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 2huu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYKVTPPAV LREPLVTPNK LLMGPGPSNA PQRVLDAMSR PILGHLHPET DATA SEQUENCE LKIMDDIKEG VRYLFQTNNI ATFCLSASGH GGMEATLCNL LEDGDVILIG DATA SEQUENCE HTGHWGDRSA DMATRYGADV RVVKSKVGQS LSLDEIRDAL LIHKPSVLFL DATA SEQUENCE TQGDSSTGVL QGLEGVGALC HQHNCLLIVD TVASLGGAPM FMDRWEIDAM DATA SEQUENCE YTGSQXVLGA PPGITPVSFS HRAVERYKRR NTKVKVYYWD MSLVGDYWGC DATA SEQUENCE FGRPRIYHHT ISSTLLYGLR EAIAMACEEG LPALIARHED CAKRLYRGLQ DATA SEQUENCE DAGFELYADP KDRLSTVTTI KVPQGVDWLK AAQYAMKTYL VEISGGLGPT DATA SEQUENCE AGQVFRIGLM GQNATTERVD RVLQVFQEAV AAVKP 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 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 E N 0.449 120.478 120.200 -0.285 0.000 2.133 2 E HA 0.420 4.771 4.350 0.002 0.000 0.274 2 E C -1.543 174.831 176.600 -0.377 0.000 0.930 2 E CA -0.295 55.996 56.400 -0.181 0.000 0.770 2 E CB 0.721 30.365 29.700 -0.094 0.000 1.104 2 E HN 0.242 nan 8.360 nan 0.000 0.403 3 Y N 4.719 125.019 120.300 0.000 0.000 2.717 3 Y HA 0.181 4.732 4.550 0.002 0.000 0.329 3 Y C 1.156 177.056 175.900 0.000 0.000 1.017 3 Y CA -0.629 57.471 58.100 0.000 0.000 1.275 3 Y CB 1.101 39.561 38.460 0.001 0.000 1.109 3 Y HN 0.640 nan 8.280 nan 0.000 0.511 4 K N -0.066 120.370 120.400 0.060 0.000 2.280 4 K HA 0.011 4.332 4.320 0.002 0.000 0.202 4 K C -0.255 176.380 176.600 0.058 0.000 1.047 4 K CA 0.912 57.225 56.287 0.044 0.000 0.942 4 K CB 0.094 32.601 32.500 0.010 0.000 0.739 4 K HN 0.317 nan 8.250 nan 0.000 0.457 5 V N 2.679 122.641 119.914 0.080 0.000 2.435 5 V HA 0.203 4.324 4.120 0.002 0.000 0.290 5 V C 0.007 176.150 176.094 0.082 0.000 1.030 5 V CA -0.787 61.553 62.300 0.067 0.000 0.881 5 V CB 1.319 33.177 31.823 0.058 0.000 0.983 5 V HN 0.423 nan 8.190 nan 0.000 0.445 6 T N 2.610 117.194 114.554 0.050 0.000 2.925 6 T HA 0.642 4.993 4.350 0.002 0.000 0.285 6 T C -2.689 172.019 174.700 0.014 0.000 1.021 6 T CA -2.198 59.921 62.100 0.032 0.000 1.042 6 T CB 1.377 70.260 68.868 0.025 0.000 1.037 6 T HN 0.458 nan 8.240 nan 0.000 0.481 7 P HA 0.245 nan 4.420 nan 0.000 0.260 7 P C -2.414 174.885 177.300 -0.001 0.000 1.185 7 P CA -0.684 62.410 63.100 -0.010 0.000 0.763 7 P CB -0.735 30.951 31.700 -0.024 0.000 0.776 8 P HA 0.073 nan 4.420 nan 0.000 0.267 8 P C 0.622 177.924 177.300 0.003 0.000 1.205 8 P CA -0.018 63.085 63.100 0.005 0.000 0.765 8 P CB 0.709 32.413 31.700 0.008 0.000 0.828 9 A N 3.322 126.145 122.820 0.004 0.000 1.933 9 A HA -0.139 4.183 4.320 0.002 0.000 0.218 9 A C 2.150 179.736 177.584 0.004 0.000 1.175 9 A CA 1.419 53.458 52.037 0.003 0.000 0.628 9 A CB -1.341 17.661 19.000 0.003 0.000 0.814 9 A HN 0.421 nan 8.150 nan 0.000 0.444 10 V N -0.015 119.902 119.914 0.006 0.000 2.453 10 V HA -0.244 3.877 4.120 0.002 0.000 0.252 10 V C 2.307 178.405 176.094 0.007 0.000 1.068 10 V CA 2.089 64.393 62.300 0.007 0.000 1.070 10 V CB -0.409 31.419 31.823 0.008 0.000 0.664 10 V HN 0.617 nan 8.190 nan 0.000 0.461 11 L N -0.965 120.262 121.223 0.006 0.000 2.554 11 L HA 0.034 4.376 4.340 0.002 0.000 0.226 11 L C 2.387 179.260 176.870 0.005 0.000 1.137 11 L CA 0.557 55.401 54.840 0.007 0.000 0.863 11 L CB -0.363 41.699 42.059 0.006 0.000 0.985 11 L HN 0.224 nan 8.230 nan 0.000 0.451 12 R N -0.384 120.119 120.500 0.004 0.000 2.236 12 R HA 0.018 4.359 4.340 0.002 0.000 0.208 12 R C 0.245 176.548 176.300 0.004 0.000 1.036 12 R CA 0.211 56.313 56.100 0.003 0.000 1.001 12 R CB 0.126 30.427 30.300 0.001 0.000 0.896 12 R HN 0.265 nan 8.270 nan 0.000 0.464 13 E N 1.435 121.639 120.200 0.005 0.000 2.349 13 E HA 0.180 4.532 4.350 0.002 0.000 0.262 13 E C -2.152 174.453 176.600 0.008 0.000 1.088 13 E CA -2.263 54.141 56.400 0.006 0.000 0.899 13 E CB 0.047 29.751 29.700 0.007 0.000 1.044 13 E HN -0.057 nan 8.360 nan 0.000 0.420 14 P HA 0.044 nan 4.420 nan 0.000 0.268 14 P C -0.094 177.213 177.300 0.012 0.000 1.205 14 P CA -0.153 62.953 63.100 0.010 0.000 0.771 14 P CB 0.465 32.170 31.700 0.009 0.000 0.858 15 L N 3.444 124.675 121.223 0.014 0.000 2.410 15 L HA 0.237 4.578 4.340 0.002 0.000 0.273 15 L C -0.192 176.689 176.870 0.017 0.000 1.152 15 L CA -0.240 54.610 54.840 0.017 0.000 0.855 15 L CB 0.557 42.627 42.059 0.019 0.000 1.129 15 L HN 0.169 nan 8.230 nan 0.000 0.463 16 V N 4.451 124.376 119.914 0.018 0.000 2.448 16 V HA 0.637 4.758 4.120 0.002 0.000 0.295 16 V C -0.189 175.918 176.094 0.021 0.000 1.025 16 V CA 0.098 62.409 62.300 0.018 0.000 0.859 16 V CB 1.906 33.738 31.823 0.015 0.000 0.988 16 V HN 0.882 nan 8.190 nan 0.000 0.431 17 T N 3.837 118.404 114.554 0.023 0.000 3.133 17 T HA 0.597 4.949 4.350 0.002 0.000 0.368 17 T C -2.430 172.285 174.700 0.026 0.000 1.190 17 T CA -1.046 61.070 62.100 0.026 0.000 1.282 17 T CB 0.379 69.265 68.868 0.029 0.000 1.042 17 T HN 0.715 nan 8.240 nan 0.000 0.536 18 P HA 0.266 nan 4.420 nan 0.000 0.266 18 P C -0.281 177.036 177.300 0.029 0.000 1.195 18 P CA -0.374 62.740 63.100 0.025 0.000 0.768 18 P CB 0.411 32.125 31.700 0.024 0.000 0.838 19 N N 2.730 121.447 118.700 0.028 0.000 2.439 19 N HA 0.090 4.832 4.740 0.002 0.000 0.243 19 N C -0.652 174.879 175.510 0.034 0.000 1.088 19 N CA -0.074 52.994 53.050 0.030 0.000 0.940 19 N CB 0.012 38.516 38.487 0.027 0.000 1.180 19 N HN 0.242 nan 8.380 nan 0.000 0.505 20 K N 1.790 122.213 120.400 0.038 0.000 2.166 20 K HA 0.375 4.696 4.320 0.002 0.000 0.245 20 K C -0.611 176.015 176.600 0.042 0.000 0.967 20 K CA -1.080 55.233 56.287 0.045 0.000 0.863 20 K CB 1.713 34.242 32.500 0.050 0.000 1.107 20 K HN 0.240 nan 8.250 nan 0.000 0.436 21 L N 3.237 124.486 121.223 0.045 0.000 2.295 21 L HA 0.197 4.538 4.340 0.002 0.000 0.288 21 L C -0.875 176.019 176.870 0.040 0.000 1.079 21 L CA 0.102 54.963 54.840 0.035 0.000 0.830 21 L CB 0.025 42.100 42.059 0.026 0.000 1.200 21 L HN 0.462 nan 8.230 nan 0.000 0.438 22 L N 6.852 128.098 121.223 0.038 0.000 2.387 22 L HA 0.181 4.522 4.340 0.002 0.000 0.267 22 L C 0.589 177.480 176.870 0.034 0.000 1.197 22 L CA -0.016 54.850 54.840 0.044 0.000 1.070 22 L CB 0.007 42.094 42.059 0.047 0.000 1.349 22 L HN 0.662 nan 8.230 nan 0.000 0.422 23 M N 0.810 120.428 119.600 0.031 0.000 2.493 23 M HA 0.209 4.691 4.480 0.002 0.000 0.244 23 M C 1.039 177.348 176.300 0.015 0.000 1.182 23 M CA -0.053 55.254 55.300 0.011 0.000 0.981 23 M CB -0.180 32.414 32.600 -0.009 0.000 1.551 23 M HN 0.422 nan 8.290 nan 0.000 0.476 24 G N 1.851 110.675 108.800 0.040 0.000 2.508 24 G HA2 0.302 4.263 3.960 0.002 0.000 0.278 24 G HA3 0.302 4.263 3.960 0.002 0.000 0.278 24 G C -1.892 173.030 174.900 0.037 0.000 1.389 24 G CA -0.609 44.519 45.100 0.046 0.000 1.050 24 G HN 0.171 nan 8.290 nan 0.000 0.522 25 P HA 0.239 nan 4.420 nan 0.000 0.255 25 P C 0.352 177.684 177.300 0.053 0.000 1.357 25 P CA 0.757 63.884 63.100 0.046 0.000 0.839 25 P CB 0.175 31.910 31.700 0.057 0.000 1.356 26 G N 0.518 109.352 108.800 0.055 0.000 2.379 26 G HA2 0.101 4.062 3.960 0.002 0.000 0.609 26 G HA3 0.101 4.062 3.960 0.002 0.000 0.609 26 G C -3.378 171.563 174.900 0.069 0.000 1.484 26 G CA -1.011 44.123 45.100 0.056 0.000 0.921 26 G HN -0.131 nan 8.290 nan 0.000 0.658 27 P HA 0.510 nan 4.420 nan 0.000 0.274 27 P C 0.373 177.704 177.300 0.050 0.000 1.237 27 P CA -0.234 62.900 63.100 0.056 0.000 0.793 27 P CB 0.995 32.730 31.700 0.059 0.000 0.977 28 S N 0.211 115.939 115.700 0.046 0.000 2.713 28 S HA 0.318 4.789 4.470 0.002 0.000 0.283 28 S C 0.082 174.707 174.600 0.041 0.000 1.161 28 S CA -0.970 57.256 58.200 0.043 0.000 0.999 28 S CB 0.435 63.662 63.200 0.045 0.000 1.039 28 S HN 0.324 nan 8.310 nan 0.000 0.548 29 N N 1.165 119.886 118.700 0.036 0.000 2.454 29 N HA 0.239 4.980 4.740 0.002 0.000 0.260 29 N C 0.032 175.564 175.510 0.036 0.000 1.218 29 N CA 0.140 53.210 53.050 0.034 0.000 0.904 29 N CB 0.710 39.213 38.487 0.027 0.000 1.065 29 N HN 0.838 nan 8.380 nan 0.000 0.462 30 A N 4.361 127.204 122.820 0.038 0.000 2.440 30 A HA 0.309 4.630 4.320 0.002 0.000 0.251 30 A C -1.998 175.606 177.584 0.034 0.000 1.089 30 A CA -1.058 51.003 52.037 0.040 0.000 0.779 30 A CB -0.025 19.001 19.000 0.044 0.000 1.022 30 A HN 0.428 nan 8.150 nan 0.000 0.492 31 P HA 0.085 nan 4.420 nan 0.000 0.268 31 P C 0.564 177.882 177.300 0.029 0.000 1.208 31 P CA -0.097 63.020 63.100 0.028 0.000 0.777 31 P CB 0.556 32.273 31.700 0.028 0.000 0.875 32 Q N 2.676 122.490 119.800 0.023 0.000 2.181 32 Q HA -0.216 4.125 4.340 0.002 0.000 0.205 32 Q C 2.113 178.128 176.000 0.025 0.000 0.980 32 Q CA 1.779 57.596 55.803 0.023 0.000 0.862 32 Q CB -0.467 28.282 28.738 0.018 0.000 0.905 32 Q HN 0.313 nan 8.270 nan 0.000 0.429 33 R N -0.595 119.918 120.500 0.023 0.000 2.081 33 R HA -0.123 4.218 4.340 0.002 0.000 0.235 33 R C 2.150 178.471 176.300 0.034 0.000 1.131 33 R CA 1.532 57.645 56.100 0.022 0.000 0.960 33 R CB -0.456 29.855 30.300 0.018 0.000 0.856 33 R HN 0.340 nan 8.270 nan 0.000 0.436 34 V N 0.324 120.263 119.914 0.041 0.000 2.358 34 V HA -0.156 3.966 4.120 0.002 0.000 0.246 34 V C 2.031 178.162 176.094 0.062 0.000 1.047 34 V CA 1.592 63.925 62.300 0.056 0.000 1.035 34 V CB -0.352 31.506 31.823 0.059 0.000 0.658 34 V HN 0.341 nan 8.190 nan 0.000 0.452 35 L N 0.232 121.486 121.223 0.052 0.000 2.012 35 L HA -0.172 4.170 4.340 0.002 0.000 0.210 35 L C 2.641 179.543 176.870 0.052 0.000 1.073 35 L CA 2.239 57.110 54.840 0.052 0.000 0.748 35 L CB -1.065 41.019 42.059 0.042 0.000 0.891 35 L HN 0.337 nan 8.230 nan 0.000 0.431 36 D N 0.423 120.848 120.400 0.041 0.000 2.104 36 D HA -0.186 4.455 4.640 0.002 0.000 0.194 36 D C 2.203 178.527 176.300 0.040 0.000 0.994 36 D CA 1.632 55.652 54.000 0.033 0.000 0.830 36 D CB -0.131 40.681 40.800 0.020 0.000 0.959 36 D HN 0.325 nan 8.370 nan 0.000 0.452 37 A N 0.272 123.122 122.820 0.050 0.000 2.070 37 A HA -0.099 4.222 4.320 0.002 0.000 0.220 37 A C 2.064 179.737 177.584 0.147 0.000 1.159 37 A CA 0.904 52.976 52.037 0.058 0.000 0.656 37 A CB -0.525 18.519 19.000 0.073 0.000 0.800 37 A HN 0.197 nan 8.150 nan 0.000 0.453 38 M N -0.758 118.932 119.600 0.150 0.000 2.618 38 M HA 0.049 4.530 4.480 0.002 0.000 0.240 38 M C 1.371 177.763 176.300 0.153 0.000 1.123 38 M CA 0.407 55.816 55.300 0.183 0.000 1.060 38 M CB 0.108 32.782 32.600 0.123 0.000 1.535 38 M HN 0.266 nan 8.290 nan 0.000 0.507 39 S N -0.072 115.695 115.700 0.111 0.000 2.575 39 S HA 0.180 4.651 4.470 0.002 0.000 0.215 39 S C 0.625 175.275 174.600 0.084 0.000 0.966 39 S CA -0.122 58.129 58.200 0.085 0.000 0.911 39 S CB 0.061 63.292 63.200 0.051 0.000 0.780 39 S HN 0.405 nan 8.310 nan 0.000 0.514 40 R N 2.550 123.105 120.500 0.093 0.000 2.694 40 R HA 0.162 4.504 4.340 0.002 0.000 0.268 40 R C -2.337 174.047 176.300 0.139 0.000 1.061 40 R CA -1.147 54.961 56.100 0.013 0.000 1.133 40 R CB -0.150 29.983 30.300 -0.278 0.000 1.020 40 R HN 0.157 nan 8.270 nan 0.000 0.475 41 P HA 0.006 nan 4.420 nan 0.000 0.269 41 P C -0.218 177.218 177.300 0.227 0.000 1.215 41 P CA -0.080 63.091 63.100 0.119 0.000 0.780 41 P CB 0.526 32.264 31.700 0.064 0.000 0.898 42 I N 1.720 122.393 120.570 0.170 0.000 2.754 42 I HA 0.097 4.268 4.170 0.002 0.000 0.285 42 I C 0.862 177.053 176.117 0.123 0.000 1.166 42 I CA -0.016 61.371 61.300 0.145 0.000 1.417 42 I CB -0.339 37.702 38.000 0.068 0.000 1.382 42 I HN 0.247 nan 8.210 nan 0.000 0.588 43 L N 3.084 124.364 121.223 0.094 0.000 2.301 43 L HA 0.624 4.966 4.340 0.002 0.000 0.264 43 L C 0.544 177.285 176.870 -0.215 0.000 1.016 43 L CA -0.470 54.368 54.840 -0.004 0.000 0.821 43 L CB 1.549 43.669 42.059 0.101 0.000 1.346 43 L HN 0.701 nan 8.230 nan 0.000 0.429 44 G N 0.133 108.478 108.800 -0.758 0.000 2.491 44 G HA2 0.168 4.129 3.960 0.002 0.000 0.242 44 G HA3 0.168 4.129 3.960 0.002 0.000 0.242 44 G C 0.923 175.541 174.900 -0.470 0.000 1.266 44 G CA 0.004 44.544 45.100 -0.934 0.000 0.844 44 G HN 0.854 nan 8.290 nan 0.000 0.571 45 H N 1.150 120.107 119.070 -0.188 0.000 2.524 45 H HA 0.035 4.592 4.556 0.002 0.000 0.282 45 H C 1.333 176.719 175.328 0.095 0.000 1.016 45 H CA 0.655 56.693 56.048 -0.017 0.000 1.270 45 H CB 0.094 29.861 29.762 0.008 0.000 1.394 45 H HN 0.372 nan 8.280 nan 0.000 0.568 46 L N 0.838 121.893 121.223 -0.281 0.000 3.069 46 L HA 0.184 4.526 4.340 0.002 0.000 0.271 46 L C 0.198 177.108 176.870 0.068 0.000 1.201 46 L CA -0.226 54.593 54.840 -0.035 0.000 1.015 46 L CB 0.194 42.207 42.059 -0.077 0.000 1.371 46 L HN 0.195 nan 8.230 nan 0.000 0.574 47 H N 0.664 119.670 119.070 -0.107 0.000 2.871 47 H HA -0.003 4.554 4.556 0.002 0.000 0.355 47 H C -1.416 173.879 175.328 -0.055 0.000 1.092 47 H CA -1.593 54.413 56.048 -0.071 0.000 1.420 47 H CB 0.917 30.650 29.762 -0.048 0.000 1.400 47 H HN -0.096 nan 8.280 nan 0.000 0.604 48 P HA -0.154 nan 4.420 nan 0.000 0.216 48 P C 0.818 178.123 177.300 0.008 0.000 1.150 48 P CA 1.237 64.337 63.100 0.000 0.000 0.837 48 P CB 0.287 31.972 31.700 -0.026 0.000 0.786 49 E N -1.236 118.988 120.200 0.039 0.000 2.150 49 E HA -0.101 4.250 4.350 0.002 0.000 0.193 49 E C 1.914 178.535 176.600 0.036 0.000 0.985 49 E CA 1.378 57.798 56.400 0.034 0.000 0.814 49 E CB -1.239 28.491 29.700 0.051 0.000 0.752 49 E HN 0.223 nan 8.360 nan 0.000 0.466 50 T N 0.908 115.489 114.554 0.046 0.000 2.737 50 T HA -0.043 4.308 4.350 0.002 0.000 0.265 50 T C 1.791 176.422 174.700 -0.114 0.000 1.038 50 T CA 0.780 62.877 62.100 -0.006 0.000 1.144 50 T CB -0.199 68.660 68.868 -0.014 0.000 0.866 50 T HN 0.087 nan 8.240 nan 0.000 0.434 51 L N 0.869 122.020 121.223 -0.120 0.000 2.191 51 L HA -0.085 4.256 4.340 0.002 0.000 0.212 51 L C 2.574 179.348 176.870 -0.161 0.000 1.103 51 L CA 1.071 55.789 54.840 -0.202 0.000 0.769 51 L CB -0.521 41.456 42.059 -0.138 0.000 0.908 51 L HN 0.199 nan 8.230 nan 0.000 0.438 52 K N 1.354 121.701 120.400 -0.088 0.000 2.057 52 K HA -0.115 4.206 4.320 0.002 0.000 0.206 52 K C 1.841 178.409 176.600 -0.053 0.000 1.050 52 K CA 1.468 57.719 56.287 -0.058 0.000 0.935 52 K CB -0.304 32.177 32.500 -0.032 0.000 0.715 52 K HN 0.163 nan 8.250 nan 0.000 0.439 53 I N 0.412 120.955 120.570 -0.045 0.000 2.179 53 I HA -0.304 3.867 4.170 0.002 0.000 0.242 53 I C 2.383 178.470 176.117 -0.050 0.000 1.088 53 I CA 1.596 62.888 61.300 -0.013 0.000 1.357 53 I CB -0.231 37.799 38.000 0.050 0.000 1.051 53 I HN 0.203 nan 8.210 nan 0.000 0.409 54 M N 0.063 119.542 119.600 -0.200 0.000 2.080 54 M HA -0.246 4.236 4.480 0.002 0.000 0.260 54 M C 1.837 178.101 176.300 -0.061 0.000 1.068 54 M CA 1.756 56.840 55.300 -0.359 0.000 1.109 54 M CB -0.539 31.445 32.600 -1.027 0.000 1.342 54 M HN 0.156 nan 8.290 nan 0.000 0.405 55 D N 0.559 120.907 120.400 -0.086 0.000 2.123 55 D HA -0.154 4.487 4.640 0.002 0.000 0.196 55 D C 1.617 177.932 176.300 0.026 0.000 0.992 55 D CA 1.308 55.303 54.000 -0.009 0.000 0.833 55 D CB -0.455 40.323 40.800 -0.036 0.000 0.954 55 D HN 0.317 nan 8.370 nan 0.000 0.455 56 D N 0.136 120.544 120.400 0.013 0.000 2.117 56 D HA -0.062 4.579 4.640 0.002 0.000 0.198 56 D C 2.300 178.624 176.300 0.040 0.000 0.982 56 D CA 0.277 54.288 54.000 0.018 0.000 0.828 56 D CB -0.302 40.503 40.800 0.009 0.000 0.967 56 D HN 0.251 nan 8.370 nan 0.000 0.464 57 I N 0.898 121.516 120.570 0.080 0.000 2.194 57 I HA -0.305 3.866 4.170 0.002 0.000 0.246 57 I C 2.221 178.379 176.117 0.068 0.000 1.093 57 I CA 1.288 62.652 61.300 0.106 0.000 1.355 57 I CB -0.114 38.018 38.000 0.219 0.000 1.046 57 I HN -0.027 nan 8.210 nan 0.000 0.413 58 K N 0.469 120.944 120.400 0.125 0.000 2.063 58 K HA -0.207 4.114 4.320 0.002 0.000 0.208 58 K C 1.992 178.578 176.600 -0.024 0.000 1.048 58 K CA 1.519 57.832 56.287 0.044 0.000 0.928 58 K CB -0.171 32.398 32.500 0.115 0.000 0.713 58 K HN 0.412 nan 8.250 nan 0.000 0.442 59 E N -0.105 120.098 120.200 0.004 0.000 2.051 59 E HA -0.149 4.203 4.350 0.002 0.000 0.192 59 E C 2.253 178.853 176.600 0.001 0.000 0.991 59 E CA 1.160 57.559 56.400 -0.001 0.000 0.799 59 E CB -0.199 29.502 29.700 0.000 0.000 0.748 59 E HN 0.465 nan 8.360 nan 0.000 0.449 60 G N 1.369 110.166 108.800 -0.004 0.000 2.422 60 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 60 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 60 G C 1.765 176.643 174.900 -0.037 0.000 1.146 60 G CA 0.932 46.041 45.100 0.014 0.000 0.769 60 G HN 0.291 nan 8.290 nan 0.000 0.547 61 V N 0.180 119.989 119.914 -0.175 0.000 2.453 61 V HA -0.006 4.116 4.120 0.002 0.000 0.247 61 V C 2.565 178.387 176.094 -0.453 0.000 1.048 61 V CA 1.912 63.944 62.300 -0.447 0.000 1.049 61 V CB -0.450 30.927 31.823 -0.744 0.000 0.672 61 V HN 0.347 nan 8.190 nan 0.000 0.457 62 R N -1.202 119.156 120.500 -0.237 0.000 2.105 62 R HA -0.171 4.171 4.340 0.002 0.000 0.239 62 R C 2.255 178.534 176.300 -0.035 0.000 1.135 62 R CA 2.119 58.153 56.100 -0.111 0.000 0.967 62 R CB -0.717 29.556 30.300 -0.044 0.000 0.861 62 R HN 0.751 nan 8.270 nan 0.000 0.442 63 Y N 1.268 121.508 120.300 -0.099 0.000 2.114 63 Y HA -0.228 4.319 4.550 -0.004 0.000 0.284 63 Y C 1.939 177.792 175.900 -0.078 0.000 1.143 63 Y CA 1.369 59.426 58.100 -0.073 0.000 1.135 63 Y CB -0.328 38.093 38.460 -0.065 0.000 0.980 63 Y HN -0.101 nan 8.280 nan 0.000 0.499 64 L N -0.825 120.242 121.223 -0.260 0.000 2.056 64 L HA -0.180 4.161 4.340 0.002 0.000 0.207 64 L C 2.250 179.024 176.870 -0.159 0.000 1.078 64 L CA 1.567 56.241 54.840 -0.276 0.000 0.749 64 L CB -1.629 40.386 42.059 -0.074 0.000 0.901 64 L HN 0.219 nan 8.230 nan 0.000 0.433 65 F N -0.256 119.493 119.950 -0.334 0.000 2.325 65 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 65 F C 1.063 176.636 175.800 -0.378 0.000 1.090 65 F CA -0.157 57.644 58.000 -0.332 0.000 1.392 65 F CB -0.513 38.338 39.000 -0.248 0.000 1.053 65 F HN 0.183 nan 8.300 nan 0.000 0.521 66 Q N 0.755 120.449 119.800 -0.176 0.000 2.457 66 Q HA -0.218 4.123 4.340 0.002 0.000 0.333 66 Q C 0.077 176.047 176.000 -0.050 0.000 1.448 66 Q CA 0.983 56.690 55.803 -0.159 0.000 0.891 66 Q CB -2.127 26.463 28.738 -0.246 0.000 1.142 66 Q HN 0.363 nan 8.270 nan 0.000 0.375 67 T N -0.641 113.915 114.554 0.002 0.000 2.909 67 T HA 0.490 4.841 4.350 0.002 0.000 0.299 67 T C 0.499 175.216 174.700 0.027 0.000 1.073 67 T CA -0.582 61.534 62.100 0.028 0.000 0.999 67 T CB 0.920 69.829 68.868 0.068 0.000 1.098 67 T HN 0.217 nan 8.240 nan 0.000 0.477 68 N N 2.804 121.524 118.700 0.034 0.000 2.235 68 N HA 0.129 4.870 4.740 0.002 0.000 0.209 68 N C -0.192 175.346 175.510 0.046 0.000 1.122 68 N CA -0.090 52.980 53.050 0.034 0.000 0.845 68 N CB 0.054 38.561 38.487 0.032 0.000 1.004 68 N HN 0.620 nan 8.380 nan 0.000 0.499 69 N N 1.465 120.201 118.700 0.059 0.000 2.357 69 N HA -0.030 4.711 4.740 0.002 0.000 0.257 69 N C 1.876 177.432 175.510 0.077 0.000 1.250 69 N CA -0.123 52.981 53.050 0.090 0.000 0.862 69 N CB 0.990 39.541 38.487 0.107 0.000 1.066 69 N HN 0.263 nan 8.380 nan 0.000 0.468 70 I N -0.192 120.440 120.570 0.103 0.000 2.394 70 I HA -0.050 4.121 4.170 0.002 0.000 0.251 70 I C 1.058 177.187 176.117 0.019 0.000 1.136 70 I CA 0.904 62.241 61.300 0.063 0.000 1.425 70 I CB -0.107 37.950 38.000 0.095 0.000 1.079 70 I HN 0.321 nan 8.210 nan 0.000 0.425 71 A N 1.846 124.752 122.820 0.142 0.000 3.118 71 A HA 0.424 4.746 4.320 0.002 0.000 0.256 71 A C 0.025 177.724 177.584 0.192 0.000 1.667 71 A CA -0.111 52.066 52.037 0.234 0.000 1.338 71 A CB -1.054 18.245 19.000 0.499 0.000 1.127 71 A HN 0.427 nan 8.150 nan 0.000 0.634 72 T N 1.617 116.210 114.554 0.065 0.000 2.812 72 T HA 0.697 5.049 4.350 0.002 0.000 0.282 72 T C -0.552 174.064 174.700 -0.139 0.000 0.990 72 T CA -0.167 61.840 62.100 -0.155 0.000 0.960 72 T CB 0.582 69.363 68.868 -0.144 0.000 0.948 72 T HN 0.612 nan 8.240 nan 0.000 0.438 73 F N -0.764 118.937 119.950 -0.414 0.000 3.306 73 F HA 0.791 5.318 4.527 0.001 0.000 0.326 73 F C -1.472 173.705 175.800 -1.038 0.000 1.169 73 F CA -1.504 55.938 58.000 -0.929 0.000 0.883 73 F CB 0.489 38.834 39.000 -1.092 0.000 1.505 73 F HN 0.454 nan 8.300 nan 0.000 0.504 74 C N 1.270 119.750 119.300 -1.366 0.000 2.561 74 C HA 0.807 5.268 4.460 0.002 0.000 0.319 74 C C -0.391 174.473 174.990 -0.210 0.000 1.198 74 C CA -0.805 57.855 59.018 -0.597 0.000 1.665 74 C CB 1.511 29.060 27.740 -0.318 0.000 2.258 74 C HN 0.663 nan 8.230 nan 0.000 0.493 75 L N 1.641 122.858 121.223 -0.010 0.000 2.325 75 L HA 0.350 4.691 4.340 0.002 0.000 0.279 75 L C 0.587 177.578 176.870 0.201 0.000 1.054 75 L CA 0.146 55.068 54.840 0.137 0.000 0.804 75 L CB 1.288 43.421 42.059 0.123 0.000 1.200 75 L HN 0.676 nan 8.230 nan 0.000 0.436 76 S N 2.748 118.584 115.700 0.226 0.000 4.183 76 S HA 0.557 5.028 4.470 0.002 0.000 0.195 76 S C 0.049 174.879 174.600 0.384 0.000 1.421 76 S CA -0.322 58.055 58.200 0.296 0.000 0.920 76 S CB -0.423 62.960 63.200 0.306 0.000 1.525 76 S HN 0.654 nan 8.310 nan 0.000 0.447 77 A N 1.382 124.401 122.820 0.331 0.000 2.601 77 A HA 0.750 5.071 4.320 0.002 0.000 0.291 77 A C 0.124 177.838 177.584 0.217 0.000 1.075 77 A CA -0.830 51.420 52.037 0.355 0.000 0.671 77 A CB 0.437 19.755 19.000 0.529 0.000 1.277 77 A HN 0.509 nan 8.150 nan 0.000 0.417 78 S N -0.034 115.786 115.700 0.201 0.000 2.626 78 S HA 0.443 4.914 4.470 0.002 0.000 0.257 78 S C 1.461 176.133 174.600 0.119 0.000 1.288 78 S CA 0.465 58.760 58.200 0.159 0.000 0.980 78 S CB 0.353 63.662 63.200 0.182 0.000 0.975 78 S HN 2.149 nan 8.310 nan 0.000 0.577 79 G N -0.227 108.632 108.800 0.098 0.000 2.442 79 G HA2 -0.222 3.740 3.960 0.002 0.000 0.219 79 G HA3 -0.222 3.740 3.960 0.002 0.000 0.219 79 G C 1.155 176.016 174.900 -0.065 0.000 1.141 79 G CA 1.191 46.305 45.100 0.023 0.000 0.763 79 G HN 0.906 nan 8.290 nan 0.000 0.554 80 H N 0.135 119.193 119.070 -0.020 0.000 2.422 80 H HA -0.009 4.548 4.556 0.002 0.000 0.298 80 H C 2.789 177.996 175.328 -0.203 0.000 1.098 80 H CA 1.301 57.331 56.048 -0.029 0.000 1.315 80 H CB -0.254 29.560 29.762 0.087 0.000 1.382 80 H HN 0.360 nan 8.280 nan 0.000 0.523 81 G N -0.443 108.305 108.800 -0.086 0.000 2.450 81 G HA2 -0.253 3.709 3.960 0.002 0.000 0.220 81 G HA3 -0.253 3.709 3.960 0.002 0.000 0.220 81 G C 2.004 176.507 174.900 -0.662 0.000 1.130 81 G CA 0.815 45.657 45.100 -0.431 0.000 0.760 81 G HN 0.539 nan 8.290 nan 0.000 0.557 82 G N 0.506 108.939 108.800 -0.612 0.000 2.404 82 G HA2 -0.203 3.759 3.960 0.002 0.000 0.215 82 G HA3 -0.203 3.759 3.960 0.002 0.000 0.215 82 G C 1.754 175.861 174.900 -1.322 0.000 1.174 82 G CA 1.012 45.502 45.100 -1.016 0.000 0.780 82 G HN 0.409 nan 8.290 nan 0.000 0.537 83 M N 0.125 119.009 119.600 -1.194 0.000 2.086 83 M HA -0.055 4.426 4.480 0.002 0.000 0.261 83 M C 2.555 178.668 176.300 -0.312 0.000 1.067 83 M CA 1.467 56.452 55.300 -0.525 0.000 1.116 83 M CB -0.134 32.375 32.600 -0.151 0.000 1.348 83 M HN 0.145 nan 8.290 nan 0.000 0.407 84 E N 0.443 120.413 120.200 -0.384 0.000 2.049 84 E HA -0.226 4.125 4.350 0.002 0.000 0.198 84 E C 1.985 178.275 176.600 -0.517 0.000 1.007 84 E CA 1.784 57.978 56.400 -0.343 0.000 0.809 84 E CB -0.538 28.751 29.700 -0.684 0.000 0.749 84 E HN 0.656 nan 8.360 nan 0.000 0.450 85 A N 0.636 122.986 122.820 -0.783 0.000 1.898 85 A HA -0.140 4.182 4.320 0.002 0.000 0.216 85 A C 2.468 180.027 177.584 -0.043 0.000 1.181 85 A CA 1.996 53.792 52.037 -0.403 0.000 0.620 85 A CB -0.891 17.969 19.000 -0.233 0.000 0.819 85 A HN 0.239 nan 8.150 nan 0.000 0.442 86 T N 0.047 114.572 114.554 -0.049 0.000 2.746 86 T HA -0.072 4.280 4.350 0.002 0.000 0.267 86 T C 1.759 176.539 174.700 0.132 0.000 1.039 86 T CA 1.629 63.809 62.100 0.132 0.000 1.142 86 T CB -0.368 68.494 68.868 -0.010 0.000 0.866 86 T HN 0.381 nan 8.240 nan 0.000 0.444 87 L N -0.153 121.086 121.223 0.028 0.000 2.131 87 L HA 0.010 4.351 4.340 0.002 0.000 0.206 87 L C 2.932 179.681 176.870 -0.201 0.000 1.087 87 L CA 0.575 55.420 54.840 0.007 0.000 0.767 87 L CB -0.603 41.505 42.059 0.082 0.000 0.917 87 L HN 0.377 nan 8.230 nan 0.000 0.441 88 C N 0.549 119.586 119.300 -0.438 0.000 2.432 88 C HA -0.149 4.313 4.460 0.002 0.000 0.277 88 C C 2.700 177.568 174.990 -0.204 0.000 1.249 88 C CA 1.145 59.758 59.018 -0.675 0.000 1.725 88 C CB -0.907 26.610 27.740 -0.371 0.000 2.028 88 C HN 0.535 nan 8.230 nan 0.000 0.477 89 N N 0.154 118.841 118.700 -0.021 0.000 2.354 89 N HA 0.054 4.795 4.740 0.002 0.000 0.179 89 N C 1.358 176.920 175.510 0.087 0.000 1.021 89 N CA 0.993 54.096 53.050 0.089 0.000 0.887 89 N CB -0.100 38.448 38.487 0.101 0.000 0.974 89 N HN 0.542 nan 8.380 nan 0.000 0.437 90 L N 0.524 121.797 121.223 0.084 0.000 2.640 90 L HA 0.317 4.658 4.340 0.002 0.000 0.230 90 L C -0.054 176.850 176.870 0.056 0.000 1.123 90 L CA 0.129 55.028 54.840 0.098 0.000 0.900 90 L CB 0.322 42.482 42.059 0.168 0.000 1.146 90 L HN -0.087 nan 8.230 nan 0.000 0.484 91 L N -0.120 121.113 121.223 0.017 0.000 2.386 91 L HA 0.467 4.808 4.340 0.002 0.000 0.271 91 L C -0.495 176.377 176.870 0.003 0.000 0.993 91 L CA -0.404 54.449 54.840 0.021 0.000 0.819 91 L CB 2.539 44.621 42.059 0.038 0.000 1.294 91 L HN 0.005 nan 8.230 nan 0.000 0.414 92 E N 0.745 120.954 120.200 0.015 0.000 2.320 92 E HA 0.270 4.621 4.350 0.002 0.000 0.264 92 E C -1.397 175.225 176.600 0.035 0.000 0.923 92 E CA -1.119 55.290 56.400 0.015 0.000 0.796 92 E CB 1.600 31.297 29.700 -0.006 0.000 1.262 92 E HN 0.425 nan 8.360 nan 0.000 0.428 93 D N 0.542 120.965 120.400 0.040 0.000 2.586 93 D HA 0.100 4.741 4.640 0.002 0.000 0.234 93 D C 1.039 177.361 176.300 0.036 0.000 1.132 93 D CA 1.731 55.759 54.000 0.045 0.000 0.860 93 D CB 0.580 41.404 40.800 0.039 0.000 1.159 93 D HN 0.772 nan 8.370 nan 0.000 0.490 94 G N 2.594 111.418 108.800 0.040 0.000 2.217 94 G HA2 -0.269 3.692 3.960 0.002 0.000 0.246 94 G HA3 -0.269 3.692 3.960 0.002 0.000 0.246 94 G C 0.100 175.021 174.900 0.035 0.000 0.990 94 G CA -0.098 45.023 45.100 0.034 0.000 0.627 94 G HN 0.544 nan 8.290 nan 0.000 0.522 95 D N 0.683 121.106 120.400 0.038 0.000 2.488 95 D HA 0.359 5.000 4.640 0.002 0.000 0.238 95 D C 0.808 177.134 176.300 0.044 0.000 1.138 95 D CA 0.221 54.245 54.000 0.041 0.000 0.873 95 D CB 1.401 42.227 40.800 0.044 0.000 1.183 95 D HN 0.226 nan 8.370 nan 0.000 0.458 96 V N 4.075 124.017 119.914 0.045 0.000 2.432 96 V HA 0.228 4.349 4.120 0.002 0.000 0.271 96 V C 0.539 176.659 176.094 0.044 0.000 1.046 96 V CA -0.496 61.830 62.300 0.043 0.000 0.945 96 V CB 0.860 32.715 31.823 0.054 0.000 0.992 96 V HN 0.391 nan 8.190 nan 0.000 0.471 97 I N 5.898 126.486 120.570 0.030 0.000 2.433 97 I HA 0.578 4.749 4.170 0.002 0.000 0.292 97 I C -1.023 175.094 176.117 -0.001 0.000 1.001 97 I CA -0.907 60.416 61.300 0.039 0.000 1.119 97 I CB 1.705 39.739 38.000 0.056 0.000 1.289 97 I HN 0.564 nan 8.210 nan 0.000 0.438 98 L N 8.800 130.032 121.223 0.015 0.000 2.282 98 L HA 0.543 4.885 4.340 0.002 0.000 0.288 98 L C -0.998 175.899 176.870 0.044 0.000 1.033 98 L CA -0.303 54.521 54.840 -0.027 0.000 0.807 98 L CB 1.174 43.226 42.059 -0.012 0.000 1.209 98 L HN 0.402 nan 8.230 nan 0.000 0.423 99 I N 5.038 125.625 120.570 0.027 0.000 2.312 99 I HA 0.312 4.484 4.170 0.002 0.000 0.290 99 I C 0.849 177.031 176.117 0.108 0.000 1.008 99 I CA -0.304 61.053 61.300 0.095 0.000 1.226 99 I CB 0.913 38.935 38.000 0.037 0.000 1.371 99 I HN 0.762 nan 8.210 nan 0.000 0.468 100 G N 5.269 114.156 108.800 0.144 0.000 2.444 100 G HA2 0.114 4.075 3.960 0.002 0.000 0.303 100 G HA3 0.114 4.075 3.960 0.002 0.000 0.303 100 G C -0.224 174.774 174.900 0.162 0.000 1.032 100 G CA -0.209 44.964 45.100 0.123 0.000 1.137 100 G HN 0.766 nan 8.290 nan 0.000 0.430 101 H N 1.943 121.046 119.070 0.055 0.000 2.705 101 H HA 0.379 4.936 4.556 0.002 0.000 0.291 101 H C 1.076 176.436 175.328 0.053 0.000 1.085 101 H CA -0.120 55.960 56.048 0.053 0.000 1.357 101 H CB 1.003 30.777 29.762 0.020 0.000 1.419 101 H HN 0.358 nan 8.280 nan 0.000 0.462 102 T N 1.444 116.077 114.554 0.131 0.000 3.182 102 T HA 0.506 4.857 4.350 0.002 0.000 0.277 102 T C 0.710 175.490 174.700 0.132 0.000 1.013 102 T CA 0.005 62.202 62.100 0.162 0.000 0.900 102 T CB 0.446 69.373 68.868 0.098 0.000 1.098 102 T HN 0.762 nan 8.240 nan 0.000 0.543 103 G N 0.743 109.518 108.800 -0.041 0.000 2.352 103 G HA2 0.174 4.136 3.960 0.002 0.000 0.283 103 G HA3 0.174 4.136 3.960 0.002 0.000 0.283 103 G C -0.014 174.665 174.900 -0.368 0.000 1.308 103 G CA 0.036 45.099 45.100 -0.062 0.000 0.892 103 G HN 0.177 nan 8.290 nan 0.000 0.504 104 H N -0.628 118.222 119.070 -0.366 0.000 2.394 104 H HA -0.135 4.422 4.556 0.002 0.000 0.297 104 H C 2.170 177.124 175.328 -0.625 0.000 1.113 104 H CA 3.199 58.919 56.048 -0.547 0.000 1.277 104 H CB -0.157 29.143 29.762 -0.770 0.000 1.370 104 H HN 0.500 nan 8.280 nan 0.000 0.506 105 W N -0.067 121.080 121.300 -0.256 0.000 2.465 105 W HA 0.067 4.729 4.660 0.004 0.000 0.268 105 W C 2.762 179.099 176.519 -0.303 0.000 1.242 105 W CA 0.659 57.848 57.345 -0.260 0.000 1.248 105 W CB -0.336 29.088 29.460 -0.061 0.000 1.118 105 W HN 0.317 nan 8.180 nan 0.000 0.587 106 G N 0.251 108.870 108.800 -0.302 0.000 2.408 106 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 106 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 106 G C 1.206 175.964 174.900 -0.237 0.000 1.150 106 G CA 1.295 46.212 45.100 -0.305 0.000 0.776 106 G HN 0.128 nan 8.290 nan 0.000 0.542 107 D N 0.314 120.514 120.400 -0.333 0.000 2.117 107 D HA -0.060 4.581 4.640 0.002 0.000 0.198 107 D C 2.502 178.644 176.300 -0.263 0.000 0.982 107 D CA 0.784 54.665 54.000 -0.198 0.000 0.828 107 D CB -0.069 40.628 40.800 -0.172 0.000 0.967 107 D HN 0.224 nan 8.370 nan 0.000 0.464 108 R N 1.266 121.506 120.500 -0.435 0.000 2.075 108 R HA -0.096 4.245 4.340 0.002 0.000 0.232 108 R C 2.289 178.491 176.300 -0.162 0.000 1.126 108 R CA 1.915 57.857 56.100 -0.265 0.000 0.963 108 R CB -0.353 29.813 30.300 -0.223 0.000 0.858 108 R HN 0.143 nan 8.270 nan 0.000 0.435 109 S N -0.096 115.455 115.700 -0.248 0.000 2.383 109 S HA -0.058 4.413 4.470 0.002 0.000 0.227 109 S C 2.212 176.646 174.600 -0.276 0.000 1.026 109 S CA 0.812 58.758 58.200 -0.423 0.000 0.981 109 S CB -0.541 62.032 63.200 -1.045 0.000 0.818 109 S HN 0.418 nan 8.310 nan 0.000 0.472 110 A N 2.346 125.050 122.820 -0.193 0.000 1.933 110 A HA -0.153 4.168 4.320 0.002 0.000 0.218 110 A C 1.994 179.532 177.584 -0.078 0.000 1.175 110 A CA 1.911 53.885 52.037 -0.105 0.000 0.628 110 A CB -1.109 17.856 19.000 -0.058 0.000 0.814 110 A HN 0.592 nan 8.150 nan 0.000 0.444 111 D N -0.273 120.076 120.400 -0.085 0.000 2.078 111 D HA -0.176 4.465 4.640 0.002 0.000 0.193 111 D C 1.997 178.255 176.300 -0.069 0.000 0.990 111 D CA 1.985 55.946 54.000 -0.066 0.000 0.827 111 D CB -0.333 40.430 40.800 -0.061 0.000 0.975 111 D HN 0.460 nan 8.370 nan 0.000 0.451 112 M N 0.144 119.703 119.600 -0.069 0.000 2.086 112 M HA -0.098 4.383 4.480 0.002 0.000 0.261 112 M C 2.451 178.755 176.300 0.007 0.000 1.067 112 M CA 1.597 56.855 55.300 -0.070 0.000 1.116 112 M CB -0.379 32.228 32.600 0.011 0.000 1.348 112 M HN 0.113 nan 8.290 nan 0.000 0.407 113 A N 0.355 123.197 122.820 0.037 0.000 1.908 113 A HA -0.210 4.111 4.320 0.002 0.000 0.218 113 A C 2.283 179.912 177.584 0.075 0.000 1.181 113 A CA 2.522 54.617 52.037 0.096 0.000 0.627 113 A CB -1.337 17.676 19.000 0.021 0.000 0.818 113 A HN 0.586 nan 8.150 nan 0.000 0.445 114 T N -1.362 113.198 114.554 0.011 0.000 2.746 114 T HA -0.189 4.163 4.350 0.002 0.000 0.267 114 T C 1.981 176.676 174.700 -0.008 0.000 1.039 114 T CA 1.535 63.638 62.100 0.004 0.000 1.142 114 T CB -0.408 68.453 68.868 -0.011 0.000 0.866 114 T HN 0.542 nan 8.240 nan 0.000 0.444 115 R N -0.598 119.861 120.500 -0.068 0.000 2.117 115 R HA -0.084 4.257 4.340 0.002 0.000 0.243 115 R C 2.022 178.250 176.300 -0.120 0.000 1.143 115 R CA 1.756 57.773 56.100 -0.139 0.000 0.968 115 R CB -0.483 29.658 30.300 -0.265 0.000 0.863 115 R HN 0.482 nan 8.270 nan 0.000 0.444 116 Y N -0.518 119.807 120.300 0.042 0.000 2.529 116 Y HA 0.131 4.683 4.550 0.003 0.000 0.290 116 Y C 1.608 177.532 175.900 0.041 0.000 1.177 116 Y CA 0.720 58.852 58.100 0.054 0.000 1.305 116 Y CB 0.232 38.730 38.460 0.064 0.000 1.047 116 Y HN 0.320 nan 8.280 nan 0.000 0.522 117 G N -0.723 108.163 108.800 0.144 0.000 2.141 117 G HA2 -0.153 3.808 3.960 0.002 0.000 0.231 117 G HA3 -0.153 3.808 3.960 0.002 0.000 0.231 117 G C 0.444 175.392 174.900 0.079 0.000 0.984 117 G CA -0.061 45.096 45.100 0.094 0.000 0.660 117 G HN 0.619 nan 8.290 nan 0.000 0.525 118 A N -0.320 122.553 122.820 0.088 0.000 2.272 118 A HA 0.603 4.925 4.320 0.002 0.000 0.275 118 A C 0.223 177.833 177.584 0.042 0.000 1.096 118 A CA 0.450 52.526 52.037 0.066 0.000 0.822 118 A CB 0.589 19.633 19.000 0.073 0.000 1.088 118 A HN 0.507 nan 8.150 nan 0.000 0.495 119 D N 0.740 121.160 120.400 0.034 0.000 2.443 119 D HA 0.416 5.057 4.640 0.002 0.000 0.221 119 D C -1.003 175.302 176.300 0.008 0.000 1.097 119 D CA -0.072 53.942 54.000 0.023 0.000 0.865 119 D CB 0.639 41.457 40.800 0.030 0.000 1.034 119 D HN 0.107 nan 8.370 nan 0.000 0.511 120 V N 5.459 125.369 119.914 -0.006 0.000 2.394 120 V HA 0.530 4.651 4.120 0.002 0.000 0.282 120 V C 0.439 176.490 176.094 -0.071 0.000 1.031 120 V CA -0.765 61.517 62.300 -0.030 0.000 0.881 120 V CB 1.321 33.130 31.823 -0.023 0.000 0.982 120 V HN 0.390 nan 8.190 nan 0.000 0.451 121 R N 2.957 123.371 120.500 -0.144 0.000 2.778 121 R HA 0.800 5.141 4.340 0.002 0.000 0.277 121 R C -1.163 174.997 176.300 -0.234 0.000 0.977 121 R CA -0.832 55.085 56.100 -0.305 0.000 0.950 121 R CB 2.395 32.259 30.300 -0.727 0.000 1.165 121 R HN 0.475 nan 8.270 nan 0.000 0.474 122 V N 1.428 121.224 119.914 -0.197 0.000 2.686 122 V HA 0.503 4.624 4.120 0.002 0.000 0.306 122 V C -1.262 174.812 176.094 -0.034 0.000 1.065 122 V CA -0.794 61.464 62.300 -0.070 0.000 0.894 122 V CB 2.227 34.040 31.823 -0.017 0.000 1.004 122 V HN 0.478 nan 8.190 nan 0.000 0.424 123 V N 6.886 126.808 119.914 0.015 0.000 2.487 123 V HA 0.671 4.792 4.120 0.002 0.000 0.298 123 V C -0.453 175.672 176.094 0.053 0.000 1.028 123 V CA -0.592 61.734 62.300 0.043 0.000 0.860 123 V CB 1.869 33.731 31.823 0.065 0.000 0.991 123 V HN 1.013 nan 8.190 nan 0.000 0.427 124 K N 4.205 124.613 120.400 0.014 0.000 2.244 124 K HA 0.623 4.944 4.320 0.002 0.000 0.260 124 K C 0.235 176.843 176.600 0.015 0.000 0.951 124 K CA -0.292 55.987 56.287 -0.013 0.000 0.826 124 K CB 1.552 33.964 32.500 -0.147 0.000 1.108 124 K HN 0.912 nan 8.250 nan 0.000 0.433 125 S N 2.852 118.587 115.700 0.059 0.000 2.589 125 S HA 0.153 4.624 4.470 0.002 0.000 0.265 125 S C -0.141 174.470 174.600 0.019 0.000 1.342 125 S CA -0.506 57.721 58.200 0.045 0.000 1.005 125 S CB 0.505 63.747 63.200 0.071 0.000 0.909 125 S HN 0.533 nan 8.310 nan 0.000 0.555 126 K N 0.476 120.878 120.400 0.005 0.000 2.414 126 K HA 0.166 4.487 4.320 0.002 0.000 0.272 126 K C -0.018 176.577 176.600 -0.009 0.000 0.993 126 K CA -0.472 55.808 56.287 -0.011 0.000 0.964 126 K CB 0.440 32.926 32.500 -0.023 0.000 0.925 126 K HN 0.503 nan 8.250 nan 0.000 0.487 127 V N 2.693 122.592 119.914 -0.025 0.000 2.584 127 V HA -0.014 4.107 4.120 0.002 0.000 0.303 127 V C 1.185 177.206 176.094 -0.122 0.000 1.035 127 V CA 1.883 64.157 62.300 -0.043 0.000 1.172 127 V CB -0.549 31.237 31.823 -0.062 0.000 0.896 127 V HN 1.055 nan 8.190 nan 0.000 0.486 128 G N 4.160 112.904 108.800 -0.094 0.000 2.203 128 G HA2 -0.260 3.701 3.960 0.002 0.000 0.263 128 G HA3 -0.260 3.701 3.960 0.002 0.000 0.263 128 G C 0.079 174.948 174.900 -0.052 0.000 1.012 128 G CA 0.826 45.840 45.100 -0.144 0.000 0.749 128 G HN 0.877 nan 8.290 nan 0.000 0.512 129 Q N -0.536 119.258 119.800 -0.011 0.000 2.458 129 Q HA 0.653 4.994 4.340 0.002 0.000 0.282 129 Q C 0.416 176.428 176.000 0.020 0.000 1.106 129 Q CA -0.289 55.510 55.803 -0.007 0.000 0.814 129 Q CB 1.865 30.590 28.738 -0.023 0.000 1.425 129 Q HN 0.508 nan 8.270 nan 0.000 0.437 130 S N 0.069 115.774 115.700 0.007 0.000 2.655 130 S HA 0.467 4.938 4.470 0.002 0.000 0.265 130 S C 0.059 174.661 174.600 0.004 0.000 1.240 130 S CA -0.755 57.450 58.200 0.008 0.000 0.986 130 S CB 0.355 63.547 63.200 -0.013 0.000 0.985 130 S HN 0.453 nan 8.310 nan 0.000 0.562 131 L N 2.348 123.573 121.223 0.004 0.000 2.380 131 L HA 0.303 4.644 4.340 0.002 0.000 0.273 131 L C 1.013 177.870 176.870 -0.022 0.000 1.138 131 L CA -0.419 54.420 54.840 -0.001 0.000 0.832 131 L CB 0.954 43.017 42.059 0.008 0.000 1.124 131 L HN 0.945 nan 8.230 nan 0.000 0.454 132 S N 2.781 118.469 115.700 -0.021 0.000 2.632 132 S HA 0.220 4.691 4.470 0.002 0.000 0.267 132 S C 1.080 175.659 174.600 -0.034 0.000 1.276 132 S CA -0.793 57.388 58.200 -0.032 0.000 0.998 132 S CB 1.134 64.318 63.200 -0.027 0.000 0.953 132 S HN 0.690 nan 8.310 nan 0.000 0.547 133 L N 0.342 121.539 121.223 -0.045 0.000 2.046 133 L HA -0.141 4.200 4.340 0.002 0.000 0.208 133 L C 1.810 178.666 176.870 -0.024 0.000 1.077 133 L CA 1.971 56.785 54.840 -0.043 0.000 0.747 133 L CB -0.750 41.277 42.059 -0.053 0.000 0.896 133 L HN 0.752 nan 8.230 nan 0.000 0.432 134 D N -0.016 120.371 120.400 -0.021 0.000 2.123 134 D HA -0.229 4.413 4.640 0.002 0.000 0.196 134 D C 2.046 178.341 176.300 -0.009 0.000 0.992 134 D CA 1.352 55.344 54.000 -0.013 0.000 0.833 134 D CB -0.059 40.732 40.800 -0.015 0.000 0.954 134 D HN 0.459 nan 8.370 nan 0.000 0.455 135 E N 0.072 120.267 120.200 -0.009 0.000 2.077 135 E HA -0.124 4.228 4.350 0.002 0.000 0.193 135 E C 2.380 178.984 176.600 0.007 0.000 0.989 135 E CA 0.509 56.909 56.400 -0.001 0.000 0.800 135 E CB -0.037 29.663 29.700 0.001 0.000 0.746 135 E HN 0.322 nan 8.360 nan 0.000 0.452 136 I N 0.679 121.250 120.570 0.002 0.000 2.142 136 I HA -0.289 3.882 4.170 0.002 0.000 0.240 136 I C 2.737 178.860 176.117 0.011 0.000 1.078 136 I CA 1.116 62.421 61.300 0.008 0.000 1.343 136 I CB -0.279 37.716 38.000 -0.007 0.000 1.046 136 I HN 0.025 nan 8.210 nan 0.000 0.405 137 R N 1.165 121.668 120.500 0.005 0.000 2.096 137 R HA -0.239 4.103 4.340 0.002 0.000 0.240 137 R C 1.921 178.208 176.300 -0.021 0.000 1.139 137 R CA 2.388 58.491 56.100 0.006 0.000 0.952 137 R CB -0.270 30.040 30.300 0.017 0.000 0.854 137 R HN 0.310 nan 8.270 nan 0.000 0.436 138 D N 0.056 120.446 120.400 -0.015 0.000 2.123 138 D HA -0.165 4.477 4.640 0.002 0.000 0.196 138 D C 1.739 178.022 176.300 -0.028 0.000 0.992 138 D CA 1.673 55.657 54.000 -0.027 0.000 0.833 138 D CB -0.371 40.418 40.800 -0.019 0.000 0.954 138 D HN 0.456 nan 8.370 nan 0.000 0.455 139 A N 0.612 123.442 122.820 0.016 0.000 1.898 139 A HA -0.089 4.233 4.320 0.002 0.000 0.216 139 A C 2.398 180.044 177.584 0.104 0.000 1.181 139 A CA 0.752 52.846 52.037 0.096 0.000 0.620 139 A CB -0.793 18.290 19.000 0.139 0.000 0.819 139 A HN 0.186 nan 8.150 nan 0.000 0.442 140 L N -0.924 120.319 121.223 0.032 0.000 2.013 140 L HA -0.235 4.106 4.340 0.002 0.000 0.212 140 L C 2.498 179.299 176.870 -0.114 0.000 1.073 140 L CA 1.059 55.885 54.840 -0.023 0.000 0.753 140 L CB -0.573 41.449 42.059 -0.062 0.000 0.890 140 L HN 0.302 nan 8.230 nan 0.000 0.432 141 L N -0.593 120.531 121.223 -0.165 0.000 2.046 141 L HA -0.230 4.112 4.340 0.002 0.000 0.208 141 L C 2.424 179.208 176.870 -0.144 0.000 1.077 141 L CA 1.631 56.361 54.840 -0.182 0.000 0.747 141 L CB -0.867 41.104 42.059 -0.147 0.000 0.896 141 L HN 0.150 nan 8.230 nan 0.000 0.432 142 I N -0.970 119.499 120.570 -0.168 0.000 2.179 142 I HA -0.278 3.893 4.170 0.002 0.000 0.242 142 I C 2.392 178.315 176.117 -0.324 0.000 1.088 142 I CA 1.696 62.817 61.300 -0.298 0.000 1.357 142 I CB -1.421 36.281 38.000 -0.496 0.000 1.051 142 I HN 0.381 nan 8.210 nan 0.000 0.409 143 H N 0.420 119.471 119.070 -0.032 0.000 2.553 143 H HA 0.135 4.692 4.556 0.002 0.000 0.276 143 H C 0.189 175.509 175.328 -0.013 0.000 0.979 143 H CA -0.127 55.912 56.048 -0.015 0.000 1.268 143 H CB 0.164 29.924 29.762 -0.003 0.000 1.450 143 H HN 0.091 nan 8.280 nan 0.000 0.527 144 K N 0.906 121.346 120.400 0.066 0.000 3.419 144 K HA -0.125 4.196 4.320 0.002 0.000 0.272 144 K C -2.705 173.938 176.600 0.071 0.000 0.973 144 K CA 0.190 56.500 56.287 0.038 0.000 0.749 144 K CB -1.087 31.424 32.500 0.019 0.000 1.403 144 K HN 0.406 nan 8.250 nan 0.000 0.456 145 P HA 0.025 nan 4.420 nan 0.000 0.274 145 P C 0.422 177.770 177.300 0.081 0.000 1.246 145 P CA -0.248 62.899 63.100 0.079 0.000 0.795 145 P CB 1.418 33.161 31.700 0.072 0.000 1.006 146 S N -0.211 115.535 115.700 0.077 0.000 2.517 146 S HA 0.181 4.652 4.470 0.002 0.000 0.214 146 S C 0.601 175.257 174.600 0.093 0.000 0.991 146 S CA -0.038 58.212 58.200 0.083 0.000 0.906 146 S CB -0.306 62.936 63.200 0.069 0.000 0.789 146 S HN 0.456 nan 8.310 nan 0.000 0.513 147 V N 0.804 120.773 119.914 0.091 0.000 2.841 147 V HA 0.801 4.922 4.120 0.002 0.000 0.310 147 V C -1.738 174.417 176.094 0.101 0.000 1.090 147 V CA -1.155 61.207 62.300 0.104 0.000 0.930 147 V CB 1.948 33.844 31.823 0.122 0.000 1.014 147 V HN 0.362 nan 8.190 nan 0.000 0.425 148 L N 6.354 127.636 121.223 0.097 0.000 2.341 148 L HA 0.756 5.097 4.340 0.002 0.000 0.278 148 L C -1.457 175.483 176.870 0.117 0.000 1.005 148 L CA -0.330 54.564 54.840 0.090 0.000 0.818 148 L CB 1.575 43.660 42.059 0.043 0.000 1.259 148 L HN 0.765 nan 8.230 nan 0.000 0.418 149 F N 5.984 125.938 119.950 0.006 0.000 2.449 149 F HA 0.709 5.239 4.527 0.004 0.000 0.342 149 F C -1.475 174.318 175.800 -0.012 0.000 1.127 149 F CA -0.622 57.380 58.000 0.003 0.000 0.975 149 F CB 1.073 40.086 39.000 0.023 0.000 1.146 149 F HN 0.382 nan 8.300 nan 0.000 0.444 150 L N 4.399 125.415 121.223 -0.345 0.000 2.341 150 L HA 0.599 4.940 4.340 0.002 0.000 0.267 150 L C -0.379 176.275 176.870 -0.361 0.000 1.009 150 L CA -0.904 53.818 54.840 -0.197 0.000 0.819 150 L CB 2.448 44.411 42.059 -0.159 0.000 1.323 150 L HN 0.441 nan 8.230 nan 0.000 0.425 151 T N 0.425 114.912 114.554 -0.112 0.000 2.788 151 T HA 0.129 4.480 4.350 0.002 0.000 0.296 151 T C 0.606 175.224 174.700 -0.137 0.000 1.009 151 T CA -0.279 61.747 62.100 -0.123 0.000 0.949 151 T CB 1.605 70.520 68.868 0.078 0.000 0.946 151 T HN 0.625 nan 8.240 nan 0.000 0.453 152 Q N 3.212 122.881 119.800 -0.217 0.000 2.030 152 Q HA -0.045 4.296 4.340 0.002 0.000 0.204 152 Q C 0.941 176.877 176.000 -0.107 0.000 0.986 152 Q CA 1.303 57.009 55.803 -0.161 0.000 0.843 152 Q CB -0.035 28.591 28.738 -0.186 0.000 0.904 152 Q HN 0.745 nan 8.270 nan 0.000 0.420 153 G N 1.285 110.009 108.800 -0.127 0.000 2.588 153 G HA2 0.162 4.123 3.960 0.002 0.000 0.312 153 G HA3 0.162 4.123 3.960 0.002 0.000 0.312 153 G C -1.690 173.190 174.900 -0.033 0.000 1.257 153 G CA -0.530 44.528 45.100 -0.070 0.000 0.994 153 G HN 0.179 nan 8.290 nan 0.000 0.498 154 D N 2.380 122.816 120.400 0.061 0.000 2.339 154 D HA 0.117 4.758 4.640 0.002 0.000 0.241 154 D C 1.530 177.957 176.300 0.211 0.000 1.183 154 D CA -0.245 53.881 54.000 0.209 0.000 0.859 154 D CB 1.379 42.310 40.800 0.218 0.000 1.067 154 D HN 0.310 nan 8.370 nan 0.000 0.484 155 S N 1.592 117.470 115.700 0.298 0.000 2.527 155 S HA -0.128 4.343 4.470 0.002 0.000 0.222 155 S C 1.812 176.526 174.600 0.190 0.000 0.985 155 S CA 0.651 58.983 58.200 0.218 0.000 0.921 155 S CB -0.053 63.279 63.200 0.220 0.000 0.772 155 S HN 0.414 nan 8.310 nan 0.000 0.529 156 S N 2.119 117.942 115.700 0.206 0.000 2.414 156 S HA -0.075 4.396 4.470 0.002 0.000 0.227 156 S C 1.814 176.369 174.600 -0.075 0.000 1.022 156 S CA 1.081 59.276 58.200 -0.008 0.000 0.958 156 S CB -1.054 62.079 63.200 -0.112 0.000 0.797 156 S HN 0.728 nan 8.310 nan 0.000 0.493 157 T N -3.311 111.251 114.554 0.013 0.000 3.010 157 T HA 0.514 4.865 4.350 0.002 0.000 0.257 157 T C 1.438 176.195 174.700 0.095 0.000 1.020 157 T CA 0.408 62.519 62.100 0.018 0.000 0.938 157 T CB -0.054 68.919 68.868 0.175 0.000 1.049 157 T HN 1.180 nan 8.240 nan 0.000 0.522 158 G N 1.203 110.050 108.800 0.080 0.000 2.221 158 G HA2 -0.182 3.779 3.960 0.002 0.000 0.265 158 G HA3 -0.182 3.779 3.960 0.002 0.000 0.265 158 G C -0.092 174.868 174.900 0.101 0.000 1.041 158 G CA 0.132 45.287 45.100 0.091 0.000 0.807 158 G HN 0.704 nan 8.290 nan 0.000 0.502 159 V N 0.576 120.548 119.914 0.097 0.000 2.459 159 V HA 0.657 4.778 4.120 0.002 0.000 0.295 159 V C 0.271 176.392 176.094 0.045 0.000 1.029 159 V CA -0.979 61.367 62.300 0.077 0.000 0.874 159 V CB 1.749 33.627 31.823 0.092 0.000 0.985 159 V HN 0.454 nan 8.190 nan 0.000 0.438 160 L N 4.862 126.102 121.223 0.027 0.000 2.264 160 L HA 0.559 4.900 4.340 0.002 0.000 0.289 160 L C -0.110 176.750 176.870 -0.017 0.000 1.044 160 L CA -0.084 54.757 54.840 0.002 0.000 0.807 160 L CB 1.388 43.452 42.059 0.009 0.000 1.192 160 L HN 0.755 nan 8.230 nan 0.000 0.425 161 Q N 3.519 123.297 119.800 -0.037 0.000 2.294 161 Q HA 0.534 4.876 4.340 0.002 0.000 0.257 161 Q C 0.020 175.958 176.000 -0.103 0.000 0.955 161 Q CA 0.018 55.786 55.803 -0.058 0.000 0.936 161 Q CB 1.327 30.030 28.738 -0.058 0.000 1.188 161 Q HN 0.848 nan 8.270 nan 0.000 0.420 162 G N 3.743 112.470 108.800 -0.122 0.000 2.406 162 G HA2 0.344 4.305 3.960 0.002 0.000 0.251 162 G HA3 0.344 4.305 3.960 0.002 0.000 0.251 162 G C -0.070 174.667 174.900 -0.271 0.000 1.271 162 G CA -0.356 44.623 45.100 -0.202 0.000 0.859 162 G HN 0.788 nan 8.290 nan 0.000 0.540 163 L N 1.073 122.017 121.223 -0.465 0.000 2.920 163 L HA 0.236 4.578 4.340 0.002 0.000 0.257 163 L C 0.957 177.447 176.870 -0.633 0.000 1.150 163 L CA -0.015 54.537 54.840 -0.479 0.000 0.959 163 L CB 0.273 42.103 42.059 -0.381 0.000 1.321 163 L HN 0.487 nan 8.230 nan 0.000 0.555 164 E N 0.886 120.611 120.200 -0.791 0.000 2.366 164 E HA 0.230 4.581 4.350 0.002 0.000 0.266 164 E C 1.071 177.464 176.600 -0.346 0.000 1.015 164 E CA 0.723 56.705 56.400 -0.696 0.000 0.906 164 E CB 0.621 29.983 29.700 -0.562 0.000 0.979 164 E HN 0.303 nan 8.360 nan 0.000 0.443 165 G N 2.134 110.792 108.800 -0.238 0.000 2.184 165 G HA2 -0.365 3.596 3.960 0.002 0.000 0.264 165 G HA3 -0.365 3.596 3.960 0.002 0.000 0.264 165 G C 0.925 175.748 174.900 -0.128 0.000 0.975 165 G CA 0.561 45.579 45.100 -0.137 0.000 0.642 165 G HN 0.581 nan 8.290 nan 0.000 0.536 166 V N 0.579 120.396 119.914 -0.161 0.000 2.488 166 V HA 0.355 4.476 4.120 0.002 0.000 0.246 166 V C 2.499 178.500 176.094 -0.156 0.000 1.046 166 V CA 2.373 64.593 62.300 -0.133 0.000 1.053 166 V CB -0.595 31.153 31.823 -0.125 0.000 0.679 166 V HN 0.903 nan 8.190 nan 0.000 0.458 167 G N -0.223 108.469 108.800 -0.181 0.000 2.402 167 G HA2 -0.154 3.808 3.960 0.002 0.000 0.216 167 G HA3 -0.154 3.808 3.960 0.002 0.000 0.216 167 G C 1.789 176.386 174.900 -0.505 0.000 1.162 167 G CA 1.111 46.001 45.100 -0.350 0.000 0.777 167 G HN 0.864 nan 8.290 nan 0.000 0.539 168 A N 0.631 123.333 122.820 -0.198 0.000 1.883 168 A HA -0.030 4.292 4.320 0.002 0.000 0.217 168 A C 2.376 179.906 177.584 -0.090 0.000 1.186 168 A CA 1.840 53.828 52.037 -0.081 0.000 0.624 168 A CB -0.563 18.422 19.000 -0.024 0.000 0.822 168 A HN 0.486 nan 8.150 nan 0.000 0.444 169 L N -0.125 121.043 121.223 -0.090 0.000 2.017 169 L HA -0.185 4.156 4.340 0.002 0.000 0.208 169 L C 2.523 179.388 176.870 -0.008 0.000 1.073 169 L CA 2.291 57.105 54.840 -0.042 0.000 0.745 169 L CB -0.976 41.082 42.059 -0.002 0.000 0.894 169 L HN 0.483 nan 8.230 nan 0.000 0.432 170 C N -0.286 118.975 119.300 -0.065 0.000 2.398 170 C HA -0.214 4.248 4.460 0.002 0.000 0.276 170 C C 2.652 177.680 174.990 0.064 0.000 1.222 170 C CA 0.986 59.995 59.018 -0.014 0.000 1.746 170 C CB -1.542 26.129 27.740 -0.114 0.000 2.039 170 C HN 0.650 nan 8.230 nan 0.000 0.470 171 H N 0.346 119.431 119.070 0.025 0.000 2.456 171 H HA -0.110 4.447 4.556 0.001 0.000 0.296 171 H C 2.194 177.498 175.328 -0.040 0.000 1.079 171 H CA 1.296 57.349 56.048 0.009 0.000 1.322 171 H CB -0.761 29.009 29.762 0.013 0.000 1.388 171 H HN 0.640 nan 8.280 nan 0.000 0.538 172 Q N -0.122 119.666 119.800 -0.020 0.000 2.226 172 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 172 Q C 0.657 176.466 176.000 -0.318 0.000 0.975 172 Q CA 1.231 56.898 55.803 -0.226 0.000 0.866 172 Q CB 0.018 28.512 28.738 -0.406 0.000 0.915 172 Q HN 0.686 nan 8.270 nan 0.000 0.440 173 H N -0.920 118.189 119.070 0.064 0.000 2.469 173 H HA 0.248 4.806 4.556 0.003 0.000 0.286 173 H C -0.738 174.630 175.328 0.066 0.000 1.106 173 H CA -0.471 55.609 56.048 0.053 0.000 1.055 173 H CB 0.062 29.849 29.762 0.040 0.000 1.618 173 H HN 0.240 nan 8.280 nan 0.000 0.559 174 N N 0.218 119.008 118.700 0.149 0.000 2.727 174 N HA -0.217 4.524 4.740 0.002 0.000 0.249 174 N C -1.050 174.544 175.510 0.140 0.000 1.048 174 N CA 0.520 53.646 53.050 0.126 0.000 0.714 174 N CB -1.213 37.331 38.487 0.095 0.000 0.959 174 N HN 0.366 nan 8.380 nan 0.000 0.544 175 C N 0.773 120.180 119.300 0.179 0.000 2.498 175 C HA 0.603 5.065 4.460 0.002 0.000 0.316 175 C C 0.086 175.200 174.990 0.206 0.000 1.209 175 C CA -0.986 58.128 59.018 0.160 0.000 1.518 175 C CB 0.437 28.259 27.740 0.138 0.000 2.147 175 C HN 0.335 nan 8.230 nan 0.000 0.483 176 L N 4.621 125.946 121.223 0.170 0.000 2.417 176 L HA 0.455 4.796 4.340 0.002 0.000 0.268 176 L C -0.210 176.729 176.870 0.115 0.000 1.158 176 L CA -0.493 54.458 54.840 0.185 0.000 0.819 176 L CB 0.823 42.974 42.059 0.154 0.000 1.112 176 L HN 0.499 nan 8.230 nan 0.000 0.458 177 L N 4.055 125.330 121.223 0.087 0.000 2.298 177 L HA 0.541 4.882 4.340 0.002 0.000 0.284 177 L C -0.533 176.308 176.870 -0.048 0.000 1.013 177 L CA 0.047 54.880 54.840 -0.012 0.000 0.824 177 L CB 1.046 43.058 42.059 -0.079 0.000 1.221 177 L HN 0.326 nan 8.230 nan 0.000 0.418 178 I N 5.537 126.042 120.570 -0.108 0.000 2.412 178 I HA 0.545 4.716 4.170 0.002 0.000 0.296 178 I C -0.812 175.005 176.117 -0.501 0.000 0.987 178 I CA -0.908 60.263 61.300 -0.215 0.000 1.180 178 I CB 1.955 39.910 38.000 -0.076 0.000 1.340 178 I HN 0.250 nan 8.210 nan 0.000 0.455 179 V N 4.433 124.034 119.914 -0.523 0.000 2.577 179 V HA 0.230 4.351 4.120 0.002 0.000 0.303 179 V C -0.515 175.097 176.094 -0.805 0.000 1.042 179 V CA -0.689 61.229 62.300 -0.637 0.000 0.872 179 V CB 2.084 33.651 31.823 -0.427 0.000 0.998 179 V HN 0.667 nan 8.190 nan 0.000 0.423 180 D N 3.510 123.376 120.400 -0.891 0.000 2.325 180 D HA 0.171 4.812 4.640 0.002 0.000 0.251 180 D C 0.800 176.647 176.300 -0.755 0.000 1.196 180 D CA 0.041 53.399 54.000 -1.070 0.000 0.866 180 D CB 1.841 42.277 40.800 -0.607 0.000 1.101 180 D HN 0.736 nan 8.370 nan 0.000 0.476 181 T N 0.496 114.576 114.554 -0.789 0.000 3.266 181 T HA 0.119 4.471 4.350 0.002 0.000 0.278 181 T C 1.685 176.136 174.700 -0.416 0.000 1.010 181 T CA -0.328 61.460 62.100 -0.519 0.000 0.909 181 T CB 0.046 68.610 68.868 -0.507 0.000 1.122 181 T HN 0.128 nan 8.240 nan 0.000 0.536 182 V N 1.488 121.129 119.914 -0.455 0.000 2.282 182 V HA -0.141 3.980 4.120 0.002 0.000 0.249 182 V C 3.012 178.962 176.094 -0.239 0.000 1.057 182 V CA 2.408 64.523 62.300 -0.309 0.000 1.032 182 V CB -1.022 30.604 31.823 -0.329 0.000 0.645 182 V HN 0.766 nan 8.190 nan 0.000 0.447 183 A N -0.408 122.258 122.820 -0.257 0.000 2.147 183 A HA 0.010 4.331 4.320 0.002 0.000 0.211 183 A C 2.321 179.814 177.584 -0.151 0.000 1.160 183 A CA 1.193 53.129 52.037 -0.169 0.000 0.781 183 A CB -0.179 18.741 19.000 -0.134 0.000 0.842 183 A HN 0.640 nan 8.150 nan 0.000 0.475 184 S N -0.969 114.619 115.700 -0.186 0.000 2.475 184 S HA 0.228 4.699 4.470 0.002 0.000 0.224 184 S C 0.530 175.013 174.600 -0.195 0.000 1.042 184 S CA -0.249 57.852 58.200 -0.165 0.000 0.935 184 S CB -0.641 62.465 63.200 -0.156 0.000 0.801 184 S HN 0.295 nan 8.310 nan 0.000 0.509 185 L N 3.028 124.119 121.223 -0.220 0.000 2.499 185 L HA 0.480 4.822 4.340 0.002 0.000 0.273 185 L C 1.308 178.043 176.870 -0.225 0.000 1.195 185 L CA 1.680 56.388 54.840 -0.221 0.000 0.882 185 L CB 0.099 42.046 42.059 -0.187 0.000 1.133 185 L HN 0.574 nan 8.230 nan 0.000 0.483 186 G N 2.761 111.417 108.800 -0.242 0.000 2.225 186 G HA2 -0.267 3.694 3.960 0.002 0.000 0.254 186 G HA3 -0.267 3.694 3.960 0.002 0.000 0.254 186 G C 0.755 175.413 174.900 -0.403 0.000 0.988 186 G CA 0.312 45.244 45.100 -0.280 0.000 0.625 186 G HN 1.261 nan 8.290 nan 0.000 0.527 187 G N -0.639 107.958 108.800 -0.337 0.000 3.228 187 G HA2 0.755 4.716 3.960 0.002 0.000 0.245 187 G HA3 0.755 4.716 3.960 0.002 0.000 0.245 187 G C 0.244 175.086 174.900 -0.096 0.000 1.051 187 G CA 1.586 46.529 45.100 -0.262 0.000 0.809 187 G HN 1.806 nan 8.290 nan 0.000 0.531 188 A N -0.096 122.662 122.820 -0.104 0.000 2.604 188 A HA 0.757 5.079 4.320 0.002 0.000 0.295 188 A C -3.149 174.399 177.584 -0.060 0.000 1.067 188 A CA -1.110 50.904 52.037 -0.038 0.000 0.683 188 A CB 1.048 20.038 19.000 -0.018 0.000 1.281 188 A HN -0.033 nan 8.150 nan 0.000 0.407 189 P HA 0.403 nan 4.420 nan 0.000 0.266 189 P C -0.661 176.576 177.300 -0.104 0.000 1.195 189 P CA 0.294 63.381 63.100 -0.022 0.000 0.768 189 P CB 0.326 32.200 31.700 0.291 0.000 0.838 190 M N 4.132 123.330 119.600 -0.670 0.000 2.284 190 M HA 0.481 4.962 4.480 0.002 0.000 0.281 190 M C -2.306 173.153 176.300 -1.401 0.000 1.083 190 M CA -0.578 54.210 55.300 -0.853 0.000 0.965 190 M CB 0.854 33.151 32.600 -0.505 0.000 1.717 190 M HN 0.065 nan 8.290 nan 0.000 0.479 191 F N 5.579 124.725 119.950 -1.339 0.000 2.646 191 F HA 0.394 4.921 4.527 -0.001 0.000 0.364 191 F C 1.013 176.390 175.800 -0.704 0.000 1.137 191 F CA -0.514 56.909 58.000 -0.962 0.000 1.085 191 F CB 1.506 39.855 39.000 -1.086 0.000 1.331 191 F HN 0.764 nan 8.300 nan 0.000 0.472 192 M N 0.962 120.379 119.600 -0.305 0.000 2.067 192 M HA -0.189 4.292 4.480 0.002 0.000 0.260 192 M C 1.207 177.477 176.300 -0.050 0.000 1.069 192 M CA 2.152 57.348 55.300 -0.173 0.000 1.117 192 M CB 0.076 32.576 32.600 -0.167 0.000 1.334 192 M HN 0.452 nan 8.290 nan 0.000 0.407 193 D N -0.508 119.874 120.400 -0.030 0.000 2.123 193 D HA -0.127 4.514 4.640 0.002 0.000 0.200 193 D C 2.026 178.351 176.300 0.042 0.000 0.976 193 D CA 0.955 54.969 54.000 0.024 0.000 0.831 193 D CB -0.453 40.361 40.800 0.024 0.000 0.974 193 D HN 0.369 nan 8.370 nan 0.000 0.469 194 R N -0.091 120.404 120.500 -0.010 0.000 2.081 194 R HA -0.117 4.224 4.340 0.002 0.000 0.235 194 R C 1.200 177.625 176.300 0.209 0.000 1.131 194 R CA 0.983 57.090 56.100 0.012 0.000 0.960 194 R CB -0.095 30.115 30.300 -0.150 0.000 0.856 194 R HN 0.223 nan 8.270 nan 0.000 0.436 195 W N 1.055 122.372 121.300 0.029 0.000 3.180 195 W HA 0.153 4.817 4.660 0.007 0.000 0.254 195 W C -0.127 176.379 176.519 -0.022 0.000 1.318 195 W CA -0.113 57.228 57.345 -0.007 0.000 1.608 195 W CB -0.462 28.989 29.460 -0.015 0.000 1.124 195 W HN 0.226 nan 8.180 nan 0.000 0.694 196 E N -0.418 119.906 120.200 0.207 0.000 2.416 196 E HA -0.236 4.115 4.350 0.002 0.000 0.249 196 E C -0.204 176.493 176.600 0.161 0.000 1.124 196 E CA 0.189 56.707 56.400 0.196 0.000 0.732 196 E CB -1.810 28.003 29.700 0.189 0.000 1.286 196 E HN 0.202 nan 8.360 nan 0.000 0.394 197 I N 0.755 121.391 120.570 0.111 0.000 2.365 197 I HA 0.065 4.236 4.170 0.002 0.000 0.291 197 I C 1.385 177.535 176.117 0.055 0.000 1.004 197 I CA -0.211 61.110 61.300 0.035 0.000 1.311 197 I CB 0.886 38.861 38.000 -0.043 0.000 1.401 197 I HN 0.040 nan 8.210 nan 0.000 0.491 198 D N 4.971 125.412 120.400 0.068 0.000 2.327 198 D HA 0.188 4.829 4.640 0.002 0.000 0.205 198 D C 0.358 176.674 176.300 0.027 0.000 0.989 198 D CA 0.553 54.613 54.000 0.100 0.000 0.873 198 D CB 0.791 41.694 40.800 0.172 0.000 0.955 198 D HN 0.557 nan 8.370 nan 0.000 0.515 199 A N 0.525 123.288 122.820 -0.095 0.000 2.520 199 A HA 0.702 5.023 4.320 0.002 0.000 0.298 199 A C -1.189 176.194 177.584 -0.335 0.000 1.051 199 A CA -0.528 51.335 52.037 -0.290 0.000 0.690 199 A CB 2.271 21.131 19.000 -0.233 0.000 1.281 199 A HN 0.060 nan 8.150 nan 0.000 0.402 200 M N 1.885 121.231 119.600 -0.423 0.000 2.471 200 M HA 0.671 5.152 4.480 0.002 0.000 0.284 200 M C -2.128 173.965 176.300 -0.346 0.000 1.203 200 M CA -0.530 54.478 55.300 -0.486 0.000 0.915 200 M CB 2.182 34.363 32.600 -0.698 0.000 1.734 200 M HN 1.078 nan 8.290 nan 0.000 0.485 201 Y N -0.433 119.606 120.300 -0.436 0.000 2.615 201 Y HA 0.941 5.492 4.550 0.002 0.000 0.341 201 Y C -1.270 174.497 175.900 -0.221 0.000 1.089 201 Y CA -0.762 57.199 58.100 -0.231 0.000 1.049 201 Y CB 1.435 39.759 38.460 -0.227 0.000 1.296 201 Y HN 0.615 nan 8.280 nan 0.000 0.470 202 T N 0.039 114.627 114.554 0.057 0.000 2.742 202 T HA 0.777 5.128 4.350 0.002 0.000 0.282 202 T C -0.367 174.358 174.700 0.042 0.000 1.025 202 T CA -0.477 61.596 62.100 -0.044 0.000 1.020 202 T CB 1.567 70.456 68.868 0.035 0.000 1.317 202 T HN 1.112 nan 8.240 nan 0.000 0.538 203 G N 0.117 108.908 108.800 -0.014 0.000 2.454 203 G HA2 0.488 4.450 3.960 0.002 0.000 0.329 203 G HA3 0.488 4.450 3.960 0.002 0.000 0.329 203 G C 0.811 175.718 174.900 0.012 0.000 1.177 203 G CA -0.297 44.806 45.100 0.005 0.000 0.951 203 G HN 0.705 nan 8.290 nan 0.000 0.485 204 S N -0.445 115.274 115.700 0.031 0.000 2.470 204 S HA -0.008 4.463 4.470 0.002 0.000 0.225 204 S C 1.134 175.754 174.600 0.033 0.000 1.006 204 S CA 0.576 58.797 58.200 0.035 0.000 0.934 204 S CB -0.167 63.065 63.200 0.054 0.000 0.778 204 S HN 0.790 nan 8.310 nan 0.000 0.517 208 L N 1.964 123.187 121.223 -0.000 0.000 2.131 208 L HA 0.199 4.540 4.340 0.002 0.000 0.210 208 L C 2.058 178.950 176.870 0.037 0.000 1.092 208 L CA 2.677 57.529 54.840 0.019 0.000 0.759 208 L CB -1.458 40.609 42.059 0.014 0.000 0.903 208 L HN 0.789 nan 8.230 nan 0.000 0.435 209 G N -1.409 107.414 108.800 0.038 0.000 2.168 209 G HA2 -0.264 3.698 3.960 0.002 0.000 0.257 209 G HA3 -0.264 3.698 3.960 0.002 0.000 0.257 209 G C 0.662 175.590 174.900 0.046 0.000 0.997 209 G CA 0.587 45.713 45.100 0.044 0.000 0.708 209 G HN 0.755 nan 8.290 nan 0.000 0.520 210 A N 0.474 123.322 122.820 0.046 0.000 2.310 210 A HA 0.745 5.067 4.320 0.002 0.000 0.260 210 A C -0.972 176.646 177.584 0.057 0.000 1.112 210 A CA -0.500 51.569 52.037 0.054 0.000 0.804 210 A CB 0.321 19.355 19.000 0.056 0.000 1.081 210 A HN 0.310 nan 8.150 nan 0.000 0.499 211 P HA 0.213 nan 4.420 nan 0.000 0.269 211 P C -2.648 174.693 177.300 0.069 0.000 1.215 211 P CA -0.949 62.190 63.100 0.064 0.000 0.780 211 P CB -0.492 31.248 31.700 0.067 0.000 0.898 212 P HA 0.146 nan 4.420 nan 0.000 0.271 212 P C 0.933 178.288 177.300 0.092 0.000 1.233 212 P CA 0.784 63.932 63.100 0.081 0.000 0.789 212 P CB 0.024 31.775 31.700 0.086 0.000 0.951 213 G N -0.632 108.232 108.800 0.106 0.000 2.192 213 G HA2 -0.116 3.846 3.960 0.002 0.000 0.193 213 G HA3 -0.116 3.846 3.960 0.002 0.000 0.193 213 G C -0.330 174.657 174.900 0.146 0.000 0.999 213 G CA -0.141 45.036 45.100 0.128 0.000 0.659 213 G HN 0.456 nan 8.290 nan 0.000 0.503 214 I N 0.500 121.146 120.570 0.126 0.000 2.569 214 I HA 0.716 4.887 4.170 0.002 0.000 0.290 214 I C -0.225 175.946 176.117 0.090 0.000 1.088 214 I CA -0.678 60.705 61.300 0.138 0.000 1.047 214 I CB 2.398 40.485 38.000 0.144 0.000 1.237 214 I HN 0.188 nan 8.210 nan 0.000 0.421 215 T N 3.455 118.047 114.554 0.063 0.000 2.890 215 T HA 0.624 4.975 4.350 0.002 0.000 0.295 215 T C -2.896 171.772 174.700 -0.053 0.000 0.993 215 T CA -2.187 59.926 62.100 0.021 0.000 0.979 215 T CB 1.647 70.534 68.868 0.031 0.000 0.967 215 T HN 0.277 nan 8.240 nan 0.000 0.441 216 P HA 0.315 nan 4.420 nan 0.000 0.265 216 P C -0.675 176.567 177.300 -0.097 0.000 1.193 216 P CA -0.241 62.741 63.100 -0.197 0.000 0.765 216 P CB 0.673 32.225 31.700 -0.246 0.000 0.823 217 V N 0.047 119.771 119.914 -0.317 0.000 3.114 217 V HA 0.851 4.973 4.120 0.002 0.000 0.308 217 V C -0.520 175.326 176.094 -0.414 0.000 1.168 217 V CA -0.826 61.296 62.300 -0.296 0.000 1.015 217 V CB 2.115 33.588 31.823 -0.582 0.000 1.050 217 V HN 0.486 nan 8.190 nan 0.000 0.433 218 S N 0.823 116.330 115.700 -0.321 0.000 2.541 218 S HA 0.884 5.355 4.470 0.002 0.000 0.271 218 S C -1.898 172.443 174.600 -0.432 0.000 1.133 218 S CA -0.344 57.708 58.200 -0.246 0.000 0.876 218 S CB 1.409 64.670 63.200 0.100 0.000 1.105 218 S HN 0.608 nan 8.310 nan 0.000 0.470 219 F N 2.426 122.357 119.950 -0.032 0.000 2.547 219 F HA 0.476 5.003 4.527 0.000 0.000 0.316 219 F C 0.803 176.645 175.800 0.069 0.000 1.121 219 F CA -0.593 57.423 58.000 0.026 0.000 0.911 219 F CB 2.212 41.245 39.000 0.055 0.000 1.179 219 F HN 0.619 nan 8.300 nan 0.000 0.443 220 S N 0.573 116.413 115.700 0.234 0.000 2.634 220 S HA 0.088 4.560 4.470 0.002 0.000 0.261 220 S C 1.157 175.880 174.600 0.205 0.000 1.271 220 S CA -0.072 58.243 58.200 0.192 0.000 0.985 220 S CB 0.627 63.917 63.200 0.148 0.000 0.968 220 S HN 0.839 nan 8.310 nan 0.000 0.568 221 H N 0.863 119.995 119.070 0.103 0.000 2.352 221 H HA -0.039 4.522 4.556 0.007 0.000 0.299 221 H C 2.248 177.612 175.328 0.060 0.000 1.097 221 H CA 2.226 58.323 56.048 0.081 0.000 1.311 221 H CB -0.080 29.714 29.762 0.053 0.000 1.377 221 H HN 0.633 nan 8.280 nan 0.000 0.504 222 R N -0.227 120.296 120.500 0.039 0.000 2.083 222 R HA -0.124 4.217 4.340 0.002 0.000 0.237 222 R C 2.592 178.890 176.300 -0.003 0.000 1.137 222 R CA 1.104 57.188 56.100 -0.028 0.000 0.951 222 R CB -0.437 29.836 30.300 -0.045 0.000 0.851 222 R HN 0.432 nan 8.270 nan 0.000 0.434 223 A N 0.610 123.479 122.820 0.083 0.000 1.908 223 A HA -0.149 4.173 4.320 0.002 0.000 0.218 223 A C 2.360 179.989 177.584 0.075 0.000 1.181 223 A CA 1.637 53.764 52.037 0.150 0.000 0.627 223 A CB -0.628 18.571 19.000 0.331 0.000 0.818 223 A HN 0.142 nan 8.150 nan 0.000 0.445 224 V N 0.207 120.129 119.914 0.013 0.000 2.343 224 V HA -0.216 3.905 4.120 0.002 0.000 0.247 224 V C 2.592 178.627 176.094 -0.099 0.000 1.051 224 V CA 2.132 64.383 62.300 -0.080 0.000 1.036 224 V CB -0.734 31.034 31.823 -0.091 0.000 0.654 224 V HN 0.508 nan 8.190 nan 0.000 0.451 225 E N 0.169 120.254 120.200 -0.192 0.000 2.085 225 E HA -0.246 4.106 4.350 0.002 0.000 0.194 225 E C 2.290 178.858 176.600 -0.054 0.000 0.994 225 E CA 1.368 57.674 56.400 -0.156 0.000 0.801 225 E CB -0.421 29.154 29.700 -0.208 0.000 0.743 225 E HN 0.459 nan 8.360 nan 0.000 0.453 226 R N 0.476 120.966 120.500 -0.016 0.000 2.096 226 R HA -0.208 4.133 4.340 0.002 0.000 0.240 226 R C 2.293 178.595 176.300 0.004 0.000 1.139 226 R CA 1.638 57.743 56.100 0.009 0.000 0.952 226 R CB -1.198 29.130 30.300 0.047 0.000 0.854 226 R HN 0.278 nan 8.270 nan 0.000 0.436 227 Y N 1.142 121.384 120.300 -0.096 0.000 2.128 227 Y HA -0.211 4.341 4.550 0.003 0.000 0.284 227 Y C 1.650 177.481 175.900 -0.116 0.000 1.154 227 Y CA 2.300 60.328 58.100 -0.121 0.000 1.149 227 Y CB -0.151 38.196 38.460 -0.188 0.000 0.976 227 Y HN 0.080 nan 8.280 nan 0.000 0.505 228 K N 0.158 120.592 120.400 0.057 0.000 2.211 228 K HA -0.172 4.149 4.320 0.002 0.000 0.204 228 K C 1.732 178.271 176.600 -0.103 0.000 1.047 228 K CA 1.671 57.941 56.287 -0.029 0.000 0.935 228 K CB -0.204 32.289 32.500 -0.013 0.000 0.728 228 K HN 0.513 nan 8.250 nan 0.000 0.452 229 R N 0.862 121.305 120.500 -0.095 0.000 2.334 229 R HA 0.139 4.480 4.340 0.002 0.000 0.220 229 R C -0.052 176.185 176.300 -0.105 0.000 0.917 229 R CA -0.228 55.823 56.100 -0.082 0.000 1.073 229 R CB -0.015 30.256 30.300 -0.048 0.000 1.056 229 R HN -0.061 nan 8.270 nan 0.000 0.506 230 R N 1.946 122.340 120.500 -0.177 0.000 2.640 230 R HA -0.029 4.313 4.340 0.002 0.000 0.270 230 R C 0.042 176.259 176.300 -0.138 0.000 1.024 230 R CA 0.568 56.559 56.100 -0.182 0.000 1.085 230 R CB 0.286 30.397 30.300 -0.314 0.000 0.963 230 R HN 0.442 nan 8.270 nan 0.000 0.426 231 N N -1.178 117.466 118.700 -0.094 0.000 2.203 231 N HA -0.016 4.725 4.740 0.002 0.000 0.207 231 N C -0.785 174.690 175.510 -0.059 0.000 1.130 231 N CA -0.356 52.653 53.050 -0.067 0.000 0.861 231 N CB 0.921 39.383 38.487 -0.042 0.000 1.005 231 N HN 0.539 nan 8.380 nan 0.000 0.507 232 T N -2.990 111.520 114.554 -0.074 0.000 2.900 232 T HA 0.402 4.753 4.350 0.002 0.000 0.295 232 T C -0.489 174.166 174.700 -0.076 0.000 1.044 232 T CA -1.037 61.031 62.100 -0.053 0.000 0.995 232 T CB 2.217 71.069 68.868 -0.026 0.000 1.072 232 T HN -0.141 nan 8.240 nan 0.000 0.473 233 K N 1.510 121.885 120.400 -0.042 0.000 2.355 233 K HA 0.308 4.629 4.320 0.002 0.000 0.270 233 K C 0.787 177.383 176.600 -0.008 0.000 1.003 233 K CA -0.447 55.822 56.287 -0.030 0.000 0.957 233 K CB 1.210 33.721 32.500 0.018 0.000 0.939 233 K HN 0.695 nan 8.250 nan 0.000 0.482 234 V N 0.917 120.836 119.914 0.009 0.000 2.843 234 V HA 0.005 4.126 4.120 0.002 0.000 0.305 234 V C 0.982 177.136 176.094 0.100 0.000 1.065 234 V CA 0.143 62.474 62.300 0.051 0.000 1.116 234 V CB 0.694 32.576 31.823 0.098 0.000 0.968 234 V HN 0.717 nan 8.190 nan 0.000 0.487 235 K N 2.945 123.417 120.400 0.121 0.000 2.283 235 K HA 0.109 4.430 4.320 0.002 0.000 0.202 235 K C 0.506 177.208 176.600 0.170 0.000 1.048 235 K CA 1.334 57.717 56.287 0.161 0.000 0.948 235 K CB 0.265 32.911 32.500 0.244 0.000 0.742 235 K HN 0.752 nan 8.250 nan 0.000 0.458 236 V N 0.083 120.109 119.914 0.187 0.000 2.380 236 V HA 0.112 4.233 4.120 0.002 0.000 0.286 236 V C 0.485 176.667 176.094 0.148 0.000 1.015 236 V CA -0.895 61.473 62.300 0.113 0.000 0.834 236 V CB 0.853 32.640 31.823 -0.061 0.000 1.009 236 V HN 0.324 nan 8.190 nan 0.000 0.428 237 Y N 6.075 126.399 120.300 0.041 0.000 2.181 237 Y HA -0.303 4.249 4.550 0.003 0.000 0.284 237 Y C 1.773 177.780 175.900 0.178 0.000 1.179 237 Y CA 2.917 61.073 58.100 0.094 0.000 1.179 237 Y CB -0.206 38.271 38.460 0.027 0.000 0.973 237 Y HN 0.798 nan 8.280 nan 0.000 0.519 238 Y N -0.963 119.319 120.300 -0.030 0.000 2.293 238 Y HA -0.200 4.352 4.550 0.003 0.000 0.291 238 Y C 1.124 177.024 175.900 0.000 0.000 1.137 238 Y CA 1.678 59.685 58.100 -0.155 0.000 1.202 238 Y CB -0.525 37.670 38.460 -0.441 0.000 0.990 238 Y HN 0.262 nan 8.280 nan 0.000 0.537 239 W N -0.333 121.049 121.300 0.137 0.000 3.220 239 W HA 0.115 4.777 4.660 0.002 0.000 0.328 239 W C 0.382 176.900 176.519 -0.001 0.000 1.205 239 W CA -0.544 56.838 57.345 0.062 0.000 1.773 239 W CB 0.190 29.725 29.460 0.124 0.000 1.086 239 W HN -0.214 nan 8.180 nan 0.000 0.622 240 D N 2.311 122.787 120.400 0.126 0.000 2.389 240 D HA -0.070 4.571 4.640 0.002 0.000 0.263 240 D C 1.342 177.580 176.300 -0.103 0.000 1.255 240 D CA 0.522 54.558 54.000 0.060 0.000 0.914 240 D CB 0.796 41.617 40.800 0.035 0.000 1.116 240 D HN 0.081 nan 8.370 nan 0.000 0.502 241 M N 3.344 122.857 119.600 -0.145 0.000 2.106 241 M HA -0.253 4.228 4.480 0.002 0.000 0.259 241 M C 1.788 177.867 176.300 -0.367 0.000 1.068 241 M CA 1.572 56.693 55.300 -0.299 0.000 1.100 241 M CB -0.017 32.176 32.600 -0.679 0.000 1.351 241 M HN 0.365 nan 8.290 nan 0.000 0.404 242 S N 0.114 115.511 115.700 -0.505 0.000 2.387 242 S HA -0.039 4.433 4.470 0.002 0.000 0.226 242 S C 1.725 176.246 174.600 -0.132 0.000 1.026 242 S CA 0.794 58.780 58.200 -0.357 0.000 0.972 242 S CB -0.242 62.709 63.200 -0.414 0.000 0.814 242 S HN 0.586 nan 8.310 nan 0.000 0.477 243 L N 0.901 122.003 121.223 -0.202 0.000 2.095 243 L HA 0.085 4.426 4.340 0.002 0.000 0.204 243 L C 2.601 179.205 176.870 -0.443 0.000 1.080 243 L CA 1.014 55.712 54.840 -0.237 0.000 0.759 243 L CB -0.604 41.317 42.059 -0.229 0.000 0.914 243 L HN 0.325 nan 8.230 nan 0.000 0.439 244 V N 0.173 119.693 119.914 -0.657 0.000 2.548 244 V HA -0.062 4.059 4.120 0.002 0.000 0.249 244 V C 2.272 177.976 176.094 -0.650 0.000 1.055 244 V CA 1.904 63.819 62.300 -0.642 0.000 1.065 244 V CB -0.414 31.061 31.823 -0.581 0.000 0.681 244 V HN 0.427 nan 8.190 nan 0.000 0.462 245 G N -0.419 107.881 108.800 -0.833 0.000 2.440 245 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 245 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 245 G C 1.283 176.007 174.900 -0.294 0.000 1.154 245 G CA 1.043 45.731 45.100 -0.688 0.000 0.767 245 G HN 0.558 nan 8.290 nan 0.000 0.552 246 D N -0.704 119.664 120.400 -0.054 0.000 2.117 246 D HA -0.105 4.536 4.640 0.002 0.000 0.198 246 D C 1.984 178.330 176.300 0.077 0.000 0.982 246 D CA 0.641 54.669 54.000 0.048 0.000 0.828 246 D CB -0.364 40.495 40.800 0.098 0.000 0.967 246 D HN 0.300 nan 8.370 nan 0.000 0.464 247 Y N -0.000 120.260 120.300 -0.066 0.000 2.165 247 Y HA -0.201 4.351 4.550 0.003 0.000 0.286 247 Y C 1.377 177.213 175.900 -0.107 0.000 1.155 247 Y CA 1.058 59.128 58.100 -0.050 0.000 1.164 247 Y CB -0.691 37.761 38.460 -0.013 0.000 0.978 247 Y HN -0.005 nan 8.280 nan 0.000 0.513 248 W N 0.508 121.612 121.300 -0.326 0.000 3.292 248 W HA 0.330 4.990 4.660 0.000 0.000 0.263 248 W C 1.648 178.022 176.519 -0.241 0.000 1.318 248 W CA 1.092 58.230 57.345 -0.344 0.000 1.663 248 W CB -0.392 28.895 29.460 -0.287 0.000 1.114 248 W HN 0.309 nan 8.180 nan 0.000 0.706 249 G N -0.751 108.012 108.800 -0.061 0.000 2.176 249 G HA2 -0.336 3.625 3.960 0.002 0.000 0.252 249 G HA3 -0.336 3.625 3.960 0.002 0.000 0.252 249 G C 0.696 175.528 174.900 -0.114 0.000 1.024 249 G CA 0.222 45.282 45.100 -0.066 0.000 0.755 249 G HN 0.333 nan 8.290 nan 0.000 0.507 250 C N -1.252 117.883 119.300 -0.276 0.000 2.504 250 C HA 0.361 4.822 4.460 0.002 0.000 0.279 250 C C 1.663 176.335 174.990 -0.529 0.000 1.358 250 C CA 1.021 59.720 59.018 -0.531 0.000 1.747 250 C CB -0.688 26.421 27.740 -1.051 0.000 2.037 250 C HN 0.498 nan 8.230 nan 0.000 0.503 251 F N 0.331 120.294 119.950 0.023 0.000 2.698 251 F HA 0.394 4.921 4.527 0.000 0.000 0.304 251 F C 1.718 177.530 175.800 0.020 0.000 1.108 251 F CA 0.241 58.250 58.000 0.016 0.000 1.263 251 F CB -0.722 38.270 39.000 -0.013 0.000 1.013 251 F HN 0.262 nan 8.300 nan 0.000 0.532 252 G N 0.710 109.588 108.800 0.129 0.000 2.184 252 G HA2 -0.307 3.654 3.960 0.002 0.000 0.264 252 G HA3 -0.307 3.654 3.960 0.002 0.000 0.264 252 G C 0.738 175.691 174.900 0.087 0.000 0.975 252 G CA -0.104 45.052 45.100 0.094 0.000 0.642 252 G HN 0.359 nan 8.290 nan 0.000 0.536 253 R N 0.573 121.138 120.500 0.108 0.000 2.546 253 R HA 0.512 4.853 4.340 0.002 0.000 0.266 253 R C -2.120 174.222 176.300 0.070 0.000 1.086 253 R CA -1.582 54.572 56.100 0.090 0.000 1.160 253 R CB 0.169 30.534 30.300 0.109 0.000 1.138 253 R HN 0.083 nan 8.270 nan 0.000 0.567 254 P HA 0.029 nan 4.420 nan 0.000 0.269 254 P C -0.761 176.582 177.300 0.072 0.000 1.209 254 P CA 0.068 63.203 63.100 0.058 0.000 0.776 254 P CB 0.524 32.258 31.700 0.057 0.000 0.876 255 R N 2.631 123.173 120.500 0.070 0.000 2.442 255 R HA 0.350 4.691 4.340 0.002 0.000 0.291 255 R C 0.552 176.926 176.300 0.122 0.000 1.069 255 R CA -0.065 56.097 56.100 0.103 0.000 1.022 255 R CB -0.118 30.238 30.300 0.092 0.000 0.976 255 R HN 0.575 nan 8.270 nan 0.000 0.443 256 I N -1.336 119.324 120.570 0.150 0.000 3.457 256 I HA 0.385 4.556 4.170 0.002 0.000 0.307 256 I C -0.657 175.546 176.117 0.144 0.000 1.138 256 I CA -1.470 59.917 61.300 0.145 0.000 0.974 256 I CB 0.992 39.069 38.000 0.128 0.000 1.324 256 I HN 0.278 nan 8.210 nan 0.000 0.485 257 Y N 2.330 122.633 120.300 0.004 0.000 2.496 257 Y HA 0.186 4.737 4.550 0.002 0.000 0.334 257 Y C 0.732 176.622 175.900 -0.017 0.000 1.080 257 Y CA 0.297 58.363 58.100 -0.056 0.000 1.355 257 Y CB 0.058 38.530 38.460 0.019 0.000 1.193 257 Y HN 0.615 nan 8.280 nan 0.000 0.523 258 H N 5.268 123.946 119.070 -0.653 0.000 2.258 258 H HA 0.121 4.679 4.556 0.003 0.000 0.250 258 H C -0.578 174.427 175.328 -0.538 0.000 0.908 258 H CA 0.956 56.717 56.048 -0.480 0.000 1.096 258 H CB 0.658 30.254 29.762 -0.276 0.000 1.422 258 H HN 0.775 nan 8.280 nan 0.000 0.469 259 H N -0.659 118.000 119.070 -0.684 0.000 3.042 259 H HA 0.204 4.760 4.556 0.002 0.000 0.346 259 H C -1.245 173.987 175.328 -0.160 0.000 1.294 259 H CA -0.527 55.288 56.048 -0.387 0.000 1.141 259 H CB 0.666 30.362 29.762 -0.111 0.000 1.872 259 H HN -0.034 nan 8.280 nan 0.000 0.541 260 T N 3.832 118.286 114.554 -0.166 0.000 2.750 260 T HA 0.265 4.616 4.350 0.002 0.000 0.286 260 T C 1.020 175.697 174.700 -0.038 0.000 0.911 260 T CA -0.365 61.569 62.100 -0.277 0.000 1.130 260 T CB -1.152 67.554 68.868 -0.270 0.000 0.873 260 T HN 0.358 nan 8.240 nan 0.000 0.536 261 I N 1.094 121.646 120.570 -0.029 0.000 2.938 261 I HA 0.224 4.395 4.170 0.002 0.000 0.285 261 I C 0.941 177.134 176.117 0.126 0.000 1.182 261 I CA -0.246 61.151 61.300 0.162 0.000 1.388 261 I CB 0.232 38.337 38.000 0.175 0.000 1.390 261 I HN 0.348 nan 8.210 nan 0.000 0.600 262 S N 2.611 118.395 115.700 0.140 0.000 2.416 262 S HA 0.174 4.645 4.470 0.002 0.000 0.302 262 S C 1.217 175.756 174.600 -0.101 0.000 1.120 262 S CA -0.356 57.869 58.200 0.041 0.000 1.067 262 S CB -0.144 63.101 63.200 0.076 0.000 1.057 262 S HN 0.709 nan 8.310 nan 0.000 0.518 263 S N 4.121 119.701 115.700 -0.200 0.000 2.368 263 S HA -0.154 4.317 4.470 0.002 0.000 0.226 263 S C 2.030 176.001 174.600 -1.047 0.000 1.044 263 S CA 2.268 60.131 58.200 -0.562 0.000 1.062 263 S CB -0.707 62.247 63.200 -0.409 0.000 0.931 263 S HN 0.870 nan 8.310 nan 0.000 0.440 264 T N 2.907 117.131 114.554 -0.551 0.000 2.665 264 T HA -0.046 4.305 4.350 0.002 0.000 0.268 264 T C 1.750 176.343 174.700 -0.179 0.000 1.035 264 T CA 1.232 63.147 62.100 -0.309 0.000 1.151 264 T CB -0.499 68.332 68.868 -0.062 0.000 0.862 264 T HN 0.280 nan 8.240 nan 0.000 0.438 265 L N 0.244 121.404 121.223 -0.105 0.000 2.156 265 L HA 0.042 4.383 4.340 0.002 0.000 0.208 265 L C 2.488 179.363 176.870 0.009 0.000 1.095 265 L CA 0.752 55.591 54.840 -0.001 0.000 0.770 265 L CB -0.658 41.436 42.059 0.058 0.000 0.914 265 L HN 0.252 nan 8.230 nan 0.000 0.439 266 L N -1.253 119.930 121.223 -0.066 0.000 2.042 266 L HA -0.263 4.078 4.340 0.002 0.000 0.210 266 L C 2.763 179.699 176.870 0.109 0.000 1.076 266 L CA 1.435 56.280 54.840 0.007 0.000 0.749 266 L CB -0.726 41.304 42.059 -0.048 0.000 0.893 266 L HN 0.199 nan 8.230 nan 0.000 0.432 267 Y N 0.165 120.497 120.300 0.052 0.000 2.145 267 Y HA -0.111 4.440 4.550 0.001 0.000 0.286 267 Y C 2.642 178.566 175.900 0.041 0.000 1.145 267 Y CA 0.789 58.911 58.100 0.038 0.000 1.148 267 Y CB -1.638 36.842 38.460 0.033 0.000 0.981 267 Y HN 0.080 nan 8.280 nan 0.000 0.507 268 G N -0.150 108.767 108.800 0.195 0.000 2.418 268 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 268 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 268 G C 1.750 176.710 174.900 0.100 0.000 1.158 268 G CA 1.017 46.192 45.100 0.126 0.000 0.771 268 G HN 0.357 nan 8.290 nan 0.000 0.545 269 L N 0.496 121.779 121.223 0.099 0.000 2.072 269 L HA 0.151 4.492 4.340 0.002 0.000 0.205 269 L C 2.679 179.598 176.870 0.082 0.000 1.079 269 L CA 1.676 56.566 54.840 0.084 0.000 0.752 269 L CB -0.492 41.621 42.059 0.091 0.000 0.906 269 L HN 0.107 nan 8.230 nan 0.000 0.436 270 R N 0.003 120.566 120.500 0.104 0.000 2.096 270 R HA -0.193 4.148 4.340 0.002 0.000 0.240 270 R C 2.013 178.352 176.300 0.065 0.000 1.139 270 R CA 2.010 58.164 56.100 0.090 0.000 0.952 270 R CB -0.443 29.924 30.300 0.112 0.000 0.854 270 R HN 0.487 nan 8.270 nan 0.000 0.436 271 E N 0.018 120.261 120.200 0.072 0.000 2.106 271 E HA -0.092 4.259 4.350 0.002 0.000 0.192 271 E C 1.912 178.538 176.600 0.043 0.000 0.984 271 E CA 1.127 57.557 56.400 0.050 0.000 0.806 271 E CB -0.260 29.472 29.700 0.053 0.000 0.750 271 E HN 0.429 nan 8.360 nan 0.000 0.458 272 A N 1.372 124.222 122.820 0.050 0.000 1.902 272 A HA -0.135 4.186 4.320 0.002 0.000 0.217 272 A C 2.321 179.926 177.584 0.036 0.000 1.181 272 A CA 1.021 53.084 52.037 0.042 0.000 0.623 272 A CB -0.644 18.383 19.000 0.045 0.000 0.818 272 A HN 0.154 nan 8.150 nan 0.000 0.443 273 I N -0.297 120.294 120.570 0.034 0.000 2.226 273 I HA -0.286 3.885 4.170 0.002 0.000 0.245 273 I C 2.981 179.113 176.117 0.025 0.000 1.100 273 I CA 0.965 62.282 61.300 0.028 0.000 1.374 273 I CB -0.342 37.669 38.000 0.019 0.000 1.057 273 I HN 0.379 nan 8.210 nan 0.000 0.413 274 A N 0.885 123.716 122.820 0.018 0.000 1.865 274 A HA -0.254 4.067 4.320 0.002 0.000 0.217 274 A C 2.364 179.948 177.584 -0.000 0.000 1.191 274 A CA 1.774 53.811 52.037 0.000 0.000 0.623 274 A CB -0.651 18.350 19.000 0.001 0.000 0.826 274 A HN 0.325 nan 8.150 nan 0.000 0.444 275 M N -0.481 119.126 119.600 0.013 0.000 2.082 275 M HA -0.239 4.242 4.480 0.002 0.000 0.258 275 M C 2.513 178.829 176.300 0.026 0.000 1.069 275 M CA 1.768 57.078 55.300 0.016 0.000 1.102 275 M CB -0.530 32.084 32.600 0.023 0.000 1.336 275 M HN 0.502 nan 8.290 nan 0.000 0.404 276 A N -0.600 122.243 122.820 0.039 0.000 1.930 276 A HA -0.152 4.169 4.320 0.002 0.000 0.217 276 A C 2.283 179.918 177.584 0.086 0.000 1.175 276 A CA 1.542 53.616 52.037 0.061 0.000 0.627 276 A CB -1.166 17.869 19.000 0.058 0.000 0.815 276 A HN 0.619 nan 8.150 nan 0.000 0.443 277 C N -0.935 118.399 119.300 0.057 0.000 2.429 277 C HA -0.077 4.385 4.460 0.002 0.000 0.277 277 C C 2.593 177.521 174.990 -0.104 0.000 1.262 277 C CA 1.123 60.117 59.018 -0.040 0.000 1.733 277 C CB -1.244 26.417 27.740 -0.132 0.000 2.010 277 C HN 0.714 nan 8.230 nan 0.000 0.483 278 E N 0.528 120.694 120.200 -0.056 0.000 2.070 278 E HA -0.282 4.070 4.350 0.002 0.000 0.197 278 E C 2.170 178.759 176.600 -0.018 0.000 1.004 278 E CA 1.647 58.021 56.400 -0.044 0.000 0.805 278 E CB -0.179 29.508 29.700 -0.022 0.000 0.744 278 E HN 0.693 nan 8.360 nan 0.000 0.451 279 E N -0.390 119.818 120.200 0.013 0.000 2.106 279 E HA -0.060 4.292 4.350 0.002 0.000 0.192 279 E C 0.390 177.021 176.600 0.052 0.000 0.984 279 E CA 0.718 57.137 56.400 0.032 0.000 0.806 279 E CB 0.106 29.834 29.700 0.046 0.000 0.750 279 E HN 0.273 nan 8.360 nan 0.000 0.458 280 G N -0.320 108.533 108.800 0.089 0.000 2.777 280 G HA2 -0.231 3.730 3.960 0.002 0.000 0.686 280 G HA3 -0.231 3.730 3.960 0.002 0.000 0.686 280 G C 0.276 175.279 174.900 0.172 0.000 1.177 280 G CA -0.147 45.054 45.100 0.170 0.000 0.775 280 G HN 0.201 nan 8.290 nan 0.000 0.613 281 L N 1.930 123.280 121.223 0.211 0.000 2.012 281 L HA -0.091 4.251 4.340 0.002 0.000 0.210 281 L C 0.468 177.349 176.870 0.018 0.000 1.073 281 L CA 2.337 57.183 54.840 0.009 0.000 0.748 281 L CB -1.115 40.823 42.059 -0.202 0.000 0.891 281 L HN 0.508 nan 8.230 nan 0.000 0.431 282 P HA -0.210 nan 4.420 nan 0.000 0.214 282 P C 1.448 178.778 177.300 0.049 0.000 1.163 282 P CA 1.969 65.100 63.100 0.053 0.000 0.889 282 P CB -0.016 31.724 31.700 0.066 0.000 0.790 283 A N -1.145 121.707 122.820 0.054 0.000 1.929 283 A HA -0.139 4.182 4.320 0.002 0.000 0.216 283 A C 2.135 179.758 177.584 0.064 0.000 1.176 283 A CA 1.180 53.246 52.037 0.049 0.000 0.628 283 A CB -1.611 17.414 19.000 0.042 0.000 0.816 283 A HN 0.120 nan 8.150 nan 0.000 0.444 284 L N 0.264 121.532 121.223 0.076 0.000 2.012 284 L HA -0.158 4.184 4.340 0.002 0.000 0.210 284 L C 2.322 179.295 176.870 0.171 0.000 1.073 284 L CA 2.404 57.317 54.840 0.121 0.000 0.748 284 L CB -0.528 41.575 42.059 0.074 0.000 0.891 284 L HN 0.575 nan 8.230 nan 0.000 0.431 285 I N -1.506 119.103 120.570 0.066 0.000 2.500 285 I HA 0.003 4.174 4.170 0.002 0.000 0.252 285 I C 2.261 178.431 176.117 0.089 0.000 1.142 285 I CA 1.546 62.874 61.300 0.047 0.000 1.451 285 I CB -0.701 37.279 38.000 -0.033 0.000 1.093 285 I HN 0.117 nan 8.210 nan 0.000 0.430 286 A N 1.189 124.049 122.820 0.068 0.000 1.930 286 A HA -0.177 4.145 4.320 0.002 0.000 0.217 286 A C 2.586 180.194 177.584 0.040 0.000 1.175 286 A CA 1.704 53.771 52.037 0.050 0.000 0.627 286 A CB -0.790 18.233 19.000 0.038 0.000 0.815 286 A HN 0.559 nan 8.150 nan 0.000 0.443 287 R N -1.241 119.286 120.500 0.046 0.000 2.091 287 R HA -0.210 4.131 4.340 0.002 0.000 0.238 287 R C 2.017 178.268 176.300 -0.082 0.000 1.136 287 R CA 2.077 58.163 56.100 -0.022 0.000 0.959 287 R CB -0.394 29.881 30.300 -0.042 0.000 0.856 287 R HN 0.674 nan 8.270 nan 0.000 0.437 288 H N -0.064 118.985 119.070 -0.036 0.000 2.357 288 H HA -0.024 4.533 4.556 0.002 0.000 0.301 288 H C 1.894 177.184 175.328 -0.062 0.000 1.082 288 H CA 1.825 57.844 56.048 -0.048 0.000 1.342 288 H CB 0.032 29.770 29.762 -0.040 0.000 1.389 288 H HN 0.388 nan 8.280 nan 0.000 0.511 289 E N 0.260 120.503 120.200 0.071 0.000 2.077 289 E HA -0.171 4.180 4.350 0.002 0.000 0.193 289 E C 1.408 177.982 176.600 -0.043 0.000 0.989 289 E CA 1.293 57.703 56.400 0.017 0.000 0.800 289 E CB 0.035 29.760 29.700 0.041 0.000 0.746 289 E HN 0.524 nan 8.360 nan 0.000 0.452 290 D N 0.210 120.586 120.400 -0.040 0.000 2.144 290 D HA -0.105 4.536 4.640 0.002 0.000 0.200 290 D C 1.975 178.210 176.300 -0.109 0.000 0.978 290 D CA 0.726 54.690 54.000 -0.060 0.000 0.833 290 D CB -0.425 40.351 40.800 -0.040 0.000 0.961 290 D HN 0.212 nan 8.370 nan 0.000 0.470 291 C N 1.030 120.252 119.300 -0.131 0.000 2.440 291 C HA 0.030 4.492 4.460 0.002 0.000 0.278 291 C C 2.900 177.748 174.990 -0.238 0.000 1.295 291 C CA 0.631 59.551 59.018 -0.163 0.000 1.738 291 C CB -0.935 26.700 27.740 -0.175 0.000 1.987 291 C HN 0.357 nan 8.230 nan 0.000 0.492 292 A N 0.854 123.497 122.820 -0.295 0.000 1.902 292 A HA -0.238 4.083 4.320 0.002 0.000 0.217 292 A C 2.081 179.073 177.584 -0.987 0.000 1.181 292 A CA 2.304 53.978 52.037 -0.605 0.000 0.623 292 A CB -0.550 18.163 19.000 -0.479 0.000 0.818 292 A HN 0.580 nan 8.150 nan 0.000 0.443 293 K N 0.083 120.167 120.400 -0.528 0.000 2.063 293 K HA -0.170 4.151 4.320 0.002 0.000 0.208 293 K C 2.219 178.719 176.600 -0.167 0.000 1.048 293 K CA 1.896 58.026 56.287 -0.261 0.000 0.928 293 K CB -0.293 32.170 32.500 -0.061 0.000 0.713 293 K HN 0.444 nan 8.250 nan 0.000 0.442 294 R N 0.038 120.441 120.500 -0.162 0.000 2.081 294 R HA -0.126 4.216 4.340 0.002 0.000 0.235 294 R C 2.252 178.499 176.300 -0.088 0.000 1.131 294 R CA 1.497 57.542 56.100 -0.092 0.000 0.960 294 R CB -0.379 29.871 30.300 -0.083 0.000 0.856 294 R HN 0.304 nan 8.270 nan 0.000 0.436 295 L N 0.369 121.486 121.223 -0.177 0.000 1.994 295 L HA -0.193 4.148 4.340 0.002 0.000 0.208 295 L C 1.873 178.756 176.870 0.022 0.000 1.071 295 L CA 1.679 56.446 54.840 -0.122 0.000 0.745 295 L CB -0.684 41.261 42.059 -0.190 0.000 0.892 295 L HN 0.152 nan 8.230 nan 0.000 0.431 296 Y N 0.789 121.089 120.300 0.001 0.000 2.102 296 Y HA -0.299 4.252 4.550 0.002 0.000 0.280 296 Y C 2.866 178.790 175.900 0.040 0.000 1.178 296 Y CA 1.688 59.801 58.100 0.023 0.000 1.146 296 Y CB -1.419 37.056 38.460 0.024 0.000 0.968 296 Y HN 0.351 nan 8.280 nan 0.000 0.504 297 R N 1.038 121.645 120.500 0.179 0.000 2.081 297 R HA -0.088 4.253 4.340 0.002 0.000 0.235 297 R C 2.378 178.743 176.300 0.108 0.000 1.131 297 R CA 1.728 57.900 56.100 0.120 0.000 0.960 297 R CB -1.511 28.835 30.300 0.077 0.000 0.856 297 R HN 0.376 nan 8.270 nan 0.000 0.436 298 G N 1.786 110.640 108.800 0.090 0.000 2.418 298 G HA2 -0.174 3.788 3.960 0.002 0.000 0.217 298 G HA3 -0.174 3.788 3.960 0.002 0.000 0.217 298 G C 1.810 176.801 174.900 0.152 0.000 1.158 298 G CA 0.844 46.000 45.100 0.093 0.000 0.771 298 G HN 0.274 nan 8.290 nan 0.000 0.545 299 L N -0.274 121.049 121.223 0.167 0.000 2.027 299 L HA -0.090 4.251 4.340 0.002 0.000 0.206 299 L C 3.190 180.252 176.870 0.320 0.000 1.074 299 L CA 1.220 56.212 54.840 0.253 0.000 0.745 299 L CB -0.440 41.727 42.059 0.179 0.000 0.898 299 L HN 0.270 nan 8.230 nan 0.000 0.433 300 Q N -0.315 119.617 119.800 0.219 0.000 2.083 300 Q HA -0.188 4.153 4.340 0.002 0.000 0.198 300 Q C 1.807 177.887 176.000 0.134 0.000 0.969 300 Q CA 1.314 57.219 55.803 0.171 0.000 0.838 300 Q CB -0.114 28.698 28.738 0.124 0.000 0.900 300 Q HN 0.420 nan 8.270 nan 0.000 0.436 301 D N 0.898 121.371 120.400 0.122 0.000 2.172 301 D HA -0.169 4.472 4.640 0.002 0.000 0.196 301 D C 1.404 177.763 176.300 0.098 0.000 0.999 301 D CA 1.475 55.531 54.000 0.094 0.000 0.856 301 D CB -0.131 40.720 40.800 0.084 0.000 0.934 301 D HN 0.288 nan 8.370 nan 0.000 0.453 302 A N -0.680 122.237 122.820 0.163 0.000 2.238 302 A HA 0.417 4.738 4.320 0.002 0.000 0.208 302 A C 1.789 179.389 177.584 0.026 0.000 1.177 302 A CA 1.061 53.196 52.037 0.164 0.000 0.804 302 A CB -0.170 19.047 19.000 0.361 0.000 0.823 302 A HN 0.262 nan 8.150 nan 0.000 0.482 303 G N -1.842 106.978 108.800 0.034 0.000 2.159 303 G HA2 -0.266 3.696 3.960 0.002 0.000 0.256 303 G HA3 -0.266 3.696 3.960 0.002 0.000 0.256 303 G C 0.030 174.845 174.900 -0.140 0.000 0.977 303 G CA 0.163 45.218 45.100 -0.075 0.000 0.652 303 G HN 0.340 nan 8.290 nan 0.000 0.531 304 F N 0.706 120.720 119.950 0.108 0.000 2.410 304 F HA 0.552 5.080 4.527 0.002 0.000 0.334 304 F C 0.959 176.833 175.800 0.122 0.000 1.134 304 F CA 0.093 58.182 58.000 0.150 0.000 1.227 304 F CB 0.861 40.004 39.000 0.239 0.000 1.194 304 F HN 0.122 nan 8.300 nan 0.000 0.571 305 E N 2.452 122.852 120.200 0.333 0.000 2.158 305 E HA 0.429 4.781 4.350 0.002 0.000 0.271 305 E C -1.333 175.391 176.600 0.206 0.000 0.911 305 E CA -0.585 55.936 56.400 0.202 0.000 0.767 305 E CB 0.914 30.704 29.700 0.151 0.000 1.120 305 E HN 0.489 nan 8.360 nan 0.000 0.405 306 L N 4.846 126.146 121.223 0.128 0.000 2.371 306 L HA 0.179 4.520 4.340 0.002 0.000 0.272 306 L C 0.677 177.610 176.870 0.104 0.000 1.124 306 L CA -0.291 54.608 54.840 0.099 0.000 0.816 306 L CB 0.540 42.589 42.059 -0.016 0.000 1.129 306 L HN 0.781 nan 8.230 nan 0.000 0.448 307 Y N 2.763 123.070 120.300 0.011 0.000 2.269 307 Y HA 0.156 4.707 4.550 0.002 0.000 0.294 307 Y C 1.237 177.129 175.900 -0.013 0.000 1.120 307 Y CA 0.618 58.721 58.100 0.006 0.000 1.159 307 Y CB 0.350 38.815 38.460 0.009 0.000 1.024 307 Y HN 0.606 nan 8.280 nan 0.000 0.532 308 A N 1.316 124.204 122.820 0.112 0.000 2.363 308 A HA 0.091 4.412 4.320 0.002 0.000 0.270 308 A C -0.388 177.152 177.584 -0.074 0.000 1.121 308 A CA -0.386 51.664 52.037 0.022 0.000 0.800 308 A CB -0.218 18.832 19.000 0.083 0.000 1.052 308 A HN 0.430 nan 8.150 nan 0.000 0.493 309 D N 2.706 123.050 120.400 -0.094 0.000 2.648 309 D HA -0.043 4.599 4.640 0.002 0.000 0.229 309 D C -1.418 174.834 176.300 -0.080 0.000 1.119 309 D CA -0.595 53.354 54.000 -0.085 0.000 0.850 309 D CB 0.830 41.589 40.800 -0.068 0.000 1.169 309 D HN 0.187 nan 8.370 nan 0.000 0.489 310 P HA -0.169 nan 4.420 nan 0.000 0.218 310 P C 1.019 178.283 177.300 -0.061 0.000 1.146 310 P CA 1.665 64.704 63.100 -0.102 0.000 0.813 310 P CB 0.043 31.693 31.700 -0.083 0.000 0.778 311 K N -1.587 118.788 120.400 -0.042 0.000 2.459 311 K HA 0.022 4.343 4.320 0.002 0.000 0.193 311 K C 0.282 176.872 176.600 -0.017 0.000 1.030 311 K CA 0.952 57.225 56.287 -0.023 0.000 1.026 311 K CB -0.109 32.376 32.500 -0.024 0.000 0.809 311 K HN 0.020 nan 8.250 nan 0.000 0.504 312 D N 1.301 121.689 120.400 -0.020 0.000 2.571 312 D HA 0.116 4.758 4.640 0.002 0.000 0.239 312 D C -0.500 175.807 176.300 0.013 0.000 1.267 312 D CA -0.171 53.825 54.000 -0.006 0.000 0.823 312 D CB 0.533 41.328 40.800 -0.007 0.000 1.056 312 D HN 0.119 nan 8.370 nan 0.000 0.494 313 R N 0.844 121.353 120.500 0.015 0.000 2.438 313 R HA 0.293 4.635 4.340 0.002 0.000 0.287 313 R C -0.108 176.248 176.300 0.094 0.000 1.077 313 R CA -0.646 55.484 56.100 0.050 0.000 1.034 313 R CB 1.203 31.513 30.300 0.017 0.000 0.993 313 R HN -0.030 nan 8.270 nan 0.000 0.459 314 L N 2.987 124.269 121.223 0.097 0.000 2.281 314 L HA 0.100 4.442 4.340 0.002 0.000 0.285 314 L C 1.297 178.238 176.870 0.118 0.000 1.074 314 L CA 0.469 55.358 54.840 0.081 0.000 0.817 314 L CB 1.548 43.639 42.059 0.053 0.000 1.168 314 L HN 0.783 nan 8.230 nan 0.000 0.434 315 S N 1.389 117.147 115.700 0.097 0.000 2.382 315 S HA -0.186 4.285 4.470 0.002 0.000 0.228 315 S C 1.522 176.161 174.600 0.066 0.000 1.027 315 S CA 1.398 59.650 58.200 0.087 0.000 0.991 315 S CB -0.972 62.270 63.200 0.070 0.000 0.823 315 S HN 0.858 nan 8.310 nan 0.000 0.469 316 T N -0.847 113.742 114.554 0.058 0.000 3.023 316 T HA 0.235 4.586 4.350 0.002 0.000 0.266 316 T C 0.485 175.210 174.700 0.043 0.000 1.093 316 T CA 0.384 62.520 62.100 0.060 0.000 1.129 316 T CB -0.324 68.554 68.868 0.017 0.000 0.899 316 T HN 0.266 nan 8.240 nan 0.000 0.491 317 V N 1.640 121.583 119.914 0.048 0.000 2.488 317 V HA 0.401 4.522 4.120 0.002 0.000 0.293 317 V C -0.653 175.480 176.094 0.065 0.000 1.027 317 V CA -0.838 61.488 62.300 0.043 0.000 0.862 317 V CB 1.766 33.614 31.823 0.042 0.000 1.008 317 V HN 0.246 nan 8.190 nan 0.000 0.428 318 T N 3.268 117.854 114.554 0.053 0.000 2.756 318 T HA 0.422 4.773 4.350 0.002 0.000 0.290 318 T C 0.313 175.033 174.700 0.034 0.000 0.985 318 T CA -0.357 61.799 62.100 0.093 0.000 0.955 318 T CB 1.029 69.979 68.868 0.137 0.000 0.930 318 T HN 0.831 nan 8.240 nan 0.000 0.451 319 T N 1.801 116.386 114.554 0.052 0.000 2.749 319 T HA 0.622 4.973 4.350 0.002 0.000 0.295 319 T C -0.091 174.663 174.700 0.090 0.000 0.936 319 T CA -0.824 61.287 62.100 0.018 0.000 1.060 319 T CB 0.252 69.089 68.868 -0.050 0.000 0.904 319 T HN 0.534 nan 8.240 nan 0.000 0.500 320 I N 1.258 121.884 120.570 0.093 0.000 2.436 320 I HA 0.484 4.655 4.170 0.002 0.000 0.289 320 I C -0.294 175.993 176.117 0.283 0.000 1.010 320 I CA -1.003 60.412 61.300 0.192 0.000 1.098 320 I CB 1.495 39.560 38.000 0.108 0.000 1.266 320 I HN 0.542 nan 8.210 nan 0.000 0.434 321 K N 5.626 126.207 120.400 0.302 0.000 2.484 321 K HA 0.189 4.510 4.320 0.002 0.000 0.280 321 K C -0.635 176.175 176.600 0.351 0.000 1.013 321 K CA -0.261 56.189 56.287 0.271 0.000 1.029 321 K CB 0.588 33.234 32.500 0.243 0.000 0.902 321 K HN 0.510 nan 8.250 nan 0.000 0.481 322 V N 6.579 126.615 119.914 0.203 0.000 2.450 322 V HA 0.023 4.144 4.120 0.002 0.000 0.281 322 V C -1.841 174.417 176.094 0.274 0.000 1.019 322 V CA -1.344 61.099 62.300 0.238 0.000 1.062 322 V CB 0.047 31.851 31.823 -0.032 0.000 0.979 322 V HN 0.685 nan 8.190 nan 0.000 0.477 323 P HA 0.111 nan 4.420 nan 0.000 0.269 323 P C -0.477 176.909 177.300 0.143 0.000 1.215 323 P CA -0.448 62.775 63.100 0.205 0.000 0.780 323 P CB 0.294 32.085 31.700 0.152 0.000 0.898 324 Q N 1.714 121.568 119.800 0.089 0.000 2.304 324 Q HA 0.082 4.423 4.340 0.002 0.000 0.315 324 Q C 1.104 177.139 176.000 0.058 0.000 1.075 324 Q CA 0.856 56.698 55.803 0.064 0.000 0.988 324 Q CB -1.180 27.582 28.738 0.040 0.000 1.146 324 Q HN 0.898 nan 8.270 nan 0.000 0.383 325 G N 1.051 109.885 108.800 0.056 0.000 2.205 325 G HA2 -0.300 3.661 3.960 0.002 0.000 0.261 325 G HA3 -0.300 3.661 3.960 0.002 0.000 0.261 325 G C 0.016 174.952 174.900 0.059 0.000 0.980 325 G CA 0.183 45.310 45.100 0.045 0.000 0.632 325 G HN 1.330 nan 8.290 nan 0.000 0.533 326 V N 0.510 120.485 119.914 0.102 0.000 2.407 326 V HA 0.637 4.758 4.120 0.002 0.000 0.278 326 V C -0.069 176.108 176.094 0.138 0.000 1.037 326 V CA -0.490 61.892 62.300 0.138 0.000 0.900 326 V CB 1.744 33.699 31.823 0.220 0.000 0.983 326 V HN 0.230 nan 8.190 nan 0.000 0.459 327 D N 7.957 128.405 120.400 0.080 0.000 2.352 327 D HA 0.044 4.685 4.640 0.002 0.000 0.245 327 D C 1.135 177.440 176.300 0.008 0.000 1.224 327 D CA -0.400 53.598 54.000 -0.003 0.000 0.879 327 D CB 0.544 41.308 40.800 -0.060 0.000 1.057 327 D HN 0.857 nan 8.370 nan 0.000 0.491 328 W N 4.605 125.924 121.300 0.031 0.000 2.363 328 W HA -0.144 4.517 4.660 0.003 0.000 0.296 328 W C 1.105 177.727 176.519 0.172 0.000 1.212 328 W CA 0.006 57.361 57.345 0.017 0.000 1.260 328 W CB -0.806 28.318 29.460 -0.560 0.000 1.131 328 W HN 0.316 nan 8.180 nan 0.000 0.530 329 L N 1.512 121.965 121.223 -1.284 0.000 2.027 329 L HA -0.216 4.125 4.340 0.002 0.000 0.206 329 L C 2.762 179.433 176.870 -0.331 0.000 1.074 329 L CA 2.051 56.208 54.840 -1.138 0.000 0.745 329 L CB -0.472 40.880 42.059 -1.178 0.000 0.898 329 L HN -0.062 nan 8.230 nan 0.000 0.433 330 K N -0.001 120.264 120.400 -0.225 0.000 2.063 330 K HA -0.141 4.180 4.320 0.002 0.000 0.208 330 K C 2.045 178.687 176.600 0.070 0.000 1.048 330 K CA 1.624 57.878 56.287 -0.054 0.000 0.928 330 K CB -0.378 32.096 32.500 -0.044 0.000 0.713 330 K HN 0.427 nan 8.250 nan 0.000 0.442 331 A N 0.500 123.398 122.820 0.131 0.000 1.877 331 A HA -0.132 4.189 4.320 0.002 0.000 0.216 331 A C 2.340 180.090 177.584 0.277 0.000 1.186 331 A CA 2.110 54.272 52.037 0.208 0.000 0.620 331 A CB -1.096 18.078 19.000 0.291 0.000 0.822 331 A HN 0.365 nan 8.150 nan 0.000 0.443 332 A N -0.570 122.453 122.820 0.339 0.000 1.908 332 A HA -0.260 4.061 4.320 0.002 0.000 0.218 332 A C 2.130 179.840 177.584 0.210 0.000 1.181 332 A CA 1.837 54.066 52.037 0.320 0.000 0.627 332 A CB -0.651 18.588 19.000 0.400 0.000 0.818 332 A HN 0.689 nan 8.150 nan 0.000 0.445 333 Q N -2.160 117.724 119.800 0.141 0.000 2.079 333 Q HA -0.191 4.150 4.340 0.002 0.000 0.200 333 Q C 2.033 178.103 176.000 0.117 0.000 0.974 333 Q CA 1.687 57.548 55.803 0.097 0.000 0.840 333 Q CB -0.399 28.366 28.738 0.044 0.000 0.898 333 Q HN 0.833 nan 8.270 nan 0.000 0.430 334 Y N 1.145 121.469 120.300 0.040 0.000 2.165 334 Y HA -0.300 4.251 4.550 0.002 0.000 0.286 334 Y C 2.276 178.213 175.900 0.063 0.000 1.155 334 Y CA 1.587 59.707 58.100 0.033 0.000 1.164 334 Y CB -0.250 38.230 38.460 0.033 0.000 0.978 334 Y HN 0.108 nan 8.280 nan 0.000 0.513 335 A N -0.333 122.663 122.820 0.293 0.000 1.930 335 A HA -0.191 4.130 4.320 0.002 0.000 0.217 335 A C 2.188 179.868 177.584 0.161 0.000 1.175 335 A CA 1.829 54.034 52.037 0.279 0.000 0.627 335 A CB -0.772 18.399 19.000 0.286 0.000 0.815 335 A HN 0.598 nan 8.150 nan 0.000 0.443 336 M N -0.192 119.474 119.600 0.110 0.000 2.156 336 M HA 0.005 4.486 4.480 0.002 0.000 0.264 336 M C 1.746 178.044 176.300 -0.003 0.000 1.067 336 M CA 1.808 57.151 55.300 0.071 0.000 1.131 336 M CB -0.407 32.238 32.600 0.075 0.000 1.368 336 M HN 0.305 nan 8.290 nan 0.000 0.416 337 K N -1.108 119.253 120.400 -0.064 0.000 2.097 337 K HA -0.096 4.225 4.320 0.002 0.000 0.205 337 K C 2.024 178.488 176.600 -0.227 0.000 1.050 337 K CA 1.790 58.001 56.287 -0.127 0.000 0.938 337 K CB -0.352 32.064 32.500 -0.141 0.000 0.718 337 K HN 0.602 nan 8.250 nan 0.000 0.442 338 T N -2.032 112.297 114.554 -0.374 0.000 3.009 338 T HA -0.050 4.301 4.350 0.002 0.000 0.258 338 T C 1.325 175.678 174.700 -0.577 0.000 1.063 338 T CA 0.686 62.424 62.100 -0.603 0.000 1.139 338 T CB -0.002 68.281 68.868 -0.975 0.000 0.890 338 T HN 0.249 nan 8.240 nan 0.000 0.471 339 Y N 0.149 120.401 120.300 -0.080 0.000 2.527 339 Y HA 0.534 5.086 4.550 0.002 0.000 0.247 339 Y C 0.832 176.725 175.900 -0.011 0.000 1.138 339 Y CA -0.853 57.228 58.100 -0.031 0.000 1.228 339 Y CB 0.606 39.063 38.460 -0.005 0.000 1.252 339 Y HN -0.045 nan 8.280 nan 0.000 0.531 340 L N 1.050 122.339 121.223 0.110 0.000 3.717 340 L HA -0.198 4.143 4.340 0.002 0.000 0.414 340 L C -0.348 176.583 176.870 0.102 0.000 1.228 340 L CA 0.332 55.221 54.840 0.082 0.000 0.918 340 L CB -1.593 40.501 42.059 0.058 0.000 1.865 340 L HN 0.175 nan 8.230 nan 0.000 0.922 341 V N -0.907 119.089 119.914 0.136 0.000 2.459 341 V HA 0.498 4.619 4.120 0.002 0.000 0.295 341 V C 0.390 176.553 176.094 0.115 0.000 1.029 341 V CA -0.424 61.942 62.300 0.110 0.000 0.874 341 V CB 2.009 33.878 31.823 0.077 0.000 0.985 341 V HN 0.303 nan 8.190 nan 0.000 0.438 342 E N 5.632 125.889 120.200 0.095 0.000 2.194 342 E HA 0.479 4.830 4.350 0.002 0.000 0.284 342 E C -0.765 175.902 176.600 0.111 0.000 1.035 342 E CA -0.626 55.839 56.400 0.109 0.000 0.836 342 E CB 1.110 30.866 29.700 0.092 0.000 1.070 342 E HN 0.833 nan 8.360 nan 0.000 0.401 343 I N 1.005 121.671 120.570 0.160 0.000 2.646 343 I HA 0.520 4.692 4.170 0.002 0.000 0.299 343 I C -0.579 175.696 176.117 0.263 0.000 1.036 343 I CA -0.534 60.868 61.300 0.171 0.000 1.074 343 I CB 2.316 40.423 38.000 0.178 0.000 1.258 343 I HN 0.149 nan 8.210 nan 0.000 0.430 344 S N 2.256 118.094 115.700 0.230 0.000 2.664 344 S HA 0.840 5.312 4.470 0.002 0.000 0.304 344 S C 0.313 175.002 174.600 0.149 0.000 1.099 344 S CA -0.300 58.023 58.200 0.205 0.000 1.003 344 S CB 1.590 64.838 63.200 0.080 0.000 1.092 344 S HN 1.072 nan 8.310 nan 0.000 0.525 345 G N 0.247 108.934 108.800 -0.188 0.000 2.546 345 G HA2 0.582 4.543 3.960 0.002 0.000 0.239 345 G HA3 0.582 4.543 3.960 0.002 0.000 0.239 345 G C 0.388 174.909 174.900 -0.631 0.000 1.476 345 G CA -0.126 44.387 45.100 -0.978 0.000 1.064 345 G HN 0.821 nan 8.290 nan 0.000 0.561 346 G N -1.907 106.439 108.800 -0.756 0.000 2.583 346 G HA2 0.554 4.515 3.960 0.002 0.000 0.280 346 G HA3 0.554 4.515 3.960 0.002 0.000 0.280 346 G C -1.234 173.448 174.900 -0.363 0.000 1.376 346 G CA -0.652 44.162 45.100 -0.476 0.000 1.043 346 G HN 0.678 nan 8.290 nan 0.000 0.538 347 L N -0.885 120.146 121.223 -0.320 0.000 2.526 347 L HA 0.496 4.838 4.340 0.002 0.000 0.263 347 L C 1.055 177.714 176.870 -0.351 0.000 0.943 347 L CA 0.347 54.979 54.840 -0.347 0.000 0.859 347 L CB 1.384 43.237 42.059 -0.343 0.000 1.313 347 L HN 1.199 nan 8.230 nan 0.000 0.406 348 G N 5.309 113.881 108.800 -0.380 0.000 2.690 348 G HA2 -0.314 3.648 3.960 0.002 0.000 0.334 348 G HA3 -0.314 3.648 3.960 0.002 0.000 0.334 348 G C -1.412 173.425 174.900 -0.105 0.000 1.250 348 G CA 0.572 45.557 45.100 -0.192 0.000 0.994 348 G HN 0.558 nan 8.290 nan 0.000 0.549 349 P HA -0.001 nan 4.420 nan 0.000 0.226 349 P C 1.571 178.825 177.300 -0.076 0.000 1.153 349 P CA 2.687 65.777 63.100 -0.016 0.000 0.777 349 P CB -0.374 31.367 31.700 0.068 0.000 0.794 350 T N -3.822 110.629 114.554 -0.172 0.000 3.122 350 T HA 0.456 4.807 4.350 0.002 0.000 0.250 350 T C 0.924 175.446 174.700 -0.297 0.000 1.067 350 T CA -0.338 61.594 62.100 -0.281 0.000 0.966 350 T CB -0.555 68.037 68.868 -0.461 0.000 1.002 350 T HN 0.080 nan 8.240 nan 0.000 0.542 351 A N 0.768 123.443 122.820 -0.242 0.000 2.546 351 A HA 0.516 4.837 4.320 0.002 0.000 0.243 351 A C 1.799 179.246 177.584 -0.227 0.000 1.063 351 A CA 0.296 52.178 52.037 -0.258 0.000 0.757 351 A CB -1.086 17.816 19.000 -0.163 0.000 0.991 351 A HN 1.417 nan 8.150 nan 0.000 0.503 352 G N 1.481 110.073 108.800 -0.347 0.000 2.220 352 G HA2 -0.342 3.620 3.960 0.002 0.000 0.269 352 G HA3 -0.342 3.620 3.960 0.002 0.000 0.269 352 G C 0.783 175.546 174.900 -0.228 0.000 0.977 352 G CA 1.029 46.009 45.100 -0.201 0.000 0.634 352 G HN 0.827 nan 8.290 nan 0.000 0.539 353 Q N -0.693 118.938 119.800 -0.282 0.000 2.373 353 Q HA 0.419 4.760 4.340 0.002 0.000 0.210 353 Q C 1.075 176.939 176.000 -0.228 0.000 0.913 353 Q CA 1.223 56.917 55.803 -0.180 0.000 0.911 353 Q CB 1.057 29.726 28.738 -0.115 0.000 1.040 353 Q HN 1.076 nan 8.270 nan 0.000 0.521 354 V N -3.017 116.653 119.914 -0.406 0.000 3.114 354 V HA 0.561 4.683 4.120 0.002 0.000 0.308 354 V C -1.026 174.779 176.094 -0.482 0.000 1.168 354 V CA -1.239 60.859 62.300 -0.336 0.000 1.015 354 V CB 1.290 32.912 31.823 -0.335 0.000 1.050 354 V HN -0.049 nan 8.190 nan 0.000 0.433 355 F N 0.967 120.866 119.950 -0.085 0.000 2.378 355 F HA 0.787 5.315 4.527 0.002 0.000 0.325 355 F C 0.877 176.581 175.800 -0.161 0.000 1.097 355 F CA -0.576 57.371 58.000 -0.089 0.000 1.079 355 F CB 1.484 40.502 39.000 0.029 0.000 1.240 355 F HN 0.384 nan 8.300 nan 0.000 0.519 356 R N 2.240 122.772 120.500 0.055 0.000 2.502 356 R HA 0.550 4.891 4.340 0.002 0.000 0.300 356 R C -1.487 174.790 176.300 -0.038 0.000 0.984 356 R CA -0.604 55.481 56.100 -0.024 0.000 0.882 356 R CB 1.938 32.212 30.300 -0.043 0.000 1.180 356 R HN 0.579 nan 8.270 nan 0.000 0.444 357 I N 1.870 122.385 120.570 -0.091 0.000 2.339 357 I HA 0.318 4.489 4.170 0.002 0.000 0.290 357 I C 0.678 176.765 176.117 -0.050 0.000 0.994 357 I CA -0.565 60.669 61.300 -0.109 0.000 1.191 357 I CB 2.005 39.869 38.000 -0.225 0.000 1.343 357 I HN 0.653 nan 8.210 nan 0.000 0.458 358 G N 7.151 115.936 108.800 -0.025 0.000 2.338 358 G HA2 0.608 4.569 3.960 0.002 0.000 0.298 358 G HA3 0.608 4.569 3.960 0.002 0.000 0.298 358 G C -0.608 174.287 174.900 -0.008 0.000 1.140 358 G CA -0.440 44.660 45.100 -0.000 0.000 0.860 358 G HN 0.507 nan 8.290 nan 0.000 0.470 359 L N 2.991 124.218 121.223 0.007 0.000 2.356 359 L HA 0.464 4.805 4.340 0.002 0.000 0.264 359 L C -0.169 176.755 176.870 0.090 0.000 1.029 359 L CA -0.108 54.730 54.840 -0.003 0.000 0.897 359 L CB 0.766 42.797 42.059 -0.047 0.000 1.256 359 L HN 0.349 nan 8.230 nan 0.000 0.444 360 M N 1.557 121.207 119.600 0.084 0.000 2.267 360 M HA 0.514 4.995 4.480 0.002 0.000 0.289 360 M C 0.773 177.177 176.300 0.172 0.000 1.043 360 M CA -0.265 55.150 55.300 0.191 0.000 0.928 360 M CB 2.221 34.881 32.600 0.099 0.000 1.613 360 M HN 0.625 nan 8.290 nan 0.000 0.450 361 G N 1.686 110.712 108.800 0.376 0.000 2.602 361 G HA2 -0.293 3.668 3.960 0.002 0.000 0.310 361 G HA3 -0.293 3.668 3.960 0.002 0.000 0.310 361 G C 0.642 175.572 174.900 0.050 0.000 1.183 361 G CA 0.358 45.575 45.100 0.195 0.000 0.979 361 G HN 0.652 nan 8.290 nan 0.000 0.545 362 Q N 0.889 120.710 119.800 0.034 0.000 2.297 362 Q HA -0.066 4.275 4.340 0.002 0.000 0.208 362 Q C 2.020 178.006 176.000 -0.022 0.000 0.981 362 Q CA 1.643 57.449 55.803 0.004 0.000 0.876 362 Q CB -0.225 28.521 28.738 0.014 0.000 0.921 362 Q HN 0.621 nan 8.270 nan 0.000 0.446 363 N N -0.417 118.269 118.700 -0.024 0.000 2.236 363 N HA 0.094 4.835 4.740 0.002 0.000 0.196 363 N C -0.199 175.258 175.510 -0.088 0.000 1.114 363 N CA 0.175 53.201 53.050 -0.041 0.000 0.859 363 N CB 0.664 39.141 38.487 -0.017 0.000 0.982 363 N HN 0.028 nan 8.380 nan 0.000 0.493 364 A N 1.121 123.847 122.820 -0.158 0.000 3.078 364 A HA 0.390 4.711 4.320 0.002 0.000 0.279 364 A C 0.456 177.907 177.584 -0.223 0.000 1.594 364 A CA -0.306 51.564 52.037 -0.278 0.000 1.301 364 A CB -0.792 17.787 19.000 -0.703 0.000 1.162 364 A HN 0.160 nan 8.150 nan 0.000 0.585 365 T N -3.252 111.218 114.554 -0.140 0.000 2.901 365 T HA 0.480 4.831 4.350 0.002 0.000 0.293 365 T C 1.155 175.801 174.700 -0.089 0.000 1.084 365 T CA 0.212 62.248 62.100 -0.106 0.000 1.008 365 T CB 1.161 69.985 68.868 -0.074 0.000 1.170 365 T HN 0.621 nan 8.240 nan 0.000 0.509 366 T N -0.719 113.791 114.554 -0.073 0.000 2.788 366 T HA -0.097 4.255 4.350 0.002 0.000 0.268 366 T C 1.387 176.056 174.700 -0.052 0.000 1.044 366 T CA 1.511 63.574 62.100 -0.062 0.000 1.139 366 T CB -0.658 68.181 68.868 -0.048 0.000 0.867 366 T HN 0.673 nan 8.240 nan 0.000 0.454 367 E N 1.178 121.350 120.200 -0.046 0.000 2.077 367 E HA 0.005 4.357 4.350 0.002 0.000 0.193 367 E C 2.564 179.136 176.600 -0.046 0.000 0.989 367 E CA 1.077 57.453 56.400 -0.040 0.000 0.800 367 E CB -0.205 29.476 29.700 -0.032 0.000 0.746 367 E HN 0.543 nan 8.360 nan 0.000 0.452 368 R N -0.079 120.390 120.500 -0.052 0.000 2.119 368 R HA 0.028 4.370 4.340 0.002 0.000 0.222 368 R C 2.263 178.526 176.300 -0.062 0.000 1.088 368 R CA 0.656 56.724 56.100 -0.053 0.000 0.984 368 R CB -0.178 30.092 30.300 -0.049 0.000 0.884 368 R HN 0.061 nan 8.270 nan 0.000 0.447 369 V N 1.739 121.610 119.914 -0.071 0.000 2.343 369 V HA -0.251 3.870 4.120 0.002 0.000 0.247 369 V C 1.464 177.521 176.094 -0.062 0.000 1.051 369 V CA 1.983 64.237 62.300 -0.077 0.000 1.036 369 V CB -0.379 31.391 31.823 -0.088 0.000 0.654 369 V HN 0.233 nan 8.190 nan 0.000 0.451 370 D N -0.533 119.836 120.400 -0.052 0.000 2.144 370 D HA -0.146 4.495 4.640 0.002 0.000 0.200 370 D C 2.289 178.559 176.300 -0.049 0.000 0.978 370 D CA 1.036 55.012 54.000 -0.041 0.000 0.833 370 D CB -0.254 40.525 40.800 -0.033 0.000 0.961 370 D HN 0.236 nan 8.370 nan 0.000 0.470 371 R N 0.889 121.353 120.500 -0.061 0.000 2.062 371 R HA -0.056 4.286 4.340 0.002 0.000 0.231 371 R C 2.093 178.339 176.300 -0.090 0.000 1.136 371 R CA 0.997 57.045 56.100 -0.086 0.000 0.948 371 R CB -1.037 29.216 30.300 -0.078 0.000 0.845 371 R HN 0.086 nan 8.270 nan 0.000 0.430 372 V N 0.406 120.279 119.914 -0.068 0.000 2.407 372 V HA -0.153 3.968 4.120 0.002 0.000 0.248 372 V C 2.186 178.267 176.094 -0.022 0.000 1.055 372 V CA 1.765 64.033 62.300 -0.054 0.000 1.049 372 V CB -0.317 31.463 31.823 -0.071 0.000 0.662 372 V HN 0.395 nan 8.190 nan 0.000 0.455 373 L N -0.145 121.062 121.223 -0.027 0.000 1.990 373 L HA -0.255 4.086 4.340 0.002 0.000 0.213 373 L C 2.742 179.637 176.870 0.042 0.000 1.072 373 L CA 2.462 57.314 54.840 0.020 0.000 0.755 373 L CB -0.705 41.360 42.059 0.011 0.000 0.889 373 L HN 0.450 nan 8.230 nan 0.000 0.432 374 Q N -0.062 119.731 119.800 -0.012 0.000 2.020 374 Q HA -0.222 4.120 4.340 0.002 0.000 0.202 374 Q C 2.310 178.279 176.000 -0.052 0.000 0.982 374 Q CA 2.570 58.352 55.803 -0.034 0.000 0.838 374 Q CB -0.338 28.354 28.738 -0.077 0.000 0.899 374 Q HN 0.442 nan 8.270 nan 0.000 0.423 375 V N 0.492 120.338 119.914 -0.113 0.000 2.427 375 V HA -0.194 3.927 4.120 0.002 0.000 0.248 375 V C 2.181 178.313 176.094 0.063 0.000 1.051 375 V CA 2.007 64.251 62.300 -0.093 0.000 1.048 375 V CB -0.899 30.777 31.823 -0.245 0.000 0.666 375 V HN 0.443 nan 8.190 nan 0.000 0.456 376 F N 1.618 121.500 119.950 -0.113 0.000 2.069 376 F HA -0.172 4.356 4.527 0.003 0.000 0.298 376 F C 2.469 178.171 175.800 -0.163 0.000 1.113 376 F CA 2.527 60.407 58.000 -0.199 0.000 1.214 376 F CB -0.658 38.152 39.000 -0.316 0.000 0.978 376 F HN 0.261 nan 8.300 nan 0.000 0.474 377 Q N -0.099 119.584 119.800 -0.195 0.000 2.096 377 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 377 Q C 2.221 178.156 176.000 -0.108 0.000 0.982 377 Q CA 2.038 57.757 55.803 -0.140 0.000 0.850 377 Q CB -0.372 28.400 28.738 0.056 0.000 0.901 377 Q HN 0.583 nan 8.270 nan 0.000 0.422 378 E N 0.398 120.578 120.200 -0.033 0.000 2.051 378 E HA -0.187 4.164 4.350 0.002 0.000 0.192 378 E C 2.044 178.593 176.600 -0.084 0.000 0.991 378 E CA 0.862 57.275 56.400 0.023 0.000 0.799 378 E CB -0.136 29.685 29.700 0.202 0.000 0.748 378 E HN 0.349 nan 8.360 nan 0.000 0.449 379 A N 0.909 123.711 122.820 -0.030 0.000 1.892 379 A HA -0.193 4.128 4.320 0.002 0.000 0.218 379 A C 2.500 179.925 177.584 -0.266 0.000 1.188 379 A CA 1.576 53.548 52.037 -0.109 0.000 0.631 379 A CB -0.827 18.232 19.000 0.097 0.000 0.822 379 A HN 0.138 nan 8.150 nan 0.000 0.447 380 V N -0.299 119.425 119.914 -0.317 0.000 2.307 380 V HA -0.219 3.902 4.120 0.002 0.000 0.245 380 V C 3.054 179.062 176.094 -0.143 0.000 1.045 380 V CA 1.924 64.085 62.300 -0.231 0.000 1.024 380 V CB -1.242 30.392 31.823 -0.316 0.000 0.651 380 V HN 0.631 nan 8.190 nan 0.000 0.449 381 A N 0.030 122.761 122.820 -0.147 0.000 1.972 381 A HA -0.112 4.209 4.320 0.002 0.000 0.219 381 A C 2.401 179.887 177.584 -0.165 0.000 1.169 381 A CA 1.948 53.914 52.037 -0.118 0.000 0.635 381 A CB -0.717 18.236 19.000 -0.079 0.000 0.810 381 A HN 0.582 nan 8.150 nan 0.000 0.446 382 A N -0.299 122.341 122.820 -0.299 0.000 1.972 382 A HA 0.024 4.345 4.320 0.002 0.000 0.219 382 A C 2.030 179.451 177.584 -0.273 0.000 1.169 382 A CA 2.059 53.844 52.037 -0.420 0.000 0.635 382 A CB -0.751 17.577 19.000 -1.119 0.000 0.810 382 A HN 1.254 nan 8.150 nan 0.000 0.446 383 V N -3.606 116.188 119.914 -0.199 0.000 3.528 383 V HA 0.314 4.435 4.120 0.002 0.000 0.294 383 V C 0.462 176.529 176.094 -0.045 0.000 1.404 383 V CA 0.225 62.467 62.300 -0.096 0.000 1.065 383 V CB -0.464 31.329 31.823 -0.050 0.000 0.904 383 V HN 0.358 nan 8.190 nan 0.000 0.435 384 K N 1.997 122.366 120.400 -0.051 0.000 2.156 384 K HA 0.511 4.832 4.320 0.002 0.000 0.271 384 K C -1.953 174.628 176.600 -0.031 0.000 0.995 384 K CA -1.591 54.681 56.287 -0.025 0.000 0.890 384 K CB 1.059 33.545 32.500 -0.025 0.000 1.073 384 K HN 0.192 nan 8.250 nan 0.000 0.454 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 385 P CB 0.000 31.693 31.700 -0.012 0.000 0.726