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 3b97_1_B DATA FIRST_RESID 1 DATA SEQUENCE SILKIHAREI FDSRGNPTVE VDLFTSKGLF RAAVPSGAST GIYEALELRD DATA SEQUENCE NDKTRYMGKG VSKAVEHINK TIAPALVSKK LNVTEQEKID KLMIEMDGTE DATA SEQUENCE NKSKFGANAI LGVSLAVCKA GAVEKGVPLY RHIADLAGNS EVILPVPAFN DATA SEQUENCE VINGGSHAGN KLAMQEFMIL PVGAANFREA MRIGAEVYHN LKNVIKEKYG DATA SEQUENCE KDATNVGDEG GFAPNILENK EGLELLKTAI GKAGYTDKVV IGMDVAASEF DATA SEQUENCE FRSGKYDLDF KSPDDPSRYI SPDQLADLYK SFIKDYPVVS IEDPFDQDDW DATA SEQUENCE GAWQKFTASA GIQVVGDDLT VTNPKRIAKA VNEKSCNCLL LKVNQIGSVT DATA SEQUENCE ESLQACKLAQ ANGWGVMVSH RSGETEDTFI ADLVVGLCTG QIKTGAPCRS DATA SEQUENCE ERLAKYNQLL RIEEELGSKA KFAGRNFRNP LA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.218 58.200 0.029 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 I N 3.340 123.940 120.570 0.049 0.000 2.436 2 I HA 0.218 4.389 4.170 0.001 0.000 0.289 2 I C 1.149 177.316 176.117 0.083 0.000 1.083 2 I CA -0.123 61.223 61.300 0.076 0.000 1.372 2 I CB 0.897 38.932 38.000 0.060 0.000 1.408 2 I HN 0.298 nan 8.210 nan 0.000 0.516 3 L N 5.746 127.040 121.223 0.119 0.000 2.253 3 L HA 0.189 4.529 4.340 0.001 0.000 0.205 3 L C 0.824 177.736 176.870 0.070 0.000 1.078 3 L CA 0.625 55.516 54.840 0.086 0.000 0.805 3 L CB -0.103 42.009 42.059 0.088 0.000 0.963 3 L HN 0.551 nan 8.230 nan 0.000 0.459 4 K N 0.277 120.764 120.400 0.144 0.000 2.562 4 K HA 0.533 4.853 4.320 0.001 0.000 0.267 4 K C -1.880 174.887 176.600 0.277 0.000 0.938 4 K CA -0.532 55.832 56.287 0.128 0.000 0.840 4 K CB 2.381 34.844 32.500 -0.062 0.000 1.390 4 K HN -0.102 nan 8.250 nan 0.000 0.428 5 I N 3.198 123.890 120.570 0.204 0.000 2.569 5 I HA 0.328 4.498 4.170 0.001 0.000 0.290 5 I C -1.122 175.125 176.117 0.217 0.000 1.088 5 I CA -0.782 60.642 61.300 0.206 0.000 1.047 5 I CB 2.030 40.089 38.000 0.099 0.000 1.237 5 I HN 0.590 nan 8.210 nan 0.000 0.421 6 H N 5.641 124.793 119.070 0.137 0.000 2.877 6 H HA 0.716 5.273 4.556 0.001 0.000 0.347 6 H C -1.775 173.587 175.328 0.058 0.000 1.042 6 H CA -0.475 55.626 56.048 0.089 0.000 1.276 6 H CB 2.055 31.889 29.762 0.119 0.000 1.681 6 H HN 0.756 nan 8.280 nan 0.000 0.521 7 A N 4.956 127.426 122.820 -0.582 0.000 2.311 7 A HA 0.777 5.098 4.320 0.001 0.000 0.334 7 A C -0.365 176.906 177.584 -0.521 0.000 1.139 7 A CA -0.776 51.012 52.037 -0.415 0.000 0.830 7 A CB 1.248 20.110 19.000 -0.230 0.000 1.234 7 A HN 0.887 nan 8.150 nan 0.000 0.483 8 R N 0.435 120.779 120.500 -0.261 0.000 2.764 8 R HA 0.607 4.947 4.340 0.001 0.000 0.270 8 R C -1.144 175.073 176.300 -0.139 0.000 1.014 8 R CA -0.730 55.271 56.100 -0.165 0.000 0.904 8 R CB 1.184 31.449 30.300 -0.058 0.000 1.236 8 R HN 0.634 nan 8.270 nan 0.000 0.466 9 E N 2.077 122.193 120.200 -0.140 0.000 2.227 9 E HA 0.397 4.747 4.350 0.001 0.000 0.282 9 E C -0.365 176.082 176.600 -0.256 0.000 1.015 9 E CA -0.702 55.566 56.400 -0.220 0.000 0.823 9 E CB 0.878 30.438 29.700 -0.235 0.000 1.081 9 E HN 0.484 nan 8.360 nan 0.000 0.396 10 I N -0.570 119.808 120.570 -0.319 0.000 3.516 10 I HA 0.586 4.756 4.170 0.001 0.000 0.302 10 I C -1.090 174.722 176.117 -0.508 0.000 1.143 10 I CA -1.257 59.883 61.300 -0.266 0.000 1.003 10 I CB 1.293 39.255 38.000 -0.063 0.000 1.347 10 I HN 0.276 nan 8.210 nan 0.000 0.486 11 F N 1.207 121.115 119.950 -0.070 0.000 2.508 11 F HA 0.433 4.960 4.527 0.001 0.000 0.325 11 F C -0.015 175.753 175.800 -0.054 0.000 1.090 11 F CA -0.456 57.496 58.000 -0.080 0.000 0.945 11 F CB 1.376 40.342 39.000 -0.057 0.000 1.156 11 F HN 0.594 nan 8.300 nan 0.000 0.463 12 D N -0.458 120.003 120.400 0.100 0.000 2.478 12 D HA 0.132 4.773 4.640 0.001 0.000 0.269 12 D C 1.099 177.441 176.300 0.069 0.000 1.232 12 D CA -0.348 53.683 54.000 0.052 0.000 1.059 12 D CB 0.281 41.082 40.800 0.002 0.000 1.104 12 D HN 0.396 nan 8.370 nan 0.000 0.566 13 S N -1.328 114.391 115.700 0.032 0.000 2.507 13 S HA -0.109 4.361 4.470 0.001 0.000 0.235 13 S C 1.442 176.056 174.600 0.023 0.000 0.988 13 S CA 0.385 58.600 58.200 0.026 0.000 0.944 13 S CB -0.379 62.827 63.200 0.010 0.000 0.762 13 S HN 0.492 nan 8.310 nan 0.000 0.526 14 R N 0.237 120.754 120.500 0.027 0.000 2.362 14 R HA 0.272 4.612 4.340 0.001 0.000 0.227 14 R C 1.229 177.564 176.300 0.060 0.000 0.905 14 R CA 0.414 56.532 56.100 0.030 0.000 1.067 14 R CB 0.167 30.478 30.300 0.017 0.000 1.078 14 R HN 0.567 nan 8.270 nan 0.000 0.516 15 G N 1.375 110.230 108.800 0.092 0.000 2.136 15 G HA2 -0.227 3.733 3.960 0.001 0.000 0.242 15 G HA3 -0.227 3.733 3.960 0.001 0.000 0.242 15 G C -0.420 174.643 174.900 0.272 0.000 0.989 15 G CA -0.242 44.945 45.100 0.145 0.000 0.682 15 G HN 0.243 nan 8.290 nan 0.000 0.522 16 N N 0.873 119.676 118.700 0.171 0.000 2.443 16 N HA 0.521 5.262 4.740 0.001 0.000 0.295 16 N C -2.674 172.777 175.510 -0.098 0.000 1.076 16 N CA -1.501 51.588 53.050 0.065 0.000 0.919 16 N CB 1.672 40.170 38.487 0.018 0.000 1.176 16 N HN 0.007 nan 8.380 nan 0.000 0.487 17 P HA 0.110 nan 4.420 nan 0.000 0.269 17 P C -0.195 176.909 177.300 -0.328 0.000 1.215 17 P CA 0.261 62.990 63.100 -0.619 0.000 0.780 17 P CB 0.715 31.951 31.700 -0.773 0.000 0.898 18 T N 0.549 114.918 114.554 -0.308 0.000 2.769 18 T HA 0.356 4.706 4.350 0.001 0.000 0.306 18 T C -1.259 173.337 174.700 -0.173 0.000 1.400 18 T CA -0.565 61.426 62.100 -0.182 0.000 1.007 18 T CB 0.660 69.458 68.868 -0.117 0.000 1.392 18 T HN -0.048 nan 8.240 nan 0.000 0.500 19 V N 2.676 122.518 119.914 -0.120 0.000 2.583 19 V HA 0.539 4.659 4.120 0.001 0.000 0.287 19 V C 0.255 176.293 176.094 -0.093 0.000 1.051 19 V CA -0.182 62.053 62.300 -0.108 0.000 1.010 19 V CB 1.204 32.978 31.823 -0.082 0.000 0.988 19 V HN 0.839 nan 8.190 nan 0.000 0.478 20 E N 3.559 123.702 120.200 -0.095 0.000 2.272 20 E HA 0.672 5.023 4.350 0.001 0.000 0.269 20 E C -1.937 174.617 176.600 -0.076 0.000 0.877 20 E CA -0.561 55.796 56.400 -0.071 0.000 0.755 20 E CB 2.310 31.977 29.700 -0.055 0.000 1.192 20 E HN 0.430 nan 8.360 nan 0.000 0.422 21 V N 3.550 123.430 119.914 -0.057 0.000 2.540 21 V HA 0.333 4.454 4.120 0.001 0.000 0.302 21 V C -0.997 175.084 176.094 -0.022 0.000 1.035 21 V CA -0.907 61.365 62.300 -0.048 0.000 0.873 21 V CB 1.934 33.730 31.823 -0.045 0.000 0.992 21 V HN 0.719 nan 8.190 nan 0.000 0.428 22 D N 3.878 124.286 120.400 0.012 0.000 2.256 22 D HA 0.608 5.249 4.640 0.001 0.000 0.240 22 D C -0.677 175.626 176.300 0.006 0.000 1.062 22 D CA -0.009 53.972 54.000 -0.030 0.000 0.832 22 D CB 2.194 43.033 40.800 0.066 0.000 1.135 22 D HN 0.443 nan 8.370 nan 0.000 0.484 23 L N 2.907 124.069 121.223 -0.101 0.000 2.385 23 L HA 0.561 4.902 4.340 0.001 0.000 0.273 23 L C -1.544 175.315 176.870 -0.019 0.000 0.990 23 L CA -0.681 54.199 54.840 0.066 0.000 0.821 23 L CB 0.920 43.046 42.059 0.112 0.000 1.279 23 L HN 0.147 nan 8.230 nan 0.000 0.412 24 F N 2.323 122.357 119.950 0.139 0.000 2.469 24 F HA 0.739 5.266 4.527 0.001 0.000 0.332 24 F C 0.603 176.496 175.800 0.155 0.000 1.103 24 F CA -0.348 57.728 58.000 0.127 0.000 0.979 24 F CB 2.258 41.287 39.000 0.049 0.000 1.137 24 F HN 0.512 nan 8.300 nan 0.000 0.463 25 T N -2.903 111.875 114.554 0.374 0.000 2.804 25 T HA 0.310 4.660 4.350 0.001 0.000 0.290 25 T C 0.826 175.658 174.700 0.220 0.000 1.099 25 T CA -0.096 62.160 62.100 0.261 0.000 1.011 25 T CB 1.154 70.167 68.868 0.241 0.000 1.291 25 T HN 0.493 nan 8.240 nan 0.000 0.523 26 S N -0.095 115.693 115.700 0.147 0.000 2.474 26 S HA -0.045 4.426 4.470 0.001 0.000 0.235 26 S C 1.415 176.083 174.600 0.114 0.000 0.997 26 S CA 0.210 58.475 58.200 0.108 0.000 0.949 26 S CB -0.530 62.712 63.200 0.070 0.000 0.766 26 S HN 0.618 nan 8.310 nan 0.000 0.517 27 K N 1.461 121.961 120.400 0.167 0.000 2.418 27 K HA 0.333 4.654 4.320 0.001 0.000 0.195 27 K C 1.315 177.980 176.600 0.109 0.000 1.035 27 K CA 0.719 57.109 56.287 0.173 0.000 1.003 27 K CB -0.151 32.508 32.500 0.265 0.000 0.793 27 K HN 0.587 nan 8.250 nan 0.000 0.494 28 G N 1.065 109.907 108.800 0.071 0.000 2.270 28 G HA2 -0.051 3.910 3.960 0.001 0.000 0.268 28 G HA3 -0.051 3.910 3.960 0.001 0.000 0.268 28 G C -1.981 172.631 174.900 -0.480 0.000 1.312 28 G CA -0.648 44.348 45.100 -0.173 0.000 1.050 28 G HN 0.096 nan 8.290 nan 0.000 0.474 29 L N 0.178 120.934 121.223 -0.778 0.000 2.289 29 L HA 0.907 5.247 4.340 0.001 0.000 0.285 29 L C -1.230 174.898 176.870 -1.236 0.000 1.049 29 L CA -1.110 53.106 54.840 -1.038 0.000 0.804 29 L CB 0.690 42.261 42.059 -0.813 0.000 1.195 29 L HN 0.450 nan 8.230 nan 0.000 0.428 30 F N 4.517 124.264 119.950 -0.339 0.000 2.493 30 F HA 0.632 5.160 4.527 0.001 0.000 0.329 30 F C 0.075 175.768 175.800 -0.179 0.000 1.126 30 F CA -0.565 57.325 58.000 -0.184 0.000 0.937 30 F CB 1.577 40.506 39.000 -0.118 0.000 1.146 30 F HN 0.513 nan 8.300 nan 0.000 0.442 31 R N 2.241 122.740 120.500 -0.002 0.000 2.599 31 R HA 0.936 5.276 4.340 0.001 0.000 0.295 31 R C -1.687 174.625 176.300 0.020 0.000 0.963 31 R CA -0.625 55.462 56.100 -0.021 0.000 0.883 31 R CB 1.748 32.014 30.300 -0.057 0.000 1.171 31 R HN 0.842 nan 8.270 nan 0.000 0.450 32 A N 2.339 125.158 122.820 -0.002 0.000 2.539 32 A HA 0.842 5.163 4.320 0.001 0.000 0.296 32 A C -1.661 175.904 177.584 -0.032 0.000 1.073 32 A CA -0.489 51.542 52.037 -0.010 0.000 0.700 32 A CB 1.953 20.927 19.000 -0.045 0.000 1.296 32 A HN 0.859 nan 8.150 nan 0.000 0.405 33 A N 0.333 123.135 122.820 -0.030 0.000 2.423 33 A HA 0.791 5.112 4.320 0.001 0.000 0.304 33 A C -0.973 176.583 177.584 -0.048 0.000 1.104 33 A CA -0.539 51.475 52.037 -0.039 0.000 0.757 33 A CB 1.380 20.366 19.000 -0.023 0.000 1.313 33 A HN 1.394 nan 8.150 nan 0.000 0.423 34 V N 2.876 122.758 119.914 -0.054 0.000 2.483 34 V HA 0.502 4.623 4.120 0.001 0.000 0.295 34 V C -1.989 174.081 176.094 -0.040 0.000 1.035 34 V CA -1.323 60.946 62.300 -0.052 0.000 0.896 34 V CB 1.451 33.240 31.823 -0.056 0.000 0.986 34 V HN 0.880 nan 8.190 nan 0.000 0.447 35 P HA 0.353 nan 4.420 nan 0.000 0.279 35 P C -0.813 176.466 177.300 -0.034 0.000 1.276 35 P CA -0.480 62.604 63.100 -0.027 0.000 0.801 35 P CB 1.621 33.314 31.700 -0.012 0.000 1.127 36 S N -0.762 114.912 115.700 -0.042 0.000 2.614 36 S HA 0.600 5.071 4.470 0.001 0.000 0.275 36 S C -0.231 174.340 174.600 -0.048 0.000 1.161 36 S CA -0.618 57.560 58.200 -0.038 0.000 0.969 36 S CB 0.370 63.548 63.200 -0.036 0.000 1.059 36 S HN 0.641 nan 8.310 nan 0.000 0.482 37 G N 1.916 110.697 108.800 -0.031 0.000 2.528 37 G HA2 0.621 4.582 3.960 0.001 0.000 0.289 37 G HA3 0.621 4.582 3.960 0.001 0.000 0.289 37 G C 0.767 175.670 174.900 0.005 0.000 1.192 37 G CA -0.091 44.994 45.100 -0.024 0.000 0.921 37 G HN 1.068 nan 8.290 nan 0.000 0.512 38 A N -0.261 122.588 122.820 0.049 0.000 1.969 38 A HA 0.335 4.656 4.320 0.001 0.000 0.205 38 A C 1.665 179.316 177.584 0.112 0.000 1.364 38 A CA 1.126 53.219 52.037 0.093 0.000 0.756 38 A CB -0.208 18.882 19.000 0.150 0.000 0.988 38 A HN 1.190 nan 8.150 nan 0.000 0.490 39 S N 1.992 117.781 115.700 0.148 0.000 3.489 39 S HA 0.398 4.868 4.470 0.001 0.000 0.227 39 S C -0.004 174.619 174.600 0.038 0.000 1.360 39 S CA 0.046 58.290 58.200 0.074 0.000 0.934 39 S CB -0.705 62.518 63.200 0.038 0.000 1.410 39 S HN 0.539 nan 8.310 nan 0.000 0.483 40 T N 0.314 114.881 114.554 0.022 0.000 2.771 40 T HA 0.637 4.987 4.350 0.001 0.000 0.291 40 T C 0.730 175.414 174.700 -0.026 0.000 0.954 40 T CA -0.611 61.491 62.100 0.004 0.000 1.045 40 T CB 1.046 69.917 68.868 0.004 0.000 0.917 40 T HN 0.579 nan 8.240 nan 0.000 0.484 41 G N 2.277 111.059 108.800 -0.029 0.000 2.544 41 G HA2 0.364 4.325 3.960 0.001 0.000 0.242 41 G HA3 0.364 4.325 3.960 0.001 0.000 0.242 41 G C 1.194 176.020 174.900 -0.123 0.000 1.247 41 G CA -0.808 44.252 45.100 -0.066 0.000 0.840 41 G HN 1.046 nan 8.290 nan 0.000 0.578 42 I N -1.068 119.341 120.570 -0.268 0.000 2.700 42 I HA -0.103 4.068 4.170 0.001 0.000 0.261 42 I C 1.162 177.032 176.117 -0.412 0.000 1.219 42 I CA 1.056 62.132 61.300 -0.374 0.000 1.463 42 I CB -0.257 37.427 38.000 -0.526 0.000 1.092 42 I HN 0.523 nan 8.210 nan 0.000 0.452 43 Y N 1.814 122.109 120.300 -0.009 0.000 2.466 43 Y HA 0.297 4.848 4.550 0.001 0.000 0.272 43 Y C 0.923 176.821 175.900 -0.003 0.000 1.169 43 Y CA -0.557 57.542 58.100 -0.002 0.000 1.285 43 Y CB -0.060 38.402 38.460 0.003 0.000 1.078 43 Y HN 0.212 nan 8.280 nan 0.000 0.523 44 E N 1.227 121.474 120.200 0.080 0.000 2.398 44 E HA 0.286 4.636 4.350 0.001 0.000 0.263 44 E C 0.186 176.811 176.600 0.041 0.000 1.046 44 E CA -0.353 56.080 56.400 0.055 0.000 0.908 44 E CB 0.799 30.514 29.700 0.025 0.000 0.963 44 E HN 0.267 nan 8.360 nan 0.000 0.431 45 A N 2.453 125.293 122.820 0.034 0.000 2.507 45 A HA 0.029 4.350 4.320 0.001 0.000 0.235 45 A C -0.106 177.486 177.584 0.013 0.000 1.070 45 A CA -0.322 51.727 52.037 0.020 0.000 0.768 45 A CB 0.142 19.150 19.000 0.013 0.000 1.011 45 A HN 0.527 nan 8.150 nan 0.000 0.502 46 L N 1.155 122.382 121.223 0.008 0.000 2.477 46 L HA 0.154 4.494 4.340 0.001 0.000 0.272 46 L C 0.688 177.566 176.870 0.014 0.000 1.157 46 L CA 0.451 55.296 54.840 0.008 0.000 0.889 46 L CB 0.263 42.325 42.059 0.006 0.000 1.158 46 L HN 0.760 nan 8.230 nan 0.000 0.473 47 E N 5.164 125.371 120.200 0.012 0.000 2.089 47 E HA 0.215 4.566 4.350 0.001 0.000 0.284 47 E C -1.119 175.493 176.600 0.019 0.000 1.023 47 E CA -0.843 55.564 56.400 0.011 0.000 0.819 47 E CB 0.927 30.629 29.700 0.003 0.000 1.076 47 E HN 0.618 nan 8.360 nan 0.000 0.396 48 L N 5.853 127.096 121.223 0.033 0.000 2.278 48 L HA 0.313 4.653 4.340 0.001 0.000 0.287 48 L C -0.685 176.205 176.870 0.033 0.000 1.072 48 L CA -0.049 54.821 54.840 0.049 0.000 0.819 48 L CB 0.416 42.534 42.059 0.099 0.000 1.176 48 L HN 0.503 nan 8.230 nan 0.000 0.435 49 R N 3.065 123.582 120.500 0.028 0.000 2.787 49 R HA 0.301 4.642 4.340 0.001 0.000 0.271 49 R C 0.230 176.546 176.300 0.027 0.000 0.993 49 R CA -0.721 55.390 56.100 0.018 0.000 0.993 49 R CB 1.241 31.553 30.300 0.020 0.000 1.155 49 R HN 0.590 nan 8.270 nan 0.000 0.486 50 D N 1.083 121.498 120.400 0.024 0.000 2.183 50 D HA -0.075 4.565 4.640 0.001 0.000 0.203 50 D C -0.065 176.255 176.300 0.033 0.000 0.969 50 D CA 0.650 54.667 54.000 0.027 0.000 0.842 50 D CB 0.134 40.953 40.800 0.031 0.000 0.957 50 D HN 0.439 nan 8.370 nan 0.000 0.484 51 N N 1.293 120.016 118.700 0.039 0.000 2.747 51 N HA -0.184 4.557 4.740 0.001 0.000 0.249 51 N C -0.736 174.795 175.510 0.036 0.000 1.107 51 N CA 0.787 53.860 53.050 0.038 0.000 0.707 51 N CB -1.384 37.122 38.487 0.032 0.000 1.054 51 N HN 0.306 nan 8.380 nan 0.000 0.555 52 D N 0.652 121.077 120.400 0.042 0.000 2.456 52 D HA 0.227 4.868 4.640 0.001 0.000 0.219 52 D C 0.944 177.266 176.300 0.036 0.000 1.126 52 D CA -0.373 53.647 54.000 0.034 0.000 0.890 52 D CB 0.525 41.345 40.800 0.032 0.000 1.025 52 D HN 0.080 nan 8.370 nan 0.000 0.511 53 K N 0.813 121.231 120.400 0.029 0.000 2.362 53 K HA -0.130 4.191 4.320 0.001 0.000 0.202 53 K C 1.803 178.413 176.600 0.016 0.000 1.045 53 K CA 1.597 57.901 56.287 0.028 0.000 0.936 53 K CB 0.037 32.551 32.500 0.024 0.000 0.747 53 K HN 0.502 nan 8.250 nan 0.000 0.467 54 T N -2.089 112.468 114.554 0.004 0.000 3.081 54 T HA 0.009 4.360 4.350 0.001 0.000 0.255 54 T C 0.727 175.399 174.700 -0.047 0.000 1.113 54 T CA -0.102 61.989 62.100 -0.016 0.000 1.082 54 T CB 0.097 68.954 68.868 -0.017 0.000 0.939 54 T HN -0.001 nan 8.240 nan 0.000 0.506 55 R N -0.146 120.334 120.500 -0.032 0.000 2.409 55 R HA 0.387 4.728 4.340 0.001 0.000 0.313 55 R C -0.983 175.327 176.300 0.017 0.000 0.953 55 R CA -0.873 55.168 56.100 -0.098 0.000 0.849 55 R CB 0.217 30.493 30.300 -0.040 0.000 1.171 55 R HN 0.358 nan 8.270 nan 0.000 0.458 56 Y N 5.221 125.550 120.300 0.048 0.000 3.721 56 Y HA -0.342 4.208 4.550 0.001 0.000 0.218 56 Y C 0.341 176.268 175.900 0.046 0.000 1.188 56 Y CA 0.790 58.927 58.100 0.062 0.000 1.607 56 Y CB -0.860 37.636 38.460 0.060 0.000 1.496 56 Y HN 0.721 nan 8.280 nan 0.000 0.626 57 M N -2.196 117.477 119.600 0.123 0.000 2.682 57 M HA -0.306 4.175 4.480 0.001 0.000 0.196 57 M C 1.241 177.595 176.300 0.089 0.000 0.542 57 M CA 1.722 57.076 55.300 0.090 0.000 0.593 57 M CB -2.297 30.360 32.600 0.094 0.000 2.183 57 M HN 1.408 nan 8.290 nan 0.000 0.663 58 G N -0.152 108.707 108.800 0.098 0.000 2.176 58 G HA2 -0.297 3.663 3.960 0.001 0.000 0.253 58 G HA3 -0.297 3.663 3.960 0.001 0.000 0.253 58 G C 0.613 175.565 174.900 0.085 0.000 0.979 58 G CA 0.599 45.746 45.100 0.080 0.000 0.641 58 G HN 0.549 nan 8.290 nan 0.000 0.530 59 K N 0.801 121.271 120.400 0.118 0.000 2.446 59 K HA 0.365 4.685 4.320 0.001 0.000 0.203 59 K C 1.563 178.174 176.600 0.018 0.000 1.027 59 K CA 0.147 56.474 56.287 0.067 0.000 1.166 59 K CB 0.644 33.178 32.500 0.057 0.000 0.869 59 K HN 0.399 nan 8.250 nan 0.000 0.504 60 G N 0.753 109.604 108.800 0.086 0.000 2.636 60 G HA2 0.171 4.131 3.960 0.001 0.000 0.246 60 G HA3 0.171 4.131 3.960 0.001 0.000 0.246 60 G C 0.540 175.412 174.900 -0.046 0.000 1.216 60 G CA -0.374 44.735 45.100 0.016 0.000 0.854 60 G HN 0.123 nan 8.290 nan 0.000 0.572 61 V N -1.293 118.559 119.914 -0.103 0.000 2.909 61 V HA 0.248 4.369 4.120 0.001 0.000 0.362 61 V C 1.600 177.643 176.094 -0.085 0.000 1.356 61 V CA 0.510 62.759 62.300 -0.085 0.000 1.195 61 V CB -0.143 31.614 31.823 -0.109 0.000 1.256 61 V HN 0.822 nan 8.190 nan 0.000 0.567 62 S N 0.363 116.023 115.700 -0.067 0.000 2.419 62 S HA -0.143 4.328 4.470 0.001 0.000 0.233 62 S C 1.725 176.260 174.600 -0.108 0.000 1.016 62 S CA 1.414 59.570 58.200 -0.073 0.000 0.974 62 S CB -0.393 62.786 63.200 -0.035 0.000 0.786 62 S HN 0.702 nan 8.310 nan 0.000 0.492 63 K N 1.464 121.796 120.400 -0.112 0.000 2.062 63 K HA 0.163 4.484 4.320 0.001 0.000 0.205 63 K C 2.591 179.004 176.600 -0.312 0.000 1.051 63 K CA 1.072 57.225 56.287 -0.222 0.000 0.941 63 K CB -0.502 31.918 32.500 -0.134 0.000 0.719 63 K HN 0.472 nan 8.250 nan 0.000 0.440 64 A N 1.031 123.801 122.820 -0.083 0.000 1.877 64 A HA -0.121 4.199 4.320 0.001 0.000 0.216 64 A C 2.354 179.918 177.584 -0.034 0.000 1.186 64 A CA 1.374 53.439 52.037 0.047 0.000 0.620 64 A CB -0.703 18.324 19.000 0.045 0.000 0.822 64 A HN 0.065 nan 8.150 nan 0.000 0.443 65 V N 0.123 119.982 119.914 -0.092 0.000 2.407 65 V HA -0.274 3.846 4.120 0.001 0.000 0.248 65 V C 2.522 178.540 176.094 -0.127 0.000 1.055 65 V CA 2.346 64.576 62.300 -0.115 0.000 1.049 65 V CB -0.670 31.075 31.823 -0.129 0.000 0.662 65 V HN 0.786 nan 8.190 nan 0.000 0.455 66 E N -0.867 119.238 120.200 -0.159 0.000 2.106 66 E HA -0.242 4.109 4.350 0.001 0.000 0.192 66 E C 2.224 178.738 176.600 -0.144 0.000 0.984 66 E CA 1.043 57.346 56.400 -0.161 0.000 0.806 66 E CB -0.077 29.502 29.700 -0.201 0.000 0.750 66 E HN 0.681 nan 8.360 nan 0.000 0.458 67 H N 0.282 119.297 119.070 -0.092 0.000 2.422 67 H HA -0.122 4.434 4.556 0.001 0.000 0.298 67 H C 2.193 177.348 175.328 -0.289 0.000 1.098 67 H CA 1.369 57.312 56.048 -0.175 0.000 1.315 67 H CB -0.110 29.575 29.762 -0.129 0.000 1.382 67 H HN 0.308 nan 8.280 nan 0.000 0.523 68 I N 0.573 121.086 120.570 -0.095 0.000 2.235 68 I HA -0.213 3.957 4.170 0.001 0.000 0.241 68 I C 2.085 178.139 176.117 -0.106 0.000 1.085 68 I CA 0.757 61.977 61.300 -0.134 0.000 1.378 68 I CB -0.128 37.808 38.000 -0.107 0.000 1.076 68 I HN 0.121 nan 8.210 nan 0.000 0.415 69 N N 1.135 119.782 118.700 -0.088 0.000 2.188 69 N HA -0.136 4.604 4.740 0.001 0.000 0.184 69 N C 1.582 177.073 175.510 -0.032 0.000 1.018 69 N CA 1.270 54.291 53.050 -0.048 0.000 0.858 69 N CB -0.127 38.336 38.487 -0.039 0.000 0.989 69 N HN 0.393 nan 8.380 nan 0.000 0.426 70 K N -0.652 119.721 120.400 -0.044 0.000 2.361 70 K HA 0.172 4.493 4.320 0.001 0.000 0.194 70 K C 0.813 177.392 176.600 -0.033 0.000 1.032 70 K CA 0.530 56.801 56.287 -0.026 0.000 1.048 70 K CB 0.752 33.244 32.500 -0.014 0.000 0.842 70 K HN 0.106 nan 8.250 nan 0.000 0.526 71 T N 0.304 114.808 114.554 -0.084 0.000 3.321 71 T HA 0.179 4.530 4.350 0.001 0.000 0.251 71 T C 1.814 176.414 174.700 -0.167 0.000 0.999 71 T CA -0.129 61.899 62.100 -0.121 0.000 1.186 71 T CB 0.006 68.762 68.868 -0.185 0.000 1.163 71 T HN -0.074 nan 8.240 nan 0.000 0.399 72 I N 2.258 122.657 120.570 -0.285 0.000 2.179 72 I HA -0.141 4.030 4.170 0.001 0.000 0.242 72 I C 2.973 179.033 176.117 -0.096 0.000 1.088 72 I CA 1.352 62.519 61.300 -0.221 0.000 1.357 72 I CB -0.497 37.337 38.000 -0.276 0.000 1.051 72 I HN 0.253 nan 8.210 nan 0.000 0.409 73 A N 1.800 124.576 122.820 -0.075 0.000 1.859 73 A HA -0.152 4.169 4.320 0.001 0.000 0.217 73 A C 0.193 177.771 177.584 -0.009 0.000 1.198 73 A CA 2.145 54.169 52.037 -0.022 0.000 0.629 73 A CB -2.167 16.832 19.000 -0.002 0.000 0.830 73 A HN 0.306 nan 8.150 nan 0.000 0.446 74 P HA -0.107 nan 4.420 nan 0.000 0.218 74 P C 1.532 178.830 177.300 -0.002 0.000 1.149 74 P CA 1.850 64.947 63.100 -0.004 0.000 0.817 74 P CB -0.152 31.546 31.700 -0.005 0.000 0.785 75 A N 0.538 123.353 122.820 -0.009 0.000 1.873 75 A HA -0.113 4.208 4.320 0.001 0.000 0.215 75 A C 2.449 180.037 177.584 0.006 0.000 1.186 75 A CA 1.299 53.337 52.037 0.002 0.000 0.616 75 A CB -1.530 17.472 19.000 0.004 0.000 0.823 75 A HN 0.102 nan 8.150 nan 0.000 0.442 76 L N -0.445 120.779 121.223 0.002 0.000 2.093 76 L HA -0.135 4.206 4.340 0.001 0.000 0.208 76 L C 2.480 179.359 176.870 0.016 0.000 1.085 76 L CA 0.964 55.810 54.840 0.010 0.000 0.755 76 L CB -0.612 41.452 42.059 0.008 0.000 0.904 76 L HN 0.239 nan 8.230 nan 0.000 0.435 77 V N -0.822 119.103 119.914 0.017 0.000 2.515 77 V HA -0.225 3.896 4.120 0.001 0.000 0.250 77 V C 2.547 178.651 176.094 0.015 0.000 1.058 77 V CA 1.803 64.116 62.300 0.022 0.000 1.064 77 V CB -0.105 31.731 31.823 0.022 0.000 0.675 77 V HN 0.374 nan 8.190 nan 0.000 0.461 78 S N -0.296 115.411 115.700 0.012 0.000 2.368 78 S HA -0.129 4.341 4.470 0.001 0.000 0.224 78 S C 1.917 176.523 174.600 0.010 0.000 1.029 78 S CA 0.947 59.153 58.200 0.010 0.000 0.988 78 S CB -0.231 62.974 63.200 0.009 0.000 0.838 78 S HN 0.508 nan 8.310 nan 0.000 0.462 79 K N 1.347 121.754 120.400 0.012 0.000 2.442 79 K HA 0.025 4.346 4.320 0.001 0.000 0.198 79 K C 0.083 176.690 176.600 0.011 0.000 1.044 79 K CA 0.387 56.681 56.287 0.011 0.000 0.948 79 K CB -0.256 32.252 32.500 0.012 0.000 0.762 79 K HN 0.375 nan 8.250 nan 0.000 0.472 80 K N 0.869 121.277 120.400 0.013 0.000 3.148 80 K HA -0.175 4.146 4.320 0.001 0.000 0.267 80 K C -0.426 176.181 176.600 0.012 0.000 0.996 80 K CA 0.180 56.476 56.287 0.014 0.000 0.737 80 K CB -1.784 30.723 32.500 0.012 0.000 1.308 80 K HN 0.165 nan 8.250 nan 0.000 0.470 81 L N 0.564 121.794 121.223 0.013 0.000 2.395 81 L HA 0.147 4.488 4.340 0.001 0.000 0.269 81 L C 0.779 177.653 176.870 0.007 0.000 1.133 81 L CA -0.607 54.239 54.840 0.010 0.000 0.812 81 L CB 0.715 42.780 42.059 0.010 0.000 1.125 81 L HN 0.195 nan 8.230 nan 0.000 0.452 82 N N 0.249 118.951 118.700 0.003 0.000 2.488 82 N HA 0.100 4.841 4.740 0.001 0.000 0.274 82 N C 0.913 176.417 175.510 -0.010 0.000 1.111 82 N CA -0.438 52.610 53.050 -0.004 0.000 0.974 82 N CB 1.421 39.905 38.487 -0.005 0.000 1.089 82 N HN 0.424 nan 8.380 nan 0.000 0.465 83 V N 0.865 120.761 119.914 -0.029 0.000 2.688 83 V HA -0.219 3.902 4.120 0.001 0.000 0.256 83 V C 1.824 177.899 176.094 -0.033 0.000 1.084 83 V CA 2.125 64.394 62.300 -0.050 0.000 1.103 83 V CB -1.792 29.959 31.823 -0.120 0.000 0.688 83 V HN 0.867 nan 8.190 nan 0.000 0.480 84 T N -1.651 112.889 114.554 -0.024 0.000 3.085 84 T HA 0.018 4.369 4.350 0.001 0.000 0.263 84 T C 0.949 175.702 174.700 0.088 0.000 1.127 84 T CA 0.724 62.854 62.100 0.050 0.000 1.103 84 T CB -0.603 68.282 68.868 0.028 0.000 0.921 84 T HN 0.696 nan 8.240 nan 0.000 0.510 85 E N 1.475 121.698 120.200 0.039 0.000 2.261 85 E HA 0.134 4.484 4.350 0.001 0.000 0.308 85 E C 1.116 177.730 176.600 0.023 0.000 1.400 85 E CA -0.394 56.022 56.400 0.027 0.000 1.542 85 E CB 0.387 30.095 29.700 0.013 0.000 1.369 85 E HN 0.384 nan 8.360 nan 0.000 0.493 86 Q N 1.612 121.433 119.800 0.034 0.000 2.062 86 Q HA -0.288 4.052 4.340 0.001 0.000 0.209 86 Q C 1.846 177.848 176.000 0.004 0.000 0.996 86 Q CA 2.078 57.894 55.803 0.021 0.000 0.859 86 Q CB 0.058 28.801 28.738 0.010 0.000 0.920 86 Q HN 0.504 nan 8.270 nan 0.000 0.415 87 E N -0.483 119.715 120.200 -0.003 0.000 2.085 87 E HA -0.221 4.130 4.350 0.001 0.000 0.194 87 E C 1.778 178.376 176.600 -0.002 0.000 0.994 87 E CA 1.328 57.724 56.400 -0.007 0.000 0.801 87 E CB 0.010 29.703 29.700 -0.012 0.000 0.743 87 E HN 0.295 nan 8.360 nan 0.000 0.453 88 K N 0.058 120.459 120.400 0.001 0.000 2.057 88 K HA -0.124 4.197 4.320 0.001 0.000 0.207 88 K C 2.223 178.826 176.600 0.007 0.000 1.049 88 K CA 1.414 57.702 56.287 0.003 0.000 0.931 88 K CB -0.125 32.377 32.500 0.004 0.000 0.714 88 K HN 0.240 nan 8.250 nan 0.000 0.440 89 I N 1.362 121.936 120.570 0.008 0.000 2.202 89 I HA -0.272 3.898 4.170 0.001 0.000 0.242 89 I C 1.805 177.929 176.117 0.011 0.000 1.091 89 I CA 1.186 62.492 61.300 0.010 0.000 1.368 89 I CB -0.267 37.738 38.000 0.008 0.000 1.058 89 I HN 0.119 nan 8.210 nan 0.000 0.410 90 D N 1.123 121.527 120.400 0.006 0.000 2.117 90 D HA -0.161 4.479 4.640 0.001 0.000 0.197 90 D C 2.181 178.488 176.300 0.011 0.000 0.987 90 D CA 1.230 55.233 54.000 0.006 0.000 0.829 90 D CB -0.165 40.633 40.800 -0.003 0.000 0.961 90 D HN 0.304 nan 8.370 nan 0.000 0.460 91 K N 0.393 120.797 120.400 0.006 0.000 2.097 91 K HA -0.063 4.257 4.320 0.001 0.000 0.206 91 K C 2.276 178.884 176.600 0.014 0.000 1.049 91 K CA 0.264 56.554 56.287 0.004 0.000 0.933 91 K CB -0.146 32.353 32.500 -0.001 0.000 0.717 91 K HN 0.159 nan 8.250 nan 0.000 0.442 92 L N 0.917 122.152 121.223 0.020 0.000 2.012 92 L HA -0.220 4.121 4.340 0.001 0.000 0.210 92 L C 2.421 179.325 176.870 0.056 0.000 1.073 92 L CA 1.448 56.307 54.840 0.031 0.000 0.748 92 L CB -0.145 41.931 42.059 0.029 0.000 0.891 92 L HN 0.315 nan 8.230 nan 0.000 0.431 93 M N -0.844 118.795 119.600 0.065 0.000 2.159 93 M HA -0.255 4.225 4.480 0.001 0.000 0.263 93 M C 2.185 178.552 176.300 0.113 0.000 1.063 93 M CA 1.740 57.114 55.300 0.123 0.000 1.110 93 M CB -0.358 32.302 32.600 0.099 0.000 1.374 93 M HN 0.254 nan 8.290 nan 0.000 0.411 94 I N 0.124 120.721 120.570 0.045 0.000 2.315 94 I HA -0.258 3.913 4.170 0.001 0.000 0.248 94 I C 2.211 178.312 176.117 -0.026 0.000 1.117 94 I CA 1.384 62.684 61.300 0.001 0.000 1.404 94 I CB -0.260 37.735 38.000 -0.008 0.000 1.071 94 I HN 0.320 nan 8.210 nan 0.000 0.419 95 E N 0.303 120.500 120.200 -0.005 0.000 2.072 95 E HA -0.206 4.145 4.350 0.001 0.000 0.191 95 E C 2.310 178.896 176.600 -0.022 0.000 0.985 95 E CA 1.219 57.609 56.400 -0.016 0.000 0.801 95 E CB -0.085 29.615 29.700 -0.000 0.000 0.750 95 E HN 0.442 nan 8.360 nan 0.000 0.452 96 M N 0.903 120.524 119.600 0.035 0.000 2.117 96 M HA -0.188 4.292 4.480 0.001 0.000 0.262 96 M C 2.225 178.430 176.300 -0.159 0.000 1.065 96 M CA 1.305 56.654 55.300 0.082 0.000 1.114 96 M CB -0.203 32.585 32.600 0.313 0.000 1.361 96 M HN 0.121 nan 8.290 nan 0.000 0.408 97 D N -0.404 119.782 120.400 -0.356 0.000 2.097 97 D HA -0.146 4.495 4.640 0.001 0.000 0.197 97 D C 1.532 177.573 176.300 -0.433 0.000 0.984 97 D CA 1.817 55.323 54.000 -0.823 0.000 0.826 97 D CB 0.046 40.489 40.800 -0.596 0.000 0.973 97 D HN 0.496 nan 8.370 nan 0.000 0.460 98 G N 0.536 109.196 108.800 -0.234 0.000 2.196 98 G HA2 -0.290 3.671 3.960 0.001 0.000 0.268 98 G HA3 -0.290 3.671 3.960 0.001 0.000 0.268 98 G C 0.607 175.425 174.900 -0.136 0.000 0.975 98 G CA 1.387 46.395 45.100 -0.153 0.000 0.648 98 G HN 0.720 nan 8.290 nan 0.000 0.538 99 T N -2.996 111.462 114.554 -0.161 0.000 2.952 99 T HA 0.698 5.048 4.350 0.001 0.000 0.286 99 T C 0.933 175.582 174.700 -0.085 0.000 1.024 99 T CA 0.416 62.446 62.100 -0.117 0.000 1.029 99 T CB 2.337 71.127 68.868 -0.130 0.000 1.094 99 T HN 0.063 nan 8.240 nan 0.000 0.515 100 E N 1.361 121.526 120.200 -0.057 0.000 2.077 100 E HA -0.108 4.243 4.350 0.001 0.000 0.193 100 E C 0.958 177.540 176.600 -0.029 0.000 0.989 100 E CA 1.720 58.098 56.400 -0.037 0.000 0.800 100 E CB -0.357 29.330 29.700 -0.022 0.000 0.746 100 E HN 0.802 nan 8.360 nan 0.000 0.452 101 N N -0.161 118.521 118.700 -0.029 0.000 2.328 101 N HA 0.181 4.921 4.740 0.001 0.000 0.247 101 N C -0.994 174.497 175.510 -0.031 0.000 1.165 101 N CA -0.064 52.977 53.050 -0.015 0.000 0.873 101 N CB 0.480 38.969 38.487 0.005 0.000 1.125 101 N HN 0.007 nan 8.380 nan 0.000 0.513 102 K N -0.195 120.168 120.400 -0.061 0.000 3.077 102 K HA -0.183 4.137 4.320 0.001 0.000 0.264 102 K C 0.361 176.911 176.600 -0.083 0.000 1.008 102 K CA 0.740 56.977 56.287 -0.085 0.000 0.740 102 K CB -1.884 30.596 32.500 -0.033 0.000 1.273 102 K HN 0.431 nan 8.250 nan 0.000 0.477 103 S N -0.916 114.727 115.700 -0.095 0.000 2.593 103 S HA -0.019 4.452 4.470 0.001 0.000 0.217 103 S C 1.514 176.048 174.600 -0.111 0.000 0.966 103 S CA 0.503 58.661 58.200 -0.069 0.000 0.914 103 S CB 0.412 63.586 63.200 -0.044 0.000 0.776 103 S HN 0.486 nan 8.310 nan 0.000 0.523 104 K N 0.856 121.112 120.400 -0.240 0.000 2.128 104 K HA 0.233 4.554 4.320 0.001 0.000 0.202 104 K C 1.163 177.543 176.600 -0.367 0.000 1.050 104 K CA 0.867 56.956 56.287 -0.330 0.000 0.966 104 K CB -0.094 32.081 32.500 -0.542 0.000 0.759 104 K HN 0.494 nan 8.250 nan 0.000 0.454 105 F N 0.126 119.868 119.950 -0.347 0.000 2.622 105 F HA 0.296 4.824 4.527 0.001 0.000 0.288 105 F C 0.741 176.467 175.800 -0.122 0.000 1.120 105 F CA -0.166 57.562 58.000 -0.453 0.000 1.423 105 F CB 1.147 40.012 39.000 -0.226 0.000 1.127 105 F HN 0.207 nan 8.300 nan 0.000 0.588 106 G N 0.763 109.619 108.800 0.094 0.000 2.788 106 G HA2 0.004 3.965 3.960 0.001 0.000 0.686 106 G HA3 0.004 3.965 3.960 0.001 0.000 0.686 106 G C 0.353 175.297 174.900 0.074 0.000 1.147 106 G CA -0.578 44.573 45.100 0.084 0.000 0.755 106 G HN 0.314 nan 8.290 nan 0.000 0.634 107 A N 1.665 124.508 122.820 0.038 0.000 2.015 107 A HA -0.037 4.284 4.320 0.001 0.000 0.219 107 A C 2.290 179.885 177.584 0.019 0.000 1.163 107 A CA 2.195 54.247 52.037 0.025 0.000 0.646 107 A CB -0.423 18.583 19.000 0.011 0.000 0.806 107 A HN 1.544 nan 8.150 nan 0.000 0.448 108 N N 1.074 119.785 118.700 0.019 0.000 2.244 108 N HA -0.013 4.727 4.740 0.001 0.000 0.183 108 N C 1.564 177.073 175.510 -0.000 0.000 1.016 108 N CA 1.665 54.715 53.050 -0.001 0.000 0.866 108 N CB -0.801 37.680 38.487 -0.009 0.000 0.980 108 N HN 0.359 nan 8.380 nan 0.000 0.430 109 A N 1.361 124.202 122.820 0.035 0.000 1.872 109 A HA 0.120 4.441 4.320 0.001 0.000 0.214 109 A C 2.393 179.982 177.584 0.009 0.000 1.187 109 A CA 0.789 52.842 52.037 0.026 0.000 0.614 109 A CB -0.672 18.378 19.000 0.085 0.000 0.826 109 A HN 0.231 nan 8.150 nan 0.000 0.442 110 I N -0.727 119.872 120.570 0.048 0.000 2.179 110 I HA -0.215 3.956 4.170 0.001 0.000 0.242 110 I C 2.431 178.542 176.117 -0.010 0.000 1.088 110 I CA 1.171 62.496 61.300 0.041 0.000 1.357 110 I CB -0.251 37.800 38.000 0.084 0.000 1.051 110 I HN 0.381 nan 8.210 nan 0.000 0.409 111 L N 1.224 122.433 121.223 -0.024 0.000 2.046 111 L HA -0.085 4.255 4.340 0.001 0.000 0.208 111 L C 2.350 179.161 176.870 -0.097 0.000 1.077 111 L CA 2.172 56.972 54.840 -0.067 0.000 0.747 111 L CB -1.225 40.794 42.059 -0.066 0.000 0.896 111 L HN 0.199 nan 8.230 nan 0.000 0.432 112 G N -0.985 107.770 108.800 -0.075 0.000 2.476 112 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 112 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 112 G C 1.503 176.355 174.900 -0.080 0.000 1.164 112 G CA 1.268 46.319 45.100 -0.083 0.000 0.768 112 G HN 0.352 nan 8.290 nan 0.000 0.560 113 V N 0.460 120.336 119.914 -0.062 0.000 2.379 113 V HA -0.141 3.979 4.120 0.001 0.000 0.245 113 V C 2.969 179.028 176.094 -0.058 0.000 1.044 113 V CA 2.038 64.309 62.300 -0.048 0.000 1.036 113 V CB -0.372 31.428 31.823 -0.038 0.000 0.664 113 V HN 0.463 nan 8.190 nan 0.000 0.453 114 S N -0.098 115.560 115.700 -0.071 0.000 2.365 114 S HA -0.208 4.263 4.470 0.001 0.000 0.225 114 S C 1.940 176.457 174.600 -0.139 0.000 1.039 114 S CA 1.987 60.137 58.200 -0.084 0.000 1.033 114 S CB -0.361 62.787 63.200 -0.087 0.000 0.887 114 S HN 0.501 nan 8.310 nan 0.000 0.447 115 L N 0.876 121.958 121.223 -0.235 0.000 2.017 115 L HA -0.083 4.257 4.340 0.001 0.000 0.208 115 L C 2.921 179.691 176.870 -0.166 0.000 1.073 115 L CA 1.315 55.917 54.840 -0.397 0.000 0.745 115 L CB -0.725 41.035 42.059 -0.499 0.000 0.894 115 L HN 0.398 nan 8.230 nan 0.000 0.432 116 A N -0.446 122.322 122.820 -0.086 0.000 1.933 116 A HA -0.128 4.192 4.320 0.001 0.000 0.218 116 A C 2.358 179.933 177.584 -0.015 0.000 1.175 116 A CA 1.584 53.618 52.037 -0.005 0.000 0.628 116 A CB -0.744 18.261 19.000 0.008 0.000 0.814 116 A HN 0.196 nan 8.150 nan 0.000 0.444 117 V N -1.212 118.681 119.914 -0.034 0.000 2.358 117 V HA -0.289 3.831 4.120 0.001 0.000 0.246 117 V C 2.662 178.729 176.094 -0.045 0.000 1.047 117 V CA 1.914 64.188 62.300 -0.045 0.000 1.035 117 V CB -0.912 30.898 31.823 -0.021 0.000 0.658 117 V HN 0.792 nan 8.190 nan 0.000 0.452 118 C N 0.278 119.593 119.300 0.026 0.000 2.429 118 C HA -0.175 4.286 4.460 0.001 0.000 0.277 118 C C 2.839 177.896 174.990 0.112 0.000 1.262 118 C CA 1.435 60.548 59.018 0.158 0.000 1.733 118 C CB -1.004 26.897 27.740 0.269 0.000 2.010 118 C HN 0.560 nan 8.230 nan 0.000 0.483 119 K N 0.628 121.070 120.400 0.071 0.000 2.097 119 K HA -0.073 4.247 4.320 0.001 0.000 0.206 119 K C 2.237 178.599 176.600 -0.397 0.000 1.049 119 K CA 1.536 57.822 56.287 -0.002 0.000 0.933 119 K CB -0.326 32.258 32.500 0.141 0.000 0.717 119 K HN 0.565 nan 8.250 nan 0.000 0.442 120 A N 1.258 123.659 122.820 -0.699 0.000 1.930 120 A HA -0.049 4.272 4.320 0.001 0.000 0.217 120 A C 2.408 179.522 177.584 -0.783 0.000 1.175 120 A CA 1.696 52.858 52.037 -1.460 0.000 0.627 120 A CB -1.013 17.403 19.000 -0.973 0.000 0.815 120 A HN 0.411 nan 8.150 nan 0.000 0.443 121 G N -0.355 108.152 108.800 -0.488 0.000 2.418 121 G HA2 0.004 3.964 3.960 0.001 0.000 0.217 121 G HA3 0.004 3.964 3.960 0.001 0.000 0.217 121 G C 1.730 176.148 174.900 -0.803 0.000 1.158 121 G CA 1.409 46.199 45.100 -0.517 0.000 0.771 121 G HN 0.746 nan 8.290 nan 0.000 0.545 122 A N 0.194 122.549 122.820 -0.774 0.000 1.877 122 A HA 0.055 4.376 4.320 0.001 0.000 0.216 122 A C 2.575 179.960 177.584 -0.331 0.000 1.186 122 A CA 1.876 53.584 52.037 -0.549 0.000 0.620 122 A CB -0.720 18.130 19.000 -0.250 0.000 0.822 122 A HN 0.266 nan 8.150 nan 0.000 0.443 123 V N 0.080 119.823 119.914 -0.286 0.000 2.515 123 V HA -0.206 3.915 4.120 0.001 0.000 0.250 123 V C 2.521 178.534 176.094 -0.136 0.000 1.058 123 V CA 2.269 64.490 62.300 -0.132 0.000 1.064 123 V CB -0.672 31.183 31.823 0.054 0.000 0.675 123 V HN 0.720 nan 8.190 nan 0.000 0.461 124 E N 1.031 121.091 120.200 -0.235 0.000 2.077 124 E HA -0.207 4.144 4.350 0.001 0.000 0.193 124 E C 2.063 178.587 176.600 -0.127 0.000 0.989 124 E CA 1.488 57.791 56.400 -0.160 0.000 0.800 124 E CB -0.157 29.424 29.700 -0.198 0.000 0.746 124 E HN 0.540 nan 8.360 nan 0.000 0.452 125 K N -1.066 119.229 120.400 -0.175 0.000 2.426 125 K HA 0.147 4.467 4.320 0.001 0.000 0.193 125 K C 0.771 177.317 176.600 -0.090 0.000 1.028 125 K CA 0.503 56.718 56.287 -0.121 0.000 1.047 125 K CB 0.307 32.727 32.500 -0.133 0.000 0.821 125 K HN 0.271 nan 8.250 nan 0.000 0.513 126 G N 2.020 110.765 108.800 -0.092 0.000 2.273 126 G HA2 -0.239 3.722 3.960 0.001 0.000 0.280 126 G HA3 -0.239 3.722 3.960 0.001 0.000 0.280 126 G C -0.286 174.569 174.900 -0.074 0.000 1.047 126 G CA 0.350 45.413 45.100 -0.062 0.000 0.869 126 G HN 0.224 nan 8.290 nan 0.000 0.502 127 V N -0.279 119.569 119.914 -0.110 0.000 2.962 127 V HA 0.782 4.903 4.120 0.001 0.000 0.313 127 V C -2.089 173.888 176.094 -0.195 0.000 1.099 127 V CA -2.046 60.176 62.300 -0.130 0.000 0.971 127 V CB 2.356 34.114 31.823 -0.108 0.000 1.028 127 V HN 0.099 nan 8.190 nan 0.000 0.430 128 P HA 0.103 nan 4.420 nan 0.000 0.269 128 P C 0.518 177.535 177.300 -0.472 0.000 1.215 128 P CA -0.115 62.709 63.100 -0.460 0.000 0.780 128 P CB 0.549 31.724 31.700 -0.876 0.000 0.898 129 L N 3.755 124.790 121.223 -0.314 0.000 2.013 129 L HA -0.232 4.109 4.340 0.001 0.000 0.212 129 L C 2.115 178.880 176.870 -0.175 0.000 1.073 129 L CA 2.003 56.743 54.840 -0.167 0.000 0.753 129 L CB -1.736 40.270 42.059 -0.088 0.000 0.890 129 L HN 0.502 nan 8.230 nan 0.000 0.432 130 Y N -1.458 118.794 120.300 -0.080 0.000 2.274 130 Y HA -0.141 4.410 4.550 0.001 0.000 0.290 130 Y C 2.569 178.439 175.900 -0.049 0.000 1.145 130 Y CA 1.273 59.314 58.100 -0.098 0.000 1.203 130 Y CB -1.093 37.305 38.460 -0.103 0.000 0.984 130 Y HN 0.134 nan 8.280 nan 0.000 0.533 131 R N 0.264 120.553 120.500 -0.352 0.000 2.073 131 R HA -0.152 4.188 4.340 0.001 0.000 0.229 131 R C 2.153 178.438 176.300 -0.025 0.000 1.120 131 R CA 1.922 57.947 56.100 -0.125 0.000 0.967 131 R CB -1.251 28.913 30.300 -0.226 0.000 0.862 131 R HN 0.585 nan 8.270 nan 0.000 0.436 132 H N 0.130 119.110 119.070 -0.150 0.000 2.353 132 H HA -0.004 4.552 4.556 0.001 0.000 0.300 132 H C 1.647 176.944 175.328 -0.052 0.000 1.090 132 H CA 2.117 58.109 56.048 -0.093 0.000 1.327 132 H CB -0.035 29.666 29.762 -0.101 0.000 1.383 132 H HN 0.156 nan 8.280 nan 0.000 0.508 133 I N 0.414 120.928 120.570 -0.093 0.000 2.252 133 I HA -0.184 3.986 4.170 0.001 0.000 0.245 133 I C 2.663 178.724 176.117 -0.094 0.000 1.102 133 I CA 1.175 62.395 61.300 -0.132 0.000 1.385 133 I CB -1.597 36.351 38.000 -0.087 0.000 1.064 133 I HN 0.406 nan 8.210 nan 0.000 0.414 134 A N 1.132 123.930 122.820 -0.036 0.000 1.883 134 A HA -0.246 4.074 4.320 0.001 0.000 0.217 134 A C 2.005 179.566 177.584 -0.038 0.000 1.186 134 A CA 2.181 54.211 52.037 -0.012 0.000 0.624 134 A CB -0.698 18.323 19.000 0.035 0.000 0.822 134 A HN 0.356 nan 8.150 nan 0.000 0.444 135 D N 0.141 120.511 120.400 -0.049 0.000 2.092 135 D HA -0.156 4.484 4.640 0.001 0.000 0.193 135 D C 1.925 178.173 176.300 -0.088 0.000 0.994 135 D CA 1.371 55.340 54.000 -0.051 0.000 0.828 135 D CB -0.539 40.248 40.800 -0.022 0.000 0.963 135 D HN 0.455 nan 8.370 nan 0.000 0.450 136 L N 0.381 121.501 121.223 -0.173 0.000 2.127 136 L HA -0.136 4.205 4.340 0.001 0.000 0.211 136 L C 2.272 179.087 176.870 -0.091 0.000 1.089 136 L CA 1.122 55.864 54.840 -0.163 0.000 0.757 136 L CB -0.322 41.587 42.059 -0.251 0.000 0.899 136 L HN -0.009 nan 8.230 nan 0.000 0.434 137 A N -0.661 122.114 122.820 -0.075 0.000 2.178 137 A HA 0.305 4.625 4.320 0.001 0.000 0.211 137 A C 1.639 179.202 177.584 -0.035 0.000 1.157 137 A CA 0.679 52.688 52.037 -0.046 0.000 0.780 137 A CB -0.234 18.745 19.000 -0.034 0.000 0.828 137 A HN 0.487 nan 8.150 nan 0.000 0.476 138 G N -0.286 108.492 108.800 -0.036 0.000 2.212 138 G HA2 -0.233 3.727 3.960 0.001 0.000 0.255 138 G HA3 -0.233 3.727 3.960 0.001 0.000 0.255 138 G C -0.353 174.537 174.900 -0.017 0.000 1.062 138 G CA 0.159 45.244 45.100 -0.025 0.000 0.815 138 G HN 0.658 nan 8.290 nan 0.000 0.497 139 N N -0.542 118.150 118.700 -0.014 0.000 2.361 139 N HA 0.578 5.318 4.740 0.001 0.000 0.302 139 N C 1.194 176.706 175.510 0.003 0.000 1.074 139 N CA -0.326 52.722 53.050 -0.005 0.000 0.850 139 N CB 1.492 39.978 38.487 -0.002 0.000 1.228 139 N HN 0.223 nan 8.380 nan 0.000 0.491 140 S N 0.533 116.237 115.700 0.007 0.000 2.502 140 S HA 0.100 4.570 4.470 0.001 0.000 0.228 140 S C 0.472 175.085 174.600 0.022 0.000 1.061 140 S CA 0.054 58.262 58.200 0.013 0.000 0.935 140 S CB 0.172 63.377 63.200 0.009 0.000 0.809 140 S HN 0.523 nan 8.310 nan 0.000 0.510 141 E N 0.707 120.917 120.200 0.017 0.000 2.283 141 E HA 0.635 4.985 4.350 0.001 0.000 0.271 141 E C -1.464 175.148 176.600 0.020 0.000 1.031 141 E CA -0.571 55.840 56.400 0.019 0.000 0.868 141 E CB 1.953 31.659 29.700 0.010 0.000 1.094 141 E HN 0.043 nan 8.360 nan 0.000 0.401 142 V N 2.848 122.772 119.914 0.017 0.000 2.841 142 V HA 0.489 4.610 4.120 0.001 0.000 0.310 142 V C -0.967 175.106 176.094 -0.035 0.000 1.090 142 V CA -0.674 61.625 62.300 -0.002 0.000 0.930 142 V CB 1.816 33.656 31.823 0.029 0.000 1.014 142 V HN 0.553 nan 8.190 nan 0.000 0.425 143 I N 2.484 123.022 120.570 -0.052 0.000 2.827 143 I HA 0.562 4.733 4.170 0.001 0.000 0.298 143 I C -1.307 174.785 176.117 -0.043 0.000 1.235 143 I CA -0.731 60.548 61.300 -0.036 0.000 1.021 143 I CB 1.764 39.760 38.000 -0.008 0.000 1.259 143 I HN 0.255 nan 8.210 nan 0.000 0.427 144 L N 5.916 127.148 121.223 0.014 0.000 2.410 144 L HA 0.426 4.766 4.340 0.001 0.000 0.273 144 L C -1.989 174.990 176.870 0.182 0.000 1.152 144 L CA -0.943 53.930 54.840 0.054 0.000 0.855 144 L CB 0.050 42.216 42.059 0.179 0.000 1.129 144 L HN 0.607 nan 8.230 nan 0.000 0.463 145 P HA 0.187 nan 4.420 nan 0.000 0.278 145 P C -0.604 176.891 177.300 0.325 0.000 1.266 145 P CA -0.515 62.664 63.100 0.133 0.000 0.807 145 P CB 1.463 33.205 31.700 0.069 0.000 1.094 146 V N 2.703 122.694 119.914 0.128 0.000 2.498 146 V HA 0.256 4.376 4.120 0.001 0.000 0.279 146 V C -1.744 174.389 176.094 0.065 0.000 1.048 146 V CA -1.617 60.768 62.300 0.142 0.000 0.967 146 V CB 0.814 32.555 31.823 -0.138 0.000 0.988 146 V HN 0.605 nan 8.190 nan 0.000 0.473 147 P HA 0.426 nan 4.420 nan 0.000 0.290 147 P C -1.136 175.822 177.300 -0.570 0.000 1.276 147 P CA -0.555 62.380 63.100 -0.275 0.000 0.808 147 P CB 1.725 33.134 31.700 -0.484 0.000 0.966 148 A N 4.179 126.709 122.820 -0.484 0.000 2.277 148 A HA 0.567 4.888 4.320 0.001 0.000 0.318 148 A C -0.743 176.638 177.584 -0.337 0.000 1.339 148 A CA -0.600 51.226 52.037 -0.352 0.000 0.875 148 A CB -0.394 18.497 19.000 -0.182 0.000 1.158 148 A HN 0.347 nan 8.150 nan 0.000 0.514 149 F N 1.827 121.753 119.950 -0.040 0.000 2.421 149 F HA 0.216 4.744 4.527 0.001 0.000 0.358 149 F C 1.108 176.916 175.800 0.014 0.000 1.115 149 F CA -0.353 57.624 58.000 -0.039 0.000 1.160 149 F CB 0.861 39.773 39.000 -0.146 0.000 1.123 149 F HN 0.700 nan 8.300 nan 0.000 0.508 150 N N 3.485 122.311 118.700 0.209 0.000 2.549 150 N HA 0.127 4.867 4.740 0.001 0.000 0.267 150 N C 0.917 176.542 175.510 0.191 0.000 1.182 150 N CA -0.295 52.873 53.050 0.196 0.000 1.019 150 N CB 0.563 39.179 38.487 0.215 0.000 1.380 150 N HN 0.612 nan 8.380 nan 0.000 0.505 151 V N 1.481 121.521 119.914 0.209 0.000 3.541 151 V HA 0.314 4.434 4.120 0.001 0.000 0.267 151 V C 0.584 176.789 176.094 0.186 0.000 1.213 151 V CA 0.470 62.897 62.300 0.211 0.000 1.149 151 V CB -0.359 31.634 31.823 0.283 0.000 0.822 151 V HN 0.443 nan 8.190 nan 0.000 0.462 152 I N 1.456 122.149 120.570 0.205 0.000 2.512 152 I HA 0.428 4.598 4.170 0.001 0.000 0.287 152 I C -0.904 175.349 176.117 0.227 0.000 1.069 152 I CA -0.360 61.026 61.300 0.144 0.000 1.056 152 I CB 2.026 39.998 38.000 -0.046 0.000 1.229 152 I HN 0.222 nan 8.210 nan 0.000 0.429 153 N N 3.606 122.411 118.700 0.174 0.000 2.405 153 N HA 0.754 5.494 4.740 0.001 0.000 0.299 153 N C -0.167 175.453 175.510 0.182 0.000 1.075 153 N CA -0.529 52.651 53.050 0.216 0.000 0.884 153 N CB 2.564 41.168 38.487 0.196 0.000 1.194 153 N HN 0.724 nan 8.380 nan 0.000 0.491 154 G N -0.391 108.539 108.800 0.216 0.000 2.976 154 G HA2 0.665 4.626 3.960 0.001 0.000 0.276 154 G HA3 0.665 4.626 3.960 0.001 0.000 0.276 154 G C 0.117 175.111 174.900 0.157 0.000 1.207 154 G CA -0.087 45.121 45.100 0.180 0.000 0.803 154 G HN 0.794 nan 8.290 nan 0.000 0.572 155 G N -0.247 108.680 108.800 0.211 0.000 2.614 155 G HA2 -0.219 3.742 3.960 0.001 0.000 0.303 155 G HA3 -0.219 3.742 3.960 0.001 0.000 0.303 155 G C 1.292 176.345 174.900 0.256 0.000 1.270 155 G CA 1.001 46.304 45.100 0.339 0.000 0.988 155 G HN 1.581 nan 8.290 nan 0.000 0.551 156 S N 0.325 116.177 115.700 0.253 0.000 2.660 156 S HA 0.123 4.593 4.470 0.001 0.000 0.223 156 S C 1.221 176.002 174.600 0.302 0.000 0.963 156 S CA 1.189 59.539 58.200 0.249 0.000 0.932 156 S CB -0.244 63.106 63.200 0.250 0.000 0.775 156 S HN 0.603 nan 8.310 nan 0.000 0.531 157 H N 0.144 119.287 119.070 0.122 0.000 2.652 157 H HA 0.543 5.100 4.556 0.001 0.000 0.274 157 H C 0.536 175.909 175.328 0.075 0.000 1.021 157 H CA -0.159 55.940 56.048 0.086 0.000 1.187 157 H CB 0.566 30.378 29.762 0.084 0.000 1.505 157 H HN 0.346 nan 8.280 nan 0.000 0.530 158 A N 0.464 123.394 122.820 0.183 0.000 2.587 158 A HA 0.567 4.887 4.320 0.001 0.000 0.293 158 A C -0.085 177.534 177.584 0.059 0.000 1.087 158 A CA -0.421 51.683 52.037 0.112 0.000 0.692 158 A CB 1.163 20.228 19.000 0.107 0.000 1.291 158 A HN 0.220 nan 8.150 nan 0.000 0.407 159 G N 1.582 110.405 108.800 0.038 0.000 2.807 159 G HA2 0.487 4.448 3.960 0.001 0.000 0.316 159 G HA3 0.487 4.448 3.960 0.001 0.000 0.316 159 G C -0.472 174.419 174.900 -0.014 0.000 0.900 159 G CA -0.003 45.102 45.100 0.008 0.000 1.499 159 G HN 1.169 nan 8.290 nan 0.000 0.484 160 N N -0.450 118.228 118.700 -0.037 0.000 3.261 160 N HA 0.163 4.904 4.740 0.001 0.000 0.248 160 N C 0.353 175.810 175.510 -0.089 0.000 1.498 160 N CA -1.031 51.983 53.050 -0.060 0.000 0.884 160 N CB 0.958 39.407 38.487 -0.063 0.000 1.428 160 N HN 0.024 nan 8.380 nan 0.000 0.517 161 K N -0.743 119.601 120.400 -0.093 0.000 2.228 161 K HA 0.167 4.488 4.320 0.001 0.000 0.202 161 K C 0.192 176.735 176.600 -0.095 0.000 1.051 161 K CA -0.073 56.147 56.287 -0.112 0.000 0.960 161 K CB -0.192 32.258 32.500 -0.082 0.000 0.743 161 K HN 0.344 nan 8.250 nan 0.000 0.458 162 L N 1.695 122.885 121.223 -0.056 0.000 2.841 162 L HA -0.201 4.140 4.340 0.001 0.000 0.282 162 L C 1.058 177.975 176.870 0.079 0.000 1.130 162 L CA 0.229 55.074 54.840 0.008 0.000 0.996 162 L CB 0.177 42.236 42.059 0.000 0.000 1.364 162 L HN 0.141 nan 8.230 nan 0.000 0.466 163 A N 5.883 128.765 122.820 0.103 0.000 1.897 163 A HA 0.002 4.322 4.320 0.001 0.000 0.215 163 A C 1.244 179.045 177.584 0.362 0.000 1.181 163 A CA 0.756 52.939 52.037 0.243 0.000 0.620 163 A CB -0.231 18.767 19.000 -0.004 0.000 0.821 163 A HN 0.702 nan 8.150 nan 0.000 0.443 164 M N 0.267 120.033 119.600 0.277 0.000 2.228 164 M HA 0.058 4.538 4.480 0.001 0.000 0.351 164 M C 1.207 177.647 176.300 0.234 0.000 1.233 164 M CA -0.031 55.425 55.300 0.261 0.000 1.129 164 M CB 1.005 33.673 32.600 0.115 0.000 1.604 164 M HN 0.523 nan 8.290 nan 0.000 0.457 165 Q N 2.361 122.224 119.800 0.105 0.000 2.016 165 Q HA -0.084 4.257 4.340 0.001 0.000 0.200 165 Q C -0.408 175.618 176.000 0.042 0.000 0.978 165 Q CA 1.390 57.198 55.803 0.008 0.000 0.833 165 Q CB 0.490 29.133 28.738 -0.157 0.000 0.895 165 Q HN 0.673 nan 8.270 nan 0.000 0.427 166 E N -0.791 119.367 120.200 -0.069 0.000 2.272 166 E HA 0.341 4.692 4.350 0.001 0.000 0.269 166 E C -1.618 174.844 176.600 -0.230 0.000 0.877 166 E CA -0.493 55.914 56.400 0.011 0.000 0.755 166 E CB 1.637 31.361 29.700 0.040 0.000 1.192 166 E HN 0.024 nan 8.360 nan 0.000 0.422 167 F N 2.422 122.390 119.950 0.029 0.000 2.430 167 F HA 0.407 4.935 4.527 0.001 0.000 0.362 167 F C -0.143 175.676 175.800 0.031 0.000 1.103 167 F CA -0.511 57.489 58.000 -0.000 0.000 1.045 167 F CB 0.862 39.848 39.000 -0.023 0.000 1.276 167 F HN 0.204 nan 8.300 nan 0.000 0.444 168 M N 4.810 124.473 119.600 0.106 0.000 2.537 168 M HA 0.653 5.134 4.480 0.001 0.000 0.324 168 M C -0.477 175.872 176.300 0.081 0.000 1.187 168 M CA -0.852 54.507 55.300 0.097 0.000 0.993 168 M CB 2.353 34.972 32.600 0.032 0.000 1.666 168 M HN 0.438 nan 8.290 nan 0.000 0.461 169 I N 0.329 120.966 120.570 0.111 0.000 2.474 169 I HA 0.671 4.842 4.170 0.001 0.000 0.294 169 I C -1.556 174.593 176.117 0.054 0.000 1.005 169 I CA -1.096 60.259 61.300 0.092 0.000 1.113 169 I CB 1.421 39.498 38.000 0.128 0.000 1.289 169 I HN 0.415 nan 8.210 nan 0.000 0.436 170 L N 6.880 128.085 121.223 -0.031 0.000 2.372 170 L HA 0.518 4.859 4.340 0.001 0.000 0.274 170 L C -2.415 174.402 176.870 -0.088 0.000 0.988 170 L CA -1.326 53.438 54.840 -0.127 0.000 0.833 170 L CB 1.683 43.562 42.059 -0.299 0.000 1.236 170 L HN 0.421 nan 8.230 nan 0.000 0.410 171 P HA 0.085 nan 4.420 nan 0.000 0.220 171 P C 1.222 178.534 177.300 0.020 0.000 1.806 171 P CA -0.246 62.834 63.100 -0.034 0.000 0.976 171 P CB 0.269 31.931 31.700 -0.065 0.000 1.952 172 V N -0.989 118.905 119.914 -0.033 0.000 2.568 172 V HA -0.097 4.024 4.120 0.001 0.000 0.253 172 V C 1.885 178.035 176.094 0.093 0.000 1.072 172 V CA 2.220 64.514 62.300 -0.010 0.000 1.084 172 V CB -1.693 30.108 31.823 -0.037 0.000 0.676 172 V HN 0.321 nan 8.190 nan 0.000 0.469 173 G N -0.179 108.671 108.800 0.084 0.000 3.026 173 G HA2 0.425 4.386 3.960 0.001 0.000 0.208 173 G HA3 0.425 4.386 3.960 0.001 0.000 0.208 173 G C 0.668 175.639 174.900 0.119 0.000 1.169 173 G CA 0.368 45.529 45.100 0.102 0.000 0.788 173 G HN 0.968 nan 8.290 nan 0.000 0.533 174 A N -0.188 122.723 122.820 0.153 0.000 2.425 174 A HA 0.616 4.937 4.320 0.001 0.000 0.242 174 A C 1.770 179.428 177.584 0.123 0.000 1.077 174 A CA 0.452 52.523 52.037 0.057 0.000 0.781 174 A CB 0.612 19.550 19.000 -0.104 0.000 1.020 174 A HN 0.683 nan 8.150 nan 0.000 0.494 175 A N 1.547 124.360 122.820 -0.013 0.000 2.016 175 A HA 0.135 4.455 4.320 0.001 0.000 0.217 175 A C 0.822 178.378 177.584 -0.047 0.000 1.162 175 A CA 1.252 53.300 52.037 0.019 0.000 0.662 175 A CB -0.592 18.403 19.000 -0.007 0.000 0.812 175 A HN 1.050 nan 8.150 nan 0.000 0.450 176 N N -4.780 113.698 118.700 -0.370 0.000 3.308 176 N HA 0.210 4.951 4.740 0.001 0.000 0.276 176 N C 0.269 175.115 175.510 -1.106 0.000 1.533 176 N CA -0.437 52.243 53.050 -0.616 0.000 0.878 176 N CB 0.108 38.465 38.487 -0.217 0.000 1.566 176 N HN -0.120 nan 8.380 nan 0.000 0.546 177 F N 1.649 121.060 119.950 -0.899 0.000 2.146 177 F HA 0.015 4.542 4.527 0.001 0.000 0.298 177 F C 2.810 178.410 175.800 -0.333 0.000 1.096 177 F CA 1.704 59.337 58.000 -0.611 0.000 1.275 177 F CB -0.098 38.765 39.000 -0.229 0.000 1.008 177 F HN 0.578 nan 8.300 nan 0.000 0.480 178 R N 0.297 120.679 120.500 -0.198 0.000 2.091 178 R HA -0.226 4.114 4.340 0.001 0.000 0.238 178 R C 2.098 178.229 176.300 -0.282 0.000 1.136 178 R CA 1.958 57.949 56.100 -0.182 0.000 0.959 178 R CB -1.342 28.922 30.300 -0.061 0.000 0.856 178 R HN 0.450 nan 8.270 nan 0.000 0.437 179 E N 0.992 121.015 120.200 -0.295 0.000 2.204 179 E HA -0.142 4.208 4.350 0.001 0.000 0.194 179 E C 1.984 178.374 176.600 -0.350 0.000 0.989 179 E CA 0.945 57.185 56.400 -0.266 0.000 0.824 179 E CB -0.053 29.521 29.700 -0.210 0.000 0.756 179 E HN 0.516 nan 8.360 nan 0.000 0.477 180 A N 0.844 123.374 122.820 -0.484 0.000 1.933 180 A HA -0.167 4.154 4.320 0.001 0.000 0.218 180 A C 2.113 179.463 177.584 -0.389 0.000 1.175 180 A CA 1.257 53.034 52.037 -0.434 0.000 0.628 180 A CB -0.303 18.371 19.000 -0.543 0.000 0.814 180 A HN 0.253 nan 8.150 nan 0.000 0.444 181 M N -0.707 118.585 119.600 -0.513 0.000 2.099 181 M HA -0.079 4.401 4.480 0.001 0.000 0.262 181 M C 2.223 178.313 176.300 -0.350 0.000 1.067 181 M CA 1.759 56.820 55.300 -0.399 0.000 1.124 181 M CB -1.234 31.167 32.600 -0.330 0.000 1.353 181 M HN 0.612 nan 8.290 nan 0.000 0.410 182 R N 0.546 120.882 120.500 -0.274 0.000 2.091 182 R HA -0.130 4.210 4.340 0.001 0.000 0.238 182 R C 2.076 178.234 176.300 -0.236 0.000 1.136 182 R CA 1.495 57.477 56.100 -0.197 0.000 0.959 182 R CB -0.318 29.905 30.300 -0.129 0.000 0.856 182 R HN 0.323 nan 8.270 nan 0.000 0.437 183 I N 0.308 120.665 120.570 -0.354 0.000 2.252 183 I HA -0.156 4.015 4.170 0.001 0.000 0.245 183 I C 2.523 178.418 176.117 -0.370 0.000 1.102 183 I CA 1.377 62.365 61.300 -0.519 0.000 1.385 183 I CB -0.667 36.894 38.000 -0.733 0.000 1.064 183 I HN 0.422 nan 8.210 nan 0.000 0.414 184 G N 0.632 109.174 108.800 -0.430 0.000 2.446 184 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 184 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 184 G C 1.861 176.346 174.900 -0.692 0.000 1.168 184 G CA 0.932 45.584 45.100 -0.747 0.000 0.771 184 G HN 0.492 nan 8.290 nan 0.000 0.551 185 A N 0.775 123.237 122.820 -0.596 0.000 1.877 185 A HA -0.014 4.307 4.320 0.001 0.000 0.216 185 A C 2.178 179.602 177.584 -0.267 0.000 1.186 185 A CA 1.956 53.716 52.037 -0.461 0.000 0.620 185 A CB -0.445 18.392 19.000 -0.272 0.000 0.822 185 A HN 0.456 nan 8.150 nan 0.000 0.443 186 E N -0.413 119.746 120.200 -0.068 0.000 2.077 186 E HA -0.129 4.222 4.350 0.001 0.000 0.193 186 E C 1.987 178.644 176.600 0.095 0.000 0.989 186 E CA 1.333 57.796 56.400 0.104 0.000 0.800 186 E CB -0.261 29.558 29.700 0.197 0.000 0.746 186 E HN 0.402 nan 8.360 nan 0.000 0.452 187 V N 0.691 120.637 119.914 0.052 0.000 2.358 187 V HA -0.266 3.855 4.120 0.001 0.000 0.246 187 V C 2.021 178.157 176.094 0.069 0.000 1.047 187 V CA 1.788 64.137 62.300 0.081 0.000 1.035 187 V CB -0.582 31.283 31.823 0.070 0.000 0.658 187 V HN 0.309 nan 8.190 nan 0.000 0.452 188 Y N 0.951 121.159 120.300 -0.153 0.000 2.097 188 Y HA -0.293 4.258 4.550 0.001 0.000 0.282 188 Y C 2.778 178.706 175.900 0.047 0.000 1.152 188 Y CA 2.187 60.218 58.100 -0.113 0.000 1.136 188 Y CB -0.454 37.773 38.460 -0.388 0.000 0.975 188 Y HN 0.370 nan 8.280 nan 0.000 0.498 189 H N -0.420 118.733 119.070 0.139 0.000 2.387 189 H HA -0.135 4.421 4.556 0.001 0.000 0.299 189 H C 2.066 177.374 175.328 -0.034 0.000 1.090 189 H CA 1.376 57.449 56.048 0.041 0.000 1.332 189 H CB -0.509 29.299 29.762 0.076 0.000 1.386 189 H HN 0.466 nan 8.280 nan 0.000 0.516 190 N N 0.663 119.421 118.700 0.096 0.000 2.188 190 N HA -0.112 4.628 4.740 0.001 0.000 0.184 190 N C 2.099 177.585 175.510 -0.041 0.000 1.018 190 N CA 0.462 53.529 53.050 0.027 0.000 0.858 190 N CB -0.153 38.358 38.487 0.041 0.000 0.989 190 N HN 0.182 nan 8.380 nan 0.000 0.426 191 L N 2.300 123.498 121.223 -0.042 0.000 2.083 191 L HA -0.127 4.213 4.340 0.001 0.000 0.209 191 L C 2.249 178.912 176.870 -0.345 0.000 1.083 191 L CA 1.727 56.508 54.840 -0.098 0.000 0.752 191 L CB -0.524 41.556 42.059 0.035 0.000 0.899 191 L HN 0.012 nan 8.230 nan 0.000 0.433 192 K N -0.764 119.321 120.400 -0.526 0.000 2.063 192 K HA -0.199 4.122 4.320 0.001 0.000 0.208 192 K C 1.866 178.204 176.600 -0.436 0.000 1.048 192 K CA 1.620 57.377 56.287 -0.883 0.000 0.928 192 K CB -0.072 32.077 32.500 -0.586 0.000 0.713 192 K HN 0.428 nan 8.250 nan 0.000 0.442 193 N N 0.335 118.892 118.700 -0.238 0.000 2.142 193 N HA -0.122 4.619 4.740 0.001 0.000 0.186 193 N C 1.831 177.259 175.510 -0.137 0.000 1.023 193 N CA 1.103 54.062 53.050 -0.151 0.000 0.852 193 N CB -0.273 38.160 38.487 -0.090 0.000 0.998 193 N HN 0.001 nan 8.380 nan 0.000 0.424 194 V N 1.949 121.785 119.914 -0.130 0.000 2.295 194 V HA -0.176 3.944 4.120 0.001 0.000 0.246 194 V C 2.291 178.332 176.094 -0.089 0.000 1.049 194 V CA 1.242 63.486 62.300 -0.093 0.000 1.024 194 V CB -0.381 31.402 31.823 -0.067 0.000 0.648 194 V HN 0.223 nan 8.190 nan 0.000 0.447 195 I N -0.273 120.216 120.570 -0.134 0.000 2.202 195 I HA -0.245 3.926 4.170 0.001 0.000 0.242 195 I C 2.592 178.689 176.117 -0.034 0.000 1.091 195 I CA 1.777 63.044 61.300 -0.055 0.000 1.368 195 I CB -0.441 37.433 38.000 -0.211 0.000 1.058 195 I HN 0.282 nan 8.210 nan 0.000 0.410 196 K N 1.281 121.601 120.400 -0.133 0.000 2.032 196 K HA -0.283 4.037 4.320 0.001 0.000 0.209 196 K C 2.109 178.666 176.600 -0.072 0.000 1.048 196 K CA 1.998 58.227 56.287 -0.098 0.000 0.927 196 K CB -0.134 32.291 32.500 -0.126 0.000 0.712 196 K HN 0.269 nan 8.250 nan 0.000 0.441 197 E N 0.457 120.605 120.200 -0.087 0.000 2.110 197 E HA -0.241 4.109 4.350 0.001 0.000 0.193 197 E C 1.959 178.486 176.600 -0.122 0.000 0.988 197 E CA 1.404 57.750 56.400 -0.090 0.000 0.804 197 E CB 0.095 29.744 29.700 -0.086 0.000 0.745 197 E HN 0.252 nan 8.360 nan 0.000 0.458 198 K N -1.084 119.219 120.400 -0.162 0.000 2.128 198 K HA -0.064 4.257 4.320 0.001 0.000 0.202 198 K C 1.086 177.409 176.600 -0.462 0.000 1.050 198 K CA 0.882 56.961 56.287 -0.347 0.000 0.966 198 K CB 0.128 32.342 32.500 -0.478 0.000 0.759 198 K HN 0.164 nan 8.250 nan 0.000 0.454 199 Y N -0.182 120.072 120.300 -0.075 0.000 2.444 199 Y HA 0.309 4.860 4.550 0.001 0.000 0.249 199 Y C 0.574 176.437 175.900 -0.062 0.000 1.134 199 Y CA 0.077 58.137 58.100 -0.066 0.000 1.261 199 Y CB 1.508 39.925 38.460 -0.071 0.000 1.143 199 Y HN 0.259 nan 8.280 nan 0.000 0.523 200 G N 0.669 109.496 108.800 0.044 0.000 2.699 200 G HA2 -0.226 3.735 3.960 0.001 0.000 0.686 200 G HA3 -0.226 3.735 3.960 0.001 0.000 0.686 200 G C 0.267 175.166 174.900 -0.001 0.000 1.301 200 G CA -0.415 44.691 45.100 0.010 0.000 0.816 200 G HN 0.196 nan 8.290 nan 0.000 0.595 201 K N 0.225 120.615 120.400 -0.016 0.000 2.103 201 K HA -0.120 4.200 4.320 0.001 0.000 0.207 201 K C 2.252 178.846 176.600 -0.010 0.000 1.048 201 K CA 1.841 58.113 56.287 -0.024 0.000 0.930 201 K CB -0.163 32.326 32.500 -0.018 0.000 0.716 201 K HN 0.734 nan 8.250 nan 0.000 0.444 202 D N 0.611 121.012 120.400 0.003 0.000 2.354 202 D HA -0.162 4.479 4.640 0.001 0.000 0.216 202 D C 1.186 177.489 176.300 0.004 0.000 0.970 202 D CA 1.038 55.043 54.000 0.008 0.000 0.905 202 D CB 0.045 40.851 40.800 0.010 0.000 0.903 202 D HN 0.184 nan 8.370 nan 0.000 0.508 203 A N 0.712 123.529 122.820 -0.005 0.000 2.345 203 A HA 0.120 4.441 4.320 0.001 0.000 0.225 203 A C 1.744 179.307 177.584 -0.036 0.000 1.243 203 A CA 0.504 52.521 52.037 -0.033 0.000 0.875 203 A CB -0.214 18.761 19.000 -0.043 0.000 0.929 203 A HN 0.325 nan 8.150 nan 0.000 0.502 204 T N -2.567 111.973 114.554 -0.024 0.000 3.176 204 T HA 0.185 4.535 4.350 0.001 0.000 0.263 204 T C 0.233 175.054 174.700 0.201 0.000 1.021 204 T CA -0.618 61.473 62.100 -0.014 0.000 0.905 204 T CB -0.337 68.421 68.868 -0.182 0.000 1.057 204 T HN 0.189 nan 8.240 nan 0.000 0.558 205 N N 1.933 120.724 118.700 0.151 0.000 2.408 205 N HA 0.448 5.188 4.740 0.001 0.000 0.260 205 N C 0.038 175.664 175.510 0.195 0.000 1.242 205 N CA -0.268 52.874 53.050 0.154 0.000 0.959 205 N CB 1.686 40.226 38.487 0.088 0.000 1.201 205 N HN 0.368 nan 8.380 nan 0.000 0.511 206 V N -2.764 117.235 119.914 0.142 0.000 2.881 206 V HA 0.875 4.995 4.120 0.001 0.000 0.316 206 V C 0.706 176.848 176.094 0.080 0.000 1.070 206 V CA -0.782 61.580 62.300 0.104 0.000 0.976 206 V CB 1.120 32.982 31.823 0.064 0.000 1.038 206 V HN 0.627 nan 8.190 nan 0.000 0.446 207 G N 0.688 109.536 108.800 0.079 0.000 2.532 207 G HA2 0.355 4.315 3.960 0.001 0.000 0.291 207 G HA3 0.355 4.315 3.960 0.001 0.000 0.291 207 G C 0.124 175.063 174.900 0.066 0.000 1.349 207 G CA -0.019 45.133 45.100 0.088 0.000 1.038 207 G HN 0.758 nan 8.290 nan 0.000 0.518 208 D N -0.304 120.130 120.400 0.056 0.000 2.190 208 D HA -0.087 4.554 4.640 0.001 0.000 0.200 208 D C 1.691 177.974 176.300 -0.029 0.000 0.992 208 D CA 1.172 55.162 54.000 -0.016 0.000 0.854 208 D CB 0.226 40.955 40.800 -0.118 0.000 0.936 208 D HN 0.605 nan 8.370 nan 0.000 0.462 209 E N -0.991 119.222 120.200 0.020 0.000 2.499 209 E HA 0.309 4.660 4.350 0.001 0.000 0.199 209 E C 1.014 177.654 176.600 0.068 0.000 1.016 209 E CA 0.136 56.575 56.400 0.065 0.000 0.933 209 E CB 0.765 30.553 29.700 0.146 0.000 1.050 209 E HN 0.233 nan 8.360 nan 0.000 0.462 210 G N 1.225 110.044 108.800 0.030 0.000 2.176 210 G HA2 -0.265 3.695 3.960 0.001 0.000 0.253 210 G HA3 -0.265 3.695 3.960 0.001 0.000 0.253 210 G C 0.574 175.433 174.900 -0.069 0.000 0.979 210 G CA -0.141 44.945 45.100 -0.024 0.000 0.641 210 G HN 0.472 nan 8.290 nan 0.000 0.530 211 G N -0.425 108.369 108.800 -0.010 0.000 2.507 211 G HA2 0.581 4.542 3.960 0.001 0.000 0.271 211 G HA3 0.581 4.542 3.960 0.001 0.000 0.271 211 G C 0.089 174.931 174.900 -0.098 0.000 1.189 211 G CA -0.730 44.348 45.100 -0.036 0.000 0.859 211 G HN 0.319 nan 8.290 nan 0.000 0.542 212 F N 0.143 120.180 119.950 0.145 0.000 2.506 212 F HA 0.357 4.884 4.527 0.001 0.000 0.351 212 F C 1.073 176.877 175.800 0.007 0.000 1.136 212 F CA 0.177 58.198 58.000 0.035 0.000 1.298 212 F CB 1.137 40.103 39.000 -0.058 0.000 1.145 212 F HN 0.451 nan 8.300 nan 0.000 0.593 213 A N 4.228 127.156 122.820 0.181 0.000 3.047 213 A HA 0.392 4.712 4.320 0.001 0.000 0.337 213 A C -2.483 175.099 177.584 -0.004 0.000 1.143 213 A CA -1.527 50.552 52.037 0.070 0.000 0.905 213 A CB -0.780 18.260 19.000 0.067 0.000 1.088 213 A HN 0.384 nan 8.150 nan 0.000 0.488 214 P HA 0.069 nan 4.420 nan 0.000 0.272 214 P C -0.544 176.613 177.300 -0.237 0.000 1.223 214 P CA -0.255 62.717 63.100 -0.214 0.000 0.784 214 P CB 0.743 32.226 31.700 -0.363 0.000 0.923 215 N N 3.330 121.874 118.700 -0.261 0.000 3.124 215 N HA 0.128 4.868 4.740 0.001 0.000 0.284 215 N C 0.127 175.487 175.510 -0.250 0.000 1.209 215 N CA -0.264 52.671 53.050 -0.191 0.000 1.149 215 N CB -0.675 37.746 38.487 -0.110 0.000 1.434 215 N HN 0.425 nan 8.380 nan 0.000 0.529 216 I N -3.364 117.047 120.570 -0.264 0.000 3.067 216 I HA 0.476 4.647 4.170 0.001 0.000 0.312 216 I C 0.166 176.206 176.117 -0.128 0.000 1.073 216 I CA -1.174 59.992 61.300 -0.224 0.000 1.016 216 I CB 1.791 39.603 38.000 -0.313 0.000 1.227 216 I HN 0.020 nan 8.210 nan 0.000 0.456 217 L N 1.181 122.359 121.223 -0.076 0.000 2.624 217 L HA 0.430 4.771 4.340 0.001 0.000 0.222 217 L C 0.628 177.490 176.870 -0.013 0.000 1.046 217 L CA 0.799 55.614 54.840 -0.042 0.000 0.872 217 L CB 0.103 42.148 42.059 -0.024 0.000 1.190 217 L HN 0.621 nan 8.230 nan 0.000 0.487 218 E N 1.028 121.226 120.200 -0.004 0.000 2.265 218 E HA 0.005 4.356 4.350 0.001 0.000 0.272 218 E C 0.126 176.741 176.600 0.025 0.000 1.067 218 E CA 0.149 56.571 56.400 0.036 0.000 0.900 218 E CB 0.503 30.233 29.700 0.051 0.000 1.017 218 E HN 0.394 nan 8.360 nan 0.000 0.431 219 N N 2.820 121.591 118.700 0.119 0.000 2.309 219 N HA -0.166 4.575 4.740 0.001 0.000 0.182 219 N C 1.568 177.047 175.510 -0.052 0.000 1.018 219 N CA 0.710 53.860 53.050 0.167 0.000 0.876 219 N CB 0.119 38.815 38.487 0.348 0.000 0.972 219 N HN 0.340 nan 8.380 nan 0.000 0.434 220 K N 1.195 121.591 120.400 -0.007 0.000 2.097 220 K HA -0.185 4.135 4.320 0.001 0.000 0.205 220 K C 1.795 178.297 176.600 -0.164 0.000 1.050 220 K CA 1.160 57.372 56.287 -0.124 0.000 0.938 220 K CB 0.090 32.737 32.500 0.246 0.000 0.718 220 K HN 0.028 nan 8.250 nan 0.000 0.442 221 E N 0.142 120.294 120.200 -0.081 0.000 2.110 221 E HA -0.111 4.239 4.350 0.001 0.000 0.193 221 E C 1.749 178.221 176.600 -0.214 0.000 0.988 221 E CA 1.724 58.074 56.400 -0.083 0.000 0.804 221 E CB -0.561 29.126 29.700 -0.023 0.000 0.745 221 E HN 0.421 nan 8.360 nan 0.000 0.458 222 G N 0.804 109.377 108.800 -0.377 0.000 2.446 222 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 222 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 222 G C 1.598 176.241 174.900 -0.429 0.000 1.168 222 G CA 1.035 45.730 45.100 -0.676 0.000 0.771 222 G HN 0.319 nan 8.290 nan 0.000 0.551 223 L N -0.041 120.955 121.223 -0.379 0.000 2.046 223 L HA -0.043 4.297 4.340 0.001 0.000 0.208 223 L C 2.781 179.350 176.870 -0.503 0.000 1.077 223 L CA 1.366 55.901 54.840 -0.509 0.000 0.747 223 L CB -0.328 41.083 42.059 -1.079 0.000 0.896 223 L HN 0.213 nan 8.230 nan 0.000 0.432 224 E N 0.673 120.633 120.200 -0.400 0.000 2.110 224 E HA -0.191 4.159 4.350 0.001 0.000 0.193 224 E C 2.172 178.761 176.600 -0.018 0.000 0.988 224 E CA 1.273 57.640 56.400 -0.055 0.000 0.804 224 E CB -0.210 29.524 29.700 0.057 0.000 0.745 224 E HN 0.365 nan 8.360 nan 0.000 0.458 225 L N -0.456 120.727 121.223 -0.067 0.000 2.056 225 L HA -0.167 4.174 4.340 0.001 0.000 0.207 225 L C 2.208 179.069 176.870 -0.015 0.000 1.078 225 L CA 0.510 55.331 54.840 -0.033 0.000 0.749 225 L CB -0.371 41.654 42.059 -0.056 0.000 0.901 225 L HN 0.202 nan 8.230 nan 0.000 0.433 226 L N 0.003 121.209 121.223 -0.028 0.000 2.046 226 L HA -0.226 4.114 4.340 0.001 0.000 0.208 226 L C 2.578 179.478 176.870 0.049 0.000 1.077 226 L CA 1.703 56.557 54.840 0.024 0.000 0.747 226 L CB -0.700 41.380 42.059 0.036 0.000 0.896 226 L HN 0.172 nan 8.230 nan 0.000 0.432 227 K N -1.187 119.247 120.400 0.057 0.000 2.057 227 K HA -0.173 4.148 4.320 0.001 0.000 0.207 227 K C 1.936 178.585 176.600 0.082 0.000 1.049 227 K CA 1.844 58.195 56.287 0.108 0.000 0.931 227 K CB -0.068 32.553 32.500 0.201 0.000 0.714 227 K HN 0.304 nan 8.250 nan 0.000 0.440 228 T N 0.666 115.257 114.554 0.061 0.000 2.708 228 T HA -0.108 4.243 4.350 0.001 0.000 0.266 228 T C 1.860 176.579 174.700 0.030 0.000 1.037 228 T CA 1.299 63.422 62.100 0.039 0.000 1.146 228 T CB -0.279 68.603 68.868 0.022 0.000 0.865 228 T HN 0.398 nan 8.240 nan 0.000 0.435 229 A N 1.163 124.002 122.820 0.031 0.000 1.902 229 A HA -0.028 4.293 4.320 0.001 0.000 0.217 229 A C 2.290 179.909 177.584 0.059 0.000 1.181 229 A CA 1.221 53.278 52.037 0.033 0.000 0.623 229 A CB -0.812 18.210 19.000 0.037 0.000 0.818 229 A HN 0.522 nan 8.150 nan 0.000 0.443 230 I N -0.361 120.255 120.570 0.077 0.000 2.179 230 I HA -0.225 3.946 4.170 0.001 0.000 0.242 230 I C 2.727 178.893 176.117 0.082 0.000 1.088 230 I CA 1.224 62.589 61.300 0.108 0.000 1.357 230 I CB -0.706 37.361 38.000 0.111 0.000 1.051 230 I HN 0.404 nan 8.210 nan 0.000 0.409 231 G N 0.696 109.528 108.800 0.054 0.000 2.421 231 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 231 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 231 G C 1.693 176.589 174.900 -0.007 0.000 1.171 231 G CA 0.870 45.985 45.100 0.025 0.000 0.775 231 G HN 0.306 nan 8.290 nan 0.000 0.543 232 K N 0.639 121.038 120.400 -0.002 0.000 2.103 232 K HA 0.003 4.323 4.320 0.001 0.000 0.207 232 K C 2.533 179.108 176.600 -0.041 0.000 1.048 232 K CA 1.315 57.590 56.287 -0.020 0.000 0.930 232 K CB -0.291 32.202 32.500 -0.012 0.000 0.716 232 K HN 0.230 nan 8.250 nan 0.000 0.444 233 A N 0.106 122.913 122.820 -0.022 0.000 2.206 233 A HA 0.148 4.468 4.320 0.001 0.000 0.211 233 A C 1.258 178.658 177.584 -0.306 0.000 1.158 233 A CA 0.910 52.914 52.037 -0.056 0.000 0.761 233 A CB -0.470 18.603 19.000 0.121 0.000 0.801 233 A HN 0.576 nan 8.150 nan 0.000 0.473 234 G N -2.252 106.405 108.800 -0.238 0.000 2.160 234 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 234 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 234 G C 0.099 174.742 174.900 -0.429 0.000 1.022 234 G CA 0.573 45.474 45.100 -0.331 0.000 0.741 234 G HN 0.649 nan 8.290 nan 0.000 0.508 235 Y N -0.494 119.813 120.300 0.012 0.000 2.716 235 Y HA 0.244 4.795 4.550 0.001 0.000 0.260 235 Y C 2.267 178.181 175.900 0.024 0.000 1.141 235 Y CA 0.279 58.388 58.100 0.015 0.000 1.168 235 Y CB 0.643 39.109 38.460 0.010 0.000 1.189 235 Y HN 0.219 nan 8.280 nan 0.000 0.549 236 T N 0.065 114.697 114.554 0.129 0.000 2.849 236 T HA -0.197 4.154 4.350 0.001 0.000 0.270 236 T C 1.575 176.335 174.700 0.100 0.000 1.066 236 T CA 1.971 64.132 62.100 0.101 0.000 1.130 236 T CB -0.157 68.749 68.868 0.063 0.000 0.864 236 T HN 0.599 nan 8.240 nan 0.000 0.481 237 D N 0.967 121.432 120.400 0.107 0.000 2.323 237 D HA -0.042 4.598 4.640 0.001 0.000 0.209 237 D C 1.469 177.830 176.300 0.103 0.000 0.973 237 D CA 0.668 54.725 54.000 0.094 0.000 0.874 237 D CB -0.090 40.761 40.800 0.084 0.000 0.930 237 D HN 0.322 nan 8.370 nan 0.000 0.521 238 K N 0.003 120.481 120.400 0.130 0.000 2.374 238 K HA 0.240 4.561 4.320 0.001 0.000 0.202 238 K C -0.210 176.420 176.600 0.051 0.000 1.040 238 K CA -0.071 56.269 56.287 0.089 0.000 1.085 238 K CB 2.293 34.839 32.500 0.076 0.000 0.873 238 K HN -0.050 nan 8.250 nan 0.000 0.539 239 V N 2.419 122.375 119.914 0.070 0.000 2.540 239 V HA 0.333 4.454 4.120 0.001 0.000 0.302 239 V C -0.182 175.941 176.094 0.048 0.000 1.035 239 V CA -1.017 61.309 62.300 0.044 0.000 0.873 239 V CB 1.727 33.587 31.823 0.062 0.000 0.992 239 V HN -0.021 nan 8.190 nan 0.000 0.428 240 V N 2.755 122.678 119.914 0.016 0.000 3.046 240 V HA 0.719 4.839 4.120 0.001 0.000 0.316 240 V C -0.492 175.611 176.094 0.014 0.000 1.104 240 V CA -0.929 61.387 62.300 0.027 0.000 1.006 240 V CB 2.186 34.023 31.823 0.022 0.000 1.058 240 V HN 0.654 nan 8.190 nan 0.000 0.440 241 I N 1.264 121.856 120.570 0.037 0.000 2.525 241 I HA 0.795 4.965 4.170 0.001 0.000 0.301 241 I C 0.643 176.762 176.117 0.004 0.000 0.992 241 I CA -0.320 60.996 61.300 0.028 0.000 1.162 241 I CB 1.886 39.915 38.000 0.048 0.000 1.332 241 I HN 0.969 nan 8.210 nan 0.000 0.458 242 G N 5.335 114.123 108.800 -0.021 0.000 2.533 242 G HA2 0.834 4.794 3.960 0.001 0.000 0.304 242 G HA3 0.834 4.794 3.960 0.001 0.000 0.304 242 G C -1.125 173.718 174.900 -0.095 0.000 1.263 242 G CA -0.654 44.419 45.100 -0.045 0.000 0.964 242 G HN 0.441 nan 8.290 nan 0.000 0.479 243 M N 0.624 120.138 119.600 -0.142 0.000 2.550 243 M HA 0.398 4.879 4.480 0.001 0.000 0.292 243 M C -1.850 174.317 176.300 -0.222 0.000 1.221 243 M CA -0.818 54.325 55.300 -0.261 0.000 0.873 243 M CB 3.101 35.492 32.600 -0.348 0.000 1.727 243 M HN 0.477 nan 8.290 nan 0.000 0.459 244 D N 1.052 121.306 120.400 -0.243 0.000 2.421 244 D HA 0.386 5.027 4.640 0.001 0.000 0.254 244 D C 0.012 176.193 176.300 -0.198 0.000 1.238 244 D CA -0.401 53.495 54.000 -0.173 0.000 0.919 244 D CB 1.665 42.417 40.800 -0.080 0.000 1.152 244 D HN 0.329 nan 8.370 nan 0.000 0.552 245 V N 3.198 122.981 119.914 -0.218 0.000 2.453 245 V HA 0.039 4.160 4.120 0.001 0.000 0.247 245 V C 1.607 177.649 176.094 -0.086 0.000 1.048 245 V CA 1.021 63.249 62.300 -0.120 0.000 1.049 245 V CB -1.093 30.623 31.823 -0.177 0.000 0.672 245 V HN 0.924 nan 8.190 nan 0.000 0.457 246 A N -0.005 122.704 122.820 -0.184 0.000 2.739 246 A HA -0.207 4.114 4.320 0.001 0.000 0.296 246 A C 1.604 178.915 177.584 -0.455 0.000 1.488 246 A CA 0.992 52.902 52.037 -0.213 0.000 0.746 246 A CB -1.683 17.230 19.000 -0.145 0.000 1.047 246 A HN 1.135 nan 8.150 nan 0.000 0.477 247 A N -0.278 122.186 122.820 -0.593 0.000 2.032 247 A HA 0.019 4.340 4.320 0.001 0.000 0.221 247 A C 2.322 179.449 177.584 -0.761 0.000 1.165 247 A CA 2.293 53.680 52.037 -1.083 0.000 0.645 247 A CB -0.673 17.935 19.000 -0.653 0.000 0.807 247 A HN 1.474 nan 8.150 nan 0.000 0.453 248 S N -0.097 115.372 115.700 -0.386 0.000 2.442 248 S HA -0.116 4.354 4.470 0.001 0.000 0.236 248 S C 1.658 176.095 174.600 -0.272 0.000 1.007 248 S CA 1.162 59.219 58.200 -0.239 0.000 0.965 248 S CB -0.202 62.901 63.200 -0.161 0.000 0.773 248 S HN 0.623 nan 8.310 nan 0.000 0.504 249 E N 0.919 120.863 120.200 -0.427 0.000 2.208 249 E HA -0.044 4.307 4.350 0.001 0.000 0.193 249 E C 0.845 177.091 176.600 -0.590 0.000 0.988 249 E CA 0.686 56.835 56.400 -0.418 0.000 0.828 249 E CB -0.093 29.381 29.700 -0.376 0.000 0.763 249 E HN 0.853 nan 8.360 nan 0.000 0.478 250 F N -1.731 117.927 119.950 -0.487 0.000 2.805 250 F HA 0.359 4.886 4.527 0.001 0.000 0.317 250 F C 0.025 175.728 175.800 -0.161 0.000 1.146 250 F CA -1.293 56.424 58.000 -0.470 0.000 1.265 250 F CB -0.373 38.311 39.000 -0.527 0.000 0.992 250 F HN -0.291 nan 8.300 nan 0.000 0.511 251 F N 3.936 123.717 119.950 -0.282 0.000 2.467 251 F HA 0.568 5.096 4.527 0.001 0.000 0.362 251 F C -0.032 175.549 175.800 -0.365 0.000 1.090 251 F CA -0.768 56.978 58.000 -0.422 0.000 1.202 251 F CB 0.593 39.384 39.000 -0.347 0.000 1.113 251 F HN -0.004 nan 8.300 nan 0.000 0.541 252 R N 4.655 124.500 120.500 -1.092 0.000 2.472 252 R HA 0.188 4.529 4.340 0.001 0.000 0.294 252 R C -0.360 175.373 176.300 -0.945 0.000 1.243 252 R CA -0.424 55.137 56.100 -0.898 0.000 1.023 252 R CB 0.856 30.544 30.300 -1.021 0.000 1.157 252 R HN 0.828 nan 8.270 nan 0.000 0.530 253 S N 1.173 116.345 115.700 -0.880 0.000 3.477 253 S HA -0.248 4.222 4.470 0.001 0.000 0.371 253 S C 1.206 175.492 174.600 -0.525 0.000 0.965 253 S CA 1.316 59.191 58.200 -0.540 0.000 1.239 253 S CB -1.085 61.984 63.200 -0.218 0.000 0.918 253 S HN 1.092 nan 8.310 nan 0.000 0.498 254 G N -0.240 108.031 108.800 -0.882 0.000 2.308 254 G HA2 -0.266 3.695 3.960 0.001 0.000 0.221 254 G HA3 -0.266 3.695 3.960 0.001 0.000 0.221 254 G C 0.055 174.780 174.900 -0.291 0.000 1.032 254 G CA 0.448 45.391 45.100 -0.262 0.000 0.623 254 G HN 0.675 nan 8.290 nan 0.000 0.506 255 K N -0.779 119.314 120.400 -0.511 0.000 2.393 255 K HA 0.729 5.050 4.320 0.001 0.000 0.241 255 K C -1.050 175.146 176.600 -0.675 0.000 1.055 255 K CA -0.824 55.267 56.287 -0.326 0.000 0.951 255 K CB 1.086 33.540 32.500 -0.077 0.000 1.285 255 K HN 0.134 nan 8.250 nan 0.000 0.500 256 Y N -0.128 120.147 120.300 -0.042 0.000 2.425 256 Y HA 0.171 4.722 4.550 0.001 0.000 0.344 256 Y C -0.759 175.138 175.900 -0.006 0.000 0.969 256 Y CA -0.914 57.230 58.100 0.075 0.000 1.052 256 Y CB 1.837 40.465 38.460 0.279 0.000 1.215 256 Y HN 0.452 nan 8.280 nan 0.000 0.451 257 D N 3.412 123.892 120.400 0.134 0.000 2.473 257 D HA 0.251 4.892 4.640 0.001 0.000 0.226 257 D C 0.008 176.277 176.300 -0.052 0.000 1.089 257 D CA -0.079 53.978 54.000 0.095 0.000 0.883 257 D CB 0.828 41.691 40.800 0.105 0.000 1.029 257 D HN 0.642 nan 8.370 nan 0.000 0.517 258 L N 2.353 123.494 121.223 -0.136 0.000 2.675 258 L HA 0.113 4.454 4.340 0.001 0.000 0.239 258 L C 0.605 177.434 176.870 -0.068 0.000 1.151 258 L CA 0.418 55.092 54.840 -0.277 0.000 0.905 258 L CB 0.077 42.014 42.059 -0.204 0.000 1.057 258 L HN 0.252 nan 8.230 nan 0.000 0.435 259 D N -1.096 119.334 120.400 0.050 0.000 2.865 259 D HA -0.003 4.638 4.640 0.001 0.000 0.347 259 D C 1.155 177.505 176.300 0.083 0.000 1.498 259 D CA -0.429 53.592 54.000 0.036 0.000 0.787 259 D CB 0.153 40.971 40.800 0.029 0.000 1.190 259 D HN 0.170 nan 8.370 nan 0.000 0.445 260 F N 0.274 120.234 119.950 0.017 0.000 2.494 260 F HA 0.174 4.701 4.527 0.001 0.000 0.298 260 F C 1.268 177.111 175.800 0.073 0.000 1.106 260 F CA 0.667 58.714 58.000 0.079 0.000 1.452 260 F CB -0.186 38.895 39.000 0.136 0.000 1.085 260 F HN -0.108 nan 8.300 nan 0.000 0.569 261 K N 0.306 120.367 120.400 -0.565 0.000 2.404 261 K HA 0.188 4.508 4.320 0.001 0.000 0.194 261 K C 0.227 176.723 176.600 -0.173 0.000 1.023 261 K CA 0.040 56.055 56.287 -0.454 0.000 1.094 261 K CB 0.179 32.347 32.500 -0.554 0.000 0.841 261 K HN 0.166 nan 8.250 nan 0.000 0.523 262 S N 1.465 117.109 115.700 -0.095 0.000 2.651 262 S HA 0.347 4.818 4.470 0.001 0.000 0.291 262 S C -2.567 172.037 174.600 0.007 0.000 1.141 262 S CA -1.347 56.831 58.200 -0.037 0.000 1.027 262 S CB 1.414 64.599 63.200 -0.024 0.000 1.043 262 S HN -0.096 nan 8.310 nan 0.000 0.530 263 P HA -0.015 nan 4.420 nan 0.000 0.258 263 P C -0.428 176.897 177.300 0.041 0.000 1.172 263 P CA 0.209 63.324 63.100 0.025 0.000 0.762 263 P CB 0.070 31.777 31.700 0.012 0.000 0.764 264 D N 2.698 123.138 120.400 0.066 0.000 2.563 264 D HA 0.024 4.664 4.640 0.001 0.000 0.229 264 D C -0.251 176.062 176.300 0.023 0.000 1.159 264 D CA 1.167 55.221 54.000 0.090 0.000 0.869 264 D CB 0.228 41.094 40.800 0.111 0.000 1.203 264 D HN 0.252 nan 8.370 nan 0.000 0.478 265 D N 2.300 122.685 120.400 -0.026 0.000 2.349 265 D HA 0.163 4.804 4.640 0.001 0.000 0.224 265 D C -2.403 173.636 176.300 -0.435 0.000 1.323 265 D CA -1.060 52.849 54.000 -0.151 0.000 0.917 265 D CB 1.128 41.878 40.800 -0.084 0.000 1.524 265 D HN 0.062 nan 8.370 nan 0.000 0.505 266 P HA -0.176 nan 4.420 nan 0.000 0.218 266 P C 1.365 178.190 177.300 -0.792 0.000 1.146 266 P CA 1.474 63.713 63.100 -1.434 0.000 0.820 266 P CB 0.179 31.463 31.700 -0.694 0.000 0.778 267 S N 0.046 115.517 115.700 -0.381 0.000 2.469 267 S HA -0.189 4.282 4.470 0.001 0.000 0.238 267 S C 1.774 176.303 174.600 -0.118 0.000 0.998 267 S CA 0.803 58.890 58.200 -0.189 0.000 0.957 267 S CB -0.931 62.199 63.200 -0.117 0.000 0.764 267 S HN 0.347 nan 8.310 nan 0.000 0.514 268 R N -0.991 119.433 120.500 -0.126 0.000 2.312 268 R HA 0.182 4.522 4.340 0.001 0.000 0.205 268 R C -0.320 176.072 176.300 0.154 0.000 0.904 268 R CA -0.467 55.643 56.100 0.016 0.000 1.052 268 R CB -0.320 30.004 30.300 0.040 0.000 1.014 268 R HN 0.312 nan 8.270 nan 0.000 0.503 269 Y N 2.682 122.992 120.300 0.017 0.000 2.652 269 Y HA 0.130 4.681 4.550 0.001 0.000 0.344 269 Y C 1.136 177.061 175.900 0.041 0.000 1.254 269 Y CA -1.502 56.616 58.100 0.030 0.000 1.480 269 Y CB 0.190 38.652 38.460 0.003 0.000 1.345 269 Y HN 0.097 nan 8.280 nan 0.000 0.617 270 I N -1.001 119.710 120.570 0.235 0.000 2.957 270 I HA 0.750 4.920 4.170 0.001 0.000 0.310 270 I C -0.191 176.052 176.117 0.210 0.000 1.063 270 I CA -1.181 60.219 61.300 0.166 0.000 1.033 270 I CB 2.289 40.348 38.000 0.099 0.000 1.230 270 I HN 0.475 nan 8.210 nan 0.000 0.447 271 S N 1.797 117.600 115.700 0.171 0.000 2.652 271 S HA 0.506 4.977 4.470 0.001 0.000 0.270 271 S C -1.713 173.046 174.600 0.264 0.000 1.243 271 S CA -1.159 57.164 58.200 0.204 0.000 0.999 271 S CB 1.068 64.344 63.200 0.126 0.000 0.973 271 S HN 0.670 nan 8.310 nan 0.000 0.544 272 P HA -0.100 nan 4.420 nan 0.000 0.218 272 P C 0.512 177.913 177.300 0.169 0.000 1.148 272 P CA 1.215 64.506 63.100 0.317 0.000 0.822 272 P CB -0.065 31.753 31.700 0.197 0.000 0.784 273 D N -0.131 120.326 120.400 0.095 0.000 2.117 273 D HA -0.123 4.517 4.640 0.001 0.000 0.198 273 D C 2.285 178.606 176.300 0.034 0.000 0.982 273 D CA 1.032 55.070 54.000 0.062 0.000 0.828 273 D CB -0.473 40.356 40.800 0.048 0.000 0.967 273 D HN 0.282 nan 8.370 nan 0.000 0.464 274 Q N -0.290 119.524 119.800 0.023 0.000 2.124 274 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 274 Q C 2.085 177.999 176.000 -0.144 0.000 0.977 274 Q CA 0.555 56.338 55.803 -0.034 0.000 0.850 274 Q CB -0.020 28.715 28.738 -0.005 0.000 0.901 274 Q HN 0.168 nan 8.270 nan 0.000 0.429 275 L N 0.480 121.599 121.223 -0.172 0.000 2.056 275 L HA -0.054 4.287 4.340 0.001 0.000 0.207 275 L C 2.120 178.545 176.870 -0.741 0.000 1.078 275 L CA 1.927 56.459 54.840 -0.514 0.000 0.749 275 L CB -0.859 40.892 42.059 -0.514 0.000 0.901 275 L HN 0.103 nan 8.230 nan 0.000 0.433 276 A N -0.729 121.967 122.820 -0.207 0.000 1.883 276 A HA -0.226 4.095 4.320 0.001 0.000 0.217 276 A C 2.003 179.603 177.584 0.025 0.000 1.186 276 A CA 1.958 54.027 52.037 0.053 0.000 0.624 276 A CB -0.832 18.376 19.000 0.347 0.000 0.822 276 A HN 0.529 nan 8.150 nan 0.000 0.444 277 D N -0.530 119.845 120.400 -0.043 0.000 2.178 277 D HA -0.110 4.530 4.640 0.001 0.000 0.202 277 D C 1.831 178.031 176.300 -0.166 0.000 0.974 277 D CA 1.172 55.147 54.000 -0.043 0.000 0.841 277 D CB -0.328 40.450 40.800 -0.037 0.000 0.953 277 D HN 0.368 nan 8.370 nan 0.000 0.478 278 L N 0.310 121.314 121.223 -0.364 0.000 2.046 278 L HA -0.202 4.138 4.340 0.001 0.000 0.208 278 L C 2.012 178.424 176.870 -0.763 0.000 1.077 278 L CA 1.601 56.079 54.840 -0.603 0.000 0.747 278 L CB -0.817 40.806 42.059 -0.728 0.000 0.896 278 L HN -0.043 nan 8.230 nan 0.000 0.432 279 Y N 0.360 120.391 120.300 -0.448 0.000 2.181 279 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 279 Y C 2.541 178.457 175.900 0.027 0.000 1.146 279 Y CA 1.406 59.371 58.100 -0.224 0.000 1.164 279 Y CB -0.917 37.456 38.460 -0.144 0.000 0.982 279 Y HN 0.221 nan 8.280 nan 0.000 0.515 280 K N 0.040 120.572 120.400 0.221 0.000 2.097 280 K HA -0.161 4.160 4.320 0.001 0.000 0.206 280 K C 2.336 179.011 176.600 0.126 0.000 1.049 280 K CA 1.639 58.039 56.287 0.189 0.000 0.933 280 K CB -0.306 32.283 32.500 0.149 0.000 0.717 280 K HN 0.393 nan 8.250 nan 0.000 0.442 281 S N 0.543 116.268 115.700 0.040 0.000 2.383 281 S HA -0.106 4.364 4.470 0.001 0.000 0.227 281 S C 1.951 176.717 174.600 0.277 0.000 1.026 281 S CA 0.756 59.005 58.200 0.081 0.000 0.981 281 S CB -0.720 62.481 63.200 0.002 0.000 0.818 281 S HN 0.267 nan 8.310 nan 0.000 0.472 282 F N 1.434 121.514 119.950 0.217 0.000 2.102 282 F HA 0.035 4.563 4.527 0.001 0.000 0.298 282 F C 2.382 178.352 175.800 0.283 0.000 1.105 282 F CA 0.817 59.011 58.000 0.323 0.000 1.239 282 F CB -0.316 38.848 39.000 0.274 0.000 0.991 282 F HN 0.197 nan 8.300 nan 0.000 0.474 283 I N 0.315 121.129 120.570 0.407 0.000 2.361 283 I HA -0.291 3.879 4.170 0.001 0.000 0.251 283 I C 2.433 178.656 176.117 0.176 0.000 1.133 283 I CA 1.273 62.727 61.300 0.258 0.000 1.413 283 I CB -0.370 37.748 38.000 0.198 0.000 1.073 283 I HN 0.105 nan 8.210 nan 0.000 0.424 284 K N 0.785 121.278 120.400 0.155 0.000 2.076 284 K HA -0.150 4.170 4.320 0.001 0.000 0.204 284 K C 1.283 177.893 176.600 0.017 0.000 1.051 284 K CA 1.476 57.809 56.287 0.076 0.000 0.949 284 K CB 0.120 32.656 32.500 0.060 0.000 0.726 284 K HN 0.193 nan 8.250 nan 0.000 0.443 285 D N -0.812 119.575 120.400 -0.021 0.000 2.333 285 D HA 0.015 4.656 4.640 0.001 0.000 0.208 285 D C -0.264 175.674 176.300 -0.604 0.000 0.984 285 D CA 0.680 54.479 54.000 -0.335 0.000 0.873 285 D CB 0.255 40.764 40.800 -0.485 0.000 0.935 285 D HN 0.133 nan 8.370 nan 0.000 0.521 286 Y N -0.728 119.637 120.300 0.108 0.000 2.576 286 Y HA 0.302 4.852 4.550 0.001 0.000 0.346 286 Y C -1.933 174.014 175.900 0.078 0.000 1.018 286 Y CA -2.455 55.693 58.100 0.081 0.000 1.050 286 Y CB 1.406 39.904 38.460 0.063 0.000 1.280 286 Y HN -0.296 nan 8.280 nan 0.000 0.474 287 P HA 0.023 nan 4.420 nan 0.000 0.261 287 P C -0.488 176.894 177.300 0.137 0.000 1.650 287 P CA 0.375 63.564 63.100 0.148 0.000 0.846 287 P CB -0.410 31.364 31.700 0.123 0.000 1.758 288 V N 2.124 122.135 119.914 0.162 0.000 2.397 288 V HA -0.013 4.108 4.120 0.001 0.000 0.262 288 V C 1.849 178.007 176.094 0.107 0.000 1.047 288 V CA 0.239 62.614 62.300 0.124 0.000 1.003 288 V CB 1.040 32.956 31.823 0.155 0.000 1.037 288 V HN 0.161 nan 8.190 nan 0.000 0.480 289 V N 1.904 121.873 119.914 0.092 0.000 3.621 289 V HA 0.444 4.565 4.120 0.001 0.000 0.285 289 V C 0.560 176.717 176.094 0.104 0.000 1.346 289 V CA 0.378 62.744 62.300 0.109 0.000 1.104 289 V CB 0.517 32.439 31.823 0.165 0.000 0.913 289 V HN 0.655 nan 8.190 nan 0.000 0.432 290 S N 0.003 115.742 115.700 0.066 0.000 2.543 290 S HA 0.774 5.245 4.470 0.001 0.000 0.271 290 S C -1.302 173.285 174.600 -0.022 0.000 1.148 290 S CA -0.535 57.690 58.200 0.042 0.000 0.914 290 S CB 1.686 64.930 63.200 0.073 0.000 1.096 290 S HN 0.339 nan 8.310 nan 0.000 0.471 291 I N 3.229 123.768 120.570 -0.052 0.000 2.499 291 I HA 0.430 4.600 4.170 0.001 0.000 0.288 291 I C -0.308 175.700 176.117 -0.182 0.000 1.048 291 I CA -0.537 60.659 61.300 -0.173 0.000 1.062 291 I CB 2.057 39.884 38.000 -0.288 0.000 1.238 291 I HN 0.630 nan 8.210 nan 0.000 0.426 292 E N 5.417 125.501 120.200 -0.195 0.000 2.204 292 E HA 0.166 4.516 4.350 0.001 0.000 0.276 292 E C -0.801 175.671 176.600 -0.213 0.000 0.974 292 E CA -0.469 55.859 56.400 -0.119 0.000 0.815 292 E CB 0.991 30.658 29.700 -0.055 0.000 1.119 292 E HN 0.504 nan 8.360 nan 0.000 0.393 293 D N 4.058 124.415 120.400 -0.072 0.000 2.755 293 D HA -0.153 4.487 4.640 0.001 0.000 0.227 293 D C -1.785 174.159 176.300 -0.593 0.000 1.211 293 D CA 0.422 54.343 54.000 -0.132 0.000 0.663 293 D CB -0.395 40.396 40.800 -0.014 0.000 0.983 293 D HN 0.458 nan 8.370 nan 0.000 0.407 294 P HA -0.106 nan 4.420 nan 0.000 0.223 294 P C 0.301 176.627 177.300 -1.623 0.000 1.151 294 P CA 0.964 63.198 63.100 -1.442 0.000 0.787 294 P CB 0.282 30.862 31.700 -1.868 0.000 0.788 295 F N -0.880 118.516 119.950 -0.924 0.000 2.675 295 F HA 0.359 4.887 4.527 0.001 0.000 0.324 295 F C 0.575 176.322 175.800 -0.089 0.000 1.106 295 F CA -1.363 56.301 58.000 -0.560 0.000 0.970 295 F CB -0.018 38.612 39.000 -0.617 0.000 1.385 295 F HN -0.354 nan 8.300 nan 0.000 0.489 296 D N 0.688 121.269 120.400 0.301 0.000 2.419 296 D HA 0.010 4.651 4.640 0.001 0.000 0.236 296 D C 1.153 177.485 176.300 0.054 0.000 1.165 296 D CA 0.253 54.228 54.000 -0.041 0.000 0.882 296 D CB 0.809 41.132 40.800 -0.795 0.000 1.201 296 D HN 0.613 nan 8.370 nan 0.000 0.443 297 Q N 1.331 121.077 119.800 -0.091 0.000 2.368 297 Q HA -0.187 4.154 4.340 0.001 0.000 0.210 297 Q C -0.162 175.658 176.000 -0.300 0.000 0.982 297 Q CA 1.289 57.012 55.803 -0.134 0.000 0.884 297 Q CB 0.122 28.833 28.738 -0.045 0.000 0.933 297 Q HN 0.501 nan 8.270 nan 0.000 0.460 298 D N 0.381 120.634 120.400 -0.245 0.000 2.599 298 D HA 0.053 4.693 4.640 0.001 0.000 0.249 298 D C -0.582 175.661 176.300 -0.095 0.000 1.313 298 D CA -0.044 53.843 54.000 -0.189 0.000 0.815 298 D CB 0.369 41.260 40.800 0.152 0.000 1.077 298 D HN 0.137 nan 8.370 nan 0.000 0.492 299 D N -0.074 120.257 120.400 -0.115 0.000 3.057 299 D HA 0.018 4.659 4.640 0.001 0.000 0.246 299 D C 1.008 177.429 176.300 0.202 0.000 1.238 299 D CA -0.543 53.507 54.000 0.083 0.000 0.949 299 D CB -0.303 40.582 40.800 0.142 0.000 1.086 299 D HN 0.103 nan 8.370 nan 0.000 0.487 300 W N 0.971 122.347 121.300 0.126 0.000 2.308 300 W HA -0.132 4.529 4.660 0.001 0.000 0.301 300 W C 2.449 179.044 176.519 0.126 0.000 1.220 300 W CA 1.258 58.662 57.345 0.098 0.000 1.240 300 W CB -0.576 28.885 29.460 0.003 0.000 1.142 300 W HN 0.306 nan 8.180 nan 0.000 0.521 301 G N 0.074 109.042 108.800 0.279 0.000 2.421 301 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 301 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 301 G C 1.697 176.632 174.900 0.057 0.000 1.171 301 G CA 1.681 46.873 45.100 0.154 0.000 0.775 301 G HN 0.339 nan 8.290 nan 0.000 0.543 302 A N 0.046 122.810 122.820 -0.093 0.000 1.902 302 A HA -0.048 4.272 4.320 0.001 0.000 0.217 302 A C 2.175 179.534 177.584 -0.374 0.000 1.181 302 A CA 1.563 53.291 52.037 -0.515 0.000 0.623 302 A CB -0.688 17.590 19.000 -1.203 0.000 0.818 302 A HN 0.502 nan 8.150 nan 0.000 0.443 303 W N -0.295 120.889 121.300 -0.192 0.000 2.333 303 W HA -0.191 4.470 4.660 0.001 0.000 0.316 303 W C 2.709 179.303 176.519 0.124 0.000 1.215 303 W CA 1.843 59.233 57.345 0.075 0.000 1.278 303 W CB -0.598 28.879 29.460 0.029 0.000 1.154 303 W HN 0.502 nan 8.180 nan 0.000 0.486 304 Q N 0.928 120.939 119.800 0.352 0.000 2.077 304 Q HA -0.303 4.038 4.340 0.001 0.000 0.206 304 Q C 2.296 178.397 176.000 0.168 0.000 0.989 304 Q CA 2.199 58.148 55.803 0.242 0.000 0.853 304 Q CB -0.385 28.476 28.738 0.204 0.000 0.907 304 Q HN 0.256 nan 8.270 nan 0.000 0.418 305 K N -0.612 119.869 120.400 0.134 0.000 2.057 305 K HA -0.183 4.138 4.320 0.001 0.000 0.207 305 K C 1.941 178.623 176.600 0.137 0.000 1.049 305 K CA 1.390 57.736 56.287 0.099 0.000 0.931 305 K CB -0.279 32.254 32.500 0.055 0.000 0.714 305 K HN 0.234 nan 8.250 nan 0.000 0.440 306 F N 1.572 121.549 119.950 0.045 0.000 2.163 306 F HA -0.122 4.406 4.527 0.001 0.000 0.297 306 F C 2.097 177.943 175.800 0.077 0.000 1.094 306 F CA 1.625 59.685 58.000 0.100 0.000 1.290 306 F CB -0.554 38.592 39.000 0.243 0.000 1.017 306 F HN -0.039 nan 8.300 nan 0.000 0.483 307 T N 0.384 114.995 114.554 0.096 0.000 2.833 307 T HA -0.145 4.206 4.350 0.001 0.000 0.269 307 T C 2.060 176.706 174.700 -0.090 0.000 1.054 307 T CA 1.276 63.362 62.100 -0.024 0.000 1.135 307 T CB -0.637 68.297 68.868 0.110 0.000 0.869 307 T HN 0.345 nan 8.240 nan 0.000 0.466 308 A N 1.075 123.875 122.820 -0.033 0.000 2.119 308 A HA 0.087 4.407 4.320 0.001 0.000 0.216 308 A C 2.274 179.814 177.584 -0.073 0.000 1.152 308 A CA 1.396 53.414 52.037 -0.032 0.000 0.708 308 A CB -0.206 18.802 19.000 0.014 0.000 0.805 308 A HN 0.558 nan 8.150 nan 0.000 0.460 309 S N -2.524 113.094 115.700 -0.137 0.000 2.632 309 S HA 0.486 4.957 4.470 0.001 0.000 0.237 309 S C 1.621 176.081 174.600 -0.233 0.000 1.037 309 S CA 0.628 58.746 58.200 -0.137 0.000 1.009 309 S CB 0.075 63.236 63.200 -0.064 0.000 0.974 309 S HN 0.617 nan 8.310 nan 0.000 0.544 310 A N 1.856 124.396 122.820 -0.466 0.000 1.970 310 A HA 0.531 4.852 4.320 0.001 0.000 0.216 310 A C 1.991 179.419 177.584 -0.260 0.000 1.170 310 A CA 0.944 52.654 52.037 -0.545 0.000 0.645 310 A CB -1.293 16.968 19.000 -1.232 0.000 0.816 310 A HN 1.594 nan 8.150 nan 0.000 0.447 311 G N -0.821 107.856 108.800 -0.205 0.000 2.143 311 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 311 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 311 G C 0.242 175.091 174.900 -0.085 0.000 0.991 311 G CA 0.755 45.788 45.100 -0.111 0.000 0.689 311 G HN 1.519 nan 8.290 nan 0.000 0.522 312 I N -4.252 116.253 120.570 -0.108 0.000 3.343 312 I HA 0.766 4.936 4.170 0.001 0.000 0.315 312 I C -0.030 176.053 176.117 -0.058 0.000 1.153 312 I CA -1.578 59.690 61.300 -0.052 0.000 0.952 312 I CB 1.528 39.522 38.000 -0.011 0.000 1.287 312 I HN 0.072 nan 8.210 nan 0.000 0.472 313 Q N 1.691 121.480 119.800 -0.019 0.000 2.304 313 Q HA 0.442 4.783 4.340 0.001 0.000 0.260 313 Q C -1.654 174.336 176.000 -0.017 0.000 0.965 313 Q CA -0.381 55.404 55.803 -0.029 0.000 0.898 313 Q CB 1.279 30.027 28.738 0.017 0.000 1.196 313 Q HN 0.585 nan 8.270 nan 0.000 0.402 314 V N 5.504 125.394 119.914 -0.039 0.000 2.407 314 V HA 0.289 4.410 4.120 0.001 0.000 0.291 314 V C -0.523 175.573 176.094 0.004 0.000 1.018 314 V CA -0.793 61.519 62.300 0.019 0.000 0.842 314 V CB 1.644 33.523 31.823 0.094 0.000 0.996 314 V HN 0.651 nan 8.190 nan 0.000 0.426 315 V N 3.804 123.741 119.914 0.038 0.000 2.407 315 V HA 0.629 4.750 4.120 0.001 0.000 0.278 315 V C 0.940 177.138 176.094 0.174 0.000 1.037 315 V CA -0.346 61.981 62.300 0.044 0.000 0.900 315 V CB 1.467 33.310 31.823 0.032 0.000 0.983 315 V HN 0.900 nan 8.190 nan 0.000 0.459 316 G N 2.058 110.890 108.800 0.054 0.000 2.325 316 G HA2 0.450 4.410 3.960 0.001 0.000 0.298 316 G HA3 0.450 4.410 3.960 0.001 0.000 0.298 316 G C -0.123 174.791 174.900 0.023 0.000 1.134 316 G CA -0.043 45.039 45.100 -0.029 0.000 0.876 316 G HN 0.783 nan 8.290 nan 0.000 0.452 317 D N 0.609 121.035 120.400 0.042 0.000 3.137 317 D HA -0.007 4.634 4.640 0.001 0.000 0.236 317 D C 1.360 177.667 176.300 0.011 0.000 1.557 317 D CA 0.098 54.123 54.000 0.041 0.000 1.305 317 D CB 0.201 41.035 40.800 0.057 0.000 1.065 317 D HN 0.173 nan 8.370 nan 0.000 0.290 318 D N 0.251 120.659 120.400 0.013 0.000 2.264 318 D HA -0.062 4.579 4.640 0.001 0.000 0.208 318 D C 2.042 178.317 176.300 -0.042 0.000 0.966 318 D CA 0.262 54.263 54.000 0.001 0.000 0.864 318 D CB -0.000 40.794 40.800 -0.010 0.000 0.933 318 D HN 0.193 nan 8.370 nan 0.000 0.499 319 L N 0.720 121.827 121.223 -0.193 0.000 2.017 319 L HA -0.145 4.196 4.340 0.001 0.000 0.208 319 L C 2.172 178.858 176.870 -0.307 0.000 1.073 319 L CA 2.025 56.560 54.840 -0.508 0.000 0.745 319 L CB -0.700 40.644 42.059 -1.192 0.000 0.894 319 L HN 0.079 nan 8.230 nan 0.000 0.432 320 T N -3.629 110.826 114.554 -0.166 0.000 3.037 320 T HA 0.096 4.446 4.350 0.001 0.000 0.252 320 T C 1.015 175.731 174.700 0.026 0.000 1.073 320 T CA 0.418 62.506 62.100 -0.021 0.000 1.091 320 T CB -0.713 68.194 68.868 0.065 0.000 0.935 320 T HN 0.643 nan 8.240 nan 0.000 0.488 321 V N 0.694 120.627 119.914 0.033 0.000 5.257 321 V HA -0.273 3.848 4.120 0.001 0.000 0.265 321 V C 0.478 176.601 176.094 0.048 0.000 0.646 321 V CA 0.781 63.113 62.300 0.053 0.000 0.650 321 V CB -3.558 28.318 31.823 0.088 0.000 0.424 321 V HN 0.733 nan 8.190 nan 0.000 0.862 322 T N -1.299 113.286 114.554 0.051 0.000 3.830 322 T HA -0.286 4.065 4.350 0.001 0.000 0.351 322 T C 0.314 175.030 174.700 0.028 0.000 0.758 322 T CA 1.623 63.751 62.100 0.047 0.000 1.857 322 T CB -1.521 67.375 68.868 0.046 0.000 1.864 322 T HN 1.284 nan 8.240 nan 0.000 0.772 323 N N 0.840 119.553 118.700 0.023 0.000 2.469 323 N HA 0.293 5.033 4.740 0.001 0.000 0.253 323 N C -1.733 173.766 175.510 -0.017 0.000 0.970 323 N CA -2.387 50.665 53.050 0.004 0.000 0.940 323 N CB 1.982 40.475 38.487 0.009 0.000 1.128 323 N HN -0.066 nan 8.380 nan 0.000 0.503 324 P HA -0.178 nan 4.420 nan 0.000 0.217 324 P C 0.752 178.011 177.300 -0.068 0.000 1.151 324 P CA 1.721 64.785 63.100 -0.061 0.000 0.849 324 P CB 0.436 32.100 31.700 -0.059 0.000 0.787 325 K N -0.838 119.528 120.400 -0.057 0.000 2.057 325 K HA -0.083 4.237 4.320 0.001 0.000 0.207 325 K C 2.197 178.759 176.600 -0.065 0.000 1.049 325 K CA 1.066 57.312 56.287 -0.068 0.000 0.931 325 K CB -0.211 32.249 32.500 -0.066 0.000 0.714 325 K HN 0.087 nan 8.250 nan 0.000 0.440 326 R N 0.704 121.183 120.500 -0.035 0.000 2.093 326 R HA 0.028 4.368 4.340 0.001 0.000 0.224 326 R C 2.314 178.659 176.300 0.076 0.000 1.101 326 R CA 0.895 57.010 56.100 0.024 0.000 0.979 326 R CB -0.460 29.855 30.300 0.026 0.000 0.877 326 R HN 0.249 nan 8.270 nan 0.000 0.441 327 I N 1.116 121.694 120.570 0.014 0.000 2.226 327 I HA -0.257 3.913 4.170 0.001 0.000 0.245 327 I C 2.636 178.687 176.117 -0.111 0.000 1.100 327 I CA 1.340 62.620 61.300 -0.033 0.000 1.374 327 I CB -0.503 37.415 38.000 -0.137 0.000 1.057 327 I HN 0.090 nan 8.210 nan 0.000 0.413 328 A N 0.860 123.608 122.820 -0.120 0.000 1.908 328 A HA -0.304 4.017 4.320 0.001 0.000 0.218 328 A C 2.394 179.922 177.584 -0.094 0.000 1.181 328 A CA 2.256 54.213 52.037 -0.132 0.000 0.627 328 A CB -0.612 18.317 19.000 -0.118 0.000 0.818 328 A HN 0.406 nan 8.150 nan 0.000 0.445 329 K N -0.415 119.932 120.400 -0.088 0.000 2.057 329 K HA -0.053 4.267 4.320 0.001 0.000 0.207 329 K C 2.119 178.715 176.600 -0.006 0.000 1.049 329 K CA 1.244 57.440 56.287 -0.152 0.000 0.931 329 K CB -0.350 31.929 32.500 -0.368 0.000 0.714 329 K HN 0.351 nan 8.250 nan 0.000 0.440 330 A N 0.991 123.947 122.820 0.226 0.000 1.933 330 A HA -0.119 4.202 4.320 0.001 0.000 0.218 330 A C 2.249 180.104 177.584 0.452 0.000 1.175 330 A CA 1.795 54.115 52.037 0.470 0.000 0.628 330 A CB -0.833 18.525 19.000 0.597 0.000 0.814 330 A HN 0.302 nan 8.150 nan 0.000 0.444 331 V N -1.320 118.743 119.914 0.248 0.000 2.307 331 V HA -0.239 3.881 4.120 0.001 0.000 0.245 331 V C 1.935 178.110 176.094 0.134 0.000 1.045 331 V CA 2.163 64.565 62.300 0.170 0.000 1.024 331 V CB -1.264 30.424 31.823 -0.224 0.000 0.651 331 V HN 0.456 nan 8.190 nan 0.000 0.449 332 N N 1.075 119.801 118.700 0.044 0.000 2.104 332 N HA -0.170 4.571 4.740 0.001 0.000 0.190 332 N C 1.828 177.369 175.510 0.051 0.000 1.024 332 N CA 2.133 55.194 53.050 0.018 0.000 0.853 332 N CB -0.339 38.125 38.487 -0.038 0.000 1.008 332 N HN 0.723 nan 8.380 nan 0.000 0.424 333 E N 0.496 120.746 120.200 0.084 0.000 2.479 333 E HA 0.093 4.443 4.350 0.001 0.000 0.193 333 E C -0.366 176.334 176.600 0.167 0.000 1.049 333 E CA -0.100 56.364 56.400 0.106 0.000 0.870 333 E CB 0.206 29.967 29.700 0.102 0.000 0.944 333 E HN 0.219 nan 8.360 nan 0.000 0.492 334 K N 0.332 120.861 120.400 0.215 0.000 3.244 334 K HA -0.176 4.144 4.320 0.001 0.000 0.270 334 K C 0.569 177.300 176.600 0.218 0.000 1.016 334 K CA 0.238 56.661 56.287 0.226 0.000 0.754 334 K CB -1.695 30.897 32.500 0.153 0.000 1.326 334 K HN 0.037 nan 8.250 nan 0.000 0.465 335 S N -0.908 114.956 115.700 0.274 0.000 2.428 335 S HA -0.049 4.421 4.470 0.001 0.000 0.230 335 S C 1.114 175.860 174.600 0.243 0.000 1.014 335 S CA 0.841 59.208 58.200 0.277 0.000 0.957 335 S CB -0.360 62.994 63.200 0.256 0.000 0.784 335 S HN 0.714 nan 8.310 nan 0.000 0.499 336 C N 0.609 119.917 119.300 0.014 0.000 3.314 336 C HA 0.601 5.062 4.460 0.001 0.000 0.344 336 C C -0.244 174.346 174.990 -0.668 0.000 1.461 336 C CA -0.932 57.983 59.018 -0.172 0.000 1.249 336 C CB 1.006 28.633 27.740 -0.190 0.000 1.632 336 C HN 0.500 nan 8.230 nan 0.000 0.452 337 N N -1.140 117.126 118.700 -0.724 0.000 2.240 337 N HA 0.359 5.099 4.740 0.001 0.000 0.240 337 N C -0.560 174.498 175.510 -0.753 0.000 1.277 337 N CA -0.061 52.446 53.050 -0.906 0.000 0.873 337 N CB 1.084 39.364 38.487 -0.346 0.000 1.222 337 N HN 0.879 nan 8.380 nan 0.000 0.507 338 C N 1.060 119.921 119.300 -0.730 0.000 2.985 338 C HA 0.618 5.078 4.460 0.001 0.000 0.332 338 C C -1.561 173.361 174.990 -0.113 0.000 1.164 338 C CA -0.850 58.029 59.018 -0.231 0.000 1.347 338 C CB 1.298 28.985 27.740 -0.088 0.000 1.764 338 C HN 0.420 nan 8.230 nan 0.000 0.489 339 L N 5.148 126.487 121.223 0.193 0.000 2.307 339 L HA 0.775 5.115 4.340 0.001 0.000 0.284 339 L C -0.855 176.103 176.870 0.145 0.000 1.023 339 L CA -0.233 54.760 54.840 0.255 0.000 0.810 339 L CB 1.413 43.711 42.059 0.397 0.000 1.231 339 L HN 0.722 nan 8.230 nan 0.000 0.423 340 L N 5.357 126.646 121.223 0.111 0.000 2.281 340 L HA 0.437 4.778 4.340 0.001 0.000 0.285 340 L C -0.870 176.055 176.870 0.092 0.000 1.074 340 L CA -0.026 54.868 54.840 0.091 0.000 0.817 340 L CB 1.063 43.169 42.059 0.078 0.000 1.168 340 L HN 0.718 nan 8.230 nan 0.000 0.434 341 L N 6.207 127.483 121.223 0.088 0.000 2.259 341 L HA 0.405 4.745 4.340 0.001 0.000 0.288 341 L C -0.570 176.348 176.870 0.080 0.000 1.051 341 L CA 0.196 55.084 54.840 0.082 0.000 0.824 341 L CB 0.163 42.269 42.059 0.078 0.000 1.206 341 L HN 0.545 nan 8.230 nan 0.000 0.429 342 K N 4.059 124.503 120.400 0.072 0.000 2.521 342 K HA 0.224 4.544 4.320 0.001 0.000 0.248 342 K C 1.102 177.734 176.600 0.052 0.000 0.978 342 K CA -0.351 55.977 56.287 0.067 0.000 0.947 342 K CB 1.597 34.132 32.500 0.058 0.000 1.165 342 K HN 0.548 nan 8.250 nan 0.000 0.445 343 V N 0.334 120.282 119.914 0.056 0.000 2.370 343 V HA -0.350 3.771 4.120 0.001 0.000 0.252 343 V C 1.764 177.862 176.094 0.007 0.000 1.068 343 V CA 2.155 64.474 62.300 0.031 0.000 1.061 343 V CB -0.607 31.226 31.823 0.017 0.000 0.656 343 V HN 0.874 nan 8.190 nan 0.000 0.455 344 N N 0.390 119.094 118.700 0.006 0.000 2.515 344 N HA -0.155 4.585 4.740 0.001 0.000 0.185 344 N C 1.714 177.229 175.510 0.008 0.000 1.109 344 N CA 1.334 54.383 53.050 -0.003 0.000 0.903 344 N CB -0.276 38.206 38.487 -0.009 0.000 0.969 344 N HN 0.728 nan 8.380 nan 0.000 0.450 345 Q N -0.456 119.356 119.800 0.019 0.000 2.311 345 Q HA 0.056 4.396 4.340 0.001 0.000 0.203 345 Q C 1.175 177.190 176.000 0.025 0.000 0.954 345 Q CA 0.694 56.512 55.803 0.026 0.000 0.885 345 Q CB 0.246 29.005 28.738 0.036 0.000 0.963 345 Q HN 0.346 nan 8.270 nan 0.000 0.471 346 I N -2.068 118.513 120.570 0.018 0.000 3.883 346 I HA 0.216 4.387 4.170 0.001 0.000 0.305 346 I C 1.052 177.172 176.117 0.004 0.000 1.247 346 I CA 1.250 62.557 61.300 0.013 0.000 1.350 346 I CB 1.027 39.034 38.000 0.012 0.000 1.194 346 I HN 0.167 nan 8.210 nan 0.000 0.441 347 G N 0.578 109.377 108.800 -0.001 0.000 2.184 347 G HA2 -0.141 3.820 3.960 0.001 0.000 0.206 347 G HA3 -0.141 3.820 3.960 0.001 0.000 0.206 347 G C 0.302 175.191 174.900 -0.018 0.000 0.995 347 G CA 0.299 45.394 45.100 -0.008 0.000 0.651 347 G HN 0.982 nan 8.290 nan 0.000 0.511 348 S N -1.770 113.917 115.700 -0.021 0.000 2.565 348 S HA 0.658 5.128 4.470 0.001 0.000 0.269 348 S C 0.738 175.321 174.600 -0.028 0.000 1.153 348 S CA 0.152 58.334 58.200 -0.030 0.000 0.835 348 S CB 1.790 64.981 63.200 -0.015 0.000 1.122 348 S HN 0.842 nan 8.310 nan 0.000 0.462 349 V N 1.781 121.672 119.914 -0.039 0.000 2.343 349 V HA -0.135 3.985 4.120 0.001 0.000 0.247 349 V C 2.707 178.811 176.094 0.016 0.000 1.051 349 V CA 2.668 64.968 62.300 -0.000 0.000 1.036 349 V CB -1.310 30.520 31.823 0.011 0.000 0.654 349 V HN 1.034 nan 8.190 nan 0.000 0.451 350 T N -0.279 114.274 114.554 -0.001 0.000 2.708 350 T HA -0.224 4.126 4.350 0.001 0.000 0.266 350 T C 1.802 176.498 174.700 -0.006 0.000 1.037 350 T CA 1.824 63.920 62.100 -0.006 0.000 1.146 350 T CB -0.259 68.603 68.868 -0.011 0.000 0.865 350 T HN 0.587 nan 8.240 nan 0.000 0.435 351 E N 0.728 120.925 120.200 -0.006 0.000 2.204 351 E HA -0.052 4.298 4.350 0.001 0.000 0.194 351 E C 2.517 179.117 176.600 -0.000 0.000 0.989 351 E CA 0.888 57.283 56.400 -0.008 0.000 0.824 351 E CB -0.045 29.650 29.700 -0.008 0.000 0.756 351 E HN 0.308 nan 8.360 nan 0.000 0.477 352 S N 0.800 116.507 115.700 0.012 0.000 2.368 352 S HA -0.062 4.409 4.470 0.001 0.000 0.224 352 S C 1.941 176.556 174.600 0.025 0.000 1.029 352 S CA 0.681 58.898 58.200 0.028 0.000 0.988 352 S CB -0.061 63.169 63.200 0.050 0.000 0.838 352 S HN 0.217 nan 8.310 nan 0.000 0.462 353 L N 1.331 122.565 121.223 0.019 0.000 2.093 353 L HA -0.126 4.215 4.340 0.001 0.000 0.208 353 L C 2.615 179.478 176.870 -0.011 0.000 1.085 353 L CA 1.135 55.979 54.840 0.006 0.000 0.755 353 L CB -0.777 41.279 42.059 -0.004 0.000 0.904 353 L HN 0.401 nan 8.230 nan 0.000 0.435 354 Q N 0.194 119.984 119.800 -0.016 0.000 2.084 354 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 354 Q C 2.478 178.455 176.000 -0.039 0.000 0.978 354 Q CA 1.613 57.398 55.803 -0.031 0.000 0.844 354 Q CB -0.266 28.453 28.738 -0.032 0.000 0.898 354 Q HN 0.535 nan 8.270 nan 0.000 0.426 355 A N 0.599 123.404 122.820 -0.026 0.000 1.902 355 A HA -0.216 4.104 4.320 0.001 0.000 0.217 355 A C 2.335 179.902 177.584 -0.027 0.000 1.181 355 A CA 1.391 53.410 52.037 -0.030 0.000 0.623 355 A CB -1.229 17.770 19.000 -0.002 0.000 0.818 355 A HN 0.579 nan 8.150 nan 0.000 0.443 356 C N -0.203 119.096 119.300 -0.003 0.000 2.436 356 C HA -0.094 4.367 4.460 0.001 0.000 0.277 356 C C 2.701 177.680 174.990 -0.018 0.000 1.241 356 C CA 1.643 60.666 59.018 0.009 0.000 1.721 356 C CB -0.923 26.829 27.740 0.019 0.000 2.043 356 C HN 0.526 nan 8.230 nan 0.000 0.472 357 K N 0.681 121.061 120.400 -0.032 0.000 2.063 357 K HA -0.126 4.194 4.320 0.001 0.000 0.208 357 K C 1.817 178.368 176.600 -0.081 0.000 1.048 357 K CA 1.164 57.423 56.287 -0.046 0.000 0.928 357 K CB -1.198 31.276 32.500 -0.044 0.000 0.713 357 K HN 0.566 nan 8.250 nan 0.000 0.442 358 L N 1.117 122.275 121.223 -0.108 0.000 2.046 358 L HA -0.112 4.229 4.340 0.001 0.000 0.208 358 L C 2.194 178.904 176.870 -0.267 0.000 1.077 358 L CA 1.996 56.732 54.840 -0.173 0.000 0.747 358 L CB -0.790 41.159 42.059 -0.183 0.000 0.896 358 L HN 0.158 nan 8.230 nan 0.000 0.432 359 A N -1.140 121.528 122.820 -0.253 0.000 1.855 359 A HA -0.242 4.078 4.320 0.001 0.000 0.215 359 A C 2.218 179.725 177.584 -0.129 0.000 1.191 359 A CA 1.743 53.588 52.037 -0.319 0.000 0.613 359 A CB -0.656 18.338 19.000 -0.010 0.000 0.829 359 A HN 0.626 nan 8.150 nan 0.000 0.442 360 Q N -0.720 119.059 119.800 -0.035 0.000 2.135 360 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 360 Q C 2.298 178.280 176.000 -0.031 0.000 0.981 360 Q CA 1.382 57.187 55.803 0.002 0.000 0.856 360 Q CB -0.388 28.351 28.738 0.002 0.000 0.902 360 Q HN 0.687 nan 8.270 nan 0.000 0.425 361 A N 1.007 123.783 122.820 -0.073 0.000 2.125 361 A HA -0.123 4.197 4.320 0.001 0.000 0.219 361 A C 1.318 178.854 177.584 -0.081 0.000 1.156 361 A CA 1.019 53.013 52.037 -0.072 0.000 0.671 361 A CB -0.087 18.863 19.000 -0.085 0.000 0.794 361 A HN 0.281 nan 8.150 nan 0.000 0.459 362 N N -0.722 117.900 118.700 -0.130 0.000 2.279 362 N HA 0.204 4.944 4.740 0.001 0.000 0.226 362 N C 0.923 176.450 175.510 0.030 0.000 1.126 362 N CA 0.754 53.731 53.050 -0.122 0.000 0.846 362 N CB 0.579 38.875 38.487 -0.318 0.000 1.050 362 N HN 0.548 nan 8.380 nan 0.000 0.502 363 G N 0.371 109.209 108.800 0.064 0.000 2.155 363 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 363 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 363 G C -0.325 174.730 174.900 0.258 0.000 0.983 363 G CA -0.075 45.102 45.100 0.129 0.000 0.676 363 G HN 0.260 nan 8.290 nan 0.000 0.528 364 W N 0.560 121.850 121.300 -0.016 0.000 2.303 364 W HA 0.641 5.301 4.660 0.001 0.000 0.334 364 W C 1.028 177.535 176.519 -0.019 0.000 1.197 364 W CA -0.170 57.169 57.345 -0.010 0.000 1.262 364 W CB 0.672 30.133 29.460 0.001 0.000 1.153 364 W HN 0.397 nan 8.180 nan 0.000 0.596 365 G N 0.304 109.207 108.800 0.171 0.000 2.580 365 G HA2 0.544 4.504 3.960 0.001 0.000 0.278 365 G HA3 0.544 4.504 3.960 0.001 0.000 0.278 365 G C -1.534 173.454 174.900 0.147 0.000 1.212 365 G CA -0.550 44.602 45.100 0.087 0.000 0.939 365 G HN 0.295 nan 8.290 nan 0.000 0.513 366 V N 0.695 120.675 119.914 0.109 0.000 2.655 366 V HA 0.397 4.518 4.120 0.001 0.000 0.301 366 V C -0.397 175.753 176.094 0.093 0.000 1.082 366 V CA -0.481 61.890 62.300 0.118 0.000 0.899 366 V CB 1.750 33.635 31.823 0.104 0.000 1.014 366 V HN 0.835 nan 8.190 nan 0.000 0.429 367 M N 5.632 125.287 119.600 0.091 0.000 2.114 367 M HA 0.604 5.085 4.480 0.001 0.000 0.332 367 M C -1.048 175.290 176.300 0.063 0.000 1.014 367 M CA -0.451 54.894 55.300 0.075 0.000 0.956 367 M CB 1.460 34.104 32.600 0.073 0.000 1.551 367 M HN 0.475 nan 8.290 nan 0.000 0.427 368 V N 3.630 123.571 119.914 0.046 0.000 2.811 368 V HA 0.321 4.442 4.120 0.001 0.000 0.302 368 V C 0.191 176.308 176.094 0.039 0.000 1.063 368 V CA 0.095 62.420 62.300 0.043 0.000 1.088 368 V CB 1.371 33.206 31.823 0.021 0.000 0.982 368 V HN 0.919 nan 8.190 nan 0.000 0.485 369 S N 2.051 117.794 115.700 0.072 0.000 2.546 369 S HA 0.549 5.020 4.470 0.001 0.000 0.274 369 S C -0.548 174.166 174.600 0.190 0.000 1.121 369 S CA -0.820 57.454 58.200 0.124 0.000 0.887 369 S CB 1.200 64.498 63.200 0.162 0.000 1.094 369 S HN 0.982 nan 8.310 nan 0.000 0.474 370 H N 1.636 120.707 119.070 0.001 0.000 2.417 370 H HA 0.748 5.305 4.556 0.001 0.000 0.325 370 H C -0.119 175.213 175.328 0.007 0.000 1.549 370 H CA -1.135 54.909 56.048 -0.006 0.000 1.476 370 H CB 0.435 30.177 29.762 -0.032 0.000 1.732 370 H HN 0.285 nan 8.280 nan 0.000 0.695 371 R N -0.335 120.078 120.500 -0.146 0.000 2.873 371 R HA 0.134 4.475 4.340 0.001 0.000 0.264 371 R C 1.108 177.119 176.300 -0.483 0.000 1.026 371 R CA -0.343 55.608 56.100 -0.249 0.000 1.002 371 R CB 1.463 31.699 30.300 -0.106 0.000 1.174 371 R HN 0.920 nan 8.270 nan 0.000 0.488 372 S N -0.817 114.627 115.700 -0.427 0.000 2.419 372 S HA -0.035 4.436 4.470 0.001 0.000 0.233 372 S C 1.034 175.453 174.600 -0.302 0.000 1.016 372 S CA 0.704 58.592 58.200 -0.520 0.000 0.974 372 S CB -0.057 62.615 63.200 -0.880 0.000 0.786 372 S HN 0.661 nan 8.310 nan 0.000 0.492 373 G N 1.564 110.247 108.800 -0.196 0.000 2.504 373 G HA2 0.536 4.497 3.960 0.001 0.000 0.326 373 G HA3 0.536 4.497 3.960 0.001 0.000 0.326 373 G C -0.385 174.469 174.900 -0.077 0.000 1.073 373 G CA -0.455 44.581 45.100 -0.106 0.000 1.030 373 G HN 0.132 nan 8.290 nan 0.000 0.448 374 E N 0.391 120.561 120.200 -0.050 0.000 2.390 374 E HA 0.692 5.042 4.350 0.001 0.000 0.249 374 E C 0.375 176.977 176.600 0.004 0.000 0.981 374 E CA -0.398 55.994 56.400 -0.014 0.000 0.860 374 E CB 2.104 31.814 29.700 0.017 0.000 1.278 374 E HN 0.571 nan 8.360 nan 0.000 0.416 375 T N -2.894 111.669 114.554 0.015 0.000 2.696 375 T HA 0.212 4.562 4.350 0.001 0.000 0.291 375 T C 0.613 175.329 174.700 0.027 0.000 1.095 375 T CA -0.676 61.436 62.100 0.021 0.000 1.026 375 T CB 0.921 69.797 68.868 0.013 0.000 1.390 375 T HN 0.394 nan 8.240 nan 0.000 0.513 376 E N 0.369 120.587 120.200 0.030 0.000 2.516 376 E HA -0.044 4.306 4.350 0.001 0.000 0.199 376 E C 0.135 176.755 176.600 0.033 0.000 1.069 376 E CA 0.012 56.430 56.400 0.031 0.000 0.876 376 E CB -0.295 29.424 29.700 0.032 0.000 0.843 376 E HN 0.732 nan 8.360 nan 0.000 0.530 377 D N 2.033 122.455 120.400 0.037 0.000 2.414 377 D HA -0.026 4.615 4.640 0.001 0.000 0.242 377 D C 0.287 176.626 176.300 0.065 0.000 1.129 377 D CA 0.700 54.734 54.000 0.056 0.000 0.885 377 D CB 1.097 41.930 40.800 0.055 0.000 1.198 377 D HN 0.111 nan 8.370 nan 0.000 0.437 378 T N 1.028 115.631 114.554 0.082 0.000 3.182 378 T HA 0.042 4.392 4.350 0.001 0.000 0.277 378 T C 1.493 176.240 174.700 0.079 0.000 1.013 378 T CA -0.608 61.524 62.100 0.055 0.000 0.900 378 T CB -0.523 68.359 68.868 0.023 0.000 1.098 378 T HN 0.390 nan 8.240 nan 0.000 0.543 379 F N 3.321 123.270 119.950 -0.001 0.000 2.087 379 F HA -0.116 4.412 4.527 0.001 0.000 0.299 379 F C 1.869 177.668 175.800 -0.001 0.000 1.100 379 F CA 2.073 60.077 58.000 0.006 0.000 1.226 379 F CB -0.246 38.760 39.000 0.009 0.000 0.983 379 F HN 0.370 nan 8.300 nan 0.000 0.479 380 I N -1.222 119.428 120.570 0.134 0.000 2.700 380 I HA -0.110 4.061 4.170 0.001 0.000 0.261 380 I C 2.188 178.241 176.117 -0.107 0.000 1.219 380 I CA 1.184 62.496 61.300 0.020 0.000 1.463 380 I CB -1.220 36.822 38.000 0.069 0.000 1.092 380 I HN 0.159 nan 8.210 nan 0.000 0.452 381 A N 1.940 124.684 122.820 -0.126 0.000 1.873 381 A HA -0.192 4.128 4.320 0.001 0.000 0.215 381 A C 1.806 179.286 177.584 -0.172 0.000 1.186 381 A CA 2.146 54.091 52.037 -0.154 0.000 0.616 381 A CB -0.834 18.087 19.000 -0.132 0.000 0.823 381 A HN 0.478 nan 8.150 nan 0.000 0.442 382 D N -0.703 119.582 120.400 -0.192 0.000 2.178 382 D HA -0.080 4.560 4.640 0.001 0.000 0.202 382 D C 1.779 177.951 176.300 -0.213 0.000 0.974 382 D CA 0.927 54.837 54.000 -0.150 0.000 0.841 382 D CB -0.119 40.579 40.800 -0.170 0.000 0.953 382 D HN 0.327 nan 8.370 nan 0.000 0.478 383 L N 0.284 121.287 121.223 -0.367 0.000 2.017 383 L HA -0.103 4.237 4.340 0.001 0.000 0.208 383 L C 2.117 178.919 176.870 -0.113 0.000 1.073 383 L CA 1.353 56.030 54.840 -0.271 0.000 0.745 383 L CB -0.575 41.355 42.059 -0.214 0.000 0.894 383 L HN 0.013 nan 8.230 nan 0.000 0.432 384 V N -1.343 118.512 119.914 -0.098 0.000 2.515 384 V HA -0.189 3.932 4.120 0.001 0.000 0.250 384 V C 2.339 178.392 176.094 -0.068 0.000 1.058 384 V CA 1.685 63.949 62.300 -0.061 0.000 1.064 384 V CB 0.111 31.899 31.823 -0.058 0.000 0.675 384 V HN 0.343 nan 8.190 nan 0.000 0.461 385 V N 0.598 120.451 119.914 -0.102 0.000 2.323 385 V HA -0.061 4.059 4.120 0.001 0.000 0.244 385 V C 2.687 178.753 176.094 -0.047 0.000 1.041 385 V CA 2.005 64.235 62.300 -0.116 0.000 1.025 385 V CB -1.222 30.463 31.823 -0.230 0.000 0.656 385 V HN 0.612 nan 8.190 nan 0.000 0.451 386 G N -0.516 108.282 108.800 -0.004 0.000 2.443 386 G HA2 -0.143 3.818 3.960 0.001 0.000 0.219 386 G HA3 -0.143 3.818 3.960 0.001 0.000 0.219 386 G C 1.433 176.332 174.900 -0.003 0.000 1.131 386 G CA 0.465 45.582 45.100 0.028 0.000 0.775 386 G HN 0.487 nan 8.290 nan 0.000 0.547 387 L N -0.105 121.108 121.223 -0.017 0.000 2.591 387 L HA 0.149 4.489 4.340 0.001 0.000 0.228 387 L C 1.057 177.923 176.870 -0.006 0.000 1.133 387 L CA -0.512 54.323 54.840 -0.009 0.000 0.880 387 L CB -0.120 41.937 42.059 -0.003 0.000 1.033 387 L HN 0.173 nan 8.230 nan 0.000 0.450 388 C N 0.838 120.131 119.300 -0.012 0.000 4.165 388 C HA -0.206 4.255 4.460 0.001 0.000 0.299 388 C C 2.332 177.319 174.990 -0.004 0.000 1.445 388 C CA 0.997 60.008 59.018 -0.012 0.000 2.029 388 C CB -2.845 24.890 27.740 -0.008 0.000 1.288 388 C HN 0.742 nan 8.230 nan 0.000 0.752 389 T N -2.795 111.761 114.554 0.003 0.000 2.951 389 T HA 0.274 4.625 4.350 0.001 0.000 0.268 389 T C 1.859 176.574 174.700 0.026 0.000 1.073 389 T CA 2.032 64.144 62.100 0.020 0.000 1.134 389 T CB -0.067 68.822 68.868 0.034 0.000 0.884 389 T HN 2.219 nan 8.240 nan 0.000 0.479 390 G N 1.252 110.064 108.800 0.020 0.000 2.199 390 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 390 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 390 G C -0.098 174.854 174.900 0.086 0.000 0.982 390 G CA 0.319 45.437 45.100 0.031 0.000 0.632 390 G HN 1.057 nan 8.290 nan 0.000 0.529 391 Q N -0.977 118.875 119.800 0.086 0.000 2.320 391 Q HA 0.806 5.147 4.340 0.001 0.000 0.272 391 Q C -1.047 174.978 176.000 0.041 0.000 1.023 391 Q CA -1.110 54.746 55.803 0.089 0.000 0.855 391 Q CB 2.639 31.490 28.738 0.188 0.000 1.367 391 Q HN 0.758 nan 8.270 nan 0.000 0.406 392 I N 1.493 122.067 120.570 0.007 0.000 2.692 392 I HA 0.458 4.628 4.170 0.001 0.000 0.293 392 I C -1.944 174.125 176.117 -0.079 0.000 1.200 392 I CA -0.743 60.541 61.300 -0.026 0.000 1.036 392 I CB 2.270 40.250 38.000 -0.033 0.000 1.258 392 I HN 0.805 nan 8.210 nan 0.000 0.421 393 K N 4.100 124.436 120.400 -0.107 0.000 2.358 393 K HA 0.510 4.831 4.320 0.001 0.000 0.260 393 K C -0.726 175.606 176.600 -0.447 0.000 0.956 393 K CA -0.579 55.602 56.287 -0.178 0.000 0.834 393 K CB 1.933 34.391 32.500 -0.070 0.000 1.102 393 K HN 0.481 nan 8.250 nan 0.000 0.431 394 T N 1.828 116.038 114.554 -0.574 0.000 3.604 394 T HA 0.378 4.728 4.350 0.001 0.000 0.305 394 T C -0.066 174.251 174.700 -0.639 0.000 0.978 394 T CA 0.357 61.849 62.100 -1.014 0.000 0.999 394 T CB -0.334 68.135 68.868 -0.666 0.000 1.204 394 T HN 1.158 nan 8.240 nan 0.000 0.476 395 G N 1.003 109.634 108.800 -0.282 0.000 2.541 395 G HA2 0.387 4.347 3.960 0.001 0.000 0.686 395 G HA3 0.387 4.347 3.960 0.001 0.000 0.686 395 G C -0.135 174.971 174.900 0.344 0.000 1.286 395 G CA -0.402 44.805 45.100 0.178 0.000 0.894 395 G HN 0.812 nan 8.290 nan 0.000 0.575 396 A N 0.515 123.447 122.820 0.186 0.000 2.327 396 A HA 0.767 5.087 4.320 0.001 0.000 0.255 396 A C -1.258 176.268 177.584 -0.097 0.000 1.099 396 A CA -0.349 51.682 52.037 -0.010 0.000 0.801 396 A CB 0.293 19.149 19.000 -0.241 0.000 1.062 396 A HN 0.836 nan 8.150 nan 0.000 0.496 397 P HA 0.247 nan 4.420 nan 0.000 0.218 397 P C -0.762 176.245 177.300 -0.489 0.000 1.793 397 P CA 0.161 62.968 63.100 -0.489 0.000 0.941 397 P CB -0.536 30.666 31.700 -0.829 0.000 1.919 398 C N 2.023 121.130 119.300 -0.322 0.000 2.891 398 C HA 0.599 5.059 4.460 0.001 0.000 0.342 398 C C -0.928 174.032 174.990 -0.051 0.000 1.126 398 C CA -0.235 58.662 59.018 -0.201 0.000 1.322 398 C CB 0.504 28.069 27.740 -0.292 0.000 1.763 398 C HN 0.565 nan 8.230 nan 0.000 0.491 399 R N 4.108 124.610 120.500 0.003 0.000 1.210 399 R HA -0.094 4.247 4.340 0.001 0.000 0.422 399 R C 0.727 177.051 176.300 0.040 0.000 1.319 399 R CA 0.595 56.712 56.100 0.027 0.000 0.951 399 R CB -1.362 28.954 30.300 0.026 0.000 3.017 399 R HN 0.917 nan 8.270 nan 0.000 0.506 400 S N 1.708 117.433 115.700 0.042 0.000 2.465 400 S HA -0.175 4.295 4.470 0.001 0.000 0.241 400 S C 1.687 176.312 174.600 0.041 0.000 1.000 400 S CA 1.454 59.681 58.200 0.046 0.000 0.964 400 S CB -0.085 63.140 63.200 0.042 0.000 0.763 400 S HN 0.719 nan 8.310 nan 0.000 0.512 401 E N 1.271 121.494 120.200 0.038 0.000 2.409 401 E HA -0.124 4.227 4.350 0.001 0.000 0.198 401 E C 1.412 178.027 176.600 0.025 0.000 1.024 401 E CA 0.600 57.020 56.400 0.033 0.000 0.861 401 E CB -0.035 29.684 29.700 0.033 0.000 0.788 401 E HN 0.355 nan 8.360 nan 0.000 0.521 402 R N 0.535 121.056 120.500 0.036 0.000 2.087 402 R HA 0.242 4.582 4.340 0.001 0.000 0.213 402 R C 2.708 179.004 176.300 -0.007 0.000 1.137 402 R CA 0.398 56.501 56.100 0.006 0.000 1.022 402 R CB -0.970 29.401 30.300 0.119 0.000 0.920 402 R HN 0.189 nan 8.270 nan 0.000 0.451 403 L N 1.372 122.676 121.223 0.136 0.000 2.265 403 L HA -0.050 4.291 4.340 0.001 0.000 0.215 403 L C 2.542 179.481 176.870 0.115 0.000 1.117 403 L CA 1.196 56.163 54.840 0.213 0.000 0.782 403 L CB -0.660 41.492 42.059 0.155 0.000 0.914 403 L HN 0.140 nan 8.230 nan 0.000 0.441 404 A N 0.220 123.067 122.820 0.045 0.000 1.908 404 A HA -0.244 4.077 4.320 0.001 0.000 0.218 404 A C 2.317 179.901 177.584 0.000 0.000 1.181 404 A CA 1.882 53.936 52.037 0.029 0.000 0.627 404 A CB -0.312 18.699 19.000 0.019 0.000 0.818 404 A HN 0.227 nan 8.150 nan 0.000 0.445 405 K N -1.007 119.343 120.400 -0.083 0.000 2.025 405 K HA -0.058 4.263 4.320 0.001 0.000 0.207 405 K C 1.732 178.266 176.600 -0.110 0.000 1.049 405 K CA 1.574 57.765 56.287 -0.159 0.000 0.933 405 K CB -0.649 31.663 32.500 -0.315 0.000 0.714 405 K HN 0.568 nan 8.250 nan 0.000 0.438 406 Y N 1.549 121.904 120.300 0.091 0.000 2.181 406 Y HA -0.170 4.381 4.550 0.001 0.000 0.288 406 Y C 1.896 177.903 175.900 0.180 0.000 1.146 406 Y CA 1.061 59.282 58.100 0.201 0.000 1.164 406 Y CB -0.661 37.948 38.460 0.248 0.000 0.982 406 Y HN 0.134 nan 8.280 nan 0.000 0.515 407 N N -0.025 118.827 118.700 0.253 0.000 2.166 407 N HA -0.186 4.554 4.740 0.001 0.000 0.186 407 N C 1.880 177.449 175.510 0.098 0.000 1.019 407 N CA 1.356 54.504 53.050 0.165 0.000 0.856 407 N CB -0.476 38.079 38.487 0.113 0.000 0.993 407 N HN 0.366 nan 8.380 nan 0.000 0.426 408 Q N 0.969 120.800 119.800 0.051 0.000 2.119 408 Q HA 0.065 4.405 4.340 0.001 0.000 0.201 408 Q C 1.988 177.957 176.000 -0.053 0.000 0.972 408 Q CA 1.041 56.847 55.803 0.004 0.000 0.847 408 Q CB -0.355 28.374 28.738 -0.015 0.000 0.903 408 Q HN 0.374 nan 8.270 nan 0.000 0.433 409 L N -0.418 120.740 121.223 -0.109 0.000 2.083 409 L HA -0.157 4.184 4.340 0.001 0.000 0.209 409 L C 2.252 178.956 176.870 -0.276 0.000 1.083 409 L CA 0.821 55.440 54.840 -0.368 0.000 0.752 409 L CB -0.370 41.212 42.059 -0.794 0.000 0.899 409 L HN 0.288 nan 8.230 nan 0.000 0.433 410 L N -0.730 120.508 121.223 0.026 0.000 2.093 410 L HA -0.183 4.157 4.340 0.001 0.000 0.208 410 L C 2.778 179.671 176.870 0.038 0.000 1.085 410 L CA 1.196 56.116 54.840 0.134 0.000 0.755 410 L CB -0.379 41.794 42.059 0.189 0.000 0.904 410 L HN 0.198 nan 8.230 nan 0.000 0.435 411 R N -0.210 120.301 120.500 0.018 0.000 2.115 411 R HA -0.077 4.263 4.340 0.001 0.000 0.230 411 R C 2.216 178.514 176.300 -0.004 0.000 1.111 411 R CA 1.098 57.209 56.100 0.018 0.000 0.976 411 R CB -0.256 30.063 30.300 0.031 0.000 0.870 411 R HN 0.355 nan 8.270 nan 0.000 0.445 412 I N 0.559 121.089 120.570 -0.066 0.000 2.233 412 I HA -0.227 3.944 4.170 0.001 0.000 0.243 412 I C 2.595 178.611 176.117 -0.168 0.000 1.093 412 I CA 1.173 62.386 61.300 -0.146 0.000 1.380 412 I CB -0.259 37.548 38.000 -0.322 0.000 1.067 412 I HN 0.223 nan 8.210 nan 0.000 0.413 413 E N 1.266 121.377 120.200 -0.147 0.000 2.058 413 E HA -0.324 4.026 4.350 0.001 0.000 0.194 413 E C 2.118 178.699 176.600 -0.032 0.000 0.997 413 E CA 1.762 58.111 56.400 -0.084 0.000 0.801 413 E CB -0.066 29.624 29.700 -0.017 0.000 0.746 413 E HN 0.448 nan 8.360 nan 0.000 0.450 414 E N 0.402 120.597 120.200 -0.008 0.000 2.058 414 E HA -0.281 4.069 4.350 0.001 0.000 0.194 414 E C 2.091 178.701 176.600 0.016 0.000 0.997 414 E CA 1.476 57.882 56.400 0.011 0.000 0.801 414 E CB -0.106 29.607 29.700 0.022 0.000 0.746 414 E HN 0.342 nan 8.360 nan 0.000 0.450 415 E N 0.161 120.375 120.200 0.023 0.000 2.110 415 E HA -0.177 4.174 4.350 0.001 0.000 0.193 415 E C 2.208 178.839 176.600 0.052 0.000 0.988 415 E CA 0.812 57.245 56.400 0.054 0.000 0.804 415 E CB -0.022 29.743 29.700 0.109 0.000 0.745 415 E HN 0.342 nan 8.360 nan 0.000 0.458 416 L N -0.046 121.184 121.223 0.013 0.000 2.291 416 L HA 0.027 4.367 4.340 0.001 0.000 0.214 416 L C 1.599 178.479 176.870 0.017 0.000 1.120 416 L CA 0.425 55.270 54.840 0.009 0.000 0.799 416 L CB -0.771 41.253 42.059 -0.057 0.000 0.925 416 L HN 0.389 nan 8.230 nan 0.000 0.446 417 G N 0.523 109.331 108.800 0.014 0.000 2.566 417 G HA2 -0.430 3.531 3.960 0.001 0.000 0.280 417 G HA3 -0.430 3.531 3.960 0.001 0.000 0.280 417 G C 0.934 175.844 174.900 0.017 0.000 1.225 417 G CA 0.644 45.755 45.100 0.017 0.000 0.966 417 G HN 0.387 nan 8.290 nan 0.000 0.560 418 S N -0.280 115.432 115.700 0.019 0.000 2.440 418 S HA -0.040 4.431 4.470 0.001 0.000 0.238 418 S C 1.689 176.303 174.600 0.023 0.000 1.010 418 S CA 1.925 60.137 58.200 0.021 0.000 0.972 418 S CB -0.022 63.190 63.200 0.020 0.000 0.774 418 S HN 0.599 nan 8.310 nan 0.000 0.501 419 K N 1.895 122.309 120.400 0.023 0.000 2.458 419 K HA 0.439 4.760 4.320 0.001 0.000 0.194 419 K C 0.527 177.141 176.600 0.023 0.000 1.024 419 K CA 0.219 56.520 56.287 0.024 0.000 1.108 419 K CB -0.432 32.083 32.500 0.025 0.000 0.846 419 K HN 0.512 nan 8.250 nan 0.000 0.518 420 A N 1.604 124.437 122.820 0.021 0.000 2.477 420 A HA 0.202 4.523 4.320 0.001 0.000 0.246 420 A C -0.131 177.483 177.584 0.050 0.000 1.078 420 A CA 0.143 52.191 52.037 0.018 0.000 0.770 420 A CB 0.224 19.230 19.000 0.010 0.000 1.011 420 A HN 0.125 nan 8.150 nan 0.000 0.494 421 K N 0.611 121.045 120.400 0.056 0.000 2.259 421 K HA 0.612 4.933 4.320 0.001 0.000 0.249 421 K C -1.427 175.282 176.600 0.182 0.000 0.942 421 K CA -0.343 56.002 56.287 0.097 0.000 0.816 421 K CB 2.065 34.596 32.500 0.053 0.000 1.155 421 K HN 0.575 nan 8.250 nan 0.000 0.428 422 F N 1.002 120.969 119.950 0.029 0.000 2.547 422 F HA 0.431 4.959 4.527 0.001 0.000 0.316 422 F C 0.526 176.362 175.800 0.060 0.000 1.121 422 F CA -0.839 57.195 58.000 0.056 0.000 0.911 422 F CB 1.490 40.536 39.000 0.076 0.000 1.179 422 F HN 0.657 nan 8.300 nan 0.000 0.443 423 A N 4.633 127.155 122.820 -0.496 0.000 1.940 423 A HA 0.269 4.590 4.320 0.001 0.000 0.219 423 A C 1.928 179.171 177.584 -0.568 0.000 1.176 423 A CA 1.698 53.483 52.037 -0.420 0.000 0.631 423 A CB -1.545 17.314 19.000 -0.235 0.000 0.814 423 A HN 1.940 nan 8.150 nan 0.000 0.446 424 G N -0.802 107.213 108.800 -1.308 0.000 2.651 424 G HA2 -0.412 3.549 3.960 0.001 0.000 0.315 424 G HA3 -0.412 3.549 3.960 0.001 0.000 0.315 424 G C 0.873 175.691 174.900 -0.137 0.000 1.258 424 G CA 0.828 45.535 45.100 -0.655 0.000 1.002 424 G HN 0.599 nan 8.290 nan 0.000 0.551 425 R N 1.152 121.658 120.500 0.010 0.000 2.316 425 R HA 0.076 4.417 4.340 0.001 0.000 0.202 425 R C 1.191 177.569 176.300 0.129 0.000 1.029 425 R CA 0.827 57.012 56.100 0.141 0.000 1.018 425 R CB -0.134 30.222 30.300 0.093 0.000 0.888 425 R HN 0.391 nan 8.270 nan 0.000 0.471 426 N N 0.939 119.649 118.700 0.017 0.000 2.376 426 N HA -0.011 4.730 4.740 0.001 0.000 0.249 426 N C 0.583 176.020 175.510 -0.121 0.000 1.140 426 N CA 0.006 53.005 53.050 -0.085 0.000 0.870 426 N CB 0.329 38.772 38.487 -0.074 0.000 1.124 426 N HN 0.239 nan 8.380 nan 0.000 0.505 427 F N 1.008 120.881 119.950 -0.128 0.000 2.202 427 F HA -0.027 4.500 4.527 0.001 0.000 0.301 427 F C 2.012 177.772 175.800 -0.067 0.000 1.082 427 F CA 0.761 58.690 58.000 -0.119 0.000 1.313 427 F CB -0.454 38.477 39.000 -0.115 0.000 1.024 427 F HN -0.114 nan 8.300 nan 0.000 0.495 428 R N 0.153 120.147 120.500 -0.843 0.000 2.115 428 R HA -0.073 4.267 4.340 0.001 0.000 0.230 428 R C 0.182 176.346 176.300 -0.226 0.000 1.111 428 R CA 1.350 57.137 56.100 -0.521 0.000 0.976 428 R CB -0.491 29.422 30.300 -0.646 0.000 0.870 428 R HN 0.312 nan 8.270 nan 0.000 0.445 429 N N -0.402 118.177 118.700 -0.202 0.000 2.716 429 N HA 0.112 4.853 4.740 0.001 0.000 0.245 429 N C -2.165 173.294 175.510 -0.086 0.000 1.495 429 N CA -1.423 51.564 53.050 -0.105 0.000 0.759 429 N CB 1.091 39.523 38.487 -0.092 0.000 1.261 429 N HN -0.197 nan 8.380 nan 0.000 0.515 430 P HA -0.132 nan 4.420 nan 0.000 0.218 430 P C 0.134 177.410 177.300 -0.040 0.000 1.146 430 P CA 1.058 64.124 63.100 -0.056 0.000 0.813 430 P CB 0.506 32.179 31.700 -0.044 0.000 0.778 431 L N -0.962 120.242 121.223 -0.031 0.000 3.047 431 L HA 0.430 4.771 4.340 0.001 0.000 0.242 431 L C 0.959 177.816 176.870 -0.022 0.000 1.315 431 L CA -0.990 53.837 54.840 -0.021 0.000 1.042 431 L CB -0.422 41.629 42.059 -0.014 0.000 1.420 431 L HN -0.093 nan 8.230 nan 0.000 0.517 432 A N 0.000 122.803 122.820 -0.028 0.000 2.254 432 A HA 0.000 4.321 4.320 0.001 0.000 0.244 432 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 432 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486