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 2psn_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 0.000 174.631 174.600 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 3.360 123.960 120.570 0.049 0.000 2.436 2 I HA 0.220 4.390 4.170 0.001 0.000 0.289 2 I C 1.146 177.313 176.117 0.083 0.000 1.083 2 I CA -0.123 61.222 61.300 0.076 0.000 1.372 2 I CB 0.903 38.938 38.000 0.060 0.000 1.408 2 I HN 0.302 nan 8.210 nan 0.000 0.516 3 L N 5.749 127.044 121.223 0.119 0.000 2.253 3 L HA 0.188 4.529 4.340 0.001 0.000 0.205 3 L C 0.825 177.738 176.870 0.071 0.000 1.078 3 L CA 0.626 55.517 54.840 0.086 0.000 0.805 3 L CB -0.104 42.008 42.059 0.088 0.000 0.963 3 L HN 0.551 nan 8.230 nan 0.000 0.459 4 K N 0.273 120.760 120.400 0.145 0.000 2.562 4 K HA 0.535 4.855 4.320 0.001 0.000 0.267 4 K C -1.879 174.888 176.600 0.278 0.000 0.938 4 K CA -0.533 55.830 56.287 0.128 0.000 0.840 4 K CB 2.388 34.849 32.500 -0.064 0.000 1.390 4 K HN -0.102 nan 8.250 nan 0.000 0.428 5 I N 3.182 123.875 120.570 0.205 0.000 2.569 5 I HA 0.328 4.498 4.170 0.001 0.000 0.290 5 I C -1.126 175.121 176.117 0.218 0.000 1.088 5 I CA -0.781 60.644 61.300 0.208 0.000 1.047 5 I CB 2.035 40.095 38.000 0.100 0.000 1.237 5 I HN 0.591 nan 8.210 nan 0.000 0.421 6 H N 5.633 124.785 119.070 0.138 0.000 2.877 6 H HA 0.716 5.273 4.556 0.001 0.000 0.347 6 H C -1.776 173.587 175.328 0.058 0.000 1.042 6 H CA -0.475 55.626 56.048 0.090 0.000 1.276 6 H CB 2.054 31.887 29.762 0.119 0.000 1.681 6 H HN 0.757 nan 8.280 nan 0.000 0.521 7 A N 4.952 127.423 122.820 -0.582 0.000 2.311 7 A HA 0.778 5.098 4.320 0.001 0.000 0.334 7 A C -0.363 176.907 177.584 -0.523 0.000 1.139 7 A CA -0.775 51.013 52.037 -0.416 0.000 0.830 7 A CB 1.243 20.105 19.000 -0.230 0.000 1.234 7 A HN 0.887 nan 8.150 nan 0.000 0.483 8 R N 0.430 120.772 120.500 -0.263 0.000 2.764 8 R HA 0.607 4.948 4.340 0.001 0.000 0.270 8 R C -1.146 175.071 176.300 -0.139 0.000 1.014 8 R CA -0.731 55.269 56.100 -0.166 0.000 0.904 8 R CB 1.184 31.448 30.300 -0.060 0.000 1.236 8 R HN 0.632 nan 8.270 nan 0.000 0.466 9 E N 2.053 122.169 120.200 -0.139 0.000 2.227 9 E HA 0.397 4.747 4.350 0.001 0.000 0.282 9 E C -0.366 176.082 176.600 -0.254 0.000 1.015 9 E CA -0.702 55.567 56.400 -0.219 0.000 0.823 9 E CB 0.883 30.442 29.700 -0.234 0.000 1.081 9 E HN 0.483 nan 8.360 nan 0.000 0.396 10 I N -0.578 119.801 120.570 -0.317 0.000 3.516 10 I HA 0.586 4.757 4.170 0.001 0.000 0.302 10 I C -1.091 174.722 176.117 -0.507 0.000 1.143 10 I CA -1.253 59.890 61.300 -0.263 0.000 1.003 10 I CB 1.292 39.255 38.000 -0.062 0.000 1.347 10 I HN 0.275 nan 8.210 nan 0.000 0.486 11 F N 1.206 121.114 119.950 -0.070 0.000 2.508 11 F HA 0.433 4.961 4.527 0.001 0.000 0.325 11 F C -0.017 175.750 175.800 -0.054 0.000 1.090 11 F CA -0.457 57.495 58.000 -0.080 0.000 0.945 11 F CB 1.378 40.343 39.000 -0.057 0.000 1.156 11 F HN 0.595 nan 8.300 nan 0.000 0.463 12 D N -0.459 120.002 120.400 0.100 0.000 2.478 12 D HA 0.132 4.773 4.640 0.001 0.000 0.269 12 D C 1.100 177.441 176.300 0.069 0.000 1.232 12 D CA -0.346 53.685 54.000 0.052 0.000 1.059 12 D CB 0.273 41.075 40.800 0.002 0.000 1.104 12 D HN 0.395 nan 8.370 nan 0.000 0.566 13 S N -1.345 114.375 115.700 0.033 0.000 2.507 13 S HA -0.107 4.363 4.470 0.001 0.000 0.235 13 S C 1.437 176.051 174.600 0.023 0.000 0.988 13 S CA 0.378 58.593 58.200 0.026 0.000 0.944 13 S CB -0.380 62.826 63.200 0.010 0.000 0.762 13 S HN 0.491 nan 8.310 nan 0.000 0.526 14 R N 0.232 120.749 120.500 0.028 0.000 2.362 14 R HA 0.272 4.612 4.340 0.001 0.000 0.227 14 R C 1.230 177.566 176.300 0.060 0.000 0.905 14 R CA 0.412 56.530 56.100 0.031 0.000 1.067 14 R CB 0.168 30.479 30.300 0.017 0.000 1.078 14 R HN 0.566 nan 8.270 nan 0.000 0.516 15 G N 1.381 110.237 108.800 0.093 0.000 2.136 15 G HA2 -0.229 3.732 3.960 0.001 0.000 0.242 15 G HA3 -0.229 3.732 3.960 0.001 0.000 0.242 15 G C -0.414 174.651 174.900 0.275 0.000 0.989 15 G CA -0.233 44.955 45.100 0.146 0.000 0.682 15 G HN 0.244 nan 8.290 nan 0.000 0.522 16 N N 0.872 119.675 118.700 0.173 0.000 2.443 16 N HA 0.521 5.262 4.740 0.001 0.000 0.295 16 N C -2.675 172.775 175.510 -0.100 0.000 1.076 16 N CA -1.503 51.587 53.050 0.066 0.000 0.919 16 N CB 1.668 40.166 38.487 0.019 0.000 1.176 16 N HN 0.007 nan 8.380 nan 0.000 0.487 17 P HA 0.112 nan 4.420 nan 0.000 0.269 17 P C -0.196 176.906 177.300 -0.329 0.000 1.215 17 P CA 0.257 62.983 63.100 -0.623 0.000 0.780 17 P CB 0.716 31.950 31.700 -0.777 0.000 0.898 18 T N 0.558 114.926 114.554 -0.309 0.000 2.769 18 T HA 0.356 4.706 4.350 0.001 0.000 0.306 18 T C -1.256 173.340 174.700 -0.173 0.000 1.400 18 T CA -0.565 61.426 62.100 -0.182 0.000 1.007 18 T CB 0.663 69.460 68.868 -0.118 0.000 1.392 18 T HN -0.048 nan 8.240 nan 0.000 0.500 19 V N 2.674 122.516 119.914 -0.120 0.000 2.583 19 V HA 0.537 4.657 4.120 0.001 0.000 0.287 19 V C 0.256 176.294 176.094 -0.093 0.000 1.051 19 V CA -0.178 62.057 62.300 -0.108 0.000 1.010 19 V CB 1.203 32.977 31.823 -0.082 0.000 0.988 19 V HN 0.839 nan 8.190 nan 0.000 0.478 20 E N 3.558 123.701 120.200 -0.095 0.000 2.272 20 E HA 0.672 5.023 4.350 0.001 0.000 0.269 20 E C -1.935 174.619 176.600 -0.077 0.000 0.877 20 E CA -0.561 55.796 56.400 -0.072 0.000 0.755 20 E CB 2.309 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 3.549 123.428 119.914 -0.057 0.000 2.540 21 V HA 0.333 4.453 4.120 0.001 0.000 0.302 21 V C -0.999 175.082 176.094 -0.023 0.000 1.035 21 V CA -0.907 61.364 62.300 -0.049 0.000 0.873 21 V CB 1.935 33.730 31.823 -0.046 0.000 0.992 21 V HN 0.719 nan 8.190 nan 0.000 0.428 22 D N 3.879 124.286 120.400 0.011 0.000 2.256 22 D HA 0.608 5.248 4.640 0.001 0.000 0.240 22 D C -0.678 175.626 176.300 0.006 0.000 1.062 22 D CA -0.008 53.973 54.000 -0.031 0.000 0.832 22 D CB 2.192 43.031 40.800 0.066 0.000 1.135 22 D HN 0.442 nan 8.370 nan 0.000 0.484 23 L N 2.916 124.077 121.223 -0.102 0.000 2.385 23 L HA 0.560 4.901 4.340 0.001 0.000 0.273 23 L C -1.541 175.318 176.870 -0.018 0.000 0.990 23 L CA -0.683 54.197 54.840 0.067 0.000 0.821 23 L CB 0.920 43.046 42.059 0.113 0.000 1.279 23 L HN 0.148 nan 8.230 nan 0.000 0.412 24 F N 2.335 122.369 119.950 0.140 0.000 2.469 24 F HA 0.734 5.262 4.527 0.001 0.000 0.332 24 F C 0.606 176.499 175.800 0.156 0.000 1.103 24 F CA -0.353 57.724 58.000 0.128 0.000 0.979 24 F CB 2.251 41.281 39.000 0.049 0.000 1.137 24 F HN 0.510 nan 8.300 nan 0.000 0.463 25 T N -2.883 111.897 114.554 0.376 0.000 2.831 25 T HA 0.310 4.661 4.350 0.001 0.000 0.287 25 T C 0.838 175.670 174.700 0.220 0.000 1.070 25 T CA -0.095 62.163 62.100 0.263 0.000 1.010 25 T CB 1.156 70.171 68.868 0.244 0.000 1.264 25 T HN 0.492 nan 8.240 nan 0.000 0.532 26 S N -0.085 115.704 115.700 0.148 0.000 2.474 26 S HA -0.047 4.423 4.470 0.001 0.000 0.235 26 S C 1.421 176.090 174.600 0.115 0.000 0.997 26 S CA 0.219 58.484 58.200 0.108 0.000 0.949 26 S CB -0.533 62.709 63.200 0.070 0.000 0.766 26 S HN 0.619 nan 8.310 nan 0.000 0.517 27 K N 1.467 121.968 120.400 0.168 0.000 2.418 27 K HA 0.331 4.652 4.320 0.001 0.000 0.195 27 K C 1.316 177.981 176.600 0.108 0.000 1.035 27 K CA 0.719 57.110 56.287 0.174 0.000 1.003 27 K CB -0.154 32.507 32.500 0.268 0.000 0.793 27 K HN 0.588 nan 8.250 nan 0.000 0.494 28 G N 1.068 109.910 108.800 0.069 0.000 2.270 28 G HA2 -0.052 3.908 3.960 0.001 0.000 0.268 28 G HA3 -0.052 3.908 3.960 0.001 0.000 0.268 28 G C -1.976 172.633 174.900 -0.484 0.000 1.312 28 G CA -0.648 44.347 45.100 -0.175 0.000 1.050 28 G HN 0.097 nan 8.290 nan 0.000 0.474 29 L N 0.171 120.926 121.223 -0.780 0.000 2.289 29 L HA 0.906 5.247 4.340 0.001 0.000 0.285 29 L C -1.227 174.900 176.870 -1.239 0.000 1.049 29 L CA -1.098 53.117 54.840 -1.041 0.000 0.804 29 L CB 0.687 42.259 42.059 -0.811 0.000 1.195 29 L HN 0.450 nan 8.230 nan 0.000 0.428 30 F N 4.519 124.265 119.950 -0.340 0.000 2.518 30 F HA 0.631 5.159 4.527 0.001 0.000 0.323 30 F C 0.075 175.767 175.800 -0.180 0.000 1.129 30 F CA -0.565 57.325 58.000 -0.184 0.000 0.920 30 F CB 1.574 40.503 39.000 -0.119 0.000 1.160 30 F HN 0.513 nan 8.300 nan 0.000 0.440 31 R N 2.242 122.740 120.500 -0.003 0.000 2.599 31 R HA 0.936 5.276 4.340 0.001 0.000 0.295 31 R C -1.683 174.628 176.300 0.019 0.000 0.963 31 R CA -0.625 55.462 56.100 -0.022 0.000 0.883 31 R CB 1.744 32.009 30.300 -0.057 0.000 1.171 31 R HN 0.841 nan 8.270 nan 0.000 0.450 32 A N 2.342 125.161 122.820 -0.002 0.000 2.539 32 A HA 0.841 5.162 4.320 0.001 0.000 0.296 32 A C -1.662 175.903 177.584 -0.032 0.000 1.073 32 A CA -0.490 51.541 52.037 -0.011 0.000 0.700 32 A CB 1.953 20.926 19.000 -0.045 0.000 1.296 32 A HN 0.857 nan 8.150 nan 0.000 0.405 33 A N 0.344 123.146 122.820 -0.030 0.000 2.423 33 A HA 0.791 5.112 4.320 0.001 0.000 0.304 33 A C -0.968 176.587 177.584 -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 2.885 122.766 119.914 -0.054 0.000 2.472 34 V HA 0.500 4.620 4.120 0.001 0.000 0.290 34 V C -1.985 174.085 176.094 -0.040 0.000 1.037 34 V CA -1.320 60.949 62.300 -0.052 0.000 0.908 34 V CB 1.440 33.230 31.823 -0.056 0.000 0.985 34 V HN 0.880 nan 8.190 nan 0.000 0.454 35 P HA 0.353 nan 4.420 nan 0.000 0.279 35 P C -0.808 176.472 177.300 -0.034 0.000 1.276 35 P CA -0.479 62.605 63.100 -0.027 0.000 0.801 35 P CB 1.606 33.299 31.700 -0.012 0.000 1.127 36 S N -0.801 114.874 115.700 -0.042 0.000 2.614 36 S HA 0.601 5.071 4.470 0.001 0.000 0.275 36 S C -0.241 174.331 174.600 -0.048 0.000 1.161 36 S CA -0.618 57.560 58.200 -0.038 0.000 0.969 36 S CB 0.374 63.553 63.200 -0.036 0.000 1.059 36 S HN 0.641 nan 8.310 nan 0.000 0.482 37 G N 1.904 110.686 108.800 -0.030 0.000 2.528 37 G HA2 0.623 4.583 3.960 0.001 0.000 0.289 37 G HA3 0.623 4.583 3.960 0.001 0.000 0.289 37 G C 0.766 175.670 174.900 0.006 0.000 1.192 37 G CA -0.093 44.993 45.100 -0.023 0.000 0.921 37 G HN 1.067 nan 8.290 nan 0.000 0.512 38 A N -0.248 122.602 122.820 0.050 0.000 1.969 38 A HA 0.334 4.655 4.320 0.001 0.000 0.205 38 A C 1.666 179.318 177.584 0.112 0.000 1.364 38 A CA 1.128 53.221 52.037 0.093 0.000 0.756 38 A CB -0.212 18.879 19.000 0.151 0.000 0.988 38 A HN 1.190 nan 8.150 nan 0.000 0.490 39 S N 1.991 117.780 115.700 0.149 0.000 3.489 39 S HA 0.398 4.869 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 -0.701 62.521 63.200 0.038 0.000 1.410 39 S HN 0.539 nan 8.310 nan 0.000 0.483 40 T N 0.323 114.890 114.554 0.022 0.000 2.771 40 T HA 0.637 4.988 4.350 0.001 0.000 0.291 40 T C 0.730 175.415 174.700 -0.025 0.000 0.954 40 T CA -0.612 61.491 62.100 0.004 0.000 1.045 40 T CB 1.046 69.916 68.868 0.004 0.000 0.917 40 T HN 0.581 nan 8.240 nan 0.000 0.484 41 G N 2.274 111.058 108.800 -0.027 0.000 2.544 41 G HA2 0.363 4.324 3.960 0.001 0.000 0.242 41 G HA3 0.363 4.324 3.960 0.001 0.000 0.242 41 G C 1.192 176.020 174.900 -0.120 0.000 1.247 41 G CA -0.797 44.264 45.100 -0.064 0.000 0.840 41 G HN 1.048 nan 8.290 nan 0.000 0.578 42 I N -1.070 119.342 120.570 -0.263 0.000 2.700 42 I HA -0.100 4.071 4.170 0.001 0.000 0.261 42 I C 1.166 177.038 176.117 -0.408 0.000 1.219 42 I CA 1.053 62.130 61.300 -0.370 0.000 1.463 42 I CB -0.251 37.435 38.000 -0.524 0.000 1.092 42 I HN 0.521 nan 8.210 nan 0.000 0.452 43 Y N 1.830 122.125 120.300 -0.009 0.000 2.466 43 Y HA 0.297 4.848 4.550 0.001 0.000 0.272 43 Y C 0.918 176.816 175.900 -0.003 0.000 1.169 43 Y CA -0.552 57.547 58.100 -0.002 0.000 1.285 43 Y CB -0.068 38.394 38.460 0.003 0.000 1.078 43 Y HN 0.213 nan 8.280 nan 0.000 0.523 44 E N 1.218 121.466 120.200 0.080 0.000 2.398 44 E HA 0.287 4.638 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 -0.355 56.078 56.400 0.055 0.000 0.908 44 E CB 0.799 30.515 29.700 0.025 0.000 0.963 44 E HN 0.267 nan 8.360 nan 0.000 0.431 45 A N 2.452 125.292 122.820 0.033 0.000 2.507 45 A HA 0.029 4.350 4.320 0.001 0.000 0.235 45 A C -0.107 177.485 177.584 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 19.149 19.000 0.012 0.000 1.011 45 A HN 0.527 nan 8.150 nan 0.000 0.502 46 L N 1.158 122.385 121.223 0.008 0.000 2.477 46 L HA 0.153 4.494 4.340 0.001 0.000 0.272 46 L C 0.689 177.567 176.870 0.013 0.000 1.157 46 L CA 0.452 55.297 54.840 0.008 0.000 0.889 46 L CB 0.265 42.327 42.059 0.005 0.000 1.158 46 L HN 0.760 nan 8.230 nan 0.000 0.473 47 E N 5.161 125.368 120.200 0.011 0.000 2.089 47 E HA 0.215 4.566 4.350 0.001 0.000 0.284 47 E C -1.119 175.492 176.600 0.019 0.000 1.023 47 E CA -0.841 55.565 56.400 0.011 0.000 0.819 47 E CB 0.925 30.627 29.700 0.003 0.000 1.076 47 E HN 0.617 nan 8.360 nan 0.000 0.396 48 L N 5.858 127.101 121.223 0.033 0.000 2.278 48 L HA 0.313 4.654 4.340 0.001 0.000 0.287 48 L C -0.685 176.204 176.870 0.033 0.000 1.072 48 L CA -0.052 54.818 54.840 0.049 0.000 0.819 48 L CB 0.414 42.532 42.059 0.098 0.000 1.176 48 L HN 0.503 nan 8.230 nan 0.000 0.435 49 R N 3.064 123.580 120.500 0.028 0.000 2.787 49 R HA 0.302 4.643 4.340 0.001 0.000 0.271 49 R C 0.225 176.541 176.300 0.027 0.000 0.993 49 R CA -0.721 55.390 56.100 0.018 0.000 0.993 49 R CB 1.236 31.548 30.300 0.020 0.000 1.155 49 R HN 0.589 nan 8.270 nan 0.000 0.486 50 D N 1.075 121.489 120.400 0.024 0.000 2.183 50 D HA -0.074 4.566 4.640 0.001 0.000 0.203 50 D C -0.067 176.253 176.300 0.033 0.000 0.969 50 D CA 0.640 54.656 54.000 0.027 0.000 0.842 50 D CB 0.134 40.952 40.800 0.031 0.000 0.957 50 D HN 0.438 nan 8.370 nan 0.000 0.484 51 N N 1.300 120.024 118.700 0.039 0.000 2.747 51 N HA -0.184 4.557 4.740 0.001 0.000 0.249 51 N C -0.732 174.799 175.510 0.036 0.000 1.107 51 N CA 0.788 53.861 53.050 0.038 0.000 0.707 51 N CB -1.384 37.123 38.487 0.032 0.000 1.054 51 N HN 0.306 nan 8.380 nan 0.000 0.555 52 D N 0.673 121.098 120.400 0.042 0.000 2.456 52 D HA 0.221 4.862 4.640 0.001 0.000 0.219 52 D C 0.945 177.267 176.300 0.036 0.000 1.126 52 D CA -0.366 53.654 54.000 0.034 0.000 0.890 52 D CB 0.506 41.325 40.800 0.032 0.000 1.025 52 D HN 0.092 nan 8.370 nan 0.000 0.511 53 K N 0.829 121.246 120.400 0.029 0.000 2.362 53 K HA -0.130 4.191 4.320 0.001 0.000 0.202 53 K C 1.785 178.395 176.600 0.016 0.000 1.045 53 K CA 1.579 57.883 56.287 0.028 0.000 0.936 53 K CB 0.040 32.554 32.500 0.024 0.000 0.747 53 K HN 0.497 nan 8.250 nan 0.000 0.467 54 T N -2.061 112.496 114.554 0.004 0.000 3.081 54 T HA 0.009 4.360 4.350 0.001 0.000 0.255 54 T C 0.728 175.399 174.700 -0.047 0.000 1.113 54 T CA -0.112 61.979 62.100 -0.016 0.000 1.082 54 T CB 0.103 68.961 68.868 -0.017 0.000 0.939 54 T HN 0.002 nan 8.240 nan 0.000 0.506 55 R N -0.144 120.337 120.500 -0.033 0.000 2.409 55 R HA 0.387 4.728 4.340 0.001 0.000 0.313 55 R C -0.984 175.326 176.300 0.017 0.000 0.953 55 R CA -0.871 55.170 56.100 -0.099 0.000 0.849 55 R CB 0.221 30.496 30.300 -0.041 0.000 1.171 55 R HN 0.358 nan 8.270 nan 0.000 0.458 56 Y N 5.182 125.511 120.300 0.049 0.000 3.721 56 Y HA -0.343 4.208 4.550 0.001 0.000 0.218 56 Y C 0.348 176.276 175.900 0.046 0.000 1.188 56 Y CA 0.811 58.948 58.100 0.062 0.000 1.607 56 Y CB -0.899 37.597 38.460 0.060 0.000 1.496 56 Y HN 0.729 nan 8.280 nan 0.000 0.626 57 M N -2.093 117.581 119.600 0.123 0.000 2.682 57 M HA -0.311 4.169 4.480 0.001 0.000 0.196 57 M C 1.250 177.603 176.300 0.089 0.000 0.542 57 M CA 1.704 57.058 55.300 0.090 0.000 0.593 57 M CB -2.257 30.399 32.600 0.094 0.000 2.183 57 M HN 1.394 nan 8.290 nan 0.000 0.663 58 G N -0.115 108.743 108.800 0.098 0.000 2.176 58 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 58 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 58 G C 0.598 175.549 174.900 0.085 0.000 0.979 58 G CA 0.610 45.758 45.100 0.080 0.000 0.641 58 G HN 0.550 nan 8.290 nan 0.000 0.530 59 K N 0.789 121.260 120.400 0.118 0.000 2.446 59 K HA 0.368 4.689 4.320 0.001 0.000 0.203 59 K C 1.573 178.184 176.600 0.018 0.000 1.027 59 K CA 0.149 56.476 56.287 0.067 0.000 1.166 59 K CB 0.630 33.165 32.500 0.057 0.000 0.869 59 K HN 0.401 nan 8.250 nan 0.000 0.504 60 G N 0.734 109.586 108.800 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 0.534 175.406 174.900 -0.047 0.000 1.216 60 G CA -0.372 44.737 45.100 0.016 0.000 0.854 60 G HN 0.125 nan 8.290 nan 0.000 0.572 61 V N -1.299 118.554 119.914 -0.102 0.000 2.909 61 V HA 0.249 4.370 4.120 0.001 0.000 0.362 61 V C 1.595 177.638 176.094 -0.085 0.000 1.356 61 V CA 0.511 62.760 62.300 -0.085 0.000 1.195 61 V CB -0.141 31.617 31.823 -0.109 0.000 1.256 61 V HN 0.821 nan 8.190 nan 0.000 0.567 62 S N 0.349 116.009 115.700 -0.067 0.000 2.419 62 S HA -0.140 4.331 4.470 0.001 0.000 0.233 62 S C 1.724 176.260 174.600 -0.107 0.000 1.016 62 S CA 1.402 59.559 58.200 -0.072 0.000 0.974 62 S CB -0.391 62.789 63.200 -0.035 0.000 0.786 62 S HN 0.701 nan 8.310 nan 0.000 0.492 63 K N 1.475 121.808 120.400 -0.112 0.000 2.062 63 K HA 0.161 4.481 4.320 0.001 0.000 0.205 63 K C 2.592 179.006 176.600 -0.309 0.000 1.051 63 K CA 1.077 57.232 56.287 -0.221 0.000 0.941 63 K CB -0.506 31.915 32.500 -0.133 0.000 0.719 63 K HN 0.472 nan 8.250 nan 0.000 0.440 64 A N 1.033 123.804 122.820 -0.081 0.000 1.877 64 A HA -0.123 4.198 4.320 0.001 0.000 0.216 64 A C 2.356 179.921 177.584 -0.032 0.000 1.186 64 A CA 1.388 53.455 52.037 0.049 0.000 0.620 64 A CB -0.710 18.318 19.000 0.046 0.000 0.822 64 A HN 0.066 nan 8.150 nan 0.000 0.443 65 V N 0.121 119.981 119.914 -0.091 0.000 2.407 65 V HA -0.275 3.846 4.120 0.001 0.000 0.248 65 V C 2.522 178.541 176.094 -0.126 0.000 1.055 65 V CA 2.347 64.578 62.300 -0.114 0.000 1.049 65 V CB -0.673 31.073 31.823 -0.129 0.000 0.662 65 V HN 0.787 nan 8.190 nan 0.000 0.455 66 E N -0.871 119.234 120.200 -0.157 0.000 2.106 66 E HA -0.242 4.109 4.350 0.001 0.000 0.192 66 E C 2.222 178.736 176.600 -0.144 0.000 0.984 66 E CA 1.040 57.344 56.400 -0.161 0.000 0.806 66 E CB -0.077 29.503 29.700 -0.201 0.000 0.750 66 E HN 0.681 nan 8.360 nan 0.000 0.458 67 H N 0.274 119.288 119.070 -0.092 0.000 2.422 67 H HA -0.120 4.436 4.556 0.001 0.000 0.298 67 H C 2.191 177.345 175.328 -0.290 0.000 1.098 67 H CA 1.365 57.306 56.048 -0.177 0.000 1.315 67 H CB -0.103 29.580 29.762 -0.132 0.000 1.382 67 H HN 0.308 nan 8.280 nan 0.000 0.523 68 I N 0.571 121.085 120.570 -0.095 0.000 2.235 68 I HA -0.213 3.958 4.170 0.001 0.000 0.241 68 I C 2.083 178.137 176.117 -0.105 0.000 1.085 68 I CA 0.751 61.971 61.300 -0.134 0.000 1.378 68 I CB -0.127 37.809 38.000 -0.107 0.000 1.076 68 I HN 0.120 nan 8.210 nan 0.000 0.415 69 N N 1.142 119.790 118.700 -0.087 0.000 2.188 69 N HA -0.136 4.605 4.740 0.001 0.000 0.184 69 N C 1.581 177.072 175.510 -0.032 0.000 1.018 69 N CA 1.271 54.293 53.050 -0.047 0.000 0.858 69 N CB -0.127 38.338 38.487 -0.037 0.000 0.989 69 N HN 0.394 nan 8.380 nan 0.000 0.426 70 K N -0.660 119.713 120.400 -0.044 0.000 2.361 70 K HA 0.173 4.494 4.320 0.001 0.000 0.194 70 K C 0.815 177.395 176.600 -0.034 0.000 1.032 70 K CA 0.529 56.800 56.287 -0.026 0.000 1.048 70 K CB 0.755 33.246 32.500 -0.014 0.000 0.842 70 K HN 0.104 nan 8.250 nan 0.000 0.526 71 T N 0.306 114.809 114.554 -0.085 0.000 3.321 71 T HA 0.180 4.530 4.350 0.001 0.000 0.251 71 T C 1.814 176.413 174.700 -0.168 0.000 0.999 71 T CA -0.127 61.900 62.100 -0.122 0.000 1.186 71 T CB 0.008 68.764 68.868 -0.187 0.000 1.163 71 T HN -0.074 nan 8.240 nan 0.000 0.399 72 I N 2.259 122.658 120.570 -0.285 0.000 2.179 72 I HA -0.139 4.031 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 1.349 62.517 61.300 -0.220 0.000 1.357 72 I CB -0.499 37.337 38.000 -0.274 0.000 1.051 72 I HN 0.252 nan 8.210 nan 0.000 0.409 73 A N 1.809 124.585 122.820 -0.074 0.000 1.859 73 A HA -0.153 4.168 4.320 0.001 0.000 0.217 73 A C 0.198 177.776 177.584 -0.009 0.000 1.198 73 A CA 2.156 54.180 52.037 -0.022 0.000 0.629 73 A CB -2.172 16.828 19.000 -0.001 0.000 0.830 73 A HN 0.306 nan 8.150 nan 0.000 0.446 74 P HA -0.110 nan 4.420 nan 0.000 0.218 74 P C 1.533 178.832 177.300 -0.002 0.000 1.149 74 P CA 1.858 64.955 63.100 -0.004 0.000 0.817 74 P CB -0.153 31.544 31.700 -0.005 0.000 0.785 75 A N 0.545 123.360 122.820 -0.009 0.000 1.873 75 A HA -0.114 4.207 4.320 0.001 0.000 0.215 75 A C 2.453 180.041 177.584 0.006 0.000 1.186 75 A CA 1.307 53.346 52.037 0.002 0.000 0.616 75 A CB -1.534 17.469 19.000 0.005 0.000 0.823 75 A HN 0.102 nan 8.150 nan 0.000 0.442 76 L N -0.438 120.786 121.223 0.003 0.000 2.093 76 L HA -0.137 4.203 4.340 0.001 0.000 0.208 76 L C 2.481 179.360 176.870 0.016 0.000 1.085 76 L CA 0.977 55.823 54.840 0.010 0.000 0.755 76 L CB -0.614 41.450 42.059 0.008 0.000 0.904 76 L HN 0.240 nan 8.230 nan 0.000 0.435 77 V N -0.823 119.101 119.914 0.018 0.000 2.515 77 V HA -0.224 3.896 4.120 0.001 0.000 0.250 77 V C 2.544 178.648 176.094 0.016 0.000 1.058 77 V CA 1.801 64.114 62.300 0.022 0.000 1.064 77 V CB -0.103 31.733 31.823 0.022 0.000 0.675 77 V HN 0.375 nan 8.190 nan 0.000 0.461 78 S N -0.288 115.419 115.700 0.012 0.000 2.368 78 S HA -0.128 4.343 4.470 0.001 0.000 0.224 78 S C 1.916 176.522 174.600 0.011 0.000 1.029 78 S CA 0.937 59.143 58.200 0.010 0.000 0.988 78 S CB -0.232 62.974 63.200 0.009 0.000 0.838 78 S HN 0.506 nan 8.310 nan 0.000 0.462 79 K N 1.358 121.765 120.400 0.012 0.000 2.442 79 K HA 0.025 4.346 4.320 0.001 0.000 0.198 79 K C 0.087 176.694 176.600 0.011 0.000 1.044 79 K CA 0.389 56.683 56.287 0.011 0.000 0.948 79 K CB -0.263 32.244 32.500 0.012 0.000 0.762 79 K HN 0.378 nan 8.250 nan 0.000 0.472 80 K N 0.847 121.255 120.400 0.013 0.000 3.148 80 K HA -0.175 4.146 4.320 0.001 0.000 0.267 80 K C -0.424 176.184 176.600 0.012 0.000 0.996 80 K CA 0.182 56.478 56.287 0.014 0.000 0.737 80 K CB -1.789 30.718 32.500 0.011 0.000 1.308 80 K HN 0.165 nan 8.250 nan 0.000 0.470 81 L N 0.566 121.797 121.223 0.013 0.000 2.395 81 L HA 0.150 4.490 4.340 0.001 0.000 0.269 81 L C 0.775 177.650 176.870 0.007 0.000 1.133 81 L CA -0.614 54.231 54.840 0.010 0.000 0.812 81 L CB 0.728 42.793 42.059 0.010 0.000 1.125 81 L HN 0.193 nan 8.230 nan 0.000 0.452 82 N N 0.253 118.955 118.700 0.003 0.000 2.488 82 N HA 0.099 4.839 4.740 0.001 0.000 0.274 82 N C 0.915 176.418 175.510 -0.010 0.000 1.111 82 N CA -0.434 52.613 53.050 -0.004 0.000 0.974 82 N CB 1.423 39.908 38.487 -0.005 0.000 1.089 82 N HN 0.423 nan 8.380 nan 0.000 0.465 83 V N 0.847 120.743 119.914 -0.030 0.000 2.688 83 V HA -0.217 3.904 4.120 0.001 0.000 0.256 83 V C 1.823 177.897 176.094 -0.034 0.000 1.084 83 V CA 2.119 64.388 62.300 -0.052 0.000 1.103 83 V CB -1.785 29.965 31.823 -0.121 0.000 0.688 83 V HN 0.867 nan 8.190 nan 0.000 0.480 84 T N -1.629 112.910 114.554 -0.025 0.000 3.085 84 T HA 0.017 4.367 4.350 0.001 0.000 0.263 84 T C 0.951 175.703 174.700 0.088 0.000 1.127 84 T CA 0.730 62.859 62.100 0.049 0.000 1.103 84 T CB -0.604 68.280 68.868 0.028 0.000 0.921 84 T HN 0.696 nan 8.240 nan 0.000 0.510 85 E N 1.478 121.701 120.200 0.039 0.000 2.261 85 E HA 0.134 4.485 4.350 0.001 0.000 0.308 85 E C 1.117 177.731 176.600 0.024 0.000 1.400 85 E CA -0.395 56.021 56.400 0.027 0.000 1.542 85 E CB 0.385 30.093 29.700 0.013 0.000 1.369 85 E HN 0.382 nan 8.360 nan 0.000 0.493 86 Q N 1.616 121.436 119.800 0.034 0.000 2.062 86 Q HA -0.288 4.052 4.340 0.001 0.000 0.209 86 Q C 1.847 177.850 176.000 0.005 0.000 0.996 86 Q CA 2.078 57.894 55.803 0.022 0.000 0.859 86 Q CB 0.057 28.802 28.738 0.011 0.000 0.920 86 Q HN 0.505 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 -0.220 4.130 4.350 0.001 0.000 0.194 87 E C 1.775 178.374 176.600 -0.002 0.000 0.994 87 E CA 1.330 57.726 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 0.296 nan 8.360 nan 0.000 0.453 88 K N 0.058 120.458 120.400 0.001 0.000 2.057 88 K HA -0.122 4.199 4.320 0.001 0.000 0.207 88 K C 2.223 178.827 176.600 0.007 0.000 1.049 88 K CA 1.404 57.693 56.287 0.003 0.000 0.931 88 K CB -0.123 32.380 32.500 0.004 0.000 0.714 88 K HN 0.241 nan 8.250 nan 0.000 0.440 89 I N 1.365 121.940 120.570 0.008 0.000 2.202 89 I HA -0.272 3.899 4.170 0.001 0.000 0.242 89 I C 1.803 177.927 176.117 0.011 0.000 1.091 89 I CA 1.186 62.492 61.300 0.010 0.000 1.368 89 I CB -0.268 37.736 38.000 0.008 0.000 1.058 89 I HN 0.117 nan 8.210 nan 0.000 0.410 90 D N 1.126 121.529 120.400 0.006 0.000 2.117 90 D HA -0.161 4.480 4.640 0.001 0.000 0.197 90 D C 2.182 178.488 176.300 0.011 0.000 0.987 90 D CA 1.228 55.232 54.000 0.006 0.000 0.829 90 D CB -0.163 40.636 40.800 -0.002 0.000 0.961 90 D HN 0.304 nan 8.370 nan 0.000 0.460 91 K N 0.389 120.792 120.400 0.006 0.000 2.097 91 K HA -0.063 4.258 4.320 0.001 0.000 0.206 91 K C 2.277 178.885 176.600 0.013 0.000 1.049 91 K CA 0.263 56.552 56.287 0.004 0.000 0.933 91 K CB -0.147 32.352 32.500 -0.001 0.000 0.717 91 K HN 0.159 nan 8.250 nan 0.000 0.442 92 L N 0.923 122.157 121.223 0.020 0.000 2.012 92 L HA -0.220 4.120 4.340 0.001 0.000 0.210 92 L C 2.424 179.327 176.870 0.056 0.000 1.073 92 L CA 1.447 56.306 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 0.314 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 -0.256 4.224 4.480 0.001 0.000 0.263 93 M C 2.186 178.553 176.300 0.111 0.000 1.063 93 M CA 1.744 57.117 55.300 0.122 0.000 1.110 93 M CB -0.361 32.299 32.600 0.099 0.000 1.374 93 M HN 0.255 nan 8.290 nan 0.000 0.411 94 I N 0.116 120.712 120.570 0.044 0.000 2.315 94 I HA -0.257 3.913 4.170 0.001 0.000 0.248 94 I C 2.210 178.311 176.117 -0.027 0.000 1.117 94 I CA 1.382 62.682 61.300 0.000 0.000 1.404 94 I CB -0.256 37.739 38.000 -0.009 0.000 1.071 94 I HN 0.321 nan 8.210 nan 0.000 0.419 95 E N 0.296 120.493 120.200 -0.005 0.000 2.072 95 E HA -0.204 4.147 4.350 0.001 0.000 0.191 95 E C 2.310 178.896 176.600 -0.023 0.000 0.985 95 E CA 1.212 57.602 56.400 -0.017 0.000 0.801 95 E CB -0.078 29.621 29.700 -0.001 0.000 0.750 95 E HN 0.440 nan 8.360 nan 0.000 0.452 96 M N 0.888 120.508 119.600 0.033 0.000 2.117 96 M HA -0.188 4.293 4.480 0.001 0.000 0.262 96 M C 2.223 178.425 176.300 -0.162 0.000 1.065 96 M CA 1.301 56.649 55.300 0.080 0.000 1.114 96 M CB -0.201 32.586 32.600 0.312 0.000 1.361 96 M HN 0.120 nan 8.290 nan 0.000 0.408 97 D N -0.392 119.792 120.400 -0.360 0.000 2.097 97 D HA -0.147 4.494 4.640 0.001 0.000 0.197 97 D C 1.531 177.571 176.300 -0.433 0.000 0.984 97 D CA 1.820 55.325 54.000 -0.826 0.000 0.826 97 D CB 0.043 40.484 40.800 -0.598 0.000 0.973 97 D HN 0.497 nan 8.370 nan 0.000 0.460 98 G N 0.533 109.192 108.800 -0.235 0.000 2.196 98 G HA2 -0.290 3.670 3.960 0.001 0.000 0.268 98 G HA3 -0.290 3.670 3.960 0.001 0.000 0.268 98 G C 0.607 175.425 174.900 -0.137 0.000 0.975 98 G CA 1.389 46.397 45.100 -0.153 0.000 0.648 98 G HN 0.720 nan 8.290 nan 0.000 0.538 99 T N -3.006 111.451 114.554 -0.161 0.000 2.952 99 T HA 0.698 5.049 4.350 0.001 0.000 0.286 99 T C 0.932 175.581 174.700 -0.085 0.000 1.024 99 T CA 0.415 62.444 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 0.064 nan 8.240 nan 0.000 0.515 100 E N 1.351 121.517 120.200 -0.057 0.000 2.077 100 E HA -0.107 4.244 4.350 0.001 0.000 0.193 100 E C 0.958 177.541 176.600 -0.029 0.000 0.989 100 E CA 1.717 58.095 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 0.800 nan 8.360 nan 0.000 0.452 101 N N -0.152 118.531 118.700 -0.029 0.000 2.328 101 N HA 0.180 4.921 4.740 0.001 0.000 0.247 101 N C -0.995 174.496 175.510 -0.031 0.000 1.165 101 N CA -0.063 52.977 53.050 -0.016 0.000 0.873 101 N CB 0.478 38.968 38.487 0.005 0.000 1.125 101 N HN 0.008 nan 8.380 nan 0.000 0.513 102 K N -0.203 120.160 120.400 -0.062 0.000 3.077 102 K HA -0.184 4.137 4.320 0.001 0.000 0.264 102 K C 0.361 176.910 176.600 -0.083 0.000 1.008 102 K CA 0.742 56.977 56.287 -0.085 0.000 0.740 102 K CB -1.884 30.596 32.500 -0.034 0.000 1.273 102 K HN 0.431 nan 8.250 nan 0.000 0.477 103 S N -0.922 114.721 115.700 -0.095 0.000 2.593 103 S HA -0.019 4.452 4.470 0.001 0.000 0.217 103 S C 1.517 176.050 174.600 -0.111 0.000 0.966 103 S CA 0.498 58.656 58.200 -0.070 0.000 0.914 103 S CB 0.413 63.587 63.200 -0.044 0.000 0.776 103 S HN 0.485 nan 8.310 nan 0.000 0.523 104 K N 0.866 121.122 120.400 -0.239 0.000 2.128 104 K HA 0.229 4.550 4.320 0.001 0.000 0.202 104 K C 1.171 177.553 176.600 -0.364 0.000 1.050 104 K CA 0.883 56.973 56.287 -0.329 0.000 0.966 104 K CB -0.098 32.079 32.500 -0.539 0.000 0.759 104 K HN 0.494 nan 8.250 nan 0.000 0.454 105 F N 0.116 119.857 119.950 -0.348 0.000 2.622 105 F HA 0.295 4.822 4.527 0.001 0.000 0.288 105 F C 0.744 176.469 175.800 -0.125 0.000 1.120 105 F CA -0.163 57.562 58.000 -0.457 0.000 1.423 105 F CB 1.138 40.001 39.000 -0.228 0.000 1.127 105 F HN 0.209 nan 8.300 nan 0.000 0.588 106 G N 0.748 109.604 108.800 0.093 0.000 2.788 106 G HA2 0.008 3.968 3.960 0.001 0.000 0.686 106 G HA3 0.008 3.968 3.960 0.001 0.000 0.686 106 G C 0.346 175.290 174.900 0.073 0.000 1.147 106 G CA -0.581 44.569 45.100 0.083 0.000 0.755 106 G HN 0.313 nan 8.290 nan 0.000 0.634 107 A N 1.672 124.514 122.820 0.037 0.000 2.015 107 A HA -0.036 4.284 4.320 0.001 0.000 0.219 107 A C 2.288 179.883 177.584 0.018 0.000 1.163 107 A CA 2.192 54.244 52.037 0.024 0.000 0.646 107 A CB -0.421 18.585 19.000 0.011 0.000 0.806 107 A HN 1.542 nan 8.150 nan 0.000 0.448 108 N N 1.063 119.775 118.700 0.019 0.000 2.244 108 N HA -0.011 4.729 4.740 0.001 0.000 0.183 108 N C 1.558 177.067 175.510 -0.001 0.000 1.016 108 N CA 1.656 54.705 53.050 -0.001 0.000 0.866 108 N CB -0.792 37.690 38.487 -0.009 0.000 0.980 108 N HN 0.359 nan 8.380 nan 0.000 0.430 109 A N 1.353 124.194 122.820 0.034 0.000 1.872 109 A HA 0.125 4.446 4.320 0.001 0.000 0.214 109 A C 2.389 179.979 177.584 0.009 0.000 1.187 109 A CA 0.769 52.822 52.037 0.026 0.000 0.614 109 A CB -0.662 18.389 19.000 0.085 0.000 0.826 109 A HN 0.230 nan 8.150 nan 0.000 0.442 110 I N -0.720 119.879 120.570 0.048 0.000 2.202 110 I HA -0.213 3.957 4.170 0.001 0.000 0.242 110 I C 2.430 178.541 176.117 -0.010 0.000 1.091 110 I CA 1.164 62.488 61.300 0.041 0.000 1.368 110 I CB -0.249 37.801 38.000 0.084 0.000 1.058 110 I HN 0.381 nan 8.210 nan 0.000 0.410 111 L N 1.226 122.435 121.223 -0.024 0.000 2.046 111 L HA -0.084 4.256 4.340 0.001 0.000 0.208 111 L C 2.349 179.161 176.870 -0.097 0.000 1.077 111 L CA 2.170 56.969 54.840 -0.067 0.000 0.747 111 L CB -1.221 40.798 42.059 -0.066 0.000 0.896 111 L HN 0.198 nan 8.230 nan 0.000 0.432 112 G N -0.976 107.779 108.800 -0.075 0.000 2.476 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 112 G HA3 -0.242 3.718 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 1.272 46.322 45.100 -0.083 0.000 0.768 112 G HN 0.352 nan 8.290 nan 0.000 0.560 113 V N 0.458 120.335 119.914 -0.062 0.000 2.379 113 V HA -0.141 3.979 4.120 0.001 0.000 0.245 113 V C 2.970 179.029 176.094 -0.058 0.000 1.044 113 V CA 2.038 64.309 62.300 -0.048 0.000 1.036 113 V CB -0.366 31.434 31.823 -0.037 0.000 0.664 113 V HN 0.463 nan 8.190 nan 0.000 0.453 114 S N -0.099 115.559 115.700 -0.071 0.000 2.365 114 S HA -0.206 4.264 4.470 0.001 0.000 0.225 114 S C 1.941 176.458 174.600 -0.138 0.000 1.039 114 S CA 1.979 60.129 58.200 -0.084 0.000 1.033 114 S CB -0.360 62.788 63.200 -0.087 0.000 0.887 114 S HN 0.501 nan 8.310 nan 0.000 0.447 115 L N 0.880 121.962 121.223 -0.235 0.000 2.017 115 L HA -0.086 4.254 4.340 0.001 0.000 0.208 115 L C 2.920 179.691 176.870 -0.166 0.000 1.073 115 L CA 1.323 55.925 54.840 -0.397 0.000 0.745 115 L CB -0.727 41.034 42.059 -0.497 0.000 0.894 115 L HN 0.398 nan 8.230 nan 0.000 0.432 116 A N -0.451 122.317 122.820 -0.086 0.000 1.933 116 A HA -0.127 4.194 4.320 0.001 0.000 0.218 116 A C 2.356 179.931 177.584 -0.015 0.000 1.175 116 A CA 1.577 53.611 52.037 -0.005 0.000 0.628 116 A CB -0.741 18.264 19.000 0.008 0.000 0.814 116 A HN 0.196 nan 8.150 nan 0.000 0.444 117 V N -1.216 118.677 119.914 -0.035 0.000 2.358 117 V HA -0.288 3.832 4.120 0.001 0.000 0.246 117 V C 2.660 178.727 176.094 -0.046 0.000 1.047 117 V CA 1.908 64.181 62.300 -0.045 0.000 1.035 117 V CB -0.914 30.897 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 0.025 0.000 2.429 118 C HA -0.174 4.287 4.460 0.001 0.000 0.277 118 C C 2.839 177.895 174.990 0.109 0.000 1.262 118 C CA 1.429 60.542 59.018 0.158 0.000 1.733 118 C CB -1.001 26.902 27.740 0.271 0.000 2.010 118 C HN 0.559 nan 8.230 nan 0.000 0.483 119 K N 0.623 121.065 120.400 0.070 0.000 2.097 119 K HA -0.074 4.247 4.320 0.001 0.000 0.206 119 K C 2.233 178.596 176.600 -0.396 0.000 1.049 119 K CA 1.536 57.822 56.287 -0.002 0.000 0.933 119 K CB -0.325 32.260 32.500 0.141 0.000 0.717 119 K HN 0.566 nan 8.250 nan 0.000 0.442 120 A N 1.251 123.651 122.820 -0.699 0.000 1.930 120 A HA -0.046 4.274 4.320 0.001 0.000 0.217 120 A C 2.406 179.518 177.584 -0.787 0.000 1.175 120 A CA 1.685 52.842 52.037 -1.466 0.000 0.627 120 A CB -1.002 17.404 19.000 -0.989 0.000 0.815 120 A HN 0.410 nan 8.150 nan 0.000 0.443 121 G N -0.348 108.157 108.800 -0.492 0.000 2.418 121 G HA2 0.004 3.965 3.960 0.001 0.000 0.217 121 G HA3 0.004 3.965 3.960 0.001 0.000 0.217 121 G C 1.728 176.146 174.900 -0.804 0.000 1.158 121 G CA 1.407 46.194 45.100 -0.521 0.000 0.771 121 G HN 0.744 nan 8.290 nan 0.000 0.545 122 A N 0.196 122.550 122.820 -0.777 0.000 1.877 122 A HA 0.057 4.377 4.320 0.001 0.000 0.216 122 A C 2.574 179.960 177.584 -0.330 0.000 1.186 122 A CA 1.870 53.577 52.037 -0.549 0.000 0.620 122 A CB -0.721 18.128 19.000 -0.252 0.000 0.822 122 A HN 0.266 nan 8.150 nan 0.000 0.443 123 V N 0.094 119.837 119.914 -0.285 0.000 2.626 123 V HA -0.208 3.913 4.120 0.001 0.000 0.252 123 V C 2.522 178.536 176.094 -0.134 0.000 1.067 123 V CA 2.277 64.498 62.300 -0.131 0.000 1.081 123 V CB -0.673 31.183 31.823 0.055 0.000 0.686 123 V HN 0.723 nan 8.190 nan 0.000 0.468 124 E N 1.046 121.106 120.200 -0.233 0.000 2.077 124 E HA -0.204 4.146 4.350 0.001 0.000 0.193 124 E C 2.060 178.584 176.600 -0.126 0.000 0.989 124 E CA 1.478 57.782 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 0.541 nan 8.360 nan 0.000 0.452 125 K N -1.019 119.277 120.400 -0.174 0.000 2.487 125 K HA 0.146 4.467 4.320 0.001 0.000 0.192 125 K C 0.778 177.325 176.600 -0.089 0.000 1.027 125 K CA 0.506 56.721 56.287 -0.119 0.000 1.054 125 K CB 0.295 32.718 32.500 -0.129 0.000 0.824 125 K HN 0.273 nan 8.250 nan 0.000 0.510 126 G N 2.014 110.760 108.800 -0.091 0.000 2.273 126 G HA2 -0.240 3.721 3.960 0.001 0.000 0.280 126 G HA3 -0.240 3.721 3.960 0.001 0.000 0.280 126 G C -0.276 174.580 174.900 -0.073 0.000 1.047 126 G CA 0.354 45.417 45.100 -0.062 0.000 0.869 126 G HN 0.227 nan 8.290 nan 0.000 0.502 127 V N -0.284 119.565 119.914 -0.109 0.000 2.962 127 V HA 0.781 4.901 4.120 0.001 0.000 0.313 127 V C -2.088 173.889 176.094 -0.194 0.000 1.099 127 V CA -2.046 60.176 62.300 -0.130 0.000 0.971 127 V CB 2.356 34.115 31.823 -0.107 0.000 1.028 127 V HN 0.098 nan 8.190 nan 0.000 0.430 128 P HA 0.101 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 -0.110 62.714 63.100 -0.459 0.000 0.780 128 P CB 0.547 31.724 31.700 -0.871 0.000 0.898 129 L N 3.775 124.809 121.223 -0.314 0.000 2.013 129 L HA -0.232 4.109 4.340 0.001 0.000 0.212 129 L C 2.114 178.879 176.870 -0.175 0.000 1.073 129 L CA 2.003 56.742 54.840 -0.168 0.000 0.753 129 L CB -1.735 40.271 42.059 -0.088 0.000 0.890 129 L HN 0.503 nan 8.230 nan 0.000 0.432 130 Y N -1.469 118.783 120.300 -0.080 0.000 2.333 130 Y HA -0.140 4.410 4.550 0.001 0.000 0.290 130 Y C 2.569 178.440 175.900 -0.049 0.000 1.144 130 Y CA 1.268 59.310 58.100 -0.098 0.000 1.228 130 Y CB -1.092 37.306 38.460 -0.103 0.000 0.985 130 Y HN 0.133 nan 8.280 nan 0.000 0.542 131 R N 0.276 120.563 120.500 -0.355 0.000 2.073 131 R HA -0.154 4.187 4.340 0.001 0.000 0.229 131 R C 2.156 178.440 176.300 -0.026 0.000 1.120 131 R CA 1.931 57.955 56.100 -0.127 0.000 0.967 131 R CB -1.256 28.908 30.300 -0.228 0.000 0.862 131 R HN 0.586 nan 8.270 nan 0.000 0.436 132 H N 0.124 119.104 119.070 -0.151 0.000 2.353 132 H HA -0.008 4.549 4.556 0.001 0.000 0.300 132 H C 1.648 176.945 175.328 -0.052 0.000 1.090 132 H CA 2.123 58.115 56.048 -0.093 0.000 1.327 132 H CB -0.037 29.665 29.762 -0.100 0.000 1.383 132 H HN 0.157 nan 8.280 nan 0.000 0.508 133 I N 0.423 120.937 120.570 -0.093 0.000 2.252 133 I HA -0.184 3.986 4.170 0.001 0.000 0.245 133 I C 2.666 178.726 176.117 -0.095 0.000 1.102 133 I CA 1.178 62.398 61.300 -0.133 0.000 1.385 133 I CB -1.605 36.343 38.000 -0.087 0.000 1.064 133 I HN 0.409 nan 8.210 nan 0.000 0.414 134 A N 1.120 123.918 122.820 -0.036 0.000 1.883 134 A HA -0.246 4.074 4.320 0.001 0.000 0.217 134 A C 2.004 179.565 177.584 -0.038 0.000 1.186 134 A CA 2.183 54.212 52.037 -0.013 0.000 0.624 134 A CB -0.699 18.322 19.000 0.034 0.000 0.822 134 A HN 0.356 nan 8.150 nan 0.000 0.444 135 D N 0.136 120.505 120.400 -0.050 0.000 2.092 135 D HA -0.156 4.485 4.640 0.001 0.000 0.193 135 D C 1.923 178.170 176.300 -0.089 0.000 0.994 135 D CA 1.369 55.337 54.000 -0.053 0.000 0.828 135 D CB -0.534 40.251 40.800 -0.025 0.000 0.963 135 D HN 0.455 nan 8.370 nan 0.000 0.450 136 L N 0.375 121.494 121.223 -0.174 0.000 2.127 136 L HA -0.133 4.207 4.340 0.001 0.000 0.211 136 L C 2.272 179.087 176.870 -0.092 0.000 1.089 136 L CA 1.116 55.858 54.840 -0.164 0.000 0.757 136 L CB -0.319 41.589 42.059 -0.251 0.000 0.899 136 L HN -0.010 nan 8.230 nan 0.000 0.434 137 A N -0.655 122.120 122.820 -0.075 0.000 2.178 137 A HA 0.304 4.624 4.320 0.001 0.000 0.211 137 A C 1.641 179.204 177.584 -0.036 0.000 1.157 137 A CA 0.681 52.690 52.037 -0.046 0.000 0.780 137 A CB -0.237 18.743 19.000 -0.034 0.000 0.828 137 A HN 0.486 nan 8.150 nan 0.000 0.476 138 G N -0.285 108.494 108.800 -0.036 0.000 2.212 138 G HA2 -0.233 3.728 3.960 0.001 0.000 0.255 138 G HA3 -0.233 3.728 3.960 0.001 0.000 0.255 138 G C -0.353 174.536 174.900 -0.017 0.000 1.062 138 G CA 0.158 45.243 45.100 -0.025 0.000 0.815 138 G HN 0.658 nan 8.290 nan 0.000 0.497 139 N N -0.536 118.155 118.700 -0.014 0.000 2.361 139 N HA 0.577 5.318 4.740 0.001 0.000 0.302 139 N C 1.198 176.710 175.510 0.003 0.000 1.074 139 N CA -0.323 52.724 53.050 -0.005 0.000 0.850 139 N CB 1.489 39.974 38.487 -0.002 0.000 1.228 139 N HN 0.225 nan 8.380 nan 0.000 0.491 140 S N 0.548 116.252 115.700 0.006 0.000 2.502 140 S HA 0.099 4.569 4.470 0.001 0.000 0.228 140 S C 0.473 175.087 174.600 0.022 0.000 1.061 140 S CA 0.058 58.265 58.200 0.013 0.000 0.935 140 S CB 0.168 63.373 63.200 0.009 0.000 0.809 140 S HN 0.523 nan 8.310 nan 0.000 0.510 141 E N 0.700 120.910 120.200 0.017 0.000 2.283 141 E HA 0.634 4.985 4.350 0.001 0.000 0.271 141 E C -1.466 175.146 176.600 0.020 0.000 1.031 141 E CA -0.573 55.839 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 0.044 nan 8.360 nan 0.000 0.401 142 V N 2.853 122.778 119.914 0.017 0.000 2.789 142 V HA 0.490 4.611 4.120 0.001 0.000 0.311 142 V C -0.961 175.112 176.094 -0.035 0.000 1.073 142 V CA -0.670 61.630 62.300 -0.001 0.000 0.921 142 V CB 1.813 33.654 31.823 0.030 0.000 1.009 142 V HN 0.554 nan 8.190 nan 0.000 0.426 143 I N 2.520 123.058 120.570 -0.053 0.000 2.827 143 I HA 0.563 4.734 4.170 0.001 0.000 0.298 143 I C -1.320 174.771 176.117 -0.044 0.000 1.235 143 I CA -0.727 60.551 61.300 -0.037 0.000 1.021 143 I CB 1.770 39.765 38.000 -0.009 0.000 1.259 143 I HN 0.257 nan 8.210 nan 0.000 0.427 144 L N 5.920 127.151 121.223 0.013 0.000 2.410 144 L HA 0.429 4.770 4.340 0.001 0.000 0.273 144 L C -1.992 174.985 176.870 0.179 0.000 1.152 144 L CA -0.949 53.923 54.840 0.053 0.000 0.855 144 L CB 0.060 42.227 42.059 0.180 0.000 1.129 144 L HN 0.608 nan 8.230 nan 0.000 0.463 145 P HA 0.189 nan 4.420 nan 0.000 0.278 145 P C -0.609 176.885 177.300 0.322 0.000 1.266 145 P CA -0.518 62.660 63.100 0.130 0.000 0.807 145 P CB 1.470 33.211 31.700 0.068 0.000 1.094 146 V N 2.696 122.685 119.914 0.125 0.000 2.498 146 V HA 0.257 4.377 4.120 0.001 0.000 0.279 146 V C -1.747 174.386 176.094 0.064 0.000 1.048 146 V CA -1.619 60.764 62.300 0.139 0.000 0.967 146 V CB 0.819 32.557 31.823 -0.141 0.000 0.988 146 V HN 0.604 nan 8.190 nan 0.000 0.473 147 P HA 0.426 nan 4.420 nan 0.000 0.290 147 P C -1.137 175.822 177.300 -0.569 0.000 1.276 147 P CA -0.556 62.378 63.100 -0.276 0.000 0.808 147 P CB 1.726 33.134 31.700 -0.486 0.000 0.966 148 A N 4.173 126.704 122.820 -0.482 0.000 2.277 148 A HA 0.568 4.888 4.320 0.001 0.000 0.318 148 A C -0.743 176.638 177.584 -0.338 0.000 1.339 148 A CA -0.599 51.228 52.037 -0.351 0.000 0.875 148 A CB -0.396 18.496 19.000 -0.181 0.000 1.158 148 A HN 0.348 nan 8.150 nan 0.000 0.514 149 F N 1.822 121.748 119.950 -0.040 0.000 2.421 149 F HA 0.218 4.745 4.527 0.001 0.000 0.358 149 F C 1.105 176.914 175.800 0.014 0.000 1.115 149 F CA -0.353 57.624 58.000 -0.039 0.000 1.160 149 F CB 0.871 39.783 39.000 -0.147 0.000 1.123 149 F HN 0.700 nan 8.300 nan 0.000 0.508 150 N N 3.480 122.306 118.700 0.210 0.000 2.549 150 N HA 0.129 4.870 4.740 0.001 0.000 0.267 150 N C 0.910 176.535 175.510 0.192 0.000 1.182 150 N CA -0.294 52.874 53.050 0.196 0.000 1.019 150 N CB 0.565 39.181 38.487 0.215 0.000 1.380 150 N HN 0.613 nan 8.380 nan 0.000 0.505 151 V N 1.487 121.527 119.914 0.210 0.000 3.541 151 V HA 0.317 4.437 4.120 0.001 0.000 0.267 151 V C 0.580 176.787 176.094 0.189 0.000 1.213 151 V CA 0.465 62.893 62.300 0.213 0.000 1.149 151 V CB -0.356 31.638 31.823 0.285 0.000 0.822 151 V HN 0.444 nan 8.190 nan 0.000 0.462 152 I N 1.461 122.155 120.570 0.206 0.000 2.512 152 I HA 0.428 4.598 4.170 0.001 0.000 0.287 152 I C -0.909 175.345 176.117 0.228 0.000 1.069 152 I CA -0.360 61.027 61.300 0.145 0.000 1.056 152 I CB 2.027 39.999 38.000 -0.046 0.000 1.229 152 I HN 0.223 nan 8.210 nan 0.000 0.429 153 N N 3.617 122.422 118.700 0.175 0.000 2.405 153 N HA 0.752 5.493 4.740 0.001 0.000 0.299 153 N C -0.163 175.456 175.510 0.182 0.000 1.075 153 N CA -0.528 52.652 53.050 0.217 0.000 0.884 153 N CB 2.560 41.164 38.487 0.196 0.000 1.194 153 N HN 0.723 nan 8.380 nan 0.000 0.491 154 G N -0.379 108.551 108.800 0.216 0.000 2.976 154 G HA2 0.666 4.626 3.960 0.001 0.000 0.276 154 G HA3 0.666 4.626 3.960 0.001 0.000 0.276 154 G C 0.121 175.115 174.900 0.157 0.000 1.207 154 G CA -0.088 45.120 45.100 0.180 0.000 0.803 154 G HN 0.793 nan 8.290 nan 0.000 0.572 155 G N -0.245 108.682 108.800 0.211 0.000 2.594 155 G HA2 -0.219 3.742 3.960 0.001 0.000 0.297 155 G HA3 -0.219 3.742 3.960 0.001 0.000 0.297 155 G C 1.293 176.346 174.900 0.256 0.000 1.273 155 G CA 1.002 46.306 45.100 0.339 0.000 0.974 155 G HN 1.580 nan 8.290 nan 0.000 0.552 156 S N 0.315 116.167 115.700 0.254 0.000 2.660 156 S HA 0.121 4.591 4.470 0.001 0.000 0.223 156 S C 1.223 176.004 174.600 0.302 0.000 0.963 156 S CA 1.196 59.545 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 0.604 nan 8.310 nan 0.000 0.531 157 H N 0.147 119.290 119.070 0.122 0.000 2.652 157 H HA 0.542 5.099 4.556 0.001 0.000 0.274 157 H C 0.539 175.912 175.328 0.076 0.000 1.021 157 H CA -0.158 55.941 56.048 0.086 0.000 1.187 157 H CB 0.563 30.376 29.762 0.084 0.000 1.505 157 H HN 0.347 nan 8.280 nan 0.000 0.530 158 A N 0.466 123.396 122.820 0.183 0.000 2.587 158 A HA 0.567 4.887 4.320 0.001 0.000 0.293 158 A C -0.076 177.543 177.584 0.059 0.000 1.087 158 A CA -0.423 51.681 52.037 0.112 0.000 0.692 158 A CB 1.168 20.232 19.000 0.107 0.000 1.291 158 A HN 0.220 nan 8.150 nan 0.000 0.407 159 G N 1.590 110.412 108.800 0.038 0.000 2.807 159 G HA2 0.487 4.447 3.960 0.001 0.000 0.316 159 G HA3 0.487 4.447 3.960 0.001 0.000 0.316 159 G C -0.469 174.423 174.900 -0.014 0.000 0.900 159 G CA -0.001 45.105 45.100 0.009 0.000 1.499 159 G HN 1.169 nan 8.290 nan 0.000 0.484 160 N N -0.455 118.223 118.700 -0.037 0.000 3.261 160 N HA 0.161 4.902 4.740 0.001 0.000 0.248 160 N C 0.352 175.808 175.510 -0.089 0.000 1.498 160 N CA -1.029 51.985 53.050 -0.060 0.000 0.884 160 N CB 0.951 39.400 38.487 -0.063 0.000 1.428 160 N HN 0.023 nan 8.380 nan 0.000 0.517 161 K N -0.746 119.598 120.400 -0.094 0.000 2.228 161 K HA 0.168 4.488 4.320 0.001 0.000 0.202 161 K C 0.192 176.734 176.600 -0.096 0.000 1.051 161 K CA -0.073 56.146 56.287 -0.113 0.000 0.960 161 K CB -0.192 32.258 32.500 -0.083 0.000 0.743 161 K HN 0.343 nan 8.250 nan 0.000 0.458 162 L N 1.695 122.884 121.223 -0.058 0.000 2.841 162 L HA -0.201 4.139 4.340 0.001 0.000 0.282 162 L C 1.058 177.973 176.870 0.076 0.000 1.130 162 L CA 0.230 55.074 54.840 0.007 0.000 0.996 162 L CB 0.173 42.231 42.059 -0.001 0.000 1.364 162 L HN 0.141 nan 8.230 nan 0.000 0.466 163 A N 5.881 128.761 122.820 0.101 0.000 1.897 163 A HA 0.001 4.321 4.320 0.001 0.000 0.215 163 A C 1.245 179.046 177.584 0.361 0.000 1.181 163 A CA 0.758 52.938 52.037 0.239 0.000 0.620 163 A CB -0.231 18.764 19.000 -0.007 0.000 0.821 163 A HN 0.703 nan 8.150 nan 0.000 0.443 164 M N 0.260 120.026 119.600 0.277 0.000 2.228 164 M HA 0.057 4.537 4.480 0.001 0.000 0.351 164 M C 1.210 177.651 176.300 0.236 0.000 1.233 164 M CA -0.028 55.430 55.300 0.263 0.000 1.129 164 M CB 0.997 33.667 32.600 0.118 0.000 1.604 164 M HN 0.525 nan 8.290 nan 0.000 0.457 165 Q N 2.352 122.216 119.800 0.107 0.000 2.016 165 Q HA -0.082 4.258 4.340 0.001 0.000 0.200 165 Q C -0.410 175.617 176.000 0.045 0.000 0.978 165 Q CA 1.386 57.195 55.803 0.010 0.000 0.833 165 Q CB 0.491 29.135 28.738 -0.156 0.000 0.895 165 Q HN 0.674 nan 8.270 nan 0.000 0.427 166 E N -0.782 119.379 120.200 -0.066 0.000 2.272 166 E HA 0.341 4.691 4.350 0.001 0.000 0.269 166 E C -1.618 174.846 176.600 -0.227 0.000 0.877 166 E CA -0.494 55.914 56.400 0.013 0.000 0.755 166 E CB 1.638 31.363 29.700 0.042 0.000 1.192 166 E HN 0.025 nan 8.360 nan 0.000 0.422 167 F N 2.429 122.397 119.950 0.030 0.000 2.430 167 F HA 0.407 4.934 4.527 0.001 0.000 0.362 167 F C -0.141 175.678 175.800 0.032 0.000 1.103 167 F CA -0.512 57.489 58.000 0.001 0.000 1.045 167 F CB 0.855 39.842 39.000 -0.023 0.000 1.276 167 F HN 0.205 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 -0.475 175.874 176.300 0.081 0.000 1.187 168 M CA -0.851 54.507 55.300 0.097 0.000 0.993 168 M CB 2.350 34.969 32.600 0.033 0.000 1.666 168 M HN 0.439 nan 8.290 nan 0.000 0.461 169 I N 0.328 120.964 120.570 0.111 0.000 2.474 169 I HA 0.670 4.841 4.170 0.001 0.000 0.294 169 I C -1.564 174.586 176.117 0.054 0.000 1.005 169 I CA -1.096 60.259 61.300 0.092 0.000 1.113 169 I CB 1.426 39.502 38.000 0.128 0.000 1.289 169 I HN 0.416 nan 8.210 nan 0.000 0.436 170 L N 6.908 128.113 121.223 -0.031 0.000 2.343 170 L HA 0.520 4.860 4.340 0.001 0.000 0.278 170 L C -2.416 174.401 176.870 -0.088 0.000 0.996 170 L CA -1.328 53.436 54.840 -0.127 0.000 0.831 170 L CB 1.681 43.560 42.059 -0.300 0.000 1.232 170 L HN 0.422 nan 8.230 nan 0.000 0.413 171 P HA 0.086 nan 4.420 nan 0.000 0.225 171 P C 1.218 178.529 177.300 0.019 0.000 1.813 171 P CA -0.251 62.829 63.100 -0.034 0.000 1.013 171 P CB 0.276 31.936 31.700 -0.066 0.000 1.961 172 V N -0.949 118.944 119.914 -0.034 0.000 2.568 172 V HA -0.095 4.025 4.120 0.001 0.000 0.253 172 V C 1.884 178.034 176.094 0.094 0.000 1.072 172 V CA 2.215 64.508 62.300 -0.011 0.000 1.084 172 V CB -1.693 30.106 31.823 -0.040 0.000 0.676 172 V HN 0.322 nan 8.190 nan 0.000 0.469 173 G N -0.177 108.673 108.800 0.084 0.000 3.026 173 G HA2 0.426 4.387 3.960 0.001 0.000 0.208 173 G HA3 0.426 4.387 3.960 0.001 0.000 0.208 173 G C 0.665 175.636 174.900 0.119 0.000 1.169 173 G CA 0.368 45.529 45.100 0.102 0.000 0.788 173 G HN 0.966 nan 8.290 nan 0.000 0.533 174 A N -0.195 122.715 122.820 0.151 0.000 2.425 174 A HA 0.620 4.940 4.320 0.001 0.000 0.242 174 A C 1.766 179.420 177.584 0.117 0.000 1.077 174 A CA 0.447 52.516 52.037 0.053 0.000 0.781 174 A CB 0.621 19.554 19.000 -0.111 0.000 1.020 174 A HN 0.679 nan 8.150 nan 0.000 0.494 175 A N 1.547 124.357 122.820 -0.017 0.000 2.016 175 A HA 0.133 4.454 4.320 0.001 0.000 0.217 175 A C 0.823 178.377 177.584 -0.051 0.000 1.162 175 A CA 1.254 53.300 52.037 0.015 0.000 0.662 175 A CB -0.588 18.406 19.000 -0.009 0.000 0.812 175 A HN 1.048 nan 8.150 nan 0.000 0.450 176 N N -4.764 113.711 118.700 -0.375 0.000 3.308 176 N HA 0.211 4.952 4.740 0.001 0.000 0.276 176 N C 0.269 175.119 175.510 -1.100 0.000 1.533 176 N CA -0.437 52.245 53.050 -0.614 0.000 0.878 176 N CB 0.117 38.475 38.487 -0.216 0.000 1.566 176 N HN -0.119 nan 8.380 nan 0.000 0.546 177 F N 1.655 121.071 119.950 -0.889 0.000 2.146 177 F HA 0.016 4.543 4.527 0.001 0.000 0.298 177 F C 2.798 178.400 175.800 -0.331 0.000 1.096 177 F CA 1.680 59.318 58.000 -0.605 0.000 1.275 177 F CB -0.097 38.769 39.000 -0.224 0.000 1.008 177 F HN 0.569 nan 8.300 nan 0.000 0.480 178 R N 0.268 120.650 120.500 -0.197 0.000 2.091 178 R HA -0.226 4.115 4.340 0.001 0.000 0.238 178 R C 2.102 178.232 176.300 -0.282 0.000 1.136 178 R CA 1.954 57.946 56.100 -0.181 0.000 0.959 178 R CB -1.354 28.910 30.300 -0.061 0.000 0.856 178 R HN 0.441 nan 8.270 nan 0.000 0.437 179 E N 1.005 121.027 120.200 -0.297 0.000 2.204 179 E HA -0.144 4.206 4.350 0.001 0.000 0.194 179 E C 1.994 178.383 176.600 -0.352 0.000 0.989 179 E CA 0.944 57.183 56.400 -0.268 0.000 0.824 179 E CB -0.049 29.523 29.700 -0.213 0.000 0.756 179 E HN 0.513 nan 8.360 nan 0.000 0.477 180 A N 0.852 123.380 122.820 -0.487 0.000 1.933 180 A HA -0.170 4.151 4.320 0.001 0.000 0.218 180 A C 2.111 179.460 177.584 -0.391 0.000 1.175 180 A CA 1.256 53.032 52.037 -0.436 0.000 0.628 180 A CB -0.302 18.370 19.000 -0.546 0.000 0.814 180 A HN 0.248 nan 8.150 nan 0.000 0.444 181 M N -0.710 118.581 119.600 -0.515 0.000 2.099 181 M HA -0.080 4.400 4.480 0.001 0.000 0.262 181 M C 2.225 178.314 176.300 -0.352 0.000 1.067 181 M CA 1.764 56.823 55.300 -0.401 0.000 1.124 181 M CB -1.237 31.164 32.600 -0.332 0.000 1.353 181 M HN 0.612 nan 8.290 nan 0.000 0.410 182 R N 0.547 120.882 120.500 -0.275 0.000 2.091 182 R HA -0.132 4.209 4.340 0.001 0.000 0.238 182 R C 2.078 178.236 176.300 -0.238 0.000 1.136 182 R CA 1.504 57.485 56.100 -0.198 0.000 0.959 182 R CB -0.322 29.900 30.300 -0.130 0.000 0.856 182 R HN 0.323 nan 8.270 nan 0.000 0.437 183 I N 0.306 120.662 120.570 -0.356 0.000 2.252 183 I HA -0.158 4.013 4.170 0.001 0.000 0.245 183 I C 2.525 178.419 176.117 -0.372 0.000 1.102 183 I CA 1.382 62.369 61.300 -0.522 0.000 1.385 183 I CB -0.671 36.888 38.000 -0.736 0.000 1.064 183 I HN 0.422 nan 8.210 nan 0.000 0.414 184 G N 0.628 109.169 108.800 -0.432 0.000 2.446 184 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 184 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 184 G C 1.860 176.345 174.900 -0.693 0.000 1.168 184 G CA 0.933 45.584 45.100 -0.748 0.000 0.771 184 G HN 0.493 nan 8.290 nan 0.000 0.551 185 A N 0.762 123.224 122.820 -0.598 0.000 1.877 185 A HA -0.011 4.310 4.320 0.001 0.000 0.216 185 A C 2.178 179.601 177.584 -0.268 0.000 1.186 185 A CA 1.953 53.713 52.037 -0.462 0.000 0.620 185 A CB -0.440 18.395 19.000 -0.274 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 -0.069 0.000 2.077 186 E HA -0.129 4.222 4.350 0.001 0.000 0.193 186 E C 1.988 178.645 176.600 0.095 0.000 0.989 186 E CA 1.336 57.798 56.400 0.104 0.000 0.800 186 E CB -0.259 29.559 29.700 0.197 0.000 0.746 186 E HN 0.401 nan 8.360 nan 0.000 0.452 187 V N 0.693 120.639 119.914 0.053 0.000 2.358 187 V HA -0.266 3.854 4.120 0.001 0.000 0.246 187 V C 2.022 178.158 176.094 0.069 0.000 1.047 187 V CA 1.796 64.144 62.300 0.081 0.000 1.035 187 V CB -0.584 31.281 31.823 0.071 0.000 0.658 187 V HN 0.310 nan 8.190 nan 0.000 0.452 188 Y N 0.956 121.164 120.300 -0.153 0.000 2.097 188 Y HA -0.294 4.257 4.550 0.001 0.000 0.282 188 Y C 2.779 178.707 175.900 0.047 0.000 1.152 188 Y CA 2.191 60.223 58.100 -0.114 0.000 1.136 188 Y CB -0.460 37.768 38.460 -0.387 0.000 0.975 188 Y HN 0.370 nan 8.280 nan 0.000 0.498 189 H N -0.414 118.739 119.070 0.139 0.000 2.387 189 H HA -0.137 4.420 4.556 0.001 0.000 0.299 189 H C 2.067 177.375 175.328 -0.033 0.000 1.090 189 H CA 1.379 57.452 56.048 0.041 0.000 1.332 189 H CB -0.510 29.297 29.762 0.076 0.000 1.386 189 H HN 0.466 nan 8.280 nan 0.000 0.516 190 N N 0.658 119.416 118.700 0.096 0.000 2.188 190 N HA -0.112 4.629 4.740 0.001 0.000 0.184 190 N C 2.098 177.584 175.510 -0.040 0.000 1.018 190 N CA 0.456 53.523 53.050 0.028 0.000 0.858 190 N CB -0.150 38.362 38.487 0.041 0.000 0.989 190 N HN 0.182 nan 8.380 nan 0.000 0.426 191 L N 2.298 123.497 121.223 -0.041 0.000 2.083 191 L HA -0.127 4.214 4.340 0.001 0.000 0.209 191 L C 2.247 178.913 176.870 -0.341 0.000 1.083 191 L CA 1.728 56.510 54.840 -0.097 0.000 0.752 191 L CB -0.525 41.555 42.059 0.034 0.000 0.899 191 L HN 0.011 nan 8.230 nan 0.000 0.433 192 K N -0.765 119.323 120.400 -0.520 0.000 2.103 192 K HA -0.198 4.122 4.320 0.001 0.000 0.207 192 K C 1.862 178.201 176.600 -0.434 0.000 1.048 192 K CA 1.614 57.374 56.287 -0.878 0.000 0.930 192 K CB -0.071 32.078 32.500 -0.585 0.000 0.716 192 K HN 0.430 nan 8.250 nan 0.000 0.444 193 N N 0.331 118.889 118.700 -0.237 0.000 2.142 193 N HA -0.121 4.619 4.740 0.001 0.000 0.186 193 N C 1.832 177.260 175.510 -0.137 0.000 1.023 193 N CA 1.103 54.062 53.050 -0.151 0.000 0.852 193 N CB -0.267 38.166 38.487 -0.090 0.000 0.998 193 N HN 0.001 nan 8.380 nan 0.000 0.424 194 V N 1.966 121.802 119.914 -0.130 0.000 2.295 194 V HA -0.176 3.945 4.120 0.001 0.000 0.246 194 V C 2.296 178.337 176.094 -0.089 0.000 1.049 194 V CA 1.243 63.487 62.300 -0.093 0.000 1.024 194 V CB -0.382 31.401 31.823 -0.066 0.000 0.648 194 V HN 0.223 nan 8.190 nan 0.000 0.447 195 I N -0.273 120.217 120.570 -0.134 0.000 2.202 195 I HA -0.246 3.924 4.170 0.001 0.000 0.242 195 I C 2.593 178.690 176.117 -0.033 0.000 1.091 195 I CA 1.783 63.051 61.300 -0.054 0.000 1.368 195 I CB -0.440 37.433 38.000 -0.211 0.000 1.058 195 I HN 0.283 nan 8.210 nan 0.000 0.410 196 K N 1.272 121.592 120.400 -0.133 0.000 2.032 196 K HA -0.284 4.037 4.320 0.001 0.000 0.209 196 K C 2.110 178.666 176.600 -0.072 0.000 1.048 196 K CA 1.996 58.224 56.287 -0.098 0.000 0.927 196 K CB -0.136 32.288 32.500 -0.126 0.000 0.712 196 K HN 0.264 nan 8.250 nan 0.000 0.441 197 E N 0.431 120.578 120.200 -0.087 0.000 2.110 197 E HA -0.240 4.111 4.350 0.001 0.000 0.193 197 E C 1.953 178.480 176.600 -0.122 0.000 0.988 197 E CA 1.394 57.741 56.400 -0.090 0.000 0.804 197 E CB 0.101 29.750 29.700 -0.086 0.000 0.745 197 E HN 0.251 nan 8.360 nan 0.000 0.458 198 K N -1.078 119.225 120.400 -0.161 0.000 2.128 198 K HA -0.063 4.258 4.320 0.001 0.000 0.202 198 K C 1.082 177.405 176.600 -0.462 0.000 1.050 198 K CA 0.869 56.948 56.287 -0.347 0.000 0.966 198 K CB 0.133 32.347 32.500 -0.477 0.000 0.759 198 K HN 0.160 nan 8.250 nan 0.000 0.454 199 Y N -0.180 120.075 120.300 -0.076 0.000 2.444 199 Y HA 0.311 4.861 4.550 0.001 0.000 0.249 199 Y C 0.575 176.438 175.900 -0.062 0.000 1.134 199 Y CA 0.078 58.138 58.100 -0.066 0.000 1.261 199 Y CB 1.506 39.923 38.460 -0.071 0.000 1.143 199 Y HN 0.259 nan 8.280 nan 0.000 0.523 200 G N 0.681 109.508 108.800 0.044 0.000 2.699 200 G HA2 -0.224 3.736 3.960 0.001 0.000 0.686 200 G HA3 -0.224 3.736 3.960 0.001 0.000 0.686 200 G C 0.272 175.171 174.900 -0.002 0.000 1.301 200 G CA -0.419 44.687 45.100 0.010 0.000 0.816 200 G HN 0.198 nan 8.290 nan 0.000 0.595 201 K N 0.234 120.624 120.400 -0.017 0.000 2.152 201 K HA -0.120 4.201 4.320 0.001 0.000 0.206 201 K C 2.231 178.825 176.600 -0.010 0.000 1.048 201 K CA 1.827 58.100 56.287 -0.024 0.000 0.933 201 K CB -0.163 32.326 32.500 -0.018 0.000 0.721 201 K HN 0.736 nan 8.250 nan 0.000 0.447 202 D N 0.702 121.104 120.400 0.002 0.000 2.354 202 D HA -0.161 4.480 4.640 0.001 0.000 0.216 202 D C 1.202 177.505 176.300 0.004 0.000 0.970 202 D CA 1.041 55.046 54.000 0.008 0.000 0.905 202 D CB 0.040 40.846 40.800 0.010 0.000 0.903 202 D HN 0.187 nan 8.370 nan 0.000 0.508 203 A N 0.711 123.528 122.820 -0.005 0.000 2.345 203 A HA 0.122 4.442 4.320 0.001 0.000 0.225 203 A C 1.738 179.301 177.584 -0.036 0.000 1.243 203 A CA 0.500 52.517 52.037 -0.033 0.000 0.875 203 A CB -0.216 18.758 19.000 -0.044 0.000 0.929 203 A HN 0.325 nan 8.150 nan 0.000 0.502 204 T N -2.577 111.963 114.554 -0.024 0.000 3.176 204 T HA 0.185 4.535 4.350 0.001 0.000 0.263 204 T C 0.236 175.057 174.700 0.203 0.000 1.021 204 T CA -0.618 61.473 62.100 -0.014 0.000 0.905 204 T CB -0.336 68.421 68.868 -0.185 0.000 1.057 204 T HN 0.189 nan 8.240 nan 0.000 0.558 205 N N 1.927 120.718 118.700 0.152 0.000 2.408 205 N HA 0.448 5.189 4.740 0.001 0.000 0.260 205 N C 0.036 175.663 175.510 0.196 0.000 1.242 205 N CA -0.265 52.877 53.050 0.154 0.000 0.959 205 N CB 1.675 40.215 38.487 0.088 0.000 1.201 205 N HN 0.369 nan 8.380 nan 0.000 0.511 206 V N -2.789 117.210 119.914 0.142 0.000 2.881 206 V HA 0.874 4.995 4.120 0.001 0.000 0.316 206 V C 0.702 176.844 176.094 0.080 0.000 1.070 206 V CA -0.785 61.577 62.300 0.103 0.000 0.976 206 V CB 1.121 32.982 31.823 0.063 0.000 1.038 206 V HN 0.627 nan 8.190 nan 0.000 0.446 207 G N 0.690 109.537 108.800 0.079 0.000 2.532 207 G HA2 0.354 4.315 3.960 0.001 0.000 0.291 207 G HA3 0.354 4.315 3.960 0.001 0.000 0.291 207 G C 0.126 175.065 174.900 0.065 0.000 1.349 207 G CA -0.016 45.136 45.100 0.087 0.000 1.038 207 G HN 0.759 nan 8.290 nan 0.000 0.518 208 D N -0.304 120.129 120.400 0.055 0.000 2.190 208 D HA -0.087 4.554 4.640 0.001 0.000 0.200 208 D C 1.693 177.976 176.300 -0.030 0.000 0.992 208 D CA 1.171 55.161 54.000 -0.017 0.000 0.854 208 D CB 0.226 40.955 40.800 -0.119 0.000 0.936 208 D HN 0.605 nan 8.370 nan 0.000 0.462 209 E N -0.985 119.227 120.200 0.019 0.000 2.451 209 E HA 0.308 4.659 4.350 0.001 0.000 0.194 209 E C 1.012 177.653 176.600 0.068 0.000 1.027 209 E CA 0.136 56.575 56.400 0.064 0.000 0.914 209 E CB 0.766 30.553 29.700 0.145 0.000 1.054 209 E HN 0.233 nan 8.360 nan 0.000 0.461 210 G N 1.231 110.048 108.800 0.030 0.000 2.176 210 G HA2 -0.265 3.696 3.960 0.001 0.000 0.253 210 G HA3 -0.265 3.696 3.960 0.001 0.000 0.253 210 G C 0.573 175.431 174.900 -0.069 0.000 0.979 210 G CA -0.140 44.946 45.100 -0.024 0.000 0.641 210 G HN 0.472 nan 8.290 nan 0.000 0.530 211 G N -0.428 108.366 108.800 -0.009 0.000 2.507 211 G HA2 0.581 4.541 3.960 0.001 0.000 0.271 211 G HA3 0.581 4.541 3.960 0.001 0.000 0.271 211 G C 0.090 174.932 174.900 -0.095 0.000 1.189 211 G CA -0.729 44.350 45.100 -0.034 0.000 0.859 211 G HN 0.317 nan 8.290 nan 0.000 0.542 212 F N 0.144 120.182 119.950 0.146 0.000 2.506 212 F HA 0.356 4.884 4.527 0.001 0.000 0.351 212 F C 1.074 176.879 175.800 0.007 0.000 1.136 212 F CA 0.187 58.208 58.000 0.035 0.000 1.298 212 F CB 1.141 40.107 39.000 -0.057 0.000 1.145 212 F HN 0.452 nan 8.300 nan 0.000 0.593 213 A N 4.201 127.131 122.820 0.182 0.000 3.047 213 A HA 0.391 4.712 4.320 0.001 0.000 0.337 213 A C -2.485 175.097 177.584 -0.004 0.000 1.143 213 A CA -1.524 50.555 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 0.383 nan 8.150 nan 0.000 0.488 214 P HA 0.069 nan 4.420 nan 0.000 0.272 214 P C -0.556 176.601 177.300 -0.238 0.000 1.223 214 P CA -0.249 62.722 63.100 -0.215 0.000 0.784 214 P CB 0.744 32.226 31.700 -0.364 0.000 0.923 215 N N 3.338 121.881 118.700 -0.261 0.000 3.124 215 N HA 0.132 4.873 4.740 0.001 0.000 0.284 215 N C 0.117 175.477 175.510 -0.250 0.000 1.209 215 N CA -0.278 52.658 53.050 -0.191 0.000 1.149 215 N CB -0.662 37.759 38.487 -0.109 0.000 1.434 215 N HN 0.424 nan 8.380 nan 0.000 0.529 216 I N -3.320 117.092 120.570 -0.264 0.000 3.067 216 I HA 0.476 4.647 4.170 0.001 0.000 0.312 216 I C 0.158 176.198 176.117 -0.129 0.000 1.073 216 I CA -1.174 59.991 61.300 -0.224 0.000 1.016 216 I CB 1.794 39.605 38.000 -0.314 0.000 1.227 216 I HN 0.024 nan 8.210 nan 0.000 0.456 217 L N 1.200 122.377 121.223 -0.076 0.000 2.624 217 L HA 0.427 4.768 4.340 0.001 0.000 0.222 217 L C 0.634 177.496 176.870 -0.014 0.000 1.046 217 L CA 0.801 55.615 54.840 -0.042 0.000 0.872 217 L CB 0.095 42.140 42.059 -0.024 0.000 1.190 217 L HN 0.621 nan 8.230 nan 0.000 0.487 218 E N 1.035 121.232 120.200 -0.004 0.000 2.265 218 E HA 0.002 4.353 4.350 0.001 0.000 0.272 218 E C 0.116 176.731 176.600 0.025 0.000 1.067 218 E CA 0.156 56.578 56.400 0.037 0.000 0.900 218 E CB 0.489 30.219 29.700 0.051 0.000 1.017 218 E HN 0.394 nan 8.360 nan 0.000 0.431 219 N N 2.819 121.591 118.700 0.120 0.000 2.309 219 N HA -0.166 4.575 4.740 0.001 0.000 0.182 219 N C 1.573 177.055 175.510 -0.047 0.000 1.018 219 N CA 0.715 53.867 53.050 0.170 0.000 0.876 219 N CB 0.116 38.814 38.487 0.352 0.000 0.972 219 N HN 0.343 nan 8.380 nan 0.000 0.434 220 K N 1.191 121.591 120.400 -0.001 0.000 2.097 220 K HA -0.187 4.133 4.320 0.001 0.000 0.205 220 K C 1.794 178.297 176.600 -0.160 0.000 1.050 220 K CA 1.167 57.382 56.287 -0.119 0.000 0.938 220 K CB 0.088 32.737 32.500 0.248 0.000 0.718 220 K HN 0.031 nan 8.250 nan 0.000 0.442 221 E N 0.132 120.285 120.200 -0.079 0.000 2.110 221 E HA -0.112 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 -0.082 0.000 0.804 221 E CB -0.559 29.128 29.700 -0.022 0.000 0.745 221 E HN 0.420 nan 8.360 nan 0.000 0.458 222 G N 0.807 109.381 108.800 -0.376 0.000 2.446 222 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 222 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 222 G C 1.599 176.241 174.900 -0.429 0.000 1.168 222 G CA 1.036 45.730 45.100 -0.677 0.000 0.771 222 G HN 0.319 nan 8.290 nan 0.000 0.551 223 L N -0.030 120.966 121.223 -0.377 0.000 2.046 223 L HA -0.047 4.294 4.340 0.001 0.000 0.208 223 L C 2.782 179.349 176.870 -0.504 0.000 1.077 223 L CA 1.376 55.911 54.840 -0.508 0.000 0.747 223 L CB -0.330 41.081 42.059 -1.080 0.000 0.896 223 L HN 0.213 nan 8.230 nan 0.000 0.432 224 E N 0.670 120.629 120.200 -0.400 0.000 2.110 224 E HA -0.192 4.159 4.350 0.001 0.000 0.193 224 E C 2.169 178.758 176.600 -0.018 0.000 0.988 224 E CA 1.277 57.643 56.400 -0.056 0.000 0.804 224 E CB -0.211 29.522 29.700 0.056 0.000 0.745 224 E HN 0.366 nan 8.360 nan 0.000 0.458 225 L N -0.461 120.722 121.223 -0.067 0.000 2.056 225 L HA -0.166 4.175 4.340 0.001 0.000 0.207 225 L C 2.205 179.066 176.870 -0.015 0.000 1.078 225 L CA 0.507 55.328 54.840 -0.033 0.000 0.749 225 L CB -0.368 41.657 42.059 -0.056 0.000 0.901 225 L HN 0.201 nan 8.230 nan 0.000 0.433 226 L N 0.001 121.208 121.223 -0.028 0.000 2.046 226 L HA -0.226 4.114 4.340 0.001 0.000 0.208 226 L C 2.577 179.477 176.870 0.049 0.000 1.077 226 L CA 1.701 56.556 54.840 0.025 0.000 0.747 226 L CB -0.701 41.380 42.059 0.036 0.000 0.896 226 L HN 0.173 nan 8.230 nan 0.000 0.432 227 K N -1.176 119.258 120.400 0.057 0.000 2.057 227 K HA -0.172 4.149 4.320 0.001 0.000 0.207 227 K C 1.938 178.587 176.600 0.082 0.000 1.049 227 K CA 1.840 58.191 56.287 0.107 0.000 0.931 227 K CB -0.068 32.552 32.500 0.200 0.000 0.714 227 K HN 0.302 nan 8.250 nan 0.000 0.440 228 T N 0.677 115.267 114.554 0.061 0.000 2.708 228 T HA -0.109 4.242 4.350 0.001 0.000 0.266 228 T C 1.861 176.579 174.700 0.030 0.000 1.037 228 T CA 1.303 63.426 62.100 0.039 0.000 1.146 228 T CB -0.279 68.602 68.868 0.022 0.000 0.865 228 T HN 0.399 nan 8.240 nan 0.000 0.435 229 A N 1.156 123.994 122.820 0.031 0.000 1.902 229 A HA -0.026 4.295 4.320 0.001 0.000 0.217 229 A C 2.290 179.909 177.584 0.058 0.000 1.181 229 A CA 1.214 53.271 52.037 0.033 0.000 0.623 229 A CB -0.808 18.214 19.000 0.037 0.000 0.818 229 A HN 0.522 nan 8.150 nan 0.000 0.443 230 I N -0.357 120.259 120.570 0.077 0.000 2.179 230 I HA -0.224 3.946 4.170 0.001 0.000 0.242 230 I C 2.726 178.892 176.117 0.081 0.000 1.088 230 I CA 1.222 62.587 61.300 0.107 0.000 1.357 230 I CB -0.703 37.364 38.000 0.111 0.000 1.051 230 I HN 0.403 nan 8.210 nan 0.000 0.409 231 G N 0.697 109.530 108.800 0.054 0.000 2.421 231 G HA2 -0.295 3.665 3.960 0.001 0.000 0.216 231 G HA3 -0.295 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 0.867 45.981 45.100 0.024 0.000 0.775 231 G HN 0.306 nan 8.290 nan 0.000 0.543 232 K N 0.642 121.041 120.400 -0.002 0.000 2.103 232 K HA 0.001 4.321 4.320 0.001 0.000 0.207 232 K C 2.532 179.108 176.600 -0.041 0.000 1.048 232 K CA 1.319 57.593 56.287 -0.020 0.000 0.930 232 K CB -0.292 32.201 32.500 -0.012 0.000 0.716 232 K HN 0.230 nan 8.250 nan 0.000 0.444 233 A N 0.108 122.915 122.820 -0.022 0.000 2.206 233 A HA 0.147 4.468 4.320 0.001 0.000 0.211 233 A C 1.259 178.660 177.584 -0.306 0.000 1.158 233 A CA 0.913 52.917 52.037 -0.055 0.000 0.761 233 A CB -0.469 18.604 19.000 0.121 0.000 0.801 233 A HN 0.577 nan 8.150 nan 0.000 0.473 234 G N -2.251 106.407 108.800 -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 0.099 174.743 174.900 -0.427 0.000 1.022 234 G CA 0.573 45.475 45.100 -0.330 0.000 0.741 234 G HN 0.649 nan 8.290 nan 0.000 0.508 235 Y N -0.480 119.827 120.300 0.012 0.000 2.716 235 Y HA 0.246 4.796 4.550 0.001 0.000 0.260 235 Y C 2.267 178.181 175.900 0.023 0.000 1.141 235 Y CA 0.279 58.388 58.100 0.015 0.000 1.168 235 Y CB 0.638 39.104 38.460 0.010 0.000 1.189 235 Y HN 0.219 nan 8.280 nan 0.000 0.549 236 T N 0.059 114.691 114.554 0.129 0.000 2.849 236 T HA -0.197 4.153 4.350 0.001 0.000 0.270 236 T C 1.578 176.338 174.700 0.100 0.000 1.066 236 T CA 1.973 64.133 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 0.973 121.437 120.400 0.107 0.000 2.323 237 D HA -0.043 4.598 4.640 0.001 0.000 0.209 237 D C 1.470 177.832 176.300 0.103 0.000 0.973 237 D CA 0.672 54.728 54.000 0.094 0.000 0.874 237 D CB -0.092 40.759 40.800 0.084 0.000 0.930 237 D HN 0.322 nan 8.370 nan 0.000 0.521 238 K N 0.001 120.479 120.400 0.130 0.000 2.374 238 K HA 0.240 4.561 4.320 0.001 0.000 0.202 238 K C -0.208 176.422 176.600 0.051 0.000 1.040 238 K CA -0.072 56.269 56.287 0.089 0.000 1.085 238 K CB 2.287 34.833 32.500 0.077 0.000 0.873 238 K HN -0.049 nan 8.250 nan 0.000 0.539 239 V N 2.420 122.376 119.914 0.070 0.000 2.540 239 V HA 0.331 4.451 4.120 0.001 0.000 0.302 239 V C -0.185 175.938 176.094 0.048 0.000 1.035 239 V CA -1.017 61.309 62.300 0.044 0.000 0.873 239 V CB 1.731 33.591 31.823 0.062 0.000 0.992 239 V HN -0.021 nan 8.190 nan 0.000 0.428 240 V N 2.769 122.692 119.914 0.016 0.000 3.046 240 V HA 0.717 4.838 4.120 0.001 0.000 0.316 240 V C -0.483 175.619 176.094 0.014 0.000 1.104 240 V CA -0.928 61.388 62.300 0.027 0.000 1.006 240 V CB 2.181 34.017 31.823 0.022 0.000 1.058 240 V HN 0.653 nan 8.190 nan 0.000 0.440 241 I N 1.283 121.876 120.570 0.037 0.000 2.525 241 I HA 0.794 4.965 4.170 0.001 0.000 0.301 241 I C 0.643 176.763 176.117 0.005 0.000 0.992 241 I CA -0.318 60.999 61.300 0.028 0.000 1.162 241 I CB 1.880 39.909 38.000 0.048 0.000 1.332 241 I HN 0.968 nan 8.210 nan 0.000 0.458 242 G N 5.353 114.141 108.800 -0.020 0.000 2.533 242 G HA2 0.831 4.792 3.960 0.001 0.000 0.304 242 G HA3 0.831 4.792 3.960 0.001 0.000 0.304 242 G C -1.127 173.716 174.900 -0.094 0.000 1.263 242 G CA -0.653 44.420 45.100 -0.044 0.000 0.964 242 G HN 0.440 nan 8.290 nan 0.000 0.479 243 M N 0.636 120.151 119.600 -0.142 0.000 2.550 243 M HA 0.401 4.882 4.480 0.001 0.000 0.292 243 M C -1.838 174.329 176.300 -0.221 0.000 1.221 243 M CA -0.820 54.323 55.300 -0.261 0.000 0.873 243 M CB 3.098 35.489 32.600 -0.348 0.000 1.727 243 M HN 0.477 nan 8.290 nan 0.000 0.459 244 D N 1.045 121.300 120.400 -0.242 0.000 2.421 244 D HA 0.384 5.025 4.640 0.001 0.000 0.254 244 D C 0.013 176.195 176.300 -0.196 0.000 1.238 244 D CA -0.400 53.497 54.000 -0.172 0.000 0.919 244 D CB 1.654 42.407 40.800 -0.079 0.000 1.152 244 D HN 0.328 nan 8.370 nan 0.000 0.552 245 V N 3.194 122.978 119.914 -0.216 0.000 2.453 245 V HA 0.037 4.158 4.120 0.001 0.000 0.247 245 V C 1.610 177.654 176.094 -0.084 0.000 1.048 245 V CA 1.027 63.257 62.300 -0.117 0.000 1.049 245 V CB -1.091 30.628 31.823 -0.175 0.000 0.672 245 V HN 0.924 nan 8.190 nan 0.000 0.457 246 A N -0.015 122.695 122.820 -0.183 0.000 2.739 246 A HA -0.207 4.113 4.320 0.001 0.000 0.296 246 A C 1.605 178.917 177.584 -0.453 0.000 1.488 246 A CA 0.995 52.905 52.037 -0.211 0.000 0.746 246 A CB -1.685 17.229 19.000 -0.144 0.000 1.047 246 A HN 1.134 nan 8.150 nan 0.000 0.477 247 A N -0.278 122.187 122.820 -0.592 0.000 2.032 247 A HA 0.019 4.339 4.320 0.001 0.000 0.221 247 A C 2.322 179.450 177.584 -0.761 0.000 1.165 247 A CA 2.294 53.680 52.037 -1.084 0.000 0.645 247 A CB -0.677 17.931 19.000 -0.653 0.000 0.807 247 A HN 1.476 nan 8.150 nan 0.000 0.453 248 S N -0.089 115.380 115.700 -0.385 0.000 2.442 248 S HA -0.117 4.353 4.470 0.001 0.000 0.236 248 S C 1.657 176.093 174.600 -0.273 0.000 1.007 248 S CA 1.166 59.223 58.200 -0.238 0.000 0.965 248 S CB -0.204 62.900 63.200 -0.161 0.000 0.773 248 S HN 0.623 nan 8.310 nan 0.000 0.504 249 E N 0.922 120.865 120.200 -0.428 0.000 2.208 249 E HA -0.045 4.306 4.350 0.001 0.000 0.193 249 E C 0.846 177.091 176.600 -0.592 0.000 0.988 249 E CA 0.689 56.837 56.400 -0.420 0.000 0.828 249 E CB -0.094 29.379 29.700 -0.378 0.000 0.763 249 E HN 0.854 nan 8.360 nan 0.000 0.478 250 F N -1.732 117.927 119.950 -0.486 0.000 2.805 250 F HA 0.358 4.885 4.527 0.001 0.000 0.317 250 F C 0.029 175.732 175.800 -0.162 0.000 1.146 250 F CA -1.294 56.425 58.000 -0.469 0.000 1.265 250 F CB -0.382 38.307 39.000 -0.518 0.000 0.992 250 F HN -0.290 nan 8.300 nan 0.000 0.511 251 F N 3.937 123.717 119.950 -0.284 0.000 2.467 251 F HA 0.566 5.094 4.527 0.001 0.000 0.362 251 F C -0.027 175.553 175.800 -0.366 0.000 1.090 251 F CA -0.757 56.988 58.000 -0.425 0.000 1.202 251 F CB 0.591 39.380 39.000 -0.350 0.000 1.113 251 F HN -0.006 nan 8.300 nan 0.000 0.541 252 R N 4.659 124.500 120.500 -1.098 0.000 2.472 252 R HA 0.188 4.529 4.340 0.001 0.000 0.294 252 R C -0.368 175.362 176.300 -0.950 0.000 1.243 252 R CA -0.428 55.130 56.100 -0.903 0.000 1.023 252 R CB 0.851 30.535 30.300 -1.026 0.000 1.157 252 R HN 0.828 nan 8.270 nan 0.000 0.530 253 S N 1.180 116.349 115.700 -0.884 0.000 3.378 253 S HA -0.247 4.223 4.470 0.001 0.000 0.365 253 S C 1.210 175.495 174.600 -0.524 0.000 0.951 253 S CA 1.308 59.184 58.200 -0.541 0.000 1.274 253 S CB -1.088 61.981 63.200 -0.218 0.000 0.915 253 S HN 1.091 nan 8.310 nan 0.000 0.513 254 G N -0.206 108.068 108.800 -0.876 0.000 2.308 254 G HA2 -0.268 3.692 3.960 0.001 0.000 0.221 254 G HA3 -0.268 3.692 3.960 0.001 0.000 0.221 254 G C 0.056 174.782 174.900 -0.290 0.000 1.032 254 G CA 0.463 45.409 45.100 -0.257 0.000 0.623 254 G HN 0.678 nan 8.290 nan 0.000 0.506 255 K N -0.791 119.301 120.400 -0.514 0.000 2.393 255 K HA 0.730 5.050 4.320 0.001 0.000 0.241 255 K C -1.051 175.143 176.600 -0.676 0.000 1.055 255 K CA -0.829 55.261 56.287 -0.328 0.000 0.951 255 K CB 1.091 33.544 32.500 -0.079 0.000 1.285 255 K HN 0.132 nan 8.250 nan 0.000 0.500 256 Y N -0.124 120.151 120.300 -0.042 0.000 2.425 256 Y HA 0.171 4.722 4.550 0.001 0.000 0.344 256 Y C -0.761 175.137 175.900 -0.003 0.000 0.969 256 Y CA -0.913 57.232 58.100 0.075 0.000 1.052 256 Y CB 1.839 40.466 38.460 0.279 0.000 1.215 256 Y HN 0.452 nan 8.280 nan 0.000 0.451 257 D N 3.427 123.908 120.400 0.136 0.000 2.473 257 D HA 0.251 4.892 4.640 0.001 0.000 0.226 257 D C 0.014 176.286 176.300 -0.047 0.000 1.089 257 D CA -0.076 53.983 54.000 0.098 0.000 0.883 257 D CB 0.830 41.695 40.800 0.108 0.000 1.029 257 D HN 0.642 nan 8.370 nan 0.000 0.517 258 L N 2.349 123.492 121.223 -0.133 0.000 2.675 258 L HA 0.112 4.452 4.340 0.001 0.000 0.239 258 L C 0.610 177.439 176.870 -0.069 0.000 1.151 258 L CA 0.419 55.094 54.840 -0.276 0.000 0.905 258 L CB 0.081 42.018 42.059 -0.205 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 0.049 0.000 2.865 259 D HA -0.002 4.638 4.640 0.001 0.000 0.347 259 D C 1.158 177.506 176.300 0.080 0.000 1.498 259 D CA -0.428 53.592 54.000 0.034 0.000 0.787 259 D CB 0.155 40.971 40.800 0.028 0.000 1.190 259 D HN 0.171 nan 8.370 nan 0.000 0.445 260 F N 0.278 120.238 119.950 0.017 0.000 2.494 260 F HA 0.172 4.699 4.527 0.001 0.000 0.298 260 F C 1.268 177.112 175.800 0.073 0.000 1.106 260 F CA 0.668 58.715 58.000 0.079 0.000 1.452 260 F CB -0.188 38.894 39.000 0.136 0.000 1.085 260 F HN -0.109 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 4.509 4.320 0.001 0.000 0.194 261 K C 0.224 176.720 176.600 -0.172 0.000 1.023 261 K CA 0.040 56.056 56.287 -0.451 0.000 1.094 261 K CB 0.180 32.348 32.500 -0.553 0.000 0.841 261 K HN 0.167 nan 8.250 nan 0.000 0.523 262 S N 1.463 117.107 115.700 -0.095 0.000 2.651 262 S HA 0.348 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 1.416 64.601 63.200 -0.024 0.000 1.043 262 S HN -0.096 nan 8.310 nan 0.000 0.530 263 P HA -0.018 nan 4.420 nan 0.000 0.258 263 P C -0.435 176.890 177.300 0.041 0.000 1.172 263 P CA 0.213 63.328 63.100 0.025 0.000 0.762 263 P CB 0.069 31.776 31.700 0.012 0.000 0.764 264 D N 2.707 123.146 120.400 0.066 0.000 2.563 264 D HA 0.021 4.661 4.640 0.001 0.000 0.229 264 D C -0.252 176.061 176.300 0.022 0.000 1.159 264 D CA 1.159 55.213 54.000 0.090 0.000 0.869 264 D CB 0.225 41.091 40.800 0.110 0.000 1.203 264 D HN 0.242 nan 8.370 nan 0.000 0.478 265 D N 2.401 122.786 120.400 -0.025 0.000 2.349 265 D HA 0.165 4.806 4.640 0.001 0.000 0.224 265 D C -2.396 173.644 176.300 -0.433 0.000 1.323 265 D CA -1.096 52.814 54.000 -0.150 0.000 0.917 265 D CB 1.150 41.900 40.800 -0.083 0.000 1.524 265 D HN 0.064 nan 8.370 nan 0.000 0.505 266 P HA -0.173 nan 4.420 nan 0.000 0.218 266 P C 1.369 178.192 177.300 -0.795 0.000 1.146 266 P CA 1.448 63.688 63.100 -1.433 0.000 0.820 266 P CB 0.184 31.468 31.700 -0.693 0.000 0.778 267 S N 0.055 115.526 115.700 -0.383 0.000 2.469 267 S HA -0.188 4.282 4.470 0.001 0.000 0.238 267 S C 1.774 176.302 174.600 -0.120 0.000 0.998 267 S CA 0.795 58.882 58.200 -0.190 0.000 0.957 267 S CB -0.930 62.199 63.200 -0.117 0.000 0.764 267 S HN 0.346 nan 8.310 nan 0.000 0.514 268 R N -0.999 119.424 120.500 -0.128 0.000 2.312 268 R HA 0.183 4.524 4.340 0.001 0.000 0.205 268 R C -0.324 176.067 176.300 0.153 0.000 0.904 268 R CA -0.470 55.639 56.100 0.015 0.000 1.052 268 R CB -0.318 30.005 30.300 0.039 0.000 1.014 268 R HN 0.312 nan 8.270 nan 0.000 0.503 269 Y N 2.684 122.994 120.300 0.017 0.000 2.652 269 Y HA 0.131 4.682 4.550 0.001 0.000 0.344 269 Y C 1.131 177.056 175.900 0.041 0.000 1.254 269 Y CA -1.510 56.608 58.100 0.030 0.000 1.480 269 Y CB 0.191 38.653 38.460 0.003 0.000 1.345 269 Y HN 0.098 nan 8.280 nan 0.000 0.617 270 I N -0.981 119.730 120.570 0.235 0.000 2.957 270 I HA 0.747 4.918 4.170 0.001 0.000 0.310 270 I C -0.181 176.063 176.117 0.211 0.000 1.063 270 I CA -1.177 60.222 61.300 0.166 0.000 1.033 270 I CB 2.287 40.346 38.000 0.099 0.000 1.230 270 I HN 0.477 nan 8.210 nan 0.000 0.447 271 S N 1.899 117.702 115.700 0.171 0.000 2.652 271 S HA 0.502 4.972 4.470 0.001 0.000 0.270 271 S C -1.703 173.056 174.600 0.264 0.000 1.243 271 S CA -1.145 57.177 58.200 0.204 0.000 0.999 271 S CB 1.049 64.324 63.200 0.126 0.000 0.973 271 S HN 0.671 nan 8.310 nan 0.000 0.544 272 P HA -0.100 nan 4.420 nan 0.000 0.218 272 P C 0.519 177.922 177.300 0.173 0.000 1.148 272 P CA 1.213 64.505 63.100 0.320 0.000 0.822 272 P CB -0.066 31.756 31.700 0.204 0.000 0.784 273 D N -0.125 120.334 120.400 0.097 0.000 2.117 273 D HA -0.125 4.516 4.640 0.001 0.000 0.198 273 D C 2.284 178.605 176.300 0.035 0.000 0.982 273 D CA 1.036 55.074 54.000 0.064 0.000 0.828 273 D CB -0.474 40.355 40.800 0.050 0.000 0.967 273 D HN 0.282 nan 8.370 nan 0.000 0.464 274 Q N -0.294 119.521 119.800 0.024 0.000 2.124 274 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 274 Q C 2.086 178.000 176.000 -0.144 0.000 0.977 274 Q CA 0.555 56.338 55.803 -0.034 0.000 0.850 274 Q CB -0.021 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 0.467 121.587 121.223 -0.171 0.000 2.056 275 L HA -0.053 4.287 4.340 0.001 0.000 0.207 275 L C 2.115 178.542 176.870 -0.739 0.000 1.078 275 L CA 1.926 56.458 54.840 -0.513 0.000 0.749 275 L CB -0.855 40.897 42.059 -0.512 0.000 0.901 275 L HN 0.103 nan 8.230 nan 0.000 0.433 276 A N -0.729 121.969 122.820 -0.203 0.000 1.883 276 A HA -0.224 4.096 4.320 0.001 0.000 0.217 276 A C 2.003 179.605 177.584 0.030 0.000 1.186 276 A CA 1.949 54.022 52.037 0.061 0.000 0.624 276 A CB -0.831 18.381 19.000 0.353 0.000 0.822 276 A HN 0.528 nan 8.150 nan 0.000 0.444 277 D N -0.523 119.853 120.400 -0.040 0.000 2.178 277 D HA -0.111 4.530 4.640 0.001 0.000 0.202 277 D C 1.829 178.030 176.300 -0.165 0.000 0.974 277 D CA 1.170 55.145 54.000 -0.041 0.000 0.841 277 D CB -0.325 40.453 40.800 -0.036 0.000 0.953 277 D HN 0.368 nan 8.370 nan 0.000 0.478 278 L N 0.306 121.311 121.223 -0.363 0.000 2.017 278 L HA -0.202 4.139 4.340 0.001 0.000 0.208 278 L C 2.013 178.424 176.870 -0.764 0.000 1.073 278 L CA 1.600 56.078 54.840 -0.603 0.000 0.745 278 L CB -0.816 40.805 42.059 -0.730 0.000 0.894 278 L HN -0.044 nan 8.230 nan 0.000 0.432 279 Y N 0.367 120.398 120.300 -0.448 0.000 2.181 279 Y HA -0.211 4.340 4.550 0.001 0.000 0.288 279 Y C 2.540 178.457 175.900 0.029 0.000 1.146 279 Y CA 1.415 59.380 58.100 -0.224 0.000 1.164 279 Y CB -0.919 37.457 38.460 -0.139 0.000 0.982 279 Y HN 0.221 nan 8.280 nan 0.000 0.515 280 K N 0.042 120.576 120.400 0.224 0.000 2.097 280 K HA -0.161 4.159 4.320 0.001 0.000 0.206 280 K C 2.335 179.012 176.600 0.127 0.000 1.049 280 K CA 1.640 58.041 56.287 0.189 0.000 0.933 280 K CB -0.310 32.279 32.500 0.148 0.000 0.717 280 K HN 0.393 nan 8.250 nan 0.000 0.442 281 S N 0.561 116.287 115.700 0.042 0.000 2.383 281 S HA -0.108 4.363 4.470 0.001 0.000 0.227 281 S C 1.952 176.719 174.600 0.278 0.000 1.026 281 S CA 0.761 59.011 58.200 0.083 0.000 0.981 281 S CB -0.726 62.476 63.200 0.004 0.000 0.818 281 S HN 0.268 nan 8.310 nan 0.000 0.472 282 F N 1.443 121.523 119.950 0.216 0.000 2.102 282 F HA 0.032 4.560 4.527 0.001 0.000 0.298 282 F C 2.383 178.353 175.800 0.283 0.000 1.105 282 F CA 0.825 59.019 58.000 0.324 0.000 1.239 282 F CB -0.317 38.848 39.000 0.275 0.000 0.991 282 F HN 0.198 nan 8.300 nan 0.000 0.474 283 I N 0.305 121.119 120.570 0.408 0.000 2.361 283 I HA -0.290 3.880 4.170 0.001 0.000 0.251 283 I C 2.426 178.649 176.117 0.176 0.000 1.133 283 I CA 1.273 62.727 61.300 0.258 0.000 1.413 283 I CB -0.372 37.747 38.000 0.198 0.000 1.073 283 I HN 0.105 nan 8.210 nan 0.000 0.424 284 K N 0.791 121.284 120.400 0.154 0.000 2.076 284 K HA -0.149 4.171 4.320 0.001 0.000 0.204 284 K C 1.290 177.900 176.600 0.016 0.000 1.051 284 K CA 1.470 57.803 56.287 0.076 0.000 0.949 284 K CB 0.126 32.662 32.500 0.060 0.000 0.726 284 K HN 0.191 nan 8.250 nan 0.000 0.443 285 D N -0.826 119.560 120.400 -0.023 0.000 2.333 285 D HA 0.015 4.656 4.640 0.001 0.000 0.208 285 D C -0.273 175.663 176.300 -0.607 0.000 0.984 285 D CA 0.681 54.479 54.000 -0.337 0.000 0.873 285 D CB 0.260 40.768 40.800 -0.487 0.000 0.935 285 D HN 0.132 nan 8.370 nan 0.000 0.521 286 Y N -0.733 119.632 120.300 0.108 0.000 2.581 286 Y HA 0.301 4.852 4.550 0.001 0.000 0.345 286 Y C -1.934 174.013 175.900 0.078 0.000 1.036 286 Y CA -2.455 55.693 58.100 0.080 0.000 1.042 286 Y CB 1.408 39.905 38.460 0.063 0.000 1.289 286 Y HN -0.296 nan 8.280 nan 0.000 0.471 287 P HA 0.022 nan 4.420 nan 0.000 0.261 287 P C -0.481 176.901 177.300 0.137 0.000 1.650 287 P CA 0.377 63.566 63.100 0.148 0.000 0.846 287 P CB -0.411 31.363 31.700 0.123 0.000 1.758 288 V N 2.123 122.135 119.914 0.163 0.000 2.397 288 V HA -0.013 4.107 4.120 0.001 0.000 0.262 288 V C 1.854 178.013 176.094 0.108 0.000 1.047 288 V CA 0.243 62.618 62.300 0.125 0.000 1.003 288 V CB 1.031 32.947 31.823 0.156 0.000 1.037 288 V HN 0.160 nan 8.190 nan 0.000 0.480 289 V N 1.908 121.877 119.914 0.092 0.000 3.621 289 V HA 0.441 4.562 4.120 0.001 0.000 0.285 289 V C 0.567 176.724 176.094 0.105 0.000 1.346 289 V CA 0.385 62.752 62.300 0.110 0.000 1.104 289 V CB 0.524 32.446 31.823 0.166 0.000 0.913 289 V HN 0.654 nan 8.190 nan 0.000 0.432 290 S N 0.002 115.742 115.700 0.067 0.000 2.543 290 S HA 0.775 5.246 4.470 0.001 0.000 0.271 290 S C -1.295 173.293 174.600 -0.021 0.000 1.148 290 S CA -0.537 57.689 58.200 0.043 0.000 0.914 290 S CB 1.684 64.929 63.200 0.075 0.000 1.096 290 S HN 0.339 nan 8.310 nan 0.000 0.471 291 I N 3.226 123.765 120.570 -0.052 0.000 2.499 291 I HA 0.431 4.601 4.170 0.001 0.000 0.288 291 I C -0.311 175.697 176.117 -0.182 0.000 1.048 291 I CA -0.539 60.657 61.300 -0.172 0.000 1.062 291 I CB 2.062 39.888 38.000 -0.289 0.000 1.238 291 I HN 0.629 nan 8.210 nan 0.000 0.426 292 E N 5.399 125.482 120.200 -0.195 0.000 2.204 292 E HA 0.167 4.518 4.350 0.001 0.000 0.276 292 E C -0.810 175.661 176.600 -0.214 0.000 0.974 292 E CA -0.470 55.858 56.400 -0.119 0.000 0.815 292 E CB 0.995 30.662 29.700 -0.055 0.000 1.119 292 E HN 0.504 nan 8.360 nan 0.000 0.393 293 D N 4.058 124.413 120.400 -0.074 0.000 2.755 293 D HA -0.153 4.487 4.640 0.001 0.000 0.227 293 D C -1.788 174.155 176.300 -0.595 0.000 1.211 293 D CA 0.422 54.341 54.000 -0.134 0.000 0.663 293 D CB -0.395 40.397 40.800 -0.015 0.000 0.983 293 D HN 0.457 nan 8.370 nan 0.000 0.407 294 P HA -0.106 nan 4.420 nan 0.000 0.223 294 P C 0.299 176.622 177.300 -1.629 0.000 1.151 294 P CA 0.963 63.195 63.100 -1.447 0.000 0.787 294 P CB 0.282 30.858 31.700 -1.874 0.000 0.788 295 F N -0.882 118.512 119.950 -0.927 0.000 2.675 295 F HA 0.359 4.886 4.527 0.001 0.000 0.324 295 F C 0.574 176.322 175.800 -0.086 0.000 1.106 295 F CA -1.359 56.305 58.000 -0.560 0.000 0.970 295 F CB -0.008 38.622 39.000 -0.616 0.000 1.385 295 F HN -0.354 nan 8.300 nan 0.000 0.489 296 D N 0.691 121.274 120.400 0.305 0.000 2.419 296 D HA 0.010 4.651 4.640 0.001 0.000 0.236 296 D C 1.154 177.487 176.300 0.056 0.000 1.165 296 D CA 0.251 54.229 54.000 -0.036 0.000 0.882 296 D CB 0.810 41.141 40.800 -0.782 0.000 1.201 296 D HN 0.613 nan 8.370 nan 0.000 0.443 297 Q N 1.334 121.080 119.800 -0.090 0.000 2.368 297 Q HA -0.187 4.153 4.340 0.001 0.000 0.210 297 Q C -0.159 175.661 176.000 -0.299 0.000 0.982 297 Q CA 1.290 57.013 55.803 -0.133 0.000 0.884 297 Q CB 0.121 28.833 28.738 -0.043 0.000 0.933 297 Q HN 0.502 nan 8.270 nan 0.000 0.460 298 D N 0.382 120.636 120.400 -0.244 0.000 2.563 298 D HA 0.053 4.693 4.640 0.001 0.000 0.237 298 D C -0.582 175.662 176.300 -0.094 0.000 1.282 298 D CA -0.044 53.844 54.000 -0.187 0.000 0.816 298 D CB 0.368 41.259 40.800 0.152 0.000 1.066 298 D HN 0.136 nan 8.370 nan 0.000 0.501 299 D N -0.071 120.261 120.400 -0.114 0.000 3.057 299 D HA 0.018 4.659 4.640 0.001 0.000 0.246 299 D C 1.003 177.424 176.300 0.202 0.000 1.238 299 D CA -0.542 53.509 54.000 0.085 0.000 0.949 299 D CB -0.305 40.583 40.800 0.147 0.000 1.086 299 D HN 0.103 nan 8.370 nan 0.000 0.487 300 W N 0.976 122.351 121.300 0.125 0.000 2.308 300 W HA -0.127 4.533 4.660 0.001 0.000 0.301 300 W C 2.445 179.039 176.519 0.125 0.000 1.220 300 W CA 1.243 58.645 57.345 0.096 0.000 1.240 300 W CB -0.558 28.903 29.460 0.002 0.000 1.142 300 W HN 0.308 nan 8.180 nan 0.000 0.521 301 G N 0.070 109.037 108.800 0.278 0.000 2.421 301 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 301 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 301 G C 1.698 176.631 174.900 0.056 0.000 1.171 301 G CA 1.658 46.850 45.100 0.153 0.000 0.775 301 G HN 0.336 nan 8.290 nan 0.000 0.543 302 A N 0.052 122.815 122.820 -0.095 0.000 1.902 302 A HA -0.048 4.272 4.320 0.001 0.000 0.217 302 A C 2.174 179.528 177.584 -0.384 0.000 1.181 302 A CA 1.561 53.286 52.037 -0.521 0.000 0.623 302 A CB -0.686 17.588 19.000 -1.210 0.000 0.818 302 A HN 0.501 nan 8.150 nan 0.000 0.443 303 W N -0.301 120.880 121.300 -0.198 0.000 2.333 303 W HA -0.189 4.471 4.660 0.001 0.000 0.316 303 W C 2.708 179.299 176.519 0.121 0.000 1.215 303 W CA 1.833 59.220 57.345 0.070 0.000 1.278 303 W CB -0.606 28.870 29.460 0.026 0.000 1.154 303 W HN 0.500 nan 8.180 nan 0.000 0.486 304 Q N 0.933 120.942 119.800 0.350 0.000 2.077 304 Q HA -0.304 4.036 4.340 0.001 0.000 0.206 304 Q C 2.293 178.393 176.000 0.166 0.000 0.989 304 Q CA 2.216 58.163 55.803 0.241 0.000 0.853 304 Q CB -0.383 28.477 28.738 0.203 0.000 0.907 304 Q HN 0.260 nan 8.270 nan 0.000 0.418 305 K N -0.621 119.858 120.400 0.132 0.000 2.057 305 K HA -0.182 4.138 4.320 0.001 0.000 0.207 305 K C 1.938 178.619 176.600 0.134 0.000 1.049 305 K CA 1.387 57.732 56.287 0.097 0.000 0.931 305 K CB -0.281 32.251 32.500 0.054 0.000 0.714 305 K HN 0.232 nan 8.250 nan 0.000 0.440 306 F N 1.580 121.555 119.950 0.042 0.000 2.163 306 F HA -0.123 4.405 4.527 0.001 0.000 0.297 306 F C 2.093 177.938 175.800 0.076 0.000 1.094 306 F CA 1.638 59.696 58.000 0.098 0.000 1.290 306 F CB -0.558 38.587 39.000 0.241 0.000 1.017 306 F HN -0.037 nan 8.300 nan 0.000 0.483 307 T N 0.387 114.999 114.554 0.097 0.000 2.803 307 T HA -0.148 4.202 4.350 0.001 0.000 0.269 307 T C 2.063 176.709 174.700 -0.090 0.000 1.052 307 T CA 1.281 63.368 62.100 -0.022 0.000 1.136 307 T CB -0.643 68.291 68.868 0.110 0.000 0.864 307 T HN 0.345 nan 8.240 nan 0.000 0.467 308 A N 1.082 123.882 122.820 -0.034 0.000 2.119 308 A HA 0.083 4.403 4.320 0.001 0.000 0.216 308 A C 2.283 179.822 177.584 -0.074 0.000 1.152 308 A CA 1.409 53.426 52.037 -0.032 0.000 0.708 308 A CB -0.211 18.796 19.000 0.013 0.000 0.805 308 A HN 0.560 nan 8.150 nan 0.000 0.460 309 S N -2.491 113.125 115.700 -0.139 0.000 2.632 309 S HA 0.484 4.955 4.470 0.001 0.000 0.237 309 S C 1.641 176.100 174.600 -0.235 0.000 1.037 309 S CA 0.632 58.748 58.200 -0.139 0.000 1.009 309 S CB 0.066 63.226 63.200 -0.067 0.000 0.974 309 S HN 0.617 nan 8.310 nan 0.000 0.544 310 A N 1.876 124.414 122.820 -0.470 0.000 1.970 310 A HA 0.524 4.845 4.320 0.001 0.000 0.216 310 A C 1.999 179.426 177.584 -0.260 0.000 1.170 310 A CA 0.971 52.679 52.037 -0.548 0.000 0.645 310 A CB -1.308 16.957 19.000 -1.225 0.000 0.816 310 A HN 1.595 nan 8.150 nan 0.000 0.447 311 G N -0.849 107.828 108.800 -0.205 0.000 2.143 311 G HA2 -0.242 3.719 3.960 0.001 0.000 0.248 311 G HA3 -0.242 3.719 3.960 0.001 0.000 0.248 311 G C 0.242 175.092 174.900 -0.084 0.000 0.991 311 G CA 0.747 45.781 45.100 -0.111 0.000 0.689 311 G HN 1.521 nan 8.290 nan 0.000 0.522 312 I N -4.229 116.277 120.570 -0.107 0.000 3.343 312 I HA 0.767 4.938 4.170 0.001 0.000 0.315 312 I C -0.027 176.056 176.117 -0.057 0.000 1.153 312 I CA -1.578 59.691 61.300 -0.051 0.000 0.952 312 I CB 1.528 39.522 38.000 -0.010 0.000 1.287 312 I HN 0.072 nan 8.210 nan 0.000 0.472 313 Q N 1.692 121.481 119.800 -0.019 0.000 2.304 313 Q HA 0.443 4.784 4.340 0.001 0.000 0.260 313 Q C -1.656 174.334 176.000 -0.017 0.000 0.965 313 Q CA -0.384 55.402 55.803 -0.030 0.000 0.898 313 Q CB 1.282 30.029 28.738 0.016 0.000 1.196 313 Q HN 0.586 nan 8.270 nan 0.000 0.402 314 V N 5.502 125.393 119.914 -0.039 0.000 2.407 314 V HA 0.291 4.412 4.120 0.001 0.000 0.291 314 V C -0.522 175.574 176.094 0.004 0.000 1.018 314 V CA -0.792 61.520 62.300 0.019 0.000 0.842 314 V CB 1.649 33.529 31.823 0.096 0.000 0.996 314 V HN 0.652 nan 8.190 nan 0.000 0.426 315 V N 3.791 123.728 119.914 0.038 0.000 2.407 315 V HA 0.633 4.753 4.120 0.001 0.000 0.278 315 V C 0.935 177.134 176.094 0.175 0.000 1.037 315 V CA -0.352 61.975 62.300 0.045 0.000 0.900 315 V CB 1.471 33.314 31.823 0.033 0.000 0.983 315 V HN 0.900 nan 8.190 nan 0.000 0.459 316 G N 2.038 110.871 108.800 0.055 0.000 2.325 316 G HA2 0.451 4.411 3.960 0.001 0.000 0.298 316 G HA3 0.451 4.411 3.960 0.001 0.000 0.298 316 G C -0.130 174.785 174.900 0.024 0.000 1.134 316 G CA -0.044 45.040 45.100 -0.027 0.000 0.876 316 G HN 0.782 nan 8.290 nan 0.000 0.452 317 D N 0.601 121.027 120.400 0.043 0.000 3.137 317 D HA -0.006 4.634 4.640 0.001 0.000 0.236 317 D C 1.364 177.671 176.300 0.011 0.000 1.557 317 D CA 0.096 54.121 54.000 0.042 0.000 1.305 317 D CB 0.206 41.040 40.800 0.058 0.000 1.065 317 D HN 0.173 nan 8.370 nan 0.000 0.290 318 D N 0.258 120.666 120.400 0.013 0.000 2.264 318 D HA -0.063 4.577 4.640 0.001 0.000 0.208 318 D C 2.045 178.320 176.300 -0.042 0.000 0.966 318 D CA 0.262 54.263 54.000 0.002 0.000 0.864 318 D CB -0.004 40.791 40.800 -0.009 0.000 0.933 318 D HN 0.192 nan 8.370 nan 0.000 0.499 319 L N 0.733 121.840 121.223 -0.193 0.000 2.017 319 L HA -0.148 4.193 4.340 0.001 0.000 0.208 319 L C 2.179 178.864 176.870 -0.308 0.000 1.073 319 L CA 2.041 56.576 54.840 -0.509 0.000 0.745 319 L CB -0.710 40.633 42.059 -1.192 0.000 0.894 319 L HN 0.080 nan 8.230 nan 0.000 0.432 320 T N -3.613 110.840 114.554 -0.167 0.000 3.040 320 T HA 0.095 4.445 4.350 0.001 0.000 0.252 320 T C 1.018 175.733 174.700 0.025 0.000 1.064 320 T CA 0.423 62.510 62.100 -0.023 0.000 1.110 320 T CB -0.718 68.189 68.868 0.064 0.000 0.921 320 T HN 0.651 nan 8.240 nan 0.000 0.480 321 V N 0.682 120.615 119.914 0.032 0.000 5.257 321 V HA -0.272 3.848 4.120 0.001 0.000 0.265 321 V C 0.476 176.599 176.094 0.048 0.000 0.646 321 V CA 0.778 63.110 62.300 0.053 0.000 0.650 321 V CB -3.560 28.315 31.823 0.087 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 4.064 4.350 0.001 0.000 0.351 322 T C 0.315 175.032 174.700 0.027 0.000 0.758 322 T CA 1.624 63.752 62.100 0.046 0.000 1.857 322 T CB -1.520 67.376 68.868 0.046 0.000 1.864 322 T HN 1.285 nan 8.240 nan 0.000 0.772 323 N N 0.845 119.558 118.700 0.022 0.000 2.469 323 N HA 0.291 5.032 4.740 0.001 0.000 0.253 323 N C -1.735 173.765 175.510 -0.018 0.000 0.970 323 N CA -2.384 50.669 53.050 0.004 0.000 0.940 323 N CB 1.979 40.471 38.487 0.009 0.000 1.128 323 N HN -0.065 nan 8.380 nan 0.000 0.503 324 P HA -0.179 nan 4.420 nan 0.000 0.217 324 P C 0.754 178.013 177.300 -0.069 0.000 1.151 324 P CA 1.719 64.782 63.100 -0.061 0.000 0.849 324 P CB 0.437 32.101 31.700 -0.060 0.000 0.787 325 K N -0.832 119.533 120.400 -0.057 0.000 2.057 325 K HA -0.083 4.237 4.320 0.001 0.000 0.207 325 K C 2.200 178.761 176.600 -0.066 0.000 1.049 325 K CA 1.068 57.315 56.287 -0.068 0.000 0.931 325 K CB -0.216 32.244 32.500 -0.066 0.000 0.714 325 K HN 0.086 nan 8.250 nan 0.000 0.440 326 R N 0.718 121.196 120.500 -0.036 0.000 2.090 326 R HA 0.022 4.363 4.340 0.001 0.000 0.228 326 R C 2.317 178.661 176.300 0.074 0.000 1.110 326 R CA 0.912 57.026 56.100 0.023 0.000 0.973 326 R CB -0.473 29.842 30.300 0.025 0.000 0.869 326 R HN 0.250 nan 8.270 nan 0.000 0.440 327 I N 1.113 121.690 120.570 0.012 0.000 2.226 327 I HA -0.258 3.913 4.170 0.001 0.000 0.245 327 I C 2.640 178.689 176.117 -0.113 0.000 1.100 327 I CA 1.341 62.620 61.300 -0.035 0.000 1.374 327 I CB -0.506 37.411 38.000 -0.139 0.000 1.057 327 I HN 0.090 nan 8.210 nan 0.000 0.413 328 A N 0.866 123.614 122.820 -0.121 0.000 1.883 328 A HA -0.305 4.016 4.320 0.001 0.000 0.217 328 A C 2.395 179.922 177.584 -0.094 0.000 1.186 328 A CA 2.264 54.221 52.037 -0.133 0.000 0.624 328 A CB -0.616 18.314 19.000 -0.118 0.000 0.822 328 A HN 0.408 nan 8.150 nan 0.000 0.444 329 K N -0.416 119.931 120.400 -0.088 0.000 2.057 329 K HA -0.053 4.268 4.320 0.001 0.000 0.207 329 K C 2.116 178.713 176.600 -0.006 0.000 1.049 329 K CA 1.247 57.443 56.287 -0.151 0.000 0.931 329 K CB -0.350 31.930 32.500 -0.367 0.000 0.714 329 K HN 0.351 nan 8.250 nan 0.000 0.440 330 A N 0.993 123.948 122.820 0.225 0.000 1.933 330 A HA -0.117 4.203 4.320 0.001 0.000 0.218 330 A C 2.248 180.104 177.584 0.452 0.000 1.175 330 A CA 1.784 54.102 52.037 0.469 0.000 0.628 330 A CB -0.827 18.530 19.000 0.595 0.000 0.814 330 A HN 0.303 nan 8.150 nan 0.000 0.444 331 V N -1.356 118.707 119.914 0.249 0.000 2.307 331 V HA -0.236 3.885 4.120 0.001 0.000 0.245 331 V C 1.927 178.103 176.094 0.136 0.000 1.045 331 V CA 2.163 64.567 62.300 0.174 0.000 1.024 331 V CB -1.243 30.447 31.823 -0.222 0.000 0.651 331 V HN 0.457 nan 8.190 nan 0.000 0.449 332 N N 1.063 119.790 118.700 0.046 0.000 2.149 332 N HA -0.165 4.575 4.740 0.001 0.000 0.188 332 N C 1.827 177.368 175.510 0.052 0.000 1.019 332 N CA 2.112 55.173 53.050 0.020 0.000 0.857 332 N CB -0.323 38.141 38.487 -0.037 0.000 0.997 332 N HN 0.722 nan 8.380 nan 0.000 0.426 333 E N 0.509 120.760 120.200 0.085 0.000 2.479 333 E HA 0.092 4.443 4.350 0.001 0.000 0.193 333 E C -0.365 176.335 176.600 0.167 0.000 1.049 333 E CA -0.099 56.365 56.400 0.106 0.000 0.870 333 E CB 0.212 29.974 29.700 0.104 0.000 0.944 333 E HN 0.214 nan 8.360 nan 0.000 0.492 334 K N 0.333 120.862 120.400 0.214 0.000 3.150 334 K HA -0.177 4.144 4.320 0.001 0.000 0.267 334 K C 0.579 177.308 176.600 0.216 0.000 1.028 334 K CA 0.240 56.662 56.287 0.225 0.000 0.753 334 K CB -1.693 30.898 32.500 0.152 0.000 1.288 334 K HN 0.037 nan 8.250 nan 0.000 0.473 335 S N -0.908 114.955 115.700 0.271 0.000 2.428 335 S HA -0.052 4.419 4.470 0.001 0.000 0.230 335 S C 1.121 175.866 174.600 0.242 0.000 1.014 335 S CA 0.849 59.214 58.200 0.275 0.000 0.957 335 S CB -0.363 62.988 63.200 0.250 0.000 0.784 335 S HN 0.714 nan 8.310 nan 0.000 0.499 336 C N 0.611 119.918 119.300 0.013 0.000 3.314 336 C HA 0.603 5.064 4.460 0.001 0.000 0.344 336 C C -0.237 174.352 174.990 -0.669 0.000 1.461 336 C CA -0.928 57.987 59.018 -0.172 0.000 1.249 336 C CB 1.008 28.634 27.740 -0.190 0.000 1.632 336 C HN 0.502 nan 8.230 nan 0.000 0.452 337 N N -1.143 117.122 118.700 -0.724 0.000 2.240 337 N HA 0.358 5.098 4.740 0.001 0.000 0.240 337 N C -0.559 174.500 175.510 -0.752 0.000 1.277 337 N CA -0.062 52.446 53.050 -0.904 0.000 0.873 337 N CB 1.081 39.361 38.487 -0.345 0.000 1.222 337 N HN 0.876 nan 8.380 nan 0.000 0.507 338 C N 1.063 119.926 119.300 -0.728 0.000 2.985 338 C HA 0.619 5.079 4.460 0.001 0.000 0.332 338 C C -1.559 173.365 174.990 -0.112 0.000 1.164 338 C CA -0.850 58.029 59.018 -0.231 0.000 1.347 338 C CB 1.301 28.988 27.740 -0.088 0.000 1.764 338 C HN 0.420 nan 8.230 nan 0.000 0.489 339 L N 5.145 126.485 121.223 0.194 0.000 2.307 339 L HA 0.774 5.115 4.340 0.001 0.000 0.284 339 L C -0.859 176.099 176.870 0.146 0.000 1.023 339 L CA -0.232 54.761 54.840 0.255 0.000 0.810 339 L CB 1.413 43.710 42.059 0.397 0.000 1.231 339 L HN 0.721 nan 8.230 nan 0.000 0.423 340 L N 5.362 126.652 121.223 0.111 0.000 2.281 340 L HA 0.438 4.778 4.340 0.001 0.000 0.285 340 L C -0.871 176.054 176.870 0.093 0.000 1.074 340 L CA -0.030 54.865 54.840 0.091 0.000 0.817 340 L CB 1.061 43.167 42.059 0.078 0.000 1.168 340 L HN 0.717 nan 8.230 nan 0.000 0.434 341 L N 6.208 127.484 121.223 0.088 0.000 2.259 341 L HA 0.403 4.744 4.340 0.001 0.000 0.288 341 L C -0.564 176.354 176.870 0.081 0.000 1.051 341 L CA 0.200 55.089 54.840 0.082 0.000 0.824 341 L CB 0.161 42.267 42.059 0.078 0.000 1.206 341 L HN 0.544 nan 8.230 nan 0.000 0.429 342 K N 4.053 124.496 120.400 0.072 0.000 2.521 342 K HA 0.224 4.544 4.320 0.001 0.000 0.248 342 K C 1.102 177.733 176.600 0.052 0.000 0.978 342 K CA -0.351 55.977 56.287 0.067 0.000 0.947 342 K CB 1.595 34.130 32.500 0.059 0.000 1.165 342 K HN 0.547 nan 8.250 nan 0.000 0.445 343 V N 0.327 120.275 119.914 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 2.157 64.476 62.300 0.031 0.000 1.061 343 V CB -0.608 31.225 31.823 0.016 0.000 0.656 343 V HN 0.874 nan 8.190 nan 0.000 0.455 344 N N 0.392 119.095 118.700 0.006 0.000 2.515 344 N HA -0.155 4.586 4.740 0.001 0.000 0.185 344 N C 1.715 177.230 175.510 0.008 0.000 1.109 344 N CA 1.332 54.381 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 -0.451 119.360 119.800 0.019 0.000 2.311 345 Q HA 0.054 4.395 4.340 0.001 0.000 0.203 345 Q C 1.175 177.191 176.000 0.025 0.000 0.954 345 Q CA 0.698 56.517 55.803 0.026 0.000 0.885 345 Q CB 0.245 29.005 28.738 0.036 0.000 0.963 345 Q HN 0.347 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 0.168 nan 8.210 nan 0.000 0.441 347 G N 0.575 109.374 108.800 -0.001 0.000 2.184 347 G HA2 -0.141 3.819 3.960 0.001 0.000 0.206 347 G HA3 -0.141 3.819 3.960 0.001 0.000 0.206 347 G C 0.304 175.193 174.900 -0.018 0.000 0.995 347 G CA 0.298 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 -1.755 113.932 115.700 -0.021 0.000 2.565 348 S HA 0.659 5.129 4.470 0.001 0.000 0.269 348 S C 0.740 175.323 174.600 -0.028 0.000 1.153 348 S CA 0.153 58.335 58.200 -0.030 0.000 0.835 348 S CB 1.797 64.987 63.200 -0.015 0.000 1.122 348 S HN 0.840 nan 8.310 nan 0.000 0.462 349 V N 1.787 121.678 119.914 -0.039 0.000 2.343 349 V HA -0.135 3.985 4.120 0.001 0.000 0.247 349 V C 2.706 178.810 176.094 0.017 0.000 1.051 349 V CA 2.668 64.968 62.300 -0.000 0.000 1.036 349 V CB -1.308 30.521 31.823 0.011 0.000 0.654 349 V HN 1.035 nan 8.190 nan 0.000 0.451 350 T N -0.286 114.268 114.554 -0.000 0.000 2.708 350 T HA -0.224 4.126 4.350 0.001 0.000 0.266 350 T C 1.802 176.499 174.700 -0.006 0.000 1.037 350 T CA 1.822 63.918 62.100 -0.005 0.000 1.146 350 T CB -0.258 68.604 68.868 -0.011 0.000 0.865 350 T HN 0.587 nan 8.240 nan 0.000 0.435 351 E N 0.728 120.924 120.200 -0.006 0.000 2.204 351 E HA -0.053 4.297 4.350 0.001 0.000 0.194 351 E C 2.519 179.119 176.600 -0.000 0.000 0.989 351 E CA 0.894 57.289 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 0.309 nan 8.360 nan 0.000 0.477 352 S N 0.802 116.509 115.700 0.012 0.000 2.368 352 S HA -0.063 4.408 4.470 0.001 0.000 0.224 352 S C 1.943 176.557 174.600 0.024 0.000 1.029 352 S CA 0.680 58.897 58.200 0.027 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 1.332 122.567 121.223 0.019 0.000 2.093 353 L HA -0.126 4.215 4.340 0.001 0.000 0.208 353 L C 2.618 179.481 176.870 -0.011 0.000 1.085 353 L CA 1.145 55.988 54.840 0.006 0.000 0.755 353 L CB -0.781 41.276 42.059 -0.004 0.000 0.904 353 L HN 0.402 nan 8.230 nan 0.000 0.435 354 Q N 0.178 119.968 119.800 -0.017 0.000 2.084 354 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 354 Q C 2.474 178.451 176.000 -0.039 0.000 0.978 354 Q CA 1.614 57.399 55.803 -0.031 0.000 0.844 354 Q CB -0.261 28.457 28.738 -0.032 0.000 0.898 354 Q HN 0.535 nan 8.270 nan 0.000 0.426 355 A N 0.588 123.392 122.820 -0.026 0.000 1.902 355 A HA -0.215 4.106 4.320 0.001 0.000 0.217 355 A C 2.333 179.901 177.584 -0.028 0.000 1.181 355 A CA 1.383 53.402 52.037 -0.031 0.000 0.623 355 A CB -1.224 17.774 19.000 -0.002 0.000 0.818 355 A HN 0.578 nan 8.150 nan 0.000 0.443 356 C N -0.198 119.100 119.300 -0.003 0.000 2.436 356 C HA -0.095 4.366 4.460 0.001 0.000 0.277 356 C C 2.701 177.680 174.990 -0.019 0.000 1.241 356 C CA 1.645 60.668 59.018 0.009 0.000 1.721 356 C CB -0.922 26.830 27.740 0.019 0.000 2.043 356 C HN 0.526 nan 8.230 nan 0.000 0.472 357 K N 0.677 121.057 120.400 -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 1.166 57.425 56.287 -0.047 0.000 0.928 357 K CB -1.194 31.279 32.500 -0.044 0.000 0.713 357 K HN 0.567 nan 8.250 nan 0.000 0.442 358 L N 1.113 122.271 121.223 -0.108 0.000 2.046 358 L HA -0.112 4.229 4.340 0.001 0.000 0.208 358 L C 2.193 178.902 176.870 -0.267 0.000 1.077 358 L CA 1.990 56.726 54.840 -0.173 0.000 0.747 358 L CB -0.785 41.164 42.059 -0.184 0.000 0.896 358 L HN 0.157 nan 8.230 nan 0.000 0.432 359 A N -1.133 121.536 122.820 -0.252 0.000 1.855 359 A HA -0.243 4.078 4.320 0.001 0.000 0.215 359 A C 2.218 179.725 177.584 -0.128 0.000 1.191 359 A CA 1.745 53.592 52.037 -0.317 0.000 0.613 359 A CB -0.658 18.337 19.000 -0.008 0.000 0.829 359 A HN 0.626 nan 8.150 nan 0.000 0.442 360 Q N -0.723 119.056 119.800 -0.035 0.000 2.135 360 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 360 Q C 2.294 178.275 176.000 -0.031 0.000 0.981 360 Q CA 1.377 57.182 55.803 0.002 0.000 0.856 360 Q CB -0.387 28.352 28.738 0.002 0.000 0.902 360 Q HN 0.687 nan 8.270 nan 0.000 0.425 361 A N 0.992 123.769 122.820 -0.073 0.000 2.125 361 A HA -0.121 4.200 4.320 0.001 0.000 0.219 361 A C 1.315 178.850 177.584 -0.081 0.000 1.156 361 A CA 1.006 52.999 52.037 -0.072 0.000 0.671 361 A CB -0.079 18.871 19.000 -0.084 0.000 0.794 361 A HN 0.280 nan 8.150 nan 0.000 0.459 362 N N -0.739 117.884 118.700 -0.129 0.000 2.273 362 N HA 0.204 4.944 4.740 0.001 0.000 0.231 362 N C 0.919 176.447 175.510 0.031 0.000 1.134 362 N CA 0.753 53.731 53.050 -0.121 0.000 0.856 362 N CB 0.596 38.893 38.487 -0.316 0.000 1.068 362 N HN 0.546 nan 8.380 nan 0.000 0.510 363 G N 0.383 109.222 108.800 0.064 0.000 2.155 363 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 363 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 363 G C -0.329 174.726 174.900 0.259 0.000 0.983 363 G CA -0.082 45.096 45.100 0.130 0.000 0.676 363 G HN 0.258 nan 8.290 nan 0.000 0.528 364 W N 0.560 121.851 121.300 -0.016 0.000 2.303 364 W HA 0.641 5.302 4.660 0.001 0.000 0.334 364 W C 1.028 177.535 176.519 -0.020 0.000 1.197 364 W CA -0.167 57.171 57.345 -0.011 0.000 1.262 364 W CB 0.677 30.137 29.460 0.001 0.000 1.153 364 W HN 0.398 nan 8.180 nan 0.000 0.596 365 G N 0.304 109.206 108.800 0.170 0.000 2.580 365 G HA2 0.542 4.503 3.960 0.001 0.000 0.278 365 G HA3 0.542 4.503 3.960 0.001 0.000 0.278 365 G C -1.535 173.453 174.900 0.146 0.000 1.212 365 G CA -0.549 44.602 45.100 0.085 0.000 0.939 365 G HN 0.295 nan 8.290 nan 0.000 0.513 366 V N 0.703 120.682 119.914 0.108 0.000 2.655 366 V HA 0.394 4.515 4.120 0.001 0.000 0.301 366 V C -0.393 175.757 176.094 0.093 0.000 1.082 366 V CA -0.479 61.892 62.300 0.118 0.000 0.899 366 V CB 1.742 33.627 31.823 0.104 0.000 1.014 366 V HN 0.835 nan 8.190 nan 0.000 0.429 367 M N 5.643 125.298 119.600 0.091 0.000 2.114 367 M HA 0.604 5.085 4.480 0.001 0.000 0.332 367 M C -1.039 175.299 176.300 0.063 0.000 1.014 367 M CA -0.449 54.896 55.300 0.075 0.000 0.956 367 M CB 1.455 34.099 32.600 0.074 0.000 1.551 367 M HN 0.475 nan 8.290 nan 0.000 0.427 368 V N 3.637 123.579 119.914 0.046 0.000 2.811 368 V HA 0.322 4.442 4.120 0.001 0.000 0.302 368 V C 0.190 176.308 176.094 0.039 0.000 1.063 368 V CA 0.088 62.414 62.300 0.043 0.000 1.088 368 V CB 1.369 33.205 31.823 0.021 0.000 0.982 368 V HN 0.919 nan 8.190 nan 0.000 0.485 369 S N 2.034 117.777 115.700 0.072 0.000 2.546 369 S HA 0.548 5.019 4.470 0.001 0.000 0.274 369 S C -0.544 174.170 174.600 0.190 0.000 1.121 369 S CA -0.820 57.454 58.200 0.124 0.000 0.887 369 S CB 1.194 64.492 63.200 0.162 0.000 1.094 369 S HN 0.982 nan 8.310 nan 0.000 0.474 370 H N 1.654 120.725 119.070 0.001 0.000 2.417 370 H HA 0.747 5.303 4.556 0.001 0.000 0.325 370 H C -0.116 175.216 175.328 0.007 0.000 1.549 370 H CA -1.130 54.915 56.048 -0.006 0.000 1.476 370 H CB 0.433 30.175 29.762 -0.032 0.000 1.732 370 H HN 0.285 nan 8.280 nan 0.000 0.695 371 R N -0.343 120.070 120.500 -0.146 0.000 2.873 371 R HA 0.134 4.475 4.340 0.001 0.000 0.264 371 R C 1.111 177.121 176.300 -0.483 0.000 1.026 371 R CA -0.339 55.612 56.100 -0.248 0.000 1.002 371 R CB 1.465 31.702 30.300 -0.105 0.000 1.174 371 R HN 0.920 nan 8.270 nan 0.000 0.488 372 S N -0.814 114.630 115.700 -0.425 0.000 2.419 372 S HA -0.036 4.435 4.470 0.001 0.000 0.233 372 S C 1.036 175.455 174.600 -0.301 0.000 1.016 372 S CA 0.710 58.599 58.200 -0.519 0.000 0.974 372 S CB -0.061 62.612 63.200 -0.879 0.000 0.786 372 S HN 0.661 nan 8.310 nan 0.000 0.492 373 G N 1.572 110.255 108.800 -0.195 0.000 2.504 373 G HA2 0.536 4.496 3.960 0.001 0.000 0.326 373 G HA3 0.536 4.496 3.960 0.001 0.000 0.326 373 G C -0.383 174.471 174.900 -0.077 0.000 1.073 373 G CA -0.455 44.581 45.100 -0.106 0.000 1.030 373 G HN 0.133 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 0.691 5.042 4.350 0.001 0.000 0.249 374 E C 0.371 176.973 176.600 0.004 0.000 0.981 374 E CA -0.398 55.994 56.400 -0.014 0.000 0.860 374 E CB 2.105 31.816 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 0.211 4.561 4.350 0.001 0.000 0.291 375 T C 0.619 175.335 174.700 0.027 0.000 1.095 375 T CA -0.677 61.435 62.100 0.021 0.000 1.026 375 T CB 0.925 69.801 68.868 0.013 0.000 1.390 375 T HN 0.394 nan 8.240 nan 0.000 0.513 376 E N 0.367 120.585 120.200 0.030 0.000 2.516 376 E HA -0.047 4.304 4.350 0.001 0.000 0.199 376 E C 0.142 176.762 176.600 0.033 0.000 1.069 376 E CA 0.021 56.439 56.400 0.031 0.000 0.876 376 E CB -0.300 29.420 29.700 0.032 0.000 0.843 376 E HN 0.733 nan 8.360 nan 0.000 0.530 377 D N 2.037 122.459 120.400 0.037 0.000 2.414 377 D HA -0.027 4.614 4.640 0.001 0.000 0.242 377 D C 0.291 176.630 176.300 0.065 0.000 1.129 377 D CA 0.716 54.749 54.000 0.055 0.000 0.885 377 D CB 1.091 41.924 40.800 0.055 0.000 1.198 377 D HN 0.113 nan 8.370 nan 0.000 0.437 378 T N 1.030 115.633 114.554 0.081 0.000 3.182 378 T HA 0.041 4.392 4.350 0.001 0.000 0.277 378 T C 1.497 176.244 174.700 0.079 0.000 1.013 378 T CA -0.607 61.526 62.100 0.055 0.000 0.900 378 T CB -0.520 68.362 68.868 0.023 0.000 1.098 378 T HN 0.390 nan 8.240 nan 0.000 0.543 379 F N 3.325 123.274 119.950 -0.001 0.000 2.087 379 F HA -0.117 4.411 4.527 0.001 0.000 0.299 379 F C 1.867 177.666 175.800 -0.001 0.000 1.100 379 F CA 2.071 60.075 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 -1.239 119.412 120.570 0.135 0.000 2.700 380 I HA -0.108 4.062 4.170 0.001 0.000 0.261 380 I C 2.190 178.243 176.117 -0.106 0.000 1.219 380 I CA 1.176 62.489 61.300 0.021 0.000 1.463 380 I CB -1.222 36.819 38.000 0.069 0.000 1.092 380 I HN 0.159 nan 8.210 nan 0.000 0.452 381 A N 1.957 124.702 122.820 -0.126 0.000 1.855 381 A HA -0.194 4.127 4.320 0.001 0.000 0.215 381 A C 1.807 179.288 177.584 -0.172 0.000 1.191 381 A CA 2.154 54.099 52.037 -0.154 0.000 0.613 381 A CB -0.840 18.081 19.000 -0.132 0.000 0.829 381 A HN 0.478 nan 8.150 nan 0.000 0.442 382 D N -0.706 119.579 120.400 -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 0.928 54.839 54.000 -0.149 0.000 0.841 382 D CB -0.118 40.581 40.800 -0.168 0.000 0.953 382 D HN 0.328 nan 8.370 nan 0.000 0.478 383 L N 0.283 121.285 121.223 -0.367 0.000 2.017 383 L HA -0.103 4.237 4.340 0.001 0.000 0.208 383 L C 2.117 178.920 176.870 -0.113 0.000 1.073 383 L CA 1.352 56.029 54.840 -0.271 0.000 0.745 383 L CB -0.577 41.353 42.059 -0.214 0.000 0.894 383 L HN 0.012 nan 8.230 nan 0.000 0.432 384 V N -1.337 118.518 119.914 -0.098 0.000 2.515 384 V HA -0.190 3.931 4.120 0.001 0.000 0.250 384 V C 2.341 178.394 176.094 -0.068 0.000 1.058 384 V CA 1.690 63.953 62.300 -0.061 0.000 1.064 384 V CB 0.107 31.895 31.823 -0.058 0.000 0.675 384 V HN 0.344 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 -0.063 4.057 4.120 0.001 0.000 0.244 385 V C 2.687 178.752 176.094 -0.047 0.000 1.041 385 V CA 2.009 64.239 62.300 -0.117 0.000 1.025 385 V CB -1.225 30.460 31.823 -0.230 0.000 0.656 385 V HN 0.612 nan 8.190 nan 0.000 0.451 386 G N -0.536 108.261 108.800 -0.004 0.000 2.443 386 G HA2 -0.142 3.819 3.960 0.001 0.000 0.219 386 G HA3 -0.142 3.819 3.960 0.001 0.000 0.219 386 G C 1.437 176.335 174.900 -0.003 0.000 1.131 386 G CA 0.461 45.577 45.100 0.028 0.000 0.775 386 G HN 0.485 nan 8.290 nan 0.000 0.547 387 L N -0.131 121.082 121.223 -0.017 0.000 2.591 387 L HA 0.147 4.487 4.340 0.001 0.000 0.228 387 L C 1.068 177.935 176.870 -0.007 0.000 1.133 387 L CA -0.500 54.335 54.840 -0.010 0.000 0.880 387 L CB -0.115 41.943 42.059 -0.003 0.000 1.033 387 L HN 0.174 nan 8.230 nan 0.000 0.450 388 C N 0.835 120.127 119.300 -0.012 0.000 4.165 388 C HA -0.205 4.255 4.460 0.001 0.000 0.299 388 C C 2.330 177.317 174.990 -0.005 0.000 1.445 388 C CA 0.993 60.004 59.018 -0.012 0.000 2.029 388 C CB -2.842 24.893 27.740 -0.008 0.000 1.288 388 C HN 0.741 nan 8.230 nan 0.000 0.752 389 T N -2.791 111.765 114.554 0.003 0.000 2.951 389 T HA 0.275 4.625 4.350 0.001 0.000 0.268 389 T C 1.856 176.572 174.700 0.025 0.000 1.073 389 T CA 2.037 64.149 62.100 0.019 0.000 1.134 389 T CB -0.064 68.824 68.868 0.034 0.000 0.884 389 T HN 2.220 nan 8.240 nan 0.000 0.479 390 G N 1.247 110.059 108.800 0.019 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 -0.098 174.853 174.900 0.085 0.000 0.982 390 G CA 0.319 45.437 45.100 0.030 0.000 0.632 390 G HN 1.056 nan 8.290 nan 0.000 0.529 391 Q N -0.976 118.876 119.800 0.086 0.000 2.353 391 Q HA 0.807 5.147 4.340 0.001 0.000 0.275 391 Q C -1.045 174.980 176.000 0.041 0.000 1.029 391 Q CA -1.111 54.745 55.803 0.089 0.000 0.848 391 Q CB 2.646 31.498 28.738 0.190 0.000 1.390 391 Q HN 0.758 nan 8.270 nan 0.000 0.401 392 I N 1.489 122.063 120.570 0.007 0.000 2.692 392 I HA 0.455 4.626 4.170 0.001 0.000 0.293 392 I C -1.949 174.122 176.117 -0.078 0.000 1.200 392 I CA -0.739 60.546 61.300 -0.025 0.000 1.036 392 I CB 2.267 40.248 38.000 -0.033 0.000 1.258 392 I HN 0.805 nan 8.210 nan 0.000 0.421 393 K N 4.099 124.436 120.400 -0.105 0.000 2.358 393 K HA 0.511 4.832 4.320 0.001 0.000 0.260 393 K C -0.723 175.610 176.600 -0.445 0.000 0.956 393 K CA -0.579 55.602 56.287 -0.176 0.000 0.834 393 K CB 1.935 34.394 32.500 -0.069 0.000 1.102 393 K HN 0.480 nan 8.250 nan 0.000 0.431 394 T N 1.822 116.032 114.554 -0.574 0.000 3.604 394 T HA 0.378 4.729 4.350 0.001 0.000 0.305 394 T C -0.069 174.245 174.700 -0.643 0.000 0.978 394 T CA 0.355 61.845 62.100 -1.018 0.000 0.999 394 T CB -0.333 68.135 68.868 -0.667 0.000 1.204 394 T HN 1.158 nan 8.240 nan 0.000 0.476 395 G N 0.997 109.628 108.800 -0.282 0.000 2.541 395 G HA2 0.388 4.349 3.960 0.001 0.000 0.686 395 G HA3 0.388 4.349 3.960 0.001 0.000 0.686 395 G C -0.137 174.968 174.900 0.343 0.000 1.286 395 G CA -0.401 44.806 45.100 0.178 0.000 0.894 395 G HN 0.809 nan 8.290 nan 0.000 0.575 396 A N 0.517 123.448 122.820 0.185 0.000 2.327 396 A HA 0.768 5.089 4.320 0.001 0.000 0.255 396 A C -1.264 176.263 177.584 -0.095 0.000 1.099 396 A CA -0.350 51.681 52.037 -0.010 0.000 0.801 396 A CB 0.294 19.148 19.000 -0.243 0.000 1.062 396 A HN 0.836 nan 8.150 nan 0.000 0.496 397 P HA 0.249 nan 4.420 nan 0.000 0.218 397 P C -0.765 176.243 177.300 -0.486 0.000 1.793 397 P CA 0.158 62.968 63.100 -0.484 0.000 0.941 397 P CB -0.532 30.673 31.700 -0.824 0.000 1.919 398 C N 2.026 121.134 119.300 -0.320 0.000 2.891 398 C HA 0.600 5.060 4.460 0.001 0.000 0.342 398 C C -0.924 174.036 174.990 -0.050 0.000 1.126 398 C CA -0.234 58.664 59.018 -0.199 0.000 1.322 398 C CB 0.511 28.077 27.740 -0.291 0.000 1.763 398 C HN 0.566 nan 8.230 nan 0.000 0.491 399 R N 4.095 124.598 120.500 0.003 0.000 1.210 399 R HA -0.094 4.246 4.340 0.001 0.000 0.422 399 R C 0.724 177.048 176.300 0.040 0.000 1.319 399 R CA 0.596 56.713 56.100 0.027 0.000 0.951 399 R CB -1.361 28.955 30.300 0.026 0.000 3.017 399 R HN 0.917 nan 8.270 nan 0.000 0.506 400 S N 1.707 117.432 115.700 0.042 0.000 2.465 400 S HA -0.174 4.297 4.470 0.001 0.000 0.241 400 S C 1.684 176.309 174.600 0.041 0.000 1.000 400 S CA 1.446 59.674 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 0.718 nan 8.310 nan 0.000 0.512 401 E N 1.270 121.492 120.200 0.037 0.000 2.409 401 E HA -0.122 4.229 4.350 0.001 0.000 0.198 401 E C 1.410 178.024 176.600 0.025 0.000 1.024 401 E CA 0.594 57.014 56.400 0.032 0.000 0.861 401 E CB -0.034 29.686 29.700 0.033 0.000 0.788 401 E HN 0.355 nan 8.360 nan 0.000 0.521 402 R N 0.533 121.055 120.500 0.035 0.000 2.087 402 R HA 0.242 4.583 4.340 0.001 0.000 0.213 402 R C 2.705 178.998 176.300 -0.010 0.000 1.137 402 R CA 0.394 56.496 56.100 0.004 0.000 1.022 402 R CB -0.963 29.408 30.300 0.118 0.000 0.920 402 R HN 0.189 nan 8.270 nan 0.000 0.451 403 L N 1.369 122.673 121.223 0.134 0.000 2.265 403 L HA -0.047 4.293 4.340 0.001 0.000 0.215 403 L C 2.541 179.479 176.870 0.115 0.000 1.117 403 L CA 1.186 56.153 54.840 0.212 0.000 0.782 403 L CB -0.658 41.494 42.059 0.155 0.000 0.914 403 L HN 0.139 nan 8.230 nan 0.000 0.441 404 A N 0.224 123.071 122.820 0.044 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 1.881 53.935 52.037 0.029 0.000 0.627 404 A CB -0.312 18.700 19.000 0.019 0.000 0.818 404 A HN 0.226 nan 8.150 nan 0.000 0.445 405 K N -1.006 119.344 120.400 -0.084 0.000 2.025 405 K HA -0.057 4.264 4.320 0.001 0.000 0.207 405 K C 1.731 178.265 176.600 -0.109 0.000 1.049 405 K CA 1.571 57.763 56.287 -0.159 0.000 0.933 405 K CB -0.649 31.662 32.500 -0.316 0.000 0.714 405 K HN 0.568 nan 8.250 nan 0.000 0.438 406 Y N 1.544 121.899 120.300 0.091 0.000 2.181 406 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 406 Y C 1.895 177.903 175.900 0.180 0.000 1.146 406 Y CA 1.056 59.277 58.100 0.202 0.000 1.164 406 Y CB -0.661 37.949 38.460 0.249 0.000 0.982 406 Y HN 0.134 nan 8.280 nan 0.000 0.515 407 N N -0.024 118.828 118.700 0.253 0.000 2.166 407 N HA -0.186 4.554 4.740 0.001 0.000 0.186 407 N C 1.883 177.452 175.510 0.098 0.000 1.019 407 N CA 1.356 54.505 53.050 0.165 0.000 0.856 407 N CB -0.481 38.074 38.487 0.113 0.000 0.993 407 N HN 0.365 nan 8.380 nan 0.000 0.426 408 Q N 0.974 120.805 119.800 0.052 0.000 2.119 408 Q HA 0.062 4.403 4.340 0.001 0.000 0.201 408 Q C 1.990 177.959 176.000 -0.052 0.000 0.972 408 Q CA 1.050 56.856 55.803 0.004 0.000 0.847 408 Q CB -0.360 28.369 28.738 -0.015 0.000 0.903 408 Q HN 0.375 nan 8.270 nan 0.000 0.433 409 L N -0.419 120.739 121.223 -0.109 0.000 2.083 409 L HA -0.159 4.181 4.340 0.001 0.000 0.209 409 L C 2.257 178.962 176.870 -0.276 0.000 1.083 409 L CA 0.829 55.448 54.840 -0.368 0.000 0.752 409 L CB -0.373 41.209 42.059 -0.795 0.000 0.899 409 L HN 0.289 nan 8.230 nan 0.000 0.433 410 L N -0.732 120.507 121.223 0.026 0.000 2.093 410 L HA -0.185 4.156 4.340 0.001 0.000 0.208 410 L C 2.781 179.674 176.870 0.038 0.000 1.085 410 L CA 1.200 56.121 54.840 0.135 0.000 0.755 410 L CB -0.380 41.793 42.059 0.190 0.000 0.904 410 L HN 0.199 nan 8.230 nan 0.000 0.435 411 R N -0.208 120.303 120.500 0.019 0.000 2.115 411 R HA -0.078 4.262 4.340 0.001 0.000 0.230 411 R C 2.218 178.516 176.300 -0.004 0.000 1.111 411 R CA 1.101 57.212 56.100 0.018 0.000 0.976 411 R CB -0.258 30.061 30.300 0.031 0.000 0.870 411 R HN 0.354 nan 8.270 nan 0.000 0.445 412 I N 0.568 121.098 120.570 -0.066 0.000 2.233 412 I HA -0.229 3.942 4.170 0.001 0.000 0.243 412 I C 2.598 178.614 176.117 -0.167 0.000 1.093 412 I CA 1.184 62.397 61.300 -0.145 0.000 1.380 412 I CB -0.263 37.544 38.000 -0.321 0.000 1.067 412 I HN 0.224 nan 8.210 nan 0.000 0.413 413 E N 1.264 121.376 120.200 -0.147 0.000 2.058 413 E HA -0.324 4.026 4.350 0.001 0.000 0.194 413 E C 2.119 178.700 176.600 -0.031 0.000 0.997 413 E CA 1.760 58.110 56.400 -0.084 0.000 0.801 413 E CB -0.068 29.622 29.700 -0.017 0.000 0.746 413 E HN 0.450 nan 8.360 nan 0.000 0.450 414 E N 0.398 120.593 120.200 -0.008 0.000 2.058 414 E HA -0.280 4.071 4.350 0.001 0.000 0.194 414 E C 2.088 178.698 176.600 0.017 0.000 0.997 414 E CA 1.461 57.868 56.400 0.012 0.000 0.801 414 E CB -0.103 29.610 29.700 0.022 0.000 0.746 414 E HN 0.343 nan 8.360 nan 0.000 0.450 415 E N 0.158 120.372 120.200 0.023 0.000 2.110 415 E HA -0.173 4.177 4.350 0.001 0.000 0.193 415 E C 2.201 178.833 176.600 0.053 0.000 0.988 415 E CA 0.779 57.211 56.400 0.055 0.000 0.804 415 E CB -0.014 29.751 29.700 0.109 0.000 0.745 415 E HN 0.341 nan 8.360 nan 0.000 0.458 416 L N -0.040 121.191 121.223 0.013 0.000 2.291 416 L HA 0.033 4.373 4.340 0.001 0.000 0.214 416 L C 1.589 178.469 176.870 0.017 0.000 1.120 416 L CA 0.413 55.259 54.840 0.009 0.000 0.799 416 L CB -0.756 41.269 42.059 -0.057 0.000 0.925 416 L HN 0.383 nan 8.230 nan 0.000 0.446 417 G N 0.526 109.335 108.800 0.014 0.000 2.566 417 G HA2 -0.429 3.531 3.960 0.001 0.000 0.280 417 G HA3 -0.429 3.531 3.960 0.001 0.000 0.280 417 G C 0.936 175.847 174.900 0.018 0.000 1.225 417 G CA 0.639 45.750 45.100 0.018 0.000 0.966 417 G HN 0.385 nan 8.290 nan 0.000 0.560 418 S N -0.306 115.406 115.700 0.020 0.000 2.440 418 S HA -0.041 4.429 4.470 0.001 0.000 0.238 418 S C 1.688 176.302 174.600 0.023 0.000 1.010 418 S CA 1.924 60.137 58.200 0.021 0.000 0.972 418 S CB -0.023 63.189 63.200 0.020 0.000 0.774 418 S HN 0.595 nan 8.310 nan 0.000 0.501 419 K N 1.908 122.322 120.400 0.023 0.000 2.476 419 K HA 0.442 4.762 4.320 0.001 0.000 0.196 419 K C 0.510 177.124 176.600 0.023 0.000 1.025 419 K CA 0.198 56.500 56.287 0.025 0.000 1.138 419 K CB -0.419 32.096 32.500 0.025 0.000 0.860 419 K HN 0.513 nan 8.250 nan 0.000 0.515 420 A N 1.554 124.387 122.820 0.021 0.000 2.440 420 A HA 0.212 4.533 4.320 0.001 0.000 0.251 420 A C -0.128 177.486 177.584 0.050 0.000 1.089 420 A CA 0.126 52.174 52.037 0.018 0.000 0.779 420 A CB 0.247 19.253 19.000 0.010 0.000 1.022 420 A HN 0.125 nan 8.150 nan 0.000 0.492 421 K N 0.581 121.015 120.400 0.056 0.000 2.259 421 K HA 0.612 4.932 4.320 0.001 0.000 0.249 421 K C -1.439 175.270 176.600 0.181 0.000 0.942 421 K CA -0.343 56.002 56.287 0.096 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 0.999 120.967 119.950 0.029 0.000 2.529 422 F HA 0.430 4.957 4.527 0.001 0.000 0.320 422 F C 0.528 176.364 175.800 0.060 0.000 1.118 422 F CA -0.831 57.203 58.000 0.056 0.000 0.915 422 F CB 1.489 40.534 39.000 0.076 0.000 1.161 422 F HN 0.658 nan 8.300 nan 0.000 0.445 423 A N 4.633 127.152 122.820 -0.501 0.000 1.940 423 A HA 0.268 4.589 4.320 0.001 0.000 0.219 423 A C 1.926 179.170 177.584 -0.566 0.000 1.176 423 A CA 1.702 53.487 52.037 -0.422 0.000 0.631 423 A CB -1.546 17.311 19.000 -0.237 0.000 0.814 423 A HN 1.943 nan 8.150 nan 0.000 0.446 424 G N -0.834 107.185 108.800 -1.301 0.000 2.634 424 G HA2 -0.412 3.549 3.960 0.001 0.000 0.309 424 G HA3 -0.412 3.549 3.960 0.001 0.000 0.309 424 G C 0.865 175.685 174.900 -0.134 0.000 1.265 424 G CA 0.834 45.549 45.100 -0.642 0.000 0.998 424 G HN 0.596 nan 8.290 nan 0.000 0.551 425 R N 1.140 121.648 120.500 0.013 0.000 2.316 425 R HA 0.079 4.419 4.340 0.001 0.000 0.202 425 R C 1.222 177.602 176.300 0.133 0.000 1.029 425 R CA 0.832 57.018 56.100 0.143 0.000 1.018 425 R CB -0.131 30.226 30.300 0.095 0.000 0.888 425 R HN 0.391 nan 8.270 nan 0.000 0.471 426 N N 0.918 119.631 118.700 0.021 0.000 2.376 426 N HA -0.012 4.728 4.740 0.001 0.000 0.249 426 N C 0.567 176.007 175.510 -0.116 0.000 1.140 426 N CA 0.010 53.012 53.050 -0.080 0.000 0.870 426 N CB 0.329 38.773 38.487 -0.072 0.000 1.124 426 N HN 0.241 nan 8.380 nan 0.000 0.505 427 F N 1.007 120.880 119.950 -0.128 0.000 2.202 427 F HA -0.025 4.503 4.527 0.001 0.000 0.301 427 F C 2.011 177.771 175.800 -0.067 0.000 1.082 427 F CA 0.757 58.686 58.000 -0.120 0.000 1.313 427 F CB -0.460 38.471 39.000 -0.116 0.000 1.024 427 F HN -0.115 nan 8.300 nan 0.000 0.495 428 R N 0.179 120.166 120.500 -0.856 0.000 2.148 428 R HA -0.076 4.265 4.340 0.001 0.000 0.227 428 R C 0.129 176.292 176.300 -0.229 0.000 1.103 428 R CA 1.366 57.148 56.100 -0.530 0.000 0.983 428 R CB -0.499 29.413 30.300 -0.646 0.000 0.874 428 R HN 0.324 nan 8.270 nan 0.000 0.451 429 N N -0.526 118.054 118.700 -0.201 0.000 2.732 429 N HA 0.110 4.850 4.740 0.001 0.000 0.235 429 N C -2.160 173.299 175.510 -0.085 0.000 1.466 429 N CA -1.235 51.753 53.050 -0.104 0.000 0.751 429 N CB 1.153 39.587 38.487 -0.090 0.000 1.317 429 N HN -0.198 nan 8.380 nan 0.000 0.525 430 P HA -0.132 nan 4.420 nan 0.000 0.217 430 P C 0.121 177.397 177.300 -0.039 0.000 1.148 430 P CA 1.030 64.096 63.100 -0.056 0.000 0.828 430 P CB 0.524 32.197 31.700 -0.045 0.000 0.783 431 L N -0.631 120.574 121.223 -0.031 0.000 2.956 431 L HA 0.413 4.753 4.340 0.001 0.000 0.232 431 L C 0.986 177.844 176.870 -0.021 0.000 1.291 431 L CA -1.001 53.827 54.840 -0.021 0.000 1.122 431 L CB -0.524 41.526 42.059 -0.014 0.000 1.461 431 L HN -0.077 nan 8.230 nan 0.000 0.470 432 A N 0.000 122.804 122.820 -0.027 0.000 2.254 432 A HA 0.000 4.321 4.320 0.001 0.000 0.244 432 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 432 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486