 -0.131 0.000 0.898 257 R CB 1.618 31.885 30.300 -0.055 0.000 1.222 257 R HN 0.082 nan 8.270 nan 0.000 0.455 258 M N 1.798 121.169 119.600 -0.382 0.000 2.248 258 M HA 0.367 4.847 4.480 0.001 0.000 0.337 258 M C 0.800 177.100 176.300 0.000 0.000 1.121 258 M CA 1.257 56.519 55.300 -0.064 0.000 1.155 258 M CB 0.770 33.308 32.600 -0.103 0.000 1.514 258 M HN 0.832 nan 8.290 nan 0.000 0.452 259 G N 2.149 110.986 108.800 0.062 0.000 2.159 259 G HA2 -0.221 3.740 3.960 0.001 0.000 0.256 259 G HA3 -0.221 3.740 3.960 0.001 0.000 0.256 259 G C -0.028 174.920 174.900 0.080 0.000 0.977 259 G CA 0.006 45.144 45.100 0.064 0.000 0.652 259 G HN 0.774 nan 8.290 nan 0.000 0.531 260 L N 1.064 122.338 121.223 0.085 0.000 2.700 260 L HA 0.274 4.615 4.340 0.001 0.000 0.272 260 L C 1.271 178.215 176.870 0.124 0.000 1.176 260 L CA 0.530 55.420 54.840 0.083 0.000 0.961 260 L CB -0.197 41.922 42.059 0.100 0.000 1.249 260 L HN 0.390 nan 8.230 nan 0.000 0.487 261 I N 3.114 123.733 120.570 0.081 0.000 8.263 261 I HA -0.258 3.912 4.170 0.001 0.000 0.126 261 I C 0.646 176.876 176.117 0.189 0.000 1.853 261 I CA 0.066 61.427 61.300 0.101 0.000 2.038 261 I CB -0.353 37.728 38.000 0.135 0.000 3.798 261 I HN 0.759 nan 8.210 nan 0.000 0.169 262 Q N 2.796 122.659 119.800 0.105 0.000 2.373 262 Q HA 0.120 4.461 4.340 0.001 0.000 0.210 262 Q C 1.005 177.129 176.000 0.205 0.000 0.913 262 Q CA 1.748 57.682 55.803 0.220 0.000 0.911 262 Q CB 0.845 29.695 28.738 0.186 0.000 1.040 262 Q HN 0.896 nan 8.270 nan 0.000 0.521 263 T N -4.679 109.812 114.554 -0.106 0.000 2.864 263 T HA 0.664 5.014 4.350 0.001 0.000 0.289 263 T C 0.706 174.865 174.700 -0.902 0.000 1.082 263 T CA -0.187 61.714 62.100 -0.333 0.000 1.009 263 T CB 1.582 70.400 68.868 -0.084 0.000 1.234 263 T HN -0.078 nan 8.240 nan 0.000 0.526 264 A N -0.167 122.249 122.820 -0.673 0.000 2.066 264 A HA 0.104 4.424 4.320 0.001 0.000 0.218 264 A C 1.806 179.240 177.584 -0.250 0.000 1.157 264 A CA 1.581 53.357 52.037 -0.436 0.000 0.670 264 A CB -1.032 17.971 19.000 0.004 0.000 0.804 264 A HN 0.908 nan 8.150 nan 0.000 0.453 265 D N -0.740 119.527 120.400 -0.221 0.000 2.183 265 D HA -0.069 4.571 4.640 0.001 0.000 0.205 265 D C 2.103 178.307 176.300 -0.160 0.000 0.962 265 D CA 0.953 54.828 54.000 -0.209 0.000 0.849 265 D CB -0.112 40.612 40.800 -0.127 0.000 0.978 265 D HN 0.503 nan 8.370 nan 0.000 0.488 266 Q N -0.376 119.347 119.800 -0.128 0.000 2.135 266 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 266 Q C 1.970 177.956 176.000 -0.024 0.000 0.981 266 Q CA 0.743 56.514 55.803 -0.052 0.000 0.856 266 Q CB -0.093 28.625 28.738 -0.035 0.000 0.902 266 Q HN 0.270 nan 8.270 nan 0.000 0.425 267 L N 1.050 122.209 121.223 -0.107 0.000 2.012 267 L HA -0.216 4.124 4.340 0.001 0.000 0.210 267 L C 2.330 179.185 176.870 -0.025 0.000 1.073 267 L CA 1.905 56.761 54.840 0.027 0.000 0.748 267 L CB -0.495 41.623 42.059 0.099 0.000 0.891 267 L HN 0.081 nan 8.230 nan 0.000 0.431 268 R N -1.673 118.574 120.500 -0.423 0.000 2.115 268 R HA -0.215 4.126 4.340 0.001 0.000 0.230 268 R C 2.390 178.539 176.300 -0.252 0.000 1.111 268 R CA 1.564 57.146 56.100 -0.863 0.000 0.976 268 R CB -0.538 28.922 30.300 -1.400 0.000 0.870 268 R HN 0.407 nan 8.270 nan 0.000 0.445 269 F N 1.324 121.106 119.950 -0.281 0.000 2.134 269 F HA -0.177 4.351 4.527 0.001 0.000 0.299 269 F C 2.203 177.865 175.800 -0.230 0.000 1.097 269 F CA 1.846 59.688 58.000 -0.262 0.000 1.264 269 F CB -0.265 38.543 39.000 -0.320 0.000 1.001 269 F HN -0.019 nan 8.300 nan 0.000 0.479 270 S N -0.132 115.553 115.700 -0.025 0.000 2.368 270 S HA -0.294 4.176 4.470 0.001 0.000 0.226 270 S C 1.752 176.281 174.600 -0.119 0.000 1.044 270 S CA 1.946 60.098 58.200 -0.080 0.000 1.062 270 S CB -0.959 62.277 63.200 0.060 0.000 0.931 270 S HN 0.485 nan 8.310 nan 0.000 0.440 271 Y N 1.368 121.599 120.300 -0.115 0.000 2.081 271 Y HA -0.156 4.394 4.550 0.001 0.000 0.280 271 Y C 2.314 178.004 175.900 -0.350 0.000 1.163 271 Y CA 0.883 58.938 58.100 -0.076 0.000 1.135 271 Y CB -0.839 37.776 38.460 0.259 0.000 0.970 271 Y HN 0.118 nan 8.280 nan 0.000 0.498 272 L N -0.222 120.772 121.223 -0.382 0.000 2.010 272 L HA -0.337 4.004 4.340 0.001 0.000 0.219 272 L C 2.563 179.097 176.870 -0.560 0.000 1.077 272 L CA 2.160 56.641 54.840 -0.598 0.000 0.773 272 L CB -1.908 39.716 42.059 -0.725 0.000 0.892 272 L HN 0.281 nan 8.230 nan 0.000 0.436 273 A N -1.052 121.341 122.820 -0.712 0.000 1.858 273 A HA -0.160 4.160 4.320 0.001 0.000 0.216 273 A C 2.406 179.835 177.584 -0.258 0.000 1.190 273 A CA 2.115 53.841 52.037 -0.518 0.000 0.617 273 A CB -0.989 17.691 19.000 -0.535 0.000 0.827 273 A HN 0.235 nan 8.150 nan 0.000 0.443 274 V N 0.191 119.981 119.914 -0.205 0.000 2.295 274 V HA -0.285 3.835 4.120 0.001 0.000 0.246 274 V C 2.440 178.486 176.094 -0.081 0.000 1.049 274 V CA 2.087 64.320 62.300 -0.111 0.000 1.024 274 V CB -0.789 30.957 31.823 -0.127 0.000 0.648 274 V HN 0.559 nan 8.190 nan 0.000 0.447 275 I N 0.071 120.570 120.570 -0.119 0.000 2.163 275 I HA -0.268 3.903 4.170 0.001 0.000 0.243 275 I C 2.655 178.744 176.117 -0.046 0.000 1.085 275 I CA 1.924 63.176 61.300 -0.080 0.000 1.347 275 I CB -0.312 37.610 38.000 -0.130 0.000 1.044 275 I HN 0.362 nan 8.210 nan 0.000 0.408 276 E N 1.333 121.475 120.200 -0.096 0.000 2.051 276 E HA -0.173 4.178 4.350 0.001 0.000 0.192 276 E C 2.169 178.861 176.600 0.154 0.000 0.991 276 E CA 1.776 58.170 56.400 -0.009 0.000 0.799 276 E CB -0.659 28.956 29.700 -0.142 0.000 0.748 276 E HN 0.386 nan 8.360 nan 0.000 0.449 277 G N 0.018 108.843 108.800 0.042 0.000 2.448 277 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 277 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 277 G C 1.650 176.747 174.900 0.330 0.000 1.127 277 G CA 0.903 46.127 45.100 0.206 0.000 0.766 277 G HN 0.446 nan 8.290 nan 0.000 0.552 278 A N 0.928 123.858 122.820 0.184 0.000 2.024 278 A HA -0.025 4.296 4.320 0.001 0.000 0.220 278 A C 2.270 179.960 177.584 0.176 0.000 1.164 278 A CA 1.884 54.018 52.037 0.162 0.000 0.643 278 A CB -0.315 18.735 19.000 0.085 0.000 0.806 278 A HN 0.418 nan 8.150 nan 0.000 0.451 279 K N -1.454 119.064 120.400 0.197 0.000 2.044 279 K HA -0.186 4.135 4.320 0.001 0.000 0.210 279 K C 1.779 178.462 176.600 0.138 0.000 1.049 279 K CA 1.795 58.170 56.287 0.148 0.000 0.927 279 K CB -0.383 32.209 32.500 0.153 0.000 0.713 279 K HN 0.547 nan 8.250 nan 0.000 0.443 280 F N 1.845 121.862 119.950 0.111 0.000 2.128 280 F HA -0.144 4.383 4.527 0.001 0.000 0.295 280 F C 1.883 177.756 175.800 0.123 0.000 1.100 280 F CA 0.998 59.037 58.000 0.066 0.000 1.260 280 F CB -0.060 39.001 39.000 0.103 0.000 1.009 280 F HN -0.142 nan 8.300 nan 0.000 0.476 281 I N 0.488 121.324 120.570 0.444 0.000 2.194 281 I HA -0.295 3.875 4.170 0.001 0.000 0.246 281 I C 1.834 177.981 176.117 0.049 0.000 1.093 281 I CA 1.357 62.813 61.300 0.259 0.000 1.355 281 I CB -1.311 36.841 38.000 0.254 0.000 1.046 281 I HN 0.257 nan 8.210 nan 0.000 0.413 282 M N 0.016 119.639 119.600 0.038 0.000 2.608 282 M HA 0.216 4.696 4.480 0.001 0.000 0.224 282 M C 1.418 177.679 176.300 -0.064 0.000 1.204 282 M CA 0.397 55.694 55.300 -0.005 0.000 0.984 282 M CB -0.901 31.712 32.600 0.020 0.000 1.691 282 M HN 0.467 nan 8.290 nan 0.000 0.469 283 G N 0.425 109.136 108.800 -0.149 0.000 2.201 283 G HA2 -0.201 3.759 3.960 0.001 0.000 0.212 283 G HA3 -0.201 3.759 3.960 0.001 0.000 0.212 283 G C 0.148 174.925 174.900 -0.206 0.000 0.994 283 G CA 0.024 45.016 45.100 -0.180 0.000 0.644 283 G HN 0.449 nan 8.290 nan 0.000 0.508 284 D N 1.486 121.771 120.400 -0.192 0.000 2.631 284 D HA 0.552 5.193 4.640 0.001 0.000 0.227 284 D C 1.702 177.838 176.300 -0.274 0.000 1.146 284 D CA 0.419 54.311 54.000 -0.180 0.000 1.009 284 D CB -0.054 40.681 40.800 -0.107 0.000 1.057 284 D HN 0.109 nan 8.370 nan 0.000 0.509 285 S N 0.215 115.692 115.700 -0.372 0.000 2.465 285 S HA -0.205 4.266 4.470 0.001 0.000 0.241 285 S C 2.060 176.577 174.600 -0.138 0.000 1.000 285 S CA 1.070 59.053 58.200 -0.362 0.000 0.964 285 S CB -0.168 62.863 63.200 -0.281 0.000 0.763 285 S HN 0.624 nan 8.310 nan 0.000 0.512 286 S N 1.958 117.561 115.700 -0.161 0.000 2.442 286 S HA -0.097 4.373 4.470 0.001 0.000 0.236 286 S C 1.997 176.446 174.600 -0.251 0.000 1.007 286 S CA 0.952 59.060 58.200 -0.152 0.000 0.965 286 S CB -0.897 62.228 63.200 -0.124 0.000 0.773 286 S HN 0.530 nan 8.310 nan 0.000 0.504 287 V N -0.041 119.661 119.914 -0.353 0.000 2.490 287 V HA -0.209 3.912 4.120 0.001 0.000 0.250 287 V C 2.672 178.050 176.094 -1.194 0.000 1.061 287 V CA 2.011 63.915 62.300 -0.659 0.000 1.064 287 V CB -1.582 29.831 31.823 -0.682 0.000 0.670 287 V HN 0.596 nan 8.190 nan 0.000 0.461 288 Q N 0.354 119.588 119.800 -0.943 0.000 2.061 288 Q HA -0.288 4.053 4.340 0.001 0.000 0.204 288 Q C 2.049 177.797 176.000 -0.419 0.000 0.984 288 Q CA 2.444 57.712 55.803 -0.891 0.000 0.846 288 Q CB -0.257 28.265 28.738 -0.360 0.000 0.902 288 Q HN 0.680 nan 8.270 nan 0.000 0.421 289 D N -0.312 119.936 120.400 -0.254 0.000 2.269 289 D HA -0.109 4.532 4.640 0.001 0.000 0.208 289 D C 1.837 178.067 176.300 -0.117 0.000 0.963 289 D CA 0.730 54.659 54.000 -0.119 0.000 0.864 289 D CB 0.047 40.806 40.800 -0.069 0.000 0.936 289 D HN 0.438 nan 8.370 nan 0.000 0.505 290 Q N -0.505 119.162 119.800 -0.223 0.000 2.084 290 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 290 Q C 2.080 178.062 176.000 -0.030 0.000 0.978 290 Q CA 0.854 56.565 55.803 -0.152 0.000 0.844 290 Q CB -0.085 28.526 28.738 -0.211 0.000 0.898 290 Q HN 0.394 nan 8.270 nan 0.000 0.426 291 W N 1.550 122.795 121.300 -0.092 0.000 2.342 291 W HA -0.143 4.518 4.660 0.001 0.000 0.297 291 W C 2.107 178.586 176.519 -0.067 0.000 1.213 291 W CA 0.761 58.043 57.345 -0.104 0.000 1.251 291 W CB -0.790 28.573 29.460 -0.162 0.000 1.136 291 W HN 0.201 nan 8.180 nan 0.000 0.526 292 K N 0.485 120.984 120.400 0.165 0.000 2.026 292 K HA -0.185 4.135 4.320 0.001 0.000 0.208 292 K C 1.912 178.556 176.600 0.073 0.000 1.048 292 K CA 1.616 57.983 56.287 0.134 0.000 0.929 292 K CB -0.116 32.443 32.500 0.097 0.000 0.713 292 K HN -0.132 nan 8.250 nan 0.000 0.439 293 E N 0.813 121.028 120.200 0.025 0.000 2.033 293 E HA -0.220 4.130 4.350 0.001 0.000 0.199 293 E C 2.051 178.550 176.600 -0.169 0.000 1.011 293 E CA 1.000 57.394 56.400 -0.011 0.000 0.815 293 E CB -0.337 29.361 29.700 -0.002 0.000 0.755 293 E HN 0.215 nan 8.360 nan 0.000 0.451 294 L N 1.309 122.437 121.223 -0.158 0.000 2.081 294 L HA -0.191 4.150 4.340 0.001 0.000 0.212 294 L C 2.584 179.108 176.870 -0.577 0.000 1.080 294 L CA 2.106 56.755 54.840 -0.318 0.000 0.754 294 L CB -1.565 40.447 42.059 -0.080 0.000 0.893 294 L HN 0.170 nan 8.230 nan 0.000 0.433 295 S N -2.205 113.346 115.700 -0.247 0.000 2.527 295 S HA -0.101 4.369 4.470 0.001 0.000 0.222 295 S C 0.566 175.171 174.600 0.009 0.000 0.985 295 S CA 0.325 58.439 58.200 -0.143 0.000 0.921 295 S CB -0.688 62.584 63.200 0.120 0.000 0.772 295 S HN 0.659 nan 8.310 nan 0.000 0.529 296 H N 1.290 120.445 119.070 0.142 0.000 2.819 296 H HA -0.128 4.428 4.556 0.001 0.000 0.315 296 H C 0.987 176.420 175.328 0.176 0.000 1.242 296 H CA 0.643 56.766 56.048 0.125 0.000 1.157 296 H CB -1.939 27.869 29.762 0.077 0.000 1.451 296 H HN 0.849 nan 8.280 nan 0.000 0.430 297 E N -0.482 119.890 120.200 0.287 0.000 2.150 297 E HA -0.094 4.256 4.350 0.001 0.000 0.193 297 E C 0.553 177.180 176.600 0.046 0.000 0.985 297 E CA 0.963 57.495 56.400 0.220 0.000 0.814 297 E CB 0.348 30.158 29.700 0.183 0.000 0.752 297 E HN 0.447 nan 8.360 nan 0.000 0.466 298 D N 0.000 120.441 120.400 0.068 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.013 54.000 0.022 0.000 0.868 298 D CB 0.000 40.823 40.800 0.038 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683