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 3hav_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVNLDAEIYE HLNKQIKINE LRYLSSGDDS DTFLCNEQYV VKVPKRDSVR DATA SEQUENCE ISQKREFELY RFLENCKLSY QIPAVVYQSD RFNIMKYIKG ERITYEQYHK DATA SEQUENCE LSEKEKDALA YDEATFLKEL HSIEIDCSVS LFSDALVNKK DKFLQDKKLL DATA SEQUENCE ISILEKEQLL TDEMLEHIET IYENILNNAV LFKYTPCLVH NDFSANNMIF DATA SEQUENCE RNNRLFGVID FGDFNVGDPD NDFLCLLDCS TDDFGKEFGR KVLKYYQHKA DATA SEQUENCE PEVAERKAEL NDVYWSIDQI IYGYEXXDRE MLIKGVSELL QTQAEMFIF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N -0.930 119.024 119.914 0.068 0.000 2.913 2 V HA 0.105 4.225 4.120 0.001 0.000 0.425 2 V C -1.394 174.775 176.094 0.125 0.000 0.684 2 V CA -0.426 61.972 62.300 0.162 0.000 1.956 2 V CB -1.484 30.500 31.823 0.269 0.000 2.454 2 V HN 0.684 nan 8.190 nan 0.000 0.485 3 N N 4.098 122.905 118.700 0.179 0.000 2.452 3 N HA 0.605 5.345 4.740 0.001 0.000 0.266 3 N C -0.566 175.052 175.510 0.179 0.000 1.209 3 N CA 0.162 53.284 53.050 0.120 0.000 0.929 3 N CB 0.956 39.510 38.487 0.112 0.000 1.063 3 N HN 0.928 nan 8.380 nan 0.000 0.472 4 L N 1.934 123.176 121.223 0.030 0.000 2.354 4 L HA 0.378 4.718 4.340 0.001 0.000 0.264 4 L C -0.530 176.345 176.870 0.008 0.000 1.008 4 L CA -1.080 53.760 54.840 -0.001 0.000 0.819 4 L CB 1.703 43.629 42.059 -0.222 0.000 1.339 4 L HN 0.515 nan 8.230 nan 0.000 0.420 5 D N 1.953 122.383 120.400 0.049 0.000 2.533 5 D HA 0.025 4.666 4.640 0.001 0.000 0.236 5 D C 0.856 177.182 176.300 0.042 0.000 1.137 5 D CA 0.900 54.932 54.000 0.055 0.000 0.867 5 D CB 1.754 42.603 40.800 0.081 0.000 1.170 5 D HN 0.633 nan 8.370 nan 0.000 0.474 6 A N 4.471 127.313 122.820 0.037 0.000 1.883 6 A HA -0.226 4.094 4.320 0.001 0.000 0.217 6 A C 1.931 179.574 177.584 0.097 0.000 1.186 6 A CA 1.771 53.832 52.037 0.040 0.000 0.624 6 A CB -0.505 18.508 19.000 0.021 0.000 0.822 6 A HN 0.795 nan 8.150 nan 0.000 0.444 7 E N -0.390 119.875 120.200 0.109 0.000 2.072 7 E HA -0.123 4.227 4.350 0.001 0.000 0.191 7 E C 1.931 178.666 176.600 0.225 0.000 0.985 7 E CA 0.939 57.440 56.400 0.169 0.000 0.801 7 E CB -0.238 29.569 29.700 0.178 0.000 0.750 7 E HN 0.510 nan 8.360 nan 0.000 0.452 8 I N 0.822 121.491 120.570 0.165 0.000 2.118 8 I HA -0.315 3.856 4.170 0.001 0.000 0.241 8 I C 2.384 178.491 176.117 -0.017 0.000 1.070 8 I CA 1.626 62.998 61.300 0.119 0.000 1.327 8 I CB -1.062 36.950 38.000 0.020 0.000 1.034 8 I HN 0.201 nan 8.210 nan 0.000 0.405 9 Y N 1.667 121.875 120.300 -0.152 0.000 2.165 9 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 9 Y C 2.784 178.606 175.900 -0.130 0.000 1.155 9 Y CA 2.378 60.355 58.100 -0.206 0.000 1.164 9 Y CB -0.283 38.071 38.460 -0.177 0.000 0.978 9 Y HN 0.286 nan 8.280 nan 0.000 0.513 10 E N -1.081 119.165 120.200 0.077 0.000 2.038 10 E HA -0.305 4.045 4.350 0.001 0.000 0.195 10 E C 2.101 178.634 176.600 -0.111 0.000 1.000 10 E CA 1.749 58.137 56.400 -0.020 0.000 0.803 10 E CB -0.458 29.242 29.700 -0.000 0.000 0.750 10 E HN 0.622 nan 8.360 nan 0.000 0.448 11 H N 0.217 119.295 119.070 0.013 0.000 2.389 11 H HA -0.083 4.473 4.556 0.001 0.000 0.299 11 H C 2.271 177.648 175.328 0.081 0.000 1.081 11 H CA 1.122 57.226 56.048 0.094 0.000 1.345 11 H CB -0.004 29.916 29.762 0.263 0.000 1.393 11 H HN 0.268 nan 8.280 nan 0.000 0.520 12 L N 1.299 122.504 121.223 -0.031 0.000 2.083 12 L HA -0.166 4.175 4.340 0.001 0.000 0.209 12 L C 1.608 178.265 176.870 -0.354 0.000 1.083 12 L CA 1.444 56.057 54.840 -0.379 0.000 0.752 12 L CB -0.484 41.105 42.059 -0.783 0.000 0.899 12 L HN 0.179 nan 8.230 nan 0.000 0.433 13 N N 0.426 118.887 118.700 -0.398 0.000 2.550 13 N HA -0.121 4.619 4.740 0.001 0.000 0.186 13 N C 1.390 176.757 175.510 -0.237 0.000 1.110 13 N CA 0.742 53.569 53.050 -0.372 0.000 0.912 13 N CB 0.066 38.294 38.487 -0.431 0.000 0.968 13 N HN 0.338 nan 8.380 nan 0.000 0.448 14 K N -0.753 119.531 120.400 -0.195 0.000 2.404 14 K HA 0.130 4.450 4.320 0.001 0.000 0.194 14 K C 0.721 177.210 176.600 -0.186 0.000 1.023 14 K CA 0.346 56.538 56.287 -0.158 0.000 1.094 14 K CB 0.492 32.915 32.500 -0.128 0.000 0.841 14 K HN 0.182 nan 8.250 nan 0.000 0.523 15 Q N -0.514 119.139 119.800 -0.245 0.000 2.369 15 Q HA 0.299 4.640 4.340 0.001 0.000 0.254 15 Q C 0.330 176.161 176.000 -0.282 0.000 0.858 15 Q CA 0.407 56.025 55.803 -0.310 0.000 0.961 15 Q CB 1.395 29.839 28.738 -0.489 0.000 1.119 15 Q HN 0.159 nan 8.270 nan 0.000 0.538 16 I N 0.796 121.191 120.570 -0.291 0.000 2.644 16 I HA 0.225 4.395 4.170 0.001 0.000 0.291 16 I C -0.618 175.359 176.117 -0.234 0.000 1.180 16 I CA -0.730 60.383 61.300 -0.312 0.000 1.040 16 I CB 2.886 40.609 38.000 -0.462 0.000 1.255 16 I HN -0.231 nan 8.210 nan 0.000 0.422 17 K N 6.738 127.044 120.400 -0.156 0.000 2.336 17 K HA 0.389 4.710 4.320 0.001 0.000 0.290 17 K C -0.600 175.941 176.600 -0.098 0.000 1.067 17 K CA -0.209 56.009 56.287 -0.114 0.000 0.962 17 K CB 0.293 32.757 32.500 -0.059 0.000 1.008 17 K HN 0.447 nan 8.250 nan 0.000 0.467 18 I N 4.855 125.338 120.570 -0.145 0.000 2.471 18 I HA -0.026 4.144 4.170 0.001 0.000 0.286 18 I C 0.763 176.869 176.117 -0.018 0.000 1.079 18 I CA -0.272 60.959 61.300 -0.114 0.000 1.398 18 I CB 0.831 38.684 38.000 -0.245 0.000 1.403 18 I HN 0.725 nan 8.210 nan 0.000 0.530 19 N N 3.868 122.576 118.700 0.013 0.000 2.529 19 N HA 0.119 4.859 4.740 0.001 0.000 0.231 19 N C -0.309 175.223 175.510 0.037 0.000 1.072 19 N CA 0.219 53.287 53.050 0.030 0.000 0.854 19 N CB 0.507 39.011 38.487 0.029 0.000 1.465 19 N HN 0.536 nan 8.380 nan 0.000 0.452 20 E N 0.223 120.444 120.200 0.034 0.000 2.266 20 E HA 0.594 4.944 4.350 0.001 0.000 0.268 20 E C -1.030 175.589 176.600 0.030 0.000 0.879 20 E CA -0.307 56.112 56.400 0.032 0.000 0.762 20 E CB 2.771 32.484 29.700 0.021 0.000 1.199 20 E HN -0.035 nan 8.360 nan 0.000 0.422 21 L N 2.438 123.684 121.223 0.037 0.000 2.441 21 L HA 0.537 4.877 4.340 0.001 0.000 0.270 21 L C -0.779 176.133 176.870 0.070 0.000 0.973 21 L CA -0.485 54.379 54.840 0.040 0.000 0.842 21 L CB 1.401 43.470 42.059 0.015 0.000 1.239 21 L HN 0.333 nan 8.230 nan 0.000 0.406 22 R N 2.076 122.620 120.500 0.073 0.000 2.740 22 R HA 0.465 4.805 4.340 0.001 0.000 0.282 22 R C -1.331 175.022 176.300 0.087 0.000 0.969 22 R CA -0.981 55.175 56.100 0.094 0.000 0.918 22 R CB 2.388 32.714 30.300 0.043 0.000 1.175 22 R HN 0.317 nan 8.270 nan 0.000 0.464 23 Y N 1.791 122.118 120.300 0.045 0.000 2.425 23 Y HA -0.006 4.544 4.550 0.000 0.000 0.331 23 Y C 1.474 177.312 175.900 -0.103 0.000 1.157 23 Y CA 0.327 58.354 58.100 -0.122 0.000 1.372 23 Y CB 0.715 39.090 38.460 -0.140 0.000 1.253 23 Y HN 0.450 nan 8.280 nan 0.000 0.536 24 L N 1.696 122.917 121.223 -0.005 0.000 2.357 24 L HA 0.154 4.494 4.340 0.001 0.000 0.211 24 L C 0.344 177.234 176.870 0.032 0.000 1.075 24 L CA 0.535 55.387 54.840 0.019 0.000 0.830 24 L CB 0.082 42.151 42.059 0.018 0.000 0.996 24 L HN 0.707 nan 8.230 nan 0.000 0.467 25 S N -1.976 113.736 115.700 0.019 0.000 2.645 25 S HA 0.478 4.948 4.470 0.001 0.000 0.268 25 S C -1.014 173.592 174.600 0.010 0.000 1.110 25 S CA -0.745 57.465 58.200 0.017 0.000 0.823 25 S CB 1.899 65.113 63.200 0.025 0.000 1.091 25 S HN -0.088 nan 8.310 nan 0.000 0.466 26 S N 0.049 115.742 115.700 -0.012 0.000 2.649 26 S HA 0.806 5.276 4.470 0.001 0.000 0.274 26 S C 0.051 174.649 174.600 -0.004 0.000 1.176 26 S CA -0.316 57.876 58.200 -0.014 0.000 0.988 26 S CB 1.260 64.407 63.200 -0.088 0.000 1.071 26 S HN 1.320 nan 8.310 nan 0.000 0.478 27 G N 1.282 110.095 108.800 0.021 0.000 3.251 27 G HA2 0.549 4.510 3.960 0.001 0.000 0.248 27 G HA3 0.549 4.510 3.960 0.001 0.000 0.248 27 G C -0.594 174.324 174.900 0.030 0.000 1.320 27 G CA -0.648 44.468 45.100 0.027 0.000 0.982 27 G HN 0.510 nan 8.290 nan 0.000 0.575 28 D N -0.501 119.917 120.400 0.030 0.000 2.305 28 D HA 0.089 4.729 4.640 0.001 0.000 0.206 28 D C 1.112 177.430 176.300 0.030 0.000 0.974 28 D CA 0.632 54.648 54.000 0.025 0.000 0.871 28 D CB 0.459 41.268 40.800 0.016 0.000 0.947 28 D HN 0.198 nan 8.370 nan 0.000 0.516 29 D N -0.667 119.755 120.400 0.037 0.000 2.277 29 D HA 0.117 4.758 4.640 0.001 0.000 0.209 29 D C 0.361 176.696 176.300 0.059 0.000 0.970 29 D CA 0.617 54.642 54.000 0.041 0.000 0.874 29 D CB 0.490 41.315 40.800 0.042 0.000 0.982 29 D HN 0.054 nan 8.370 nan 0.000 0.504 30 S N -0.349 115.391 115.700 0.068 0.000 2.543 30 S HA 0.267 4.737 4.470 0.001 0.000 0.274 30 S C -2.159 172.488 174.600 0.078 0.000 1.149 30 S CA -0.889 57.364 58.200 0.087 0.000 0.866 30 S CB 1.442 64.701 63.200 0.099 0.000 1.111 30 S HN -0.184 nan 8.310 nan 0.000 0.457 31 D N 1.930 122.387 120.400 0.094 0.000 2.217 31 D HA 0.551 5.191 4.640 0.001 0.000 0.248 31 D C -0.500 175.776 176.300 -0.041 0.000 1.008 31 D CA -0.031 53.975 54.000 0.010 0.000 0.914 31 D CB 1.912 42.746 40.800 0.056 0.000 1.182 31 D HN 0.539 nan 8.370 nan 0.000 0.451 32 T N 0.354 114.772 114.554 -0.228 0.000 3.011 32 T HA 0.555 4.905 4.350 0.001 0.000 0.303 32 T C -1.356 173.143 174.700 -0.334 0.000 0.997 32 T CA -0.619 61.412 62.100 -0.115 0.000 1.007 32 T CB 0.070 68.964 68.868 0.044 0.000 1.017 32 T HN 0.118 nan 8.240 nan 0.000 0.443 33 F N 2.851 122.770 119.950 -0.052 0.000 2.483 33 F HA 0.637 5.164 4.527 0.001 0.000 0.329 33 F C 0.093 175.852 175.800 -0.069 0.000 1.064 33 F CA -1.410 56.512 58.000 -0.131 0.000 0.986 33 F CB 1.635 40.498 39.000 -0.228 0.000 1.218 33 F HN 0.371 nan 8.300 nan 0.000 0.484 34 L N 2.857 124.134 121.223 0.089 0.000 2.295 34 L HA 0.393 4.733 4.340 0.001 0.000 0.281 34 L C -1.135 175.739 176.870 0.008 0.000 1.018 34 L CA -0.507 54.317 54.840 -0.027 0.000 0.841 34 L CB 0.687 42.624 42.059 -0.204 0.000 1.218 34 L HN 0.735 nan 8.230 nan 0.000 0.424 35 C N 5.751 125.093 119.300 0.070 0.000 2.347 35 C HA 0.327 4.788 4.460 0.001 0.000 0.353 35 C C 1.099 176.171 174.990 0.137 0.000 1.273 35 C CA -0.334 58.740 59.018 0.092 0.000 1.861 35 C CB -0.468 27.330 27.740 0.097 0.000 2.420 35 C HN 0.999 nan 8.230 nan 0.000 0.542 36 N N 2.866 121.613 118.700 0.079 0.000 2.713 36 N HA -0.155 4.585 4.740 0.001 0.000 0.251 36 N C 0.353 175.860 175.510 -0.006 0.000 1.117 36 N CA 1.658 54.749 53.050 0.068 0.000 0.770 36 N CB -0.917 37.671 38.487 0.168 0.000 1.137 36 N HN 0.925 nan 8.380 nan 0.000 0.566 37 E N -2.211 117.952 120.200 -0.061 0.000 3.170 37 E HA -0.277 4.073 4.350 0.001 0.000 0.284 37 E C 0.542 177.093 176.600 -0.081 0.000 0.967 37 E CA 1.502 57.824 56.400 -0.131 0.000 0.919 37 E CB -1.500 28.169 29.700 -0.051 0.000 1.469 37 E HN 0.797 nan 8.360 nan 0.000 0.444 38 Q N -1.812 117.893 119.800 -0.159 0.000 2.215 38 Q HA 0.155 4.495 4.340 0.001 0.000 0.257 38 Q C -0.250 175.486 176.000 -0.440 0.000 0.792 38 Q CA 0.267 55.871 55.803 -0.330 0.000 0.958 38 Q CB 0.973 29.304 28.738 -0.678 0.000 1.158 38 Q HN 0.249 nan 8.270 nan 0.000 0.490 39 Y N 0.158 120.516 120.300 0.097 0.000 2.376 39 Y HA 0.492 5.042 4.550 0.001 0.000 0.340 39 Y C -0.402 175.560 175.900 0.103 0.000 0.965 39 Y CA -1.262 56.904 58.100 0.111 0.000 1.078 39 Y CB 1.748 40.250 38.460 0.071 0.000 1.193 39 Y HN -0.304 nan 8.280 nan 0.000 0.452 40 V N 4.699 124.797 119.914 0.307 0.000 2.350 40 V HA 0.310 4.430 4.120 0.001 0.000 0.276 40 V C -0.439 175.825 176.094 0.283 0.000 1.028 40 V CA -0.772 61.681 62.300 0.256 0.000 0.860 40 V CB 1.029 33.012 31.823 0.266 0.000 0.990 40 V HN 0.556 nan 8.190 nan 0.000 0.453 41 V N 6.061 126.120 119.914 0.243 0.000 2.328 41 V HA 0.363 4.484 4.120 0.001 0.000 0.278 41 V C 0.196 176.454 176.094 0.274 0.000 1.021 41 V CA -0.893 61.547 62.300 0.232 0.000 0.838 41 V CB 1.235 33.110 31.823 0.086 0.000 0.999 41 V HN 0.772 nan 8.190 nan 0.000 0.447 42 K N 3.856 124.424 120.400 0.279 0.000 2.262 42 K HA 0.527 4.847 4.320 0.001 0.000 0.282 42 K C -0.813 175.938 176.600 0.252 0.000 1.066 42 K CA -0.439 55.998 56.287 0.250 0.000 0.901 42 K CB 1.700 34.353 32.500 0.255 0.000 1.089 42 K HN 0.499 nan 8.250 nan 0.000 0.476 43 V N 5.595 125.662 119.914 0.255 0.000 2.259 43 V HA 0.186 4.306 4.120 0.001 0.000 0.267 43 V C -2.241 173.964 176.094 0.185 0.000 1.051 43 V CA -2.339 60.118 62.300 0.261 0.000 0.830 43 V CB 0.368 32.379 31.823 0.313 0.000 1.080 43 V HN 0.615 nan 8.190 nan 0.000 0.467 44 P HA 0.150 nan 4.420 nan 0.000 0.267 44 P C 0.393 177.747 177.300 0.089 0.000 1.200 44 P CA 0.099 63.257 63.100 0.096 0.000 0.772 44 P CB 1.181 32.917 31.700 0.060 0.000 0.855 45 K N 1.174 121.617 120.400 0.071 0.000 2.399 45 K HA 0.115 4.436 4.320 0.001 0.000 0.196 45 K C 0.334 176.957 176.600 0.039 0.000 1.103 45 K CA 0.224 56.549 56.287 0.063 0.000 0.986 45 K CB 0.432 32.970 32.500 0.064 0.000 0.952 45 K HN 0.416 nan 8.250 nan 0.000 0.541 46 R N -0.958 119.559 120.500 0.029 0.000 2.698 46 R HA 0.340 4.680 4.340 0.001 0.000 0.275 46 R C -0.441 175.863 176.300 0.006 0.000 1.001 46 R CA -0.729 55.378 56.100 0.012 0.000 0.896 46 R CB 0.719 31.021 30.300 0.003 0.000 1.218 46 R HN -0.272 nan 8.270 nan 0.000 0.462 47 D N 0.763 121.162 120.400 -0.003 0.000 2.133 47 D HA -0.250 4.391 4.640 0.001 0.000 0.192 47 D C 1.643 177.938 176.300 -0.009 0.000 1.001 47 D CA 2.550 56.545 54.000 -0.009 0.000 0.844 47 D CB -0.243 40.548 40.800 -0.014 0.000 0.944 47 D HN 0.685 nan 8.370 nan 0.000 0.447 48 S N -0.042 115.652 115.700 -0.009 0.000 2.420 48 S HA -0.147 4.323 4.470 0.001 0.000 0.237 48 S C 2.094 176.693 174.600 -0.001 0.000 1.023 48 S CA 1.229 59.423 58.200 -0.010 0.000 0.991 48 S CB -0.506 62.686 63.200 -0.014 0.000 0.792 48 S HN 0.144 nan 8.310 nan 0.000 0.488 49 V N 1.426 121.345 119.914 0.008 0.000 2.407 49 V HA 0.018 4.138 4.120 0.001 0.000 0.245 49 V C 2.881 178.990 176.094 0.024 0.000 1.041 49 V CA 1.548 63.863 62.300 0.025 0.000 1.040 49 V CB -0.847 30.998 31.823 0.037 0.000 0.671 49 V HN 0.391 nan 8.190 nan 0.000 0.455 50 R N -0.235 120.270 120.500 0.009 0.000 2.096 50 R HA -0.197 4.144 4.340 0.001 0.000 0.240 50 R C 2.196 178.488 176.300 -0.014 0.000 1.139 50 R CA 1.942 58.036 56.100 -0.011 0.000 0.952 50 R CB -0.512 29.772 30.300 -0.026 0.000 0.854 50 R HN 0.366 nan 8.270 nan 0.000 0.436 51 I N -0.032 120.530 120.570 -0.014 0.000 2.208 51 I HA -0.286 3.885 4.170 0.001 0.000 0.245 51 I C 2.499 178.614 176.117 -0.003 0.000 1.097 51 I CA 1.445 62.735 61.300 -0.017 0.000 1.363 51 I CB -0.580 37.406 38.000 -0.022 0.000 1.051 51 I HN 0.090 nan 8.210 nan 0.000 0.413 52 S N -0.483 115.223 115.700 0.011 0.000 2.383 52 S HA -0.205 4.266 4.470 0.001 0.000 0.227 52 S C 2.012 176.658 174.600 0.077 0.000 1.026 52 S CA 1.330 59.547 58.200 0.029 0.000 0.981 52 S CB -0.133 63.086 63.200 0.033 0.000 0.818 52 S HN 0.505 nan 8.310 nan 0.000 0.472 53 Q N 0.173 120.025 119.800 0.085 0.000 2.123 53 Q HA -0.043 4.298 4.340 0.001 0.000 0.199 53 Q C 2.188 178.274 176.000 0.142 0.000 0.966 53 Q CA 1.065 56.958 55.803 0.151 0.000 0.845 53 Q CB -0.078 28.716 28.738 0.093 0.000 0.907 53 Q HN 0.510 nan 8.270 nan 0.000 0.439 54 K N 0.737 121.161 120.400 0.039 0.000 2.001 54 K HA -0.216 4.105 4.320 0.001 0.000 0.214 54 K C 2.114 178.751 176.600 0.063 0.000 1.050 54 K CA 1.488 57.786 56.287 0.018 0.000 0.934 54 K CB -0.253 32.231 32.500 -0.026 0.000 0.718 54 K HN 0.044 nan 8.250 nan 0.000 0.443 55 R N 1.360 121.892 120.500 0.052 0.000 2.105 55 R HA -0.211 4.130 4.340 0.001 0.000 0.239 55 R C 2.251 178.631 176.300 0.134 0.000 1.135 55 R CA 1.818 57.962 56.100 0.073 0.000 0.967 55 R CB -0.057 30.273 30.300 0.050 0.000 0.861 55 R HN 0.322 nan 8.270 nan 0.000 0.442 56 E N -0.597 119.682 120.200 0.132 0.000 2.051 56 E HA -0.198 4.153 4.350 0.001 0.000 0.192 56 E C 1.516 177.876 176.600 -0.399 0.000 0.991 56 E CA 1.244 57.620 56.400 -0.040 0.000 0.799 56 E CB -0.105 29.660 29.700 0.109 0.000 0.748 56 E HN 0.325 nan 8.360 nan 0.000 0.449 57 F N 1.428 121.250 119.950 -0.212 0.000 2.407 57 F HA 0.001 4.528 4.527 0.001 0.000 0.299 57 F C 2.125 177.878 175.800 -0.078 0.000 1.097 57 F CA 0.945 58.907 58.000 -0.063 0.000 1.422 57 F CB 0.016 39.068 39.000 0.087 0.000 1.067 57 F HN 0.081 nan 8.300 nan 0.000 0.539 58 E N -0.289 119.929 120.200 0.030 0.000 2.150 58 E HA -0.195 4.155 4.350 0.001 0.000 0.193 58 E C 2.094 178.626 176.600 -0.113 0.000 0.985 58 E CA 0.808 57.192 56.400 -0.028 0.000 0.814 58 E CB -0.274 29.390 29.700 -0.059 0.000 0.752 58 E HN 0.259 nan 8.360 nan 0.000 0.466 59 L N 0.200 121.243 121.223 -0.300 0.000 2.093 59 L HA -0.166 4.174 4.340 0.001 0.000 0.208 59 L C 1.827 178.552 176.870 -0.241 0.000 1.085 59 L CA 1.656 56.236 54.840 -0.434 0.000 0.755 59 L CB -0.475 41.001 42.059 -0.972 0.000 0.904 59 L HN 0.171 nan 8.230 nan 0.000 0.435 60 Y N -0.976 119.176 120.300 -0.248 0.000 2.145 60 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 60 Y C 2.674 178.496 175.900 -0.130 0.000 1.145 60 Y CA 0.474 58.413 58.100 -0.268 0.000 1.148 60 Y CB -0.230 38.016 38.460 -0.357 0.000 0.981 60 Y HN 0.076 nan 8.280 nan 0.000 0.507 61 R N 0.059 120.622 120.500 0.105 0.000 2.096 61 R HA -0.217 4.123 4.340 0.001 0.000 0.240 61 R C 2.147 178.492 176.300 0.076 0.000 1.139 61 R CA 1.542 57.692 56.100 0.083 0.000 0.952 61 R CB -1.462 28.891 30.300 0.088 0.000 0.854 61 R HN 0.400 nan 8.270 nan 0.000 0.436 62 F N 0.790 120.715 119.950 -0.042 0.000 2.216 62 F HA -0.143 4.384 4.527 0.000 0.000 0.300 62 F C 1.614 177.401 175.800 -0.021 0.000 1.085 62 F CA 1.009 59.003 58.000 -0.009 0.000 1.326 62 F CB 0.006 39.023 39.000 0.028 0.000 1.027 62 F HN -0.095 nan 8.300 nan 0.000 0.497 63 L N 0.541 121.742 121.223 -0.037 0.000 2.599 63 L HA 0.005 4.345 4.340 0.001 0.000 0.230 63 L C 1.947 178.722 176.870 -0.159 0.000 1.141 63 L CA 0.862 55.617 54.840 -0.141 0.000 0.877 63 L CB -1.215 40.784 42.059 -0.100 0.000 1.009 63 L HN 0.203 nan 8.230 nan 0.000 0.447 64 E N -0.446 119.676 120.200 -0.129 0.000 2.171 64 E HA -0.180 4.170 4.350 0.001 0.000 0.197 64 E C 0.853 177.371 176.600 -0.137 0.000 0.997 64 E CA 0.786 57.122 56.400 -0.106 0.000 0.810 64 E CB 0.082 29.742 29.700 -0.067 0.000 0.738 64 E HN 0.620 nan 8.360 nan 0.000 0.467 65 N N -0.346 118.228 118.700 -0.211 0.000 2.374 65 N HA -0.003 4.738 4.740 0.001 0.000 0.272 65 N C 1.264 176.651 175.510 -0.206 0.000 1.340 65 N CA 0.619 53.540 53.050 -0.214 0.000 0.919 65 N CB -0.312 38.002 38.487 -0.288 0.000 1.087 65 N HN 0.164 nan 8.380 nan 0.000 0.454 66 C N -1.478 117.692 119.300 -0.216 0.000 5.878 66 C HA -0.165 4.296 4.460 0.001 0.000 0.325 66 C C -0.231 174.679 174.990 -0.132 0.000 2.413 66 C CA 0.672 59.583 59.018 -0.180 0.000 2.175 66 C CB -1.788 25.837 27.740 -0.193 0.000 3.211 66 C HN 0.774 nan 8.230 nan 0.000 0.277 67 K N -0.097 120.231 120.400 -0.121 0.000 5.294 67 K HA -0.156 4.164 4.320 0.001 0.000 0.344 67 K C -0.589 175.949 176.600 -0.103 0.000 0.909 67 K CA 0.819 57.045 56.287 -0.101 0.000 1.081 67 K CB -1.123 31.323 32.500 -0.089 0.000 1.814 67 K HN 0.772 nan 8.250 nan 0.000 0.407 68 L N 0.976 122.141 121.223 -0.097 0.000 2.307 68 L HA 0.161 4.501 4.340 0.001 0.000 0.282 68 L C 1.673 178.482 176.870 -0.102 0.000 1.051 68 L CA -0.346 54.444 54.840 -0.084 0.000 0.804 68 L CB 1.517 43.553 42.059 -0.039 0.000 1.197 68 L HN 0.303 nan 8.230 nan 0.000 0.431 69 S N 1.185 116.792 115.700 -0.156 0.000 2.507 69 S HA -0.015 4.455 4.470 0.001 0.000 0.235 69 S C -0.431 173.759 174.600 -0.684 0.000 0.988 69 S CA 0.936 58.882 58.200 -0.424 0.000 0.944 69 S CB -0.221 62.641 63.200 -0.563 0.000 0.762 69 S HN 0.351 nan 8.310 nan 0.000 0.526 70 Y N 0.821 121.146 120.300 0.040 0.000 2.442 70 Y HA 0.394 4.944 4.550 0.000 0.000 0.344 70 Y C 0.195 176.064 175.900 -0.051 0.000 0.976 70 Y CA -1.351 56.737 58.100 -0.019 0.000 1.040 70 Y CB 0.873 39.382 38.460 0.082 0.000 1.228 70 Y HN -0.102 nan 8.280 nan 0.000 0.451 71 Q N 2.881 122.597 119.800 -0.140 0.000 2.386 71 Q HA 0.308 4.648 4.340 0.001 0.000 0.282 71 Q C -0.733 175.248 176.000 -0.031 0.000 1.050 71 Q CA 0.130 55.831 55.803 -0.171 0.000 0.918 71 Q CB 0.701 29.211 28.738 -0.380 0.000 1.266 71 Q HN 0.601 nan 8.270 nan 0.000 0.423 72 I N -1.734 118.819 120.570 -0.028 0.000 3.145 72 I HA 0.521 4.692 4.170 0.001 0.000 0.313 72 I C -2.701 173.302 176.117 -0.189 0.000 1.122 72 I CA -3.372 57.928 61.300 -0.000 0.000 0.987 72 I CB 0.689 38.716 38.000 0.045 0.000 1.236 72 I HN 0.299 nan 8.210 nan 0.000 0.453 73 P HA 0.258 nan 4.420 nan 0.000 0.261 73 P C -0.978 175.989 177.300 -0.555 0.000 1.183 73 P CA 0.149 62.866 63.100 -0.638 0.000 0.761 73 P CB 0.225 31.065 31.700 -1.433 0.000 0.785 74 A N 4.142 126.794 122.820 -0.280 0.000 2.258 74 A HA 0.429 4.749 4.320 0.001 0.000 0.316 74 A C -0.114 177.450 177.584 -0.034 0.000 1.279 74 A CA -0.629 51.329 52.037 -0.133 0.000 0.876 74 A CB 0.433 19.402 19.000 -0.052 0.000 1.170 74 A HN 0.358 nan 8.150 nan 0.000 0.520 75 V N 3.344 123.271 119.914 0.021 0.000 2.637 75 V HA 0.179 4.299 4.120 0.001 0.000 0.296 75 V C 1.423 177.647 176.094 0.217 0.000 1.046 75 V CA 0.763 63.182 62.300 0.198 0.000 1.066 75 V CB 1.252 33.245 31.823 0.283 0.000 0.968 75 V HN 1.134 nan 8.190 nan 0.000 0.483 76 V N 2.475 122.565 119.914 0.293 0.000 3.548 76 V HA 0.493 4.613 4.120 0.001 0.000 0.279 76 V C -0.211 176.071 176.094 0.312 0.000 1.446 76 V CA 0.314 62.766 62.300 0.253 0.000 1.023 76 V CB 0.035 32.002 31.823 0.241 0.000 0.820 76 V HN 0.770 nan 8.190 nan 0.000 0.438 77 Y N 0.553 120.953 120.300 0.166 0.000 2.573 77 Y HA 0.627 5.177 4.550 0.001 0.000 0.328 77 Y C -1.539 174.383 175.900 0.036 0.000 1.170 77 Y CA -0.882 57.271 58.100 0.089 0.000 1.078 77 Y CB 1.483 39.985 38.460 0.071 0.000 1.341 77 Y HN 0.339 nan 8.280 nan 0.000 0.459 78 Q N 3.458 122.774 119.800 -0.806 0.000 2.359 78 Q HA 0.834 5.175 4.340 0.001 0.000 0.274 78 Q C -1.401 174.063 176.000 -0.894 0.000 1.074 78 Q CA -0.907 54.503 55.803 -0.655 0.000 0.810 78 Q CB 2.742 31.285 28.738 -0.325 0.000 1.342 78 Q HN 0.767 nan 8.270 nan 0.000 0.427 79 S N -0.305 115.042 115.700 -0.589 0.000 2.643 79 S HA 0.242 4.712 4.470 0.001 0.000 0.266 79 S C -0.534 173.870 174.600 -0.326 0.000 1.130 79 S CA -0.733 57.193 58.200 -0.458 0.000 0.817 79 S CB 0.673 63.587 63.200 -0.476 0.000 1.107 79 S HN 0.475 nan 8.310 nan 0.000 0.471 80 D N 0.651 120.898 120.400 -0.256 0.000 2.144 80 D HA 0.035 4.675 4.640 0.001 0.000 0.200 80 D C 1.936 178.139 176.300 -0.163 0.000 0.978 80 D CA 1.222 55.116 54.000 -0.178 0.000 0.833 80 D CB -0.187 40.531 40.800 -0.138 0.000 0.961 80 D HN 0.492 nan 8.370 nan 0.000 0.470 81 R N -0.407 119.946 120.500 -0.245 0.000 2.066 81 R HA 0.041 4.381 4.340 0.001 0.000 0.232 81 R C 0.367 176.685 176.300 0.031 0.000 1.131 81 R CA 0.807 56.819 56.100 -0.148 0.000 0.955 81 R CB -0.080 30.069 30.300 -0.251 0.000 0.851 81 R HN 0.247 nan 8.270 nan 0.000 0.432 82 F N -2.229 117.718 119.950 -0.006 0.000 2.693 82 F HA 0.506 5.033 4.527 0.000 0.000 0.309 82 F C -1.452 174.321 175.800 -0.046 0.000 1.129 82 F CA -1.613 56.389 58.000 0.003 0.000 0.948 82 F CB 0.954 39.983 39.000 0.048 0.000 1.315 82 F HN -0.321 nan 8.300 nan 0.000 0.447 83 N N 1.751 120.502 118.700 0.086 0.000 2.314 83 N HA 0.692 5.432 4.740 0.001 0.000 0.304 83 N C -1.355 174.211 175.510 0.094 0.000 1.073 83 N CA -0.442 52.444 53.050 -0.272 0.000 0.822 83 N CB 2.737 40.517 38.487 -1.179 0.000 1.280 83 N HN 0.663 nan 8.380 nan 0.000 0.489 84 I N 1.960 122.690 120.570 0.267 0.000 2.509 84 I HA 0.493 4.663 4.170 0.001 0.000 0.293 84 I C 0.128 176.614 176.117 0.616 0.000 1.020 84 I CA -0.776 60.792 61.300 0.447 0.000 1.088 84 I CB 1.667 39.887 38.000 0.367 0.000 1.267 84 I HN 0.372 nan 8.210 nan 0.000 0.430 85 M N 2.820 122.715 119.600 0.491 0.000 2.667 85 M HA 0.614 5.094 4.480 0.001 0.000 0.286 85 M C -1.426 175.041 176.300 0.278 0.000 1.270 85 M CA -1.098 54.391 55.300 0.316 0.000 0.826 85 M CB 2.136 34.797 32.600 0.103 0.000 1.743 85 M HN 0.229 nan 8.290 nan 0.000 0.460 86 K N 0.936 121.439 120.400 0.171 0.000 2.218 86 K HA 0.246 4.567 4.320 0.001 0.000 0.276 86 K C -1.373 175.305 176.600 0.130 0.000 1.022 86 K CA -0.456 55.916 56.287 0.142 0.000 0.946 86 K CB 0.804 33.345 32.500 0.068 0.000 1.000 86 K HN 0.579 nan 8.250 nan 0.000 0.468 87 Y N 3.828 124.117 120.300 -0.018 0.000 2.480 87 Y HA 0.117 4.668 4.550 0.001 0.000 0.341 87 Y C -0.308 175.597 175.900 0.009 0.000 1.031 87 Y CA -0.464 57.634 58.100 -0.003 0.000 1.295 87 Y CB 0.121 38.565 38.460 -0.026 0.000 1.162 87 Y HN 0.384 nan 8.280 nan 0.000 0.523 88 I N 7.915 128.263 120.570 -0.369 0.000 2.287 88 I HA 0.170 4.340 4.170 0.001 0.000 0.290 88 I C 0.086 175.844 176.117 -0.599 0.000 1.069 88 I CA -0.572 60.538 61.300 -0.317 0.000 1.237 88 I CB 0.351 38.291 38.000 -0.100 0.000 1.418 88 I HN 0.497 nan 8.210 nan 0.000 0.481 89 K N 4.860 124.884 120.400 -0.627 0.000 2.350 89 K HA 0.519 4.840 4.320 0.001 0.000 0.279 89 K C 0.319 176.745 176.600 -0.291 0.000 1.027 89 K CA 0.141 56.100 56.287 -0.547 0.000 0.969 89 K CB 0.877 33.194 32.500 -0.305 0.000 0.954 89 K HN 0.831 nan 8.250 nan 0.000 0.474 90 G N 2.194 110.885 108.800 -0.182 0.000 2.529 90 G HA2 0.279 4.240 3.960 0.001 0.000 0.238 90 G HA3 0.279 4.240 3.960 0.001 0.000 0.238 90 G C -1.765 173.131 174.900 -0.008 0.000 1.207 90 G CA -0.611 44.426 45.100 -0.105 0.000 0.928 90 G HN 0.634 nan 8.290 nan 0.000 0.495 91 E N -0.474 119.766 120.200 0.067 0.000 2.388 91 E HA 0.446 4.796 4.350 0.001 0.000 0.282 91 E C 0.548 177.264 176.600 0.194 0.000 1.026 91 E CA -0.558 55.905 56.400 0.105 0.000 0.820 91 E CB 2.294 32.034 29.700 0.068 0.000 1.226 91 E HN 0.896 nan 8.360 nan 0.000 0.432 92 R N 2.040 122.624 120.500 0.139 0.000 3.354 92 R HA -0.290 4.051 4.340 0.001 0.000 0.627 92 R C 0.631 177.014 176.300 0.139 0.000 0.241 92 R CA 1.743 57.914 56.100 0.119 0.000 1.893 92 R CB -2.249 28.084 30.300 0.055 0.000 0.771 92 R HN 0.992 nan 8.270 nan 0.000 0.639 93 I N 0.941 121.511 120.570 -0.001 0.000 8.033 93 I HA -0.240 3.931 4.170 0.001 0.000 0.126 93 I C 0.279 176.405 176.117 0.015 0.000 1.834 93 I CA 1.029 62.253 61.300 -0.126 0.000 2.071 93 I CB -1.817 35.889 38.000 -0.491 0.000 3.728 93 I HN 0.980 nan 8.210 nan 0.000 0.180 94 T N 1.742 116.295 114.554 -0.002 0.000 2.897 94 T HA 0.376 4.726 4.350 0.001 0.000 0.278 94 T C 0.794 175.524 174.700 0.051 0.000 0.981 94 T CA -0.287 61.856 62.100 0.072 0.000 0.973 94 T CB 1.701 70.610 68.868 0.068 0.000 1.092 94 T HN 0.427 nan 8.240 nan 0.000 0.543 95 Y N 0.330 120.649 120.300 0.032 0.000 2.151 95 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 95 Y C 2.715 178.668 175.900 0.088 0.000 1.166 95 Y CA 2.328 60.463 58.100 0.058 0.000 1.163 95 Y CB -0.065 38.451 38.460 0.094 0.000 0.974 95 Y HN 0.924 nan 8.280 nan 0.000 0.511 96 E N -0.226 120.124 120.200 0.249 0.000 2.077 96 E HA -0.289 4.061 4.350 0.001 0.000 0.193 96 E C 2.071 178.682 176.600 0.018 0.000 0.989 96 E CA 1.661 58.151 56.400 0.149 0.000 0.800 96 E CB -0.134 29.622 29.700 0.094 0.000 0.746 96 E HN 0.665 nan 8.360 nan 0.000 0.452 97 Q N -0.736 119.037 119.800 -0.045 0.000 2.079 97 Q HA -0.199 4.142 4.340 0.001 0.000 0.200 97 Q C 2.034 177.894 176.000 -0.233 0.000 0.974 97 Q CA 1.624 57.354 55.803 -0.121 0.000 0.840 97 Q CB -0.289 28.378 28.738 -0.118 0.000 0.898 97 Q HN 0.417 nan 8.270 nan 0.000 0.430 98 Y N 0.410 120.392 120.300 -0.531 0.000 2.181 98 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 98 Y C 1.507 177.041 175.900 -0.610 0.000 1.146 98 Y CA 1.840 59.457 58.100 -0.805 0.000 1.164 98 Y CB -0.201 37.335 38.460 -1.540 0.000 0.982 98 Y HN 0.172 nan 8.280 nan 0.000 0.515 99 H N -0.442 118.303 119.070 -0.541 0.000 2.555 99 H HA 0.056 4.612 4.556 0.001 0.000 0.269 99 H C 1.796 176.923 175.328 -0.334 0.000 0.988 99 H CA 0.884 56.644 56.048 -0.481 0.000 1.178 99 H CB 0.115 29.714 29.762 -0.272 0.000 1.373 99 H HN 0.259 nan 8.280 nan 0.000 0.588 100 K N 0.397 120.674 120.400 -0.206 0.000 2.393 100 K HA 0.102 4.422 4.320 0.001 0.000 0.193 100 K C -0.221 176.267 176.600 -0.187 0.000 1.026 100 K CA -0.033 56.165 56.287 -0.149 0.000 1.064 100 K CB 0.391 32.828 32.500 -0.106 0.000 0.833 100 K HN 0.181 nan 8.250 nan 0.000 0.521 101 L N 1.444 122.489 121.223 -0.296 0.000 2.421 101 L HA 0.152 4.492 4.340 0.001 0.000 0.263 101 L C 0.594 177.324 176.870 -0.232 0.000 1.122 101 L CA -0.744 53.939 54.840 -0.262 0.000 0.804 101 L CB 1.310 43.175 42.059 -0.323 0.000 1.150 101 L HN 0.082 nan 8.230 nan 0.000 0.457 102 S N -0.333 115.277 115.700 -0.150 0.000 2.593 102 S HA 0.087 4.558 4.470 0.001 0.000 0.269 102 S C 0.807 175.342 174.600 -0.108 0.000 1.334 102 S CA -0.652 57.483 58.200 -0.108 0.000 1.015 102 S CB 1.092 64.254 63.200 -0.063 0.000 0.912 102 S HN 0.601 nan 8.310 nan 0.000 0.541 103 E N 1.446 121.604 120.200 -0.071 0.000 2.209 103 E HA -0.138 4.212 4.350 0.001 0.000 0.196 103 E C 1.710 178.319 176.600 0.015 0.000 0.993 103 E CA 1.194 57.576 56.400 -0.031 0.000 0.819 103 E CB -0.164 29.531 29.700 -0.007 0.000 0.745 103 E HN 0.704 nan 8.360 nan 0.000 0.477 104 K N 0.428 120.832 120.400 0.007 0.000 2.103 104 K HA -0.091 4.229 4.320 0.001 0.000 0.204 104 K C 2.028 178.649 176.600 0.034 0.000 1.052 104 K CA 0.895 57.199 56.287 0.028 0.000 0.945 104 K CB 0.004 32.511 32.500 0.012 0.000 0.722 104 K HN 0.107 nan 8.250 nan 0.000 0.443 105 E N 0.864 121.066 120.200 0.003 0.000 2.216 105 E HA -0.080 4.271 4.350 0.001 0.000 0.192 105 E C 1.674 178.304 176.600 0.050 0.000 0.988 105 E CA 0.724 57.129 56.400 0.008 0.000 0.834 105 E CB 0.215 29.890 29.700 -0.041 0.000 0.772 105 E HN 0.202 nan 8.360 nan 0.000 0.479 106 K N 0.734 121.151 120.400 0.028 0.000 2.057 106 K HA -0.118 4.202 4.320 0.001 0.000 0.206 106 K C 1.535 178.335 176.600 0.333 0.000 1.050 106 K CA 1.239 57.632 56.287 0.177 0.000 0.935 106 K CB 0.042 32.547 32.500 0.009 0.000 0.715 106 K HN 0.023 nan 8.250 nan 0.000 0.439 107 D N 0.953 121.497 120.400 0.240 0.000 2.117 107 D HA -0.125 4.516 4.640 0.001 0.000 0.197 107 D C 1.868 178.275 176.300 0.178 0.000 0.987 107 D CA 1.287 55.473 54.000 0.310 0.000 0.829 107 D CB -0.236 40.748 40.800 0.308 0.000 0.961 107 D HN 0.184 nan 8.370 nan 0.000 0.460 108 A N 0.765 123.666 122.820 0.134 0.000 1.883 108 A HA -0.157 4.164 4.320 0.001 0.000 0.217 108 A C 2.403 180.124 177.584 0.228 0.000 1.186 108 A CA 1.034 53.146 52.037 0.126 0.000 0.624 108 A CB -0.893 18.175 19.000 0.114 0.000 0.822 108 A HN 0.215 nan 8.150 nan 0.000 0.444 109 L N -0.858 120.532 121.223 0.278 0.000 2.012 109 L HA -0.249 4.091 4.340 0.001 0.000 0.210 109 L C 3.123 180.221 176.870 0.380 0.000 1.073 109 L CA 1.255 56.322 54.840 0.379 0.000 0.748 109 L CB -0.511 41.838 42.059 0.484 0.000 0.891 109 L HN 0.466 nan 8.230 nan 0.000 0.431 110 A N -0.905 122.110 122.820 0.325 0.000 1.933 110 A HA -0.288 4.033 4.320 0.001 0.000 0.218 110 A C 2.156 179.742 177.584 0.004 0.000 1.175 110 A CA 1.665 53.723 52.037 0.034 0.000 0.628 110 A CB -0.855 18.180 19.000 0.057 0.000 0.814 110 A HN 0.552 nan 8.150 nan 0.000 0.444 111 Y N 1.001 121.050 120.300 -0.419 0.000 2.163 111 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 111 Y C 1.849 177.679 175.900 -0.116 0.000 1.136 111 Y CA 1.886 59.593 58.100 -0.654 0.000 1.147 111 Y CB -0.285 37.643 38.460 -0.886 0.000 0.987 111 Y HN 0.307 nan 8.280 nan 0.000 0.509 112 D N 0.530 120.849 120.400 -0.135 0.000 2.087 112 D HA -0.201 4.439 4.640 0.001 0.000 0.192 112 D C 2.028 178.177 176.300 -0.253 0.000 0.993 112 D CA 2.080 55.966 54.000 -0.190 0.000 0.828 112 D CB -0.352 40.442 40.800 -0.011 0.000 0.968 112 D HN 0.593 nan 8.370 nan 0.000 0.448 113 E N 0.442 120.616 120.200 -0.043 0.000 2.118 113 E HA -0.147 4.204 4.350 0.001 0.000 0.195 113 E C 2.053 178.746 176.600 0.155 0.000 0.992 113 E CA 0.984 57.458 56.400 0.122 0.000 0.804 113 E CB -0.068 29.800 29.700 0.281 0.000 0.741 113 E HN 0.209 nan 8.360 nan 0.000 0.458 114 A N 1.025 123.915 122.820 0.117 0.000 1.898 114 A HA -0.144 4.177 4.320 0.001 0.000 0.216 114 A C 2.392 180.095 177.584 0.197 0.000 1.181 114 A CA 1.718 53.901 52.037 0.244 0.000 0.620 114 A CB -0.767 18.422 19.000 0.315 0.000 0.819 114 A HN 0.154 nan 8.150 nan 0.000 0.442 115 T N -0.834 113.713 114.554 -0.012 0.000 2.788 115 T HA -0.121 4.230 4.350 0.001 0.000 0.268 115 T C 1.591 176.360 174.700 0.114 0.000 1.044 115 T CA 1.522 63.614 62.100 -0.014 0.000 1.139 115 T CB -0.384 68.372 68.868 -0.187 0.000 0.867 115 T HN 0.495 nan 8.240 nan 0.000 0.454 116 F N 1.442 121.385 119.950 -0.011 0.000 2.146 116 F HA 0.026 4.553 4.527 0.000 0.000 0.298 116 F C 1.878 177.586 175.800 -0.153 0.000 1.096 116 F CA 1.045 59.034 58.000 -0.018 0.000 1.275 116 F CB -0.302 38.610 39.000 -0.147 0.000 1.008 116 F HN 0.039 nan 8.300 nan 0.000 0.480 117 L N -0.014 121.180 121.223 -0.048 0.000 2.056 117 L HA -0.202 4.138 4.340 0.001 0.000 0.207 117 L C 2.608 179.401 176.870 -0.128 0.000 1.078 117 L CA 1.039 55.691 54.840 -0.314 0.000 0.749 117 L CB -0.697 41.214 42.059 -0.246 0.000 0.901 117 L HN 0.010 nan 8.230 nan 0.000 0.433 118 K N 0.525 121.023 120.400 0.165 0.000 2.009 118 K HA -0.195 4.126 4.320 0.001 0.000 0.210 118 K C 1.947 178.510 176.600 -0.061 0.000 1.049 118 K CA 1.562 57.887 56.287 0.064 0.000 0.929 118 K CB -0.255 32.215 32.500 -0.051 0.000 0.714 118 K HN 0.398 nan 8.250 nan 0.000 0.440 119 E N 0.480 120.597 120.200 -0.139 0.000 2.038 119 E HA -0.208 4.142 4.350 0.001 0.000 0.195 119 E C 2.059 178.514 176.600 -0.243 0.000 1.000 119 E CA 1.062 57.354 56.400 -0.180 0.000 0.803 119 E CB -0.212 29.368 29.700 -0.199 0.000 0.750 119 E HN 0.050 nan 8.360 nan 0.000 0.448 120 L N 1.077 122.033 121.223 -0.444 0.000 2.013 120 L HA -0.221 4.120 4.340 0.001 0.000 0.212 120 L C 2.130 178.880 176.870 -0.200 0.000 1.073 120 L CA 1.882 56.470 54.840 -0.420 0.000 0.753 120 L CB -0.402 41.271 42.059 -0.643 0.000 0.890 120 L HN 0.220 nan 8.230 nan 0.000 0.432 121 H N -1.649 117.389 119.070 -0.053 0.000 2.546 121 H HA 0.121 4.677 4.556 0.000 0.000 0.277 121 H C 2.107 177.434 175.328 -0.001 0.000 1.004 121 H CA 1.026 57.078 56.048 0.008 0.000 1.231 121 H CB -0.116 29.700 29.762 0.089 0.000 1.382 121 H HN 0.374 nan 8.280 nan 0.000 0.580 122 S N 0.171 115.905 115.700 0.058 0.000 2.575 122 S HA 0.162 4.633 4.470 0.001 0.000 0.215 122 S C 0.972 175.568 174.600 -0.007 0.000 0.966 122 S CA -0.223 57.987 58.200 0.018 0.000 0.911 122 S CB 0.328 63.519 63.200 -0.015 0.000 0.780 122 S HN 0.193 nan 8.310 nan 0.000 0.514 123 I N 3.297 123.859 120.570 -0.012 0.000 2.494 123 I HA 0.012 4.182 4.170 0.001 0.000 0.289 123 I C 0.296 176.408 176.117 -0.009 0.000 1.106 123 I CA 0.067 61.359 61.300 -0.012 0.000 1.369 123 I CB 0.268 38.273 38.000 0.009 0.000 1.410 123 I HN 0.122 nan 8.210 nan 0.000 0.523 124 E N 6.155 126.346 120.200 -0.015 0.000 2.498 124 E HA -0.054 4.296 4.350 0.001 0.000 0.252 124 E C 0.630 177.197 176.600 -0.055 0.000 1.025 124 E CA -0.134 56.249 56.400 -0.028 0.000 0.938 124 E CB 1.054 30.745 29.700 -0.016 0.000 0.947 124 E HN 0.522 nan 8.360 nan 0.000 0.478 125 I N 1.894 122.365 120.570 -0.164 0.000 2.260 125 I HA -0.102 4.068 4.170 0.001 0.000 0.237 125 I C 0.571 176.446 176.117 -0.402 0.000 1.075 125 I CA 0.931 61.953 61.300 -0.464 0.000 1.376 125 I CB -0.775 36.903 38.000 -0.537 0.000 1.107 125 I HN 0.639 nan 8.210 nan 0.000 0.420 126 D N -0.698 119.588 120.400 -0.190 0.000 4.288 126 D HA -0.162 4.479 4.640 0.001 0.000 0.248 126 D C 0.642 176.933 176.300 -0.015 0.000 1.054 126 D CA 0.076 54.039 54.000 -0.062 0.000 1.179 126 D CB -1.068 39.739 40.800 0.013 0.000 0.859 126 D HN 0.286 nan 8.370 nan 0.000 0.402 127 C N 2.675 121.980 119.300 0.008 0.000 2.511 127 C HA 0.040 4.501 4.460 0.001 0.000 0.277 127 C C 2.670 177.710 174.990 0.085 0.000 1.451 127 C CA 0.600 59.659 59.018 0.068 0.000 1.735 127 C CB -1.488 26.280 27.740 0.046 0.000 1.704 127 C HN 0.698 nan 8.230 nan 0.000 0.571 128 S N 0.628 116.371 115.700 0.072 0.000 2.368 128 S HA -0.070 4.401 4.470 0.001 0.000 0.225 128 S C 0.864 175.512 174.600 0.080 0.000 1.030 128 S CA 0.925 59.163 58.200 0.064 0.000 0.999 128 S CB -0.159 63.073 63.200 0.053 0.000 0.844 128 S HN 0.378 nan 8.310 nan 0.000 0.459 129 V N 3.458 123.449 119.914 0.129 0.000 2.599 129 V HA 0.053 4.173 4.120 0.001 0.000 0.300 129 V C 1.593 177.727 176.094 0.067 0.000 1.034 129 V CA 0.557 62.929 62.300 0.120 0.000 1.115 129 V CB 1.028 32.977 31.823 0.211 0.000 0.934 129 V HN 0.664 nan 8.190 nan 0.000 0.485 130 S N 4.476 120.175 115.700 -0.002 0.000 2.419 130 S HA -0.134 4.336 4.470 0.001 0.000 0.233 130 S C 1.689 176.226 174.600 -0.105 0.000 1.016 130 S CA 0.684 58.863 58.200 -0.034 0.000 0.974 130 S CB -0.262 62.916 63.200 -0.036 0.000 0.786 130 S HN 0.655 nan 8.310 nan 0.000 0.492 131 L N -0.100 120.981 121.223 -0.237 0.000 2.362 131 L HA 0.122 4.462 4.340 0.001 0.000 0.219 131 L C 1.054 177.592 176.870 -0.553 0.000 1.134 131 L CA 1.626 56.193 54.840 -0.455 0.000 0.807 131 L CB -0.672 40.957 42.059 -0.717 0.000 0.927 131 L HN 0.362 nan 8.230 nan 0.000 0.447 132 F N -1.457 118.464 119.950 -0.048 0.000 2.712 132 F HA 0.032 4.560 4.527 0.001 0.000 0.297 132 F C 2.614 178.402 175.800 -0.021 0.000 1.114 132 F CA 0.535 58.517 58.000 -0.030 0.000 1.305 132 F CB -0.112 38.840 39.000 -0.081 0.000 1.086 132 F HN 0.073 nan 8.300 nan 0.000 0.599 133 S N -0.207 115.560 115.700 0.112 0.000 2.406 133 S HA -0.149 4.322 4.470 0.001 0.000 0.228 133 S C 1.318 175.929 174.600 0.019 0.000 1.020 133 S CA 1.520 59.758 58.200 0.062 0.000 0.965 133 S CB -0.447 62.777 63.200 0.041 0.000 0.798 133 S HN 0.207 nan 8.310 nan 0.000 0.488 134 D N 1.910 122.300 120.400 -0.016 0.000 2.312 134 D HA 0.270 4.910 4.640 0.001 0.000 0.211 134 D C 1.859 178.114 176.300 -0.075 0.000 0.964 134 D CA 1.021 54.991 54.000 -0.049 0.000 0.877 134 D CB -0.196 40.561 40.800 -0.073 0.000 0.924 134 D HN 0.600 nan 8.370 nan 0.000 0.515 135 A N -0.158 122.630 122.820 -0.054 0.000 2.147 135 A HA 0.164 4.484 4.320 0.001 0.000 0.211 135 A C 1.000 178.572 177.584 -0.020 0.000 1.160 135 A CA -0.249 51.728 52.037 -0.100 0.000 0.781 135 A CB -0.106 18.871 19.000 -0.038 0.000 0.842 135 A HN 0.180 nan 8.150 nan 0.000 0.475 136 L N 0.417 121.659 121.223 0.032 0.000 2.490 136 L HA 0.054 4.394 4.340 0.001 0.000 0.274 136 L C 1.469 178.357 176.870 0.029 0.000 1.201 136 L CA 0.087 54.957 54.840 0.051 0.000 0.869 136 L CB 1.515 43.608 42.059 0.056 0.000 1.123 136 L HN 0.176 nan 8.230 nan 0.000 0.484 137 V N 5.011 124.956 119.914 0.053 0.000 2.521 137 V HA 0.063 4.183 4.120 0.001 0.000 0.239 137 V C 0.556 176.689 176.094 0.065 0.000 1.053 137 V CA 0.423 62.748 62.300 0.043 0.000 1.073 137 V CB -0.156 31.694 31.823 0.044 0.000 0.746 137 V HN 1.064 nan 8.190 nan 0.000 0.476 138 N N 1.112 119.877 118.700 0.108 0.000 2.441 138 N HA -0.206 4.534 4.740 0.001 0.000 0.292 138 N C 0.388 175.999 175.510 0.169 0.000 1.378 138 N CA 0.718 53.843 53.050 0.126 0.000 0.651 138 N CB -0.304 38.229 38.487 0.076 0.000 0.926 138 N HN 0.364 nan 8.380 nan 0.000 0.517 139 K N 2.681 123.250 120.400 0.282 0.000 2.103 139 K HA -0.045 4.275 4.320 0.001 0.000 0.204 139 K C 1.961 178.864 176.600 0.505 0.000 1.052 139 K CA 1.553 58.020 56.287 0.299 0.000 0.945 139 K CB -0.023 32.678 32.500 0.334 0.000 0.722 139 K HN 0.538 nan 8.250 nan 0.000 0.443 140 K N 0.256 121.033 120.400 0.627 0.000 2.097 140 K HA -0.157 4.163 4.320 0.001 0.000 0.206 140 K C 0.920 177.701 176.600 0.302 0.000 1.049 140 K CA 2.008 58.592 56.287 0.495 0.000 0.933 140 K CB -0.117 32.372 32.500 -0.018 0.000 0.717 140 K HN 0.111 nan 8.250 nan 0.000 0.442 141 D N 0.727 121.238 120.400 0.185 0.000 2.078 141 D HA -0.193 4.447 4.640 0.001 0.000 0.193 141 D C 1.721 178.087 176.300 0.110 0.000 0.990 141 D CA 1.335 55.399 54.000 0.107 0.000 0.827 141 D CB -0.133 40.707 40.800 0.067 0.000 0.975 141 D HN 0.217 nan 8.370 nan 0.000 0.451 142 K N -0.289 120.163 120.400 0.088 0.000 2.211 142 K HA -0.136 4.184 4.320 0.001 0.000 0.204 142 K C 1.918 178.564 176.600 0.076 0.000 1.047 142 K CA 0.749 57.056 56.287 0.032 0.000 0.935 142 K CB -0.251 32.220 32.500 -0.048 0.000 0.728 142 K HN 0.159 nan 8.250 nan 0.000 0.452 143 F N 0.993 121.041 119.950 0.163 0.000 2.084 143 F HA -0.164 4.363 4.527 0.000 0.000 0.296 143 F C 2.079 177.950 175.800 0.118 0.000 1.111 143 F CA 0.939 59.089 58.000 0.249 0.000 1.224 143 F CB -0.021 39.169 39.000 0.317 0.000 0.991 143 F HN -0.056 nan 8.300 nan 0.000 0.471 144 L N -0.516 120.838 121.223 0.218 0.000 2.201 144 L HA -0.203 4.138 4.340 0.001 0.000 0.212 144 L C 2.203 179.045 176.870 -0.046 0.000 1.105 144 L CA 1.047 55.867 54.840 -0.033 0.000 0.775 144 L CB -0.575 41.473 42.059 -0.019 0.000 0.913 144 L HN 0.247 nan 8.230 nan 0.000 0.440 145 Q N -0.398 119.420 119.800 0.030 0.000 2.230 145 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 145 Q C 1.341 177.358 176.000 0.028 0.000 0.963 145 Q CA 1.110 56.922 55.803 0.016 0.000 0.866 145 Q CB 0.062 28.815 28.738 0.026 0.000 0.931 145 Q HN 0.410 nan 8.270 nan 0.000 0.452 146 D N 0.295 120.749 120.400 0.090 0.000 2.317 146 D HA -0.089 4.551 4.640 0.001 0.000 0.211 146 D C 1.488 177.841 176.300 0.088 0.000 0.966 146 D CA 0.794 54.887 54.000 0.156 0.000 0.876 146 D CB 0.114 41.124 40.800 0.350 0.000 0.927 146 D HN 0.102 nan 8.370 nan 0.000 0.519 147 K N 0.368 120.687 120.400 -0.136 0.000 2.186 147 K HA -0.058 4.263 4.320 0.001 0.000 0.202 147 K C 1.830 178.328 176.600 -0.171 0.000 1.052 147 K CA 0.643 56.699 56.287 -0.385 0.000 0.965 147 K CB 0.294 32.298 32.500 -0.827 0.000 0.746 147 K HN -0.200 nan 8.250 nan 0.000 0.457 148 K N 1.144 121.479 120.400 -0.110 0.000 2.167 148 K HA -0.025 4.295 4.320 0.001 0.000 0.203 148 K C 1.964 178.538 176.600 -0.043 0.000 1.052 148 K CA 0.638 56.883 56.287 -0.070 0.000 0.956 148 K CB -0.060 32.408 32.500 -0.053 0.000 0.735 148 K HN 0.256 nan 8.250 nan 0.000 0.451 149 L N 0.621 121.829 121.223 -0.024 0.000 2.270 149 L HA -0.084 4.257 4.340 0.001 0.000 0.210 149 L C 2.126 178.985 176.870 -0.018 0.000 1.104 149 L CA 0.330 55.160 54.840 -0.017 0.000 0.804 149 L CB -0.014 42.047 42.059 0.003 0.000 0.937 149 L HN 0.056 nan 8.230 nan 0.000 0.450 150 L N -0.331 120.893 121.223 0.001 0.000 2.068 150 L HA -0.135 4.206 4.340 0.001 0.000 0.204 150 L C 2.184 179.050 176.870 -0.007 0.000 1.076 150 L CA 1.589 56.437 54.840 0.013 0.000 0.753 150 L CB -0.419 41.689 42.059 0.080 0.000 0.910 150 L HN 0.201 nan 8.230 nan 0.000 0.439 151 I N -0.742 119.815 120.570 -0.021 0.000 2.361 151 I HA -0.251 3.920 4.170 0.001 0.000 0.251 151 I C 2.516 178.615 176.117 -0.030 0.000 1.133 151 I CA 1.752 63.036 61.300 -0.025 0.000 1.413 151 I CB -0.312 37.663 38.000 -0.042 0.000 1.073 151 I HN 0.542 nan 8.210 nan 0.000 0.424 152 S N -0.088 115.589 115.700 -0.038 0.000 2.371 152 S HA -0.046 4.424 4.470 0.001 0.000 0.221 152 S C 2.215 176.779 174.600 -0.060 0.000 1.036 152 S CA 0.942 59.115 58.200 -0.046 0.000 0.965 152 S CB -1.022 62.149 63.200 -0.048 0.000 0.845 152 S HN 0.446 nan 8.310 nan 0.000 0.475 153 I N 1.536 122.064 120.570 -0.071 0.000 2.423 153 I HA -0.125 4.046 4.170 0.001 0.000 0.254 153 I C 2.008 178.080 176.117 -0.074 0.000 1.151 153 I CA 1.102 62.343 61.300 -0.098 0.000 1.421 153 I CB -0.251 37.688 38.000 -0.102 0.000 1.079 153 I HN 0.334 nan 8.210 nan 0.000 0.431 154 L N -0.022 121.174 121.223 -0.046 0.000 2.450 154 L HA -0.201 4.140 4.340 0.001 0.000 0.224 154 L C 2.213 179.064 176.870 -0.032 0.000 1.149 154 L CA 1.196 56.018 54.840 -0.031 0.000 0.816 154 L CB -0.280 41.772 42.059 -0.012 0.000 0.932 154 L HN 0.366 nan 8.230 nan 0.000 0.449 155 E N -0.408 119.768 120.200 -0.040 0.000 2.500 155 E HA -0.089 4.262 4.350 0.001 0.000 0.217 155 E C 1.822 178.393 176.600 -0.047 0.000 0.848 155 E CA -0.146 56.233 56.400 -0.036 0.000 1.217 155 E CB 0.399 30.082 29.700 -0.028 0.000 1.217 155 E HN 0.186 nan 8.360 nan 0.000 0.573 156 K N 0.878 121.237 120.400 -0.068 0.000 2.362 156 K HA -0.206 4.115 4.320 0.001 0.000 0.202 156 K C 1.578 178.127 176.600 -0.085 0.000 1.045 156 K CA 1.758 57.994 56.287 -0.085 0.000 0.936 156 K CB 0.204 32.626 32.500 -0.130 0.000 0.747 156 K HN 0.137 nan 8.250 nan 0.000 0.467 157 E N -1.805 118.350 120.200 -0.076 0.000 2.940 157 E HA 0.044 4.394 4.350 0.001 0.000 0.203 157 E C 0.012 176.594 176.600 -0.031 0.000 0.995 157 E CA -0.227 56.140 56.400 -0.054 0.000 1.396 157 E CB 0.686 30.346 29.700 -0.067 0.000 1.310 157 E HN -0.000 nan 8.360 nan 0.000 0.613 158 Q N -0.450 119.331 119.800 -0.031 0.000 2.943 158 Q HA 0.311 4.652 4.340 0.001 0.000 0.341 158 Q C -0.948 175.040 176.000 -0.019 0.000 0.858 158 Q CA -0.910 54.882 55.803 -0.020 0.000 0.804 158 Q CB 1.255 29.985 28.738 -0.013 0.000 1.399 158 Q HN 0.324 nan 8.270 nan 0.000 0.511 159 L N 1.667 122.882 121.223 -0.013 0.000 3.291 159 L HA -0.217 4.123 4.340 0.001 0.000 0.659 159 L C -0.899 175.965 176.870 -0.010 0.000 1.042 159 L CA -0.063 54.771 54.840 -0.010 0.000 1.256 159 L CB -0.221 41.832 42.059 -0.011 0.000 1.596 159 L HN 0.534 nan 8.230 nan 0.000 0.819 160 L N 4.192 125.410 121.223 -0.008 0.000 3.035 160 L HA 0.366 4.706 4.340 0.001 0.000 0.232 160 L C 0.698 177.566 176.870 -0.004 0.000 1.341 160 L CA 0.371 55.207 54.840 -0.007 0.000 1.177 160 L CB 0.257 42.311 42.059 -0.007 0.000 1.555 160 L HN 0.506 nan 8.230 nan 0.000 0.473 161 T N -1.009 113.544 114.554 -0.002 0.000 2.899 161 T HA 0.248 4.598 4.350 0.001 0.000 0.284 161 T C 0.153 174.855 174.700 0.004 0.000 1.004 161 T CA -0.270 61.830 62.100 0.000 0.000 1.043 161 T CB 1.124 69.992 68.868 0.001 0.000 1.013 161 T HN 0.222 nan 8.240 nan 0.000 0.518 162 D N 0.160 120.563 120.400 0.005 0.000 2.593 162 D HA 0.174 4.815 4.640 0.001 0.000 0.241 162 D C 0.970 177.278 176.300 0.014 0.000 1.257 162 D CA -0.239 53.766 54.000 0.008 0.000 0.828 162 D CB 0.596 41.398 40.800 0.004 0.000 1.049 162 D HN 0.313 nan 8.370 nan 0.000 0.490 163 E N 0.665 120.875 120.200 0.016 0.000 2.192 163 E HA 0.026 4.376 4.350 0.001 0.000 0.196 163 E C 2.137 178.769 176.600 0.053 0.000 0.922 163 E CA 0.452 56.863 56.400 0.018 0.000 0.924 163 E CB -0.329 29.367 29.700 -0.007 0.000 0.911 163 E HN 0.239 nan 8.360 nan 0.000 0.478 164 M N 1.822 121.465 119.600 0.071 0.000 2.539 164 M HA 0.025 4.505 4.480 0.001 0.000 0.261 164 M C 0.694 177.088 176.300 0.157 0.000 1.069 164 M CA 0.720 56.129 55.300 0.181 0.000 1.081 164 M CB -0.972 31.737 32.600 0.181 0.000 1.412 164 M HN -0.127 nan 8.290 nan 0.000 0.482 165 L N 0.452 121.725 121.223 0.083 0.000 2.305 165 L HA 0.490 4.830 4.340 0.001 0.000 0.281 165 L C 0.206 177.111 176.870 0.060 0.000 1.085 165 L CA 0.285 55.157 54.840 0.054 0.000 0.813 165 L CB 0.345 42.420 42.059 0.026 0.000 1.157 165 L HN 0.515 nan 8.230 nan 0.000 0.436 166 E N -0.736 119.494 120.200 0.050 0.000 4.209 166 E HA -0.269 4.081 4.350 0.001 0.000 0.398 166 E C 1.116 177.772 176.600 0.092 0.000 0.551 166 E CA 1.428 57.860 56.400 0.053 0.000 1.443 166 E CB -1.054 28.674 29.700 0.046 0.000 1.896 166 E HN 0.981 nan 8.360 nan 0.000 0.371 167 H N 0.973 120.046 119.070 0.005 0.000 2.460 167 H HA 0.122 4.679 4.556 0.001 0.000 0.297 167 H C 2.272 177.595 175.328 -0.008 0.000 1.023 167 H CA 1.040 57.088 56.048 -0.001 0.000 1.321 167 H CB 0.284 30.046 29.762 0.000 0.000 1.455 167 H HN 0.307 nan 8.280 nan 0.000 0.539 168 I N -0.635 119.799 120.570 -0.226 0.000 2.614 168 I HA -0.076 4.094 4.170 0.001 0.000 0.258 168 I C 2.164 178.277 176.117 -0.005 0.000 1.189 168 I CA 1.313 62.492 61.300 -0.203 0.000 1.462 168 I CB -0.419 37.572 38.000 -0.016 0.000 1.092 168 I HN 0.230 nan 8.210 nan 0.000 0.442 169 E N 1.641 121.838 120.200 -0.005 0.000 2.204 169 E HA -0.162 4.188 4.350 0.001 0.000 0.194 169 E C 1.763 178.360 176.600 -0.004 0.000 0.989 169 E CA 1.758 58.170 56.400 0.020 0.000 0.824 169 E CB 0.067 29.771 29.700 0.007 0.000 0.756 169 E HN 0.586 nan 8.360 nan 0.000 0.477 170 T N 0.467 114.982 114.554 -0.064 0.000 2.978 170 T HA -0.015 4.335 4.350 0.001 0.000 0.262 170 T C 1.741 176.315 174.700 -0.211 0.000 1.063 170 T CA 0.362 62.413 62.100 -0.082 0.000 1.140 170 T CB -0.037 68.820 68.868 -0.017 0.000 0.886 170 T HN 0.063 nan 8.240 nan 0.000 0.470 171 I N 0.770 121.104 120.570 -0.393 0.000 2.118 171 I HA -0.192 3.978 4.170 0.001 0.000 0.241 171 I C 1.944 177.620 176.117 -0.735 0.000 1.070 171 I CA 1.703 62.526 61.300 -0.796 0.000 1.327 171 I CB -0.427 36.998 38.000 -0.957 0.000 1.034 171 I HN 0.257 nan 8.210 nan 0.000 0.405 172 Y N -0.192 119.907 120.300 -0.336 0.000 2.337 172 Y HA -0.132 4.419 4.550 0.001 0.000 0.293 172 Y C 2.503 178.292 175.900 -0.185 0.000 1.123 172 Y CA 1.157 59.110 58.100 -0.245 0.000 1.201 172 Y CB -0.498 37.880 38.460 -0.137 0.000 1.011 172 Y HN 0.236 nan 8.280 nan 0.000 0.545 173 E N 0.760 120.954 120.200 -0.010 0.000 2.049 173 E HA -0.270 4.081 4.350 0.001 0.000 0.198 173 E C 1.615 178.195 176.600 -0.032 0.000 1.007 173 E CA 1.682 58.072 56.400 -0.017 0.000 0.809 173 E CB -0.110 29.581 29.700 -0.015 0.000 0.749 173 E HN 0.436 nan 8.360 nan 0.000 0.450 174 N N 0.611 119.272 118.700 -0.065 0.000 2.149 174 N HA -0.155 4.585 4.740 0.001 0.000 0.188 174 N C 2.054 177.552 175.510 -0.021 0.000 1.019 174 N CA 1.183 54.220 53.050 -0.022 0.000 0.857 174 N CB -0.274 38.218 38.487 0.008 0.000 0.997 174 N HN 0.333 nan 8.380 nan 0.000 0.426 175 I N 0.562 121.063 120.570 -0.115 0.000 2.133 175 I HA -0.218 3.953 4.170 0.001 0.000 0.238 175 I C 1.494 177.598 176.117 -0.021 0.000 1.074 175 I CA 0.842 62.044 61.300 -0.163 0.000 1.342 175 I CB -0.258 37.453 38.000 -0.481 0.000 1.053 175 I HN -0.012 nan 8.210 nan 0.000 0.404 176 L N 0.950 122.173 121.223 0.001 0.000 2.549 176 L HA -0.150 4.190 4.340 0.001 0.000 0.230 176 L C 1.833 178.754 176.870 0.085 0.000 1.162 176 L CA 1.196 56.080 54.840 0.074 0.000 0.834 176 L CB -1.026 41.010 42.059 -0.039 0.000 0.947 176 L HN 0.288 nan 8.230 nan 0.000 0.452 177 N N 0.132 118.880 118.700 0.081 0.000 2.336 177 N HA -0.009 4.731 4.740 0.001 0.000 0.189 177 N C -0.133 175.445 175.510 0.113 0.000 1.113 177 N CA 0.064 53.157 53.050 0.071 0.000 0.858 177 N CB -0.028 38.485 38.487 0.044 0.000 0.970 177 N HN 0.423 nan 8.380 nan 0.000 0.471 178 N N 0.271 119.073 118.700 0.171 0.000 2.415 178 N HA 0.204 4.944 4.740 0.001 0.000 0.246 178 N C 0.870 176.518 175.510 0.230 0.000 1.078 178 N CA -0.242 52.898 53.050 0.150 0.000 0.942 178 N CB 1.531 40.061 38.487 0.072 0.000 1.140 178 N HN 0.035 nan 8.380 nan 0.000 0.501 179 A N 2.235 125.156 122.820 0.167 0.000 1.877 179 A HA -0.162 4.159 4.320 0.001 0.000 0.216 179 A C 2.085 179.780 177.584 0.185 0.000 1.186 179 A CA 1.708 53.850 52.037 0.176 0.000 0.620 179 A CB -0.799 18.267 19.000 0.111 0.000 0.822 179 A HN 0.580 nan 8.150 nan 0.000 0.443 180 V N -2.641 117.348 119.914 0.126 0.000 3.078 180 V HA -0.073 4.047 4.120 0.001 0.000 0.265 180 V C 2.060 178.210 176.094 0.092 0.000 1.122 180 V CA 1.744 64.110 62.300 0.110 0.000 1.141 180 V CB -0.830 31.041 31.823 0.079 0.000 0.735 180 V HN 0.290 nan 8.190 nan 0.000 0.498 181 L N -1.152 120.081 121.223 0.016 0.000 2.465 181 L HA 0.265 4.605 4.340 0.001 0.000 0.224 181 L C 1.698 178.294 176.870 -0.456 0.000 1.145 181 L CA 1.795 56.469 54.840 -0.276 0.000 0.834 181 L CB -0.199 41.564 42.059 -0.494 0.000 0.944 181 L HN 0.384 nan 8.230 nan 0.000 0.451 182 F N -2.383 117.716 119.950 0.248 0.000 2.815 182 F HA 0.225 4.752 4.527 0.000 0.000 0.328 182 F C 0.895 176.654 175.800 -0.069 0.000 0.982 182 F CA -0.569 57.537 58.000 0.177 0.000 1.154 182 F CB 0.098 39.141 39.000 0.072 0.000 0.980 182 F HN -0.363 nan 8.300 nan 0.000 0.603 183 K N 2.947 123.467 120.400 0.200 0.000 2.083 183 K HA 0.208 4.528 4.320 0.001 0.000 0.246 183 K C -1.350 175.325 176.600 0.125 0.000 1.160 183 K CA 0.104 56.435 56.287 0.074 0.000 1.060 183 K CB -0.569 31.988 32.500 0.095 0.000 1.417 183 K HN 0.311 nan 8.250 nan 0.000 0.329 184 Y N -2.666 117.679 120.300 0.074 0.000 2.655 184 Y HA 0.389 4.939 4.550 0.000 0.000 0.336 184 Y C -0.549 175.375 175.900 0.041 0.000 1.154 184 Y CA -1.430 56.699 58.100 0.049 0.000 1.055 184 Y CB 0.839 39.324 38.460 0.041 0.000 1.295 184 Y HN -0.057 nan 8.280 nan 0.000 0.465 185 T N 3.828 118.544 114.554 0.270 0.000 2.749 185 T HA 0.466 4.816 4.350 0.001 0.000 0.287 185 T C -2.673 172.173 174.700 0.244 0.000 0.970 185 T CA -1.264 60.936 62.100 0.166 0.000 0.980 185 T CB 0.975 69.900 68.868 0.094 0.000 0.924 185 T HN 0.377 nan 8.240 nan 0.000 0.456 186 P HA 0.427 nan 4.420 nan 0.000 0.272 186 P C -0.510 176.856 177.300 0.109 0.000 1.230 186 P CA -0.470 62.743 63.100 0.189 0.000 0.788 186 P CB 0.331 32.110 31.700 0.131 0.000 0.949 187 C N -0.419 118.941 119.300 0.100 0.000 3.165 187 C HA 0.467 4.927 4.460 0.001 0.000 0.345 187 C C -1.037 174.033 174.990 0.134 0.000 1.367 187 C CA -1.126 57.945 59.018 0.089 0.000 1.205 187 C CB -0.142 27.661 27.740 0.104 0.000 1.447 187 C HN 0.514 nan 8.230 nan 0.000 0.451 188 L N 2.903 124.215 121.223 0.148 0.000 2.433 188 L HA 0.556 4.897 4.340 0.001 0.000 0.275 188 L C 0.360 177.404 176.870 0.290 0.000 1.128 188 L CA 0.507 55.475 54.840 0.213 0.000 0.875 188 L CB 0.567 42.719 42.059 0.155 0.000 1.171 188 L HN 1.213 nan 8.230 nan 0.000 0.463 189 V N 3.125 123.218 119.914 0.298 0.000 2.448 189 V HA 0.340 4.460 4.120 0.001 0.000 0.295 189 V C 1.235 177.516 176.094 0.312 0.000 1.025 189 V CA -0.565 61.906 62.300 0.285 0.000 0.859 189 V CB 1.256 33.175 31.823 0.161 0.000 0.988 189 V HN 0.893 nan 8.190 nan 0.000 0.431 190 H N 4.787 123.962 119.070 0.175 0.000 2.319 190 H HA -0.160 4.396 4.556 0.001 0.000 0.299 190 H C 1.660 177.064 175.328 0.126 0.000 1.092 190 H CA 2.675 58.805 56.048 0.137 0.000 1.302 190 H CB 0.303 30.054 29.762 -0.019 0.000 1.373 190 H HN 1.069 nan 8.280 nan 0.000 0.497 191 N N -0.354 118.483 118.700 0.228 0.000 2.941 191 N HA -0.179 4.561 4.740 0.001 0.000 0.201 191 N C -0.613 174.993 175.510 0.160 0.000 0.944 191 N CA 1.375 54.504 53.050 0.131 0.000 1.027 191 N CB -1.291 37.235 38.487 0.066 0.000 0.992 191 N HN 0.503 nan 8.380 nan 0.000 0.585 192 D N -0.503 120.097 120.400 0.334 0.000 2.952 192 D HA 0.157 4.797 4.640 0.001 0.000 0.373 192 D C -0.998 175.463 176.300 0.268 0.000 1.360 192 D CA -0.434 53.719 54.000 0.255 0.000 0.788 192 D CB -0.762 40.132 40.800 0.157 0.000 1.192 192 D HN 0.166 nan 8.370 nan 0.000 0.462 193 F N 1.640 121.583 119.950 -0.012 0.000 2.651 193 F HA 0.271 4.798 4.527 0.001 0.000 0.347 193 F C -0.075 175.583 175.800 -0.237 0.000 1.284 193 F CA 0.132 57.951 58.000 -0.302 0.000 1.175 193 F CB -0.123 38.703 39.000 -0.290 0.000 1.542 193 F HN -0.196 nan 8.300 nan 0.000 0.661 194 S N 2.151 117.577 115.700 -0.456 0.000 2.634 194 S HA 0.644 5.114 4.470 0.001 0.000 0.296 194 S C 0.897 175.189 174.600 -0.512 0.000 1.104 194 S CA -0.293 57.663 58.200 -0.406 0.000 0.920 194 S CB 1.787 64.865 63.200 -0.204 0.000 1.111 194 S HN 0.551 nan 8.310 nan 0.000 0.493 195 A N 1.467 124.008 122.820 -0.465 0.000 2.076 195 A HA -0.135 4.185 4.320 0.001 0.000 0.220 195 A C 1.527 179.009 177.584 -0.170 0.000 1.160 195 A CA 1.731 53.546 52.037 -0.371 0.000 0.653 195 A CB -0.689 18.069 19.000 -0.403 0.000 0.801 195 A HN 0.697 nan 8.150 nan 0.000 0.455 196 N N 0.714 119.320 118.700 -0.157 0.000 2.331 196 N HA -0.062 4.678 4.740 0.001 0.000 0.180 196 N C 0.509 175.953 175.510 -0.109 0.000 1.019 196 N CA 0.959 53.959 53.050 -0.083 0.000 0.881 196 N CB -0.193 38.263 38.487 -0.051 0.000 0.972 196 N HN 0.427 nan 8.380 nan 0.000 0.435 197 N N -0.012 118.568 118.700 -0.199 0.000 2.279 197 N HA 0.178 4.919 4.740 0.001 0.000 0.226 197 N C -0.500 174.791 175.510 -0.364 0.000 1.126 197 N CA 0.153 53.080 53.050 -0.206 0.000 0.846 197 N CB 0.400 38.800 38.487 -0.145 0.000 1.050 197 N HN 0.280 nan 8.380 nan 0.000 0.502 198 M N 0.362 119.703 119.600 -0.431 0.000 2.602 198 M HA 0.490 4.970 4.480 0.001 0.000 0.312 198 M C -0.862 175.046 176.300 -0.654 0.000 1.181 198 M CA -0.723 54.180 55.300 -0.663 0.000 0.910 198 M CB 2.572 34.616 32.600 -0.927 0.000 1.723 198 M HN -0.292 nan 8.290 nan 0.000 0.459 199 I N 2.080 122.227 120.570 -0.704 0.000 2.433 199 I HA 0.534 4.704 4.170 0.001 0.000 0.292 199 I C -1.012 174.774 176.117 -0.552 0.000 1.001 199 I CA -0.531 60.505 61.300 -0.441 0.000 1.119 199 I CB 1.194 39.109 38.000 -0.142 0.000 1.289 199 I HN 0.581 nan 8.210 nan 0.000 0.438 200 F N 4.820 124.793 119.950 0.038 0.000 2.561 200 F HA 0.669 5.196 4.527 0.000 0.000 0.321 200 F C 0.370 176.179 175.800 0.016 0.000 1.065 200 F CA -0.806 57.230 58.000 0.060 0.000 0.934 200 F CB 1.826 40.850 39.000 0.041 0.000 1.215 200 F HN 0.194 nan 8.300 nan 0.000 0.471 201 R N 0.642 121.272 120.500 0.217 0.000 2.574 201 R HA 0.310 4.651 4.340 0.001 0.000 0.288 201 R C -0.987 175.367 176.300 0.089 0.000 1.004 201 R CA -1.229 54.897 56.100 0.043 0.000 0.895 201 R CB 1.586 31.785 30.300 -0.169 0.000 1.191 201 R HN 0.778 nan 8.270 nan 0.000 0.444 202 N N 2.730 121.457 118.700 0.044 0.000 2.705 202 N HA -0.249 4.491 4.740 0.001 0.000 0.255 202 N C -0.685 174.863 175.510 0.064 0.000 1.008 202 N CA 0.747 53.821 53.050 0.041 0.000 0.742 202 N CB -0.712 37.794 38.487 0.033 0.000 0.906 202 N HN 0.799 nan 8.380 nan 0.000 0.541 203 N N -2.168 116.568 118.700 0.060 0.000 2.753 203 N HA -0.217 4.523 4.740 0.001 0.000 0.251 203 N C -0.901 174.679 175.510 0.116 0.000 1.097 203 N CA 1.178 54.245 53.050 0.029 0.000 0.786 203 N CB -0.421 38.062 38.487 -0.007 0.000 1.137 203 N HN 0.486 nan 8.380 nan 0.000 0.566 204 R N 0.331 120.967 120.500 0.228 0.000 2.686 204 R HA 0.399 4.740 4.340 0.001 0.000 0.286 204 R C 0.008 176.587 176.300 0.465 0.000 0.969 204 R CA -1.008 55.282 56.100 0.316 0.000 0.898 204 R CB 1.362 31.821 30.300 0.266 0.000 1.183 204 R HN 0.115 nan 8.270 nan 0.000 0.456 205 L N 2.401 123.889 121.223 0.441 0.000 2.559 205 L HA 0.000 4.341 4.340 0.001 0.000 0.274 205 L C 0.500 177.509 176.870 0.232 0.000 1.205 205 L CA 0.745 55.690 54.840 0.176 0.000 0.907 205 L CB 0.013 41.967 42.059 -0.176 0.000 1.153 205 L HN 0.674 nan 8.230 nan 0.000 0.490 206 F N 3.736 123.649 119.950 -0.063 0.000 2.557 206 F HA 0.549 5.076 4.527 0.000 0.000 0.278 206 F C 0.934 176.743 175.800 0.014 0.000 1.051 206 F CA 0.530 58.551 58.000 0.034 0.000 1.357 206 F CB 0.307 39.297 39.000 -0.016 0.000 1.104 206 F HN 0.500 nan 8.300 nan 0.000 0.654 207 G N 0.151 108.839 108.800 -0.186 0.000 2.684 207 G HA2 0.553 4.513 3.960 0.001 0.000 0.290 207 G HA3 0.553 4.513 3.960 0.001 0.000 0.290 207 G C -2.248 172.461 174.900 -0.318 0.000 1.425 207 G CA -0.563 44.391 45.100 -0.245 0.000 0.822 207 G HN -0.029 nan 8.290 nan 0.000 0.482 208 V N 1.163 120.940 119.914 -0.227 0.000 2.577 208 V HA 0.627 4.747 4.120 0.001 0.000 0.303 208 V C 0.123 176.245 176.094 0.046 0.000 1.042 208 V CA -0.580 61.546 62.300 -0.291 0.000 0.872 208 V CB 1.113 32.569 31.823 -0.612 0.000 0.998 208 V HN 0.873 nan 8.190 nan 0.000 0.423 209 I N -0.366 120.199 120.570 -0.008 0.000 3.264 209 I HA 0.745 4.915 4.170 0.001 0.000 0.309 209 I C -0.464 175.795 176.117 0.235 0.000 1.099 209 I CA -0.866 60.541 61.300 0.179 0.000 0.989 209 I CB 1.964 40.008 38.000 0.073 0.000 1.250 209 I HN 0.517 nan 8.210 nan 0.000 0.478 210 D N 1.368 121.984 120.400 0.360 0.000 3.133 210 D HA -0.188 4.452 4.640 0.001 0.000 0.239 210 D C -0.305 176.059 176.300 0.107 0.000 1.136 210 D CA 0.876 55.051 54.000 0.292 0.000 0.898 210 D CB -0.756 40.146 40.800 0.169 0.000 0.959 210 D HN 0.574 nan 8.370 nan 0.000 0.415 211 F N -0.500 119.521 119.950 0.118 0.000 2.692 211 F HA 0.213 4.740 4.527 0.000 0.000 0.303 211 F C 2.402 178.209 175.800 0.013 0.000 1.114 211 F CA 0.080 57.994 58.000 -0.143 0.000 1.361 211 F CB 0.553 39.496 39.000 -0.094 0.000 1.063 211 F HN 0.317 nan 8.300 nan 0.000 0.550 212 G N -0.253 108.660 108.800 0.188 0.000 2.479 212 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 212 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 212 G C 0.858 175.828 174.900 0.116 0.000 1.115 212 G CA 0.963 46.169 45.100 0.178 0.000 0.757 212 G HN 0.230 nan 8.290 nan 0.000 0.560 213 D N -0.882 119.553 120.400 0.059 0.000 2.424 213 D HA 0.208 4.848 4.640 0.001 0.000 0.220 213 D C 0.576 176.867 176.300 -0.016 0.000 1.150 213 D CA -0.760 53.240 54.000 -0.001 0.000 0.831 213 D CB -0.032 40.772 40.800 0.008 0.000 0.981 213 D HN 0.369 nan 8.370 nan 0.000 0.500 214 F N 1.341 121.262 119.950 -0.048 0.000 2.485 214 F HA 0.398 4.925 4.527 0.000 0.000 0.327 214 F C 0.420 176.234 175.800 0.024 0.000 1.203 214 F CA -0.670 57.331 58.000 0.002 0.000 1.295 214 F CB 0.472 39.518 39.000 0.077 0.000 1.191 214 F HN -0.058 nan 8.300 nan 0.000 0.588 215 N N -1.137 117.556 118.700 -0.011 0.000 3.387 215 N HA 0.480 5.220 4.740 0.001 0.000 0.294 215 N C -2.341 173.274 175.510 0.175 0.000 1.519 215 N CA -0.967 52.003 53.050 -0.134 0.000 0.875 215 N CB 1.346 39.744 38.487 -0.147 0.000 1.657 215 N HN 0.476 nan 8.380 nan 0.000 0.527 216 V N -0.078 119.910 119.914 0.122 0.000 2.349 216 V HA 0.892 5.012 4.120 0.001 0.000 0.284 216 V C 0.425 176.593 176.094 0.124 0.000 1.014 216 V CA 0.424 62.818 62.300 0.156 0.000 0.826 216 V CB -0.086 31.838 31.823 0.168 0.000 1.009 216 V HN 1.114 nan 8.190 nan 0.000 0.431 217 G N 3.336 112.209 108.800 0.121 0.000 2.696 217 G HA2 0.242 4.202 3.960 0.001 0.000 0.151 217 G HA3 0.242 4.202 3.960 0.001 0.000 0.151 217 G C -1.344 173.591 174.900 0.058 0.000 1.197 217 G CA -0.421 44.771 45.100 0.154 0.000 1.053 217 G HN 0.427 nan 8.290 nan 0.000 0.546 218 D N 1.880 122.130 120.400 -0.250 0.000 2.358 218 D HA 0.281 4.922 4.640 0.001 0.000 0.258 218 D C -0.797 175.315 176.300 -0.312 0.000 1.223 218 D CA -1.824 51.813 54.000 -0.604 0.000 0.886 218 D CB 1.787 41.880 40.800 -1.178 0.000 1.120 218 D HN -0.024 nan 8.370 nan 0.000 0.482 219 P HA -0.142 nan 4.420 nan 0.000 0.219 219 P C 0.538 177.623 177.300 -0.358 0.000 1.146 219 P CA 0.737 63.524 63.100 -0.522 0.000 0.808 219 P CB 0.455 31.817 31.700 -0.562 0.000 0.779 220 D N -0.556 119.774 120.400 -0.117 0.000 2.309 220 D HA -0.107 4.534 4.640 0.001 0.000 0.212 220 D C 1.598 177.897 176.300 -0.003 0.000 0.968 220 D CA 0.613 54.675 54.000 0.103 0.000 0.882 220 D CB -0.829 40.012 40.800 0.069 0.000 0.918 220 D HN 0.075 nan 8.370 nan 0.000 0.503 221 N N 0.666 119.290 118.700 -0.126 0.000 2.443 221 N HA -0.108 4.632 4.740 0.001 0.000 0.184 221 N C 0.769 176.226 175.510 -0.087 0.000 1.037 221 N CA 0.674 53.668 53.050 -0.093 0.000 0.896 221 N CB 0.021 38.451 38.487 -0.095 0.000 0.959 221 N HN 0.127 nan 8.380 nan 0.000 0.442 222 D N -1.367 118.899 120.400 -0.224 0.000 2.340 222 D HA 0.075 4.715 4.640 0.001 0.000 0.220 222 D C 0.649 176.708 176.300 -0.403 0.000 1.039 222 D CA 0.191 54.012 54.000 -0.298 0.000 0.866 222 D CB 0.012 40.572 40.800 -0.400 0.000 0.913 222 D HN 0.321 nan 8.370 nan 0.000 0.523 223 F N -0.273 119.646 119.950 -0.052 0.000 2.731 223 F HA 0.191 4.719 4.527 0.001 0.000 0.298 223 F C 2.066 177.850 175.800 -0.027 0.000 1.106 223 F CA -0.198 57.767 58.000 -0.059 0.000 1.329 223 F CB 0.141 39.044 39.000 -0.162 0.000 1.100 223 F HN -0.146 nan 8.300 nan 0.000 0.592 224 L N -0.331 120.957 121.223 0.108 0.000 1.978 224 L HA -0.343 3.997 4.340 0.001 0.000 0.218 224 L C 2.407 179.306 176.870 0.048 0.000 1.075 224 L CA 1.589 56.465 54.840 0.059 0.000 0.767 224 L CB -1.143 40.933 42.059 0.027 0.000 0.890 224 L HN 0.286 nan 8.230 nan 0.000 0.434 225 C N -0.142 119.183 119.300 0.041 0.000 2.429 225 C HA -0.141 4.319 4.460 0.001 0.000 0.277 225 C C 2.727 177.738 174.990 0.034 0.000 1.262 225 C CA 0.404 59.427 59.018 0.009 0.000 1.733 225 C CB -0.976 26.753 27.740 -0.019 0.000 2.010 225 C HN 0.449 nan 8.230 nan 0.000 0.483 226 L N -0.108 121.170 121.223 0.092 0.000 2.265 226 L HA -0.074 4.266 4.340 0.001 0.000 0.215 226 L C 1.840 178.798 176.870 0.147 0.000 1.117 226 L CA 1.260 56.191 54.840 0.152 0.000 0.782 226 L CB -0.414 41.792 42.059 0.244 0.000 0.914 226 L HN 0.408 nan 8.230 nan 0.000 0.441 227 L N -0.984 120.301 121.223 0.103 0.000 3.016 227 L HA 0.128 4.468 4.340 0.001 0.000 0.267 227 L C 0.241 177.136 176.870 0.043 0.000 1.182 227 L CA -0.583 54.299 54.840 0.070 0.000 0.997 227 L CB 0.123 42.205 42.059 0.039 0.000 1.354 227 L HN 0.193 nan 8.230 nan 0.000 0.569 228 D N -0.764 119.654 120.400 0.030 0.000 2.370 228 D HA -0.177 4.464 4.640 0.001 0.000 0.235 228 D C 1.550 177.850 176.300 -0.001 0.000 1.228 228 D CA 0.027 54.023 54.000 -0.006 0.000 0.884 228 D CB 0.449 41.220 40.800 -0.047 0.000 1.201 228 D HN 0.031 nan 8.370 nan 0.000 0.456 229 C N 0.624 119.910 119.300 -0.024 0.000 2.383 229 C HA -0.198 4.262 4.460 0.001 0.000 0.271 229 C C 0.874 175.868 174.990 0.007 0.000 1.138 229 C CA 2.094 61.104 59.018 -0.013 0.000 1.836 229 C CB -1.722 25.996 27.740 -0.037 0.000 2.155 229 C HN 1.183 nan 8.230 nan 0.000 0.460 230 S N -2.955 112.745 115.700 0.001 0.000 2.799 230 S HA 0.397 4.867 4.470 0.001 0.000 0.267 230 S C -0.648 173.938 174.600 -0.024 0.000 0.736 230 S CA 0.235 58.455 58.200 0.033 0.000 1.070 230 S CB -0.474 62.753 63.200 0.045 0.000 1.339 230 S HN 1.350 nan 8.310 nan 0.000 0.507 231 T N -0.851 113.691 114.554 -0.021 0.000 2.637 231 T HA 0.576 4.926 4.350 0.001 0.000 0.266 231 T C -1.073 173.511 174.700 -0.193 0.000 1.251 231 T CA 0.130 62.171 62.100 -0.098 0.000 1.131 231 T CB -0.462 68.363 68.868 -0.072 0.000 1.841 231 T HN 1.083 nan 8.240 nan 0.000 0.437 232 D N 0.259 120.597 120.400 -0.104 0.000 2.587 232 D HA 0.286 4.926 4.640 0.001 0.000 0.233 232 D C -0.796 175.638 176.300 0.224 0.000 1.213 232 D CA -0.378 53.582 54.000 -0.066 0.000 0.827 232 D CB -0.251 40.519 40.800 -0.050 0.000 1.006 232 D HN 0.417 nan 8.370 nan 0.000 0.490 233 D N 0.475 121.095 120.400 0.366 0.000 2.405 233 D HA 0.171 4.811 4.640 0.001 0.000 0.264 233 D C 0.334 176.836 176.300 0.336 0.000 1.240 233 D CA -0.651 53.525 54.000 0.293 0.000 0.893 233 D CB 0.238 41.050 40.800 0.020 0.000 1.198 233 D HN 0.079 nan 8.370 nan 0.000 0.514 234 F N 0.790 120.604 119.950 -0.226 0.000 2.563 234 F HA -0.361 4.166 4.527 0.000 0.000 0.667 234 F C 1.194 176.715 175.800 -0.465 0.000 0.490 234 F CA 1.317 58.807 58.000 -0.850 0.000 0.776 234 F CB -0.838 37.319 39.000 -1.405 0.000 1.646 234 F HN 0.620 nan 8.300 nan 0.000 0.262 235 G N -0.350 108.584 108.800 0.223 0.000 2.459 235 G HA2 -0.029 3.931 3.960 0.001 0.000 0.685 235 G HA3 -0.029 3.931 3.960 0.001 0.000 0.685 235 G C -0.277 174.789 174.900 0.278 0.000 1.303 235 G CA -0.068 45.241 45.100 0.349 0.000 0.907 235 G HN 0.385 nan 8.290 nan 0.000 0.632 236 K N 0.020 120.559 120.400 0.232 0.000 2.155 236 K HA -0.065 4.256 4.320 0.001 0.000 0.203 236 K C 2.468 179.163 176.600 0.159 0.000 1.052 236 K CA 1.801 58.188 56.287 0.167 0.000 0.948 236 K CB -0.022 32.548 32.500 0.117 0.000 0.728 236 K HN 0.567 nan 8.250 nan 0.000 0.448 237 E N 0.478 120.792 120.200 0.189 0.000 2.152 237 E HA -0.214 4.137 4.350 0.001 0.000 0.192 237 E C 1.801 178.513 176.600 0.188 0.000 0.983 237 E CA 0.972 57.470 56.400 0.163 0.000 0.818 237 E CB -0.704 29.101 29.700 0.175 0.000 0.758 237 E HN 0.390 nan 8.360 nan 0.000 0.467 238 F N 2.425 122.435 119.950 0.100 0.000 2.171 238 F HA 0.097 4.624 4.527 0.001 0.000 0.300 238 F C 2.186 178.037 175.800 0.085 0.000 1.090 238 F CA 1.986 60.035 58.000 0.082 0.000 1.293 238 F CB -0.368 38.583 39.000 -0.082 0.000 1.013 238 F HN 0.113 nan 8.300 nan 0.000 0.486 239 G N 0.004 108.898 108.800 0.157 0.000 2.679 239 G HA2 -0.131 3.830 3.960 0.001 0.000 0.212 239 G HA3 -0.131 3.830 3.960 0.001 0.000 0.212 239 G C 1.702 176.574 174.900 -0.047 0.000 1.137 239 G CA 0.202 45.336 45.100 0.055 0.000 0.787 239 G HN 0.327 nan 8.290 nan 0.000 0.534 240 R N -0.109 120.369 120.500 -0.036 0.000 2.156 240 R HA 0.136 4.477 4.340 0.001 0.000 0.207 240 R C 2.305 178.556 176.300 -0.081 0.000 1.040 240 R CA 0.326 56.388 56.100 -0.062 0.000 1.013 240 R CB -0.019 30.270 30.300 -0.018 0.000 0.931 240 R HN 0.256 nan 8.270 nan 0.000 0.465 241 K N 0.757 121.106 120.400 -0.085 0.000 1.984 241 K HA -0.008 4.312 4.320 0.001 0.000 0.209 241 K C 0.793 177.373 176.600 -0.033 0.000 1.046 241 K CA 0.896 57.141 56.287 -0.070 0.000 0.934 241 K CB -0.264 32.223 32.500 -0.022 0.000 0.717 241 K HN -0.076 nan 8.250 nan 0.000 0.438 242 V N 3.222 123.038 119.914 -0.163 0.000 2.493 242 V HA -0.077 4.043 4.120 0.001 0.000 0.292 242 V C 1.189 177.268 176.094 -0.024 0.000 1.016 242 V CA 1.044 63.328 62.300 -0.028 0.000 1.097 242 V CB -0.008 31.742 31.823 -0.122 0.000 0.947 242 V HN 0.487 nan 8.190 nan 0.000 0.479 243 L N 1.432 122.700 121.223 0.076 0.000 1.837 243 L HA -0.215 4.126 4.340 0.001 0.000 0.501 243 L C 2.053 178.979 176.870 0.093 0.000 0.727 243 L CA 0.995 55.804 54.840 -0.052 0.000 3.100 243 L CB -0.986 40.885 42.059 -0.313 0.000 0.779 243 L HN 0.527 nan 8.230 nan 0.000 0.736 244 K N 0.166 120.569 120.400 0.005 0.000 1.978 244 K HA -0.146 4.174 4.320 0.001 0.000 0.214 244 K C 1.702 178.307 176.600 0.010 0.000 1.049 244 K CA 2.433 58.688 56.287 -0.054 0.000 0.939 244 K CB -0.349 32.026 32.500 -0.209 0.000 0.721 244 K HN 0.326 nan 8.250 nan 0.000 0.441 245 Y N -0.646 119.730 120.300 0.126 0.000 2.256 245 Y HA -0.266 4.284 4.550 0.001 0.000 0.288 245 Y C 2.217 178.231 175.900 0.190 0.000 1.155 245 Y CA 1.232 59.434 58.100 0.170 0.000 1.203 245 Y CB -0.201 38.381 38.460 0.204 0.000 0.980 245 Y HN 0.195 nan 8.280 nan 0.000 0.530 246 Y N 1.109 121.551 120.300 0.237 0.000 2.571 246 Y HA -0.159 4.392 4.550 0.001 0.000 0.294 246 Y C 0.691 176.691 175.900 0.167 0.000 1.141 246 Y CA 0.630 58.861 58.100 0.218 0.000 1.308 246 Y CB -0.215 38.413 38.460 0.280 0.000 1.002 246 Y HN 0.180 nan 8.280 nan 0.000 0.551 247 Q N 0.936 120.830 119.800 0.157 0.000 2.453 247 Q HA -0.338 4.002 4.340 0.001 0.000 0.294 247 Q C -0.425 175.621 176.000 0.076 0.000 1.295 247 Q CA 0.635 56.475 55.803 0.063 0.000 0.853 247 Q CB -2.291 26.442 28.738 -0.008 0.000 1.193 247 Q HN 0.598 nan 8.270 nan 0.000 0.461 248 H N 1.387 120.549 119.070 0.153 0.000 2.928 248 H HA -0.009 4.548 4.556 0.000 0.000 0.338 248 H C 1.397 176.760 175.328 0.059 0.000 1.047 248 H CA 1.561 57.720 56.048 0.184 0.000 1.435 248 H CB 0.816 30.651 29.762 0.121 0.000 1.428 248 H HN 0.377 nan 8.280 nan 0.000 0.590 249 K N 3.148 123.436 120.400 -0.186 0.000 2.228 249 K HA 0.132 4.452 4.320 0.001 0.000 0.202 249 K C 0.289 176.911 176.600 0.037 0.000 1.051 249 K CA 0.985 57.229 56.287 -0.072 0.000 0.960 249 K CB 0.657 33.089 32.500 -0.113 0.000 0.743 249 K HN 0.329 nan 8.250 nan 0.000 0.458 250 A N 1.530 124.458 122.820 0.181 0.000 3.156 250 A HA 0.355 4.675 4.320 0.001 0.000 0.311 250 A C -2.460 175.315 177.584 0.318 0.000 1.129 250 A CA -1.172 51.003 52.037 0.229 0.000 0.809 250 A CB 1.083 20.167 19.000 0.140 0.000 1.257 250 A HN -0.013 nan 8.150 nan 0.000 0.491 251 P HA -0.172 nan 4.420 nan 0.000 0.215 251 P C 1.295 178.519 177.300 -0.126 0.000 1.153 251 P CA 1.369 64.380 63.100 -0.148 0.000 0.853 251 P CB 0.308 31.946 31.700 -0.104 0.000 0.788 252 E N -0.563 119.618 120.200 -0.032 0.000 2.147 252 E HA -0.161 4.189 4.350 0.001 0.000 0.199 252 E C 1.919 178.511 176.600 -0.013 0.000 1.005 252 E CA 1.200 57.591 56.400 -0.015 0.000 0.810 252 E CB -0.625 29.084 29.700 0.016 0.000 0.736 252 E HN 0.063 nan 8.360 nan 0.000 0.460 253 V N 1.196 121.114 119.914 0.006 0.000 2.261 253 V HA -0.289 3.831 4.120 0.001 0.000 0.246 253 V C 2.355 178.426 176.094 -0.038 0.000 1.047 253 V CA 1.867 64.177 62.300 0.015 0.000 1.015 253 V CB -0.815 31.053 31.823 0.074 0.000 0.642 253 V HN 0.347 nan 8.190 nan 0.000 0.446 254 A N -0.346 122.398 122.820 -0.127 0.000 1.917 254 A HA -0.283 4.037 4.320 0.001 0.000 0.219 254 A C 2.175 179.679 177.584 -0.132 0.000 1.182 254 A CA 2.153 54.069 52.037 -0.201 0.000 0.633 254 A CB -0.528 18.137 19.000 -0.559 0.000 0.819 254 A HN 0.655 nan 8.150 nan 0.000 0.448 255 E N -1.052 119.069 120.200 -0.131 0.000 2.106 255 E HA -0.153 4.197 4.350 0.001 0.000 0.192 255 E C 2.358 178.937 176.600 -0.035 0.000 0.984 255 E CA 0.591 56.947 56.400 -0.073 0.000 0.806 255 E CB -0.179 29.484 29.700 -0.062 0.000 0.750 255 E HN 0.351 nan 8.360 nan 0.000 0.458 256 R N 1.167 121.652 120.500 -0.025 0.000 2.066 256 R HA -0.068 4.272 4.340 0.001 0.000 0.232 256 R C 2.145 178.419 176.300 -0.042 0.000 1.131 256 R CA 0.837 56.926 56.100 -0.017 0.000 0.955 256 R CB -0.181 30.123 30.300 0.007 0.000 0.851 256 R HN 0.059 nan 8.270 nan 0.000 0.432 257 K N 0.296 120.671 120.400 -0.042 0.000 2.089 257 K HA -0.164 4.156 4.320 0.001 0.000 0.210 257 K C 1.995 178.573 176.600 -0.037 0.000 1.048 257 K CA 1.610 57.869 56.287 -0.046 0.000 0.926 257 K CB -0.345 32.127 32.500 -0.046 0.000 0.714 257 K HN 0.163 nan 8.250 nan 0.000 0.448 258 A N 1.536 124.340 122.820 -0.028 0.000 1.855 258 A HA -0.184 4.137 4.320 0.001 0.000 0.215 258 A C 2.111 179.684 177.584 -0.018 0.000 1.191 258 A CA 1.528 53.558 52.037 -0.013 0.000 0.613 258 A CB -0.474 18.523 19.000 -0.004 0.000 0.829 258 A HN 0.372 nan 8.150 nan 0.000 0.442 259 E N -0.435 119.748 120.200 -0.028 0.000 2.070 259 E HA -0.189 4.161 4.350 0.001 0.000 0.197 259 E C 1.893 178.446 176.600 -0.078 0.000 1.004 259 E CA 1.068 57.443 56.400 -0.041 0.000 0.805 259 E CB -0.262 29.417 29.700 -0.035 0.000 0.744 259 E HN 0.405 nan 8.360 nan 0.000 0.451 260 L N 1.435 122.596 121.223 -0.104 0.000 2.191 260 L HA -0.167 4.173 4.340 0.001 0.000 0.212 260 L C 1.923 178.768 176.870 -0.042 0.000 1.103 260 L CA 1.588 56.342 54.840 -0.144 0.000 0.769 260 L CB -0.799 41.185 42.059 -0.125 0.000 0.908 260 L HN 0.137 nan 8.230 nan 0.000 0.438 261 N N -0.336 118.373 118.700 0.016 0.000 2.333 261 N HA -0.177 4.563 4.740 0.001 0.000 0.178 261 N C 1.556 177.167 175.510 0.168 0.000 1.018 261 N CA 1.045 54.162 53.050 0.111 0.000 0.882 261 N CB 0.087 38.612 38.487 0.065 0.000 0.984 261 N HN 0.216 nan 8.380 nan 0.000 0.434 262 D N -0.957 119.489 120.400 0.078 0.000 2.218 262 D HA -0.107 4.534 4.640 0.001 0.000 0.204 262 D C 1.774 178.167 176.300 0.156 0.000 0.976 262 D CA 0.724 54.773 54.000 0.081 0.000 0.853 262 D CB 0.072 40.876 40.800 0.008 0.000 0.939 262 D HN 0.163 nan 8.370 nan 0.000 0.481 263 V N -0.753 119.200 119.914 0.066 0.000 2.725 263 V HA -0.023 4.098 4.120 0.001 0.000 0.247 263 V C 1.599 177.745 176.094 0.087 0.000 1.058 263 V CA 0.768 63.070 62.300 0.003 0.000 1.080 263 V CB -0.598 31.081 31.823 -0.240 0.000 0.713 263 V HN 0.293 nan 8.190 nan 0.000 0.465 264 Y N 0.081 120.410 120.300 0.048 0.000 2.639 264 Y HA -0.138 4.412 4.550 0.001 0.000 0.297 264 Y C 2.006 178.042 175.900 0.226 0.000 1.151 264 Y CA 1.425 59.647 58.100 0.203 0.000 1.335 264 Y CB -0.240 38.371 38.460 0.251 0.000 0.994 264 Y HN 0.617 nan 8.280 nan 0.000 0.548 265 W N 0.382 121.741 121.300 0.098 0.000 2.611 265 W HA -0.148 4.512 4.660 0.001 0.000 0.251 265 W C 1.278 177.786 176.519 -0.018 0.000 1.265 265 W CA 1.206 58.578 57.345 0.044 0.000 1.295 265 W CB -0.030 29.449 29.460 0.032 0.000 1.129 265 W HN 0.129 nan 8.180 nan 0.000 0.630 266 S N 1.697 117.278 115.700 -0.199 0.000 2.335 266 S HA -0.179 4.291 4.470 0.001 0.000 0.217 266 S C 1.798 176.198 174.600 -0.333 0.000 1.032 266 S CA 1.543 59.558 58.200 -0.309 0.000 0.985 266 S CB -0.803 62.331 63.200 -0.111 0.000 0.896 266 S HN 0.244 nan 8.310 nan 0.000 0.445 267 I N 2.368 122.750 120.570 -0.315 0.000 2.185 267 I HA -0.270 3.900 4.170 0.001 0.000 0.246 267 I C 2.185 178.149 176.117 -0.254 0.000 1.088 267 I CA 1.379 62.487 61.300 -0.320 0.000 1.347 267 I CB -0.611 37.060 38.000 -0.548 0.000 1.041 267 I HN 0.228 nan 8.210 nan 0.000 0.415 268 D N 0.525 120.768 120.400 -0.262 0.000 2.097 268 D HA -0.205 4.435 4.640 0.001 0.000 0.195 268 D C 2.253 178.463 176.300 -0.151 0.000 0.989 268 D CA 1.350 55.294 54.000 -0.093 0.000 0.827 268 D CB -0.239 40.613 40.800 0.087 0.000 0.966 268 D HN 0.437 nan 8.370 nan 0.000 0.456 269 Q N 0.056 119.566 119.800 -0.483 0.000 2.135 269 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 269 Q C 2.425 178.334 176.000 -0.152 0.000 0.981 269 Q CA 0.850 56.383 55.803 -0.449 0.000 0.856 269 Q CB -0.017 28.295 28.738 -0.711 0.000 0.902 269 Q HN 0.375 nan 8.270 nan 0.000 0.425 270 I N 0.328 120.806 120.570 -0.154 0.000 2.099 270 I HA -0.300 3.870 4.170 0.001 0.000 0.239 270 I C 1.945 178.050 176.117 -0.021 0.000 1.066 270 I CA 1.280 62.534 61.300 -0.076 0.000 1.324 270 I CB -0.325 37.625 38.000 -0.083 0.000 1.037 270 I HN 0.208 nan 8.210 nan 0.000 0.401 271 I N -0.642 119.922 120.570 -0.011 0.000 3.083 271 I HA -0.267 3.904 4.170 0.001 0.000 0.273 271 I C 2.167 178.318 176.117 0.056 0.000 1.297 271 I CA 1.058 62.370 61.300 0.020 0.000 1.452 271 I CB -0.504 37.518 38.000 0.036 0.000 1.078 271 I HN 0.243 nan 8.210 nan 0.000 0.484 272 Y N 1.970 122.250 120.300 -0.034 0.000 2.516 272 Y HA 0.168 4.718 4.550 0.001 0.000 0.291 272 Y C 1.907 177.832 175.900 0.041 0.000 1.131 272 Y CA -0.198 57.903 58.100 0.002 0.000 1.281 272 Y CB -0.114 38.323 38.460 -0.039 0.000 1.013 272 Y HN 0.082 nan 8.280 nan 0.000 0.554 273 G N -0.226 108.656 108.800 0.137 0.000 2.340 273 G HA2 0.153 4.113 3.960 0.001 0.000 0.245 273 G HA3 0.153 4.113 3.960 0.001 0.000 0.245 273 G C -1.507 173.511 174.900 0.195 0.000 1.294 273 G CA 0.107 45.288 45.100 0.135 0.000 0.896 273 G HN 0.325 nan 8.290 nan 0.000 0.522 274 Y N -0.995 119.270 120.300 -0.059 0.000 2.671 274 Y HA -0.154 4.397 4.550 0.000 0.000 0.029 274 Y C 0.324 176.127 175.900 -0.162 0.000 1.889 274 Y CA 0.797 58.847 58.100 -0.082 0.000 1.300 274 Y CB -0.908 37.517 38.460 -0.058 0.000 1.958 274 Y HN 0.941 nan 8.280 nan 0.000 0.276 279 R N 0.827 121.408 120.500 0.136 0.000 2.346 279 R HA 0.398 4.738 4.340 0.001 0.000 0.311 279 R C 1.185 177.560 176.300 0.125 0.000 0.983 279 R CA -0.707 55.464 56.100 0.118 0.000 0.880 279 R CB 1.107 31.477 30.300 0.116 0.000 1.100 279 R HN 0.699 nan 8.270 nan 0.000 0.453 280 E N 5.932 126.184 120.200 0.087 0.000 2.333 280 E HA -0.199 4.151 4.350 0.001 0.000 0.198 280 E C -0.004 176.630 176.600 0.056 0.000 1.007 280 E CA 1.178 57.621 56.400 0.071 0.000 0.845 280 E CB -0.374 29.357 29.700 0.051 0.000 0.766 280 E HN 0.682 nan 8.360 nan 0.000 0.507 281 M N 0.110 119.745 119.600 0.057 0.000 2.787 281 M HA -0.263 4.218 4.480 0.001 0.000 0.176 281 M C -0.297 176.014 176.300 0.019 0.000 1.139 281 M CA 0.881 56.204 55.300 0.038 0.000 0.681 281 M CB -2.074 30.544 32.600 0.030 0.000 1.180 281 M HN 0.390 nan 8.290 nan 0.000 0.788 282 L N -0.342 120.893 121.223 0.020 0.000 3.976 282 L HA -0.248 4.092 4.340 0.001 0.000 0.418 282 L C -0.022 176.853 176.870 0.007 0.000 1.177 282 L CA 1.148 55.995 54.840 0.013 0.000 0.968 282 L CB -1.795 40.270 42.059 0.010 0.000 1.933 282 L HN 0.913 nan 8.230 nan 0.000 0.976 283 I N -1.749 118.827 120.570 0.010 0.000 7.439 283 I HA -0.189 3.981 4.170 0.001 0.000 0.126 283 I C 0.853 176.964 176.117 -0.009 0.000 1.840 283 I CA 0.586 61.889 61.300 0.005 0.000 2.037 283 I CB -0.470 37.531 38.000 0.001 0.000 3.653 283 I HN 0.203 nan 8.210 nan 0.000 0.169 284 K N 4.810 125.206 120.400 -0.006 0.000 4.295 284 K HA -0.007 4.313 4.320 0.001 0.000 0.270 284 K C 1.290 177.850 176.600 -0.067 0.000 0.724 284 K CA 1.133 57.403 56.287 -0.029 0.000 0.546 284 K CB -1.242 31.242 32.500 -0.026 0.000 2.062 284 K HN 1.314 nan 8.250 nan 0.000 0.406 285 G N 0.159 108.913 108.800 -0.078 0.000 2.385 285 G HA2 -0.308 3.653 3.960 0.001 0.000 0.284 285 G HA3 -0.308 3.653 3.960 0.001 0.000 0.284 285 G C 1.051 175.906 174.900 -0.075 0.000 0.899 285 G CA 0.279 45.321 45.100 -0.097 0.000 1.204 285 G HN 0.325 nan 8.290 nan 0.000 0.486 286 V N 1.058 120.946 119.914 -0.043 0.000 2.343 286 V HA -0.258 3.862 4.120 0.001 0.000 0.247 286 V C 3.100 179.181 176.094 -0.020 0.000 1.051 286 V CA 2.840 65.123 62.300 -0.029 0.000 1.036 286 V CB -0.602 31.210 31.823 -0.017 0.000 0.654 286 V HN 1.066 nan 8.190 nan 0.000 0.451 287 S N 0.953 116.643 115.700 -0.016 0.000 2.407 287 S HA -0.337 4.134 4.470 0.001 0.000 0.244 287 S C 1.729 176.328 174.600 -0.003 0.000 1.077 287 S CA 2.400 60.597 58.200 -0.006 0.000 1.159 287 S CB -0.972 62.228 63.200 -0.000 0.000 1.045 287 S HN 0.789 nan 8.310 nan 0.000 0.438 288 E N 2.792 122.986 120.200 -0.009 0.000 4.034 288 E HA 0.417 4.767 4.350 0.001 0.000 0.567 288 E C 1.473 178.075 176.600 0.003 0.000 0.339 288 E CA 0.691 57.091 56.400 -0.001 0.000 3.626 288 E CB -1.470 28.221 29.700 -0.016 0.000 2.218 288 E HN 1.246 nan 8.360 nan 0.000 0.331 289 L N -1.350 119.871 121.223 -0.004 0.000 3.767 289 L HA -0.366 3.974 4.340 0.001 0.000 0.053 289 L C 2.070 178.985 176.870 0.075 0.000 4.094 289 L CA 3.365 58.216 54.840 0.018 0.000 0.974 289 L CB -1.583 40.468 42.059 -0.013 0.000 3.354 289 L HN 0.651 nan 8.230 nan 0.000 0.769 290 L N -1.229 120.021 121.223 0.045 0.000 2.083 290 L HA -0.155 4.185 4.340 0.001 0.000 0.209 290 L C 1.724 178.595 176.870 0.001 0.000 1.083 290 L CA 1.606 56.460 54.840 0.024 0.000 0.752 290 L CB -0.388 41.667 42.059 -0.006 0.000 0.899 290 L HN 0.597 nan 8.230 nan 0.000 0.433 291 Q N 0.208 120.016 119.800 0.013 0.000 2.244 291 Q HA 0.071 4.411 4.340 0.001 0.000 0.239 291 Q C -0.214 175.808 176.000 0.037 0.000 0.890 291 Q CA 0.020 55.831 55.803 0.013 0.000 0.964 291 Q CB 0.175 28.918 28.738 0.008 0.000 1.076 291 Q HN 0.344 nan 8.270 nan 0.000 0.447 292 T N -3.303 111.293 114.554 0.069 0.000 2.824 292 T HA 0.445 4.795 4.350 0.001 0.000 0.282 292 T C -0.161 174.627 174.700 0.146 0.000 0.993 292 T CA -1.072 61.086 62.100 0.096 0.000 0.967 292 T CB 1.700 70.630 68.868 0.104 0.000 0.960 292 T HN -0.110 nan 8.240 nan 0.000 0.441 293 Q N 1.599 121.472 119.800 0.122 0.000 2.274 293 Q HA 0.475 4.816 4.340 0.001 0.000 0.280 293 Q C 0.970 177.120 176.000 0.250 0.000 1.047 293 Q CA 0.369 56.261 55.803 0.147 0.000 0.907 293 Q CB 0.629 29.430 28.738 0.105 0.000 1.171 293 Q HN 0.933 nan 8.270 nan 0.000 0.381 294 A N 4.643 127.638 122.820 0.293 0.000 2.123 294 A HA -0.035 4.285 4.320 0.001 0.000 0.214 294 A C 1.295 179.062 177.584 0.304 0.000 1.152 294 A CA 0.554 52.792 52.037 0.335 0.000 0.728 294 A CB -0.086 19.101 19.000 0.312 0.000 0.814 294 A HN 0.799 nan 8.150 nan 0.000 0.464 295 E N 0.549 120.884 120.200 0.225 0.000 2.046 295 E HA -0.133 4.217 4.350 0.001 0.000 0.190 295 E C 1.512 178.218 176.600 0.177 0.000 0.982 295 E CA 1.248 57.756 56.400 0.179 0.000 0.800 295 E CB -0.523 29.263 29.700 0.143 0.000 0.756 295 E HN 0.879 nan 8.360 nan 0.000 0.449 296 M N -0.468 119.204 119.600 0.120 0.000 3.520 296 M HA 0.196 4.676 4.480 0.001 0.000 0.188 296 M C -0.309 175.828 176.300 -0.272 0.000 1.400 296 M CA 0.440 55.694 55.300 -0.076 0.000 1.553 296 M CB -0.738 31.815 32.600 -0.079 0.000 1.333 296 M HN -0.210 nan 8.290 nan 0.000 0.452 297 F N 1.263 121.129 119.950 -0.140 0.000 2.923 297 F HA 0.385 4.913 4.527 0.001 0.000 0.314 297 F C 0.708 176.408 175.800 -0.168 0.000 1.196 297 F CA -0.510 57.401 58.000 -0.150 0.000 1.320 297 F CB -0.017 38.915 39.000 -0.112 0.000 0.953 297 F HN 0.405 nan 8.300 nan 0.000 0.505 298 I N -3.596 116.885 120.570 -0.148 0.000 3.864 298 I HA 0.398 4.568 4.170 0.001 0.000 0.270 298 I C 0.962 176.994 176.117 -0.142 0.000 0.836 298 I CA -0.629 60.627 61.300 -0.074 0.000 2.547 298 I CB -0.607 37.423 38.000 0.050 0.000 1.542 298 I HN -0.137 nan 8.210 nan 0.000 0.494 299 F N 0.000 119.968 119.950 0.031 0.000 2.286 299 F HA 0.000 4.527 4.527 0.000 0.000 0.279 299 F CA 0.000 58.012 58.000 0.020 0.000 1.383 299 F CB 0.000 39.010 39.000 0.016 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574