REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b97_1_C 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 LAK 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 0.000 174.623 174.600 0.039 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 I N 3.034 123.627 120.570 0.038 0.000 2.379 2 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 2 I C 1.105 177.267 176.117 0.075 0.000 1.063 2 I CA -0.248 61.090 61.300 0.065 0.000 1.351 2 I CB 0.978 39.008 38.000 0.050 0.000 1.410 2 I HN 0.272 nan 8.210 nan 0.000 0.505 3 L N 5.739 127.028 121.223 0.111 0.000 2.298 3 L HA 0.212 4.551 4.340 -0.001 0.000 0.209 3 L C 0.806 177.722 176.870 0.077 0.000 1.084 3 L CA 0.576 55.466 54.840 0.083 0.000 0.816 3 L CB -0.078 42.031 42.059 0.083 0.000 0.967 3 L HN 0.543 nan 8.230 nan 0.000 0.460 4 K N 0.293 120.786 120.400 0.155 0.000 2.578 4 K HA 0.527 4.847 4.320 -0.001 0.000 0.269 4 K C -1.913 174.861 176.600 0.290 0.000 0.941 4 K CA -0.537 55.843 56.287 0.153 0.000 0.847 4 K CB 2.472 34.974 32.500 0.004 0.000 1.397 4 K HN -0.110 nan 8.250 nan 0.000 0.422 5 I N 2.992 123.691 120.570 0.215 0.000 2.569 5 I HA 0.338 4.507 4.170 -0.001 0.000 0.290 5 I C -1.166 175.086 176.117 0.224 0.000 1.088 5 I CA -0.767 60.657 61.300 0.206 0.000 1.047 5 I CB 2.085 40.144 38.000 0.097 0.000 1.237 5 I HN 0.589 nan 8.210 nan 0.000 0.421 6 H N 5.435 124.583 119.070 0.130 0.000 2.966 6 H HA 0.693 5.249 4.556 -0.001 0.000 0.347 6 H C -1.757 173.603 175.328 0.054 0.000 1.048 6 H CA -0.466 55.634 56.048 0.087 0.000 1.295 6 H CB 2.060 31.894 29.762 0.120 0.000 1.744 6 H HN 0.750 nan 8.280 nan 0.000 0.513 7 A N 4.863 127.371 122.820 -0.519 0.000 2.311 7 A HA 0.782 5.102 4.320 -0.001 0.000 0.334 7 A C -0.305 176.993 177.584 -0.477 0.000 1.139 7 A CA -0.749 51.072 52.037 -0.361 0.000 0.830 7 A CB 1.222 20.091 19.000 -0.217 0.000 1.234 7 A HN 0.877 nan 8.150 nan 0.000 0.483 8 R N 0.344 120.706 120.500 -0.229 0.000 2.781 8 R HA 0.634 4.974 4.340 -0.001 0.000 0.269 8 R C -1.193 175.033 176.300 -0.123 0.000 1.025 8 R CA -0.753 55.261 56.100 -0.143 0.000 0.914 8 R CB 1.203 31.484 30.300 -0.030 0.000 1.236 8 R HN 0.600 nan 8.270 nan 0.000 0.465 9 E N 1.776 121.902 120.200 -0.122 0.000 2.174 9 E HA 0.376 4.726 4.350 -0.001 0.000 0.282 9 E C -0.375 176.085 176.600 -0.233 0.000 0.992 9 E CA -0.717 55.562 56.400 -0.202 0.000 0.803 9 E CB 0.987 30.557 29.700 -0.218 0.000 1.090 9 E HN 0.478 nan 8.360 nan 0.000 0.396 10 I N -0.545 119.853 120.570 -0.287 0.000 3.516 10 I HA 0.604 4.773 4.170 -0.001 0.000 0.297 10 I C -1.070 174.773 176.117 -0.456 0.000 1.139 10 I CA -1.178 59.989 61.300 -0.222 0.000 1.020 10 I CB 1.302 39.277 38.000 -0.041 0.000 1.341 10 I HN 0.245 nan 8.210 nan 0.000 0.490 11 F N 1.231 121.143 119.950 -0.063 0.000 2.508 11 F HA 0.419 4.946 4.527 -0.001 0.000 0.325 11 F C -0.025 175.744 175.800 -0.052 0.000 1.090 11 F CA -0.501 57.455 58.000 -0.073 0.000 0.945 11 F CB 1.336 40.306 39.000 -0.049 0.000 1.156 11 F HN 0.586 nan 8.300 nan 0.000 0.463 12 D N -0.456 120.002 120.400 0.097 0.000 2.478 12 D HA 0.126 4.766 4.640 -0.001 0.000 0.269 12 D C 1.085 177.427 176.300 0.070 0.000 1.232 12 D CA -0.342 53.687 54.000 0.050 0.000 1.059 12 D CB 0.244 41.042 40.800 -0.003 0.000 1.104 12 D HN 0.397 nan 8.370 nan 0.000 0.566 13 S N -1.376 114.343 115.700 0.031 0.000 2.507 13 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 13 S C 1.442 176.055 174.600 0.023 0.000 0.988 13 S CA 0.349 58.564 58.200 0.024 0.000 0.944 13 S CB -0.364 62.839 63.200 0.004 0.000 0.762 13 S HN 0.489 nan 8.310 nan 0.000 0.526 14 R N 0.201 120.717 120.500 0.028 0.000 2.362 14 R HA 0.270 4.610 4.340 -0.001 0.000 0.227 14 R C 1.264 177.604 176.300 0.066 0.000 0.905 14 R CA 0.433 56.552 56.100 0.032 0.000 1.067 14 R CB 0.227 30.536 30.300 0.016 0.000 1.078 14 R HN 0.569 nan 8.270 nan 0.000 0.516 15 G N 1.282 110.144 108.800 0.104 0.000 2.141 15 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.242 15 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.242 15 G C -0.334 174.749 174.900 0.305 0.000 0.982 15 G CA -0.250 44.954 45.100 0.174 0.000 0.662 15 G HN 0.244 nan 8.290 nan 0.000 0.527 16 N N 0.971 119.773 118.700 0.170 0.000 2.456 16 N HA 0.531 5.270 4.740 -0.001 0.000 0.296 16 N C -2.719 172.694 175.510 -0.161 0.000 1.102 16 N CA -1.481 51.594 53.050 0.042 0.000 0.924 16 N CB 1.568 40.057 38.487 0.003 0.000 1.186 16 N HN 0.008 nan 8.380 nan 0.000 0.492 17 P HA 0.117 nan 4.420 nan 0.000 0.269 17 P C -0.189 176.890 177.300 -0.368 0.000 1.215 17 P CA 0.252 62.931 63.100 -0.703 0.000 0.780 17 P CB 0.693 31.892 31.700 -0.836 0.000 0.898 18 T N 0.474 114.828 114.554 -0.333 0.000 2.769 18 T HA 0.352 4.702 4.350 -0.001 0.000 0.306 18 T C -1.267 173.328 174.700 -0.176 0.000 1.400 18 T CA -0.562 61.421 62.100 -0.194 0.000 1.007 18 T CB 0.653 69.445 68.868 -0.127 0.000 1.392 18 T HN -0.042 nan 8.240 nan 0.000 0.500 19 V N 2.744 122.584 119.914 -0.123 0.000 2.583 19 V HA 0.552 4.672 4.120 -0.001 0.000 0.287 19 V C 0.253 176.292 176.094 -0.091 0.000 1.051 19 V CA -0.183 62.053 62.300 -0.106 0.000 1.010 19 V CB 1.190 32.965 31.823 -0.081 0.000 0.988 19 V HN 0.849 nan 8.190 nan 0.000 0.478 20 E N 3.578 123.725 120.200 -0.089 0.000 2.272 20 E HA 0.675 5.024 4.350 -0.001 0.000 0.269 20 E C -1.952 174.606 176.600 -0.069 0.000 0.877 20 E CA -0.555 55.805 56.400 -0.066 0.000 0.755 20 E CB 2.330 32.000 29.700 -0.049 0.000 1.192 20 E HN 0.423 nan 8.360 nan 0.000 0.422 21 V N 3.383 123.265 119.914 -0.054 0.000 2.604 21 V HA 0.359 4.479 4.120 -0.001 0.000 0.305 21 V C -0.997 175.081 176.094 -0.027 0.000 1.043 21 V CA -0.874 61.398 62.300 -0.046 0.000 0.888 21 V CB 2.010 33.806 31.823 -0.045 0.000 0.995 21 V HN 0.730 nan 8.190 nan 0.000 0.429 22 D N 3.656 124.058 120.400 0.003 0.000 2.308 22 D HA 0.614 5.253 4.640 -0.001 0.000 0.242 22 D C -0.751 175.533 176.300 -0.026 0.000 1.059 22 D CA -0.010 53.957 54.000 -0.055 0.000 0.830 22 D CB 2.131 42.956 40.800 0.041 0.000 1.161 22 D HN 0.434 nan 8.370 nan 0.000 0.494 23 L N 2.895 124.038 121.223 -0.133 0.000 2.386 23 L HA 0.600 4.940 4.340 -0.001 0.000 0.271 23 L C -1.564 175.282 176.870 -0.040 0.000 0.993 23 L CA -0.665 54.201 54.840 0.042 0.000 0.819 23 L CB 1.018 43.131 42.059 0.091 0.000 1.294 23 L HN 0.156 nan 8.230 nan 0.000 0.414 24 F N 2.045 122.087 119.950 0.153 0.000 2.508 24 F HA 0.741 5.267 4.527 -0.001 0.000 0.325 24 F C 0.513 176.411 175.800 0.162 0.000 1.090 24 F CA -0.390 57.702 58.000 0.154 0.000 0.945 24 F CB 2.331 41.370 39.000 0.065 0.000 1.156 24 F HN 0.510 nan 8.300 nan 0.000 0.463 25 T N -2.974 111.813 114.554 0.389 0.000 2.742 25 T HA 0.311 4.660 4.350 -0.001 0.000 0.282 25 T C 0.864 175.695 174.700 0.219 0.000 1.025 25 T CA -0.077 62.172 62.100 0.249 0.000 1.020 25 T CB 1.146 70.135 68.868 0.202 0.000 1.317 25 T HN 0.523 nan 8.240 nan 0.000 0.538 26 S N -0.103 115.681 115.700 0.141 0.000 2.469 26 S HA -0.062 4.408 4.470 -0.001 0.000 0.238 26 S C 1.440 176.112 174.600 0.120 0.000 0.998 26 S CA 0.305 58.569 58.200 0.107 0.000 0.957 26 S CB -0.554 62.687 63.200 0.067 0.000 0.764 26 S HN 0.610 nan 8.310 nan 0.000 0.514 27 K N 1.392 121.898 120.400 0.176 0.000 2.418 27 K HA 0.323 4.643 4.320 -0.001 0.000 0.195 27 K C 1.341 178.024 176.600 0.137 0.000 1.035 27 K CA 0.739 57.139 56.287 0.188 0.000 1.003 27 K CB -0.120 32.550 32.500 0.283 0.000 0.793 27 K HN 0.593 nan 8.250 nan 0.000 0.494 28 G N 0.970 109.844 108.800 0.122 0.000 2.250 28 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.252 28 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.252 28 G C -1.963 172.735 174.900 -0.336 0.000 1.325 28 G CA -0.619 44.425 45.100 -0.092 0.000 1.091 28 G HN 0.093 nan 8.290 nan 0.000 0.476 29 L N 0.197 121.027 121.223 -0.655 0.000 2.295 29 L HA 0.907 5.247 4.340 -0.001 0.000 0.285 29 L C -1.268 174.891 176.870 -1.185 0.000 1.035 29 L CA -1.087 53.203 54.840 -0.918 0.000 0.806 29 L CB 0.786 42.448 42.059 -0.661 0.000 1.214 29 L HN 0.448 nan 8.230 nan 0.000 0.426 30 F N 4.621 124.365 119.950 -0.344 0.000 2.507 30 F HA 0.612 5.139 4.527 -0.001 0.000 0.328 30 F C 0.054 175.743 175.800 -0.186 0.000 1.136 30 F CA -0.539 57.348 58.000 -0.188 0.000 0.930 30 F CB 1.541 40.467 39.000 -0.124 0.000 1.166 30 F HN 0.484 nan 8.300 nan 0.000 0.436 31 R N 2.282 122.773 120.500 -0.015 0.000 2.599 31 R HA 0.938 5.277 4.340 -0.001 0.000 0.295 31 R C -1.578 174.733 176.300 0.018 0.000 0.963 31 R CA -0.619 55.464 56.100 -0.028 0.000 0.883 31 R CB 1.708 31.971 30.300 -0.063 0.000 1.171 31 R HN 0.824 nan 8.270 nan 0.000 0.450 32 A N 2.276 125.094 122.820 -0.003 0.000 2.572 32 A HA 0.849 5.169 4.320 -0.001 0.000 0.295 32 A C -1.684 175.879 177.584 -0.035 0.000 1.072 32 A CA -0.482 51.548 52.037 -0.012 0.000 0.691 32 A CB 1.945 20.918 19.000 -0.045 0.000 1.291 32 A HN 0.841 nan 8.150 nan 0.000 0.404 33 A N 0.203 123.001 122.820 -0.037 0.000 2.479 33 A HA 0.797 5.116 4.320 -0.001 0.000 0.296 33 A C -1.072 176.477 177.584 -0.057 0.000 1.121 33 A CA -0.540 51.471 52.037 -0.045 0.000 0.743 33 A CB 1.389 20.373 19.000 -0.026 0.000 1.323 33 A HN 1.416 nan 8.150 nan 0.000 0.415 34 V N 2.819 122.696 119.914 -0.061 0.000 2.435 34 V HA 0.510 4.630 4.120 -0.001 0.000 0.290 34 V C -2.013 174.052 176.094 -0.047 0.000 1.030 34 V CA -1.330 60.934 62.300 -0.061 0.000 0.881 34 V CB 1.486 33.271 31.823 -0.064 0.000 0.983 34 V HN 0.878 nan 8.190 nan 0.000 0.445 35 P HA 0.346 nan 4.420 nan 0.000 0.278 35 P C -0.794 176.484 177.300 -0.036 0.000 1.266 35 P CA -0.464 62.617 63.100 -0.031 0.000 0.807 35 P CB 1.621 33.312 31.700 -0.015 0.000 1.094 36 S N -0.753 114.922 115.700 -0.042 0.000 2.614 36 S HA 0.608 5.077 4.470 -0.001 0.000 0.275 36 S C -0.190 174.385 174.600 -0.042 0.000 1.161 36 S CA -0.624 57.554 58.200 -0.036 0.000 0.969 36 S CB 0.433 63.611 63.200 -0.037 0.000 1.059 36 S HN 0.643 nan 8.310 nan 0.000 0.482 37 G N 1.885 110.672 108.800 -0.022 0.000 2.562 37 G HA2 0.615 4.574 3.960 -0.001 0.000 0.275 37 G HA3 0.615 4.574 3.960 -0.001 0.000 0.275 37 G C 0.749 175.658 174.900 0.015 0.000 1.196 37 G CA -0.051 45.043 45.100 -0.010 0.000 0.908 37 G HN 1.025 nan 8.290 nan 0.000 0.524 38 A N -0.261 122.594 122.820 0.059 0.000 1.969 38 A HA 0.327 4.647 4.320 -0.001 0.000 0.205 38 A C 1.710 179.367 177.584 0.120 0.000 1.364 38 A CA 1.107 53.204 52.037 0.100 0.000 0.756 38 A CB -0.266 18.828 19.000 0.157 0.000 0.988 38 A HN 1.173 nan 8.150 nan 0.000 0.490 39 S N 2.131 117.927 115.700 0.160 0.000 3.940 39 S HA 0.359 4.829 4.470 -0.001 0.000 0.210 39 S C 0.123 174.757 174.600 0.057 0.000 1.419 39 S CA 0.107 58.361 58.200 0.090 0.000 0.912 39 S CB -0.988 62.246 63.200 0.056 0.000 1.489 39 S HN 0.580 nan 8.310 nan 0.000 0.469 40 T N 0.230 114.810 114.554 0.043 0.000 2.761 40 T HA 0.575 4.925 4.350 -0.001 0.000 0.296 40 T C 0.779 175.485 174.700 0.009 0.000 0.934 40 T CA -0.543 61.573 62.100 0.027 0.000 1.091 40 T CB 0.890 69.771 68.868 0.021 0.000 0.896 40 T HN 0.556 nan 8.240 nan 0.000 0.515 41 G N 2.439 111.248 108.800 0.014 0.000 2.491 41 G HA2 0.348 4.308 3.960 -0.001 0.000 0.238 41 G HA3 0.348 4.308 3.960 -0.001 0.000 0.238 41 G C 1.172 176.052 174.900 -0.034 0.000 1.277 41 G CA -0.714 44.391 45.100 0.007 0.000 0.851 41 G HN 1.058 nan 8.290 nan 0.000 0.573 42 I N -1.060 119.432 120.570 -0.131 0.000 2.700 42 I HA -0.071 4.099 4.170 -0.001 0.000 0.261 42 I C 1.093 176.995 176.117 -0.358 0.000 1.219 42 I CA 0.967 62.102 61.300 -0.276 0.000 1.463 42 I CB -0.227 37.522 38.000 -0.420 0.000 1.092 42 I HN 0.487 nan 8.210 nan 0.000 0.452 43 Y N 1.788 122.090 120.300 0.002 0.000 2.457 43 Y HA 0.312 4.861 4.550 -0.001 0.000 0.263 43 Y C 0.965 176.867 175.900 0.002 0.000 1.164 43 Y CA -0.512 57.591 58.100 0.006 0.000 1.274 43 Y CB -0.123 38.344 38.460 0.012 0.000 1.097 43 Y HN 0.199 nan 8.280 nan 0.000 0.523 44 E N 1.132 121.392 120.200 0.100 0.000 2.418 44 E HA 0.259 4.609 4.350 -0.001 0.000 0.261 44 E C 0.277 176.904 176.600 0.044 0.000 1.070 44 E CA -0.196 56.243 56.400 0.065 0.000 0.931 44 E CB 0.752 30.474 29.700 0.038 0.000 0.954 44 E HN 0.279 nan 8.360 nan 0.000 0.439 45 A N 2.246 125.086 122.820 0.034 0.000 2.448 45 A HA 0.062 4.381 4.320 -0.001 0.000 0.239 45 A C -0.130 177.459 177.584 0.009 0.000 1.080 45 A CA -0.365 51.683 52.037 0.018 0.000 0.779 45 A CB 0.182 19.188 19.000 0.010 0.000 1.026 45 A HN 0.513 nan 8.150 nan 0.000 0.499 46 L N 0.730 121.954 121.223 0.001 0.000 2.477 46 L HA 0.185 4.525 4.340 -0.001 0.000 0.272 46 L C 0.657 177.530 176.870 0.005 0.000 1.157 46 L CA 0.383 55.223 54.840 0.000 0.000 0.889 46 L CB 0.315 42.370 42.059 -0.006 0.000 1.158 46 L HN 0.752 nan 8.230 nan 0.000 0.473 47 E N 5.256 125.459 120.200 0.006 0.000 2.044 47 E HA 0.181 4.530 4.350 -0.001 0.000 0.282 47 E C -0.997 175.611 176.600 0.012 0.000 1.031 47 E CA -0.854 55.549 56.400 0.005 0.000 0.824 47 E CB 0.802 30.502 29.700 -0.000 0.000 1.076 47 E HN 0.610 nan 8.360 nan 0.000 0.395 48 L N 5.951 127.189 121.223 0.025 0.000 2.385 48 L HA 0.229 4.569 4.340 -0.001 0.000 0.281 48 L C -0.607 176.281 176.870 0.030 0.000 1.106 48 L CA 0.160 55.025 54.840 0.042 0.000 0.856 48 L CB 0.135 42.245 42.059 0.086 0.000 1.186 48 L HN 0.491 nan 8.230 nan 0.000 0.453 49 R N 3.171 123.686 120.500 0.025 0.000 2.668 49 R HA 0.284 4.624 4.340 -0.001 0.000 0.279 49 R C 0.343 176.660 176.300 0.028 0.000 0.976 49 R CA -0.701 55.409 56.100 0.018 0.000 0.978 49 R CB 1.161 31.472 30.300 0.017 0.000 1.133 49 R HN 0.573 nan 8.270 nan 0.000 0.484 50 D N 1.069 121.485 120.400 0.027 0.000 2.183 50 D HA -0.074 4.566 4.640 -0.001 0.000 0.203 50 D C -0.090 176.232 176.300 0.036 0.000 0.969 50 D CA 0.628 54.648 54.000 0.032 0.000 0.842 50 D CB 0.140 40.961 40.800 0.036 0.000 0.957 50 D HN 0.458 nan 8.370 nan 0.000 0.484 51 N N 1.497 120.222 118.700 0.041 0.000 2.754 51 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 51 N C -0.785 174.748 175.510 0.038 0.000 1.093 51 N CA 0.691 53.764 53.050 0.039 0.000 0.699 51 N CB -1.204 37.303 38.487 0.032 0.000 1.016 51 N HN 0.300 nan 8.380 nan 0.000 0.552 52 D N 0.763 121.189 120.400 0.045 0.000 2.467 52 D HA 0.208 4.848 4.640 -0.001 0.000 0.220 52 D C 0.979 177.302 176.300 0.038 0.000 1.103 52 D CA -0.384 53.638 54.000 0.036 0.000 0.886 52 D CB 0.513 41.335 40.800 0.036 0.000 1.025 52 D HN 0.093 nan 8.370 nan 0.000 0.514 53 K N 0.881 121.300 120.400 0.031 0.000 2.442 53 K HA -0.133 4.187 4.320 -0.001 0.000 0.200 53 K C 1.676 178.287 176.600 0.018 0.000 1.045 53 K CA 1.515 57.819 56.287 0.029 0.000 0.937 53 K CB 0.056 32.571 32.500 0.025 0.000 0.757 53 K HN 0.488 nan 8.250 nan 0.000 0.474 54 T N -2.177 112.381 114.554 0.007 0.000 3.081 54 T HA 0.023 4.372 4.350 -0.001 0.000 0.255 54 T C 0.717 175.390 174.700 -0.044 0.000 1.113 54 T CA -0.183 61.909 62.100 -0.014 0.000 1.082 54 T CB 0.164 69.023 68.868 -0.015 0.000 0.939 54 T HN -0.000 nan 8.240 nan 0.000 0.506 55 R N -0.131 120.351 120.500 -0.030 0.000 2.388 55 R HA 0.391 4.731 4.340 -0.001 0.000 0.314 55 R C -0.980 175.331 176.300 0.018 0.000 0.959 55 R CA -0.844 55.198 56.100 -0.097 0.000 0.851 55 R CB 0.237 30.517 30.300 -0.035 0.000 1.168 55 R HN 0.367 nan 8.270 nan 0.000 0.472 56 Y N 4.977 125.306 120.300 0.048 0.000 3.825 56 Y HA -0.354 4.196 4.550 -0.001 0.000 0.221 56 Y C 0.447 176.374 175.900 0.045 0.000 1.195 56 Y CA 0.881 59.016 58.100 0.059 0.000 1.699 56 Y CB -1.041 37.450 38.460 0.052 0.000 1.531 56 Y HN 0.752 nan 8.280 nan 0.000 0.640 57 M N -2.081 117.592 119.600 0.122 0.000 2.682 57 M HA -0.318 4.162 4.480 -0.001 0.000 0.196 57 M C 1.227 177.581 176.300 0.090 0.000 0.542 57 M CA 1.667 57.021 55.300 0.091 0.000 0.593 57 M CB -2.204 30.452 32.600 0.094 0.000 2.183 57 M HN 1.368 nan 8.290 nan 0.000 0.663 58 G N 0.109 108.971 108.800 0.103 0.000 2.157 58 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.239 58 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.239 58 G C 0.454 175.406 174.900 0.086 0.000 0.982 58 G CA 0.533 45.683 45.100 0.084 0.000 0.650 58 G HN 0.558 nan 8.290 nan 0.000 0.527 59 K N 0.769 121.239 120.400 0.116 0.000 2.493 59 K HA 0.386 4.706 4.320 -0.001 0.000 0.207 59 K C 1.492 178.092 176.600 0.000 0.000 1.033 59 K CA 0.112 56.433 56.287 0.057 0.000 1.161 59 K CB 0.763 33.290 32.500 0.045 0.000 0.873 59 K HN 0.388 nan 8.250 nan 0.000 0.491 60 G N 0.674 109.515 108.800 0.069 0.000 2.636 60 G HA2 0.191 4.150 3.960 -0.001 0.000 0.246 60 G HA3 0.191 4.150 3.960 -0.001 0.000 0.246 60 G C 0.597 175.466 174.900 -0.051 0.000 1.216 60 G CA -0.402 44.702 45.100 0.007 0.000 0.854 60 G HN 0.124 nan 8.290 nan 0.000 0.572 61 V N -1.429 118.424 119.914 -0.101 0.000 3.111 61 V HA 0.210 4.329 4.120 -0.001 0.000 0.343 61 V C 1.704 177.755 176.094 -0.072 0.000 1.417 61 V CA 0.541 62.793 62.300 -0.081 0.000 1.142 61 V CB -0.174 31.582 31.823 -0.113 0.000 1.114 61 V HN 0.805 nan 8.190 nan 0.000 0.520 62 S N 0.548 116.214 115.700 -0.056 0.000 2.419 62 S HA -0.181 4.289 4.470 -0.001 0.000 0.233 62 S C 1.754 176.303 174.600 -0.084 0.000 1.016 62 S CA 1.559 59.724 58.200 -0.059 0.000 0.974 62 S CB -0.400 62.784 63.200 -0.027 0.000 0.786 62 S HN 0.696 nan 8.310 nan 0.000 0.492 63 K N 1.625 121.979 120.400 -0.077 0.000 2.001 63 K HA 0.125 4.444 4.320 -0.001 0.000 0.208 63 K C 2.655 179.160 176.600 -0.158 0.000 1.048 63 K CA 1.138 57.334 56.287 -0.152 0.000 0.932 63 K CB -0.610 31.852 32.500 -0.063 0.000 0.715 63 K HN 0.453 nan 8.250 nan 0.000 0.437 64 A N 1.059 123.889 122.820 0.017 0.000 1.883 64 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 64 A C 2.372 179.963 177.584 0.010 0.000 1.186 64 A CA 1.630 53.732 52.037 0.108 0.000 0.624 64 A CB -0.819 18.216 19.000 0.058 0.000 0.822 64 A HN 0.092 nan 8.150 nan 0.000 0.444 65 V N 0.003 119.880 119.914 -0.062 0.000 2.407 65 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 65 V C 2.538 178.562 176.094 -0.117 0.000 1.055 65 V CA 2.357 64.596 62.300 -0.101 0.000 1.049 65 V CB -0.618 31.135 31.823 -0.118 0.000 0.662 65 V HN 0.804 nan 8.190 nan 0.000 0.455 66 E N -0.948 119.167 120.200 -0.143 0.000 2.107 66 E HA -0.236 4.114 4.350 -0.001 0.000 0.191 66 E C 2.231 178.737 176.600 -0.157 0.000 0.982 66 E CA 0.996 57.300 56.400 -0.161 0.000 0.809 66 E CB -0.095 29.485 29.700 -0.201 0.000 0.756 66 E HN 0.677 nan 8.360 nan 0.000 0.459 67 H N 0.474 119.496 119.070 -0.080 0.000 2.387 67 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 67 H C 2.251 177.405 175.328 -0.290 0.000 1.099 67 H CA 1.493 57.446 56.048 -0.158 0.000 1.315 67 H CB -0.136 29.577 29.762 -0.082 0.000 1.380 67 H HN 0.309 nan 8.280 nan 0.000 0.513 68 I N 0.659 121.170 120.570 -0.098 0.000 2.193 68 I HA -0.237 3.933 4.170 -0.001 0.000 0.240 68 I C 2.161 178.207 176.117 -0.119 0.000 1.084 68 I CA 0.870 62.083 61.300 -0.145 0.000 1.365 68 I CB -0.181 37.752 38.000 -0.112 0.000 1.064 68 I HN 0.140 nan 8.210 nan 0.000 0.410 69 N N 1.157 119.796 118.700 -0.101 0.000 2.120 69 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 69 N C 1.736 177.223 175.510 -0.039 0.000 1.024 69 N CA 1.350 54.365 53.050 -0.059 0.000 0.852 69 N CB -0.175 38.278 38.487 -0.056 0.000 1.003 69 N HN 0.387 nan 8.380 nan 0.000 0.424 70 K N -0.544 119.823 120.400 -0.054 0.000 2.211 70 K HA 0.119 4.439 4.320 -0.001 0.000 0.201 70 K C 1.276 177.849 176.600 -0.044 0.000 1.052 70 K CA 0.856 57.121 56.287 -0.035 0.000 0.973 70 K CB 0.362 32.846 32.500 -0.027 0.000 0.766 70 K HN 0.141 nan 8.250 nan 0.000 0.466 71 T N 0.677 115.173 114.554 -0.096 0.000 3.151 71 T HA 0.167 4.516 4.350 -0.001 0.000 0.239 71 T C 1.931 176.515 174.700 -0.193 0.000 0.979 71 T CA 0.059 62.078 62.100 -0.135 0.000 1.194 71 T CB 0.038 68.792 68.868 -0.189 0.000 0.982 71 T HN -0.041 nan 8.240 nan 0.000 0.428 72 I N 2.092 122.468 120.570 -0.323 0.000 2.179 72 I HA -0.120 4.050 4.170 -0.001 0.000 0.242 72 I C 2.970 179.021 176.117 -0.111 0.000 1.088 72 I CA 1.174 62.324 61.300 -0.250 0.000 1.357 72 I CB -0.511 37.309 38.000 -0.300 0.000 1.051 72 I HN 0.212 nan 8.210 nan 0.000 0.409 73 A N 1.913 124.682 122.820 -0.086 0.000 1.859 73 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 73 A C 0.262 177.839 177.584 -0.012 0.000 1.198 73 A CA 2.173 54.193 52.037 -0.028 0.000 0.629 73 A CB -2.185 16.812 19.000 -0.005 0.000 0.830 73 A HN 0.300 nan 8.150 nan 0.000 0.446 74 P HA -0.165 nan 4.420 nan 0.000 0.216 74 P C 1.596 178.894 177.300 -0.003 0.000 1.150 74 P CA 2.050 65.147 63.100 -0.005 0.000 0.837 74 P CB -0.202 31.495 31.700 -0.006 0.000 0.786 75 A N 0.579 123.392 122.820 -0.011 0.000 1.858 75 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 75 A C 2.498 180.085 177.584 0.004 0.000 1.190 75 A CA 1.560 53.596 52.037 -0.001 0.000 0.617 75 A CB -1.575 17.425 19.000 -0.000 0.000 0.827 75 A HN 0.121 nan 8.150 nan 0.000 0.443 76 L N -0.423 120.799 121.223 -0.001 0.000 2.093 76 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 76 L C 2.459 179.337 176.870 0.014 0.000 1.085 76 L CA 0.920 55.764 54.840 0.007 0.000 0.755 76 L CB -0.641 41.421 42.059 0.005 0.000 0.904 76 L HN 0.241 nan 8.230 nan 0.000 0.435 77 V N -0.898 119.025 119.914 0.016 0.000 2.427 77 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 77 V C 2.565 178.668 176.094 0.015 0.000 1.051 77 V CA 1.736 64.049 62.300 0.021 0.000 1.048 77 V CB -0.162 31.675 31.823 0.023 0.000 0.666 77 V HN 0.354 nan 8.190 nan 0.000 0.456 78 S N -0.069 115.637 115.700 0.011 0.000 2.345 78 S HA -0.152 4.317 4.470 -0.001 0.000 0.220 78 S C 1.960 176.566 174.600 0.010 0.000 1.031 78 S CA 1.094 59.300 58.200 0.009 0.000 0.996 78 S CB -0.276 62.929 63.200 0.008 0.000 0.882 78 S HN 0.490 nan 8.310 nan 0.000 0.445 79 K N 1.317 121.723 120.400 0.010 0.000 2.360 79 K HA 0.010 4.330 4.320 -0.001 0.000 0.201 79 K C 0.107 176.713 176.600 0.009 0.000 1.046 79 K CA 0.452 56.745 56.287 0.010 0.000 0.945 79 K CB -0.347 32.159 32.500 0.011 0.000 0.750 79 K HN 0.385 nan 8.250 nan 0.000 0.464 80 K N 0.789 121.195 120.400 0.011 0.000 3.419 80 K HA -0.169 4.151 4.320 -0.001 0.000 0.272 80 K C -0.684 175.921 176.600 0.009 0.000 0.973 80 K CA 0.139 56.432 56.287 0.011 0.000 0.749 80 K CB -1.775 30.730 32.500 0.009 0.000 1.403 80 K HN 0.134 nan 8.250 nan 0.000 0.456 81 L N 0.784 122.012 121.223 0.009 0.000 2.326 81 L HA 0.188 4.528 4.340 -0.001 0.000 0.278 81 L C 0.744 177.615 176.870 0.002 0.000 1.092 81 L CA -0.723 54.120 54.840 0.006 0.000 0.810 81 L CB 0.852 42.915 42.059 0.006 0.000 1.153 81 L HN 0.211 nan 8.230 nan 0.000 0.439 82 N N 0.701 119.399 118.700 -0.002 0.000 2.497 82 N HA 0.100 4.839 4.740 -0.001 0.000 0.271 82 N C 0.951 176.449 175.510 -0.020 0.000 1.142 82 N CA -0.423 52.620 53.050 -0.011 0.000 0.965 82 N CB 1.442 39.922 38.487 -0.011 0.000 1.077 82 N HN 0.447 nan 8.380 nan 0.000 0.462 83 V N 0.776 120.665 119.914 -0.042 0.000 2.867 83 V HA -0.181 3.939 4.120 -0.001 0.000 0.260 83 V C 1.790 177.853 176.094 -0.051 0.000 1.099 83 V CA 2.019 64.279 62.300 -0.066 0.000 1.122 83 V CB -1.701 30.038 31.823 -0.139 0.000 0.708 83 V HN 0.863 nan 8.190 nan 0.000 0.490 84 T N -1.497 113.032 114.554 -0.042 0.000 3.085 84 T HA 0.016 4.366 4.350 -0.001 0.000 0.263 84 T C 0.933 175.669 174.700 0.060 0.000 1.127 84 T CA 0.751 62.859 62.100 0.013 0.000 1.103 84 T CB -0.600 68.266 68.868 -0.003 0.000 0.921 84 T HN 0.701 nan 8.240 nan 0.000 0.510 85 E N 1.454 121.670 120.200 0.025 0.000 2.261 85 E HA 0.149 4.499 4.350 -0.001 0.000 0.308 85 E C 1.073 177.686 176.600 0.022 0.000 1.400 85 E CA -0.399 56.014 56.400 0.022 0.000 1.542 85 E CB 0.436 30.142 29.700 0.009 0.000 1.369 85 E HN 0.351 nan 8.360 nan 0.000 0.493 86 Q N 1.626 121.448 119.800 0.036 0.000 2.077 86 Q HA -0.280 4.060 4.340 -0.001 0.000 0.206 86 Q C 1.848 177.853 176.000 0.010 0.000 0.989 86 Q CA 1.992 57.812 55.803 0.028 0.000 0.853 86 Q CB 0.084 28.838 28.738 0.027 0.000 0.907 86 Q HN 0.518 nan 8.270 nan 0.000 0.418 87 E N -0.465 119.736 120.200 0.002 0.000 2.077 87 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 87 E C 1.776 178.376 176.600 -0.000 0.000 0.989 87 E CA 1.181 57.580 56.400 -0.003 0.000 0.800 87 E CB 0.007 29.702 29.700 -0.009 0.000 0.746 87 E HN 0.284 nan 8.360 nan 0.000 0.452 88 K N 0.142 120.544 120.400 0.002 0.000 2.057 88 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 88 K C 2.212 178.816 176.600 0.007 0.000 1.049 88 K CA 1.510 57.799 56.287 0.003 0.000 0.931 88 K CB -0.147 32.355 32.500 0.004 0.000 0.714 88 K HN 0.248 nan 8.250 nan 0.000 0.440 89 I N 1.266 121.841 120.570 0.007 0.000 2.202 89 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 89 I C 1.823 177.947 176.117 0.011 0.000 1.091 89 I CA 1.144 62.449 61.300 0.009 0.000 1.368 89 I CB -0.264 37.740 38.000 0.006 0.000 1.058 89 I HN 0.128 nan 8.210 nan 0.000 0.410 90 D N 1.156 121.560 120.400 0.007 0.000 2.097 90 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 90 D C 2.173 178.480 176.300 0.011 0.000 0.989 90 D CA 1.240 55.244 54.000 0.007 0.000 0.827 90 D CB -0.187 40.613 40.800 -0.000 0.000 0.966 90 D HN 0.280 nan 8.370 nan 0.000 0.456 91 K N 0.450 120.854 120.400 0.006 0.000 2.103 91 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 91 K C 2.267 178.875 176.600 0.014 0.000 1.048 91 K CA 0.370 56.660 56.287 0.005 0.000 0.930 91 K CB -0.200 32.300 32.500 0.000 0.000 0.716 91 K HN 0.155 nan 8.250 nan 0.000 0.444 92 L N 0.804 122.039 121.223 0.020 0.000 2.012 92 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 92 L C 2.390 179.293 176.870 0.055 0.000 1.073 92 L CA 1.448 56.306 54.840 0.031 0.000 0.748 92 L CB -0.143 41.932 42.059 0.028 0.000 0.891 92 L HN 0.333 nan 8.230 nan 0.000 0.431 93 M N -0.833 118.805 119.600 0.063 0.000 2.159 93 M HA -0.243 4.236 4.480 -0.001 0.000 0.263 93 M C 2.168 178.534 176.300 0.110 0.000 1.063 93 M CA 1.669 57.040 55.300 0.118 0.000 1.110 93 M CB -0.316 32.341 32.600 0.094 0.000 1.374 93 M HN 0.262 nan 8.290 nan 0.000 0.411 94 I N 0.023 120.621 120.570 0.046 0.000 2.315 94 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 94 I C 2.137 178.243 176.117 -0.018 0.000 1.117 94 I CA 1.304 62.608 61.300 0.006 0.000 1.404 94 I CB -0.298 37.700 38.000 -0.005 0.000 1.071 94 I HN 0.347 nan 8.210 nan 0.000 0.419 95 E N 0.545 120.746 120.200 0.002 0.000 2.046 95 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 95 E C 2.319 178.910 176.600 -0.014 0.000 0.982 95 E CA 1.211 57.605 56.400 -0.009 0.000 0.800 95 E CB -0.094 29.610 29.700 0.006 0.000 0.756 95 E HN 0.414 nan 8.360 nan 0.000 0.449 96 M N 0.748 120.376 119.600 0.046 0.000 2.108 96 M HA -0.217 4.263 4.480 -0.001 0.000 0.261 96 M C 2.022 178.243 176.300 -0.131 0.000 1.066 96 M CA 1.664 57.023 55.300 0.099 0.000 1.107 96 M CB -0.255 32.538 32.600 0.323 0.000 1.356 96 M HN 0.063 nan 8.290 nan 0.000 0.406 97 D N -0.574 119.644 120.400 -0.303 0.000 2.097 97 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 97 D C 1.502 177.559 176.300 -0.405 0.000 0.984 97 D CA 2.101 55.656 54.000 -0.743 0.000 0.826 97 D CB -0.112 40.386 40.800 -0.502 0.000 0.973 97 D HN 0.456 nan 8.370 nan 0.000 0.460 98 G N -0.318 108.352 108.800 -0.216 0.000 2.196 98 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.268 98 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.268 98 G C 0.534 175.357 174.900 -0.128 0.000 0.975 98 G CA 1.281 46.296 45.100 -0.142 0.000 0.648 98 G HN 0.763 nan 8.290 nan 0.000 0.538 99 T N -3.112 111.352 114.554 -0.150 0.000 2.952 99 T HA 0.695 5.044 4.350 -0.001 0.000 0.286 99 T C 0.925 175.577 174.700 -0.080 0.000 1.024 99 T CA 0.389 62.423 62.100 -0.110 0.000 1.029 99 T CB 2.277 71.070 68.868 -0.125 0.000 1.094 99 T HN 0.095 nan 8.240 nan 0.000 0.515 100 E N 1.098 121.265 120.200 -0.055 0.000 2.106 100 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 100 E C 0.887 177.470 176.600 -0.027 0.000 0.984 100 E CA 1.600 57.979 56.400 -0.035 0.000 0.806 100 E CB -0.333 29.355 29.700 -0.019 0.000 0.750 100 E HN 0.772 nan 8.360 nan 0.000 0.458 101 N N -0.082 118.600 118.700 -0.031 0.000 2.328 101 N HA 0.190 4.929 4.740 -0.001 0.000 0.247 101 N C -1.068 174.420 175.510 -0.037 0.000 1.165 101 N CA -0.088 52.950 53.050 -0.020 0.000 0.873 101 N CB 0.528 39.013 38.487 -0.002 0.000 1.125 101 N HN 0.006 nan 8.380 nan 0.000 0.513 102 K N -0.210 120.151 120.400 -0.065 0.000 3.148 102 K HA -0.185 4.135 4.320 -0.001 0.000 0.267 102 K C 0.337 176.881 176.600 -0.093 0.000 0.996 102 K CA 0.718 56.952 56.287 -0.089 0.000 0.737 102 K CB -1.880 30.596 32.500 -0.040 0.000 1.308 102 K HN 0.433 nan 8.250 nan 0.000 0.470 103 S N -1.054 114.582 115.700 -0.108 0.000 2.593 103 S HA -0.034 4.436 4.470 -0.001 0.000 0.217 103 S C 1.568 176.088 174.600 -0.134 0.000 0.966 103 S CA 0.513 58.660 58.200 -0.088 0.000 0.914 103 S CB 0.397 63.560 63.200 -0.062 0.000 0.776 103 S HN 0.485 nan 8.310 nan 0.000 0.523 104 K N 1.062 121.305 120.400 -0.261 0.000 2.063 104 K HA 0.222 4.542 4.320 -0.001 0.000 0.204 104 K C 1.288 177.617 176.600 -0.452 0.000 1.039 104 K CA 0.963 57.022 56.287 -0.380 0.000 0.957 104 K CB -0.180 31.956 32.500 -0.608 0.000 0.764 104 K HN 0.454 nan 8.250 nan 0.000 0.447 105 F N 0.385 120.106 119.950 -0.383 0.000 2.619 105 F HA 0.259 4.785 4.527 -0.001 0.000 0.293 105 F C 0.879 176.586 175.800 -0.156 0.000 1.119 105 F CA -0.074 57.628 58.000 -0.496 0.000 1.445 105 F CB 0.836 39.692 39.000 -0.241 0.000 1.119 105 F HN 0.287 nan 8.300 nan 0.000 0.573 106 G N 0.473 109.302 108.800 0.049 0.000 2.788 106 G HA2 0.033 3.992 3.960 -0.001 0.000 0.686 106 G HA3 0.033 3.992 3.960 -0.001 0.000 0.686 106 G C 0.350 175.280 174.900 0.052 0.000 1.147 106 G CA -0.639 44.492 45.100 0.053 0.000 0.755 106 G HN 0.293 nan 8.290 nan 0.000 0.634 107 A N 1.577 124.410 122.820 0.022 0.000 1.969 107 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 107 A C 2.295 179.886 177.584 0.010 0.000 1.169 107 A CA 2.193 54.238 52.037 0.014 0.000 0.635 107 A CB -0.430 18.572 19.000 0.003 0.000 0.810 107 A HN 1.587 nan 8.150 nan 0.000 0.445 108 N N 0.956 119.662 118.700 0.010 0.000 2.309 108 N HA -0.007 4.732 4.740 -0.001 0.000 0.182 108 N C 1.506 177.012 175.510 -0.005 0.000 1.018 108 N CA 1.582 54.627 53.050 -0.008 0.000 0.876 108 N CB -0.676 37.802 38.487 -0.016 0.000 0.972 108 N HN 0.374 nan 8.380 nan 0.000 0.434 109 A N 1.351 124.189 122.820 0.030 0.000 1.874 109 A HA 0.158 4.478 4.320 -0.001 0.000 0.214 109 A C 2.384 179.974 177.584 0.010 0.000 1.189 109 A CA 0.574 52.627 52.037 0.026 0.000 0.615 109 A CB -0.560 18.491 19.000 0.086 0.000 0.830 109 A HN 0.215 nan 8.150 nan 0.000 0.443 110 I N -0.665 119.933 120.570 0.046 0.000 2.179 110 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 110 I C 2.438 178.547 176.117 -0.012 0.000 1.088 110 I CA 1.177 62.500 61.300 0.038 0.000 1.357 110 I CB -0.269 37.775 38.000 0.073 0.000 1.051 110 I HN 0.372 nan 8.210 nan 0.000 0.409 111 L N 1.318 122.523 121.223 -0.029 0.000 2.042 111 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 111 L C 2.360 179.169 176.870 -0.102 0.000 1.076 111 L CA 2.233 57.029 54.840 -0.072 0.000 0.749 111 L CB -1.295 40.719 42.059 -0.075 0.000 0.893 111 L HN 0.210 nan 8.230 nan 0.000 0.432 112 G N -0.998 107.754 108.800 -0.080 0.000 2.476 112 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 112 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 112 G C 1.526 176.378 174.900 -0.081 0.000 1.164 112 G CA 1.327 46.376 45.100 -0.086 0.000 0.768 112 G HN 0.356 nan 8.290 nan 0.000 0.560 113 V N 0.488 120.366 119.914 -0.061 0.000 2.358 113 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 113 V C 2.988 179.050 176.094 -0.053 0.000 1.047 113 V CA 2.117 64.389 62.300 -0.047 0.000 1.035 113 V CB -0.410 31.391 31.823 -0.037 0.000 0.658 113 V HN 0.473 nan 8.190 nan 0.000 0.452 114 S N -0.286 115.375 115.700 -0.065 0.000 2.374 114 S HA -0.188 4.282 4.470 -0.001 0.000 0.227 114 S C 1.936 176.466 174.600 -0.117 0.000 1.037 114 S CA 1.835 59.992 58.200 -0.072 0.000 1.024 114 S CB -0.334 62.821 63.200 -0.076 0.000 0.861 114 S HN 0.501 nan 8.310 nan 0.000 0.456 115 L N 0.755 121.853 121.223 -0.208 0.000 2.056 115 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 115 L C 2.917 179.718 176.870 -0.116 0.000 1.078 115 L CA 1.233 55.866 54.840 -0.346 0.000 0.749 115 L CB -0.685 41.089 42.059 -0.475 0.000 0.901 115 L HN 0.401 nan 8.230 nan 0.000 0.433 116 A N -0.451 122.331 122.820 -0.063 0.000 1.930 116 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 116 A C 2.336 179.915 177.584 -0.009 0.000 1.175 116 A CA 1.498 53.539 52.037 0.007 0.000 0.627 116 A CB -0.719 18.287 19.000 0.009 0.000 0.815 116 A HN 0.187 nan 8.150 nan 0.000 0.443 117 V N -1.144 118.753 119.914 -0.028 0.000 2.295 117 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 117 V C 2.666 178.736 176.094 -0.039 0.000 1.049 117 V CA 1.959 64.233 62.300 -0.045 0.000 1.024 117 V CB -0.998 30.813 31.823 -0.020 0.000 0.648 117 V HN 0.782 nan 8.190 nan 0.000 0.447 118 C N 0.168 119.497 119.300 0.047 0.000 2.429 118 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 118 C C 2.842 177.907 174.990 0.125 0.000 1.262 118 C CA 1.403 60.528 59.018 0.178 0.000 1.733 118 C CB -1.025 26.903 27.740 0.313 0.000 2.010 118 C HN 0.557 nan 8.230 nan 0.000 0.483 119 K N 0.573 121.025 120.400 0.087 0.000 2.057 119 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 119 K C 2.277 178.665 176.600 -0.352 0.000 1.050 119 K CA 1.527 57.829 56.287 0.026 0.000 0.935 119 K CB -0.344 32.263 32.500 0.179 0.000 0.715 119 K HN 0.553 nan 8.250 nan 0.000 0.439 120 A N 1.372 123.771 122.820 -0.702 0.000 1.898 120 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 120 A C 2.443 179.569 177.584 -0.763 0.000 1.181 120 A CA 1.809 52.962 52.037 -1.474 0.000 0.620 120 A CB -1.203 17.133 19.000 -1.106 0.000 0.819 120 A HN 0.414 nan 8.150 nan 0.000 0.442 121 G N -0.285 108.227 108.800 -0.481 0.000 2.469 121 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.219 121 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.219 121 G C 1.745 176.168 174.900 -0.796 0.000 1.150 121 G CA 1.664 46.464 45.100 -0.499 0.000 0.763 121 G HN 0.805 nan 8.290 nan 0.000 0.561 122 A N 0.014 122.335 122.820 -0.831 0.000 1.877 122 A HA 0.077 4.397 4.320 -0.001 0.000 0.216 122 A C 2.605 179.993 177.584 -0.326 0.000 1.186 122 A CA 1.861 53.538 52.037 -0.601 0.000 0.620 122 A CB -0.741 18.101 19.000 -0.264 0.000 0.822 122 A HN 0.277 nan 8.150 nan 0.000 0.443 123 V N 0.151 119.911 119.914 -0.257 0.000 2.490 123 V HA -0.239 3.881 4.120 -0.001 0.000 0.250 123 V C 2.558 178.584 176.094 -0.112 0.000 1.061 123 V CA 2.402 64.642 62.300 -0.101 0.000 1.064 123 V CB -0.671 31.218 31.823 0.110 0.000 0.670 123 V HN 0.769 nan 8.190 nan 0.000 0.461 124 E N 0.682 120.759 120.200 -0.205 0.000 2.153 124 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 124 E C 2.012 178.539 176.600 -0.121 0.000 0.988 124 E CA 1.435 57.747 56.400 -0.146 0.000 0.811 124 E CB -0.143 29.443 29.700 -0.190 0.000 0.746 124 E HN 0.532 nan 8.360 nan 0.000 0.466 125 K N -1.181 119.119 120.400 -0.167 0.000 2.444 125 K HA 0.167 4.486 4.320 -0.001 0.000 0.193 125 K C 0.777 177.327 176.600 -0.084 0.000 1.024 125 K CA 0.455 56.672 56.287 -0.116 0.000 1.077 125 K CB 0.414 32.835 32.500 -0.131 0.000 0.833 125 K HN 0.268 nan 8.250 nan 0.000 0.517 126 G N 1.388 110.138 108.800 -0.083 0.000 2.198 126 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 126 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 126 G C -0.221 174.638 174.900 -0.069 0.000 1.025 126 G CA 0.261 45.327 45.100 -0.056 0.000 0.769 126 G HN 0.206 nan 8.290 nan 0.000 0.507 127 V N 0.147 120.000 119.914 -0.102 0.000 2.823 127 V HA 0.723 4.843 4.120 -0.001 0.000 0.312 127 V C -1.999 173.982 176.094 -0.189 0.000 1.072 127 V CA -2.005 60.220 62.300 -0.125 0.000 0.937 127 V CB 2.319 34.082 31.823 -0.099 0.000 1.013 127 V HN 0.082 nan 8.190 nan 0.000 0.430 128 P HA 0.086 nan 4.420 nan 0.000 0.269 128 P C 0.549 177.581 177.300 -0.448 0.000 1.215 128 P CA -0.115 62.715 63.100 -0.451 0.000 0.780 128 P CB 0.556 31.729 31.700 -0.878 0.000 0.898 129 L N 3.543 124.585 121.223 -0.301 0.000 2.079 129 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 129 L C 2.076 178.846 176.870 -0.167 0.000 1.081 129 L CA 1.915 56.658 54.840 -0.161 0.000 0.752 129 L CB -1.544 40.456 42.059 -0.097 0.000 0.896 129 L HN 0.478 nan 8.230 nan 0.000 0.433 130 Y N -1.310 118.941 120.300 -0.081 0.000 2.274 130 Y HA -0.127 4.422 4.550 -0.001 0.000 0.290 130 Y C 2.561 178.426 175.900 -0.058 0.000 1.145 130 Y CA 1.287 59.326 58.100 -0.102 0.000 1.203 130 Y CB -1.118 37.280 38.460 -0.104 0.000 0.984 130 Y HN 0.142 nan 8.280 nan 0.000 0.533 131 R N 0.128 120.487 120.500 -0.234 0.000 2.090 131 R HA -0.133 4.207 4.340 -0.001 0.000 0.228 131 R C 2.113 178.408 176.300 -0.007 0.000 1.110 131 R CA 1.794 57.856 56.100 -0.063 0.000 0.973 131 R CB -1.184 29.007 30.300 -0.183 0.000 0.869 131 R HN 0.573 nan 8.270 nan 0.000 0.440 132 H N 0.034 119.023 119.070 -0.135 0.000 2.357 132 H HA 0.021 4.577 4.556 -0.001 0.000 0.301 132 H C 1.607 176.902 175.328 -0.055 0.000 1.082 132 H CA 1.955 57.949 56.048 -0.090 0.000 1.342 132 H CB -0.027 29.674 29.762 -0.103 0.000 1.389 132 H HN 0.125 nan 8.280 nan 0.000 0.511 133 I N 0.688 121.182 120.570 -0.127 0.000 2.226 133 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 133 I C 2.643 178.693 176.117 -0.112 0.000 1.100 133 I CA 1.317 62.519 61.300 -0.164 0.000 1.374 133 I CB -1.666 36.263 38.000 -0.117 0.000 1.057 133 I HN 0.414 nan 8.210 nan 0.000 0.413 134 A N 0.723 123.516 122.820 -0.045 0.000 1.908 134 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 134 A C 1.987 179.547 177.584 -0.040 0.000 1.181 134 A CA 2.019 54.044 52.037 -0.020 0.000 0.627 134 A CB -0.599 18.419 19.000 0.030 0.000 0.818 134 A HN 0.383 nan 8.150 nan 0.000 0.445 135 D N 0.195 120.565 120.400 -0.051 0.000 2.084 135 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 135 D C 1.973 178.223 176.300 -0.083 0.000 0.990 135 D CA 1.174 55.146 54.000 -0.047 0.000 0.826 135 D CB -0.522 40.269 40.800 -0.016 0.000 0.971 135 D HN 0.441 nan 8.370 nan 0.000 0.453 136 L N 0.578 121.702 121.223 -0.166 0.000 2.127 136 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 136 L C 2.246 179.060 176.870 -0.093 0.000 1.089 136 L CA 1.182 55.926 54.840 -0.161 0.000 0.757 136 L CB -0.330 41.574 42.059 -0.259 0.000 0.899 136 L HN -0.007 nan 8.230 nan 0.000 0.434 137 A N -0.843 121.929 122.820 -0.079 0.000 2.218 137 A HA 0.317 4.636 4.320 -0.001 0.000 0.209 137 A C 1.642 179.202 177.584 -0.039 0.000 1.168 137 A CA 0.657 52.664 52.037 -0.051 0.000 0.804 137 A CB -0.183 18.791 19.000 -0.043 0.000 0.834 137 A HN 0.498 nan 8.150 nan 0.000 0.482 138 G N -0.302 108.476 108.800 -0.038 0.000 2.160 138 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 138 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 138 G C -0.269 174.619 174.900 -0.020 0.000 1.022 138 G CA 0.188 45.272 45.100 -0.027 0.000 0.741 138 G HN 0.645 nan 8.290 nan 0.000 0.508 139 N N -0.063 118.627 118.700 -0.018 0.000 2.430 139 N HA 0.510 5.250 4.740 -0.001 0.000 0.292 139 N C 1.173 176.682 175.510 -0.002 0.000 1.051 139 N CA -0.066 52.978 53.050 -0.010 0.000 0.917 139 N CB 1.214 39.695 38.487 -0.010 0.000 1.164 139 N HN 0.246 nan 8.380 nan 0.000 0.484 140 S N 0.365 116.065 115.700 0.000 0.000 2.556 140 S HA 0.174 4.644 4.470 -0.001 0.000 0.216 140 S C 0.345 174.953 174.600 0.013 0.000 0.970 140 S CA -0.002 58.202 58.200 0.007 0.000 0.912 140 S CB 0.235 63.438 63.200 0.003 0.000 0.790 140 S HN 0.572 nan 8.310 nan 0.000 0.504 141 E N -0.314 119.892 120.200 0.010 0.000 2.410 141 E HA 0.729 5.078 4.350 -0.001 0.000 0.269 141 E C -1.847 174.760 176.600 0.011 0.000 0.937 141 E CA -0.920 55.487 56.400 0.012 0.000 0.793 141 E CB 2.595 32.296 29.700 0.003 0.000 1.314 141 E HN 0.034 nan 8.360 nan 0.000 0.447 142 V N 1.839 121.754 119.914 0.002 0.000 2.888 142 V HA 0.549 4.669 4.120 -0.001 0.000 0.309 142 V C -1.505 174.559 176.094 -0.051 0.000 1.114 142 V CA -0.591 61.696 62.300 -0.022 0.000 0.940 142 V CB 2.002 33.821 31.823 -0.006 0.000 1.021 142 V HN 0.562 nan 8.190 nan 0.000 0.426 143 I N 3.538 124.067 120.570 -0.068 0.000 2.827 143 I HA 0.590 4.759 4.170 -0.001 0.000 0.298 143 I C -1.559 174.519 176.117 -0.065 0.000 1.235 143 I CA -0.628 60.640 61.300 -0.053 0.000 1.021 143 I CB 1.855 39.834 38.000 -0.034 0.000 1.259 143 I HN 0.318 nan 8.210 nan 0.000 0.427 144 L N 6.216 127.434 121.223 -0.008 0.000 2.367 144 L HA 0.482 4.822 4.340 -0.001 0.000 0.275 144 L C -2.069 174.850 176.870 0.083 0.000 1.129 144 L CA -1.114 53.748 54.840 0.037 0.000 0.839 144 L CB 0.321 42.511 42.059 0.218 0.000 1.133 144 L HN 0.607 nan 8.230 nan 0.000 0.453 145 P HA 0.177 nan 4.420 nan 0.000 0.278 145 P C -0.589 176.829 177.300 0.197 0.000 1.258 145 P CA -0.512 62.616 63.100 0.047 0.000 0.811 145 P CB 1.582 33.298 31.700 0.028 0.000 1.063 146 V N 3.497 123.416 119.914 0.009 0.000 2.546 146 V HA 0.232 4.352 4.120 -0.001 0.000 0.284 146 V C -1.673 174.445 176.094 0.039 0.000 1.050 146 V CA -1.502 60.831 62.300 0.055 0.000 0.981 146 V CB 0.756 32.486 31.823 -0.155 0.000 0.990 146 V HN 0.620 nan 8.190 nan 0.000 0.474 147 P HA 0.436 nan 4.420 nan 0.000 0.286 147 P C -1.194 175.799 177.300 -0.512 0.000 1.261 147 P CA -0.659 62.265 63.100 -0.293 0.000 0.821 147 P CB 1.734 33.077 31.700 -0.595 0.000 1.013 148 A N 3.767 126.331 122.820 -0.426 0.000 2.328 148 A HA 0.571 4.891 4.320 -0.001 0.000 0.318 148 A C -0.755 176.682 177.584 -0.245 0.000 1.347 148 A CA -0.603 51.268 52.037 -0.276 0.000 0.842 148 A CB -0.462 18.457 19.000 -0.136 0.000 1.148 148 A HN 0.342 nan 8.150 nan 0.000 0.499 149 F N 1.676 121.615 119.950 -0.020 0.000 2.424 149 F HA 0.229 4.756 4.527 -0.001 0.000 0.356 149 F C 1.102 176.920 175.800 0.030 0.000 1.110 149 F CA -0.270 57.719 58.000 -0.018 0.000 1.161 149 F CB 0.955 39.880 39.000 -0.126 0.000 1.115 149 F HN 0.682 nan 8.300 nan 0.000 0.507 150 N N 3.459 122.302 118.700 0.238 0.000 2.605 150 N HA 0.148 4.887 4.740 -0.001 0.000 0.258 150 N C 0.889 176.521 175.510 0.203 0.000 1.156 150 N CA -0.308 52.870 53.050 0.215 0.000 1.008 150 N CB 0.574 39.201 38.487 0.233 0.000 1.354 150 N HN 0.621 nan 8.380 nan 0.000 0.509 151 V N 1.294 121.337 119.914 0.214 0.000 3.541 151 V HA 0.292 4.412 4.120 -0.001 0.000 0.267 151 V C 0.608 176.819 176.094 0.194 0.000 1.213 151 V CA 0.529 62.960 62.300 0.218 0.000 1.149 151 V CB -0.338 31.650 31.823 0.276 0.000 0.822 151 V HN 0.428 nan 8.190 nan 0.000 0.462 152 I N 1.607 122.294 120.570 0.195 0.000 2.468 152 I HA 0.411 4.581 4.170 -0.001 0.000 0.285 152 I C -0.797 175.437 176.117 0.194 0.000 1.039 152 I CA -0.324 61.050 61.300 0.122 0.000 1.074 152 I CB 1.834 39.785 38.000 -0.082 0.000 1.228 152 I HN 0.209 nan 8.210 nan 0.000 0.436 153 N N 3.832 122.624 118.700 0.153 0.000 2.456 153 N HA 0.693 5.433 4.740 -0.001 0.000 0.288 153 N C -0.100 175.509 175.510 0.165 0.000 1.059 153 N CA -0.440 52.729 53.050 0.197 0.000 0.946 153 N CB 2.393 40.989 38.487 0.182 0.000 1.150 153 N HN 0.729 nan 8.380 nan 0.000 0.479 154 G N -0.194 108.731 108.800 0.208 0.000 3.058 154 G HA2 0.674 4.634 3.960 -0.001 0.000 0.282 154 G HA3 0.674 4.634 3.960 -0.001 0.000 0.282 154 G C 0.151 175.142 174.900 0.151 0.000 1.248 154 G CA -0.124 45.081 45.100 0.175 0.000 0.822 154 G HN 0.773 nan 8.290 nan 0.000 0.579 155 G N -0.249 108.670 108.800 0.198 0.000 2.602 155 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.306 155 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.306 155 G C 1.349 176.386 174.900 0.228 0.000 1.301 155 G CA 0.975 46.263 45.100 0.313 0.000 0.974 155 G HN 1.535 nan 8.290 nan 0.000 0.547 156 S N 0.238 116.075 115.700 0.228 0.000 2.603 156 S HA 0.069 4.539 4.470 -0.001 0.000 0.229 156 S C 1.345 176.120 174.600 0.293 0.000 0.972 156 S CA 1.334 59.674 58.200 0.234 0.000 0.935 156 S CB -0.270 63.076 63.200 0.243 0.000 0.769 156 S HN 0.604 nan 8.310 nan 0.000 0.536 157 H N 0.118 119.260 119.070 0.119 0.000 2.622 157 H HA 0.519 5.075 4.556 -0.000 0.000 0.269 157 H C 0.580 175.951 175.328 0.071 0.000 0.977 157 H CA -0.099 55.998 56.048 0.082 0.000 1.179 157 H CB 0.477 30.287 29.762 0.080 0.000 1.458 157 H HN 0.332 nan 8.280 nan 0.000 0.531 158 A N 0.477 123.404 122.820 0.179 0.000 2.539 158 A HA 0.554 4.873 4.320 -0.001 0.000 0.296 158 A C 0.097 177.714 177.584 0.055 0.000 1.073 158 A CA -0.436 51.665 52.037 0.108 0.000 0.700 158 A CB 1.173 20.235 19.000 0.103 0.000 1.296 158 A HN 0.229 nan 8.150 nan 0.000 0.405 159 G N 1.630 110.452 108.800 0.037 0.000 2.915 159 G HA2 0.466 4.425 3.960 -0.001 0.000 0.298 159 G HA3 0.466 4.425 3.960 -0.001 0.000 0.298 159 G C -0.337 174.556 174.900 -0.012 0.000 0.837 159 G CA 0.092 45.199 45.100 0.011 0.000 1.752 159 G HN 1.129 nan 8.290 nan 0.000 0.526 160 N N -0.710 117.969 118.700 -0.034 0.000 3.339 160 N HA 0.192 4.931 4.740 -0.001 0.000 0.275 160 N C 0.434 175.892 175.510 -0.087 0.000 1.514 160 N CA -1.000 52.017 53.050 -0.057 0.000 0.879 160 N CB 0.920 39.370 38.487 -0.061 0.000 1.557 160 N HN -0.007 nan 8.380 nan 0.000 0.524 161 K N -0.889 119.457 120.400 -0.090 0.000 2.137 161 K HA 0.187 4.507 4.320 -0.001 0.000 0.202 161 K C 0.154 176.695 176.600 -0.099 0.000 1.052 161 K CA -0.095 56.126 56.287 -0.110 0.000 0.961 161 K CB -0.202 32.251 32.500 -0.078 0.000 0.741 161 K HN 0.348 nan 8.250 nan 0.000 0.452 162 L N 1.824 123.012 121.223 -0.059 0.000 2.877 162 L HA -0.213 4.127 4.340 -0.001 0.000 0.287 162 L C 0.995 177.906 176.870 0.068 0.000 1.112 162 L CA 0.258 55.099 54.840 0.001 0.000 0.986 162 L CB 0.161 42.209 42.059 -0.018 0.000 1.384 162 L HN 0.154 nan 8.230 nan 0.000 0.460 163 A N 5.865 128.743 122.820 0.097 0.000 1.897 163 A HA 0.007 4.326 4.320 -0.001 0.000 0.215 163 A C 1.268 179.069 177.584 0.361 0.000 1.181 163 A CA 0.697 52.879 52.037 0.243 0.000 0.620 163 A CB -0.218 18.795 19.000 0.021 0.000 0.821 163 A HN 0.707 nan 8.150 nan 0.000 0.443 164 M N 0.417 120.183 119.600 0.276 0.000 2.238 164 M HA 0.027 4.507 4.480 -0.001 0.000 0.350 164 M C 1.255 177.704 176.300 0.248 0.000 1.321 164 M CA 0.003 55.462 55.300 0.264 0.000 1.097 164 M CB 0.964 33.641 32.600 0.127 0.000 1.713 164 M HN 0.542 nan 8.290 nan 0.000 0.455 165 Q N 2.662 122.536 119.800 0.123 0.000 2.020 165 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 165 Q C -0.497 175.545 176.000 0.071 0.000 0.982 165 Q CA 1.391 57.209 55.803 0.024 0.000 0.838 165 Q CB 0.468 29.118 28.738 -0.146 0.000 0.899 165 Q HN 0.705 nan 8.270 nan 0.000 0.423 166 E N -0.867 119.323 120.200 -0.017 0.000 2.314 166 E HA 0.370 4.720 4.350 -0.001 0.000 0.272 166 E C -1.494 175.009 176.600 -0.162 0.000 0.884 166 E CA -0.577 55.864 56.400 0.069 0.000 0.753 166 E CB 1.404 31.162 29.700 0.097 0.000 1.213 166 E HN -0.015 nan 8.360 nan 0.000 0.432 167 F N 1.972 121.941 119.950 0.031 0.000 2.403 167 F HA 0.429 4.955 4.527 -0.001 0.000 0.355 167 F C -0.071 175.746 175.800 0.030 0.000 1.119 167 F CA -0.538 57.460 58.000 -0.002 0.000 1.007 167 F CB 1.147 40.128 39.000 -0.032 0.000 1.194 167 F HN 0.236 nan 8.300 nan 0.000 0.443 168 M N 4.993 124.651 119.600 0.097 0.000 2.508 168 M HA 0.645 5.124 4.480 -0.001 0.000 0.327 168 M C -0.601 175.747 176.300 0.081 0.000 1.160 168 M CA -0.869 54.490 55.300 0.099 0.000 0.980 168 M CB 2.560 35.185 32.600 0.042 0.000 1.693 168 M HN 0.471 nan 8.290 nan 0.000 0.452 169 I N 0.432 121.073 120.570 0.119 0.000 2.433 169 I HA 0.650 4.819 4.170 -0.001 0.000 0.292 169 I C -1.591 174.578 176.117 0.088 0.000 1.001 169 I CA -1.047 60.312 61.300 0.100 0.000 1.119 169 I CB 1.342 39.416 38.000 0.123 0.000 1.289 169 I HN 0.423 nan 8.210 nan 0.000 0.438 170 L N 7.332 128.548 121.223 -0.011 0.000 2.342 170 L HA 0.512 4.852 4.340 -0.001 0.000 0.276 170 L C -2.367 174.457 176.870 -0.076 0.000 0.997 170 L CA -1.372 53.408 54.840 -0.099 0.000 0.838 170 L CB 1.509 43.406 42.059 -0.269 0.000 1.224 170 L HN 0.431 nan 8.230 nan 0.000 0.416 171 P HA 0.048 nan 4.420 nan 0.000 0.230 171 P C 1.223 178.547 177.300 0.040 0.000 1.791 171 P CA -0.141 62.952 63.100 -0.012 0.000 1.020 171 P CB 0.126 31.802 31.700 -0.039 0.000 1.977 172 V N -0.905 118.990 119.914 -0.032 0.000 2.759 172 V HA -0.045 4.075 4.120 -0.001 0.000 0.256 172 V C 1.894 178.059 176.094 0.117 0.000 1.080 172 V CA 2.067 64.362 62.300 -0.008 0.000 1.101 172 V CB -1.562 30.196 31.823 -0.108 0.000 0.698 172 V HN 0.317 nan 8.190 nan 0.000 0.477 173 G N -0.164 108.693 108.800 0.095 0.000 2.920 173 G HA2 0.413 4.372 3.960 -0.001 0.000 0.208 173 G HA3 0.413 4.372 3.960 -0.001 0.000 0.208 173 G C 0.716 175.683 174.900 0.111 0.000 1.159 173 G CA 0.395 45.559 45.100 0.107 0.000 0.784 173 G HN 0.938 nan 8.290 nan 0.000 0.535 174 A N -0.162 122.729 122.820 0.118 0.000 2.406 174 A HA 0.630 4.949 4.320 -0.001 0.000 0.243 174 A C 1.739 179.336 177.584 0.022 0.000 1.082 174 A CA 0.474 52.500 52.037 -0.018 0.000 0.786 174 A CB 0.640 19.515 19.000 -0.208 0.000 1.029 174 A HN 0.667 nan 8.150 nan 0.000 0.495 175 A N 1.319 124.080 122.820 -0.098 0.000 2.021 175 A HA 0.162 4.482 4.320 -0.001 0.000 0.216 175 A C 0.809 178.304 177.584 -0.148 0.000 1.163 175 A CA 1.131 53.145 52.037 -0.038 0.000 0.676 175 A CB -0.490 18.491 19.000 -0.033 0.000 0.818 175 A HN 1.015 nan 8.150 nan 0.000 0.453 176 N N -4.397 113.985 118.700 -0.530 0.000 3.106 176 N HA 0.232 4.972 4.740 -0.001 0.000 0.253 176 N C 0.221 175.081 175.510 -1.084 0.000 1.506 176 N CA -0.527 52.107 53.050 -0.693 0.000 0.876 176 N CB 0.270 38.627 38.487 -0.217 0.000 1.452 176 N HN -0.126 nan 8.380 nan 0.000 0.542 177 F N 1.570 121.071 119.950 -0.749 0.000 2.134 177 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 177 F C 2.620 178.260 175.800 -0.268 0.000 1.097 177 F CA 1.467 59.207 58.000 -0.434 0.000 1.264 177 F CB -0.056 38.894 39.000 -0.082 0.000 1.001 177 F HN 0.491 nan 8.300 nan 0.000 0.479 178 R N -0.014 120.398 120.500 -0.147 0.000 2.091 178 R HA -0.213 4.126 4.340 -0.001 0.000 0.238 178 R C 2.106 178.246 176.300 -0.268 0.000 1.136 178 R CA 1.843 57.855 56.100 -0.147 0.000 0.959 178 R CB -1.198 29.067 30.300 -0.057 0.000 0.856 178 R HN 0.382 nan 8.270 nan 0.000 0.437 179 E N 0.990 121.006 120.200 -0.307 0.000 2.150 179 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 179 E C 2.037 178.406 176.600 -0.385 0.000 0.985 179 E CA 0.873 57.093 56.400 -0.299 0.000 0.814 179 E CB 0.000 29.545 29.700 -0.259 0.000 0.752 179 E HN 0.455 nan 8.360 nan 0.000 0.466 180 A N 0.914 123.427 122.820 -0.511 0.000 1.902 180 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 180 A C 2.098 179.456 177.584 -0.377 0.000 1.181 180 A CA 1.307 53.081 52.037 -0.438 0.000 0.623 180 A CB -0.326 18.360 19.000 -0.524 0.000 0.818 180 A HN 0.219 nan 8.150 nan 0.000 0.443 181 M N -0.739 118.559 119.600 -0.504 0.000 2.086 181 M HA -0.104 4.376 4.480 -0.001 0.000 0.261 181 M C 2.199 178.287 176.300 -0.355 0.000 1.067 181 M CA 1.829 56.900 55.300 -0.381 0.000 1.116 181 M CB -1.291 31.125 32.600 -0.305 0.000 1.348 181 M HN 0.595 nan 8.290 nan 0.000 0.407 182 R N 0.434 120.760 120.500 -0.290 0.000 2.083 182 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 182 R C 2.140 178.267 176.300 -0.288 0.000 1.137 182 R CA 1.620 57.586 56.100 -0.224 0.000 0.951 182 R CB -0.325 29.880 30.300 -0.159 0.000 0.851 182 R HN 0.323 nan 8.270 nan 0.000 0.434 183 I N 0.110 120.420 120.570 -0.433 0.000 2.179 183 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 183 I C 2.517 178.384 176.117 -0.417 0.000 1.088 183 I CA 1.508 62.438 61.300 -0.616 0.000 1.357 183 I CB -0.725 36.814 38.000 -0.769 0.000 1.051 183 I HN 0.447 nan 8.210 nan 0.000 0.409 184 G N 0.488 108.987 108.800 -0.503 0.000 2.440 184 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 184 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 184 G C 1.849 176.318 174.900 -0.719 0.000 1.154 184 G CA 0.926 45.511 45.100 -0.859 0.000 0.767 184 G HN 0.502 nan 8.290 nan 0.000 0.552 185 A N 0.920 123.386 122.820 -0.590 0.000 1.855 185 A HA 0.000 4.320 4.320 -0.001 0.000 0.215 185 A C 2.178 179.607 177.584 -0.258 0.000 1.191 185 A CA 1.880 53.653 52.037 -0.440 0.000 0.613 185 A CB -0.443 18.401 19.000 -0.261 0.000 0.829 185 A HN 0.443 nan 8.150 nan 0.000 0.442 186 E N -0.334 119.816 120.200 -0.083 0.000 2.077 186 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 186 E C 1.963 178.608 176.600 0.074 0.000 0.989 186 E CA 1.331 57.781 56.400 0.083 0.000 0.800 186 E CB -0.302 29.507 29.700 0.182 0.000 0.746 186 E HN 0.386 nan 8.360 nan 0.000 0.452 187 V N 0.756 120.686 119.914 0.026 0.000 2.427 187 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 187 V C 2.021 178.139 176.094 0.039 0.000 1.051 187 V CA 1.701 64.033 62.300 0.053 0.000 1.048 187 V CB -0.542 31.303 31.823 0.037 0.000 0.666 187 V HN 0.301 nan 8.190 nan 0.000 0.456 188 Y N 0.753 120.946 120.300 -0.178 0.000 2.145 188 Y HA -0.257 4.292 4.550 -0.001 0.000 0.286 188 Y C 2.747 178.666 175.900 0.033 0.000 1.145 188 Y CA 2.078 60.098 58.100 -0.134 0.000 1.148 188 Y CB -0.352 37.876 38.460 -0.387 0.000 0.981 188 Y HN 0.366 nan 8.280 nan 0.000 0.507 189 H N -0.371 118.767 119.070 0.114 0.000 2.389 189 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 189 H C 2.009 177.307 175.328 -0.051 0.000 1.081 189 H CA 1.320 57.382 56.048 0.024 0.000 1.345 189 H CB -0.463 29.344 29.762 0.076 0.000 1.393 189 H HN 0.462 nan 8.280 nan 0.000 0.520 190 N N 0.732 119.482 118.700 0.084 0.000 2.188 190 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 190 N C 2.080 177.558 175.510 -0.052 0.000 1.018 190 N CA 0.514 53.574 53.050 0.017 0.000 0.858 190 N CB -0.175 38.331 38.487 0.031 0.000 0.989 190 N HN 0.194 nan 8.380 nan 0.000 0.426 191 L N 2.172 123.355 121.223 -0.065 0.000 2.131 191 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 191 L C 2.230 178.892 176.870 -0.347 0.000 1.092 191 L CA 1.640 56.407 54.840 -0.121 0.000 0.759 191 L CB -0.415 41.635 42.059 -0.015 0.000 0.903 191 L HN 0.011 nan 8.230 nan 0.000 0.435 192 K N -0.662 119.440 120.400 -0.496 0.000 2.026 192 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 192 K C 1.892 178.229 176.600 -0.438 0.000 1.048 192 K CA 1.602 57.378 56.287 -0.851 0.000 0.929 192 K CB -0.090 32.071 32.500 -0.565 0.000 0.713 192 K HN 0.395 nan 8.250 nan 0.000 0.439 193 N N 0.537 119.096 118.700 -0.236 0.000 2.166 193 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 193 N C 1.853 177.282 175.510 -0.135 0.000 1.019 193 N CA 1.125 54.084 53.050 -0.150 0.000 0.856 193 N CB -0.329 38.104 38.487 -0.090 0.000 0.993 193 N HN 0.020 nan 8.380 nan 0.000 0.426 194 V N 1.936 121.771 119.914 -0.132 0.000 2.295 194 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 194 V C 2.311 178.357 176.094 -0.081 0.000 1.049 194 V CA 1.256 63.502 62.300 -0.091 0.000 1.024 194 V CB -0.368 31.413 31.823 -0.070 0.000 0.648 194 V HN 0.223 nan 8.190 nan 0.000 0.447 195 I N -0.294 120.197 120.570 -0.132 0.000 2.252 195 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 195 I C 2.583 178.685 176.117 -0.026 0.000 1.102 195 I CA 1.783 63.052 61.300 -0.052 0.000 1.385 195 I CB -0.430 37.431 38.000 -0.230 0.000 1.064 195 I HN 0.295 nan 8.210 nan 0.000 0.414 196 K N 1.240 121.560 120.400 -0.133 0.000 2.026 196 K HA -0.264 4.055 4.320 -0.001 0.000 0.208 196 K C 2.096 178.658 176.600 -0.063 0.000 1.048 196 K CA 1.795 58.026 56.287 -0.094 0.000 0.929 196 K CB -0.098 32.328 32.500 -0.124 0.000 0.713 196 K HN 0.245 nan 8.250 nan 0.000 0.439 197 E N 0.340 120.494 120.200 -0.077 0.000 2.153 197 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 197 E C 1.848 178.385 176.600 -0.105 0.000 0.988 197 E CA 1.223 57.576 56.400 -0.079 0.000 0.811 197 E CB 0.167 29.821 29.700 -0.076 0.000 0.746 197 E HN 0.228 nan 8.360 nan 0.000 0.466 198 K N -1.205 119.119 120.400 -0.127 0.000 2.202 198 K HA -0.031 4.289 4.320 -0.001 0.000 0.201 198 K C 0.926 177.255 176.600 -0.453 0.000 1.051 198 K CA 0.593 56.702 56.287 -0.297 0.000 0.977 198 K CB 0.223 32.503 32.500 -0.367 0.000 0.792 198 K HN 0.116 nan 8.250 nan 0.000 0.469 199 Y N -0.181 120.073 120.300 -0.077 0.000 2.445 199 Y HA 0.322 4.871 4.550 -0.001 0.000 0.247 199 Y C 0.596 176.458 175.900 -0.063 0.000 1.129 199 Y CA 0.142 58.202 58.100 -0.067 0.000 1.251 199 Y CB 1.572 39.988 38.460 -0.074 0.000 1.176 199 Y HN 0.239 nan 8.280 nan 0.000 0.522 200 G N 0.702 109.527 108.800 0.043 0.000 2.707 200 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.686 200 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.686 200 G C 0.371 175.272 174.900 0.001 0.000 1.315 200 G CA -0.352 44.754 45.100 0.009 0.000 0.832 200 G HN 0.172 nan 8.290 nan 0.000 0.573 201 K N -0.279 120.114 120.400 -0.012 0.000 2.103 201 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 201 K C 1.793 178.390 176.600 -0.004 0.000 1.048 201 K CA 1.835 58.111 56.287 -0.017 0.000 0.930 201 K CB -0.135 32.358 32.500 -0.012 0.000 0.716 201 K HN 0.487 nan 8.250 nan 0.000 0.444 202 D N 0.624 121.029 120.400 0.007 0.000 2.265 202 D HA -0.122 4.517 4.640 -0.001 0.000 0.208 202 D C 1.378 177.684 176.300 0.010 0.000 0.977 202 D CA 0.961 54.969 54.000 0.013 0.000 0.871 202 D CB -0.018 40.791 40.800 0.015 0.000 0.925 202 D HN 0.262 nan 8.370 nan 0.000 0.485 203 A N -0.117 122.704 122.820 0.001 0.000 2.275 203 A HA 0.052 4.372 4.320 -0.001 0.000 0.212 203 A C 1.777 179.341 177.584 -0.032 0.000 1.201 203 A CA 0.789 52.809 52.037 -0.028 0.000 0.843 203 A CB -0.312 18.659 19.000 -0.049 0.000 0.873 203 A HN 0.246 nan 8.150 nan 0.000 0.492 204 T N -1.984 112.555 114.554 -0.026 0.000 3.188 204 T HA 0.134 4.484 4.350 -0.001 0.000 0.250 204 T C 0.356 175.184 174.700 0.214 0.000 1.077 204 T CA -0.538 61.544 62.100 -0.028 0.000 0.967 204 T CB -0.394 68.396 68.868 -0.131 0.000 1.006 204 T HN 0.233 nan 8.240 nan 0.000 0.552 205 N N 1.871 120.674 118.700 0.172 0.000 2.434 205 N HA 0.476 5.215 4.740 -0.001 0.000 0.266 205 N C -0.027 175.609 175.510 0.211 0.000 1.223 205 N CA -0.395 52.760 53.050 0.175 0.000 0.972 205 N CB 1.714 40.260 38.487 0.098 0.000 1.207 205 N HN 0.326 nan 8.380 nan 0.000 0.525 206 V N -2.834 117.164 119.914 0.139 0.000 2.881 206 V HA 0.879 4.998 4.120 -0.001 0.000 0.316 206 V C 0.731 176.865 176.094 0.067 0.000 1.070 206 V CA -0.783 61.568 62.300 0.084 0.000 0.976 206 V CB 1.089 32.927 31.823 0.025 0.000 1.038 206 V HN 0.631 nan 8.190 nan 0.000 0.446 207 G N 0.545 109.383 108.800 0.063 0.000 2.532 207 G HA2 0.347 4.307 3.960 -0.001 0.000 0.291 207 G HA3 0.347 4.307 3.960 -0.001 0.000 0.291 207 G C 0.145 175.077 174.900 0.053 0.000 1.349 207 G CA -0.023 45.122 45.100 0.076 0.000 1.038 207 G HN 0.754 nan 8.290 nan 0.000 0.518 208 D N -0.155 120.273 120.400 0.048 0.000 2.190 208 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 208 D C 1.711 177.984 176.300 -0.045 0.000 0.992 208 D CA 1.184 55.169 54.000 -0.027 0.000 0.854 208 D CB 0.199 40.925 40.800 -0.123 0.000 0.936 208 D HN 0.615 nan 8.370 nan 0.000 0.462 209 E N -0.839 119.360 120.200 -0.002 0.000 2.451 209 E HA 0.328 4.678 4.350 -0.001 0.000 0.194 209 E C 1.051 177.687 176.600 0.060 0.000 1.027 209 E CA 0.174 56.599 56.400 0.042 0.000 0.914 209 E CB 0.771 30.540 29.700 0.114 0.000 1.054 209 E HN 0.234 nan 8.360 nan 0.000 0.461 210 G N 1.295 110.105 108.800 0.017 0.000 2.199 210 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.254 210 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.254 210 G C 0.621 175.466 174.900 -0.092 0.000 0.982 210 G CA -0.171 44.904 45.100 -0.041 0.000 0.632 210 G HN 0.496 nan 8.290 nan 0.000 0.529 211 G N -0.330 108.459 108.800 -0.019 0.000 2.539 211 G HA2 0.554 4.514 3.960 -0.001 0.000 0.258 211 G HA3 0.554 4.514 3.960 -0.001 0.000 0.258 211 G C 0.085 174.927 174.900 -0.098 0.000 1.202 211 G CA -0.627 44.456 45.100 -0.029 0.000 0.851 211 G HN 0.322 nan 8.290 nan 0.000 0.556 212 F N 0.176 120.209 119.950 0.139 0.000 2.506 212 F HA 0.350 4.876 4.527 -0.001 0.000 0.351 212 F C 1.081 176.879 175.800 -0.003 0.000 1.136 212 F CA 0.244 58.262 58.000 0.030 0.000 1.298 212 F CB 1.156 40.117 39.000 -0.065 0.000 1.145 212 F HN 0.455 nan 8.300 nan 0.000 0.593 213 A N 4.487 127.409 122.820 0.170 0.000 3.047 213 A HA 0.393 4.713 4.320 -0.001 0.000 0.337 213 A C -2.477 175.101 177.584 -0.011 0.000 1.143 213 A CA -1.513 50.560 52.037 0.060 0.000 0.905 213 A CB -0.789 18.247 19.000 0.060 0.000 1.088 213 A HN 0.380 nan 8.150 nan 0.000 0.488 214 P HA 0.082 nan 4.420 nan 0.000 0.272 214 P C -0.565 176.586 177.300 -0.248 0.000 1.223 214 P CA -0.313 62.647 63.100 -0.233 0.000 0.784 214 P CB 0.725 32.173 31.700 -0.421 0.000 0.923 215 N N 3.170 121.719 118.700 -0.252 0.000 3.050 215 N HA 0.122 4.862 4.740 -0.001 0.000 0.289 215 N C 0.220 175.603 175.510 -0.212 0.000 1.209 215 N CA -0.187 52.763 53.050 -0.168 0.000 1.154 215 N CB -0.647 37.794 38.487 -0.077 0.000 1.444 215 N HN 0.443 nan 8.380 nan 0.000 0.529 216 I N -3.289 117.137 120.570 -0.239 0.000 3.067 216 I HA 0.482 4.652 4.170 -0.001 0.000 0.312 216 I C 0.038 176.086 176.117 -0.115 0.000 1.073 216 I CA -1.141 60.042 61.300 -0.196 0.000 1.016 216 I CB 1.856 39.679 38.000 -0.295 0.000 1.227 216 I HN 0.026 nan 8.210 nan 0.000 0.456 217 L N 1.298 122.481 121.223 -0.066 0.000 2.694 217 L HA 0.447 4.786 4.340 -0.001 0.000 0.228 217 L C 0.518 177.383 176.870 -0.009 0.000 1.048 217 L CA 0.804 55.622 54.840 -0.037 0.000 0.887 217 L CB 0.144 42.192 42.059 -0.018 0.000 1.265 217 L HN 0.648 nan 8.230 nan 0.000 0.492 218 E N 0.881 121.081 120.200 0.001 0.000 2.217 218 E HA 0.048 4.398 4.350 -0.001 0.000 0.279 218 E C 0.229 176.847 176.600 0.030 0.000 1.068 218 E CA 0.121 56.545 56.400 0.041 0.000 0.882 218 E CB 0.579 30.313 29.700 0.056 0.000 1.039 218 E HN 0.363 nan 8.360 nan 0.000 0.418 219 N N 2.946 121.720 118.700 0.125 0.000 2.223 219 N HA -0.200 4.539 4.740 -0.001 0.000 0.185 219 N C 1.575 177.084 175.510 -0.001 0.000 1.016 219 N CA 0.864 54.030 53.050 0.193 0.000 0.863 219 N CB 0.072 38.783 38.487 0.372 0.000 0.983 219 N HN 0.343 nan 8.380 nan 0.000 0.429 220 K N 1.187 121.606 120.400 0.031 0.000 2.147 220 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 220 K C 1.785 178.318 176.600 -0.111 0.000 1.049 220 K CA 1.169 57.413 56.287 -0.072 0.000 0.936 220 K CB 0.089 32.741 32.500 0.254 0.000 0.722 220 K HN 0.020 nan 8.250 nan 0.000 0.446 221 E N 0.129 120.290 120.200 -0.065 0.000 2.150 221 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 221 E C 1.740 178.214 176.600 -0.211 0.000 0.985 221 E CA 1.586 57.940 56.400 -0.076 0.000 0.814 221 E CB -0.516 29.169 29.700 -0.025 0.000 0.752 221 E HN 0.428 nan 8.360 nan 0.000 0.466 222 G N 0.677 109.250 108.800 -0.378 0.000 2.418 222 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 222 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 222 G C 1.588 176.233 174.900 -0.425 0.000 1.158 222 G CA 0.934 45.617 45.100 -0.694 0.000 0.771 222 G HN 0.316 nan 8.290 nan 0.000 0.545 223 L N -0.072 120.931 121.223 -0.365 0.000 2.056 223 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 223 L C 2.774 179.329 176.870 -0.524 0.000 1.078 223 L CA 1.310 55.826 54.840 -0.540 0.000 0.749 223 L CB -0.321 41.048 42.059 -1.150 0.000 0.901 223 L HN 0.207 nan 8.230 nan 0.000 0.433 224 E N 0.757 120.744 120.200 -0.355 0.000 2.085 224 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 224 E C 2.184 178.769 176.600 -0.025 0.000 0.994 224 E CA 1.361 57.740 56.400 -0.035 0.000 0.801 224 E CB -0.261 29.481 29.700 0.070 0.000 0.743 224 E HN 0.338 nan 8.360 nan 0.000 0.453 225 L N -0.418 120.761 121.223 -0.073 0.000 2.012 225 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 225 L C 2.330 179.181 176.870 -0.032 0.000 1.073 225 L CA 0.775 55.588 54.840 -0.046 0.000 0.748 225 L CB -0.485 41.525 42.059 -0.083 0.000 0.891 225 L HN 0.223 nan 8.230 nan 0.000 0.431 226 L N 0.075 121.267 121.223 -0.051 0.000 2.012 226 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 226 L C 2.597 179.482 176.870 0.025 0.000 1.073 226 L CA 1.777 56.616 54.840 -0.001 0.000 0.748 226 L CB -0.778 41.283 42.059 0.004 0.000 0.891 226 L HN 0.199 nan 8.230 nan 0.000 0.431 227 K N -1.083 119.334 120.400 0.028 0.000 2.044 227 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 227 K C 2.163 178.806 176.600 0.072 0.000 1.049 227 K CA 2.130 58.473 56.287 0.093 0.000 0.927 227 K CB -0.257 32.359 32.500 0.193 0.000 0.713 227 K HN 0.502 nan 8.250 nan 0.000 0.443 228 T N -1.476 113.108 114.554 0.050 0.000 2.904 228 T HA 0.041 4.391 4.350 -0.001 0.000 0.267 228 T C 1.891 176.604 174.700 0.021 0.000 1.059 228 T CA 1.016 63.136 62.100 0.033 0.000 1.137 228 T CB -0.171 68.709 68.868 0.021 0.000 0.879 228 T HN 0.285 nan 8.240 nan 0.000 0.467 229 A N 1.179 124.010 122.820 0.019 0.000 1.930 229 A HA 0.173 4.493 4.320 -0.001 0.000 0.217 229 A C 2.363 179.973 177.584 0.042 0.000 1.175 229 A CA 1.269 53.316 52.037 0.018 0.000 0.627 229 A CB -0.750 18.259 19.000 0.014 0.000 0.815 229 A HN 0.624 nan 8.150 nan 0.000 0.443 230 I N -0.370 120.236 120.570 0.059 0.000 2.179 230 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 230 I C 2.723 178.880 176.117 0.067 0.000 1.088 230 I CA 1.222 62.575 61.300 0.089 0.000 1.357 230 I CB -0.622 37.434 38.000 0.094 0.000 1.051 230 I HN 0.397 nan 8.210 nan 0.000 0.409 231 G N 0.473 109.298 108.800 0.042 0.000 2.421 231 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 231 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 231 G C 1.703 176.591 174.900 -0.019 0.000 1.171 231 G CA 0.687 45.795 45.100 0.012 0.000 0.775 231 G HN 0.270 nan 8.290 nan 0.000 0.543 232 K N 0.455 120.849 120.400 -0.010 0.000 2.113 232 K HA -0.036 4.284 4.320 -0.001 0.000 0.208 232 K C 2.574 179.147 176.600 -0.045 0.000 1.047 232 K CA 1.285 57.557 56.287 -0.025 0.000 0.928 232 K CB -0.234 32.257 32.500 -0.015 0.000 0.716 232 K HN 0.260 nan 8.250 nan 0.000 0.446 233 A N -0.177 122.625 122.820 -0.030 0.000 2.208 233 A HA 0.172 4.491 4.320 -0.001 0.000 0.209 233 A C 1.159 178.551 177.584 -0.321 0.000 1.161 233 A CA 0.855 52.855 52.037 -0.062 0.000 0.782 233 A CB -0.223 18.848 19.000 0.118 0.000 0.816 233 A HN 0.506 nan 8.150 nan 0.000 0.477 234 G N -1.995 106.650 108.800 -0.259 0.000 2.212 234 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.255 234 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.255 234 G C 0.009 174.614 174.900 -0.491 0.000 1.062 234 G CA 0.494 45.375 45.100 -0.364 0.000 0.815 234 G HN 0.634 nan 8.290 nan 0.000 0.497 235 Y N -0.642 119.660 120.300 0.003 0.000 2.698 235 Y HA 0.256 4.805 4.550 -0.001 0.000 0.261 235 Y C 2.173 178.082 175.900 0.015 0.000 1.104 235 Y CA 0.224 58.327 58.100 0.005 0.000 1.145 235 Y CB 0.629 39.087 38.460 -0.004 0.000 1.191 235 Y HN 0.212 nan 8.280 nan 0.000 0.564 236 T N -0.178 114.445 114.554 0.116 0.000 2.833 236 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 236 T C 1.543 176.298 174.700 0.091 0.000 1.054 236 T CA 1.946 64.102 62.100 0.092 0.000 1.135 236 T CB -0.144 68.758 68.868 0.058 0.000 0.869 236 T HN 0.572 nan 8.240 nan 0.000 0.466 237 D N 0.710 121.165 120.400 0.092 0.000 2.349 237 D HA -0.012 4.628 4.640 -0.001 0.000 0.224 237 D C 1.293 177.650 176.300 0.095 0.000 1.029 237 D CA 0.496 54.546 54.000 0.082 0.000 0.879 237 D CB -0.039 40.802 40.800 0.069 0.000 0.906 237 D HN 0.287 nan 8.370 nan 0.000 0.528 238 K N -0.194 120.278 120.400 0.120 0.000 2.438 238 K HA 0.237 4.556 4.320 -0.001 0.000 0.206 238 K C -0.492 176.143 176.600 0.058 0.000 1.081 238 K CA -0.090 56.255 56.287 0.096 0.000 1.053 238 K CB 2.359 34.925 32.500 0.111 0.000 0.908 238 K HN -0.069 nan 8.250 nan 0.000 0.556 239 V N 2.215 122.170 119.914 0.069 0.000 2.588 239 V HA 0.368 4.487 4.120 -0.001 0.000 0.304 239 V C -0.221 175.896 176.094 0.037 0.000 1.042 239 V CA -1.001 61.324 62.300 0.041 0.000 0.877 239 V CB 1.797 33.657 31.823 0.062 0.000 0.996 239 V HN -0.031 nan 8.190 nan 0.000 0.425 240 V N 2.690 122.603 119.914 -0.002 0.000 3.113 240 V HA 0.737 4.857 4.120 -0.001 0.000 0.316 240 V C -0.547 175.544 176.094 -0.005 0.000 1.125 240 V CA -0.934 61.368 62.300 0.005 0.000 1.026 240 V CB 2.241 34.052 31.823 -0.020 0.000 1.080 240 V HN 0.655 nan 8.190 nan 0.000 0.444 241 I N 0.752 121.332 120.570 0.018 0.000 2.603 241 I HA 0.817 4.987 4.170 -0.001 0.000 0.300 241 I C 0.524 176.635 176.117 -0.009 0.000 1.017 241 I CA -0.410 60.897 61.300 0.011 0.000 1.098 241 I CB 2.093 40.111 38.000 0.029 0.000 1.279 241 I HN 0.980 nan 8.210 nan 0.000 0.437 242 G N 5.091 113.874 108.800 -0.029 0.000 2.574 242 G HA2 0.843 4.802 3.960 -0.001 0.000 0.299 242 G HA3 0.843 4.802 3.960 -0.001 0.000 0.299 242 G C -1.193 173.648 174.900 -0.097 0.000 1.298 242 G CA -0.630 44.441 45.100 -0.048 0.000 0.952 242 G HN 0.428 nan 8.290 nan 0.000 0.477 243 M N 0.833 120.349 119.600 -0.140 0.000 2.484 243 M HA 0.349 4.828 4.480 -0.001 0.000 0.289 243 M C -1.921 174.254 176.300 -0.208 0.000 1.206 243 M CA -0.810 54.339 55.300 -0.251 0.000 0.892 243 M CB 3.119 35.514 32.600 -0.341 0.000 1.712 243 M HN 0.489 nan 8.290 nan 0.000 0.462 244 D N 1.575 121.849 120.400 -0.210 0.000 2.454 244 D HA 0.381 5.021 4.640 -0.001 0.000 0.247 244 D C 0.125 176.320 176.300 -0.175 0.000 1.129 244 D CA -0.412 53.498 54.000 -0.150 0.000 0.877 244 D CB 1.672 42.437 40.800 -0.058 0.000 1.082 244 D HN 0.341 nan 8.370 nan 0.000 0.537 245 V N 3.364 123.155 119.914 -0.206 0.000 2.453 245 V HA 0.002 4.121 4.120 -0.001 0.000 0.247 245 V C 1.586 177.634 176.094 -0.078 0.000 1.048 245 V CA 1.092 63.323 62.300 -0.116 0.000 1.049 245 V CB -1.108 30.609 31.823 -0.177 0.000 0.672 245 V HN 0.923 nan 8.190 nan 0.000 0.457 246 A N -0.065 122.649 122.820 -0.176 0.000 2.739 246 A HA -0.208 4.112 4.320 -0.001 0.000 0.296 246 A C 1.593 178.913 177.584 -0.440 0.000 1.488 246 A CA 0.976 52.892 52.037 -0.201 0.000 0.746 246 A CB -1.682 17.238 19.000 -0.133 0.000 1.047 246 A HN 1.122 nan 8.150 nan 0.000 0.477 247 A N -0.284 122.184 122.820 -0.586 0.000 2.076 247 A HA 0.037 4.356 4.320 -0.001 0.000 0.220 247 A C 2.303 179.416 177.584 -0.786 0.000 1.160 247 A CA 2.259 53.645 52.037 -1.084 0.000 0.653 247 A CB -0.652 17.916 19.000 -0.720 0.000 0.801 247 A HN 1.478 nan 8.150 nan 0.000 0.455 248 S N -0.084 115.379 115.700 -0.395 0.000 2.442 248 S HA -0.111 4.359 4.470 -0.001 0.000 0.236 248 S C 1.693 176.143 174.600 -0.250 0.000 1.007 248 S CA 1.093 59.160 58.200 -0.221 0.000 0.965 248 S CB -0.192 62.929 63.200 -0.131 0.000 0.773 248 S HN 0.605 nan 8.310 nan 0.000 0.504 249 E N 1.176 121.126 120.200 -0.417 0.000 2.150 249 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 249 E C 0.949 177.218 176.600 -0.552 0.000 0.985 249 E CA 0.812 56.979 56.400 -0.388 0.000 0.814 249 E CB -0.149 29.351 29.700 -0.333 0.000 0.752 249 E HN 0.846 nan 8.360 nan 0.000 0.466 250 F N -1.551 118.084 119.950 -0.525 0.000 2.855 250 F HA 0.354 4.881 4.527 -0.000 0.000 0.317 250 F C 0.015 175.731 175.800 -0.140 0.000 1.169 250 F CA -1.268 56.408 58.000 -0.539 0.000 1.299 250 F CB -0.389 38.179 39.000 -0.720 0.000 0.962 250 F HN -0.293 nan 8.300 nan 0.000 0.506 251 F N 4.017 123.829 119.950 -0.231 0.000 2.445 251 F HA 0.551 5.078 4.527 0.000 0.000 0.359 251 F C -0.086 175.540 175.800 -0.290 0.000 1.101 251 F CA -0.950 56.873 58.000 -0.293 0.000 1.177 251 F CB 0.540 39.408 39.000 -0.220 0.000 1.110 251 F HN 0.010 nan 8.300 nan 0.000 0.522 252 R N 4.608 124.540 120.500 -0.946 0.000 2.407 252 R HA 0.201 4.540 4.340 -0.001 0.000 0.298 252 R C -0.145 175.644 176.300 -0.852 0.000 1.166 252 R CA -0.421 55.203 56.100 -0.793 0.000 1.006 252 R CB 0.791 30.581 30.300 -0.850 0.000 1.145 252 R HN 0.811 nan 8.270 nan 0.000 0.538 253 S N 1.185 116.372 115.700 -0.855 0.000 3.491 253 S HA -0.249 4.220 4.470 -0.001 0.000 0.371 253 S C 1.175 175.475 174.600 -0.500 0.000 0.980 253 S CA 1.403 59.276 58.200 -0.545 0.000 1.204 253 S CB -1.073 62.000 63.200 -0.212 0.000 0.915 253 S HN 1.083 nan 8.310 nan 0.000 0.482 254 G N -0.611 107.676 108.800 -0.856 0.000 2.254 254 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.225 254 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.225 254 G C -0.040 174.696 174.900 -0.274 0.000 1.003 254 G CA 0.409 45.372 45.100 -0.229 0.000 0.622 254 G HN 0.649 nan 8.290 nan 0.000 0.507 255 K N -0.710 119.403 120.400 -0.478 0.000 2.280 255 K HA 0.721 5.041 4.320 -0.001 0.000 0.234 255 K C -1.162 175.064 176.600 -0.624 0.000 1.028 255 K CA -0.860 55.235 56.287 -0.319 0.000 0.882 255 K CB 1.358 33.842 32.500 -0.028 0.000 1.194 255 K HN 0.111 nan 8.250 nan 0.000 0.458 256 Y N -0.013 120.290 120.300 0.005 0.000 2.409 256 Y HA 0.172 4.722 4.550 -0.001 0.000 0.343 256 Y C -0.604 175.277 175.900 -0.032 0.000 0.973 256 Y CA -0.943 57.212 58.100 0.093 0.000 1.064 256 Y CB 1.724 40.372 38.460 0.313 0.000 1.207 256 Y HN 0.490 nan 8.280 nan 0.000 0.452 257 D N 3.269 123.711 120.400 0.069 0.000 2.454 257 D HA 0.244 4.884 4.640 -0.001 0.000 0.225 257 D C -0.084 176.169 176.300 -0.078 0.000 1.081 257 D CA -0.129 53.883 54.000 0.020 0.000 0.864 257 D CB 0.777 41.561 40.800 -0.026 0.000 1.040 257 D HN 0.632 nan 8.370 nan 0.000 0.517 258 L N 2.526 123.662 121.223 -0.145 0.000 2.660 258 L HA 0.155 4.495 4.340 -0.001 0.000 0.238 258 L C 0.544 177.376 176.870 -0.063 0.000 1.161 258 L CA 0.368 55.045 54.840 -0.273 0.000 0.937 258 L CB 0.037 41.972 42.059 -0.206 0.000 1.122 258 L HN 0.313 nan 8.230 nan 0.000 0.435 259 D N -1.033 119.397 120.400 0.050 0.000 2.914 259 D HA -0.004 4.636 4.640 -0.001 0.000 0.349 259 D C 1.162 177.499 176.300 0.061 0.000 1.540 259 D CA -0.431 53.584 54.000 0.025 0.000 0.778 259 D CB 0.148 40.964 40.800 0.026 0.000 1.213 259 D HN 0.172 nan 8.370 nan 0.000 0.451 260 F N 0.275 120.226 119.950 0.002 0.000 2.583 260 F HA 0.189 4.716 4.527 -0.001 0.000 0.297 260 F C 1.114 176.955 175.800 0.068 0.000 1.131 260 F CA 0.576 58.615 58.000 0.065 0.000 1.467 260 F CB -0.206 38.867 39.000 0.121 0.000 1.097 260 F HN -0.103 nan 8.300 nan 0.000 0.586 261 K N 0.389 120.456 120.400 -0.555 0.000 2.387 261 K HA 0.231 4.551 4.320 -0.001 0.000 0.198 261 K C -0.044 176.452 176.600 -0.173 0.000 1.022 261 K CA -0.042 55.974 56.287 -0.452 0.000 1.128 261 K CB 0.239 32.399 32.500 -0.567 0.000 0.853 261 K HN 0.158 nan 8.250 nan 0.000 0.523 262 S N 1.460 117.107 115.700 -0.089 0.000 2.568 262 S HA 0.385 4.854 4.470 -0.001 0.000 0.302 262 S C -2.631 171.979 174.600 0.017 0.000 1.082 262 S CA -1.398 56.785 58.200 -0.029 0.000 1.009 262 S CB 1.676 64.866 63.200 -0.017 0.000 1.069 262 S HN -0.080 nan 8.310 nan 0.000 0.500 263 P HA -0.011 nan 4.420 nan 0.000 0.259 263 P C -0.307 177.026 177.300 0.055 0.000 1.163 263 P CA 0.228 63.349 63.100 0.034 0.000 0.760 263 P CB 0.070 31.782 31.700 0.020 0.000 0.762 264 D N 2.574 123.022 120.400 0.080 0.000 2.461 264 D HA 0.015 4.655 4.640 -0.001 0.000 0.231 264 D C -0.106 176.225 176.300 0.053 0.000 1.208 264 D CA 1.322 55.389 54.000 0.111 0.000 0.879 264 D CB 0.235 41.108 40.800 0.121 0.000 1.220 264 D HN 0.333 nan 8.370 nan 0.000 0.480 265 D N 1.471 121.886 120.400 0.025 0.000 2.540 265 D HA 0.106 4.746 4.640 -0.001 0.000 0.194 265 D C -2.435 173.689 176.300 -0.293 0.000 1.291 265 D CA -0.815 53.132 54.000 -0.089 0.000 1.158 265 D CB 0.637 41.416 40.800 -0.034 0.000 1.474 265 D HN 0.062 nan 8.370 nan 0.000 0.578 266 P HA -0.200 nan 4.420 nan 0.000 0.218 266 P C 1.409 178.295 177.300 -0.690 0.000 1.147 266 P CA 1.693 64.005 63.100 -1.314 0.000 0.827 266 P CB 0.158 31.390 31.700 -0.780 0.000 0.778 267 S N 0.019 115.526 115.700 -0.322 0.000 2.469 267 S HA -0.197 4.272 4.470 -0.001 0.000 0.238 267 S C 1.837 176.393 174.600 -0.074 0.000 0.998 267 S CA 0.868 58.976 58.200 -0.153 0.000 0.957 267 S CB -0.925 62.219 63.200 -0.094 0.000 0.764 267 S HN 0.347 nan 8.310 nan 0.000 0.514 268 R N -0.921 119.549 120.500 -0.049 0.000 2.210 268 R HA 0.132 4.471 4.340 -0.001 0.000 0.203 268 R C -0.076 176.342 176.300 0.196 0.000 1.010 268 R CA -0.240 55.903 56.100 0.071 0.000 1.008 268 R CB -0.576 29.780 30.300 0.092 0.000 0.923 268 R HN 0.318 nan 8.270 nan 0.000 0.469 269 Y N 2.793 123.107 120.300 0.022 0.000 2.890 269 Y HA 0.004 4.555 4.550 0.001 0.000 0.341 269 Y C 1.152 177.078 175.900 0.043 0.000 1.269 269 Y CA -1.022 57.099 58.100 0.035 0.000 1.517 269 Y CB 0.026 38.490 38.460 0.007 0.000 1.314 269 Y HN 0.150 nan 8.280 nan 0.000 0.622 270 I N -0.952 119.756 120.570 0.230 0.000 3.108 270 I HA 0.741 4.910 4.170 -0.001 0.000 0.312 270 I C -0.163 176.076 176.117 0.203 0.000 1.095 270 I CA -1.220 60.179 61.300 0.165 0.000 1.000 270 I CB 2.252 40.313 38.000 0.101 0.000 1.229 270 I HN 0.447 nan 8.210 nan 0.000 0.454 271 S N 1.482 117.281 115.700 0.165 0.000 2.652 271 S HA 0.495 4.964 4.470 -0.001 0.000 0.270 271 S C -1.713 173.050 174.600 0.271 0.000 1.243 271 S CA -1.098 57.217 58.200 0.192 0.000 0.999 271 S CB 1.020 64.292 63.200 0.119 0.000 0.973 271 S HN 0.670 nan 8.310 nan 0.000 0.544 272 P HA -0.119 nan 4.420 nan 0.000 0.216 272 P C 0.694 178.115 177.300 0.202 0.000 1.150 272 P CA 1.240 64.559 63.100 0.365 0.000 0.837 272 P CB -0.087 31.741 31.700 0.213 0.000 0.786 273 D N -0.003 120.462 120.400 0.109 0.000 2.117 273 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 273 D C 2.250 178.577 176.300 0.045 0.000 0.987 273 D CA 1.135 55.177 54.000 0.071 0.000 0.829 273 D CB -0.306 40.526 40.800 0.053 0.000 0.961 273 D HN 0.330 nan 8.370 nan 0.000 0.460 274 Q N -0.097 119.724 119.800 0.036 0.000 2.079 274 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 274 Q C 2.248 178.168 176.000 -0.133 0.000 0.974 274 Q CA 0.548 56.337 55.803 -0.024 0.000 0.840 274 Q CB -0.077 28.664 28.738 0.005 0.000 0.898 274 Q HN 0.150 nan 8.270 nan 0.000 0.430 275 L N 0.724 121.860 121.223 -0.144 0.000 2.046 275 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 275 L C 2.151 178.591 176.870 -0.717 0.000 1.077 275 L CA 2.008 56.560 54.840 -0.479 0.000 0.747 275 L CB -0.821 40.986 42.059 -0.420 0.000 0.896 275 L HN 0.128 nan 8.230 nan 0.000 0.432 276 A N -0.950 121.756 122.820 -0.190 0.000 1.902 276 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 276 A C 2.015 179.592 177.584 -0.013 0.000 1.181 276 A CA 1.920 53.967 52.037 0.017 0.000 0.623 276 A CB -0.759 18.416 19.000 0.292 0.000 0.818 276 A HN 0.534 nan 8.150 nan 0.000 0.443 277 D N -0.575 119.782 120.400 -0.072 0.000 2.178 277 D HA -0.095 4.545 4.640 -0.001 0.000 0.202 277 D C 1.838 178.022 176.300 -0.192 0.000 0.974 277 D CA 1.045 55.006 54.000 -0.064 0.000 0.841 277 D CB -0.265 40.505 40.800 -0.050 0.000 0.953 277 D HN 0.358 nan 8.370 nan 0.000 0.478 278 L N 0.434 121.421 121.223 -0.392 0.000 2.017 278 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 278 L C 2.049 178.434 176.870 -0.809 0.000 1.073 278 L CA 1.620 56.075 54.840 -0.641 0.000 0.745 278 L CB -0.854 40.752 42.059 -0.756 0.000 0.894 278 L HN -0.037 nan 8.230 nan 0.000 0.432 279 Y N 0.492 120.506 120.300 -0.477 0.000 2.128 279 Y HA -0.237 4.312 4.550 -0.000 0.000 0.284 279 Y C 2.501 178.391 175.900 -0.017 0.000 1.154 279 Y CA 1.538 59.479 58.100 -0.265 0.000 1.149 279 Y CB -0.964 37.360 38.460 -0.227 0.000 0.976 279 Y HN 0.242 nan 8.280 nan 0.000 0.505 280 K N -0.015 120.502 120.400 0.196 0.000 2.209 280 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 280 K C 2.270 178.935 176.600 0.109 0.000 1.048 280 K CA 1.479 57.872 56.287 0.177 0.000 0.940 280 K CB -0.317 32.274 32.500 0.152 0.000 0.729 280 K HN 0.398 nan 8.250 nan 0.000 0.451 281 S N 0.723 116.432 115.700 0.015 0.000 2.387 281 S HA -0.081 4.388 4.470 -0.001 0.000 0.226 281 S C 1.966 176.722 174.600 0.259 0.000 1.026 281 S CA 0.573 58.809 58.200 0.060 0.000 0.972 281 S CB -0.719 62.468 63.200 -0.022 0.000 0.814 281 S HN 0.267 nan 8.310 nan 0.000 0.477 282 F N 1.567 121.640 119.950 0.205 0.000 2.102 282 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 282 F C 2.399 178.364 175.800 0.276 0.000 1.105 282 F CA 0.898 59.087 58.000 0.316 0.000 1.239 282 F CB -0.361 38.801 39.000 0.270 0.000 0.991 282 F HN 0.195 nan 8.300 nan 0.000 0.474 283 I N 0.267 121.076 120.570 0.398 0.000 2.361 283 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 283 I C 2.434 178.655 176.117 0.173 0.000 1.133 283 I CA 1.314 62.765 61.300 0.251 0.000 1.413 283 I CB -0.386 37.729 38.000 0.191 0.000 1.073 283 I HN 0.113 nan 8.210 nan 0.000 0.424 284 K N 0.815 121.304 120.400 0.148 0.000 2.044 284 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 284 K C 1.387 177.995 176.600 0.014 0.000 1.049 284 K CA 1.493 57.823 56.287 0.072 0.000 0.945 284 K CB 0.104 32.637 32.500 0.055 0.000 0.724 284 K HN 0.196 nan 8.250 nan 0.000 0.440 285 D N -0.813 119.572 120.400 -0.027 0.000 2.323 285 D HA -0.007 4.632 4.640 -0.001 0.000 0.209 285 D C -0.202 175.736 176.300 -0.605 0.000 0.973 285 D CA 0.793 54.592 54.000 -0.335 0.000 0.874 285 D CB 0.235 40.748 40.800 -0.479 0.000 0.930 285 D HN 0.138 nan 8.370 nan 0.000 0.521 286 Y N -0.881 119.484 120.300 0.109 0.000 2.609 286 Y HA 0.308 4.857 4.550 -0.001 0.000 0.342 286 Y C -2.016 173.930 175.900 0.077 0.000 1.058 286 Y CA -2.489 55.659 58.100 0.080 0.000 1.055 286 Y CB 1.395 39.893 38.460 0.064 0.000 1.292 286 Y HN -0.299 nan 8.280 nan 0.000 0.476 287 P HA 0.074 nan 4.420 nan 0.000 0.225 287 P C -0.678 176.702 177.300 0.134 0.000 1.768 287 P CA 0.300 63.489 63.100 0.147 0.000 0.943 287 P CB -0.294 31.476 31.700 0.118 0.000 1.936 288 V N 2.424 122.433 119.914 0.160 0.000 2.389 288 V HA 0.020 4.140 4.120 -0.001 0.000 0.264 288 V C 1.789 177.945 176.094 0.105 0.000 1.049 288 V CA 0.111 62.484 62.300 0.122 0.000 0.932 288 V CB 1.321 33.241 31.823 0.162 0.000 1.011 288 V HN 0.211 nan 8.190 nan 0.000 0.475 289 V N 1.890 121.855 119.914 0.085 0.000 3.643 289 V HA 0.445 4.564 4.120 -0.001 0.000 0.280 289 V C 0.569 176.723 176.094 0.100 0.000 1.351 289 V CA 0.488 62.853 62.300 0.108 0.000 1.073 289 V CB 0.710 32.635 31.823 0.171 0.000 0.863 289 V HN 0.664 nan 8.190 nan 0.000 0.436 290 S N -0.003 115.733 115.700 0.061 0.000 2.572 290 S HA 0.776 5.245 4.470 -0.001 0.000 0.274 290 S C -1.267 173.317 174.600 -0.026 0.000 1.150 290 S CA -0.549 57.672 58.200 0.035 0.000 0.944 290 S CB 1.662 64.904 63.200 0.071 0.000 1.071 290 S HN 0.345 nan 8.310 nan 0.000 0.479 291 I N 3.430 123.965 120.570 -0.059 0.000 2.499 291 I HA 0.429 4.599 4.170 -0.001 0.000 0.288 291 I C -0.326 175.682 176.117 -0.183 0.000 1.048 291 I CA -0.528 60.673 61.300 -0.166 0.000 1.062 291 I CB 2.023 39.864 38.000 -0.265 0.000 1.238 291 I HN 0.666 nan 8.210 nan 0.000 0.426 292 E N 5.913 125.997 120.200 -0.193 0.000 2.191 292 E HA 0.175 4.525 4.350 -0.001 0.000 0.278 292 E C -0.788 175.686 176.600 -0.211 0.000 0.972 292 E CA -0.421 55.905 56.400 -0.122 0.000 0.804 292 E CB 1.013 30.682 29.700 -0.051 0.000 1.110 292 E HN 0.526 nan 8.360 nan 0.000 0.394 293 D N 4.159 124.508 120.400 -0.085 0.000 2.704 293 D HA -0.145 4.494 4.640 -0.001 0.000 0.232 293 D C -1.754 174.186 176.300 -0.600 0.000 1.183 293 D CA 0.550 54.470 54.000 -0.133 0.000 0.647 293 D CB -0.445 40.344 40.800 -0.019 0.000 1.013 293 D HN 0.488 nan 8.370 nan 0.000 0.415 294 P HA -0.112 nan 4.420 nan 0.000 0.225 294 P C 0.312 176.626 177.300 -1.644 0.000 1.148 294 P CA 1.008 63.232 63.100 -1.459 0.000 0.779 294 P CB 0.248 30.809 31.700 -1.898 0.000 0.780 295 F N -0.915 118.456 119.950 -0.964 0.000 2.675 295 F HA 0.359 4.885 4.527 -0.001 0.000 0.324 295 F C 0.600 176.290 175.800 -0.183 0.000 1.106 295 F CA -1.406 56.206 58.000 -0.647 0.000 0.970 295 F CB -0.013 38.577 39.000 -0.683 0.000 1.385 295 F HN -0.355 nan 8.300 nan 0.000 0.489 296 D N 0.649 121.166 120.400 0.194 0.000 2.419 296 D HA 0.011 4.650 4.640 -0.001 0.000 0.236 296 D C 1.129 177.454 176.300 0.043 0.000 1.165 296 D CA 0.225 54.169 54.000 -0.094 0.000 0.882 296 D CB 0.797 41.061 40.800 -0.894 0.000 1.201 296 D HN 0.618 nan 8.370 nan 0.000 0.443 297 Q N 1.152 120.908 119.800 -0.073 0.000 2.443 297 Q HA -0.176 4.164 4.340 -0.001 0.000 0.213 297 Q C -0.164 175.691 176.000 -0.241 0.000 0.982 297 Q CA 1.240 56.984 55.803 -0.098 0.000 0.894 297 Q CB 0.146 28.903 28.738 0.031 0.000 0.947 297 Q HN 0.488 nan 8.270 nan 0.000 0.480 298 D N 0.351 120.633 120.400 -0.197 0.000 2.582 298 D HA 0.049 4.688 4.640 -0.001 0.000 0.246 298 D C -0.668 175.605 176.300 -0.044 0.000 1.334 298 D CA -0.044 53.894 54.000 -0.104 0.000 0.805 298 D CB 0.398 41.322 40.800 0.206 0.000 1.087 298 D HN 0.123 nan 8.370 nan 0.000 0.499 299 D N -0.050 120.289 120.400 -0.102 0.000 2.896 299 D HA 0.029 4.668 4.640 -0.001 0.000 0.240 299 D C 1.031 177.436 176.300 0.175 0.000 1.193 299 D CA -0.500 53.546 54.000 0.077 0.000 0.983 299 D CB -0.289 40.579 40.800 0.114 0.000 1.074 299 D HN 0.080 nan 8.370 nan 0.000 0.496 300 W N 1.239 122.613 121.300 0.123 0.000 2.305 300 W HA -0.131 4.529 4.660 -0.001 0.000 0.308 300 W C 2.499 179.091 176.519 0.121 0.000 1.226 300 W CA 1.403 58.806 57.345 0.095 0.000 1.253 300 W CB -0.648 28.814 29.460 0.004 0.000 1.146 300 W HN 0.346 nan 8.180 nan 0.000 0.507 301 G N -0.029 108.936 108.800 0.275 0.000 2.440 301 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 301 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 301 G C 1.669 176.595 174.900 0.042 0.000 1.154 301 G CA 1.682 46.870 45.100 0.148 0.000 0.767 301 G HN 0.358 nan 8.290 nan 0.000 0.552 302 A N 0.007 122.762 122.820 -0.108 0.000 1.898 302 A HA 0.005 4.325 4.320 -0.001 0.000 0.216 302 A C 2.158 179.495 177.584 -0.412 0.000 1.181 302 A CA 1.451 53.163 52.037 -0.542 0.000 0.620 302 A CB -0.679 17.585 19.000 -1.227 0.000 0.819 302 A HN 0.481 nan 8.150 nan 0.000 0.442 303 W N -0.108 121.055 121.300 -0.228 0.000 2.333 303 W HA -0.222 4.438 4.660 -0.000 0.000 0.316 303 W C 2.703 179.280 176.519 0.098 0.000 1.215 303 W CA 1.980 59.354 57.345 0.048 0.000 1.278 303 W CB -0.552 28.887 29.460 -0.034 0.000 1.154 303 W HN 0.512 nan 8.180 nan 0.000 0.486 304 Q N 0.919 120.911 119.800 0.321 0.000 2.061 304 Q HA -0.306 4.033 4.340 -0.001 0.000 0.204 304 Q C 2.300 178.393 176.000 0.154 0.000 0.984 304 Q CA 2.274 58.210 55.803 0.223 0.000 0.846 304 Q CB -0.413 28.441 28.738 0.193 0.000 0.902 304 Q HN 0.269 nan 8.270 nan 0.000 0.421 305 K N -0.660 119.812 120.400 0.120 0.000 2.057 305 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 305 K C 1.931 178.617 176.600 0.143 0.000 1.049 305 K CA 1.351 57.695 56.287 0.095 0.000 0.931 305 K CB -0.290 32.242 32.500 0.054 0.000 0.714 305 K HN 0.231 nan 8.250 nan 0.000 0.440 306 F N 1.678 121.650 119.950 0.037 0.000 2.113 306 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 306 F C 2.063 177.903 175.800 0.066 0.000 1.103 306 F CA 1.703 59.760 58.000 0.096 0.000 1.248 306 F CB -0.638 38.511 39.000 0.249 0.000 0.999 306 F HN -0.030 nan 8.300 nan 0.000 0.475 307 T N 0.467 115.032 114.554 0.019 0.000 2.788 307 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 307 T C 2.143 176.769 174.700 -0.123 0.000 1.044 307 T CA 1.356 63.395 62.100 -0.100 0.000 1.139 307 T CB -0.715 68.183 68.868 0.050 0.000 0.867 307 T HN 0.343 nan 8.240 nan 0.000 0.454 308 A N 1.309 124.101 122.820 -0.046 0.000 2.014 308 A HA 0.007 4.327 4.320 -0.001 0.000 0.218 308 A C 2.435 179.977 177.584 -0.070 0.000 1.163 308 A CA 1.660 53.674 52.037 -0.037 0.000 0.652 308 A CB -0.338 18.667 19.000 0.009 0.000 0.808 308 A HN 0.585 nan 8.150 nan 0.000 0.449 309 S N -1.490 114.145 115.700 -0.108 0.000 2.506 309 S HA 0.419 4.889 4.470 -0.001 0.000 0.219 309 S C 1.965 176.451 174.600 -0.189 0.000 1.031 309 S CA 0.698 58.837 58.200 -0.102 0.000 0.911 309 S CB -0.181 63.002 63.200 -0.029 0.000 0.812 309 S HN 0.673 nan 8.310 nan 0.000 0.497 310 A N 2.010 124.574 122.820 -0.427 0.000 1.933 310 A HA 0.392 4.712 4.320 -0.001 0.000 0.218 310 A C 2.047 179.471 177.584 -0.267 0.000 1.175 310 A CA 1.287 53.004 52.037 -0.533 0.000 0.628 310 A CB -1.536 16.662 19.000 -1.336 0.000 0.814 310 A HN 1.623 nan 8.150 nan 0.000 0.444 311 G N -1.083 107.586 108.800 -0.219 0.000 2.147 311 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 311 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 311 G C 0.174 175.014 174.900 -0.100 0.000 1.005 311 G CA 0.743 45.770 45.100 -0.122 0.000 0.713 311 G HN 1.662 nan 8.290 nan 0.000 0.515 312 I N -4.754 115.733 120.570 -0.138 0.000 3.354 312 I HA 0.745 4.914 4.170 -0.001 0.000 0.316 312 I C -0.132 175.931 176.117 -0.089 0.000 1.182 312 I CA -1.602 59.651 61.300 -0.079 0.000 0.942 312 I CB 1.533 39.508 38.000 -0.041 0.000 1.299 312 I HN 0.057 nan 8.210 nan 0.000 0.473 313 Q N 1.631 121.406 119.800 -0.041 0.000 2.313 313 Q HA 0.449 4.789 4.340 -0.001 0.000 0.266 313 Q C -1.611 174.358 176.000 -0.052 0.000 0.989 313 Q CA -0.371 55.401 55.803 -0.053 0.000 0.890 313 Q CB 1.223 29.963 28.738 0.003 0.000 1.200 313 Q HN 0.585 nan 8.270 nan 0.000 0.396 314 V N 5.524 125.390 119.914 -0.080 0.000 2.376 314 V HA 0.284 4.404 4.120 -0.001 0.000 0.287 314 V C -0.533 175.542 176.094 -0.031 0.000 1.015 314 V CA -0.766 61.519 62.300 -0.025 0.000 0.834 314 V CB 1.673 33.516 31.823 0.033 0.000 1.001 314 V HN 0.619 nan 8.190 nan 0.000 0.428 315 V N 3.937 123.859 119.914 0.013 0.000 2.407 315 V HA 0.632 4.752 4.120 -0.001 0.000 0.278 315 V C 0.926 177.116 176.094 0.160 0.000 1.037 315 V CA -0.341 61.973 62.300 0.023 0.000 0.900 315 V CB 1.492 33.324 31.823 0.015 0.000 0.983 315 V HN 0.895 nan 8.190 nan 0.000 0.459 316 G N 2.066 110.889 108.800 0.037 0.000 2.338 316 G HA2 0.454 4.413 3.960 -0.001 0.000 0.298 316 G HA3 0.454 4.413 3.960 -0.001 0.000 0.298 316 G C -0.133 174.777 174.900 0.017 0.000 1.140 316 G CA -0.056 45.024 45.100 -0.032 0.000 0.860 316 G HN 0.753 nan 8.290 nan 0.000 0.470 317 D N 0.476 120.900 120.400 0.040 0.000 3.054 317 D HA -0.013 4.627 4.640 -0.001 0.000 0.209 317 D C 1.365 177.673 176.300 0.013 0.000 1.527 317 D CA 0.076 54.100 54.000 0.041 0.000 1.427 317 D CB 0.143 40.978 40.800 0.059 0.000 1.059 317 D HN 0.177 nan 8.370 nan 0.000 0.243 318 D N 0.388 120.801 120.400 0.022 0.000 2.264 318 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 318 D C 2.063 178.342 176.300 -0.036 0.000 0.966 318 D CA 0.269 54.281 54.000 0.021 0.000 0.864 318 D CB 0.038 40.852 40.800 0.023 0.000 0.933 318 D HN 0.181 nan 8.370 nan 0.000 0.499 319 L N 0.836 121.949 121.223 -0.183 0.000 2.017 319 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 319 L C 2.230 178.895 176.870 -0.341 0.000 1.073 319 L CA 2.067 56.602 54.840 -0.509 0.000 0.745 319 L CB -0.728 40.620 42.059 -1.186 0.000 0.894 319 L HN 0.081 nan 8.230 nan 0.000 0.432 320 T N -3.751 110.686 114.554 -0.194 0.000 3.037 320 T HA 0.096 4.446 4.350 -0.001 0.000 0.252 320 T C 1.011 175.709 174.700 -0.004 0.000 1.073 320 T CA 0.430 62.495 62.100 -0.059 0.000 1.091 320 T CB -0.693 68.198 68.868 0.038 0.000 0.935 320 T HN 0.656 nan 8.240 nan 0.000 0.488 321 V N 0.509 120.431 119.914 0.014 0.000 5.257 321 V HA -0.270 3.850 4.120 -0.001 0.000 0.265 321 V C 0.467 176.585 176.094 0.040 0.000 0.646 321 V CA 0.780 63.107 62.300 0.045 0.000 0.650 321 V CB -3.580 28.294 31.823 0.085 0.000 0.424 321 V HN 0.719 nan 8.190 nan 0.000 0.862 322 T N -1.125 113.454 114.554 0.042 0.000 3.830 322 T HA -0.281 4.069 4.350 -0.001 0.000 0.351 322 T C 0.310 175.023 174.700 0.021 0.000 0.758 322 T CA 1.635 63.759 62.100 0.039 0.000 1.857 322 T CB -1.491 67.401 68.868 0.040 0.000 1.864 322 T HN 1.300 nan 8.240 nan 0.000 0.772 323 N N 0.631 119.339 118.700 0.014 0.000 2.476 323 N HA 0.297 5.037 4.740 -0.001 0.000 0.257 323 N C -1.839 173.656 175.510 -0.024 0.000 0.970 323 N CA -2.364 50.684 53.050 -0.003 0.000 0.938 323 N CB 2.108 40.596 38.487 0.001 0.000 1.144 323 N HN -0.093 nan 8.380 nan 0.000 0.500 324 P HA -0.163 nan 4.420 nan 0.000 0.217 324 P C 0.677 177.934 177.300 -0.072 0.000 1.151 324 P CA 1.713 64.774 63.100 -0.064 0.000 0.849 324 P CB 0.464 32.128 31.700 -0.060 0.000 0.787 325 K N -1.005 119.360 120.400 -0.059 0.000 2.097 325 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 325 K C 2.233 178.793 176.600 -0.067 0.000 1.050 325 K CA 0.955 57.202 56.287 -0.067 0.000 0.938 325 K CB -0.151 32.312 32.500 -0.061 0.000 0.718 325 K HN 0.031 nan 8.250 nan 0.000 0.442 326 R N 0.755 121.227 120.500 -0.047 0.000 2.073 326 R HA -0.000 4.340 4.340 -0.001 0.000 0.229 326 R C 2.305 178.632 176.300 0.045 0.000 1.120 326 R CA 1.052 57.148 56.100 -0.006 0.000 0.967 326 R CB -0.553 29.734 30.300 -0.022 0.000 0.862 326 R HN 0.236 nan 8.270 nan 0.000 0.436 327 I N 1.132 121.700 120.570 -0.004 0.000 2.208 327 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 327 I C 2.630 178.668 176.117 -0.131 0.000 1.097 327 I CA 1.407 62.676 61.300 -0.053 0.000 1.363 327 I CB -0.485 37.418 38.000 -0.162 0.000 1.051 327 I HN 0.098 nan 8.210 nan 0.000 0.413 328 A N 0.721 123.465 122.820 -0.126 0.000 1.908 328 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 328 A C 2.405 179.939 177.584 -0.083 0.000 1.181 328 A CA 2.175 54.133 52.037 -0.132 0.000 0.627 328 A CB -0.574 18.357 19.000 -0.115 0.000 0.818 328 A HN 0.405 nan 8.150 nan 0.000 0.445 329 K N -0.422 119.940 120.400 -0.063 0.000 2.025 329 K HA -0.047 4.273 4.320 -0.001 0.000 0.207 329 K C 2.178 178.815 176.600 0.062 0.000 1.049 329 K CA 1.218 57.448 56.287 -0.095 0.000 0.933 329 K CB -0.371 31.971 32.500 -0.264 0.000 0.714 329 K HN 0.334 nan 8.250 nan 0.000 0.438 330 A N 1.156 124.130 122.820 0.256 0.000 1.908 330 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 330 A C 2.281 180.138 177.584 0.455 0.000 1.181 330 A CA 1.992 54.309 52.037 0.466 0.000 0.627 330 A CB -0.982 18.329 19.000 0.518 0.000 0.818 330 A HN 0.349 nan 8.150 nan 0.000 0.445 331 V N -1.432 118.641 119.914 0.265 0.000 2.307 331 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 331 V C 1.932 178.118 176.094 0.153 0.000 1.045 331 V CA 2.311 64.734 62.300 0.205 0.000 1.024 331 V CB -1.171 30.524 31.823 -0.214 0.000 0.651 331 V HN 0.498 nan 8.190 nan 0.000 0.449 332 N N 1.006 119.743 118.700 0.062 0.000 2.094 332 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 332 N C 1.805 177.354 175.510 0.066 0.000 1.023 332 N CA 2.263 55.332 53.050 0.032 0.000 0.857 332 N CB -0.300 38.173 38.487 -0.024 0.000 1.013 332 N HN 0.726 nan 8.380 nan 0.000 0.426 333 E N 0.637 120.901 120.200 0.107 0.000 2.479 333 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 333 E C -0.292 176.416 176.600 0.180 0.000 1.049 333 E CA -0.090 56.389 56.400 0.130 0.000 0.870 333 E CB 0.198 29.992 29.700 0.157 0.000 0.944 333 E HN 0.228 nan 8.360 nan 0.000 0.492 334 K N 0.229 120.754 120.400 0.210 0.000 3.077 334 K HA -0.207 4.113 4.320 -0.001 0.000 0.264 334 K C 0.799 177.520 176.600 0.202 0.000 1.008 334 K CA 0.293 56.706 56.287 0.211 0.000 0.740 334 K CB -1.630 30.955 32.500 0.142 0.000 1.273 334 K HN 0.049 nan 8.250 nan 0.000 0.477 335 S N -0.871 114.981 115.700 0.253 0.000 2.382 335 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 335 S C 1.280 176.006 174.600 0.209 0.000 1.027 335 S CA 1.072 59.416 58.200 0.238 0.000 0.991 335 S CB -0.417 62.869 63.200 0.143 0.000 0.823 335 S HN 0.714 nan 8.310 nan 0.000 0.469 336 C N 0.458 119.751 119.300 -0.012 0.000 3.292 336 C HA 0.634 5.094 4.460 -0.001 0.000 0.369 336 C C -0.143 174.439 174.990 -0.679 0.000 1.664 336 C CA -0.754 58.141 59.018 -0.205 0.000 1.204 336 C CB 0.973 28.578 27.740 -0.225 0.000 1.978 336 C HN 0.534 nan 8.230 nan 0.000 0.435 337 N N -1.197 117.026 118.700 -0.795 0.000 2.232 337 N HA 0.360 5.099 4.740 -0.001 0.000 0.240 337 N C -0.607 174.427 175.510 -0.793 0.000 1.307 337 N CA -0.054 52.418 53.050 -0.964 0.000 0.859 337 N CB 1.063 39.334 38.487 -0.361 0.000 1.260 337 N HN 0.897 nan 8.380 nan 0.000 0.501 338 C N 1.039 119.874 119.300 -0.775 0.000 3.090 338 C HA 0.603 5.063 4.460 -0.001 0.000 0.347 338 C C -1.622 173.292 174.990 -0.126 0.000 1.147 338 C CA -0.863 58.018 59.018 -0.229 0.000 1.305 338 C CB 1.243 28.921 27.740 -0.105 0.000 1.692 338 C HN 0.410 nan 8.230 nan 0.000 0.506 339 L N 5.133 126.475 121.223 0.198 0.000 2.307 339 L HA 0.779 5.119 4.340 -0.001 0.000 0.284 339 L C -0.779 176.171 176.870 0.133 0.000 1.023 339 L CA -0.217 54.773 54.840 0.250 0.000 0.810 339 L CB 1.392 43.682 42.059 0.384 0.000 1.231 339 L HN 0.741 nan 8.230 nan 0.000 0.423 340 L N 5.311 126.593 121.223 0.098 0.000 2.281 340 L HA 0.439 4.779 4.340 -0.001 0.000 0.285 340 L C -0.878 176.042 176.870 0.083 0.000 1.074 340 L CA -0.006 54.882 54.840 0.080 0.000 0.817 340 L CB 1.095 43.197 42.059 0.071 0.000 1.168 340 L HN 0.726 nan 8.230 nan 0.000 0.434 341 L N 6.236 127.506 121.223 0.078 0.000 2.259 341 L HA 0.417 4.757 4.340 -0.001 0.000 0.288 341 L C -0.632 176.282 176.870 0.073 0.000 1.051 341 L CA 0.169 55.053 54.840 0.073 0.000 0.824 341 L CB 0.155 42.254 42.059 0.068 0.000 1.206 341 L HN 0.552 nan 8.230 nan 0.000 0.429 342 K N 4.185 124.625 120.400 0.067 0.000 2.521 342 K HA 0.219 4.539 4.320 -0.001 0.000 0.248 342 K C 1.087 177.715 176.600 0.047 0.000 0.978 342 K CA -0.356 55.970 56.287 0.064 0.000 0.947 342 K CB 1.725 34.261 32.500 0.060 0.000 1.165 342 K HN 0.545 nan 8.250 nan 0.000 0.445 343 V N 0.279 120.221 119.914 0.048 0.000 2.370 343 V HA -0.333 3.787 4.120 -0.001 0.000 0.252 343 V C 1.662 177.755 176.094 -0.002 0.000 1.068 343 V CA 2.137 64.449 62.300 0.020 0.000 1.061 343 V CB -0.580 31.240 31.823 -0.005 0.000 0.656 343 V HN 0.877 nan 8.190 nan 0.000 0.455 344 N N 0.236 118.936 118.700 -0.000 0.000 2.461 344 N HA -0.111 4.629 4.740 -0.001 0.000 0.188 344 N C 1.670 177.184 175.510 0.006 0.000 1.134 344 N CA 1.086 54.132 53.050 -0.007 0.000 0.878 344 N CB -0.193 38.286 38.487 -0.014 0.000 0.972 344 N HN 0.724 nan 8.380 nan 0.000 0.456 345 Q N -0.377 119.434 119.800 0.018 0.000 2.389 345 Q HA 0.090 4.430 4.340 -0.001 0.000 0.204 345 Q C 1.123 177.138 176.000 0.025 0.000 0.944 345 Q CA 0.627 56.446 55.803 0.027 0.000 0.908 345 Q CB 0.317 29.078 28.738 0.038 0.000 1.002 345 Q HN 0.349 nan 8.270 nan 0.000 0.493 346 I N -2.165 118.415 120.570 0.016 0.000 4.124 346 I HA 0.229 4.398 4.170 -0.001 0.000 0.311 346 I C 0.986 177.104 176.117 0.001 0.000 1.259 346 I CA 1.141 62.447 61.300 0.010 0.000 1.315 346 I CB 1.121 39.126 38.000 0.009 0.000 1.223 346 I HN 0.152 nan 8.210 nan 0.000 0.441 347 G N 0.753 109.550 108.800 -0.006 0.000 2.179 347 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 347 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 347 G C 0.285 175.172 174.900 -0.022 0.000 0.990 347 G CA 0.305 45.397 45.100 -0.014 0.000 0.646 347 G HN 0.992 nan 8.290 nan 0.000 0.517 348 S N -1.803 113.882 115.700 -0.025 0.000 2.550 348 S HA 0.663 5.133 4.470 -0.001 0.000 0.270 348 S C 0.763 175.346 174.600 -0.029 0.000 1.145 348 S CA 0.128 58.309 58.200 -0.031 0.000 0.852 348 S CB 1.865 65.056 63.200 -0.015 0.000 1.119 348 S HN 0.836 nan 8.310 nan 0.000 0.465 349 V N 1.908 121.800 119.914 -0.036 0.000 2.358 349 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 349 V C 2.719 178.823 176.094 0.017 0.000 1.047 349 V CA 2.640 64.942 62.300 0.004 0.000 1.035 349 V CB -1.366 30.473 31.823 0.028 0.000 0.658 349 V HN 1.032 nan 8.190 nan 0.000 0.452 350 T N -0.190 114.366 114.554 0.002 0.000 2.684 350 T HA -0.239 4.111 4.350 -0.001 0.000 0.267 350 T C 1.804 176.500 174.700 -0.007 0.000 1.036 350 T CA 1.908 64.005 62.100 -0.004 0.000 1.148 350 T CB -0.269 68.594 68.868 -0.008 0.000 0.863 350 T HN 0.601 nan 8.240 nan 0.000 0.436 351 E N 0.690 120.886 120.200 -0.007 0.000 2.150 351 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 351 E C 2.568 179.166 176.600 -0.003 0.000 0.985 351 E CA 0.947 57.341 56.400 -0.009 0.000 0.814 351 E CB -0.059 29.635 29.700 -0.010 0.000 0.752 351 E HN 0.313 nan 8.360 nan 0.000 0.466 352 S N 0.917 116.621 115.700 0.008 0.000 2.368 352 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 352 S C 1.975 176.586 174.600 0.019 0.000 1.029 352 S CA 0.695 58.908 58.200 0.022 0.000 0.988 352 S CB -0.111 63.115 63.200 0.044 0.000 0.838 352 S HN 0.206 nan 8.310 nan 0.000 0.462 353 L N 1.371 122.603 121.223 0.015 0.000 2.046 353 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 353 L C 2.675 179.537 176.870 -0.014 0.000 1.077 353 L CA 1.351 56.192 54.840 0.002 0.000 0.747 353 L CB -0.798 41.257 42.059 -0.007 0.000 0.896 353 L HN 0.414 nan 8.230 nan 0.000 0.432 354 Q N -0.182 119.606 119.800 -0.020 0.000 2.124 354 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 354 Q C 2.413 178.387 176.000 -0.043 0.000 0.977 354 Q CA 1.583 57.366 55.803 -0.034 0.000 0.850 354 Q CB -0.228 28.490 28.738 -0.034 0.000 0.901 354 Q HN 0.550 nan 8.270 nan 0.000 0.429 355 A N 0.408 123.210 122.820 -0.030 0.000 1.898 355 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 355 A C 2.308 179.872 177.584 -0.034 0.000 1.181 355 A CA 1.301 53.317 52.037 -0.035 0.000 0.620 355 A CB -1.184 17.812 19.000 -0.007 0.000 0.819 355 A HN 0.566 nan 8.150 nan 0.000 0.442 356 C N -0.146 119.148 119.300 -0.010 0.000 2.436 356 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 356 C C 2.681 177.656 174.990 -0.025 0.000 1.241 356 C CA 1.611 60.630 59.018 0.001 0.000 1.721 356 C CB -0.908 26.838 27.740 0.010 0.000 2.043 356 C HN 0.522 nan 8.230 nan 0.000 0.472 357 K N 0.509 120.887 120.400 -0.038 0.000 2.147 357 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 357 K C 1.789 178.339 176.600 -0.083 0.000 1.049 357 K CA 0.968 57.225 56.287 -0.051 0.000 0.936 357 K CB -0.949 31.523 32.500 -0.047 0.000 0.722 357 K HN 0.539 nan 8.250 nan 0.000 0.446 358 L N 1.190 122.349 121.223 -0.107 0.000 2.027 358 L HA -0.069 4.271 4.340 -0.001 0.000 0.206 358 L C 2.244 178.965 176.870 -0.248 0.000 1.074 358 L CA 1.928 56.668 54.840 -0.166 0.000 0.745 358 L CB -0.872 41.080 42.059 -0.178 0.000 0.898 358 L HN 0.138 nan 8.230 nan 0.000 0.433 359 A N -1.030 121.638 122.820 -0.254 0.000 1.883 359 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 359 A C 2.208 179.702 177.584 -0.150 0.000 1.186 359 A CA 2.032 53.873 52.037 -0.327 0.000 0.624 359 A CB -0.690 18.285 19.000 -0.041 0.000 0.822 359 A HN 0.667 nan 8.150 nan 0.000 0.444 360 Q N -0.827 118.939 119.800 -0.057 0.000 2.084 360 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 360 Q C 2.425 178.397 176.000 -0.047 0.000 0.978 360 Q CA 1.306 57.098 55.803 -0.019 0.000 0.844 360 Q CB -0.400 28.330 28.738 -0.012 0.000 0.898 360 Q HN 0.690 nan 8.270 nan 0.000 0.426 361 A N 1.475 124.247 122.820 -0.080 0.000 1.940 361 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 361 A C 1.666 179.199 177.584 -0.085 0.000 1.176 361 A CA 1.394 53.385 52.037 -0.077 0.000 0.631 361 A CB -0.361 18.587 19.000 -0.088 0.000 0.814 361 A HN 0.298 nan 8.150 nan 0.000 0.446 362 N N -0.927 117.689 118.700 -0.141 0.000 2.461 362 N HA 0.098 4.838 4.740 -0.001 0.000 0.188 362 N C 1.124 176.615 175.510 -0.032 0.000 1.134 362 N CA 1.014 53.976 53.050 -0.146 0.000 0.878 362 N CB 0.354 38.639 38.487 -0.338 0.000 0.972 362 N HN 0.665 nan 8.380 nan 0.000 0.456 363 G N -0.088 108.721 108.800 0.015 0.000 2.176 363 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.253 363 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.253 363 G C -0.237 174.799 174.900 0.227 0.000 0.979 363 G CA -0.221 44.935 45.100 0.095 0.000 0.641 363 G HN 0.177 nan 8.290 nan 0.000 0.530 364 W N 0.790 122.074 121.300 -0.026 0.000 2.129 364 W HA 0.636 5.296 4.660 -0.000 0.000 0.349 364 W C 1.105 177.604 176.519 -0.033 0.000 1.279 364 W CA 0.016 57.347 57.345 -0.023 0.000 1.306 364 W CB 0.330 29.783 29.460 -0.012 0.000 1.140 364 W HN 0.414 nan 8.180 nan 0.000 0.613 365 G N -0.059 108.852 108.800 0.184 0.000 2.557 365 G HA2 0.568 4.528 3.960 -0.001 0.000 0.292 365 G HA3 0.568 4.528 3.960 -0.001 0.000 0.292 365 G C -1.610 173.373 174.900 0.137 0.000 1.237 365 G CA -0.595 44.555 45.100 0.082 0.000 0.978 365 G HN 0.280 nan 8.290 nan 0.000 0.498 366 V N 0.542 120.512 119.914 0.092 0.000 2.711 366 V HA 0.435 4.555 4.120 -0.001 0.000 0.304 366 V C -0.454 175.683 176.094 0.072 0.000 1.097 366 V CA -0.495 61.865 62.300 0.100 0.000 0.906 366 V CB 1.816 33.691 31.823 0.087 0.000 1.015 366 V HN 0.837 nan 8.190 nan 0.000 0.427 367 M N 5.475 125.118 119.600 0.071 0.000 2.125 367 M HA 0.611 5.091 4.480 -0.001 0.000 0.321 367 M C -1.196 175.132 176.300 0.046 0.000 0.983 367 M CA -0.483 54.851 55.300 0.056 0.000 0.934 367 M CB 1.498 34.131 32.600 0.056 0.000 1.542 367 M HN 0.475 nan 8.290 nan 0.000 0.424 368 V N 3.669 123.600 119.914 0.029 0.000 2.715 368 V HA 0.335 4.455 4.120 -0.001 0.000 0.299 368 V C 0.173 176.277 176.094 0.016 0.000 1.054 368 V CA 0.076 62.392 62.300 0.027 0.000 1.077 368 V CB 1.299 33.126 31.823 0.007 0.000 0.972 368 V HN 0.912 nan 8.190 nan 0.000 0.484 369 S N 2.549 118.280 115.700 0.051 0.000 2.569 369 S HA 0.566 5.036 4.470 -0.001 0.000 0.280 369 S C -0.474 174.224 174.600 0.162 0.000 1.111 369 S CA -0.821 57.433 58.200 0.089 0.000 0.887 369 S CB 1.219 64.508 63.200 0.148 0.000 1.095 369 S HN 0.974 nan 8.310 nan 0.000 0.476 370 H N 1.508 120.578 119.070 0.000 0.000 2.417 370 H HA 0.737 5.293 4.556 -0.001 0.000 0.325 370 H C -0.211 175.121 175.328 0.006 0.000 1.549 370 H CA -1.148 54.896 56.048 -0.006 0.000 1.476 370 H CB 0.423 30.166 29.762 -0.031 0.000 1.732 370 H HN 0.279 nan 8.280 nan 0.000 0.695 371 R N -0.362 120.084 120.500 -0.090 0.000 2.892 371 R HA 0.139 4.478 4.340 -0.001 0.000 0.265 371 R C 1.063 177.103 176.300 -0.433 0.000 1.025 371 R CA -0.377 55.606 56.100 -0.195 0.000 0.982 371 R CB 1.515 31.764 30.300 -0.084 0.000 1.185 371 R HN 0.914 nan 8.270 nan 0.000 0.484 372 S N -0.835 114.624 115.700 -0.402 0.000 2.442 372 S HA -0.038 4.432 4.470 -0.001 0.000 0.236 372 S C 1.052 175.468 174.600 -0.305 0.000 1.007 372 S CA 0.699 58.587 58.200 -0.519 0.000 0.965 372 S CB -0.046 62.664 63.200 -0.816 0.000 0.773 372 S HN 0.661 nan 8.310 nan 0.000 0.504 373 G N 1.446 110.130 108.800 -0.194 0.000 2.468 373 G HA2 0.550 4.509 3.960 -0.001 0.000 0.320 373 G HA3 0.550 4.509 3.960 -0.001 0.000 0.320 373 G C -0.427 174.424 174.900 -0.081 0.000 1.137 373 G CA -0.451 44.584 45.100 -0.107 0.000 0.984 373 G HN 0.102 nan 8.290 nan 0.000 0.462 374 E N 0.379 120.544 120.200 -0.057 0.000 2.396 374 E HA 0.693 5.042 4.350 -0.001 0.000 0.251 374 E C 0.298 176.898 176.600 -0.000 0.000 0.949 374 E CA -0.441 55.946 56.400 -0.021 0.000 0.834 374 E CB 2.164 31.866 29.700 0.003 0.000 1.309 374 E HN 0.578 nan 8.360 nan 0.000 0.405 375 T N -2.891 111.670 114.554 0.012 0.000 2.716 375 T HA 0.218 4.568 4.350 -0.001 0.000 0.286 375 T C 0.667 175.382 174.700 0.026 0.000 1.052 375 T CA -0.659 61.453 62.100 0.019 0.000 1.024 375 T CB 0.945 69.820 68.868 0.011 0.000 1.349 375 T HN 0.399 nan 8.240 nan 0.000 0.525 376 E N 0.315 120.532 120.200 0.029 0.000 2.516 376 E HA -0.052 4.298 4.350 -0.001 0.000 0.199 376 E C 0.178 176.798 176.600 0.033 0.000 1.069 376 E CA 0.037 56.455 56.400 0.031 0.000 0.876 376 E CB -0.320 29.399 29.700 0.032 0.000 0.843 376 E HN 0.734 nan 8.360 nan 0.000 0.530 377 D N 1.994 122.416 120.400 0.036 0.000 2.443 377 D HA -0.036 4.604 4.640 -0.001 0.000 0.239 377 D C 0.316 176.653 176.300 0.063 0.000 1.136 377 D CA 0.945 54.977 54.000 0.054 0.000 0.879 377 D CB 1.020 41.852 40.800 0.052 0.000 1.195 377 D HN 0.147 nan 8.370 nan 0.000 0.443 378 T N 0.875 115.478 114.554 0.081 0.000 3.200 378 T HA 0.030 4.380 4.350 -0.001 0.000 0.284 378 T C 1.496 176.244 174.700 0.081 0.000 1.009 378 T CA -0.592 61.540 62.100 0.054 0.000 0.907 378 T CB -0.499 68.383 68.868 0.023 0.000 1.120 378 T HN 0.392 nan 8.240 nan 0.000 0.534 379 F N 3.373 123.321 119.950 -0.003 0.000 2.087 379 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 379 F C 1.816 177.614 175.800 -0.004 0.000 1.100 379 F CA 2.103 60.105 58.000 0.005 0.000 1.226 379 F CB -0.249 38.755 39.000 0.007 0.000 0.983 379 F HN 0.386 nan 8.300 nan 0.000 0.479 380 I N -1.327 119.339 120.570 0.160 0.000 2.756 380 I HA -0.060 4.110 4.170 -0.001 0.000 0.262 380 I C 2.170 178.233 176.117 -0.090 0.000 1.225 380 I CA 1.182 62.509 61.300 0.045 0.000 1.472 380 I CB -1.128 36.920 38.000 0.081 0.000 1.094 380 I HN 0.144 nan 8.210 nan 0.000 0.454 381 A N 1.874 124.626 122.820 -0.113 0.000 1.872 381 A HA -0.176 4.143 4.320 -0.001 0.000 0.214 381 A C 1.796 179.286 177.584 -0.156 0.000 1.187 381 A CA 2.073 54.023 52.037 -0.146 0.000 0.614 381 A CB -0.805 18.116 19.000 -0.132 0.000 0.826 381 A HN 0.471 nan 8.150 nan 0.000 0.442 382 D N -0.651 119.651 120.400 -0.164 0.000 2.178 382 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 382 D C 1.771 177.957 176.300 -0.190 0.000 0.974 382 D CA 0.893 54.821 54.000 -0.121 0.000 0.841 382 D CB -0.132 40.582 40.800 -0.143 0.000 0.953 382 D HN 0.316 nan 8.370 nan 0.000 0.478 383 L N 0.356 121.382 121.223 -0.330 0.000 1.989 383 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 383 L C 2.176 178.978 176.870 -0.113 0.000 1.071 383 L CA 1.419 56.107 54.840 -0.253 0.000 0.749 383 L CB -0.721 41.231 42.059 -0.179 0.000 0.890 383 L HN 0.028 nan 8.230 nan 0.000 0.431 384 V N -1.285 118.571 119.914 -0.097 0.000 2.490 384 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 384 V C 2.386 178.433 176.094 -0.079 0.000 1.061 384 V CA 1.808 64.066 62.300 -0.070 0.000 1.064 384 V CB 0.027 31.809 31.823 -0.069 0.000 0.670 384 V HN 0.346 nan 8.190 nan 0.000 0.461 385 V N 0.679 120.527 119.914 -0.110 0.000 2.307 385 V HA -0.096 4.024 4.120 -0.001 0.000 0.245 385 V C 2.681 178.737 176.094 -0.063 0.000 1.045 385 V CA 2.111 64.335 62.300 -0.127 0.000 1.024 385 V CB -1.249 30.433 31.823 -0.235 0.000 0.651 385 V HN 0.629 nan 8.190 nan 0.000 0.449 386 G N -0.724 108.065 108.800 -0.018 0.000 2.443 386 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.219 386 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.219 386 G C 1.454 176.343 174.900 -0.017 0.000 1.131 386 G CA 0.405 45.512 45.100 0.012 0.000 0.775 386 G HN 0.484 nan 8.290 nan 0.000 0.547 387 L N -0.282 120.923 121.223 -0.030 0.000 2.558 387 L HA 0.138 4.478 4.340 -0.001 0.000 0.225 387 L C 1.126 177.983 176.870 -0.021 0.000 1.128 387 L CA -0.433 54.393 54.840 -0.023 0.000 0.868 387 L CB -0.109 41.941 42.059 -0.016 0.000 1.006 387 L HN 0.178 nan 8.230 nan 0.000 0.454 388 C N 0.813 120.096 119.300 -0.028 0.000 4.268 388 C HA -0.191 4.268 4.460 -0.001 0.000 0.299 388 C C 2.262 177.238 174.990 -0.023 0.000 1.429 388 C CA 0.946 59.946 59.018 -0.030 0.000 2.018 388 C CB -2.836 24.889 27.740 -0.024 0.000 1.277 388 C HN 0.730 nan 8.230 nan 0.000 0.767 389 T N -2.852 111.692 114.554 -0.017 0.000 3.055 389 T HA 0.307 4.657 4.350 -0.001 0.000 0.265 389 T C 1.823 176.524 174.700 0.000 0.000 1.111 389 T CA 1.877 63.977 62.100 -0.001 0.000 1.118 389 T CB 0.006 68.883 68.868 0.015 0.000 0.909 389 T HN 2.225 nan 8.240 nan 0.000 0.501 390 G N 1.334 110.126 108.800 -0.012 0.000 2.205 390 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.261 390 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.261 390 G C -0.105 174.817 174.900 0.038 0.000 0.980 390 G CA 0.397 45.491 45.100 -0.011 0.000 0.632 390 G HN 1.056 nan 8.290 nan 0.000 0.533 391 Q N -1.021 118.808 119.800 0.048 0.000 2.309 391 Q HA 0.805 5.145 4.340 -0.001 0.000 0.273 391 Q C -1.083 174.928 176.000 0.018 0.000 1.040 391 Q CA -1.133 54.705 55.803 0.057 0.000 0.834 391 Q CB 2.633 31.459 28.738 0.147 0.000 1.345 391 Q HN 0.753 nan 8.270 nan 0.000 0.414 392 I N 1.526 122.090 120.570 -0.010 0.000 2.692 392 I HA 0.449 4.618 4.170 -0.001 0.000 0.293 392 I C -1.943 174.116 176.117 -0.096 0.000 1.200 392 I CA -0.711 60.562 61.300 -0.046 0.000 1.036 392 I CB 2.272 40.239 38.000 -0.055 0.000 1.258 392 I HN 0.804 nan 8.210 nan 0.000 0.421 393 K N 4.122 124.440 120.400 -0.136 0.000 2.358 393 K HA 0.514 4.834 4.320 -0.001 0.000 0.260 393 K C -0.770 175.517 176.600 -0.521 0.000 0.956 393 K CA -0.577 55.584 56.287 -0.211 0.000 0.834 393 K CB 1.943 34.384 32.500 -0.098 0.000 1.102 393 K HN 0.483 nan 8.250 nan 0.000 0.431 394 T N 1.846 116.037 114.554 -0.605 0.000 3.672 394 T HA 0.382 4.732 4.350 -0.001 0.000 0.296 394 T C -0.075 174.345 174.700 -0.466 0.000 0.979 394 T CA 0.374 61.874 62.100 -1.000 0.000 1.013 394 T CB -0.394 68.095 68.868 -0.632 0.000 1.184 394 T HN 1.172 nan 8.240 nan 0.000 0.477 395 G N 1.023 109.735 108.800 -0.147 0.000 2.541 395 G HA2 0.385 4.344 3.960 -0.001 0.000 0.686 395 G HA3 0.385 4.344 3.960 -0.001 0.000 0.686 395 G C -0.103 175.012 174.900 0.359 0.000 1.286 395 G CA -0.403 44.862 45.100 0.275 0.000 0.894 395 G HN 0.877 nan 8.290 nan 0.000 0.575 396 A N 0.543 123.484 122.820 0.202 0.000 2.327 396 A HA 0.776 5.096 4.320 -0.001 0.000 0.255 396 A C -1.097 176.434 177.584 -0.088 0.000 1.099 396 A CA -0.341 51.704 52.037 0.014 0.000 0.801 396 A CB 0.299 19.179 19.000 -0.200 0.000 1.062 396 A HN 0.851 nan 8.150 nan 0.000 0.496 397 P HA 0.212 nan 4.420 nan 0.000 0.226 397 P C -0.664 176.339 177.300 -0.496 0.000 1.758 397 P CA 0.198 63.009 63.100 -0.482 0.000 0.896 397 P CB -0.585 30.643 31.700 -0.786 0.000 1.784 398 C N 1.345 120.436 119.300 -0.348 0.000 2.880 398 C HA 0.610 5.070 4.460 -0.001 0.000 0.320 398 C C -0.884 174.068 174.990 -0.063 0.000 1.176 398 C CA -0.245 58.633 59.018 -0.233 0.000 1.390 398 C CB 0.530 28.050 27.740 -0.367 0.000 1.846 398 C HN 0.526 nan 8.230 nan 0.000 0.478 399 R N 4.008 124.503 120.500 -0.008 0.000 1.210 399 R HA -0.094 4.246 4.340 -0.001 0.000 0.422 399 R C 0.680 177.004 176.300 0.039 0.000 1.319 399 R CA 0.600 56.712 56.100 0.021 0.000 0.951 399 R CB -1.357 28.954 30.300 0.019 0.000 3.017 399 R HN 0.918 nan 8.270 nan 0.000 0.506 400 S N 1.682 117.407 115.700 0.042 0.000 2.500 400 S HA -0.156 4.314 4.470 -0.001 0.000 0.239 400 S C 1.615 176.242 174.600 0.045 0.000 0.989 400 S CA 1.373 59.602 58.200 0.049 0.000 0.951 400 S CB -0.082 63.144 63.200 0.044 0.000 0.759 400 S HN 0.706 nan 8.310 nan 0.000 0.523 401 E N 1.147 121.371 120.200 0.040 0.000 2.478 401 E HA -0.079 4.271 4.350 -0.001 0.000 0.198 401 E C 1.306 177.928 176.600 0.036 0.000 1.046 401 E CA 0.444 56.865 56.400 0.035 0.000 0.870 401 E CB 0.012 29.730 29.700 0.030 0.000 0.818 401 E HN 0.346 nan 8.360 nan 0.000 0.527 402 R N 0.387 120.917 120.500 0.051 0.000 2.084 402 R HA 0.270 4.610 4.340 -0.001 0.000 0.209 402 R C 2.674 178.993 176.300 0.032 0.000 1.173 402 R CA 0.282 56.408 56.100 0.044 0.000 1.053 402 R CB -0.911 29.480 30.300 0.151 0.000 0.948 402 R HN 0.165 nan 8.270 nan 0.000 0.460 403 L N 1.475 122.793 121.223 0.158 0.000 2.187 403 L HA -0.090 4.250 4.340 -0.001 0.000 0.213 403 L C 2.549 179.496 176.870 0.128 0.000 1.100 403 L CA 1.329 56.305 54.840 0.227 0.000 0.765 403 L CB -0.656 41.496 42.059 0.156 0.000 0.904 403 L HN 0.160 nan 8.230 nan 0.000 0.437 404 A N 0.077 122.931 122.820 0.056 0.000 1.908 404 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 404 A C 2.309 179.895 177.584 0.003 0.000 1.181 404 A CA 1.871 53.929 52.037 0.035 0.000 0.627 404 A CB -0.300 18.714 19.000 0.024 0.000 0.818 404 A HN 0.234 nan 8.150 nan 0.000 0.445 405 K N -1.114 119.237 120.400 -0.082 0.000 2.062 405 K HA -0.034 4.285 4.320 -0.001 0.000 0.205 405 K C 1.692 178.214 176.600 -0.129 0.000 1.051 405 K CA 1.462 57.647 56.287 -0.170 0.000 0.941 405 K CB -0.558 31.741 32.500 -0.335 0.000 0.719 405 K HN 0.575 nan 8.250 nan 0.000 0.440 406 Y N 1.397 121.756 120.300 0.098 0.000 2.224 406 Y HA -0.135 4.415 4.550 -0.001 0.000 0.289 406 Y C 1.835 177.849 175.900 0.189 0.000 1.146 406 Y CA 0.940 59.166 58.100 0.209 0.000 1.182 406 Y CB -0.537 38.079 38.460 0.260 0.000 0.983 406 Y HN 0.124 nan 8.280 nan 0.000 0.524 407 N N -0.048 118.804 118.700 0.253 0.000 2.188 407 N HA -0.175 4.565 4.740 -0.001 0.000 0.184 407 N C 1.881 177.451 175.510 0.100 0.000 1.018 407 N CA 1.283 54.434 53.050 0.167 0.000 0.858 407 N CB -0.469 38.087 38.487 0.116 0.000 0.989 407 N HN 0.351 nan 8.380 nan 0.000 0.426 408 Q N 0.933 120.764 119.800 0.052 0.000 2.119 408 Q HA 0.069 4.409 4.340 -0.001 0.000 0.201 408 Q C 1.976 177.946 176.000 -0.051 0.000 0.972 408 Q CA 1.029 56.836 55.803 0.007 0.000 0.847 408 Q CB -0.310 28.422 28.738 -0.010 0.000 0.903 408 Q HN 0.365 nan 8.270 nan 0.000 0.433 409 L N -0.488 120.665 121.223 -0.117 0.000 2.093 409 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 409 L C 2.268 178.961 176.870 -0.294 0.000 1.085 409 L CA 0.830 55.442 54.840 -0.379 0.000 0.755 409 L CB -0.391 41.185 42.059 -0.803 0.000 0.904 409 L HN 0.286 nan 8.230 nan 0.000 0.435 410 L N -0.652 120.575 121.223 0.007 0.000 2.046 410 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 410 L C 2.838 179.735 176.870 0.044 0.000 1.077 410 L CA 1.319 56.243 54.840 0.140 0.000 0.747 410 L CB -0.442 41.740 42.059 0.206 0.000 0.896 410 L HN 0.218 nan 8.230 nan 0.000 0.432 411 R N -0.135 120.381 120.500 0.027 0.000 2.092 411 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 411 R C 2.243 178.549 176.300 0.011 0.000 1.119 411 R CA 1.223 57.339 56.100 0.028 0.000 0.970 411 R CB -0.353 29.970 30.300 0.039 0.000 0.864 411 R HN 0.359 nan 8.270 nan 0.000 0.440 412 I N 0.649 121.193 120.570 -0.044 0.000 2.252 412 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 412 I C 2.618 178.645 176.117 -0.149 0.000 1.102 412 I CA 1.275 62.507 61.300 -0.113 0.000 1.385 412 I CB -0.279 37.545 38.000 -0.294 0.000 1.064 412 I HN 0.249 nan 8.210 nan 0.000 0.414 413 E N 1.234 121.356 120.200 -0.129 0.000 2.058 413 E HA -0.320 4.029 4.350 -0.001 0.000 0.194 413 E C 2.132 178.720 176.600 -0.020 0.000 0.997 413 E CA 1.755 58.114 56.400 -0.068 0.000 0.801 413 E CB -0.083 29.619 29.700 0.003 0.000 0.746 413 E HN 0.448 nan 8.360 nan 0.000 0.450 414 E N 0.448 120.651 120.200 0.004 0.000 2.058 414 E HA -0.294 4.056 4.350 -0.001 0.000 0.194 414 E C 2.103 178.717 176.600 0.025 0.000 0.997 414 E CA 1.544 57.956 56.400 0.020 0.000 0.801 414 E CB -0.136 29.581 29.700 0.030 0.000 0.746 414 E HN 0.358 nan 8.360 nan 0.000 0.450 415 E N 0.203 120.423 120.200 0.034 0.000 2.153 415 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 415 E C 2.177 178.814 176.600 0.061 0.000 0.988 415 E CA 0.783 57.221 56.400 0.063 0.000 0.811 415 E CB -0.046 29.726 29.700 0.119 0.000 0.746 415 E HN 0.358 nan 8.360 nan 0.000 0.466 416 L N 0.055 121.292 121.223 0.024 0.000 2.376 416 L HA 0.055 4.394 4.340 -0.001 0.000 0.219 416 L C 1.379 178.262 176.870 0.020 0.000 1.133 416 L CA 0.392 55.240 54.840 0.015 0.000 0.816 416 L CB -0.605 41.421 42.059 -0.055 0.000 0.933 416 L HN 0.384 nan 8.230 nan 0.000 0.449 417 G N 0.079 108.891 108.800 0.020 0.000 2.598 417 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.244 417 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.244 417 G C 0.771 175.682 174.900 0.019 0.000 1.302 417 G CA 0.187 45.300 45.100 0.021 0.000 0.903 417 G HN 0.330 nan 8.290 nan 0.000 0.575 418 S N -0.472 115.240 115.700 0.020 0.000 2.442 418 S HA -0.029 4.441 4.470 -0.001 0.000 0.236 418 S C 1.727 176.341 174.600 0.023 0.000 1.007 418 S CA 1.826 60.038 58.200 0.021 0.000 0.965 418 S CB -0.017 63.194 63.200 0.019 0.000 0.773 418 S HN 0.644 nan 8.310 nan 0.000 0.504 419 K N 1.864 122.278 120.400 0.023 0.000 2.487 419 K HA 0.380 4.700 4.320 -0.001 0.000 0.192 419 K C 0.767 177.382 176.600 0.024 0.000 1.027 419 K CA 0.415 56.716 56.287 0.024 0.000 1.054 419 K CB -0.599 31.915 32.500 0.023 0.000 0.824 419 K HN 0.540 nan 8.250 nan 0.000 0.510 420 A N 1.866 124.699 122.820 0.022 0.000 2.511 420 A HA 0.091 4.410 4.320 -0.001 0.000 0.242 420 A C -0.190 177.425 177.584 0.051 0.000 1.069 420 A CA 0.297 52.346 52.037 0.020 0.000 0.763 420 A CB 0.084 19.092 19.000 0.014 0.000 1.001 420 A HN 0.120 nan 8.150 nan 0.000 0.498 421 K N 0.845 121.277 120.400 0.053 0.000 2.221 421 K HA 0.526 4.846 4.320 -0.001 0.000 0.258 421 K C -1.246 175.453 176.600 0.165 0.000 0.944 421 K CA -0.221 56.119 56.287 0.089 0.000 0.823 421 K CB 1.751 34.277 32.500 0.043 0.000 1.113 421 K HN 0.570 nan 8.250 nan 0.000 0.431 422 F N 1.670 121.638 119.950 0.028 0.000 2.458 422 F HA 0.420 4.947 4.527 -0.001 0.000 0.336 422 F C 0.770 176.604 175.800 0.057 0.000 1.114 422 F CA -0.800 57.233 58.000 0.054 0.000 0.987 422 F CB 1.443 40.485 39.000 0.070 0.000 1.130 422 F HN 0.671 nan 8.300 nan 0.000 0.458 423 A N 4.672 127.120 122.820 -0.620 0.000 1.972 423 A HA 0.244 4.563 4.320 -0.001 0.000 0.219 423 A C 1.898 179.201 177.584 -0.469 0.000 1.169 423 A CA 1.379 53.150 52.037 -0.444 0.000 0.635 423 A CB -1.580 17.237 19.000 -0.305 0.000 0.810 423 A HN 1.661 nan 8.150 nan 0.000 0.446 424 G N -0.305 107.886 108.800 -1.014 0.000 2.661 424 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.327 424 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.327 424 G C 0.972 175.859 174.900 -0.022 0.000 1.320 424 G CA 0.648 45.546 45.100 -0.337 0.000 0.997 424 G HN 0.489 nan 8.290 nan 0.000 0.543 425 R N 0.930 121.481 120.500 0.085 0.000 2.285 425 R HA -0.031 4.308 4.340 -0.001 0.000 0.213 425 R C 1.621 178.013 176.300 0.154 0.000 1.068 425 R CA 1.055 57.258 56.100 0.173 0.000 1.004 425 R CB -0.472 29.896 30.300 0.113 0.000 0.873 425 R HN 0.435 nan 8.270 nan 0.000 0.467 426 N N 0.948 119.679 118.700 0.051 0.000 2.320 426 N HA -0.026 4.713 4.740 -0.001 0.000 0.237 426 N C 0.921 176.371 175.510 -0.100 0.000 1.129 426 N CA -0.310 52.710 53.050 -0.050 0.000 0.854 426 N CB -0.151 38.307 38.487 -0.049 0.000 1.083 426 N HN 0.147 nan 8.380 nan 0.000 0.504 427 F N -0.142 119.738 119.950 -0.117 0.000 2.250 427 F HA -0.006 4.521 4.527 -0.001 0.000 0.301 427 F C 1.666 177.421 175.800 -0.074 0.000 1.077 427 F CA 0.890 58.816 58.000 -0.123 0.000 1.348 427 F CB -0.289 38.635 39.000 -0.126 0.000 1.040 427 F HN -0.025 nan 8.300 nan 0.000 0.509 428 R N 0.354 120.258 120.500 -0.993 0.000 2.148 428 R HA -0.090 4.250 4.340 -0.001 0.000 0.227 428 R C 0.008 176.152 176.300 -0.260 0.000 1.103 428 R CA 1.336 57.048 56.100 -0.647 0.000 0.983 428 R CB -0.546 29.337 30.300 -0.694 0.000 0.874 428 R HN 0.363 nan 8.270 nan 0.000 0.451 429 N N -1.003 117.574 118.700 -0.206 0.000 3.153 429 N HA 0.051 4.791 4.740 -0.001 0.000 0.208 429 N C -2.306 173.151 175.510 -0.089 0.000 1.462 429 N CA -0.917 52.070 53.050 -0.105 0.000 0.754 429 N CB 1.062 39.500 38.487 -0.082 0.000 1.558 429 N HN -0.225 nan 8.380 nan 0.000 0.605 430 P HA -0.031 nan 4.420 nan 0.000 0.220 430 P C -0.027 177.248 177.300 -0.043 0.000 1.148 430 P CA 0.449 63.512 63.100 -0.061 0.000 0.803 430 P CB 0.688 32.350 31.700 -0.063 0.000 0.782 431 L N 0.276 121.477 121.223 -0.035 0.000 2.298 431 L HA 0.633 4.973 4.340 -0.001 0.000 0.284 431 L C -0.486 176.370 176.870 -0.023 0.000 1.013 431 L CA -1.528 53.297 54.840 -0.025 0.000 0.824 431 L CB 0.889 42.935 42.059 -0.021 0.000 1.221 431 L HN -0.134 nan 8.230 nan 0.000 0.418 432 A N 5.559 128.366 122.820 -0.020 0.000 2.450 432 A HA 0.530 4.850 4.320 -0.001 0.000 0.255 432 A C 0.078 177.653 177.584 -0.015 0.000 1.096 432 A CA -0.075 51.951 52.037 -0.018 0.000 0.778 432 A CB 0.094 19.084 19.000 -0.016 0.000 1.031 432 A HN 0.790 nan 8.150 nan 0.000 0.494 433 K N 0.000 120.391 120.400 -0.015 0.000 2.780 433 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 433 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 433 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 433 K HN 0.000 nan 8.250 nan 0.000 0.543