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 1pyn_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 MGD 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 0.000 176.664 176.600 0.106 0.000 1.382 2 E CA 0.000 56.442 56.400 0.069 0.000 0.976 2 E CB 0.000 29.738 29.700 0.064 0.000 0.812 3 M N 2.120 121.793 119.600 0.121 0.000 2.492 3 M HA 0.225 4.704 4.480 -0.002 0.000 0.262 3 M C 1.318 177.795 176.300 0.294 0.000 1.090 3 M CA 1.166 56.592 55.300 0.209 0.000 1.110 3 M CB 0.169 32.859 32.600 0.151 0.000 1.407 3 M HN 0.477 nan 8.290 nan 0.000 0.470 4 E N 1.531 121.849 120.200 0.197 0.000 2.208 4 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 4 E C 2.015 178.763 176.600 0.246 0.000 0.988 4 E CA 0.896 57.421 56.400 0.209 0.000 0.828 4 E CB 0.126 29.887 29.700 0.102 0.000 0.763 4 E HN 0.668 nan 8.360 nan 0.000 0.478 5 K N 0.714 121.219 120.400 0.175 0.000 2.076 5 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 5 K C 2.137 178.815 176.600 0.130 0.000 1.051 5 K CA 1.221 57.587 56.287 0.132 0.000 0.949 5 K CB 0.021 32.573 32.500 0.087 0.000 0.726 5 K HN 0.059 nan 8.250 nan 0.000 0.443 6 E N -0.156 120.139 120.200 0.157 0.000 2.077 6 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 6 E C 1.825 178.469 176.600 0.072 0.000 0.989 6 E CA 0.975 57.442 56.400 0.111 0.000 0.800 6 E CB -0.161 29.648 29.700 0.182 0.000 0.746 6 E HN 0.313 nan 8.360 nan 0.000 0.452 7 F N 2.120 122.126 119.950 0.093 0.000 2.065 7 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 7 F C 1.981 177.816 175.800 0.058 0.000 1.112 7 F CA 2.137 60.197 58.000 0.100 0.000 1.212 7 F CB -0.141 39.012 39.000 0.255 0.000 0.975 7 F HN 0.024 nan 8.300 nan 0.000 0.476 8 E N -0.464 119.826 120.200 0.149 0.000 2.204 8 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 8 E C 2.127 178.671 176.600 -0.093 0.000 0.990 8 E CA 1.275 57.696 56.400 0.034 0.000 0.821 8 E CB -0.220 29.561 29.700 0.136 0.000 0.750 8 E HN 0.656 nan 8.360 nan 0.000 0.477 9 Q N 0.395 120.128 119.800 -0.112 0.000 2.049 9 Q HA -0.110 4.229 4.340 -0.002 0.000 0.198 9 Q C 2.330 178.170 176.000 -0.267 0.000 0.971 9 Q CA 1.052 56.768 55.803 -0.146 0.000 0.833 9 Q CB -0.102 28.567 28.738 -0.116 0.000 0.896 9 Q HN 0.326 nan 8.270 nan 0.000 0.434 10 I N 1.063 121.360 120.570 -0.455 0.000 2.208 10 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 10 I C 1.795 177.539 176.117 -0.623 0.000 1.097 10 I CA 1.076 61.922 61.300 -0.756 0.000 1.363 10 I CB -0.328 36.755 38.000 -1.528 0.000 1.051 10 I HN 0.168 nan 8.210 nan 0.000 0.413 11 D N 1.015 121.152 120.400 -0.439 0.000 2.084 11 D HA -0.194 4.445 4.640 -0.002 0.000 0.194 11 D C 2.138 178.372 176.300 -0.110 0.000 0.990 11 D CA 1.156 55.063 54.000 -0.155 0.000 0.826 11 D CB -0.172 40.526 40.800 -0.170 0.000 0.971 11 D HN 0.147 nan 8.370 nan 0.000 0.453 12 K N 0.389 120.719 120.400 -0.116 0.000 2.015 12 K HA -0.158 4.161 4.320 -0.002 0.000 0.216 12 K C 1.497 178.051 176.600 -0.077 0.000 1.052 12 K CA 1.929 58.173 56.287 -0.072 0.000 0.937 12 K CB -0.241 32.219 32.500 -0.066 0.000 0.719 12 K HN 0.184 nan 8.250 nan 0.000 0.446 13 S N -0.264 115.367 115.700 -0.116 0.000 2.743 13 S HA 0.165 4.634 4.470 -0.002 0.000 0.230 13 S C 0.709 175.242 174.600 -0.112 0.000 0.950 13 S CA 0.133 58.271 58.200 -0.104 0.000 0.976 13 S CB -0.007 63.124 63.200 -0.115 0.000 0.779 13 S HN 0.504 nan 8.310 nan 0.000 0.487 14 G N 2.182 110.919 108.800 -0.104 0.000 2.216 14 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.263 14 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.263 14 G C 0.356 175.208 174.900 -0.081 0.000 0.837 14 G CA 0.476 45.544 45.100 -0.055 0.000 1.227 14 G HN 1.208 nan 8.290 nan 0.000 0.407 15 S N -1.562 114.006 115.700 -0.221 0.000 2.741 15 S HA 0.222 4.691 4.470 -0.002 0.000 0.247 15 S C 1.204 175.680 174.600 -0.207 0.000 1.050 15 S CA -0.058 58.030 58.200 -0.187 0.000 1.025 15 S CB -0.078 62.998 63.200 -0.208 0.000 0.897 15 S HN 0.556 nan 8.310 nan 0.000 0.508 16 W N 1.954 123.215 121.300 -0.063 0.000 2.338 16 W HA -0.036 4.623 4.660 -0.002 0.000 0.304 16 W C 2.682 179.230 176.519 0.049 0.000 1.212 16 W CA 1.174 58.494 57.345 -0.041 0.000 1.264 16 W CB -0.370 29.046 29.460 -0.073 0.000 1.142 16 W HN 0.538 nan 8.180 nan 0.000 0.512 17 A N 0.511 123.488 122.820 0.261 0.000 1.883 17 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 17 A C 2.054 179.754 177.584 0.193 0.000 1.186 17 A CA 2.651 54.827 52.037 0.232 0.000 0.624 17 A CB -1.395 17.695 19.000 0.151 0.000 0.822 17 A HN 0.223 nan 8.150 nan 0.000 0.444 18 A N -0.068 122.809 122.820 0.096 0.000 1.865 18 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 18 A C 2.165 179.782 177.584 0.054 0.000 1.191 18 A CA 1.652 53.716 52.037 0.045 0.000 0.623 18 A CB -0.680 18.313 19.000 -0.011 0.000 0.826 18 A HN 0.507 nan 8.150 nan 0.000 0.444 19 I N -2.019 118.578 120.570 0.045 0.000 2.179 19 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 19 I C 2.510 178.728 176.117 0.169 0.000 1.088 19 I CA 1.858 63.196 61.300 0.063 0.000 1.357 19 I CB -0.473 37.518 38.000 -0.014 0.000 1.051 19 I HN 0.547 nan 8.210 nan 0.000 0.409 20 Y N 1.756 122.145 120.300 0.148 0.000 2.207 20 Y HA -0.334 4.214 4.550 -0.002 0.000 0.287 20 Y C 2.591 178.567 175.900 0.128 0.000 1.156 20 Y CA 1.883 60.088 58.100 0.174 0.000 1.182 20 Y CB -0.393 38.183 38.460 0.194 0.000 0.979 20 Y HN 0.135 nan 8.280 nan 0.000 0.521 21 Q N 0.475 120.275 119.800 0.000 0.000 2.167 21 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 21 Q C 1.772 177.735 176.000 -0.060 0.000 0.970 21 Q CA 1.926 57.675 55.803 -0.090 0.000 0.855 21 Q CB -0.336 28.411 28.738 0.015 0.000 0.911 21 Q HN 0.525 nan 8.270 nan 0.000 0.438 22 D N -0.452 119.944 120.400 -0.006 0.000 2.144 22 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 22 D C 1.813 178.135 176.300 0.036 0.000 0.978 22 D CA 0.986 55.007 54.000 0.035 0.000 0.833 22 D CB 0.005 40.827 40.800 0.037 0.000 0.961 22 D HN 0.343 nan 8.370 nan 0.000 0.470 23 I N 1.002 121.569 120.570 -0.005 0.000 2.163 23 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 23 I C 2.626 178.707 176.117 -0.060 0.000 1.085 23 I CA 1.044 62.339 61.300 -0.008 0.000 1.347 23 I CB -0.191 37.823 38.000 0.023 0.000 1.044 23 I HN -0.077 nan 8.210 nan 0.000 0.408 24 R N -0.351 120.046 120.500 -0.172 0.000 2.091 24 R HA -0.253 4.086 4.340 -0.002 0.000 0.238 24 R C 2.402 178.682 176.300 -0.035 0.000 1.136 24 R CA 1.912 57.924 56.100 -0.146 0.000 0.959 24 R CB -0.713 29.443 30.300 -0.240 0.000 0.856 24 R HN 0.421 nan 8.270 nan 0.000 0.437 25 H N 1.073 120.090 119.070 -0.088 0.000 2.353 25 H HA -0.085 4.471 4.556 -0.001 0.000 0.300 25 H C 1.303 176.601 175.328 -0.050 0.000 1.090 25 H CA 1.848 57.861 56.048 -0.058 0.000 1.327 25 H CB 0.105 29.839 29.762 -0.047 0.000 1.383 25 H HN 0.258 nan 8.280 nan 0.000 0.508 26 E N 0.066 120.201 120.200 -0.109 0.000 2.435 26 E HA 0.175 4.524 4.350 -0.002 0.000 0.195 26 E C 0.628 177.154 176.600 -0.124 0.000 1.029 26 E CA 0.191 56.502 56.400 -0.149 0.000 0.865 26 E CB 0.222 29.898 29.700 -0.039 0.000 0.833 26 E HN 0.496 nan 8.360 nan 0.000 0.510 27 A N 1.445 124.212 122.820 -0.089 0.000 2.520 27 A HA 0.099 4.417 4.320 -0.002 0.000 0.235 27 A C 0.484 178.000 177.584 -0.113 0.000 1.065 27 A CA -0.173 51.835 52.037 -0.050 0.000 0.764 27 A CB 0.314 19.314 19.000 -0.000 0.000 1.002 27 A HN 0.081 nan 8.150 nan 0.000 0.502 28 S N 0.566 116.202 115.700 -0.108 0.000 2.589 28 S HA 0.341 4.810 4.470 -0.002 0.000 0.265 28 S C -0.180 174.176 174.600 -0.407 0.000 1.342 28 S CA -0.036 57.970 58.200 -0.324 0.000 1.005 28 S CB 0.524 63.573 63.200 -0.251 0.000 0.909 28 S HN 0.760 nan 8.310 nan 0.000 0.555 29 D N 0.030 119.937 120.400 -0.820 0.000 2.763 29 D HA 0.541 5.180 4.640 -0.002 0.000 0.235 29 D C -1.573 174.132 176.300 -0.992 0.000 1.334 29 D CA -0.361 53.273 54.000 -0.610 0.000 0.950 29 D CB 0.542 41.162 40.800 -0.300 0.000 1.433 29 D HN 0.219 nan 8.370 nan 0.000 0.580 30 F N 1.874 121.452 119.950 -0.620 0.000 2.631 30 F HA 0.598 5.124 4.527 -0.001 0.000 0.328 30 F C -1.805 173.947 175.800 -0.081 0.000 1.067 30 F CA -1.990 55.733 58.000 -0.461 0.000 0.969 30 F CB 1.035 39.608 39.000 -0.711 0.000 1.332 30 F HN 0.063 nan 8.300 nan 0.000 0.490 31 P HA 0.163 nan 4.420 nan 0.000 0.268 31 P C -0.752 176.729 177.300 0.301 0.000 1.205 31 P CA -0.026 63.204 63.100 0.216 0.000 0.771 31 P CB 0.395 32.189 31.700 0.157 0.000 0.858 32 C N 2.944 122.384 119.300 0.232 0.000 2.955 32 C HA 0.271 4.730 4.460 -0.002 0.000 0.229 32 C C 1.995 177.047 174.990 0.104 0.000 1.842 32 C CA -0.298 58.842 59.018 0.203 0.000 1.539 32 C CB -1.313 26.546 27.740 0.198 0.000 2.869 32 C HN 0.757 nan 8.230 nan 0.000 0.503 33 R N 0.780 121.334 120.500 0.090 0.000 2.083 33 R HA -0.108 4.231 4.340 -0.002 0.000 0.237 33 R C 1.841 178.135 176.300 -0.010 0.000 1.137 33 R CA 1.838 57.962 56.100 0.040 0.000 0.951 33 R CB -0.057 30.270 30.300 0.045 0.000 0.851 33 R HN 0.469 nan 8.270 nan 0.000 0.434 34 V N 0.907 120.820 119.914 -0.003 0.000 2.295 34 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 34 V C 2.492 178.400 176.094 -0.311 0.000 1.049 34 V CA 1.896 64.148 62.300 -0.080 0.000 1.024 34 V CB -0.876 30.971 31.823 0.040 0.000 0.648 34 V HN 0.513 nan 8.190 nan 0.000 0.447 35 A N -0.480 122.186 122.820 -0.258 0.000 1.948 35 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 35 A C 2.164 179.559 177.584 -0.316 0.000 1.177 35 A CA 1.753 53.532 52.037 -0.430 0.000 0.636 35 A CB -0.358 18.639 19.000 -0.005 0.000 0.815 35 A HN 0.419 nan 8.150 nan 0.000 0.449 36 K N -0.422 119.885 120.400 -0.154 0.000 2.426 36 K HA 0.239 4.558 4.320 -0.002 0.000 0.193 36 K C 0.191 176.731 176.600 -0.100 0.000 1.028 36 K CA -0.091 56.140 56.287 -0.094 0.000 1.047 36 K CB -0.346 32.137 32.500 -0.029 0.000 0.821 36 K HN 0.493 nan 8.250 nan 0.000 0.513 37 L N 2.274 123.414 121.223 -0.139 0.000 2.525 37 L HA -0.026 4.313 4.340 -0.002 0.000 0.278 37 L C -1.202 175.612 176.870 -0.092 0.000 1.218 37 L CA -1.022 53.758 54.840 -0.101 0.000 0.878 37 L CB 0.056 42.050 42.059 -0.108 0.000 1.127 37 L HN -0.115 nan 8.230 nan 0.000 0.492 38 P HA -0.242 nan 4.420 nan 0.000 0.216 38 P C 1.234 178.512 177.300 -0.036 0.000 1.154 38 P CA 1.498 64.576 63.100 -0.036 0.000 0.865 38 P CB 0.065 31.752 31.700 -0.021 0.000 0.789 39 K N -1.385 118.992 120.400 -0.038 0.000 2.280 39 K HA -0.083 4.236 4.320 -0.002 0.000 0.202 39 K C 1.080 177.664 176.600 -0.027 0.000 1.047 39 K CA 1.410 57.684 56.287 -0.023 0.000 0.942 39 K CB -0.566 31.925 32.500 -0.015 0.000 0.739 39 K HN 0.082 nan 8.250 nan 0.000 0.457 40 N N 0.829 119.480 118.700 -0.082 0.000 2.270 40 N HA 0.004 4.743 4.740 -0.002 0.000 0.198 40 N C 0.856 176.332 175.510 -0.057 0.000 1.117 40 N CA 0.074 53.063 53.050 -0.101 0.000 0.845 40 N CB 0.460 38.704 38.487 -0.405 0.000 0.980 40 N HN 0.150 nan 8.380 nan 0.000 0.486 41 K N 2.397 122.774 120.400 -0.039 0.000 2.074 41 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 41 K C 1.195 177.801 176.600 0.011 0.000 1.048 41 K CA 1.155 57.433 56.287 -0.016 0.000 0.926 41 K CB -0.234 32.260 32.500 -0.010 0.000 0.713 41 K HN 0.404 nan 8.250 nan 0.000 0.444 42 N N 0.191 118.906 118.700 0.025 0.000 2.521 42 N HA -0.097 4.642 4.740 -0.002 0.000 0.188 42 N C 0.925 176.472 175.510 0.061 0.000 1.146 42 N CA 0.406 53.476 53.050 0.033 0.000 0.893 42 N CB -0.116 38.391 38.487 0.034 0.000 0.975 42 N HN 0.172 nan 8.380 nan 0.000 0.451 43 R N -0.271 120.294 120.500 0.109 0.000 2.334 43 R HA 0.219 4.558 4.340 -0.002 0.000 0.216 43 R C -0.414 175.986 176.300 0.167 0.000 0.905 43 R CA -0.104 56.105 56.100 0.181 0.000 1.064 43 R CB 0.111 30.614 30.300 0.339 0.000 1.046 43 R HN 0.188 nan 8.270 nan 0.000 0.508 44 N N 0.791 119.551 118.700 0.100 0.000 2.342 44 N HA 0.117 4.856 4.740 -0.002 0.000 0.293 44 N C 0.170 175.649 175.510 -0.051 0.000 1.026 44 N CA -0.253 52.835 53.050 0.062 0.000 0.857 44 N CB 2.276 40.814 38.487 0.086 0.000 1.256 44 N HN 0.014 nan 8.380 nan 0.000 0.484 45 R N 1.727 122.134 120.500 -0.156 0.000 2.093 45 R HA 0.035 4.374 4.340 -0.002 0.000 0.224 45 R C -0.397 175.566 176.300 -0.562 0.000 1.101 45 R CA 1.229 57.072 56.100 -0.429 0.000 0.979 45 R CB 0.224 30.146 30.300 -0.630 0.000 0.877 45 R HN 0.478 nan 8.270 nan 0.000 0.441 46 Y N -0.618 119.695 120.300 0.022 0.000 2.425 46 Y HA 0.343 4.892 4.550 -0.001 0.000 0.344 46 Y C 0.753 176.668 175.900 0.025 0.000 0.969 46 Y CA -1.195 56.918 58.100 0.021 0.000 1.052 46 Y CB 1.560 40.030 38.460 0.017 0.000 1.215 46 Y HN -0.178 nan 8.280 nan 0.000 0.451 47 R N 1.041 121.655 120.500 0.190 0.000 2.115 47 R HA -0.122 4.217 4.340 -0.002 0.000 0.230 47 R C 0.424 176.786 176.300 0.104 0.000 1.111 47 R CA 1.942 58.109 56.100 0.112 0.000 0.976 47 R CB 0.047 30.398 30.300 0.086 0.000 0.870 47 R HN 0.879 nan 8.270 nan 0.000 0.445 48 D N -0.500 119.968 120.400 0.114 0.000 2.358 48 D HA 0.017 4.656 4.640 -0.002 0.000 0.224 48 D C -0.429 175.914 176.300 0.072 0.000 1.123 48 D CA -0.037 54.009 54.000 0.076 0.000 0.833 48 D CB 0.512 41.342 40.800 0.049 0.000 0.946 48 D HN -0.054 nan 8.370 nan 0.000 0.505 49 V N 0.609 120.588 119.914 0.109 0.000 2.398 49 V HA 0.411 4.530 4.120 -0.002 0.000 0.282 49 V C -0.516 175.626 176.094 0.079 0.000 1.014 49 V CA -0.560 61.791 62.300 0.086 0.000 0.838 49 V CB 1.404 33.308 31.823 0.135 0.000 1.018 49 V HN 0.071 nan 8.190 nan 0.000 0.432 50 S N 6.078 121.792 115.700 0.024 0.000 2.569 50 S HA 0.710 5.179 4.470 -0.002 0.000 0.280 50 S C -2.949 171.604 174.600 -0.077 0.000 1.111 50 S CA -1.166 57.054 58.200 0.034 0.000 0.887 50 S CB 2.974 66.214 63.200 0.066 0.000 1.095 50 S HN 0.572 nan 8.310 nan 0.000 0.476 51 P HA 0.408 nan 4.420 nan 0.000 0.284 51 P C -1.047 176.231 177.300 -0.037 0.000 1.253 51 P CA -0.496 62.533 63.100 -0.118 0.000 0.800 51 P CB 0.295 31.984 31.700 -0.018 0.000 0.961 52 F N 1.439 121.418 119.950 0.048 0.000 2.506 52 F HA 0.026 4.552 4.527 -0.002 0.000 0.351 52 F C 1.928 177.721 175.800 -0.011 0.000 1.136 52 F CA 0.245 58.275 58.000 0.049 0.000 1.298 52 F CB -0.409 38.610 39.000 0.032 0.000 1.145 52 F HN 0.311 nan 8.300 nan 0.000 0.593 53 D N 0.477 121.035 120.400 0.263 0.000 2.123 53 D HA -0.239 4.400 4.640 -0.002 0.000 0.196 53 D C 2.026 178.391 176.300 0.109 0.000 0.992 53 D CA 2.191 56.288 54.000 0.162 0.000 0.833 53 D CB -0.484 40.407 40.800 0.151 0.000 0.954 53 D HN 0.809 nan 8.370 nan 0.000 0.455 54 H N 0.279 119.395 119.070 0.076 0.000 2.489 54 H HA 0.019 4.574 4.556 -0.002 0.000 0.293 54 H C 1.280 176.640 175.328 0.053 0.000 1.066 54 H CA 1.755 57.800 56.048 -0.005 0.000 1.305 54 H CB -0.138 29.513 29.762 -0.185 0.000 1.386 54 H HN 0.050 nan 8.280 nan 0.000 0.551 55 S N 0.190 115.620 115.700 -0.450 0.000 2.749 55 S HA 0.171 4.640 4.470 -0.002 0.000 0.246 55 S C 0.563 175.132 174.600 -0.052 0.000 1.023 55 S CA -0.844 57.243 58.200 -0.188 0.000 1.012 55 S CB -0.038 63.054 63.200 -0.180 0.000 0.942 55 S HN 0.633 nan 8.310 nan 0.000 0.531 56 R N 1.105 121.589 120.500 -0.027 0.000 2.539 56 R HA 0.411 4.750 4.340 -0.002 0.000 0.275 56 R C -0.384 175.903 176.300 -0.021 0.000 1.077 56 R CA -0.642 55.450 56.100 -0.014 0.000 1.097 56 R CB 0.258 30.581 30.300 0.038 0.000 1.018 56 R HN 0.114 nan 8.270 nan 0.000 0.483 57 I N 2.642 123.174 120.570 -0.063 0.000 2.416 57 I HA 0.139 4.308 4.170 -0.002 0.000 0.288 57 I C 0.344 176.422 176.117 -0.065 0.000 1.051 57 I CA -0.255 61.006 61.300 -0.065 0.000 1.375 57 I CB 0.993 38.925 38.000 -0.113 0.000 1.407 57 I HN 0.635 nan 8.210 nan 0.000 0.516 58 K N 6.776 127.175 120.400 -0.001 0.000 2.185 58 K HA 0.530 4.849 4.320 -0.002 0.000 0.269 58 K C -0.578 176.061 176.600 0.065 0.000 0.987 58 K CA -0.734 55.570 56.287 0.029 0.000 0.865 58 K CB 1.807 34.349 32.500 0.070 0.000 1.090 58 K HN 0.411 nan 8.250 nan 0.000 0.450 59 L N 3.249 124.475 121.223 0.005 0.000 2.426 59 L HA 0.118 4.457 4.340 -0.002 0.000 0.271 59 L C 0.554 177.520 176.870 0.160 0.000 1.169 59 L CA -0.241 54.597 54.840 -0.003 0.000 0.836 59 L CB 0.168 42.179 42.059 -0.080 0.000 1.112 59 L HN 0.571 nan 8.230 nan 0.000 0.465 60 H N 3.292 122.362 119.070 0.000 0.000 2.998 60 H HA 0.137 4.691 4.556 -0.002 0.000 0.241 60 H C -0.407 174.930 175.328 0.015 0.000 1.852 60 H CA -0.433 55.624 56.048 0.016 0.000 1.419 60 H CB -0.011 29.774 29.762 0.038 0.000 1.793 60 H HN 0.478 nan 8.280 nan 0.000 0.553 61 Q N 0.436 120.304 119.800 0.113 0.000 2.281 61 Q HA 0.186 4.524 4.340 -0.002 0.000 0.263 61 Q C -0.436 175.589 176.000 0.041 0.000 0.989 61 Q CA -0.817 55.024 55.803 0.064 0.000 0.852 61 Q CB 1.452 30.216 28.738 0.044 0.000 1.337 61 Q HN 0.335 nan 8.270 nan 0.000 0.418 62 E N 1.348 121.568 120.200 0.034 0.000 2.265 62 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 62 E C 0.489 177.102 176.600 0.022 0.000 0.996 62 E CA 1.313 57.728 56.400 0.024 0.000 0.832 62 E CB 0.219 29.931 29.700 0.020 0.000 0.756 62 E HN 0.683 nan 8.360 nan 0.000 0.491 63 D N 1.088 121.502 120.400 0.023 0.000 2.087 63 D HA -0.109 4.530 4.640 -0.002 0.000 0.218 63 D C 0.349 176.659 176.300 0.018 0.000 0.982 63 D CA 1.014 55.028 54.000 0.022 0.000 0.900 63 D CB 0.094 40.910 40.800 0.026 0.000 1.072 63 D HN -0.079 nan 8.370 nan 0.000 0.459 64 N N -0.156 118.548 118.700 0.006 0.000 2.448 64 N HA 0.112 4.851 4.740 -0.002 0.000 0.279 64 N C -1.165 174.332 175.510 -0.020 0.000 1.025 64 N CA -0.397 52.656 53.050 0.005 0.000 0.898 64 N CB 1.478 39.966 38.487 0.002 0.000 1.303 64 N HN 0.143 nan 8.380 nan 0.000 0.495 65 D N 2.190 122.602 120.400 0.020 0.000 2.325 65 D HA -0.042 4.596 4.640 -0.002 0.000 0.225 65 D C -0.111 176.192 176.300 0.005 0.000 1.096 65 D CA -0.097 53.908 54.000 0.010 0.000 0.844 65 D CB -0.523 40.303 40.800 0.043 0.000 0.925 65 D HN 0.383 nan 8.370 nan 0.000 0.513 66 Y N 0.933 121.175 120.300 -0.096 0.000 2.304 66 Y HA 0.498 5.046 4.550 -0.002 0.000 0.328 66 Y C -0.593 175.240 175.900 -0.112 0.000 1.123 66 Y CA -0.902 57.148 58.100 -0.082 0.000 1.218 66 Y CB 0.662 39.090 38.460 -0.053 0.000 1.207 66 Y HN 0.010 nan 8.280 nan 0.000 0.495 67 I N 6.064 125.887 120.570 -1.245 0.000 2.743 67 I HA 0.197 4.366 4.170 -0.002 0.000 0.292 67 I C -1.362 174.129 176.117 -1.043 0.000 1.343 67 I CA -0.760 60.000 61.300 -0.899 0.000 1.038 67 I CB 1.498 39.255 38.000 -0.404 0.000 1.311 67 I HN 0.661 nan 8.210 nan 0.000 0.426 68 N N 6.544 124.859 118.700 -0.641 0.000 2.744 68 N HA 0.411 5.150 4.740 -0.002 0.000 0.290 68 N C -1.071 174.333 175.510 -0.177 0.000 1.206 68 N CA 0.363 53.252 53.050 -0.268 0.000 1.119 68 N CB 0.045 38.521 38.487 -0.019 0.000 1.449 68 N HN 0.647 nan 8.380 nan 0.000 0.514 69 A N 1.171 123.872 122.820 -0.197 0.000 2.549 69 A HA 0.706 5.025 4.320 -0.002 0.000 0.297 69 A C -0.947 176.579 177.584 -0.097 0.000 1.061 69 A CA -0.642 51.318 52.037 -0.129 0.000 0.690 69 A CB 1.280 20.185 19.000 -0.157 0.000 1.287 69 A HN 0.338 nan 8.150 nan 0.000 0.402 70 S N 0.339 116.005 115.700 -0.056 0.000 2.536 70 S HA 0.610 5.078 4.470 -0.002 0.000 0.287 70 S C -1.038 173.564 174.600 0.002 0.000 1.101 70 S CA -0.531 57.655 58.200 -0.024 0.000 0.950 70 S CB 1.593 64.785 63.200 -0.013 0.000 1.056 70 S HN 1.157 nan 8.310 nan 0.000 0.481 71 L N 3.121 124.351 121.223 0.012 0.000 2.261 71 L HA 0.568 4.907 4.340 -0.002 0.000 0.289 71 L C -1.387 175.454 176.870 -0.048 0.000 1.059 71 L CA -0.272 54.560 54.840 -0.013 0.000 0.816 71 L CB -0.160 41.884 42.059 -0.024 0.000 1.191 71 L HN 0.509 nan 8.230 nan 0.000 0.431 72 I N 5.427 125.958 120.570 -0.065 0.000 2.297 72 I HA 0.327 4.496 4.170 -0.002 0.000 0.291 72 I C 0.085 175.973 176.117 -0.381 0.000 1.033 72 I CA -0.006 61.160 61.300 -0.223 0.000 1.253 72 I CB 0.893 38.927 38.000 0.056 0.000 1.396 72 I HN 0.539 nan 8.210 nan 0.000 0.476 73 K N 6.998 126.842 120.400 -0.927 0.000 2.389 73 K HA 0.476 4.795 4.320 -0.002 0.000 0.261 73 K C -0.947 175.398 176.600 -0.426 0.000 1.014 73 K CA -0.521 55.432 56.287 -0.556 0.000 0.920 73 K CB 0.599 32.840 32.500 -0.433 0.000 1.149 73 K HN 0.354 nan 8.250 nan 0.000 0.444 74 M N 3.848 123.339 119.600 -0.181 0.000 2.365 74 M HA 0.096 4.575 4.480 -0.002 0.000 0.350 74 M C 0.901 177.178 176.300 -0.038 0.000 1.274 74 M CA 0.015 55.287 55.300 -0.047 0.000 1.252 74 M CB 0.356 32.980 32.600 0.040 0.000 1.297 74 M HN 0.736 nan 8.290 nan 0.000 0.438 75 E N 2.472 122.665 120.200 -0.011 0.000 2.055 75 E HA -0.277 4.072 4.350 -0.002 0.000 0.209 75 E C 1.534 178.129 176.600 -0.008 0.000 1.036 75 E CA 2.351 58.749 56.400 -0.004 0.000 0.849 75 E CB 0.207 29.925 29.700 0.032 0.000 0.767 75 E HN 0.762 nan 8.360 nan 0.000 0.461 76 E N -0.477 119.729 120.200 0.009 0.000 2.077 76 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 76 E C 1.879 178.472 176.600 -0.012 0.000 0.989 76 E CA 0.958 57.359 56.400 0.002 0.000 0.800 76 E CB -0.178 29.531 29.700 0.014 0.000 0.746 76 E HN 0.342 nan 8.360 nan 0.000 0.452 77 A N 0.255 123.069 122.820 -0.010 0.000 2.121 77 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 77 A C 1.180 178.731 177.584 -0.055 0.000 1.154 77 A CA 1.217 53.240 52.037 -0.024 0.000 0.679 77 A CB -0.186 18.813 19.000 -0.002 0.000 0.795 77 A HN 0.413 nan 8.150 nan 0.000 0.458 78 Q N -2.605 117.157 119.800 -0.063 0.000 2.493 78 Q HA -0.170 4.168 4.340 -0.002 0.000 0.278 78 Q C -0.109 175.809 176.000 -0.137 0.000 1.216 78 Q CA 1.376 57.126 55.803 -0.088 0.000 0.875 78 Q CB -1.512 27.180 28.738 -0.076 0.000 1.262 78 Q HN 0.751 nan 8.270 nan 0.000 0.468 79 R N -0.814 119.582 120.500 -0.173 0.000 2.725 79 R HA 0.844 5.183 4.340 -0.002 0.000 0.277 79 R C -1.292 174.756 176.300 -0.420 0.000 0.987 79 R CA -0.232 55.673 56.100 -0.324 0.000 0.901 79 R CB 1.918 32.008 30.300 -0.349 0.000 1.207 79 R HN 0.083 nan 8.270 nan 0.000 0.463 80 S N 1.778 117.131 115.700 -0.578 0.000 2.548 80 S HA 0.702 5.171 4.470 -0.002 0.000 0.286 80 S C -1.784 172.459 174.600 -0.595 0.000 1.098 80 S CA -0.545 57.381 58.200 -0.455 0.000 0.930 80 S CB 1.045 64.094 63.200 -0.251 0.000 1.070 80 S HN 0.434 nan 8.310 nan 0.000 0.480 81 Y N 0.274 120.526 120.300 -0.079 0.000 2.534 81 Y HA 0.580 5.129 4.550 -0.002 0.000 0.345 81 Y C -0.525 175.346 175.900 -0.050 0.000 1.031 81 Y CA -0.984 57.094 58.100 -0.036 0.000 1.022 81 Y CB 0.948 39.417 38.460 0.015 0.000 1.292 81 Y HN 0.438 nan 8.280 nan 0.000 0.459 82 I N 3.899 124.537 120.570 0.113 0.000 2.328 82 I HA 0.274 4.443 4.170 -0.002 0.000 0.287 82 I C -1.190 174.953 176.117 0.043 0.000 1.012 82 I CA -0.586 60.731 61.300 0.027 0.000 1.195 82 I CB 0.893 38.862 38.000 -0.051 0.000 1.350 82 I HN 0.324 nan 8.210 nan 0.000 0.464 83 L N 6.244 127.491 121.223 0.039 0.000 2.275 83 L HA 0.546 4.885 4.340 -0.002 0.000 0.288 83 L C 0.247 177.125 176.870 0.014 0.000 1.046 83 L CA 0.329 55.191 54.840 0.037 0.000 0.805 83 L CB 1.612 43.692 42.059 0.036 0.000 1.193 83 L HN 0.515 nan 8.230 nan 0.000 0.426 84 T N 1.788 116.366 114.554 0.041 0.000 2.865 84 T HA 0.487 4.836 4.350 -0.002 0.000 0.294 84 T C -0.942 173.786 174.700 0.046 0.000 1.119 84 T CA -0.691 61.420 62.100 0.018 0.000 1.007 84 T CB 1.316 70.180 68.868 -0.007 0.000 1.225 84 T HN 0.643 nan 8.240 nan 0.000 0.515 85 Q N 1.021 120.818 119.800 -0.006 0.000 2.317 85 Q HA 0.594 4.933 4.340 -0.002 0.000 0.229 85 Q C 0.560 176.462 176.000 -0.163 0.000 0.984 85 Q CA -0.927 54.868 55.803 -0.014 0.000 0.911 85 Q CB 0.211 28.937 28.738 -0.021 0.000 1.217 85 Q HN 0.734 nan 8.270 nan 0.000 0.501 86 G N 2.045 110.741 108.800 -0.174 0.000 2.365 86 G HA2 0.256 4.215 3.960 -0.002 0.000 0.249 86 G HA3 0.256 4.215 3.960 -0.002 0.000 0.249 86 G C -2.150 172.501 174.900 -0.415 0.000 1.288 86 G CA -0.928 43.902 45.100 -0.450 0.000 0.887 86 G HN 0.568 nan 8.290 nan 0.000 0.524 87 P HA 0.070 nan 4.420 nan 0.000 0.269 87 P C -0.007 177.153 177.300 -0.233 0.000 1.217 87 P CA -0.012 62.832 63.100 -0.427 0.000 0.783 87 P CB 1.176 32.469 31.700 -0.678 0.000 0.898 88 L N 3.022 124.152 121.223 -0.154 0.000 2.400 88 L HA 0.310 4.648 4.340 -0.002 0.000 0.264 88 L C -1.129 175.702 176.870 -0.065 0.000 1.061 88 L CA -2.261 52.519 54.840 -0.099 0.000 0.799 88 L CB 0.615 42.626 42.059 -0.079 0.000 1.240 88 L HN 0.176 nan 8.230 nan 0.000 0.461 89 P HA -0.158 nan 4.420 nan 0.000 0.217 89 P C 0.550 177.839 177.300 -0.018 0.000 1.151 89 P CA 1.378 64.467 63.100 -0.018 0.000 0.849 89 P CB 0.142 31.830 31.700 -0.019 0.000 0.787 90 N N -2.258 116.420 118.700 -0.037 0.000 2.336 90 N HA 0.013 4.752 4.740 -0.002 0.000 0.189 90 N C 0.940 176.352 175.510 -0.165 0.000 1.113 90 N CA 0.981 53.994 53.050 -0.061 0.000 0.858 90 N CB -0.180 38.296 38.487 -0.019 0.000 0.970 90 N HN 0.285 nan 8.380 nan 0.000 0.471 91 T N -4.113 110.356 114.554 -0.140 0.000 3.132 91 T HA 0.165 4.514 4.350 -0.002 0.000 0.274 91 T C 1.764 176.355 174.700 -0.181 0.000 1.011 91 T CA -0.268 61.720 62.100 -0.186 0.000 0.899 91 T CB -0.725 68.147 68.868 0.008 0.000 1.089 91 T HN 0.013 nan 8.240 nan 0.000 0.543 92 C N 1.574 120.791 119.300 -0.138 0.000 2.425 92 C HA 0.169 4.628 4.460 -0.002 0.000 0.277 92 C C 3.057 177.869 174.990 -0.298 0.000 1.280 92 C CA 0.932 59.881 59.018 -0.115 0.000 1.744 92 C CB -1.318 26.535 27.740 0.187 0.000 1.989 92 C HN 0.775 nan 8.230 nan 0.000 0.491 93 G N -0.725 107.917 108.800 -0.262 0.000 2.408 93 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 93 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 93 G C 1.148 175.991 174.900 -0.096 0.000 1.150 93 G CA 0.718 45.662 45.100 -0.261 0.000 0.776 93 G HN 0.742 nan 8.290 nan 0.000 0.542 94 H N -1.374 117.657 119.070 -0.066 0.000 2.389 94 H HA 0.023 4.578 4.556 -0.002 0.000 0.299 94 H C 2.189 177.437 175.328 -0.134 0.000 1.081 94 H CA 0.844 56.846 56.048 -0.077 0.000 1.345 94 H CB -0.081 29.640 29.762 -0.067 0.000 1.393 94 H HN 0.362 nan 8.280 nan 0.000 0.520 95 F N 0.480 120.289 119.950 -0.234 0.000 2.095 95 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 95 F C 1.532 177.043 175.800 -0.481 0.000 1.104 95 F CA 1.468 59.194 58.000 -0.457 0.000 1.232 95 F CB -0.374 38.191 39.000 -0.724 0.000 0.987 95 F HN 0.107 nan 8.300 nan 0.000 0.475 96 W N 0.791 122.028 121.300 -0.106 0.000 2.519 96 W HA -0.038 4.622 4.660 -0.002 0.000 0.266 96 W C 2.493 178.951 176.519 -0.101 0.000 1.253 96 W CA 0.981 58.246 57.345 -0.134 0.000 1.274 96 W CB -0.384 28.968 29.460 -0.180 0.000 1.114 96 W HN 0.142 nan 8.180 nan 0.000 0.596 97 E N 0.721 120.960 120.200 0.065 0.000 2.072 97 E HA -0.277 4.072 4.350 -0.002 0.000 0.191 97 E C 2.137 178.735 176.600 -0.003 0.000 0.985 97 E CA 1.506 57.943 56.400 0.062 0.000 0.801 97 E CB -0.302 29.419 29.700 0.035 0.000 0.750 97 E HN 0.282 nan 8.360 nan 0.000 0.452 98 M N 0.333 119.846 119.600 -0.145 0.000 2.065 98 M HA -0.177 4.301 4.480 -0.002 0.000 0.259 98 M C 2.146 178.322 176.300 -0.207 0.000 1.069 98 M CA 1.517 56.679 55.300 -0.230 0.000 1.110 98 M CB -0.054 32.339 32.600 -0.345 0.000 1.328 98 M HN 0.070 nan 8.290 nan 0.000 0.405 99 V N 0.093 119.848 119.914 -0.266 0.000 2.380 99 V HA -0.327 3.792 4.120 -0.002 0.000 0.251 99 V C 2.105 178.213 176.094 0.024 0.000 1.063 99 V CA 2.218 64.427 62.300 -0.150 0.000 1.055 99 V CB -1.112 30.662 31.823 -0.082 0.000 0.657 99 V HN 0.773 nan 8.190 nan 0.000 0.455 100 W N 1.147 122.426 121.300 -0.035 0.000 2.408 100 W HA -0.099 4.560 4.660 -0.002 0.000 0.311 100 W C 2.300 178.779 176.519 -0.068 0.000 1.190 100 W CA 1.731 59.069 57.345 -0.011 0.000 1.321 100 W CB -0.157 29.314 29.460 0.018 0.000 1.143 100 W HN 0.357 nan 8.180 nan 0.000 0.501 101 E N -0.027 120.212 120.200 0.064 0.000 2.110 101 E HA -0.240 4.108 4.350 -0.002 0.000 0.193 101 E C 1.922 178.414 176.600 -0.180 0.000 0.988 101 E CA 1.044 57.361 56.400 -0.138 0.000 0.804 101 E CB -0.286 29.117 29.700 -0.496 0.000 0.745 101 E HN 0.193 nan 8.360 nan 0.000 0.458 102 Q N 0.397 120.098 119.800 -0.165 0.000 2.444 102 Q HA 0.025 4.364 4.340 -0.002 0.000 0.206 102 Q C -0.086 175.839 176.000 -0.126 0.000 0.948 102 Q CA 0.271 55.998 55.803 -0.126 0.000 0.946 102 Q CB 0.213 28.875 28.738 -0.127 0.000 1.027 102 Q HN 0.225 nan 8.270 nan 0.000 0.513 103 K N 0.494 120.783 120.400 -0.184 0.000 3.096 103 K HA -0.109 4.210 4.320 -0.002 0.000 0.266 103 K C -0.593 175.938 176.600 -0.115 0.000 1.043 103 K CA 0.296 56.463 56.287 -0.199 0.000 0.758 103 K CB -1.934 30.470 32.500 -0.160 0.000 1.260 103 K HN 0.062 nan 8.250 nan 0.000 0.481 104 S N 0.229 115.868 115.700 -0.103 0.000 2.565 104 S HA 0.208 4.677 4.470 -0.002 0.000 0.276 104 S C 1.248 175.808 174.600 -0.067 0.000 1.326 104 S CA -0.619 57.541 58.200 -0.066 0.000 1.045 104 S CB 1.709 64.867 63.200 -0.069 0.000 0.918 104 S HN 0.417 nan 8.310 nan 0.000 0.505 105 R N 2.069 122.506 120.500 -0.106 0.000 2.175 105 R HA 0.267 4.606 4.340 -0.002 0.000 0.202 105 R C 0.668 176.943 176.300 -0.042 0.000 1.018 105 R CA 0.736 56.712 56.100 -0.206 0.000 1.029 105 R CB -0.243 29.677 30.300 -0.634 0.000 0.959 105 R HN 0.678 nan 8.270 nan 0.000 0.480 106 G N -0.610 108.206 108.800 0.025 0.000 2.563 106 G HA2 0.577 4.536 3.960 -0.002 0.000 0.302 106 G HA3 0.577 4.536 3.960 -0.002 0.000 0.302 106 G C -1.739 173.257 174.900 0.160 0.000 1.301 106 G CA -0.500 44.689 45.100 0.148 0.000 0.965 106 G HN 0.002 nan 8.290 nan 0.000 0.480 107 V N 1.064 121.128 119.914 0.250 0.000 2.444 107 V HA 0.467 4.586 4.120 -0.002 0.000 0.294 107 V C -0.417 175.798 176.094 0.200 0.000 1.022 107 V CA -0.672 61.783 62.300 0.259 0.000 0.850 107 V CB 1.690 33.792 31.823 0.465 0.000 0.992 107 V HN 0.552 nan 8.190 nan 0.000 0.426 108 V N 6.322 126.268 119.914 0.054 0.000 2.370 108 V HA 0.505 4.624 4.120 -0.002 0.000 0.283 108 V C -0.078 175.867 176.094 -0.248 0.000 1.023 108 V CA -0.350 61.896 62.300 -0.090 0.000 0.857 108 V CB 1.565 33.167 31.823 -0.368 0.000 0.985 108 V HN 0.907 nan 8.190 nan 0.000 0.443 109 M N 5.873 125.301 119.600 -0.285 0.000 2.227 109 M HA 0.526 5.005 4.480 -0.002 0.000 0.335 109 M C -0.589 175.570 176.300 -0.235 0.000 1.053 109 M CA -0.368 54.622 55.300 -0.517 0.000 0.973 109 M CB 1.309 33.565 32.600 -0.574 0.000 1.623 109 M HN 0.563 nan 8.290 nan 0.000 0.434 110 L N 4.285 125.353 121.223 -0.259 0.000 2.857 110 L HA 0.317 4.656 4.340 -0.002 0.000 0.249 110 L C -0.102 176.758 176.870 -0.017 0.000 1.172 110 L CA -0.436 54.344 54.840 -0.099 0.000 0.980 110 L CB -0.574 41.351 42.059 -0.224 0.000 1.299 110 L HN 0.735 nan 8.230 nan 0.000 0.535 111 N N -0.343 118.381 118.700 0.040 0.000 2.831 111 N HA 0.437 5.176 4.740 -0.002 0.000 0.276 111 N C -0.765 174.911 175.510 0.276 0.000 1.416 111 N CA -0.882 52.240 53.050 0.120 0.000 0.799 111 N CB 1.323 39.847 38.487 0.062 0.000 1.554 111 N HN -0.138 nan 8.380 nan 0.000 0.541 112 R N -0.548 120.099 120.500 0.245 0.000 2.668 112 R HA 0.496 4.835 4.340 -0.002 0.000 0.279 112 R C 1.035 177.469 176.300 0.224 0.000 0.976 112 R CA -0.910 55.364 56.100 0.291 0.000 0.978 112 R CB 1.832 32.248 30.300 0.193 0.000 1.133 112 R HN 0.322 nan 8.270 nan 0.000 0.484 113 V N 1.595 121.651 119.914 0.238 0.000 2.380 113 V HA -0.190 3.929 4.120 -0.002 0.000 0.251 113 V C 0.998 177.150 176.094 0.097 0.000 1.063 113 V CA 1.670 64.064 62.300 0.156 0.000 1.055 113 V CB -0.288 31.593 31.823 0.096 0.000 0.657 113 V HN 0.650 nan 8.190 nan 0.000 0.455 114 M N -0.132 119.521 119.600 0.089 0.000 2.253 114 M HA 0.488 4.967 4.480 -0.002 0.000 0.314 114 M C -1.106 175.227 176.300 0.056 0.000 1.019 114 M CA -0.176 55.159 55.300 0.059 0.000 0.932 114 M CB 1.992 34.617 32.600 0.041 0.000 1.606 114 M HN 0.133 nan 8.290 nan 0.000 0.430 115 E N 2.911 123.133 120.200 0.038 0.000 2.383 115 E HA 0.355 4.704 4.350 -0.002 0.000 0.275 115 E C -0.935 175.656 176.600 -0.014 0.000 0.918 115 E CA -0.830 55.577 56.400 0.011 0.000 0.764 115 E CB 2.049 31.749 29.700 -0.000 0.000 1.252 115 E HN 0.714 nan 8.360 nan 0.000 0.449 116 K N 0.572 120.949 120.400 -0.038 0.000 2.948 116 K HA -0.307 4.012 4.320 -0.002 0.000 0.253 116 K C 0.604 177.223 176.600 0.032 0.000 0.970 116 K CA 0.748 57.024 56.287 -0.019 0.000 0.716 116 K CB -1.457 30.976 32.500 -0.111 0.000 1.249 116 K HN 1.049 nan 8.250 nan 0.000 0.483 117 G N -0.525 108.295 108.800 0.033 0.000 2.162 117 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.260 117 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.260 117 G C -0.016 174.903 174.900 0.032 0.000 0.976 117 G CA 0.568 45.690 45.100 0.036 0.000 0.655 117 G HN 0.927 nan 8.290 nan 0.000 0.533 118 S N -0.816 114.902 115.700 0.030 0.000 2.661 118 S HA 0.814 5.283 4.470 -0.002 0.000 0.285 118 S C -0.439 174.180 174.600 0.031 0.000 1.138 118 S CA -1.288 56.931 58.200 0.030 0.000 0.855 118 S CB 2.046 65.269 63.200 0.037 0.000 1.136 118 S HN 0.536 nan 8.310 nan 0.000 0.484 119 L N 2.245 123.483 121.223 0.025 0.000 2.410 119 L HA 0.391 4.730 4.340 -0.002 0.000 0.273 119 L C 1.072 177.961 176.870 0.033 0.000 1.144 119 L CA 0.395 55.249 54.840 0.023 0.000 0.863 119 L CB 0.182 42.245 42.059 0.005 0.000 1.140 119 L HN 0.850 nan 8.230 nan 0.000 0.463 120 K N 1.581 122.012 120.400 0.051 0.000 2.360 120 K HA 0.178 4.496 4.320 -0.002 0.000 0.196 120 K C -0.002 176.634 176.600 0.060 0.000 1.049 120 K CA 0.221 56.551 56.287 0.071 0.000 1.049 120 K CB 0.712 33.265 32.500 0.087 0.000 0.881 120 K HN 0.639 nan 8.250 nan 0.000 0.542 121 C N -0.003 119.329 119.300 0.054 0.000 3.283 121 C HA 0.635 5.094 4.460 -0.002 0.000 0.359 121 C C -1.018 174.005 174.990 0.055 0.000 1.160 121 C CA -0.932 58.117 59.018 0.052 0.000 1.232 121 C CB 0.927 28.762 27.740 0.159 0.000 1.571 121 C HN 0.426 nan 8.230 nan 0.000 0.522 122 A N 2.894 125.736 122.820 0.036 0.000 2.322 122 A HA 0.588 4.907 4.320 -0.002 0.000 0.269 122 A C -0.067 177.554 177.584 0.063 0.000 1.094 122 A CA 0.012 52.069 52.037 0.033 0.000 0.807 122 A CB 0.376 19.385 19.000 0.015 0.000 1.047 122 A HN 0.978 nan 8.150 nan 0.000 0.487 123 Q N 1.168 120.914 119.800 -0.089 0.000 2.431 123 Q HA 0.228 4.567 4.340 -0.002 0.000 0.234 123 Q C -0.321 175.555 176.000 -0.207 0.000 1.203 123 Q CA 0.441 56.025 55.803 -0.365 0.000 0.902 123 Q CB -0.526 27.979 28.738 -0.389 0.000 1.455 123 Q HN 0.700 nan 8.270 nan 0.000 0.515 124 Y N 1.465 121.739 120.300 -0.044 0.000 2.457 124 Y HA 0.365 4.914 4.550 -0.002 0.000 0.263 124 Y C -0.672 175.568 175.900 0.567 0.000 1.164 124 Y CA -1.247 57.005 58.100 0.254 0.000 1.274 124 Y CB -0.360 38.148 38.460 0.081 0.000 1.097 124 Y HN 0.395 nan 8.280 nan 0.000 0.523 125 W N 0.567 121.804 121.300 -0.104 0.000 2.950 125 W HA 0.782 5.441 4.660 -0.002 0.000 0.340 125 W C -3.187 173.276 176.519 -0.093 0.000 1.139 125 W CA -3.218 54.089 57.345 -0.063 0.000 1.188 125 W CB 0.821 30.115 29.460 -0.276 0.000 1.426 125 W HN -0.306 nan 8.180 nan 0.000 0.531 126 P HA 0.067 nan 4.420 nan 0.000 0.271 126 P C -0.362 176.897 177.300 -0.069 0.000 1.216 126 P CA 0.380 63.408 63.100 -0.120 0.000 0.776 126 P CB 1.785 33.448 31.700 -0.061 0.000 0.881 127 Q N 0.940 120.654 119.800 -0.143 0.000 2.384 127 Q HA 0.117 4.456 4.340 -0.002 0.000 0.207 127 Q C 0.225 176.226 176.000 0.001 0.000 0.904 127 Q CA 0.658 56.433 55.803 -0.046 0.000 0.933 127 Q CB 0.418 29.084 28.738 -0.121 0.000 1.077 127 Q HN 0.455 nan 8.270 nan 0.000 0.522 128 K N -0.044 120.342 120.400 -0.024 0.000 2.443 128 K HA 0.178 4.497 4.320 -0.002 0.000 0.252 128 K C -0.330 176.260 176.600 -0.017 0.000 0.933 128 K CA -0.323 55.954 56.287 -0.016 0.000 0.792 128 K CB 1.807 34.288 32.500 -0.032 0.000 1.185 128 K HN -0.133 nan 8.250 nan 0.000 0.425 129 E N 1.562 121.758 120.200 -0.006 0.000 2.086 129 E HA -0.274 4.075 4.350 -0.002 0.000 0.200 129 E C 1.416 178.001 176.600 -0.024 0.000 1.012 129 E CA 1.859 58.253 56.400 -0.010 0.000 0.812 129 E CB 0.174 29.871 29.700 -0.006 0.000 0.743 129 E HN 0.587 nan 8.360 nan 0.000 0.453 130 E N 0.353 120.537 120.200 -0.027 0.000 2.511 130 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 130 E C 0.001 176.574 176.600 -0.046 0.000 1.066 130 E CA 0.610 56.991 56.400 -0.033 0.000 0.871 130 E CB 0.201 29.884 29.700 -0.029 0.000 0.863 130 E HN -0.001 nan 8.360 nan 0.000 0.520 131 K N 2.940 123.308 120.400 -0.054 0.000 2.602 131 K HA 0.114 4.433 4.320 -0.002 0.000 0.201 131 K C 0.282 176.829 176.600 -0.089 0.000 1.070 131 K CA -0.228 56.015 56.287 -0.073 0.000 1.026 131 K CB 0.797 33.250 32.500 -0.078 0.000 1.534 131 K HN 0.280 nan 8.250 nan 0.000 0.560 132 E N 1.979 122.125 120.200 -0.090 0.000 2.409 132 E HA 0.123 4.472 4.350 -0.002 0.000 0.257 132 E C -0.459 176.044 176.600 -0.162 0.000 1.150 132 E CA 0.000 56.335 56.400 -0.110 0.000 0.942 132 E CB 0.894 30.536 29.700 -0.096 0.000 0.979 132 E HN 0.186 nan 8.360 nan 0.000 0.447 133 M N 1.425 120.893 119.600 -0.219 0.000 2.456 133 M HA 0.489 4.968 4.480 -0.002 0.000 0.324 133 M C -0.385 175.639 176.300 -0.461 0.000 1.124 133 M CA -0.711 54.365 55.300 -0.375 0.000 0.959 133 M CB 1.790 34.103 32.600 -0.478 0.000 1.692 133 M HN 0.411 nan 8.290 nan 0.000 0.444 134 I N 2.178 122.436 120.570 -0.520 0.000 2.466 134 I HA 0.361 4.530 4.170 -0.002 0.000 0.289 134 I C -1.416 174.411 176.117 -0.484 0.000 1.026 134 I CA -0.487 60.578 61.300 -0.391 0.000 1.078 134 I CB 1.787 39.671 38.000 -0.193 0.000 1.249 134 I HN 0.555 nan 8.210 nan 0.000 0.429 135 F N 5.192 125.129 119.950 -0.022 0.000 2.303 135 F HA 0.313 4.839 4.527 -0.002 0.000 0.368 135 F C 1.499 177.294 175.800 -0.007 0.000 1.105 135 F CA -0.494 57.509 58.000 0.005 0.000 1.153 135 F CB 0.482 39.516 39.000 0.057 0.000 1.362 135 F HN 0.498 nan 8.300 nan 0.000 0.511 136 E N 1.281 121.535 120.200 0.090 0.000 2.085 136 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 136 E C 1.615 178.259 176.600 0.073 0.000 0.994 136 E CA 1.676 58.108 56.400 0.053 0.000 0.801 136 E CB -0.079 29.631 29.700 0.017 0.000 0.743 136 E HN 0.676 nan 8.360 nan 0.000 0.453 137 D N 0.829 121.286 120.400 0.095 0.000 2.123 137 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 137 D C 1.841 178.203 176.300 0.104 0.000 0.992 137 D CA 2.023 56.079 54.000 0.093 0.000 0.833 137 D CB -0.746 40.109 40.800 0.091 0.000 0.954 137 D HN 0.255 nan 8.370 nan 0.000 0.455 138 T N -4.013 110.614 114.554 0.122 0.000 3.069 138 T HA 0.133 4.482 4.350 -0.002 0.000 0.252 138 T C 0.480 175.207 174.700 0.045 0.000 1.053 138 T CA 0.009 62.165 62.100 0.094 0.000 0.964 138 T CB -0.570 68.360 68.868 0.105 0.000 1.005 138 T HN 0.126 nan 8.240 nan 0.000 0.532 139 N N 0.690 119.423 118.700 0.055 0.000 2.727 139 N HA -0.128 4.611 4.740 -0.002 0.000 0.251 139 N C -1.096 174.397 175.510 -0.028 0.000 1.040 139 N CA 0.329 53.383 53.050 0.007 0.000 0.712 139 N CB -1.812 36.658 38.487 -0.029 0.000 0.912 139 N HN 0.683 nan 8.380 nan 0.000 0.545 140 L N -0.242 121.019 121.223 0.064 0.000 2.370 140 L HA 0.502 4.841 4.340 -0.002 0.000 0.266 140 L C 0.272 177.208 176.870 0.110 0.000 1.002 140 L CA -0.877 53.995 54.840 0.053 0.000 0.818 140 L CB 2.075 44.204 42.059 0.116 0.000 1.325 140 L HN 0.088 nan 8.230 nan 0.000 0.418 141 K N 2.668 123.071 120.400 0.004 0.000 2.323 141 K HA 0.626 4.945 4.320 -0.002 0.000 0.259 141 K C -1.780 174.786 176.600 -0.058 0.000 0.947 141 K CA -0.670 55.591 56.287 -0.043 0.000 0.819 141 K CB 1.868 34.328 32.500 -0.068 0.000 1.109 141 K HN 0.376 nan 8.250 nan 0.000 0.429 142 L N 3.362 124.526 121.223 -0.099 0.000 2.349 142 L HA 0.491 4.830 4.340 -0.002 0.000 0.278 142 L C -1.369 175.423 176.870 -0.131 0.000 0.996 142 L CA 0.127 54.869 54.840 -0.164 0.000 0.825 142 L CB 2.068 43.981 42.059 -0.243 0.000 1.243 142 L HN 0.647 nan 8.230 nan 0.000 0.412 143 T N 5.373 119.866 114.554 -0.102 0.000 2.824 143 T HA 0.439 4.788 4.350 -0.002 0.000 0.282 143 T C -0.790 173.890 174.700 -0.035 0.000 0.993 143 T CA -0.419 61.643 62.100 -0.063 0.000 0.967 143 T CB 1.443 70.283 68.868 -0.047 0.000 0.960 143 T HN 0.516 nan 8.240 nan 0.000 0.441 144 L N 4.772 125.989 121.223 -0.009 0.000 2.418 144 L HA 0.287 4.626 4.340 -0.002 0.000 0.274 144 L C 0.514 177.390 176.870 0.010 0.000 1.135 144 L CA 0.185 55.041 54.840 0.025 0.000 0.870 144 L CB -0.130 41.963 42.059 0.057 0.000 1.154 144 L HN 0.605 nan 8.230 nan 0.000 0.462 145 I N 2.357 122.933 120.570 0.010 0.000 2.810 145 I HA 0.186 4.355 4.170 -0.002 0.000 0.262 145 I C 0.696 176.818 176.117 0.008 0.000 1.131 145 I CA 0.984 62.287 61.300 0.005 0.000 1.453 145 I CB -0.633 37.368 38.000 0.003 0.000 1.161 145 I HN 0.796 nan 8.210 nan 0.000 0.444 146 S N 0.015 115.721 115.700 0.011 0.000 2.578 146 S HA 0.544 5.013 4.470 -0.002 0.000 0.272 146 S C -1.002 173.605 174.600 0.012 0.000 1.145 146 S CA -0.805 57.401 58.200 0.010 0.000 0.835 146 S CB 2.910 66.112 63.200 0.004 0.000 1.104 146 S HN 0.195 nan 8.310 nan 0.000 0.458 147 E N 0.318 120.525 120.200 0.012 0.000 2.308 147 E HA 0.451 4.800 4.350 -0.002 0.000 0.275 147 E C -2.221 174.375 176.600 -0.006 0.000 0.890 147 E CA -0.486 55.921 56.400 0.012 0.000 0.754 147 E CB 1.848 31.574 29.700 0.042 0.000 1.207 147 E HN 0.613 nan 8.360 nan 0.000 0.426 148 D N 5.188 125.573 120.400 -0.024 0.000 2.421 148 D HA 0.296 4.935 4.640 -0.002 0.000 0.254 148 D C -0.824 175.414 176.300 -0.102 0.000 1.238 148 D CA -0.394 53.578 54.000 -0.047 0.000 0.919 148 D CB 0.712 41.494 40.800 -0.030 0.000 1.152 148 D HN 0.472 nan 8.370 nan 0.000 0.552 149 I N 3.873 124.379 120.570 -0.108 0.000 2.352 149 I HA 0.180 4.349 4.170 -0.002 0.000 0.290 149 I C 0.878 176.858 176.117 -0.228 0.000 1.036 149 I CA -0.337 60.866 61.300 -0.161 0.000 1.336 149 I CB 0.767 38.708 38.000 -0.100 0.000 1.407 149 I HN -0.033 nan 8.210 nan 0.000 0.497 150 K N 3.371 123.532 120.400 -0.398 0.000 2.316 150 K HA 0.413 4.732 4.320 -0.002 0.000 0.234 150 K C 1.084 177.496 176.600 -0.313 0.000 1.054 150 K CA -0.493 55.542 56.287 -0.420 0.000 0.879 150 K CB 1.466 33.481 32.500 -0.808 0.000 1.252 150 K HN 0.584 nan 8.250 nan 0.000 0.471 151 S N 0.139 115.754 115.700 -0.142 0.000 2.353 151 S HA -0.222 4.246 4.470 -0.002 0.000 0.222 151 S C 1.866 176.477 174.600 0.019 0.000 1.035 151 S CA 1.834 60.035 58.200 0.003 0.000 1.025 151 S CB -0.692 62.591 63.200 0.137 0.000 0.902 151 S HN 0.675 nan 8.310 nan 0.000 0.440 152 Y N 0.943 121.165 120.300 -0.131 0.000 2.458 152 Y HA 0.579 5.128 4.550 -0.002 0.000 0.256 152 Y C 0.332 176.101 175.900 -0.219 0.000 1.159 152 Y CA -2.027 55.971 58.100 -0.171 0.000 1.261 152 Y CB -0.810 37.628 38.460 -0.037 0.000 1.119 152 Y HN 0.520 nan 8.280 nan 0.000 0.524 153 Y N -2.475 117.495 120.300 -0.549 0.000 2.677 153 Y HA 0.771 5.320 4.550 -0.002 0.000 0.334 153 Y C -1.380 174.368 175.900 -0.254 0.000 1.196 153 Y CA -1.877 55.973 58.100 -0.417 0.000 1.059 153 Y CB 1.002 39.310 38.460 -0.253 0.000 1.315 153 Y HN -0.178 nan 8.280 nan 0.000 0.455 154 T N 2.098 116.633 114.554 -0.033 0.000 2.886 154 T HA 0.640 4.989 4.350 -0.002 0.000 0.292 154 T C -1.491 173.290 174.700 0.135 0.000 1.012 154 T CA -0.702 61.358 62.100 -0.067 0.000 0.982 154 T CB 1.780 70.599 68.868 -0.082 0.000 1.018 154 T HN 0.619 nan 8.240 nan 0.000 0.451 155 V N 3.993 123.942 119.914 0.057 0.000 2.448 155 V HA 0.563 4.682 4.120 -0.002 0.000 0.295 155 V C -0.065 175.955 176.094 -0.124 0.000 1.025 155 V CA -0.856 61.385 62.300 -0.099 0.000 0.859 155 V CB 1.603 33.371 31.823 -0.090 0.000 0.988 155 V HN 0.708 nan 8.190 nan 0.000 0.431 156 R N 3.129 123.534 120.500 -0.158 0.000 2.711 156 R HA 0.604 4.943 4.340 -0.002 0.000 0.284 156 R C -0.871 175.381 176.300 -0.080 0.000 0.968 156 R CA -0.793 55.269 56.100 -0.064 0.000 0.924 156 R CB 2.435 32.735 30.300 -0.000 0.000 1.162 156 R HN 0.666 nan 8.270 nan 0.000 0.465 157 Q N 2.580 122.357 119.800 -0.039 0.000 2.307 157 Q HA 0.474 4.813 4.340 -0.002 0.000 0.262 157 Q C -1.344 174.654 176.000 -0.004 0.000 0.961 157 Q CA -0.441 55.346 55.803 -0.026 0.000 0.882 157 Q CB 1.112 29.840 28.738 -0.017 0.000 1.264 157 Q HN 0.441 nan 8.270 nan 0.000 0.446 158 L N 2.434 123.659 121.223 0.003 0.000 2.370 158 L HA 0.557 4.896 4.340 -0.002 0.000 0.266 158 L C -0.680 176.183 176.870 -0.012 0.000 1.002 158 L CA -0.836 53.997 54.840 -0.012 0.000 0.818 158 L CB 2.236 44.274 42.059 -0.035 0.000 1.325 158 L HN 0.603 nan 8.230 nan 0.000 0.418 159 E N 2.478 122.663 120.200 -0.026 0.000 2.133 159 E HA 0.461 4.810 4.350 -0.002 0.000 0.274 159 E C -1.651 174.936 176.600 -0.022 0.000 0.930 159 E CA -0.792 55.607 56.400 -0.001 0.000 0.770 159 E CB 1.816 31.519 29.700 0.005 0.000 1.104 159 E HN 0.388 nan 8.360 nan 0.000 0.403 160 L N 4.369 125.617 121.223 0.043 0.000 2.296 160 L HA 0.428 4.767 4.340 -0.002 0.000 0.286 160 L C -0.925 176.046 176.870 0.169 0.000 1.023 160 L CA -0.215 54.664 54.840 0.065 0.000 0.812 160 L CB 1.525 43.685 42.059 0.169 0.000 1.223 160 L HN 0.660 nan 8.230 nan 0.000 0.421 161 E N 3.793 124.007 120.200 0.024 0.000 2.187 161 E HA 0.245 4.594 4.350 -0.002 0.000 0.268 161 E C -1.033 175.383 176.600 -0.308 0.000 0.896 161 E CA -0.719 55.647 56.400 -0.057 0.000 0.766 161 E CB 1.146 30.821 29.700 -0.042 0.000 1.142 161 E HN 0.603 nan 8.360 nan 0.000 0.408 162 N N 5.816 124.149 118.700 -0.611 0.000 2.482 162 N HA 0.078 4.817 4.740 -0.002 0.000 0.242 162 N C 0.878 176.181 175.510 -0.345 0.000 1.100 162 N CA 0.037 52.612 53.050 -0.793 0.000 0.946 162 N CB 0.499 38.224 38.487 -1.270 0.000 1.227 162 N HN 0.707 nan 8.380 nan 0.000 0.508 163 L N 1.836 122.921 121.223 -0.231 0.000 2.261 163 L HA -0.180 4.159 4.340 -0.002 0.000 0.216 163 L C 1.884 178.693 176.870 -0.103 0.000 1.114 163 L CA 1.024 55.788 54.840 -0.127 0.000 0.777 163 L CB -0.363 41.642 42.059 -0.090 0.000 0.910 163 L HN 0.451 nan 8.230 nan 0.000 0.440 164 T N -1.378 113.101 114.554 -0.126 0.000 2.777 164 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 164 T C 1.838 176.506 174.700 -0.052 0.000 1.040 164 T CA 1.983 64.037 62.100 -0.077 0.000 1.141 164 T CB -0.170 68.653 68.868 -0.075 0.000 0.868 164 T HN 0.553 nan 8.240 nan 0.000 0.444 165 T N -1.392 113.123 114.554 -0.064 0.000 3.022 165 T HA 0.202 4.551 4.350 -0.002 0.000 0.250 165 T C 0.874 175.574 174.700 0.000 0.000 1.060 165 T CA 0.054 62.149 62.100 -0.008 0.000 1.013 165 T CB -0.029 68.865 68.868 0.044 0.000 0.982 165 T HN 0.386 nan 8.240 nan 0.000 0.508 166 Q N 0.143 119.922 119.800 -0.035 0.000 2.460 166 Q HA -0.173 4.166 4.340 -0.002 0.000 0.248 166 Q C -0.145 175.875 176.000 0.033 0.000 0.847 166 Q CA 0.850 56.645 55.803 -0.014 0.000 1.214 166 Q CB -1.541 27.198 28.738 0.000 0.000 1.523 166 Q HN 0.816 nan 8.270 nan 0.000 0.602 167 E N 1.061 121.305 120.200 0.073 0.000 2.366 167 E HA 0.321 4.670 4.350 -0.002 0.000 0.266 167 E C 0.045 176.822 176.600 0.294 0.000 1.051 167 E CA 0.629 57.162 56.400 0.223 0.000 0.884 167 E CB 0.812 30.754 29.700 0.404 0.000 1.006 167 E HN 0.228 nan 8.360 nan 0.000 0.417 168 T N 1.332 116.070 114.554 0.306 0.000 2.906 168 T HA 0.697 5.046 4.350 -0.002 0.000 0.295 168 T C -0.503 174.347 174.700 0.251 0.000 1.075 168 T CA -1.022 61.252 62.100 0.290 0.000 1.005 168 T CB 1.541 70.493 68.868 0.139 0.000 1.136 168 T HN 0.477 nan 8.240 nan 0.000 0.498 169 R N 0.389 121.030 120.500 0.235 0.000 2.668 169 R HA 0.461 4.800 4.340 -0.002 0.000 0.272 169 R C -1.173 175.176 176.300 0.082 0.000 1.019 169 R CA -0.878 55.282 56.100 0.099 0.000 0.894 169 R CB 2.460 32.756 30.300 -0.007 0.000 1.228 169 R HN 0.866 nan 8.270 nan 0.000 0.460 170 E N 3.525 123.749 120.200 0.039 0.000 2.229 170 E HA 0.241 4.590 4.350 -0.002 0.000 0.283 170 E C -0.663 175.954 176.600 0.029 0.000 1.030 170 E CA -0.467 55.952 56.400 0.031 0.000 0.836 170 E CB 0.765 30.476 29.700 0.018 0.000 1.068 170 E HN 0.279 nan 8.360 nan 0.000 0.401 171 I N 5.637 126.239 120.570 0.055 0.000 2.433 171 I HA 0.268 4.437 4.170 -0.002 0.000 0.292 171 I C -0.215 175.953 176.117 0.084 0.000 1.001 171 I CA -0.816 60.544 61.300 0.100 0.000 1.119 171 I CB 1.331 39.464 38.000 0.221 0.000 1.289 171 I HN 0.606 nan 8.210 nan 0.000 0.438 172 L N 5.573 126.840 121.223 0.073 0.000 2.275 172 L HA 0.359 4.698 4.340 -0.002 0.000 0.288 172 L C 0.280 177.152 176.870 0.004 0.000 1.046 172 L CA -0.384 54.437 54.840 -0.033 0.000 0.805 172 L CB 0.743 42.791 42.059 -0.019 0.000 1.193 172 L HN 0.518 nan 8.230 nan 0.000 0.426 173 H N 4.276 123.200 119.070 -0.243 0.000 2.597 173 H HA 0.313 4.868 4.556 -0.002 0.000 0.303 173 H C -1.382 173.741 175.328 -0.341 0.000 1.057 173 H CA -0.673 55.272 56.048 -0.172 0.000 1.261 173 H CB 0.759 30.404 29.762 -0.196 0.000 1.397 173 H HN 0.366 nan 8.280 nan 0.000 0.461 174 F N 4.293 124.149 119.950 -0.157 0.000 2.361 174 F HA 0.169 4.695 4.527 -0.002 0.000 0.364 174 F C 0.386 176.201 175.800 0.026 0.000 1.120 174 F CA -0.432 57.564 58.000 -0.007 0.000 1.102 174 F CB 0.692 39.616 39.000 -0.126 0.000 1.183 174 F HN 0.572 nan 8.300 nan 0.000 0.476 175 H N 4.156 123.256 119.070 0.050 0.000 2.685 175 H HA 0.208 4.763 4.556 -0.002 0.000 0.307 175 H C -1.327 173.950 175.328 -0.084 0.000 1.017 175 H CA -0.914 55.047 56.048 -0.145 0.000 1.237 175 H CB 0.697 30.266 29.762 -0.321 0.000 1.409 175 H HN 0.677 nan 8.280 nan 0.000 0.488 176 Y N 5.058 125.180 120.300 -0.297 0.000 2.436 176 Y HA 0.013 4.562 4.550 -0.002 0.000 0.343 176 Y C 1.079 176.881 175.900 -0.164 0.000 1.008 176 Y CA 0.379 58.139 58.100 -0.567 0.000 1.241 176 Y CB 0.953 38.898 38.460 -0.858 0.000 1.153 176 Y HN 0.720 nan 8.280 nan 0.000 0.521 177 T N -1.603 112.648 114.554 -0.505 0.000 3.040 177 T HA -0.010 4.339 4.350 -0.002 0.000 0.250 177 T C 0.957 175.512 174.700 -0.241 0.000 1.058 177 T CA 0.567 62.442 62.100 -0.376 0.000 0.988 177 T CB -0.217 68.382 68.868 -0.449 0.000 0.993 177 T HN 0.655 nan 8.240 nan 0.000 0.519 178 T N -1.832 112.470 114.554 -0.419 0.000 3.214 178 T HA 0.216 4.565 4.350 -0.002 0.000 0.264 178 T C -0.014 174.731 174.700 0.074 0.000 1.012 178 T CA -0.901 61.089 62.100 -0.183 0.000 0.901 178 T CB -0.430 68.311 68.868 -0.212 0.000 1.070 178 T HN 0.464 nan 8.240 nan 0.000 0.561 179 W N 4.825 126.198 121.300 0.122 0.000 2.304 179 W HA 0.300 4.958 4.660 -0.002 0.000 0.313 179 W C -2.348 174.186 176.519 0.026 0.000 1.323 179 W CA -2.606 54.841 57.345 0.170 0.000 1.223 179 W CB 0.942 30.508 29.460 0.177 0.000 1.237 179 W HN 0.144 nan 8.180 nan 0.000 0.535 180 P HA -0.083 nan 4.420 nan 0.000 0.268 180 P C 0.333 177.692 177.300 0.099 0.000 1.208 180 P CA 0.398 63.486 63.100 -0.020 0.000 0.777 180 P CB 1.206 32.819 31.700 -0.145 0.000 0.875 181 D N 0.400 120.817 120.400 0.029 0.000 2.178 181 D HA -0.012 4.627 4.640 -0.002 0.000 0.201 181 D C 0.214 176.260 176.300 -0.423 0.000 0.980 181 D CA 1.473 55.369 54.000 -0.173 0.000 0.842 181 D CB -0.208 40.467 40.800 -0.208 0.000 0.948 181 D HN 0.354 nan 8.370 nan 0.000 0.472 182 F N -1.168 118.810 119.950 0.046 0.000 2.551 182 F HA 0.531 5.057 4.527 -0.002 0.000 0.316 182 F C 1.202 176.990 175.800 -0.019 0.000 1.089 182 F CA -0.440 57.574 58.000 0.023 0.000 0.915 182 F CB 2.087 41.089 39.000 0.003 0.000 1.186 182 F HN 0.052 nan 8.300 nan 0.000 0.456 183 G N 0.727 109.624 108.800 0.162 0.000 2.645 183 G HA2 0.047 4.006 3.960 -0.002 0.000 0.239 183 G HA3 0.047 4.006 3.960 -0.002 0.000 0.239 183 G C -1.033 173.801 174.900 -0.110 0.000 1.331 183 G CA -0.500 44.611 45.100 0.017 0.000 0.890 183 G HN 1.447 nan 8.290 nan 0.000 0.572 184 V N -3.148 116.583 119.914 -0.307 0.000 3.103 184 V HA 0.886 5.005 4.120 -0.002 0.000 0.318 184 V C -2.255 173.328 176.094 -0.853 0.000 1.114 184 V CA -1.904 59.944 62.300 -0.753 0.000 1.020 184 V CB 1.548 32.932 31.823 -0.732 0.000 1.085 184 V HN 0.809 nan 8.190 nan 0.000 0.446 185 P HA 0.117 nan 4.420 nan 0.000 0.267 185 P C 0.658 177.779 177.300 -0.299 0.000 1.200 185 P CA 0.140 62.809 63.100 -0.717 0.000 0.772 185 P CB 0.484 31.757 31.700 -0.713 0.000 0.855 186 E N 1.005 121.113 120.200 -0.153 0.000 2.051 186 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 186 E C 0.305 176.918 176.600 0.021 0.000 0.991 186 E CA 1.426 57.792 56.400 -0.056 0.000 0.799 186 E CB -0.550 29.123 29.700 -0.046 0.000 0.748 186 E HN 0.287 nan 8.360 nan 0.000 0.449 187 S N 1.233 116.960 115.700 0.046 0.000 2.521 187 S HA 0.364 4.833 4.470 -0.002 0.000 0.295 187 S C -2.232 172.462 174.600 0.157 0.000 1.098 187 S CA -1.659 56.585 58.200 0.072 0.000 0.999 187 S CB 2.017 65.230 63.200 0.021 0.000 1.034 187 S HN -0.077 nan 8.310 nan 0.000 0.483 188 P HA 0.073 nan 4.420 nan 0.000 0.234 188 P C 1.276 178.655 177.300 0.132 0.000 1.167 188 P CA 0.578 63.738 63.100 0.101 0.000 0.763 188 P CB -0.085 31.454 31.700 -0.268 0.000 0.835 189 A N 2.200 125.048 122.820 0.047 0.000 1.870 189 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 189 A C 2.559 180.133 177.584 -0.017 0.000 1.224 189 A CA 3.381 55.404 52.037 -0.024 0.000 0.650 189 A CB -1.716 17.252 19.000 -0.055 0.000 0.836 189 A HN 0.435 nan 8.150 nan 0.000 0.454 190 S N -1.635 114.070 115.700 0.009 0.000 2.383 190 S HA -0.147 4.322 4.470 -0.002 0.000 0.227 190 S C 1.830 176.717 174.600 0.479 0.000 1.026 190 S CA 1.487 59.662 58.200 -0.043 0.000 0.981 190 S CB -0.723 62.401 63.200 -0.126 0.000 0.818 190 S HN 0.536 nan 8.310 nan 0.000 0.472 191 F N 2.398 122.554 119.950 0.342 0.000 2.134 191 F HA 0.092 4.618 4.527 -0.001 0.000 0.299 191 F C 1.939 177.927 175.800 0.313 0.000 1.097 191 F CA 1.026 59.191 58.000 0.274 0.000 1.264 191 F CB -0.415 38.743 39.000 0.264 0.000 1.001 191 F HN 0.147 nan 8.300 nan 0.000 0.479 192 L N -0.172 121.180 121.223 0.215 0.000 2.027 192 L HA -0.251 4.087 4.340 -0.002 0.000 0.206 192 L C 2.105 178.979 176.870 0.006 0.000 1.074 192 L CA 1.770 56.635 54.840 0.041 0.000 0.745 192 L CB -0.887 41.121 42.059 -0.085 0.000 0.898 192 L HN 0.113 nan 8.230 nan 0.000 0.433 193 N N -0.394 118.295 118.700 -0.018 0.000 2.149 193 N HA -0.244 4.495 4.740 -0.002 0.000 0.188 193 N C 1.585 177.215 175.510 0.200 0.000 1.019 193 N CA 1.230 54.294 53.050 0.023 0.000 0.857 193 N CB -0.250 38.308 38.487 0.119 0.000 0.997 193 N HN 0.201 nan 8.380 nan 0.000 0.426 194 F N 1.051 121.103 119.950 0.170 0.000 2.102 194 F HA -0.103 4.423 4.527 -0.002 0.000 0.298 194 F C 1.961 177.687 175.800 -0.123 0.000 1.105 194 F CA 0.850 58.816 58.000 -0.056 0.000 1.239 194 F CB -0.640 38.456 39.000 0.160 0.000 0.991 194 F HN 0.035 nan 8.300 nan 0.000 0.474 195 L N -0.154 120.983 121.223 -0.144 0.000 2.012 195 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 195 L C 2.146 178.858 176.870 -0.263 0.000 1.073 195 L CA 1.972 56.651 54.840 -0.268 0.000 0.748 195 L CB -1.403 40.475 42.059 -0.302 0.000 0.891 195 L HN 0.126 nan 8.230 nan 0.000 0.431 196 F N 0.086 119.846 119.950 -0.317 0.000 2.202 196 F HA -0.189 4.337 4.527 -0.002 0.000 0.301 196 F C 2.375 178.003 175.800 -0.287 0.000 1.082 196 F CA 1.422 59.266 58.000 -0.261 0.000 1.313 196 F CB -0.669 38.207 39.000 -0.208 0.000 1.024 196 F HN 0.086 nan 8.300 nan 0.000 0.495 197 K N 0.037 120.328 120.400 -0.181 0.000 2.148 197 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 197 K C 2.120 178.360 176.600 -0.601 0.000 1.050 197 K CA 0.695 56.813 56.287 -0.281 0.000 0.942 197 K CB -0.689 31.619 32.500 -0.321 0.000 0.724 197 K HN 0.079 nan 8.250 nan 0.000 0.446 198 V N 0.595 119.967 119.914 -0.903 0.000 2.358 198 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 198 V C 2.167 177.916 176.094 -0.576 0.000 1.047 198 V CA 1.572 63.188 62.300 -1.141 0.000 1.035 198 V CB -0.341 30.960 31.823 -0.870 0.000 0.658 198 V HN 0.259 nan 8.190 nan 0.000 0.452 199 R N 0.004 120.251 120.500 -0.421 0.000 2.083 199 R HA -0.208 4.131 4.340 -0.002 0.000 0.237 199 R C 2.323 178.492 176.300 -0.218 0.000 1.137 199 R CA 1.909 57.822 56.100 -0.311 0.000 0.951 199 R CB -0.358 29.710 30.300 -0.387 0.000 0.851 199 R HN 0.596 nan 8.270 nan 0.000 0.434 200 E N 0.298 120.385 120.200 -0.189 0.000 2.160 200 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 200 E C 2.015 178.589 176.600 -0.043 0.000 0.991 200 E CA 1.616 57.965 56.400 -0.084 0.000 0.810 200 E CB -0.017 29.665 29.700 -0.030 0.000 0.742 200 E HN 0.365 nan 8.360 nan 0.000 0.466 201 S N -0.934 114.726 115.700 -0.067 0.000 2.447 201 S HA -0.027 4.442 4.470 -0.002 0.000 0.233 201 S C 1.775 176.396 174.600 0.036 0.000 1.006 201 S CA 0.810 59.039 58.200 0.049 0.000 0.957 201 S CB 0.097 63.409 63.200 0.187 0.000 0.773 201 S HN 0.425 nan 8.310 nan 0.000 0.507 202 G N 0.260 109.054 108.800 -0.009 0.000 2.195 202 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.246 202 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.246 202 G C 0.975 175.927 174.900 0.086 0.000 0.984 202 G CA 0.425 45.557 45.100 0.053 0.000 0.633 202 G HN 0.601 nan 8.290 nan 0.000 0.525 203 S N 0.010 115.704 115.700 -0.010 0.000 2.440 203 S HA 0.048 4.517 4.470 -0.002 0.000 0.238 203 S C 2.037 176.628 174.600 -0.016 0.000 1.010 203 S CA 1.312 59.493 58.200 -0.032 0.000 0.972 203 S CB -0.146 63.049 63.200 -0.008 0.000 0.774 203 S HN 0.552 nan 8.310 nan 0.000 0.501 204 L N 0.633 121.826 121.223 -0.050 0.000 2.585 204 L HA 0.194 4.533 4.340 -0.002 0.000 0.226 204 L C 0.432 177.242 176.870 -0.100 0.000 1.113 204 L CA -0.077 54.707 54.840 -0.093 0.000 0.876 204 L CB -0.167 41.815 42.059 -0.128 0.000 1.072 204 L HN 0.069 nan 8.230 nan 0.000 0.468 205 S N 1.587 117.266 115.700 -0.034 0.000 2.580 205 S HA 0.123 4.592 4.470 -0.002 0.000 0.274 205 S C -1.209 173.345 174.600 -0.075 0.000 1.329 205 S CA -0.936 57.230 58.200 -0.057 0.000 1.036 205 S CB 0.929 64.106 63.200 -0.037 0.000 0.919 205 S HN 0.068 nan 8.310 nan 0.000 0.515 206 P HA -0.179 nan 4.420 nan 0.000 0.223 206 P C 1.037 178.248 177.300 -0.147 0.000 1.144 206 P CA 0.967 63.995 63.100 -0.120 0.000 0.783 206 P CB 0.079 31.712 31.700 -0.112 0.000 0.771 207 E N -0.859 119.205 120.200 -0.227 0.000 2.478 207 E HA -0.121 4.228 4.350 -0.002 0.000 0.198 207 E C 0.346 176.691 176.600 -0.425 0.000 1.046 207 E CA 0.759 56.960 56.400 -0.331 0.000 0.870 207 E CB -0.609 28.845 29.700 -0.410 0.000 0.818 207 E HN 0.404 nan 8.360 nan 0.000 0.527 208 H N -0.064 118.961 119.070 -0.076 0.000 2.737 208 H HA 0.527 5.082 4.556 -0.002 0.000 0.358 208 H C 0.476 175.750 175.328 -0.091 0.000 1.187 208 H CA -0.314 55.686 56.048 -0.079 0.000 1.221 208 H CB 1.234 30.957 29.762 -0.065 0.000 1.799 208 H HN 0.108 nan 8.280 nan 0.000 0.568 209 G N 0.845 109.676 108.800 0.051 0.000 2.684 209 G HA2 0.167 4.126 3.960 -0.002 0.000 0.255 209 G HA3 0.167 4.126 3.960 -0.002 0.000 0.255 209 G C -2.260 172.618 174.900 -0.035 0.000 1.219 209 G CA -0.879 44.205 45.100 -0.027 0.000 0.901 209 G HN 0.361 nan 8.290 nan 0.000 0.548 210 P HA 0.107 nan 4.420 nan 0.000 0.271 210 P C 0.253 177.522 177.300 -0.051 0.000 1.216 210 P CA -0.177 62.871 63.100 -0.086 0.000 0.776 210 P CB 1.351 32.993 31.700 -0.096 0.000 0.881 211 V N 4.564 124.461 119.914 -0.028 0.000 2.763 211 V HA -0.002 4.117 4.120 -0.002 0.000 0.306 211 V C -0.053 176.066 176.094 0.042 0.000 1.059 211 V CA 0.097 62.412 62.300 0.025 0.000 1.138 211 V CB 0.809 32.681 31.823 0.081 0.000 0.940 211 V HN 0.237 nan 8.190 nan 0.000 0.489 212 V N 7.255 127.177 119.914 0.014 0.000 2.407 212 V HA 0.427 4.546 4.120 -0.002 0.000 0.278 212 V C -0.031 176.094 176.094 0.052 0.000 1.037 212 V CA -0.276 62.018 62.300 -0.009 0.000 0.900 212 V CB 1.385 33.123 31.823 -0.142 0.000 0.983 212 V HN 0.691 nan 8.190 nan 0.000 0.459 213 V N 5.298 125.247 119.914 0.058 0.000 2.680 213 V HA 0.736 4.855 4.120 -0.002 0.000 0.309 213 V C -0.619 175.516 176.094 0.068 0.000 1.052 213 V CA -0.581 61.717 62.300 -0.003 0.000 0.908 213 V CB 1.890 33.703 31.823 -0.016 0.000 1.001 213 V HN 1.204 nan 8.190 nan 0.000 0.431 214 H N 1.706 120.754 119.070 -0.036 0.000 3.068 214 H HA 0.763 5.318 4.556 -0.002 0.000 0.342 214 H C -0.434 174.861 175.328 -0.054 0.000 1.284 214 H CA -0.310 55.719 56.048 -0.031 0.000 1.181 214 H CB 1.047 30.802 29.762 -0.011 0.000 1.898 214 H HN 0.742 nan 8.280 nan 0.000 0.540 215 C N 0.257 119.619 119.300 0.103 0.000 3.612 215 C HA 0.648 5.107 4.460 -0.002 0.000 0.105 215 C C 1.881 176.986 174.990 0.191 0.000 2.515 215 C CA 0.344 59.380 59.018 0.031 0.000 1.830 215 C CB 0.858 28.518 27.740 -0.133 0.000 3.181 215 C HN 0.805 nan 8.230 nan 0.000 0.407 216 S N 0.129 115.893 115.700 0.108 0.000 2.398 216 S HA 0.279 4.748 4.470 -0.002 0.000 0.220 216 S C 1.817 176.572 174.600 0.258 0.000 1.046 216 S CA 1.153 59.460 58.200 0.179 0.000 0.953 216 S CB -0.546 62.778 63.200 0.206 0.000 0.856 216 S HN 0.950 nan 8.310 nan 0.000 0.506 217 A N -0.249 122.712 122.820 0.235 0.000 2.169 217 A HA 0.529 4.848 4.320 -0.002 0.000 0.210 217 A C 1.473 179.126 177.584 0.116 0.000 1.168 217 A CA 0.839 53.027 52.037 0.250 0.000 0.813 217 A CB -0.690 18.357 19.000 0.078 0.000 0.861 217 A HN 1.329 nan 8.150 nan 0.000 0.481 218 G N 0.064 108.907 108.800 0.072 0.000 2.225 218 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.264 218 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.264 218 G C 0.561 175.474 174.900 0.021 0.000 1.060 218 G CA 0.782 45.911 45.100 0.049 0.000 0.833 218 G HN 1.404 nan 8.290 nan 0.000 0.498 219 I N -5.432 115.140 120.570 0.004 0.000 5.010 219 I HA 0.408 4.577 4.170 -0.002 0.000 0.329 219 I C 1.659 177.781 176.117 0.007 0.000 1.229 219 I CA 0.792 62.099 61.300 0.010 0.000 1.399 219 I CB -0.278 37.730 38.000 0.014 0.000 1.459 219 I HN 0.106 nan 8.210 nan 0.000 0.500 220 G N 2.010 110.789 108.800 -0.035 0.000 2.655 220 G HA2 0.057 4.016 3.960 -0.002 0.000 0.217 220 G HA3 0.057 4.016 3.960 -0.002 0.000 0.217 220 G C 1.551 176.383 174.900 -0.113 0.000 1.279 220 G CA 0.427 45.495 45.100 -0.053 0.000 0.870 220 G HN 0.171 nan 8.290 nan 0.000 0.560 221 R N 0.501 120.826 120.500 -0.291 0.000 2.081 221 R HA -0.021 4.318 4.340 -0.002 0.000 0.235 221 R C 2.939 179.128 176.300 -0.184 0.000 1.131 221 R CA 1.498 57.284 56.100 -0.524 0.000 0.960 221 R CB -0.470 29.240 30.300 -0.982 0.000 0.856 221 R HN 0.280 nan 8.270 nan 0.000 0.436 222 S N 0.212 115.845 115.700 -0.112 0.000 2.382 222 S HA -0.100 4.369 4.470 -0.002 0.000 0.228 222 S C 2.022 176.664 174.600 0.071 0.000 1.027 222 S CA 1.252 59.450 58.200 -0.003 0.000 0.991 222 S CB -0.375 62.814 63.200 -0.018 0.000 0.823 222 S HN 0.629 nan 8.310 nan 0.000 0.469 223 G N 1.370 110.194 108.800 0.039 0.000 2.421 223 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 223 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 223 G C 1.472 176.433 174.900 0.102 0.000 1.171 223 G CA 1.469 46.605 45.100 0.060 0.000 0.775 223 G HN 0.468 nan 8.290 nan 0.000 0.543 224 T N 0.675 115.316 114.554 0.145 0.000 2.720 224 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 224 T C 1.905 176.829 174.700 0.372 0.000 1.037 224 T CA 1.284 63.527 62.100 0.239 0.000 1.144 224 T CB -0.285 68.730 68.868 0.245 0.000 0.864 224 T HN 0.243 nan 8.240 nan 0.000 0.444 225 F N 1.187 121.313 119.950 0.294 0.000 2.075 225 F HA -0.152 4.373 4.527 -0.002 0.000 0.297 225 F C 2.481 178.267 175.800 -0.024 0.000 1.113 225 F CA 0.967 59.120 58.000 0.256 0.000 1.218 225 F CB -0.629 38.461 39.000 0.150 0.000 0.984 225 F HN 0.171 nan 8.300 nan 0.000 0.472 226 C N -0.101 119.136 119.300 -0.104 0.000 2.457 226 C HA -0.066 4.393 4.460 -0.002 0.000 0.278 226 C C 2.624 177.416 174.990 -0.329 0.000 1.309 226 C CA 0.576 59.254 59.018 -0.567 0.000 1.735 226 C CB -1.374 25.852 27.740 -0.856 0.000 1.992 226 C HN 0.620 nan 8.230 nan 0.000 0.493 227 L N 2.159 123.306 121.223 -0.125 0.000 2.017 227 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 227 L C 2.563 179.402 176.870 -0.052 0.000 1.073 227 L CA 2.429 57.242 54.840 -0.044 0.000 0.745 227 L CB -0.982 41.096 42.059 0.031 0.000 0.894 227 L HN 0.259 nan 8.230 nan 0.000 0.432 228 A N -0.845 121.950 122.820 -0.042 0.000 1.898 228 A HA -0.254 4.065 4.320 -0.002 0.000 0.216 228 A C 2.092 179.604 177.584 -0.120 0.000 1.181 228 A CA 1.750 53.757 52.037 -0.050 0.000 0.620 228 A CB -1.025 17.997 19.000 0.037 0.000 0.819 228 A HN 0.581 nan 8.150 nan 0.000 0.442 229 D N -0.947 119.315 120.400 -0.230 0.000 2.097 229 D HA -0.122 4.517 4.640 -0.002 0.000 0.195 229 D C 1.939 178.181 176.300 -0.097 0.000 0.989 229 D CA 2.095 55.951 54.000 -0.239 0.000 0.827 229 D CB -0.259 40.340 40.800 -0.334 0.000 0.966 229 D HN 0.331 nan 8.370 nan 0.000 0.456 230 T N -0.889 113.651 114.554 -0.024 0.000 2.708 230 T HA -0.159 4.190 4.350 -0.002 0.000 0.266 230 T C 2.232 176.924 174.700 -0.013 0.000 1.037 230 T CA 1.297 63.415 62.100 0.030 0.000 1.146 230 T CB -0.716 68.201 68.868 0.080 0.000 0.865 230 T HN 0.290 nan 8.240 nan 0.000 0.435 231 C N 0.954 120.236 119.300 -0.030 0.000 2.413 231 C HA 0.002 4.461 4.460 -0.002 0.000 0.276 231 C C 2.719 177.687 174.990 -0.037 0.000 1.248 231 C CA 0.467 59.465 59.018 -0.034 0.000 1.742 231 C CB -1.407 26.301 27.740 -0.053 0.000 2.017 231 C HN 0.516 nan 8.230 nan 0.000 0.481 232 L N -0.286 120.907 121.223 -0.049 0.000 2.017 232 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 232 L C 2.537 179.377 176.870 -0.050 0.000 1.073 232 L CA 1.104 55.919 54.840 -0.043 0.000 0.745 232 L CB -0.674 41.350 42.059 -0.058 0.000 0.894 232 L HN 0.288 nan 8.230 nan 0.000 0.432 233 L N -0.328 120.853 121.223 -0.069 0.000 2.079 233 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 233 L C 2.322 179.167 176.870 -0.042 0.000 1.081 233 L CA 1.709 56.508 54.840 -0.068 0.000 0.752 233 L CB -0.399 41.616 42.059 -0.073 0.000 0.896 233 L HN 0.130 nan 8.230 nan 0.000 0.433 234 L N -1.910 119.296 121.223 -0.028 0.000 2.056 234 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 234 L C 2.466 179.328 176.870 -0.014 0.000 1.078 234 L CA 1.339 56.170 54.840 -0.016 0.000 0.749 234 L CB -0.462 41.593 42.059 -0.007 0.000 0.901 234 L HN 0.265 nan 8.230 nan 0.000 0.433 235 M N -0.612 118.980 119.600 -0.013 0.000 2.346 235 M HA -0.213 4.266 4.480 -0.002 0.000 0.263 235 M C 1.349 177.645 176.300 -0.006 0.000 1.064 235 M CA 1.329 56.626 55.300 -0.006 0.000 1.083 235 M CB -0.381 32.217 32.600 -0.003 0.000 1.399 235 M HN 0.156 nan 8.290 nan 0.000 0.435 236 D N 0.066 120.457 120.400 -0.014 0.000 2.213 236 D HA -0.041 4.598 4.640 -0.002 0.000 0.205 236 D C 1.927 178.217 176.300 -0.017 0.000 0.961 236 D CA 0.964 54.955 54.000 -0.015 0.000 0.853 236 D CB 0.218 41.001 40.800 -0.028 0.000 0.967 236 D HN 0.206 nan 8.370 nan 0.000 0.496 237 K N -0.238 120.151 120.400 -0.019 0.000 2.078 237 K HA 0.123 4.442 4.320 -0.002 0.000 0.203 237 K C 0.438 177.031 176.600 -0.011 0.000 1.043 237 K CA 0.165 56.441 56.287 -0.018 0.000 0.960 237 K CB 0.375 32.863 32.500 -0.021 0.000 0.761 237 K HN -0.045 nan 8.250 nan 0.000 0.448 238 R N 1.341 121.837 120.500 -0.007 0.000 2.698 238 R HA -0.028 4.311 4.340 -0.002 0.000 0.266 238 R C 1.002 177.301 176.300 -0.002 0.000 1.026 238 R CA 0.275 56.373 56.100 -0.003 0.000 1.102 238 R CB 0.340 30.640 30.300 0.000 0.000 0.978 238 R HN 0.122 nan 8.270 nan 0.000 0.436 239 K N 0.755 121.154 120.400 -0.000 0.000 2.283 239 K HA -0.128 4.191 4.320 -0.002 0.000 0.202 239 K C 0.127 176.728 176.600 0.002 0.000 1.048 239 K CA 1.049 57.336 56.287 0.000 0.000 0.948 239 K CB 0.079 32.580 32.500 0.001 0.000 0.742 239 K HN 0.447 nan 8.250 nan 0.000 0.458 240 D N 0.011 120.413 120.400 0.004 0.000 2.404 240 D HA 0.100 4.739 4.640 -0.002 0.000 0.267 240 D C -1.841 174.463 176.300 0.007 0.000 1.194 240 D CA -2.352 51.652 54.000 0.007 0.000 0.910 240 D CB 1.264 42.069 40.800 0.008 0.000 1.090 240 D HN -0.169 nan 8.370 nan 0.000 0.511 241 P HA -0.197 nan 4.420 nan 0.000 0.218 241 P C 1.059 178.365 177.300 0.010 0.000 1.146 241 P CA 0.859 63.963 63.100 0.006 0.000 0.813 241 P CB 0.128 31.832 31.700 0.007 0.000 0.778 242 S N -0.387 115.321 115.700 0.014 0.000 2.555 242 S HA -0.038 4.431 4.470 -0.002 0.000 0.230 242 S C 1.895 176.508 174.600 0.021 0.000 0.978 242 S CA 0.829 59.041 58.200 0.020 0.000 0.934 242 S CB -1.229 61.985 63.200 0.023 0.000 0.766 242 S HN 0.317 nan 8.310 nan 0.000 0.533 243 S N 0.522 116.231 115.700 0.016 0.000 2.562 243 S HA 0.186 4.655 4.470 -0.002 0.000 0.221 243 S C 0.480 175.090 174.600 0.016 0.000 0.975 243 S CA -0.290 57.921 58.200 0.017 0.000 0.918 243 S CB -0.544 62.665 63.200 0.015 0.000 0.772 243 S HN 0.285 nan 8.310 nan 0.000 0.531 244 V N 3.462 123.382 119.914 0.010 0.000 2.421 244 V HA 0.189 4.308 4.120 -0.002 0.000 0.271 244 V C -0.014 176.079 176.094 -0.001 0.000 1.031 244 V CA -0.120 62.181 62.300 0.003 0.000 1.032 244 V CB 0.041 31.860 31.823 -0.008 0.000 1.009 244 V HN 0.416 nan 8.190 nan 0.000 0.477 245 D N 4.199 124.604 120.400 0.008 0.000 2.396 245 D HA 0.197 4.836 4.640 -0.002 0.000 0.225 245 D C 0.940 177.237 176.300 -0.005 0.000 1.121 245 D CA -0.350 53.657 54.000 0.012 0.000 0.853 245 D CB 0.971 41.793 40.800 0.037 0.000 1.043 245 D HN 0.464 nan 8.370 nan 0.000 0.500 246 I N 3.656 124.183 120.570 -0.071 0.000 2.264 246 I HA -0.268 3.901 4.170 -0.002 0.000 0.248 246 I C 1.560 177.678 176.117 0.001 0.000 1.111 246 I CA 1.242 62.478 61.300 -0.108 0.000 1.382 246 I CB 0.214 37.994 38.000 -0.367 0.000 1.060 246 I HN 0.369 nan 8.210 nan 0.000 0.418 247 K N 0.935 121.373 120.400 0.063 0.000 2.097 247 K HA -0.210 4.109 4.320 -0.002 0.000 0.205 247 K C 2.076 178.735 176.600 0.099 0.000 1.050 247 K CA 1.861 58.227 56.287 0.132 0.000 0.938 247 K CB -0.132 32.468 32.500 0.166 0.000 0.718 247 K HN 0.487 nan 8.250 nan 0.000 0.442 248 K N 0.581 121.025 120.400 0.074 0.000 2.167 248 K HA -0.020 4.299 4.320 -0.002 0.000 0.203 248 K C 1.819 178.465 176.600 0.077 0.000 1.052 248 K CA 0.939 57.267 56.287 0.069 0.000 0.956 248 K CB -0.081 32.453 32.500 0.056 0.000 0.735 248 K HN -0.153 nan 8.250 nan 0.000 0.451 249 V N 1.789 121.743 119.914 0.066 0.000 2.358 249 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 249 V C 2.340 178.494 176.094 0.101 0.000 1.047 249 V CA 1.465 63.810 62.300 0.075 0.000 1.035 249 V CB -0.573 31.276 31.823 0.044 0.000 0.658 249 V HN 0.336 nan 8.190 nan 0.000 0.452 250 L N -0.181 121.101 121.223 0.099 0.000 2.042 250 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 250 L C 2.170 179.124 176.870 0.140 0.000 1.076 250 L CA 1.881 56.795 54.840 0.124 0.000 0.749 250 L CB -0.597 41.548 42.059 0.144 0.000 0.893 250 L HN 0.205 nan 8.230 nan 0.000 0.432 251 L N -0.653 120.643 121.223 0.122 0.000 2.141 251 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 251 L C 2.549 179.501 176.870 0.136 0.000 1.094 251 L CA 1.258 56.166 54.840 0.112 0.000 0.763 251 L CB -0.461 41.645 42.059 0.079 0.000 0.908 251 L HN 0.351 nan 8.230 nan 0.000 0.437 252 E N 0.435 120.727 120.200 0.153 0.000 2.072 252 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 252 E C 2.214 179.014 176.600 0.334 0.000 0.985 252 E CA 1.494 58.017 56.400 0.205 0.000 0.801 252 E CB -0.090 29.730 29.700 0.200 0.000 0.750 252 E HN 0.332 nan 8.360 nan 0.000 0.452 253 M N -0.275 119.510 119.600 0.309 0.000 2.175 253 M HA -0.054 4.425 4.480 -0.002 0.000 0.264 253 M C 2.144 178.688 176.300 0.408 0.000 1.063 253 M CA 1.246 56.779 55.300 0.389 0.000 1.119 253 M CB -0.199 32.535 32.600 0.222 0.000 1.377 253 M HN 0.003 nan 8.290 nan 0.000 0.415 254 R N 0.553 121.223 120.500 0.284 0.000 2.328 254 R HA -0.075 4.264 4.340 -0.002 0.000 0.207 254 R C 1.647 178.168 176.300 0.369 0.000 1.056 254 R CA 0.705 56.980 56.100 0.291 0.000 1.016 254 R CB -0.181 30.244 30.300 0.209 0.000 0.872 254 R HN 0.450 nan 8.270 nan 0.000 0.471 255 K N -0.609 119.936 120.400 0.240 0.000 2.366 255 K HA -0.042 4.277 4.320 -0.002 0.000 0.198 255 K C 0.951 177.571 176.600 0.033 0.000 1.044 255 K CA 0.950 57.286 56.287 0.082 0.000 0.973 255 K CB 0.197 32.505 32.500 -0.319 0.000 0.767 255 K HN 0.123 nan 8.250 nan 0.000 0.475 256 F N -0.102 120.121 119.950 0.455 0.000 2.678 256 F HA 0.237 4.763 4.527 -0.002 0.000 0.291 256 F C 0.685 176.630 175.800 0.242 0.000 1.123 256 F CA -0.276 57.927 58.000 0.338 0.000 1.395 256 F CB 0.629 39.742 39.000 0.188 0.000 1.121 256 F HN -0.235 nan 8.300 nan 0.000 0.592 257 R N 1.030 121.736 120.500 0.345 0.000 2.536 257 R HA 0.394 4.732 4.340 -0.002 0.000 0.269 257 R C -0.870 175.402 176.300 -0.047 0.000 1.113 257 R CA -0.701 55.346 56.100 -0.088 0.000 0.948 257 R CB 1.469 31.761 30.300 -0.013 0.000 1.237 257 R HN 0.112 nan 8.270 nan 0.000 0.441 258 M N 1.749 121.131 119.600 -0.363 0.000 2.240 258 M HA 0.385 4.864 4.480 -0.002 0.000 0.333 258 M C 1.012 177.327 176.300 0.025 0.000 1.110 258 M CA 1.141 56.420 55.300 -0.034 0.000 1.173 258 M CB 0.663 33.218 32.600 -0.075 0.000 1.458 258 M HN 0.778 nan 8.290 nan 0.000 0.458 259 G N 1.952 110.804 108.800 0.088 0.000 2.233 259 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.270 259 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.270 259 G C -0.071 174.893 174.900 0.107 0.000 1.011 259 G CA 0.254 45.408 45.100 0.091 0.000 0.762 259 G HN 0.777 nan 8.290 nan 0.000 0.511 260 L N 0.489 121.781 121.223 0.115 0.000 2.513 260 L HA 0.280 4.618 4.340 -0.002 0.000 0.272 260 L C 0.934 177.905 176.870 0.167 0.000 1.187 260 L CA -0.297 54.614 54.840 0.117 0.000 0.895 260 L CB 0.173 42.305 42.059 0.121 0.000 1.147 260 L HN 0.265 nan 8.230 nan 0.000 0.483 261 I N 3.235 123.895 120.570 0.151 0.000 7.320 261 I HA -0.195 3.974 4.170 -0.002 0.000 0.126 261 I C 0.824 177.089 176.117 0.246 0.000 1.838 261 I CA 0.258 61.673 61.300 0.191 0.000 2.037 261 I CB -0.802 37.365 38.000 0.278 0.000 3.632 261 I HN 0.863 nan 8.210 nan 0.000 0.169 262 Q N 2.212 122.082 119.800 0.115 0.000 2.432 262 Q HA 0.096 4.434 4.340 -0.002 0.000 0.205 262 Q C 1.062 177.066 176.000 0.006 0.000 0.945 262 Q CA 1.380 57.253 55.803 0.116 0.000 0.924 262 Q CB 0.808 29.566 28.738 0.032 0.000 1.016 262 Q HN 0.897 nan 8.270 nan 0.000 0.503 263 T N -5.994 108.375 114.554 -0.308 0.000 2.843 263 T HA 0.614 4.963 4.350 -0.002 0.000 0.302 263 T C 0.607 174.720 174.700 -0.979 0.000 1.232 263 T CA -0.244 61.502 62.100 -0.589 0.000 1.009 263 T CB 1.311 70.047 68.868 -0.219 0.000 1.254 263 T HN -0.127 nan 8.240 nan 0.000 0.504 264 A N 0.466 122.810 122.820 -0.793 0.000 2.015 264 A HA 0.015 4.334 4.320 -0.002 0.000 0.219 264 A C 1.784 179.212 177.584 -0.260 0.000 1.163 264 A CA 1.741 53.538 52.037 -0.399 0.000 0.646 264 A CB -1.050 17.945 19.000 -0.008 0.000 0.806 264 A HN 0.859 nan 8.150 nan 0.000 0.448 265 D N -0.266 119.994 120.400 -0.234 0.000 2.097 265 D HA -0.142 4.497 4.640 -0.002 0.000 0.195 265 D C 2.200 178.421 176.300 -0.132 0.000 0.989 265 D CA 1.391 55.274 54.000 -0.195 0.000 0.827 265 D CB -0.359 40.363 40.800 -0.129 0.000 0.966 265 D HN 0.586 nan 8.370 nan 0.000 0.456 266 Q N -0.360 119.384 119.800 -0.092 0.000 2.170 266 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 266 Q C 2.141 178.202 176.000 0.103 0.000 0.976 266 Q CA 0.489 56.321 55.803 0.049 0.000 0.858 266 Q CB -0.064 28.699 28.738 0.042 0.000 0.907 266 Q HN 0.203 nan 8.270 nan 0.000 0.433 267 L N 1.002 122.234 121.223 0.016 0.000 2.027 267 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 267 L C 2.403 179.351 176.870 0.129 0.000 1.074 267 L CA 1.807 56.758 54.840 0.186 0.000 0.745 267 L CB -0.434 41.814 42.059 0.314 0.000 0.898 267 L HN 0.034 nan 8.230 nan 0.000 0.433 268 R N -1.486 118.794 120.500 -0.366 0.000 2.081 268 R HA -0.243 4.096 4.340 -0.002 0.000 0.235 268 R C 2.368 178.589 176.300 -0.132 0.000 1.131 268 R CA 1.883 57.465 56.100 -0.862 0.000 0.960 268 R CB -0.632 28.784 30.300 -1.474 0.000 0.856 268 R HN 0.414 nan 8.270 nan 0.000 0.436 269 F N 1.274 121.119 119.950 -0.176 0.000 2.134 269 F HA -0.162 4.363 4.527 -0.002 0.000 0.299 269 F C 2.143 177.938 175.800 -0.008 0.000 1.097 269 F CA 1.854 59.792 58.000 -0.103 0.000 1.264 269 F CB -0.319 38.595 39.000 -0.142 0.000 1.001 269 F HN -0.015 nan 8.300 nan 0.000 0.479 270 S N -0.502 115.225 115.700 0.045 0.000 2.356 270 S HA -0.219 4.250 4.470 -0.002 0.000 0.223 270 S C 1.787 176.378 174.600 -0.015 0.000 1.032 270 S CA 1.465 59.670 58.200 0.008 0.000 1.005 270 S CB -0.798 62.489 63.200 0.146 0.000 0.867 270 S HN 0.461 nan 8.310 nan 0.000 0.449 271 Y N 1.283 121.578 120.300 -0.008 0.000 2.097 271 Y HA -0.151 4.398 4.550 -0.001 0.000 0.282 271 Y C 2.317 178.099 175.900 -0.196 0.000 1.152 271 Y CA 1.051 59.176 58.100 0.042 0.000 1.136 271 Y CB -0.783 37.895 38.460 0.364 0.000 0.975 271 Y HN 0.134 nan 8.280 nan 0.000 0.498 272 L N -0.211 120.927 121.223 -0.142 0.000 2.013 272 L HA -0.283 4.056 4.340 -0.002 0.000 0.212 272 L C 2.406 179.068 176.870 -0.346 0.000 1.073 272 L CA 2.156 56.765 54.840 -0.385 0.000 0.753 272 L CB -1.147 40.707 42.059 -0.341 0.000 0.890 272 L HN 0.227 nan 8.230 nan 0.000 0.432 273 A N -1.773 120.795 122.820 -0.421 0.000 1.898 273 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 273 A C 2.250 179.753 177.584 -0.136 0.000 1.181 273 A CA 1.723 53.578 52.037 -0.303 0.000 0.620 273 A CB -0.909 17.902 19.000 -0.314 0.000 0.819 273 A HN 0.266 nan 8.150 nan 0.000 0.442 274 V N 0.294 120.136 119.914 -0.120 0.000 2.295 274 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 274 V C 2.426 178.483 176.094 -0.061 0.000 1.049 274 V CA 2.060 64.316 62.300 -0.073 0.000 1.024 274 V CB -0.745 31.020 31.823 -0.095 0.000 0.648 274 V HN 0.564 nan 8.190 nan 0.000 0.447 275 I N -0.081 120.433 120.570 -0.093 0.000 2.163 275 I HA -0.256 3.913 4.170 -0.002 0.000 0.243 275 I C 2.642 178.719 176.117 -0.066 0.000 1.085 275 I CA 1.796 63.046 61.300 -0.083 0.000 1.347 275 I CB -0.287 37.621 38.000 -0.154 0.000 1.044 275 I HN 0.336 nan 8.210 nan 0.000 0.408 276 E N 1.145 121.288 120.200 -0.094 0.000 2.047 276 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 276 E C 2.172 178.771 176.600 -0.002 0.000 0.987 276 E CA 1.523 57.888 56.400 -0.058 0.000 0.799 276 E CB -0.538 29.107 29.700 -0.092 0.000 0.752 276 E HN 0.389 nan 8.360 nan 0.000 0.449 277 G N -0.039 108.761 108.800 -0.001 0.000 2.448 277 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 277 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 277 G C 1.604 176.592 174.900 0.145 0.000 1.127 277 G CA 0.912 46.055 45.100 0.072 0.000 0.766 277 G HN 0.412 nan 8.290 nan 0.000 0.552 278 A N 0.739 123.607 122.820 0.081 0.000 1.929 278 A HA 0.110 4.429 4.320 -0.002 0.000 0.216 278 A C 2.282 179.915 177.584 0.081 0.000 1.176 278 A CA 1.663 53.746 52.037 0.077 0.000 0.628 278 A CB -0.237 18.782 19.000 0.033 0.000 0.816 278 A HN 0.353 nan 8.150 nan 0.000 0.444 279 K N -1.551 118.889 120.400 0.066 0.000 2.057 279 K HA -0.095 4.223 4.320 -0.002 0.000 0.207 279 K C 1.757 178.400 176.600 0.071 0.000 1.049 279 K CA 1.556 57.873 56.287 0.050 0.000 0.931 279 K CB -0.284 32.234 32.500 0.031 0.000 0.714 279 K HN 0.501 nan 8.250 nan 0.000 0.440 280 F N 1.667 121.601 119.950 -0.028 0.000 2.053 280 F HA -0.079 4.447 4.527 -0.002 0.000 0.292 280 F C 2.105 177.913 175.800 0.012 0.000 1.125 280 F CA 0.893 58.870 58.000 -0.038 0.000 1.193 280 F CB -0.398 38.532 39.000 -0.118 0.000 0.996 280 F HN -0.132 nan 8.300 nan 0.000 0.470 281 I N -0.426 120.428 120.570 0.472 0.000 2.194 281 I HA -0.366 3.802 4.170 -0.002 0.000 0.246 281 I C 2.138 178.341 176.117 0.142 0.000 1.093 281 I CA 1.598 63.124 61.300 0.377 0.000 1.355 281 I CB -0.107 38.101 38.000 0.346 0.000 1.046 281 I HN 0.365 nan 8.210 nan 0.000 0.413 282 M N 0.553 120.203 119.600 0.084 0.000 2.226 282 M HA 0.034 4.513 4.480 -0.002 0.000 0.261 282 M C 1.277 177.564 176.300 -0.022 0.000 1.095 282 M CA 2.083 57.399 55.300 0.027 0.000 1.100 282 M CB -0.637 31.976 32.600 0.021 0.000 1.240 282 M HN 0.180 nan 8.290 nan 0.000 0.444 283 G N 0.357 109.127 108.800 -0.049 0.000 4.190 283 G HA2 0.537 4.496 3.960 -0.002 0.000 0.328 283 G HA3 0.537 4.496 3.960 -0.002 0.000 0.328 283 G C -1.035 173.763 174.900 -0.171 0.000 1.364 283 G CA 0.358 45.405 45.100 -0.088 0.000 1.259 283 G HN 0.746 nan 8.290 nan 0.000 0.525 284 D N 0.000 120.224 120.400 -0.294 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683