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 2whw_1_B DATA FIRST_RESID 14 DATA SEQUENCE VLDLGALGQD FAADPYPTYA RLRAEGPAHR VRTPEGNEVW LVVGYDRARA DATA SEQUENCE VLADPRFSKD WRNSTTPLTE AEAALNHNML ESDPPRHTRL RKLVAREFTM DATA SEQUENCE RRVELLRPRV QEIVDGLVDA MLAAPDGRAD LMESLAWPLP ITVISELLGV DATA SEQUENCE PEPDRAAFRV WTDAFVFPDD PAQAQTAMAE MSGYLSRLID SKRGQDGEDL DATA SEQUENCE LSALVRTSDE DGSRLTSEEL LGMAHILLVA GHETTVNLIA NGMYALLSHP DATA SEQUENCE DQLAALRADM TLLDGAVEEM LRYEGPVESA TYRFPVEPVD LDGTVIPAGD DATA SEQUENCE TVLVVLADAH RTPERFPDPH RFDIRRDTAG HLAFGHGIHF CIGAPLARLE DATA SEQUENCE ARIAVRALLE RCPDLALDVS PGELVWYPNP MIRGLKALPI RWR 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.031 176.094 -0.104 0.000 1.182 14 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 14 V CB 0.000 31.745 31.823 -0.130 0.000 1.184 15 L N 3.802 124.961 121.223 -0.107 0.000 2.513 15 L HA 0.428 4.757 4.340 -0.018 0.000 0.272 15 L C 0.171 176.957 176.870 -0.140 0.000 1.187 15 L CA 1.102 55.872 54.840 -0.117 0.000 0.895 15 L CB 0.546 42.532 42.059 -0.123 0.000 1.147 15 L HN 0.705 nan 8.230 nan 0.000 0.483 16 D N 4.573 124.889 120.400 -0.140 0.000 2.329 16 D HA 0.176 4.806 4.640 -0.018 0.000 0.232 16 D C 0.815 176.991 176.300 -0.207 0.000 1.088 16 D CA -0.174 53.740 54.000 -0.144 0.000 0.835 16 D CB 1.057 41.796 40.800 -0.102 0.000 1.078 16 D HN 0.650 nan 8.370 nan 0.000 0.495 17 L N 2.836 123.904 121.223 -0.259 0.000 2.270 17 L HA 0.126 4.455 4.340 -0.018 0.000 0.210 17 L C 2.438 179.136 176.870 -0.287 0.000 1.104 17 L CA 0.587 55.159 54.840 -0.446 0.000 0.804 17 L CB -0.083 41.650 42.059 -0.544 0.000 0.937 17 L HN 0.462 nan 8.230 nan 0.000 0.450 18 G N 0.387 109.105 108.800 -0.136 0.000 2.440 18 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.218 18 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.218 18 G C 1.678 176.543 174.900 -0.057 0.000 1.154 18 G CA 0.793 45.859 45.100 -0.057 0.000 0.767 18 G HN 0.445 nan 8.290 nan 0.000 0.552 19 A N -0.277 122.496 122.820 -0.079 0.000 2.216 19 A HA 0.225 4.534 4.320 -0.018 0.000 0.214 19 A C 2.042 179.587 177.584 -0.065 0.000 1.160 19 A CA 0.828 52.827 52.037 -0.063 0.000 0.725 19 A CB -0.141 18.820 19.000 -0.065 0.000 0.784 19 A HN 0.297 nan 8.150 nan 0.000 0.472 20 L N -1.791 119.377 121.223 -0.092 0.000 2.477 20 L HA 0.271 4.600 4.340 -0.018 0.000 0.220 20 L C 1.612 178.487 176.870 0.007 0.000 1.106 20 L CA 1.045 55.848 54.840 -0.062 0.000 0.851 20 L CB -1.510 40.473 42.059 -0.127 0.000 0.994 20 L HN 0.600 nan 8.230 nan 0.000 0.462 21 G N -0.045 108.766 108.800 0.019 0.000 2.598 21 G HA2 -0.433 3.516 3.960 -0.018 0.000 0.244 21 G HA3 -0.433 3.516 3.960 -0.018 0.000 0.244 21 G C 0.522 175.478 174.900 0.092 0.000 1.302 21 G CA 0.430 45.559 45.100 0.048 0.000 0.903 21 G HN 0.245 nan 8.290 nan 0.000 0.575 22 Q N 0.168 120.011 119.800 0.071 0.000 2.436 22 Q HA 0.066 4.395 4.340 -0.018 0.000 0.209 22 Q C 1.951 177.984 176.000 0.056 0.000 0.965 22 Q CA 2.211 58.057 55.803 0.072 0.000 0.910 22 Q CB -0.224 28.549 28.738 0.059 0.000 0.980 22 Q HN 0.628 nan 8.270 nan 0.000 0.491 23 D N -0.482 119.951 120.400 0.055 0.000 2.117 23 D HA -0.174 4.456 4.640 -0.018 0.000 0.197 23 D C 1.368 177.674 176.300 0.011 0.000 0.987 23 D CA 1.148 55.167 54.000 0.032 0.000 0.829 23 D CB -0.149 40.672 40.800 0.035 0.000 0.961 23 D HN 0.367 nan 8.370 nan 0.000 0.460 24 F N 2.079 121.966 119.950 -0.105 0.000 2.128 24 F HA -0.024 4.492 4.527 -0.019 0.000 0.295 24 F C 2.360 178.044 175.800 -0.194 0.000 1.100 24 F CA 1.295 59.192 58.000 -0.172 0.000 1.260 24 F CB -0.322 38.579 39.000 -0.165 0.000 1.009 24 F HN -0.119 nan 8.300 nan 0.000 0.476 25 A N 0.713 123.443 122.820 -0.150 0.000 1.917 25 A HA -0.163 4.146 4.320 -0.018 0.000 0.219 25 A C 2.409 179.795 177.584 -0.331 0.000 1.182 25 A CA 2.228 54.134 52.037 -0.218 0.000 0.633 25 A CB -1.634 17.382 19.000 0.027 0.000 0.819 25 A HN 0.560 nan 8.150 nan 0.000 0.448 26 A N -1.318 121.375 122.820 -0.211 0.000 1.872 26 A HA 0.061 4.371 4.320 -0.018 0.000 0.214 26 A C 1.091 178.427 177.584 -0.413 0.000 1.187 26 A CA 1.724 53.614 52.037 -0.246 0.000 0.614 26 A CB -0.112 18.895 19.000 0.012 0.000 0.826 26 A HN 0.428 nan 8.150 nan 0.000 0.442 27 D N -2.085 118.119 120.400 -0.327 0.000 2.517 27 D HA 0.274 4.903 4.640 -0.018 0.000 0.263 27 D C -2.274 173.800 176.300 -0.378 0.000 1.233 27 D CA -1.466 52.384 54.000 -0.251 0.000 0.849 27 D CB 1.240 41.988 40.800 -0.087 0.000 1.261 27 D HN 0.077 nan 8.370 nan 0.000 0.516 28 P HA -0.033 nan 4.420 nan 0.000 0.235 28 P C 1.083 177.904 177.300 -0.799 0.000 1.177 28 P CA 0.281 62.696 63.100 -1.142 0.000 0.785 28 P CB 0.237 30.871 31.700 -1.776 0.000 0.885 29 Y N 1.479 121.602 120.300 -0.295 0.000 2.081 29 Y HA -0.157 4.383 4.550 -0.018 0.000 0.280 29 Y C -0.106 175.783 175.900 -0.019 0.000 1.163 29 Y CA 1.957 60.024 58.100 -0.055 0.000 1.135 29 Y CB -2.784 35.676 38.460 0.001 0.000 0.970 29 Y HN 0.136 nan 8.280 nan 0.000 0.498 30 P HA -0.139 nan 4.420 nan 0.000 0.218 30 P C 1.446 178.766 177.300 0.034 0.000 1.148 30 P CA 2.225 65.363 63.100 0.063 0.000 0.822 30 P CB -0.140 31.570 31.700 0.018 0.000 0.784 31 T N -1.614 112.923 114.554 -0.028 0.000 2.674 31 T HA -0.185 4.155 4.350 -0.018 0.000 0.265 31 T C 1.606 176.307 174.700 0.001 0.000 1.039 31 T CA 1.467 63.540 62.100 -0.045 0.000 1.150 31 T CB -1.173 67.674 68.868 -0.034 0.000 0.864 31 T HN 0.206 nan 8.240 nan 0.000 0.427 32 Y N 1.107 121.455 120.300 0.081 0.000 2.242 32 Y HA -0.005 4.534 4.550 -0.018 0.000 0.291 32 Y C 2.837 178.764 175.900 0.046 0.000 1.137 32 Y CA 0.330 58.459 58.100 0.049 0.000 1.181 32 Y CB -0.289 38.200 38.460 0.048 0.000 0.989 32 Y HN 0.203 nan 8.280 nan 0.000 0.527 33 A N 0.339 123.301 122.820 0.236 0.000 1.930 33 A HA -0.168 4.141 4.320 -0.018 0.000 0.217 33 A C 2.264 179.911 177.584 0.104 0.000 1.175 33 A CA 1.130 53.274 52.037 0.177 0.000 0.627 33 A CB -0.535 18.582 19.000 0.195 0.000 0.815 33 A HN 0.289 nan 8.150 nan 0.000 0.443 34 R N 0.049 120.589 120.500 0.067 0.000 2.083 34 R HA -0.118 4.211 4.340 -0.018 0.000 0.237 34 R C 2.026 178.311 176.300 -0.025 0.000 1.137 34 R CA 1.766 57.879 56.100 0.023 0.000 0.951 34 R CB -0.670 29.631 30.300 0.002 0.000 0.851 34 R HN 0.575 nan 8.270 nan 0.000 0.434 35 L N 0.217 121.380 121.223 -0.100 0.000 2.013 35 L HA -0.218 4.111 4.340 -0.018 0.000 0.212 35 L C 2.961 179.765 176.870 -0.110 0.000 1.073 35 L CA 1.757 56.377 54.840 -0.367 0.000 0.753 35 L CB -0.599 41.117 42.059 -0.571 0.000 0.890 35 L HN 0.263 nan 8.230 nan 0.000 0.432 36 R N 0.336 120.865 120.500 0.049 0.000 2.120 36 R HA -0.159 4.170 4.340 -0.018 0.000 0.234 36 R C 2.308 178.687 176.300 0.131 0.000 1.123 36 R CA 1.270 57.455 56.100 0.142 0.000 0.975 36 R CB -0.191 30.187 30.300 0.130 0.000 0.866 36 R HN 0.369 nan 8.270 nan 0.000 0.446 37 A N 1.016 123.894 122.820 0.095 0.000 1.978 37 A HA -0.188 4.121 4.320 -0.018 0.000 0.220 37 A C 1.764 179.407 177.584 0.099 0.000 1.170 37 A CA 1.629 53.717 52.037 0.085 0.000 0.636 37 A CB -0.289 18.751 19.000 0.065 0.000 0.810 37 A HN 0.498 nan 8.150 nan 0.000 0.448 38 E N -1.480 118.797 120.200 0.128 0.000 2.285 38 E HA 0.335 4.674 4.350 -0.018 0.000 0.194 38 E C 0.884 177.613 176.600 0.215 0.000 0.997 38 E CA 0.350 56.855 56.400 0.176 0.000 0.845 38 E CB 0.095 29.926 29.700 0.219 0.000 0.782 38 E HN 0.644 nan 8.360 nan 0.000 0.491 39 G N -0.117 108.839 108.800 0.260 0.000 2.336 39 G HA2 -0.025 3.924 3.960 -0.018 0.000 0.300 39 G HA3 -0.025 3.924 3.960 -0.018 0.000 0.300 39 G C -2.624 172.387 174.900 0.186 0.000 1.375 39 G CA -0.754 44.440 45.100 0.157 0.000 0.885 39 G HN -0.250 nan 8.290 nan 0.000 0.599 40 P HA 0.287 nan 4.420 nan 0.000 0.221 40 P C 0.609 177.916 177.300 0.012 0.000 1.155 40 P CA 1.521 64.646 63.100 0.043 0.000 0.812 40 P CB 0.611 32.310 31.700 -0.003 0.000 0.801 41 A N 0.350 123.052 122.820 -0.196 0.000 2.359 41 A HA 0.657 4.966 4.320 -0.018 0.000 0.303 41 A C -0.912 176.504 177.584 -0.280 0.000 1.066 41 A CA -0.521 51.470 52.037 -0.077 0.000 0.730 41 A CB 0.916 19.905 19.000 -0.018 0.000 1.211 41 A HN 0.084 nan 8.150 nan 0.000 0.439 42 H N 1.165 120.437 119.070 0.337 0.000 2.771 42 H HA 0.366 4.911 4.556 -0.018 0.000 0.361 42 H C -0.621 174.681 175.328 -0.044 0.000 1.108 42 H CA -0.711 55.438 56.048 0.169 0.000 1.201 42 H CB 1.978 31.787 29.762 0.077 0.000 1.681 42 H HN 0.803 nan 8.280 nan 0.000 0.534 43 R N 2.199 122.490 120.500 -0.349 0.000 2.267 43 R HA 0.384 4.713 4.340 -0.018 0.000 0.319 43 R C -0.463 175.642 176.300 -0.324 0.000 1.067 43 R CA -0.347 55.324 56.100 -0.715 0.000 0.936 43 R CB 0.171 29.832 30.300 -1.064 0.000 1.006 43 R HN 0.473 nan 8.270 nan 0.000 0.452 44 V N 1.149 120.905 119.914 -0.263 0.000 3.167 44 V HA 0.680 4.789 4.120 -0.018 0.000 0.310 44 V C -1.218 174.790 176.094 -0.144 0.000 1.207 44 V CA -1.252 60.952 62.300 -0.160 0.000 1.059 44 V CB 2.023 33.788 31.823 -0.096 0.000 1.079 44 V HN 0.834 nan 8.190 nan 0.000 0.446 45 R N 1.221 121.651 120.500 -0.116 0.000 2.437 45 R HA 0.668 4.997 4.340 -0.018 0.000 0.310 45 R C -0.003 176.257 176.300 -0.067 0.000 0.955 45 R CA 0.236 56.286 56.100 -0.083 0.000 0.851 45 R CB 1.704 31.957 30.300 -0.078 0.000 1.161 45 R HN 1.165 nan 8.270 nan 0.000 0.446 46 T N 1.649 116.191 114.554 -0.020 0.000 2.868 46 T HA 0.240 4.579 4.350 -0.018 0.000 0.292 46 T C -1.778 172.931 174.700 0.015 0.000 1.028 46 T CA -1.569 60.540 62.100 0.015 0.000 1.059 46 T CB 1.118 70.029 68.868 0.071 0.000 0.991 46 T HN 0.403 nan 8.240 nan 0.000 0.531 47 P HA -0.080 nan 4.420 nan 0.000 0.219 47 P C 0.696 178.025 177.300 0.049 0.000 1.144 47 P CA 1.009 64.135 63.100 0.043 0.000 0.806 47 P CB -0.007 31.751 31.700 0.098 0.000 0.771 48 E N -2.249 117.988 120.200 0.062 0.000 2.474 48 E HA 0.290 4.629 4.350 -0.018 0.000 0.195 48 E C 1.412 178.042 176.600 0.049 0.000 1.039 48 E CA 0.570 57.008 56.400 0.062 0.000 0.881 48 E CB -0.477 29.272 29.700 0.081 0.000 0.970 48 E HN 0.138 nan 8.360 nan 0.000 0.486 49 G N 0.826 109.646 108.800 0.034 0.000 2.159 49 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.227 49 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.227 49 G C -0.207 174.707 174.900 0.024 0.000 0.986 49 G CA -0.238 44.874 45.100 0.020 0.000 0.651 49 G HN 0.326 nan 8.290 nan 0.000 0.523 50 N N 1.534 120.257 118.700 0.039 0.000 2.488 50 N HA 0.420 5.149 4.740 -0.018 0.000 0.274 50 N C -0.162 175.346 175.510 -0.004 0.000 1.111 50 N CA -0.309 52.766 53.050 0.042 0.000 0.974 50 N CB 0.636 39.178 38.487 0.091 0.000 1.089 50 N HN 0.246 nan 8.380 nan 0.000 0.465 51 E N 1.899 122.086 120.200 -0.022 0.000 2.223 51 E HA 0.213 4.552 4.350 -0.018 0.000 0.282 51 E C -0.239 176.307 176.600 -0.090 0.000 1.046 51 E CA -0.346 56.007 56.400 -0.078 0.000 0.857 51 E CB 1.044 30.691 29.700 -0.088 0.000 1.055 51 E HN 0.349 nan 8.360 nan 0.000 0.409 52 V N -0.445 119.387 119.914 -0.137 0.000 3.159 52 V HA 0.590 4.699 4.120 -0.018 0.000 0.308 52 V C -1.485 174.524 176.094 -0.140 0.000 1.190 52 V CA -1.289 60.954 62.300 -0.095 0.000 1.037 52 V CB 1.463 33.231 31.823 -0.092 0.000 1.060 52 V HN 0.543 nan 8.190 nan 0.000 0.437 53 W N 1.383 122.652 121.300 -0.051 0.000 2.469 53 W HA 0.801 5.449 4.660 -0.019 0.000 0.320 53 W C -0.354 176.149 176.519 -0.027 0.000 1.086 53 W CA -0.586 56.747 57.345 -0.020 0.000 1.211 53 W CB 1.384 30.835 29.460 -0.013 0.000 1.298 53 W HN 0.516 nan 8.180 nan 0.000 0.525 54 L N 3.773 125.144 121.223 0.246 0.000 2.295 54 L HA 0.530 4.859 4.340 -0.018 0.000 0.285 54 L C -0.283 176.689 176.870 0.171 0.000 1.035 54 L CA -1.218 53.714 54.840 0.154 0.000 0.806 54 L CB 0.923 43.075 42.059 0.156 0.000 1.214 54 L HN 0.044 nan 8.230 nan 0.000 0.426 55 V N 4.309 124.250 119.914 0.046 0.000 2.370 55 V HA 0.404 4.513 4.120 -0.018 0.000 0.279 55 V C 0.198 176.276 176.094 -0.028 0.000 1.029 55 V CA -0.520 61.779 62.300 -0.002 0.000 0.870 55 V CB 1.742 33.494 31.823 -0.119 0.000 0.984 55 V HN 0.570 nan 8.190 nan 0.000 0.451 56 V N 1.770 121.706 119.914 0.036 0.000 3.113 56 V HA 1.110 5.219 4.120 -0.018 0.000 0.316 56 V C 0.188 176.302 176.094 0.033 0.000 1.125 56 V CA -0.418 61.891 62.300 0.015 0.000 1.026 56 V CB 1.266 33.139 31.823 0.083 0.000 1.080 56 V HN 1.666 nan 8.190 nan 0.000 0.444 57 G N -0.059 108.769 108.800 0.046 0.000 3.019 57 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.686 57 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.686 57 G C -0.568 174.374 174.900 0.070 0.000 1.056 57 G CA 0.336 45.485 45.100 0.082 0.000 0.774 57 G HN 1.870 nan 8.290 nan 0.000 0.583 58 Y N 1.359 121.675 120.300 0.025 0.000 2.097 58 Y HA -0.188 4.352 4.550 -0.018 0.000 0.282 58 Y C 2.492 178.386 175.900 -0.010 0.000 1.152 58 Y CA 2.708 60.823 58.100 0.025 0.000 1.136 58 Y CB 0.080 38.574 38.460 0.057 0.000 0.975 58 Y HN 0.633 nan 8.280 nan 0.000 0.498 59 D N -0.362 120.120 120.400 0.136 0.000 2.117 59 D HA -0.164 4.465 4.640 -0.018 0.000 0.197 59 D C 2.236 178.489 176.300 -0.078 0.000 0.987 59 D CA 1.363 55.386 54.000 0.037 0.000 0.829 59 D CB -0.320 40.529 40.800 0.082 0.000 0.961 59 D HN 0.199 nan 8.370 nan 0.000 0.460 60 R N 1.085 121.552 120.500 -0.056 0.000 2.075 60 R HA 0.011 4.340 4.340 -0.018 0.000 0.232 60 R C 2.048 178.256 176.300 -0.153 0.000 1.126 60 R CA 1.518 57.568 56.100 -0.082 0.000 0.963 60 R CB -0.772 29.499 30.300 -0.048 0.000 0.858 60 R HN 0.078 nan 8.270 nan 0.000 0.435 61 A N 0.655 123.367 122.820 -0.180 0.000 1.873 61 A HA -0.253 4.056 4.320 -0.018 0.000 0.218 61 A C 2.254 179.689 177.584 -0.250 0.000 1.193 61 A CA 1.936 53.837 52.037 -0.227 0.000 0.629 61 A CB -0.706 18.151 19.000 -0.238 0.000 0.826 61 A HN 0.420 nan 8.150 nan 0.000 0.447 62 R N -0.573 119.713 120.500 -0.357 0.000 2.091 62 R HA -0.113 4.216 4.340 -0.018 0.000 0.238 62 R C 2.299 178.552 176.300 -0.078 0.000 1.136 62 R CA 1.553 57.469 56.100 -0.306 0.000 0.959 62 R CB -0.411 29.558 30.300 -0.553 0.000 0.856 62 R HN 0.468 nan 8.270 nan 0.000 0.437 63 A N 0.049 122.806 122.820 -0.105 0.000 1.898 63 A HA -0.077 4.233 4.320 -0.018 0.000 0.216 63 A C 2.250 179.790 177.584 -0.073 0.000 1.181 63 A CA 1.427 53.442 52.037 -0.037 0.000 0.620 63 A CB -0.492 18.483 19.000 -0.040 0.000 0.819 63 A HN 0.226 nan 8.150 nan 0.000 0.442 64 V N 0.182 119.980 119.914 -0.194 0.000 2.343 64 V HA -0.248 3.861 4.120 -0.018 0.000 0.247 64 V C 2.549 178.456 176.094 -0.311 0.000 1.051 64 V CA 1.832 63.889 62.300 -0.404 0.000 1.036 64 V CB -0.763 30.669 31.823 -0.652 0.000 0.654 64 V HN 0.571 nan 8.190 nan 0.000 0.451 65 L N 0.124 121.244 121.223 -0.172 0.000 2.081 65 L HA -0.230 4.099 4.340 -0.018 0.000 0.212 65 L C 2.373 179.221 176.870 -0.037 0.000 1.080 65 L CA 1.905 56.699 54.840 -0.077 0.000 0.754 65 L CB -0.536 41.544 42.059 0.035 0.000 0.893 65 L HN 0.400 nan 8.230 nan 0.000 0.433 66 A N -2.045 120.767 122.820 -0.013 0.000 2.267 66 A HA -0.019 4.290 4.320 -0.018 0.000 0.213 66 A C 0.614 178.193 177.584 -0.009 0.000 1.192 66 A CA -0.160 51.837 52.037 -0.067 0.000 0.851 66 A CB -0.149 18.762 19.000 -0.147 0.000 0.881 66 A HN 0.245 nan 8.150 nan 0.000 0.494 67 D N 0.955 121.374 120.400 0.030 0.000 2.339 67 D HA 0.183 4.812 4.640 -0.018 0.000 0.256 67 D C -1.617 174.776 176.300 0.154 0.000 1.214 67 D CA -2.043 52.024 54.000 0.112 0.000 0.877 67 D CB 1.242 42.160 40.800 0.196 0.000 1.111 67 D HN 0.074 nan 8.370 nan 0.000 0.478 68 P HA -0.060 nan 4.420 nan 0.000 0.231 68 P C 0.905 178.235 177.300 0.050 0.000 1.158 68 P CA 0.505 63.642 63.100 0.061 0.000 0.763 68 P CB 0.234 31.948 31.700 0.024 0.000 0.805 69 R N -1.282 119.248 120.500 0.050 0.000 2.280 69 R HA 0.038 4.367 4.340 -0.018 0.000 0.207 69 R C 0.148 176.289 176.300 -0.264 0.000 1.043 69 R CA 0.566 56.593 56.100 -0.121 0.000 1.006 69 R CB -0.329 29.841 30.300 -0.217 0.000 0.885 69 R HN 0.222 nan 8.270 nan 0.000 0.467 70 F N 0.221 120.136 119.950 -0.058 0.000 2.325 70 F HA 0.236 4.752 4.527 -0.019 0.000 0.369 70 F C 0.411 176.168 175.800 -0.072 0.000 1.095 70 F CA -0.697 57.253 58.000 -0.083 0.000 1.082 70 F CB 1.479 40.408 39.000 -0.119 0.000 1.289 70 F HN -0.214 nan 8.300 nan 0.000 0.462 71 S N 2.220 117.968 115.700 0.081 0.000 2.585 71 S HA 0.220 4.679 4.470 -0.018 0.000 0.273 71 S C 1.037 175.644 174.600 0.013 0.000 1.339 71 S CA -0.371 57.877 58.200 0.080 0.000 1.028 71 S CB 0.714 63.986 63.200 0.120 0.000 0.906 71 S HN 0.712 nan 8.310 nan 0.000 0.528 72 K N 1.234 121.638 120.400 0.008 0.000 2.358 72 K HA 0.142 4.451 4.320 -0.018 0.000 0.200 72 K C -0.358 176.309 176.600 0.111 0.000 1.030 72 K CA -0.208 56.024 56.287 -0.092 0.000 1.097 72 K CB 0.265 32.613 32.500 -0.254 0.000 0.862 72 K HN 0.538 nan 8.250 nan 0.000 0.534 73 D N -0.252 120.262 120.400 0.191 0.000 2.295 73 D HA -0.002 4.627 4.640 -0.018 0.000 0.248 73 D C 0.241 176.648 176.300 0.178 0.000 1.154 73 D CA -0.325 53.795 54.000 0.200 0.000 0.857 73 D CB 0.546 41.433 40.800 0.145 0.000 1.117 73 D HN 0.055 nan 8.370 nan 0.000 0.468 74 W N 3.161 124.510 121.300 0.082 0.000 2.525 74 W HA -0.018 4.634 4.660 -0.012 0.000 0.259 74 W C 2.224 178.616 176.519 -0.212 0.000 1.253 74 W CA 0.036 57.295 57.345 -0.143 0.000 1.262 74 W CB 0.074 29.494 29.460 -0.067 0.000 1.122 74 W HN 0.407 nan 8.180 nan 0.000 0.607 75 R N 0.030 120.581 120.500 0.086 0.000 2.193 75 R HA -0.108 4.221 4.340 -0.018 0.000 0.229 75 R C 1.195 177.470 176.300 -0.040 0.000 1.110 75 R CA 0.978 57.091 56.100 0.022 0.000 0.988 75 R CB -0.342 29.980 30.300 0.038 0.000 0.871 75 R HN 0.160 nan 8.270 nan 0.000 0.458 76 N N -0.106 118.547 118.700 -0.078 0.000 2.336 76 N HA -0.016 4.713 4.740 -0.018 0.000 0.189 76 N C -0.093 175.272 175.510 -0.242 0.000 1.113 76 N CA 0.248 53.246 53.050 -0.087 0.000 0.858 76 N CB 0.735 39.236 38.487 0.023 0.000 0.970 76 N HN -0.041 nan 8.380 nan 0.000 0.471 77 S N 0.057 115.415 115.700 -0.571 0.000 2.554 77 S HA 0.195 4.654 4.470 -0.018 0.000 0.278 77 S C 1.386 175.830 174.600 -0.260 0.000 1.242 77 S CA -0.537 57.198 58.200 -0.775 0.000 1.051 77 S CB 0.877 63.191 63.200 -1.477 0.000 0.986 77 S HN 0.356 nan 8.310 nan 0.000 0.502 78 T N 1.024 115.497 114.554 -0.135 0.000 3.113 78 T HA 0.116 4.455 4.350 -0.018 0.000 0.256 78 T C 0.616 175.327 174.700 0.018 0.000 1.131 78 T CA 0.140 62.220 62.100 -0.033 0.000 1.074 78 T CB -0.373 68.495 68.868 -0.000 0.000 0.944 78 T HN 0.497 nan 8.240 nan 0.000 0.516 79 T N 5.075 119.661 114.554 0.053 0.000 2.749 79 T HA 0.468 4.807 4.350 -0.018 0.000 0.295 79 T C -2.470 172.345 174.700 0.191 0.000 0.936 79 T CA -1.066 61.133 62.100 0.164 0.000 1.060 79 T CB 1.249 70.307 68.868 0.317 0.000 0.904 79 T HN 0.262 nan 8.240 nan 0.000 0.500 80 P HA 0.416 nan 4.420 nan 0.000 0.282 80 P C -0.633 176.638 177.300 -0.047 0.000 1.259 80 P CA -0.770 62.354 63.100 0.039 0.000 0.826 80 P CB 0.810 32.517 31.700 0.013 0.000 1.064 81 L N 1.185 122.318 121.223 -0.150 0.000 2.350 81 L HA 0.309 4.638 4.340 -0.018 0.000 0.275 81 L C 1.363 178.133 176.870 -0.168 0.000 1.099 81 L CA -0.531 54.133 54.840 -0.293 0.000 0.808 81 L CB 0.900 42.708 42.059 -0.418 0.000 1.149 81 L HN 0.503 nan 8.230 nan 0.000 0.442 82 T N -1.972 112.488 114.554 -0.156 0.000 2.802 82 T HA -0.016 4.323 4.350 -0.018 0.000 0.305 82 T C 1.009 175.643 174.700 -0.109 0.000 1.053 82 T CA -0.351 61.687 62.100 -0.102 0.000 1.058 82 T CB 1.044 69.864 68.868 -0.081 0.000 0.988 82 T HN 0.804 nan 8.240 nan 0.000 0.539 83 E N 0.906 121.057 120.200 -0.081 0.000 2.110 83 E HA -0.188 4.151 4.350 -0.018 0.000 0.193 83 E C 2.218 178.760 176.600 -0.095 0.000 0.988 83 E CA 1.194 57.548 56.400 -0.077 0.000 0.804 83 E CB -0.589 29.076 29.700 -0.058 0.000 0.745 83 E HN 0.830 nan 8.360 nan 0.000 0.458 84 A N 0.916 123.676 122.820 -0.101 0.000 1.969 84 A HA -0.192 4.117 4.320 -0.018 0.000 0.218 84 A C 1.891 179.384 177.584 -0.151 0.000 1.169 84 A CA 1.585 53.548 52.037 -0.124 0.000 0.635 84 A CB -0.388 18.544 19.000 -0.113 0.000 0.810 84 A HN 0.353 nan 8.150 nan 0.000 0.445 85 E N -0.231 119.878 120.200 -0.151 0.000 2.072 85 E HA 0.006 4.345 4.350 -0.018 0.000 0.190 85 E C 2.261 178.733 176.600 -0.212 0.000 0.982 85 E CA 0.888 57.172 56.400 -0.193 0.000 0.803 85 E CB -0.279 29.262 29.700 -0.264 0.000 0.755 85 E HN 0.589 nan 8.360 nan 0.000 0.453 86 A N 1.300 124.008 122.820 -0.186 0.000 1.972 86 A HA -0.111 4.198 4.320 -0.018 0.000 0.219 86 A C 2.332 179.899 177.584 -0.029 0.000 1.169 86 A CA 1.543 53.505 52.037 -0.126 0.000 0.635 86 A CB -0.596 18.352 19.000 -0.088 0.000 0.810 86 A HN 0.287 nan 8.150 nan 0.000 0.446 87 A N -0.783 121.995 122.820 -0.070 0.000 2.067 87 A HA 0.124 4.433 4.320 -0.018 0.000 0.219 87 A C 1.870 179.424 177.584 -0.050 0.000 1.158 87 A CA 1.317 53.318 52.037 -0.060 0.000 0.661 87 A CB -0.345 18.586 19.000 -0.115 0.000 0.801 87 A HN 0.480 nan 8.150 nan 0.000 0.452 88 L N -0.082 121.077 121.223 -0.108 0.000 2.664 88 L HA 0.063 4.392 4.340 -0.018 0.000 0.233 88 L C 1.676 178.540 176.870 -0.011 0.000 1.113 88 L CA 0.370 55.116 54.840 -0.157 0.000 0.896 88 L CB -0.134 41.643 42.059 -0.471 0.000 1.163 88 L HN 0.519 nan 8.230 nan 0.000 0.497 89 N N -0.791 117.913 118.700 0.006 0.000 2.461 89 N HA -0.126 4.603 4.740 -0.018 0.000 0.188 89 N C 0.367 175.868 175.510 -0.015 0.000 1.134 89 N CA 0.214 53.261 53.050 -0.005 0.000 0.878 89 N CB -0.226 38.184 38.487 -0.127 0.000 0.972 89 N HN 0.410 nan 8.380 nan 0.000 0.456 90 H N 0.984 120.091 119.070 0.061 0.000 2.855 90 H HA 0.159 4.705 4.556 -0.018 0.000 0.238 90 H C -0.320 175.068 175.328 0.100 0.000 1.847 90 H CA -0.297 55.800 56.048 0.081 0.000 1.368 90 H CB -0.409 29.381 29.762 0.048 0.000 1.758 90 H HN 0.531 nan 8.280 nan 0.000 0.546 91 N N -0.004 118.809 118.700 0.188 0.000 2.610 91 N HA 0.092 4.821 4.740 -0.018 0.000 0.264 91 N C 0.981 176.608 175.510 0.194 0.000 1.348 91 N CA -0.953 52.206 53.050 0.182 0.000 0.819 91 N CB 0.929 39.534 38.487 0.196 0.000 1.521 91 N HN 0.125 nan 8.380 nan 0.000 0.497 92 M N -1.048 118.665 119.600 0.187 0.000 2.296 92 M HA 0.093 4.562 4.480 -0.018 0.000 0.265 92 M C 0.752 177.318 176.300 0.443 0.000 1.064 92 M CA 1.226 56.680 55.300 0.257 0.000 1.109 92 M CB -0.281 32.391 32.600 0.119 0.000 1.396 92 M HN 0.467 nan 8.290 nan 0.000 0.430 93 L N 1.445 122.845 121.223 0.295 0.000 2.291 93 L HA 0.074 4.403 4.340 -0.018 0.000 0.214 93 L C 1.023 177.937 176.870 0.073 0.000 1.120 93 L CA 1.641 56.593 54.840 0.187 0.000 0.799 93 L CB -0.414 41.715 42.059 0.115 0.000 0.925 93 L HN 0.387 nan 8.230 nan 0.000 0.446 94 E N -0.713 119.595 120.200 0.180 0.000 2.511 94 E HA 0.210 4.549 4.350 -0.018 0.000 0.214 94 E C -0.127 176.601 176.600 0.214 0.000 1.062 94 E CA -0.043 56.481 56.400 0.206 0.000 1.213 94 E CB 0.162 30.066 29.700 0.340 0.000 1.214 94 E HN 0.433 nan 8.360 nan 0.000 0.441 95 S N -0.720 115.126 115.700 0.244 0.000 2.651 95 S HA 0.514 4.973 4.470 -0.018 0.000 0.279 95 S C -1.034 173.740 174.600 0.289 0.000 1.148 95 S CA -1.116 57.232 58.200 0.246 0.000 0.837 95 S CB 2.406 65.754 63.200 0.247 0.000 1.138 95 S HN -0.124 nan 8.310 nan 0.000 0.478 96 D N 0.781 121.310 120.400 0.214 0.000 2.414 96 D HA 0.616 5.245 4.640 -0.018 0.000 0.241 96 D C -2.871 173.527 176.300 0.163 0.000 1.008 96 D CA -1.599 52.502 54.000 0.168 0.000 1.001 96 D CB 1.076 41.946 40.800 0.117 0.000 1.277 96 D HN 0.258 nan 8.370 nan 0.000 0.538 97 P HA 0.068 nan 4.420 nan 0.000 0.266 97 P C -1.613 175.738 177.300 0.084 0.000 1.195 97 P CA -0.601 62.563 63.100 0.106 0.000 0.768 97 P CB 0.209 31.945 31.700 0.061 0.000 0.838 98 P HA 0.033 nan 4.420 nan 0.000 0.235 98 P C 1.378 178.727 177.300 0.082 0.000 1.177 98 P CA 0.759 63.901 63.100 0.070 0.000 0.785 98 P CB 0.365 32.094 31.700 0.050 0.000 0.885 99 R N 0.022 120.582 120.500 0.100 0.000 2.075 99 R HA -0.173 4.156 4.340 -0.018 0.000 0.232 99 R C 2.523 178.888 176.300 0.109 0.000 1.126 99 R CA 1.157 57.317 56.100 0.100 0.000 0.963 99 R CB -0.921 29.450 30.300 0.119 0.000 0.858 99 R HN 0.220 nan 8.270 nan 0.000 0.435 100 H N 0.230 119.341 119.070 0.069 0.000 2.353 100 H HA -0.112 4.433 4.556 -0.019 0.000 0.298 100 H C 1.280 176.621 175.328 0.021 0.000 1.103 100 H CA 2.312 58.394 56.048 0.057 0.000 1.293 100 H CB -0.042 29.734 29.762 0.023 0.000 1.372 100 H HN 0.239 nan 8.280 nan 0.000 0.501 101 T N 0.983 115.546 114.554 0.015 0.000 2.652 101 T HA -0.179 4.160 4.350 -0.018 0.000 0.267 101 T C 2.162 176.816 174.700 -0.076 0.000 1.039 101 T CA 1.607 63.687 62.100 -0.034 0.000 1.153 101 T CB -0.298 68.596 68.868 0.043 0.000 0.863 101 T HN 0.367 nan 8.240 nan 0.000 0.428 102 R N 0.752 121.235 120.500 -0.028 0.000 2.083 102 R HA -0.055 4.274 4.340 -0.018 0.000 0.237 102 R C 2.418 178.697 176.300 -0.035 0.000 1.137 102 R CA 1.370 57.460 56.100 -0.016 0.000 0.951 102 R CB -0.488 29.820 30.300 0.013 0.000 0.851 102 R HN 0.374 nan 8.270 nan 0.000 0.434 103 L N -0.211 120.979 121.223 -0.054 0.000 2.056 103 L HA -0.096 4.233 4.340 -0.018 0.000 0.207 103 L C 2.887 179.714 176.870 -0.072 0.000 1.078 103 L CA 1.404 56.220 54.840 -0.039 0.000 0.749 103 L CB -0.433 41.620 42.059 -0.009 0.000 0.901 103 L HN 0.246 nan 8.230 nan 0.000 0.433 104 R N 0.673 121.059 120.500 -0.191 0.000 2.092 104 R HA -0.163 4.166 4.340 -0.018 0.000 0.231 104 R C 2.270 178.535 176.300 -0.058 0.000 1.119 104 R CA 1.251 57.255 56.100 -0.160 0.000 0.970 104 R CB 0.017 30.119 30.300 -0.329 0.000 0.864 104 R HN 0.184 nan 8.270 nan 0.000 0.440 105 K N -0.052 120.314 120.400 -0.057 0.000 2.160 105 K HA -0.150 4.159 4.320 -0.018 0.000 0.206 105 K C 1.732 178.339 176.600 0.012 0.000 1.047 105 K CA 1.037 57.317 56.287 -0.012 0.000 0.930 105 K CB -0.045 32.448 32.500 -0.012 0.000 0.720 105 K HN 0.110 nan 8.250 nan 0.000 0.450 106 L N -0.137 121.094 121.223 0.014 0.000 2.201 106 L HA -0.112 4.217 4.340 -0.018 0.000 0.212 106 L C 1.985 178.889 176.870 0.056 0.000 1.105 106 L CA 1.535 56.394 54.840 0.030 0.000 0.775 106 L CB -0.472 41.606 42.059 0.031 0.000 0.913 106 L HN 0.121 nan 8.230 nan 0.000 0.440 107 V N -5.642 114.326 119.914 0.090 0.000 3.477 107 V HA 0.425 4.534 4.120 -0.018 0.000 0.297 107 V C 2.160 178.390 176.094 0.227 0.000 1.433 107 V CA 0.445 62.848 62.300 0.172 0.000 1.052 107 V CB -0.334 31.652 31.823 0.271 0.000 0.895 107 V HN 0.094 nan 8.190 nan 0.000 0.438 108 A N 1.864 124.772 122.820 0.145 0.000 1.908 108 A HA -0.190 4.119 4.320 -0.018 0.000 0.218 108 A C 2.342 180.014 177.584 0.145 0.000 1.181 108 A CA 2.282 54.411 52.037 0.153 0.000 0.627 108 A CB -0.573 18.474 19.000 0.080 0.000 0.818 108 A HN 0.563 nan 8.150 nan 0.000 0.445 109 R N -0.279 120.268 120.500 0.078 0.000 2.159 109 R HA -0.097 4.233 4.340 -0.018 0.000 0.237 109 R C 1.540 177.834 176.300 -0.010 0.000 1.131 109 R CA 1.212 57.332 56.100 0.033 0.000 0.982 109 R CB -0.183 30.123 30.300 0.010 0.000 0.868 109 R HN 0.533 nan 8.270 nan 0.000 0.453 110 E N -0.334 119.837 120.200 -0.048 0.000 2.358 110 E HA -0.085 4.254 4.350 -0.018 0.000 0.195 110 E C 0.616 176.912 176.600 -0.507 0.000 1.010 110 E CA 0.884 57.092 56.400 -0.319 0.000 0.856 110 E CB 0.179 29.561 29.700 -0.530 0.000 0.795 110 E HN 0.378 nan 8.360 nan 0.000 0.504 111 F N 0.673 120.631 119.950 0.014 0.000 2.724 111 F HA 0.075 4.590 4.527 -0.019 0.000 0.310 111 F C 0.956 176.763 175.800 0.011 0.000 1.107 111 F CA -0.453 57.555 58.000 0.014 0.000 1.218 111 F CB 0.363 39.373 39.000 0.017 0.000 1.042 111 F HN -0.230 nan 8.300 nan 0.000 0.540 112 T N -2.411 112.213 114.554 0.116 0.000 2.813 112 T HA 0.037 4.377 4.350 -0.018 0.000 0.297 112 T C 1.498 176.236 174.700 0.062 0.000 1.036 112 T CA -0.549 61.601 62.100 0.084 0.000 1.044 112 T CB 1.160 70.056 68.868 0.047 0.000 0.993 112 T HN 0.262 nan 8.240 nan 0.000 0.535 113 M N 0.635 120.267 119.600 0.052 0.000 2.108 113 M HA -0.137 4.332 4.480 -0.018 0.000 0.261 113 M C 2.673 178.988 176.300 0.026 0.000 1.066 113 M CA 1.923 57.247 55.300 0.040 0.000 1.107 113 M CB -0.287 32.334 32.600 0.036 0.000 1.356 113 M HN 0.848 nan 8.290 nan 0.000 0.406 114 R N -0.282 120.230 120.500 0.019 0.000 2.092 114 R HA -0.208 4.121 4.340 -0.018 0.000 0.231 114 R C 2.069 178.369 176.300 -0.001 0.000 1.119 114 R CA 1.833 57.939 56.100 0.009 0.000 0.970 114 R CB -0.475 29.829 30.300 0.007 0.000 0.864 114 R HN 0.198 nan 8.270 nan 0.000 0.440 115 R N 0.691 121.186 120.500 -0.008 0.000 2.090 115 R HA 0.011 4.340 4.340 -0.018 0.000 0.228 115 R C 2.092 178.369 176.300 -0.037 0.000 1.110 115 R CA 1.367 57.447 56.100 -0.033 0.000 0.973 115 R CB -0.571 29.694 30.300 -0.058 0.000 0.869 115 R HN 0.170 nan 8.270 nan 0.000 0.440 116 V N 0.606 120.510 119.914 -0.016 0.000 2.515 116 V HA -0.136 3.973 4.120 -0.018 0.000 0.250 116 V C 1.972 178.069 176.094 0.006 0.000 1.058 116 V CA 1.896 64.195 62.300 -0.003 0.000 1.064 116 V CB -0.329 31.519 31.823 0.043 0.000 0.675 116 V HN 0.356 nan 8.190 nan 0.000 0.461 117 E N 0.328 120.533 120.200 0.009 0.000 2.265 117 E HA -0.162 4.177 4.350 -0.018 0.000 0.196 117 E C 1.895 178.497 176.600 0.003 0.000 0.996 117 E CA 1.075 57.482 56.400 0.010 0.000 0.832 117 E CB -0.345 29.363 29.700 0.012 0.000 0.756 117 E HN 0.611 nan 8.360 nan 0.000 0.491 118 L N -0.157 121.063 121.223 -0.006 0.000 2.362 118 L HA -0.084 4.245 4.340 -0.018 0.000 0.219 118 L C 1.878 178.743 176.870 -0.009 0.000 1.134 118 L CA 0.479 55.313 54.840 -0.009 0.000 0.807 118 L CB -0.306 41.743 42.059 -0.018 0.000 0.927 118 L HN 0.193 nan 8.230 nan 0.000 0.447 119 L N -0.604 120.615 121.223 -0.007 0.000 2.492 119 L HA -0.044 4.285 4.340 -0.018 0.000 0.223 119 L C 2.654 179.529 176.870 0.007 0.000 1.132 119 L CA 0.274 55.113 54.840 -0.002 0.000 0.850 119 L CB -0.487 41.572 42.059 0.000 0.000 0.966 119 L HN 0.255 nan 8.230 nan 0.000 0.454 120 R N 1.367 121.873 120.500 0.010 0.000 2.113 120 R HA -0.199 4.130 4.340 -0.018 0.000 0.244 120 R C -0.509 175.797 176.300 0.010 0.000 1.142 120 R CA 2.075 58.183 56.100 0.013 0.000 0.953 120 R CB -1.214 29.094 30.300 0.014 0.000 0.860 120 R HN 0.211 nan 8.270 nan 0.000 0.438 121 P HA -0.136 nan 4.420 nan 0.000 0.216 121 P C 0.763 178.067 177.300 0.006 0.000 1.153 121 P CA 1.277 64.380 63.100 0.006 0.000 0.848 121 P CB -0.111 31.591 31.700 0.003 0.000 0.787 122 R N 0.094 120.598 120.500 0.006 0.000 2.075 122 R HA -0.071 4.259 4.340 -0.018 0.000 0.232 122 R C 1.909 178.216 176.300 0.012 0.000 1.126 122 R CA 1.588 57.693 56.100 0.008 0.000 0.963 122 R CB -1.545 28.759 30.300 0.007 0.000 0.858 122 R HN -0.020 nan 8.270 nan 0.000 0.435 123 V N 0.735 120.658 119.914 0.015 0.000 2.358 123 V HA -0.209 3.900 4.120 -0.018 0.000 0.246 123 V C 2.326 178.429 176.094 0.015 0.000 1.047 123 V CA 2.004 64.315 62.300 0.020 0.000 1.035 123 V CB -0.622 31.217 31.823 0.026 0.000 0.658 123 V HN 0.365 nan 8.190 nan 0.000 0.452 124 Q N 0.581 120.388 119.800 0.012 0.000 2.112 124 Q HA -0.270 4.059 4.340 -0.018 0.000 0.206 124 Q C 2.205 178.208 176.000 0.004 0.000 0.987 124 Q CA 2.414 58.222 55.803 0.007 0.000 0.858 124 Q CB -0.378 28.364 28.738 0.006 0.000 0.905 124 Q HN 0.723 nan 8.270 nan 0.000 0.420 125 E N -0.781 119.423 120.200 0.006 0.000 2.106 125 E HA -0.147 4.192 4.350 -0.018 0.000 0.192 125 E C 1.903 178.506 176.600 0.006 0.000 0.984 125 E CA 1.034 57.436 56.400 0.005 0.000 0.806 125 E CB -0.116 29.587 29.700 0.005 0.000 0.750 125 E HN 0.489 nan 8.360 nan 0.000 0.458 126 I N 0.299 120.875 120.570 0.009 0.000 2.179 126 I HA -0.261 3.898 4.170 -0.018 0.000 0.242 126 I C 2.368 178.490 176.117 0.008 0.000 1.088 126 I CA 0.733 62.040 61.300 0.012 0.000 1.357 126 I CB -0.186 37.825 38.000 0.018 0.000 1.051 126 I HN 0.046 nan 8.210 nan 0.000 0.409 127 V N 0.770 120.687 119.914 0.006 0.000 2.295 127 V HA -0.294 3.815 4.120 -0.018 0.000 0.246 127 V C 2.119 178.205 176.094 -0.013 0.000 1.049 127 V CA 1.993 64.292 62.300 -0.003 0.000 1.024 127 V CB -0.713 31.109 31.823 -0.002 0.000 0.648 127 V HN 0.390 nan 8.190 nan 0.000 0.447 128 D N 0.825 121.219 120.400 -0.011 0.000 2.133 128 D HA -0.182 4.447 4.640 -0.018 0.000 0.192 128 D C 2.156 178.447 176.300 -0.016 0.000 1.001 128 D CA 1.953 55.944 54.000 -0.016 0.000 0.844 128 D CB -0.670 40.124 40.800 -0.009 0.000 0.944 128 D HN 0.496 nan 8.370 nan 0.000 0.447 129 G N 0.065 108.861 108.800 -0.007 0.000 2.403 129 G HA2 -0.120 3.829 3.960 -0.018 0.000 0.216 129 G HA3 -0.120 3.829 3.960 -0.018 0.000 0.216 129 G C 1.829 176.727 174.900 -0.004 0.000 1.154 129 G CA 0.105 45.203 45.100 -0.003 0.000 0.784 129 G HN 0.242 nan 8.290 nan 0.000 0.538 130 L N 0.208 121.428 121.223 -0.005 0.000 2.093 130 L HA -0.037 4.292 4.340 -0.018 0.000 0.208 130 L C 2.942 179.796 176.870 -0.026 0.000 1.085 130 L CA 0.335 55.172 54.840 -0.004 0.000 0.755 130 L CB -0.316 41.745 42.059 0.005 0.000 0.904 130 L HN 0.077 nan 8.230 nan 0.000 0.435 131 V N -0.360 119.526 119.914 -0.047 0.000 2.307 131 V HA -0.265 3.844 4.120 -0.018 0.000 0.245 131 V C 2.115 178.159 176.094 -0.084 0.000 1.045 131 V CA 1.760 64.004 62.300 -0.093 0.000 1.024 131 V CB -0.517 31.242 31.823 -0.106 0.000 0.651 131 V HN 0.410 nan 8.190 nan 0.000 0.449 132 D N 0.906 121.277 120.400 -0.048 0.000 2.154 132 D HA -0.254 4.375 4.640 -0.018 0.000 0.190 132 D C 2.184 178.480 176.300 -0.006 0.000 1.003 132 D CA 2.114 56.100 54.000 -0.024 0.000 0.849 132 D CB -0.516 40.279 40.800 -0.009 0.000 0.942 132 D HN 0.462 nan 8.370 nan 0.000 0.446 133 A N 0.551 123.371 122.820 0.001 0.000 1.933 133 A HA -0.140 4.169 4.320 -0.018 0.000 0.218 133 A C 2.220 179.829 177.584 0.041 0.000 1.175 133 A CA 1.670 53.721 52.037 0.024 0.000 0.628 133 A CB -0.628 18.387 19.000 0.024 0.000 0.814 133 A HN 0.250 nan 8.150 nan 0.000 0.444 134 M N -0.635 118.971 119.600 0.009 0.000 2.159 134 M HA -0.070 4.399 4.480 -0.018 0.000 0.263 134 M C 1.538 177.916 176.300 0.129 0.000 1.063 134 M CA 1.537 56.855 55.300 0.031 0.000 1.110 134 M CB -0.186 32.356 32.600 -0.096 0.000 1.374 134 M HN 0.395 nan 8.290 nan 0.000 0.411 135 L N -0.431 120.812 121.223 0.034 0.000 2.492 135 L HA 0.023 4.352 4.340 -0.018 0.000 0.223 135 L C 2.421 179.449 176.870 0.263 0.000 1.132 135 L CA 0.299 55.226 54.840 0.144 0.000 0.850 135 L CB -0.606 41.423 42.059 -0.049 0.000 0.966 135 L HN 0.337 nan 8.230 nan 0.000 0.454 136 A N 0.481 123.404 122.820 0.171 0.000 2.066 136 A HA 0.137 4.446 4.320 -0.018 0.000 0.218 136 A C 1.480 179.147 177.584 0.137 0.000 1.157 136 A CA 0.641 52.755 52.037 0.127 0.000 0.670 136 A CB -0.364 18.685 19.000 0.081 0.000 0.804 136 A HN 0.287 nan 8.150 nan 0.000 0.453 137 A N 0.757 123.693 122.820 0.194 0.000 2.537 137 A HA 0.398 4.707 4.320 -0.018 0.000 0.260 137 A C -0.908 176.711 177.584 0.058 0.000 1.082 137 A CA -0.613 51.500 52.037 0.128 0.000 0.765 137 A CB -0.086 19.009 19.000 0.159 0.000 1.019 137 A HN 0.263 nan 8.150 nan 0.000 0.507 138 P HA -0.126 nan 4.420 nan 0.000 0.217 138 P C 0.724 177.971 177.300 -0.088 0.000 1.150 138 P CA 1.428 64.516 63.100 -0.020 0.000 0.832 138 P CB 0.062 31.754 31.700 -0.013 0.000 0.787 139 D N -1.001 119.325 120.400 -0.123 0.000 2.352 139 D HA 0.034 4.663 4.640 -0.018 0.000 0.232 139 D C 1.176 177.259 176.300 -0.361 0.000 1.055 139 D CA 0.590 54.477 54.000 -0.187 0.000 0.891 139 D CB -1.324 39.389 40.800 -0.146 0.000 0.897 139 D HN 0.180 nan 8.370 nan 0.000 0.529 140 G N 0.411 108.903 108.800 -0.514 0.000 2.273 140 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.280 140 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.280 140 G C -0.035 173.834 174.900 -1.718 0.000 1.047 140 G CA 0.226 44.571 45.100 -1.259 0.000 0.869 140 G HN 0.527 nan 8.290 nan 0.000 0.502 141 R N -0.830 119.093 120.500 -0.961 0.000 2.837 141 R HA 0.894 5.223 4.340 -0.018 0.000 0.271 141 R C -0.150 176.152 176.300 0.003 0.000 0.993 141 R CA -0.074 55.748 56.100 -0.463 0.000 0.931 141 R CB 2.202 32.363 30.300 -0.233 0.000 1.206 141 R HN 1.070 nan 8.270 nan 0.000 0.474 142 A N 0.786 123.724 122.820 0.196 0.000 2.597 142 A HA 0.300 4.609 4.320 -0.018 0.000 0.292 142 A C -1.949 175.729 177.584 0.157 0.000 1.057 142 A CA -0.778 51.401 52.037 0.237 0.000 0.674 142 A CB 1.672 20.895 19.000 0.372 0.000 1.278 142 A HN 0.645 nan 8.150 nan 0.000 0.416 143 D N 1.346 121.812 120.400 0.110 0.000 2.365 143 D HA 0.290 4.919 4.640 -0.018 0.000 0.237 143 D C 1.080 177.437 176.300 0.095 0.000 1.190 143 D CA -0.410 53.641 54.000 0.084 0.000 0.867 143 D CB 0.834 41.675 40.800 0.068 0.000 1.050 143 D HN 0.424 nan 8.370 nan 0.000 0.491 144 L N 4.811 126.081 121.223 0.079 0.000 2.089 144 L HA -0.240 4.089 4.340 -0.018 0.000 0.213 144 L C 1.953 178.858 176.870 0.059 0.000 1.079 144 L CA 1.893 56.766 54.840 0.055 0.000 0.758 144 L CB -0.402 41.675 42.059 0.029 0.000 0.891 144 L HN 0.611 nan 8.230 nan 0.000 0.433 145 M N -1.089 118.556 119.600 0.075 0.000 2.067 145 M HA -0.215 4.255 4.480 -0.018 0.000 0.260 145 M C 2.189 178.694 176.300 0.342 0.000 1.069 145 M CA 2.264 57.649 55.300 0.142 0.000 1.117 145 M CB -0.706 31.991 32.600 0.161 0.000 1.334 145 M HN 0.415 nan 8.290 nan 0.000 0.407 146 E N 0.050 120.415 120.200 0.276 0.000 2.150 146 E HA -0.129 4.210 4.350 -0.018 0.000 0.193 146 E C 1.608 178.299 176.600 0.153 0.000 0.985 146 E CA 1.502 58.030 56.400 0.214 0.000 0.814 146 E CB 0.065 29.833 29.700 0.113 0.000 0.752 146 E HN 0.370 nan 8.360 nan 0.000 0.466 147 S N -0.161 115.612 115.700 0.122 0.000 2.458 147 S HA 0.045 4.504 4.470 -0.018 0.000 0.223 147 S C 1.420 176.059 174.600 0.066 0.000 1.019 147 S CA 0.764 59.014 58.200 0.084 0.000 0.937 147 S CB 0.232 63.474 63.200 0.070 0.000 0.788 147 S HN 0.335 nan 8.310 nan 0.000 0.511 148 L N -0.237 121.028 121.223 0.071 0.000 2.437 148 L HA 0.558 4.887 4.340 -0.018 0.000 0.188 148 L C 1.896 178.794 176.870 0.047 0.000 1.123 148 L CA 0.943 55.808 54.840 0.042 0.000 0.981 148 L CB -1.066 40.995 42.059 0.004 0.000 1.935 148 L HN 0.044 nan 8.230 nan 0.000 0.494 149 A N -0.341 122.490 122.820 0.019 0.000 1.908 149 A HA -0.206 4.103 4.320 -0.018 0.000 0.218 149 A C 1.895 179.455 177.584 -0.041 0.000 1.181 149 A CA 2.221 54.226 52.037 -0.054 0.000 0.627 149 A CB -1.178 17.730 19.000 -0.153 0.000 0.818 149 A HN 0.661 nan 8.150 nan 0.000 0.445 150 W N 0.137 121.458 121.300 0.036 0.000 2.452 150 W HA 0.005 4.653 4.660 -0.019 0.000 0.313 150 W C -0.269 176.253 176.519 0.004 0.000 1.176 150 W CA 1.330 58.694 57.345 0.033 0.000 1.350 150 W CB -1.040 28.445 29.460 0.042 0.000 1.148 150 W HN 0.270 nan 8.180 nan 0.000 0.498 151 P HA -0.184 nan 4.420 nan 0.000 0.218 151 P C 1.699 179.048 177.300 0.081 0.000 1.149 151 P CA 1.349 64.525 63.100 0.127 0.000 0.817 151 P CB -0.178 31.579 31.700 0.095 0.000 0.785 152 L N 1.237 122.503 121.223 0.071 0.000 1.976 152 L HA -0.008 4.321 4.340 -0.018 0.000 0.209 152 L C -0.794 176.106 176.870 0.049 0.000 1.071 152 L CA 2.789 57.658 54.840 0.049 0.000 0.746 152 L CB -2.385 39.696 42.059 0.037 0.000 0.890 152 L HN -0.028 nan 8.230 nan 0.000 0.432 153 P HA -0.092 nan 4.420 nan 0.000 0.217 153 P C 2.148 179.475 177.300 0.046 0.000 1.151 153 P CA 1.555 64.691 63.100 0.059 0.000 0.828 153 P CB -0.056 31.682 31.700 0.063 0.000 0.788 154 I N -1.078 119.496 120.570 0.006 0.000 2.226 154 I HA -0.244 3.915 4.170 -0.018 0.000 0.245 154 I C 1.940 178.057 176.117 -0.000 0.000 1.100 154 I CA 1.664 62.915 61.300 -0.081 0.000 1.374 154 I CB -0.832 37.089 38.000 -0.131 0.000 1.057 154 I HN 0.026 nan 8.210 nan 0.000 0.413 155 T N 0.185 114.754 114.554 0.024 0.000 2.770 155 T HA -0.100 4.239 4.350 -0.018 0.000 0.263 155 T C 2.019 176.742 174.700 0.040 0.000 1.039 155 T CA 1.106 63.225 62.100 0.032 0.000 1.142 155 T CB -0.279 68.608 68.868 0.031 0.000 0.868 155 T HN 0.076 nan 8.240 nan 0.000 0.435 156 V N 1.343 121.285 119.914 0.047 0.000 2.255 156 V HA -0.145 3.965 4.120 -0.018 0.000 0.247 156 V C 2.378 178.515 176.094 0.071 0.000 1.051 156 V CA 1.505 63.837 62.300 0.054 0.000 1.018 156 V CB -0.552 31.309 31.823 0.063 0.000 0.641 156 V HN 0.351 nan 8.190 nan 0.000 0.445 157 I N -0.082 120.543 120.570 0.093 0.000 2.315 157 I HA -0.169 3.990 4.170 -0.018 0.000 0.248 157 I C 2.474 178.649 176.117 0.097 0.000 1.117 157 I CA 1.556 62.930 61.300 0.123 0.000 1.404 157 I CB -0.265 37.838 38.000 0.171 0.000 1.071 157 I HN 0.213 nan 8.210 nan 0.000 0.419 158 S N 0.170 115.917 115.700 0.077 0.000 2.399 158 S HA -0.184 4.275 4.470 -0.018 0.000 0.231 158 S C 1.827 176.450 174.600 0.037 0.000 1.022 158 S CA 1.398 59.630 58.200 0.052 0.000 0.983 158 S CB -0.376 62.852 63.200 0.046 0.000 0.803 158 S HN 0.559 nan 8.310 nan 0.000 0.480 159 E N 1.033 121.255 120.200 0.036 0.000 2.072 159 E HA -0.030 4.310 4.350 -0.018 0.000 0.190 159 E C 2.034 178.645 176.600 0.018 0.000 0.982 159 E CA 0.701 57.115 56.400 0.024 0.000 0.803 159 E CB -0.284 29.428 29.700 0.020 0.000 0.755 159 E HN 0.391 nan 8.360 nan 0.000 0.453 160 L N 0.443 121.681 121.223 0.025 0.000 2.012 160 L HA -0.234 4.095 4.340 -0.018 0.000 0.210 160 L C 2.225 179.104 176.870 0.016 0.000 1.073 160 L CA 0.796 55.642 54.840 0.009 0.000 0.748 160 L CB -0.263 41.807 42.059 0.018 0.000 0.891 160 L HN 0.185 nan 8.230 nan 0.000 0.431 161 L N -0.763 120.483 121.223 0.038 0.000 2.270 161 L HA 0.120 4.449 4.340 -0.018 0.000 0.210 161 L C 1.459 178.337 176.870 0.014 0.000 1.104 161 L CA 1.330 56.190 54.840 0.034 0.000 0.804 161 L CB -1.087 40.999 42.059 0.045 0.000 0.937 161 L HN 0.417 nan 8.230 nan 0.000 0.450 162 G N -0.403 108.405 108.800 0.013 0.000 2.207 162 G HA2 -0.177 3.772 3.960 -0.018 0.000 0.216 162 G HA3 -0.177 3.772 3.960 -0.018 0.000 0.216 162 G C -0.127 174.782 174.900 0.015 0.000 1.053 162 G CA -0.018 45.088 45.100 0.010 0.000 0.764 162 G HN 0.066 nan 8.290 nan 0.000 0.495 163 V N 1.633 121.558 119.914 0.018 0.000 2.348 163 V HA 0.374 4.483 4.120 -0.018 0.000 0.270 163 V C -1.423 174.701 176.094 0.050 0.000 1.037 163 V CA -1.567 60.755 62.300 0.035 0.000 0.872 163 V CB 1.341 33.151 31.823 -0.021 0.000 1.002 163 V HN 0.214 nan 8.190 nan 0.000 0.464 164 P HA 0.006 nan 4.420 nan 0.000 0.265 164 P C 1.037 178.365 177.300 0.046 0.000 1.193 164 P CA 0.133 63.267 63.100 0.058 0.000 0.765 164 P CB 0.666 32.410 31.700 0.074 0.000 0.823 165 E N 5.272 125.491 120.200 0.032 0.000 2.108 165 E HA -0.228 4.111 4.350 -0.018 0.000 0.203 165 E C -1.007 175.603 176.600 0.016 0.000 1.022 165 E CA 2.443 58.857 56.400 0.023 0.000 0.823 165 E CB -1.715 27.995 29.700 0.018 0.000 0.744 165 E HN 0.357 nan 8.360 nan 0.000 0.456 166 P HA -0.039 nan 4.420 nan 0.000 0.223 166 P C 0.539 177.833 177.300 -0.011 0.000 1.151 166 P CA 1.190 64.292 63.100 0.005 0.000 0.787 166 P CB -0.038 31.671 31.700 0.015 0.000 0.788 167 D N -1.391 119.011 120.400 0.004 0.000 2.323 167 D HA 0.019 4.649 4.640 -0.018 0.000 0.209 167 D C 1.940 178.189 176.300 -0.085 0.000 0.973 167 D CA 0.447 54.419 54.000 -0.047 0.000 0.874 167 D CB -0.160 40.671 40.800 0.053 0.000 0.930 167 D HN 0.111 nan 8.370 nan 0.000 0.521 168 R N 0.859 121.351 120.500 -0.013 0.000 2.070 168 R HA -0.044 4.285 4.340 -0.018 0.000 0.232 168 R C 2.294 178.621 176.300 0.046 0.000 1.138 168 R CA 1.340 57.471 56.100 0.052 0.000 0.936 168 R CB -0.373 29.960 30.300 0.055 0.000 0.839 168 R HN 0.061 nan 8.270 nan 0.000 0.429 169 A N 1.487 124.288 122.820 -0.031 0.000 1.881 169 A HA -0.305 4.005 4.320 -0.018 0.000 0.219 169 A C 2.412 179.885 177.584 -0.184 0.000 1.215 169 A CA 2.387 54.371 52.037 -0.087 0.000 0.648 169 A CB -1.135 17.805 19.000 -0.101 0.000 0.832 169 A HN 0.480 nan 8.150 nan 0.000 0.455 170 A N -2.027 120.611 122.820 -0.304 0.000 1.933 170 A HA -0.035 4.274 4.320 -0.018 0.000 0.218 170 A C 2.067 179.148 177.584 -0.839 0.000 1.175 170 A CA 1.666 53.312 52.037 -0.652 0.000 0.628 170 A CB -0.696 17.833 19.000 -0.785 0.000 0.814 170 A HN 0.672 nan 8.150 nan 0.000 0.444 171 F N 0.782 120.421 119.950 -0.519 0.000 2.171 171 F HA -0.190 4.324 4.527 -0.020 0.000 0.300 171 F C 2.403 178.212 175.800 0.014 0.000 1.090 171 F CA 2.024 59.965 58.000 -0.098 0.000 1.293 171 F CB -0.166 38.840 39.000 0.010 0.000 1.013 171 F HN 0.306 nan 8.300 nan 0.000 0.486 172 R N -0.087 120.494 120.500 0.135 0.000 2.075 172 R HA -0.113 4.216 4.340 -0.018 0.000 0.232 172 R C 1.982 178.254 176.300 -0.047 0.000 1.126 172 R CA 1.851 58.045 56.100 0.156 0.000 0.963 172 R CB -0.879 29.487 30.300 0.110 0.000 0.858 172 R HN 0.219 nan 8.270 nan 0.000 0.435 173 V N 0.271 120.077 119.914 -0.179 0.000 2.282 173 V HA -0.268 3.841 4.120 -0.018 0.000 0.249 173 V C 2.158 178.202 176.094 -0.084 0.000 1.057 173 V CA 1.876 64.059 62.300 -0.194 0.000 1.032 173 V CB -0.680 30.951 31.823 -0.320 0.000 0.645 173 V HN 0.482 nan 8.190 nan 0.000 0.447 174 W N 0.193 121.390 121.300 -0.171 0.000 2.402 174 W HA -0.085 4.569 4.660 -0.010 0.000 0.286 174 W C 2.603 178.997 176.519 -0.208 0.000 1.221 174 W CA 1.596 58.813 57.345 -0.213 0.000 1.257 174 W CB -1.523 27.729 29.460 -0.347 0.000 1.120 174 W HN 0.262 nan 8.180 nan 0.000 0.551 175 T N -0.067 114.463 114.554 -0.040 0.000 2.951 175 T HA -0.123 4.216 4.350 -0.018 0.000 0.268 175 T C 1.130 175.888 174.700 0.097 0.000 1.073 175 T CA 1.492 63.584 62.100 -0.013 0.000 1.134 175 T CB -0.056 68.719 68.868 -0.154 0.000 0.884 175 T HN -0.005 nan 8.240 nan 0.000 0.479 176 D N 1.001 121.443 120.400 0.070 0.000 2.216 176 D HA 0.182 4.811 4.640 -0.018 0.000 0.208 176 D C 2.358 178.705 176.300 0.078 0.000 0.960 176 D CA 0.750 54.799 54.000 0.081 0.000 0.861 176 D CB -0.356 40.523 40.800 0.132 0.000 0.985 176 D HN 0.338 nan 8.370 nan 0.000 0.493 177 A N 0.670 123.553 122.820 0.104 0.000 1.978 177 A HA -0.180 4.129 4.320 -0.018 0.000 0.220 177 A C 1.986 179.630 177.584 0.101 0.000 1.170 177 A CA 1.086 53.189 52.037 0.110 0.000 0.636 177 A CB -0.842 18.236 19.000 0.131 0.000 0.810 177 A HN 0.317 nan 8.150 nan 0.000 0.448 178 F N -0.161 119.757 119.950 -0.052 0.000 2.219 178 F HA 0.023 4.540 4.527 -0.017 0.000 0.294 178 F C 1.925 177.647 175.800 -0.129 0.000 1.086 178 F CA 1.581 59.534 58.000 -0.078 0.000 1.330 178 F CB -0.178 38.773 39.000 -0.081 0.000 1.047 178 F HN -0.013 nan 8.300 nan 0.000 0.495 179 V N -0.187 119.400 119.914 -0.544 0.000 2.374 179 V HA -0.070 4.039 4.120 -0.018 0.000 0.241 179 V C 0.485 176.153 176.094 -0.711 0.000 1.034 179 V CA 1.098 62.902 62.300 -0.826 0.000 1.037 179 V CB -0.593 30.696 31.823 -0.890 0.000 0.682 179 V HN 0.168 nan 8.190 nan 0.000 0.463 180 F N 2.445 122.307 119.950 -0.147 0.000 2.387 180 F HA 0.412 4.929 4.527 -0.017 0.000 0.332 180 F C -2.239 173.532 175.800 -0.047 0.000 1.174 180 F CA -2.447 55.485 58.000 -0.115 0.000 1.257 180 F CB -0.217 38.679 39.000 -0.172 0.000 1.569 180 F HN 0.116 nan 8.300 nan 0.000 0.554 181 P HA 0.035 nan 4.420 nan 0.000 0.271 181 P C 0.198 177.550 177.300 0.087 0.000 1.216 181 P CA 0.024 63.167 63.100 0.072 0.000 0.771 181 P CB 1.495 33.216 31.700 0.035 0.000 0.864 182 D N 1.029 121.476 120.400 0.078 0.000 2.144 182 D HA -0.075 4.554 4.640 -0.018 0.000 0.200 182 D C 0.494 176.826 176.300 0.054 0.000 0.978 182 D CA 1.737 55.776 54.000 0.065 0.000 0.833 182 D CB 0.300 41.132 40.800 0.054 0.000 0.961 182 D HN 0.611 nan 8.370 nan 0.000 0.470 183 D N -2.334 118.096 120.400 0.050 0.000 2.706 183 D HA 0.093 4.722 4.640 -0.018 0.000 0.225 183 D C -2.566 173.757 176.300 0.039 0.000 1.241 183 D CA -1.328 52.697 54.000 0.042 0.000 0.784 183 D CB 1.707 42.528 40.800 0.035 0.000 1.521 183 D HN -0.269 nan 8.370 nan 0.000 0.461 184 P HA -0.052 nan 4.420 nan 0.000 0.216 184 P C 1.436 178.753 177.300 0.028 0.000 1.150 184 P CA 2.191 65.310 63.100 0.032 0.000 0.837 184 P CB 0.078 31.795 31.700 0.030 0.000 0.786 185 A N -0.224 122.611 122.820 0.025 0.000 1.978 185 A HA -0.285 4.024 4.320 -0.018 0.000 0.220 185 A C 2.381 179.982 177.584 0.028 0.000 1.170 185 A CA 1.860 53.910 52.037 0.021 0.000 0.636 185 A CB -1.300 17.712 19.000 0.019 0.000 0.810 185 A HN 0.242 nan 8.150 nan 0.000 0.448 186 Q N -0.500 119.323 119.800 0.038 0.000 1.990 186 Q HA -0.072 4.257 4.340 -0.018 0.000 0.200 186 Q C 2.245 178.282 176.000 0.062 0.000 0.980 186 Q CA 1.665 57.499 55.803 0.052 0.000 0.832 186 Q CB -0.430 28.343 28.738 0.057 0.000 0.897 186 Q HN 0.545 nan 8.270 nan 0.000 0.427 187 A N 0.859 123.717 122.820 0.065 0.000 1.903 187 A HA -0.297 4.012 4.320 -0.018 0.000 0.219 187 A C 2.087 179.716 177.584 0.074 0.000 1.191 187 A CA 1.957 54.045 52.037 0.086 0.000 0.638 187 A CB -0.871 18.165 19.000 0.060 0.000 0.823 187 A HN 0.521 nan 8.150 nan 0.000 0.451 188 Q N -0.889 118.932 119.800 0.035 0.000 2.124 188 Q HA -0.125 4.204 4.340 -0.018 0.000 0.202 188 Q C 2.197 178.178 176.000 -0.032 0.000 0.977 188 Q CA 2.046 57.849 55.803 -0.000 0.000 0.850 188 Q CB -1.103 27.630 28.738 -0.009 0.000 0.901 188 Q HN 0.685 nan 8.270 nan 0.000 0.429 189 T N 0.998 115.544 114.554 -0.013 0.000 2.896 189 T HA 0.020 4.359 4.350 -0.018 0.000 0.263 189 T C 1.796 176.456 174.700 -0.068 0.000 1.050 189 T CA 1.083 63.167 62.100 -0.027 0.000 1.140 189 T CB -0.106 68.770 68.868 0.013 0.000 0.877 189 T HN 0.391 nan 8.240 nan 0.000 0.457 190 A N 1.105 123.911 122.820 -0.022 0.000 1.930 190 A HA -0.002 4.307 4.320 -0.018 0.000 0.217 190 A C 2.302 179.698 177.584 -0.314 0.000 1.175 190 A CA 1.284 53.272 52.037 -0.083 0.000 0.627 190 A CB -0.606 18.473 19.000 0.132 0.000 0.815 190 A HN 0.423 nan 8.150 nan 0.000 0.443 191 M N -0.673 118.804 119.600 -0.205 0.000 2.067 191 M HA -0.178 4.291 4.480 -0.018 0.000 0.260 191 M C 2.553 178.637 176.300 -0.359 0.000 1.069 191 M CA 1.576 56.686 55.300 -0.317 0.000 1.117 191 M CB -0.358 32.129 32.600 -0.187 0.000 1.334 191 M HN 0.490 nan 8.290 nan 0.000 0.407 192 A N -0.063 122.597 122.820 -0.266 0.000 1.940 192 A HA -0.224 4.085 4.320 -0.018 0.000 0.219 192 A C 1.847 179.232 177.584 -0.332 0.000 1.176 192 A CA 2.030 53.921 52.037 -0.244 0.000 0.631 192 A CB -0.740 18.165 19.000 -0.159 0.000 0.814 192 A HN 0.589 nan 8.150 nan 0.000 0.446 193 E N -1.260 118.652 120.200 -0.481 0.000 2.072 193 E HA -0.121 4.218 4.350 -0.018 0.000 0.190 193 E C 2.060 177.976 176.600 -1.139 0.000 0.982 193 E CA 1.114 57.076 56.400 -0.730 0.000 0.803 193 E CB -0.226 29.020 29.700 -0.756 0.000 0.755 193 E HN 0.723 nan 8.360 nan 0.000 0.453 194 M N 0.606 119.466 119.600 -1.234 0.000 2.149 194 M HA -0.207 4.262 4.480 -0.018 0.000 0.261 194 M C 2.349 178.477 176.300 -0.287 0.000 1.064 194 M CA 1.657 56.485 55.300 -0.786 0.000 1.102 194 M CB -0.013 32.237 32.600 -0.584 0.000 1.369 194 M HN 0.046 nan 8.290 nan 0.000 0.408 195 S N -0.283 115.216 115.700 -0.334 0.000 2.377 195 S HA -0.007 4.452 4.470 -0.018 0.000 0.223 195 S C 1.976 176.480 174.600 -0.161 0.000 1.030 195 S CA 1.241 59.310 58.200 -0.218 0.000 0.970 195 S CB -0.865 62.175 63.200 -0.266 0.000 0.830 195 S HN 0.674 nan 8.310 nan 0.000 0.473 196 G N 0.041 108.732 108.800 -0.181 0.000 2.440 196 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.218 196 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.218 196 G C 1.337 176.197 174.900 -0.068 0.000 1.154 196 G CA 1.111 46.139 45.100 -0.120 0.000 0.767 196 G HN 0.659 nan 8.290 nan 0.000 0.552 197 Y N 1.109 121.311 120.300 -0.163 0.000 2.224 197 Y HA -0.009 4.530 4.550 -0.018 0.000 0.289 197 Y C 2.482 178.411 175.900 0.048 0.000 1.146 197 Y CA 1.328 59.433 58.100 0.008 0.000 1.182 197 Y CB -0.194 38.358 38.460 0.153 0.000 0.983 197 Y HN 0.126 nan 8.280 nan 0.000 0.524 198 L N -1.050 120.078 121.223 -0.158 0.000 2.056 198 L HA -0.197 4.132 4.340 -0.018 0.000 0.207 198 L C 2.551 179.284 176.870 -0.228 0.000 1.078 198 L CA 1.360 56.075 54.840 -0.208 0.000 0.749 198 L CB -0.712 41.356 42.059 0.015 0.000 0.901 198 L HN 0.106 nan 8.230 nan 0.000 0.433 199 S N -0.320 115.282 115.700 -0.163 0.000 2.383 199 S HA -0.178 4.281 4.470 -0.018 0.000 0.229 199 S C 2.053 176.563 174.600 -0.149 0.000 1.030 199 S CA 1.266 59.386 58.200 -0.132 0.000 1.002 199 S CB -0.195 62.943 63.200 -0.103 0.000 0.829 199 S HN 0.371 nan 8.310 nan 0.000 0.467 200 R N 0.231 120.615 120.500 -0.194 0.000 2.062 200 R HA 0.034 4.364 4.340 -0.018 0.000 0.229 200 R C 2.346 178.515 176.300 -0.219 0.000 1.128 200 R CA 0.953 56.951 56.100 -0.171 0.000 0.960 200 R CB -0.669 29.557 30.300 -0.123 0.000 0.855 200 R HN 0.264 nan 8.270 nan 0.000 0.432 201 L N 1.538 122.517 121.223 -0.407 0.000 1.990 201 L HA -0.207 4.122 4.340 -0.018 0.000 0.213 201 L C 2.096 178.863 176.870 -0.172 0.000 1.072 201 L CA 1.723 56.364 54.840 -0.332 0.000 0.755 201 L CB -0.431 41.336 42.059 -0.486 0.000 0.889 201 L HN 0.134 nan 8.230 nan 0.000 0.432 202 I N -0.446 120.028 120.570 -0.160 0.000 2.151 202 I HA -0.344 3.815 4.170 -0.018 0.000 0.243 202 I C 2.187 178.259 176.117 -0.074 0.000 1.080 202 I CA 2.008 63.252 61.300 -0.095 0.000 1.339 202 I CB -0.353 37.598 38.000 -0.082 0.000 1.039 202 I HN 0.410 nan 8.210 nan 0.000 0.409 203 D N -0.114 120.238 120.400 -0.080 0.000 2.224 203 D HA -0.154 4.475 4.640 -0.018 0.000 0.205 203 D C 2.213 178.484 176.300 -0.047 0.000 0.965 203 D CA 1.217 55.183 54.000 -0.057 0.000 0.852 203 D CB 0.060 40.828 40.800 -0.054 0.000 0.947 203 D HN 0.310 nan 8.370 nan 0.000 0.494 204 S N -0.848 114.818 115.700 -0.057 0.000 2.507 204 S HA -0.081 4.378 4.470 -0.018 0.000 0.235 204 S C 1.657 176.239 174.600 -0.029 0.000 0.988 204 S CA 0.397 58.574 58.200 -0.037 0.000 0.944 204 S CB -0.162 63.017 63.200 -0.034 0.000 0.762 204 S HN 0.055 nan 8.310 nan 0.000 0.526 205 K N 1.185 121.564 120.400 -0.035 0.000 2.305 205 K HA 0.217 4.526 4.320 -0.018 0.000 0.199 205 K C 0.688 177.277 176.600 -0.019 0.000 1.047 205 K CA 0.171 56.444 56.287 -0.025 0.000 0.976 205 K CB -0.229 32.256 32.500 -0.026 0.000 0.765 205 K HN 0.465 nan 8.250 nan 0.000 0.474 206 R N 0.485 120.972 120.500 -0.022 0.000 2.522 206 R HA 0.088 4.417 4.340 -0.018 0.000 0.284 206 R C 0.839 177.131 176.300 -0.013 0.000 1.032 206 R CA 0.878 56.967 56.100 -0.018 0.000 1.049 206 R CB -0.008 30.280 30.300 -0.020 0.000 0.956 206 R HN 0.418 nan 8.270 nan 0.000 0.422 207 G N 2.124 110.917 108.800 -0.011 0.000 2.155 207 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.257 207 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.257 207 G C 0.622 175.518 174.900 -0.007 0.000 0.983 207 G CA 0.088 45.183 45.100 -0.009 0.000 0.676 207 G HN 0.571 nan 8.290 nan 0.000 0.528 208 Q N 0.059 119.855 119.800 -0.008 0.000 2.282 208 Q HA 0.162 4.491 4.340 -0.018 0.000 0.206 208 Q C 0.799 176.796 176.000 -0.005 0.000 0.878 208 Q CA 0.617 56.416 55.803 -0.006 0.000 0.944 208 Q CB 0.324 29.059 28.738 -0.006 0.000 1.100 208 Q HN 0.606 nan 8.270 nan 0.000 0.509 209 D N 0.459 120.856 120.400 -0.006 0.000 2.837 209 D HA -0.151 4.478 4.640 -0.018 0.000 0.230 209 D C 0.430 176.727 176.300 -0.006 0.000 1.152 209 D CA 1.357 55.354 54.000 -0.006 0.000 0.736 209 D CB -1.535 39.262 40.800 -0.005 0.000 1.084 209 D HN 0.360 nan 8.370 nan 0.000 0.429 210 G N 0.014 108.810 108.800 -0.006 0.000 2.544 210 G HA2 0.251 4.200 3.960 -0.018 0.000 0.242 210 G HA3 0.251 4.200 3.960 -0.018 0.000 0.242 210 G C 0.792 175.688 174.900 -0.007 0.000 1.247 210 G CA -0.238 44.858 45.100 -0.006 0.000 0.840 210 G HN -0.024 nan 8.290 nan 0.000 0.578 211 E N 0.139 120.334 120.200 -0.008 0.000 2.501 211 E HA 0.033 4.372 4.350 -0.018 0.000 0.200 211 E C 0.670 177.261 176.600 -0.014 0.000 1.016 211 E CA -0.108 56.286 56.400 -0.011 0.000 0.921 211 E CB 0.247 29.940 29.700 -0.012 0.000 1.034 211 E HN 0.787 nan 8.360 nan 0.000 0.468 212 D N -0.226 120.167 120.400 -0.011 0.000 2.398 212 D HA -0.031 4.599 4.640 -0.018 0.000 0.247 212 D C 1.329 177.622 176.300 -0.013 0.000 1.227 212 D CA -0.573 53.419 54.000 -0.013 0.000 0.980 212 D CB 1.728 42.525 40.800 -0.005 0.000 1.106 212 D HN -0.100 nan 8.370 nan 0.000 0.493 213 L N 0.156 121.372 121.223 -0.012 0.000 2.056 213 L HA -0.126 4.203 4.340 -0.018 0.000 0.207 213 L C 2.187 179.064 176.870 0.011 0.000 1.078 213 L CA 1.283 56.120 54.840 -0.005 0.000 0.749 213 L CB -1.015 41.044 42.059 0.000 0.000 0.901 213 L HN 0.516 nan 8.230 nan 0.000 0.433 214 L N -1.119 120.111 121.223 0.012 0.000 2.083 214 L HA -0.139 4.190 4.340 -0.018 0.000 0.209 214 L C 2.493 179.362 176.870 -0.001 0.000 1.083 214 L CA 1.851 56.696 54.840 0.009 0.000 0.752 214 L CB -0.799 41.260 42.059 -0.000 0.000 0.899 214 L HN 0.276 nan 8.230 nan 0.000 0.433 215 S N -0.387 115.310 115.700 -0.005 0.000 2.368 215 S HA -0.167 4.292 4.470 -0.018 0.000 0.225 215 S C 2.101 176.697 174.600 -0.006 0.000 1.030 215 S CA 1.109 59.304 58.200 -0.008 0.000 0.999 215 S CB -0.546 62.649 63.200 -0.008 0.000 0.844 215 S HN 0.660 nan 8.310 nan 0.000 0.459 216 A N 1.395 124.213 122.820 -0.004 0.000 1.877 216 A HA -0.043 4.266 4.320 -0.018 0.000 0.216 216 A C 2.113 179.698 177.584 0.003 0.000 1.186 216 A CA 1.282 53.318 52.037 -0.002 0.000 0.620 216 A CB -0.751 18.246 19.000 -0.004 0.000 0.822 216 A HN 0.462 nan 8.150 nan 0.000 0.443 217 L N -0.611 120.617 121.223 0.009 0.000 2.093 217 L HA -0.137 4.192 4.340 -0.018 0.000 0.208 217 L C 2.504 179.377 176.870 0.005 0.000 1.085 217 L CA 0.789 55.637 54.840 0.014 0.000 0.755 217 L CB -0.578 41.497 42.059 0.026 0.000 0.904 217 L HN 0.234 nan 8.230 nan 0.000 0.435 218 V N 0.052 119.965 119.914 -0.002 0.000 2.255 218 V HA -0.332 3.777 4.120 -0.018 0.000 0.247 218 V C 2.666 178.755 176.094 -0.008 0.000 1.051 218 V CA 1.933 64.228 62.300 -0.009 0.000 1.018 218 V CB -0.630 31.184 31.823 -0.015 0.000 0.641 218 V HN 0.423 nan 8.190 nan 0.000 0.445 219 R N -0.501 119.995 120.500 -0.006 0.000 2.081 219 R HA -0.153 4.176 4.340 -0.018 0.000 0.235 219 R C 2.429 178.727 176.300 -0.003 0.000 1.131 219 R CA 1.923 58.020 56.100 -0.006 0.000 0.960 219 R CB -0.839 29.458 30.300 -0.005 0.000 0.856 219 R HN 0.509 nan 8.270 nan 0.000 0.436 220 T N 0.284 114.838 114.554 -0.000 0.000 2.665 220 T HA -0.225 4.115 4.350 -0.018 0.000 0.268 220 T C 1.929 176.629 174.700 0.001 0.000 1.035 220 T CA 1.990 64.091 62.100 0.002 0.000 1.151 220 T CB -0.306 68.566 68.868 0.007 0.000 0.862 220 T HN 0.263 nan 8.240 nan 0.000 0.438 221 S N 0.480 116.180 115.700 -0.000 0.000 2.368 221 S HA -0.137 4.322 4.470 -0.018 0.000 0.224 221 S C 1.721 176.316 174.600 -0.007 0.000 1.029 221 S CA 1.304 59.502 58.200 -0.003 0.000 0.988 221 S CB -0.484 62.712 63.200 -0.006 0.000 0.838 221 S HN 0.380 nan 8.310 nan 0.000 0.462 222 D N 1.034 121.429 120.400 -0.009 0.000 2.219 222 D HA -0.017 4.612 4.640 -0.018 0.000 0.205 222 D C 1.960 178.256 176.300 -0.007 0.000 0.970 222 D CA 0.795 54.789 54.000 -0.010 0.000 0.851 222 D CB -0.293 40.501 40.800 -0.011 0.000 0.943 222 D HN 0.602 nan 8.370 nan 0.000 0.488 223 E N -0.185 120.012 120.200 -0.005 0.000 2.106 223 E HA -0.080 4.259 4.350 -0.018 0.000 0.192 223 E C 0.144 176.742 176.600 -0.003 0.000 0.984 223 E CA 0.768 57.165 56.400 -0.004 0.000 0.806 223 E CB 0.350 30.049 29.700 -0.002 0.000 0.750 223 E HN 0.022 nan 8.360 nan 0.000 0.458 224 D N -1.587 118.811 120.400 -0.002 0.000 2.318 224 D HA 0.086 4.715 4.640 -0.018 0.000 0.233 224 D C 0.424 176.723 176.300 -0.001 0.000 1.348 224 D CA -0.123 53.876 54.000 -0.001 0.000 0.983 224 D CB 0.896 41.697 40.800 0.001 0.000 1.416 224 D HN 0.054 nan 8.370 nan 0.000 0.558 225 G N 1.421 110.219 108.800 -0.004 0.000 2.527 225 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.219 225 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.219 225 G C 1.276 176.175 174.900 -0.002 0.000 1.117 225 G CA 1.213 46.309 45.100 -0.006 0.000 0.759 225 G HN 0.484 nan 8.290 nan 0.000 0.556 226 S N -0.389 115.312 115.700 0.002 0.000 2.501 226 S HA 0.136 4.595 4.470 -0.018 0.000 0.220 226 S C 2.085 176.692 174.600 0.011 0.000 0.997 226 S CA 0.023 58.228 58.200 0.007 0.000 0.919 226 S CB -0.005 63.199 63.200 0.008 0.000 0.778 226 S HN 0.419 nan 8.310 nan 0.000 0.523 227 R N -0.185 120.320 120.500 0.009 0.000 2.127 227 R HA 0.342 4.672 4.340 -0.018 0.000 0.217 227 R C -0.472 175.837 176.300 0.015 0.000 1.074 227 R CA 0.537 56.645 56.100 0.012 0.000 0.991 227 R CB -0.064 30.242 30.300 0.009 0.000 0.895 227 R HN 0.355 nan 8.270 nan 0.000 0.450 228 L N 1.248 122.478 121.223 0.012 0.000 2.611 228 L HA 0.167 4.496 4.340 -0.018 0.000 0.263 228 L C -0.295 176.577 176.870 0.003 0.000 0.969 228 L CA -0.354 54.494 54.840 0.014 0.000 0.894 228 L CB 1.634 43.702 42.059 0.014 0.000 1.229 228 L HN 0.050 nan 8.230 nan 0.000 0.416 229 T N -0.013 114.541 114.554 0.000 0.000 2.788 229 T HA 0.285 4.624 4.350 -0.018 0.000 0.287 229 T C 1.351 176.031 174.700 -0.034 0.000 1.007 229 T CA 0.126 62.213 62.100 -0.022 0.000 1.005 229 T CB 1.038 69.882 68.868 -0.040 0.000 1.012 229 T HN 0.734 nan 8.240 nan 0.000 0.530 230 S N 0.113 115.782 115.700 -0.051 0.000 2.383 230 S HA -0.141 4.318 4.470 -0.018 0.000 0.227 230 S C 1.676 176.231 174.600 -0.075 0.000 1.026 230 S CA 1.021 59.188 58.200 -0.055 0.000 0.981 230 S CB -0.754 62.412 63.200 -0.056 0.000 0.818 230 S HN 0.814 nan 8.310 nan 0.000 0.472 231 E N 1.414 121.539 120.200 -0.126 0.000 2.051 231 E HA -0.162 4.177 4.350 -0.018 0.000 0.192 231 E C 2.247 178.797 176.600 -0.083 0.000 0.991 231 E CA 1.534 57.825 56.400 -0.183 0.000 0.799 231 E CB -0.227 29.195 29.700 -0.464 0.000 0.748 231 E HN 0.728 nan 8.360 nan 0.000 0.449 232 E N 0.607 120.785 120.200 -0.037 0.000 2.110 232 E HA -0.200 4.139 4.350 -0.018 0.000 0.193 232 E C 2.145 178.773 176.600 0.047 0.000 0.988 232 E CA 0.689 57.123 56.400 0.057 0.000 0.804 232 E CB -0.077 29.660 29.700 0.062 0.000 0.745 232 E HN 0.108 nan 8.360 nan 0.000 0.458 233 L N 1.091 122.323 121.223 0.015 0.000 2.017 233 L HA -0.135 4.194 4.340 -0.018 0.000 0.208 233 L C 2.066 178.951 176.870 0.024 0.000 1.073 233 L CA 1.474 56.324 54.840 0.017 0.000 0.745 233 L CB -0.474 41.584 42.059 -0.003 0.000 0.894 233 L HN 0.164 nan 8.230 nan 0.000 0.432 234 L N -0.661 120.565 121.223 0.005 0.000 2.012 234 L HA -0.153 4.176 4.340 -0.018 0.000 0.210 234 L C 2.312 179.219 176.870 0.062 0.000 1.073 234 L CA 1.793 56.639 54.840 0.009 0.000 0.748 234 L CB -1.007 41.032 42.059 -0.033 0.000 0.891 234 L HN 0.507 nan 8.230 nan 0.000 0.431 235 G N -0.602 108.245 108.800 0.078 0.000 2.422 235 G HA2 -0.340 3.609 3.960 -0.018 0.000 0.218 235 G HA3 -0.340 3.609 3.960 -0.018 0.000 0.218 235 G C 1.444 176.449 174.900 0.176 0.000 1.140 235 G CA 0.878 46.066 45.100 0.145 0.000 0.775 235 G HN 0.318 nan 8.290 nan 0.000 0.545 236 M N 1.593 121.268 119.600 0.126 0.000 2.099 236 M HA 0.225 4.694 4.480 -0.018 0.000 0.262 236 M C 2.703 179.071 176.300 0.113 0.000 1.067 236 M CA 1.665 57.031 55.300 0.110 0.000 1.124 236 M CB -0.552 32.099 32.600 0.086 0.000 1.353 236 M HN 0.199 nan 8.290 nan 0.000 0.410 237 A N -0.750 122.133 122.820 0.105 0.000 1.883 237 A HA -0.260 4.049 4.320 -0.018 0.000 0.217 237 A C 2.356 180.030 177.584 0.149 0.000 1.186 237 A CA 2.139 54.237 52.037 0.102 0.000 0.624 237 A CB -1.528 17.511 19.000 0.065 0.000 0.822 237 A HN 0.802 nan 8.150 nan 0.000 0.444 238 H N -0.863 118.254 119.070 0.079 0.000 2.321 238 H HA -0.131 4.417 4.556 -0.014 0.000 0.300 238 H C 2.041 177.434 175.328 0.109 0.000 1.087 238 H CA 1.983 58.089 56.048 0.096 0.000 1.319 238 H CB -0.182 29.589 29.762 0.015 0.000 1.379 238 H HN 0.365 nan 8.280 nan 0.000 0.501 239 I N 1.070 121.629 120.570 -0.018 0.000 2.252 239 I HA -0.215 3.944 4.170 -0.018 0.000 0.245 239 I C 2.526 178.623 176.117 -0.034 0.000 1.102 239 I CA 0.879 62.131 61.300 -0.079 0.000 1.385 239 I CB -0.422 37.622 38.000 0.072 0.000 1.064 239 I HN 0.245 nan 8.210 nan 0.000 0.414 240 L N -0.803 120.438 121.223 0.030 0.000 2.056 240 L HA -0.194 4.135 4.340 -0.018 0.000 0.207 240 L C 2.474 179.407 176.870 0.104 0.000 1.078 240 L CA 1.213 56.086 54.840 0.055 0.000 0.749 240 L CB -0.632 41.498 42.059 0.117 0.000 0.901 240 L HN 0.249 nan 8.230 nan 0.000 0.433 241 L N -1.086 120.209 121.223 0.120 0.000 2.056 241 L HA -0.170 4.159 4.340 -0.018 0.000 0.207 241 L C 2.461 179.499 176.870 0.280 0.000 1.078 241 L CA 0.802 55.771 54.840 0.215 0.000 0.749 241 L CB -0.345 41.821 42.059 0.179 0.000 0.901 241 L HN 0.021 nan 8.230 nan 0.000 0.433 242 V N -0.281 119.687 119.914 0.090 0.000 2.453 242 V HA -0.215 3.894 4.120 -0.018 0.000 0.247 242 V C 2.668 178.848 176.094 0.143 0.000 1.048 242 V CA 1.570 63.907 62.300 0.062 0.000 1.049 242 V CB -0.631 31.118 31.823 -0.123 0.000 0.672 242 V HN 0.457 nan 8.190 nan 0.000 0.457 243 A N 0.654 123.526 122.820 0.087 0.000 1.902 243 A HA -0.118 4.191 4.320 -0.018 0.000 0.217 243 A C 2.406 180.087 177.584 0.161 0.000 1.181 243 A CA 1.881 53.979 52.037 0.101 0.000 0.623 243 A CB -1.222 17.805 19.000 0.045 0.000 0.818 243 A HN 0.535 nan 8.150 nan 0.000 0.443 244 G N -1.738 107.185 108.800 0.205 0.000 2.479 244 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.220 244 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.220 244 G C 1.325 176.388 174.900 0.273 0.000 1.115 244 G CA 1.368 46.610 45.100 0.236 0.000 0.757 244 G HN 0.690 nan 8.290 nan 0.000 0.560 245 H N -0.498 118.703 119.070 0.218 0.000 2.497 245 H HA 0.216 4.762 4.556 -0.017 0.000 0.282 245 H C 1.719 177.216 175.328 0.280 0.000 1.003 245 H CA 1.050 57.273 56.048 0.291 0.000 1.307 245 H CB 0.583 30.537 29.762 0.321 0.000 1.437 245 H HN 0.289 nan 8.280 nan 0.000 0.544 246 E N -0.828 119.544 120.200 0.287 0.000 2.676 246 E HA 0.094 4.433 4.350 -0.018 0.000 0.225 246 E C 0.864 177.523 176.600 0.099 0.000 0.944 246 E CA 0.659 57.180 56.400 0.201 0.000 1.156 246 E CB 1.044 30.832 29.700 0.147 0.000 1.117 246 E HN 0.526 nan 8.360 nan 0.000 0.523 247 T N -2.672 111.931 114.554 0.083 0.000 3.114 247 T HA 0.019 4.358 4.350 -0.018 0.000 0.240 247 T C 2.030 176.749 174.700 0.033 0.000 0.983 247 T CA 0.694 62.830 62.100 0.060 0.000 1.151 247 T CB -0.354 68.559 68.868 0.076 0.000 0.974 247 T HN -0.173 nan 8.240 nan 0.000 0.442 248 T N 2.886 117.470 114.554 0.049 0.000 2.759 248 T HA -0.088 4.251 4.350 -0.018 0.000 0.269 248 T C 2.122 176.803 174.700 -0.031 0.000 1.042 248 T CA 1.387 63.510 62.100 0.039 0.000 1.140 248 T CB -0.790 68.120 68.868 0.070 0.000 0.864 248 T HN 0.201 nan 8.240 nan 0.000 0.455 249 V N 2.750 122.601 119.914 -0.105 0.000 2.250 249 V HA -0.263 3.846 4.120 -0.018 0.000 0.250 249 V C 2.333 178.283 176.094 -0.241 0.000 1.060 249 V CA 1.849 63.976 62.300 -0.288 0.000 1.030 249 V CB -0.575 30.836 31.823 -0.686 0.000 0.643 249 V HN 0.520 nan 8.190 nan 0.000 0.445 250 N N -0.507 118.106 118.700 -0.146 0.000 2.416 250 N HA -0.022 4.708 4.740 -0.018 0.000 0.177 250 N C 1.600 177.107 175.510 -0.004 0.000 1.036 250 N CA 0.672 53.689 53.050 -0.054 0.000 0.901 250 N CB -0.100 38.424 38.487 0.061 0.000 0.976 250 N HN 0.398 nan 8.380 nan 0.000 0.444 251 L N 1.369 122.588 121.223 -0.007 0.000 2.027 251 L HA 0.047 4.376 4.340 -0.018 0.000 0.206 251 L C 1.894 178.771 176.870 0.012 0.000 1.074 251 L CA 1.304 56.149 54.840 0.008 0.000 0.745 251 L CB -0.581 41.485 42.059 0.012 0.000 0.898 251 L HN 0.007 nan 8.230 nan 0.000 0.433 252 I N -0.504 120.060 120.570 -0.011 0.000 2.315 252 I HA -0.253 3.906 4.170 -0.018 0.000 0.248 252 I C 2.467 178.577 176.117 -0.012 0.000 1.117 252 I CA 1.174 62.469 61.300 -0.009 0.000 1.404 252 I CB -0.502 37.484 38.000 -0.024 0.000 1.071 252 I HN 0.362 nan 8.210 nan 0.000 0.419 253 A N 0.665 123.458 122.820 -0.044 0.000 1.878 253 A HA -0.106 4.203 4.320 -0.018 0.000 0.213 253 A C 2.016 179.611 177.584 0.019 0.000 1.192 253 A CA 1.187 53.196 52.037 -0.047 0.000 0.619 253 A CB -0.520 18.400 19.000 -0.134 0.000 0.837 253 A HN 0.326 nan 8.150 nan 0.000 0.446 254 N N 0.716 119.448 118.700 0.054 0.000 2.104 254 N HA -0.114 4.615 4.740 -0.018 0.000 0.190 254 N C 1.742 177.357 175.510 0.175 0.000 1.024 254 N CA 1.628 54.789 53.050 0.187 0.000 0.853 254 N CB -0.766 37.854 38.487 0.222 0.000 1.008 254 N HN 0.468 nan 8.380 nan 0.000 0.424 255 G N 0.581 109.436 108.800 0.092 0.000 2.394 255 G HA2 -0.147 3.802 3.960 -0.018 0.000 0.215 255 G HA3 -0.147 3.802 3.960 -0.018 0.000 0.215 255 G C 1.450 176.357 174.900 0.013 0.000 1.165 255 G CA 0.449 45.582 45.100 0.055 0.000 0.784 255 G HN 0.103 nan 8.290 nan 0.000 0.535 256 M N -0.363 119.258 119.600 0.036 0.000 2.175 256 M HA 0.034 4.503 4.480 -0.018 0.000 0.264 256 M C 2.300 178.616 176.300 0.026 0.000 1.063 256 M CA 0.633 55.947 55.300 0.024 0.000 1.119 256 M CB -1.180 31.438 32.600 0.030 0.000 1.377 256 M HN 0.375 nan 8.290 nan 0.000 0.415 257 Y N 1.500 121.770 120.300 -0.050 0.000 2.128 257 Y HA -0.207 4.332 4.550 -0.018 0.000 0.284 257 Y C 2.419 178.284 175.900 -0.058 0.000 1.154 257 Y CA 2.048 60.121 58.100 -0.044 0.000 1.149 257 Y CB -0.675 37.767 38.460 -0.029 0.000 0.976 257 Y HN 0.201 nan 8.280 nan 0.000 0.505 258 A N 0.010 122.686 122.820 -0.241 0.000 1.908 258 A HA -0.215 4.094 4.320 -0.018 0.000 0.218 258 A C 2.233 179.445 177.584 -0.620 0.000 1.181 258 A CA 1.961 53.655 52.037 -0.571 0.000 0.627 258 A CB -1.245 17.218 19.000 -0.895 0.000 0.818 258 A HN 0.544 nan 8.150 nan 0.000 0.445 259 L N -0.487 120.505 121.223 -0.386 0.000 2.044 259 L HA 0.005 4.334 4.340 -0.018 0.000 0.205 259 L C 2.218 179.046 176.870 -0.069 0.000 1.075 259 L CA 1.578 56.334 54.840 -0.140 0.000 0.747 259 L CB -0.414 41.646 42.059 0.002 0.000 0.903 259 L HN 0.398 nan 8.230 nan 0.000 0.435 260 L N -0.935 120.224 121.223 -0.105 0.000 2.313 260 L HA -0.044 4.285 4.340 -0.018 0.000 0.214 260 L C 2.186 178.957 176.870 -0.164 0.000 1.119 260 L CA 0.998 55.786 54.840 -0.086 0.000 0.809 260 L CB -0.641 41.395 42.059 -0.038 0.000 0.933 260 L HN 0.423 nan 8.230 nan 0.000 0.449 261 S N -2.222 113.281 115.700 -0.328 0.000 2.593 261 S HA -0.008 4.451 4.470 -0.018 0.000 0.217 261 S C 0.296 174.537 174.600 -0.599 0.000 0.966 261 S CA -0.175 57.751 58.200 -0.456 0.000 0.914 261 S CB -0.377 62.380 63.200 -0.739 0.000 0.776 261 S HN 0.456 nan 8.310 nan 0.000 0.523 262 H N 1.359 120.313 119.070 -0.194 0.000 2.448 262 H HA 0.357 4.902 4.556 -0.018 0.000 0.237 262 H C -2.192 173.118 175.328 -0.030 0.000 1.391 262 H CA -1.589 54.407 56.048 -0.086 0.000 1.477 262 H CB 1.142 30.892 29.762 -0.021 0.000 1.520 262 H HN 0.141 nan 8.280 nan 0.000 0.502 263 P HA -0.202 nan 4.420 nan 0.000 0.218 263 P C 1.164 178.489 177.300 0.042 0.000 1.148 263 P CA 1.265 64.378 63.100 0.021 0.000 0.822 263 P CB 0.528 32.224 31.700 -0.007 0.000 0.784 264 D N -0.181 120.250 120.400 0.051 0.000 2.149 264 D HA -0.208 4.421 4.640 -0.018 0.000 0.198 264 D C 1.682 178.010 176.300 0.047 0.000 0.990 264 D CA 1.200 55.226 54.000 0.043 0.000 0.839 264 D CB -0.628 40.196 40.800 0.040 0.000 0.948 264 D HN 0.135 nan 8.370 nan 0.000 0.460 265 Q N 0.093 119.948 119.800 0.092 0.000 2.096 265 Q HA 0.002 4.331 4.340 -0.018 0.000 0.197 265 Q C 2.506 178.555 176.000 0.080 0.000 0.964 265 Q CA 0.277 56.127 55.803 0.078 0.000 0.838 265 Q CB -0.671 28.179 28.738 0.187 0.000 0.906 265 Q HN 0.329 nan 8.270 nan 0.000 0.444 266 L N 1.036 122.317 121.223 0.098 0.000 2.013 266 L HA -0.153 4.176 4.340 -0.018 0.000 0.212 266 L C 2.099 178.992 176.870 0.039 0.000 1.073 266 L CA 2.334 57.212 54.840 0.064 0.000 0.753 266 L CB -0.882 41.205 42.059 0.047 0.000 0.890 266 L HN 0.142 nan 8.230 nan 0.000 0.432 267 A N -0.731 122.108 122.820 0.032 0.000 1.930 267 A HA -0.015 4.294 4.320 -0.018 0.000 0.217 267 A C 2.418 180.010 177.584 0.013 0.000 1.175 267 A CA 1.656 53.704 52.037 0.019 0.000 0.627 267 A CB -1.070 17.939 19.000 0.016 0.000 0.815 267 A HN 0.602 nan 8.150 nan 0.000 0.443 268 A N -0.725 122.101 122.820 0.009 0.000 1.929 268 A HA 0.093 4.402 4.320 -0.018 0.000 0.216 268 A C 2.081 179.663 177.584 -0.004 0.000 1.176 268 A CA 1.522 53.556 52.037 -0.004 0.000 0.628 268 A CB -0.495 18.494 19.000 -0.018 0.000 0.816 268 A HN 0.566 nan 8.150 nan 0.000 0.444 269 L N 0.122 121.347 121.223 0.003 0.000 2.005 269 L HA -0.097 4.232 4.340 -0.018 0.000 0.207 269 L C 2.435 179.310 176.870 0.009 0.000 1.072 269 L CA 1.876 56.719 54.840 0.006 0.000 0.744 269 L CB -0.648 41.423 42.059 0.020 0.000 0.895 269 L HN 0.336 nan 8.230 nan 0.000 0.433 270 R N -0.439 120.069 120.500 0.013 0.000 2.117 270 R HA -0.131 4.198 4.340 -0.018 0.000 0.243 270 R C 2.014 178.318 176.300 0.007 0.000 1.143 270 R CA 1.313 57.420 56.100 0.011 0.000 0.968 270 R CB -0.676 29.633 30.300 0.014 0.000 0.863 270 R HN 0.518 nan 8.270 nan 0.000 0.444 271 A N 0.420 123.243 122.820 0.005 0.000 2.169 271 A HA -0.062 4.248 4.320 -0.018 0.000 0.212 271 A C 0.212 177.796 177.584 -0.000 0.000 1.153 271 A CA 0.581 52.619 52.037 0.003 0.000 0.756 271 A CB 0.302 19.303 19.000 0.001 0.000 0.813 271 A HN 0.165 nan 8.150 nan 0.000 0.471 272 D N -1.174 119.226 120.400 -0.001 0.000 2.445 272 D HA 0.216 4.845 4.640 -0.018 0.000 0.236 272 D C 0.623 176.922 176.300 -0.002 0.000 1.315 272 D CA -0.376 53.622 54.000 -0.003 0.000 0.924 272 D CB 0.110 40.906 40.800 -0.007 0.000 1.447 272 D HN -0.052 nan 8.370 nan 0.000 0.532 273 M N 0.727 120.328 119.600 0.001 0.000 2.460 273 M HA -0.056 4.413 4.480 -0.018 0.000 0.263 273 M C 1.940 178.242 176.300 0.003 0.000 1.071 273 M CA 0.978 56.279 55.300 0.003 0.000 1.096 273 M CB -1.140 31.462 32.600 0.004 0.000 1.408 273 M HN 0.510 nan 8.290 nan 0.000 0.463 274 T N -2.045 112.510 114.554 0.001 0.000 3.025 274 T HA -0.050 4.290 4.350 -0.018 0.000 0.270 274 T C 1.604 176.303 174.700 -0.000 0.000 1.126 274 T CA 0.646 62.747 62.100 0.002 0.000 1.105 274 T CB -0.525 68.344 68.868 0.001 0.000 0.884 274 T HN 0.410 nan 8.240 nan 0.000 0.522 275 L N -0.142 121.078 121.223 -0.005 0.000 2.610 275 L HA 0.293 4.622 4.340 -0.018 0.000 0.232 275 L C 2.304 179.169 176.870 -0.008 0.000 1.149 275 L CA 0.060 54.892 54.840 -0.014 0.000 0.872 275 L CB -0.488 41.556 42.059 -0.025 0.000 0.992 275 L HN 0.278 nan 8.230 nan 0.000 0.447 276 L N -0.036 121.190 121.223 0.004 0.000 2.046 276 L HA -0.242 4.087 4.340 -0.018 0.000 0.208 276 L C 1.991 178.874 176.870 0.022 0.000 1.077 276 L CA 1.701 56.550 54.840 0.015 0.000 0.747 276 L CB -0.108 41.962 42.059 0.019 0.000 0.896 276 L HN 0.242 nan 8.230 nan 0.000 0.432 277 D N -0.503 119.913 120.400 0.025 0.000 2.117 277 D HA -0.122 4.507 4.640 -0.018 0.000 0.198 277 D C 2.072 178.394 176.300 0.038 0.000 0.982 277 D CA 1.341 55.366 54.000 0.041 0.000 0.828 277 D CB -0.468 40.358 40.800 0.044 0.000 0.967 277 D HN 0.470 nan 8.370 nan 0.000 0.464 278 G N 0.478 109.287 108.800 0.014 0.000 2.422 278 G HA2 -0.142 3.807 3.960 -0.018 0.000 0.218 278 G HA3 -0.142 3.807 3.960 -0.018 0.000 0.218 278 G C 1.647 176.524 174.900 -0.038 0.000 1.140 278 G CA 0.970 46.066 45.100 -0.007 0.000 0.775 278 G HN 0.378 nan 8.290 nan 0.000 0.545 279 A N 0.094 122.895 122.820 -0.032 0.000 1.930 279 A HA 0.159 4.468 4.320 -0.018 0.000 0.217 279 A C 2.531 180.127 177.584 0.021 0.000 1.175 279 A CA 1.564 53.576 52.037 -0.041 0.000 0.627 279 A CB -0.385 18.618 19.000 0.005 0.000 0.815 279 A HN 0.228 nan 8.150 nan 0.000 0.443 280 V N 0.246 120.184 119.914 0.040 0.000 2.453 280 V HA -0.150 3.959 4.120 -0.018 0.000 0.247 280 V C 2.452 178.568 176.094 0.037 0.000 1.048 280 V CA 1.838 64.174 62.300 0.061 0.000 1.049 280 V CB -0.602 31.267 31.823 0.075 0.000 0.672 280 V HN 0.490 nan 8.190 nan 0.000 0.457 281 E N 0.276 120.499 120.200 0.037 0.000 2.106 281 E HA -0.239 4.100 4.350 -0.018 0.000 0.192 281 E C 2.187 178.719 176.600 -0.112 0.000 0.984 281 E CA 1.398 57.808 56.400 0.017 0.000 0.806 281 E CB -0.139 29.631 29.700 0.116 0.000 0.750 281 E HN 0.705 nan 8.360 nan 0.000 0.458 282 E N 0.508 120.651 120.200 -0.095 0.000 2.274 282 E HA -0.066 4.274 4.350 -0.018 0.000 0.194 282 E C 1.950 178.574 176.600 0.038 0.000 0.996 282 E CA 0.628 56.938 56.400 -0.149 0.000 0.840 282 E CB -0.107 29.390 29.700 -0.338 0.000 0.772 282 E HN 0.179 nan 8.360 nan 0.000 0.491 283 M N -0.277 119.408 119.600 0.141 0.000 2.117 283 M HA -0.102 4.367 4.480 -0.018 0.000 0.262 283 M C 2.060 178.364 176.300 0.005 0.000 1.065 283 M CA 1.247 56.664 55.300 0.195 0.000 1.114 283 M CB -0.239 32.444 32.600 0.140 0.000 1.361 283 M HN 0.158 nan 8.290 nan 0.000 0.408 284 L N -0.508 120.613 121.223 -0.169 0.000 2.083 284 L HA -0.190 4.139 4.340 -0.018 0.000 0.209 284 L C 2.857 179.404 176.870 -0.538 0.000 1.083 284 L CA 1.088 55.697 54.840 -0.385 0.000 0.752 284 L CB -0.630 41.071 42.059 -0.598 0.000 0.899 284 L HN 0.328 nan 8.230 nan 0.000 0.433 285 R N -0.592 119.555 120.500 -0.588 0.000 2.075 285 R HA -0.198 4.131 4.340 -0.018 0.000 0.226 285 R C 2.336 178.391 176.300 -0.408 0.000 1.114 285 R CA 1.580 57.214 56.100 -0.777 0.000 0.972 285 R CB -0.420 29.460 30.300 -0.699 0.000 0.869 285 R HN 0.294 nan 8.270 nan 0.000 0.437 286 Y N 0.615 120.768 120.300 -0.244 0.000 2.243 286 Y HA 0.038 4.577 4.550 -0.018 0.000 0.293 286 Y C 0.521 176.399 175.900 -0.036 0.000 1.124 286 Y CA 1.186 59.230 58.100 -0.094 0.000 1.159 286 Y CB 0.616 39.146 38.460 0.116 0.000 1.008 286 Y HN -0.012 nan 8.280 nan 0.000 0.527 287 E N 0.452 120.651 120.200 -0.002 0.000 4.170 287 E HA 0.223 4.562 4.350 -0.018 0.000 0.199 287 E C -0.161 176.464 176.600 0.042 0.000 1.080 287 E CA 0.072 56.467 56.400 -0.009 0.000 1.446 287 E CB 0.255 30.006 29.700 0.086 0.000 1.170 287 E HN 0.396 nan 8.360 nan 0.000 0.429 288 G N 2.014 110.812 108.800 -0.003 0.000 2.614 288 G HA2 0.117 4.066 3.960 -0.018 0.000 0.239 288 G HA3 0.117 4.066 3.960 -0.018 0.000 0.239 288 G C -1.239 173.670 174.900 0.014 0.000 1.240 288 G CA -0.680 44.397 45.100 -0.039 0.000 0.842 288 G HN -0.017 nan 8.290 nan 0.000 0.584 289 P HA -0.029 nan 4.420 nan 0.000 0.225 289 P C 0.495 177.829 177.300 0.057 0.000 1.156 289 P CA 0.386 63.522 63.100 0.060 0.000 0.787 289 P CB 0.239 31.968 31.700 0.049 0.000 0.802 290 V N 2.036 121.958 119.914 0.013 0.000 2.339 290 V HA 0.106 4.215 4.120 -0.018 0.000 0.261 290 V C 1.904 177.998 176.094 -0.001 0.000 1.058 290 V CA 0.024 62.331 62.300 0.011 0.000 0.897 290 V CB 0.316 32.133 31.823 -0.009 0.000 1.052 290 V HN 0.054 nan 8.190 nan 0.000 0.480 291 E N 3.161 123.362 120.200 0.001 0.000 2.047 291 E HA -0.074 4.265 4.350 -0.018 0.000 0.191 291 E C 0.550 177.096 176.600 -0.089 0.000 0.987 291 E CA 0.921 57.296 56.400 -0.041 0.000 0.799 291 E CB 0.310 29.992 29.700 -0.029 0.000 0.752 291 E HN 0.644 nan 8.360 nan 0.000 0.449 292 S N -0.755 114.915 115.700 -0.050 0.000 2.547 292 S HA 0.616 5.075 4.470 -0.018 0.000 0.281 292 S C -0.820 173.761 174.600 -0.030 0.000 1.118 292 S CA -0.583 57.579 58.200 -0.064 0.000 0.947 292 S CB 1.841 65.029 63.200 -0.020 0.000 1.053 292 S HN 0.429 nan 8.310 nan 0.000 0.482 293 A N 2.117 124.907 122.820 -0.051 0.000 2.327 293 A HA 0.613 4.922 4.320 -0.018 0.000 0.255 293 A C 0.880 178.453 177.584 -0.017 0.000 1.099 293 A CA -0.266 51.746 52.037 -0.042 0.000 0.801 293 A CB -0.344 18.614 19.000 -0.070 0.000 1.062 293 A HN 0.851 nan 8.150 nan 0.000 0.496 294 T N -1.602 112.932 114.554 -0.034 0.000 2.766 294 T HA 0.380 4.719 4.350 -0.018 0.000 0.295 294 T C -0.086 174.618 174.700 0.007 0.000 1.024 294 T CA -0.256 61.834 62.100 -0.017 0.000 1.018 294 T CB -0.032 68.798 68.868 -0.063 0.000 1.002 294 T HN 0.308 nan 8.240 nan 0.000 0.532 295 Y N 1.060 121.223 120.300 -0.229 0.000 2.712 295 Y HA 0.271 4.810 4.550 -0.018 0.000 0.333 295 Y C 1.276 176.683 175.900 -0.822 0.000 1.225 295 Y CA -0.460 57.349 58.100 -0.486 0.000 1.499 295 Y CB -0.168 37.959 38.460 -0.556 0.000 1.288 295 Y HN 0.546 nan 8.280 nan 0.000 0.575 296 R N 2.792 122.881 120.500 -0.686 0.000 2.670 296 R HA 0.603 4.932 4.340 -0.018 0.000 0.289 296 R C -1.662 174.180 176.300 -0.763 0.000 0.965 296 R CA -0.750 54.951 56.100 -0.665 0.000 0.899 296 R CB 1.476 31.632 30.300 -0.241 0.000 1.173 296 R HN 0.434 nan 8.270 nan 0.000 0.456 297 F N 2.433 122.357 119.950 -0.043 0.000 2.507 297 F HA 0.388 4.905 4.527 -0.017 0.000 0.328 297 F C -2.072 173.655 175.800 -0.122 0.000 1.136 297 F CA -2.736 55.209 58.000 -0.092 0.000 0.930 297 F CB 1.862 40.768 39.000 -0.157 0.000 1.166 297 F HN 0.221 nan 8.300 nan 0.000 0.436 298 P HA 0.052 nan 4.420 nan 0.000 0.267 298 P C 0.744 177.937 177.300 -0.178 0.000 1.205 298 P CA 0.041 62.921 63.100 -0.366 0.000 0.765 298 P CB 1.135 32.560 31.700 -0.457 0.000 0.828 299 V N 2.783 122.592 119.914 -0.175 0.000 2.307 299 V HA -0.137 3.972 4.120 -0.018 0.000 0.245 299 V C 1.038 177.070 176.094 -0.104 0.000 1.045 299 V CA 1.785 64.030 62.300 -0.092 0.000 1.024 299 V CB -0.645 31.134 31.823 -0.072 0.000 0.651 299 V HN 0.564 nan 8.190 nan 0.000 0.449 300 E N -0.668 119.445 120.200 -0.145 0.000 2.281 300 E HA 0.382 4.722 4.350 -0.018 0.000 0.262 300 E C -2.634 173.858 176.600 -0.180 0.000 0.933 300 E CA -2.367 53.954 56.400 -0.131 0.000 0.809 300 E CB 1.407 31.041 29.700 -0.109 0.000 1.242 300 E HN 0.147 nan 8.360 nan 0.000 0.418 301 P HA 0.008 nan 4.420 nan 0.000 0.268 301 P C -1.071 176.100 177.300 -0.214 0.000 1.208 301 P CA 0.009 63.005 63.100 -0.174 0.000 0.777 301 P CB 0.492 32.121 31.700 -0.118 0.000 0.875 302 V N 2.401 122.157 119.914 -0.263 0.000 2.483 302 V HA 0.240 4.349 4.120 -0.018 0.000 0.297 302 V C -0.385 175.598 176.094 -0.184 0.000 1.027 302 V CA -0.479 61.669 62.300 -0.253 0.000 0.855 302 V CB 1.779 33.362 31.823 -0.399 0.000 0.995 302 V HN 0.483 nan 8.190 nan 0.000 0.424 303 D N 5.202 125.530 120.400 -0.121 0.000 2.313 303 D HA 0.369 4.999 4.640 -0.018 0.000 0.239 303 D C -0.683 175.578 176.300 -0.065 0.000 1.142 303 D CA -0.050 53.894 54.000 -0.094 0.000 0.847 303 D CB 1.061 41.822 40.800 -0.066 0.000 1.082 303 D HN 0.402 nan 8.370 nan 0.000 0.480 304 L N 3.933 125.112 121.223 -0.073 0.000 2.295 304 L HA 0.225 4.554 4.340 -0.018 0.000 0.281 304 L C -0.120 176.726 176.870 -0.039 0.000 1.018 304 L CA -0.778 54.036 54.840 -0.043 0.000 0.841 304 L CB 1.128 43.157 42.059 -0.050 0.000 1.218 304 L HN 0.364 nan 8.230 nan 0.000 0.424 305 D N 3.607 123.994 120.400 -0.022 0.000 2.686 305 D HA -0.212 4.417 4.640 -0.018 0.000 0.235 305 D C 1.218 177.509 176.300 -0.014 0.000 1.160 305 D CA 1.565 55.557 54.000 -0.013 0.000 0.645 305 D CB -0.721 40.075 40.800 -0.006 0.000 1.039 305 D HN 1.057 nan 8.370 nan 0.000 0.423 306 G N -1.845 106.943 108.800 -0.020 0.000 2.253 306 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.251 306 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.251 306 G C 0.550 175.438 174.900 -0.020 0.000 0.998 306 G CA 0.402 45.492 45.100 -0.016 0.000 0.621 306 G HN 0.548 nan 8.290 nan 0.000 0.524 307 T N 1.881 116.413 114.554 -0.035 0.000 2.729 307 T HA 0.508 4.847 4.350 -0.018 0.000 0.296 307 T C 0.387 175.019 174.700 -0.114 0.000 0.928 307 T CA -0.173 61.903 62.100 -0.039 0.000 1.045 307 T CB 2.137 70.983 68.868 -0.037 0.000 0.902 307 T HN 0.426 nan 8.240 nan 0.000 0.500 308 V N 6.076 125.932 119.914 -0.097 0.000 2.408 308 V HA 0.284 4.394 4.120 -0.018 0.000 0.267 308 V C 0.420 176.316 176.094 -0.330 0.000 1.047 308 V CA -0.539 61.668 62.300 -0.156 0.000 0.937 308 V CB 0.295 32.074 31.823 -0.073 0.000 0.999 308 V HN 0.770 nan 8.190 nan 0.000 0.472 309 I N 7.973 128.244 120.570 -0.499 0.000 2.315 309 I HA 0.318 4.478 4.170 -0.018 0.000 0.291 309 I C -2.223 173.666 176.117 -0.380 0.000 1.006 309 I CA -1.967 58.864 61.300 -0.783 0.000 1.265 309 I CB 1.525 38.952 38.000 -0.955 0.000 1.387 309 I HN 0.397 nan 8.210 nan 0.000 0.475 310 P HA 0.032 nan 4.420 nan 0.000 0.269 310 P C -0.342 176.906 177.300 -0.087 0.000 1.209 310 P CA -0.273 62.787 63.100 -0.066 0.000 0.776 310 P CB 0.566 32.303 31.700 0.062 0.000 0.876 311 A N 2.821 125.593 122.820 -0.080 0.000 2.584 311 A HA 0.354 4.663 4.320 -0.018 0.000 0.239 311 A C 1.632 179.200 177.584 -0.026 0.000 1.043 311 A CA 0.947 52.940 52.037 -0.073 0.000 0.756 311 A CB -1.556 17.408 19.000 -0.061 0.000 0.963 311 A HN 0.895 nan 8.150 nan 0.000 0.511 312 G N 2.203 110.996 108.800 -0.010 0.000 2.234 312 G HA2 -0.232 3.717 3.960 -0.018 0.000 0.260 312 G HA3 -0.232 3.717 3.960 -0.018 0.000 0.260 312 G C 0.102 175.050 174.900 0.079 0.000 0.987 312 G CA 0.554 45.660 45.100 0.010 0.000 0.625 312 G HN 0.875 nan 8.290 nan 0.000 0.532 313 D N 0.803 121.271 120.400 0.112 0.000 2.361 313 D HA 0.504 5.133 4.640 -0.018 0.000 0.239 313 D C 0.738 177.189 176.300 0.252 0.000 1.200 313 D CA 0.633 54.752 54.000 0.199 0.000 0.915 313 D CB 0.555 41.534 40.800 0.297 0.000 1.170 313 D HN 0.061 nan 8.370 nan 0.000 0.444 314 T N 0.756 115.435 114.554 0.209 0.000 2.780 314 T HA 0.420 4.759 4.350 -0.018 0.000 0.294 314 T C -0.311 174.382 174.700 -0.013 0.000 0.949 314 T CA -0.502 61.600 62.100 0.004 0.000 1.074 314 T CB 0.609 69.325 68.868 -0.253 0.000 0.910 314 T HN -0.032 nan 8.240 nan 0.000 0.501 315 V N 5.524 125.357 119.914 -0.136 0.000 2.540 315 V HA 0.479 4.588 4.120 -0.018 0.000 0.302 315 V C -0.348 175.664 176.094 -0.136 0.000 1.035 315 V CA -0.889 61.385 62.300 -0.043 0.000 0.873 315 V CB 1.711 33.537 31.823 0.005 0.000 0.992 315 V HN 0.721 nan 8.190 nan 0.000 0.428 316 L N 5.015 126.196 121.223 -0.070 0.000 2.298 316 L HA 0.541 4.870 4.340 -0.018 0.000 0.284 316 L C -0.456 176.361 176.870 -0.089 0.000 1.013 316 L CA -0.811 53.992 54.840 -0.063 0.000 0.824 316 L CB 1.853 43.906 42.059 -0.009 0.000 1.221 316 L HN 0.356 nan 8.230 nan 0.000 0.418 317 V N 4.376 124.210 119.914 -0.133 0.000 2.455 317 V HA 0.068 4.177 4.120 -0.018 0.000 0.273 317 V C 0.504 176.498 176.094 -0.167 0.000 1.045 317 V CA -0.425 61.778 62.300 -0.161 0.000 0.976 317 V CB 1.503 33.214 31.823 -0.187 0.000 0.993 317 V HN 0.435 nan 8.190 nan 0.000 0.475 318 V N 7.440 127.225 119.914 -0.215 0.000 2.276 318 V HA 0.127 4.236 4.120 -0.018 0.000 0.249 318 V C 1.371 177.283 176.094 -0.304 0.000 1.160 318 V CA -0.045 62.058 62.300 -0.328 0.000 1.042 318 V CB 0.135 31.604 31.823 -0.590 0.000 1.224 318 V HN 0.773 nan 8.190 nan 0.000 0.496 319 L N 3.025 124.092 121.223 -0.260 0.000 2.081 319 L HA -0.209 4.120 4.340 -0.018 0.000 0.212 319 L C 2.671 179.306 176.870 -0.392 0.000 1.080 319 L CA 1.866 56.504 54.840 -0.337 0.000 0.754 319 L CB -0.663 41.255 42.059 -0.235 0.000 0.893 319 L HN 0.681 nan 8.230 nan 0.000 0.433 320 A N 0.160 122.856 122.820 -0.207 0.000 1.940 320 A HA -0.296 4.013 4.320 -0.018 0.000 0.219 320 A C 1.988 179.630 177.584 0.097 0.000 1.176 320 A CA 2.271 54.310 52.037 0.004 0.000 0.631 320 A CB -0.627 18.372 19.000 -0.002 0.000 0.814 320 A HN 0.481 nan 8.150 nan 0.000 0.446 321 D N -0.813 119.550 120.400 -0.062 0.000 2.162 321 D HA 0.095 4.724 4.640 -0.018 0.000 0.203 321 D C 2.041 178.393 176.300 0.087 0.000 0.967 321 D CA 1.180 55.224 54.000 0.073 0.000 0.840 321 D CB -0.169 40.611 40.800 -0.033 0.000 0.972 321 D HN 0.324 nan 8.370 nan 0.000 0.482 322 A N -0.240 122.571 122.820 -0.015 0.000 1.917 322 A HA -0.256 4.053 4.320 -0.018 0.000 0.219 322 A C 1.820 179.621 177.584 0.363 0.000 1.182 322 A CA 1.858 53.968 52.037 0.122 0.000 0.633 322 A CB -1.167 17.782 19.000 -0.085 0.000 0.819 322 A HN 0.534 nan 8.150 nan 0.000 0.448 323 H N -1.828 117.377 119.070 0.225 0.000 2.547 323 H HA 0.097 4.642 4.556 -0.018 0.000 0.272 323 H C 1.180 176.523 175.328 0.025 0.000 0.989 323 H CA 0.214 56.289 56.048 0.044 0.000 1.214 323 H CB 0.307 29.978 29.762 -0.152 0.000 1.389 323 H HN 0.200 nan 8.280 nan 0.000 0.577 324 R N 0.561 121.182 120.500 0.203 0.000 2.427 324 R HA 0.124 4.453 4.340 -0.018 0.000 0.262 324 R C -0.088 176.276 176.300 0.107 0.000 0.943 324 R CA 0.012 56.158 56.100 0.076 0.000 1.081 324 R CB -0.135 30.206 30.300 0.068 0.000 1.166 324 R HN 0.050 nan 8.270 nan 0.000 0.534 325 T N 3.944 118.634 114.554 0.227 0.000 2.727 325 T HA 0.113 4.452 4.350 -0.018 0.000 0.295 325 T C -1.545 173.213 174.700 0.096 0.000 0.915 325 T CA -1.236 60.962 62.100 0.163 0.000 1.066 325 T CB 1.565 70.557 68.868 0.206 0.000 0.891 325 T HN 0.035 nan 8.240 nan 0.000 0.516 326 P HA -0.066 nan 4.420 nan 0.000 0.217 326 P C 1.073 178.352 177.300 -0.036 0.000 1.150 326 P CA 0.961 64.062 63.100 0.002 0.000 0.832 326 P CB 0.391 32.092 31.700 0.001 0.000 0.787 327 E N -0.511 119.665 120.200 -0.041 0.000 2.204 327 E HA -0.171 4.168 4.350 -0.018 0.000 0.195 327 E C 2.198 178.687 176.600 -0.184 0.000 0.990 327 E CA 1.044 57.397 56.400 -0.079 0.000 0.821 327 E CB -0.479 29.192 29.700 -0.048 0.000 0.750 327 E HN 0.089 nan 8.360 nan 0.000 0.477 328 R N -0.917 119.415 120.500 -0.280 0.000 2.146 328 R HA 0.194 4.523 4.340 -0.018 0.000 0.206 328 R C -0.329 175.473 176.300 -0.829 0.000 1.049 328 R CA 0.557 56.259 56.100 -0.663 0.000 1.029 328 R CB 0.380 30.053 30.300 -1.046 0.000 0.949 328 R HN 0.046 nan 8.270 nan 0.000 0.471 329 F N 1.788 121.654 119.950 -0.140 0.000 2.564 329 F HA 0.450 4.966 4.527 -0.018 0.000 0.368 329 F C -2.154 173.594 175.800 -0.088 0.000 1.127 329 F CA -2.768 55.170 58.000 -0.104 0.000 1.170 329 F CB 1.715 40.674 39.000 -0.069 0.000 1.397 329 F HN -0.123 nan 8.300 nan 0.000 0.493 330 P HA -0.032 nan 4.420 nan 0.000 0.265 330 P C 0.025 177.334 177.300 0.014 0.000 1.193 330 P CA 0.479 63.580 63.100 0.001 0.000 0.765 330 P CB 0.503 32.192 31.700 -0.019 0.000 0.823 331 D N 3.045 123.446 120.400 0.001 0.000 2.705 331 D HA -0.127 4.502 4.640 -0.018 0.000 0.240 331 D C -1.176 175.113 176.300 -0.018 0.000 1.137 331 D CA 0.233 54.235 54.000 0.004 0.000 0.677 331 D CB -0.580 40.228 40.800 0.014 0.000 1.049 331 D HN 0.274 nan 8.370 nan 0.000 0.427 332 P HA -0.163 nan 4.420 nan 0.000 0.219 332 P C 1.066 178.273 177.300 -0.155 0.000 1.146 332 P CA 1.150 64.164 63.100 -0.144 0.000 0.808 332 P CB -0.015 31.509 31.700 -0.293 0.000 0.779 333 H N -1.437 117.683 119.070 0.083 0.000 2.539 333 H HA 0.151 4.696 4.556 -0.018 0.000 0.267 333 H C 1.139 176.593 175.328 0.210 0.000 0.982 333 H CA 0.034 56.155 56.048 0.122 0.000 1.146 333 H CB 0.031 29.830 29.762 0.061 0.000 1.382 333 H HN 0.166 nan 8.280 nan 0.000 0.577 334 R N 0.861 121.467 120.500 0.178 0.000 2.340 334 R HA 0.066 4.395 4.340 -0.018 0.000 0.300 334 R C -0.931 175.320 176.300 -0.082 0.000 1.069 334 R CA -0.525 55.620 56.100 0.074 0.000 0.984 334 R CB 0.204 30.516 30.300 0.020 0.000 1.003 334 R HN -0.097 nan 8.270 nan 0.000 0.459 335 F N 5.031 124.640 119.950 -0.569 0.000 2.434 335 F HA 0.189 4.705 4.527 -0.018 0.000 0.358 335 F C -0.768 174.731 175.800 -0.503 0.000 1.136 335 F CA -0.460 56.989 58.000 -0.918 0.000 1.157 335 F CB 0.577 38.495 39.000 -1.804 0.000 1.167 335 F HN 0.514 nan 8.300 nan 0.000 0.539 336 D N 6.774 126.703 120.400 -0.786 0.000 2.473 336 D HA 0.126 4.755 4.640 -0.018 0.000 0.253 336 D C 0.917 176.850 176.300 -0.612 0.000 1.233 336 D CA -0.509 53.148 54.000 -0.571 0.000 0.908 336 D CB 0.679 41.310 40.800 -0.281 0.000 1.170 336 D HN 0.586 nan 8.370 nan 0.000 0.558 337 I N 0.686 120.875 120.570 -0.636 0.000 3.010 337 I HA -0.002 4.157 4.170 -0.018 0.000 0.271 337 I C 0.971 176.938 176.117 -0.249 0.000 1.293 337 I CA 0.576 61.597 61.300 -0.464 0.000 1.452 337 I CB 0.070 37.871 38.000 -0.332 0.000 1.082 337 I HN 0.108 nan 8.210 nan 0.000 0.484 338 R N 1.472 121.847 120.500 -0.208 0.000 2.432 338 R HA 0.219 4.548 4.340 -0.018 0.000 0.260 338 R C 0.544 176.785 176.300 -0.098 0.000 0.935 338 R CA -0.410 55.617 56.100 -0.123 0.000 1.080 338 R CB 0.218 30.460 30.300 -0.096 0.000 1.155 338 R HN 0.516 nan 8.270 nan 0.000 0.531 339 R N 0.940 121.367 120.500 -0.123 0.000 2.863 339 R HA 0.034 4.363 4.340 -0.018 0.000 0.273 339 R C -0.315 175.973 176.300 -0.020 0.000 1.057 339 R CA -0.368 55.692 56.100 -0.067 0.000 1.191 339 R CB 0.268 30.530 30.300 -0.064 0.000 1.104 339 R HN -0.265 nan 8.270 nan 0.000 0.519 340 D N 0.669 121.079 120.400 0.016 0.000 2.325 340 D HA 0.015 4.644 4.640 -0.018 0.000 0.251 340 D C 0.336 176.709 176.300 0.122 0.000 1.196 340 D CA -0.151 53.874 54.000 0.042 0.000 0.866 340 D CB 1.219 42.029 40.800 0.017 0.000 1.101 340 D HN 0.658 nan 8.370 nan 0.000 0.476 341 T N 0.821 115.455 114.554 0.134 0.000 3.069 341 T HA 0.375 4.714 4.350 -0.018 0.000 0.252 341 T C 0.917 175.805 174.700 0.314 0.000 1.053 341 T CA -0.146 62.099 62.100 0.242 0.000 0.964 341 T CB 0.041 69.012 68.868 0.173 0.000 1.005 341 T HN 0.418 nan 8.240 nan 0.000 0.532 342 A N 0.874 123.804 122.820 0.183 0.000 2.567 342 A HA 0.501 4.810 4.320 -0.018 0.000 0.240 342 A C 1.680 179.349 177.584 0.142 0.000 1.053 342 A CA 0.398 52.507 52.037 0.121 0.000 0.755 342 A CB -1.107 17.925 19.000 0.054 0.000 0.978 342 A HN 1.526 nan 8.150 nan 0.000 0.507 343 G N 1.653 110.522 108.800 0.115 0.000 2.157 343 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.239 343 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.239 343 G C 0.280 175.435 174.900 0.425 0.000 0.982 343 G CA 0.386 45.601 45.100 0.192 0.000 0.650 343 G HN 1.844 nan 8.290 nan 0.000 0.527 344 H N -0.377 118.977 119.070 0.472 0.000 2.730 344 H HA 0.467 5.012 4.556 -0.018 0.000 0.376 344 H C 0.739 176.367 175.328 0.500 0.000 1.299 344 H CA 0.305 56.658 56.048 0.509 0.000 1.447 344 H CB 0.715 30.474 29.762 -0.004 0.000 1.493 344 H HN 0.203 nan 8.280 nan 0.000 0.619 345 L N 1.170 122.929 121.223 0.893 0.000 3.168 345 L HA 0.269 4.598 4.340 -0.018 0.000 0.277 345 L C 1.982 179.118 176.870 0.444 0.000 1.245 345 L CA 0.087 55.225 54.840 0.496 0.000 1.035 345 L CB 0.367 42.545 42.059 0.198 0.000 1.399 345 L HN 0.744 nan 8.230 nan 0.000 0.580 346 A N 0.016 123.190 122.820 0.591 0.000 2.015 346 A HA -0.034 4.275 4.320 -0.018 0.000 0.219 346 A C 1.668 179.154 177.584 -0.163 0.000 1.163 346 A CA 1.432 53.539 52.037 0.116 0.000 0.646 346 A CB -0.397 18.435 19.000 -0.280 0.000 0.806 346 A HN 0.462 nan 8.150 nan 0.000 0.448 347 F N -1.072 118.950 119.950 0.120 0.000 2.653 347 F HA 0.404 4.919 4.527 -0.019 0.000 0.304 347 F C 1.524 177.154 175.800 -0.283 0.000 1.092 347 F CA 0.400 58.268 58.000 -0.221 0.000 1.279 347 F CB 0.487 39.159 39.000 -0.546 0.000 1.044 347 F HN 0.483 nan 8.300 nan 0.000 0.564 348 G N 0.626 109.519 108.800 0.154 0.000 2.545 348 G HA2 -0.119 3.831 3.960 -0.018 0.000 0.216 348 G HA3 -0.119 3.831 3.960 -0.018 0.000 0.216 348 G C -1.402 173.774 174.900 0.461 0.000 1.314 348 G CA -0.380 44.842 45.100 0.202 0.000 0.906 348 G HN 0.562 nan 8.290 nan 0.000 0.563 349 H N -1.002 118.255 119.070 0.311 0.000 3.120 349 H HA 0.662 5.208 4.556 -0.018 0.000 0.314 349 H C 0.402 175.832 175.328 0.170 0.000 1.151 349 H CA 1.919 58.139 56.048 0.287 0.000 1.404 349 H CB 0.958 30.803 29.762 0.137 0.000 2.031 349 H HN 2.733 nan 8.280 nan 0.000 0.513 350 G N 2.388 110.870 108.800 -0.530 0.000 2.451 350 G HA2 -0.198 3.751 3.960 -0.018 0.000 0.208 350 G HA3 -0.198 3.751 3.960 -0.018 0.000 0.208 350 G C 1.142 175.959 174.900 -0.139 0.000 1.248 350 G CA 0.081 44.933 45.100 -0.414 0.000 0.989 350 G HN 1.326 nan 8.290 nan 0.000 0.559 351 I N -2.319 118.148 120.570 -0.172 0.000 2.830 351 I HA 0.152 4.311 4.170 -0.018 0.000 0.263 351 I C 1.554 177.510 176.117 -0.267 0.000 1.230 351 I CA 1.532 62.702 61.300 -0.216 0.000 1.480 351 I CB -0.268 37.512 38.000 -0.366 0.000 1.095 351 I HN 0.448 nan 8.210 nan 0.000 0.455 352 H N 0.799 119.840 119.070 -0.048 0.000 2.517 352 H HA 0.196 4.741 4.556 -0.019 0.000 0.282 352 H C 0.032 175.432 175.328 0.120 0.000 1.023 352 H CA -0.479 55.584 56.048 0.024 0.000 1.169 352 H CB -0.140 29.595 29.762 -0.044 0.000 1.454 352 H HN 0.335 nan 8.280 nan 0.000 0.556 353 F N 2.084 122.084 119.950 0.083 0.000 2.612 353 F HA -0.063 4.454 4.527 -0.018 0.000 0.389 353 F C 0.872 176.729 175.800 0.095 0.000 1.055 353 F CA -0.489 57.571 58.000 0.100 0.000 1.232 353 F CB 0.292 39.329 39.000 0.063 0.000 1.044 353 F HN 0.123 nan 8.300 nan 0.000 0.560 354 C N 8.963 128.013 119.300 -0.417 0.000 1.912 354 C HA -0.142 4.307 4.460 -0.018 0.000 0.414 354 C C 1.978 176.843 174.990 -0.208 0.000 1.545 354 C CA 0.181 59.019 59.018 -0.299 0.000 1.468 354 C CB -1.921 25.660 27.740 -0.264 0.000 2.697 354 C HN 0.978 nan 8.230 nan 0.000 0.597 355 I N 4.671 125.168 120.570 -0.121 0.000 2.761 355 I HA 0.088 4.247 4.170 -0.018 0.000 0.261 355 I C 2.010 177.984 176.117 -0.239 0.000 1.198 355 I CA 1.528 62.745 61.300 -0.138 0.000 1.482 355 I CB -0.133 37.748 38.000 -0.199 0.000 1.100 355 I HN 0.901 nan 8.210 nan 0.000 0.445 356 G N -0.270 108.373 108.800 -0.262 0.000 3.088 356 G HA2 0.093 4.043 3.960 -0.018 0.000 0.212 356 G HA3 0.093 4.043 3.960 -0.018 0.000 0.212 356 G C 1.513 176.326 174.900 -0.146 0.000 1.173 356 G CA 0.493 45.483 45.100 -0.185 0.000 0.779 356 G HN 0.464 nan 8.290 nan 0.000 0.540 357 A N 1.684 124.291 122.820 -0.355 0.000 1.930 357 A HA 0.104 4.413 4.320 -0.018 0.000 0.217 357 A C 0.556 177.942 177.584 -0.330 0.000 1.175 357 A CA 1.342 52.913 52.037 -0.777 0.000 0.627 357 A CB -0.719 17.404 19.000 -1.461 0.000 0.815 357 A HN 0.332 nan 8.150 nan 0.000 0.443 358 P HA -0.093 nan 4.420 nan 0.000 0.216 358 P C 1.629 178.958 177.300 0.048 0.000 1.153 358 P CA 0.552 63.652 63.100 -0.001 0.000 0.844 358 P CB -0.016 31.712 31.700 0.047 0.000 0.787 359 L N 0.040 121.317 121.223 0.089 0.000 2.017 359 L HA -0.136 4.193 4.340 -0.018 0.000 0.208 359 L C 2.238 179.170 176.870 0.105 0.000 1.073 359 L CA 2.151 57.062 54.840 0.119 0.000 0.745 359 L CB -1.599 40.582 42.059 0.204 0.000 0.894 359 L HN -0.120 nan 8.230 nan 0.000 0.432 360 A N -0.565 122.318 122.820 0.105 0.000 1.908 360 A HA -0.248 4.061 4.320 -0.018 0.000 0.218 360 A C 2.424 180.109 177.584 0.168 0.000 1.181 360 A CA 1.971 54.105 52.037 0.162 0.000 0.627 360 A CB -0.569 18.599 19.000 0.280 0.000 0.818 360 A HN 0.507 nan 8.150 nan 0.000 0.445 361 R N -1.251 119.343 120.500 0.157 0.000 2.081 361 R HA -0.086 4.243 4.340 -0.018 0.000 0.235 361 R C 2.143 178.505 176.300 0.103 0.000 1.131 361 R CA 1.348 57.538 56.100 0.151 0.000 0.960 361 R CB -0.537 29.849 30.300 0.143 0.000 0.856 361 R HN 0.512 nan 8.270 nan 0.000 0.436 362 L N 1.591 122.864 121.223 0.083 0.000 1.976 362 L HA -0.190 4.140 4.340 -0.018 0.000 0.209 362 L C 1.765 178.672 176.870 0.062 0.000 1.071 362 L CA 1.899 56.778 54.840 0.065 0.000 0.746 362 L CB -0.363 41.730 42.059 0.057 0.000 0.890 362 L HN 0.109 nan 8.230 nan 0.000 0.432 363 E N -0.320 119.921 120.200 0.069 0.000 2.058 363 E HA -0.244 4.095 4.350 -0.018 0.000 0.194 363 E C 2.167 178.800 176.600 0.055 0.000 0.997 363 E CA 1.332 57.768 56.400 0.060 0.000 0.801 363 E CB -0.441 29.299 29.700 0.066 0.000 0.746 363 E HN 0.670 nan 8.360 nan 0.000 0.450 364 A N 1.284 124.146 122.820 0.070 0.000 1.902 364 A HA -0.192 4.117 4.320 -0.018 0.000 0.217 364 A C 2.072 179.689 177.584 0.054 0.000 1.181 364 A CA 1.446 53.520 52.037 0.062 0.000 0.623 364 A CB -0.379 18.670 19.000 0.082 0.000 0.818 364 A HN 0.067 nan 8.150 nan 0.000 0.443 365 R N -0.637 119.899 120.500 0.060 0.000 2.092 365 R HA 0.051 4.380 4.340 -0.018 0.000 0.231 365 R C 1.921 178.241 176.300 0.034 0.000 1.119 365 R CA 1.414 57.544 56.100 0.050 0.000 0.970 365 R CB -0.363 29.969 30.300 0.053 0.000 0.864 365 R HN 0.570 nan 8.270 nan 0.000 0.440 366 I N 0.237 120.827 120.570 0.032 0.000 2.286 366 I HA -0.187 3.972 4.170 -0.018 0.000 0.245 366 I C 2.536 178.660 176.117 0.011 0.000 1.104 366 I CA 0.943 62.255 61.300 0.020 0.000 1.397 366 I CB -0.380 37.633 38.000 0.021 0.000 1.072 366 I HN 0.180 nan 8.210 nan 0.000 0.417 367 A N 0.732 123.560 122.820 0.014 0.000 1.865 367 A HA -0.169 4.140 4.320 -0.018 0.000 0.217 367 A C 2.429 180.011 177.584 -0.002 0.000 1.191 367 A CA 1.929 53.968 52.037 0.003 0.000 0.623 367 A CB -1.053 17.952 19.000 0.007 0.000 0.826 367 A HN 0.216 nan 8.150 nan 0.000 0.444 368 V N 0.076 119.996 119.914 0.010 0.000 2.295 368 V HA -0.277 3.832 4.120 -0.018 0.000 0.246 368 V C 2.675 178.771 176.094 0.003 0.000 1.049 368 V CA 2.390 64.696 62.300 0.011 0.000 1.024 368 V CB -0.855 30.985 31.823 0.029 0.000 0.648 368 V HN 0.673 nan 8.190 nan 0.000 0.447 369 R N 0.165 120.669 120.500 0.006 0.000 2.083 369 R HA -0.198 4.131 4.340 -0.018 0.000 0.237 369 R C 2.326 178.617 176.300 -0.014 0.000 1.137 369 R CA 1.800 57.901 56.100 0.001 0.000 0.951 369 R CB -0.518 29.785 30.300 0.005 0.000 0.851 369 R HN 0.487 nan 8.270 nan 0.000 0.434 370 A N 1.138 123.947 122.820 -0.020 0.000 1.865 370 A HA -0.176 4.133 4.320 -0.018 0.000 0.217 370 A C 2.229 179.776 177.584 -0.062 0.000 1.191 370 A CA 1.564 53.578 52.037 -0.038 0.000 0.623 370 A CB -0.711 18.264 19.000 -0.040 0.000 0.826 370 A HN 0.372 nan 8.150 nan 0.000 0.444 371 L N -0.887 120.297 121.223 -0.064 0.000 2.079 371 L HA -0.194 4.135 4.340 -0.018 0.000 0.210 371 L C 2.508 179.336 176.870 -0.069 0.000 1.081 371 L CA 1.092 55.878 54.840 -0.090 0.000 0.752 371 L CB -0.462 41.557 42.059 -0.067 0.000 0.896 371 L HN 0.376 nan 8.230 nan 0.000 0.433 372 L N -1.063 120.138 121.223 -0.036 0.000 2.131 372 L HA -0.106 4.223 4.340 -0.018 0.000 0.206 372 L C 2.387 179.244 176.870 -0.021 0.000 1.087 372 L CA 0.908 55.737 54.840 -0.018 0.000 0.767 372 L CB -0.288 41.770 42.059 -0.002 0.000 0.917 372 L HN 0.222 nan 8.230 nan 0.000 0.441 373 E N -0.018 120.166 120.200 -0.027 0.000 2.216 373 E HA -0.087 4.252 4.350 -0.018 0.000 0.192 373 E C 1.814 178.393 176.600 -0.037 0.000 0.988 373 E CA 0.639 57.025 56.400 -0.024 0.000 0.834 373 E CB 0.247 29.936 29.700 -0.019 0.000 0.772 373 E HN 0.426 nan 8.360 nan 0.000 0.479 374 R N -0.764 119.696 120.500 -0.067 0.000 2.404 374 R HA 0.221 4.550 4.340 -0.018 0.000 0.237 374 R C -0.025 176.188 176.300 -0.144 0.000 0.907 374 R CA -0.060 55.985 56.100 -0.092 0.000 1.063 374 R CB 0.852 31.085 30.300 -0.112 0.000 1.134 374 R HN -0.006 nan 8.270 nan 0.000 0.529 375 C N 3.392 122.605 119.300 -0.145 0.000 2.250 375 C HA 0.384 4.833 4.460 -0.018 0.000 0.319 375 C C -2.413 172.580 174.990 0.004 0.000 1.124 375 C CA -2.127 56.799 59.018 -0.154 0.000 1.527 375 C CB 0.572 28.170 27.740 -0.237 0.000 2.001 375 C HN 0.125 nan 8.230 nan 0.000 0.435 376 P HA 0.290 nan 4.420 nan 0.000 0.276 376 P C -0.127 177.242 177.300 0.114 0.000 1.235 376 P CA 0.693 63.836 63.100 0.073 0.000 0.772 376 P CB 0.424 32.169 31.700 0.074 0.000 0.871 377 D N -0.793 119.657 120.400 0.082 0.000 2.981 377 D HA -0.168 4.461 4.640 -0.018 0.000 0.223 377 D C 0.063 176.430 176.300 0.111 0.000 1.151 377 D CA 0.539 54.588 54.000 0.082 0.000 0.827 377 D CB -1.856 38.988 40.800 0.074 0.000 1.101 377 D HN 0.286 nan 8.370 nan 0.000 0.426 378 L N -0.070 121.225 121.223 0.119 0.000 2.559 378 L HA 0.344 4.673 4.340 -0.018 0.000 0.282 378 L C 0.303 177.236 176.870 0.105 0.000 1.232 378 L CA 0.757 55.684 54.840 0.145 0.000 0.885 378 L CB 0.355 42.467 42.059 0.090 0.000 1.131 378 L HN 0.246 nan 8.230 nan 0.000 0.498 379 A N 5.088 127.980 122.820 0.120 0.000 2.587 379 A HA 0.639 4.948 4.320 -0.018 0.000 0.293 379 A C -0.968 176.662 177.584 0.077 0.000 1.087 379 A CA -0.880 51.201 52.037 0.073 0.000 0.692 379 A CB 0.709 19.739 19.000 0.050 0.000 1.291 379 A HN 0.717 nan 8.150 nan 0.000 0.407 380 L N 0.644 121.898 121.223 0.052 0.000 2.473 380 L HA 0.261 4.590 4.340 -0.018 0.000 0.268 380 L C 0.280 177.174 176.870 0.040 0.000 1.215 380 L CA 0.116 54.991 54.840 0.059 0.000 0.823 380 L CB 0.410 42.507 42.059 0.064 0.000 1.099 380 L HN 0.814 nan 8.230 nan 0.000 0.483 381 D N 1.339 121.758 120.400 0.032 0.000 2.945 381 D HA 0.377 5.006 4.640 -0.018 0.000 0.366 381 D C -0.875 175.423 176.300 -0.003 0.000 1.352 381 D CA 0.074 54.079 54.000 0.008 0.000 0.810 381 D CB 0.701 41.502 40.800 0.001 0.000 1.170 381 D HN 0.201 nan 8.370 nan 0.000 0.461 382 V N -0.370 119.546 119.914 0.003 0.000 3.258 382 V HA 0.720 4.829 4.120 -0.018 0.000 0.298 382 V C -1.740 174.359 176.094 0.008 0.000 1.489 382 V CA -0.357 61.938 62.300 -0.009 0.000 1.062 382 V CB 2.004 33.807 31.823 -0.033 0.000 1.116 382 V HN 0.234 nan 8.190 nan 0.000 0.464 383 S N 1.757 117.459 115.700 0.003 0.000 2.538 383 S HA 0.652 5.111 4.470 -0.018 0.000 0.288 383 S C -2.306 172.313 174.600 0.031 0.000 1.108 383 S CA -1.186 57.028 58.200 0.023 0.000 0.971 383 S CB 1.678 64.885 63.200 0.010 0.000 1.041 383 S HN 0.588 nan 8.310 nan 0.000 0.483 384 P HA -0.234 nan 4.420 nan 0.000 0.226 384 P C 1.674 178.997 177.300 0.039 0.000 1.154 384 P CA 2.370 65.535 63.100 0.109 0.000 0.901 384 P CB -0.440 31.351 31.700 0.152 0.000 0.788 385 G N -1.125 107.691 108.800 0.027 0.000 2.432 385 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.219 385 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.219 385 G C 1.633 176.523 174.900 -0.016 0.000 1.135 385 G CA 1.320 46.427 45.100 0.012 0.000 0.767 385 G HN 0.462 nan 8.290 nan 0.000 0.550 386 E N 0.174 120.351 120.200 -0.037 0.000 2.447 386 E HA 0.444 4.783 4.350 -0.018 0.000 0.195 386 E C 1.166 177.692 176.600 -0.123 0.000 1.028 386 E CA -0.358 56.004 56.400 -0.063 0.000 0.876 386 E CB -0.174 29.494 29.700 -0.053 0.000 0.885 386 E HN 0.425 nan 8.360 nan 0.000 0.500 387 L N 0.823 121.942 121.223 -0.173 0.000 2.485 387 L HA 0.272 4.601 4.340 -0.018 0.000 0.275 387 L C -0.289 176.371 176.870 -0.350 0.000 1.207 387 L CA -0.224 54.407 54.840 -0.349 0.000 0.855 387 L CB 1.452 43.200 42.059 -0.519 0.000 1.114 387 L HN 0.128 nan 8.230 nan 0.000 0.485 388 V N 2.343 121.981 119.914 -0.459 0.000 2.443 388 V HA 0.259 4.368 4.120 -0.018 0.000 0.293 388 V C -0.898 174.895 176.094 -0.502 0.000 1.021 388 V CA -0.537 61.561 62.300 -0.337 0.000 0.848 388 V CB 1.532 33.239 31.823 -0.194 0.000 0.998 388 V HN 0.575 nan 8.190 nan 0.000 0.424 389 W N 5.223 126.363 121.300 -0.266 0.000 2.331 389 W HA 0.541 5.189 4.660 -0.019 0.000 0.306 389 W C 0.054 176.425 176.519 -0.246 0.000 1.162 389 W CA -0.677 56.467 57.345 -0.334 0.000 1.232 389 W CB 0.390 29.712 29.460 -0.231 0.000 1.235 389 W HN 0.636 nan 8.180 nan 0.000 0.479 390 Y N 2.844 123.183 120.300 0.064 0.000 2.702 390 Y HA 0.064 4.604 4.550 -0.017 0.000 0.336 390 Y C -1.058 174.902 175.900 0.101 0.000 1.235 390 Y CA -2.667 55.431 58.100 -0.002 0.000 1.492 390 Y CB -0.451 37.863 38.460 -0.243 0.000 1.308 390 Y HN 0.339 nan 8.280 nan 0.000 0.589 391 P HA -0.125 nan 4.420 nan 0.000 0.230 391 P C -0.163 177.271 177.300 0.223 0.000 1.158 391 P CA 0.473 63.699 63.100 0.209 0.000 0.769 391 P CB 0.146 31.950 31.700 0.173 0.000 0.807 392 N N 2.317 121.183 118.700 0.277 0.000 2.301 392 N HA -0.068 4.661 4.740 -0.018 0.000 0.267 392 N C -1.067 174.560 175.510 0.195 0.000 1.304 392 N CA -0.786 52.407 53.050 0.239 0.000 0.851 392 N CB 0.521 39.178 38.487 0.284 0.000 1.070 392 N HN 0.095 nan 8.380 nan 0.000 0.483 393 P HA -0.081 nan 4.420 nan 0.000 0.231 393 P C 1.341 178.725 177.300 0.139 0.000 1.168 393 P CA 0.838 64.057 63.100 0.199 0.000 0.779 393 P CB 0.336 32.175 31.700 0.232 0.000 0.844 394 M N -1.089 118.584 119.600 0.121 0.000 2.160 394 M HA 0.069 4.539 4.480 -0.018 0.000 0.264 394 M C 0.683 177.031 176.300 0.080 0.000 1.073 394 M CA 1.249 56.597 55.300 0.081 0.000 1.142 394 M CB 0.227 32.861 32.600 0.057 0.000 1.358 394 M HN -0.276 nan 8.290 nan 0.000 0.422 395 I N 0.941 121.593 120.570 0.137 0.000 2.392 395 I HA 0.238 4.397 4.170 -0.018 0.000 0.295 395 I C -0.207 176.054 176.117 0.240 0.000 0.985 395 I CA -0.448 60.971 61.300 0.199 0.000 1.221 395 I CB 1.530 39.701 38.000 0.285 0.000 1.366 395 I HN 0.127 nan 8.210 nan 0.000 0.467 396 R N 4.151 124.771 120.500 0.199 0.000 2.215 396 R HA 0.647 4.976 4.340 -0.018 0.000 0.337 396 R C -0.579 175.947 176.300 0.375 0.000 1.010 396 R CA -0.239 55.973 56.100 0.187 0.000 0.871 396 R CB 0.832 31.146 30.300 0.025 0.000 1.134 396 R HN 0.848 nan 8.270 nan 0.000 0.477 397 G N 3.189 112.281 108.800 0.486 0.000 2.718 397 G HA2 0.432 4.381 3.960 -0.018 0.000 0.295 397 G HA3 0.432 4.381 3.960 -0.018 0.000 0.295 397 G C -1.578 172.952 174.900 -0.616 0.000 1.421 397 G CA -0.807 44.418 45.100 0.208 0.000 0.902 397 G HN 0.428 nan 8.290 nan 0.000 0.501 398 L N 1.406 122.148 121.223 -0.803 0.000 2.379 398 L HA 0.396 4.725 4.340 -0.018 0.000 0.269 398 L C 1.503 177.848 176.870 -0.876 0.000 1.084 398 L CA -1.082 53.128 54.840 -1.050 0.000 0.802 398 L CB 1.607 43.101 42.059 -0.941 0.000 1.175 398 L HN 0.420 nan 8.230 nan 0.000 0.448 399 K N 1.405 121.389 120.400 -0.693 0.000 2.097 399 K HA 0.129 4.438 4.320 -0.018 0.000 0.205 399 K C 0.208 176.753 176.600 -0.091 0.000 1.050 399 K CA 0.742 56.874 56.287 -0.257 0.000 0.938 399 K CB 0.133 32.525 32.500 -0.180 0.000 0.718 399 K HN 0.705 nan 8.250 nan 0.000 0.442 400 A N 0.217 122.916 122.820 -0.202 0.000 2.604 400 A HA 0.569 4.878 4.320 -0.018 0.000 0.295 400 A C -1.851 175.621 177.584 -0.188 0.000 1.067 400 A CA -0.713 51.258 52.037 -0.110 0.000 0.683 400 A CB 1.313 20.276 19.000 -0.062 0.000 1.281 400 A HN 0.066 nan 8.150 nan 0.000 0.407 401 L N 1.995 123.154 121.223 -0.107 0.000 2.417 401 L HA 0.534 4.863 4.340 -0.018 0.000 0.259 401 L C -2.729 174.127 176.870 -0.023 0.000 1.023 401 L CA -1.593 53.185 54.840 -0.104 0.000 0.901 401 L CB 1.578 43.581 42.059 -0.094 0.000 1.227 401 L HN 0.334 nan 8.230 nan 0.000 0.454 402 P HA 0.296 nan 4.420 nan 0.000 0.271 402 P C -0.747 176.585 177.300 0.052 0.000 1.226 402 P CA 0.179 63.290 63.100 0.018 0.000 0.765 402 P CB 0.524 32.219 31.700 -0.007 0.000 0.835 403 I N 1.147 121.781 120.570 0.107 0.000 2.957 403 I HA 0.828 4.987 4.170 -0.018 0.000 0.310 403 I C -0.326 175.902 176.117 0.184 0.000 1.063 403 I CA -1.383 60.013 61.300 0.160 0.000 1.033 403 I CB 2.667 40.791 38.000 0.206 0.000 1.230 403 I HN 0.253 nan 8.210 nan 0.000 0.447 404 R N 2.075 122.689 120.500 0.189 0.000 2.710 404 R HA 0.695 5.024 4.340 -0.018 0.000 0.270 404 R C -2.355 174.072 176.300 0.212 0.000 1.021 404 R CA -0.681 55.420 56.100 0.002 0.000 0.889 404 R CB 1.665 31.880 30.300 -0.141 0.000 1.243 404 R HN 1.013 nan 8.270 nan 0.000 0.464 405 W N 0.264 121.564 121.300 0.001 0.000 3.003 405 W HA 0.600 5.249 4.660 -0.018 0.000 0.362 405 W C -0.734 175.786 176.519 0.001 0.000 1.213 405 W CA -1.399 55.947 57.345 0.002 0.000 1.157 405 W CB 0.522 29.984 29.460 0.004 0.000 1.493 405 W HN 0.908 nan 8.180 nan 0.000 0.589 406 R N 0.000 120.626 120.500 0.209 0.000 2.786 406 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 406 R CA 0.000 56.152 56.100 0.086 0.000 0.921 406 R CB 0.000 30.356 30.300 0.093 0.000 0.687 406 R HN 0.000 nan 8.270 nan 0.000 0.535