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_D 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 PERAVQHPXX DATA SEQUENCE XMGAKISIDS ATMMNKGLEL IEAFHLFQIP LEKFEILVHP QSVIHSMVEY DATA SEQUENCE LDGSILAQIG SPDMRTPIGH TLAWPKRMET PAESLDFTKL RQMDFEAPDY DATA SEQUENCE ERFPALTLAM ESIKSGGARP AVMNAANEIA VAAFLDKKIG FLDIAKIVEK DATA SEQUENCE TLDHYTPATP SSLEDVFAID NEARIQAAAL MES 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 0.000 175.981 176.000 -0.031 0.000 1.003 3 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 3 Q CB 0.000 28.683 28.738 -0.091 0.000 1.108 4 P HA 0.132 nan 4.420 nan 0.000 0.268 4 P C -1.067 176.242 177.300 0.014 0.000 1.204 4 P CA -0.142 62.934 63.100 -0.040 0.000 0.768 4 P CB 0.466 32.155 31.700 -0.019 0.000 0.842 5 R N 1.762 122.283 120.500 0.035 0.000 2.390 5 R HA 0.271 4.610 4.340 -0.002 0.000 0.291 5 R C -0.093 176.327 176.300 0.200 0.000 1.070 5 R CA -0.372 55.808 56.100 0.132 0.000 1.014 5 R CB 0.466 30.879 30.300 0.189 0.000 1.007 5 R HN 0.651 nan 8.270 nan 0.000 0.466 6 T N 1.074 115.724 114.554 0.160 0.000 2.869 6 T HA 0.415 4.763 4.350 -0.002 0.000 0.295 6 T C 0.218 175.030 174.700 0.187 0.000 0.987 6 T CA -0.770 61.420 62.100 0.150 0.000 1.109 6 T CB 1.227 70.159 68.868 0.106 0.000 0.932 6 T HN 0.392 nan 8.240 nan 0.000 0.518 7 V N -0.250 119.765 119.914 0.169 0.000 2.925 7 V HA 0.901 5.019 4.120 -0.002 0.000 0.311 7 V C -0.552 175.632 176.094 0.149 0.000 1.104 7 V CA -0.694 61.735 62.300 0.214 0.000 0.954 7 V CB 2.022 33.943 31.823 0.164 0.000 1.022 7 V HN 1.025 nan 8.190 nan 0.000 0.427 8 T N 2.691 117.330 114.554 0.141 0.000 2.893 8 T HA 0.688 5.036 4.350 -0.002 0.000 0.293 8 T C -1.005 173.715 174.700 0.032 0.000 1.027 8 T CA -0.406 61.729 62.100 0.059 0.000 0.988 8 T CB 1.806 70.681 68.868 0.012 0.000 1.043 8 T HN 0.844 nan 8.240 nan 0.000 0.461 9 V N 4.699 124.628 119.914 0.024 0.000 2.349 9 V HA 0.410 4.529 4.120 -0.002 0.000 0.284 9 V C -0.377 175.707 176.094 -0.017 0.000 1.014 9 V CA -0.783 61.520 62.300 0.005 0.000 0.826 9 V CB 1.124 32.975 31.823 0.047 0.000 1.009 9 V HN 0.711 nan 8.190 nan 0.000 0.431 10 L N 4.641 125.834 121.223 -0.050 0.000 2.283 10 L HA 0.660 4.999 4.340 -0.002 0.000 0.287 10 L C 1.084 177.936 176.870 -0.030 0.000 1.073 10 L CA 0.009 54.824 54.840 -0.042 0.000 0.822 10 L CB 0.805 42.827 42.059 -0.063 0.000 1.186 10 L HN 0.926 nan 8.230 nan 0.000 0.436 11 G N 2.594 111.387 108.800 -0.011 0.000 2.520 11 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.264 11 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.264 11 G C 0.575 175.483 174.900 0.012 0.000 1.140 11 G CA -0.049 45.050 45.100 -0.001 0.000 1.012 11 G HN 0.859 nan 8.290 nan 0.000 0.511 12 A N -0.244 122.587 122.820 0.018 0.000 2.208 12 A HA 0.426 4.744 4.320 -0.002 0.000 0.209 12 A C 2.218 179.829 177.584 0.045 0.000 1.161 12 A CA 2.170 54.224 52.037 0.028 0.000 0.782 12 A CB -0.121 18.891 19.000 0.021 0.000 0.816 12 A HN 1.626 nan 8.150 nan 0.000 0.477 13 T N -3.812 110.772 114.554 0.049 0.000 3.054 13 T HA 0.427 4.775 4.350 -0.002 0.000 0.255 13 T C 0.911 175.656 174.700 0.075 0.000 1.035 13 T CA 0.349 62.493 62.100 0.072 0.000 0.941 13 T CB 0.273 69.174 68.868 0.055 0.000 1.026 13 T HN 0.302 nan 8.240 nan 0.000 0.533 14 G N 1.395 110.231 108.800 0.060 0.000 2.543 14 G HA2 0.421 4.380 3.960 -0.002 0.000 0.290 14 G HA3 0.421 4.380 3.960 -0.002 0.000 0.290 14 G C 1.136 176.076 174.900 0.065 0.000 1.310 14 G CA -0.021 45.106 45.100 0.045 0.000 1.025 14 G HN 0.268 nan 8.290 nan 0.000 0.502 15 S N -0.571 115.151 115.700 0.037 0.000 2.359 15 S HA -0.165 4.304 4.470 -0.002 0.000 0.224 15 S C 2.219 176.862 174.600 0.072 0.000 1.035 15 S CA 1.216 59.439 58.200 0.039 0.000 1.018 15 S CB -0.312 62.893 63.200 0.008 0.000 0.876 15 S HN 0.332 nan 8.310 nan 0.000 0.448 16 I N 2.959 123.560 120.570 0.051 0.000 2.226 16 I HA -0.081 4.087 4.170 -0.002 0.000 0.245 16 I C 2.880 179.041 176.117 0.074 0.000 1.100 16 I CA 1.550 62.883 61.300 0.054 0.000 1.374 16 I CB -2.230 35.788 38.000 0.031 0.000 1.057 16 I HN 0.502 nan 8.210 nan 0.000 0.413 17 G N -0.265 108.577 108.800 0.070 0.000 2.418 17 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.217 17 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.217 17 G C 1.705 176.654 174.900 0.081 0.000 1.158 17 G CA 0.747 45.887 45.100 0.067 0.000 0.771 17 G HN 0.414 nan 8.290 nan 0.000 0.545 18 H N 1.023 120.107 119.070 0.023 0.000 2.321 18 H HA -0.032 4.522 4.556 -0.002 0.000 0.300 18 H C 2.671 178.014 175.328 0.025 0.000 1.087 18 H CA 1.690 57.751 56.048 0.022 0.000 1.319 18 H CB -0.141 29.632 29.762 0.018 0.000 1.379 18 H HN 0.302 nan 8.280 nan 0.000 0.501 19 S N -0.404 115.408 115.700 0.187 0.000 2.382 19 S HA -0.109 4.359 4.470 -0.002 0.000 0.228 19 S C 2.164 176.799 174.600 0.058 0.000 1.027 19 S CA 1.493 59.769 58.200 0.126 0.000 0.991 19 S CB -0.218 63.046 63.200 0.106 0.000 0.823 19 S HN 0.520 nan 8.310 nan 0.000 0.469 20 T N 2.668 117.258 114.554 0.060 0.000 2.777 20 T HA 0.085 4.433 4.350 -0.002 0.000 0.266 20 T C 1.741 176.438 174.700 -0.005 0.000 1.040 20 T CA 0.816 62.953 62.100 0.060 0.000 1.141 20 T CB -0.348 68.597 68.868 0.129 0.000 0.868 20 T HN 0.241 nan 8.240 nan 0.000 0.444 21 L N 0.840 122.041 121.223 -0.036 0.000 2.131 21 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 21 L C 2.505 179.317 176.870 -0.096 0.000 1.092 21 L CA 1.300 56.092 54.840 -0.079 0.000 0.759 21 L CB -0.479 41.503 42.059 -0.127 0.000 0.903 21 L HN 0.279 nan 8.230 nan 0.000 0.435 22 D N 0.206 120.540 120.400 -0.109 0.000 2.123 22 D HA -0.216 4.422 4.640 -0.002 0.000 0.196 22 D C 2.236 178.521 176.300 -0.024 0.000 0.992 22 D CA 1.382 55.342 54.000 -0.068 0.000 0.833 22 D CB 0.052 40.846 40.800 -0.010 0.000 0.954 22 D HN 0.213 nan 8.370 nan 0.000 0.455 23 L N -0.095 121.115 121.223 -0.021 0.000 2.109 23 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 23 L C 2.538 179.401 176.870 -0.012 0.000 1.086 23 L CA 0.456 55.288 54.840 -0.014 0.000 0.760 23 L CB -0.322 41.717 42.059 -0.033 0.000 0.910 23 L HN 0.172 nan 8.230 nan 0.000 0.437 24 I N 0.000 120.531 120.570 -0.065 0.000 2.202 24 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 24 I C 2.429 178.583 176.117 0.063 0.000 1.091 24 I CA 1.369 62.641 61.300 -0.048 0.000 1.368 24 I CB -0.207 37.720 38.000 -0.122 0.000 1.058 24 I HN 0.283 nan 8.210 nan 0.000 0.410 25 E N 0.647 120.855 120.200 0.014 0.000 2.077 25 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 25 E C 2.244 178.861 176.600 0.028 0.000 0.989 25 E CA 0.965 57.375 56.400 0.017 0.000 0.800 25 E CB -0.078 29.613 29.700 -0.014 0.000 0.746 25 E HN 0.396 nan 8.360 nan 0.000 0.452 26 R N 0.491 121.007 120.500 0.027 0.000 2.241 26 R HA -0.001 4.338 4.340 -0.002 0.000 0.224 26 R C 0.658 176.978 176.300 0.033 0.000 1.101 26 R CA 0.700 56.816 56.100 0.026 0.000 0.995 26 R CB 0.072 30.387 30.300 0.025 0.000 0.870 26 R HN 0.115 nan 8.270 nan 0.000 0.463 27 N N 0.036 118.777 118.700 0.069 0.000 2.451 27 N HA 0.011 4.749 4.740 -0.002 0.000 0.271 27 N C 0.274 175.814 175.510 0.050 0.000 1.410 27 N CA -0.052 53.026 53.050 0.046 0.000 0.884 27 N CB 0.962 39.498 38.487 0.083 0.000 1.332 27 N HN 0.027 nan 8.380 nan 0.000 0.498 28 L N 2.069 123.329 121.223 0.062 0.000 2.261 28 L HA -0.156 4.182 4.340 -0.002 0.000 0.216 28 L C 2.025 178.893 176.870 -0.004 0.000 1.114 28 L CA 1.711 56.589 54.840 0.063 0.000 0.777 28 L CB -0.249 41.836 42.059 0.043 0.000 0.910 28 L HN 0.256 nan 8.230 nan 0.000 0.440 29 D N -0.238 120.134 120.400 -0.047 0.000 2.263 29 D HA -0.258 4.381 4.640 -0.002 0.000 0.208 29 D C 1.615 177.833 176.300 -0.136 0.000 0.971 29 D CA 1.318 55.274 54.000 -0.073 0.000 0.867 29 D CB -0.202 40.557 40.800 -0.069 0.000 0.929 29 D HN 0.593 nan 8.370 nan 0.000 0.492 30 R N -1.285 119.057 120.500 -0.263 0.000 2.476 30 R HA 0.203 4.542 4.340 -0.002 0.000 0.276 30 R C -0.361 175.609 176.300 -0.550 0.000 0.941 30 R CA -0.516 55.331 56.100 -0.422 0.000 1.088 30 R CB -0.102 29.864 30.300 -0.556 0.000 1.216 30 R HN 0.090 nan 8.270 nan 0.000 0.533 31 Y N 1.257 121.533 120.300 -0.040 0.000 2.425 31 Y HA 0.314 4.862 4.550 -0.003 0.000 0.344 31 Y C -0.484 175.409 175.900 -0.011 0.000 0.969 31 Y CA -1.197 56.882 58.100 -0.035 0.000 1.052 31 Y CB 2.524 40.948 38.460 -0.059 0.000 1.215 31 Y HN -0.042 nan 8.280 nan 0.000 0.451 32 Q N 2.983 122.890 119.800 0.179 0.000 2.357 32 Q HA 0.477 4.816 4.340 -0.002 0.000 0.266 32 Q C -1.724 174.340 176.000 0.108 0.000 1.021 32 Q CA -0.709 55.159 55.803 0.108 0.000 0.784 32 Q CB 1.319 30.103 28.738 0.076 0.000 1.243 32 Q HN 0.607 nan 8.270 nan 0.000 0.465 33 V N 6.487 126.453 119.914 0.087 0.000 2.479 33 V HA -0.010 4.109 4.120 -0.002 0.000 0.281 33 V C 1.114 177.244 176.094 0.059 0.000 1.031 33 V CA 0.025 62.368 62.300 0.072 0.000 1.038 33 V CB 0.387 32.243 31.823 0.054 0.000 0.981 33 V HN 0.857 nan 8.190 nan 0.000 0.478 34 I N 3.686 124.292 120.570 0.060 0.000 2.641 34 I HA 0.277 4.445 4.170 -0.002 0.000 0.232 34 I C 1.114 177.252 176.117 0.036 0.000 1.060 34 I CA 1.066 62.394 61.300 0.047 0.000 1.417 34 I CB -0.645 37.383 38.000 0.047 0.000 1.227 34 I HN 0.645 nan 8.210 nan 0.000 0.434 35 A N 1.249 124.088 122.820 0.032 0.000 2.380 35 A HA 0.784 5.102 4.320 -0.002 0.000 0.315 35 A C -0.898 176.699 177.584 0.022 0.000 1.101 35 A CA -0.395 51.655 52.037 0.023 0.000 0.771 35 A CB 1.714 20.722 19.000 0.012 0.000 1.287 35 A HN 0.279 nan 8.150 nan 0.000 0.436 36 L N 1.257 122.492 121.223 0.020 0.000 2.408 36 L HA 0.733 5.072 4.340 -0.002 0.000 0.268 36 L C -0.001 176.878 176.870 0.014 0.000 0.986 36 L CA -0.573 54.278 54.840 0.018 0.000 0.820 36 L CB 2.649 44.721 42.059 0.021 0.000 1.303 36 L HN 0.946 nan 8.230 nan 0.000 0.411 37 T N -0.272 114.288 114.554 0.009 0.000 2.906 37 T HA 0.932 5.280 4.350 -0.002 0.000 0.295 37 T C -0.714 173.993 174.700 0.011 0.000 1.061 37 T CA -0.509 61.596 62.100 0.008 0.000 1.000 37 T CB 2.556 71.423 68.868 -0.002 0.000 1.103 37 T HN 0.812 nan 8.240 nan 0.000 0.486 38 A N 1.292 124.121 122.820 0.014 0.000 2.552 38 A HA 0.781 5.099 4.320 -0.002 0.000 0.288 38 A C 0.445 178.037 177.584 0.012 0.000 1.193 38 A CA -0.702 51.344 52.037 0.016 0.000 0.713 38 A CB 1.342 20.356 19.000 0.023 0.000 1.305 38 A HN 0.843 nan 8.150 nan 0.000 0.424 39 N N -0.946 117.761 118.700 0.012 0.000 2.418 39 N HA 0.108 4.847 4.740 -0.002 0.000 0.199 39 N C 1.206 176.723 175.510 0.012 0.000 1.044 39 N CA 1.412 54.467 53.050 0.008 0.000 0.943 39 N CB 0.158 38.649 38.487 0.006 0.000 1.154 39 N HN 0.572 nan 8.380 nan 0.000 0.467 40 R N -1.015 119.494 120.500 0.014 0.000 2.544 40 R HA 0.247 4.586 4.340 -0.002 0.000 0.303 40 R C -0.415 175.896 176.300 0.019 0.000 0.939 40 R CA -0.222 55.888 56.100 0.016 0.000 1.102 40 R CB 0.289 30.596 30.300 0.012 0.000 1.440 40 R HN 0.069 nan 8.270 nan 0.000 0.532 41 N N 1.907 120.620 118.700 0.021 0.000 2.895 41 N HA 0.022 4.761 4.740 -0.002 0.000 0.277 41 N C 0.937 176.462 175.510 0.026 0.000 1.185 41 N CA 0.114 53.178 53.050 0.023 0.000 1.106 41 N CB 0.620 39.124 38.487 0.028 0.000 1.422 41 N HN -0.090 nan 8.380 nan 0.000 0.521 42 V N 2.417 122.345 119.914 0.024 0.000 2.332 42 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 42 V C 2.472 178.579 176.094 0.022 0.000 1.055 42 V CA 1.610 63.924 62.300 0.024 0.000 1.038 42 V CB -0.392 31.444 31.823 0.021 0.000 0.651 42 V HN 0.595 nan 8.190 nan 0.000 0.450 43 K N -0.026 120.385 120.400 0.020 0.000 2.009 43 K HA -0.252 4.067 4.320 -0.002 0.000 0.210 43 K C 1.893 178.508 176.600 0.025 0.000 1.049 43 K CA 2.165 58.464 56.287 0.019 0.000 0.929 43 K CB -0.288 32.223 32.500 0.018 0.000 0.714 43 K HN 0.426 nan 8.250 nan 0.000 0.440 44 D N 0.739 121.158 120.400 0.032 0.000 2.178 44 D HA -0.143 4.495 4.640 -0.002 0.000 0.202 44 D C 1.854 178.175 176.300 0.034 0.000 0.974 44 D CA 0.622 54.647 54.000 0.042 0.000 0.841 44 D CB -0.102 40.734 40.800 0.060 0.000 0.953 44 D HN 0.170 nan 8.370 nan 0.000 0.478 45 L N 1.028 122.269 121.223 0.031 0.000 2.027 45 L HA -0.037 4.301 4.340 -0.002 0.000 0.206 45 L C 2.128 179.012 176.870 0.023 0.000 1.074 45 L CA 1.802 56.658 54.840 0.027 0.000 0.745 45 L CB -0.860 41.216 42.059 0.029 0.000 0.898 45 L HN -0.040 nan 8.230 nan 0.000 0.433 46 A N -0.563 122.270 122.820 0.022 0.000 1.877 46 A HA -0.298 4.021 4.320 -0.002 0.000 0.216 46 A C 2.096 179.689 177.584 0.015 0.000 1.186 46 A CA 1.980 54.028 52.037 0.018 0.000 0.620 46 A CB -1.166 17.842 19.000 0.013 0.000 0.822 46 A HN 0.630 nan 8.150 nan 0.000 0.443 47 D N -0.313 120.097 120.400 0.016 0.000 2.097 47 D HA -0.045 4.594 4.640 -0.002 0.000 0.195 47 D C 1.975 178.281 176.300 0.010 0.000 0.989 47 D CA 1.813 55.821 54.000 0.014 0.000 0.827 47 D CB -0.231 40.580 40.800 0.018 0.000 0.966 47 D HN 0.333 nan 8.370 nan 0.000 0.456 48 A N 0.427 123.253 122.820 0.010 0.000 1.933 48 A HA 0.046 4.364 4.320 -0.002 0.000 0.218 48 A C 2.396 179.984 177.584 0.006 0.000 1.175 48 A CA 2.221 54.258 52.037 -0.000 0.000 0.628 48 A CB -1.113 17.886 19.000 -0.002 0.000 0.814 48 A HN 0.362 nan 8.150 nan 0.000 0.444 49 A N -0.154 122.674 122.820 0.013 0.000 1.877 49 A HA -0.150 4.168 4.320 -0.002 0.000 0.216 49 A C 2.125 179.718 177.584 0.015 0.000 1.186 49 A CA 1.805 53.852 52.037 0.017 0.000 0.620 49 A CB -0.427 18.586 19.000 0.020 0.000 0.822 49 A HN 0.532 nan 8.150 nan 0.000 0.443 50 K N -0.859 119.549 120.400 0.013 0.000 2.097 50 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 50 K C 2.299 178.905 176.600 0.010 0.000 1.050 50 K CA 1.303 57.597 56.287 0.012 0.000 0.938 50 K CB -0.152 32.354 32.500 0.010 0.000 0.718 50 K HN 0.459 nan 8.250 nan 0.000 0.442 51 R N 1.172 121.677 120.500 0.008 0.000 2.189 51 R HA -0.089 4.250 4.340 -0.002 0.000 0.223 51 R C 1.185 177.490 176.300 0.008 0.000 1.092 51 R CA 1.777 57.880 56.100 0.006 0.000 0.989 51 R CB 0.042 30.342 30.300 0.000 0.000 0.876 51 R HN 0.244 nan 8.270 nan 0.000 0.457 52 T N -3.680 110.881 114.554 0.012 0.000 3.084 52 T HA 0.107 4.456 4.350 -0.002 0.000 0.270 52 T C 0.310 175.025 174.700 0.025 0.000 1.008 52 T CA 0.058 62.170 62.100 0.020 0.000 0.900 52 T CB -0.257 68.624 68.868 0.022 0.000 1.084 52 T HN 0.474 nan 8.240 nan 0.000 0.538 53 N N 0.959 119.671 118.700 0.020 0.000 2.735 53 N HA -0.206 4.533 4.740 -0.002 0.000 0.248 53 N C 0.233 175.759 175.510 0.025 0.000 1.083 53 N CA -0.094 52.968 53.050 0.021 0.000 0.703 53 N CB -1.195 37.304 38.487 0.020 0.000 1.005 53 N HN 0.804 nan 8.380 nan 0.000 0.550 54 A N 0.671 123.507 122.820 0.026 0.000 2.507 54 A HA 0.019 4.337 4.320 -0.002 0.000 0.235 54 A C 1.202 178.802 177.584 0.028 0.000 1.070 54 A CA 0.598 52.652 52.037 0.029 0.000 0.768 54 A CB 0.425 19.442 19.000 0.028 0.000 1.011 54 A HN 0.546 nan 8.150 nan 0.000 0.502 55 K N 0.170 120.588 120.400 0.030 0.000 2.228 55 K HA 0.002 4.321 4.320 -0.002 0.000 0.202 55 K C 0.801 177.417 176.600 0.027 0.000 1.051 55 K CA 1.066 57.370 56.287 0.027 0.000 0.960 55 K CB 0.065 32.582 32.500 0.028 0.000 0.743 55 K HN 0.700 nan 8.250 nan 0.000 0.458 56 R N -0.745 119.772 120.500 0.028 0.000 2.629 56 R HA 0.439 4.778 4.340 -0.002 0.000 0.266 56 R C -2.155 174.163 176.300 0.031 0.000 1.051 56 R CA -0.542 55.576 56.100 0.030 0.000 0.895 56 R CB 2.039 32.355 30.300 0.027 0.000 1.246 56 R HN 0.063 nan 8.270 nan 0.000 0.459 57 A N 3.028 125.871 122.820 0.038 0.000 2.356 57 A HA 0.655 4.974 4.320 -0.002 0.000 0.310 57 A C -1.331 176.281 177.584 0.047 0.000 1.075 57 A CA -0.582 51.477 52.037 0.038 0.000 0.746 57 A CB 1.838 20.861 19.000 0.039 0.000 1.221 57 A HN 0.326 nan 8.150 nan 0.000 0.443 58 V N 3.294 123.229 119.914 0.034 0.000 2.487 58 V HA 0.433 4.552 4.120 -0.002 0.000 0.298 58 V C -0.774 175.338 176.094 0.029 0.000 1.028 58 V CA -0.422 61.895 62.300 0.030 0.000 0.860 58 V CB 1.514 33.340 31.823 0.005 0.000 0.991 58 V HN 0.823 nan 8.190 nan 0.000 0.427 59 I N 4.070 124.666 120.570 0.044 0.000 2.336 59 I HA 0.631 4.799 4.170 -0.002 0.000 0.292 59 I C 1.221 177.348 176.117 0.016 0.000 0.991 59 I CA 0.166 61.489 61.300 0.039 0.000 1.227 59 I CB 1.660 39.700 38.000 0.067 0.000 1.366 59 I HN 0.711 nan 8.210 nan 0.000 0.466 60 A N 4.913 127.736 122.820 0.005 0.000 1.883 60 A HA -0.149 4.169 4.320 -0.002 0.000 0.217 60 A C 1.060 178.636 177.584 -0.013 0.000 1.186 60 A CA 1.286 53.316 52.037 -0.011 0.000 0.624 60 A CB -0.555 18.439 19.000 -0.011 0.000 0.822 60 A HN 0.733 nan 8.150 nan 0.000 0.444 61 D N -0.470 119.931 120.400 0.001 0.000 2.346 61 D HA 0.256 4.894 4.640 -0.002 0.000 0.260 61 D C -1.725 174.584 176.300 0.015 0.000 1.252 61 D CA -2.023 51.979 54.000 0.003 0.000 0.895 61 D CB 1.081 41.886 40.800 0.009 0.000 1.097 61 D HN 0.034 nan 8.370 nan 0.000 0.489 62 P HA -0.115 nan 4.420 nan 0.000 0.217 62 P C 1.163 178.498 177.300 0.057 0.000 1.148 62 P CA 0.861 63.964 63.100 0.005 0.000 0.828 62 P CB 0.308 31.993 31.700 -0.025 0.000 0.783 63 S N -0.823 114.901 115.700 0.040 0.000 2.442 63 S HA -0.055 4.413 4.470 -0.002 0.000 0.236 63 S C 1.449 176.085 174.600 0.059 0.000 1.007 63 S CA 0.937 59.163 58.200 0.044 0.000 0.965 63 S CB -0.750 62.464 63.200 0.023 0.000 0.773 63 S HN 0.207 nan 8.310 nan 0.000 0.504 64 L N -0.116 121.150 121.223 0.071 0.000 2.667 64 L HA 0.223 4.561 4.340 -0.002 0.000 0.232 64 L C 1.754 178.695 176.870 0.118 0.000 1.138 64 L CA 0.016 54.899 54.840 0.070 0.000 0.921 64 L CB -0.351 41.739 42.059 0.051 0.000 1.180 64 L HN 0.204 nan 8.230 nan 0.000 0.487 65 Y N 1.867 122.165 120.300 -0.004 0.000 2.114 65 Y HA -0.292 4.256 4.550 -0.003 0.000 0.282 65 Y C 2.382 178.281 175.900 -0.002 0.000 1.165 65 Y CA 1.501 59.599 58.100 -0.003 0.000 1.148 65 Y CB -0.215 38.242 38.460 -0.005 0.000 0.972 65 Y HN 0.259 nan 8.280 nan 0.000 0.504 66 N N 0.377 119.021 118.700 -0.093 0.000 2.120 66 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 66 N C 1.396 176.828 175.510 -0.130 0.000 1.024 66 N CA 1.649 54.586 53.050 -0.189 0.000 0.852 66 N CB -0.415 38.020 38.487 -0.087 0.000 1.003 66 N HN 0.460 nan 8.380 nan 0.000 0.424 67 D N 0.924 121.291 120.400 -0.055 0.000 2.144 67 D HA -0.122 4.516 4.640 -0.002 0.000 0.199 67 D C 2.047 178.323 176.300 -0.040 0.000 0.984 67 D CA 0.392 54.371 54.000 -0.035 0.000 0.834 67 D CB -0.196 40.600 40.800 -0.006 0.000 0.955 67 D HN 0.149 nan 8.370 nan 0.000 0.465 68 L N 1.357 122.560 121.223 -0.034 0.000 2.027 68 L HA -0.118 4.220 4.340 -0.002 0.000 0.206 68 L C 1.991 178.821 176.870 -0.066 0.000 1.074 68 L CA 1.727 56.558 54.840 -0.016 0.000 0.745 68 L CB -0.306 41.787 42.059 0.057 0.000 0.898 68 L HN -0.168 nan 8.230 nan 0.000 0.433 69 K N -0.380 119.915 120.400 -0.176 0.000 2.063 69 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 69 K C 1.900 178.432 176.600 -0.114 0.000 1.048 69 K CA 1.984 58.154 56.287 -0.195 0.000 0.928 69 K CB -0.209 32.071 32.500 -0.367 0.000 0.713 69 K HN 0.530 nan 8.250 nan 0.000 0.442 70 E N 0.598 120.738 120.200 -0.101 0.000 2.047 70 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 70 E C 2.118 178.694 176.600 -0.041 0.000 0.987 70 E CA 0.961 57.323 56.400 -0.064 0.000 0.799 70 E CB -0.157 29.510 29.700 -0.055 0.000 0.752 70 E HN 0.308 nan 8.360 nan 0.000 0.449 71 A N 1.322 124.122 122.820 -0.034 0.000 1.978 71 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 71 A C 2.017 179.593 177.584 -0.013 0.000 1.170 71 A CA 1.067 53.094 52.037 -0.017 0.000 0.636 71 A CB -0.398 18.597 19.000 -0.008 0.000 0.810 71 A HN 0.150 nan 8.150 nan 0.000 0.448 72 L N -0.371 120.841 121.223 -0.019 0.000 2.653 72 L HA 0.263 4.601 4.340 -0.002 0.000 0.231 72 L C 1.047 177.908 176.870 -0.015 0.000 1.153 72 L CA -0.325 54.508 54.840 -0.011 0.000 0.933 72 L CB -0.300 41.758 42.059 -0.003 0.000 1.175 72 L HN 0.352 nan 8.230 nan 0.000 0.473 73 A N 0.282 123.088 122.820 -0.023 0.000 2.546 73 A HA 0.371 4.689 4.320 -0.002 0.000 0.243 73 A C 1.468 179.044 177.584 -0.013 0.000 1.063 73 A CA 0.735 52.759 52.037 -0.023 0.000 0.757 73 A CB -0.220 18.764 19.000 -0.027 0.000 0.991 73 A HN 0.612 nan 8.150 nan 0.000 0.503 74 G N 0.995 109.789 108.800 -0.010 0.000 2.198 74 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.260 74 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.260 74 G C 0.323 175.222 174.900 -0.002 0.000 1.025 74 G CA 0.813 45.910 45.100 -0.005 0.000 0.769 74 G HN 1.869 nan 8.290 nan 0.000 0.507 75 S N -1.078 114.622 115.700 -0.001 0.000 2.566 75 S HA 0.711 5.179 4.470 -0.002 0.000 0.298 75 S C 1.410 176.014 174.600 0.007 0.000 1.083 75 S CA 0.674 58.876 58.200 0.004 0.000 0.978 75 S CB 1.603 64.806 63.200 0.004 0.000 1.073 75 S HN 1.288 nan 8.310 nan 0.000 0.491 76 S N 2.049 117.754 115.700 0.009 0.000 2.603 76 S HA 0.137 4.605 4.470 -0.002 0.000 0.220 76 S C 0.337 174.946 174.600 0.016 0.000 0.967 76 S CA -0.236 57.971 58.200 0.012 0.000 0.920 76 S CB -0.476 62.731 63.200 0.012 0.000 0.773 76 S HN 0.503 nan 8.310 nan 0.000 0.529 77 V N 2.822 122.746 119.914 0.017 0.000 2.455 77 V HA 0.211 4.330 4.120 -0.002 0.000 0.273 77 V C 0.408 176.518 176.094 0.027 0.000 1.045 77 V CA -0.498 61.815 62.300 0.022 0.000 0.976 77 V CB 0.498 32.334 31.823 0.021 0.000 0.993 77 V HN 0.445 nan 8.190 nan 0.000 0.475 78 E N 2.900 123.120 120.200 0.033 0.000 2.373 78 E HA 0.518 4.866 4.350 -0.002 0.000 0.267 78 E C 0.008 176.647 176.600 0.064 0.000 1.032 78 E CA -0.156 56.271 56.400 0.045 0.000 0.889 78 E CB 1.065 30.790 29.700 0.041 0.000 0.984 78 E HN 0.842 nan 8.360 nan 0.000 0.425 79 A N 1.863 124.742 122.820 0.099 0.000 2.337 79 A HA 0.813 5.131 4.320 -0.002 0.000 0.329 79 A C -0.853 176.892 177.584 0.269 0.000 1.146 79 A CA -0.223 51.911 52.037 0.161 0.000 0.800 79 A CB 1.484 20.563 19.000 0.132 0.000 1.220 79 A HN 0.617 nan 8.150 nan 0.000 0.472 80 A N 0.197 123.152 122.820 0.225 0.000 2.602 80 A HA 0.995 5.314 4.320 -0.002 0.000 0.290 80 A C -0.586 176.976 177.584 -0.036 0.000 1.114 80 A CA -0.017 52.040 52.037 0.034 0.000 0.683 80 A CB 1.076 20.060 19.000 -0.027 0.000 1.281 80 A HN 2.649 nan 8.150 nan 0.000 0.416 81 A N -0.736 121.924 122.820 -0.267 0.000 2.612 81 A HA 1.057 5.376 4.320 -0.002 0.000 0.293 81 A C 0.171 177.652 177.584 -0.172 0.000 1.075 81 A CA 0.261 52.203 52.037 -0.159 0.000 0.680 81 A CB 0.865 19.812 19.000 -0.088 0.000 1.279 81 A HN 2.984 nan 8.150 nan 0.000 0.411 82 G N -1.315 107.428 108.800 -0.094 0.000 2.619 82 G HA2 0.443 4.401 3.960 -0.002 0.000 0.686 82 G HA3 0.443 4.401 3.960 -0.002 0.000 0.686 82 G C 0.787 175.646 174.900 -0.068 0.000 1.256 82 G CA 0.438 45.487 45.100 -0.085 0.000 0.826 82 G HN 2.238 nan 8.290 nan 0.000 0.619 83 A N -0.167 122.616 122.820 -0.063 0.000 1.908 83 A HA -0.032 4.287 4.320 -0.002 0.000 0.218 83 A C 2.052 179.606 177.584 -0.050 0.000 1.181 83 A CA 2.632 54.636 52.037 -0.055 0.000 0.627 83 A CB -0.464 18.496 19.000 -0.067 0.000 0.818 83 A HN 0.786 nan 8.150 nan 0.000 0.445 84 D N 0.043 120.410 120.400 -0.056 0.000 2.144 84 D HA -0.051 4.587 4.640 -0.002 0.000 0.199 84 D C 2.165 178.435 176.300 -0.050 0.000 0.984 84 D CA 1.413 55.384 54.000 -0.049 0.000 0.834 84 D CB -0.420 40.350 40.800 -0.051 0.000 0.955 84 D HN 0.461 nan 8.370 nan 0.000 0.465 85 A N 0.753 123.535 122.820 -0.064 0.000 1.972 85 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 85 A C 2.379 179.938 177.584 -0.042 0.000 1.169 85 A CA 0.701 52.702 52.037 -0.061 0.000 0.635 85 A CB -0.619 18.329 19.000 -0.086 0.000 0.810 85 A HN 0.182 nan 8.150 nan 0.000 0.446 86 L N -0.765 120.435 121.223 -0.038 0.000 2.056 86 L HA -0.145 4.193 4.340 -0.002 0.000 0.207 86 L C 2.519 179.371 176.870 -0.030 0.000 1.078 86 L CA 1.038 55.860 54.840 -0.030 0.000 0.749 86 L CB -0.594 41.449 42.059 -0.027 0.000 0.901 86 L HN 0.239 nan 8.230 nan 0.000 0.433 87 V N -0.051 119.845 119.914 -0.029 0.000 2.295 87 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 87 V C 2.358 178.434 176.094 -0.031 0.000 1.049 87 V CA 1.836 64.119 62.300 -0.028 0.000 1.024 87 V CB -0.525 31.284 31.823 -0.022 0.000 0.648 87 V HN 0.456 nan 8.190 nan 0.000 0.447 88 E N 0.391 120.574 120.200 -0.030 0.000 2.085 88 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 88 E C 2.329 178.915 176.600 -0.023 0.000 0.994 88 E CA 1.336 57.720 56.400 -0.026 0.000 0.801 88 E CB -0.380 29.304 29.700 -0.027 0.000 0.743 88 E HN 0.609 nan 8.360 nan 0.000 0.453 89 A N 1.605 124.412 122.820 -0.023 0.000 1.883 89 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 89 A C 2.407 179.978 177.584 -0.023 0.000 1.186 89 A CA 1.759 53.785 52.037 -0.017 0.000 0.624 89 A CB -0.722 18.269 19.000 -0.015 0.000 0.822 89 A HN 0.299 nan 8.150 nan 0.000 0.444 90 A N -1.243 121.557 122.820 -0.034 0.000 2.178 90 A HA 0.057 4.375 4.320 -0.002 0.000 0.218 90 A C 1.924 179.480 177.584 -0.047 0.000 1.157 90 A CA 1.476 53.485 52.037 -0.047 0.000 0.689 90 A CB -0.501 18.464 19.000 -0.058 0.000 0.787 90 A HN 0.542 nan 8.150 nan 0.000 0.465 91 M N -1.389 118.190 119.600 -0.036 0.000 2.383 91 M HA 0.272 4.750 4.480 -0.002 0.000 0.247 91 M C 1.263 177.551 176.300 -0.019 0.000 1.117 91 M CA 0.047 55.327 55.300 -0.034 0.000 0.995 91 M CB 0.064 32.644 32.600 -0.033 0.000 1.480 91 M HN 0.320 nan 8.290 nan 0.000 0.485 92 M N -0.093 119.499 119.600 -0.012 0.000 2.632 92 M HA 0.052 4.530 4.480 -0.002 0.000 0.256 92 M C 1.180 177.484 176.300 0.007 0.000 1.080 92 M CA 0.960 56.260 55.300 -0.000 0.000 1.084 92 M CB -0.115 32.488 32.600 0.005 0.000 1.439 92 M HN 0.581 nan 8.290 nan 0.000 0.509 93 G N 0.413 109.215 108.800 0.003 0.000 2.144 93 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.218 93 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.218 93 G C 0.139 175.058 174.900 0.031 0.000 0.988 93 G CA -0.115 44.993 45.100 0.014 0.000 0.659 93 G HN 0.700 nan 8.290 nan 0.000 0.522 94 A N -0.013 122.827 122.820 0.034 0.000 2.540 94 A HA 0.489 4.808 4.320 -0.002 0.000 0.239 94 A C 1.179 178.812 177.584 0.082 0.000 1.061 94 A CA 1.252 53.329 52.037 0.067 0.000 0.758 94 A CB 0.221 19.262 19.000 0.069 0.000 0.991 94 A HN 0.521 nan 8.150 nan 0.000 0.502 95 D N 0.670 121.147 120.400 0.129 0.000 2.224 95 D HA -0.035 4.604 4.640 -0.002 0.000 0.205 95 D C 0.030 176.461 176.300 0.218 0.000 0.965 95 D CA 0.981 55.071 54.000 0.150 0.000 0.852 95 D CB 0.134 41.031 40.800 0.162 0.000 0.947 95 D HN 0.574 nan 8.370 nan 0.000 0.494 96 W N 0.247 121.556 121.300 0.016 0.000 2.781 96 W HA 0.465 5.123 4.660 -0.003 0.000 0.333 96 W C -1.377 175.121 176.519 -0.035 0.000 1.047 96 W CA -0.572 56.769 57.345 -0.008 0.000 1.236 96 W CB 1.740 31.190 29.460 -0.016 0.000 1.394 96 W HN -0.403 nan 8.180 nan 0.000 0.466 97 T N 6.577 120.813 114.554 -0.530 0.000 2.841 97 T HA 0.327 4.676 4.350 -0.002 0.000 0.285 97 T C -0.728 173.447 174.700 -0.875 0.000 0.991 97 T CA -0.650 61.151 62.100 -0.498 0.000 0.966 97 T CB 1.111 69.808 68.868 -0.286 0.000 0.962 97 T HN 0.397 nan 8.240 nan 0.000 0.438 98 M N 4.025 123.195 119.600 -0.718 0.000 2.077 98 M HA 0.649 5.128 4.480 -0.002 0.000 0.348 98 M C -0.262 175.859 176.300 -0.299 0.000 1.252 98 M CA -1.002 53.941 55.300 -0.596 0.000 1.096 98 M CB 0.001 32.420 32.600 -0.301 0.000 1.568 98 M HN 0.590 nan 8.290 nan 0.000 0.456 99 A N 4.918 127.576 122.820 -0.271 0.000 2.774 99 A HA 0.704 5.022 4.320 -0.002 0.000 0.326 99 A C 0.546 178.060 177.584 -0.115 0.000 1.478 99 A CA -0.034 51.901 52.037 -0.170 0.000 1.099 99 A CB -0.706 18.192 19.000 -0.170 0.000 1.148 99 A HN 1.104 nan 8.150 nan 0.000 0.519 100 A N 2.880 125.652 122.820 -0.081 0.000 2.564 100 A HA 0.443 4.761 4.320 -0.002 0.000 0.279 100 A C 0.391 177.959 177.584 -0.027 0.000 1.232 100 A CA -0.178 51.832 52.037 -0.045 0.000 0.950 100 A CB -0.156 18.828 19.000 -0.026 0.000 1.138 100 A HN 0.670 nan 8.150 nan 0.000 0.526 101 I N 2.342 122.893 120.570 -0.031 0.000 2.556 101 I HA 0.149 4.317 4.170 -0.002 0.000 0.284 101 I C 0.400 176.510 176.117 -0.012 0.000 1.114 101 I CA -0.035 61.255 61.300 -0.017 0.000 1.418 101 I CB 0.817 38.806 38.000 -0.018 0.000 1.394 101 I HN 0.427 nan 8.210 nan 0.000 0.552 102 I N 3.546 124.114 120.570 -0.004 0.000 2.677 102 I HA 0.849 5.017 4.170 -0.002 0.000 0.305 102 I C 0.662 176.785 176.117 0.010 0.000 0.988 102 I CA -0.322 60.978 61.300 0.001 0.000 1.260 102 I CB 1.134 39.135 38.000 0.002 0.000 1.410 102 I HN 0.752 nan 8.210 nan 0.000 0.523 103 G N 3.031 111.841 108.800 0.016 0.000 2.828 103 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.463 103 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.463 103 G C 0.263 175.195 174.900 0.053 0.000 1.394 103 G CA -0.332 44.786 45.100 0.031 0.000 0.862 103 G HN 0.971 nan 8.290 nan 0.000 0.540 104 C N 0.870 120.224 119.300 0.090 0.000 2.419 104 C HA 0.200 4.658 4.460 -0.002 0.000 0.283 104 C C 3.330 178.450 174.990 0.217 0.000 1.373 104 C CA 1.867 60.997 59.018 0.186 0.000 1.781 104 C CB -1.615 26.297 27.740 0.286 0.000 1.886 104 C HN 1.395 nan 8.230 nan 0.000 0.520 105 A N 0.378 123.254 122.820 0.093 0.000 2.178 105 A HA 0.125 4.443 4.320 -0.002 0.000 0.218 105 A C 2.185 179.798 177.584 0.049 0.000 1.157 105 A CA 1.705 53.766 52.037 0.040 0.000 0.689 105 A CB -0.576 18.422 19.000 -0.003 0.000 0.787 105 A HN 0.587 nan 8.150 nan 0.000 0.465 106 G N -1.112 107.720 108.800 0.053 0.000 2.986 106 G HA2 0.227 4.185 3.960 -0.002 0.000 0.213 106 G HA3 0.227 4.185 3.960 -0.002 0.000 0.213 106 G C 1.280 176.195 174.900 0.026 0.000 1.156 106 G CA 0.217 45.331 45.100 0.024 0.000 0.763 106 G HN 0.391 nan 8.290 nan 0.000 0.547 107 L N 0.135 121.400 121.223 0.070 0.000 2.017 107 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 107 L C 2.915 179.802 176.870 0.028 0.000 1.073 107 L CA 0.996 55.854 54.840 0.030 0.000 0.745 107 L CB -0.286 41.779 42.059 0.009 0.000 0.894 107 L HN 0.017 nan 8.230 nan 0.000 0.432 108 K N 0.309 120.773 120.400 0.108 0.000 2.009 108 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 108 K C 2.183 178.787 176.600 0.007 0.000 1.049 108 K CA 1.775 58.107 56.287 0.074 0.000 0.929 108 K CB -0.562 32.002 32.500 0.107 0.000 0.714 108 K HN 0.309 nan 8.250 nan 0.000 0.440 109 A N 0.714 123.532 122.820 -0.003 0.000 1.930 109 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 109 A C 2.352 179.901 177.584 -0.057 0.000 1.175 109 A CA 2.114 54.132 52.037 -0.032 0.000 0.627 109 A CB -0.838 18.143 19.000 -0.032 0.000 0.815 109 A HN 0.341 nan 8.150 nan 0.000 0.443 110 T N 0.167 114.686 114.554 -0.058 0.000 2.708 110 T HA -0.136 4.212 4.350 -0.002 0.000 0.266 110 T C 1.846 176.487 174.700 -0.098 0.000 1.037 110 T CA 1.545 63.593 62.100 -0.087 0.000 1.146 110 T CB -0.376 68.441 68.868 -0.085 0.000 0.865 110 T HN 0.331 nan 8.240 nan 0.000 0.435 111 L N 1.566 122.738 121.223 -0.085 0.000 2.046 111 L HA 0.081 4.420 4.340 -0.002 0.000 0.208 111 L C 2.583 179.387 176.870 -0.111 0.000 1.077 111 L CA 1.881 56.664 54.840 -0.095 0.000 0.747 111 L CB -1.168 40.843 42.059 -0.080 0.000 0.896 111 L HN 0.218 nan 8.230 nan 0.000 0.432 112 A N -0.247 122.518 122.820 -0.092 0.000 1.865 112 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 112 A C 2.489 179.998 177.584 -0.125 0.000 1.191 112 A CA 2.260 54.237 52.037 -0.100 0.000 0.623 112 A CB -1.352 17.608 19.000 -0.068 0.000 0.826 112 A HN 0.605 nan 8.150 nan 0.000 0.444 113 A N -0.148 122.603 122.820 -0.115 0.000 1.883 113 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 113 A C 2.145 179.642 177.584 -0.144 0.000 1.186 113 A CA 1.637 53.601 52.037 -0.123 0.000 0.624 113 A CB -0.694 18.227 19.000 -0.132 0.000 0.822 113 A HN 0.515 nan 8.150 nan 0.000 0.444 114 I N -0.953 119.526 120.570 -0.151 0.000 2.264 114 I HA -0.282 3.886 4.170 -0.002 0.000 0.248 114 I C 2.624 178.612 176.117 -0.215 0.000 1.111 114 I CA 1.429 62.640 61.300 -0.150 0.000 1.382 114 I CB -0.298 37.625 38.000 -0.128 0.000 1.060 114 I HN 0.297 nan 8.210 nan 0.000 0.418 115 R N 0.465 120.768 120.500 -0.327 0.000 2.285 115 R HA -0.085 4.253 4.340 -0.002 0.000 0.213 115 R C 1.772 177.722 176.300 -0.582 0.000 1.068 115 R CA 0.529 56.182 56.100 -0.744 0.000 1.004 115 R CB -0.013 29.940 30.300 -0.579 0.000 0.873 115 R HN 0.179 nan 8.270 nan 0.000 0.467 116 K N -0.436 119.811 120.400 -0.255 0.000 2.486 116 K HA 0.046 4.365 4.320 -0.002 0.000 0.194 116 K C 1.128 177.699 176.600 -0.048 0.000 1.033 116 K CA 0.807 57.021 56.287 -0.121 0.000 1.004 116 K CB 0.300 32.754 32.500 -0.078 0.000 0.798 116 K HN 0.383 nan 8.250 nan 0.000 0.495 117 G N 1.896 110.668 108.800 -0.047 0.000 2.175 117 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.265 117 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.265 117 G C 0.594 175.518 174.900 0.040 0.000 0.979 117 G CA 0.984 46.112 45.100 0.046 0.000 0.663 117 G HN 0.216 nan 8.290 nan 0.000 0.533 118 K N -0.127 120.282 120.400 0.016 0.000 2.879 118 K HA 0.513 4.832 4.320 -0.002 0.000 0.287 118 K C 0.657 177.276 176.600 0.032 0.000 0.988 118 K CA 0.196 56.509 56.287 0.044 0.000 1.528 118 K CB -0.777 31.753 32.500 0.049 0.000 2.046 118 K HN 0.118 nan 8.250 nan 0.000 0.785 119 T N 1.515 116.094 114.554 0.041 0.000 2.794 119 T HA 0.463 4.812 4.350 -0.002 0.000 0.280 119 T C -0.598 173.983 174.700 -0.199 0.000 0.987 119 T CA -0.625 61.477 62.100 0.003 0.000 0.993 119 T CB 1.147 70.133 68.868 0.197 0.000 0.939 119 T HN 0.042 nan 8.240 nan 0.000 0.449 120 V N 2.556 122.312 119.914 -0.264 0.000 2.483 120 V HA 0.677 4.795 4.120 -0.002 0.000 0.297 120 V C -0.013 175.828 176.094 -0.422 0.000 1.027 120 V CA -1.125 60.945 62.300 -0.385 0.000 0.855 120 V CB 1.580 33.247 31.823 -0.261 0.000 0.995 120 V HN 1.064 nan 8.190 nan 0.000 0.424 121 A N 5.404 127.860 122.820 -0.605 0.000 2.279 121 A HA 0.720 5.039 4.320 -0.002 0.000 0.306 121 A C -0.731 176.665 177.584 -0.314 0.000 1.300 121 A CA -0.300 51.485 52.037 -0.419 0.000 0.925 121 A CB 0.369 19.102 19.000 -0.445 0.000 1.152 121 A HN 0.790 nan 8.150 nan 0.000 0.544 122 L N 3.335 124.426 121.223 -0.221 0.000 2.265 122 L HA 0.628 4.966 4.340 -0.002 0.000 0.288 122 L C 0.789 177.600 176.870 -0.099 0.000 1.058 122 L CA 0.689 55.430 54.840 -0.165 0.000 0.809 122 L CB 1.288 43.251 42.059 -0.161 0.000 1.179 122 L HN 0.714 nan 8.230 nan 0.000 0.429 123 A N 4.025 126.796 122.820 -0.082 0.000 2.074 123 A HA 0.141 4.460 4.320 -0.002 0.000 0.200 123 A C 0.869 178.438 177.584 -0.026 0.000 1.335 123 A CA -0.118 51.898 52.037 -0.036 0.000 0.922 123 A CB -0.278 18.702 19.000 -0.033 0.000 0.972 123 A HN 0.732 nan 8.150 nan 0.000 0.475 124 N N 1.031 119.704 118.700 -0.045 0.000 2.411 124 N HA -0.019 4.719 4.740 -0.002 0.000 0.261 124 N C 0.378 175.872 175.510 -0.028 0.000 1.248 124 N CA 0.403 53.432 53.050 -0.034 0.000 0.885 124 N CB 0.665 39.125 38.487 -0.045 0.000 1.062 124 N HN 0.380 nan 8.380 nan 0.000 0.471 125 K N 3.056 123.451 120.400 -0.008 0.000 2.137 125 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 125 K C 1.222 177.813 176.600 -0.014 0.000 1.052 125 K CA 0.883 57.172 56.287 0.003 0.000 0.961 125 K CB 0.144 32.660 32.500 0.025 0.000 0.741 125 K HN 0.499 nan 8.250 nan 0.000 0.452 126 E N 1.097 121.288 120.200 -0.015 0.000 2.160 126 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 126 E C 1.909 178.471 176.600 -0.064 0.000 0.991 126 E CA 1.151 57.537 56.400 -0.024 0.000 0.810 126 E CB -0.257 29.441 29.700 -0.004 0.000 0.742 126 E HN 0.085 nan 8.360 nan 0.000 0.466 127 S N -0.023 115.632 115.700 -0.075 0.000 2.380 127 S HA -0.150 4.319 4.470 -0.002 0.000 0.229 127 S C 1.692 176.198 174.600 -0.155 0.000 1.043 127 S CA 1.151 59.283 58.200 -0.113 0.000 1.038 127 S CB -0.131 63.002 63.200 -0.110 0.000 0.872 127 S HN 0.229 nan 8.310 nan 0.000 0.456 128 L N 0.012 121.151 121.223 -0.139 0.000 2.556 128 L HA 0.177 4.516 4.340 -0.002 0.000 0.226 128 L C 1.833 178.634 176.870 -0.114 0.000 1.089 128 L CA 0.128 54.857 54.840 -0.184 0.000 0.864 128 L CB -0.030 41.942 42.059 -0.144 0.000 1.067 128 L HN 0.156 nan 8.230 nan 0.000 0.477 129 V N -1.088 118.795 119.914 -0.051 0.000 2.446 129 V HA -0.096 4.022 4.120 -0.002 0.000 0.244 129 V C 2.224 178.306 176.094 -0.021 0.000 1.039 129 V CA 1.798 64.100 62.300 0.003 0.000 1.045 129 V CB 0.306 32.137 31.823 0.013 0.000 0.681 129 V HN 0.305 nan 8.190 nan 0.000 0.459 130 S N -0.253 115.413 115.700 -0.057 0.000 2.475 130 S HA 0.311 4.780 4.470 -0.002 0.000 0.224 130 S C 1.483 176.013 174.600 -0.118 0.000 1.042 130 S CA 0.681 58.842 58.200 -0.065 0.000 0.935 130 S CB 0.420 63.589 63.200 -0.051 0.000 0.801 130 S HN 0.538 nan 8.310 nan 0.000 0.509 131 A N 1.059 123.779 122.820 -0.165 0.000 2.676 131 A HA 0.654 4.973 4.320 -0.002 0.000 0.297 131 A C 1.588 179.004 177.584 -0.281 0.000 1.132 131 A CA 0.227 52.143 52.037 -0.202 0.000 0.972 131 A CB -0.547 18.333 19.000 -0.201 0.000 1.197 131 A HN 0.359 nan 8.150 nan 0.000 0.524 132 G N 0.984 109.518 108.800 -0.442 0.000 2.553 132 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.218 132 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.218 132 G C 1.551 176.073 174.900 -0.631 0.000 1.195 132 G CA 1.462 46.038 45.100 -0.872 0.000 0.779 132 G HN 0.771 nan 8.290 nan 0.000 0.577 133 G N 0.772 109.319 108.800 -0.422 0.000 2.476 133 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.218 133 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.218 133 G C 1.865 176.698 174.900 -0.112 0.000 1.164 133 G CA 1.003 46.030 45.100 -0.121 0.000 0.768 133 G HN 0.442 nan 8.290 nan 0.000 0.560 134 L N -0.170 120.974 121.223 -0.131 0.000 2.046 134 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 134 L C 3.139 179.948 176.870 -0.103 0.000 1.077 134 L CA 0.801 55.579 54.840 -0.104 0.000 0.747 134 L CB -0.380 41.609 42.059 -0.116 0.000 0.896 134 L HN 0.155 nan 8.230 nan 0.000 0.432 135 M N -0.558 118.957 119.600 -0.141 0.000 2.099 135 M HA -0.153 4.325 4.480 -0.002 0.000 0.262 135 M C 2.414 178.651 176.300 -0.104 0.000 1.067 135 M CA 1.608 56.831 55.300 -0.128 0.000 1.124 135 M CB -0.767 31.735 32.600 -0.162 0.000 1.353 135 M HN 0.164 nan 8.290 nan 0.000 0.410 136 I N 0.574 121.074 120.570 -0.116 0.000 2.286 136 I HA -0.253 3.915 4.170 -0.002 0.000 0.248 136 I C 1.874 177.962 176.117 -0.048 0.000 1.115 136 I CA 1.371 62.622 61.300 -0.082 0.000 1.392 136 I CB -1.536 36.423 38.000 -0.068 0.000 1.065 136 I HN 0.233 nan 8.210 nan 0.000 0.418 137 D N 1.090 121.465 120.400 -0.043 0.000 2.117 137 D HA -0.080 4.558 4.640 -0.002 0.000 0.198 137 D C 2.308 178.607 176.300 -0.001 0.000 0.982 137 D CA 1.481 55.466 54.000 -0.024 0.000 0.828 137 D CB 0.000 40.785 40.800 -0.025 0.000 0.967 137 D HN 0.280 nan 8.370 nan 0.000 0.464 138 A N 0.627 123.451 122.820 0.008 0.000 1.902 138 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 138 A C 2.536 180.193 177.584 0.122 0.000 1.181 138 A CA 1.246 53.332 52.037 0.082 0.000 0.623 138 A CB -0.794 18.218 19.000 0.020 0.000 0.818 138 A HN 0.141 nan 8.150 nan 0.000 0.443 139 V N 0.057 119.989 119.914 0.030 0.000 2.287 139 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 139 V C 2.679 178.792 176.094 0.032 0.000 1.053 139 V CA 2.389 64.701 62.300 0.020 0.000 1.027 139 V CB -0.783 31.023 31.823 -0.030 0.000 0.646 139 V HN 0.681 nan 8.190 nan 0.000 0.447 140 R N -0.064 120.441 120.500 0.008 0.000 2.096 140 R HA -0.217 4.122 4.340 -0.002 0.000 0.235 140 R C 2.365 178.647 176.300 -0.031 0.000 1.127 140 R CA 2.003 58.098 56.100 -0.009 0.000 0.968 140 R CB -0.224 30.065 30.300 -0.019 0.000 0.861 140 R HN 0.691 nan 8.270 nan 0.000 0.440 141 E N -0.734 119.437 120.200 -0.049 0.000 2.150 141 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 141 E C 0.572 176.970 176.600 -0.338 0.000 0.985 141 E CA 1.297 57.579 56.400 -0.196 0.000 0.814 141 E CB 0.127 29.669 29.700 -0.264 0.000 0.752 141 E HN 0.564 nan 8.360 nan 0.000 0.466 142 H N -1.648 117.411 119.070 -0.018 0.000 2.594 142 H HA 0.318 4.873 4.556 -0.002 0.000 0.279 142 H C 0.644 175.969 175.328 -0.005 0.000 1.042 142 H CA 0.396 56.436 56.048 -0.012 0.000 1.177 142 H CB 1.329 31.081 29.762 -0.017 0.000 1.524 142 H HN 0.274 nan 8.280 nan 0.000 0.537 143 G N 1.632 110.472 108.800 0.068 0.000 2.305 143 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.287 143 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.287 143 G C 0.207 175.147 174.900 0.068 0.000 1.036 143 G CA 0.587 45.720 45.100 0.055 0.000 0.887 143 G HN 0.386 nan 8.290 nan 0.000 0.505 144 T N 0.794 115.385 114.554 0.061 0.000 2.918 144 T HA 0.445 4.794 4.350 -0.002 0.000 0.302 144 T C 0.769 175.476 174.700 0.011 0.000 1.045 144 T CA 0.601 62.718 62.100 0.029 0.000 1.114 144 T CB 1.157 70.022 68.868 -0.005 0.000 0.965 144 T HN 0.209 nan 8.240 nan 0.000 0.540 145 T N 3.959 118.514 114.554 0.001 0.000 2.811 145 T HA 0.342 4.691 4.350 -0.002 0.000 0.309 145 T C -0.286 174.331 174.700 -0.137 0.000 1.005 145 T CA -0.517 61.558 62.100 -0.041 0.000 0.955 145 T CB -0.031 68.853 68.868 0.027 0.000 0.970 145 T HN 0.259 nan 8.240 nan 0.000 0.496 146 L N 5.949 127.076 121.223 -0.159 0.000 2.257 146 L HA 0.543 4.881 4.340 -0.002 0.000 0.290 146 L C -1.024 175.663 176.870 -0.306 0.000 1.044 146 L CA -0.332 54.386 54.840 -0.205 0.000 0.810 146 L CB 0.398 42.360 42.059 -0.162 0.000 1.193 146 L HN 0.550 nan 8.230 nan 0.000 0.425 147 L N 8.019 129.020 121.223 -0.371 0.000 2.319 147 L HA 0.547 4.886 4.340 -0.002 0.000 0.281 147 L C -2.177 174.491 176.870 -0.335 0.000 1.005 147 L CA -1.789 52.731 54.840 -0.533 0.000 0.828 147 L CB 1.717 43.471 42.059 -0.508 0.000 1.227 147 L HN 0.482 nan 8.230 nan 0.000 0.415 148 P HA 0.074 nan 4.420 nan 0.000 0.276 148 P C 0.398 177.680 177.300 -0.029 0.000 1.235 148 P CA -0.237 62.803 63.100 -0.099 0.000 0.772 148 P CB 2.269 33.977 31.700 0.014 0.000 0.871 149 V N 1.839 121.758 119.914 0.007 0.000 2.685 149 V HA -0.014 4.105 4.120 -0.002 0.000 0.244 149 V C 0.739 176.858 176.094 0.041 0.000 1.054 149 V CA 1.107 63.426 62.300 0.031 0.000 1.076 149 V CB -0.797 31.034 31.823 0.014 0.000 0.725 149 V HN 0.478 nan 8.190 nan 0.000 0.467 150 D N 0.759 121.193 120.400 0.056 0.000 2.472 150 D HA 0.063 4.701 4.640 -0.002 0.000 0.237 150 D C 1.407 177.681 176.300 -0.042 0.000 1.141 150 D CA 0.450 54.448 54.000 -0.004 0.000 0.875 150 D CB 1.252 42.037 40.800 -0.026 0.000 1.192 150 D HN 0.056 nan 8.370 nan 0.000 0.450 151 S N 2.082 117.722 115.700 -0.099 0.000 2.393 151 S HA -0.283 4.186 4.470 -0.002 0.000 0.235 151 S C 1.634 176.196 174.600 -0.063 0.000 1.061 151 S CA 1.675 59.789 58.200 -0.144 0.000 1.129 151 S CB -0.172 62.873 63.200 -0.258 0.000 1.011 151 S HN 0.534 nan 8.310 nan 0.000 0.436 152 E N 0.404 120.548 120.200 -0.093 0.000 2.031 152 E HA -0.112 4.236 4.350 -0.002 0.000 0.193 152 E C 1.934 178.600 176.600 0.110 0.000 0.994 152 E CA 1.519 57.913 56.400 -0.010 0.000 0.800 152 E CB -0.430 29.217 29.700 -0.087 0.000 0.752 152 E HN 0.723 nan 8.360 nan 0.000 0.447 153 H N -0.149 119.036 119.070 0.193 0.000 2.387 153 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 153 H C 2.015 177.536 175.328 0.322 0.000 1.090 153 H CA 1.019 57.257 56.048 0.316 0.000 1.332 153 H CB 0.013 29.905 29.762 0.217 0.000 1.386 153 H HN 0.110 nan 8.280 nan 0.000 0.516 154 N N 1.008 119.868 118.700 0.268 0.000 2.244 154 N HA -0.115 4.624 4.740 -0.002 0.000 0.183 154 N C 2.002 177.604 175.510 0.153 0.000 1.016 154 N CA 0.922 54.066 53.050 0.156 0.000 0.866 154 N CB 0.032 38.542 38.487 0.039 0.000 0.980 154 N HN 0.358 nan 8.380 nan 0.000 0.430 155 A N 1.595 124.513 122.820 0.162 0.000 1.877 155 A HA -0.061 4.257 4.320 -0.002 0.000 0.216 155 A C 2.348 180.029 177.584 0.162 0.000 1.186 155 A CA 0.884 53.020 52.037 0.166 0.000 0.620 155 A CB -0.678 18.442 19.000 0.201 0.000 0.822 155 A HN 0.316 nan 8.150 nan 0.000 0.443 156 I N -1.815 118.845 120.570 0.149 0.000 2.163 156 I HA -0.272 3.896 4.170 -0.002 0.000 0.243 156 I C 2.382 178.508 176.117 0.016 0.000 1.085 156 I CA 1.835 63.117 61.300 -0.030 0.000 1.347 156 I CB -0.417 37.403 38.000 -0.301 0.000 1.044 156 I HN 0.435 nan 8.210 nan 0.000 0.408 157 F N 1.730 121.757 119.950 0.128 0.000 2.126 157 F HA -0.278 4.248 4.527 -0.002 0.000 0.299 157 F C 2.610 178.615 175.800 0.342 0.000 1.096 157 F CA 1.787 59.997 58.000 0.350 0.000 1.255 157 F CB -0.379 38.843 39.000 0.370 0.000 0.997 157 F HN 0.072 nan 8.300 nan 0.000 0.479 158 Q N -1.399 118.667 119.800 0.442 0.000 2.364 158 Q HA -0.159 4.179 4.340 -0.002 0.000 0.207 158 Q C 1.713 177.852 176.000 0.231 0.000 0.970 158 Q CA 1.273 57.287 55.803 0.352 0.000 0.888 158 Q CB -0.242 28.604 28.738 0.180 0.000 0.951 158 Q HN 0.441 nan 8.270 nan 0.000 0.469 159 C N -0.641 118.754 119.300 0.158 0.000 3.183 159 C HA 0.283 4.742 4.460 -0.002 0.000 0.285 159 C C 0.305 175.354 174.990 0.099 0.000 1.313 159 C CA -0.923 58.170 59.018 0.125 0.000 1.711 159 C CB -0.794 27.014 27.740 0.113 0.000 2.135 159 C HN 0.260 nan 8.230 nan 0.000 0.651 160 F N 4.233 124.033 119.950 -0.250 0.000 2.385 160 F HA 0.425 4.951 4.527 -0.003 0.000 0.336 160 F C -1.999 173.428 175.800 -0.621 0.000 1.100 160 F CA -2.444 55.276 58.000 -0.466 0.000 1.116 160 F CB 0.989 39.651 39.000 -0.564 0.000 1.166 160 F HN -0.037 nan 8.300 nan 0.000 0.511 161 P HA 0.060 nan 4.420 nan 0.000 0.256 161 P C -1.007 175.971 177.300 -0.538 0.000 1.689 161 P CA -0.124 62.650 63.100 -0.543 0.000 1.124 161 P CB -0.173 31.323 31.700 -0.341 0.000 1.766 162 H N 2.640 121.641 119.070 -0.114 0.000 2.964 162 H HA -0.012 4.542 4.556 -0.003 0.000 0.328 162 H C 1.121 176.328 175.328 -0.202 0.000 1.030 162 H CA 0.705 56.683 56.048 -0.117 0.000 1.445 162 H CB -0.039 29.506 29.762 -0.361 0.000 1.449 162 H HN 0.679 nan 8.280 nan 0.000 0.581 163 H N 0.359 119.526 119.070 0.162 0.000 3.642 163 H HA -0.149 4.406 4.556 -0.002 0.000 0.185 163 H C -0.162 175.110 175.328 -0.092 0.000 0.992 163 H CA 0.502 56.583 56.048 0.054 0.000 1.216 163 H CB -0.760 29.051 29.762 0.082 0.000 1.055 163 H HN 0.575 nan 8.280 nan 0.000 0.351 164 N N 0.299 118.926 118.700 -0.123 0.000 2.636 164 N HA 0.061 4.799 4.740 -0.002 0.000 0.287 164 N C 1.066 176.267 175.510 -0.515 0.000 1.817 164 N CA 0.229 52.995 53.050 -0.474 0.000 0.842 164 N CB 0.590 38.567 38.487 -0.851 0.000 1.353 164 N HN 0.497 nan 8.380 nan 0.000 0.500 165 R N -0.689 119.651 120.500 -0.266 0.000 2.249 165 R HA -0.023 4.315 4.340 -0.002 0.000 0.230 165 R C 0.068 176.230 176.300 -0.231 0.000 1.121 165 R CA 1.161 57.123 56.100 -0.231 0.000 0.997 165 R CB -0.041 30.328 30.300 0.116 0.000 0.867 165 R HN -0.093 nan 8.270 nan 0.000 0.465 166 D N 0.131 120.397 120.400 -0.222 0.000 2.371 166 D HA -0.094 4.545 4.640 -0.002 0.000 0.221 166 D C 0.763 177.050 176.300 -0.022 0.000 0.986 166 D CA 0.714 54.645 54.000 -0.115 0.000 0.899 166 D CB -0.029 40.724 40.800 -0.078 0.000 0.902 166 D HN 0.321 nan 8.370 nan 0.000 0.530 167 Y N 0.470 120.638 120.300 -0.219 0.000 2.561 167 Y HA 0.042 4.590 4.550 -0.003 0.000 0.291 167 Y C 0.993 176.664 175.900 -0.381 0.000 1.141 167 Y CA -0.472 57.490 58.100 -0.230 0.000 1.303 167 Y CB -0.442 37.904 38.460 -0.190 0.000 1.015 167 Y HN -0.257 nan 8.280 nan 0.000 0.547 168 V N 1.649 121.379 119.914 -0.307 0.000 2.530 168 V HA 0.123 4.241 4.120 -0.002 0.000 0.282 168 V C 1.314 177.278 176.094 -0.218 0.000 1.048 168 V CA -0.190 61.868 62.300 -0.403 0.000 0.997 168 V CB 1.679 33.248 31.823 -0.423 0.000 0.987 168 V HN 0.166 nan 8.190 nan 0.000 0.477 169 R N 4.209 124.592 120.500 -0.195 0.000 2.105 169 R HA 0.215 4.553 4.340 -0.002 0.000 0.214 169 R C 0.604 176.830 176.300 -0.123 0.000 1.091 169 R CA 0.411 56.442 56.100 -0.115 0.000 1.007 169 R CB 0.402 30.656 30.300 -0.077 0.000 0.912 169 R HN 0.835 nan 8.270 nan 0.000 0.450 170 R N -0.477 119.930 120.500 -0.156 0.000 2.663 170 R HA 0.378 4.717 4.340 -0.002 0.000 0.267 170 R C -1.492 174.685 176.300 -0.204 0.000 1.038 170 R CA -0.781 55.220 56.100 -0.164 0.000 0.886 170 R CB 0.971 31.218 30.300 -0.088 0.000 1.249 170 R HN -0.032 nan 8.270 nan 0.000 0.463 171 I N 3.030 123.432 120.570 -0.281 0.000 2.378 171 I HA 0.392 4.560 4.170 -0.002 0.000 0.291 171 I C -0.402 175.680 176.117 -0.059 0.000 0.992 171 I CA -1.044 60.111 61.300 -0.243 0.000 1.154 171 I CB 1.912 39.627 38.000 -0.476 0.000 1.315 171 I HN 0.481 nan 8.210 nan 0.000 0.448 172 I N 7.392 127.966 120.570 0.007 0.000 2.328 172 I HA 0.356 4.525 4.170 -0.002 0.000 0.287 172 I C -0.184 176.006 176.117 0.122 0.000 1.012 172 I CA -0.402 60.941 61.300 0.072 0.000 1.195 172 I CB 1.053 39.072 38.000 0.033 0.000 1.350 172 I HN 0.357 nan 8.210 nan 0.000 0.464 173 I N 6.333 127.012 120.570 0.181 0.000 2.301 173 I HA 0.139 4.308 4.170 -0.002 0.000 0.292 173 I C 0.831 177.035 176.117 0.146 0.000 1.046 173 I CA -0.342 61.067 61.300 0.182 0.000 1.282 173 I CB 0.969 39.098 38.000 0.216 0.000 1.409 173 I HN 0.584 nan 8.210 nan 0.000 0.484 174 T N 3.275 117.919 114.554 0.149 0.000 2.899 174 T HA 0.684 5.033 4.350 -0.002 0.000 0.295 174 T C -0.110 174.665 174.700 0.125 0.000 1.033 174 T CA -0.749 61.455 62.100 0.172 0.000 1.084 174 T CB 1.743 70.755 68.868 0.240 0.000 0.979 174 T HN 0.688 nan 8.240 nan 0.000 0.532 175 A N 1.432 124.314 122.820 0.104 0.000 2.427 175 A HA 0.622 4.941 4.320 -0.002 0.000 0.298 175 A C 1.037 178.613 177.584 -0.015 0.000 1.036 175 A CA -0.338 51.710 52.037 0.019 0.000 0.701 175 A CB 1.345 20.325 19.000 -0.033 0.000 1.250 175 A HN 1.108 nan 8.150 nan 0.000 0.412 176 S N 1.411 117.075 115.700 -0.061 0.000 2.399 176 S HA 0.255 4.724 4.470 -0.002 0.000 0.231 176 S C 1.557 176.082 174.600 -0.125 0.000 1.022 176 S CA 1.574 59.710 58.200 -0.106 0.000 0.983 176 S CB -0.157 62.976 63.200 -0.112 0.000 0.803 176 S HN 2.745 nan 8.310 nan 0.000 0.480 177 G N 0.454 109.158 108.800 -0.160 0.000 2.194 177 G HA2 0.258 4.216 3.960 -0.002 0.000 0.236 177 G HA3 0.258 4.216 3.960 -0.002 0.000 0.236 177 G C 1.095 175.836 174.900 -0.265 0.000 0.987 177 G CA 0.211 45.170 45.100 -0.235 0.000 0.635 177 G HN 1.893 nan 8.290 nan 0.000 0.520 178 G N -0.082 108.599 108.800 -0.199 0.000 2.828 178 G HA2 0.164 4.122 3.960 -0.002 0.000 0.463 178 G HA3 0.164 4.122 3.960 -0.002 0.000 0.463 178 G C -0.642 174.126 174.900 -0.220 0.000 1.394 178 G CA 0.350 45.329 45.100 -0.203 0.000 0.862 178 G HN 0.908 nan 8.290 nan 0.000 0.540 179 P HA 0.063 nan 4.420 nan 0.000 0.223 179 P C 0.787 177.858 177.300 -0.381 0.000 1.151 179 P CA 1.282 64.091 63.100 -0.485 0.000 0.787 179 P CB -0.011 31.211 31.700 -0.797 0.000 0.788 180 F N -0.149 119.833 119.950 0.054 0.000 2.837 180 F HA 0.404 4.929 4.527 -0.002 0.000 0.298 180 F C 2.143 178.083 175.800 0.234 0.000 1.161 180 F CA -1.224 56.845 58.000 0.116 0.000 1.353 180 F CB -0.846 38.229 39.000 0.124 0.000 0.951 180 F HN -0.206 nan 8.300 nan 0.000 0.508 181 R N 0.825 121.460 120.500 0.224 0.000 2.105 181 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 181 R C 1.435 177.871 176.300 0.227 0.000 1.135 181 R CA 2.107 58.316 56.100 0.181 0.000 0.967 181 R CB -0.186 30.130 30.300 0.027 0.000 0.861 181 R HN 0.344 nan 8.270 nan 0.000 0.442 182 T N -2.403 112.258 114.554 0.177 0.000 3.174 182 T HA 0.209 4.558 4.350 -0.002 0.000 0.269 182 T C -0.082 174.692 174.700 0.124 0.000 1.017 182 T CA -0.522 61.657 62.100 0.131 0.000 0.899 182 T CB 0.615 69.533 68.868 0.083 0.000 1.077 182 T HN -0.060 nan 8.240 nan 0.000 0.552 183 T N 3.383 118.039 114.554 0.169 0.000 2.845 183 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 183 T C 0.517 175.231 174.700 0.023 0.000 0.980 183 T CA -0.576 61.578 62.100 0.089 0.000 1.071 183 T CB 1.366 70.285 68.868 0.085 0.000 0.941 183 T HN 0.576 nan 8.240 nan 0.000 0.487 184 S N 2.972 118.660 115.700 -0.019 0.000 2.593 184 S HA 0.268 4.737 4.470 -0.002 0.000 0.269 184 S C 1.503 176.055 174.600 -0.081 0.000 1.334 184 S CA -0.862 57.313 58.200 -0.042 0.000 1.015 184 S CB 0.325 63.506 63.200 -0.032 0.000 0.912 184 S HN 0.614 nan 8.310 nan 0.000 0.541 185 L N 1.304 122.474 121.223 -0.088 0.000 2.079 185 L HA -0.127 4.211 4.340 -0.002 0.000 0.210 185 L C 2.989 179.816 176.870 -0.072 0.000 1.081 185 L CA 1.599 56.381 54.840 -0.096 0.000 0.752 185 L CB -1.030 40.975 42.059 -0.090 0.000 0.896 185 L HN 0.966 nan 8.230 nan 0.000 0.433 186 A N -0.447 122.337 122.820 -0.058 0.000 1.902 186 A HA -0.269 4.049 4.320 -0.002 0.000 0.217 186 A C 2.281 179.827 177.584 -0.063 0.000 1.181 186 A CA 1.966 53.974 52.037 -0.048 0.000 0.623 186 A CB -0.459 18.520 19.000 -0.036 0.000 0.818 186 A HN 0.478 nan 8.150 nan 0.000 0.443 187 E N -0.800 119.350 120.200 -0.085 0.000 2.107 187 E HA -0.097 4.251 4.350 -0.002 0.000 0.191 187 E C 2.047 178.530 176.600 -0.195 0.000 0.982 187 E CA 0.808 57.137 56.400 -0.119 0.000 0.809 187 E CB -0.157 29.471 29.700 -0.119 0.000 0.756 187 E HN 0.651 nan 8.360 nan 0.000 0.459 188 M N 0.229 119.700 119.600 -0.215 0.000 2.159 188 M HA -0.142 4.336 4.480 -0.002 0.000 0.263 188 M C 2.417 178.663 176.300 -0.090 0.000 1.063 188 M CA 1.290 56.421 55.300 -0.280 0.000 1.110 188 M CB -0.204 32.327 32.600 -0.115 0.000 1.374 188 M HN 0.163 nan 8.290 nan 0.000 0.411 189 A N 0.313 123.113 122.820 -0.032 0.000 2.024 189 A HA -0.162 4.156 4.320 -0.002 0.000 0.220 189 A C 2.153 179.752 177.584 0.025 0.000 1.164 189 A CA 2.173 54.221 52.037 0.018 0.000 0.643 189 A CB -1.048 17.951 19.000 -0.003 0.000 0.806 189 A HN 0.616 nan 8.150 nan 0.000 0.451 190 T N -3.243 111.294 114.554 -0.029 0.000 3.086 190 T HA 0.294 4.643 4.350 -0.002 0.000 0.250 190 T C 0.389 175.076 174.700 -0.023 0.000 1.074 190 T CA 0.184 62.276 62.100 -0.014 0.000 0.988 190 T CB -0.587 68.260 68.868 -0.034 0.000 0.988 190 T HN -0.008 nan 8.240 nan 0.000 0.530 191 V N 4.187 124.038 119.914 -0.105 0.000 2.617 191 V HA 0.238 4.356 4.120 -0.002 0.000 0.304 191 V C 1.220 177.402 176.094 0.147 0.000 1.040 191 V CA 0.235 62.446 62.300 -0.149 0.000 1.149 191 V CB -0.005 31.444 31.823 -0.623 0.000 0.914 191 V HN 0.757 nan 8.190 nan 0.000 0.487 192 T N 3.332 117.961 114.554 0.126 0.000 2.934 192 T HA 0.406 4.754 4.350 -0.002 0.000 0.283 192 T C -1.842 172.933 174.700 0.125 0.000 1.005 192 T CA -2.106 60.067 62.100 0.121 0.000 1.041 192 T CB 1.815 70.700 68.868 0.028 0.000 1.042 192 T HN 0.387 nan 8.240 nan 0.000 0.505 193 P HA -0.051 nan 4.420 nan 0.000 0.218 193 P C 1.118 178.408 177.300 -0.017 0.000 1.148 193 P CA 0.956 63.888 63.100 -0.281 0.000 0.822 193 P CB 0.073 31.456 31.700 -0.529 0.000 0.784 194 E N -0.976 119.213 120.200 -0.018 0.000 2.110 194 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 194 E C 2.195 178.832 176.600 0.062 0.000 0.988 194 E CA 0.896 57.306 56.400 0.017 0.000 0.804 194 E CB -0.445 29.256 29.700 0.002 0.000 0.745 194 E HN 0.091 nan 8.360 nan 0.000 0.458 195 R N 0.147 120.700 120.500 0.088 0.000 2.075 195 R HA 0.085 4.424 4.340 -0.002 0.000 0.226 195 R C 2.131 178.539 176.300 0.179 0.000 1.114 195 R CA 1.070 57.242 56.100 0.119 0.000 0.972 195 R CB -0.204 30.168 30.300 0.119 0.000 0.869 195 R HN 0.219 nan 8.270 nan 0.000 0.437 196 A N 0.828 123.800 122.820 0.253 0.000 1.940 196 A HA -0.139 4.179 4.320 -0.002 0.000 0.219 196 A C 2.070 179.763 177.584 0.182 0.000 1.176 196 A CA 1.839 54.057 52.037 0.301 0.000 0.631 196 A CB -0.583 18.713 19.000 0.493 0.000 0.814 196 A HN 0.318 nan 8.150 nan 0.000 0.446 197 V N -3.004 117.010 119.914 0.167 0.000 3.461 197 V HA 0.036 4.154 4.120 -0.002 0.000 0.267 197 V C 0.418 176.621 176.094 0.182 0.000 1.186 197 V CA 0.091 62.472 62.300 0.135 0.000 1.154 197 V CB -0.851 31.040 31.823 0.114 0.000 0.802 197 V HN 0.435 nan 8.190 nan 0.000 0.474 198 Q N 3.185 123.070 119.800 0.142 0.000 2.274 198 Q HA 0.226 4.565 4.340 -0.002 0.000 0.280 198 Q C -0.121 175.972 176.000 0.155 0.000 1.047 198 Q CA 0.748 56.625 55.803 0.124 0.000 0.907 198 Q CB 0.305 29.073 28.738 0.050 0.000 1.171 198 Q HN 0.932 nan 8.270 nan 0.000 0.381 199 H N 0.672 119.725 119.070 -0.027 0.000 3.016 199 H HA 0.577 5.133 4.556 -0.001 0.000 0.362 199 H C -2.202 173.106 175.328 -0.032 0.000 1.233 199 H CA -2.012 54.013 56.048 -0.039 0.000 1.124 199 H CB -0.615 29.125 29.762 -0.036 0.000 1.850 199 H HN 0.300 nan 8.280 nan 0.000 0.549 205 G N 0.712 109.420 108.800 -0.152 0.000 2.444 205 G HA2 0.528 4.487 3.960 -0.002 0.000 0.268 205 G HA3 0.528 4.487 3.960 -0.002 0.000 0.268 205 G C 0.655 175.501 174.900 -0.091 0.000 1.203 205 G CA 0.073 45.118 45.100 -0.090 0.000 0.835 205 G HN 1.032 nan 8.290 nan 0.000 0.543 206 A N 2.041 124.840 122.820 -0.035 0.000 1.883 206 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 206 A C 2.296 179.902 177.584 0.036 0.000 1.186 206 A CA 2.311 54.352 52.037 0.008 0.000 0.624 206 A CB -0.431 18.590 19.000 0.035 0.000 0.822 206 A HN 0.644 nan 8.150 nan 0.000 0.444 207 K N 0.424 120.843 120.400 0.032 0.000 2.032 207 K HA -0.089 4.230 4.320 -0.002 0.000 0.209 207 K C 1.587 178.205 176.600 0.030 0.000 1.048 207 K CA 1.982 58.297 56.287 0.047 0.000 0.927 207 K CB -0.688 31.831 32.500 0.033 0.000 0.712 207 K HN 0.506 nan 8.250 nan 0.000 0.441 208 I N 0.457 121.023 120.570 -0.006 0.000 2.361 208 I HA -0.265 3.904 4.170 -0.002 0.000 0.251 208 I C 1.954 178.054 176.117 -0.028 0.000 1.133 208 I CA 1.271 62.556 61.300 -0.025 0.000 1.413 208 I CB -0.245 37.721 38.000 -0.056 0.000 1.073 208 I HN 0.146 nan 8.210 nan 0.000 0.424 209 S N 0.661 116.341 115.700 -0.033 0.000 2.371 209 S HA -0.044 4.424 4.470 -0.002 0.000 0.224 209 S C 1.970 176.604 174.600 0.056 0.000 1.029 209 S CA 0.872 59.058 58.200 -0.022 0.000 0.978 209 S CB -0.041 63.141 63.200 -0.031 0.000 0.833 209 S HN 0.267 nan 8.310 nan 0.000 0.466 210 I N 2.249 122.892 120.570 0.122 0.000 2.252 210 I HA -0.109 4.060 4.170 -0.002 0.000 0.245 210 I C 1.758 177.966 176.117 0.152 0.000 1.102 210 I CA 1.243 62.672 61.300 0.215 0.000 1.385 210 I CB -1.488 36.667 38.000 0.259 0.000 1.064 210 I HN 0.166 nan 8.210 nan 0.000 0.414 211 D N 0.357 120.805 120.400 0.080 0.000 2.218 211 D HA -0.145 4.493 4.640 -0.002 0.000 0.204 211 D C 2.378 178.696 176.300 0.030 0.000 0.976 211 D CA 1.309 55.335 54.000 0.045 0.000 0.853 211 D CB -0.017 40.797 40.800 0.022 0.000 0.939 211 D HN 0.209 nan 8.370 nan 0.000 0.481 212 S N -0.341 115.367 115.700 0.014 0.000 2.387 212 S HA -0.019 4.449 4.470 -0.002 0.000 0.226 212 S C 1.983 176.570 174.600 -0.022 0.000 1.026 212 S CA 1.116 59.296 58.200 -0.033 0.000 0.972 212 S CB -0.016 63.145 63.200 -0.065 0.000 0.814 212 S HN 0.208 nan 8.310 nan 0.000 0.477 213 A N 0.863 123.722 122.820 0.065 0.000 1.930 213 A HA -0.021 4.297 4.320 -0.002 0.000 0.217 213 A C 2.381 180.275 177.584 0.516 0.000 1.175 213 A CA 2.055 54.211 52.037 0.197 0.000 0.627 213 A CB -1.309 17.881 19.000 0.317 0.000 0.815 213 A HN 0.746 nan 8.150 nan 0.000 0.443 214 T N -4.897 109.883 114.554 0.376 0.000 3.081 214 T HA 0.238 4.587 4.350 -0.002 0.000 0.255 214 T C 0.890 175.711 174.700 0.202 0.000 1.113 214 T CA 0.801 63.070 62.100 0.281 0.000 1.082 214 T CB -0.350 68.504 68.868 -0.022 0.000 0.939 214 T HN 0.451 nan 8.240 nan 0.000 0.506 215 M N -1.516 118.115 119.600 0.052 0.000 2.943 215 M HA -0.203 4.275 4.480 -0.002 0.000 0.198 215 M C 1.068 177.357 176.300 -0.017 0.000 0.606 215 M CA 0.799 56.058 55.300 -0.069 0.000 0.744 215 M CB -1.668 30.796 32.600 -0.225 0.000 2.671 215 M HN 0.413 nan 8.290 nan 0.000 0.342 216 M N 2.165 121.772 119.600 0.013 0.000 2.279 216 M HA -0.106 4.372 4.480 -0.002 0.000 0.264 216 M C 1.783 178.087 176.300 0.006 0.000 1.062 216 M CA 2.693 58.000 55.300 0.011 0.000 1.099 216 M CB -0.404 32.201 32.600 0.008 0.000 1.394 216 M HN 0.524 nan 8.290 nan 0.000 0.426 217 N N -0.272 118.426 118.700 -0.003 0.000 2.120 217 N HA -0.216 4.523 4.740 -0.002 0.000 0.188 217 N C 1.346 176.852 175.510 -0.006 0.000 1.024 217 N CA 1.466 54.513 53.050 -0.007 0.000 0.852 217 N CB -0.679 37.795 38.487 -0.021 0.000 1.003 217 N HN 0.304 nan 8.380 nan 0.000 0.424 218 K N 0.533 120.920 120.400 -0.022 0.000 2.148 218 K HA 0.056 4.374 4.320 -0.002 0.000 0.204 218 K C 2.125 178.733 176.600 0.014 0.000 1.050 218 K CA 1.048 57.327 56.287 -0.013 0.000 0.942 218 K CB -0.865 31.607 32.500 -0.047 0.000 0.724 218 K HN 0.457 nan 8.250 nan 0.000 0.446 219 G N 1.275 110.082 108.800 0.013 0.000 2.402 219 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 219 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 219 G C 1.654 176.568 174.900 0.024 0.000 1.162 219 G CA 0.339 45.452 45.100 0.022 0.000 0.777 219 G HN 0.164 nan 8.290 nan 0.000 0.539 220 L N 0.043 121.285 121.223 0.032 0.000 2.093 220 L HA -0.025 4.313 4.340 -0.002 0.000 0.208 220 L C 2.814 179.739 176.870 0.093 0.000 1.085 220 L CA 1.096 55.965 54.840 0.048 0.000 0.755 220 L CB -0.424 41.662 42.059 0.045 0.000 0.904 220 L HN 0.279 nan 8.230 nan 0.000 0.435 221 E N 0.064 120.331 120.200 0.112 0.000 2.106 221 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 221 E C 2.086 178.844 176.600 0.263 0.000 0.984 221 E CA 0.910 57.454 56.400 0.240 0.000 0.806 221 E CB -0.080 29.670 29.700 0.083 0.000 0.750 221 E HN 0.245 nan 8.360 nan 0.000 0.458 222 L N 1.110 122.387 121.223 0.091 0.000 2.017 222 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 222 L C 1.994 178.787 176.870 -0.128 0.000 1.073 222 L CA 1.533 56.344 54.840 -0.047 0.000 0.745 222 L CB -0.265 41.754 42.059 -0.067 0.000 0.894 222 L HN 0.104 nan 8.230 nan 0.000 0.432 223 I N -0.465 120.077 120.570 -0.047 0.000 2.163 223 I HA -0.307 3.861 4.170 -0.002 0.000 0.243 223 I C 2.407 178.566 176.117 0.070 0.000 1.085 223 I CA 1.617 62.906 61.300 -0.020 0.000 1.347 223 I CB -0.450 37.566 38.000 0.027 0.000 1.044 223 I HN 0.364 nan 8.210 nan 0.000 0.408 224 E N 1.028 121.259 120.200 0.052 0.000 2.051 224 E HA -0.226 4.122 4.350 -0.002 0.000 0.192 224 E C 2.355 178.832 176.600 -0.205 0.000 0.991 224 E CA 1.360 57.725 56.400 -0.058 0.000 0.799 224 E CB -0.250 29.364 29.700 -0.143 0.000 0.748 224 E HN 0.529 nan 8.360 nan 0.000 0.449 225 A N 1.101 123.843 122.820 -0.130 0.000 1.933 225 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 225 A C 1.977 179.624 177.584 0.104 0.000 1.175 225 A CA 1.100 53.181 52.037 0.073 0.000 0.628 225 A CB -0.733 18.528 19.000 0.434 0.000 0.814 225 A HN 0.329 nan 8.150 nan 0.000 0.444 226 F N 0.434 120.212 119.950 -0.286 0.000 2.126 226 F HA -0.231 4.294 4.527 -0.003 0.000 0.299 226 F C 2.455 178.141 175.800 -0.191 0.000 1.096 226 F CA 2.245 60.079 58.000 -0.277 0.000 1.255 226 F CB -0.327 38.396 39.000 -0.461 0.000 0.997 226 F HN 0.387 nan 8.300 nan 0.000 0.479 227 H N -0.111 118.859 119.070 -0.167 0.000 2.395 227 H HA -0.010 4.545 4.556 -0.003 0.000 0.299 227 H C 2.503 177.619 175.328 -0.352 0.000 1.070 227 H CA 1.701 57.589 56.048 -0.268 0.000 1.356 227 H CB -0.553 29.119 29.762 -0.149 0.000 1.401 227 H HN 0.323 nan 8.280 nan 0.000 0.524 228 L N -0.239 120.763 121.223 -0.367 0.000 2.046 228 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 228 L C 1.782 178.140 176.870 -0.852 0.000 1.077 228 L CA 1.244 55.652 54.840 -0.719 0.000 0.747 228 L CB -0.261 41.069 42.059 -1.216 0.000 0.896 228 L HN 0.128 nan 8.230 nan 0.000 0.432 229 F N -1.670 118.159 119.950 -0.201 0.000 2.731 229 F HA 0.120 4.646 4.527 -0.003 0.000 0.298 229 F C 0.850 176.553 175.800 -0.163 0.000 1.106 229 F CA -0.545 57.237 58.000 -0.363 0.000 1.329 229 F CB -0.118 38.590 39.000 -0.487 0.000 1.100 229 F HN -0.029 nan 8.300 nan 0.000 0.592 230 Q N 1.307 121.047 119.800 -0.099 0.000 2.451 230 Q HA -0.211 4.128 4.340 -0.002 0.000 0.305 230 Q C -0.276 175.701 176.000 -0.037 0.000 1.345 230 Q CA 0.907 56.610 55.803 -0.167 0.000 0.854 230 Q CB -2.382 26.302 28.738 -0.090 0.000 1.162 230 Q HN 0.713 nan 8.270 nan 0.000 0.440 231 I N -4.305 116.295 120.570 0.050 0.000 2.846 231 I HA 0.702 4.871 4.170 -0.002 0.000 0.307 231 I C -2.346 173.911 176.117 0.233 0.000 1.053 231 I CA -3.075 58.294 61.300 0.115 0.000 1.050 231 I CB 2.064 40.117 38.000 0.089 0.000 1.239 231 I HN -0.276 nan 8.210 nan 0.000 0.439 232 P HA -0.062 nan 4.420 nan 0.000 0.261 232 P C 0.546 178.112 177.300 0.443 0.000 1.173 232 P CA -0.073 63.200 63.100 0.287 0.000 0.760 232 P CB 0.477 32.267 31.700 0.150 0.000 0.783 233 L N 4.887 126.402 121.223 0.487 0.000 2.081 233 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 233 L C 1.910 178.985 176.870 0.341 0.000 1.080 233 L CA 1.905 56.986 54.840 0.402 0.000 0.754 233 L CB -1.008 41.045 42.059 -0.010 0.000 0.893 233 L HN 0.392 nan 8.230 nan 0.000 0.433 234 E N -0.191 120.128 120.200 0.197 0.000 2.401 234 E HA -0.248 4.100 4.350 -0.002 0.000 0.199 234 E C 1.603 178.278 176.600 0.125 0.000 1.023 234 E CA 1.093 57.570 56.400 0.128 0.000 0.859 234 E CB -0.609 29.134 29.700 0.072 0.000 0.780 234 E HN 0.602 nan 8.360 nan 0.000 0.523 235 K N 0.038 120.518 120.400 0.134 0.000 2.459 235 K HA 0.129 4.448 4.320 -0.002 0.000 0.193 235 K C -0.045 176.504 176.600 -0.085 0.000 1.030 235 K CA -0.047 56.233 56.287 -0.012 0.000 1.026 235 K CB 0.063 32.499 32.500 -0.107 0.000 0.809 235 K HN 0.030 nan 8.250 nan 0.000 0.504 236 F N 1.556 121.560 119.950 0.091 0.000 2.385 236 F HA 0.218 4.744 4.527 -0.003 0.000 0.336 236 F C 0.360 176.216 175.800 0.093 0.000 1.100 236 F CA -0.428 57.632 58.000 0.101 0.000 1.116 236 F CB 1.156 40.235 39.000 0.132 0.000 1.166 236 F HN -0.181 nan 8.300 nan 0.000 0.511 237 E N 2.672 123.038 120.200 0.278 0.000 2.314 237 E HA 0.495 4.843 4.350 -0.002 0.000 0.272 237 E C -1.238 175.492 176.600 0.216 0.000 0.884 237 E CA -0.690 55.837 56.400 0.211 0.000 0.753 237 E CB 2.671 32.447 29.700 0.127 0.000 1.213 237 E HN 0.418 nan 8.360 nan 0.000 0.432 238 I N 3.434 124.129 120.570 0.207 0.000 2.339 238 I HA 0.281 4.449 4.170 -0.002 0.000 0.290 238 I C -0.982 175.207 176.117 0.120 0.000 0.994 238 I CA -0.810 60.580 61.300 0.149 0.000 1.191 238 I CB 1.038 39.096 38.000 0.098 0.000 1.343 238 I HN 0.222 nan 8.210 nan 0.000 0.458 239 L N 8.297 129.593 121.223 0.120 0.000 2.349 239 L HA 0.485 4.823 4.340 -0.002 0.000 0.278 239 L C -0.607 176.356 176.870 0.155 0.000 0.996 239 L CA -0.455 54.469 54.840 0.140 0.000 0.825 239 L CB 1.710 43.860 42.059 0.152 0.000 1.243 239 L HN 0.261 nan 8.230 nan 0.000 0.412 240 V N 5.057 125.047 119.914 0.126 0.000 2.470 240 V HA 0.195 4.313 4.120 -0.002 0.000 0.276 240 V C -0.597 175.601 176.094 0.173 0.000 1.040 240 V CA -0.103 62.253 62.300 0.093 0.000 1.008 240 V CB 0.363 32.204 31.823 0.030 0.000 0.990 240 V HN 0.850 nan 8.190 nan 0.000 0.477 241 H N 7.227 126.293 119.070 -0.007 0.000 2.974 241 H HA 0.403 4.958 4.556 -0.002 0.000 0.285 241 H C -2.404 172.842 175.328 -0.137 0.000 1.227 241 H CA -1.942 54.031 56.048 -0.126 0.000 1.569 241 H CB 2.043 31.795 29.762 -0.017 0.000 1.648 241 H HN 0.295 nan 8.280 nan 0.000 0.521 242 P HA -0.224 nan 4.420 nan 0.000 0.215 242 P C 1.135 178.193 177.300 -0.403 0.000 1.163 242 P CA 1.497 64.422 63.100 -0.292 0.000 0.894 242 P CB 0.457 32.038 31.700 -0.198 0.000 0.791 243 Q N -1.078 118.361 119.800 -0.602 0.000 2.291 243 Q HA -0.030 4.309 4.340 -0.002 0.000 0.206 243 Q C 0.942 176.682 176.000 -0.434 0.000 0.976 243 Q CA 1.089 56.609 55.803 -0.471 0.000 0.875 243 Q CB -0.964 27.545 28.738 -0.382 0.000 0.927 243 Q HN 0.054 nan 8.270 nan 0.000 0.450 244 S N -1.371 113.932 115.700 -0.661 0.000 3.581 244 S HA -0.158 4.311 4.470 -0.002 0.000 0.354 244 S C 0.901 175.519 174.600 0.030 0.000 1.059 244 S CA 0.560 58.658 58.200 -0.169 0.000 1.060 244 S CB -1.914 61.255 63.200 -0.051 0.000 0.908 244 S HN 0.439 nan 8.310 nan 0.000 0.475 245 V N -2.305 117.640 119.914 0.052 0.000 2.685 245 V HA 0.328 4.447 4.120 -0.002 0.000 0.244 245 V C 0.981 176.943 176.094 -0.221 0.000 1.054 245 V CA 0.575 62.851 62.300 -0.039 0.000 1.076 245 V CB -0.187 31.627 31.823 -0.017 0.000 0.725 245 V HN 0.554 nan 8.190 nan 0.000 0.467 246 I N 1.496 122.142 120.570 0.127 0.000 2.379 246 I HA 0.217 4.385 4.170 -0.002 0.000 0.290 246 I C 1.162 177.313 176.117 0.057 0.000 1.063 246 I CA 0.092 61.383 61.300 -0.015 0.000 1.351 246 I CB 0.733 38.729 38.000 -0.007 0.000 1.410 246 I HN 0.281 nan 8.210 nan 0.000 0.505 247 H N 3.215 122.372 119.070 0.144 0.000 2.551 247 H HA 0.238 4.792 4.556 -0.003 0.000 0.266 247 H C 0.153 175.541 175.328 0.101 0.000 0.964 247 H CA -0.147 55.968 56.048 0.113 0.000 1.180 247 H CB 0.469 30.280 29.762 0.083 0.000 1.408 247 H HN 0.614 nan 8.280 nan 0.000 0.563 248 S N -0.531 115.281 115.700 0.186 0.000 2.716 248 S HA 0.200 4.668 4.470 -0.002 0.000 0.277 248 S C -1.549 173.104 174.600 0.089 0.000 0.874 248 S CA -0.877 57.404 58.200 0.135 0.000 1.049 248 S CB 0.654 63.939 63.200 0.143 0.000 1.319 248 S HN 0.161 nan 8.310 nan 0.000 0.457 249 M N 1.183 120.816 119.600 0.055 0.000 2.622 249 M HA 0.718 5.197 4.480 -0.002 0.000 0.276 249 M C -1.608 174.690 176.300 -0.004 0.000 1.265 249 M CA -0.891 54.425 55.300 0.027 0.000 0.850 249 M CB 2.218 34.819 32.600 0.002 0.000 1.720 249 M HN 0.350 nan 8.290 nan 0.000 0.465 250 V N 0.603 120.521 119.914 0.006 0.000 2.569 250 V HA 0.374 4.493 4.120 -0.002 0.000 0.301 250 V C -0.850 175.254 176.094 0.017 0.000 1.044 250 V CA -0.612 61.661 62.300 -0.045 0.000 0.874 250 V CB 1.837 33.616 31.823 -0.073 0.000 1.002 250 V HN 0.848 nan 8.190 nan 0.000 0.424 251 E N 3.135 123.302 120.200 -0.055 0.000 2.216 251 E HA 0.507 4.855 4.350 -0.002 0.000 0.279 251 E C -1.504 175.069 176.600 -0.044 0.000 0.997 251 E CA -0.471 55.940 56.400 0.019 0.000 0.817 251 E CB 1.198 30.883 29.700 -0.026 0.000 1.096 251 E HN 0.581 nan 8.360 nan 0.000 0.393 252 Y N 2.441 122.676 120.300 -0.108 0.000 2.458 252 Y HA 0.152 4.701 4.550 -0.003 0.000 0.322 252 Y C 1.357 177.196 175.900 -0.103 0.000 1.259 252 Y CA -0.614 57.417 58.100 -0.115 0.000 1.302 252 Y CB 0.731 39.109 38.460 -0.136 0.000 1.314 252 Y HN 0.534 nan 8.280 nan 0.000 0.509 253 L N 0.300 121.542 121.223 0.032 0.000 2.261 253 L HA -0.196 4.143 4.340 -0.002 0.000 0.216 253 L C 1.075 177.932 176.870 -0.022 0.000 1.114 253 L CA 1.625 56.456 54.840 -0.015 0.000 0.777 253 L CB -0.489 41.549 42.059 -0.035 0.000 0.910 253 L HN 0.697 nan 8.230 nan 0.000 0.440 254 D N -0.952 119.436 120.400 -0.020 0.000 2.340 254 D HA 0.074 4.713 4.640 -0.002 0.000 0.220 254 D C 1.488 177.767 176.300 -0.034 0.000 1.039 254 D CA 0.753 54.726 54.000 -0.045 0.000 0.866 254 D CB 0.262 41.016 40.800 -0.078 0.000 0.913 254 D HN 0.252 nan 8.370 nan 0.000 0.523 255 G N -0.387 108.406 108.800 -0.012 0.000 2.194 255 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.236 255 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.236 255 G C 0.354 175.244 174.900 -0.016 0.000 0.987 255 G CA 0.153 45.242 45.100 -0.018 0.000 0.635 255 G HN 0.585 nan 8.290 nan 0.000 0.520 256 S N 0.434 116.125 115.700 -0.016 0.000 2.531 256 S HA 0.606 5.074 4.470 -0.002 0.000 0.279 256 S C 0.439 175.054 174.600 0.025 0.000 1.305 256 S CA -0.349 57.825 58.200 -0.044 0.000 1.058 256 S CB 0.105 63.218 63.200 -0.145 0.000 0.899 256 S HN 0.423 nan 8.310 nan 0.000 0.493 257 I N 5.925 126.491 120.570 -0.007 0.000 2.355 257 I HA 0.338 4.507 4.170 -0.002 0.000 0.288 257 I C -0.507 175.614 176.117 0.006 0.000 0.999 257 I CA -0.514 60.799 61.300 0.022 0.000 1.163 257 I CB 1.322 39.307 38.000 -0.025 0.000 1.316 257 I HN 0.431 nan 8.210 nan 0.000 0.454 258 L N 6.336 127.595 121.223 0.061 0.000 2.282 258 L HA 0.773 5.112 4.340 -0.002 0.000 0.288 258 L C 0.088 176.987 176.870 0.048 0.000 1.033 258 L CA -0.418 54.443 54.840 0.035 0.000 0.807 258 L CB 1.553 43.647 42.059 0.058 0.000 1.209 258 L HN 0.656 nan 8.230 nan 0.000 0.423 259 A N 3.347 126.188 122.820 0.034 0.000 2.401 259 A HA 0.607 4.926 4.320 -0.002 0.000 0.310 259 A C -1.168 176.456 177.584 0.067 0.000 1.075 259 A CA -0.560 51.504 52.037 0.045 0.000 0.746 259 A CB 2.114 21.125 19.000 0.019 0.000 1.277 259 A HN 0.593 nan 8.150 nan 0.000 0.425 260 Q N 1.658 121.510 119.800 0.087 0.000 2.307 260 Q HA 0.649 4.987 4.340 -0.002 0.000 0.262 260 Q C -1.472 174.564 176.000 0.061 0.000 0.961 260 Q CA -0.133 55.738 55.803 0.113 0.000 0.882 260 Q CB 0.945 29.779 28.738 0.159 0.000 1.264 260 Q HN 0.684 nan 8.270 nan 0.000 0.446 261 I N 1.445 122.044 120.570 0.048 0.000 2.892 261 I HA 0.856 5.024 4.170 -0.002 0.000 0.306 261 I C 0.298 176.398 176.117 -0.027 0.000 1.078 261 I CA -0.873 60.383 61.300 -0.074 0.000 1.032 261 I CB 2.603 40.660 38.000 0.095 0.000 1.229 261 I HN 0.749 nan 8.210 nan 0.000 0.435 262 G N 1.558 110.272 108.800 -0.144 0.000 2.324 262 G HA2 0.288 4.247 3.960 -0.002 0.000 0.293 262 G HA3 0.288 4.247 3.960 -0.002 0.000 0.293 262 G C -1.103 173.847 174.900 0.082 0.000 1.297 262 G CA -0.389 44.733 45.100 0.037 0.000 0.853 262 G HN 0.745 nan 8.290 nan 0.000 0.535 263 S N 0.114 115.866 115.700 0.087 0.000 2.596 263 S HA 0.527 4.995 4.470 -0.002 0.000 0.260 263 S C -1.027 173.660 174.600 0.144 0.000 1.336 263 S CA -0.064 58.178 58.200 0.070 0.000 0.993 263 S CB 1.704 64.924 63.200 0.033 0.000 0.923 263 S HN 0.631 nan 8.310 nan 0.000 0.567 264 P HA 0.047 nan 4.420 nan 0.000 0.241 264 P C -0.055 177.245 177.300 -0.002 0.000 1.191 264 P CA 0.158 63.282 63.100 0.040 0.000 0.771 264 P CB -0.241 31.473 31.700 0.023 0.000 0.929 265 D N 0.893 121.306 120.400 0.022 0.000 2.581 265 D HA -0.061 4.578 4.640 -0.002 0.000 0.238 265 D C 1.306 177.614 176.300 0.013 0.000 1.145 265 D CA 0.299 54.312 54.000 0.021 0.000 0.866 265 D CB 0.653 41.475 40.800 0.037 0.000 1.151 265 D HN -0.119 nan 8.370 nan 0.000 0.500 266 M N 3.805 123.410 119.600 0.010 0.000 2.557 266 M HA -0.062 4.416 4.480 -0.002 0.000 0.259 266 M C 1.703 178.027 176.300 0.041 0.000 1.086 266 M CA 0.762 56.068 55.300 0.010 0.000 1.096 266 M CB -0.439 32.169 32.600 0.012 0.000 1.424 266 M HN 0.373 nan 8.290 nan 0.000 0.488 267 R N -1.015 119.515 120.500 0.051 0.000 2.235 267 R HA -0.036 4.303 4.340 -0.002 0.000 0.213 267 R C 1.990 178.336 176.300 0.077 0.000 1.059 267 R CA 1.059 57.197 56.100 0.063 0.000 0.997 267 R CB -0.274 30.061 30.300 0.057 0.000 0.884 267 R HN 0.306 nan 8.270 nan 0.000 0.462 268 T N 1.472 116.072 114.554 0.077 0.000 2.698 268 T HA -0.051 4.297 4.350 -0.002 0.000 0.260 268 T C -1.025 173.754 174.700 0.132 0.000 1.044 268 T CA 1.106 63.268 62.100 0.104 0.000 1.149 268 T CB -0.752 68.178 68.868 0.105 0.000 0.864 268 T HN 0.224 nan 8.240 nan 0.000 0.419 269 P HA 0.036 nan 4.420 nan 0.000 0.217 269 P C 1.555 178.957 177.300 0.169 0.000 1.150 269 P CA 1.054 64.223 63.100 0.115 0.000 0.832 269 P CB -0.199 31.526 31.700 0.042 0.000 0.787 270 I N 0.143 120.793 120.570 0.133 0.000 2.226 270 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 270 I C 2.717 178.927 176.117 0.155 0.000 1.100 270 I CA 1.768 63.163 61.300 0.158 0.000 1.374 270 I CB -1.188 36.888 38.000 0.125 0.000 1.057 270 I HN -0.000 nan 8.210 nan 0.000 0.413 271 G N -0.193 108.680 108.800 0.121 0.000 2.432 271 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.219 271 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.219 271 G C 1.635 176.613 174.900 0.130 0.000 1.135 271 G CA 0.845 45.998 45.100 0.087 0.000 0.767 271 G HN 0.456 nan 8.290 nan 0.000 0.550 272 H N 1.542 120.682 119.070 0.117 0.000 2.321 272 H HA -0.137 4.417 4.556 -0.003 0.000 0.300 272 H C 2.629 178.079 175.328 0.204 0.000 1.087 272 H CA 2.248 58.398 56.048 0.170 0.000 1.319 272 H CB -0.492 29.378 29.762 0.179 0.000 1.379 272 H HN 0.424 nan 8.280 nan 0.000 0.501 273 T N -0.666 114.014 114.554 0.209 0.000 2.904 273 T HA -0.111 4.237 4.350 -0.002 0.000 0.267 273 T C 2.186 177.083 174.700 0.329 0.000 1.059 273 T CA 1.033 63.263 62.100 0.216 0.000 1.137 273 T CB -0.624 68.415 68.868 0.285 0.000 0.879 273 T HN 0.202 nan 8.240 nan 0.000 0.467 274 L N 1.613 122.881 121.223 0.075 0.000 2.056 274 L HA 0.379 4.717 4.340 -0.002 0.000 0.207 274 L C 2.665 179.322 176.870 -0.354 0.000 1.078 274 L CA 1.777 56.279 54.840 -0.564 0.000 0.749 274 L CB -1.067 40.582 42.059 -0.683 0.000 0.901 274 L HN 0.363 nan 8.230 nan 0.000 0.433 275 A N -2.050 120.713 122.820 -0.096 0.000 2.132 275 A HA -0.034 4.284 4.320 -0.002 0.000 0.213 275 A C 0.731 178.323 177.584 0.013 0.000 1.154 275 A CA -0.360 51.662 52.037 -0.026 0.000 0.753 275 A CB -0.982 18.015 19.000 -0.005 0.000 0.826 275 A HN 0.515 nan 8.150 nan 0.000 0.469 276 W N 2.438 123.656 121.300 -0.136 0.000 2.480 276 W HA 0.047 4.706 4.660 -0.003 0.000 0.337 276 W C -1.253 175.260 176.519 -0.009 0.000 1.201 276 W CA -0.036 57.241 57.345 -0.113 0.000 1.309 276 W CB 0.720 30.075 29.460 -0.176 0.000 1.168 276 W HN 0.163 nan 8.180 nan 0.000 0.566 277 P HA -0.048 nan 4.420 nan 0.000 0.245 277 P C -0.371 176.608 177.300 -0.536 0.000 1.212 277 P CA 0.988 63.276 63.100 -1.353 0.000 0.774 277 P CB 0.277 31.210 31.700 -1.279 0.000 0.999 278 K N 0.178 120.412 120.400 -0.277 0.000 2.488 278 K HA 0.392 4.710 4.320 -0.002 0.000 0.255 278 K C 0.660 177.224 176.600 -0.060 0.000 1.036 278 K CA -0.652 55.555 56.287 -0.133 0.000 0.990 278 K CB 0.660 33.106 32.500 -0.090 0.000 1.304 278 K HN -0.148 nan 8.250 nan 0.000 0.505 279 R N 0.689 121.180 120.500 -0.014 0.000 2.750 279 R HA 0.455 4.793 4.340 -0.002 0.000 0.281 279 R C -0.489 175.827 176.300 0.025 0.000 0.972 279 R CA -0.681 55.439 56.100 0.034 0.000 0.912 279 R CB 1.889 32.227 30.300 0.063 0.000 1.187 279 R HN 0.760 nan 8.270 nan 0.000 0.464 280 M N -0.930 118.695 119.600 0.042 0.000 2.619 280 M HA 0.555 5.034 4.480 -0.002 0.000 0.297 280 M C -0.503 175.824 176.300 0.045 0.000 1.229 280 M CA -0.890 54.430 55.300 0.033 0.000 0.860 280 M CB 2.505 35.125 32.600 0.032 0.000 1.741 280 M HN 0.143 nan 8.290 nan 0.000 0.462 281 E N 2.233 122.454 120.200 0.035 0.000 2.354 281 E HA 0.365 4.713 4.350 -0.002 0.000 0.269 281 E C -0.450 176.175 176.600 0.042 0.000 1.036 281 E CA 0.268 56.691 56.400 0.039 0.000 0.876 281 E CB 1.605 31.322 29.700 0.028 0.000 1.009 281 E HN 0.788 nan 8.360 nan 0.000 0.416 282 T N -1.178 113.405 114.554 0.048 0.000 2.896 282 T HA 0.404 4.753 4.350 -0.002 0.000 0.297 282 T C -2.179 172.548 174.700 0.044 0.000 1.108 282 T CA -1.559 60.570 62.100 0.047 0.000 1.004 282 T CB 1.890 70.793 68.868 0.058 0.000 1.159 282 T HN 0.166 nan 8.240 nan 0.000 0.499 283 P HA 0.273 nan 4.420 nan 0.000 0.249 283 P C 0.513 177.836 177.300 0.039 0.000 1.241 283 P CA -0.199 62.924 63.100 0.037 0.000 0.781 283 P CB -0.581 31.140 31.700 0.035 0.000 1.088 284 A N 0.943 123.790 122.820 0.046 0.000 2.540 284 A HA -0.026 4.293 4.320 -0.002 0.000 0.239 284 A C 0.482 178.091 177.584 0.043 0.000 1.061 284 A CA -0.090 51.975 52.037 0.047 0.000 0.758 284 A CB -0.296 18.740 19.000 0.060 0.000 0.991 284 A HN 0.258 nan 8.150 nan 0.000 0.502 285 E N 2.017 122.237 120.200 0.034 0.000 2.392 285 E HA 0.223 4.571 4.350 -0.002 0.000 0.264 285 E C -0.422 176.193 176.600 0.026 0.000 1.024 285 E CA -0.152 56.263 56.400 0.025 0.000 0.903 285 E CB 0.434 30.142 29.700 0.013 0.000 0.963 285 E HN 0.596 nan 8.360 nan 0.000 0.432 286 S N 3.788 119.503 115.700 0.026 0.000 2.499 286 S HA 0.104 4.572 4.470 -0.002 0.000 0.275 286 S C -0.244 174.350 174.600 -0.010 0.000 1.257 286 S CA -0.659 57.560 58.200 0.032 0.000 1.050 286 S CB 0.532 63.763 63.200 0.052 0.000 0.937 286 S HN 0.465 nan 8.310 nan 0.000 0.490 287 L N 3.911 125.098 121.223 -0.059 0.000 2.559 287 L HA 0.108 4.446 4.340 -0.002 0.000 0.274 287 L C 0.100 176.824 176.870 -0.243 0.000 1.205 287 L CA 0.480 55.187 54.840 -0.222 0.000 0.907 287 L CB 0.147 41.947 42.059 -0.432 0.000 1.153 287 L HN 0.499 nan 8.230 nan 0.000 0.490 288 D N 4.516 124.800 120.400 -0.192 0.000 2.428 288 D HA 0.064 4.702 4.640 -0.002 0.000 0.221 288 D C 0.766 176.999 176.300 -0.111 0.000 1.123 288 D CA -0.123 53.836 54.000 -0.067 0.000 0.869 288 D CB 0.367 41.155 40.800 -0.020 0.000 1.032 288 D HN 0.492 nan 8.370 nan 0.000 0.506 289 F N 1.019 120.981 119.950 0.019 0.000 2.293 289 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 289 F C 2.716 178.527 175.800 0.017 0.000 1.086 289 F CA 1.183 59.195 58.000 0.020 0.000 1.375 289 F CB -0.383 38.631 39.000 0.022 0.000 1.045 289 F HN 0.395 nan 8.300 nan 0.000 0.516 290 T N -2.651 112.012 114.554 0.181 0.000 2.995 290 T HA -0.078 4.270 4.350 -0.002 0.000 0.269 290 T C 1.882 176.618 174.700 0.061 0.000 1.091 290 T CA 0.720 62.884 62.100 0.106 0.000 1.128 290 T CB -0.071 68.847 68.868 0.082 0.000 0.891 290 T HN 0.069 nan 8.240 nan 0.000 0.492 291 K N 0.713 121.136 120.400 0.038 0.000 2.067 291 K HA 0.237 4.556 4.320 -0.002 0.000 0.203 291 K C 2.238 178.839 176.600 0.001 0.000 1.048 291 K CA 0.574 56.867 56.287 0.010 0.000 0.954 291 K CB -0.851 31.644 32.500 -0.009 0.000 0.737 291 K HN 0.316 nan 8.250 nan 0.000 0.444 292 L N 1.688 122.903 121.223 -0.014 0.000 2.012 292 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 292 L C 1.215 178.095 176.870 0.017 0.000 1.073 292 L CA 1.883 56.710 54.840 -0.023 0.000 0.748 292 L CB -0.191 41.831 42.059 -0.063 0.000 0.891 292 L HN 0.275 nan 8.230 nan 0.000 0.431 293 R N -1.848 118.686 120.500 0.057 0.000 3.793 293 R HA -0.291 4.048 4.340 -0.002 0.000 0.318 293 R C 0.689 177.032 176.300 0.070 0.000 0.729 293 R CA 2.024 58.163 56.100 0.065 0.000 1.731 293 R CB -1.232 29.091 30.300 0.039 0.000 1.879 293 R HN 0.647 nan 8.270 nan 0.000 0.498 294 Q N 0.085 119.917 119.800 0.053 0.000 2.340 294 Q HA 0.628 4.967 4.340 -0.002 0.000 0.276 294 Q C -1.566 174.455 176.000 0.034 0.000 1.048 294 Q CA -0.503 55.331 55.803 0.052 0.000 0.832 294 Q CB 2.064 30.819 28.738 0.029 0.000 1.373 294 Q HN 0.104 nan 8.270 nan 0.000 0.409 295 M N 2.480 122.111 119.600 0.051 0.000 2.393 295 M HA 0.478 4.957 4.480 -0.002 0.000 0.316 295 M C -1.414 174.775 176.300 -0.186 0.000 1.087 295 M CA -0.707 54.580 55.300 -0.021 0.000 0.937 295 M CB 1.959 34.621 32.600 0.103 0.000 1.668 295 M HN 0.502 nan 8.290 nan 0.000 0.438 296 D N 2.162 122.341 120.400 -0.369 0.000 2.340 296 D HA 0.688 5.327 4.640 -0.002 0.000 0.240 296 D C -1.388 174.521 176.300 -0.651 0.000 1.001 296 D CA 0.000 53.807 54.000 -0.322 0.000 0.888 296 D CB 2.309 43.028 40.800 -0.135 0.000 1.310 296 D HN 0.283 nan 8.370 nan 0.000 0.474 297 F N 0.281 120.300 119.950 0.116 0.000 2.591 297 F HA 0.319 4.845 4.527 -0.002 0.000 0.309 297 F C 0.135 175.976 175.800 0.068 0.000 1.098 297 F CA -0.872 57.186 58.000 0.097 0.000 0.937 297 F CB 2.219 41.245 39.000 0.043 0.000 1.250 297 F HN 0.234 nan 8.300 nan 0.000 0.447 298 E N 0.914 121.253 120.200 0.232 0.000 2.407 298 E HA 0.783 5.131 4.350 -0.002 0.000 0.279 298 E C -1.734 174.946 176.600 0.133 0.000 1.012 298 E CA -1.508 54.983 56.400 0.152 0.000 0.800 298 E CB 1.878 31.641 29.700 0.104 0.000 1.276 298 E HN 0.703 nan 8.360 nan 0.000 0.452 299 A N 2.059 124.948 122.820 0.114 0.000 2.425 299 A HA 0.465 4.783 4.320 -0.002 0.000 0.249 299 A C -1.921 175.713 177.584 0.085 0.000 1.084 299 A CA -0.996 51.108 52.037 0.112 0.000 0.781 299 A CB -0.369 18.704 19.000 0.122 0.000 1.019 299 A HN 0.536 nan 8.150 nan 0.000 0.490 300 P HA 0.117 nan 4.420 nan 0.000 0.272 300 P C -1.023 176.265 177.300 -0.020 0.000 1.223 300 P CA -0.185 62.872 63.100 -0.072 0.000 0.784 300 P CB 0.744 32.283 31.700 -0.269 0.000 0.923 301 D N 1.259 121.695 120.400 0.060 0.000 2.467 301 D HA 0.107 4.745 4.640 -0.002 0.000 0.220 301 D C 0.548 176.941 176.300 0.155 0.000 1.103 301 D CA -0.550 53.550 54.000 0.167 0.000 0.886 301 D CB -0.026 40.920 40.800 0.243 0.000 1.025 301 D HN 0.192 nan 8.370 nan 0.000 0.514 302 Y N 1.370 121.766 120.300 0.160 0.000 2.333 302 Y HA -0.106 4.443 4.550 -0.002 0.000 0.290 302 Y C 2.205 178.156 175.900 0.086 0.000 1.144 302 Y CA 0.756 58.934 58.100 0.129 0.000 1.228 302 Y CB 0.350 38.860 38.460 0.083 0.000 0.985 302 Y HN 0.381 nan 8.280 nan 0.000 0.542 303 E N 0.048 120.358 120.200 0.183 0.000 2.076 303 E HA -0.092 4.256 4.350 -0.002 0.000 0.190 303 E C 2.067 178.651 176.600 -0.027 0.000 0.979 303 E CA 0.841 57.286 56.400 0.075 0.000 0.807 303 E CB -0.156 29.577 29.700 0.054 0.000 0.761 303 E HN 0.473 nan 8.360 nan 0.000 0.454 304 R N -0.725 119.712 120.500 -0.105 0.000 2.240 304 R HA 0.060 4.398 4.340 -0.002 0.000 0.203 304 R C 0.209 176.066 176.300 -0.739 0.000 1.011 304 R CA 0.353 56.206 56.100 -0.412 0.000 1.007 304 R CB 0.197 30.193 30.300 -0.507 0.000 0.911 304 R HN 0.003 nan 8.270 nan 0.000 0.468 305 F N 0.649 120.611 119.950 0.019 0.000 2.622 305 F HA 0.286 4.811 4.527 -0.003 0.000 0.338 305 F C -1.629 174.175 175.800 0.007 0.000 1.334 305 F CA -2.186 55.815 58.000 0.001 0.000 1.179 305 F CB 1.682 40.666 39.000 -0.027 0.000 1.471 305 F HN -0.167 nan 8.300 nan 0.000 0.576 306 P HA -0.246 nan 4.420 nan 0.000 0.223 306 P C 1.502 178.860 177.300 0.096 0.000 1.144 306 P CA 1.381 64.537 63.100 0.093 0.000 0.783 306 P CB 0.312 32.028 31.700 0.026 0.000 0.771 307 A N 0.591 123.465 122.820 0.090 0.000 1.940 307 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 307 A C 2.426 180.060 177.584 0.083 0.000 1.176 307 A CA 1.461 53.536 52.037 0.063 0.000 0.631 307 A CB -1.557 17.475 19.000 0.053 0.000 0.814 307 A HN 0.161 nan 8.150 nan 0.000 0.446 308 L N -0.933 120.359 121.223 0.116 0.000 2.012 308 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 308 L C 2.798 179.805 176.870 0.228 0.000 1.073 308 L CA 1.906 56.833 54.840 0.146 0.000 0.748 308 L CB -1.120 40.973 42.059 0.057 0.000 0.891 308 L HN 0.355 nan 8.230 nan 0.000 0.431 309 T N 0.271 114.979 114.554 0.257 0.000 2.777 309 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 309 T C 2.016 176.757 174.700 0.069 0.000 1.040 309 T CA 1.052 63.250 62.100 0.163 0.000 1.141 309 T CB -0.209 68.740 68.868 0.135 0.000 0.868 309 T HN 0.184 nan 8.240 nan 0.000 0.444 310 L N 0.759 122.018 121.223 0.059 0.000 2.042 310 L HA -0.129 4.209 4.340 -0.002 0.000 0.210 310 L C 3.050 179.925 176.870 0.008 0.000 1.076 310 L CA 1.289 56.143 54.840 0.024 0.000 0.749 310 L CB -0.714 41.358 42.059 0.021 0.000 0.893 310 L HN 0.258 nan 8.230 nan 0.000 0.432 311 A N -0.407 122.424 122.820 0.019 0.000 1.902 311 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 311 A C 2.344 179.901 177.584 -0.046 0.000 1.181 311 A CA 1.456 53.488 52.037 -0.008 0.000 0.623 311 A CB -0.362 18.643 19.000 0.008 0.000 0.818 311 A HN 0.247 nan 8.150 nan 0.000 0.443 312 M N -0.276 119.309 119.600 -0.024 0.000 2.065 312 M HA -0.177 4.302 4.480 -0.002 0.000 0.259 312 M C 2.007 178.248 176.300 -0.097 0.000 1.069 312 M CA 1.803 57.062 55.300 -0.068 0.000 1.110 312 M CB -1.401 31.180 32.600 -0.031 0.000 1.328 312 M HN 0.556 nan 8.290 nan 0.000 0.405 313 E N -0.308 119.855 120.200 -0.062 0.000 2.110 313 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 313 E C 2.092 178.645 176.600 -0.078 0.000 0.988 313 E CA 1.517 57.878 56.400 -0.064 0.000 0.804 313 E CB -0.152 29.526 29.700 -0.038 0.000 0.745 313 E HN 0.409 nan 8.360 nan 0.000 0.458 314 S N 0.898 116.555 115.700 -0.072 0.000 2.368 314 S HA -0.130 4.339 4.470 -0.002 0.000 0.225 314 S C 2.054 176.584 174.600 -0.118 0.000 1.030 314 S CA 0.853 59.010 58.200 -0.073 0.000 0.999 314 S CB -0.159 63.012 63.200 -0.048 0.000 0.844 314 S HN 0.200 nan 8.310 nan 0.000 0.459 315 I N 1.339 121.797 120.570 -0.187 0.000 2.163 315 I HA -0.200 3.968 4.170 -0.002 0.000 0.240 315 I C 2.391 178.304 176.117 -0.340 0.000 1.081 315 I CA 1.166 62.260 61.300 -0.343 0.000 1.353 315 I CB -0.340 37.328 38.000 -0.554 0.000 1.054 315 I HN 0.207 nan 8.210 nan 0.000 0.407 316 K N 0.347 120.590 120.400 -0.261 0.000 2.044 316 K HA -0.239 4.079 4.320 -0.002 0.000 0.210 316 K C 2.365 178.891 176.600 -0.123 0.000 1.049 316 K CA 2.047 58.224 56.287 -0.184 0.000 0.927 316 K CB -0.389 32.037 32.500 -0.123 0.000 0.713 316 K HN 0.199 nan 8.250 nan 0.000 0.443 317 S N -0.394 115.245 115.700 -0.102 0.000 2.355 317 S HA -0.044 4.424 4.470 -0.002 0.000 0.222 317 S C 1.116 175.679 174.600 -0.062 0.000 1.031 317 S CA 1.437 59.595 58.200 -0.070 0.000 0.993 317 S CB -0.594 62.568 63.200 -0.063 0.000 0.859 317 S HN 0.604 nan 8.310 nan 0.000 0.453 318 G N -0.280 108.475 108.800 -0.075 0.000 2.553 318 G HA2 0.222 4.180 3.960 -0.002 0.000 0.242 318 G HA3 0.222 4.180 3.960 -0.002 0.000 0.242 318 G C 0.934 175.824 174.900 -0.017 0.000 1.277 318 G CA -0.079 45.000 45.100 -0.035 0.000 0.910 318 G HN 1.789 nan 8.290 nan 0.000 0.576 319 G N -1.165 107.641 108.800 0.009 0.000 2.583 319 G HA2 0.174 4.133 3.960 -0.002 0.000 0.292 319 G HA3 0.174 4.133 3.960 -0.002 0.000 0.292 319 G C 1.482 176.370 174.900 -0.020 0.000 1.203 319 G CA 2.517 47.611 45.100 -0.011 0.000 0.987 319 G HN 2.586 nan 8.290 nan 0.000 0.554 320 A N -0.498 122.289 122.820 -0.055 0.000 2.307 320 A HA 0.468 4.787 4.320 -0.002 0.000 0.218 320 A C 2.159 179.706 177.584 -0.062 0.000 1.228 320 A CA 1.505 53.503 52.037 -0.064 0.000 0.857 320 A CB -0.132 18.807 19.000 -0.102 0.000 0.897 320 A HN 0.563 nan 8.150 nan 0.000 0.495 321 R N 0.915 121.381 120.500 -0.057 0.000 2.080 321 R HA -0.092 4.246 4.340 -0.002 0.000 0.236 321 R C -0.923 175.365 176.300 -0.019 0.000 1.137 321 R CA 2.252 58.323 56.100 -0.047 0.000 0.943 321 R CB -1.590 28.679 30.300 -0.050 0.000 0.846 321 R HN 0.367 nan 8.270 nan 0.000 0.431 322 P HA -0.141 nan 4.420 nan 0.000 0.215 322 P C 0.744 178.051 177.300 0.013 0.000 1.153 322 P CA 2.024 65.129 63.100 0.008 0.000 0.853 322 P CB -0.094 31.628 31.700 0.036 0.000 0.788 323 A N -0.742 122.082 122.820 0.008 0.000 1.902 323 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 323 A C 2.310 179.921 177.584 0.046 0.000 1.181 323 A CA 1.864 53.911 52.037 0.016 0.000 0.623 323 A CB -1.713 17.288 19.000 0.001 0.000 0.818 323 A HN 0.035 nan 8.150 nan 0.000 0.443 324 V N -0.201 119.742 119.914 0.049 0.000 2.358 324 V HA -0.296 3.822 4.120 -0.002 0.000 0.246 324 V C 2.569 178.709 176.094 0.078 0.000 1.047 324 V CA 2.163 64.524 62.300 0.101 0.000 1.035 324 V CB -0.705 31.173 31.823 0.091 0.000 0.658 324 V HN 0.715 nan 8.190 nan 0.000 0.452 325 M N 0.677 120.304 119.600 0.044 0.000 2.117 325 M HA -0.231 4.247 4.480 -0.002 0.000 0.262 325 M C 2.131 178.451 176.300 0.033 0.000 1.065 325 M CA 2.571 57.892 55.300 0.033 0.000 1.114 325 M CB -0.385 32.225 32.600 0.017 0.000 1.361 325 M HN 0.491 nan 8.290 nan 0.000 0.408 326 N N 0.413 119.133 118.700 0.033 0.000 2.058 326 N HA -0.112 4.627 4.740 -0.002 0.000 0.191 326 N C 1.650 177.183 175.510 0.038 0.000 1.037 326 N CA 2.310 55.379 53.050 0.032 0.000 0.848 326 N CB -0.305 38.199 38.487 0.029 0.000 1.021 326 N HN 0.429 nan 8.380 nan 0.000 0.422 327 A N 0.297 123.147 122.820 0.050 0.000 1.908 327 A HA 0.002 4.320 4.320 -0.002 0.000 0.218 327 A C 2.364 179.975 177.584 0.045 0.000 1.181 327 A CA 2.053 54.122 52.037 0.053 0.000 0.627 327 A CB -1.382 17.661 19.000 0.072 0.000 0.818 327 A HN 0.490 nan 8.150 nan 0.000 0.445 328 A N 0.096 122.945 122.820 0.049 0.000 1.933 328 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 328 A C 1.956 179.556 177.584 0.026 0.000 1.175 328 A CA 2.134 54.194 52.037 0.038 0.000 0.628 328 A CB -0.751 18.277 19.000 0.045 0.000 0.814 328 A HN 0.631 nan 8.150 nan 0.000 0.444 329 N N -0.214 118.501 118.700 0.024 0.000 2.188 329 N HA -0.148 4.590 4.740 -0.002 0.000 0.184 329 N C 1.650 177.176 175.510 0.027 0.000 1.018 329 N CA 1.531 54.592 53.050 0.017 0.000 0.858 329 N CB -0.167 38.329 38.487 0.015 0.000 0.989 329 N HN 0.432 nan 8.380 nan 0.000 0.426 330 E N 0.217 120.436 120.200 0.031 0.000 2.085 330 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 330 E C 1.889 178.511 176.600 0.036 0.000 0.994 330 E CA 0.794 57.215 56.400 0.035 0.000 0.801 330 E CB -0.178 29.542 29.700 0.033 0.000 0.743 330 E HN 0.453 nan 8.360 nan 0.000 0.453 331 I N 0.905 121.493 120.570 0.030 0.000 2.202 331 I HA -0.175 3.993 4.170 -0.002 0.000 0.242 331 I C 2.490 178.629 176.117 0.037 0.000 1.091 331 I CA 0.998 62.314 61.300 0.027 0.000 1.368 331 I CB -1.504 36.505 38.000 0.015 0.000 1.058 331 I HN -0.057 nan 8.210 nan 0.000 0.410 332 A N 0.681 123.521 122.820 0.034 0.000 1.902 332 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 332 A C 2.558 180.192 177.584 0.084 0.000 1.181 332 A CA 1.780 53.841 52.037 0.040 0.000 0.623 332 A CB -0.963 18.041 19.000 0.005 0.000 0.818 332 A HN 0.244 nan 8.150 nan 0.000 0.443 333 V N -0.218 119.746 119.914 0.084 0.000 2.295 333 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 333 V C 3.059 179.259 176.094 0.177 0.000 1.049 333 V CA 1.929 64.318 62.300 0.148 0.000 1.024 333 V CB -1.182 30.708 31.823 0.111 0.000 0.648 333 V HN 0.618 nan 8.190 nan 0.000 0.447 334 A N -0.095 122.788 122.820 0.105 0.000 1.933 334 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 334 A C 2.406 180.034 177.584 0.073 0.000 1.175 334 A CA 2.049 54.131 52.037 0.075 0.000 0.628 334 A CB -0.709 18.318 19.000 0.045 0.000 0.814 334 A HN 0.572 nan 8.150 nan 0.000 0.444 335 A N -1.073 121.799 122.820 0.088 0.000 1.902 335 A HA -0.009 4.309 4.320 -0.002 0.000 0.217 335 A C 2.021 179.678 177.584 0.121 0.000 1.181 335 A CA 1.605 53.691 52.037 0.081 0.000 0.623 335 A CB -0.686 18.360 19.000 0.076 0.000 0.818 335 A HN 0.706 nan 8.150 nan 0.000 0.443 336 F N 0.755 120.725 119.950 0.034 0.000 2.075 336 F HA -0.115 4.410 4.527 -0.003 0.000 0.297 336 F C 1.862 177.702 175.800 0.066 0.000 1.113 336 F CA 1.637 59.673 58.000 0.059 0.000 1.218 336 F CB -0.503 38.548 39.000 0.086 0.000 0.984 336 F HN 0.129 nan 8.300 nan 0.000 0.472 337 L N -0.020 121.138 121.223 -0.108 0.000 2.131 337 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 337 L C 1.736 178.507 176.870 -0.166 0.000 1.092 337 L CA 1.713 56.429 54.840 -0.207 0.000 0.759 337 L CB -0.752 41.294 42.059 -0.021 0.000 0.903 337 L HN 0.135 nan 8.230 nan 0.000 0.435 338 D N 0.392 120.742 120.400 -0.084 0.000 2.349 338 D HA -0.056 4.582 4.640 -0.002 0.000 0.224 338 D C 0.460 176.718 176.300 -0.070 0.000 1.029 338 D CA 0.125 54.090 54.000 -0.058 0.000 0.879 338 D CB 0.128 40.916 40.800 -0.019 0.000 0.906 338 D HN 0.091 nan 8.370 nan 0.000 0.528 339 K N -0.642 119.686 120.400 -0.120 0.000 3.117 339 K HA -0.222 4.096 4.320 -0.002 0.000 0.269 339 K C 0.796 177.386 176.600 -0.018 0.000 1.098 339 K CA 0.562 56.791 56.287 -0.097 0.000 0.785 339 K CB -1.079 31.366 32.500 -0.091 0.000 1.242 339 K HN 0.263 nan 8.250 nan 0.000 0.491 340 K N 0.169 120.578 120.400 0.014 0.000 2.284 340 K HA 0.160 4.479 4.320 -0.002 0.000 0.198 340 K C 1.264 177.900 176.600 0.061 0.000 1.048 340 K CA 0.981 57.287 56.287 0.031 0.000 0.987 340 K CB 0.213 32.729 32.500 0.028 0.000 0.800 340 K HN 0.449 nan 8.250 nan 0.000 0.486 341 I N -3.705 116.933 120.570 0.114 0.000 3.264 341 I HA 0.539 4.708 4.170 -0.002 0.000 0.315 341 I C -0.107 176.166 176.117 0.261 0.000 1.154 341 I CA -1.435 59.950 61.300 0.142 0.000 0.962 341 I CB 1.632 39.701 38.000 0.115 0.000 1.265 341 I HN -0.171 nan 8.210 nan 0.000 0.463 342 G N 0.336 109.257 108.800 0.200 0.000 2.528 342 G HA2 0.280 4.238 3.960 -0.002 0.000 0.289 342 G HA3 0.280 4.238 3.960 -0.002 0.000 0.289 342 G C -0.117 174.882 174.900 0.165 0.000 1.192 342 G CA -0.452 44.801 45.100 0.254 0.000 0.921 342 G HN 0.751 nan 8.290 nan 0.000 0.512 343 F N 0.337 120.229 119.950 -0.095 0.000 2.126 343 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 343 F C 2.310 177.902 175.800 -0.347 0.000 1.096 343 F CA 1.493 59.112 58.000 -0.635 0.000 1.255 343 F CB -0.040 38.677 39.000 -0.473 0.000 0.997 343 F HN 0.210 nan 8.300 nan 0.000 0.479 344 L N -0.238 120.843 121.223 -0.237 0.000 2.376 344 L HA -0.136 4.202 4.340 -0.002 0.000 0.219 344 L C 1.717 178.452 176.870 -0.225 0.000 1.133 344 L CA 0.733 55.411 54.840 -0.269 0.000 0.816 344 L CB -0.736 41.269 42.059 -0.091 0.000 0.933 344 L HN 0.087 nan 8.230 nan 0.000 0.449 345 D N 0.418 120.723 120.400 -0.159 0.000 2.269 345 D HA -0.088 4.551 4.640 -0.002 0.000 0.208 345 D C 2.257 178.484 176.300 -0.123 0.000 0.963 345 D CA 0.886 54.827 54.000 -0.097 0.000 0.864 345 D CB 0.151 40.937 40.800 -0.025 0.000 0.936 345 D HN 0.339 nan 8.370 nan 0.000 0.505 346 I N 1.564 122.005 120.570 -0.214 0.000 2.118 346 I HA -0.325 3.844 4.170 -0.002 0.000 0.241 346 I C 2.538 178.570 176.117 -0.143 0.000 1.070 346 I CA 1.451 62.639 61.300 -0.188 0.000 1.327 346 I CB -0.310 37.498 38.000 -0.319 0.000 1.034 346 I HN -0.052 nan 8.210 nan 0.000 0.405 347 A N 0.521 123.233 122.820 -0.180 0.000 1.969 347 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 347 A C 2.291 179.835 177.584 -0.068 0.000 1.169 347 A CA 1.459 53.430 52.037 -0.109 0.000 0.635 347 A CB -0.410 18.521 19.000 -0.114 0.000 0.810 347 A HN 0.365 nan 8.150 nan 0.000 0.445 348 K N -0.350 120.005 120.400 -0.074 0.000 2.057 348 K HA -0.033 4.285 4.320 -0.002 0.000 0.207 348 K C 1.733 178.317 176.600 -0.027 0.000 1.049 348 K CA 1.487 57.747 56.287 -0.044 0.000 0.931 348 K CB -0.338 32.135 32.500 -0.044 0.000 0.714 348 K HN 0.527 nan 8.250 nan 0.000 0.440 349 I N 0.717 121.269 120.570 -0.031 0.000 2.252 349 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 349 I C 2.199 178.314 176.117 -0.004 0.000 1.102 349 I CA 0.906 62.196 61.300 -0.016 0.000 1.385 349 I CB -0.232 37.759 38.000 -0.014 0.000 1.064 349 I HN -0.076 nan 8.210 nan 0.000 0.414 350 V N 0.850 120.758 119.914 -0.009 0.000 2.343 350 V HA -0.305 3.813 4.120 -0.002 0.000 0.247 350 V C 2.488 178.591 176.094 0.015 0.000 1.051 350 V CA 2.189 64.493 62.300 0.006 0.000 1.036 350 V CB -0.683 31.138 31.823 -0.003 0.000 0.654 350 V HN 0.500 nan 8.190 nan 0.000 0.451 351 E N 0.429 120.632 120.200 0.005 0.000 2.031 351 E HA -0.269 4.079 4.350 -0.002 0.000 0.193 351 E C 2.287 178.903 176.600 0.026 0.000 0.994 351 E CA 1.568 57.976 56.400 0.012 0.000 0.800 351 E CB -0.096 29.606 29.700 0.003 0.000 0.752 351 E HN 0.570 nan 8.360 nan 0.000 0.447 352 K N -0.283 120.130 120.400 0.022 0.000 2.044 352 K HA -0.139 4.179 4.320 -0.002 0.000 0.210 352 K C 2.288 178.929 176.600 0.068 0.000 1.049 352 K CA 1.947 58.256 56.287 0.036 0.000 0.927 352 K CB -0.264 32.244 32.500 0.013 0.000 0.713 352 K HN 0.174 nan 8.250 nan 0.000 0.443 353 T N 2.028 116.618 114.554 0.061 0.000 2.708 353 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 353 T C 1.857 176.645 174.700 0.147 0.000 1.037 353 T CA 1.071 63.233 62.100 0.103 0.000 1.146 353 T CB -0.211 68.706 68.868 0.082 0.000 0.865 353 T HN 0.120 nan 8.240 nan 0.000 0.435 354 L N 0.853 122.131 121.223 0.092 0.000 2.191 354 L HA -0.118 4.220 4.340 -0.002 0.000 0.212 354 L C 2.252 179.157 176.870 0.060 0.000 1.103 354 L CA 1.038 55.918 54.840 0.066 0.000 0.769 354 L CB -0.433 41.645 42.059 0.032 0.000 0.908 354 L HN 0.209 nan 8.230 nan 0.000 0.438 355 D N -1.948 118.498 120.400 0.077 0.000 2.249 355 D HA -0.141 4.497 4.640 -0.002 0.000 0.205 355 D C 1.946 178.305 176.300 0.099 0.000 0.962 355 D CA 0.883 54.923 54.000 0.066 0.000 0.860 355 D CB 0.068 40.904 40.800 0.059 0.000 0.955 355 D HN 0.361 nan 8.370 nan 0.000 0.505 356 H N -1.111 117.994 119.070 0.059 0.000 2.520 356 H HA -0.047 4.508 4.556 -0.002 0.000 0.279 356 H C -0.410 175.009 175.328 0.152 0.000 0.990 356 H CA 0.404 56.500 56.048 0.080 0.000 1.288 356 H CB 0.491 30.293 29.762 0.067 0.000 1.446 356 H HN 0.022 nan 8.280 nan 0.000 0.538 357 Y N 1.805 122.173 120.300 0.112 0.000 2.338 357 Y HA 0.312 4.860 4.550 -0.003 0.000 0.328 357 Y C -0.787 175.125 175.900 0.020 0.000 0.965 357 Y CA -1.002 57.137 58.100 0.065 0.000 1.208 357 Y CB 1.056 39.590 38.460 0.124 0.000 1.132 357 Y HN 0.041 nan 8.280 nan 0.000 0.469 358 T N 6.061 120.407 114.554 -0.348 0.000 3.305 358 T HA 0.436 4.785 4.350 -0.002 0.000 0.348 358 T C -2.719 171.743 174.700 -0.397 0.000 1.394 358 T CA -1.336 60.551 62.100 -0.356 0.000 1.549 358 T CB 0.513 69.283 68.868 -0.164 0.000 0.962 358 T HN 0.482 nan 8.240 nan 0.000 0.609 359 P HA 0.573 nan 4.420 nan 0.000 0.275 359 P C 0.105 177.289 177.300 -0.193 0.000 1.266 359 P CA -0.541 62.342 63.100 -0.362 0.000 0.793 359 P CB 0.605 32.056 31.700 -0.415 0.000 1.074 360 A N 0.691 123.448 122.820 -0.105 0.000 2.366 360 A HA 0.306 4.625 4.320 -0.002 0.000 0.249 360 A C 0.459 178.005 177.584 -0.064 0.000 1.084 360 A CA -0.123 51.873 52.037 -0.069 0.000 0.794 360 A CB -0.820 18.156 19.000 -0.040 0.000 1.034 360 A HN 0.564 nan 8.150 nan 0.000 0.491 361 T N 3.366 117.890 114.554 -0.049 0.000 2.934 361 T HA 0.288 4.636 4.350 -0.002 0.000 0.306 361 T C -2.214 172.463 174.700 -0.038 0.000 1.042 361 T CA 0.116 62.192 62.100 -0.039 0.000 1.145 361 T CB -0.213 68.641 68.868 -0.023 0.000 0.982 361 T HN 0.479 nan 8.240 nan 0.000 0.544 362 P HA 0.203 nan 4.420 nan 0.000 0.268 362 P C 0.052 177.322 177.300 -0.049 0.000 1.204 362 P CA -0.064 63.004 63.100 -0.053 0.000 0.768 362 P CB 0.590 32.244 31.700 -0.078 0.000 0.842 363 S N -0.292 115.382 115.700 -0.044 0.000 2.512 363 S HA 0.168 4.636 4.470 -0.002 0.000 0.216 363 S C 0.539 175.112 174.600 -0.045 0.000 1.006 363 S CA 0.015 58.193 58.200 -0.037 0.000 0.915 363 S CB -0.006 63.181 63.200 -0.023 0.000 0.824 363 S HN 0.685 nan 8.310 nan 0.000 0.497 364 S N -0.508 115.155 115.700 -0.063 0.000 2.643 364 S HA 0.511 4.980 4.470 -0.002 0.000 0.270 364 S C 0.339 174.854 174.600 -0.141 0.000 1.166 364 S CA -0.822 57.332 58.200 -0.077 0.000 0.815 364 S CB 0.251 63.426 63.200 -0.042 0.000 1.139 364 S HN 0.041 nan 8.310 nan 0.000 0.472 365 L N 0.676 121.787 121.223 -0.187 0.000 2.083 365 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 365 L C 2.410 179.001 176.870 -0.466 0.000 1.083 365 L CA 1.518 56.111 54.840 -0.411 0.000 0.752 365 L CB -0.700 41.127 42.059 -0.387 0.000 0.899 365 L HN 0.718 nan 8.230 nan 0.000 0.433 366 E N 0.250 120.389 120.200 -0.100 0.000 2.097 366 E HA -0.221 4.127 4.350 -0.002 0.000 0.196 366 E C 1.794 178.424 176.600 0.050 0.000 1.000 366 E CA 1.296 57.762 56.400 0.109 0.000 0.804 366 E CB -0.279 29.482 29.700 0.102 0.000 0.740 366 E HN 0.411 nan 8.360 nan 0.000 0.454 367 D N -0.541 119.840 120.400 -0.031 0.000 2.144 367 D HA -0.084 4.554 4.640 -0.002 0.000 0.200 367 D C 1.970 178.247 176.300 -0.039 0.000 0.978 367 D CA 0.645 54.636 54.000 -0.015 0.000 0.833 367 D CB -0.175 40.608 40.800 -0.029 0.000 0.961 367 D HN 0.047 nan 8.370 nan 0.000 0.470 368 V N 0.724 120.541 119.914 -0.162 0.000 2.343 368 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 368 V C 2.210 178.250 176.094 -0.090 0.000 1.051 368 V CA 1.341 63.528 62.300 -0.188 0.000 1.036 368 V CB -0.686 30.928 31.823 -0.349 0.000 0.654 368 V HN 0.145 nan 8.190 nan 0.000 0.451 369 F N 0.579 120.534 119.950 0.009 0.000 2.134 369 F HA -0.190 4.336 4.527 -0.003 0.000 0.299 369 F C 2.534 178.347 175.800 0.022 0.000 1.097 369 F CA 1.121 59.127 58.000 0.010 0.000 1.264 369 F CB -0.599 38.402 39.000 0.001 0.000 1.001 369 F HN 0.133 nan 8.300 nan 0.000 0.479 370 A N 0.634 123.583 122.820 0.215 0.000 1.902 370 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 370 A C 2.137 179.809 177.584 0.146 0.000 1.181 370 A CA 1.561 53.685 52.037 0.145 0.000 0.623 370 A CB -1.047 18.022 19.000 0.116 0.000 0.818 370 A HN 0.411 nan 8.150 nan 0.000 0.443 371 I N -0.494 120.167 120.570 0.153 0.000 2.252 371 I HA -0.239 3.929 4.170 -0.002 0.000 0.245 371 I C 2.270 178.515 176.117 0.214 0.000 1.102 371 I CA 1.895 63.331 61.300 0.226 0.000 1.385 371 I CB -0.423 37.656 38.000 0.132 0.000 1.064 371 I HN 0.422 nan 8.210 nan 0.000 0.414 372 D N 0.951 121.438 120.400 0.145 0.000 2.097 372 D HA -0.247 4.392 4.640 -0.002 0.000 0.195 372 D C 2.076 178.431 176.300 0.091 0.000 0.989 372 D CA 1.318 55.391 54.000 0.121 0.000 0.827 372 D CB -0.077 40.800 40.800 0.130 0.000 0.966 372 D HN 0.140 nan 8.370 nan 0.000 0.456 373 N N 0.233 118.985 118.700 0.088 0.000 2.084 373 N HA -0.221 4.518 4.740 -0.002 0.000 0.190 373 N C 1.730 177.229 175.510 -0.018 0.000 1.030 373 N CA 1.306 54.379 53.050 0.037 0.000 0.849 373 N CB -0.162 38.350 38.487 0.042 0.000 1.012 373 N HN 0.149 nan 8.380 nan 0.000 0.423 374 E N 0.570 120.745 120.200 -0.041 0.000 2.106 374 E HA 0.026 4.375 4.350 -0.002 0.000 0.192 374 E C 1.783 178.169 176.600 -0.355 0.000 0.984 374 E CA 1.293 57.560 56.400 -0.222 0.000 0.806 374 E CB -0.474 29.051 29.700 -0.292 0.000 0.750 374 E HN 0.412 nan 8.360 nan 0.000 0.458 375 A N 0.530 123.259 122.820 -0.152 0.000 1.930 375 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 375 A C 2.192 179.756 177.584 -0.033 0.000 1.175 375 A CA 1.521 53.544 52.037 -0.024 0.000 0.627 375 A CB -0.409 18.711 19.000 0.200 0.000 0.815 375 A HN 0.180 nan 8.150 nan 0.000 0.443 376 R N -0.521 119.966 120.500 -0.021 0.000 2.081 376 R HA -0.034 4.304 4.340 -0.002 0.000 0.235 376 R C 1.984 178.258 176.300 -0.045 0.000 1.131 376 R CA 1.636 57.726 56.100 -0.016 0.000 0.960 376 R CB -0.446 29.853 30.300 -0.003 0.000 0.856 376 R HN 0.571 nan 8.270 nan 0.000 0.436 377 I N 0.772 121.297 120.570 -0.076 0.000 2.226 377 I HA -0.283 3.885 4.170 -0.002 0.000 0.245 377 I C 2.431 178.487 176.117 -0.102 0.000 1.100 377 I CA 1.196 62.446 61.300 -0.084 0.000 1.374 377 I CB -0.324 37.619 38.000 -0.096 0.000 1.057 377 I HN 0.222 nan 8.210 nan 0.000 0.413 378 Q N 0.702 120.415 119.800 -0.145 0.000 2.084 378 Q HA -0.172 4.166 4.340 -0.002 0.000 0.202 378 Q C 2.479 178.418 176.000 -0.102 0.000 0.978 378 Q CA 1.833 57.549 55.803 -0.145 0.000 0.844 378 Q CB -0.408 28.234 28.738 -0.159 0.000 0.898 378 Q HN 0.567 nan 8.270 nan 0.000 0.426 379 A N 1.426 124.212 122.820 -0.057 0.000 1.877 379 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 379 A C 2.400 179.961 177.584 -0.038 0.000 1.186 379 A CA 1.996 54.014 52.037 -0.031 0.000 0.620 379 A CB -0.826 18.172 19.000 -0.004 0.000 0.822 379 A HN 0.379 nan 8.150 nan 0.000 0.443 380 A N -0.220 122.578 122.820 -0.037 0.000 1.948 380 A HA 0.080 4.399 4.320 -0.002 0.000 0.220 380 A C 2.472 180.031 177.584 -0.041 0.000 1.177 380 A CA 2.321 54.340 52.037 -0.031 0.000 0.636 380 A CB -0.961 18.022 19.000 -0.028 0.000 0.815 380 A HN 1.085 nan 8.150 nan 0.000 0.449 381 A N -0.240 122.542 122.820 -0.064 0.000 1.873 381 A HA 0.007 4.326 4.320 -0.002 0.000 0.215 381 A C 2.146 179.684 177.584 -0.076 0.000 1.186 381 A CA 1.422 53.415 52.037 -0.074 0.000 0.616 381 A CB -0.591 18.346 19.000 -0.105 0.000 0.823 381 A HN 0.477 nan 8.150 nan 0.000 0.442 382 L N -0.974 120.195 121.223 -0.091 0.000 2.083 382 L HA -0.156 4.182 4.340 -0.002 0.000 0.209 382 L C 2.752 179.596 176.870 -0.042 0.000 1.083 382 L CA 1.312 56.105 54.840 -0.078 0.000 0.752 382 L CB -0.527 41.485 42.059 -0.080 0.000 0.899 382 L HN 0.454 nan 8.230 nan 0.000 0.433 383 M N -0.279 119.302 119.600 -0.031 0.000 2.358 383 M HA -0.154 4.325 4.480 -0.002 0.000 0.264 383 M C 1.936 178.230 176.300 -0.011 0.000 1.064 383 M CA 1.623 56.915 55.300 -0.013 0.000 1.093 383 M CB -0.394 32.204 32.600 -0.004 0.000 1.401 383 M HN 0.247 nan 8.290 nan 0.000 0.440 384 E N 0.275 120.463 120.200 -0.020 0.000 2.051 384 E HA 0.005 4.354 4.350 -0.002 0.000 0.189 384 E C 0.933 177.524 176.600 -0.015 0.000 0.979 384 E CA 0.278 56.669 56.400 -0.016 0.000 0.803 384 E CB -0.200 29.488 29.700 -0.022 0.000 0.761 384 E HN 0.405 nan 8.360 nan 0.000 0.451 385 S N 0.000 115.687 115.700 -0.022 0.000 2.498 385 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 385 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 385 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 385 S HN 0.000 nan 8.310 nan 0.000 0.517