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 1r0k_1_C DATA FIRST_RESID 3 DATA SEQUENCE QPRTVTVLGA TGSIGHSTLD LIERNLDRYQ VIALTANRNV KDLADAAKRT DATA SEQUENCE NAKRAVIADP SLYNDLKEAL AGSSVEAAAG ADALVEAAMM GADWTMAAII DATA SEQUENCE GCAGLKATLA AIRKGKTVAL ANKESLVSAG GLMIDAVREH GTTLLPVDSE DATA SEQUENCE HNAIFQCFPH HNRDYVRRII ITASGGPFRT TSLAEMATVT PERAVXXXXX DATA SEQUENCE XXGAKISIDS ATMMNKGLEL IEAFHLFQIP LEKFEILVHP QSVIHSMVEY DATA SEQUENCE LDGSILAQIG SPDMRTPIGH TLAWPKRMET PAESLDFTKL RQMDFEAPDY DATA SEQUENCE ERFPALTLAM ESIKSGGARP AVMNAANEIA VAAFLDKKIG FLDIAKIVEK DATA SEQUENCE TLDHYTPATP SSLEDVFAID NEARIQAAAL MESLPA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.958 176.000 -0.069 0.000 1.003 3 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 3 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 4 P HA 0.076 nan 4.420 nan 0.000 0.265 4 P C -1.114 176.153 177.300 -0.054 0.000 1.193 4 P CA -0.161 62.882 63.100 -0.096 0.000 0.765 4 P CB 0.469 32.140 31.700 -0.048 0.000 0.823 5 R N 1.886 122.337 120.500 -0.081 0.000 2.308 5 R HA 0.302 4.642 4.340 0.001 0.000 0.305 5 R C -0.160 176.232 176.300 0.153 0.000 1.053 5 R CA -0.452 55.672 56.100 0.040 0.000 0.957 5 R CB 0.529 30.856 30.300 0.045 0.000 1.022 5 R HN 0.583 nan 8.270 nan 0.000 0.461 6 T N 1.323 115.964 114.554 0.146 0.000 2.851 6 T HA 0.377 4.728 4.350 0.001 0.000 0.298 6 T C 0.280 175.117 174.700 0.229 0.000 0.977 6 T CA -0.754 61.441 62.100 0.160 0.000 1.126 6 T CB 0.994 69.930 68.868 0.114 0.000 0.916 6 T HN 0.370 nan 8.240 nan 0.000 0.529 7 V N 0.021 120.073 119.914 0.230 0.000 2.876 7 V HA 0.899 5.019 4.120 0.001 0.000 0.312 7 V C -0.411 175.802 176.094 0.198 0.000 1.085 7 V CA -0.740 61.737 62.300 0.296 0.000 0.945 7 V CB 2.030 34.029 31.823 0.294 0.000 1.017 7 V HN 0.987 nan 8.190 nan 0.000 0.428 8 T N 2.613 117.275 114.554 0.180 0.000 2.893 8 T HA 0.685 5.035 4.350 0.001 0.000 0.293 8 T C -0.961 173.773 174.700 0.057 0.000 1.027 8 T CA -0.405 61.745 62.100 0.084 0.000 0.988 8 T CB 1.820 70.705 68.868 0.029 0.000 1.043 8 T HN 0.806 nan 8.240 nan 0.000 0.461 9 V N 4.690 124.631 119.914 0.044 0.000 2.349 9 V HA 0.403 4.523 4.120 0.001 0.000 0.284 9 V C -0.350 175.738 176.094 -0.010 0.000 1.014 9 V CA -0.783 61.531 62.300 0.022 0.000 0.826 9 V CB 1.164 33.027 31.823 0.066 0.000 1.009 9 V HN 0.716 nan 8.190 nan 0.000 0.431 10 L N 4.783 125.977 121.223 -0.047 0.000 2.283 10 L HA 0.637 4.978 4.340 0.001 0.000 0.287 10 L C 1.074 177.918 176.870 -0.042 0.000 1.073 10 L CA 0.027 54.840 54.840 -0.045 0.000 0.822 10 L CB 0.672 42.691 42.059 -0.066 0.000 1.186 10 L HN 0.939 nan 8.230 nan 0.000 0.436 11 G N 2.647 111.429 108.800 -0.030 0.000 2.638 11 G HA2 -0.131 3.829 3.960 0.001 0.000 0.269 11 G HA3 -0.131 3.829 3.960 0.001 0.000 0.269 11 G C 0.529 175.406 174.900 -0.039 0.000 1.141 11 G CA -0.086 44.991 45.100 -0.038 0.000 1.081 11 G HN 0.847 nan 8.290 nan 0.000 0.527 12 A N -0.135 122.675 122.820 -0.018 0.000 2.238 12 A HA 0.448 4.768 4.320 0.001 0.000 0.208 12 A C 2.221 179.797 177.584 -0.013 0.000 1.177 12 A CA 2.096 54.137 52.037 0.006 0.000 0.804 12 A CB -0.145 18.878 19.000 0.039 0.000 0.823 12 A HN 1.605 nan 8.150 nan 0.000 0.482 13 T N -3.894 110.608 114.554 -0.088 0.000 3.040 13 T HA 0.378 4.728 4.350 0.001 0.000 0.250 13 T C 1.074 175.466 174.700 -0.512 0.000 1.058 13 T CA 0.429 62.413 62.100 -0.194 0.000 0.988 13 T CB 0.105 68.947 68.868 -0.044 0.000 0.993 13 T HN 0.300 nan 8.240 nan 0.000 0.519 14 G N 1.538 110.132 108.800 -0.344 0.000 2.553 14 G HA2 0.376 4.336 3.960 0.001 0.000 0.278 14 G HA3 0.376 4.336 3.960 0.001 0.000 0.278 14 G C 1.207 175.874 174.900 -0.387 0.000 1.349 14 G CA 0.074 44.995 45.100 -0.299 0.000 1.037 14 G HN 0.317 nan 8.290 nan 0.000 0.508 15 S N -0.734 114.854 115.700 -0.186 0.000 2.355 15 S HA -0.133 4.337 4.470 0.001 0.000 0.222 15 S C 2.257 176.840 174.600 -0.028 0.000 1.031 15 S CA 1.127 59.280 58.200 -0.077 0.000 0.993 15 S CB -0.287 62.901 63.200 -0.020 0.000 0.859 15 S HN 0.331 nan 8.310 nan 0.000 0.453 16 I N 3.075 123.624 120.570 -0.035 0.000 2.163 16 I HA -0.100 4.070 4.170 0.001 0.000 0.243 16 I C 2.889 179.015 176.117 0.015 0.000 1.085 16 I CA 1.597 62.897 61.300 -0.001 0.000 1.347 16 I CB -2.264 35.730 38.000 -0.010 0.000 1.044 16 I HN 0.503 nan 8.210 nan 0.000 0.408 17 G N -0.328 108.454 108.800 -0.029 0.000 2.440 17 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 17 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 17 G C 1.601 176.553 174.900 0.086 0.000 1.154 17 G CA 0.810 45.911 45.100 0.001 0.000 0.767 17 G HN 0.477 nan 8.290 nan 0.000 0.552 18 H N 0.004 119.081 119.070 0.013 0.000 2.353 18 H HA -0.026 4.531 4.556 0.000 0.000 0.300 18 H C 3.037 178.370 175.328 0.009 0.000 1.090 18 H CA 0.930 56.983 56.048 0.009 0.000 1.327 18 H CB 0.235 30.000 29.762 0.005 0.000 1.383 18 H HN 0.353 nan 8.280 nan 0.000 0.508 19 S N -0.172 115.615 115.700 0.146 0.000 2.382 19 S HA -0.142 4.328 4.470 0.001 0.000 0.228 19 S C 2.166 176.802 174.600 0.061 0.000 1.027 19 S CA 1.550 59.799 58.200 0.082 0.000 0.991 19 S CB -0.206 63.033 63.200 0.065 0.000 0.823 19 S HN 0.452 nan 8.310 nan 0.000 0.469 20 T N 2.787 117.385 114.554 0.074 0.000 2.737 20 T HA 0.054 4.405 4.350 0.001 0.000 0.265 20 T C 1.739 176.444 174.700 0.009 0.000 1.038 20 T CA 0.931 63.070 62.100 0.065 0.000 1.144 20 T CB -0.388 68.561 68.868 0.136 0.000 0.866 20 T HN 0.256 nan 8.240 nan 0.000 0.434 21 L N 0.839 122.085 121.223 0.038 0.000 2.141 21 L HA -0.082 4.258 4.340 0.001 0.000 0.209 21 L C 2.494 179.359 176.870 -0.007 0.000 1.094 21 L CA 1.163 56.011 54.840 0.013 0.000 0.763 21 L CB -0.515 41.575 42.059 0.051 0.000 0.908 21 L HN 0.265 nan 8.230 nan 0.000 0.437 22 D N 0.339 120.744 120.400 0.008 0.000 2.123 22 D HA -0.201 4.439 4.640 0.001 0.000 0.196 22 D C 2.235 178.527 176.300 -0.014 0.000 0.992 22 D CA 1.369 55.368 54.000 -0.002 0.000 0.833 22 D CB 0.080 40.886 40.800 0.010 0.000 0.954 22 D HN 0.208 nan 8.370 nan 0.000 0.455 23 L N -0.107 121.097 121.223 -0.032 0.000 2.068 23 L HA -0.027 4.314 4.340 0.001 0.000 0.204 23 L C 2.614 179.429 176.870 -0.091 0.000 1.076 23 L CA 0.507 55.316 54.840 -0.052 0.000 0.753 23 L CB -0.399 41.615 42.059 -0.073 0.000 0.910 23 L HN 0.138 nan 8.230 nan 0.000 0.439 24 I N 0.182 120.638 120.570 -0.190 0.000 2.163 24 I HA -0.309 3.862 4.170 0.001 0.000 0.243 24 I C 2.349 178.445 176.117 -0.035 0.000 1.085 24 I CA 1.549 62.678 61.300 -0.285 0.000 1.347 24 I CB -0.302 37.516 38.000 -0.304 0.000 1.044 24 I HN 0.317 nan 8.210 nan 0.000 0.408 25 E N 0.348 120.538 120.200 -0.018 0.000 2.338 25 E HA -0.171 4.179 4.350 0.001 0.000 0.197 25 E C 2.130 178.750 176.600 0.033 0.000 1.007 25 E CA 0.557 56.968 56.400 0.019 0.000 0.849 25 E CB -0.004 29.699 29.700 0.006 0.000 0.774 25 E HN 0.467 nan 8.360 nan 0.000 0.506 26 R N 0.404 120.924 120.500 0.033 0.000 2.240 26 R HA 0.080 4.420 4.340 0.001 0.000 0.203 26 R C 0.763 177.098 176.300 0.058 0.000 1.011 26 R CA 0.525 56.646 56.100 0.036 0.000 1.007 26 R CB 0.263 30.579 30.300 0.028 0.000 0.911 26 R HN 0.057 nan 8.270 nan 0.000 0.468 27 N N 0.316 119.081 118.700 0.108 0.000 2.451 27 N HA 0.004 4.745 4.740 0.001 0.000 0.271 27 N C 0.479 176.096 175.510 0.179 0.000 1.410 27 N CA -0.040 53.089 53.050 0.132 0.000 0.884 27 N CB 1.001 39.611 38.487 0.205 0.000 1.332 27 N HN 0.015 nan 8.380 nan 0.000 0.498 28 L N 2.250 123.558 121.223 0.141 0.000 2.270 28 L HA -0.204 4.137 4.340 0.001 0.000 0.217 28 L C 1.888 178.812 176.870 0.089 0.000 1.107 28 L CA 1.884 56.807 54.840 0.138 0.000 0.772 28 L CB -0.241 41.863 42.059 0.075 0.000 0.902 28 L HN 0.271 nan 8.230 nan 0.000 0.439 29 D N -1.459 118.959 120.400 0.030 0.000 2.277 29 D HA -0.235 4.406 4.640 0.001 0.000 0.208 29 D C 2.081 178.329 176.300 -0.087 0.000 0.962 29 D CA 0.613 54.603 54.000 -0.017 0.000 0.865 29 D CB -0.350 40.435 40.800 -0.024 0.000 0.939 29 D HN 0.445 nan 8.370 nan 0.000 0.510 30 R N -0.817 119.575 120.500 -0.181 0.000 2.276 30 R HA 0.042 4.382 4.340 0.001 0.000 0.196 30 R C -0.213 175.667 176.300 -0.701 0.000 0.961 30 R CA 0.166 55.985 56.100 -0.468 0.000 1.024 30 R CB 0.225 30.136 30.300 -0.648 0.000 0.940 30 R HN 0.110 nan 8.270 nan 0.000 0.480 31 Y N -0.766 119.516 120.300 -0.029 0.000 2.570 31 Y HA 0.342 4.893 4.550 0.000 0.000 0.345 31 Y C -0.540 175.361 175.900 0.001 0.000 1.014 31 Y CA -1.012 57.076 58.100 -0.020 0.000 1.063 31 Y CB 1.809 40.248 38.460 -0.035 0.000 1.272 31 Y HN -0.166 nan 8.280 nan 0.000 0.477 32 Q N 1.923 121.835 119.800 0.186 0.000 2.394 32 Q HA 0.454 4.795 4.340 0.001 0.000 0.261 32 Q C -1.846 174.229 176.000 0.125 0.000 1.023 32 Q CA -0.564 55.309 55.803 0.117 0.000 0.720 32 Q CB 1.456 30.240 28.738 0.078 0.000 1.241 32 Q HN 0.650 nan 8.270 nan 0.000 0.483 33 V N 6.068 126.046 119.914 0.107 0.000 2.479 33 V HA -0.021 4.099 4.120 0.001 0.000 0.281 33 V C 1.256 177.395 176.094 0.075 0.000 1.031 33 V CA 0.237 62.592 62.300 0.092 0.000 1.038 33 V CB 0.357 32.223 31.823 0.071 0.000 0.981 33 V HN 0.808 nan 8.190 nan 0.000 0.478 34 I N 3.645 124.262 120.570 0.077 0.000 2.490 34 I HA 0.278 4.448 4.170 0.001 0.000 0.234 34 I C 1.100 177.245 176.117 0.048 0.000 1.066 34 I CA 1.122 62.458 61.300 0.060 0.000 1.405 34 I CB -0.558 37.478 38.000 0.060 0.000 1.191 34 I HN 0.655 nan 8.210 nan 0.000 0.433 35 A N 1.202 124.050 122.820 0.046 0.000 2.401 35 A HA 0.785 5.105 4.320 0.001 0.000 0.310 35 A C -0.963 176.642 177.584 0.035 0.000 1.075 35 A CA -0.389 51.669 52.037 0.035 0.000 0.746 35 A CB 1.845 20.860 19.000 0.024 0.000 1.277 35 A HN 0.247 nan 8.150 nan 0.000 0.425 36 L N 1.310 122.552 121.223 0.031 0.000 2.408 36 L HA 0.725 5.066 4.340 0.001 0.000 0.268 36 L C 0.039 176.922 176.870 0.021 0.000 0.986 36 L CA -0.566 54.291 54.840 0.029 0.000 0.820 36 L CB 2.702 44.782 42.059 0.036 0.000 1.303 36 L HN 0.963 nan 8.230 nan 0.000 0.411 37 T N -0.268 114.294 114.554 0.013 0.000 2.906 37 T HA 0.944 5.295 4.350 0.001 0.000 0.295 37 T C -0.676 174.026 174.700 0.003 0.000 1.075 37 T CA -0.522 61.583 62.100 0.008 0.000 1.005 37 T CB 2.593 71.460 68.868 -0.002 0.000 1.136 37 T HN 0.810 nan 8.240 nan 0.000 0.498 38 A N 0.975 123.797 122.820 0.004 0.000 2.583 38 A HA 0.768 5.089 4.320 0.001 0.000 0.289 38 A C 0.390 177.972 177.584 -0.004 0.000 1.151 38 A CA -0.668 51.367 52.037 -0.003 0.000 0.695 38 A CB 1.307 20.311 19.000 0.006 0.000 1.290 38 A HN 0.848 nan 8.150 nan 0.000 0.419 39 N N -0.962 117.733 118.700 -0.009 0.000 2.413 39 N HA 0.115 4.855 4.740 0.001 0.000 0.193 39 N C 1.238 176.748 175.510 -0.000 0.000 1.043 39 N CA 1.454 54.499 53.050 -0.008 0.000 0.910 39 N CB 0.173 38.651 38.487 -0.015 0.000 1.111 39 N HN 0.577 nan 8.380 nan 0.000 0.452 40 R N -1.137 119.363 120.500 0.000 0.000 2.556 40 R HA 0.245 4.586 4.340 0.001 0.000 0.276 40 R C -0.378 175.927 176.300 0.009 0.000 0.931 40 R CA -0.262 55.841 56.100 0.005 0.000 1.061 40 R CB 0.260 30.562 30.300 0.002 0.000 1.432 40 R HN 0.071 nan 8.270 nan 0.000 0.547 41 N N 2.124 120.830 118.700 0.009 0.000 2.671 41 N HA 0.013 4.753 4.740 0.001 0.000 0.274 41 N C 0.940 176.462 175.510 0.021 0.000 1.188 41 N CA 0.179 53.239 53.050 0.018 0.000 1.065 41 N CB 0.787 39.290 38.487 0.026 0.000 1.415 41 N HN -0.078 nan 8.380 nan 0.000 0.511 42 V N 3.269 123.193 119.914 0.016 0.000 2.295 42 V HA -0.225 3.895 4.120 0.001 0.000 0.246 42 V C 2.502 178.604 176.094 0.013 0.000 1.049 42 V CA 1.558 63.865 62.300 0.012 0.000 1.024 42 V CB -0.412 31.413 31.823 0.004 0.000 0.648 42 V HN 0.605 nan 8.190 nan 0.000 0.447 43 K N -0.099 120.309 120.400 0.013 0.000 2.032 43 K HA -0.295 4.026 4.320 0.001 0.000 0.209 43 K C 2.100 178.713 176.600 0.022 0.000 1.048 43 K CA 2.161 58.455 56.287 0.012 0.000 0.927 43 K CB -0.407 32.100 32.500 0.011 0.000 0.712 43 K HN 0.464 nan 8.250 nan 0.000 0.441 44 D N 0.707 121.131 120.400 0.039 0.000 2.097 44 D HA -0.181 4.460 4.640 0.001 0.000 0.195 44 D C 2.041 178.377 176.300 0.060 0.000 0.989 44 D CA 0.966 55.005 54.000 0.065 0.000 0.827 44 D CB -0.096 40.777 40.800 0.122 0.000 0.966 44 D HN 0.193 nan 8.370 nan 0.000 0.456 45 L N 1.036 122.288 121.223 0.048 0.000 1.994 45 L HA -0.067 4.273 4.340 0.001 0.000 0.208 45 L C 2.337 179.225 176.870 0.029 0.000 1.071 45 L CA 2.552 57.416 54.840 0.039 0.000 0.745 45 L CB -1.179 40.897 42.059 0.029 0.000 0.892 45 L HN 0.034 nan 8.230 nan 0.000 0.431 46 A N -0.839 121.992 122.820 0.018 0.000 1.908 46 A HA -0.227 4.094 4.320 0.001 0.000 0.218 46 A C 2.022 179.612 177.584 0.011 0.000 1.181 46 A CA 1.918 53.961 52.037 0.009 0.000 0.627 46 A CB -0.912 18.087 19.000 -0.001 0.000 0.818 46 A HN 0.584 nan 8.150 nan 0.000 0.445 47 D N 0.058 120.465 120.400 0.012 0.000 2.097 47 D HA -0.070 4.570 4.640 0.001 0.000 0.195 47 D C 2.304 178.611 176.300 0.012 0.000 0.989 47 D CA 1.614 55.619 54.000 0.008 0.000 0.827 47 D CB -0.510 40.292 40.800 0.004 0.000 0.966 47 D HN 0.410 nan 8.370 nan 0.000 0.456 48 A N 1.195 124.028 122.820 0.022 0.000 1.883 48 A HA -0.099 4.221 4.320 0.001 0.000 0.217 48 A C 2.342 179.942 177.584 0.026 0.000 1.186 48 A CA 2.475 54.529 52.037 0.027 0.000 0.624 48 A CB -0.803 18.225 19.000 0.047 0.000 0.822 48 A HN 0.243 nan 8.150 nan 0.000 0.444 49 A N -0.367 122.468 122.820 0.026 0.000 1.908 49 A HA -0.197 4.124 4.320 0.001 0.000 0.218 49 A C 2.142 179.738 177.584 0.020 0.000 1.181 49 A CA 1.958 54.010 52.037 0.025 0.000 0.627 49 A CB -0.432 18.581 19.000 0.022 0.000 0.818 49 A HN 0.554 nan 8.150 nan 0.000 0.445 50 K N -0.894 119.515 120.400 0.014 0.000 2.103 50 K HA -0.039 4.281 4.320 0.001 0.000 0.204 50 K C 2.323 178.931 176.600 0.012 0.000 1.052 50 K CA 1.057 57.351 56.287 0.011 0.000 0.945 50 K CB -0.147 32.356 32.500 0.006 0.000 0.722 50 K HN 0.367 nan 8.250 nan 0.000 0.443 51 R N 0.189 120.696 120.500 0.012 0.000 2.096 51 R HA -0.083 4.257 4.340 0.001 0.000 0.235 51 R C 2.098 178.409 176.300 0.019 0.000 1.127 51 R CA 1.804 57.911 56.100 0.012 0.000 0.968 51 R CB -0.293 30.012 30.300 0.008 0.000 0.861 51 R HN 0.317 nan 8.270 nan 0.000 0.440 52 T N -2.785 111.783 114.554 0.024 0.000 3.086 52 T HA 0.037 4.388 4.350 0.001 0.000 0.250 52 T C 0.531 175.252 174.700 0.035 0.000 1.074 52 T CA -0.075 62.044 62.100 0.033 0.000 0.988 52 T CB -0.303 68.587 68.868 0.036 0.000 0.988 52 T HN 0.393 nan 8.240 nan 0.000 0.530 53 N N 0.827 119.544 118.700 0.027 0.000 2.721 53 N HA -0.208 4.532 4.740 0.001 0.000 0.249 53 N C 0.204 175.733 175.510 0.031 0.000 1.072 53 N CA -0.124 52.942 53.050 0.026 0.000 0.710 53 N CB -1.248 37.255 38.487 0.026 0.000 0.993 53 N HN 0.800 nan 8.380 nan 0.000 0.547 54 A N 0.512 123.352 122.820 0.033 0.000 2.507 54 A HA 0.018 4.338 4.320 0.001 0.000 0.235 54 A C 1.195 178.799 177.584 0.033 0.000 1.070 54 A CA 0.446 52.506 52.037 0.037 0.000 0.768 54 A CB 0.374 19.396 19.000 0.037 0.000 1.011 54 A HN 0.520 nan 8.150 nan 0.000 0.502 55 K N -0.285 120.136 120.400 0.036 0.000 2.116 55 K HA -0.011 4.310 4.320 0.001 0.000 0.203 55 K C 0.977 177.595 176.600 0.030 0.000 1.052 55 K CA 1.160 57.466 56.287 0.032 0.000 0.952 55 K CB 0.115 32.635 32.500 0.033 0.000 0.729 55 K HN 0.683 nan 8.250 nan 0.000 0.446 56 R N -0.682 119.837 120.500 0.032 0.000 2.626 56 R HA 0.450 4.790 4.340 0.001 0.000 0.274 56 R C -2.130 174.190 176.300 0.033 0.000 1.031 56 R CA -0.482 55.638 56.100 0.033 0.000 0.898 56 R CB 2.076 32.396 30.300 0.033 0.000 1.222 56 R HN 0.022 nan 8.270 nan 0.000 0.455 57 A N 3.139 125.980 122.820 0.036 0.000 2.343 57 A HA 0.640 4.960 4.320 0.001 0.000 0.316 57 A C -1.305 176.306 177.584 0.045 0.000 1.104 57 A CA -0.590 51.468 52.037 0.035 0.000 0.768 57 A CB 1.811 20.827 19.000 0.028 0.000 1.213 57 A HN 0.347 nan 8.150 nan 0.000 0.456 58 V N 3.413 123.351 119.914 0.040 0.000 2.487 58 V HA 0.422 4.542 4.120 0.001 0.000 0.298 58 V C -0.697 175.421 176.094 0.040 0.000 1.028 58 V CA -0.418 61.910 62.300 0.046 0.000 0.860 58 V CB 1.436 33.277 31.823 0.029 0.000 0.991 58 V HN 0.828 nan 8.190 nan 0.000 0.427 59 I N 4.030 124.634 120.570 0.057 0.000 2.359 59 I HA 0.637 4.807 4.170 0.001 0.000 0.294 59 I C 1.236 177.374 176.117 0.035 0.000 0.987 59 I CA 0.209 61.535 61.300 0.044 0.000 1.225 59 I CB 1.771 39.804 38.000 0.056 0.000 1.366 59 I HN 0.702 nan 8.210 nan 0.000 0.466 60 A N 4.787 127.616 122.820 0.015 0.000 1.877 60 A HA -0.117 4.203 4.320 0.001 0.000 0.216 60 A C 0.756 178.340 177.584 -0.000 0.000 1.186 60 A CA 1.241 53.279 52.037 0.000 0.000 0.620 60 A CB -0.715 18.279 19.000 -0.010 0.000 0.822 60 A HN 0.737 nan 8.150 nan 0.000 0.443 61 D N -0.268 120.136 120.400 0.008 0.000 2.339 61 D HA 0.339 4.979 4.640 0.001 0.000 0.256 61 D C -1.673 174.642 176.300 0.025 0.000 1.214 61 D CA -1.631 52.373 54.000 0.008 0.000 0.877 61 D CB 1.060 41.864 40.800 0.008 0.000 1.111 61 D HN 0.067 nan 8.370 nan 0.000 0.478 62 P HA -0.136 nan 4.420 nan 0.000 0.217 62 P C 0.956 178.288 177.300 0.054 0.000 1.148 62 P CA 0.969 64.076 63.100 0.012 0.000 0.828 62 P CB 0.300 31.984 31.700 -0.026 0.000 0.783 63 S N -0.873 114.850 115.700 0.039 0.000 2.469 63 S HA -0.037 4.434 4.470 0.001 0.000 0.238 63 S C 1.442 176.078 174.600 0.060 0.000 0.998 63 S CA 0.887 59.113 58.200 0.044 0.000 0.957 63 S CB -0.747 62.467 63.200 0.022 0.000 0.764 63 S HN 0.204 nan 8.310 nan 0.000 0.514 64 L N -0.235 121.030 121.223 0.070 0.000 2.667 64 L HA 0.234 4.575 4.340 0.001 0.000 0.232 64 L C 1.760 178.683 176.870 0.088 0.000 1.138 64 L CA 0.015 54.891 54.840 0.060 0.000 0.921 64 L CB -0.410 41.673 42.059 0.039 0.000 1.180 64 L HN 0.197 nan 8.230 nan 0.000 0.487 65 Y N 2.135 122.431 120.300 -0.006 0.000 2.081 65 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 65 Y C 2.407 178.305 175.900 -0.003 0.000 1.163 65 Y CA 1.813 59.910 58.100 -0.005 0.000 1.135 65 Y CB -0.163 38.294 38.460 -0.006 0.000 0.970 65 Y HN 0.265 nan 8.280 nan 0.000 0.498 66 N N 0.523 119.171 118.700 -0.087 0.000 2.104 66 N HA -0.194 4.546 4.740 0.001 0.000 0.190 66 N C 1.418 176.835 175.510 -0.154 0.000 1.024 66 N CA 1.691 54.635 53.050 -0.176 0.000 0.853 66 N CB -0.580 37.884 38.487 -0.038 0.000 1.008 66 N HN 0.502 nan 8.380 nan 0.000 0.424 67 D N 0.961 121.313 120.400 -0.080 0.000 2.117 67 D HA -0.119 4.521 4.640 0.001 0.000 0.197 67 D C 2.105 178.357 176.300 -0.080 0.000 0.987 67 D CA 0.453 54.416 54.000 -0.061 0.000 0.829 67 D CB -0.340 40.445 40.800 -0.026 0.000 0.961 67 D HN 0.133 nan 8.370 nan 0.000 0.460 68 L N 1.358 122.525 121.223 -0.093 0.000 2.083 68 L HA -0.127 4.214 4.340 0.001 0.000 0.209 68 L C 2.065 178.853 176.870 -0.136 0.000 1.083 68 L CA 1.755 56.544 54.840 -0.086 0.000 0.752 68 L CB -0.433 41.596 42.059 -0.050 0.000 0.899 68 L HN -0.146 nan 8.230 nan 0.000 0.433 69 K N -0.587 119.659 120.400 -0.256 0.000 2.057 69 K HA -0.187 4.134 4.320 0.001 0.000 0.207 69 K C 1.930 178.441 176.600 -0.148 0.000 1.049 69 K CA 1.736 57.865 56.287 -0.264 0.000 0.931 69 K CB -0.053 32.180 32.500 -0.445 0.000 0.714 69 K HN 0.512 nan 8.250 nan 0.000 0.440 70 E N -0.056 120.068 120.200 -0.125 0.000 2.047 70 E HA -0.168 4.183 4.350 0.001 0.000 0.191 70 E C 2.010 178.576 176.600 -0.056 0.000 0.987 70 E CA 0.980 57.333 56.400 -0.077 0.000 0.799 70 E CB -0.149 29.513 29.700 -0.063 0.000 0.752 70 E HN 0.392 nan 8.360 nan 0.000 0.449 71 A N 1.187 123.975 122.820 -0.053 0.000 1.978 71 A HA -0.154 4.166 4.320 0.001 0.000 0.220 71 A C 2.050 179.616 177.584 -0.031 0.000 1.170 71 A CA 1.152 53.168 52.037 -0.035 0.000 0.636 71 A CB -0.464 18.518 19.000 -0.029 0.000 0.810 71 A HN 0.154 nan 8.150 nan 0.000 0.448 72 L N -0.687 120.511 121.223 -0.042 0.000 2.592 72 L HA 0.222 4.562 4.340 0.001 0.000 0.227 72 L C 1.246 178.098 176.870 -0.030 0.000 1.127 72 L CA -0.179 54.642 54.840 -0.031 0.000 0.884 72 L CB -0.366 41.673 42.059 -0.033 0.000 1.065 72 L HN 0.360 nan 8.230 nan 0.000 0.457 73 A N 0.326 123.124 122.820 -0.036 0.000 2.567 73 A HA 0.358 4.678 4.320 0.001 0.000 0.240 73 A C 1.445 179.018 177.584 -0.019 0.000 1.053 73 A CA 0.950 52.969 52.037 -0.030 0.000 0.755 73 A CB -0.189 18.792 19.000 -0.032 0.000 0.978 73 A HN 0.589 nan 8.150 nan 0.000 0.507 74 G N 1.291 110.083 108.800 -0.014 0.000 2.284 74 G HA2 -0.204 3.757 3.960 0.001 0.000 0.230 74 G HA3 -0.204 3.757 3.960 0.001 0.000 0.230 74 G C 0.798 175.695 174.900 -0.006 0.000 1.021 74 G CA 0.916 46.011 45.100 -0.009 0.000 0.619 74 G HN 2.198 nan 8.290 nan 0.000 0.510 75 S N 0.081 115.777 115.700 -0.006 0.000 2.681 75 S HA 0.656 5.127 4.470 0.001 0.000 0.270 75 S C 1.348 175.949 174.600 0.001 0.000 1.209 75 S CA 0.838 59.037 58.200 -0.002 0.000 0.988 75 S CB 1.655 64.854 63.200 -0.001 0.000 1.006 75 S HN 1.504 nan 8.310 nan 0.000 0.558 76 S N -0.685 115.018 115.700 0.005 0.000 2.597 76 S HA 0.229 4.699 4.470 0.001 0.000 0.224 76 S C 0.115 174.722 174.600 0.012 0.000 0.955 76 S CA -0.564 57.641 58.200 0.009 0.000 0.933 76 S CB -0.572 62.635 63.200 0.011 0.000 0.788 76 S HN 0.546 nan 8.310 nan 0.000 0.488 77 V N 2.970 122.890 119.914 0.010 0.000 2.470 77 V HA 0.200 4.321 4.120 0.001 0.000 0.276 77 V C 0.362 176.465 176.094 0.015 0.000 1.040 77 V CA -0.396 61.912 62.300 0.014 0.000 1.008 77 V CB 0.330 32.160 31.823 0.012 0.000 0.990 77 V HN 0.472 nan 8.190 nan 0.000 0.477 78 E N 3.112 123.326 120.200 0.024 0.000 2.360 78 E HA 0.517 4.867 4.350 0.001 0.000 0.269 78 E C 0.033 176.659 176.600 0.044 0.000 1.022 78 E CA -0.191 56.230 56.400 0.034 0.000 0.887 78 E CB 1.067 30.791 29.700 0.040 0.000 0.990 78 E HN 0.834 nan 8.360 nan 0.000 0.426 79 A N 2.144 124.999 122.820 0.057 0.000 2.324 79 A HA 0.789 5.109 4.320 0.001 0.000 0.330 79 A C -0.713 177.006 177.584 0.225 0.000 1.165 79 A CA -0.254 51.832 52.037 0.082 0.000 0.813 79 A CB 1.325 20.308 19.000 -0.029 0.000 1.197 79 A HN 0.626 nan 8.150 nan 0.000 0.484 80 A N 0.325 123.287 122.820 0.237 0.000 2.609 80 A HA 0.973 5.293 4.320 0.001 0.000 0.291 80 A C -0.541 177.164 177.584 0.201 0.000 1.096 80 A CA -0.002 52.170 52.037 0.226 0.000 0.684 80 A CB 1.224 20.277 19.000 0.088 0.000 1.282 80 A HN 2.604 nan 8.150 nan 0.000 0.412 81 A N -0.561 122.302 122.820 0.071 0.000 2.606 81 A HA 1.061 5.381 4.320 0.001 0.000 0.293 81 A C 0.147 177.708 177.584 -0.040 0.000 1.082 81 A CA 0.200 52.269 52.037 0.053 0.000 0.685 81 A CB 0.982 20.072 19.000 0.149 0.000 1.284 81 A HN 2.967 nan 8.150 nan 0.000 0.408 82 G N -1.373 107.414 108.800 -0.022 0.000 2.570 82 G HA2 0.455 4.415 3.960 0.001 0.000 0.686 82 G HA3 0.455 4.415 3.960 0.001 0.000 0.686 82 G C 0.730 175.607 174.900 -0.039 0.000 1.257 82 G CA 0.391 45.465 45.100 -0.043 0.000 0.846 82 G HN 2.193 nan 8.290 nan 0.000 0.627 83 A N -0.289 122.503 122.820 -0.047 0.000 1.877 83 A HA 0.027 4.347 4.320 0.001 0.000 0.216 83 A C 2.037 179.596 177.584 -0.042 0.000 1.186 83 A CA 2.600 54.608 52.037 -0.049 0.000 0.620 83 A CB -0.464 18.495 19.000 -0.068 0.000 0.822 83 A HN 0.760 nan 8.150 nan 0.000 0.443 84 D N 0.111 120.485 120.400 -0.044 0.000 2.144 84 D HA -0.062 4.579 4.640 0.001 0.000 0.199 84 D C 2.166 178.447 176.300 -0.031 0.000 0.984 84 D CA 1.450 55.428 54.000 -0.037 0.000 0.834 84 D CB -0.411 40.365 40.800 -0.041 0.000 0.955 84 D HN 0.444 nan 8.370 nan 0.000 0.465 85 A N 0.637 123.437 122.820 -0.034 0.000 1.969 85 A HA -0.098 4.223 4.320 0.001 0.000 0.218 85 A C 2.380 179.956 177.584 -0.014 0.000 1.169 85 A CA 0.719 52.742 52.037 -0.023 0.000 0.635 85 A CB -0.626 18.361 19.000 -0.022 0.000 0.810 85 A HN 0.194 nan 8.150 nan 0.000 0.445 86 L N -0.655 120.558 121.223 -0.017 0.000 2.046 86 L HA -0.155 4.186 4.340 0.001 0.000 0.208 86 L C 2.516 179.375 176.870 -0.018 0.000 1.077 86 L CA 1.106 55.937 54.840 -0.015 0.000 0.747 86 L CB -0.632 41.415 42.059 -0.019 0.000 0.896 86 L HN 0.243 nan 8.230 nan 0.000 0.432 87 V N -0.145 119.758 119.914 -0.019 0.000 2.343 87 V HA -0.267 3.853 4.120 0.001 0.000 0.247 87 V C 2.365 178.446 176.094 -0.021 0.000 1.051 87 V CA 1.765 64.054 62.300 -0.020 0.000 1.036 87 V CB -0.509 31.305 31.823 -0.015 0.000 0.654 87 V HN 0.450 nan 8.190 nan 0.000 0.451 88 E N 0.321 120.510 120.200 -0.017 0.000 2.077 88 E HA -0.213 4.138 4.350 0.001 0.000 0.193 88 E C 2.332 178.925 176.600 -0.011 0.000 0.989 88 E CA 1.338 57.729 56.400 -0.014 0.000 0.800 88 E CB -0.345 29.348 29.700 -0.012 0.000 0.746 88 E HN 0.605 nan 8.360 nan 0.000 0.452 89 A N 1.333 124.148 122.820 -0.008 0.000 1.933 89 A HA -0.093 4.227 4.320 0.001 0.000 0.218 89 A C 2.336 179.912 177.584 -0.012 0.000 1.175 89 A CA 1.565 53.600 52.037 -0.004 0.000 0.628 89 A CB -0.483 18.517 19.000 0.000 0.000 0.814 89 A HN 0.288 nan 8.150 nan 0.000 0.444 90 A N -0.998 121.808 122.820 -0.024 0.000 2.119 90 A HA 0.110 4.431 4.320 0.001 0.000 0.217 90 A C 1.917 179.477 177.584 -0.040 0.000 1.153 90 A CA 1.309 53.323 52.037 -0.039 0.000 0.692 90 A CB -0.452 18.518 19.000 -0.049 0.000 0.799 90 A HN 0.528 nan 8.150 nan 0.000 0.458 91 M N -1.312 118.270 119.600 -0.030 0.000 2.383 91 M HA 0.263 4.743 4.480 0.001 0.000 0.247 91 M C 1.360 177.651 176.300 -0.016 0.000 1.117 91 M CA 0.061 55.343 55.300 -0.030 0.000 0.995 91 M CB -0.019 32.563 32.600 -0.029 0.000 1.480 91 M HN 0.314 nan 8.290 nan 0.000 0.485 92 M N 0.069 119.665 119.600 -0.007 0.000 2.549 92 M HA 0.002 4.482 4.480 0.001 0.000 0.260 92 M C 1.241 177.548 176.300 0.011 0.000 1.076 92 M CA 1.246 56.549 55.300 0.005 0.000 1.090 92 M CB -0.141 32.467 32.600 0.012 0.000 1.418 92 M HN 0.608 nan 8.290 nan 0.000 0.486 93 G N 0.220 109.024 108.800 0.007 0.000 2.148 93 G HA2 -0.131 3.829 3.960 0.001 0.000 0.203 93 G HA3 -0.131 3.829 3.960 0.001 0.000 0.203 93 G C 0.127 175.048 174.900 0.035 0.000 0.993 93 G CA -0.149 44.960 45.100 0.016 0.000 0.661 93 G HN 0.701 nan 8.290 nan 0.000 0.518 94 A N 0.079 122.923 122.820 0.041 0.000 2.540 94 A HA 0.484 4.804 4.320 0.001 0.000 0.239 94 A C 1.216 178.855 177.584 0.092 0.000 1.061 94 A CA 1.284 53.367 52.037 0.077 0.000 0.758 94 A CB 0.209 19.261 19.000 0.086 0.000 0.991 94 A HN 0.530 nan 8.150 nan 0.000 0.502 95 D N 0.812 121.295 120.400 0.137 0.000 2.178 95 D HA -0.066 4.574 4.640 0.001 0.000 0.202 95 D C 0.132 176.569 176.300 0.229 0.000 0.974 95 D CA 1.093 55.188 54.000 0.158 0.000 0.841 95 D CB 0.118 41.018 40.800 0.167 0.000 0.953 95 D HN 0.584 nan 8.370 nan 0.000 0.478 96 W N 0.320 121.651 121.300 0.051 0.000 2.600 96 W HA 0.474 5.134 4.660 0.000 0.000 0.325 96 W C -1.321 175.205 176.519 0.013 0.000 1.034 96 W CA -0.574 56.795 57.345 0.041 0.000 1.226 96 W CB 1.713 31.214 29.460 0.068 0.000 1.379 96 W HN -0.390 nan 8.180 nan 0.000 0.466 97 T N 6.757 120.984 114.554 -0.545 0.000 2.812 97 T HA 0.316 4.666 4.350 0.001 0.000 0.282 97 T C -0.687 173.470 174.700 -0.905 0.000 0.990 97 T CA -0.651 61.135 62.100 -0.523 0.000 0.960 97 T CB 1.078 69.773 68.868 -0.288 0.000 0.948 97 T HN 0.394 nan 8.240 nan 0.000 0.438 98 M N 4.091 123.247 119.600 -0.739 0.000 2.077 98 M HA 0.636 5.117 4.480 0.001 0.000 0.348 98 M C -0.244 175.878 176.300 -0.296 0.000 1.252 98 M CA -1.021 53.926 55.300 -0.589 0.000 1.096 98 M CB -0.062 32.370 32.600 -0.281 0.000 1.568 98 M HN 0.589 nan 8.290 nan 0.000 0.456 99 A N 4.918 127.577 122.820 -0.268 0.000 2.650 99 A HA 0.704 5.025 4.320 0.001 0.000 0.320 99 A C 0.521 178.033 177.584 -0.120 0.000 1.466 99 A CA -0.033 51.901 52.037 -0.171 0.000 1.099 99 A CB -0.681 18.217 19.000 -0.169 0.000 1.136 99 A HN 1.103 nan 8.150 nan 0.000 0.532 100 A N 2.996 125.761 122.820 -0.091 0.000 2.594 100 A HA 0.450 4.771 4.320 0.001 0.000 0.287 100 A C 0.273 177.827 177.584 -0.051 0.000 1.227 100 A CA -0.157 51.842 52.037 -0.064 0.000 0.952 100 A CB -0.130 18.838 19.000 -0.053 0.000 1.161 100 A HN 0.663 nan 8.150 nan 0.000 0.524 101 I N 2.713 123.254 120.570 -0.049 0.000 2.379 101 I HA 0.197 4.367 4.170 0.001 0.000 0.290 101 I C 0.458 176.559 176.117 -0.027 0.000 1.063 101 I CA -0.259 61.020 61.300 -0.036 0.000 1.351 101 I CB 0.736 38.717 38.000 -0.031 0.000 1.410 101 I HN 0.430 nan 8.210 nan 0.000 0.505 102 I N 3.837 124.394 120.570 -0.022 0.000 2.945 102 I HA 0.760 4.930 4.170 0.001 0.000 0.292 102 I C 0.794 176.910 176.117 -0.000 0.000 1.093 102 I CA -0.200 61.093 61.300 -0.012 0.000 1.336 102 I CB 0.677 38.670 38.000 -0.012 0.000 1.435 102 I HN 0.747 nan 8.210 nan 0.000 0.593 103 G N 2.928 111.734 108.800 0.010 0.000 2.855 103 G HA2 -0.221 3.739 3.960 0.001 0.000 0.352 103 G HA3 -0.221 3.739 3.960 0.001 0.000 0.352 103 G C 0.276 175.205 174.900 0.048 0.000 1.415 103 G CA -0.327 44.788 45.100 0.025 0.000 0.871 103 G HN 1.004 nan 8.290 nan 0.000 0.543 104 C N 0.865 120.214 119.300 0.081 0.000 2.422 104 C HA 0.204 4.665 4.460 0.001 0.000 0.286 104 C C 3.289 178.377 174.990 0.163 0.000 1.412 104 C CA 1.756 60.879 59.018 0.175 0.000 1.786 104 C CB -1.656 26.235 27.740 0.253 0.000 1.835 104 C HN 1.352 nan 8.230 nan 0.000 0.533 105 A N 0.459 123.309 122.820 0.049 0.000 2.121 105 A HA 0.151 4.471 4.320 0.001 0.000 0.218 105 A C 2.195 179.789 177.584 0.016 0.000 1.154 105 A CA 1.707 53.741 52.037 -0.005 0.000 0.679 105 A CB -0.549 18.435 19.000 -0.027 0.000 0.795 105 A HN 0.578 nan 8.150 nan 0.000 0.458 106 G N -1.203 107.618 108.800 0.035 0.000 3.126 106 G HA2 0.247 4.208 3.960 0.001 0.000 0.224 106 G HA3 0.247 4.208 3.960 0.001 0.000 0.224 106 G C 1.261 176.180 174.900 0.031 0.000 1.142 106 G CA 0.144 45.254 45.100 0.016 0.000 0.759 106 G HN 0.370 nan 8.290 nan 0.000 0.550 107 L N 0.120 121.397 121.223 0.090 0.000 1.989 107 L HA -0.092 4.249 4.340 0.001 0.000 0.211 107 L C 2.931 179.842 176.870 0.068 0.000 1.071 107 L CA 1.052 55.937 54.840 0.076 0.000 0.749 107 L CB -0.278 41.850 42.059 0.115 0.000 0.890 107 L HN 0.039 nan 8.230 nan 0.000 0.431 108 K N 0.236 120.725 120.400 0.149 0.000 2.001 108 K HA -0.194 4.127 4.320 0.001 0.000 0.214 108 K C 2.162 178.775 176.600 0.022 0.000 1.050 108 K CA 1.819 58.167 56.287 0.101 0.000 0.934 108 K CB -0.588 31.981 32.500 0.115 0.000 0.718 108 K HN 0.311 nan 8.250 nan 0.000 0.443 109 A N 0.767 123.590 122.820 0.006 0.000 1.933 109 A HA -0.138 4.182 4.320 0.001 0.000 0.218 109 A C 2.370 179.925 177.584 -0.048 0.000 1.175 109 A CA 2.221 54.243 52.037 -0.025 0.000 0.628 109 A CB -0.880 18.103 19.000 -0.027 0.000 0.814 109 A HN 0.361 nan 8.150 nan 0.000 0.444 110 T N 0.080 114.605 114.554 -0.049 0.000 2.708 110 T HA -0.137 4.213 4.350 0.001 0.000 0.266 110 T C 1.839 176.487 174.700 -0.088 0.000 1.037 110 T CA 1.564 63.617 62.100 -0.078 0.000 1.146 110 T CB -0.369 68.454 68.868 -0.076 0.000 0.865 110 T HN 0.334 nan 8.240 nan 0.000 0.435 111 L N 1.482 122.661 121.223 -0.072 0.000 2.083 111 L HA 0.121 4.461 4.340 0.001 0.000 0.209 111 L C 2.555 179.369 176.870 -0.094 0.000 1.083 111 L CA 1.770 56.561 54.840 -0.082 0.000 0.752 111 L CB -1.096 40.922 42.059 -0.068 0.000 0.899 111 L HN 0.215 nan 8.230 nan 0.000 0.433 112 A N -0.377 122.397 122.820 -0.076 0.000 1.902 112 A HA -0.117 4.203 4.320 0.001 0.000 0.217 112 A C 2.465 179.984 177.584 -0.109 0.000 1.181 112 A CA 1.904 53.890 52.037 -0.085 0.000 0.623 112 A CB -1.173 17.793 19.000 -0.056 0.000 0.818 112 A HN 0.579 nan 8.150 nan 0.000 0.443 113 A N -0.132 122.626 122.820 -0.103 0.000 1.902 113 A HA -0.063 4.257 4.320 0.001 0.000 0.217 113 A C 2.118 179.624 177.584 -0.131 0.000 1.181 113 A CA 1.474 53.444 52.037 -0.112 0.000 0.623 113 A CB -0.599 18.328 19.000 -0.122 0.000 0.818 113 A HN 0.493 nan 8.150 nan 0.000 0.443 114 I N -0.880 119.608 120.570 -0.136 0.000 2.286 114 I HA -0.266 3.904 4.170 0.001 0.000 0.248 114 I C 2.660 178.668 176.117 -0.183 0.000 1.115 114 I CA 1.300 62.520 61.300 -0.133 0.000 1.392 114 I CB -0.303 37.628 38.000 -0.114 0.000 1.065 114 I HN 0.292 nan 8.210 nan 0.000 0.418 115 R N 0.563 120.896 120.500 -0.279 0.000 2.189 115 R HA -0.103 4.237 4.340 0.001 0.000 0.223 115 R C 1.899 177.855 176.300 -0.573 0.000 1.092 115 R CA 0.661 56.372 56.100 -0.648 0.000 0.989 115 R CB -0.078 29.913 30.300 -0.515 0.000 0.876 115 R HN 0.180 nan 8.270 nan 0.000 0.457 116 K N -0.362 119.884 120.400 -0.257 0.000 2.504 116 K HA 0.010 4.331 4.320 0.001 0.000 0.195 116 K C 1.168 177.729 176.600 -0.065 0.000 1.036 116 K CA 0.912 57.118 56.287 -0.135 0.000 0.984 116 K CB 0.018 32.468 32.500 -0.082 0.000 0.788 116 K HN 0.422 nan 8.250 nan 0.000 0.488 117 G N 1.761 110.524 108.800 -0.061 0.000 2.166 117 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 117 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 117 G C 0.546 175.466 174.900 0.033 0.000 0.986 117 G CA 0.915 46.033 45.100 0.029 0.000 0.683 117 G HN 0.211 nan 8.290 nan 0.000 0.527 118 K N -0.164 120.243 120.400 0.011 0.000 2.879 118 K HA 0.529 4.850 4.320 0.001 0.000 0.287 118 K C 0.653 177.271 176.600 0.031 0.000 0.988 118 K CA 0.176 56.488 56.287 0.041 0.000 1.528 118 K CB -0.736 31.792 32.500 0.047 0.000 2.046 118 K HN 0.116 nan 8.250 nan 0.000 0.785 119 T N 1.489 116.069 114.554 0.042 0.000 2.771 119 T HA 0.453 4.803 4.350 0.001 0.000 0.281 119 T C -0.619 173.968 174.700 -0.188 0.000 0.982 119 T CA -0.622 61.481 62.100 0.006 0.000 0.978 119 T CB 1.150 70.135 68.868 0.195 0.000 0.930 119 T HN 0.038 nan 8.240 nan 0.000 0.447 120 V N 2.711 122.473 119.914 -0.253 0.000 2.443 120 V HA 0.647 4.767 4.120 0.001 0.000 0.293 120 V C 0.100 175.951 176.094 -0.405 0.000 1.021 120 V CA -1.130 60.949 62.300 -0.368 0.000 0.848 120 V CB 1.453 33.126 31.823 -0.251 0.000 0.998 120 V HN 1.067 nan 8.190 nan 0.000 0.424 121 A N 5.568 128.036 122.820 -0.586 0.000 2.310 121 A HA 0.674 4.994 4.320 0.001 0.000 0.300 121 A C -0.635 176.769 177.584 -0.300 0.000 1.269 121 A CA -0.241 51.557 52.037 -0.398 0.000 0.909 121 A CB 0.196 18.952 19.000 -0.407 0.000 1.144 121 A HN 0.799 nan 8.150 nan 0.000 0.540 122 L N 3.386 124.479 121.223 -0.217 0.000 2.265 122 L HA 0.606 4.946 4.340 0.001 0.000 0.288 122 L C 0.814 177.625 176.870 -0.098 0.000 1.058 122 L CA 0.722 55.463 54.840 -0.164 0.000 0.809 122 L CB 1.260 43.220 42.059 -0.164 0.000 1.179 122 L HN 0.696 nan 8.230 nan 0.000 0.429 123 A N 3.993 126.764 122.820 -0.082 0.000 2.074 123 A HA 0.142 4.462 4.320 0.001 0.000 0.200 123 A C 0.872 178.439 177.584 -0.028 0.000 1.335 123 A CA -0.118 51.896 52.037 -0.039 0.000 0.922 123 A CB -0.276 18.700 19.000 -0.040 0.000 0.972 123 A HN 0.724 nan 8.150 nan 0.000 0.475 124 N N 1.065 119.737 118.700 -0.047 0.000 2.411 124 N HA -0.022 4.718 4.740 0.001 0.000 0.261 124 N C 0.422 175.917 175.510 -0.025 0.000 1.248 124 N CA 0.491 53.520 53.050 -0.035 0.000 0.885 124 N CB 0.692 39.151 38.487 -0.047 0.000 1.062 124 N HN 0.396 nan 8.380 nan 0.000 0.471 125 K N 3.131 123.529 120.400 -0.004 0.000 2.128 125 K HA -0.051 4.269 4.320 0.001 0.000 0.202 125 K C 1.248 177.845 176.600 -0.004 0.000 1.050 125 K CA 0.857 57.151 56.287 0.012 0.000 0.966 125 K CB 0.131 32.651 32.500 0.033 0.000 0.759 125 K HN 0.487 nan 8.250 nan 0.000 0.454 126 E N 1.111 121.309 120.200 -0.004 0.000 2.171 126 E HA -0.150 4.200 4.350 0.001 0.000 0.197 126 E C 1.900 178.471 176.600 -0.048 0.000 0.997 126 E CA 1.112 57.506 56.400 -0.011 0.000 0.810 126 E CB -0.241 29.465 29.700 0.010 0.000 0.738 126 E HN 0.086 nan 8.360 nan 0.000 0.467 127 S N 0.099 115.762 115.700 -0.062 0.000 2.368 127 S HA -0.187 4.283 4.470 0.001 0.000 0.226 127 S C 1.783 176.294 174.600 -0.148 0.000 1.044 127 S CA 1.301 59.439 58.200 -0.103 0.000 1.062 127 S CB -0.236 62.901 63.200 -0.105 0.000 0.931 127 S HN 0.229 nan 8.310 nan 0.000 0.440 128 L N 0.308 121.451 121.223 -0.134 0.000 2.298 128 L HA 0.081 4.422 4.340 0.001 0.000 0.209 128 L C 2.201 179.003 176.870 -0.113 0.000 1.084 128 L CA 0.374 55.107 54.840 -0.178 0.000 0.816 128 L CB -0.444 41.541 42.059 -0.124 0.000 0.967 128 L HN 0.176 nan 8.230 nan 0.000 0.460 129 V N -0.869 119.027 119.914 -0.030 0.000 2.379 129 V HA -0.165 3.955 4.120 0.001 0.000 0.245 129 V C 2.318 178.410 176.094 -0.005 0.000 1.044 129 V CA 1.982 64.296 62.300 0.024 0.000 1.036 129 V CB -0.064 31.778 31.823 0.033 0.000 0.664 129 V HN 0.331 nan 8.190 nan 0.000 0.453 130 S N -0.551 115.123 115.700 -0.042 0.000 2.475 130 S HA 0.340 4.810 4.470 0.001 0.000 0.224 130 S C 1.462 175.999 174.600 -0.106 0.000 1.042 130 S CA 0.677 58.846 58.200 -0.051 0.000 0.935 130 S CB 0.472 63.651 63.200 -0.036 0.000 0.801 130 S HN 0.569 nan 8.310 nan 0.000 0.509 131 A N 0.842 123.570 122.820 -0.154 0.000 2.616 131 A HA 0.646 4.966 4.320 0.001 0.000 0.294 131 A C 1.577 179.001 177.584 -0.266 0.000 1.091 131 A CA 0.249 52.171 52.037 -0.193 0.000 0.971 131 A CB -0.473 18.410 19.000 -0.195 0.000 1.222 131 A HN 0.355 nan 8.150 nan 0.000 0.521 132 G N 0.847 109.402 108.800 -0.408 0.000 2.529 132 G HA2 -0.131 3.829 3.960 0.001 0.000 0.219 132 G HA3 -0.131 3.829 3.960 0.001 0.000 0.219 132 G C 1.508 176.037 174.900 -0.619 0.000 1.177 132 G CA 1.504 46.136 45.100 -0.779 0.000 0.773 132 G HN 0.764 nan 8.290 nan 0.000 0.573 133 G N 0.662 109.210 108.800 -0.419 0.000 2.440 133 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 133 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 133 G C 1.842 176.665 174.900 -0.128 0.000 1.154 133 G CA 0.870 45.879 45.100 -0.152 0.000 0.767 133 G HN 0.439 nan 8.290 nan 0.000 0.552 134 L N -0.137 121.001 121.223 -0.141 0.000 2.056 134 L HA -0.040 4.300 4.340 0.001 0.000 0.207 134 L C 3.111 179.915 176.870 -0.109 0.000 1.078 134 L CA 0.662 55.436 54.840 -0.110 0.000 0.749 134 L CB -0.346 41.641 42.059 -0.120 0.000 0.901 134 L HN 0.130 nan 8.230 nan 0.000 0.433 135 M N -0.477 119.034 119.600 -0.148 0.000 2.086 135 M HA -0.176 4.304 4.480 0.001 0.000 0.261 135 M C 2.392 178.622 176.300 -0.117 0.000 1.067 135 M CA 1.700 56.918 55.300 -0.136 0.000 1.116 135 M CB -0.797 31.701 32.600 -0.170 0.000 1.348 135 M HN 0.165 nan 8.290 nan 0.000 0.407 136 I N 0.373 120.862 120.570 -0.136 0.000 2.315 136 I HA -0.236 3.935 4.170 0.001 0.000 0.248 136 I C 1.861 177.939 176.117 -0.064 0.000 1.117 136 I CA 1.264 62.502 61.300 -0.104 0.000 1.404 136 I CB -1.538 36.402 38.000 -0.101 0.000 1.071 136 I HN 0.222 nan 8.210 nan 0.000 0.419 137 D N 1.339 121.704 120.400 -0.058 0.000 2.123 137 D HA -0.127 4.513 4.640 0.001 0.000 0.196 137 D C 2.288 178.579 176.300 -0.015 0.000 0.992 137 D CA 1.628 55.606 54.000 -0.037 0.000 0.833 137 D CB -0.041 40.737 40.800 -0.037 0.000 0.954 137 D HN 0.299 nan 8.370 nan 0.000 0.455 138 A N 0.491 123.314 122.820 0.006 0.000 1.930 138 A HA -0.112 4.208 4.320 0.001 0.000 0.217 138 A C 2.524 180.183 177.584 0.125 0.000 1.175 138 A CA 1.024 53.120 52.037 0.100 0.000 0.627 138 A CB -0.675 18.362 19.000 0.062 0.000 0.815 138 A HN 0.140 nan 8.150 nan 0.000 0.443 139 V N 0.087 120.016 119.914 0.025 0.000 2.295 139 V HA -0.286 3.834 4.120 0.001 0.000 0.246 139 V C 2.673 178.781 176.094 0.023 0.000 1.049 139 V CA 2.348 64.654 62.300 0.010 0.000 1.024 139 V CB -0.778 31.017 31.823 -0.046 0.000 0.648 139 V HN 0.540 nan 8.190 nan 0.000 0.447 140 R N -0.410 120.089 120.500 -0.002 0.000 2.075 140 R HA -0.150 4.190 4.340 0.001 0.000 0.232 140 R C 2.400 178.679 176.300 -0.035 0.000 1.126 140 R CA 1.469 57.562 56.100 -0.011 0.000 0.963 140 R CB -0.299 29.988 30.300 -0.021 0.000 0.858 140 R HN 0.614 nan 8.270 nan 0.000 0.435 141 E N 0.356 120.514 120.200 -0.071 0.000 2.077 141 E HA -0.195 4.155 4.350 0.001 0.000 0.193 141 E C 0.812 177.229 176.600 -0.306 0.000 0.989 141 E CA 1.343 57.616 56.400 -0.210 0.000 0.800 141 E CB 0.117 29.629 29.700 -0.313 0.000 0.746 141 E HN 0.518 nan 8.360 nan 0.000 0.452 142 H N -1.680 117.381 119.070 -0.015 0.000 2.529 142 H HA 0.283 4.839 4.556 0.000 0.000 0.277 142 H C 0.794 176.121 175.328 -0.001 0.000 1.004 142 H CA 0.460 56.502 56.048 -0.009 0.000 1.167 142 H CB 1.150 30.902 29.762 -0.015 0.000 1.445 142 H HN 0.324 nan 8.280 nan 0.000 0.554 143 G N 1.450 110.296 108.800 0.077 0.000 2.249 143 G HA2 -0.330 3.631 3.960 0.001 0.000 0.273 143 G HA3 -0.330 3.631 3.960 0.001 0.000 0.273 143 G C 0.242 175.185 174.900 0.072 0.000 1.036 143 G CA 0.498 45.638 45.100 0.065 0.000 0.824 143 G HN 0.388 nan 8.290 nan 0.000 0.504 144 T N 0.942 115.533 114.554 0.062 0.000 2.926 144 T HA 0.440 4.790 4.350 0.001 0.000 0.307 144 T C 0.767 175.470 174.700 0.005 0.000 1.059 144 T CA 0.744 62.860 62.100 0.026 0.000 1.122 144 T CB 1.083 69.947 68.868 -0.008 0.000 0.972 144 T HN 0.222 nan 8.240 nan 0.000 0.545 145 T N 3.986 118.537 114.554 -0.004 0.000 2.811 145 T HA 0.342 4.693 4.350 0.001 0.000 0.309 145 T C -0.288 174.323 174.700 -0.147 0.000 1.005 145 T CA -0.548 61.524 62.100 -0.046 0.000 0.955 145 T CB 0.046 68.934 68.868 0.033 0.000 0.970 145 T HN 0.254 nan 8.240 nan 0.000 0.496 146 L N 5.820 126.933 121.223 -0.184 0.000 2.257 146 L HA 0.519 4.859 4.340 0.001 0.000 0.290 146 L C -0.962 175.699 176.870 -0.349 0.000 1.044 146 L CA -0.326 54.373 54.840 -0.234 0.000 0.810 146 L CB 0.331 42.271 42.059 -0.198 0.000 1.193 146 L HN 0.562 nan 8.230 nan 0.000 0.425 147 L N 8.196 129.182 121.223 -0.395 0.000 2.316 147 L HA 0.504 4.845 4.340 0.001 0.000 0.280 147 L C -2.137 174.520 176.870 -0.355 0.000 1.006 147 L CA -1.828 52.678 54.840 -0.557 0.000 0.836 147 L CB 1.584 43.335 42.059 -0.512 0.000 1.221 147 L HN 0.481 nan 8.230 nan 0.000 0.418 148 P HA 0.028 nan 4.420 nan 0.000 0.268 148 P C 0.415 177.690 177.300 -0.042 0.000 1.204 148 P CA -0.115 62.912 63.100 -0.121 0.000 0.768 148 P CB 2.185 33.879 31.700 -0.010 0.000 0.842 149 V N 1.793 121.707 119.914 -0.000 0.000 2.949 149 V HA 0.007 4.127 4.120 0.001 0.000 0.245 149 V C 0.815 176.934 176.094 0.041 0.000 1.086 149 V CA 0.948 63.265 62.300 0.028 0.000 1.097 149 V CB -0.711 31.120 31.823 0.013 0.000 0.762 149 V HN 0.478 nan 8.190 nan 0.000 0.470 150 D N 0.730 121.167 120.400 0.061 0.000 2.449 150 D HA 0.061 4.701 4.640 0.001 0.000 0.236 150 D C 1.397 177.683 176.300 -0.022 0.000 1.149 150 D CA 0.449 54.458 54.000 0.014 0.000 0.878 150 D CB 1.342 42.149 40.800 0.013 0.000 1.198 150 D HN 0.051 nan 8.370 nan 0.000 0.446 151 S N 2.026 117.676 115.700 -0.083 0.000 2.389 151 S HA -0.275 4.196 4.470 0.001 0.000 0.229 151 S C 1.646 176.214 174.600 -0.053 0.000 1.048 151 S CA 1.641 59.763 58.200 -0.129 0.000 1.117 151 S CB -0.168 62.890 63.200 -0.236 0.000 1.020 151 S HN 0.526 nan 8.310 nan 0.000 0.430 152 E N 0.369 120.518 120.200 -0.085 0.000 2.051 152 E HA -0.125 4.226 4.350 0.001 0.000 0.192 152 E C 1.915 178.565 176.600 0.083 0.000 0.991 152 E CA 1.541 57.926 56.400 -0.025 0.000 0.799 152 E CB -0.407 29.220 29.700 -0.121 0.000 0.748 152 E HN 0.720 nan 8.360 nan 0.000 0.449 153 H N -0.293 118.882 119.070 0.175 0.000 2.389 153 H HA -0.015 4.541 4.556 0.000 0.000 0.299 153 H C 2.012 177.518 175.328 0.296 0.000 1.081 153 H CA 0.968 57.187 56.048 0.286 0.000 1.345 153 H CB 0.047 29.936 29.762 0.213 0.000 1.393 153 H HN 0.109 nan 8.280 nan 0.000 0.520 154 N N 0.990 119.844 118.700 0.256 0.000 2.188 154 N HA -0.123 4.618 4.740 0.001 0.000 0.184 154 N C 2.009 177.611 175.510 0.153 0.000 1.018 154 N CA 0.933 54.071 53.050 0.145 0.000 0.858 154 N CB 0.030 38.536 38.487 0.031 0.000 0.989 154 N HN 0.352 nan 8.380 nan 0.000 0.426 155 A N 1.536 124.453 122.820 0.162 0.000 1.877 155 A HA -0.069 4.251 4.320 0.001 0.000 0.216 155 A C 2.338 180.020 177.584 0.163 0.000 1.186 155 A CA 0.877 53.014 52.037 0.167 0.000 0.620 155 A CB -0.641 18.478 19.000 0.199 0.000 0.822 155 A HN 0.317 nan 8.150 nan 0.000 0.443 156 I N -1.910 118.752 120.570 0.152 0.000 2.127 156 I HA -0.260 3.910 4.170 0.001 0.000 0.241 156 I C 2.366 178.516 176.117 0.054 0.000 1.075 156 I CA 1.792 63.084 61.300 -0.014 0.000 1.334 156 I CB -0.427 37.404 38.000 -0.281 0.000 1.040 156 I HN 0.426 nan 8.210 nan 0.000 0.405 157 F N 1.757 121.809 119.950 0.170 0.000 2.091 157 F HA -0.303 4.224 4.527 0.001 0.000 0.299 157 F C 2.606 178.611 175.800 0.342 0.000 1.103 157 F CA 1.847 60.083 58.000 0.394 0.000 1.228 157 F CB -0.379 38.844 39.000 0.371 0.000 0.984 157 F HN 0.087 nan 8.300 nan 0.000 0.477 158 Q N -1.502 118.554 119.800 0.427 0.000 2.437 158 Q HA -0.145 4.196 4.340 0.001 0.000 0.210 158 Q C 1.592 177.724 176.000 0.220 0.000 0.972 158 Q CA 1.126 57.130 55.803 0.334 0.000 0.903 158 Q CB -0.233 28.619 28.738 0.190 0.000 0.967 158 Q HN 0.435 nan 8.270 nan 0.000 0.486 159 C N -0.649 118.746 119.300 0.158 0.000 3.336 159 C HA 0.296 4.756 4.460 0.001 0.000 0.291 159 C C 0.194 175.242 174.990 0.097 0.000 1.363 159 C CA -0.879 58.216 59.018 0.128 0.000 1.737 159 C CB -0.688 27.118 27.740 0.109 0.000 2.274 159 C HN 0.270 nan 8.230 nan 0.000 0.663 160 F N 4.064 123.883 119.950 -0.218 0.000 2.404 160 F HA 0.477 5.004 4.527 0.001 0.000 0.339 160 F C -2.104 173.356 175.800 -0.566 0.000 1.105 160 F CA -2.392 55.364 58.000 -0.407 0.000 1.087 160 F CB 1.217 39.934 39.000 -0.471 0.000 1.143 160 F HN -0.056 nan 8.300 nan 0.000 0.491 161 P HA 0.086 nan 4.420 nan 0.000 0.251 161 P C -0.985 176.038 177.300 -0.461 0.000 1.718 161 P CA -0.148 62.657 63.100 -0.492 0.000 1.119 161 P CB -0.093 31.483 31.700 -0.206 0.000 1.762 162 H N 2.368 121.411 119.070 -0.045 0.000 2.897 162 H HA -0.014 4.543 4.556 0.001 0.000 0.347 162 H C 1.129 176.312 175.328 -0.243 0.000 1.068 162 H CA 0.680 56.658 56.048 -0.116 0.000 1.426 162 H CB 0.077 29.603 29.762 -0.393 0.000 1.410 162 H HN 0.673 nan 8.280 nan 0.000 0.597 163 H N -0.303 118.883 119.070 0.193 0.000 3.882 163 H HA -0.156 4.400 4.556 0.001 0.000 0.165 163 H C -0.157 175.123 175.328 -0.079 0.000 0.896 163 H CA 0.809 56.898 56.048 0.068 0.000 1.243 163 H CB -0.686 29.127 29.762 0.084 0.000 0.958 163 H HN 0.569 nan 8.280 nan 0.000 0.400 164 N N 0.515 119.149 118.700 -0.111 0.000 2.664 164 N HA 0.081 4.821 4.740 0.001 0.000 0.287 164 N C 0.820 176.041 175.510 -0.481 0.000 1.869 164 N CA 0.062 52.832 53.050 -0.468 0.000 0.832 164 N CB 0.638 38.554 38.487 -0.952 0.000 1.293 164 N HN 0.467 nan 8.380 nan 0.000 0.498 165 R N -0.760 119.605 120.500 -0.225 0.000 2.241 165 R HA -0.001 4.340 4.340 0.001 0.000 0.224 165 R C -0.098 176.096 176.300 -0.176 0.000 1.101 165 R CA 0.825 56.816 56.100 -0.181 0.000 0.995 165 R CB -0.054 30.345 30.300 0.166 0.000 0.870 165 R HN -0.036 nan 8.270 nan 0.000 0.463 166 D N 0.412 120.710 120.400 -0.170 0.000 2.371 166 D HA -0.096 4.545 4.640 0.001 0.000 0.221 166 D C 0.848 177.173 176.300 0.040 0.000 0.986 166 D CA 0.733 54.695 54.000 -0.063 0.000 0.899 166 D CB -0.034 40.745 40.800 -0.035 0.000 0.902 166 D HN 0.291 nan 8.370 nan 0.000 0.530 167 Y N 0.570 120.773 120.300 -0.162 0.000 2.546 167 Y HA 0.057 4.608 4.550 0.001 0.000 0.287 167 Y C 0.980 176.695 175.900 -0.309 0.000 1.158 167 Y CA -0.500 57.507 58.100 -0.156 0.000 1.307 167 Y CB -0.357 38.055 38.460 -0.080 0.000 1.036 167 Y HN -0.257 nan 8.280 nan 0.000 0.532 168 V N 1.624 121.382 119.914 -0.260 0.000 2.461 168 V HA 0.159 4.279 4.120 0.001 0.000 0.275 168 V C 1.298 177.262 176.094 -0.216 0.000 1.047 168 V CA -0.277 61.785 62.300 -0.397 0.000 0.955 168 V CB 1.729 33.287 31.823 -0.441 0.000 0.988 168 V HN 0.148 nan 8.190 nan 0.000 0.471 169 R N 4.182 124.561 120.500 -0.203 0.000 2.105 169 R HA 0.209 4.549 4.340 0.001 0.000 0.214 169 R C 0.608 176.829 176.300 -0.133 0.000 1.091 169 R CA 0.444 56.472 56.100 -0.121 0.000 1.007 169 R CB 0.402 30.652 30.300 -0.083 0.000 0.912 169 R HN 0.839 nan 8.270 nan 0.000 0.450 170 R N -0.573 119.822 120.500 -0.176 0.000 2.664 170 R HA 0.364 4.704 4.340 0.001 0.000 0.266 170 R C -1.506 174.655 176.300 -0.231 0.000 1.046 170 R CA -0.790 55.199 56.100 -0.185 0.000 0.885 170 R CB 0.881 31.117 30.300 -0.106 0.000 1.254 170 R HN -0.047 nan 8.270 nan 0.000 0.465 171 I N 2.954 123.344 120.570 -0.300 0.000 2.406 171 I HA 0.409 4.579 4.170 0.001 0.000 0.290 171 I C -0.383 175.683 176.117 -0.085 0.000 0.999 171 I CA -1.092 60.053 61.300 -0.259 0.000 1.124 171 I CB 1.932 39.650 38.000 -0.469 0.000 1.289 171 I HN 0.479 nan 8.210 nan 0.000 0.441 172 I N 7.263 127.821 120.570 -0.019 0.000 2.330 172 I HA 0.377 4.548 4.170 0.001 0.000 0.289 172 I C -0.241 175.934 176.117 0.097 0.000 1.001 172 I CA -0.457 60.872 61.300 0.049 0.000 1.193 172 I CB 1.327 39.338 38.000 0.018 0.000 1.345 172 I HN 0.353 nan 8.210 nan 0.000 0.461 173 I N 6.185 126.844 120.570 0.149 0.000 2.297 173 I HA 0.158 4.328 4.170 0.001 0.000 0.291 173 I C 0.743 176.936 176.117 0.127 0.000 1.033 173 I CA -0.362 61.029 61.300 0.151 0.000 1.253 173 I CB 1.221 39.331 38.000 0.182 0.000 1.396 173 I HN 0.587 nan 8.210 nan 0.000 0.476 174 T N 3.265 117.900 114.554 0.134 0.000 2.913 174 T HA 0.705 5.055 4.350 0.001 0.000 0.297 174 T C -0.132 174.637 174.700 0.115 0.000 1.029 174 T CA -0.745 61.451 62.100 0.161 0.000 1.104 174 T CB 1.738 70.746 68.868 0.232 0.000 0.964 174 T HN 0.673 nan 8.240 nan 0.000 0.532 175 A N 1.581 124.457 122.820 0.093 0.000 2.422 175 A HA 0.628 4.948 4.320 0.001 0.000 0.302 175 A C 1.071 178.643 177.584 -0.020 0.000 1.041 175 A CA -0.354 51.691 52.037 0.013 0.000 0.708 175 A CB 1.404 20.382 19.000 -0.037 0.000 1.257 175 A HN 1.131 nan 8.150 nan 0.000 0.414 176 S N 1.478 117.139 115.700 -0.064 0.000 2.419 176 S HA 0.250 4.720 4.470 0.001 0.000 0.233 176 S C 1.527 176.052 174.600 -0.124 0.000 1.016 176 S CA 1.600 59.733 58.200 -0.112 0.000 0.974 176 S CB -0.146 62.984 63.200 -0.117 0.000 0.786 176 S HN 2.732 nan 8.310 nan 0.000 0.492 177 G N 0.359 109.070 108.800 -0.148 0.000 2.213 177 G HA2 0.241 4.201 3.960 0.001 0.000 0.226 177 G HA3 0.241 4.201 3.960 0.001 0.000 0.226 177 G C 1.127 175.878 174.900 -0.248 0.000 0.992 177 G CA 0.213 45.186 45.100 -0.211 0.000 0.632 177 G HN 1.895 nan 8.290 nan 0.000 0.511 178 G N 0.035 108.720 108.800 -0.193 0.000 2.855 178 G HA2 0.145 4.105 3.960 0.001 0.000 0.352 178 G HA3 0.145 4.105 3.960 0.001 0.000 0.352 178 G C -0.575 174.188 174.900 -0.227 0.000 1.415 178 G CA 0.335 45.314 45.100 -0.202 0.000 0.871 178 G HN 0.899 nan 8.290 nan 0.000 0.543 179 P HA -0.007 nan 4.420 nan 0.000 0.220 179 P C 0.930 177.993 177.300 -0.395 0.000 1.148 179 P CA 1.472 64.278 63.100 -0.491 0.000 0.803 179 P CB -0.049 31.175 31.700 -0.793 0.000 0.782 180 F N -0.381 119.599 119.950 0.051 0.000 2.750 180 F HA 0.383 4.910 4.527 0.000 0.000 0.297 180 F C 2.218 178.163 175.800 0.241 0.000 1.138 180 F CA -1.137 56.940 58.000 0.129 0.000 1.346 180 F CB -0.923 38.176 39.000 0.166 0.000 0.965 180 F HN -0.206 nan 8.300 nan 0.000 0.514 181 R N 0.869 121.494 120.500 0.209 0.000 2.117 181 R HA -0.177 4.163 4.340 0.001 0.000 0.243 181 R C 1.513 177.935 176.300 0.205 0.000 1.143 181 R CA 2.166 58.358 56.100 0.153 0.000 0.968 181 R CB -0.240 30.069 30.300 0.014 0.000 0.863 181 R HN 0.355 nan 8.270 nan 0.000 0.444 182 T N -2.684 111.970 114.554 0.167 0.000 3.174 182 T HA 0.201 4.551 4.350 0.001 0.000 0.269 182 T C -0.080 174.696 174.700 0.126 0.000 1.017 182 T CA -0.490 61.687 62.100 0.128 0.000 0.899 182 T CB 0.615 69.530 68.868 0.079 0.000 1.077 182 T HN -0.040 nan 8.240 nan 0.000 0.552 183 T N 3.270 117.931 114.554 0.178 0.000 2.799 183 T HA 0.546 4.897 4.350 0.001 0.000 0.286 183 T C 0.537 175.251 174.700 0.024 0.000 0.973 183 T CA -0.601 61.559 62.100 0.100 0.000 1.035 183 T CB 1.453 70.391 68.868 0.117 0.000 0.932 183 T HN 0.554 nan 8.240 nan 0.000 0.469 184 S N 2.987 118.673 115.700 -0.023 0.000 2.600 184 S HA 0.272 4.743 4.470 0.001 0.000 0.265 184 S C 1.471 176.006 174.600 -0.108 0.000 1.325 184 S CA -0.836 57.332 58.200 -0.053 0.000 1.002 184 S CB 0.281 63.457 63.200 -0.039 0.000 0.921 184 S HN 0.614 nan 8.310 nan 0.000 0.554 185 L N 1.108 122.262 121.223 -0.115 0.000 2.046 185 L HA -0.080 4.260 4.340 0.001 0.000 0.208 185 L C 3.058 179.866 176.870 -0.103 0.000 1.077 185 L CA 1.548 56.310 54.840 -0.131 0.000 0.747 185 L CB -1.107 40.883 42.059 -0.116 0.000 0.896 185 L HN 0.965 nan 8.230 nan 0.000 0.432 186 A N -0.054 122.720 122.820 -0.078 0.000 1.917 186 A HA -0.246 4.075 4.320 0.001 0.000 0.219 186 A C 2.133 179.672 177.584 -0.076 0.000 1.182 186 A CA 1.925 53.925 52.037 -0.062 0.000 0.633 186 A CB -0.419 18.554 19.000 -0.045 0.000 0.819 186 A HN 0.502 nan 8.150 nan 0.000 0.448 187 E N -1.018 119.124 120.200 -0.097 0.000 2.230 187 E HA 0.005 4.356 4.350 0.001 0.000 0.192 187 E C 1.974 178.445 176.600 -0.216 0.000 0.987 187 E CA 0.628 56.955 56.400 -0.122 0.000 0.841 187 E CB -0.180 29.460 29.700 -0.100 0.000 0.783 187 E HN 0.635 nan 8.360 nan 0.000 0.481 188 M N 0.555 119.989 119.600 -0.276 0.000 2.296 188 M HA -0.076 4.405 4.480 0.001 0.000 0.265 188 M C 2.435 178.615 176.300 -0.201 0.000 1.064 188 M CA 0.825 55.858 55.300 -0.444 0.000 1.109 188 M CB -0.170 32.219 32.600 -0.351 0.000 1.396 188 M HN 0.110 nan 8.290 nan 0.000 0.430 189 A N 0.322 123.084 122.820 -0.097 0.000 1.948 189 A HA -0.167 4.153 4.320 0.001 0.000 0.220 189 A C 2.009 179.597 177.584 0.007 0.000 1.177 189 A CA 2.240 54.264 52.037 -0.022 0.000 0.636 189 A CB -1.004 17.978 19.000 -0.029 0.000 0.815 189 A HN 0.586 nan 8.150 nan 0.000 0.449 190 T N -1.930 112.605 114.554 -0.032 0.000 3.134 190 T HA 0.405 4.755 4.350 0.001 0.000 0.260 190 T C 0.321 175.025 174.700 0.006 0.000 1.027 190 T CA 0.180 62.282 62.100 0.004 0.000 0.913 190 T CB -1.018 67.845 68.868 -0.009 0.000 1.046 190 T HN 0.641 nan 8.240 nan 0.000 0.553 191 V N 1.551 121.435 119.914 -0.051 0.000 2.843 191 V HA 0.556 4.677 4.120 0.001 0.000 0.305 191 V C 0.552 176.753 176.094 0.179 0.000 1.065 191 V CA -0.590 61.688 62.300 -0.037 0.000 1.116 191 V CB 0.137 31.769 31.823 -0.317 0.000 0.968 191 V HN 0.541 nan 8.190 nan 0.000 0.487 192 T N 1.264 115.903 114.554 0.142 0.000 2.902 192 T HA 0.516 4.867 4.350 0.001 0.000 0.280 192 T C -1.806 172.964 174.700 0.118 0.000 0.992 192 T CA -1.706 60.452 62.100 0.097 0.000 1.015 192 T CB 1.408 70.288 68.868 0.020 0.000 1.044 192 T HN 0.521 nan 8.240 nan 0.000 0.520 193 P HA -0.102 nan 4.420 nan 0.000 0.217 193 P C 1.606 178.909 177.300 0.006 0.000 1.150 193 P CA 0.871 63.822 63.100 -0.248 0.000 0.832 193 P CB 0.049 31.447 31.700 -0.503 0.000 0.787 194 E N 0.138 120.327 120.200 -0.019 0.000 2.204 194 E HA -0.206 4.145 4.350 0.001 0.000 0.195 194 E C 2.013 178.637 176.600 0.040 0.000 0.990 194 E CA 1.075 57.480 56.400 0.007 0.000 0.821 194 E CB -0.711 28.985 29.700 -0.008 0.000 0.750 194 E HN 0.295 nan 8.360 nan 0.000 0.477 195 R N 1.070 121.617 120.500 0.078 0.000 2.140 195 R HA 0.135 4.475 4.340 0.001 0.000 0.213 195 R C 2.249 178.619 176.300 0.116 0.000 1.059 195 R CA 1.043 57.203 56.100 0.100 0.000 1.000 195 R CB -0.182 30.196 30.300 0.131 0.000 0.910 195 R HN 0.154 nan 8.270 nan 0.000 0.455 196 A N 0.816 123.754 122.820 0.197 0.000 2.066 196 A HA 0.087 4.407 4.320 0.001 0.000 0.218 196 A C 0.987 178.590 177.584 0.033 0.000 1.157 196 A CA 0.934 53.057 52.037 0.143 0.000 0.670 196 A CB -0.315 18.929 19.000 0.406 0.000 0.804 196 A HN 0.241 nan 8.150 nan 0.000 0.453 206 A N 1.223 124.060 122.820 0.028 0.000 1.898 206 A HA 0.078 4.399 4.320 0.001 0.000 0.216 206 A C 2.133 179.760 177.584 0.071 0.000 1.181 206 A CA 2.428 54.493 52.037 0.047 0.000 0.620 206 A CB -0.263 18.764 19.000 0.046 0.000 0.819 206 A HN 0.375 nan 8.150 nan 0.000 0.442 207 K N 0.267 120.704 120.400 0.063 0.000 2.063 207 K HA -0.126 4.194 4.320 0.001 0.000 0.208 207 K C 1.543 178.181 176.600 0.063 0.000 1.048 207 K CA 1.781 58.111 56.287 0.073 0.000 0.928 207 K CB -0.472 32.059 32.500 0.053 0.000 0.713 207 K HN 0.332 nan 8.250 nan 0.000 0.442 208 I N 1.046 121.640 120.570 0.041 0.000 2.286 208 I HA -0.187 3.984 4.170 0.001 0.000 0.248 208 I C 2.022 178.156 176.117 0.028 0.000 1.115 208 I CA 1.294 62.610 61.300 0.027 0.000 1.392 208 I CB -1.252 36.755 38.000 0.010 0.000 1.065 208 I HN 0.160 nan 8.210 nan 0.000 0.418 209 S N 0.799 116.520 115.700 0.035 0.000 2.383 209 S HA -0.050 4.420 4.470 0.001 0.000 0.227 209 S C 2.013 176.655 174.600 0.069 0.000 1.026 209 S CA 0.808 59.025 58.200 0.029 0.000 0.981 209 S CB -0.034 63.182 63.200 0.026 0.000 0.818 209 S HN 0.266 nan 8.310 nan 0.000 0.472 210 I N 2.249 122.898 120.570 0.131 0.000 2.315 210 I HA -0.118 4.053 4.170 0.001 0.000 0.248 210 I C 1.753 177.969 176.117 0.165 0.000 1.117 210 I CA 1.250 62.682 61.300 0.221 0.000 1.404 210 I CB -1.345 36.818 38.000 0.271 0.000 1.071 210 I HN 0.188 nan 8.210 nan 0.000 0.419 211 D N 0.175 120.631 120.400 0.093 0.000 2.178 211 D HA -0.140 4.500 4.640 0.001 0.000 0.201 211 D C 2.344 178.669 176.300 0.041 0.000 0.980 211 D CA 1.170 55.205 54.000 0.057 0.000 0.842 211 D CB 0.004 40.825 40.800 0.035 0.000 0.948 211 D HN 0.176 nan 8.370 nan 0.000 0.472 212 S N -0.266 115.448 115.700 0.024 0.000 2.387 212 S HA -0.033 4.437 4.470 0.001 0.000 0.226 212 S C 1.978 176.565 174.600 -0.022 0.000 1.026 212 S CA 1.091 59.275 58.200 -0.027 0.000 0.972 212 S CB 0.009 63.177 63.200 -0.053 0.000 0.814 212 S HN 0.231 nan 8.310 nan 0.000 0.477 213 A N 0.800 123.660 122.820 0.066 0.000 1.930 213 A HA -0.045 4.276 4.320 0.001 0.000 0.217 213 A C 2.364 180.275 177.584 0.546 0.000 1.175 213 A CA 2.111 54.259 52.037 0.185 0.000 0.627 213 A CB -1.289 17.858 19.000 0.246 0.000 0.815 213 A HN 0.728 nan 8.150 nan 0.000 0.443 214 T N -4.999 109.797 114.554 0.403 0.000 3.081 214 T HA 0.234 4.584 4.350 0.001 0.000 0.255 214 T C 0.900 175.733 174.700 0.221 0.000 1.113 214 T CA 0.814 63.102 62.100 0.312 0.000 1.082 214 T CB -0.345 68.519 68.868 -0.007 0.000 0.939 214 T HN 0.458 nan 8.240 nan 0.000 0.506 215 M N -1.538 118.090 119.600 0.046 0.000 2.943 215 M HA -0.201 4.280 4.480 0.001 0.000 0.198 215 M C 1.049 177.336 176.300 -0.021 0.000 0.606 215 M CA 0.835 56.086 55.300 -0.082 0.000 0.744 215 M CB -1.682 30.778 32.600 -0.233 0.000 2.671 215 M HN 0.426 nan 8.290 nan 0.000 0.342 216 M N 2.131 121.740 119.600 0.014 0.000 2.296 216 M HA -0.083 4.398 4.480 0.001 0.000 0.265 216 M C 1.714 178.020 176.300 0.009 0.000 1.064 216 M CA 2.643 57.952 55.300 0.014 0.000 1.109 216 M CB -0.364 32.243 32.600 0.012 0.000 1.396 216 M HN 0.505 nan 8.290 nan 0.000 0.430 217 N N -0.241 118.459 118.700 0.001 0.000 2.166 217 N HA -0.203 4.537 4.740 0.001 0.000 0.186 217 N C 1.236 176.745 175.510 -0.002 0.000 1.019 217 N CA 1.412 54.462 53.050 -0.000 0.000 0.856 217 N CB -0.666 37.813 38.487 -0.013 0.000 0.993 217 N HN 0.305 nan 8.380 nan 0.000 0.426 218 K N 0.438 120.827 120.400 -0.017 0.000 2.155 218 K HA 0.092 4.412 4.320 0.001 0.000 0.203 218 K C 2.141 178.750 176.600 0.015 0.000 1.052 218 K CA 1.007 57.290 56.287 -0.008 0.000 0.948 218 K CB -0.863 31.614 32.500 -0.039 0.000 0.728 218 K HN 0.435 nan 8.250 nan 0.000 0.448 219 G N 1.378 110.186 108.800 0.012 0.000 2.402 219 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 219 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 219 G C 1.651 176.566 174.900 0.024 0.000 1.162 219 G CA 0.375 45.488 45.100 0.021 0.000 0.777 219 G HN 0.155 nan 8.290 nan 0.000 0.539 220 L N -0.098 121.147 121.223 0.036 0.000 2.109 220 L HA 0.023 4.363 4.340 0.001 0.000 0.207 220 L C 2.794 179.724 176.870 0.101 0.000 1.086 220 L CA 0.975 55.848 54.840 0.056 0.000 0.760 220 L CB -0.388 41.702 42.059 0.053 0.000 0.910 220 L HN 0.247 nan 8.230 nan 0.000 0.437 221 E N 0.105 120.370 120.200 0.109 0.000 2.153 221 E HA -0.245 4.105 4.350 0.001 0.000 0.194 221 E C 2.061 178.820 176.600 0.264 0.000 0.988 221 E CA 0.931 57.458 56.400 0.211 0.000 0.811 221 E CB -0.055 29.674 29.700 0.049 0.000 0.746 221 E HN 0.254 nan 8.360 nan 0.000 0.466 222 L N 0.977 122.257 121.223 0.094 0.000 2.027 222 L HA -0.150 4.190 4.340 0.001 0.000 0.206 222 L C 1.977 178.771 176.870 -0.126 0.000 1.074 222 L CA 1.567 56.378 54.840 -0.049 0.000 0.745 222 L CB -0.265 41.743 42.059 -0.085 0.000 0.898 222 L HN 0.100 nan 8.230 nan 0.000 0.433 223 I N -0.357 120.192 120.570 -0.035 0.000 2.163 223 I HA -0.312 3.859 4.170 0.001 0.000 0.243 223 I C 2.434 178.615 176.117 0.108 0.000 1.085 223 I CA 1.682 62.990 61.300 0.014 0.000 1.347 223 I CB -0.486 37.553 38.000 0.064 0.000 1.044 223 I HN 0.376 nan 8.210 nan 0.000 0.408 224 E N 1.000 121.258 120.200 0.096 0.000 2.058 224 E HA -0.232 4.118 4.350 0.001 0.000 0.194 224 E C 2.355 178.866 176.600 -0.148 0.000 0.997 224 E CA 1.389 57.778 56.400 -0.019 0.000 0.801 224 E CB -0.253 29.400 29.700 -0.078 0.000 0.746 224 E HN 0.535 nan 8.360 nan 0.000 0.450 225 A N 1.043 123.853 122.820 -0.017 0.000 1.933 225 A HA -0.190 4.130 4.320 0.001 0.000 0.218 225 A C 1.973 179.718 177.584 0.270 0.000 1.175 225 A CA 1.079 53.260 52.037 0.240 0.000 0.628 225 A CB -0.688 18.655 19.000 0.572 0.000 0.814 225 A HN 0.343 nan 8.150 nan 0.000 0.444 226 F N 0.362 120.192 119.950 -0.201 0.000 2.134 226 F HA -0.194 4.333 4.527 0.000 0.000 0.299 226 F C 2.368 178.074 175.800 -0.156 0.000 1.097 226 F CA 2.085 59.948 58.000 -0.229 0.000 1.264 226 F CB -0.383 38.329 39.000 -0.480 0.000 1.001 226 F HN 0.377 nan 8.300 nan 0.000 0.479 227 H N -0.013 118.910 119.070 -0.245 0.000 2.403 227 H HA 0.017 4.574 4.556 0.001 0.000 0.298 227 H C 2.491 177.591 175.328 -0.380 0.000 1.059 227 H CA 1.693 57.523 56.048 -0.365 0.000 1.363 227 H CB -0.490 29.142 29.762 -0.216 0.000 1.410 227 H HN 0.321 nan 8.280 nan 0.000 0.528 228 L N -0.362 120.658 121.223 -0.339 0.000 2.093 228 L HA -0.148 4.193 4.340 0.001 0.000 0.208 228 L C 1.628 177.959 176.870 -0.898 0.000 1.085 228 L CA 1.170 55.586 54.840 -0.707 0.000 0.755 228 L CB -0.213 41.172 42.059 -1.122 0.000 0.904 228 L HN 0.125 nan 8.230 nan 0.000 0.435 229 F N -1.776 118.055 119.950 -0.198 0.000 2.720 229 F HA 0.139 4.667 4.527 0.001 0.000 0.301 229 F C 0.727 176.440 175.800 -0.145 0.000 1.103 229 F CA -0.541 57.249 58.000 -0.350 0.000 1.291 229 F CB 0.053 38.747 39.000 -0.509 0.000 1.086 229 F HN -0.056 nan 8.300 nan 0.000 0.592 230 Q N 1.468 121.241 119.800 -0.045 0.000 2.452 230 Q HA -0.203 4.137 4.340 0.001 0.000 0.318 230 Q C -0.370 175.683 176.000 0.087 0.000 1.386 230 Q CA 0.889 56.639 55.803 -0.088 0.000 0.872 230 Q CB -2.376 26.326 28.738 -0.059 0.000 1.151 230 Q HN 0.713 nan 8.270 nan 0.000 0.417 231 I N -4.441 116.264 120.570 0.225 0.000 2.785 231 I HA 0.707 4.878 4.170 0.001 0.000 0.302 231 I C -2.403 173.954 176.117 0.399 0.000 1.069 231 I CA -3.107 58.340 61.300 0.245 0.000 1.045 231 I CB 2.130 40.227 38.000 0.162 0.000 1.236 231 I HN -0.271 nan 8.210 nan 0.000 0.429 232 P HA 0.067 nan 4.420 nan 0.000 0.264 232 P C 0.726 178.268 177.300 0.404 0.000 1.179 232 P CA 0.123 63.404 63.100 0.303 0.000 0.763 232 P CB 0.571 32.365 31.700 0.156 0.000 0.806 233 L N 2.435 123.835 121.223 0.295 0.000 2.079 233 L HA -0.208 4.132 4.340 0.001 0.000 0.210 233 L C 2.193 179.222 176.870 0.264 0.000 1.081 233 L CA 1.422 56.385 54.840 0.204 0.000 0.752 233 L CB -0.704 41.244 42.059 -0.185 0.000 0.896 233 L HN 0.499 nan 8.230 nan 0.000 0.433 234 E N 0.609 120.898 120.200 0.148 0.000 2.333 234 E HA -0.221 4.129 4.350 0.001 0.000 0.198 234 E C 1.450 178.110 176.600 0.100 0.000 1.007 234 E CA 0.960 57.420 56.400 0.099 0.000 0.845 234 E CB -0.350 29.380 29.700 0.050 0.000 0.766 234 E HN 0.523 nan 8.360 nan 0.000 0.507 235 K N 0.099 120.558 120.400 0.099 0.000 2.487 235 K HA 0.130 4.451 4.320 0.001 0.000 0.192 235 K C -0.054 176.478 176.600 -0.114 0.000 1.027 235 K CA -0.079 56.184 56.287 -0.040 0.000 1.054 235 K CB 0.027 32.451 32.500 -0.128 0.000 0.824 235 K HN 0.014 nan 8.250 nan 0.000 0.510 236 F N 1.680 121.664 119.950 0.057 0.000 2.396 236 F HA 0.183 4.710 4.527 0.001 0.000 0.343 236 F C 0.451 176.290 175.800 0.065 0.000 1.104 236 F CA -0.436 57.606 58.000 0.069 0.000 1.161 236 F CB 0.980 40.033 39.000 0.088 0.000 1.146 236 F HN -0.097 nan 8.300 nan 0.000 0.522 237 E N 3.679 124.021 120.200 0.236 0.000 2.272 237 E HA 0.521 4.871 4.350 0.001 0.000 0.269 237 E C -1.527 175.185 176.600 0.186 0.000 0.877 237 E CA -0.628 55.879 56.400 0.178 0.000 0.755 237 E CB 1.646 31.406 29.700 0.100 0.000 1.192 237 E HN 0.552 nan 8.360 nan 0.000 0.422 238 I N 4.544 125.223 120.570 0.182 0.000 2.354 238 I HA 0.308 4.478 4.170 0.001 0.000 0.292 238 I C -0.833 175.352 176.117 0.114 0.000 0.989 238 I CA -0.937 60.444 61.300 0.135 0.000 1.188 238 I CB 1.410 39.466 38.000 0.094 0.000 1.342 238 I HN 0.404 nan 8.210 nan 0.000 0.457 239 L N 8.110 129.400 121.223 0.111 0.000 2.349 239 L HA 0.511 4.851 4.340 0.001 0.000 0.278 239 L C -0.654 176.303 176.870 0.145 0.000 0.996 239 L CA -0.475 54.446 54.840 0.134 0.000 0.825 239 L CB 1.787 43.937 42.059 0.151 0.000 1.243 239 L HN 0.264 nan 8.230 nan 0.000 0.412 240 V N 4.777 124.764 119.914 0.121 0.000 2.508 240 V HA 0.242 4.362 4.120 0.001 0.000 0.281 240 V C -0.613 175.577 176.094 0.160 0.000 1.041 240 V CA -0.135 62.216 62.300 0.085 0.000 1.016 240 V CB 0.612 32.451 31.823 0.027 0.000 0.984 240 V HN 0.876 nan 8.190 nan 0.000 0.478 241 H N 6.696 125.747 119.070 -0.031 0.000 2.852 241 H HA 0.382 4.938 4.556 0.001 0.000 0.274 241 H C -2.478 172.759 175.328 -0.152 0.000 1.321 241 H CA -1.776 54.180 56.048 -0.153 0.000 1.582 241 H CB 1.946 31.676 29.762 -0.054 0.000 1.699 241 H HN 0.294 nan 8.280 nan 0.000 0.546 242 P HA -0.229 nan 4.420 nan 0.000 0.217 242 P C 1.089 178.150 177.300 -0.399 0.000 1.158 242 P CA 1.547 64.472 63.100 -0.291 0.000 0.887 242 P CB 0.454 32.037 31.700 -0.196 0.000 0.792 243 Q N -1.316 118.119 119.800 -0.608 0.000 2.291 243 Q HA 0.019 4.360 4.340 0.001 0.000 0.205 243 Q C 0.926 176.646 176.000 -0.467 0.000 0.970 243 Q CA 0.880 56.397 55.803 -0.478 0.000 0.876 243 Q CB -0.854 27.663 28.738 -0.368 0.000 0.935 243 Q HN 0.039 nan 8.270 nan 0.000 0.455 244 S N -1.165 114.087 115.700 -0.748 0.000 3.581 244 S HA -0.157 4.313 4.470 0.001 0.000 0.354 244 S C 0.922 175.525 174.600 0.004 0.000 1.059 244 S CA 0.566 58.631 58.200 -0.225 0.000 1.060 244 S CB -1.923 61.232 63.200 -0.075 0.000 0.908 244 S HN 0.443 nan 8.310 nan 0.000 0.475 245 V N -2.300 117.642 119.914 0.046 0.000 2.685 245 V HA 0.324 4.444 4.120 0.001 0.000 0.244 245 V C 0.987 176.929 176.094 -0.253 0.000 1.054 245 V CA 0.595 62.864 62.300 -0.052 0.000 1.076 245 V CB -0.185 31.621 31.823 -0.029 0.000 0.725 245 V HN 0.553 nan 8.190 nan 0.000 0.467 246 I N 1.530 122.156 120.570 0.093 0.000 2.379 246 I HA 0.203 4.373 4.170 0.001 0.000 0.290 246 I C 1.157 177.288 176.117 0.024 0.000 1.063 246 I CA 0.105 61.382 61.300 -0.038 0.000 1.351 246 I CB 0.696 38.689 38.000 -0.013 0.000 1.410 246 I HN 0.290 nan 8.210 nan 0.000 0.505 247 H N 3.307 122.459 119.070 0.136 0.000 2.551 247 H HA 0.229 4.785 4.556 0.001 0.000 0.266 247 H C 0.137 175.520 175.328 0.092 0.000 0.977 247 H CA -0.150 55.962 56.048 0.106 0.000 1.163 247 H CB 0.410 30.219 29.762 0.078 0.000 1.381 247 H HN 0.612 nan 8.280 nan 0.000 0.581 248 S N -0.585 115.219 115.700 0.174 0.000 2.716 248 S HA 0.185 4.655 4.470 0.001 0.000 0.277 248 S C -1.489 173.158 174.600 0.078 0.000 0.874 248 S CA -0.882 57.391 58.200 0.122 0.000 1.049 248 S CB 0.606 63.882 63.200 0.126 0.000 1.319 248 S HN 0.161 nan 8.310 nan 0.000 0.457 249 M N 1.141 120.767 119.600 0.043 0.000 2.622 249 M HA 0.737 5.217 4.480 0.001 0.000 0.276 249 M C -1.596 174.689 176.300 -0.025 0.000 1.265 249 M CA -0.876 54.433 55.300 0.015 0.000 0.850 249 M CB 2.228 34.824 32.600 -0.006 0.000 1.720 249 M HN 0.359 nan 8.290 nan 0.000 0.465 250 V N 0.589 120.488 119.914 -0.026 0.000 2.569 250 V HA 0.372 4.493 4.120 0.001 0.000 0.301 250 V C -0.930 175.120 176.094 -0.073 0.000 1.044 250 V CA -0.620 61.615 62.300 -0.109 0.000 0.874 250 V CB 1.913 33.636 31.823 -0.168 0.000 1.002 250 V HN 0.845 nan 8.190 nan 0.000 0.424 251 E N 3.120 123.239 120.200 -0.134 0.000 2.216 251 E HA 0.522 4.873 4.350 0.001 0.000 0.279 251 E C -1.542 174.974 176.600 -0.141 0.000 0.997 251 E CA -0.461 55.910 56.400 -0.048 0.000 0.817 251 E CB 1.215 30.881 29.700 -0.057 0.000 1.096 251 E HN 0.585 nan 8.360 nan 0.000 0.393 252 Y N 2.477 122.712 120.300 -0.108 0.000 2.458 252 Y HA 0.161 4.711 4.550 0.000 0.000 0.322 252 Y C 1.355 177.195 175.900 -0.099 0.000 1.259 252 Y CA -0.611 57.422 58.100 -0.112 0.000 1.302 252 Y CB 0.771 39.153 38.460 -0.130 0.000 1.314 252 Y HN 0.532 nan 8.280 nan 0.000 0.509 253 L N 0.323 121.577 121.223 0.052 0.000 2.187 253 L HA -0.210 4.130 4.340 0.001 0.000 0.213 253 L C 1.136 177.996 176.870 -0.016 0.000 1.100 253 L CA 1.744 56.582 54.840 -0.003 0.000 0.765 253 L CB -0.493 41.554 42.059 -0.020 0.000 0.904 253 L HN 0.721 nan 8.230 nan 0.000 0.437 254 D N -1.116 119.274 120.400 -0.016 0.000 2.340 254 D HA 0.078 4.719 4.640 0.001 0.000 0.220 254 D C 1.473 177.754 176.300 -0.031 0.000 1.039 254 D CA 0.763 54.737 54.000 -0.042 0.000 0.866 254 D CB 0.337 41.090 40.800 -0.077 0.000 0.913 254 D HN 0.249 nan 8.370 nan 0.000 0.523 255 G N -0.625 108.169 108.800 -0.009 0.000 2.213 255 G HA2 -0.259 3.702 3.960 0.001 0.000 0.226 255 G HA3 -0.259 3.702 3.960 0.001 0.000 0.226 255 G C 0.365 175.259 174.900 -0.010 0.000 0.992 255 G CA 0.062 45.153 45.100 -0.015 0.000 0.632 255 G HN 0.378 nan 8.290 nan 0.000 0.511 256 S N 0.502 116.199 115.700 -0.006 0.000 2.549 256 S HA 0.560 5.030 4.470 0.001 0.000 0.283 256 S C 0.342 174.975 174.600 0.056 0.000 1.320 256 S CA 0.269 58.456 58.200 -0.022 0.000 1.058 256 S CB 0.870 64.000 63.200 -0.117 0.000 0.882 256 S HN 0.402 nan 8.310 nan 0.000 0.498 257 I N 3.788 124.369 120.570 0.019 0.000 2.410 257 I HA 0.328 4.498 4.170 0.001 0.000 0.286 257 I C -0.643 175.495 176.117 0.035 0.000 1.009 257 I CA -0.383 60.942 61.300 0.042 0.000 1.111 257 I CB 1.111 39.100 38.000 -0.018 0.000 1.262 257 I HN 0.321 nan 8.210 nan 0.000 0.443 258 L N 5.989 127.270 121.223 0.097 0.000 2.307 258 L HA 0.789 5.130 4.340 0.001 0.000 0.282 258 L C 0.147 177.054 176.870 0.061 0.000 1.051 258 L CA -0.406 54.476 54.840 0.070 0.000 0.804 258 L CB 1.584 43.713 42.059 0.116 0.000 1.197 258 L HN 0.663 nan 8.230 nan 0.000 0.431 259 A N 3.208 126.056 122.820 0.047 0.000 2.435 259 A HA 0.601 4.921 4.320 0.001 0.000 0.304 259 A C -1.225 176.403 177.584 0.074 0.000 1.064 259 A CA -0.556 51.511 52.037 0.051 0.000 0.727 259 A CB 2.132 21.148 19.000 0.025 0.000 1.284 259 A HN 0.586 nan 8.150 nan 0.000 0.415 260 Q N 1.680 121.534 119.800 0.090 0.000 2.307 260 Q HA 0.654 4.994 4.340 0.001 0.000 0.262 260 Q C -1.513 174.524 176.000 0.063 0.000 0.961 260 Q CA -0.159 55.713 55.803 0.116 0.000 0.882 260 Q CB 0.951 29.785 28.738 0.160 0.000 1.264 260 Q HN 0.685 nan 8.270 nan 0.000 0.446 261 I N 1.513 122.113 120.570 0.050 0.000 2.785 261 I HA 0.862 5.033 4.170 0.001 0.000 0.302 261 I C 0.290 176.390 176.117 -0.027 0.000 1.069 261 I CA -0.919 60.337 61.300 -0.073 0.000 1.045 261 I CB 2.598 40.651 38.000 0.089 0.000 1.236 261 I HN 0.743 nan 8.210 nan 0.000 0.429 262 G N 1.762 110.475 108.800 -0.144 0.000 2.315 262 G HA2 0.312 4.272 3.960 0.001 0.000 0.294 262 G HA3 0.312 4.272 3.960 0.001 0.000 0.294 262 G C -1.126 173.830 174.900 0.093 0.000 1.300 262 G CA -0.365 44.762 45.100 0.045 0.000 0.843 262 G HN 0.745 nan 8.290 nan 0.000 0.527 263 S N 0.054 115.810 115.700 0.094 0.000 2.608 263 S HA 0.558 5.029 4.470 0.001 0.000 0.261 263 S C -1.110 173.574 174.600 0.140 0.000 1.314 263 S CA -0.155 58.088 58.200 0.071 0.000 0.992 263 S CB 1.816 65.035 63.200 0.031 0.000 0.935 263 S HN 0.598 nan 8.310 nan 0.000 0.564 264 P HA 0.049 nan 4.420 nan 0.000 0.241 264 P C -0.082 177.211 177.300 -0.012 0.000 1.191 264 P CA 0.124 63.239 63.100 0.024 0.000 0.771 264 P CB -0.262 31.445 31.700 0.012 0.000 0.929 265 D N 1.063 121.472 120.400 0.015 0.000 2.570 265 D HA -0.065 4.575 4.640 0.001 0.000 0.243 265 D C 1.317 177.622 176.300 0.007 0.000 1.171 265 D CA 0.279 54.288 54.000 0.014 0.000 0.879 265 D CB 0.616 41.433 40.800 0.029 0.000 1.143 265 D HN -0.114 nan 8.370 nan 0.000 0.511 266 M N 3.808 123.409 119.600 0.001 0.000 2.549 266 M HA -0.095 4.385 4.480 0.001 0.000 0.260 266 M C 1.742 178.062 176.300 0.033 0.000 1.076 266 M CA 0.836 56.138 55.300 0.003 0.000 1.090 266 M CB -0.476 32.126 32.600 0.003 0.000 1.418 266 M HN 0.383 nan 8.290 nan 0.000 0.486 267 R N -1.000 119.524 120.500 0.039 0.000 2.237 267 R HA -0.057 4.284 4.340 0.001 0.000 0.219 267 R C 2.027 178.369 176.300 0.070 0.000 1.080 267 R CA 1.219 57.350 56.100 0.051 0.000 0.995 267 R CB -0.304 30.020 30.300 0.041 0.000 0.875 267 R HN 0.327 nan 8.270 nan 0.000 0.462 268 T N 1.410 116.008 114.554 0.073 0.000 2.668 268 T HA -0.056 4.294 4.350 0.001 0.000 0.262 268 T C -1.033 173.749 174.700 0.136 0.000 1.045 268 T CA 1.166 63.328 62.100 0.104 0.000 1.152 268 T CB -0.783 68.149 68.868 0.106 0.000 0.864 268 T HN 0.236 nan 8.240 nan 0.000 0.419 269 P HA 0.032 nan 4.420 nan 0.000 0.217 269 P C 1.547 178.953 177.300 0.176 0.000 1.150 269 P CA 1.075 64.248 63.100 0.121 0.000 0.832 269 P CB -0.210 31.518 31.700 0.046 0.000 0.787 270 I N 0.110 120.762 120.570 0.136 0.000 2.226 270 I HA -0.143 4.027 4.170 0.001 0.000 0.245 270 I C 2.729 178.941 176.117 0.157 0.000 1.100 270 I CA 1.738 63.135 61.300 0.161 0.000 1.374 270 I CB -1.229 36.846 38.000 0.124 0.000 1.057 270 I HN -0.002 nan 8.210 nan 0.000 0.413 271 G N -0.126 108.746 108.800 0.120 0.000 2.432 271 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 271 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 271 G C 1.630 176.606 174.900 0.128 0.000 1.135 271 G CA 0.811 45.961 45.100 0.084 0.000 0.767 271 G HN 0.447 nan 8.290 nan 0.000 0.550 272 H N 1.578 120.721 119.070 0.121 0.000 2.321 272 H HA -0.146 4.410 4.556 0.001 0.000 0.300 272 H C 2.682 178.137 175.328 0.211 0.000 1.087 272 H CA 2.330 58.483 56.048 0.175 0.000 1.319 272 H CB -0.547 29.324 29.762 0.181 0.000 1.379 272 H HN 0.420 nan 8.280 nan 0.000 0.501 273 T N -0.546 114.139 114.554 0.219 0.000 2.867 273 T HA -0.125 4.225 4.350 0.001 0.000 0.268 273 T C 2.201 177.108 174.700 0.345 0.000 1.057 273 T CA 1.143 63.383 62.100 0.234 0.000 1.136 273 T CB -0.659 68.391 68.868 0.304 0.000 0.874 273 T HN 0.207 nan 8.240 nan 0.000 0.466 274 L N 1.567 122.855 121.223 0.108 0.000 2.056 274 L HA 0.368 4.709 4.340 0.001 0.000 0.207 274 L C 2.712 179.419 176.870 -0.272 0.000 1.078 274 L CA 1.764 56.323 54.840 -0.468 0.000 0.749 274 L CB -1.100 40.598 42.059 -0.601 0.000 0.901 274 L HN 0.362 nan 8.230 nan 0.000 0.433 275 A N -1.872 120.906 122.820 -0.070 0.000 2.030 275 A HA -0.066 4.255 4.320 0.001 0.000 0.215 275 A C 0.800 178.396 177.584 0.020 0.000 1.164 275 A CA -0.232 51.791 52.037 -0.023 0.000 0.697 275 A CB -1.023 17.974 19.000 -0.006 0.000 0.827 275 A HN 0.518 nan 8.150 nan 0.000 0.457 276 W N 2.404 123.622 121.300 -0.136 0.000 2.480 276 W HA 0.030 4.690 4.660 0.000 0.000 0.337 276 W C -1.332 175.184 176.519 -0.005 0.000 1.201 276 W CA 0.019 57.299 57.345 -0.109 0.000 1.309 276 W CB 0.676 30.031 29.460 -0.174 0.000 1.168 276 W HN 0.174 nan 8.180 nan 0.000 0.566 277 P HA -0.033 nan 4.420 nan 0.000 0.245 277 P C -0.423 176.566 177.300 -0.520 0.000 1.212 277 P CA 0.984 63.302 63.100 -1.304 0.000 0.774 277 P CB 0.281 31.222 31.700 -1.264 0.000 0.999 278 K N 0.034 120.276 120.400 -0.262 0.000 2.526 278 K HA 0.460 4.780 4.320 0.001 0.000 0.256 278 K C 0.619 177.186 176.600 -0.054 0.000 1.035 278 K CA -0.783 55.428 56.287 -0.127 0.000 1.011 278 K CB 0.909 33.355 32.500 -0.090 0.000 1.343 278 K HN -0.169 nan 8.250 nan 0.000 0.510 279 R N 0.692 121.186 120.500 -0.010 0.000 2.807 279 R HA 0.482 4.822 4.340 0.001 0.000 0.276 279 R C -0.520 175.796 176.300 0.027 0.000 0.979 279 R CA -0.698 55.424 56.100 0.036 0.000 0.928 279 R CB 1.936 32.276 30.300 0.067 0.000 1.191 279 R HN 0.753 nan 8.270 nan 0.000 0.471 280 M N -1.056 118.570 119.600 0.044 0.000 2.593 280 M HA 0.547 5.027 4.480 0.001 0.000 0.290 280 M C -0.588 175.740 176.300 0.047 0.000 1.244 280 M CA -0.918 54.404 55.300 0.036 0.000 0.857 280 M CB 2.467 35.087 32.600 0.033 0.000 1.738 280 M HN 0.125 nan 8.290 nan 0.000 0.461 281 E N 2.299 122.522 120.200 0.039 0.000 2.354 281 E HA 0.395 4.745 4.350 0.001 0.000 0.269 281 E C -0.539 176.086 176.600 0.041 0.000 1.036 281 E CA 0.348 56.772 56.400 0.040 0.000 0.876 281 E CB 1.641 31.360 29.700 0.031 0.000 1.009 281 E HN 0.783 nan 8.360 nan 0.000 0.416 282 T N -1.078 113.503 114.554 0.045 0.000 2.900 282 T HA 0.401 4.752 4.350 0.001 0.000 0.303 282 T C -2.204 172.519 174.700 0.038 0.000 1.142 282 T CA -1.454 60.670 62.100 0.041 0.000 1.007 282 T CB 1.917 70.815 68.868 0.050 0.000 1.156 282 T HN 0.167 nan 8.240 nan 0.000 0.490 283 P HA 0.275 nan 4.420 nan 0.000 0.249 283 P C 0.561 177.879 177.300 0.030 0.000 1.241 283 P CA -0.186 62.931 63.100 0.028 0.000 0.781 283 P CB -0.536 31.177 31.700 0.021 0.000 1.088 284 A N 1.073 123.915 122.820 0.038 0.000 2.565 284 A HA -0.031 4.289 4.320 0.001 0.000 0.237 284 A C 0.500 178.106 177.584 0.037 0.000 1.053 284 A CA -0.113 51.948 52.037 0.040 0.000 0.755 284 A CB -0.305 18.727 19.000 0.054 0.000 0.980 284 A HN 0.293 nan 8.150 nan 0.000 0.506 285 E N 2.098 122.315 120.200 0.029 0.000 2.384 285 E HA 0.216 4.567 4.350 0.001 0.000 0.266 285 E C -0.491 176.124 176.600 0.025 0.000 1.012 285 E CA -0.147 56.266 56.400 0.022 0.000 0.901 285 E CB 0.418 30.124 29.700 0.010 0.000 0.967 285 E HN 0.556 nan 8.360 nan 0.000 0.435 286 S N 4.083 119.799 115.700 0.026 0.000 2.474 286 S HA 0.113 4.583 4.470 0.001 0.000 0.276 286 S C -0.235 174.363 174.600 -0.003 0.000 1.227 286 S CA -0.671 57.549 58.200 0.034 0.000 1.050 286 S CB 0.504 63.736 63.200 0.055 0.000 0.939 286 S HN 0.493 nan 8.310 nan 0.000 0.490 287 L N 3.990 125.181 121.223 -0.052 0.000 2.559 287 L HA 0.052 4.392 4.340 0.001 0.000 0.274 287 L C 0.224 176.963 176.870 -0.218 0.000 1.205 287 L CA 0.620 55.336 54.840 -0.207 0.000 0.907 287 L CB 0.171 41.983 42.059 -0.413 0.000 1.153 287 L HN 0.516 nan 8.230 nan 0.000 0.490 288 D N 4.646 124.940 120.400 -0.177 0.000 2.428 288 D HA 0.046 4.686 4.640 0.001 0.000 0.221 288 D C 0.842 177.087 176.300 -0.092 0.000 1.123 288 D CA -0.158 53.809 54.000 -0.055 0.000 0.869 288 D CB 0.345 41.136 40.800 -0.015 0.000 1.032 288 D HN 0.500 nan 8.370 nan 0.000 0.506 289 F N 1.079 121.041 119.950 0.020 0.000 2.234 289 F HA -0.169 4.359 4.527 0.000 0.000 0.299 289 F C 2.771 178.582 175.800 0.018 0.000 1.087 289 F CA 1.373 59.386 58.000 0.021 0.000 1.340 289 F CB -0.573 38.441 39.000 0.023 0.000 1.031 289 F HN 0.389 nan 8.300 nan 0.000 0.500 290 T N -1.640 113.029 114.554 0.192 0.000 2.788 290 T HA -0.233 4.118 4.350 0.001 0.000 0.268 290 T C 1.972 176.712 174.700 0.066 0.000 1.044 290 T CA 1.446 63.613 62.100 0.111 0.000 1.139 290 T CB -0.420 68.499 68.868 0.084 0.000 0.867 290 T HN 0.289 nan 8.240 nan 0.000 0.454 291 K N 0.293 120.718 120.400 0.042 0.000 2.062 291 K HA 0.036 4.356 4.320 0.001 0.000 0.205 291 K C 2.308 178.908 176.600 0.001 0.000 1.051 291 K CA 0.948 57.242 56.287 0.012 0.000 0.941 291 K CB -0.320 32.177 32.500 -0.006 0.000 0.719 291 K HN 0.308 nan 8.250 nan 0.000 0.440 292 L N 1.257 122.473 121.223 -0.012 0.000 2.017 292 L HA -0.194 4.147 4.340 0.001 0.000 0.208 292 L C 1.918 178.798 176.870 0.017 0.000 1.073 292 L CA 2.558 57.384 54.840 -0.023 0.000 0.745 292 L CB -0.442 41.581 42.059 -0.060 0.000 0.894 292 L HN 0.526 nan 8.230 nan 0.000 0.432 293 R N -2.029 118.505 120.500 0.056 0.000 2.248 293 R HA -0.267 4.073 4.340 0.001 0.000 0.154 293 R C -0.063 176.279 176.300 0.070 0.000 0.881 293 R CA 1.888 58.025 56.100 0.061 0.000 1.877 293 R CB -1.084 29.237 30.300 0.035 0.000 0.832 293 R HN 0.606 nan 8.270 nan 0.000 0.665 294 Q N -0.120 119.712 119.800 0.053 0.000 2.456 294 Q HA 0.636 4.976 4.340 0.001 0.000 0.283 294 Q C -1.192 174.835 176.000 0.044 0.000 1.084 294 Q CA -0.804 55.032 55.803 0.055 0.000 0.801 294 Q CB 2.607 31.362 28.738 0.029 0.000 1.434 294 Q HN 0.197 nan 8.270 nan 0.000 0.419 295 M N 1.498 121.131 119.600 0.056 0.000 2.327 295 M HA 0.412 4.892 4.480 0.001 0.000 0.298 295 M C -1.598 174.584 176.300 -0.197 0.000 1.065 295 M CA -0.611 54.680 55.300 -0.014 0.000 0.916 295 M CB 2.039 34.720 32.600 0.134 0.000 1.630 295 M HN 0.490 nan 8.290 nan 0.000 0.442 296 D N 2.520 122.683 120.400 -0.394 0.000 2.340 296 D HA 0.699 5.339 4.640 0.001 0.000 0.240 296 D C -1.357 174.516 176.300 -0.711 0.000 1.001 296 D CA 0.035 53.827 54.000 -0.348 0.000 0.888 296 D CB 2.254 42.970 40.800 -0.140 0.000 1.310 296 D HN 0.272 nan 8.370 nan 0.000 0.474 297 F N 0.237 120.250 119.950 0.105 0.000 2.591 297 F HA 0.328 4.855 4.527 0.001 0.000 0.309 297 F C 0.162 175.999 175.800 0.062 0.000 1.098 297 F CA -0.882 57.170 58.000 0.086 0.000 0.937 297 F CB 2.231 41.252 39.000 0.035 0.000 1.250 297 F HN 0.247 nan 8.300 nan 0.000 0.447 298 E N 0.931 121.265 120.200 0.223 0.000 2.423 298 E HA 0.786 5.136 4.350 0.001 0.000 0.280 298 E C -1.797 174.881 176.600 0.130 0.000 1.030 298 E CA -1.473 55.016 56.400 0.148 0.000 0.812 298 E CB 1.848 31.609 29.700 0.101 0.000 1.313 298 E HN 0.717 nan 8.360 nan 0.000 0.456 299 A N 1.946 124.835 122.820 0.115 0.000 2.371 299 A HA 0.494 4.815 4.320 0.001 0.000 0.257 299 A C -2.002 175.638 177.584 0.092 0.000 1.089 299 A CA -1.097 51.009 52.037 0.116 0.000 0.794 299 A CB -0.272 18.805 19.000 0.127 0.000 1.029 299 A HN 0.526 nan 8.150 nan 0.000 0.488 300 P HA 0.109 nan 4.420 nan 0.000 0.275 300 P C -1.022 176.284 177.300 0.010 0.000 1.228 300 P CA -0.201 62.872 63.100 -0.045 0.000 0.786 300 P CB 0.810 32.387 31.700 -0.205 0.000 0.927 301 D N 1.955 122.412 120.400 0.095 0.000 2.441 301 D HA 0.065 4.705 4.640 0.001 0.000 0.221 301 D C 0.651 177.058 176.300 0.177 0.000 1.156 301 D CA -0.461 53.650 54.000 0.185 0.000 0.896 301 D CB -0.106 40.838 40.800 0.241 0.000 1.028 301 D HN 0.215 nan 8.370 nan 0.000 0.509 302 Y N 1.815 122.209 120.300 0.155 0.000 2.333 302 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 302 Y C 2.077 178.028 175.900 0.086 0.000 1.144 302 Y CA 1.064 59.240 58.100 0.127 0.000 1.228 302 Y CB 0.234 38.742 38.460 0.081 0.000 0.985 302 Y HN 0.473 nan 8.280 nan 0.000 0.542 303 E N -0.421 119.890 120.200 0.186 0.000 2.152 303 E HA -0.128 4.222 4.350 0.001 0.000 0.192 303 E C 2.049 178.638 176.600 -0.019 0.000 0.983 303 E CA 0.719 57.166 56.400 0.079 0.000 0.818 303 E CB -0.098 29.637 29.700 0.058 0.000 0.758 303 E HN 0.463 nan 8.360 nan 0.000 0.467 304 R N -0.243 120.209 120.500 -0.079 0.000 2.210 304 R HA 0.081 4.421 4.340 0.001 0.000 0.203 304 R C 0.089 175.963 176.300 -0.710 0.000 1.010 304 R CA 0.483 56.350 56.100 -0.388 0.000 1.008 304 R CB 0.338 30.352 30.300 -0.476 0.000 0.923 304 R HN 0.031 nan 8.270 nan 0.000 0.469 305 F N 1.057 121.015 119.950 0.012 0.000 2.531 305 F HA 0.300 4.827 4.527 0.000 0.000 0.333 305 F C -1.621 174.173 175.800 -0.011 0.000 1.292 305 F CA -2.328 55.668 58.000 -0.007 0.000 1.184 305 F CB 1.623 40.605 39.000 -0.031 0.000 1.426 305 F HN -0.163 nan 8.300 nan 0.000 0.559 306 P HA -0.254 nan 4.420 nan 0.000 0.220 306 P C 1.511 178.862 177.300 0.085 0.000 1.144 306 P CA 1.423 64.571 63.100 0.080 0.000 0.800 306 P CB 0.310 32.020 31.700 0.018 0.000 0.772 307 A N 0.376 123.240 122.820 0.075 0.000 1.978 307 A HA -0.165 4.155 4.320 0.001 0.000 0.220 307 A C 2.413 180.040 177.584 0.072 0.000 1.170 307 A CA 1.348 53.417 52.037 0.054 0.000 0.636 307 A CB -1.549 17.476 19.000 0.041 0.000 0.810 307 A HN 0.167 nan 8.150 nan 0.000 0.448 308 L N -1.003 120.276 121.223 0.093 0.000 2.046 308 L HA -0.177 4.163 4.340 0.001 0.000 0.208 308 L C 2.793 179.786 176.870 0.205 0.000 1.077 308 L CA 1.844 56.748 54.840 0.107 0.000 0.747 308 L CB -0.952 41.088 42.059 -0.032 0.000 0.896 308 L HN 0.348 nan 8.230 nan 0.000 0.432 309 T N 0.165 114.862 114.554 0.239 0.000 2.777 309 T HA -0.105 4.245 4.350 0.001 0.000 0.266 309 T C 2.004 176.752 174.700 0.080 0.000 1.040 309 T CA 1.012 63.215 62.100 0.173 0.000 1.141 309 T CB -0.197 68.760 68.868 0.149 0.000 0.868 309 T HN 0.173 nan 8.240 nan 0.000 0.444 310 L N 0.817 122.080 121.223 0.066 0.000 2.042 310 L HA -0.159 4.181 4.340 0.001 0.000 0.210 310 L C 3.047 179.931 176.870 0.023 0.000 1.076 310 L CA 1.406 56.267 54.840 0.034 0.000 0.749 310 L CB -0.718 41.358 42.059 0.028 0.000 0.893 310 L HN 0.257 nan 8.230 nan 0.000 0.432 311 A N -0.551 122.287 122.820 0.031 0.000 1.902 311 A HA -0.266 4.054 4.320 0.001 0.000 0.217 311 A C 2.228 179.801 177.584 -0.018 0.000 1.181 311 A CA 1.960 54.003 52.037 0.011 0.000 0.623 311 A CB -0.470 18.542 19.000 0.020 0.000 0.818 311 A HN 0.351 nan 8.150 nan 0.000 0.443 312 M N 0.436 120.036 119.600 0.000 0.000 2.086 312 M HA -0.130 4.350 4.480 0.001 0.000 0.261 312 M C 1.741 178.000 176.300 -0.068 0.000 1.067 312 M CA 2.077 57.352 55.300 -0.042 0.000 1.116 312 M CB -0.724 31.876 32.600 0.001 0.000 1.348 312 M HN 0.540 nan 8.290 nan 0.000 0.407 313 E N -1.014 119.164 120.200 -0.037 0.000 2.110 313 E HA -0.159 4.192 4.350 0.001 0.000 0.193 313 E C 1.987 178.557 176.600 -0.050 0.000 0.988 313 E CA 1.525 57.900 56.400 -0.042 0.000 0.804 313 E CB -0.261 29.427 29.700 -0.020 0.000 0.745 313 E HN 0.494 nan 8.360 nan 0.000 0.458 314 S N 0.850 116.526 115.700 -0.041 0.000 2.368 314 S HA -0.139 4.331 4.470 0.001 0.000 0.225 314 S C 2.004 176.567 174.600 -0.062 0.000 1.030 314 S CA 0.800 58.978 58.200 -0.037 0.000 0.999 314 S CB -0.109 63.081 63.200 -0.015 0.000 0.844 314 S HN 0.172 nan 8.310 nan 0.000 0.459 315 I N 1.497 122.001 120.570 -0.110 0.000 2.617 315 I HA 0.026 4.196 4.170 0.001 0.000 0.256 315 I C 1.950 177.918 176.117 -0.248 0.000 1.167 315 I CA 1.172 62.357 61.300 -0.191 0.000 1.469 315 I CB -0.236 37.570 38.000 -0.324 0.000 1.098 315 I HN 0.018 nan 8.210 nan 0.000 0.436 316 K N 0.087 120.365 120.400 -0.203 0.000 2.057 316 K HA -0.091 4.230 4.320 0.001 0.000 0.207 316 K C 2.126 178.664 176.600 -0.103 0.000 1.049 316 K CA 1.953 58.138 56.287 -0.170 0.000 0.931 316 K CB -0.263 32.166 32.500 -0.119 0.000 0.714 316 K HN 0.298 nan 8.250 nan 0.000 0.440 317 S N -0.340 115.315 115.700 -0.075 0.000 2.387 317 S HA 0.134 4.604 4.470 0.001 0.000 0.226 317 S C 0.999 175.579 174.600 -0.033 0.000 1.026 317 S CA 0.663 58.836 58.200 -0.047 0.000 0.972 317 S CB -0.519 62.657 63.200 -0.040 0.000 0.814 317 S HN 0.728 nan 8.310 nan 0.000 0.477 318 G N 0.660 109.440 108.800 -0.033 0.000 2.553 318 G HA2 0.157 4.117 3.960 0.001 0.000 0.242 318 G HA3 0.157 4.117 3.960 0.001 0.000 0.242 318 G C 0.571 175.477 174.900 0.010 0.000 1.277 318 G CA -0.464 44.641 45.100 0.007 0.000 0.910 318 G HN 1.466 nan 8.290 nan 0.000 0.576 319 G N -1.129 107.686 108.800 0.024 0.000 2.583 319 G HA2 0.156 4.116 3.960 0.001 0.000 0.292 319 G HA3 0.156 4.116 3.960 0.001 0.000 0.292 319 G C 1.554 176.450 174.900 -0.006 0.000 1.203 319 G CA 2.550 47.650 45.100 0.001 0.000 0.987 319 G HN 2.571 nan 8.290 nan 0.000 0.554 320 A N -0.351 122.446 122.820 -0.038 0.000 2.251 320 A HA 0.290 4.611 4.320 0.001 0.000 0.209 320 A C 2.325 179.890 177.584 -0.032 0.000 1.187 320 A CA 1.487 53.496 52.037 -0.045 0.000 0.823 320 A CB -0.234 18.712 19.000 -0.091 0.000 0.846 320 A HN 0.531 nan 8.150 nan 0.000 0.486 321 R N 0.388 120.871 120.500 -0.028 0.000 2.115 321 R HA -0.169 4.171 4.340 0.001 0.000 0.239 321 R C -0.652 175.653 176.300 0.009 0.000 1.133 321 R CA 2.242 58.333 56.100 -0.015 0.000 0.935 321 R CB -2.052 28.237 30.300 -0.018 0.000 0.853 321 R HN 0.351 nan 8.270 nan 0.000 0.433 322 P HA -0.103 nan 4.420 nan 0.000 0.215 322 P C 1.118 178.438 177.300 0.034 0.000 1.153 322 P CA 1.954 65.074 63.100 0.034 0.000 0.853 322 P CB -0.155 31.584 31.700 0.064 0.000 0.788 323 A N -0.743 122.094 122.820 0.028 0.000 1.902 323 A HA -0.161 4.159 4.320 0.001 0.000 0.217 323 A C 2.338 179.957 177.584 0.058 0.000 1.181 323 A CA 1.837 53.892 52.037 0.031 0.000 0.623 323 A CB -1.712 17.297 19.000 0.015 0.000 0.818 323 A HN 0.023 nan 8.150 nan 0.000 0.443 324 V N -0.166 119.789 119.914 0.068 0.000 2.295 324 V HA -0.311 3.810 4.120 0.001 0.000 0.246 324 V C 2.586 178.733 176.094 0.088 0.000 1.049 324 V CA 2.245 64.615 62.300 0.117 0.000 1.024 324 V CB -0.669 31.227 31.823 0.121 0.000 0.648 324 V HN 0.714 nan 8.190 nan 0.000 0.447 325 M N 0.545 120.180 119.600 0.058 0.000 2.108 325 M HA -0.242 4.239 4.480 0.001 0.000 0.261 325 M C 2.114 178.439 176.300 0.041 0.000 1.066 325 M CA 2.593 57.919 55.300 0.045 0.000 1.107 325 M CB -0.420 32.199 32.600 0.031 0.000 1.356 325 M HN 0.487 nan 8.290 nan 0.000 0.406 326 N N 0.322 119.047 118.700 0.042 0.000 2.084 326 N HA -0.109 4.631 4.740 0.001 0.000 0.190 326 N C 1.597 177.132 175.510 0.042 0.000 1.030 326 N CA 2.121 55.194 53.050 0.039 0.000 0.849 326 N CB -0.213 38.297 38.487 0.038 0.000 1.012 326 N HN 0.442 nan 8.380 nan 0.000 0.423 327 A N 0.359 123.210 122.820 0.051 0.000 1.877 327 A HA 0.069 4.389 4.320 0.001 0.000 0.216 327 A C 2.381 179.990 177.584 0.041 0.000 1.186 327 A CA 1.894 53.962 52.037 0.051 0.000 0.620 327 A CB -1.399 17.640 19.000 0.065 0.000 0.822 327 A HN 0.453 nan 8.150 nan 0.000 0.443 328 A N 0.334 123.181 122.820 0.045 0.000 1.883 328 A HA -0.274 4.046 4.320 0.001 0.000 0.217 328 A C 1.971 179.569 177.584 0.024 0.000 1.186 328 A CA 2.342 54.399 52.037 0.033 0.000 0.624 328 A CB -0.889 18.135 19.000 0.041 0.000 0.822 328 A HN 0.645 nan 8.150 nan 0.000 0.444 329 N N -0.291 118.424 118.700 0.024 0.000 2.104 329 N HA -0.177 4.563 4.740 0.001 0.000 0.190 329 N C 1.681 177.207 175.510 0.027 0.000 1.024 329 N CA 1.759 54.820 53.050 0.017 0.000 0.853 329 N CB -0.186 38.312 38.487 0.017 0.000 1.008 329 N HN 0.467 nan 8.380 nan 0.000 0.424 330 E N 0.192 120.411 120.200 0.032 0.000 2.058 330 E HA -0.165 4.185 4.350 0.001 0.000 0.194 330 E C 1.973 178.595 176.600 0.037 0.000 0.997 330 E CA 0.822 57.243 56.400 0.036 0.000 0.801 330 E CB -0.258 29.462 29.700 0.033 0.000 0.746 330 E HN 0.450 nan 8.360 nan 0.000 0.450 331 I N 1.016 121.603 120.570 0.029 0.000 2.179 331 I HA -0.212 3.958 4.170 0.001 0.000 0.242 331 I C 2.477 178.616 176.117 0.036 0.000 1.088 331 I CA 1.097 62.413 61.300 0.026 0.000 1.357 331 I CB -1.461 36.547 38.000 0.013 0.000 1.051 331 I HN -0.044 nan 8.210 nan 0.000 0.409 332 A N 0.485 123.324 122.820 0.032 0.000 1.902 332 A HA -0.139 4.181 4.320 0.001 0.000 0.217 332 A C 2.550 180.183 177.584 0.082 0.000 1.181 332 A CA 1.759 53.819 52.037 0.037 0.000 0.623 332 A CB -0.950 18.051 19.000 0.001 0.000 0.818 332 A HN 0.244 nan 8.150 nan 0.000 0.443 333 V N -0.169 119.794 119.914 0.082 0.000 2.295 333 V HA -0.240 3.881 4.120 0.001 0.000 0.246 333 V C 3.069 179.267 176.094 0.175 0.000 1.049 333 V CA 1.918 64.305 62.300 0.146 0.000 1.024 333 V CB -1.211 30.679 31.823 0.112 0.000 0.648 333 V HN 0.619 nan 8.190 nan 0.000 0.447 334 A N 0.004 122.887 122.820 0.105 0.000 1.908 334 A HA -0.158 4.162 4.320 0.001 0.000 0.218 334 A C 2.425 180.055 177.584 0.077 0.000 1.181 334 A CA 2.193 54.277 52.037 0.077 0.000 0.627 334 A CB -0.799 18.229 19.000 0.047 0.000 0.818 334 A HN 0.582 nan 8.150 nan 0.000 0.445 335 A N -1.154 121.720 122.820 0.089 0.000 1.902 335 A HA -0.042 4.278 4.320 0.001 0.000 0.217 335 A C 2.044 179.701 177.584 0.123 0.000 1.181 335 A CA 1.679 53.766 52.037 0.083 0.000 0.623 335 A CB -0.703 18.343 19.000 0.077 0.000 0.818 335 A HN 0.738 nan 8.150 nan 0.000 0.443 336 F N 0.690 120.663 119.950 0.039 0.000 2.102 336 F HA -0.095 4.432 4.527 0.001 0.000 0.298 336 F C 1.820 177.664 175.800 0.074 0.000 1.105 336 F CA 1.584 59.624 58.000 0.067 0.000 1.239 336 F CB -0.436 38.623 39.000 0.098 0.000 0.991 336 F HN 0.124 nan 8.300 nan 0.000 0.474 337 L N -0.049 121.118 121.223 -0.093 0.000 2.191 337 L HA -0.188 4.153 4.340 0.001 0.000 0.212 337 L C 1.444 178.215 176.870 -0.165 0.000 1.103 337 L CA 1.582 56.307 54.840 -0.192 0.000 0.769 337 L CB -0.680 41.372 42.059 -0.011 0.000 0.908 337 L HN 0.133 nan 8.230 nan 0.000 0.438 338 D N 0.210 120.556 120.400 -0.091 0.000 2.328 338 D HA -0.009 4.631 4.640 0.001 0.000 0.221 338 D C 0.460 176.717 176.300 -0.072 0.000 1.072 338 D CA 0.009 53.971 54.000 -0.063 0.000 0.850 338 D CB 0.136 40.923 40.800 -0.021 0.000 0.922 338 D HN 0.033 nan 8.370 nan 0.000 0.516 339 K N -0.474 119.849 120.400 -0.128 0.000 3.069 339 K HA -0.237 4.084 4.320 0.001 0.000 0.267 339 K C 0.834 177.424 176.600 -0.017 0.000 1.082 339 K CA 0.579 56.809 56.287 -0.095 0.000 0.782 339 K CB -0.873 31.576 32.500 -0.086 0.000 1.230 339 K HN 0.258 nan 8.250 nan 0.000 0.488 340 K N 0.108 120.516 120.400 0.014 0.000 2.323 340 K HA 0.142 4.463 4.320 0.001 0.000 0.197 340 K C 1.192 177.828 176.600 0.060 0.000 1.043 340 K CA 0.980 57.286 56.287 0.031 0.000 0.997 340 K CB 0.183 32.700 32.500 0.028 0.000 0.807 340 K HN 0.445 nan 8.250 nan 0.000 0.497 341 I N -4.234 116.403 120.570 0.113 0.000 3.279 341 I HA 0.527 4.697 4.170 0.001 0.000 0.315 341 I C -0.213 176.060 176.117 0.261 0.000 1.187 341 I CA -1.483 59.902 61.300 0.142 0.000 0.953 341 I CB 1.631 39.703 38.000 0.119 0.000 1.279 341 I HN -0.200 nan 8.210 nan 0.000 0.465 342 G N 0.183 109.108 108.800 0.208 0.000 2.477 342 G HA2 0.330 4.291 3.960 0.001 0.000 0.304 342 G HA3 0.330 4.291 3.960 0.001 0.000 0.304 342 G C -0.140 174.868 174.900 0.179 0.000 1.175 342 G CA -0.488 44.772 45.100 0.267 0.000 0.907 342 G HN 0.746 nan 8.290 nan 0.000 0.509 343 F N 0.678 120.563 119.950 -0.108 0.000 2.120 343 F HA -0.132 4.395 4.527 0.000 0.000 0.300 343 F C 2.302 177.882 175.800 -0.367 0.000 1.095 343 F CA 1.566 59.141 58.000 -0.708 0.000 1.249 343 F CB -0.016 38.647 39.000 -0.561 0.000 0.995 343 F HN 0.229 nan 8.300 nan 0.000 0.480 344 L N -0.235 120.862 121.223 -0.209 0.000 2.465 344 L HA -0.138 4.202 4.340 0.001 0.000 0.224 344 L C 1.569 178.312 176.870 -0.213 0.000 1.145 344 L CA 0.668 55.359 54.840 -0.248 0.000 0.834 344 L CB -0.710 41.290 42.059 -0.097 0.000 0.944 344 L HN 0.087 nan 8.230 nan 0.000 0.451 345 D N 0.216 120.521 120.400 -0.159 0.000 2.317 345 D HA -0.052 4.589 4.640 0.001 0.000 0.211 345 D C 2.227 178.453 176.300 -0.124 0.000 0.966 345 D CA 0.765 54.707 54.000 -0.098 0.000 0.876 345 D CB 0.241 41.026 40.800 -0.025 0.000 0.927 345 D HN 0.331 nan 8.370 nan 0.000 0.519 346 I N 1.435 121.873 120.570 -0.220 0.000 2.099 346 I HA -0.300 3.870 4.170 0.001 0.000 0.239 346 I C 2.524 178.552 176.117 -0.148 0.000 1.066 346 I CA 1.351 62.534 61.300 -0.195 0.000 1.324 346 I CB -0.281 37.520 38.000 -0.332 0.000 1.037 346 I HN -0.061 nan 8.210 nan 0.000 0.401 347 A N 0.584 123.292 122.820 -0.186 0.000 1.972 347 A HA -0.205 4.115 4.320 0.001 0.000 0.219 347 A C 2.286 179.828 177.584 -0.070 0.000 1.169 347 A CA 1.555 53.525 52.037 -0.112 0.000 0.635 347 A CB -0.451 18.480 19.000 -0.115 0.000 0.810 347 A HN 0.368 nan 8.150 nan 0.000 0.446 348 K N -0.437 119.916 120.400 -0.078 0.000 2.057 348 K HA -0.021 4.299 4.320 0.001 0.000 0.206 348 K C 1.735 178.315 176.600 -0.033 0.000 1.050 348 K CA 1.457 57.715 56.287 -0.048 0.000 0.935 348 K CB -0.329 32.141 32.500 -0.050 0.000 0.715 348 K HN 0.527 nan 8.250 nan 0.000 0.439 349 I N 0.733 121.280 120.570 -0.038 0.000 2.315 349 I HA -0.237 3.934 4.170 0.001 0.000 0.248 349 I C 2.180 178.290 176.117 -0.011 0.000 1.117 349 I CA 0.864 62.148 61.300 -0.025 0.000 1.404 349 I CB -0.170 37.816 38.000 -0.022 0.000 1.071 349 I HN -0.078 nan 8.210 nan 0.000 0.419 350 V N 0.802 120.708 119.914 -0.012 0.000 2.358 350 V HA -0.293 3.827 4.120 0.001 0.000 0.246 350 V C 2.478 178.585 176.094 0.020 0.000 1.047 350 V CA 2.145 64.449 62.300 0.006 0.000 1.035 350 V CB -0.639 31.183 31.823 -0.002 0.000 0.658 350 V HN 0.495 nan 8.190 nan 0.000 0.452 351 E N 0.408 120.615 120.200 0.012 0.000 2.051 351 E HA -0.271 4.079 4.350 0.001 0.000 0.192 351 E C 2.265 178.894 176.600 0.048 0.000 0.991 351 E CA 1.587 58.002 56.400 0.025 0.000 0.799 351 E CB -0.084 29.624 29.700 0.014 0.000 0.748 351 E HN 0.567 nan 8.360 nan 0.000 0.449 352 K N -0.292 120.128 120.400 0.034 0.000 2.032 352 K HA -0.124 4.196 4.320 0.001 0.000 0.209 352 K C 2.302 178.952 176.600 0.083 0.000 1.048 352 K CA 1.948 58.261 56.287 0.043 0.000 0.927 352 K CB -0.252 32.228 32.500 -0.034 0.000 0.712 352 K HN 0.152 nan 8.250 nan 0.000 0.441 353 T N 2.074 116.662 114.554 0.056 0.000 2.684 353 T HA -0.142 4.208 4.350 0.001 0.000 0.267 353 T C 1.859 176.653 174.700 0.156 0.000 1.036 353 T CA 1.194 63.351 62.100 0.095 0.000 1.148 353 T CB -0.280 68.630 68.868 0.071 0.000 0.863 353 T HN 0.115 nan 8.240 nan 0.000 0.436 354 L N 0.920 122.211 121.223 0.113 0.000 2.127 354 L HA -0.158 4.182 4.340 0.001 0.000 0.211 354 L C 2.432 179.360 176.870 0.096 0.000 1.089 354 L CA 1.177 56.073 54.840 0.093 0.000 0.757 354 L CB -0.567 41.525 42.059 0.055 0.000 0.899 354 L HN 0.220 nan 8.230 nan 0.000 0.434 355 D N -1.174 119.308 120.400 0.137 0.000 2.149 355 D HA -0.144 4.496 4.640 0.001 0.000 0.201 355 D C 1.845 178.202 176.300 0.096 0.000 0.972 355 D CA 1.334 55.410 54.000 0.126 0.000 0.835 355 D CB -0.057 40.859 40.800 0.193 0.000 0.966 355 D HN 0.426 nan 8.370 nan 0.000 0.476 356 H N -2.132 116.976 119.070 0.063 0.000 2.592 356 H HA 0.114 4.671 4.556 0.000 0.000 0.265 356 H C -0.452 174.970 175.328 0.157 0.000 0.955 356 H CA 0.053 56.151 56.048 0.083 0.000 1.175 356 H CB 0.241 30.044 29.762 0.068 0.000 1.433 356 H HN 0.035 nan 8.280 nan 0.000 0.537 357 Y N 1.686 122.046 120.300 0.099 0.000 2.363 357 Y HA 0.353 4.903 4.550 0.001 0.000 0.325 357 Y C -0.624 175.294 175.900 0.030 0.000 0.984 357 Y CA -1.622 56.512 58.100 0.056 0.000 1.248 357 Y CB 0.922 39.414 38.460 0.053 0.000 1.116 357 Y HN -0.011 nan 8.280 nan 0.000 0.470 358 T N 5.648 119.999 114.554 -0.339 0.000 3.327 358 T HA 0.427 4.777 4.350 0.001 0.000 0.373 358 T C -2.483 171.978 174.700 -0.397 0.000 1.589 358 T CA -1.389 60.506 62.100 -0.341 0.000 1.497 358 T CB 0.419 69.195 68.868 -0.152 0.000 1.032 358 T HN 0.459 nan 8.240 nan 0.000 0.640 359 P HA 0.519 nan 4.420 nan 0.000 0.275 359 P C 0.104 177.286 177.300 -0.197 0.000 1.270 359 P CA -0.539 62.330 63.100 -0.384 0.000 0.791 359 P CB 0.498 31.938 31.700 -0.434 0.000 1.089 360 A N 0.282 123.037 122.820 -0.108 0.000 2.332 360 A HA 0.362 4.683 4.320 0.001 0.000 0.258 360 A C 0.387 177.933 177.584 -0.064 0.000 1.087 360 A CA -0.208 51.788 52.037 -0.069 0.000 0.802 360 A CB -0.708 18.268 19.000 -0.040 0.000 1.042 360 A HN 0.548 nan 8.150 nan 0.000 0.489 361 T N 3.137 117.662 114.554 -0.048 0.000 2.916 361 T HA 0.368 4.718 4.350 0.001 0.000 0.303 361 T C -2.244 172.433 174.700 -0.038 0.000 1.025 361 T CA -0.102 61.974 62.100 -0.040 0.000 1.142 361 T CB 0.051 68.903 68.868 -0.025 0.000 0.947 361 T HN 0.473 nan 8.240 nan 0.000 0.544 362 P HA 0.244 nan 4.420 nan 0.000 0.268 362 P C 0.005 177.273 177.300 -0.054 0.000 1.205 362 P CA -0.181 62.886 63.100 -0.055 0.000 0.771 362 P CB 0.612 32.264 31.700 -0.080 0.000 0.858 363 S N -0.676 114.993 115.700 -0.050 0.000 2.540 363 S HA 0.192 4.663 4.470 0.001 0.000 0.222 363 S C 0.433 175.001 174.600 -0.053 0.000 1.008 363 S CA -0.131 58.043 58.200 -0.044 0.000 0.939 363 S CB 0.023 63.206 63.200 -0.028 0.000 0.865 363 S HN 0.670 nan 8.310 nan 0.000 0.499 364 S N -0.355 115.301 115.700 -0.074 0.000 2.615 364 S HA 0.538 5.009 4.470 0.001 0.000 0.269 364 S C 0.319 174.819 174.600 -0.167 0.000 1.161 364 S CA -0.818 57.328 58.200 -0.089 0.000 0.817 364 S CB 0.315 63.484 63.200 -0.051 0.000 1.131 364 S HN 0.044 nan 8.310 nan 0.000 0.467 365 L N 0.645 121.736 121.223 -0.220 0.000 2.201 365 L HA -0.049 4.291 4.340 0.001 0.000 0.212 365 L C 2.351 178.859 176.870 -0.603 0.000 1.105 365 L CA 1.375 55.913 54.840 -0.503 0.000 0.775 365 L CB -0.637 41.150 42.059 -0.454 0.000 0.913 365 L HN 0.725 nan 8.230 nan 0.000 0.440 366 E N 0.236 120.347 120.200 -0.148 0.000 2.085 366 E HA -0.212 4.138 4.350 0.001 0.000 0.194 366 E C 1.803 178.410 176.600 0.013 0.000 0.994 366 E CA 1.281 57.728 56.400 0.078 0.000 0.801 366 E CB -0.218 29.535 29.700 0.090 0.000 0.743 366 E HN 0.388 nan 8.360 nan 0.000 0.453 367 D N -0.377 119.990 120.400 -0.055 0.000 2.144 367 D HA -0.101 4.539 4.640 0.001 0.000 0.199 367 D C 1.975 178.240 176.300 -0.059 0.000 0.984 367 D CA 0.727 54.707 54.000 -0.033 0.000 0.834 367 D CB -0.183 40.592 40.800 -0.042 0.000 0.955 367 D HN 0.051 nan 8.370 nan 0.000 0.465 368 V N 0.730 120.530 119.914 -0.189 0.000 2.295 368 V HA -0.221 3.899 4.120 0.001 0.000 0.246 368 V C 2.241 178.271 176.094 -0.107 0.000 1.049 368 V CA 1.334 63.509 62.300 -0.209 0.000 1.024 368 V CB -0.718 30.881 31.823 -0.373 0.000 0.648 368 V HN 0.143 nan 8.190 nan 0.000 0.447 369 F N 0.576 120.532 119.950 0.009 0.000 2.161 369 F HA -0.188 4.340 4.527 0.001 0.000 0.300 369 F C 2.514 178.326 175.800 0.020 0.000 1.089 369 F CA 1.035 59.040 58.000 0.009 0.000 1.282 369 F CB -0.554 38.446 39.000 0.000 0.000 1.010 369 F HN 0.138 nan 8.300 nan 0.000 0.485 370 A N 0.712 123.652 122.820 0.199 0.000 1.877 370 A HA -0.147 4.173 4.320 0.001 0.000 0.216 370 A C 2.158 179.825 177.584 0.138 0.000 1.186 370 A CA 1.483 53.603 52.037 0.138 0.000 0.620 370 A CB -1.016 18.049 19.000 0.109 0.000 0.822 370 A HN 0.380 nan 8.150 nan 0.000 0.443 371 I N -0.437 120.219 120.570 0.143 0.000 2.226 371 I HA -0.260 3.910 4.170 0.001 0.000 0.245 371 I C 2.293 178.526 176.117 0.195 0.000 1.100 371 I CA 1.993 63.424 61.300 0.217 0.000 1.374 371 I CB -0.448 37.636 38.000 0.141 0.000 1.057 371 I HN 0.451 nan 8.210 nan 0.000 0.413 372 D N 0.902 121.382 120.400 0.134 0.000 2.104 372 D HA -0.251 4.390 4.640 0.001 0.000 0.194 372 D C 2.077 178.423 176.300 0.078 0.000 0.994 372 D CA 1.370 55.436 54.000 0.111 0.000 0.830 372 D CB -0.053 40.822 40.800 0.125 0.000 0.959 372 D HN 0.143 nan 8.370 nan 0.000 0.452 373 N N 0.080 118.826 118.700 0.077 0.000 2.069 373 N HA -0.215 4.525 4.740 0.001 0.000 0.191 373 N C 1.738 177.229 175.510 -0.031 0.000 1.031 373 N CA 1.269 54.337 53.050 0.029 0.000 0.852 373 N CB -0.148 38.362 38.487 0.039 0.000 1.018 373 N HN 0.169 nan 8.380 nan 0.000 0.423 374 E N 0.722 120.887 120.200 -0.059 0.000 2.077 374 E HA -0.009 4.341 4.350 0.001 0.000 0.193 374 E C 1.815 178.170 176.600 -0.409 0.000 0.989 374 E CA 1.452 57.702 56.400 -0.251 0.000 0.800 374 E CB -0.537 28.977 29.700 -0.310 0.000 0.746 374 E HN 0.383 nan 8.360 nan 0.000 0.452 375 A N 0.642 123.311 122.820 -0.251 0.000 1.940 375 A HA -0.208 4.113 4.320 0.001 0.000 0.219 375 A C 2.219 179.755 177.584 -0.080 0.000 1.176 375 A CA 1.763 53.727 52.037 -0.121 0.000 0.631 375 A CB -0.499 18.586 19.000 0.143 0.000 0.814 375 A HN 0.208 nan 8.150 nan 0.000 0.446 376 R N -0.615 119.855 120.500 -0.050 0.000 2.081 376 R HA -0.033 4.308 4.340 0.001 0.000 0.235 376 R C 2.001 178.267 176.300 -0.056 0.000 1.131 376 R CA 1.598 57.680 56.100 -0.031 0.000 0.960 376 R CB -0.448 29.845 30.300 -0.012 0.000 0.856 376 R HN 0.585 nan 8.270 nan 0.000 0.436 377 I N 0.811 121.327 120.570 -0.089 0.000 2.179 377 I HA -0.293 3.877 4.170 0.001 0.000 0.242 377 I C 2.424 178.482 176.117 -0.099 0.000 1.088 377 I CA 1.211 62.457 61.300 -0.089 0.000 1.357 377 I CB -0.323 37.615 38.000 -0.103 0.000 1.051 377 I HN 0.212 nan 8.210 nan 0.000 0.409 378 Q N 0.773 120.483 119.800 -0.150 0.000 2.050 378 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 378 Q C 2.494 178.453 176.000 -0.068 0.000 0.980 378 Q CA 1.871 57.601 55.803 -0.122 0.000 0.840 378 Q CB -0.563 28.074 28.738 -0.169 0.000 0.898 378 Q HN 0.566 nan 8.270 nan 0.000 0.424 379 A N 1.539 124.329 122.820 -0.051 0.000 1.883 379 A HA -0.159 4.162 4.320 0.001 0.000 0.217 379 A C 2.413 179.980 177.584 -0.028 0.000 1.186 379 A CA 2.228 54.250 52.037 -0.025 0.000 0.624 379 A CB -0.836 18.160 19.000 -0.008 0.000 0.822 379 A HN 0.397 nan 8.150 nan 0.000 0.444 380 A N -0.223 122.579 122.820 -0.030 0.000 1.883 380 A HA 0.107 4.428 4.320 0.001 0.000 0.217 380 A C 2.536 180.103 177.584 -0.028 0.000 1.186 380 A CA 2.361 54.384 52.037 -0.023 0.000 0.624 380 A CB -1.108 17.878 19.000 -0.023 0.000 0.822 380 A HN 1.152 nan 8.150 nan 0.000 0.444 381 A N -0.385 122.412 122.820 -0.039 0.000 1.902 381 A HA -0.056 4.265 4.320 0.001 0.000 0.217 381 A C 2.179 179.735 177.584 -0.046 0.000 1.181 381 A CA 1.570 53.583 52.037 -0.041 0.000 0.623 381 A CB -0.601 18.371 19.000 -0.047 0.000 0.818 381 A HN 0.482 nan 8.150 nan 0.000 0.443 382 L N -1.129 120.060 121.223 -0.056 0.000 2.093 382 L HA -0.146 4.195 4.340 0.001 0.000 0.208 382 L C 2.797 179.641 176.870 -0.045 0.000 1.085 382 L CA 1.244 56.043 54.840 -0.069 0.000 0.755 382 L CB -0.432 41.575 42.059 -0.086 0.000 0.904 382 L HN 0.471 nan 8.230 nan 0.000 0.435 383 M N -0.159 119.423 119.600 -0.030 0.000 2.159 383 M HA -0.167 4.313 4.480 0.001 0.000 0.263 383 M C 2.003 178.296 176.300 -0.011 0.000 1.063 383 M CA 1.791 57.083 55.300 -0.014 0.000 1.110 383 M CB -0.424 32.174 32.600 -0.003 0.000 1.374 383 M HN 0.214 nan 8.290 nan 0.000 0.411 384 E N -0.265 119.926 120.200 -0.016 0.000 2.152 384 E HA -0.038 4.312 4.350 0.001 0.000 0.192 384 E C 1.982 178.573 176.600 -0.015 0.000 0.983 384 E CA 1.123 57.515 56.400 -0.013 0.000 0.818 384 E CB -0.287 29.404 29.700 -0.015 0.000 0.758 384 E HN 0.476 nan 8.360 nan 0.000 0.467 385 S N 0.904 116.589 115.700 -0.024 0.000 2.522 385 S HA -0.018 4.452 4.470 0.001 0.000 0.227 385 S C 0.840 175.425 174.600 -0.024 0.000 0.986 385 S CA -0.305 57.880 58.200 -0.026 0.000 0.929 385 S CB -0.135 63.042 63.200 -0.039 0.000 0.769 385 S HN 0.117 nan 8.310 nan 0.000 0.529 386 L N 3.660 124.869 121.223 -0.022 0.000 2.747 386 L HA 0.020 4.360 4.340 0.001 0.000 0.286 386 L C -2.424 174.439 176.870 -0.011 0.000 1.216 386 L CA -0.993 53.837 54.840 -0.017 0.000 0.930 386 L CB -0.423 41.631 42.059 -0.009 0.000 1.216 386 L HN -0.048 nan 8.230 nan 0.000 0.486 387 P HA 0.123 nan 4.420 nan 0.000 0.248 387 P C -0.692 176.606 177.300 -0.003 0.000 1.550 387 P CA 0.377 63.473 63.100 -0.007 0.000 1.252 387 P CB -0.005 31.690 31.700 -0.008 0.000 1.869 388 A N 0.000 122.820 122.820 -0.000 0.000 2.254 388 A HA 0.000 4.320 4.320 0.001 0.000 0.244 388 A CA 0.000 52.039 52.037 0.004 0.000 0.836 388 A CB 0.000 19.005 19.000 0.008 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486