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 3bhk_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTKI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 2 T N 2.025 116.575 114.554 -0.006 0.000 2.833 2 T HA 0.384 4.737 4.350 0.005 0.000 0.297 2 T C -0.584 174.032 174.700 -0.141 0.000 1.015 2 T CA -0.312 61.723 62.100 -0.108 0.000 0.963 2 T CB 0.740 69.513 68.868 -0.158 0.000 0.955 2 T HN 0.407 nan 8.240 nan 0.000 0.449 3 H N 2.330 121.251 119.070 -0.249 0.000 2.551 3 H HA 0.621 5.180 4.556 0.005 0.000 0.358 3 H C -1.030 174.067 175.328 -0.385 0.000 1.151 3 H CA -0.155 55.803 56.048 -0.150 0.000 1.374 3 H CB 0.401 30.112 29.762 -0.086 0.000 1.473 3 H HN 0.437 nan 8.280 nan 0.000 0.574 4 F N 1.078 120.797 119.950 -0.385 0.000 2.611 4 F HA 0.181 4.711 4.527 0.005 0.000 0.324 4 F C 1.070 176.696 175.800 -0.291 0.000 1.061 4 F CA -0.719 57.150 58.000 -0.218 0.000 0.954 4 F CB 1.738 40.656 39.000 -0.137 0.000 1.301 4 F HN 0.571 nan 8.300 nan 0.000 0.482 5 D N 0.125 120.576 120.400 0.085 0.000 2.137 5 D HA 0.065 4.708 4.640 0.005 0.000 0.202 5 D C -0.115 176.198 176.300 0.022 0.000 0.970 5 D CA 1.535 55.559 54.000 0.040 0.000 0.837 5 D CB 0.363 41.195 40.800 0.054 0.000 0.981 5 D HN 0.021 nan 8.370 nan 0.000 0.475 6 V N 0.918 120.857 119.914 0.042 0.000 2.888 6 V HA 0.384 4.507 4.120 0.005 0.000 0.309 6 V C -0.426 175.639 176.094 -0.049 0.000 1.114 6 V CA -0.764 61.534 62.300 -0.004 0.000 0.940 6 V CB 2.974 34.786 31.823 -0.018 0.000 1.021 6 V HN -0.116 nan 8.190 nan 0.000 0.426 7 I N 3.400 123.931 120.570 -0.064 0.000 2.433 7 I HA 0.551 4.724 4.170 0.005 0.000 0.292 7 I C -0.857 175.209 176.117 -0.085 0.000 1.001 7 I CA -0.904 60.320 61.300 -0.126 0.000 1.119 7 I CB 2.217 40.170 38.000 -0.079 0.000 1.289 7 I HN 0.291 nan 8.210 nan 0.000 0.438 8 V N 7.171 127.015 119.914 -0.117 0.000 2.384 8 V HA 0.318 4.441 4.120 0.005 0.000 0.287 8 V C -0.101 175.957 176.094 -0.060 0.000 1.020 8 V CA -0.682 61.575 62.300 -0.071 0.000 0.850 8 V CB 1.832 33.605 31.823 -0.083 0.000 0.987 8 V HN 0.363 nan 8.190 nan 0.000 0.436 9 V N 4.200 124.117 119.914 0.005 0.000 2.350 9 V HA 0.818 4.941 4.120 0.005 0.000 0.276 9 V C 0.642 176.757 176.094 0.035 0.000 1.028 9 V CA 0.330 62.646 62.300 0.027 0.000 0.860 9 V CB 0.842 32.759 31.823 0.156 0.000 0.990 9 V HN 1.252 nan 8.190 nan 0.000 0.453 10 G N 4.441 113.238 108.800 -0.005 0.000 3.055 10 G HA2 0.203 4.166 3.960 0.005 0.000 0.654 10 G HA3 0.203 4.166 3.960 0.005 0.000 0.654 10 G C -0.127 174.787 174.900 0.024 0.000 1.134 10 G CA -0.295 44.823 45.100 0.031 0.000 1.049 10 G HN 1.475 nan 8.290 nan 0.000 0.458 11 A N 1.742 124.572 122.820 0.017 0.000 3.282 11 A HA 0.787 5.110 4.320 0.005 0.000 0.287 11 A C 1.367 178.964 177.584 0.021 0.000 1.366 11 A CA 1.087 53.123 52.037 -0.003 0.000 1.069 11 A CB -0.169 18.811 19.000 -0.033 0.000 1.109 11 A HN 1.926 nan 8.150 nan 0.000 0.638 12 G N -0.316 108.515 108.800 0.051 0.000 3.022 12 G HA2 0.347 4.310 3.960 0.005 0.000 0.157 12 G HA3 0.347 4.310 3.960 0.005 0.000 0.157 12 G C 1.212 176.080 174.900 -0.052 0.000 1.468 12 G CA 0.644 45.755 45.100 0.018 0.000 1.058 12 G HN 0.312 nan 8.290 nan 0.000 0.581 13 S N 0.082 115.790 115.700 0.014 0.000 2.359 13 S HA -0.161 4.312 4.470 0.005 0.000 0.223 13 S C 2.468 176.968 174.600 -0.168 0.000 1.039 13 S CA 1.777 59.970 58.200 -0.013 0.000 1.042 13 S CB -0.278 62.942 63.200 0.033 0.000 0.915 13 S HN 0.332 nan 8.310 nan 0.000 0.439 14 M N 0.902 120.370 119.600 -0.219 0.000 2.193 14 M HA 0.123 4.606 4.480 0.005 0.000 0.265 14 M C 2.586 178.790 176.300 -0.161 0.000 1.071 14 M CA 1.422 56.564 55.300 -0.263 0.000 1.140 14 M CB -2.152 30.259 32.600 -0.316 0.000 1.369 14 M HN 0.431 nan 8.290 nan 0.000 0.423 15 G N -0.018 108.727 108.800 -0.092 0.000 2.422 15 G HA2 -0.219 3.744 3.960 0.005 0.000 0.218 15 G HA3 -0.219 3.744 3.960 0.005 0.000 0.218 15 G C 1.592 176.440 174.900 -0.088 0.000 1.146 15 G CA 0.836 45.894 45.100 -0.071 0.000 0.769 15 G HN 0.322 nan 8.290 nan 0.000 0.547 16 M N 1.263 120.818 119.600 -0.075 0.000 2.254 16 M HA 0.293 4.776 4.480 0.005 0.000 0.265 16 M C 2.628 178.834 176.300 -0.157 0.000 1.066 16 M CA 1.298 56.563 55.300 -0.058 0.000 1.123 16 M CB -0.273 32.331 32.600 0.006 0.000 1.388 16 M HN 0.220 nan 8.290 nan 0.000 0.425 17 A N -0.452 122.207 122.820 -0.269 0.000 1.930 17 A HA 0.062 4.385 4.320 0.005 0.000 0.217 17 A C 2.320 179.677 177.584 -0.378 0.000 1.175 17 A CA 1.792 53.454 52.037 -0.625 0.000 0.627 17 A CB -1.272 17.431 19.000 -0.496 0.000 0.815 17 A HN 0.567 nan 8.150 nan 0.000 0.443 18 A N -0.428 122.254 122.820 -0.230 0.000 1.898 18 A HA 0.150 4.473 4.320 0.005 0.000 0.216 18 A C 2.400 179.907 177.584 -0.128 0.000 1.181 18 A CA 1.830 53.771 52.037 -0.159 0.000 0.620 18 A CB -1.352 17.576 19.000 -0.120 0.000 0.819 18 A HN 0.708 nan 8.150 nan 0.000 0.442 19 G N -1.475 107.259 108.800 -0.109 0.000 2.418 19 G HA2 -0.288 3.675 3.960 0.005 0.000 0.217 19 G HA3 -0.288 3.675 3.960 0.005 0.000 0.217 19 G C 1.554 176.421 174.900 -0.054 0.000 1.158 19 G CA 1.299 46.353 45.100 -0.076 0.000 0.771 19 G HN 0.667 nan 8.290 nan 0.000 0.545 20 Y N 0.894 121.073 120.300 -0.203 0.000 2.181 20 Y HA -0.128 4.425 4.550 0.005 0.000 0.288 20 Y C 2.976 178.785 175.900 -0.152 0.000 1.146 20 Y CA 2.094 60.090 58.100 -0.173 0.000 1.164 20 Y CB -0.048 38.225 38.460 -0.312 0.000 0.982 20 Y HN 0.131 nan 8.280 nan 0.000 0.515 21 Q N 0.547 120.185 119.800 -0.271 0.000 2.084 21 Q HA -0.157 4.186 4.340 0.005 0.000 0.202 21 Q C 2.417 178.270 176.000 -0.246 0.000 0.978 21 Q CA 1.835 57.453 55.803 -0.308 0.000 0.844 21 Q CB -0.464 28.182 28.738 -0.154 0.000 0.898 21 Q HN 0.586 nan 8.270 nan 0.000 0.426 22 L N -0.057 121.064 121.223 -0.170 0.000 2.027 22 L HA -0.129 4.214 4.340 0.005 0.000 0.206 22 L C 2.515 179.313 176.870 -0.120 0.000 1.074 22 L CA 1.072 55.842 54.840 -0.117 0.000 0.745 22 L CB -0.700 41.310 42.059 -0.081 0.000 0.898 22 L HN 0.106 nan 8.230 nan 0.000 0.433 23 A N 0.186 122.927 122.820 -0.131 0.000 1.908 23 A HA -0.279 4.044 4.320 0.005 0.000 0.218 23 A C 2.355 179.856 177.584 -0.139 0.000 1.181 23 A CA 2.076 54.052 52.037 -0.101 0.000 0.627 23 A CB -0.511 18.449 19.000 -0.068 0.000 0.818 23 A HN 0.330 nan 8.150 nan 0.000 0.445 24 K N -0.464 119.780 120.400 -0.261 0.000 2.211 24 K HA -0.159 4.164 4.320 0.005 0.000 0.204 24 K C 1.651 178.159 176.600 -0.153 0.000 1.047 24 K CA 1.609 57.736 56.287 -0.267 0.000 0.935 24 K CB -0.128 32.085 32.500 -0.478 0.000 0.728 24 K HN 0.635 nan 8.250 nan 0.000 0.452 25 Q N -1.115 118.607 119.800 -0.130 0.000 2.246 25 Q HA 0.128 4.471 4.340 0.005 0.000 0.202 25 Q C 0.417 176.386 176.000 -0.051 0.000 0.883 25 Q CA 0.356 56.111 55.803 -0.080 0.000 0.952 25 Q CB 1.004 29.698 28.738 -0.073 0.000 1.078 25 Q HN 0.552 nan 8.270 nan 0.000 0.493 26 G N 0.611 109.382 108.800 -0.048 0.000 2.148 26 G HA2 -0.252 3.711 3.960 0.005 0.000 0.254 26 G HA3 -0.252 3.711 3.960 0.005 0.000 0.254 26 G C 0.147 175.041 174.900 -0.010 0.000 0.981 26 G CA 0.009 45.095 45.100 -0.023 0.000 0.670 26 G HN 0.248 nan 8.290 nan 0.000 0.528 27 V N 1.102 121.006 119.914 -0.017 0.000 2.488 27 V HA 0.255 4.378 4.120 0.005 0.000 0.277 27 V C 1.156 177.268 176.094 0.030 0.000 1.046 27 V CA -0.117 62.184 62.300 0.002 0.000 0.986 27 V CB 1.551 33.366 31.823 -0.012 0.000 0.989 27 V HN 0.385 nan 8.190 nan 0.000 0.475 28 K N 3.878 124.316 120.400 0.063 0.000 2.351 28 K HA 0.184 4.508 4.320 0.005 0.000 0.287 28 K C -0.245 176.484 176.600 0.216 0.000 1.068 28 K CA 0.123 56.491 56.287 0.135 0.000 0.998 28 K CB 0.065 32.632 32.500 0.112 0.000 0.968 28 K HN 0.814 nan 8.250 nan 0.000 0.464 29 T N 4.639 119.288 114.554 0.159 0.000 2.863 29 T HA 0.369 4.722 4.350 0.005 0.000 0.285 29 T C -1.226 173.327 174.700 -0.244 0.000 1.009 29 T CA -0.750 61.353 62.100 0.005 0.000 0.989 29 T CB 1.250 70.089 68.868 -0.049 0.000 1.004 29 T HN 0.461 nan 8.240 nan 0.000 0.455 30 L N 3.701 124.568 121.223 -0.594 0.000 2.333 30 L HA 0.711 5.054 4.340 0.005 0.000 0.280 30 L C -1.746 174.840 176.870 -0.475 0.000 1.004 30 L CA -0.621 53.700 54.840 -0.866 0.000 0.820 30 L CB 0.913 41.984 42.059 -1.646 0.000 1.247 30 L HN 0.531 nan 8.230 nan 0.000 0.416 31 L N 5.764 126.780 121.223 -0.347 0.000 2.307 31 L HA 0.692 5.035 4.340 0.005 0.000 0.284 31 L C -0.732 175.985 176.870 -0.255 0.000 1.023 31 L CA -0.489 54.209 54.840 -0.236 0.000 0.810 31 L CB 1.982 43.950 42.059 -0.152 0.000 1.231 31 L HN 0.343 nan 8.230 nan 0.000 0.423 32 V N 1.796 121.575 119.914 -0.224 0.000 2.487 32 V HA 0.480 4.603 4.120 0.005 0.000 0.298 32 V C -0.934 175.052 176.094 -0.180 0.000 1.028 32 V CA -0.528 61.632 62.300 -0.233 0.000 0.860 32 V CB 1.842 33.514 31.823 -0.252 0.000 0.991 32 V HN 0.720 nan 8.190 nan 0.000 0.427 33 D N 2.595 122.875 120.400 -0.200 0.000 2.671 33 D HA 0.690 5.333 4.640 0.005 0.000 0.232 33 D C 0.775 176.871 176.300 -0.341 0.000 1.114 33 D CA -0.092 53.785 54.000 -0.204 0.000 0.858 33 D CB 2.409 43.140 40.800 -0.115 0.000 1.544 33 D HN 0.548 nan 8.370 nan 0.000 0.471 34 A N 2.166 124.692 122.820 -0.490 0.000 2.067 34 A HA 0.093 4.416 4.320 0.005 0.000 0.219 34 A C 0.152 176.999 177.584 -1.230 0.000 1.158 34 A CA 1.158 52.680 52.037 -0.859 0.000 0.661 34 A CB -0.350 17.975 19.000 -1.126 0.000 0.801 34 A HN 0.463 nan 8.150 nan 0.000 0.452 35 F N -2.250 117.459 119.950 -0.401 0.000 3.233 35 F HA 0.513 5.043 4.527 0.005 0.000 0.324 35 F C -0.414 175.042 175.800 -0.572 0.000 1.443 35 F CA -1.142 56.580 58.000 -0.462 0.000 1.043 35 F CB 0.415 38.982 39.000 -0.722 0.000 1.662 35 F HN -0.125 nan 8.300 nan 0.000 0.447 36 D N 0.875 121.205 120.400 -0.118 0.000 2.378 36 D HA 0.388 5.031 4.640 0.005 0.000 0.265 36 D C -2.880 173.528 176.300 0.179 0.000 1.229 36 D CA -2.283 51.661 54.000 -0.093 0.000 0.914 36 D CB 0.816 41.567 40.800 -0.083 0.000 1.140 36 D HN -0.091 nan 8.370 nan 0.000 0.516 37 P HA 0.209 nan 4.420 nan 0.000 0.268 37 P C -2.491 174.850 177.300 0.067 0.000 1.205 37 P CA -1.011 62.220 63.100 0.219 0.000 0.771 37 P CB 0.171 31.939 31.700 0.113 0.000 0.858 38 P HA 0.171 nan 4.420 nan 0.000 0.279 38 P C -0.885 176.530 177.300 0.193 0.000 1.239 38 P CA 0.100 63.243 63.100 0.071 0.000 0.789 38 P CB 0.658 32.358 31.700 -0.001 0.000 0.933 39 H N -1.582 117.690 119.070 0.337 0.000 3.043 39 H HA 0.620 5.179 4.556 0.005 0.000 0.302 39 H C 0.403 175.625 175.328 -0.177 0.000 1.506 39 H CA -0.656 55.417 56.048 0.041 0.000 1.282 39 H CB 0.133 29.900 29.762 0.009 0.000 1.914 39 H HN 0.273 nan 8.280 nan 0.000 0.625 40 T N -3.003 111.435 114.554 -0.194 0.000 3.174 40 T HA 0.248 4.601 4.350 0.005 0.000 0.269 40 T C -0.115 174.195 174.700 -0.650 0.000 1.017 40 T CA -0.186 61.460 62.100 -0.756 0.000 0.899 40 T CB -1.027 67.499 68.868 -0.570 0.000 1.077 40 T HN 0.636 nan 8.240 nan 0.000 0.552 41 N N 0.307 118.937 118.700 -0.116 0.000 2.254 41 N HA 0.334 5.077 4.740 0.005 0.000 0.190 41 N C 1.291 176.973 175.510 0.287 0.000 1.107 41 N CA -0.039 52.967 53.050 -0.072 0.000 0.869 41 N CB 0.573 38.703 38.487 -0.595 0.000 0.983 41 N HN 0.494 nan 8.380 nan 0.000 0.487 42 G N -0.404 108.552 108.800 0.259 0.000 3.271 42 G HA2 0.187 4.150 3.960 0.005 0.000 0.174 42 G HA3 0.187 4.150 3.960 0.005 0.000 0.174 42 G C 0.341 175.356 174.900 0.192 0.000 1.385 42 G CA -0.267 45.041 45.100 0.347 0.000 0.979 42 G HN 0.073 nan 8.290 nan 0.000 0.610 43 S N -0.138 115.626 115.700 0.107 0.000 2.559 43 S HA 0.127 4.600 4.470 0.005 0.000 0.226 43 S C 1.197 175.815 174.600 0.031 0.000 1.000 43 S CA -0.137 58.123 58.200 0.100 0.000 0.948 43 S CB -0.041 63.276 63.200 0.195 0.000 0.870 43 S HN 0.713 nan 8.310 nan 0.000 0.497 44 H N 0.990 120.108 119.070 0.081 0.000 2.549 44 H HA 0.246 4.805 4.556 0.005 0.000 0.279 44 H C 0.574 175.818 175.328 -0.141 0.000 1.018 44 H CA -0.281 55.734 56.048 -0.055 0.000 1.175 44 H CB -0.174 29.596 29.762 0.013 0.000 1.485 44 H HN 0.496 nan 8.280 nan 0.000 0.543 45 H N -0.239 118.713 119.070 -0.198 0.000 2.584 45 H HA 0.413 4.972 4.556 0.005 0.000 0.299 45 H C 1.020 176.290 175.328 -0.097 0.000 1.548 45 H CA -0.122 55.848 56.048 -0.129 0.000 1.544 45 H CB 0.299 29.981 29.762 -0.134 0.000 1.732 45 H HN 0.187 nan 8.280 nan 0.000 0.813 46 G N -0.329 108.448 108.800 -0.037 0.000 2.157 46 G HA2 -0.290 3.673 3.960 0.005 0.000 0.239 46 G HA3 -0.290 3.673 3.960 0.005 0.000 0.239 46 G C 0.077 174.959 174.900 -0.030 0.000 0.982 46 G CA 0.740 45.815 45.100 -0.041 0.000 0.650 46 G HN 0.740 nan 8.290 nan 0.000 0.527 47 D N -1.391 118.973 120.400 -0.060 0.000 3.587 47 D HA -0.207 4.436 4.640 0.005 0.000 0.199 47 D C 1.107 177.273 176.300 -0.223 0.000 1.393 47 D CA 3.461 57.416 54.000 -0.075 0.000 2.278 47 D CB -1.652 39.172 40.800 0.040 0.000 1.271 47 D HN 1.704 nan 8.370 nan 0.000 0.427 48 T N -1.603 112.707 114.554 -0.407 0.000 2.908 48 T HA 0.746 5.099 4.350 0.005 0.000 0.290 48 T C -0.616 173.716 174.700 -0.612 0.000 1.034 48 T CA -0.926 60.774 62.100 -0.667 0.000 1.010 48 T CB 3.376 71.677 68.868 -0.946 0.000 1.068 48 T HN 0.022 nan 8.240 nan 0.000 0.481 49 K N 1.635 121.832 120.400 -0.339 0.000 2.498 49 K HA 0.449 4.773 4.320 0.005 0.000 0.254 49 K C -0.912 175.790 176.600 0.169 0.000 0.933 49 K CA -0.815 55.468 56.287 -0.006 0.000 0.806 49 K CB 2.399 34.788 32.500 -0.184 0.000 1.301 49 K HN 0.532 nan 8.250 nan 0.000 0.432 50 I N 2.729 123.403 120.570 0.175 0.000 2.519 50 I HA 0.309 4.482 4.170 0.005 0.000 0.287 50 I C 0.588 176.696 176.117 -0.016 0.000 1.047 50 I CA -0.565 60.729 61.300 -0.009 0.000 1.381 50 I CB 0.602 38.477 38.000 -0.207 0.000 1.417 50 I HN 0.584 nan 8.210 nan 0.000 0.540 51 I N 6.859 127.419 120.570 -0.016 0.000 2.436 51 I HA 0.427 4.600 4.170 0.005 0.000 0.289 51 I C -0.548 175.529 176.117 -0.067 0.000 1.010 51 I CA -0.514 60.771 61.300 -0.025 0.000 1.098 51 I CB 0.905 38.911 38.000 0.009 0.000 1.266 51 I HN 0.577 nan 8.210 nan 0.000 0.434 52 R N 5.099 125.577 120.500 -0.036 0.000 2.803 52 R HA 0.499 4.842 4.340 0.005 0.000 0.276 52 R C -0.348 176.004 176.300 0.087 0.000 0.978 52 R CA -0.579 55.489 56.100 -0.054 0.000 0.939 52 R CB 1.855 32.209 30.300 0.089 0.000 1.179 52 R HN 0.746 nan 8.270 nan 0.000 0.472 53 H N 0.104 119.220 119.070 0.077 0.000 2.430 53 H HA 0.262 4.821 4.556 0.004 0.000 0.297 53 H C 0.191 175.590 175.328 0.118 0.000 1.016 53 H CA -0.036 56.050 56.048 0.064 0.000 1.294 53 H CB 0.525 30.306 29.762 0.032 0.000 1.465 53 H HN 0.545 nan 8.280 nan 0.000 0.547 54 A N 1.372 124.310 122.820 0.196 0.000 2.444 54 A HA 0.094 4.417 4.320 0.005 0.000 0.273 54 A C -1.244 176.430 177.584 0.151 0.000 1.136 54 A CA 0.314 52.427 52.037 0.127 0.000 0.799 54 A CB -0.802 18.221 19.000 0.038 0.000 1.081 54 A HN 0.479 nan 8.150 nan 0.000 0.509 55 Y N 2.530 122.828 120.300 -0.003 0.000 2.402 55 Y HA 0.413 4.966 4.550 0.005 0.000 0.332 55 Y C 1.444 177.293 175.900 -0.084 0.000 0.960 55 Y CA -0.020 58.075 58.100 -0.008 0.000 1.228 55 Y CB 1.404 39.929 38.460 0.108 0.000 1.120 55 Y HN 0.768 nan 8.280 nan 0.000 0.491 56 G N 2.739 111.194 108.800 -0.574 0.000 2.470 56 G HA2 -0.210 3.753 3.960 0.005 0.000 0.220 56 G HA3 -0.210 3.753 3.960 0.005 0.000 0.220 56 G C 0.989 175.728 174.900 -0.269 0.000 1.121 56 G CA 0.624 45.340 45.100 -0.639 0.000 0.766 56 G HN 0.616 nan 8.290 nan 0.000 0.553 57 E N -0.520 119.433 120.200 -0.412 0.000 2.435 57 E HA 0.372 4.725 4.350 0.005 0.000 0.195 57 E C 0.936 177.600 176.600 0.107 0.000 1.029 57 E CA 0.658 56.924 56.400 -0.223 0.000 0.865 57 E CB 0.522 29.901 29.700 -0.536 0.000 0.833 57 E HN 0.359 nan 8.360 nan 0.000 0.510 58 G N 0.607 109.523 108.800 0.192 0.000 1.950 58 G HA2 -0.033 3.930 3.960 0.005 0.000 0.231 58 G HA3 -0.033 3.930 3.960 0.005 0.000 0.231 58 G C 0.098 175.247 174.900 0.415 0.000 1.685 58 G CA -0.471 44.844 45.100 0.357 0.000 0.922 58 G HN 0.103 nan 8.290 nan 0.000 0.717 59 R N 1.463 122.117 120.500 0.255 0.000 2.200 59 R HA -0.133 4.210 4.340 0.005 0.000 0.234 59 R C 1.608 178.049 176.300 0.235 0.000 1.127 59 R CA 1.845 58.101 56.100 0.260 0.000 0.989 59 R CB -0.146 30.312 30.300 0.263 0.000 0.869 59 R HN 0.525 nan 8.270 nan 0.000 0.459 60 E N 0.695 120.995 120.200 0.167 0.000 2.472 60 E HA -0.192 4.161 4.350 0.005 0.000 0.200 60 E C 0.742 177.313 176.600 -0.048 0.000 1.046 60 E CA 0.890 57.296 56.400 0.010 0.000 0.871 60 E CB -0.480 29.115 29.700 -0.176 0.000 0.806 60 E HN 0.608 nan 8.360 nan 0.000 0.533 61 Y N 0.561 120.859 120.300 -0.002 0.000 2.511 61 Y HA 0.033 4.586 4.550 0.005 0.000 0.279 61 Y C 2.264 178.163 175.900 -0.001 0.000 1.157 61 Y CA 0.042 58.119 58.100 -0.039 0.000 1.300 61 Y CB 0.400 38.808 38.460 -0.088 0.000 1.052 61 Y HN -0.125 nan 8.280 nan 0.000 0.529 62 V N 0.978 120.925 119.914 0.055 0.000 2.261 62 V HA -0.234 3.889 4.120 0.005 0.000 0.246 62 V C -0.400 175.664 176.094 -0.050 0.000 1.047 62 V CA 1.853 64.089 62.300 -0.107 0.000 1.015 62 V CB -1.705 29.732 31.823 -0.644 0.000 0.642 62 V HN 0.266 nan 8.190 nan 0.000 0.446 63 P HA -0.165 nan 4.420 nan 0.000 0.216 63 P C 1.949 179.312 177.300 0.105 0.000 1.153 63 P CA 1.254 64.376 63.100 0.037 0.000 0.858 63 P CB -0.086 31.651 31.700 0.061 0.000 0.789 64 L N -0.562 120.763 121.223 0.169 0.000 2.083 64 L HA -0.087 4.256 4.340 0.005 0.000 0.209 64 L C 2.231 179.287 176.870 0.310 0.000 1.083 64 L CA 1.915 56.903 54.840 0.247 0.000 0.752 64 L CB -1.477 40.715 42.059 0.222 0.000 0.899 64 L HN -0.124 nan 8.230 nan 0.000 0.433 65 A N -0.760 122.272 122.820 0.353 0.000 1.898 65 A HA -0.144 4.179 4.320 0.005 0.000 0.216 65 A C 2.235 179.798 177.584 -0.034 0.000 1.181 65 A CA 1.848 53.965 52.037 0.132 0.000 0.620 65 A CB -0.769 18.283 19.000 0.088 0.000 0.819 65 A HN 0.471 nan 8.150 nan 0.000 0.442 66 L N -1.245 119.931 121.223 -0.079 0.000 2.056 66 L HA -0.134 4.209 4.340 0.005 0.000 0.207 66 L C 2.743 179.556 176.870 -0.095 0.000 1.078 66 L CA 1.518 56.243 54.840 -0.191 0.000 0.749 66 L CB -0.427 41.547 42.059 -0.141 0.000 0.901 66 L HN 0.369 nan 8.230 nan 0.000 0.433 67 R N 0.442 120.933 120.500 -0.014 0.000 2.081 67 R HA -0.107 4.236 4.340 0.005 0.000 0.235 67 R C 2.289 178.545 176.300 -0.073 0.000 1.131 67 R CA 1.973 58.076 56.100 0.005 0.000 0.960 67 R CB -0.706 29.664 30.300 0.117 0.000 0.856 67 R HN 0.151 nan 8.270 nan 0.000 0.436 68 S N 0.419 116.059 115.700 -0.099 0.000 2.382 68 S HA -0.182 4.291 4.470 0.005 0.000 0.228 68 S C 1.717 176.117 174.600 -0.334 0.000 1.027 68 S CA 1.354 59.376 58.200 -0.295 0.000 0.991 68 S CB -0.365 62.719 63.200 -0.194 0.000 0.823 68 S HN 0.392 nan 8.310 nan 0.000 0.469 69 Q N 1.652 121.378 119.800 -0.123 0.000 2.096 69 Q HA -0.160 4.183 4.340 0.005 0.000 0.204 69 Q C 1.949 177.883 176.000 -0.111 0.000 0.982 69 Q CA 1.839 57.578 55.803 -0.106 0.000 0.850 69 Q CB -0.399 28.248 28.738 -0.151 0.000 0.901 69 Q HN 0.442 nan 8.270 nan 0.000 0.422 70 E N -0.262 119.920 120.200 -0.031 0.000 2.110 70 E HA -0.124 4.229 4.350 0.005 0.000 0.193 70 E C 1.771 178.391 176.600 0.034 0.000 0.988 70 E CA 1.232 57.681 56.400 0.080 0.000 0.804 70 E CB -0.371 29.354 29.700 0.043 0.000 0.745 70 E HN 0.522 nan 8.360 nan 0.000 0.458 71 L N -1.027 120.127 121.223 -0.116 0.000 2.093 71 L HA -0.100 4.243 4.340 0.005 0.000 0.208 71 L C 2.223 179.003 176.870 -0.151 0.000 1.085 71 L CA 1.167 55.905 54.840 -0.170 0.000 0.755 71 L CB -0.455 41.404 42.059 -0.333 0.000 0.904 71 L HN 0.280 nan 8.230 nan 0.000 0.435 72 W N -1.438 119.784 121.300 -0.129 0.000 2.388 72 W HA -0.198 4.464 4.660 0.004 0.000 0.294 72 W C 2.433 178.857 176.519 -0.158 0.000 1.212 72 W CA 0.025 57.240 57.345 -0.215 0.000 1.271 72 W CB -0.336 28.895 29.460 -0.381 0.000 1.126 72 W HN 0.031 nan 8.180 nan 0.000 0.535 73 Y N 0.875 121.232 120.300 0.094 0.000 2.224 73 Y HA -0.205 4.348 4.550 0.005 0.000 0.289 73 Y C 2.215 178.158 175.900 0.073 0.000 1.146 73 Y CA 1.358 59.498 58.100 0.066 0.000 1.182 73 Y CB -0.957 37.518 38.460 0.025 0.000 0.983 73 Y HN 0.093 nan 8.280 nan 0.000 0.524 74 E N -0.587 119.740 120.200 0.213 0.000 2.047 74 E HA -0.206 4.147 4.350 0.005 0.000 0.191 74 E C 2.091 178.767 176.600 0.126 0.000 0.987 74 E CA 1.153 57.642 56.400 0.148 0.000 0.799 74 E CB -0.422 29.350 29.700 0.120 0.000 0.752 74 E HN 0.267 nan 8.360 nan 0.000 0.449 75 L N 1.729 123.007 121.223 0.091 0.000 2.046 75 L HA -0.208 4.135 4.340 0.005 0.000 0.208 75 L C 2.250 179.155 176.870 0.058 0.000 1.077 75 L CA 1.902 56.749 54.840 0.011 0.000 0.747 75 L CB -0.385 41.607 42.059 -0.112 0.000 0.896 75 L HN 0.005 nan 8.230 nan 0.000 0.432 76 E N -0.112 120.164 120.200 0.127 0.000 2.130 76 E HA -0.268 4.085 4.350 0.005 0.000 0.196 76 E C 2.084 178.757 176.600 0.122 0.000 0.998 76 E CA 1.777 58.263 56.400 0.142 0.000 0.806 76 E CB -0.090 29.751 29.700 0.234 0.000 0.738 76 E HN 0.506 nan 8.360 nan 0.000 0.459 77 K N -0.244 120.234 120.400 0.129 0.000 2.296 77 K HA -0.042 4.281 4.320 0.005 0.000 0.200 77 K C 1.760 178.416 176.600 0.093 0.000 1.048 77 K CA 1.117 57.468 56.287 0.106 0.000 0.966 77 K CB 0.102 32.664 32.500 0.103 0.000 0.754 77 K HN 0.217 nan 8.250 nan 0.000 0.466 78 E N -0.092 120.165 120.200 0.095 0.000 2.400 78 E HA -0.011 4.342 4.350 0.005 0.000 0.195 78 E C 0.509 177.168 176.600 0.098 0.000 1.012 78 E CA 0.378 56.839 56.400 0.102 0.000 0.875 78 E CB 0.655 30.430 29.700 0.126 0.000 0.859 78 E HN 0.011 nan 8.360 nan 0.000 0.498 79 T N -0.934 113.666 114.554 0.078 0.000 2.907 79 T HA 0.122 4.475 4.350 0.005 0.000 0.290 79 T C 0.453 175.180 174.700 0.045 0.000 1.066 79 T CA -0.802 61.345 62.100 0.078 0.000 1.012 79 T CB 1.159 70.054 68.868 0.044 0.000 1.184 79 T HN 0.170 nan 8.240 nan 0.000 0.522 80 H N 0.405 119.397 119.070 -0.130 0.000 2.563 80 H HA 0.217 4.776 4.556 0.005 0.000 0.264 80 H C 0.199 175.405 175.328 -0.203 0.000 0.957 80 H CA -0.051 55.896 56.048 -0.169 0.000 1.173 80 H CB -0.397 29.236 29.762 -0.215 0.000 1.420 80 H HN 0.440 nan 8.280 nan 0.000 0.551 81 H N 1.767 120.542 119.070 -0.493 0.000 2.652 81 H HA 0.183 4.742 4.556 0.005 0.000 0.349 81 H C 0.061 175.275 175.328 -0.191 0.000 1.099 81 H CA -0.281 55.541 56.048 -0.376 0.000 1.417 81 H CB 1.669 31.218 29.762 -0.355 0.000 1.457 81 H HN 0.096 nan 8.280 nan 0.000 0.568 82 K N 2.503 122.859 120.400 -0.074 0.000 2.379 82 K HA 0.055 4.379 4.320 0.005 0.000 0.284 82 K C 0.491 177.099 176.600 0.013 0.000 1.044 82 K CA -0.076 56.151 56.287 -0.100 0.000 0.974 82 K CB 0.184 32.479 32.500 -0.341 0.000 0.962 82 K HN 0.397 nan 8.250 nan 0.000 0.474 83 I N 3.495 124.138 120.570 0.121 0.000 3.194 83 I HA 0.208 4.381 4.170 0.005 0.000 0.271 83 I C 0.180 176.444 176.117 0.245 0.000 1.150 83 I CA 0.420 61.808 61.300 0.147 0.000 1.440 83 I CB -0.477 37.579 38.000 0.093 0.000 1.276 83 I HN 0.573 nan 8.210 nan 0.000 0.457 84 F N 0.642 120.645 119.950 0.087 0.000 2.591 84 F HA 0.537 5.066 4.527 0.004 0.000 0.309 84 F C -0.909 174.966 175.800 0.126 0.000 1.098 84 F CA -0.275 57.720 58.000 -0.008 0.000 0.937 84 F CB 1.944 40.855 39.000 -0.148 0.000 1.250 84 F HN -0.309 nan 8.300 nan 0.000 0.447 85 T N 4.975 119.091 114.554 -0.729 0.000 2.848 85 T HA 0.246 4.599 4.350 0.005 0.000 0.285 85 T C -0.775 173.342 174.700 -0.973 0.000 0.995 85 T CA -0.797 61.004 62.100 -0.498 0.000 0.970 85 T CB 1.521 70.381 68.868 -0.012 0.000 0.976 85 T HN 0.556 nan 8.240 nan 0.000 0.441 86 K N 2.902 122.969 120.400 -0.555 0.000 2.187 86 K HA 0.124 4.447 4.320 0.005 0.000 0.242 86 K C 1.487 178.074 176.600 -0.022 0.000 1.179 86 K CA -0.160 55.963 56.287 -0.274 0.000 1.097 86 K CB -0.209 32.385 32.500 0.156 0.000 1.634 86 K HN 0.774 nan 8.250 nan 0.000 0.335 87 T N -0.611 113.926 114.554 -0.028 0.000 3.023 87 T HA 0.120 4.473 4.350 0.005 0.000 0.266 87 T C 0.940 175.744 174.700 0.175 0.000 1.093 87 T CA 0.272 62.441 62.100 0.115 0.000 1.129 87 T CB -0.186 68.763 68.868 0.136 0.000 0.899 87 T HN 0.582 nan 8.240 nan 0.000 0.491 88 G N -0.007 108.850 108.800 0.095 0.000 2.758 88 G HA2 0.074 4.037 3.960 0.005 0.000 0.686 88 G HA3 0.074 4.037 3.960 0.005 0.000 0.686 88 G C -0.957 173.951 174.900 0.013 0.000 1.389 88 G CA -0.601 44.506 45.100 0.011 0.000 0.845 88 G HN 0.875 nan 8.290 nan 0.000 0.572 89 V N 1.495 121.313 119.914 -0.160 0.000 2.577 89 V HA 0.656 4.779 4.120 0.005 0.000 0.303 89 V C -0.033 176.077 176.094 0.027 0.000 1.042 89 V CA -0.730 61.529 62.300 -0.068 0.000 0.872 89 V CB 1.582 33.326 31.823 -0.132 0.000 0.998 89 V HN 1.155 nan 8.190 nan 0.000 0.423 90 L N 6.362 127.636 121.223 0.085 0.000 2.295 90 L HA 0.773 5.116 4.340 0.005 0.000 0.285 90 L C -0.589 176.302 176.870 0.036 0.000 1.035 90 L CA 0.102 54.996 54.840 0.091 0.000 0.806 90 L CB 1.691 43.602 42.059 -0.247 0.000 1.214 90 L HN 0.451 nan 8.230 nan 0.000 0.426 91 V N 6.444 126.404 119.914 0.078 0.000 2.487 91 V HA 0.606 4.729 4.120 0.005 0.000 0.298 91 V C -0.539 175.652 176.094 0.162 0.000 1.028 91 V CA -0.411 61.926 62.300 0.061 0.000 0.860 91 V CB 1.203 33.038 31.823 0.021 0.000 0.991 91 V HN 0.702 nan 8.190 nan 0.000 0.427 92 F N 2.145 122.179 119.950 0.141 0.000 2.664 92 F HA 1.063 5.593 4.527 0.005 0.000 0.317 92 F C -0.017 175.839 175.800 0.092 0.000 1.108 92 F CA -1.190 56.886 58.000 0.126 0.000 0.957 92 F CB 1.759 40.860 39.000 0.168 0.000 1.365 92 F HN 0.787 nan 8.300 nan 0.000 0.475 93 G N -0.087 108.933 108.800 0.366 0.000 2.451 93 G HA2 0.537 4.500 3.960 0.005 0.000 0.292 93 G HA3 0.537 4.500 3.960 0.005 0.000 0.292 93 G C -3.673 170.862 174.900 -0.609 0.000 1.427 93 G CA -1.407 43.646 45.100 -0.077 0.000 0.792 93 G HN 0.476 nan 8.290 nan 0.000 0.498 94 P HA 0.213 nan 4.420 nan 0.000 0.267 94 P C -0.243 176.926 177.300 -0.217 0.000 1.205 94 P CA 0.022 62.733 63.100 -0.649 0.000 0.765 94 P CB 0.440 31.934 31.700 -0.343 0.000 0.828 95 K N 2.504 122.848 120.400 -0.094 0.000 2.511 95 K HA 0.171 4.494 4.320 0.005 0.000 0.280 95 K C 1.429 178.021 176.600 -0.013 0.000 1.008 95 K CA 1.010 57.286 56.287 -0.019 0.000 1.050 95 K CB -0.541 31.972 32.500 0.022 0.000 0.889 95 K HN 0.822 nan 8.250 nan 0.000 0.484 96 G N 2.758 111.555 108.800 -0.005 0.000 2.175 96 G HA2 -0.323 3.640 3.960 0.005 0.000 0.265 96 G HA3 -0.323 3.640 3.960 0.005 0.000 0.265 96 G C 0.307 175.208 174.900 0.002 0.000 0.979 96 G CA 0.609 45.711 45.100 0.003 0.000 0.663 96 G HN 0.771 nan 8.290 nan 0.000 0.533 97 E N -0.604 119.589 120.200 -0.011 0.000 2.693 97 E HA 0.336 4.689 4.350 0.005 0.000 0.214 97 E C 0.123 176.726 176.600 0.006 0.000 0.990 97 E CA 0.438 56.837 56.400 -0.002 0.000 1.047 97 E CB 0.996 30.691 29.700 -0.007 0.000 1.039 97 E HN 0.262 nan 8.360 nan 0.000 0.475 98 S N 0.045 115.751 115.700 0.011 0.000 2.779 98 S HA 0.489 4.962 4.470 0.005 0.000 0.293 98 S C 0.564 175.195 174.600 0.052 0.000 1.150 98 S CA -0.273 57.953 58.200 0.044 0.000 1.057 98 S CB 1.195 64.428 63.200 0.056 0.000 1.021 98 S HN 0.202 nan 8.310 nan 0.000 0.485 99 A N 4.541 127.399 122.820 0.063 0.000 1.969 99 A HA 0.064 4.387 4.320 0.005 0.000 0.218 99 A C 1.587 179.206 177.584 0.058 0.000 1.169 99 A CA 1.214 53.281 52.037 0.050 0.000 0.635 99 A CB -0.748 18.282 19.000 0.051 0.000 0.810 99 A HN 0.916 nan 8.150 nan 0.000 0.445 100 F N 0.739 120.661 119.950 -0.048 0.000 2.102 100 F HA -0.154 4.376 4.527 0.006 0.000 0.298 100 F C 2.239 178.001 175.800 -0.064 0.000 1.105 100 F CA 2.009 59.963 58.000 -0.078 0.000 1.239 100 F CB -0.391 38.554 39.000 -0.092 0.000 0.991 100 F HN 0.029 nan 8.300 nan 0.000 0.474 101 V N 0.501 120.368 119.914 -0.080 0.000 2.358 101 V HA -0.272 3.851 4.120 0.005 0.000 0.246 101 V C 2.749 178.759 176.094 -0.141 0.000 1.047 101 V CA 1.691 63.901 62.300 -0.149 0.000 1.035 101 V CB -1.601 30.223 31.823 0.002 0.000 0.658 101 V HN 0.481 nan 8.190 nan 0.000 0.452 102 A N 0.147 122.923 122.820 -0.074 0.000 1.883 102 A HA -0.283 4.040 4.320 0.005 0.000 0.217 102 A C 2.205 179.747 177.584 -0.070 0.000 1.186 102 A CA 2.219 54.227 52.037 -0.049 0.000 0.624 102 A CB -0.517 18.473 19.000 -0.017 0.000 0.822 102 A HN 0.569 nan 8.150 nan 0.000 0.444 103 E N -0.581 119.558 120.200 -0.102 0.000 2.208 103 E HA -0.077 4.276 4.350 0.005 0.000 0.193 103 E C 1.897 178.421 176.600 -0.127 0.000 0.988 103 E CA 1.630 57.977 56.400 -0.088 0.000 0.828 103 E CB -0.429 29.228 29.700 -0.072 0.000 0.763 103 E HN 0.516 nan 8.360 nan 0.000 0.478 104 T N 0.336 114.735 114.554 -0.258 0.000 2.737 104 T HA -0.127 4.226 4.350 0.005 0.000 0.265 104 T C 1.784 176.424 174.700 -0.099 0.000 1.038 104 T CA 1.621 63.570 62.100 -0.252 0.000 1.144 104 T CB -0.187 68.427 68.868 -0.423 0.000 0.866 104 T HN 0.205 nan 8.240 nan 0.000 0.434 105 M N 0.633 120.185 119.600 -0.080 0.000 2.117 105 M HA -0.069 4.414 4.480 0.005 0.000 0.262 105 M C 2.464 178.768 176.300 0.007 0.000 1.065 105 M CA 1.272 56.561 55.300 -0.019 0.000 1.114 105 M CB -0.238 32.357 32.600 -0.009 0.000 1.361 105 M HN 0.032 nan 8.290 nan 0.000 0.408 106 E N 0.412 120.613 120.200 0.002 0.000 2.106 106 E HA -0.098 4.255 4.350 0.005 0.000 0.192 106 E C 2.125 178.763 176.600 0.063 0.000 0.984 106 E CA 1.442 57.857 56.400 0.025 0.000 0.806 106 E CB -0.282 29.430 29.700 0.019 0.000 0.750 106 E HN 0.479 nan 8.360 nan 0.000 0.458 107 A N 1.274 124.141 122.820 0.079 0.000 1.902 107 A HA -0.095 4.228 4.320 0.005 0.000 0.217 107 A C 2.404 180.110 177.584 0.202 0.000 1.181 107 A CA 2.056 54.198 52.037 0.175 0.000 0.623 107 A CB -0.562 18.523 19.000 0.142 0.000 0.818 107 A HN 0.265 nan 8.150 nan 0.000 0.443 108 A N -0.072 122.816 122.820 0.114 0.000 1.902 108 A HA -0.166 4.157 4.320 0.005 0.000 0.217 108 A C 2.111 179.758 177.584 0.106 0.000 1.181 108 A CA 1.854 53.957 52.037 0.110 0.000 0.623 108 A CB -0.428 18.612 19.000 0.067 0.000 0.818 108 A HN 0.557 nan 8.150 nan 0.000 0.443 109 K N -0.593 119.851 120.400 0.074 0.000 2.026 109 K HA -0.168 4.155 4.320 0.005 0.000 0.208 109 K C 2.111 178.729 176.600 0.030 0.000 1.048 109 K CA 1.530 57.845 56.287 0.048 0.000 0.929 109 K CB -0.158 32.361 32.500 0.030 0.000 0.713 109 K HN 0.681 nan 8.250 nan 0.000 0.439 110 E N 0.316 120.530 120.200 0.025 0.000 2.204 110 E HA -0.184 4.169 4.350 0.005 0.000 0.195 110 E C 0.712 177.171 176.600 -0.236 0.000 0.990 110 E CA 1.203 57.545 56.400 -0.096 0.000 0.821 110 E CB 0.144 29.773 29.700 -0.118 0.000 0.750 110 E HN 0.434 nan 8.360 nan 0.000 0.477 111 H N -1.212 117.882 119.070 0.040 0.000 2.592 111 H HA 0.265 4.824 4.556 0.005 0.000 0.279 111 H C -0.051 175.302 175.328 0.040 0.000 1.089 111 H CA 0.510 56.583 56.048 0.041 0.000 1.150 111 H CB 1.037 30.833 29.762 0.056 0.000 1.575 111 H HN -0.017 nan 8.280 nan 0.000 0.547 112 S N 0.906 116.670 115.700 0.106 0.000 3.631 112 S HA -0.178 4.295 4.470 0.005 0.000 0.366 112 S C 0.041 174.700 174.600 0.098 0.000 0.993 112 S CA -0.193 58.056 58.200 0.082 0.000 1.167 112 S CB -1.710 61.524 63.200 0.056 0.000 0.909 112 S HN 0.379 nan 8.310 nan 0.000 0.478 113 L N 1.268 122.561 121.223 0.117 0.000 2.436 113 L HA 0.337 4.680 4.340 0.005 0.000 0.265 113 L C 1.124 178.046 176.870 0.088 0.000 1.168 113 L CA -0.415 54.493 54.840 0.113 0.000 0.815 113 L CB 0.694 42.830 42.059 0.128 0.000 1.109 113 L HN 0.216 nan 8.230 nan 0.000 0.462 114 T N 2.687 117.293 114.554 0.085 0.000 2.737 114 T HA 0.434 4.787 4.350 0.005 0.000 0.296 114 T C -0.163 174.567 174.700 0.050 0.000 0.922 114 T CA -0.351 61.791 62.100 0.071 0.000 1.079 114 T CB 0.506 69.419 68.868 0.075 0.000 0.892 114 T HN 0.445 nan 8.240 nan 0.000 0.514 115 V N 0.616 120.566 119.914 0.060 0.000 3.147 115 V HA 0.732 4.855 4.120 0.005 0.000 0.306 115 V C -1.576 174.588 176.094 0.117 0.000 1.209 115 V CA -1.250 61.087 62.300 0.061 0.000 1.023 115 V CB 2.700 34.554 31.823 0.053 0.000 1.059 115 V HN 0.513 nan 8.190 nan 0.000 0.435 116 D N 2.229 122.744 120.400 0.191 0.000 2.256 116 D HA 0.703 5.347 4.640 0.005 0.000 0.246 116 D C -0.689 175.738 176.300 0.212 0.000 1.042 116 D CA -0.028 54.104 54.000 0.220 0.000 0.841 116 D CB 2.256 43.251 40.800 0.325 0.000 1.223 116 D HN 0.652 nan 8.370 nan 0.000 0.470 117 L N 2.688 124.001 121.223 0.150 0.000 2.322 117 L HA 0.633 4.976 4.340 0.005 0.000 0.281 117 L C -0.146 176.799 176.870 0.124 0.000 1.014 117 L CA -0.805 54.116 54.840 0.135 0.000 0.815 117 L CB 0.989 43.103 42.059 0.093 0.000 1.247 117 L HN 0.216 nan 8.230 nan 0.000 0.421 118 L N 1.059 122.366 121.223 0.140 0.000 2.568 118 L HA 0.809 5.152 4.340 0.005 0.000 0.257 118 L C -1.337 175.599 176.870 0.111 0.000 1.024 118 L CA -0.838 54.067 54.840 0.108 0.000 0.854 118 L CB 2.405 44.524 42.059 0.100 0.000 1.460 118 L HN 0.692 nan 8.230 nan 0.000 0.409 119 E N -0.088 120.157 120.200 0.076 0.000 2.408 119 E HA 0.680 5.033 4.350 0.005 0.000 0.275 119 E C 0.203 176.831 176.600 0.046 0.000 0.935 119 E CA -0.574 55.871 56.400 0.076 0.000 0.775 119 E CB 1.983 31.726 29.700 0.071 0.000 1.277 119 E HN 1.105 nan 8.360 nan 0.000 0.455 120 G N 2.292 111.121 108.800 0.048 0.000 2.651 120 G HA2 -0.468 3.495 3.960 0.005 0.000 0.315 120 G HA3 -0.468 3.495 3.960 0.005 0.000 0.315 120 G C 0.647 175.532 174.900 -0.025 0.000 1.258 120 G CA 0.988 46.093 45.100 0.009 0.000 1.002 120 G HN 0.768 nan 8.290 nan 0.000 0.551 121 D N 1.134 121.515 120.400 -0.031 0.000 2.263 121 D HA -0.003 4.640 4.640 0.005 0.000 0.208 121 D C 2.479 178.753 176.300 -0.044 0.000 0.971 121 D CA 1.700 55.673 54.000 -0.045 0.000 0.867 121 D CB -0.261 40.513 40.800 -0.044 0.000 0.929 121 D HN 0.692 nan 8.370 nan 0.000 0.492 122 E N -0.367 119.814 120.200 -0.032 0.000 2.153 122 E HA -0.143 4.210 4.350 0.005 0.000 0.194 122 E C 2.235 178.800 176.600 -0.057 0.000 0.988 122 E CA 0.560 56.929 56.400 -0.052 0.000 0.811 122 E CB 0.059 29.740 29.700 -0.032 0.000 0.746 122 E HN 0.435 nan 8.360 nan 0.000 0.466 123 I N 1.633 122.211 120.570 0.014 0.000 2.163 123 I HA -0.271 3.902 4.170 0.005 0.000 0.240 123 I C 1.930 178.107 176.117 0.101 0.000 1.081 123 I CA 1.267 62.643 61.300 0.127 0.000 1.353 123 I CB -0.373 37.690 38.000 0.104 0.000 1.054 123 I HN 0.097 nan 8.210 nan 0.000 0.407 124 N N 0.657 119.361 118.700 0.008 0.000 2.166 124 N HA -0.183 4.560 4.740 0.005 0.000 0.186 124 N C 1.762 177.255 175.510 -0.028 0.000 1.019 124 N CA 0.969 54.016 53.050 -0.005 0.000 0.856 124 N CB -0.032 38.423 38.487 -0.052 0.000 0.993 124 N HN 0.347 nan 8.380 nan 0.000 0.426 125 K N 0.963 121.320 120.400 -0.073 0.000 2.025 125 K HA -0.096 4.227 4.320 0.005 0.000 0.207 125 K C 2.183 178.668 176.600 -0.192 0.000 1.049 125 K CA 0.716 56.936 56.287 -0.112 0.000 0.933 125 K CB -0.099 32.334 32.500 -0.112 0.000 0.714 125 K HN 0.129 nan 8.250 nan 0.000 0.438 126 R N -0.042 120.269 120.500 -0.314 0.000 2.081 126 R HA -0.105 4.238 4.340 0.005 0.000 0.235 126 R C 0.064 175.944 176.300 -0.701 0.000 1.131 126 R CA 1.020 56.728 56.100 -0.653 0.000 0.960 126 R CB 0.245 29.869 30.300 -1.127 0.000 0.856 126 R HN 0.158 nan 8.270 nan 0.000 0.436 127 W N 1.657 122.881 121.300 -0.126 0.000 2.443 127 W HA 0.360 5.025 4.660 0.008 0.000 0.303 127 W C -2.556 173.936 176.519 -0.045 0.000 0.991 127 W CA -2.776 54.508 57.345 -0.102 0.000 1.522 127 W CB 0.950 30.299 29.460 -0.185 0.000 1.315 127 W HN -0.054 nan 8.180 nan 0.000 0.419 128 P HA 0.077 nan 4.420 nan 0.000 0.264 128 P C 0.983 178.251 177.300 -0.053 0.000 1.183 128 P CA 1.848 64.947 63.100 -0.003 0.000 0.763 128 P CB 0.752 32.423 31.700 -0.049 0.000 0.807 129 G N 2.350 111.104 108.800 -0.076 0.000 2.231 129 G HA2 -0.172 3.791 3.960 0.005 0.000 0.206 129 G HA3 -0.172 3.791 3.960 0.005 0.000 0.206 129 G C 0.019 174.998 174.900 0.133 0.000 0.996 129 G CA -0.485 44.511 45.100 -0.174 0.000 0.645 129 G HN 0.465 nan 8.290 nan 0.000 0.498 130 I N 2.310 122.977 120.570 0.162 0.000 2.412 130 I HA 0.552 4.725 4.170 0.005 0.000 0.296 130 I C 0.133 176.257 176.117 0.012 0.000 0.987 130 I CA -0.230 61.158 61.300 0.147 0.000 1.180 130 I CB 2.110 40.212 38.000 0.170 0.000 1.340 130 I HN 0.213 nan 8.210 nan 0.000 0.455 131 T N 3.615 118.134 114.554 -0.059 0.000 3.009 131 T HA 0.592 4.945 4.350 0.005 0.000 0.346 131 T C -0.518 174.041 174.700 -0.235 0.000 1.092 131 T CA -0.694 61.319 62.100 -0.145 0.000 1.080 131 T CB 0.647 69.419 68.868 -0.161 0.000 1.037 131 T HN 0.354 nan 8.240 nan 0.000 0.487 132 V N 0.493 120.226 119.914 -0.302 0.000 2.881 132 V HA 0.878 5.001 4.120 0.005 0.000 0.316 132 V C -2.851 172.976 176.094 -0.445 0.000 1.070 132 V CA -3.053 58.956 62.300 -0.486 0.000 0.976 132 V CB 1.116 32.504 31.823 -0.725 0.000 1.038 132 V HN 0.513 nan 8.190 nan 0.000 0.446 133 P HA 0.255 nan 4.420 nan 0.000 0.272 133 P C 0.518 177.733 177.300 -0.141 0.000 1.230 133 P CA -0.185 62.729 63.100 -0.309 0.000 0.788 133 P CB 0.469 32.011 31.700 -0.263 0.000 0.949 134 E N 0.750 120.918 120.200 -0.053 0.000 2.338 134 E HA -0.182 4.171 4.350 0.005 0.000 0.197 134 E C 0.856 177.496 176.600 0.067 0.000 1.007 134 E CA 1.129 57.528 56.400 -0.003 0.000 0.849 134 E CB -0.493 29.201 29.700 -0.009 0.000 0.774 134 E HN 0.597 nan 8.360 nan 0.000 0.506 135 N N -0.598 118.180 118.700 0.131 0.000 2.370 135 N HA -0.074 4.670 4.740 0.005 0.000 0.198 135 N C -0.322 175.352 175.510 0.273 0.000 1.156 135 N CA -0.037 53.116 53.050 0.172 0.000 0.839 135 N CB 0.096 38.678 38.487 0.158 0.000 0.989 135 N HN -0.065 nan 8.380 nan 0.000 0.468 136 Y N 1.552 121.854 120.300 0.004 0.000 2.320 136 Y HA 0.320 4.873 4.550 0.004 0.000 0.324 136 Y C 0.232 176.145 175.900 0.022 0.000 1.190 136 Y CA -1.560 56.547 58.100 0.012 0.000 1.215 136 Y CB 0.752 39.169 38.460 -0.071 0.000 1.221 136 Y HN 0.217 nan 8.280 nan 0.000 0.486 137 N N 1.101 119.893 118.700 0.153 0.000 2.453 137 N HA 0.856 5.599 4.740 0.005 0.000 0.290 137 N C -1.646 173.981 175.510 0.194 0.000 1.250 137 N CA -0.924 52.208 53.050 0.137 0.000 0.815 137 N CB 1.918 40.459 38.487 0.089 0.000 1.381 137 N HN 0.606 nan 8.380 nan 0.000 0.510 138 A N -0.514 122.422 122.820 0.193 0.000 2.606 138 A HA 0.726 5.049 4.320 0.005 0.000 0.293 138 A C -1.614 176.094 177.584 0.206 0.000 1.082 138 A CA -0.796 51.390 52.037 0.249 0.000 0.685 138 A CB 1.130 20.326 19.000 0.326 0.000 1.284 138 A HN 0.810 nan 8.150 nan 0.000 0.408 139 I N 0.731 121.421 120.570 0.199 0.000 2.478 139 I HA 0.685 4.858 4.170 0.005 0.000 0.287 139 I C -1.942 174.317 176.117 0.236 0.000 1.042 139 I CA -0.779 60.625 61.300 0.174 0.000 1.067 139 I CB 1.170 39.215 38.000 0.075 0.000 1.233 139 I HN 0.645 nan 8.210 nan 0.000 0.431 140 F N 7.609 127.636 119.950 0.128 0.000 2.444 140 F HA 0.477 5.006 4.527 0.003 0.000 0.342 140 F C -0.369 175.493 175.800 0.103 0.000 1.121 140 F CA -0.487 57.590 58.000 0.128 0.000 0.997 140 F CB 1.346 40.530 39.000 0.306 0.000 1.130 140 F HN 0.513 nan 8.300 nan 0.000 0.454 141 E N 8.577 128.367 120.200 -0.683 0.000 2.063 141 E HA 0.320 4.674 4.350 0.005 0.000 0.265 141 E C -2.045 173.987 176.600 -0.948 0.000 0.919 141 E CA -2.316 53.742 56.400 -0.570 0.000 0.756 141 E CB 1.232 30.747 29.700 -0.308 0.000 1.120 141 E HN 0.387 nan 8.360 nan 0.000 0.414 142 P HA -0.076 nan 4.420 nan 0.000 0.223 142 P C -0.037 177.203 177.300 -0.100 0.000 1.151 142 P CA 0.950 63.787 63.100 -0.439 0.000 0.787 142 P CB 0.225 31.926 31.700 0.002 0.000 0.788 143 N N -0.579 118.094 118.700 -0.045 0.000 2.270 143 N HA 0.024 4.767 4.740 0.005 0.000 0.198 143 N C 0.675 176.286 175.510 0.169 0.000 1.117 143 N CA -0.199 52.932 53.050 0.136 0.000 0.845 143 N CB 0.179 38.790 38.487 0.207 0.000 0.980 143 N HN 0.204 nan 8.380 nan 0.000 0.486 144 S N -1.210 114.439 115.700 -0.085 0.000 2.690 144 S HA 0.918 5.391 4.470 0.005 0.000 0.285 144 S C 0.609 175.266 174.600 0.095 0.000 1.135 144 S CA -0.241 57.852 58.200 -0.178 0.000 1.020 144 S CB 1.848 64.683 63.200 -0.609 0.000 1.159 144 S HN 0.178 nan 8.310 nan 0.000 0.534 145 G N -1.043 107.835 108.800 0.129 0.000 2.539 145 G HA2 0.428 4.391 3.960 0.005 0.000 0.138 145 G HA3 0.428 4.391 3.960 0.005 0.000 0.138 145 G C -1.820 173.076 174.900 -0.007 0.000 1.148 145 G CA -0.043 45.062 45.100 0.009 0.000 1.057 145 G HN 1.090 nan 8.290 nan 0.000 0.511 146 V N 1.082 120.877 119.914 -0.198 0.000 2.540 146 V HA 0.659 4.782 4.120 0.005 0.000 0.302 146 V C -0.302 175.540 176.094 -0.420 0.000 1.035 146 V CA -0.487 61.698 62.300 -0.192 0.000 0.873 146 V CB 1.390 33.168 31.823 -0.075 0.000 0.992 146 V HN 0.587 nan 8.190 nan 0.000 0.428 147 L N 4.018 124.998 121.223 -0.405 0.000 2.322 147 L HA 0.573 4.916 4.340 0.005 0.000 0.279 147 L C -0.940 175.441 176.870 -0.815 0.000 1.036 147 L CA -0.394 54.129 54.840 -0.529 0.000 0.807 147 L CB 1.562 43.330 42.059 -0.486 0.000 1.226 147 L HN 0.484 nan 8.230 nan 0.000 0.433 148 F N 0.967 120.717 119.950 -0.332 0.000 2.351 148 F HA 0.120 4.650 4.527 0.005 0.000 0.362 148 F C 1.590 177.160 175.800 -0.382 0.000 1.131 148 F CA -0.418 57.373 58.000 -0.347 0.000 1.187 148 F CB 0.680 39.502 39.000 -0.296 0.000 1.434 148 F HN 0.592 nan 8.300 nan 0.000 0.553 149 S N 0.606 116.008 115.700 -0.497 0.000 2.374 149 S HA -0.254 4.219 4.470 0.005 0.000 0.227 149 S C 1.651 176.057 174.600 -0.323 0.000 1.037 149 S CA 1.608 59.357 58.200 -0.751 0.000 1.024 149 S CB -0.344 62.016 63.200 -1.400 0.000 0.861 149 S HN 0.668 nan 8.310 nan 0.000 0.456 150 E N 1.589 121.666 120.200 -0.205 0.000 2.106 150 E HA -0.077 4.276 4.350 0.005 0.000 0.192 150 E C 1.958 178.467 176.600 -0.152 0.000 0.984 150 E CA 1.017 57.350 56.400 -0.112 0.000 0.806 150 E CB -0.260 29.403 29.700 -0.062 0.000 0.750 150 E HN 0.478 nan 8.360 nan 0.000 0.458 151 N N 0.518 119.123 118.700 -0.160 0.000 2.166 151 N HA -0.124 4.619 4.740 0.005 0.000 0.186 151 N C 1.750 177.136 175.510 -0.206 0.000 1.019 151 N CA 0.866 53.777 53.050 -0.232 0.000 0.856 151 N CB -0.545 37.864 38.487 -0.130 0.000 0.993 151 N HN 0.196 nan 8.380 nan 0.000 0.426 152 C N 0.655 119.880 119.300 -0.125 0.000 2.432 152 C HA 0.023 4.486 4.460 0.005 0.000 0.277 152 C C 2.716 177.669 174.990 -0.061 0.000 1.249 152 C CA 0.114 59.073 59.018 -0.099 0.000 1.725 152 C CB -1.009 26.766 27.740 0.058 0.000 2.028 152 C HN 0.407 nan 8.230 nan 0.000 0.477 153 I N 0.280 120.862 120.570 0.019 0.000 2.252 153 I HA -0.192 3.981 4.170 0.005 0.000 0.245 153 I C 2.870 178.974 176.117 -0.022 0.000 1.102 153 I CA 1.404 62.721 61.300 0.029 0.000 1.385 153 I CB -0.577 37.354 38.000 -0.115 0.000 1.064 153 I HN 0.327 nan 8.210 nan 0.000 0.414 154 R N 1.138 121.563 120.500 -0.125 0.000 2.081 154 R HA -0.187 4.157 4.340 0.005 0.000 0.235 154 R C 2.349 178.587 176.300 -0.104 0.000 1.131 154 R CA 1.666 57.667 56.100 -0.166 0.000 0.960 154 R CB -0.215 29.858 30.300 -0.379 0.000 0.856 154 R HN 0.359 nan 8.270 nan 0.000 0.436 155 A N -0.108 122.630 122.820 -0.136 0.000 1.898 155 A HA -0.159 4.165 4.320 0.005 0.000 0.216 155 A C 1.860 179.475 177.584 0.051 0.000 1.181 155 A CA 1.057 53.096 52.037 0.004 0.000 0.620 155 A CB -0.725 18.235 19.000 -0.067 0.000 0.819 155 A HN 0.423 nan 8.150 nan 0.000 0.442 156 Y N -0.144 120.130 120.300 -0.043 0.000 2.224 156 Y HA -0.139 4.414 4.550 0.005 0.000 0.289 156 Y C 2.529 178.455 175.900 0.044 0.000 1.146 156 Y CA 1.305 59.360 58.100 -0.076 0.000 1.182 156 Y CB -0.510 37.891 38.460 -0.098 0.000 0.983 156 Y HN 0.374 nan 8.280 nan 0.000 0.524 157 R N 0.595 121.207 120.500 0.187 0.000 2.075 157 R HA -0.155 4.188 4.340 0.005 0.000 0.232 157 R C 1.916 178.294 176.300 0.130 0.000 1.126 157 R CA 1.765 57.939 56.100 0.122 0.000 0.963 157 R CB -0.129 30.209 30.300 0.064 0.000 0.858 157 R HN 0.376 nan 8.270 nan 0.000 0.435 158 E N 0.444 120.727 120.200 0.140 0.000 2.077 158 E HA -0.189 4.164 4.350 0.005 0.000 0.193 158 E C 2.087 178.788 176.600 0.168 0.000 0.989 158 E CA 1.407 57.899 56.400 0.152 0.000 0.800 158 E CB -0.079 29.737 29.700 0.195 0.000 0.746 158 E HN 0.352 nan 8.360 nan 0.000 0.452 159 L N 0.502 121.855 121.223 0.217 0.000 2.093 159 L HA -0.138 4.205 4.340 0.005 0.000 0.208 159 L C 2.556 179.574 176.870 0.246 0.000 1.085 159 L CA 0.937 55.936 54.840 0.264 0.000 0.755 159 L CB -0.415 41.881 42.059 0.396 0.000 0.904 159 L HN 0.136 nan 8.230 nan 0.000 0.435 160 A N -0.125 122.847 122.820 0.254 0.000 1.898 160 A HA -0.192 4.131 4.320 0.005 0.000 0.216 160 A C 2.197 179.835 177.584 0.089 0.000 1.181 160 A CA 1.447 53.575 52.037 0.153 0.000 0.620 160 A CB -0.392 18.687 19.000 0.131 0.000 0.819 160 A HN 0.410 nan 8.150 nan 0.000 0.442 161 E N -0.278 119.976 120.200 0.089 0.000 2.110 161 E HA -0.106 4.247 4.350 0.005 0.000 0.193 161 E C 2.240 178.879 176.600 0.065 0.000 0.988 161 E CA 0.818 57.257 56.400 0.064 0.000 0.804 161 E CB -0.257 29.480 29.700 0.060 0.000 0.745 161 E HN 0.617 nan 8.360 nan 0.000 0.458 162 A N 1.261 124.130 122.820 0.082 0.000 1.972 162 A HA -0.154 4.169 4.320 0.005 0.000 0.219 162 A C 1.884 179.502 177.584 0.056 0.000 1.169 162 A CA 1.081 53.161 52.037 0.071 0.000 0.635 162 A CB -0.253 18.798 19.000 0.085 0.000 0.810 162 A HN 0.073 nan 8.150 nan 0.000 0.446 163 R N -1.525 119.008 120.500 0.054 0.000 2.334 163 R HA 0.250 4.593 4.340 0.005 0.000 0.220 163 R C 1.125 177.442 176.300 0.028 0.000 0.917 163 R CA 0.521 56.640 56.100 0.031 0.000 1.073 163 R CB 0.047 30.353 30.300 0.010 0.000 1.056 163 R HN 0.655 nan 8.270 nan 0.000 0.506 164 G N 0.084 108.908 108.800 0.039 0.000 2.201 164 G HA2 -0.256 3.707 3.960 0.005 0.000 0.212 164 G HA3 -0.256 3.707 3.960 0.005 0.000 0.212 164 G C 0.259 175.193 174.900 0.056 0.000 0.994 164 G CA -0.195 44.933 45.100 0.047 0.000 0.644 164 G HN 0.462 nan 8.290 nan 0.000 0.508 165 A N 0.485 123.327 122.820 0.037 0.000 2.445 165 A HA 0.585 4.908 4.320 0.005 0.000 0.242 165 A C 0.445 178.034 177.584 0.007 0.000 1.075 165 A CA 0.450 52.496 52.037 0.015 0.000 0.777 165 A CB 0.425 19.422 19.000 -0.006 0.000 1.013 165 A HN 0.204 nan 8.150 nan 0.000 0.493 166 K N 1.167 121.545 120.400 -0.038 0.000 2.221 166 K HA 0.570 4.893 4.320 0.005 0.000 0.258 166 K C -1.318 175.199 176.600 -0.139 0.000 0.944 166 K CA -0.551 55.703 56.287 -0.055 0.000 0.823 166 K CB 1.953 34.442 32.500 -0.019 0.000 1.113 166 K HN 0.350 nan 8.250 nan 0.000 0.431 167 V N 3.618 123.470 119.914 -0.104 0.000 2.407 167 V HA 0.261 4.384 4.120 0.005 0.000 0.291 167 V C -0.753 175.258 176.094 -0.138 0.000 1.018 167 V CA -1.011 61.210 62.300 -0.131 0.000 0.842 167 V CB 1.592 33.367 31.823 -0.080 0.000 0.996 167 V HN 0.520 nan 8.190 nan 0.000 0.426 168 L N 6.631 127.733 121.223 -0.200 0.000 2.264 168 L HA 0.644 4.987 4.340 0.005 0.000 0.287 168 L C 0.655 177.412 176.870 -0.188 0.000 1.039 168 L CA 0.474 55.200 54.840 -0.191 0.000 0.829 168 L CB 1.215 43.100 42.059 -0.290 0.000 1.211 168 L HN 0.876 nan 8.230 nan 0.000 0.427 169 T N 0.282 114.737 114.554 -0.164 0.000 2.881 169 T HA 0.333 4.686 4.350 0.005 0.000 0.278 169 T C 0.399 174.952 174.700 -0.245 0.000 0.982 169 T CA -0.299 61.635 62.100 -0.278 0.000 0.989 169 T CB 0.514 69.169 68.868 -0.354 0.000 1.058 169 T HN 0.645 nan 8.240 nan 0.000 0.529 170 H N -1.460 117.512 119.070 -0.162 0.000 2.741 170 H HA -0.125 4.434 4.556 0.005 0.000 0.305 170 H C -0.421 174.767 175.328 -0.233 0.000 1.169 170 H CA 1.177 57.095 56.048 -0.217 0.000 1.144 170 H CB -2.444 27.252 29.762 -0.110 0.000 1.397 170 H HN 0.728 nan 8.280 nan 0.000 0.409 171 T N 1.415 115.839 114.554 -0.217 0.000 2.906 171 T HA 0.385 4.738 4.350 0.005 0.000 0.302 171 T C 0.642 175.191 174.700 -0.252 0.000 1.002 171 T CA -0.762 61.227 62.100 -0.185 0.000 0.988 171 T CB 1.583 70.368 68.868 -0.137 0.000 0.972 171 T HN 0.173 nan 8.240 nan 0.000 0.447 172 R N 1.977 122.328 120.500 -0.248 0.000 2.265 172 R HA 0.486 4.829 4.340 0.005 0.000 0.314 172 R C -0.241 175.936 176.300 -0.205 0.000 1.053 172 R CA -0.614 55.324 56.100 -0.271 0.000 0.931 172 R CB 0.983 31.123 30.300 -0.267 0.000 1.024 172 R HN 0.362 nan 8.270 nan 0.000 0.457 173 V N 3.680 123.462 119.914 -0.219 0.000 2.555 173 V HA -0.005 4.118 4.120 0.005 0.000 0.286 173 V C 0.957 176.892 176.094 -0.264 0.000 1.044 173 V CA 0.519 62.667 62.300 -0.253 0.000 1.026 173 V CB 1.231 32.875 31.823 -0.298 0.000 0.981 173 V HN 0.873 nan 8.190 nan 0.000 0.480 174 E N 1.971 122.012 120.200 -0.264 0.000 2.434 174 E HA 0.178 4.531 4.350 0.005 0.000 0.207 174 E C -0.179 176.284 176.600 -0.228 0.000 0.929 174 E CA 0.060 56.346 56.400 -0.191 0.000 1.001 174 E CB 0.772 30.402 29.700 -0.116 0.000 1.016 174 E HN 0.732 nan 8.360 nan 0.000 0.502 175 D N -1.214 118.957 120.400 -0.381 0.000 2.622 175 D HA 0.313 4.956 4.640 0.005 0.000 0.255 175 D C -1.735 174.257 176.300 -0.513 0.000 1.246 175 D CA -0.570 53.242 54.000 -0.315 0.000 0.795 175 D CB 1.321 42.061 40.800 -0.100 0.000 1.369 175 D HN -0.207 nan 8.370 nan 0.000 0.425 176 F N 0.484 120.437 119.950 0.007 0.000 2.576 176 F HA 0.417 4.947 4.527 0.005 0.000 0.313 176 F C -0.228 175.557 175.800 -0.025 0.000 1.078 176 F CA -0.811 57.183 58.000 -0.009 0.000 0.921 176 F CB 2.013 41.005 39.000 -0.014 0.000 1.232 176 F HN -0.038 nan 8.300 nan 0.000 0.459 177 D N 2.590 123.083 120.400 0.154 0.000 2.476 177 D HA 0.367 5.010 4.640 0.005 0.000 0.251 177 D C -1.361 174.936 176.300 -0.006 0.000 1.291 177 D CA -0.210 53.823 54.000 0.054 0.000 0.939 177 D CB 0.846 41.667 40.800 0.035 0.000 1.221 177 D HN 0.212 nan 8.370 nan 0.000 0.567 178 I N 2.741 123.244 120.570 -0.112 0.000 2.336 178 I HA 0.358 4.531 4.170 0.005 0.000 0.292 178 I C 0.714 176.711 176.117 -0.200 0.000 0.991 178 I CA -0.680 60.462 61.300 -0.264 0.000 1.227 178 I CB 0.856 38.424 38.000 -0.720 0.000 1.366 178 I HN 0.369 nan 8.210 nan 0.000 0.466 179 S N 7.169 122.805 115.700 -0.108 0.000 2.638 179 S HA 0.619 5.092 4.470 0.005 0.000 0.302 179 S C -1.869 172.733 174.600 0.004 0.000 1.096 179 S CA -1.260 56.923 58.200 -0.027 0.000 0.953 179 S CB 2.233 65.433 63.200 0.000 0.000 1.107 179 S HN 0.471 nan 8.310 nan 0.000 0.503 180 P HA -0.122 nan 4.420 nan 0.000 0.218 180 P C 0.271 177.594 177.300 0.039 0.000 1.146 180 P CA 1.631 64.763 63.100 0.054 0.000 0.813 180 P CB -0.157 31.570 31.700 0.045 0.000 0.778 181 D N -1.473 118.946 120.400 0.031 0.000 2.513 181 D HA 0.096 4.740 4.640 0.005 0.000 0.222 181 D C 0.119 176.450 176.300 0.052 0.000 1.210 181 D CA -0.226 53.796 54.000 0.037 0.000 0.825 181 D CB 0.260 41.077 40.800 0.029 0.000 1.037 181 D HN 0.211 nan 8.370 nan 0.000 0.506 182 S N -0.780 114.947 115.700 0.045 0.000 2.595 182 S HA 0.563 5.036 4.470 0.005 0.000 0.270 182 S C -0.930 173.689 174.600 0.032 0.000 1.145 182 S CA -0.539 57.705 58.200 0.072 0.000 0.825 182 S CB 1.629 64.901 63.200 0.120 0.000 1.107 182 S HN 0.442 nan 8.310 nan 0.000 0.461 183 V N -1.181 118.761 119.914 0.047 0.000 2.914 183 V HA 0.947 5.070 4.120 0.005 0.000 0.314 183 V C -0.789 175.348 176.094 0.072 0.000 1.084 183 V CA -0.793 61.524 62.300 0.029 0.000 0.963 183 V CB 1.596 33.430 31.823 0.018 0.000 1.025 183 V HN 1.285 nan 8.190 nan 0.000 0.432 184 K N 2.850 123.300 120.400 0.084 0.000 2.501 184 K HA 0.751 5.074 4.320 0.005 0.000 0.252 184 K C -1.307 175.359 176.600 0.109 0.000 0.934 184 K CA -0.814 55.529 56.287 0.094 0.000 0.797 184 K CB 2.275 34.812 32.500 0.061 0.000 1.270 184 K HN 1.016 nan 8.250 nan 0.000 0.431 185 I N -0.548 120.077 120.570 0.091 0.000 2.603 185 I HA 0.551 4.724 4.170 0.005 0.000 0.300 185 I C -0.968 175.132 176.117 -0.029 0.000 1.017 185 I CA -0.736 60.560 61.300 -0.005 0.000 1.098 185 I CB 2.159 40.161 38.000 0.002 0.000 1.279 185 I HN 0.520 nan 8.210 nan 0.000 0.437 186 E N 3.370 123.490 120.200 -0.133 0.000 2.176 186 E HA 0.537 4.890 4.350 0.005 0.000 0.267 186 E C -0.881 175.656 176.600 -0.104 0.000 0.893 186 E CA -0.700 55.643 56.400 -0.094 0.000 0.761 186 E CB 2.296 31.936 29.700 -0.099 0.000 1.133 186 E HN 0.840 nan 8.360 nan 0.000 0.409 187 T N -1.556 112.973 114.554 -0.041 0.000 2.883 187 T HA 0.530 4.883 4.350 0.005 0.000 0.296 187 T C 0.681 175.365 174.700 -0.027 0.000 1.117 187 T CA -0.404 61.670 62.100 -0.042 0.000 1.006 187 T CB 1.601 70.467 68.868 -0.003 0.000 1.191 187 T HN 0.309 nan 8.240 nan 0.000 0.508 188 A N 0.872 123.670 122.820 -0.038 0.000 2.121 188 A HA 0.048 4.371 4.320 0.005 0.000 0.218 188 A C 1.688 179.267 177.584 -0.009 0.000 1.154 188 A CA 1.293 53.312 52.037 -0.029 0.000 0.679 188 A CB -1.106 17.872 19.000 -0.037 0.000 0.795 188 A HN 0.900 nan 8.150 nan 0.000 0.458 189 N N -1.077 117.633 118.700 0.016 0.000 2.270 189 N HA 0.398 5.141 4.740 0.005 0.000 0.198 189 N C 0.373 175.931 175.510 0.080 0.000 1.117 189 N CA 0.363 53.443 53.050 0.051 0.000 0.845 189 N CB 0.521 39.048 38.487 0.067 0.000 0.980 189 N HN 0.574 nan 8.380 nan 0.000 0.486 190 G N -0.644 108.174 108.800 0.031 0.000 2.357 190 G HA2 -0.075 3.888 3.960 0.005 0.000 0.643 190 G HA3 -0.075 3.888 3.960 0.005 0.000 0.643 190 G C -1.289 173.508 174.900 -0.172 0.000 1.358 190 G CA -0.955 44.086 45.100 -0.099 0.000 0.986 190 G HN -0.011 nan 8.290 nan 0.000 0.620 191 S N -0.329 115.156 115.700 -0.359 0.000 2.525 191 S HA 0.833 5.306 4.470 0.005 0.000 0.290 191 S C -1.144 173.122 174.600 -0.557 0.000 1.152 191 S CA -0.302 57.734 58.200 -0.273 0.000 1.072 191 S CB 1.078 64.191 63.200 -0.146 0.000 1.027 191 S HN 0.520 nan 8.310 nan 0.000 0.500 192 Y N 0.535 120.851 120.300 0.027 0.000 2.477 192 Y HA 0.542 5.095 4.550 0.005 0.000 0.347 192 Y C 0.636 176.584 175.900 0.080 0.000 0.981 192 Y CA -0.881 57.266 58.100 0.078 0.000 1.033 192 Y CB 2.023 40.525 38.460 0.070 0.000 1.245 192 Y HN 0.667 nan 8.280 nan 0.000 0.455 193 T N -0.471 114.232 114.554 0.248 0.000 2.924 193 T HA 1.004 5.357 4.350 0.005 0.000 0.291 193 T C -0.585 174.129 174.700 0.023 0.000 1.045 193 T CA -0.568 61.634 62.100 0.170 0.000 1.015 193 T CB 2.093 71.098 68.868 0.229 0.000 1.103 193 T HN 1.043 nan 8.240 nan 0.000 0.496 194 A N 0.804 123.572 122.820 -0.086 0.000 2.536 194 A HA 0.662 4.985 4.320 0.005 0.000 0.293 194 A C -0.118 177.418 177.584 -0.080 0.000 1.119 194 A CA -0.632 51.212 52.037 -0.321 0.000 0.654 194 A CB 0.553 19.506 19.000 -0.078 0.000 1.291 194 A HN 0.696 nan 8.150 nan 0.000 0.439 195 D N 0.199 120.579 120.400 -0.034 0.000 2.240 195 D HA 0.123 4.767 4.640 0.005 0.000 0.206 195 D C -0.015 176.307 176.300 0.037 0.000 0.963 195 D CA 1.279 55.325 54.000 0.076 0.000 0.863 195 D CB 0.280 41.139 40.800 0.099 0.000 0.973 195 D HN 0.324 nan 8.370 nan 0.000 0.501 196 K N 0.248 120.656 120.400 0.014 0.000 2.477 196 K HA 0.498 4.821 4.320 0.005 0.000 0.255 196 K C -1.042 175.557 176.600 -0.000 0.000 0.952 196 K CA -0.920 55.372 56.287 0.008 0.000 0.826 196 K CB 2.924 35.429 32.500 0.008 0.000 1.331 196 K HN -0.079 nan 8.250 nan 0.000 0.437 197 L N 1.869 123.090 121.223 -0.003 0.000 2.386 197 L HA 0.598 4.941 4.340 0.005 0.000 0.271 197 L C -1.340 175.525 176.870 -0.009 0.000 0.993 197 L CA -0.489 54.349 54.840 -0.002 0.000 0.819 197 L CB 1.465 43.523 42.059 -0.002 0.000 1.294 197 L HN 0.597 nan 8.230 nan 0.000 0.414 198 I N 5.207 125.772 120.570 -0.007 0.000 2.436 198 I HA 0.461 4.634 4.170 0.005 0.000 0.289 198 I C -0.967 175.155 176.117 0.008 0.000 1.010 198 I CA -0.902 60.394 61.300 -0.007 0.000 1.098 198 I CB 2.028 40.017 38.000 -0.019 0.000 1.266 198 I HN 0.269 nan 8.210 nan 0.000 0.434 199 V N 5.003 124.922 119.914 0.008 0.000 2.357 199 V HA 0.405 4.528 4.120 0.005 0.000 0.284 199 V C 0.039 176.171 176.094 0.063 0.000 1.018 199 V CA -0.378 61.941 62.300 0.032 0.000 0.841 199 V CB 1.309 33.109 31.823 -0.038 0.000 0.991 199 V HN 0.872 nan 8.190 nan 0.000 0.437 200 S N 3.585 119.339 115.700 0.090 0.000 2.486 200 S HA 0.407 4.880 4.470 0.005 0.000 0.144 200 S C -0.050 174.641 174.600 0.152 0.000 1.542 200 S CA -0.584 57.685 58.200 0.115 0.000 1.262 200 S CB 0.273 63.511 63.200 0.064 0.000 1.462 200 S HN 0.573 nan 8.310 nan 0.000 0.381 201 M N 2.106 121.824 119.600 0.197 0.000 2.505 201 M HA 0.299 4.782 4.480 0.005 0.000 0.230 201 M C 1.538 178.068 176.300 0.383 0.000 1.153 201 M CA 0.499 55.954 55.300 0.257 0.000 0.997 201 M CB -0.397 32.363 32.600 0.268 0.000 1.606 201 M HN 0.903 nan 8.290 nan 0.000 0.481 202 G N 1.462 110.458 108.800 0.327 0.000 2.611 202 G HA2 -0.406 3.557 3.960 0.005 0.000 0.301 202 G HA3 -0.406 3.557 3.960 0.005 0.000 0.301 202 G C 0.854 175.944 174.900 0.317 0.000 1.233 202 G CA 0.410 45.721 45.100 0.351 0.000 0.993 202 G HN 0.486 nan 8.290 nan 0.000 0.553 203 A N -1.294 121.686 122.820 0.267 0.000 2.024 203 A HA -0.015 4.308 4.320 0.005 0.000 0.220 203 A C 2.102 179.675 177.584 -0.019 0.000 1.164 203 A CA 2.214 54.257 52.037 0.011 0.000 0.643 203 A CB -0.543 18.298 19.000 -0.265 0.000 0.806 203 A HN 0.736 nan 8.150 nan 0.000 0.451 204 W N 0.111 121.485 121.300 0.123 0.000 2.825 204 W HA -0.036 4.627 4.660 0.005 0.000 0.243 204 W C 1.497 178.078 176.519 0.104 0.000 1.293 204 W CA 0.649 58.059 57.345 0.109 0.000 1.403 204 W CB -0.674 28.856 29.460 0.116 0.000 1.134 204 W HN 0.590 nan 8.180 nan 0.000 0.666 205 N N 0.442 119.314 118.700 0.287 0.000 2.289 205 N HA -0.166 4.577 4.740 0.005 0.000 0.184 205 N C 1.965 177.555 175.510 0.133 0.000 1.016 205 N CA 1.727 54.895 53.050 0.196 0.000 0.872 205 N CB -0.154 38.424 38.487 0.151 0.000 0.973 205 N HN -0.063 nan 8.380 nan 0.000 0.433 206 S N 0.175 115.932 115.700 0.095 0.000 2.515 206 S HA 0.007 4.480 4.470 0.005 0.000 0.231 206 S C 1.401 176.033 174.600 0.053 0.000 0.987 206 S CA 0.730 58.957 58.200 0.045 0.000 0.936 206 S CB 0.118 63.313 63.200 -0.009 0.000 0.766 206 S HN 0.255 nan 8.310 nan 0.000 0.528 207 K N -0.619 119.841 120.400 0.100 0.000 2.435 207 K HA 0.355 4.678 4.320 0.005 0.000 0.199 207 K C 0.413 177.104 176.600 0.151 0.000 1.153 207 K CA -0.008 56.347 56.287 0.112 0.000 0.974 207 K CB 0.271 32.848 32.500 0.128 0.000 0.997 207 K HN 0.191 nan 8.250 nan 0.000 0.547 208 L N 0.606 121.947 121.223 0.197 0.000 2.731 208 L HA 0.200 4.543 4.340 0.005 0.000 0.240 208 L C 1.416 178.430 176.870 0.240 0.000 1.120 208 L CA 0.680 55.661 54.840 0.236 0.000 0.913 208 L CB 0.043 42.277 42.059 0.292 0.000 1.213 208 L HN 0.045 nan 8.230 nan 0.000 0.515 209 L N -0.398 120.920 121.223 0.159 0.000 2.362 209 L HA -0.124 4.219 4.340 0.005 0.000 0.219 209 L C 2.442 179.372 176.870 0.100 0.000 1.134 209 L CA 1.119 56.018 54.840 0.098 0.000 0.807 209 L CB -0.423 41.668 42.059 0.053 0.000 0.927 209 L HN 0.424 nan 8.230 nan 0.000 0.447 210 S N -0.850 114.917 115.700 0.112 0.000 2.419 210 S HA -0.139 4.334 4.470 0.005 0.000 0.233 210 S C 1.815 176.495 174.600 0.133 0.000 1.016 210 S CA 0.618 58.879 58.200 0.102 0.000 0.974 210 S CB -0.193 63.059 63.200 0.087 0.000 0.786 210 S HN 0.276 nan 8.310 nan 0.000 0.492 211 K N 1.011 121.525 120.400 0.190 0.000 2.504 211 K HA 0.252 4.575 4.320 0.005 0.000 0.195 211 K C 0.999 177.749 176.600 0.250 0.000 1.036 211 K CA 0.412 56.850 56.287 0.252 0.000 0.984 211 K CB -0.355 32.375 32.500 0.383 0.000 0.788 211 K HN 0.484 nan 8.250 nan 0.000 0.488 212 L N 0.368 121.683 121.223 0.154 0.000 2.910 212 L HA 0.185 4.528 4.340 0.005 0.000 0.252 212 L C 0.297 177.317 176.870 0.250 0.000 1.195 212 L CA -0.154 54.755 54.840 0.115 0.000 1.003 212 L CB -0.318 41.734 42.059 -0.012 0.000 1.328 212 L HN 0.290 nan 8.230 nan 0.000 0.540 213 N N 0.883 119.688 118.700 0.174 0.000 2.776 213 N HA -0.183 4.560 4.740 0.005 0.000 0.250 213 N C -0.514 175.065 175.510 0.114 0.000 1.112 213 N CA 0.047 53.187 53.050 0.150 0.000 0.733 213 N CB -0.528 38.064 38.487 0.174 0.000 1.097 213 N HN 0.289 nan 8.380 nan 0.000 0.558 214 L N 0.555 121.824 121.223 0.077 0.000 2.325 214 L HA 0.395 4.739 4.340 0.005 0.000 0.278 214 L C -0.058 176.819 176.870 0.012 0.000 1.023 214 L CA -0.609 54.230 54.840 -0.001 0.000 0.811 214 L CB 1.600 43.622 42.059 -0.061 0.000 1.249 214 L HN 0.026 nan 8.230 nan 0.000 0.431 215 D N 3.771 124.169 120.400 -0.004 0.000 2.441 215 D HA 0.419 5.062 4.640 0.005 0.000 0.287 215 D C -0.876 175.421 176.300 -0.005 0.000 1.198 215 D CA -0.114 53.889 54.000 0.005 0.000 0.894 215 D CB 0.380 41.186 40.800 0.009 0.000 1.070 215 D HN 0.237 nan 8.370 nan 0.000 0.499 216 I N 2.564 123.132 120.570 -0.004 0.000 2.406 216 I HA 0.363 4.536 4.170 0.005 0.000 0.290 216 I C -2.061 174.059 176.117 0.004 0.000 0.999 216 I CA -2.322 58.975 61.300 -0.006 0.000 1.124 216 I CB 2.064 40.055 38.000 -0.015 0.000 1.289 216 I HN 0.059 nan 8.210 nan 0.000 0.441 217 P HA 0.274 nan 4.420 nan 0.000 0.270 217 P C -1.134 176.175 177.300 0.015 0.000 1.242 217 P CA 0.177 63.282 63.100 0.008 0.000 0.768 217 P CB 0.306 32.013 31.700 0.011 0.000 0.820 218 L N 3.271 124.501 121.223 0.012 0.000 2.439 218 L HA 0.417 4.760 4.340 0.005 0.000 0.270 218 L C -0.265 176.605 176.870 0.000 0.000 0.972 218 L CA -0.764 54.089 54.840 0.021 0.000 0.836 218 L CB 2.374 44.447 42.059 0.024 0.000 1.255 218 L HN 0.194 nan 8.230 nan 0.000 0.404 219 Q N 5.319 125.130 119.800 0.018 0.000 2.348 219 Q HA 0.525 4.868 4.340 0.005 0.000 0.265 219 Q C -2.688 173.264 176.000 -0.080 0.000 0.998 219 Q CA -1.774 53.984 55.803 -0.075 0.000 0.831 219 Q CB 2.310 30.987 28.738 -0.102 0.000 1.251 219 Q HN 0.157 nan 8.270 nan 0.000 0.456 220 P HA 0.237 nan 4.420 nan 0.000 0.284 220 P C -1.443 175.673 177.300 -0.306 0.000 1.253 220 P CA -0.058 62.961 63.100 -0.135 0.000 0.800 220 P CB 0.544 32.132 31.700 -0.187 0.000 0.961 221 Y N 0.373 120.597 120.300 -0.126 0.000 2.462 221 Y HA 0.456 5.009 4.550 0.005 0.000 0.346 221 Y C 0.787 176.518 175.900 -0.281 0.000 0.976 221 Y CA -0.924 57.039 58.100 -0.227 0.000 1.044 221 Y CB 2.197 40.497 38.460 -0.266 0.000 1.230 221 Y HN 0.161 nan 8.280 nan 0.000 0.455 222 R N 2.951 123.347 120.500 -0.175 0.000 2.234 222 R HA 0.314 4.657 4.340 0.005 0.000 0.324 222 R C -1.245 174.875 176.300 -0.299 0.000 1.054 222 R CA -0.344 55.633 56.100 -0.206 0.000 0.912 222 R CB 0.478 30.650 30.300 -0.214 0.000 1.030 222 R HN 0.610 nan 8.270 nan 0.000 0.455 223 Q N 4.396 124.021 119.800 -0.292 0.000 2.309 223 Q HA 0.240 4.583 4.340 0.005 0.000 0.270 223 Q C -0.500 175.429 176.000 -0.118 0.000 1.023 223 Q CA -0.696 54.898 55.803 -0.348 0.000 0.758 223 Q CB 2.064 30.354 28.738 -0.748 0.000 1.247 223 Q HN 0.595 nan 8.270 nan 0.000 0.455 224 V N -0.165 119.738 119.914 -0.020 0.000 2.966 224 V HA 0.914 5.037 4.120 0.005 0.000 0.317 224 V C 0.114 176.336 176.094 0.214 0.000 1.070 224 V CA -0.765 61.626 62.300 0.151 0.000 1.008 224 V CB 1.778 33.710 31.823 0.182 0.000 1.070 224 V HN 0.476 nan 8.190 nan 0.000 0.457 225 V N -0.739 119.345 119.914 0.283 0.000 2.925 225 V HA 1.038 5.161 4.120 0.005 0.000 0.311 225 V C 0.050 176.208 176.094 0.106 0.000 1.104 225 V CA 0.069 62.459 62.300 0.151 0.000 0.954 225 V CB 1.176 33.009 31.823 0.016 0.000 1.022 225 V HN 1.523 nan 8.190 nan 0.000 0.427 226 G N 1.579 110.385 108.800 0.011 0.000 2.524 226 G HA2 0.761 4.724 3.960 0.005 0.000 0.310 226 G HA3 0.761 4.724 3.960 0.005 0.000 0.310 226 G C -1.735 172.951 174.900 -0.358 0.000 1.279 226 G CA -0.736 44.201 45.100 -0.270 0.000 0.974 226 G HN 0.624 nan 8.290 nan 0.000 0.484 227 F N 0.426 120.064 119.950 -0.519 0.000 2.444 227 F HA 0.612 5.142 4.527 0.005 0.000 0.342 227 F C -0.484 174.994 175.800 -0.536 0.000 1.121 227 F CA -0.564 57.264 58.000 -0.286 0.000 0.997 227 F CB 2.073 40.954 39.000 -0.197 0.000 1.130 227 F HN 0.216 nan 8.300 nan 0.000 0.454 228 F N 0.909 120.908 119.950 0.082 0.000 2.520 228 F HA 0.354 4.884 4.527 0.005 0.000 0.322 228 F C 0.136 175.934 175.800 -0.004 0.000 1.103 228 F CA -1.240 56.770 58.000 0.017 0.000 0.926 228 F CB 1.545 40.527 39.000 -0.031 0.000 1.154 228 F HN 0.316 nan 8.300 nan 0.000 0.453 229 E N 1.763 122.052 120.200 0.148 0.000 2.417 229 E HA 0.302 4.655 4.350 0.005 0.000 0.261 229 E C -1.010 175.621 176.600 0.052 0.000 1.000 229 E CA 0.358 56.806 56.400 0.080 0.000 0.919 229 E CB 0.460 30.193 29.700 0.056 0.000 0.955 229 E HN 0.575 nan 8.360 nan 0.000 0.455 230 S N 3.116 118.829 115.700 0.022 0.000 2.667 230 S HA 0.245 4.718 4.470 0.005 0.000 0.292 230 S C -1.162 173.478 174.600 0.067 0.000 1.126 230 S CA -1.006 57.173 58.200 -0.035 0.000 0.881 230 S CB 1.170 64.278 63.200 -0.154 0.000 1.132 230 S HN 0.614 nan 8.310 nan 0.000 0.492 231 D N 1.462 121.961 120.400 0.165 0.000 2.348 231 D HA 0.097 4.740 4.640 0.005 0.000 0.259 231 D C 0.848 177.250 176.300 0.170 0.000 1.296 231 D CA 0.036 54.138 54.000 0.169 0.000 0.931 231 D CB 0.438 41.352 40.800 0.190 0.000 1.067 231 D HN 0.357 nan 8.370 nan 0.000 0.503 232 E N 1.697 121.953 120.200 0.094 0.000 2.265 232 E HA -0.147 4.206 4.350 0.005 0.000 0.196 232 E C 1.691 178.314 176.600 0.037 0.000 0.996 232 E CA 0.634 57.077 56.400 0.071 0.000 0.832 232 E CB -0.067 29.668 29.700 0.058 0.000 0.756 232 E HN 0.590 nan 8.360 nan 0.000 0.491 233 S N -0.053 115.658 115.700 0.019 0.000 2.555 233 S HA -0.008 4.465 4.470 0.005 0.000 0.230 233 S C 1.598 176.165 174.600 -0.054 0.000 0.978 233 S CA 0.632 58.829 58.200 -0.006 0.000 0.934 233 S CB 0.144 63.341 63.200 -0.006 0.000 0.766 233 S HN 0.139 nan 8.310 nan 0.000 0.533 234 K N -0.919 119.400 120.400 -0.136 0.000 2.443 234 K HA 0.260 4.583 4.320 0.005 0.000 0.200 234 K C 0.512 176.797 176.600 -0.525 0.000 1.278 234 K CA 0.303 56.376 56.287 -0.356 0.000 0.925 234 K CB 0.159 32.263 32.500 -0.660 0.000 1.225 234 K HN 0.393 nan 8.250 nan 0.000 0.514 235 Y N 0.956 121.109 120.300 -0.244 0.000 2.485 235 Y HA 0.238 4.792 4.550 0.006 0.000 0.260 235 Y C 0.833 176.626 175.900 -0.178 0.000 1.173 235 Y CA -0.405 57.389 58.100 -0.511 0.000 1.252 235 Y CB 0.845 38.962 38.460 -0.571 0.000 1.123 235 Y HN -0.129 nan 8.280 nan 0.000 0.524 236 S N 0.674 116.409 115.700 0.059 0.000 2.580 236 S HA -0.004 4.469 4.470 0.005 0.000 0.274 236 S C 1.332 175.989 174.600 0.096 0.000 1.329 236 S CA -0.385 57.855 58.200 0.067 0.000 1.036 236 S CB 0.658 63.899 63.200 0.068 0.000 0.919 236 S HN 0.517 nan 8.310 nan 0.000 0.515 237 N N 2.626 121.333 118.700 0.011 0.000 2.289 237 N HA -0.110 4.633 4.740 0.005 0.000 0.184 237 N C 0.870 176.460 175.510 0.134 0.000 1.016 237 N CA 1.694 54.772 53.050 0.046 0.000 0.872 237 N CB -0.150 38.347 38.487 0.016 0.000 0.973 237 N HN 0.618 nan 8.380 nan 0.000 0.433 238 D N -0.301 120.172 120.400 0.121 0.000 2.264 238 D HA -0.107 4.536 4.640 0.005 0.000 0.208 238 D C 0.788 177.153 176.300 0.107 0.000 0.966 238 D CA 0.628 54.698 54.000 0.116 0.000 0.864 238 D CB 0.069 40.927 40.800 0.097 0.000 0.933 238 D HN 0.367 nan 8.370 nan 0.000 0.499 239 I N 0.809 121.448 120.570 0.114 0.000 3.889 239 I HA -0.002 4.171 4.170 0.005 0.000 0.332 239 I C -0.658 175.552 176.117 0.155 0.000 1.493 239 I CA 0.025 61.390 61.300 0.109 0.000 1.158 239 I CB -0.173 37.875 38.000 0.080 0.000 1.117 239 I HN -0.246 nan 8.210 nan 0.000 0.411 240 D N 0.122 120.628 120.400 0.176 0.000 2.945 240 D HA -0.307 4.336 4.640 0.005 0.000 0.225 240 D C 0.140 176.598 176.300 0.264 0.000 1.158 240 D CA 0.732 54.859 54.000 0.210 0.000 0.805 240 D CB -1.863 39.049 40.800 0.187 0.000 1.098 240 D HN 0.341 nan 8.370 nan 0.000 0.426 241 F N 1.361 121.382 119.950 0.119 0.000 2.495 241 F HA 0.298 4.828 4.527 0.006 0.000 0.365 241 F C -1.615 174.210 175.800 0.043 0.000 1.090 241 F CA -1.100 56.948 58.000 0.080 0.000 1.235 241 F CB 0.832 39.862 39.000 0.050 0.000 1.119 241 F HN -0.151 nan 8.300 nan 0.000 0.562 242 P HA 0.286 nan 4.420 nan 0.000 0.281 242 P C -0.599 176.654 177.300 -0.079 0.000 1.281 242 P CA -0.404 62.548 63.100 -0.246 0.000 0.811 242 P CB 1.082 32.575 31.700 -0.345 0.000 1.154 243 G N -0.283 108.508 108.800 -0.015 0.000 2.537 243 G HA2 0.569 4.532 3.960 0.005 0.000 0.273 243 G HA3 0.569 4.532 3.960 0.005 0.000 0.273 243 G C -0.981 173.876 174.900 -0.070 0.000 1.189 243 G CA -0.475 44.544 45.100 -0.134 0.000 0.881 243 G HN 0.561 nan 8.290 nan 0.000 0.535 244 F N -1.941 117.820 119.950 -0.315 0.000 2.693 244 F HA 0.750 5.280 4.527 0.005 0.000 0.309 244 F C -0.809 174.841 175.800 -0.250 0.000 1.129 244 F CA -1.760 56.078 58.000 -0.270 0.000 0.948 244 F CB 2.204 41.040 39.000 -0.273 0.000 1.315 244 F HN 0.575 nan 8.300 nan 0.000 0.447 245 M N 4.264 123.838 119.600 -0.044 0.000 2.206 245 M HA 0.687 5.170 4.480 0.005 0.000 0.272 245 M C -2.061 174.220 176.300 -0.031 0.000 1.012 245 M CA -0.579 54.666 55.300 -0.092 0.000 0.986 245 M CB 1.822 34.356 32.600 -0.110 0.000 1.740 245 M HN 0.999 nan 8.290 nan 0.000 0.472 246 V N 0.963 120.803 119.914 -0.123 0.000 3.102 246 V HA 0.756 4.879 4.120 0.005 0.000 0.312 246 V C -1.379 174.675 176.094 -0.066 0.000 1.135 246 V CA -0.636 61.543 62.300 -0.201 0.000 1.022 246 V CB 2.138 33.497 31.823 -0.773 0.000 1.056 246 V HN 0.937 nan 8.190 nan 0.000 0.436 247 E N 1.204 121.429 120.200 0.041 0.000 2.165 247 E HA 0.696 5.049 4.350 0.005 0.000 0.266 247 E C -0.809 175.884 176.600 0.155 0.000 0.889 247 E CA -0.698 55.757 56.400 0.092 0.000 0.756 247 E CB 2.046 31.809 29.700 0.106 0.000 1.131 247 E HN 1.095 nan 8.360 nan 0.000 0.411 248 V N 1.379 121.433 119.914 0.232 0.000 3.158 248 V HA 0.570 4.693 4.120 0.005 0.000 0.315 248 V C -2.154 174.096 176.094 0.259 0.000 1.148 248 V CA -1.879 60.597 62.300 0.294 0.000 1.042 248 V CB 1.090 33.128 31.823 0.359 0.000 1.101 248 V HN 0.576 nan 8.190 nan 0.000 0.448 249 P HA -0.131 nan 4.420 nan 0.000 0.216 249 P C 0.881 178.297 177.300 0.193 0.000 1.154 249 P CA 1.790 65.010 63.100 0.199 0.000 0.865 249 P CB -0.023 31.795 31.700 0.197 0.000 0.789 250 N N -1.009 117.839 118.700 0.248 0.000 2.314 250 N HA 0.196 4.939 4.740 0.005 0.000 0.200 250 N C 1.025 176.727 175.510 0.319 0.000 1.135 250 N CA 0.934 54.134 53.050 0.249 0.000 0.835 250 N CB 0.737 39.364 38.487 0.233 0.000 0.989 250 N HN 0.204 nan 8.380 nan 0.000 0.478 251 G N 0.160 109.137 108.800 0.294 0.000 2.325 251 G HA2 0.058 4.021 3.960 0.005 0.000 0.285 251 G HA3 0.058 4.021 3.960 0.005 0.000 0.285 251 G C -1.615 173.404 174.900 0.197 0.000 1.303 251 G CA -0.923 44.319 45.100 0.237 0.000 0.970 251 G HN 0.032 nan 8.290 nan 0.000 0.490 252 I N 0.525 121.123 120.570 0.046 0.000 2.412 252 I HA 0.603 4.776 4.170 0.005 0.000 0.296 252 I C -0.719 175.346 176.117 -0.086 0.000 0.987 252 I CA -0.727 60.553 61.300 -0.034 0.000 1.180 252 I CB 1.614 39.493 38.000 -0.201 0.000 1.340 252 I HN 0.485 nan 8.210 nan 0.000 0.455 253 Y N 4.961 125.218 120.300 -0.072 0.000 2.570 253 Y HA 0.573 5.126 4.550 0.005 0.000 0.345 253 Y C -0.680 175.067 175.900 -0.254 0.000 1.014 253 Y CA -0.716 57.244 58.100 -0.233 0.000 1.063 253 Y CB 2.039 40.054 38.460 -0.741 0.000 1.272 253 Y HN 0.432 nan 8.280 nan 0.000 0.477 254 Y N -1.001 119.145 120.300 -0.257 0.000 2.562 254 Y HA 0.988 5.540 4.550 0.005 0.000 0.345 254 Y C -0.502 174.868 175.900 -0.884 0.000 1.045 254 Y CA -1.646 56.107 58.100 -0.578 0.000 1.028 254 Y CB 1.677 39.846 38.460 -0.484 0.000 1.297 254 Y HN 0.716 nan 8.280 nan 0.000 0.463 255 G N 0.907 108.672 108.800 -1.724 0.000 2.645 255 G HA2 0.676 4.639 3.960 0.005 0.000 0.292 255 G HA3 0.676 4.639 3.960 0.005 0.000 0.292 255 G C -2.449 171.599 174.900 -1.419 0.000 1.415 255 G CA -1.133 43.036 45.100 -1.552 0.000 0.785 255 G HN 0.541 nan 8.290 nan 0.000 0.483 256 F N 0.578 120.370 119.950 -0.264 0.000 2.588 256 F HA 0.581 5.111 4.527 0.005 0.000 0.310 256 F C -2.038 173.817 175.800 0.093 0.000 1.082 256 F CA -1.789 56.194 58.000 -0.029 0.000 0.929 256 F CB 3.002 42.012 39.000 0.017 0.000 1.254 256 F HN 0.235 nan 8.300 nan 0.000 0.455 257 P HA 0.030 nan 4.420 nan 0.000 0.272 257 P C -0.436 176.731 177.300 -0.222 0.000 1.240 257 P CA -0.258 62.916 63.100 0.124 0.000 0.791 257 P CB 1.291 33.038 31.700 0.077 0.000 0.978 258 S N 0.851 116.496 115.700 -0.091 0.000 2.531 258 S HA 0.275 4.748 4.470 0.005 0.000 0.279 258 S C -0.814 173.698 174.600 -0.147 0.000 1.305 258 S CA -0.416 57.761 58.200 -0.037 0.000 1.058 258 S CB -1.084 62.150 63.200 0.057 0.000 0.899 258 S HN 0.206 nan 8.310 nan 0.000 0.493 259 F N 3.165 123.235 119.950 0.200 0.000 2.388 259 F HA 0.495 5.024 4.527 0.005 0.000 0.358 259 F C 1.409 177.273 175.800 0.106 0.000 1.122 259 F CA -0.135 57.965 58.000 0.168 0.000 1.056 259 F CB 1.356 40.482 39.000 0.210 0.000 1.155 259 F HN 0.879 nan 8.300 nan 0.000 0.461 260 G N 2.149 111.093 108.800 0.239 0.000 2.305 260 G HA2 -0.027 3.936 3.960 0.005 0.000 0.287 260 G HA3 -0.027 3.936 3.960 0.005 0.000 0.287 260 G C 1.026 175.989 174.900 0.105 0.000 1.036 260 G CA 0.466 45.651 45.100 0.141 0.000 0.887 260 G HN 1.736 nan 8.290 nan 0.000 0.505 261 G N -2.248 106.615 108.800 0.106 0.000 2.153 261 G HA2 -0.160 3.803 3.960 0.005 0.000 0.252 261 G HA3 -0.160 3.803 3.960 0.005 0.000 0.252 261 G C 2.001 176.950 174.900 0.081 0.000 0.994 261 G CA 1.621 46.769 45.100 0.080 0.000 0.698 261 G HN 2.307 nan 8.290 nan 0.000 0.521 262 C N -0.553 118.819 119.300 0.121 0.000 2.472 262 C HA 0.558 5.021 4.460 0.005 0.000 0.278 262 C C 1.777 176.877 174.990 0.182 0.000 1.447 262 C CA 0.210 59.296 59.018 0.113 0.000 1.773 262 C CB -1.211 26.625 27.740 0.161 0.000 1.793 262 C HN 2.463 nan 8.230 nan 0.000 0.544 263 G N 0.262 109.170 108.800 0.180 0.000 2.675 263 G HA2 0.019 3.982 3.960 0.005 0.000 0.686 263 G HA3 0.019 3.982 3.960 0.005 0.000 0.686 263 G C -0.835 174.191 174.900 0.209 0.000 1.215 263 G CA -0.226 44.982 45.100 0.180 0.000 0.777 263 G HN 1.109 nan 8.290 nan 0.000 0.638 264 L N 0.641 121.937 121.223 0.122 0.000 2.453 264 L HA 0.615 4.958 4.340 0.005 0.000 0.272 264 L C 0.765 177.709 176.870 0.122 0.000 1.182 264 L CA -0.148 54.755 54.840 0.106 0.000 0.858 264 L CB 0.464 42.508 42.059 -0.025 0.000 1.120 264 L HN 0.730 nan 8.230 nan 0.000 0.474 265 K N 5.000 125.424 120.400 0.039 0.000 2.182 265 K HA 0.588 4.911 4.320 0.005 0.000 0.262 265 K C -1.647 174.947 176.600 -0.011 0.000 0.957 265 K CA -0.787 55.355 56.287 -0.241 0.000 0.842 265 K CB 1.540 33.637 32.500 -0.672 0.000 1.099 265 K HN 0.584 nan 8.250 nan 0.000 0.438 266 L N 2.115 123.316 121.223 -0.037 0.000 2.409 266 L HA 0.716 5.059 4.340 0.005 0.000 0.262 266 L C -1.048 175.694 176.870 -0.214 0.000 0.992 266 L CA -0.116 54.661 54.840 -0.105 0.000 0.817 266 L CB 2.353 44.437 42.059 0.042 0.000 1.350 266 L HN 0.765 nan 8.230 nan 0.000 0.411 267 G N 1.415 109.829 108.800 -0.643 0.000 2.612 267 G HA2 0.442 4.405 3.960 0.005 0.000 0.298 267 G HA3 0.442 4.405 3.960 0.005 0.000 0.298 267 G C -2.407 172.192 174.900 -0.502 0.000 1.336 267 G CA -0.399 44.302 45.100 -0.664 0.000 0.953 267 G HN 0.450 nan 8.290 nan 0.000 0.482 268 Y N 1.212 121.346 120.300 -0.276 0.000 2.342 268 Y HA 0.413 4.966 4.550 0.005 0.000 0.338 268 Y C 1.010 176.860 175.900 -0.083 0.000 0.965 268 Y CA -1.257 56.603 58.100 -0.399 0.000 1.159 268 Y CB 1.302 39.597 38.460 -0.275 0.000 1.157 268 Y HN 0.753 nan 8.280 nan 0.000 0.486 269 H N 2.397 121.424 119.070 -0.070 0.000 2.372 269 H HA -0.041 4.518 4.556 0.005 0.000 0.301 269 H C 1.764 176.944 175.328 -0.247 0.000 1.065 269 H CA 2.474 58.534 56.048 0.020 0.000 1.364 269 H CB 0.347 30.129 29.762 0.033 0.000 1.406 269 H HN 0.667 nan 8.280 nan 0.000 0.521 270 T N -2.261 111.987 114.554 -0.511 0.000 3.085 270 T HA -0.029 4.324 4.350 0.005 0.000 0.263 270 T C 0.384 174.742 174.700 -0.569 0.000 1.127 270 T CA 0.205 61.986 62.100 -0.533 0.000 1.103 270 T CB -0.290 68.381 68.868 -0.328 0.000 0.921 270 T HN 0.168 nan 8.240 nan 0.000 0.510 271 F N 0.937 120.307 119.950 -0.967 0.000 2.551 271 F HA 0.713 5.243 4.527 0.005 0.000 0.316 271 F C -0.127 175.396 175.800 -0.462 0.000 1.089 271 F CA -0.714 56.896 58.000 -0.649 0.000 0.915 271 F CB 1.816 40.462 39.000 -0.590 0.000 1.186 271 F HN 0.230 nan 8.300 nan 0.000 0.456 272 G N 3.695 111.487 108.800 -1.680 0.000 2.632 272 G HA2 0.444 4.407 3.960 0.005 0.000 0.292 272 G HA3 0.444 4.407 3.960 0.005 0.000 0.292 272 G C -2.210 172.125 174.900 -0.942 0.000 1.465 272 G CA -0.965 43.419 45.100 -1.193 0.000 0.824 272 G HN 0.592 nan 8.290 nan 0.000 0.509 273 Q N 0.713 120.131 119.800 -0.636 0.000 2.288 273 Q HA 0.398 4.741 4.340 0.005 0.000 0.254 273 Q C 0.133 175.943 176.000 -0.317 0.000 0.932 273 Q CA 0.022 55.578 55.803 -0.413 0.000 0.902 273 Q CB 1.302 29.765 28.738 -0.458 0.000 1.203 273 Q HN 0.403 nan 8.270 nan 0.000 0.415 274 K N 2.539 122.744 120.400 -0.326 0.000 2.379 274 K HA 0.355 4.678 4.320 0.005 0.000 0.284 274 K C -0.312 176.099 176.600 -0.315 0.000 1.044 274 K CA -0.061 55.929 56.287 -0.495 0.000 0.974 274 K CB 0.179 32.434 32.500 -0.409 0.000 0.962 274 K HN 0.540 nan 8.250 nan 0.000 0.474 275 I N -1.958 118.422 120.570 -0.316 0.000 3.354 275 I HA 0.411 4.585 4.170 0.005 0.000 0.316 275 I C -1.095 174.904 176.117 -0.197 0.000 1.182 275 I CA -0.924 60.254 61.300 -0.204 0.000 0.942 275 I CB 1.684 39.584 38.000 -0.167 0.000 1.299 275 I HN 0.334 nan 8.210 nan 0.000 0.473 276 D N 2.006 122.314 120.400 -0.153 0.000 2.278 276 D HA 0.400 5.043 4.640 0.005 0.000 0.245 276 D C -2.038 174.137 176.300 -0.208 0.000 1.052 276 D CA -2.006 51.898 54.000 -0.160 0.000 0.834 276 D CB 2.814 43.559 40.800 -0.092 0.000 1.194 276 D HN 0.424 nan 8.370 nan 0.000 0.481 277 P HA -0.094 nan 4.420 nan 0.000 0.223 277 P C 0.382 177.530 177.300 -0.253 0.000 1.144 277 P CA 0.850 63.592 63.100 -0.597 0.000 0.783 277 P CB 0.611 31.425 31.700 -1.477 0.000 0.771 278 D N -0.895 119.470 120.400 -0.058 0.000 2.367 278 D HA 0.003 4.646 4.640 0.005 0.000 0.207 278 D C 1.512 177.866 176.300 0.090 0.000 1.034 278 D CA 1.179 55.269 54.000 0.150 0.000 0.861 278 D CB 0.181 41.103 40.800 0.203 0.000 0.943 278 D HN 0.332 nan 8.370 nan 0.000 0.515 279 T N -2.002 112.567 114.554 0.024 0.000 3.043 279 T HA 0.214 4.568 4.350 0.005 0.000 0.272 279 T C 0.884 175.594 174.700 0.017 0.000 0.990 279 T CA -0.427 61.689 62.100 0.026 0.000 0.897 279 T CB 0.269 69.147 68.868 0.016 0.000 1.111 279 T HN 0.019 nan 8.240 nan 0.000 0.529 280 I N 2.538 123.105 120.570 -0.004 0.000 2.775 280 I HA 0.135 4.308 4.170 0.005 0.000 0.290 280 I C 0.105 176.246 176.117 0.040 0.000 1.203 280 I CA -0.096 61.205 61.300 0.001 0.000 1.433 280 I CB 0.490 38.466 38.000 -0.040 0.000 1.354 280 I HN 0.267 nan 8.210 nan 0.000 0.579 281 N N 6.385 125.130 118.700 0.074 0.000 2.406 281 N HA 0.190 4.933 4.740 0.005 0.000 0.251 281 N C 0.230 175.795 175.510 0.091 0.000 1.069 281 N CA -0.586 52.512 53.050 0.080 0.000 0.947 281 N CB 0.517 39.059 38.487 0.092 0.000 1.111 281 N HN 0.575 nan 8.380 nan 0.000 0.497 282 R N 1.902 122.443 120.500 0.069 0.000 2.363 282 R HA 0.007 4.351 4.340 0.005 0.000 0.236 282 R C -0.204 176.157 176.300 0.101 0.000 0.966 282 R CA 0.181 56.329 56.100 0.081 0.000 1.100 282 R CB 0.038 30.367 30.300 0.048 0.000 1.125 282 R HN 0.639 nan 8.270 nan 0.000 0.514 283 E N 1.077 121.335 120.200 0.097 0.000 2.174 283 E HA 0.061 4.414 4.350 0.005 0.000 0.282 283 E C -1.133 175.566 176.600 0.165 0.000 0.992 283 E CA -0.602 55.866 56.400 0.114 0.000 0.803 283 E CB 0.652 30.391 29.700 0.065 0.000 1.090 283 E HN -0.067 nan 8.360 nan 0.000 0.396 284 F N 3.981 123.969 119.950 0.063 0.000 2.443 284 F HA 0.413 4.943 4.527 0.005 0.000 0.353 284 F C 1.203 177.045 175.800 0.071 0.000 1.101 284 F CA 1.236 59.284 58.000 0.081 0.000 1.226 284 F CB 1.001 40.041 39.000 0.067 0.000 1.140 284 F HN 0.698 nan 8.300 nan 0.000 0.557 285 G N 3.253 111.875 108.800 -0.298 0.000 2.195 285 G HA2 -0.272 3.691 3.960 0.005 0.000 0.224 285 G HA3 -0.272 3.691 3.960 0.005 0.000 0.224 285 G C 0.711 175.576 174.900 -0.059 0.000 0.990 285 G CA 0.309 45.358 45.100 -0.085 0.000 0.639 285 G HN 1.485 nan 8.290 nan 0.000 0.514 286 V N -2.591 117.275 119.914 -0.080 0.000 3.141 286 V HA 0.399 4.522 4.120 0.005 0.000 0.265 286 V C 0.964 176.852 176.094 -0.344 0.000 1.126 286 V CA 0.839 63.024 62.300 -0.193 0.000 1.141 286 V CB -0.769 30.903 31.823 -0.251 0.000 0.743 286 V HN 0.426 nan 8.190 nan 0.000 0.492 287 Y N 0.695 120.952 120.300 -0.072 0.000 2.393 287 Y HA 0.555 5.108 4.550 0.005 0.000 0.341 287 Y C -1.412 174.460 175.900 -0.046 0.000 0.988 287 Y CA -2.290 55.788 58.100 -0.037 0.000 1.078 287 Y CB 1.950 40.402 38.460 -0.014 0.000 1.203 287 Y HN -0.150 nan 8.280 nan 0.000 0.453 288 P HA -0.147 nan 4.420 nan 0.000 0.220 288 P C 0.211 177.557 177.300 0.077 0.000 1.148 288 P CA 1.471 64.614 63.100 0.072 0.000 0.803 288 P CB 0.462 32.197 31.700 0.057 0.000 0.782 289 E N 0.063 120.327 120.200 0.106 0.000 2.268 289 E HA -0.134 4.219 4.350 0.005 0.000 0.195 289 E C 1.637 178.299 176.600 0.104 0.000 0.995 289 E CA 0.801 57.259 56.400 0.096 0.000 0.836 289 E CB -0.830 28.931 29.700 0.102 0.000 0.763 289 E HN 0.255 nan 8.360 nan 0.000 0.491 290 D N 0.900 121.312 120.400 0.020 0.000 2.103 290 D HA -0.220 4.423 4.640 0.005 0.000 0.190 290 D C 1.838 178.125 176.300 -0.022 0.000 0.997 290 D CA 1.456 55.346 54.000 -0.183 0.000 0.833 290 D CB -0.119 40.261 40.800 -0.701 0.000 0.961 290 D HN 0.325 nan 8.370 nan 0.000 0.447 291 E N -0.090 120.150 120.200 0.066 0.000 2.140 291 E HA -0.080 4.273 4.350 0.005 0.000 0.191 291 E C 2.007 178.754 176.600 0.244 0.000 0.973 291 E CA 0.747 57.345 56.400 0.330 0.000 0.829 291 E CB 0.159 30.077 29.700 0.363 0.000 0.781 291 E HN 0.201 nan 8.360 nan 0.000 0.466 292 S N 0.296 116.082 115.700 0.145 0.000 2.399 292 S HA -0.146 4.327 4.470 0.005 0.000 0.231 292 S C 1.581 176.227 174.600 0.077 0.000 1.022 292 S CA 1.436 59.694 58.200 0.097 0.000 0.983 292 S CB -0.575 62.661 63.200 0.061 0.000 0.803 292 S HN 0.289 nan 8.310 nan 0.000 0.480 293 N N 1.168 119.924 118.700 0.093 0.000 2.244 293 N HA 0.095 4.838 4.740 0.005 0.000 0.183 293 N C 1.699 177.274 175.510 0.108 0.000 1.016 293 N CA 1.282 54.362 53.050 0.050 0.000 0.866 293 N CB -0.291 38.243 38.487 0.078 0.000 0.980 293 N HN 0.393 nan 8.380 nan 0.000 0.430 294 L N 0.569 121.897 121.223 0.175 0.000 2.044 294 L HA -0.050 4.293 4.340 0.005 0.000 0.205 294 L C 2.283 179.143 176.870 -0.018 0.000 1.075 294 L CA 0.983 55.915 54.840 0.154 0.000 0.747 294 L CB -0.334 41.904 42.059 0.298 0.000 0.903 294 L HN 0.096 nan 8.230 nan 0.000 0.435 295 R N 0.251 120.731 120.500 -0.034 0.000 2.120 295 R HA -0.107 4.236 4.340 0.005 0.000 0.234 295 R C 2.417 178.663 176.300 -0.090 0.000 1.123 295 R CA 1.115 57.140 56.100 -0.124 0.000 0.975 295 R CB -0.468 29.803 30.300 -0.047 0.000 0.866 295 R HN 0.354 nan 8.270 nan 0.000 0.446 296 A N 0.907 123.704 122.820 -0.040 0.000 1.940 296 A HA -0.216 4.107 4.320 0.005 0.000 0.219 296 A C 1.921 179.458 177.584 -0.078 0.000 1.176 296 A CA 1.264 53.271 52.037 -0.050 0.000 0.631 296 A CB -0.548 18.443 19.000 -0.016 0.000 0.814 296 A HN 0.392 nan 8.150 nan 0.000 0.446 297 F N 0.359 120.142 119.950 -0.278 0.000 2.098 297 F HA -0.027 4.503 4.527 0.005 0.000 0.294 297 F C 1.927 177.621 175.800 -0.176 0.000 1.107 297 F CA 1.496 59.291 58.000 -0.342 0.000 1.234 297 F CB -0.249 38.204 39.000 -0.912 0.000 1.002 297 F HN 0.125 nan 8.300 nan 0.000 0.472 298 L N 0.774 121.957 121.223 -0.067 0.000 2.012 298 L HA -0.252 4.091 4.340 0.005 0.000 0.210 298 L C 2.595 179.306 176.870 -0.264 0.000 1.073 298 L CA 2.135 56.864 54.840 -0.184 0.000 0.748 298 L CB -1.240 40.649 42.059 -0.284 0.000 0.891 298 L HN 0.338 nan 8.230 nan 0.000 0.431 299 E N 0.200 120.258 120.200 -0.236 0.000 2.265 299 E HA -0.289 4.064 4.350 0.005 0.000 0.196 299 E C 1.867 178.293 176.600 -0.290 0.000 0.996 299 E CA 1.523 57.791 56.400 -0.220 0.000 0.832 299 E CB -0.108 29.491 29.700 -0.169 0.000 0.756 299 E HN 0.489 nan 8.360 nan 0.000 0.491 300 E N 0.104 120.053 120.200 -0.418 0.000 2.127 300 E HA -0.043 4.310 4.350 0.005 0.000 0.191 300 E C 1.056 177.170 176.600 -0.810 0.000 0.964 300 E CA 0.887 56.902 56.400 -0.641 0.000 0.832 300 E CB -0.076 29.124 29.700 -0.833 0.000 0.790 300 E HN 0.424 nan 8.360 nan 0.000 0.465 301 Y N -0.922 119.039 120.300 -0.565 0.000 2.507 301 Y HA 0.413 4.966 4.550 0.005 0.000 0.263 301 Y C 0.638 176.345 175.900 -0.322 0.000 1.093 301 Y CA 0.247 58.021 58.100 -0.543 0.000 1.285 301 Y CB 0.683 38.608 38.460 -0.892 0.000 1.115 301 Y HN -0.076 nan 8.280 nan 0.000 0.533 302 M N 1.328 120.832 119.600 -0.160 0.000 3.600 302 M HA 0.216 4.699 4.480 0.005 0.000 0.397 302 M C -2.187 174.053 176.300 -0.099 0.000 1.860 302 M CA -1.102 54.196 55.300 -0.004 0.000 0.514 302 M CB 1.434 34.049 32.600 0.026 0.000 1.473 302 M HN -0.179 nan 8.290 nan 0.000 0.485 303 P HA -0.165 nan 4.420 nan 0.000 0.217 303 P C 1.227 178.485 177.300 -0.070 0.000 1.148 303 P CA 1.817 64.857 63.100 -0.100 0.000 0.828 303 P CB 0.088 31.733 31.700 -0.091 0.000 0.783 304 G N -0.637 108.191 108.800 0.046 0.000 2.920 304 G HA2 0.149 4.112 3.960 0.005 0.000 0.208 304 G HA3 0.149 4.112 3.960 0.005 0.000 0.208 304 G C 1.216 176.006 174.900 -0.183 0.000 1.159 304 G CA 0.512 45.668 45.100 0.093 0.000 0.784 304 G HN 0.438 nan 8.290 nan 0.000 0.535 305 A N 0.002 122.484 122.820 -0.562 0.000 2.574 305 A HA 0.337 4.660 4.320 0.005 0.000 0.283 305 A C 0.795 178.166 177.584 -0.356 0.000 1.270 305 A CA -0.461 51.154 52.037 -0.703 0.000 0.945 305 A CB -0.275 17.968 19.000 -1.263 0.000 1.127 305 A HN 0.315 nan 8.150 nan 0.000 0.522 306 N N 0.478 119.031 118.700 -0.246 0.000 2.671 306 N HA 0.251 4.995 4.740 0.005 0.000 0.303 306 N C 0.668 176.152 175.510 -0.044 0.000 1.351 306 N CA 0.066 52.987 53.050 -0.215 0.000 0.991 306 N CB 0.191 38.558 38.487 -0.200 0.000 1.307 306 N HN 0.419 nan 8.380 nan 0.000 0.512 307 G N -0.071 108.758 108.800 0.048 0.000 2.574 307 G HA2 0.087 4.050 3.960 0.005 0.000 0.248 307 G HA3 0.087 4.050 3.960 0.005 0.000 0.248 307 G C -0.288 174.724 174.900 0.186 0.000 1.422 307 G CA -0.382 44.774 45.100 0.093 0.000 1.051 307 G HN 0.342 nan 8.290 nan 0.000 0.560 308 E N -0.903 119.367 120.200 0.117 0.000 2.442 308 E HA 0.046 4.399 4.350 0.005 0.000 0.262 308 E C -0.403 176.236 176.600 0.065 0.000 1.004 308 E CA -0.411 56.044 56.400 0.092 0.000 0.928 308 E CB 0.634 30.357 29.700 0.039 0.000 0.937 308 E HN 0.218 nan 8.360 nan 0.000 0.446 309 L N 4.601 125.818 121.223 -0.009 0.000 2.418 309 L HA 0.050 4.393 4.340 0.005 0.000 0.274 309 L C 0.509 177.252 176.870 -0.212 0.000 1.135 309 L CA 0.747 55.428 54.840 -0.265 0.000 0.870 309 L CB 0.541 42.459 42.059 -0.234 0.000 1.154 309 L HN 0.508 nan 8.230 nan 0.000 0.462 310 K N 4.322 124.576 120.400 -0.244 0.000 2.308 310 K HA 0.208 4.531 4.320 0.005 0.000 0.197 310 K C 0.175 176.644 176.600 -0.219 0.000 1.049 310 K CA 0.189 56.376 56.287 -0.168 0.000 0.991 310 K CB 0.400 32.836 32.500 -0.106 0.000 0.836 310 K HN 0.613 nan 8.250 nan 0.000 0.500 311 R N -0.348 119.984 120.500 -0.280 0.000 2.728 311 R HA 0.282 4.625 4.340 0.005 0.000 0.259 311 R C -1.820 174.270 176.300 -0.350 0.000 1.057 311 R CA -0.514 55.407 56.100 -0.299 0.000 0.908 311 R CB 1.362 31.406 30.300 -0.427 0.000 1.259 311 R HN 0.137 nan 8.270 nan 0.000 0.472 312 G N 0.886 109.426 108.800 -0.434 0.000 2.574 312 G HA2 0.816 4.779 3.960 0.005 0.000 0.299 312 G HA3 0.816 4.779 3.960 0.005 0.000 0.299 312 G C -1.629 173.206 174.900 -0.108 0.000 1.298 312 G CA -0.272 44.400 45.100 -0.712 0.000 0.952 312 G HN 0.707 nan 8.290 nan 0.000 0.477 313 A N -0.230 122.664 122.820 0.123 0.000 2.539 313 A HA 0.807 5.130 4.320 0.005 0.000 0.296 313 A C -1.410 176.351 177.584 0.296 0.000 1.073 313 A CA -0.563 51.608 52.037 0.224 0.000 0.700 313 A CB 2.071 21.190 19.000 0.198 0.000 1.296 313 A HN 1.278 nan 8.150 nan 0.000 0.405 314 V N 0.730 120.813 119.914 0.283 0.000 2.483 314 V HA 0.599 4.722 4.120 0.005 0.000 0.297 314 V C -0.112 176.117 176.094 0.226 0.000 1.027 314 V CA -0.438 61.990 62.300 0.213 0.000 0.855 314 V CB 0.835 32.767 31.823 0.182 0.000 0.995 314 V HN 1.377 nan 8.190 nan 0.000 0.424 315 C N 6.205 125.546 119.300 0.068 0.000 3.259 315 C HA 0.870 5.333 4.460 0.005 0.000 0.328 315 C C -0.823 174.164 174.990 -0.004 0.000 1.425 315 C CA -0.670 58.365 59.018 0.028 0.000 1.465 315 C CB 2.023 29.595 27.740 -0.280 0.000 1.890 315 C HN 0.871 nan 8.230 nan 0.000 0.450 316 M N 2.374 121.998 119.600 0.041 0.000 2.530 316 M HA 0.518 5.001 4.480 0.005 0.000 0.307 316 M C -1.614 174.810 176.300 0.207 0.000 1.161 316 M CA -0.355 54.966 55.300 0.034 0.000 0.903 316 M CB 1.999 34.601 32.600 0.004 0.000 1.711 316 M HN 0.608 nan 8.290 nan 0.000 0.451 317 Y N 0.247 120.579 120.300 0.052 0.000 2.457 317 Y HA 0.569 5.122 4.550 0.005 0.000 0.333 317 Y C 0.137 176.104 175.900 0.111 0.000 1.119 317 Y CA -1.584 56.563 58.100 0.077 0.000 1.143 317 Y CB 2.028 40.502 38.460 0.023 0.000 1.230 317 Y HN 0.488 nan 8.280 nan 0.000 0.469 318 T N 3.762 118.482 114.554 0.278 0.000 2.934 318 T HA 0.378 4.731 4.350 0.005 0.000 0.328 318 T C -0.434 174.370 174.700 0.173 0.000 1.068 318 T CA -0.943 61.272 62.100 0.192 0.000 1.018 318 T CB 0.255 69.208 68.868 0.142 0.000 1.009 318 T HN 0.316 nan 8.240 nan 0.000 0.471 319 K N 2.360 122.886 120.400 0.210 0.000 2.130 319 K HA 0.597 4.920 4.320 0.005 0.000 0.268 319 K C 0.758 177.421 176.600 0.105 0.000 0.983 319 K CA -0.807 55.570 56.287 0.151 0.000 0.893 319 K CB 1.135 33.730 32.500 0.160 0.000 1.066 319 K HN 0.611 nan 8.250 nan 0.000 0.450 320 T N -1.154 113.443 114.554 0.073 0.000 2.912 320 T HA 0.260 4.613 4.350 0.005 0.000 0.280 320 T C 1.453 176.177 174.700 0.041 0.000 0.989 320 T CA -0.883 61.248 62.100 0.052 0.000 0.995 320 T CB 0.579 69.479 68.868 0.054 0.000 1.077 320 T HN 0.423 nan 8.240 nan 0.000 0.531 321 L N 0.605 121.847 121.223 0.031 0.000 2.131 321 L HA -0.018 4.325 4.340 0.005 0.000 0.210 321 L C 2.003 178.871 176.870 -0.003 0.000 1.092 321 L CA 1.560 56.411 54.840 0.019 0.000 0.759 321 L CB -0.531 41.540 42.059 0.019 0.000 0.903 321 L HN 0.818 nan 8.230 nan 0.000 0.435 322 D N -1.521 118.875 120.400 -0.006 0.000 2.369 322 D HA -0.072 4.571 4.640 0.005 0.000 0.211 322 D C 0.488 176.645 176.300 -0.238 0.000 1.077 322 D CA -0.093 53.869 54.000 -0.063 0.000 0.842 322 D CB -0.085 40.743 40.800 0.047 0.000 0.947 322 D HN 0.255 nan 8.370 nan 0.000 0.509 323 E N -0.390 119.742 120.200 -0.114 0.000 2.883 323 E HA -0.212 4.141 4.350 0.005 0.000 0.271 323 E C -0.430 176.166 176.600 -0.008 0.000 1.049 323 E CA 0.658 57.019 56.400 -0.065 0.000 0.817 323 E CB -1.352 28.282 29.700 -0.109 0.000 1.407 323 E HN 0.573 nan 8.360 nan 0.000 0.434 324 H N -0.843 118.343 119.070 0.192 0.000 2.567 324 H HA 0.369 4.928 4.556 0.005 0.000 0.345 324 H C 0.681 176.125 175.328 0.193 0.000 1.169 324 H CA -0.573 55.594 56.048 0.199 0.000 1.227 324 H CB 0.518 30.373 29.762 0.154 0.000 1.607 324 H HN -0.139 nan 8.280 nan 0.000 0.534 325 F N 0.354 120.440 119.950 0.227 0.000 2.390 325 F HA 0.265 4.795 4.527 0.005 0.000 0.307 325 F C 0.940 176.637 175.800 -0.173 0.000 1.227 325 F CA -0.660 57.130 58.000 -0.350 0.000 1.179 325 F CB 0.092 38.501 39.000 -0.985 0.000 1.280 325 F HN 0.216 nan 8.300 nan 0.000 0.548 326 I N 2.422 122.892 120.570 -0.168 0.000 2.411 326 I HA 0.382 4.555 4.170 0.005 0.000 0.284 326 I C -0.977 175.070 176.117 -0.117 0.000 1.012 326 I CA -0.107 61.152 61.300 -0.068 0.000 1.119 326 I CB 1.139 39.090 38.000 -0.082 0.000 1.261 326 I HN 0.315 nan 8.210 nan 0.000 0.448 327 I N 5.800 126.374 120.570 0.007 0.000 2.531 327 I HA 0.459 4.632 4.170 0.005 0.000 0.283 327 I C -1.203 174.949 176.117 0.057 0.000 1.083 327 I CA -0.198 61.111 61.300 0.014 0.000 1.071 327 I CB 1.647 39.646 38.000 -0.003 0.000 1.210 327 I HN 0.480 nan 8.210 nan 0.000 0.450 328 D N 4.640 125.059 120.400 0.031 0.000 2.764 328 D HA 0.416 5.059 4.640 0.005 0.000 0.293 328 D C -1.272 175.044 176.300 0.027 0.000 1.287 328 D CA -0.419 53.599 54.000 0.031 0.000 0.768 328 D CB 1.777 42.590 40.800 0.022 0.000 1.288 328 D HN 0.208 nan 8.370 nan 0.000 0.426 329 L N 1.495 122.738 121.223 0.034 0.000 2.436 329 L HA 0.236 4.579 4.340 0.005 0.000 0.265 329 L C 0.902 177.817 176.870 0.075 0.000 1.168 329 L CA -0.602 54.273 54.840 0.058 0.000 0.815 329 L CB 0.539 42.632 42.059 0.056 0.000 1.109 329 L HN 0.432 nan 8.230 nan 0.000 0.462 330 H N 4.690 123.767 119.070 0.012 0.000 2.964 330 H HA 0.031 4.590 4.556 0.005 0.000 0.328 330 H C -1.722 173.598 175.328 -0.012 0.000 1.030 330 H CA -1.529 54.526 56.048 0.012 0.000 1.445 330 H CB 1.405 31.203 29.762 0.061 0.000 1.449 330 H HN 0.349 nan 8.280 nan 0.000 0.581 331 P HA -0.154 nan 4.420 nan 0.000 0.217 331 P C 0.337 177.686 177.300 0.083 0.000 1.148 331 P CA 1.455 64.577 63.100 0.037 0.000 0.828 331 P CB 0.372 32.040 31.700 -0.054 0.000 0.783 332 E N -1.986 118.341 120.200 0.212 0.000 2.460 332 E HA 0.035 4.388 4.350 0.005 0.000 0.200 332 E C 0.202 176.457 176.600 -0.574 0.000 1.011 332 E CA 0.145 56.405 56.400 -0.234 0.000 0.912 332 E CB 0.065 29.511 29.700 -0.423 0.000 0.953 332 E HN 0.477 nan 8.360 nan 0.000 0.494 333 H N 0.150 119.220 119.070 -0.001 0.000 3.013 333 H HA 0.117 4.676 4.556 0.005 0.000 0.326 333 H C 0.502 175.828 175.328 -0.004 0.000 0.973 333 H CA -0.393 55.604 56.048 -0.084 0.000 1.369 333 H CB 1.735 31.339 29.762 -0.262 0.000 1.598 333 H HN 0.019 nan 8.280 nan 0.000 0.518 334 S N 1.785 117.544 115.700 0.098 0.000 2.515 334 S HA -0.160 4.313 4.470 0.005 0.000 0.231 334 S C 1.107 175.746 174.600 0.063 0.000 0.987 334 S CA 0.681 58.923 58.200 0.070 0.000 0.936 334 S CB -0.155 63.072 63.200 0.045 0.000 0.766 334 S HN 0.617 nan 8.310 nan 0.000 0.528 335 N N 1.008 119.748 118.700 0.066 0.000 2.313 335 N HA 0.142 4.886 4.740 0.005 0.000 0.207 335 N C -0.504 175.018 175.510 0.019 0.000 1.141 335 N CA -0.213 52.859 53.050 0.036 0.000 0.830 335 N CB 0.157 38.659 38.487 0.025 0.000 1.008 335 N HN 0.323 nan 8.380 nan 0.000 0.481 336 V N 0.646 120.586 119.914 0.043 0.000 2.577 336 V HA 0.403 4.526 4.120 0.005 0.000 0.303 336 V C -0.570 175.562 176.094 0.064 0.000 1.042 336 V CA -0.937 61.379 62.300 0.027 0.000 0.872 336 V CB 2.131 33.957 31.823 0.005 0.000 0.998 336 V HN -0.079 nan 8.190 nan 0.000 0.423 337 V N 5.649 125.581 119.914 0.030 0.000 2.459 337 V HA 0.571 4.694 4.120 0.005 0.000 0.295 337 V C -0.387 175.719 176.094 0.021 0.000 1.029 337 V CA -0.599 61.719 62.300 0.030 0.000 0.874 337 V CB 1.928 33.759 31.823 0.014 0.000 0.985 337 V HN 0.585 nan 8.190 nan 0.000 0.438 338 I N 3.460 124.043 120.570 0.022 0.000 2.441 338 I HA 0.755 4.928 4.170 0.005 0.000 0.295 338 I C 0.192 176.323 176.117 0.023 0.000 0.994 338 I CA -0.626 60.682 61.300 0.013 0.000 1.144 338 I CB 1.660 39.654 38.000 -0.011 0.000 1.314 338 I HN 0.734 nan 8.210 nan 0.000 0.445 339 A N 5.054 127.908 122.820 0.056 0.000 2.410 339 A HA 0.910 5.233 4.320 0.005 0.000 0.289 339 A C -0.481 177.198 177.584 0.158 0.000 1.200 339 A CA -0.304 51.810 52.037 0.128 0.000 0.751 339 A CB 1.198 20.316 19.000 0.196 0.000 1.161 339 A HN 0.944 nan 8.150 nan 0.000 0.459 340 A N 0.902 123.662 122.820 -0.100 0.000 2.588 340 A HA 0.843 5.166 4.320 0.005 0.000 0.290 340 A C 0.672 177.995 177.584 -0.435 0.000 1.136 340 A CA -0.023 51.950 52.037 -0.106 0.000 0.681 340 A CB 0.252 19.242 19.000 -0.017 0.000 1.282 340 A HN 2.590 nan 8.150 nan 0.000 0.421 341 G N -1.125 107.567 108.800 -0.180 0.000 2.338 341 G HA2 -0.211 3.752 3.960 0.005 0.000 0.296 341 G HA3 -0.211 3.752 3.960 0.005 0.000 0.296 341 G C 0.170 174.926 174.900 -0.241 0.000 1.040 341 G CA 0.712 45.725 45.100 -0.144 0.000 1.004 341 G HN 1.004 nan 8.290 nan 0.000 0.509 342 F N 0.953 120.857 119.950 -0.076 0.000 2.722 342 F HA 0.139 4.669 4.527 0.005 0.000 0.298 342 F C 2.010 177.783 175.800 -0.044 0.000 1.175 342 F CA 0.908 58.737 58.000 -0.285 0.000 1.462 342 F CB 0.068 38.731 39.000 -0.561 0.000 1.111 342 F HN 0.351 nan 8.300 nan 0.000 0.592 343 S N 0.407 116.186 115.700 0.131 0.000 3.425 343 S HA -0.201 4.272 4.470 0.005 0.000 0.377 343 S C 1.580 176.159 174.600 -0.035 0.000 0.989 343 S CA 0.638 58.908 58.200 0.116 0.000 1.183 343 S CB -1.861 61.465 63.200 0.210 0.000 0.908 343 S HN 1.038 nan 8.310 nan 0.000 0.472 344 G N 0.615 109.236 108.800 -0.298 0.000 2.179 344 G HA2 -0.323 3.640 3.960 0.005 0.000 0.260 344 G HA3 -0.323 3.640 3.960 0.005 0.000 0.260 344 G C -0.103 174.670 174.900 -0.210 0.000 0.977 344 G CA 0.970 45.500 45.100 -0.951 0.000 0.641 344 G HN 1.619 nan 8.290 nan 0.000 0.533 345 H N -3.859 115.232 119.070 0.034 0.000 2.885 345 H HA 0.537 5.096 4.556 0.005 0.000 0.237 345 H C 1.447 177.064 175.328 0.482 0.000 1.229 345 H CA 0.429 56.603 56.048 0.210 0.000 0.947 345 H CB 0.196 30.113 29.762 0.259 0.000 2.223 345 H HN 0.335 nan 8.280 nan 0.000 0.628 346 G N -0.266 108.592 108.800 0.098 0.000 2.887 346 G HA2 -0.096 3.867 3.960 0.005 0.000 0.211 346 G HA3 -0.096 3.867 3.960 0.005 0.000 0.211 346 G C 0.922 175.777 174.900 -0.076 0.000 1.152 346 G CA -0.059 44.999 45.100 -0.071 0.000 0.769 346 G HN 0.372 nan 8.290 nan 0.000 0.541 347 F N 2.843 122.757 119.950 -0.061 0.000 2.126 347 F HA -0.119 4.410 4.527 0.005 0.000 0.299 347 F C 2.849 178.675 175.800 0.043 0.000 1.096 347 F CA 2.050 60.021 58.000 -0.049 0.000 1.255 347 F CB 0.118 39.079 39.000 -0.064 0.000 0.997 347 F HN 0.226 nan 8.300 nan 0.000 0.479 348 K N -0.857 119.565 120.400 0.036 0.000 2.218 348 K HA -0.225 4.098 4.320 0.005 0.000 0.205 348 K C 1.507 178.059 176.600 -0.080 0.000 1.046 348 K CA 2.046 58.307 56.287 -0.043 0.000 0.933 348 K CB -1.025 31.312 32.500 -0.271 0.000 0.728 348 K HN 0.317 nan 8.250 nan 0.000 0.454 349 F N 2.132 122.105 119.950 0.038 0.000 2.765 349 F HA 0.105 4.635 4.527 0.005 0.000 0.302 349 F C 2.309 177.963 175.800 -0.243 0.000 1.111 349 F CA 0.342 58.308 58.000 -0.056 0.000 1.359 349 F CB 0.182 39.193 39.000 0.020 0.000 1.097 349 F HN 0.125 nan 8.300 nan 0.000 0.577 350 S N -0.252 115.328 115.700 -0.200 0.000 2.400 350 S HA -0.246 4.227 4.470 0.005 0.000 0.232 350 S C 2.231 176.607 174.600 -0.374 0.000 1.025 350 S CA 1.446 59.423 58.200 -0.372 0.000 0.993 350 S CB -1.071 61.780 63.200 -0.581 0.000 0.808 350 S HN 0.440 nan 8.310 nan 0.000 0.478 351 S N 2.081 117.415 115.700 -0.611 0.000 2.368 351 S HA 0.071 4.544 4.470 0.005 0.000 0.224 351 S C 2.133 176.456 174.600 -0.461 0.000 1.029 351 S CA 0.882 58.616 58.200 -0.776 0.000 0.988 351 S CB -1.554 60.684 63.200 -1.604 0.000 0.838 351 S HN 0.654 nan 8.310 nan 0.000 0.462 352 G N 1.199 109.780 108.800 -0.365 0.000 2.408 352 G HA2 -0.058 3.905 3.960 0.005 0.000 0.217 352 G HA3 -0.058 3.905 3.960 0.005 0.000 0.217 352 G C 1.422 176.153 174.900 -0.282 0.000 1.150 352 G CA 0.848 45.797 45.100 -0.253 0.000 0.776 352 G HN 0.468 nan 8.290 nan 0.000 0.542 353 V N 1.533 121.305 119.914 -0.236 0.000 2.427 353 V HA -0.041 4.082 4.120 0.005 0.000 0.248 353 V C 3.111 179.074 176.094 -0.219 0.000 1.051 353 V CA 1.799 63.966 62.300 -0.221 0.000 1.048 353 V CB -0.869 30.818 31.823 -0.227 0.000 0.666 353 V HN 0.422 nan 8.190 nan 0.000 0.456 354 G N -0.406 108.242 108.800 -0.254 0.000 2.440 354 G HA2 -0.315 3.648 3.960 0.005 0.000 0.218 354 G HA3 -0.315 3.648 3.960 0.005 0.000 0.218 354 G C 1.517 176.310 174.900 -0.180 0.000 1.154 354 G CA 1.049 46.008 45.100 -0.235 0.000 0.767 354 G HN 0.594 nan 8.290 nan 0.000 0.552 355 E N -0.125 119.968 120.200 -0.179 0.000 2.047 355 E HA -0.094 4.259 4.350 0.005 0.000 0.191 355 E C 2.613 179.156 176.600 -0.095 0.000 0.987 355 E CA 1.082 57.415 56.400 -0.111 0.000 0.799 355 E CB -0.125 29.534 29.700 -0.068 0.000 0.752 355 E HN 0.219 nan 8.360 nan 0.000 0.449 356 V N 1.362 121.171 119.914 -0.175 0.000 2.295 356 V HA -0.273 3.850 4.120 0.005 0.000 0.246 356 V C 2.462 178.519 176.094 -0.061 0.000 1.049 356 V CA 1.622 63.849 62.300 -0.122 0.000 1.024 356 V CB -0.443 31.271 31.823 -0.182 0.000 0.648 356 V HN 0.362 nan 8.190 nan 0.000 0.447 357 L N 0.681 121.856 121.223 -0.080 0.000 2.083 357 L HA -0.158 4.186 4.340 0.005 0.000 0.209 357 L C 2.735 179.577 176.870 -0.046 0.000 1.083 357 L CA 1.813 56.621 54.840 -0.054 0.000 0.752 357 L CB -0.773 41.247 42.059 -0.066 0.000 0.899 357 L HN 0.571 nan 8.230 nan 0.000 0.433 358 S N -0.666 114.998 115.700 -0.060 0.000 2.368 358 S HA -0.231 4.242 4.470 0.005 0.000 0.224 358 S C 1.881 176.464 174.600 -0.029 0.000 1.029 358 S CA 0.897 59.066 58.200 -0.053 0.000 0.988 358 S CB -0.376 62.781 63.200 -0.072 0.000 0.838 358 S HN 0.467 nan 8.310 nan 0.000 0.462 359 Q N 0.918 120.708 119.800 -0.016 0.000 2.084 359 Q HA 0.065 4.408 4.340 0.005 0.000 0.202 359 Q C 2.361 178.365 176.000 0.007 0.000 0.978 359 Q CA 1.525 57.331 55.803 0.004 0.000 0.844 359 Q CB -0.479 28.278 28.738 0.032 0.000 0.898 359 Q HN 0.537 nan 8.270 nan 0.000 0.426 360 L N 0.085 121.312 121.223 0.006 0.000 2.046 360 L HA -0.193 4.150 4.340 0.005 0.000 0.208 360 L C 2.489 179.364 176.870 0.008 0.000 1.077 360 L CA 1.022 55.869 54.840 0.011 0.000 0.747 360 L CB -0.552 41.514 42.059 0.013 0.000 0.896 360 L HN 0.230 nan 8.230 nan 0.000 0.432 361 A N -0.138 122.682 122.820 -0.000 0.000 1.930 361 A HA -0.102 4.221 4.320 0.005 0.000 0.217 361 A C 2.184 179.769 177.584 0.003 0.000 1.175 361 A CA 1.264 53.301 52.037 -0.000 0.000 0.627 361 A CB -0.478 18.516 19.000 -0.011 0.000 0.815 361 A HN 0.377 nan 8.150 nan 0.000 0.443 362 L N -0.904 120.318 121.223 -0.002 0.000 2.209 362 L HA -0.015 4.328 4.340 0.005 0.000 0.207 362 L C 2.463 179.336 176.870 0.005 0.000 1.094 362 L CA 1.632 56.472 54.840 0.001 0.000 0.790 362 L CB -0.212 41.843 42.059 -0.007 0.000 0.932 362 L HN 0.619 nan 8.230 nan 0.000 0.447 363 T N -5.463 109.094 114.554 0.006 0.000 2.975 363 T HA 0.285 4.638 4.350 0.005 0.000 0.261 363 T C 1.392 176.099 174.700 0.012 0.000 0.984 363 T CA 0.512 62.617 62.100 0.008 0.000 0.911 363 T CB 1.041 69.913 68.868 0.006 0.000 1.127 363 T HN 0.330 nan 8.240 nan 0.000 0.514 364 G N 1.496 110.305 108.800 0.014 0.000 2.184 364 G HA2 -0.225 3.738 3.960 0.005 0.000 0.264 364 G HA3 -0.225 3.738 3.960 0.005 0.000 0.264 364 G C -0.094 174.816 174.900 0.017 0.000 0.975 364 G CA 0.572 45.682 45.100 0.018 0.000 0.642 364 G HN 0.783 nan 8.290 nan 0.000 0.536 365 K N -1.241 119.169 120.400 0.017 0.000 2.522 365 K HA 0.752 5.075 4.320 0.005 0.000 0.275 365 K C -0.938 175.679 176.600 0.029 0.000 1.006 365 K CA -0.322 55.977 56.287 0.020 0.000 0.890 365 K CB 2.137 34.645 32.500 0.013 0.000 1.475 365 K HN 0.198 nan 8.250 nan 0.000 0.441 366 T N -0.480 114.099 114.554 0.041 0.000 2.916 366 T HA 0.124 4.477 4.350 0.005 0.000 0.305 366 T C 0.158 174.898 174.700 0.065 0.000 1.119 366 T CA -0.612 61.532 62.100 0.073 0.000 1.008 366 T CB 1.416 70.349 68.868 0.108 0.000 1.129 366 T HN 0.746 nan 8.240 nan 0.000 0.480 367 E N 1.539 121.772 120.200 0.054 0.000 2.347 367 E HA -0.046 4.308 4.350 0.005 0.000 0.196 367 E C -0.156 176.397 176.600 -0.079 0.000 1.008 367 E CA 0.661 57.037 56.400 -0.039 0.000 0.852 367 E CB -0.246 29.388 29.700 -0.109 0.000 0.783 367 E HN 0.667 nan 8.360 nan 0.000 0.505 368 H N 0.819 119.886 119.070 -0.005 0.000 2.547 368 H HA 0.189 4.748 4.556 0.005 0.000 0.362 368 H C -0.631 174.692 175.328 -0.009 0.000 1.181 368 H CA -0.233 55.814 56.048 -0.001 0.000 1.376 368 H CB 0.799 30.570 29.762 0.016 0.000 1.488 368 H HN -0.011 nan 8.280 nan 0.000 0.583 369 D N 1.958 122.417 120.400 0.097 0.000 2.380 369 D HA 0.069 4.712 4.640 0.005 0.000 0.230 369 D C 0.295 176.582 176.300 -0.022 0.000 1.154 369 D CA -0.350 53.652 54.000 0.003 0.000 0.859 369 D CB 0.112 40.884 40.800 -0.047 0.000 1.045 369 D HN 0.609 nan 8.370 nan 0.000 0.495 370 I N 0.922 121.482 120.570 -0.017 0.000 3.856 370 I HA 0.158 4.331 4.170 0.005 0.000 0.330 370 I C 1.378 177.399 176.117 -0.159 0.000 1.546 370 I CA -0.457 60.843 61.300 0.001 0.000 1.132 370 I CB 0.233 38.352 38.000 0.198 0.000 1.157 370 I HN 0.151 nan 8.210 nan 0.000 0.440 371 S N 2.730 118.301 115.700 -0.214 0.000 2.400 371 S HA -0.217 4.256 4.470 0.005 0.000 0.232 371 S C 1.921 176.324 174.600 -0.329 0.000 1.025 371 S CA 1.505 59.578 58.200 -0.212 0.000 0.993 371 S CB -0.882 62.214 63.200 -0.174 0.000 0.808 371 S HN 0.785 nan 8.310 nan 0.000 0.478 372 I N -2.910 117.294 120.570 -0.610 0.000 3.176 372 I HA 0.178 4.351 4.170 0.005 0.000 0.275 372 I C 0.710 176.415 176.117 -0.687 0.000 1.298 372 I CA 0.758 61.614 61.300 -0.740 0.000 1.445 372 I CB -0.549 36.822 38.000 -1.050 0.000 1.075 372 I HN 0.080 nan 8.210 nan 0.000 0.482 373 F N 1.048 120.881 119.950 -0.195 0.000 2.639 373 F HA 0.340 4.870 4.527 0.005 0.000 0.302 373 F C 1.415 177.167 175.800 -0.082 0.000 1.097 373 F CA -1.033 56.891 58.000 -0.127 0.000 1.294 373 F CB -0.714 38.224 39.000 -0.103 0.000 1.027 373 F HN -0.057 nan 8.300 nan 0.000 0.550 374 S N 1.250 116.961 115.700 0.018 0.000 2.552 374 S HA 0.013 4.486 4.470 0.005 0.000 0.289 374 S C 1.444 176.050 174.600 0.009 0.000 1.304 374 S CA -0.300 57.902 58.200 0.004 0.000 1.063 374 S CB 0.330 63.508 63.200 -0.037 0.000 0.848 374 S HN 0.456 nan 8.310 nan 0.000 0.499 375 I N 4.039 124.607 120.570 -0.003 0.000 3.291 375 I HA 0.005 4.178 4.170 0.005 0.000 0.279 375 I C 0.908 177.006 176.117 -0.032 0.000 1.294 375 I CA 0.782 62.069 61.300 -0.022 0.000 1.428 375 I CB -0.140 37.830 38.000 -0.051 0.000 1.070 375 I HN 0.715 nan 8.210 nan 0.000 0.478 376 N N 0.688 119.372 118.700 -0.027 0.000 2.280 376 N HA 0.043 4.786 4.740 0.005 0.000 0.192 376 N C 0.041 175.536 175.510 -0.024 0.000 1.109 376 N CA -0.330 52.703 53.050 -0.029 0.000 0.855 376 N CB 0.177 38.647 38.487 -0.028 0.000 0.974 376 N HN 0.315 nan 8.380 nan 0.000 0.482 377 R N 0.897 121.385 120.500 -0.020 0.000 2.643 377 R HA 0.187 4.530 4.340 0.005 0.000 0.270 377 R C -1.984 174.311 176.300 -0.009 0.000 1.061 377 R CA -1.093 54.996 56.100 -0.019 0.000 1.107 377 R CB 0.102 30.389 30.300 -0.021 0.000 0.999 377 R HN -0.118 nan 8.270 nan 0.000 0.460 378 P HA -0.174 nan 4.420 nan 0.000 0.215 378 P C 1.036 178.339 177.300 0.005 0.000 1.153 378 P CA 1.949 65.047 63.100 -0.004 0.000 0.853 378 P CB -0.032 31.665 31.700 -0.005 0.000 0.788 379 A N -1.392 121.436 122.820 0.013 0.000 2.178 379 A HA -0.127 4.196 4.320 0.005 0.000 0.218 379 A C 2.025 179.625 177.584 0.027 0.000 1.157 379 A CA 0.981 53.033 52.037 0.025 0.000 0.689 379 A CB -1.352 17.675 19.000 0.045 0.000 0.787 379 A HN 0.110 nan 8.150 nan 0.000 0.465 380 L N -1.511 119.726 121.223 0.023 0.000 2.068 380 L HA 0.116 4.459 4.340 0.005 0.000 0.204 380 L C 0.900 177.777 176.870 0.011 0.000 1.076 380 L CA 1.711 56.563 54.840 0.021 0.000 0.753 380 L CB -0.294 41.775 42.059 0.015 0.000 0.910 380 L HN 0.477 nan 8.230 nan 0.000 0.439 381 K N 0.441 120.844 120.400 0.005 0.000 3.261 381 K HA -0.142 4.182 4.320 0.005 0.000 0.272 381 K C -0.105 176.493 176.600 -0.004 0.000 1.212 381 K CA 0.324 56.612 56.287 0.002 0.000 0.808 381 K CB -1.178 31.325 32.500 0.005 0.000 1.344 381 K HN 0.360 nan 8.250 nan 0.000 0.517 382 E N 1.710 121.904 120.200 -0.010 0.000 2.313 382 E HA 0.460 4.813 4.350 0.005 0.000 0.272 382 E C -0.232 176.355 176.600 -0.023 0.000 1.038 382 E CA 0.446 56.834 56.400 -0.021 0.000 0.863 382 E CB 1.412 31.092 29.700 -0.034 0.000 1.060 382 E HN 0.368 nan 8.360 nan 0.000 0.402 383 S N 2.692 118.376 115.700 -0.026 0.000 2.683 383 S HA 0.521 4.994 4.470 0.005 0.000 0.269 383 S C -0.577 174.011 174.600 -0.020 0.000 1.165 383 S CA -0.925 57.262 58.200 -0.021 0.000 0.840 383 S CB 0.468 63.663 63.200 -0.009 0.000 1.169 383 S HN 0.384 nan 8.310 nan 0.000 0.490 384 L N 0.342 121.562 121.223 -0.006 0.000 2.335 384 L HA 0.664 5.007 4.340 0.005 0.000 0.268 384 L C 0.227 177.110 176.870 0.022 0.000 1.016 384 L CA -1.149 53.698 54.840 0.012 0.000 0.805 384 L CB 0.815 42.888 42.059 0.024 0.000 1.311 384 L HN 0.606 nan 8.230 nan 0.000 0.456 385 Q N 0.000 119.822 119.800 0.037 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 385 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481