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 3h06_1_N DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.689 174.700 -0.019 0.000 1.109 5 T CA 0.000 62.110 62.100 0.016 0.000 1.349 5 T CB 0.000 68.879 68.868 0.019 0.000 0.612 6 V N 3.221 123.094 119.914 -0.068 0.000 2.644 6 V HA 0.067 4.187 4.120 0.000 0.000 0.305 6 V C 0.776 176.831 176.094 -0.065 0.000 1.053 6 V CA 0.023 62.206 62.300 -0.194 0.000 1.186 6 V CB 0.627 32.070 31.823 -0.633 0.000 0.895 6 V HN 0.627 nan 8.190 nan 0.000 0.490 7 V N 6.260 126.121 119.914 -0.088 0.000 2.350 7 V HA 0.302 4.422 4.120 0.000 0.000 0.276 7 V C -0.017 176.048 176.094 -0.048 0.000 1.028 7 V CA -0.309 61.968 62.300 -0.037 0.000 0.860 7 V CB 1.730 33.527 31.823 -0.044 0.000 0.990 7 V HN 0.645 nan 8.190 nan 0.000 0.453 8 V N 4.413 124.330 119.914 0.005 0.000 2.357 8 V HA 0.348 4.468 4.120 0.000 0.000 0.284 8 V C 0.400 176.465 176.094 -0.047 0.000 1.018 8 V CA -0.362 61.928 62.300 -0.016 0.000 0.841 8 V CB 1.675 33.527 31.823 0.047 0.000 0.991 8 V HN 0.869 nan 8.190 nan 0.000 0.437 9 T N 3.838 118.345 114.554 -0.079 0.000 2.856 9 T HA 0.573 4.923 4.350 0.000 0.000 0.292 9 T C -0.152 174.472 174.700 -0.127 0.000 0.980 9 T CA 0.166 62.206 62.100 -0.100 0.000 1.091 9 T CB 1.059 69.869 68.868 -0.097 0.000 0.936 9 T HN 0.967 nan 8.240 nan 0.000 0.503 10 T N 3.781 118.236 114.554 -0.165 0.000 2.792 10 T HA 0.651 5.001 4.350 0.000 0.000 0.303 10 T C -1.660 172.894 174.700 -0.244 0.000 1.310 10 T CA -0.752 61.230 62.100 -0.198 0.000 1.007 10 T CB 1.233 69.976 68.868 -0.208 0.000 1.335 10 T HN 0.675 nan 8.240 nan 0.000 0.504 11 I N 1.918 122.326 120.570 -0.270 0.000 2.828 11 I HA 0.574 4.744 4.170 0.000 0.000 0.302 11 I C -1.128 174.858 176.117 -0.218 0.000 1.101 11 I CA -1.488 59.634 61.300 -0.296 0.000 1.031 11 I CB 1.791 39.488 38.000 -0.506 0.000 1.231 11 I HN 0.647 nan 8.210 nan 0.000 0.427 12 L N 5.372 126.498 121.223 -0.163 0.000 2.361 12 L HA 0.343 4.683 4.340 0.000 0.000 0.278 12 L C -0.654 176.196 176.870 -0.034 0.000 1.113 12 L CA 0.442 55.231 54.840 -0.085 0.000 0.849 12 L CB 0.529 42.558 42.059 -0.050 0.000 1.155 12 L HN 0.535 nan 8.230 nan 0.000 0.452 13 E N 1.988 122.195 120.200 0.012 0.000 2.400 13 E HA 0.332 4.682 4.350 0.000 0.000 0.285 13 E C -1.626 175.040 176.600 0.110 0.000 1.005 13 E CA -0.424 56.031 56.400 0.092 0.000 0.816 13 E CB 1.731 31.499 29.700 0.112 0.000 1.220 13 E HN 0.365 nan 8.360 nan 0.000 0.426 14 S N 4.376 120.072 115.700 -0.006 0.000 2.525 14 S HA 0.568 5.038 4.470 0.000 0.000 0.290 14 S C -2.278 171.776 174.600 -0.911 0.000 1.152 14 S CA -1.157 56.830 58.200 -0.355 0.000 1.072 14 S CB 1.594 64.632 63.200 -0.270 0.000 1.027 14 S HN 0.444 nan 8.310 nan 0.000 0.500 15 P HA 0.303 nan 4.420 nan 0.000 0.223 15 P C -0.604 176.176 177.300 -0.867 0.000 1.878 15 P CA -0.306 62.199 63.100 -0.992 0.000 1.038 15 P CB -0.209 30.916 31.700 -0.958 0.000 1.774 16 Y N -0.178 119.896 120.300 -0.378 0.000 2.301 16 Y HA 0.187 4.737 4.550 0.000 0.000 0.295 16 Y C 1.422 177.145 175.900 -0.296 0.000 1.119 16 Y CA 0.381 58.354 58.100 -0.212 0.000 1.162 16 Y CB 0.421 38.849 38.460 -0.053 0.000 1.046 16 Y HN -0.051 nan 8.280 nan 0.000 0.538 17 V N 1.282 121.145 119.914 -0.085 0.000 2.671 17 V HA 0.449 4.569 4.120 0.000 0.000 0.292 17 V C -1.409 174.641 176.094 -0.073 0.000 1.115 17 V CA -0.751 61.474 62.300 -0.125 0.000 0.918 17 V CB 0.814 32.559 31.823 -0.131 0.000 1.036 17 V HN 0.201 nan 8.190 nan 0.000 0.445 18 M N 6.052 125.623 119.600 -0.048 0.000 2.775 18 M HA 0.732 5.212 4.480 0.000 0.000 0.296 18 M C -0.571 175.783 176.300 0.090 0.000 1.248 18 M CA -0.958 54.350 55.300 0.014 0.000 0.800 18 M CB 2.074 34.675 32.600 0.001 0.000 1.765 18 M HN 0.375 nan 8.290 nan 0.000 0.472 19 M N 1.404 121.044 119.600 0.068 0.000 2.314 19 M HA 0.384 4.864 4.480 0.000 0.000 0.342 19 M C -0.355 175.997 176.300 0.087 0.000 1.171 19 M CA -0.505 54.820 55.300 0.042 0.000 1.098 19 M CB 0.880 33.431 32.600 -0.083 0.000 1.559 19 M HN 0.424 nan 8.290 nan 0.000 0.459 20 K N 1.488 121.940 120.400 0.086 0.000 2.355 20 K HA 0.025 4.345 4.320 0.000 0.000 0.270 20 K C 0.832 177.505 176.600 0.121 0.000 1.003 20 K CA -0.174 56.171 56.287 0.097 0.000 0.957 20 K CB 0.674 33.211 32.500 0.061 0.000 0.939 20 K HN 0.430 nan 8.250 nan 0.000 0.482 21 K N 2.395 122.848 120.400 0.088 0.000 2.074 21 K HA -0.198 4.122 4.320 0.000 0.000 0.209 21 K C 0.906 177.526 176.600 0.034 0.000 1.048 21 K CA 1.913 58.241 56.287 0.068 0.000 0.926 21 K CB -0.118 32.410 32.500 0.048 0.000 0.713 21 K HN 0.667 nan 8.250 nan 0.000 0.444 22 N N 0.234 118.943 118.700 0.014 0.000 2.320 22 N HA -0.034 4.706 4.740 0.000 0.000 0.237 22 N C 0.895 176.366 175.510 -0.065 0.000 1.129 22 N CA 0.357 53.381 53.050 -0.044 0.000 0.854 22 N CB -0.613 37.857 38.487 -0.028 0.000 1.083 22 N HN 0.487 nan 8.380 nan 0.000 0.504 23 H N 1.962 121.006 119.070 -0.042 0.000 2.362 23 H HA -0.224 4.332 4.556 0.000 0.000 0.294 23 H C 1.504 176.781 175.328 -0.085 0.000 1.113 23 H CA 2.345 58.343 56.048 -0.083 0.000 1.253 23 H CB -0.171 29.540 29.762 -0.084 0.000 1.363 23 H HN 0.345 nan 8.280 nan 0.000 0.494 24 E N 0.665 120.516 120.200 -0.582 0.000 2.204 24 E HA -0.140 4.210 4.350 0.000 0.000 0.194 24 E C 1.994 178.520 176.600 -0.123 0.000 0.989 24 E CA 1.072 57.300 56.400 -0.286 0.000 0.824 24 E CB -0.397 29.085 29.700 -0.363 0.000 0.756 24 E HN 0.546 nan 8.360 nan 0.000 0.477 25 M N 0.802 120.329 119.600 -0.121 0.000 2.175 25 M HA 0.073 4.553 4.480 0.000 0.000 0.264 25 M C 1.571 177.842 176.300 -0.047 0.000 1.063 25 M CA 0.759 56.017 55.300 -0.070 0.000 1.119 25 M CB -0.632 31.931 32.600 -0.061 0.000 1.377 25 M HN 0.036 nan 8.290 nan 0.000 0.415 26 L N -0.036 121.160 121.223 -0.045 0.000 2.490 26 L HA 0.181 4.521 4.340 0.000 0.000 0.245 26 L C 0.550 177.392 176.870 -0.046 0.000 1.185 26 L CA -0.399 54.416 54.840 -0.042 0.000 0.813 26 L CB 0.241 42.272 42.059 -0.046 0.000 1.233 26 L HN 0.035 nan 8.230 nan 0.000 0.489 27 E N -0.347 119.823 120.200 -0.050 0.000 2.288 27 E HA 0.417 4.767 4.350 0.000 0.000 0.268 27 E C 0.132 176.699 176.600 -0.056 0.000 0.885 27 E CA 0.249 56.621 56.400 -0.046 0.000 0.767 27 E CB 1.958 31.640 29.700 -0.029 0.000 1.220 27 E HN 0.711 nan 8.360 nan 0.000 0.427 28 G N 3.438 112.213 108.800 -0.042 0.000 2.627 28 G HA2 -0.421 3.539 3.960 0.000 0.000 0.312 28 G HA3 -0.421 3.539 3.960 0.000 0.000 0.312 28 G C 0.910 175.807 174.900 -0.006 0.000 1.299 28 G CA 0.666 45.762 45.100 -0.007 0.000 0.989 28 G HN 0.602 nan 8.290 nan 0.000 0.547 29 N N 1.258 119.985 118.700 0.045 0.000 2.247 29 N HA -0.088 4.652 4.740 0.000 0.000 0.189 29 N C 1.944 177.491 175.510 0.062 0.000 1.009 29 N CA 1.620 54.738 53.050 0.115 0.000 0.872 29 N CB -0.241 38.254 38.487 0.014 0.000 0.980 29 N HN 0.611 nan 8.380 nan 0.000 0.436 30 E N 0.611 120.798 120.200 -0.021 0.000 2.268 30 E HA -0.074 4.276 4.350 0.000 0.000 0.195 30 E C 1.757 178.300 176.600 -0.095 0.000 0.995 30 E CA 0.329 56.711 56.400 -0.029 0.000 0.836 30 E CB -0.068 29.614 29.700 -0.030 0.000 0.763 30 E HN 0.482 nan 8.360 nan 0.000 0.491 31 R N -0.251 120.090 120.500 -0.266 0.000 2.120 31 R HA -0.091 4.249 4.340 0.000 0.000 0.234 31 R C 0.449 176.434 176.300 -0.525 0.000 1.123 31 R CA 0.932 56.740 56.100 -0.487 0.000 0.975 31 R CB -0.092 29.679 30.300 -0.881 0.000 0.866 31 R HN 0.144 nan 8.270 nan 0.000 0.446 32 Y N 0.140 120.450 120.300 0.016 0.000 2.602 32 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 32 Y C 0.181 176.085 175.900 0.007 0.000 1.114 32 Y CA -1.406 56.691 58.100 -0.005 0.000 1.182 32 Y CB 1.123 39.567 38.460 -0.027 0.000 1.305 32 Y HN -0.006 nan 8.280 nan 0.000 0.502 33 E N -0.453 119.830 120.200 0.137 0.000 2.401 33 E HA 0.675 5.025 4.350 0.000 0.000 0.280 33 E C -0.851 175.590 176.600 -0.265 0.000 1.039 33 E CA -0.947 55.482 56.400 0.049 0.000 0.814 33 E CB 2.049 31.858 29.700 0.182 0.000 1.275 33 E HN 1.039 nan 8.360 nan 0.000 0.448 34 G N 0.150 108.463 108.800 -0.813 0.000 2.353 34 G HA2 -0.132 3.828 3.960 0.000 0.000 0.424 34 G HA3 -0.132 3.828 3.960 0.000 0.000 0.424 34 G C -0.436 173.430 174.900 -1.724 0.000 1.320 34 G CA -0.290 43.669 45.100 -1.901 0.000 0.995 34 G HN 0.661 nan 8.290 nan 0.000 0.580 35 Y N 0.037 119.208 120.300 -1.882 0.000 2.014 35 Y HA -0.249 4.301 4.550 -0.000 0.000 0.272 35 Y C 3.137 178.871 175.900 -0.276 0.000 1.164 35 Y CA 3.365 60.971 58.100 -0.824 0.000 1.114 35 Y CB -0.576 37.713 38.460 -0.284 0.000 0.961 35 Y HN 0.604 nan 8.280 nan 0.000 0.489 36 C N -0.728 118.572 119.300 -0.000 0.000 2.437 36 C HA -0.083 4.377 4.460 0.000 0.000 0.283 36 C C 2.735 177.618 174.990 -0.179 0.000 1.424 36 C CA 0.774 59.752 59.018 -0.066 0.000 1.782 36 C CB -1.341 26.450 27.740 0.085 0.000 1.833 36 C HN 0.533 nan 8.230 nan 0.000 0.532 37 V N 0.732 120.529 119.914 -0.194 0.000 2.488 37 V HA -0.130 3.990 4.120 0.000 0.000 0.246 37 V C 2.055 178.107 176.094 -0.071 0.000 1.046 37 V CA 1.980 64.220 62.300 -0.101 0.000 1.053 37 V CB -0.494 31.289 31.823 -0.065 0.000 0.679 37 V HN 0.437 nan 8.190 nan 0.000 0.458 38 D N -0.128 120.207 120.400 -0.107 0.000 2.149 38 D HA -0.090 4.550 4.640 0.000 0.000 0.201 38 D C 1.903 178.119 176.300 -0.141 0.000 0.972 38 D CA 0.786 54.766 54.000 -0.032 0.000 0.835 38 D CB -0.132 40.728 40.800 0.101 0.000 0.966 38 D HN 0.308 nan 8.370 nan 0.000 0.476 39 L N 0.992 122.043 121.223 -0.287 0.000 2.083 39 L HA -0.026 4.314 4.340 0.000 0.000 0.209 39 L C 2.057 178.755 176.870 -0.287 0.000 1.083 39 L CA 1.486 56.125 54.840 -0.335 0.000 0.752 39 L CB -0.802 40.961 42.059 -0.493 0.000 0.899 39 L HN -0.045 nan 8.230 nan 0.000 0.433 40 A N -0.434 122.222 122.820 -0.274 0.000 1.908 40 A HA -0.132 4.188 4.320 0.000 0.000 0.218 40 A C 2.473 179.770 177.584 -0.479 0.000 1.181 40 A CA 1.884 53.696 52.037 -0.375 0.000 0.627 40 A CB -1.143 17.671 19.000 -0.310 0.000 0.818 40 A HN 0.575 nan 8.150 nan 0.000 0.445 41 A N -0.174 122.517 122.820 -0.215 0.000 1.865 41 A HA -0.183 4.137 4.320 0.000 0.000 0.217 41 A C 1.952 179.461 177.584 -0.125 0.000 1.191 41 A CA 1.798 53.792 52.037 -0.071 0.000 0.623 41 A CB -0.522 18.511 19.000 0.054 0.000 0.826 41 A HN 0.475 nan 8.150 nan 0.000 0.444 42 E N 0.082 120.222 120.200 -0.099 0.000 2.058 42 E HA -0.175 4.175 4.350 0.000 0.000 0.194 42 E C 2.109 178.685 176.600 -0.041 0.000 0.997 42 E CA 1.108 57.499 56.400 -0.014 0.000 0.801 42 E CB -0.553 29.129 29.700 -0.030 0.000 0.746 42 E HN 0.574 nan 8.360 nan 0.000 0.450 43 I N 1.384 121.828 120.570 -0.210 0.000 2.091 43 I HA -0.271 3.899 4.170 0.000 0.000 0.239 43 I C 2.507 178.349 176.117 -0.458 0.000 1.061 43 I CA 1.387 62.535 61.300 -0.253 0.000 1.317 43 I CB -1.594 36.269 38.000 -0.228 0.000 1.031 43 I HN -0.015 nan 8.210 nan 0.000 0.401 44 A N 0.877 123.211 122.820 -0.811 0.000 1.892 44 A HA -0.301 4.019 4.320 0.000 0.000 0.218 44 A C 2.463 179.665 177.584 -0.637 0.000 1.188 44 A CA 2.422 53.623 52.037 -1.393 0.000 0.631 44 A CB -0.762 17.650 19.000 -0.981 0.000 0.822 44 A HN 0.449 nan 8.150 nan 0.000 0.447 45 K N -1.371 118.853 120.400 -0.293 0.000 2.074 45 K HA -0.266 4.054 4.320 0.000 0.000 0.209 45 K C 1.902 178.402 176.600 -0.166 0.000 1.048 45 K CA 2.091 58.279 56.287 -0.164 0.000 0.926 45 K CB -0.319 32.121 32.500 -0.100 0.000 0.713 45 K HN 0.648 nan 8.250 nan 0.000 0.444 46 H N -0.851 118.109 119.070 -0.183 0.000 2.326 46 H HA -0.030 4.526 4.556 0.000 0.000 0.301 46 H C 1.816 177.086 175.328 -0.096 0.000 1.081 46 H CA 1.853 57.832 56.048 -0.115 0.000 1.334 46 H CB -0.083 29.623 29.762 -0.093 0.000 1.385 46 H HN 0.279 nan 8.280 nan 0.000 0.504 47 C N 0.450 119.743 119.300 -0.012 0.000 2.626 47 C HA 0.366 4.826 4.460 0.000 0.000 0.266 47 C C 1.218 176.235 174.990 0.045 0.000 1.317 47 C CA 0.206 59.254 59.018 0.049 0.000 1.716 47 C CB -1.230 26.612 27.740 0.170 0.000 1.819 47 C HN 0.800 nan 8.230 nan 0.000 0.578 48 G N 2.317 111.073 108.800 -0.074 0.000 2.296 48 G HA2 -0.160 3.800 3.960 0.000 0.000 0.263 48 G HA3 -0.160 3.800 3.960 0.000 0.000 0.263 48 G C -0.570 174.399 174.900 0.115 0.000 0.887 48 G CA 0.649 45.736 45.100 -0.022 0.000 1.318 48 G HN 0.976 nan 8.290 nan 0.000 0.403 49 F N -1.571 118.417 119.950 0.062 0.000 2.654 49 F HA 0.781 5.308 4.527 0.000 0.000 0.308 49 F C -0.640 175.252 175.800 0.152 0.000 1.108 49 F CA -2.622 55.425 58.000 0.078 0.000 0.957 49 F CB 1.163 40.197 39.000 0.056 0.000 1.309 49 F HN 0.098 nan 8.300 nan 0.000 0.446 50 K N 2.990 123.694 120.400 0.506 0.000 2.253 50 K HA 0.371 4.691 4.320 0.000 0.000 0.277 50 K C -1.266 175.592 176.600 0.429 0.000 1.053 50 K CA -0.592 55.913 56.287 0.364 0.000 0.892 50 K CB 1.331 33.916 32.500 0.142 0.000 1.102 50 K HN 0.832 nan 8.250 nan 0.000 0.469 51 Y N -0.091 120.371 120.300 0.270 0.000 2.596 51 Y HA 0.596 5.146 4.550 0.000 0.000 0.326 51 Y C -0.363 175.595 175.900 0.096 0.000 1.167 51 Y CA -1.343 56.870 58.100 0.189 0.000 1.246 51 Y CB 1.217 39.852 38.460 0.291 0.000 1.347 51 Y HN 0.274 nan 8.280 nan 0.000 0.515 52 K N 2.001 122.500 120.400 0.165 0.000 2.637 52 K HA 0.396 4.716 4.320 0.000 0.000 0.248 52 K C -1.931 174.741 176.600 0.121 0.000 0.971 52 K CA -0.456 55.868 56.287 0.061 0.000 0.858 52 K CB 1.168 33.688 32.500 0.033 0.000 1.170 52 K HN 0.836 nan 8.250 nan 0.000 0.443 53 L N 3.429 124.734 121.223 0.136 0.000 2.380 53 L HA 0.338 4.678 4.340 0.000 0.000 0.273 53 L C 0.232 177.105 176.870 0.004 0.000 1.138 53 L CA -0.055 54.827 54.840 0.071 0.000 0.832 53 L CB 1.106 43.197 42.059 0.055 0.000 1.124 53 L HN 0.756 nan 8.230 nan 0.000 0.454 54 T N 0.476 114.979 114.554 -0.086 0.000 2.971 54 T HA 0.497 4.847 4.350 0.000 0.000 0.304 54 T C -0.519 174.088 174.700 -0.154 0.000 1.038 54 T CA -0.842 61.211 62.100 -0.078 0.000 1.007 54 T CB 1.409 70.257 68.868 -0.032 0.000 1.055 54 T HN 0.160 nan 8.240 nan 0.000 0.451 55 I N 3.626 124.104 120.570 -0.154 0.000 2.396 55 I HA 0.165 4.335 4.170 0.000 0.000 0.289 55 I C 1.348 177.396 176.117 -0.114 0.000 1.056 55 I CA -0.903 60.295 61.300 -0.170 0.000 1.365 55 I CB 0.846 38.764 38.000 -0.136 0.000 1.407 55 I HN 0.764 nan 8.210 nan 0.000 0.509 56 V N 8.224 128.056 119.914 -0.137 0.000 2.800 56 V HA -0.104 4.016 4.120 0.000 0.000 0.299 56 V C 1.682 177.734 176.094 -0.070 0.000 1.151 56 V CA 1.144 63.379 62.300 -0.108 0.000 1.297 56 V CB 0.456 32.188 31.823 -0.152 0.000 0.835 56 V HN 1.054 nan 8.190 nan 0.000 0.484 57 G N 5.475 114.251 108.800 -0.040 0.000 2.586 57 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 57 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 57 G C 0.820 175.709 174.900 -0.018 0.000 1.216 57 G CA 1.060 46.148 45.100 -0.020 0.000 0.786 57 G HN 1.098 nan 8.290 nan 0.000 0.583 58 D N -0.239 120.154 120.400 -0.011 0.000 2.349 58 D HA 0.255 4.895 4.640 0.000 0.000 0.224 58 D C 1.696 177.984 176.300 -0.020 0.000 1.029 58 D CA 0.632 54.629 54.000 -0.005 0.000 0.879 58 D CB -0.772 40.037 40.800 0.015 0.000 0.906 58 D HN 0.645 nan 8.370 nan 0.000 0.528 59 G N 0.185 108.953 108.800 -0.053 0.000 2.258 59 G HA2 -0.299 3.661 3.960 0.000 0.000 0.274 59 G HA3 -0.299 3.661 3.960 0.000 0.000 0.274 59 G C 0.061 174.907 174.900 -0.091 0.000 1.021 59 G CA 0.318 45.367 45.100 -0.085 0.000 0.798 59 G HN 0.334 nan 8.290 nan 0.000 0.507 60 K N -1.623 118.732 120.400 -0.075 0.000 2.238 60 K HA 0.571 4.891 4.320 0.000 0.000 0.239 60 K C 0.630 177.183 176.600 -0.077 0.000 0.987 60 K CA -0.999 55.281 56.287 -0.012 0.000 0.857 60 K CB 1.007 33.541 32.500 0.057 0.000 1.154 60 K HN 0.056 nan 8.250 nan 0.000 0.439 61 Y N -0.069 120.249 120.300 0.031 0.000 2.301 61 Y HA 0.118 4.668 4.550 0.000 0.000 0.295 61 Y C 1.083 177.030 175.900 0.078 0.000 1.119 61 Y CA 1.128 59.246 58.100 0.030 0.000 1.162 61 Y CB 0.678 39.150 38.460 0.020 0.000 1.046 61 Y HN 0.829 nan 8.280 nan 0.000 0.538 62 G N -0.213 108.759 108.800 0.286 0.000 2.246 62 G HA2 0.408 4.368 3.960 0.000 0.000 0.196 62 G HA3 0.408 4.368 3.960 0.000 0.000 0.196 62 G C -1.346 173.817 174.900 0.439 0.000 2.264 62 G CA -0.463 44.840 45.100 0.337 0.000 1.089 62 G HN 0.389 nan 8.290 nan 0.000 0.599 63 A N 2.050 125.056 122.820 0.309 0.000 2.384 63 A HA 0.969 5.289 4.320 0.000 0.000 0.312 63 A C 0.052 177.479 177.584 -0.262 0.000 1.113 63 A CA -0.903 51.188 52.037 0.090 0.000 0.779 63 A CB 1.664 20.682 19.000 0.030 0.000 1.307 63 A HN 0.754 nan 8.150 nan 0.000 0.436 64 R N 1.247 121.313 120.500 -0.724 0.000 2.343 64 R HA 0.198 4.538 4.340 0.000 0.000 0.320 64 R C -1.140 174.866 176.300 -0.491 0.000 0.956 64 R CA -0.510 54.946 56.100 -1.073 0.000 0.836 64 R CB 0.855 30.128 30.300 -1.712 0.000 1.151 64 R HN 0.895 nan 8.270 nan 0.000 0.450 65 D N 3.418 123.617 120.400 -0.335 0.000 2.382 65 D HA -0.012 4.628 4.640 0.000 0.000 0.259 65 D C 0.810 177.004 176.300 -0.176 0.000 1.224 65 D CA 0.211 54.098 54.000 -0.187 0.000 0.894 65 D CB 1.380 42.108 40.800 -0.120 0.000 1.127 65 D HN 0.705 nan 8.370 nan 0.000 0.487 66 A N 4.296 127.035 122.820 -0.135 0.000 2.024 66 A HA -0.214 4.106 4.320 0.000 0.000 0.220 66 A C 1.716 179.254 177.584 -0.077 0.000 1.164 66 A CA 1.519 53.494 52.037 -0.104 0.000 0.643 66 A CB -0.045 18.910 19.000 -0.075 0.000 0.806 66 A HN 0.645 nan 8.150 nan 0.000 0.451 67 D N -1.038 119.321 120.400 -0.068 0.000 2.178 67 D HA -0.073 4.567 4.640 0.000 0.000 0.217 67 D C 2.465 178.736 176.300 -0.049 0.000 0.992 67 D CA 2.408 56.379 54.000 -0.049 0.000 0.895 67 D CB -0.168 40.608 40.800 -0.040 0.000 1.031 67 D HN 0.444 nan 8.370 nan 0.000 0.453 68 T N -1.572 112.950 114.554 -0.054 0.000 2.833 68 T HA -0.136 4.214 4.350 0.000 0.000 0.269 68 T C 0.852 175.521 174.700 -0.051 0.000 1.054 68 T CA 1.192 63.263 62.100 -0.047 0.000 1.135 68 T CB -0.266 68.573 68.868 -0.049 0.000 0.869 68 T HN 0.251 nan 8.240 nan 0.000 0.466 69 K N 0.465 120.811 120.400 -0.090 0.000 3.192 69 K HA -0.107 4.213 4.320 0.000 0.000 0.278 69 K C -0.530 176.011 176.600 -0.098 0.000 1.164 69 K CA 0.401 56.616 56.287 -0.119 0.000 0.816 69 K CB -2.116 30.355 32.500 -0.047 0.000 1.256 69 K HN 0.570 nan 8.250 nan 0.000 0.497 70 I N 0.120 120.631 120.570 -0.098 0.000 2.498 70 I HA 0.311 4.481 4.170 0.000 0.000 0.301 70 I C 0.319 176.430 176.117 -0.010 0.000 0.984 70 I CA -0.785 60.544 61.300 0.048 0.000 1.204 70 I CB 0.810 38.818 38.000 0.012 0.000 1.362 70 I HN -0.015 nan 8.210 nan 0.000 0.471 71 W N 5.029 126.501 121.300 0.288 0.000 2.417 71 W HA 0.278 4.938 4.660 -0.000 0.000 0.317 71 W C 0.419 177.060 176.519 0.204 0.000 1.121 71 W CA -0.229 57.230 57.345 0.190 0.000 1.208 71 W CB 0.637 30.149 29.460 0.087 0.000 1.253 71 W HN 0.501 nan 8.180 nan 0.000 0.533 72 N N 1.327 120.214 118.700 0.311 0.000 2.786 72 N HA 0.720 5.460 4.740 0.000 0.000 0.315 72 N C 0.965 176.597 175.510 0.203 0.000 1.359 72 N CA 0.168 53.342 53.050 0.207 0.000 0.846 72 N CB -0.870 37.686 38.487 0.115 0.000 1.117 72 N HN 0.626 nan 8.380 nan 0.000 0.541 73 G N -0.294 108.578 108.800 0.120 0.000 2.574 73 G HA2 -0.336 3.624 3.960 0.000 0.000 0.295 73 G HA3 -0.336 3.624 3.960 0.000 0.000 0.295 73 G C 0.633 175.554 174.900 0.035 0.000 1.300 73 G CA 1.020 46.160 45.100 0.068 0.000 0.944 73 G HN 0.637 nan 8.290 nan 0.000 0.551 74 M N -0.738 118.854 119.600 -0.013 0.000 2.334 74 M HA 0.031 4.511 4.480 0.000 0.000 0.266 74 M C 2.767 179.029 176.300 -0.064 0.000 1.082 74 M CA 1.190 56.456 55.300 -0.055 0.000 1.141 74 M CB -0.211 32.330 32.600 -0.097 0.000 1.380 74 M HN 0.330 nan 8.290 nan 0.000 0.440 75 V N 0.508 120.404 119.914 -0.029 0.000 2.287 75 V HA -0.228 3.892 4.120 0.000 0.000 0.248 75 V C 2.557 178.539 176.094 -0.187 0.000 1.053 75 V CA 2.319 64.531 62.300 -0.146 0.000 1.027 75 V CB -1.642 30.117 31.823 -0.106 0.000 0.646 75 V HN 0.626 nan 8.190 nan 0.000 0.447 76 G N -0.915 107.901 108.800 0.026 0.000 2.418 76 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 76 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 76 G C 1.472 176.353 174.900 -0.032 0.000 1.158 76 G CA 0.857 45.996 45.100 0.065 0.000 0.771 76 G HN 0.563 nan 8.290 nan 0.000 0.545 77 E N -0.598 119.609 120.200 0.011 0.000 2.204 77 E HA -0.079 4.271 4.350 0.000 0.000 0.195 77 E C 2.373 178.919 176.600 -0.090 0.000 0.990 77 E CA 0.349 56.749 56.400 -0.001 0.000 0.821 77 E CB -0.068 29.622 29.700 -0.016 0.000 0.750 77 E HN 0.278 nan 8.360 nan 0.000 0.477 78 L N -0.246 120.873 121.223 -0.174 0.000 2.131 78 L HA -0.098 4.242 4.340 0.000 0.000 0.206 78 L C 2.104 178.800 176.870 -0.290 0.000 1.087 78 L CA 1.068 55.776 54.840 -0.219 0.000 0.767 78 L CB -0.173 41.729 42.059 -0.261 0.000 0.917 78 L HN -0.012 nan 8.230 nan 0.000 0.441 79 V N -1.644 117.997 119.914 -0.456 0.000 2.809 79 V HA -0.192 3.928 4.120 0.000 0.000 0.256 79 V C 0.559 176.233 176.094 -0.701 0.000 1.080 79 V CA 0.939 62.837 62.300 -0.670 0.000 1.102 79 V CB -0.617 30.613 31.823 -0.988 0.000 0.705 79 V HN 0.369 nan 8.190 nan 0.000 0.475 80 Y N 0.064 120.343 120.300 -0.036 0.000 2.722 80 Y HA 0.557 5.107 4.550 0.000 0.000 0.314 80 Y C 1.627 177.510 175.900 -0.027 0.000 1.008 80 Y CA -0.722 57.368 58.100 -0.016 0.000 1.294 80 Y CB 0.092 38.558 38.460 0.009 0.000 1.231 80 Y HN 0.185 nan 8.280 nan 0.000 0.558 81 G N 0.453 109.257 108.800 0.008 0.000 2.225 81 G HA2 -0.432 3.528 3.960 0.000 0.000 0.272 81 G HA3 -0.432 3.528 3.960 0.000 0.000 0.272 81 G C 1.358 176.254 174.900 -0.008 0.000 0.996 81 G CA 1.175 46.268 45.100 -0.011 0.000 0.710 81 G HN 0.514 nan 8.290 nan 0.000 0.522 82 K N -0.163 120.241 120.400 0.007 0.000 2.296 82 K HA 0.452 4.772 4.320 0.000 0.000 0.200 82 K C 1.298 177.880 176.600 -0.029 0.000 1.048 82 K CA 1.034 57.322 56.287 0.002 0.000 0.966 82 K CB 0.239 32.756 32.500 0.029 0.000 0.754 82 K HN 0.659 nan 8.250 nan 0.000 0.466 83 A N 0.430 123.217 122.820 -0.055 0.000 2.469 83 A HA 0.311 4.631 4.320 0.000 0.000 0.299 83 A C -0.592 176.932 177.584 -0.100 0.000 1.098 83 A CA -0.783 51.209 52.037 -0.075 0.000 0.737 83 A CB 1.284 20.235 19.000 -0.083 0.000 1.312 83 A HN -0.076 nan 8.150 nan 0.000 0.414 84 D N -0.100 120.232 120.400 -0.114 0.000 2.277 84 D HA 0.192 4.832 4.640 0.000 0.000 0.209 84 D C 0.160 176.364 176.300 -0.160 0.000 0.970 84 D CA 1.269 55.182 54.000 -0.145 0.000 0.874 84 D CB 0.638 41.328 40.800 -0.182 0.000 0.982 84 D HN 0.487 nan 8.370 nan 0.000 0.504 85 I N -0.519 119.962 120.570 -0.148 0.000 2.908 85 I HA 0.448 4.618 4.170 0.000 0.000 0.300 85 I C -2.084 173.962 176.117 -0.117 0.000 1.385 85 I CA -0.823 60.394 61.300 -0.139 0.000 1.004 85 I CB 2.167 40.083 38.000 -0.141 0.000 1.309 85 I HN -0.190 nan 8.210 nan 0.000 0.449 86 A N 7.622 130.372 122.820 -0.116 0.000 2.330 86 A HA 0.786 5.106 4.320 0.000 0.000 0.313 86 A C -1.153 176.386 177.584 -0.074 0.000 1.124 86 A CA -0.460 51.516 52.037 -0.101 0.000 0.774 86 A CB 0.902 19.835 19.000 -0.111 0.000 1.198 86 A HN 0.553 nan 8.150 nan 0.000 0.465 87 I N 2.506 123.025 120.570 -0.084 0.000 2.428 87 I HA 0.611 4.781 4.170 0.000 0.000 0.279 87 I C 0.272 176.349 176.117 -0.066 0.000 1.040 87 I CA 0.056 61.297 61.300 -0.098 0.000 1.171 87 I CB 1.099 39.008 38.000 -0.151 0.000 1.312 87 I HN 0.834 nan 8.210 nan 0.000 0.470 88 A N 7.050 129.887 122.820 0.030 0.000 2.467 88 A HA 0.700 5.020 4.320 0.000 0.000 0.301 88 A C -2.816 174.829 177.584 0.102 0.000 1.126 88 A CA -0.899 51.153 52.037 0.024 0.000 0.632 88 A CB 0.929 19.890 19.000 -0.066 0.000 1.331 88 A HN 0.339 nan 8.150 nan 0.000 0.482 89 P HA 0.323 nan 4.420 nan 0.000 0.225 89 P C -0.737 176.211 177.300 -0.586 0.000 1.768 89 P CA 0.011 62.552 63.100 -0.931 0.000 0.943 89 P CB -0.369 30.274 31.700 -1.762 0.000 1.936 90 L N 1.372 122.611 121.223 0.027 0.000 2.325 90 L HA 0.221 4.561 4.340 0.000 0.000 0.284 90 L C 0.313 177.347 176.870 0.273 0.000 1.089 90 L CA 0.452 55.432 54.840 0.233 0.000 0.836 90 L CB -0.090 42.204 42.059 0.393 0.000 1.184 90 L HN 0.012 nan 8.230 nan 0.000 0.444 91 T N 6.281 120.932 114.554 0.161 0.000 2.916 91 T HA 0.299 4.649 4.350 0.000 0.000 0.303 91 T C 0.521 175.065 174.700 -0.260 0.000 1.025 91 T CA 0.030 62.153 62.100 0.039 0.000 1.142 91 T CB 0.091 68.958 68.868 -0.001 0.000 0.947 91 T HN 0.365 nan 8.240 nan 0.000 0.544 92 I N 4.406 124.625 120.570 -0.585 0.000 2.379 92 I HA 0.241 4.411 4.170 0.000 0.000 0.290 92 I C 0.961 176.786 176.117 -0.486 0.000 1.063 92 I CA -0.228 60.423 61.300 -1.082 0.000 1.351 92 I CB 0.191 37.614 38.000 -0.962 0.000 1.410 92 I HN 0.674 nan 8.210 nan 0.000 0.505 93 T N 2.728 117.108 114.554 -0.290 0.000 2.906 93 T HA 0.320 4.670 4.350 0.000 0.000 0.295 93 T C 0.591 175.299 174.700 0.014 0.000 1.061 93 T CA -0.873 61.178 62.100 -0.080 0.000 1.000 93 T CB 2.053 70.924 68.868 0.006 0.000 1.103 93 T HN 0.321 nan 8.240 nan 0.000 0.486 94 L N 2.841 124.072 121.223 0.013 0.000 1.978 94 L HA -0.143 4.197 4.340 0.000 0.000 0.218 94 L C 2.834 179.760 176.870 0.094 0.000 1.075 94 L CA 2.899 57.764 54.840 0.041 0.000 0.767 94 L CB -1.147 40.928 42.059 0.027 0.000 0.890 94 L HN 0.845 nan 8.230 nan 0.000 0.434 95 V N -2.315 117.682 119.914 0.138 0.000 2.392 95 V HA -0.273 3.847 4.120 0.000 0.000 0.249 95 V C 2.582 178.825 176.094 0.248 0.000 1.059 95 V CA 2.004 64.447 62.300 0.239 0.000 1.051 95 V CB -0.917 31.098 31.823 0.319 0.000 0.658 95 V HN 0.514 nan 8.190 nan 0.000 0.455 96 R N 0.381 121.004 120.500 0.205 0.000 2.062 96 R HA -0.099 4.241 4.340 0.000 0.000 0.229 96 R C 2.445 178.774 176.300 0.047 0.000 1.128 96 R CA 1.659 57.802 56.100 0.071 0.000 0.960 96 R CB -0.444 30.041 30.300 0.307 0.000 0.855 96 R HN 0.616 nan 8.270 nan 0.000 0.432 97 E N 1.223 121.546 120.200 0.204 0.000 2.331 97 E HA -0.182 4.168 4.350 0.000 0.000 0.199 97 E C 1.187 177.813 176.600 0.042 0.000 1.008 97 E CA 1.192 57.706 56.400 0.190 0.000 0.843 97 E CB 0.101 29.909 29.700 0.179 0.000 0.761 97 E HN 0.337 nan 8.360 nan 0.000 0.507 98 E N -0.912 119.299 120.200 0.018 0.000 2.299 98 E HA -0.067 4.283 4.350 0.000 0.000 0.193 98 E C 1.736 178.296 176.600 -0.066 0.000 0.998 98 E CA 1.067 57.468 56.400 0.001 0.000 0.851 98 E CB 0.468 30.200 29.700 0.054 0.000 0.795 98 E HN 0.374 nan 8.360 nan 0.000 0.492 99 V N -1.351 118.452 119.914 -0.185 0.000 3.635 99 V HA 0.230 4.350 4.120 0.000 0.000 0.266 99 V C 0.430 176.325 176.094 -0.332 0.000 1.316 99 V CA -0.333 61.793 62.300 -0.289 0.000 1.060 99 V CB -0.150 31.360 31.823 -0.522 0.000 0.820 99 V HN 0.078 nan 8.190 nan 0.000 0.447 100 I N -2.804 117.574 120.570 -0.321 0.000 3.074 100 I HA 0.764 4.934 4.170 0.000 0.000 0.310 100 I C -1.319 174.643 176.117 -0.259 0.000 1.153 100 I CA -1.003 60.099 61.300 -0.330 0.000 0.993 100 I CB 1.494 39.218 38.000 -0.460 0.000 1.237 100 I HN -0.209 nan 8.210 nan 0.000 0.443 101 D N 2.016 122.264 120.400 -0.253 0.000 2.175 101 D HA 0.468 5.108 4.640 0.000 0.000 0.248 101 D C -1.352 174.813 176.300 -0.225 0.000 1.047 101 D CA 0.363 54.271 54.000 -0.153 0.000 0.883 101 D CB 1.505 42.248 40.800 -0.095 0.000 1.180 101 D HN 0.317 nan 8.370 nan 0.000 0.438 102 F N 0.818 120.752 119.950 -0.027 0.000 2.482 102 F HA 0.182 4.709 4.527 -0.000 0.000 0.331 102 F C 1.019 176.829 175.800 0.016 0.000 1.115 102 F CA -0.740 57.261 58.000 0.001 0.000 0.955 102 F CB 1.487 40.486 39.000 -0.002 0.000 1.136 102 F HN 0.131 nan 8.300 nan 0.000 0.452 103 S N 3.006 118.871 115.700 0.276 0.000 2.634 103 S HA 0.420 4.890 4.470 0.000 0.000 0.261 103 S C 0.026 174.731 174.600 0.175 0.000 1.271 103 S CA -1.041 57.268 58.200 0.181 0.000 0.985 103 S CB 0.640 63.944 63.200 0.173 0.000 0.968 103 S HN 0.366 nan 8.310 nan 0.000 0.568 104 K N 1.705 122.172 120.400 0.111 0.000 2.336 104 K HA 0.265 4.585 4.320 0.000 0.000 0.262 104 K C -2.288 174.363 176.600 0.085 0.000 0.992 104 K CA -1.848 54.479 56.287 0.066 0.000 0.927 104 K CB -0.663 31.863 32.500 0.042 0.000 0.956 104 K HN 0.539 nan 8.250 nan 0.000 0.495 105 P HA -0.026 nan 4.420 nan 0.000 0.266 105 P C 0.075 177.393 177.300 0.029 0.000 1.195 105 P CA 0.175 63.236 63.100 -0.065 0.000 0.768 105 P CB 0.124 31.713 31.700 -0.185 0.000 0.838 106 F N 0.487 120.488 119.950 0.085 0.000 2.695 106 F HA 0.549 5.076 4.527 0.000 0.000 0.303 106 F C 0.470 176.351 175.800 0.136 0.000 1.091 106 F CA -0.552 57.520 58.000 0.121 0.000 1.300 106 F CB 0.283 39.387 39.000 0.174 0.000 1.071 106 F HN 0.117 nan 8.300 nan 0.000 0.578 107 M N 0.727 120.129 119.600 -0.330 0.000 2.373 107 M HA 0.449 4.929 4.480 0.000 0.000 0.290 107 M C -1.698 174.326 176.300 -0.460 0.000 1.143 107 M CA -0.180 54.940 55.300 -0.301 0.000 0.949 107 M CB 1.972 34.423 32.600 -0.248 0.000 1.756 107 M HN -0.072 nan 8.290 nan 0.000 0.494 108 S N 4.596 120.080 115.700 -0.360 0.000 2.593 108 S HA 0.959 5.429 4.470 0.000 0.000 0.297 108 S C -1.083 173.273 174.600 -0.406 0.000 1.112 108 S CA -0.805 57.171 58.200 -0.373 0.000 1.043 108 S CB 1.555 64.609 63.200 -0.244 0.000 1.054 108 S HN 0.651 nan 8.310 nan 0.000 0.516 109 L N -1.092 119.887 121.223 -0.407 0.000 2.671 109 L HA 1.050 5.390 4.340 0.000 0.000 0.259 109 L C -0.359 176.332 176.870 -0.299 0.000 1.021 109 L CA -1.021 53.608 54.840 -0.352 0.000 0.871 109 L CB 1.438 43.243 42.059 -0.423 0.000 1.472 109 L HN 0.771 nan 8.230 nan 0.000 0.410 110 G N 0.024 108.670 108.800 -0.257 0.000 2.727 110 G HA2 0.706 4.666 3.960 0.000 0.000 0.289 110 G HA3 0.706 4.666 3.960 0.000 0.000 0.289 110 G C -1.499 173.237 174.900 -0.275 0.000 1.418 110 G CA -0.989 43.945 45.100 -0.277 0.000 0.818 110 G HN 0.616 nan 8.290 nan 0.000 0.486 111 I N 1.811 122.164 120.570 -0.361 0.000 2.342 111 I HA 0.371 4.541 4.170 0.000 0.000 0.291 111 I C 0.699 176.704 176.117 -0.186 0.000 1.010 111 I CA -0.311 60.799 61.300 -0.317 0.000 1.308 111 I CB 1.427 39.118 38.000 -0.514 0.000 1.400 111 I HN 0.567 nan 8.210 nan 0.000 0.488 112 S N 6.577 122.207 115.700 -0.117 0.000 2.751 112 S HA 0.722 5.192 4.470 0.000 0.000 0.310 112 S C -0.605 173.970 174.600 -0.040 0.000 1.128 112 S CA -0.901 57.263 58.200 -0.061 0.000 0.931 112 S CB 1.995 65.166 63.200 -0.048 0.000 1.177 112 S HN 0.433 nan 8.310 nan 0.000 0.530 113 I N 1.406 121.963 120.570 -0.022 0.000 2.362 113 I HA 0.335 4.505 4.170 0.000 0.000 0.289 113 I C -0.307 175.805 176.117 -0.009 0.000 0.994 113 I CA -0.340 60.944 61.300 -0.026 0.000 1.158 113 I CB 1.650 39.630 38.000 -0.034 0.000 1.315 113 I HN 0.606 nan 8.210 nan 0.000 0.451 114 M N 8.956 128.560 119.600 0.006 0.000 2.289 114 M HA 0.457 4.937 4.480 0.000 0.000 0.354 114 M C -0.551 175.774 176.300 0.042 0.000 1.210 114 M CA -0.486 54.843 55.300 0.048 0.000 1.174 114 M CB 0.220 32.884 32.600 0.108 0.000 1.297 114 M HN 0.563 nan 8.290 nan 0.000 0.423 115 I N 0.454 121.037 120.570 0.022 0.000 3.078 115 I HA 0.534 4.704 4.170 0.000 0.000 0.318 115 I C -0.459 175.677 176.117 0.031 0.000 1.016 115 I CA -1.058 60.251 61.300 0.014 0.000 1.130 115 I CB 1.026 39.026 38.000 0.000 0.000 1.397 115 I HN 0.568 nan 8.210 nan 0.000 0.570 116 K N 1.893 122.312 120.400 0.031 0.000 2.130 116 K HA 0.317 4.637 4.320 0.000 0.000 0.268 116 K C -0.592 176.024 176.600 0.027 0.000 0.983 116 K CA -0.677 55.632 56.287 0.035 0.000 0.893 116 K CB 1.108 33.633 32.500 0.041 0.000 1.066 116 K HN 0.550 nan 8.250 nan 0.000 0.450 117 K N 1.435 121.851 120.400 0.027 0.000 2.491 117 K HA -0.042 4.278 4.320 0.000 0.000 0.279 117 K C 0.616 177.228 176.600 0.019 0.000 1.026 117 K CA 1.297 57.597 56.287 0.022 0.000 1.070 117 K CB 0.206 32.719 32.500 0.021 0.000 0.887 117 K HN 0.976 nan 8.250 nan 0.000 0.481 118 G N 2.355 111.164 108.800 0.015 0.000 2.179 118 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 118 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 118 G C 0.092 175.000 174.900 0.012 0.000 0.990 118 G CA -0.284 44.823 45.100 0.013 0.000 0.646 118 G HN 0.554 nan 8.290 nan 0.000 0.517 119 T N 2.467 117.029 114.554 0.013 0.000 2.761 119 T HA 0.456 4.806 4.350 0.000 0.000 0.296 119 T C -1.435 173.267 174.700 0.004 0.000 0.934 119 T CA -0.560 61.547 62.100 0.011 0.000 1.091 119 T CB 1.600 70.475 68.868 0.011 0.000 0.896 119 T HN -0.008 nan 8.240 nan 0.000 0.515 120 P HA 0.152 nan 4.420 nan 0.000 0.310 120 P C -0.564 176.731 177.300 -0.008 0.000 1.512 120 P CA 0.559 63.659 63.100 -0.000 0.000 0.753 120 P CB -0.431 31.270 31.700 0.002 0.000 1.608 121 I N 0.269 120.832 120.570 -0.012 0.000 2.545 121 I HA 0.233 4.403 4.170 0.000 0.000 0.292 121 I C 1.066 177.171 176.117 -0.021 0.000 1.040 121 I CA -0.469 60.816 61.300 -0.025 0.000 1.068 121 I CB 2.542 40.515 38.000 -0.045 0.000 1.251 121 I HN -0.055 nan 8.210 nan 0.000 0.424 122 E N 2.980 123.168 120.200 -0.021 0.000 2.633 122 E HA 0.170 4.520 4.350 0.000 0.000 0.222 122 E C 0.043 176.636 176.600 -0.013 0.000 0.899 122 E CA -0.106 56.285 56.400 -0.014 0.000 1.292 122 E CB 0.937 30.632 29.700 -0.008 0.000 1.257 122 E HN 0.551 nan 8.360 nan 0.000 0.626 123 S N -0.575 115.114 115.700 -0.018 0.000 2.720 123 S HA 0.726 5.196 4.470 0.000 0.000 0.287 123 S C 1.007 175.600 174.600 -0.011 0.000 1.168 123 S CA -0.309 57.886 58.200 -0.008 0.000 0.832 123 S CB 1.339 64.536 63.200 -0.004 0.000 1.166 123 S HN 0.113 nan 8.310 nan 0.000 0.493 124 A N 0.728 123.560 122.820 0.021 0.000 1.877 124 A HA -0.020 4.300 4.320 0.000 0.000 0.216 124 A C 2.003 179.589 177.584 0.003 0.000 1.186 124 A CA 2.161 54.230 52.037 0.052 0.000 0.620 124 A CB -1.501 17.582 19.000 0.137 0.000 0.822 124 A HN 0.935 nan 8.150 nan 0.000 0.443 125 E N 0.487 120.680 120.200 -0.011 0.000 2.033 125 E HA -0.221 4.129 4.350 0.000 0.000 0.199 125 E C 1.476 178.064 176.600 -0.019 0.000 1.011 125 E CA 1.883 58.271 56.400 -0.020 0.000 0.815 125 E CB -0.482 29.206 29.700 -0.020 0.000 0.755 125 E HN 0.590 nan 8.360 nan 0.000 0.451 126 D N -0.165 120.220 120.400 -0.026 0.000 2.204 126 D HA -0.241 4.399 4.640 0.000 0.000 0.189 126 D C 1.980 178.247 176.300 -0.054 0.000 1.006 126 D CA 1.792 55.773 54.000 -0.032 0.000 0.855 126 D CB -0.387 40.390 40.800 -0.038 0.000 0.946 126 D HN 0.194 nan 8.370 nan 0.000 0.448 127 L N 0.350 121.500 121.223 -0.122 0.000 2.012 127 L HA -0.229 4.111 4.340 0.000 0.000 0.210 127 L C 2.468 179.281 176.870 -0.095 0.000 1.073 127 L CA 1.277 55.964 54.840 -0.255 0.000 0.748 127 L CB -0.608 41.117 42.059 -0.558 0.000 0.891 127 L HN 0.033 nan 8.230 nan 0.000 0.431 128 S N -0.167 115.537 115.700 0.007 0.000 2.434 128 S HA -0.307 4.163 4.470 0.000 0.000 0.250 128 S C 1.771 176.537 174.600 0.277 0.000 1.102 128 S CA 2.045 60.343 58.200 0.164 0.000 1.104 128 S CB -0.210 63.044 63.200 0.090 0.000 0.957 128 S HN 0.378 nan 8.310 nan 0.000 0.456 129 K N 0.603 121.095 120.400 0.153 0.000 2.218 129 K HA 0.230 4.550 4.320 0.000 0.000 0.222 129 K C 0.772 177.432 176.600 0.100 0.000 1.030 129 K CA 0.185 56.566 56.287 0.158 0.000 0.946 129 K CB -0.643 31.909 32.500 0.088 0.000 1.000 129 K HN 0.044 nan 8.250 nan 0.000 0.461 130 Q N 1.790 121.618 119.800 0.046 0.000 2.308 130 Q HA -0.229 4.111 4.340 0.000 0.000 0.373 130 Q C 0.609 176.612 176.000 0.005 0.000 1.252 130 Q CA 1.037 56.853 55.803 0.021 0.000 1.197 130 Q CB -1.531 27.209 28.738 0.004 0.000 1.432 130 Q HN 0.457 nan 8.270 nan 0.000 0.345 131 T N -1.736 112.818 114.554 0.000 0.000 2.869 131 T HA -0.275 4.075 4.350 0.000 0.000 0.270 131 T C 1.238 175.912 174.700 -0.043 0.000 1.082 131 T CA 1.636 63.709 62.100 -0.045 0.000 1.123 131 T CB -0.020 68.855 68.868 0.011 0.000 0.856 131 T HN 0.641 nan 8.240 nan 0.000 0.499 132 E N 0.930 121.123 120.200 -0.011 0.000 2.016 132 E HA 0.097 4.447 4.350 0.000 0.000 0.190 132 E C 0.473 177.078 176.600 0.008 0.000 0.985 132 E CA 0.836 57.234 56.400 -0.003 0.000 0.802 132 E CB -0.293 29.411 29.700 0.006 0.000 0.762 132 E HN 0.719 nan 8.360 nan 0.000 0.448 133 I N 1.959 122.548 120.570 0.031 0.000 2.322 133 I HA 0.271 4.441 4.170 0.000 0.000 0.292 133 I C 0.211 176.408 176.117 0.133 0.000 1.060 133 I CA -0.664 60.677 61.300 0.069 0.000 1.309 133 I CB 1.031 39.066 38.000 0.059 0.000 1.415 133 I HN 0.170 nan 8.210 nan 0.000 0.492 134 A N 7.477 130.374 122.820 0.128 0.000 2.313 134 A HA 0.653 4.973 4.320 0.000 0.000 0.261 134 A C -0.747 177.026 177.584 0.315 0.000 1.090 134 A CA 0.018 52.118 52.037 0.105 0.000 0.807 134 A CB 0.441 19.453 19.000 0.021 0.000 1.055 134 A HN 0.736 nan 8.150 nan 0.000 0.492 135 Y N -2.748 117.588 120.300 0.059 0.000 2.581 135 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 135 Y C -0.011 175.919 175.900 0.049 0.000 1.108 135 Y CA -0.553 57.503 58.100 -0.074 0.000 1.033 135 Y CB 0.814 39.180 38.460 -0.158 0.000 1.318 135 Y HN 1.048 nan 8.280 nan 0.000 0.459 136 G N -0.060 108.852 108.800 0.186 0.000 2.788 136 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 136 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 136 G C -1.254 173.914 174.900 0.447 0.000 1.392 136 G CA -0.431 44.805 45.100 0.227 0.000 0.810 136 G HN 1.140 nan 8.290 nan 0.000 0.508 137 T N -2.622 112.288 114.554 0.593 0.000 2.742 137 T HA 0.670 5.020 4.350 0.000 0.000 0.282 137 T C -0.486 174.619 174.700 0.675 0.000 1.025 137 T CA -0.675 61.773 62.100 0.581 0.000 1.020 137 T CB 1.316 70.495 68.868 0.518 0.000 1.317 137 T HN 0.744 nan 8.240 nan 0.000 0.538 138 L N 1.447 122.951 121.223 0.470 0.000 2.483 138 L HA 0.284 4.624 4.340 0.000 0.000 0.275 138 L C 1.381 178.431 176.870 0.299 0.000 1.220 138 L CA 0.486 55.551 54.840 0.376 0.000 0.833 138 L CB 0.239 42.443 42.059 0.242 0.000 1.102 138 L HN 0.941 nan 8.230 nan 0.000 0.490 139 D N 0.005 120.539 120.400 0.224 0.000 2.144 139 D HA -0.061 4.579 4.640 0.000 0.000 0.200 139 D C -0.037 176.266 176.300 0.006 0.000 0.978 139 D CA 1.350 55.413 54.000 0.104 0.000 0.833 139 D CB 0.247 41.114 40.800 0.111 0.000 0.961 139 D HN 0.528 nan 8.370 nan 0.000 0.470 140 S N -1.186 114.543 115.700 0.048 0.000 2.733 140 S HA 0.768 5.238 4.470 0.000 0.000 0.294 140 S C -0.135 174.486 174.600 0.035 0.000 1.149 140 S CA -0.221 57.990 58.200 0.019 0.000 1.034 140 S CB 1.743 64.954 63.200 0.018 0.000 1.015 140 S HN 0.275 nan 8.310 nan 0.000 0.486 141 G N 1.205 110.016 108.800 0.018 0.000 2.328 141 G HA2 0.415 4.375 3.960 0.000 0.000 0.295 141 G HA3 0.415 4.375 3.960 0.000 0.000 0.295 141 G C 0.300 175.199 174.900 -0.001 0.000 1.413 141 G CA -0.127 44.983 45.100 0.017 0.000 0.817 141 G HN 1.293 nan 8.290 nan 0.000 0.546 142 S N -1.234 114.456 115.700 -0.016 0.000 2.447 142 S HA -0.056 4.414 4.470 0.000 0.000 0.233 142 S C 2.003 176.591 174.600 -0.020 0.000 1.006 142 S CA 2.415 60.596 58.200 -0.031 0.000 0.957 142 S CB -0.248 62.922 63.200 -0.051 0.000 0.773 142 S HN 0.600 nan 8.310 nan 0.000 0.507 143 T N 1.994 116.545 114.554 -0.005 0.000 2.770 143 T HA 0.047 4.398 4.350 0.000 0.000 0.263 143 T C 1.880 176.681 174.700 0.169 0.000 1.039 143 T CA 1.151 63.262 62.100 0.019 0.000 1.142 143 T CB -0.268 68.615 68.868 0.025 0.000 0.868 143 T HN 0.277 nan 8.240 nan 0.000 0.435 144 K N 1.121 121.622 120.400 0.168 0.000 2.097 144 K HA -0.089 4.231 4.320 0.000 0.000 0.206 144 K C 1.939 178.533 176.600 -0.010 0.000 1.049 144 K CA 1.257 57.656 56.287 0.185 0.000 0.933 144 K CB -0.135 32.417 32.500 0.086 0.000 0.717 144 K HN 0.230 nan 8.250 nan 0.000 0.442 145 E N -0.388 119.777 120.200 -0.058 0.000 2.358 145 E HA -0.101 4.249 4.350 0.000 0.000 0.195 145 E C 1.626 178.106 176.600 -0.199 0.000 1.010 145 E CA 0.225 56.531 56.400 -0.156 0.000 0.856 145 E CB -0.232 29.406 29.700 -0.103 0.000 0.795 145 E HN 0.272 nan 8.360 nan 0.000 0.504 146 F N 0.270 120.032 119.950 -0.313 0.000 2.146 146 F HA -0.144 4.383 4.527 0.000 0.000 0.298 146 F C 1.631 177.095 175.800 -0.560 0.000 1.096 146 F CA 1.079 58.789 58.000 -0.482 0.000 1.275 146 F CB -0.232 38.364 39.000 -0.673 0.000 1.008 146 F HN -0.112 nan 8.300 nan 0.000 0.480 147 F N 0.420 120.201 119.950 -0.281 0.000 2.699 147 F HA 0.055 4.582 4.527 0.000 0.000 0.298 147 F C 2.392 177.806 175.800 -0.643 0.000 1.154 147 F CA 0.917 58.728 58.000 -0.315 0.000 1.457 147 F CB -0.591 38.480 39.000 0.117 0.000 1.106 147 F HN -0.018 nan 8.300 nan 0.000 0.585 148 R N 0.659 120.695 120.500 -0.773 0.000 2.123 148 R HA 0.043 4.383 4.340 0.000 0.000 0.209 148 R C 2.277 178.331 176.300 -0.410 0.000 1.078 148 R CA 0.515 56.104 56.100 -0.852 0.000 1.028 148 R CB -0.183 29.611 30.300 -0.844 0.000 0.939 148 R HN 0.096 nan 8.270 nan 0.000 0.463 149 R N 0.653 120.913 120.500 -0.399 0.000 2.285 149 R HA 0.092 4.432 4.340 0.000 0.000 0.213 149 R C 0.196 176.312 176.300 -0.307 0.000 1.068 149 R CA 0.442 56.363 56.100 -0.299 0.000 1.004 149 R CB -0.100 30.023 30.300 -0.296 0.000 0.873 149 R HN 0.085 nan 8.270 nan 0.000 0.467 150 S N -0.050 115.413 115.700 -0.395 0.000 2.572 150 S HA 0.054 4.524 4.470 0.000 0.000 0.267 150 S C 0.367 174.920 174.600 -0.078 0.000 1.361 150 S CA 0.136 58.162 58.200 -0.289 0.000 1.009 150 S CB 0.589 63.657 63.200 -0.220 0.000 0.888 150 S HN 0.284 nan 8.310 nan 0.000 0.553 151 K N 1.359 121.758 120.400 -0.001 0.000 2.603 151 K HA 0.268 4.588 4.320 0.000 0.000 0.202 151 K C -0.747 175.892 176.600 0.065 0.000 1.279 151 K CA 0.027 56.332 56.287 0.030 0.000 1.056 151 K CB 0.338 32.840 32.500 0.002 0.000 1.062 151 K HN 0.534 nan 8.250 nan 0.000 0.606 152 I N 1.387 122.036 120.570 0.132 0.000 2.315 152 I HA 0.167 4.337 4.170 0.000 0.000 0.291 152 I C 1.633 177.771 176.117 0.034 0.000 1.006 152 I CA -0.372 60.985 61.300 0.096 0.000 1.265 152 I CB 1.569 39.689 38.000 0.200 0.000 1.387 152 I HN -0.030 nan 8.210 nan 0.000 0.475 153 A N 6.656 129.463 122.820 -0.020 0.000 1.901 153 A HA -0.238 4.082 4.320 0.000 0.000 0.227 153 A C 2.176 179.745 177.584 -0.024 0.000 1.551 153 A CA 2.767 54.791 52.037 -0.020 0.000 0.769 153 A CB -1.126 17.846 19.000 -0.046 0.000 0.845 153 A HN 0.608 nan 8.150 nan 0.000 0.481 154 V N -0.943 118.884 119.914 -0.145 0.000 2.277 154 V HA -0.366 3.754 4.120 0.000 0.000 0.253 154 V C 2.398 178.530 176.094 0.064 0.000 1.067 154 V CA 2.713 64.935 62.300 -0.130 0.000 1.047 154 V CB -1.256 30.373 31.823 -0.322 0.000 0.649 154 V HN 0.545 nan 8.190 nan 0.000 0.447 155 F N 0.749 120.848 119.950 0.247 0.000 2.113 155 F HA -0.104 4.423 4.527 0.000 0.000 0.297 155 F C 2.304 178.342 175.800 0.398 0.000 1.103 155 F CA 1.458 59.707 58.000 0.415 0.000 1.248 155 F CB -1.247 37.949 39.000 0.328 0.000 0.999 155 F HN 0.330 nan 8.300 nan 0.000 0.475 156 D N 0.412 121.070 120.400 0.430 0.000 2.087 156 D HA -0.268 4.372 4.640 0.000 0.000 0.192 156 D C 2.186 178.666 176.300 0.300 0.000 0.993 156 D CA 1.722 55.938 54.000 0.360 0.000 0.828 156 D CB -0.084 40.846 40.800 0.217 0.000 0.968 156 D HN -0.010 nan 8.370 nan 0.000 0.448 157 K N -0.099 120.405 120.400 0.173 0.000 2.127 157 K HA -0.191 4.129 4.320 0.000 0.000 0.208 157 K C 2.027 178.720 176.600 0.155 0.000 1.047 157 K CA 1.673 57.988 56.287 0.047 0.000 0.927 157 K CB -0.315 32.200 32.500 0.024 0.000 0.716 157 K HN 0.354 nan 8.250 nan 0.000 0.450 158 M N -1.343 118.469 119.600 0.354 0.000 2.288 158 M HA -0.077 4.403 4.480 0.000 0.000 0.266 158 M C 2.075 178.614 176.300 0.398 0.000 1.072 158 M CA 1.271 56.852 55.300 0.468 0.000 1.132 158 M CB -0.388 32.427 32.600 0.359 0.000 1.386 158 M HN 0.371 nan 8.290 nan 0.000 0.432 159 W N 1.867 123.294 121.300 0.212 0.000 2.413 159 W HA -0.198 4.462 4.660 -0.000 0.000 0.315 159 W C 2.208 178.834 176.519 0.178 0.000 1.186 159 W CA 1.903 59.380 57.345 0.219 0.000 1.326 159 W CB -0.410 29.205 29.460 0.259 0.000 1.153 159 W HN 0.306 nan 8.180 nan 0.000 0.489 160 T N -1.816 112.678 114.554 -0.100 0.000 2.822 160 T HA -0.328 4.022 4.350 0.000 0.000 0.270 160 T C 1.543 176.123 174.700 -0.200 0.000 1.064 160 T CA 1.651 63.576 62.100 -0.292 0.000 1.131 160 T CB -1.267 67.513 68.868 -0.147 0.000 0.858 160 T HN 0.381 nan 8.240 nan 0.000 0.483 161 Y N 1.406 121.618 120.300 -0.146 0.000 2.092 161 Y HA -0.044 4.506 4.550 0.000 0.000 0.282 161 Y C 2.917 178.648 175.900 -0.281 0.000 1.126 161 Y CA 1.250 59.248 58.100 -0.171 0.000 1.111 161 Y CB -0.203 38.185 38.460 -0.119 0.000 0.987 161 Y HN 0.127 nan 8.280 nan 0.000 0.489 162 M N -0.379 119.143 119.600 -0.129 0.000 2.086 162 M HA -0.250 4.230 4.480 0.000 0.000 0.261 162 M C 2.233 178.384 176.300 -0.248 0.000 1.067 162 M CA 1.706 56.797 55.300 -0.348 0.000 1.116 162 M CB -0.596 31.835 32.600 -0.282 0.000 1.348 162 M HN 0.143 nan 8.290 nan 0.000 0.407 163 R N 0.912 121.210 120.500 -0.336 0.000 2.165 163 R HA -0.208 4.132 4.340 0.000 0.000 0.254 163 R C 1.119 177.309 176.300 -0.183 0.000 1.153 163 R CA 2.159 57.946 56.100 -0.522 0.000 0.971 163 R CB -0.241 29.347 30.300 -1.188 0.000 0.878 163 R HN 0.526 nan 8.270 nan 0.000 0.449 164 S N -1.964 113.632 115.700 -0.172 0.000 2.855 164 S HA 0.494 4.964 4.470 0.000 0.000 0.249 164 S C -0.234 174.319 174.600 -0.078 0.000 1.033 164 S CA -0.393 57.750 58.200 -0.095 0.000 1.038 164 S CB 1.272 64.415 63.200 -0.094 0.000 0.960 164 S HN 0.410 nan 8.310 nan 0.000 0.548 165 A N 2.119 124.869 122.820 -0.117 0.000 2.301 165 A HA 0.740 5.060 4.320 0.000 0.000 0.312 165 A C 0.044 177.549 177.584 -0.132 0.000 1.182 165 A CA -0.611 51.347 52.037 -0.132 0.000 0.826 165 A CB 0.669 19.543 19.000 -0.211 0.000 1.134 165 A HN 0.666 nan 8.150 nan 0.000 0.501 166 E N 1.973 122.111 120.200 -0.103 0.000 2.408 166 E HA 0.594 4.944 4.350 0.000 0.000 0.275 166 E C -2.801 173.746 176.600 -0.089 0.000 0.935 166 E CA -2.025 54.321 56.400 -0.090 0.000 0.775 166 E CB -0.122 29.546 29.700 -0.054 0.000 1.277 166 E HN 0.373 nan 8.360 nan 0.000 0.455 167 P HA -0.008 nan 4.420 nan 0.000 0.260 167 P C -0.407 176.822 177.300 -0.118 0.000 1.185 167 P CA 0.127 63.173 63.100 -0.090 0.000 0.763 167 P CB 0.457 32.099 31.700 -0.096 0.000 0.776 168 S N 2.576 118.227 115.700 -0.081 0.000 3.805 168 S HA -0.112 4.358 4.470 0.000 0.000 0.456 168 S C 1.115 175.619 174.600 -0.160 0.000 1.125 168 S CA 0.229 58.387 58.200 -0.071 0.000 0.905 168 S CB 0.002 63.214 63.200 0.019 0.000 0.653 168 S HN 0.422 nan 8.310 nan 0.000 0.483 169 V N 4.053 123.799 119.914 -0.280 0.000 3.649 169 V HA 0.445 4.565 4.120 0.000 0.000 0.275 169 V C 0.219 176.182 176.094 -0.218 0.000 1.281 169 V CA -0.076 62.035 62.300 -0.314 0.000 1.143 169 V CB -0.821 30.756 31.823 -0.410 0.000 0.892 169 V HN 0.622 nan 8.190 nan 0.000 0.441 170 F N 0.450 120.457 119.950 0.095 0.000 2.404 170 F HA 0.664 5.191 4.527 0.000 0.000 0.345 170 F C 0.331 176.197 175.800 0.111 0.000 1.110 170 F CA -0.693 57.401 58.000 0.156 0.000 1.130 170 F CB 1.450 40.541 39.000 0.151 0.000 1.129 170 F HN -0.121 nan 8.300 nan 0.000 0.500 171 V N 4.769 124.889 119.914 0.343 0.000 2.973 171 V HA 0.406 4.526 4.120 0.000 0.000 0.314 171 V C 0.998 177.206 176.094 0.189 0.000 1.066 171 V CA -0.444 61.968 62.300 0.187 0.000 1.021 171 V CB 1.856 33.739 31.823 0.100 0.000 1.076 171 V HN 0.892 nan 8.190 nan 0.000 0.462 172 R N 1.243 121.816 120.500 0.121 0.000 2.043 172 R HA 0.078 4.419 4.340 0.000 0.000 0.221 172 R C 0.652 177.022 176.300 0.117 0.000 1.196 172 R CA 1.267 57.432 56.100 0.108 0.000 0.949 172 R CB -0.312 30.032 30.300 0.073 0.000 0.838 172 R HN 0.821 nan 8.270 nan 0.000 0.446 173 T N -2.125 112.490 114.554 0.101 0.000 2.907 173 T HA 0.151 4.501 4.350 0.000 0.000 0.284 173 T C 0.887 175.674 174.700 0.144 0.000 1.004 173 T CA -0.507 61.660 62.100 0.112 0.000 1.063 173 T CB 1.760 70.680 68.868 0.088 0.000 0.992 173 T HN 0.149 nan 8.240 nan 0.000 0.483 174 T N 1.748 116.413 114.554 0.185 0.000 2.778 174 T HA -0.106 4.244 4.350 0.000 0.000 0.269 174 T C 2.157 176.988 174.700 0.218 0.000 1.050 174 T CA 1.730 63.992 62.100 0.270 0.000 1.137 174 T CB -0.837 68.180 68.868 0.248 0.000 0.860 174 T HN 0.844 nan 8.240 nan 0.000 0.468 175 A N 0.517 123.425 122.820 0.146 0.000 2.015 175 A HA -0.050 4.271 4.320 0.000 0.000 0.219 175 A C 2.108 179.725 177.584 0.055 0.000 1.163 175 A CA 1.731 53.834 52.037 0.110 0.000 0.646 175 A CB -0.453 18.604 19.000 0.095 0.000 0.806 175 A HN 0.640 nan 8.150 nan 0.000 0.448 176 E N -0.500 119.722 120.200 0.036 0.000 2.072 176 E HA -0.108 4.242 4.350 0.000 0.000 0.191 176 E C 2.039 178.581 176.600 -0.096 0.000 0.985 176 E CA 0.884 57.279 56.400 -0.009 0.000 0.801 176 E CB -0.345 29.362 29.700 0.012 0.000 0.750 176 E HN 0.534 nan 8.360 nan 0.000 0.452 177 G N 0.118 108.777 108.800 -0.236 0.000 2.471 177 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 177 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 177 G C 1.545 176.097 174.900 -0.580 0.000 1.125 177 G CA 0.735 45.366 45.100 -0.782 0.000 0.775 177 G HN 0.184 nan 8.290 nan 0.000 0.548 178 V N 1.239 121.050 119.914 -0.171 0.000 2.302 178 V HA -0.005 4.115 4.120 0.000 0.000 0.243 178 V C 3.204 179.311 176.094 0.021 0.000 1.036 178 V CA 1.795 64.110 62.300 0.024 0.000 1.020 178 V CB -0.695 31.192 31.823 0.106 0.000 0.657 178 V HN 0.404 nan 8.190 nan 0.000 0.453 179 A N -0.197 122.629 122.820 0.010 0.000 2.172 179 A HA -0.161 4.159 4.320 0.000 0.000 0.216 179 A C 2.179 179.771 177.584 0.015 0.000 1.154 179 A CA 1.241 53.288 52.037 0.016 0.000 0.701 179 A CB -0.568 18.439 19.000 0.011 0.000 0.789 179 A HN 0.468 nan 8.150 nan 0.000 0.465 180 R N -0.416 120.092 120.500 0.014 0.000 2.449 180 R HA 0.292 4.632 4.340 0.000 0.000 0.262 180 R C 0.036 176.465 176.300 0.215 0.000 1.006 180 R CA 0.299 56.425 56.100 0.043 0.000 1.104 180 R CB 0.026 30.302 30.300 -0.040 0.000 1.206 180 R HN 0.269 nan 8.270 nan 0.000 0.538 181 V N -1.184 118.814 119.914 0.140 0.000 3.431 181 V HA 0.135 4.255 4.120 0.000 0.000 0.255 181 V C 1.763 177.909 176.094 0.086 0.000 1.403 181 V CA 0.164 62.550 62.300 0.144 0.000 1.101 181 V CB 0.320 32.205 31.823 0.103 0.000 0.891 181 V HN 0.238 nan 8.190 nan 0.000 0.446 182 R N 0.929 121.466 120.500 0.061 0.000 2.057 182 R HA 0.065 4.405 4.340 0.000 0.000 0.224 182 R C 2.121 178.441 176.300 0.034 0.000 1.136 182 R CA 1.079 57.204 56.100 0.042 0.000 0.968 182 R CB -0.162 30.158 30.300 0.033 0.000 0.863 182 R HN 0.369 nan 8.270 nan 0.000 0.433 183 K N 0.415 120.832 120.400 0.028 0.000 2.228 183 K HA 0.037 4.357 4.320 0.000 0.000 0.202 183 K C 1.593 178.202 176.600 0.014 0.000 1.051 183 K CA 0.644 56.940 56.287 0.015 0.000 0.960 183 K CB 0.089 32.591 32.500 0.003 0.000 0.743 183 K HN -0.057 nan 8.250 nan 0.000 0.458 184 S N 1.082 116.800 115.700 0.029 0.000 2.906 184 S HA 0.014 4.484 4.470 0.000 0.000 0.234 184 S C -0.324 174.304 174.600 0.048 0.000 0.973 184 S CA 0.118 58.338 58.200 0.032 0.000 1.036 184 S CB -0.495 62.746 63.200 0.069 0.000 0.798 184 S HN 0.159 nan 8.310 nan 0.000 0.498 185 K N 0.062 120.482 120.400 0.035 0.000 1.931 185 K HA -0.226 4.094 4.320 0.000 0.000 0.126 185 K C 0.866 177.493 176.600 0.045 0.000 1.372 185 K CA 1.892 58.198 56.287 0.032 0.000 0.483 185 K CB -1.611 30.903 32.500 0.022 0.000 0.562 185 K HN 0.356 nan 8.250 nan 0.000 0.923 186 G N 0.133 108.958 108.800 0.041 0.000 3.936 186 G HA2 0.261 4.221 3.960 0.000 0.000 0.296 186 G HA3 0.261 4.221 3.960 0.000 0.000 0.296 186 G C -0.003 174.931 174.900 0.056 0.000 1.121 186 G CA -0.168 44.959 45.100 0.045 0.000 0.899 186 G HN 0.258 nan 8.290 nan 0.000 0.542 187 K N -0.215 120.230 120.400 0.076 0.000 2.358 187 K HA 0.226 4.546 4.320 0.000 0.000 0.197 187 K C -0.754 175.957 176.600 0.185 0.000 1.025 187 K CA -0.259 56.083 56.287 0.092 0.000 1.104 187 K CB 0.711 33.244 32.500 0.056 0.000 0.855 187 K HN 0.268 nan 8.250 nan 0.000 0.531 188 Y N 0.733 121.046 120.300 0.021 0.000 2.361 188 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 188 Y C -1.328 174.620 175.900 0.079 0.000 1.044 188 Y CA -1.761 56.362 58.100 0.038 0.000 1.085 188 Y CB 1.102 39.565 38.460 0.004 0.000 1.194 188 Y HN -0.048 nan 8.280 nan 0.000 0.438 189 A N 4.955 127.609 122.820 -0.277 0.000 2.279 189 A HA 0.668 4.988 4.320 0.000 0.000 0.303 189 A C -2.096 175.200 177.584 -0.480 0.000 1.108 189 A CA -0.352 51.537 52.037 -0.247 0.000 0.830 189 A CB 0.671 19.603 19.000 -0.113 0.000 1.106 189 A HN 0.689 nan 8.150 nan 0.000 0.493 190 Y N 0.386 120.471 120.300 -0.358 0.000 2.512 190 Y HA 0.649 5.199 4.550 0.000 0.000 0.348 190 Y C -1.237 174.627 175.900 -0.061 0.000 0.990 190 Y CA -1.561 56.384 58.100 -0.258 0.000 1.033 190 Y CB 1.590 39.959 38.460 -0.152 0.000 1.259 190 Y HN 0.583 nan 8.280 nan 0.000 0.461 191 L N 6.713 127.755 121.223 -0.303 0.000 2.346 191 L HA 0.712 5.052 4.340 0.000 0.000 0.276 191 L C -1.254 175.319 176.870 -0.496 0.000 1.006 191 L CA -0.925 53.772 54.840 -0.239 0.000 0.817 191 L CB 1.519 43.622 42.059 0.073 0.000 1.272 191 L HN 0.622 nan 8.230 nan 0.000 0.421 192 L N -0.270 120.772 121.223 -0.301 0.000 3.104 192 L HA 0.507 4.847 4.340 0.000 0.000 0.290 192 L C -0.903 175.879 176.870 -0.146 0.000 0.993 192 L CA -0.980 53.709 54.840 -0.252 0.000 1.016 192 L CB 0.330 42.196 42.059 -0.322 0.000 1.599 192 L HN 0.241 nan 8.230 nan 0.000 0.365 193 E N 0.669 120.813 120.200 -0.094 0.000 2.373 193 E HA 0.201 4.551 4.350 0.000 0.000 0.267 193 E C 0.900 177.480 176.600 -0.033 0.000 1.032 193 E CA 0.692 57.047 56.400 -0.075 0.000 0.889 193 E CB 1.323 31.014 29.700 -0.014 0.000 0.984 193 E HN 0.777 nan 8.360 nan 0.000 0.425 194 S N 1.725 117.383 115.700 -0.070 0.000 2.383 194 S HA -0.220 4.250 4.470 0.000 0.000 0.229 194 S C 1.845 176.454 174.600 0.015 0.000 1.030 194 S CA 1.885 60.059 58.200 -0.042 0.000 1.002 194 S CB -0.658 62.486 63.200 -0.094 0.000 0.829 194 S HN 0.649 nan 8.310 nan 0.000 0.467 195 T N -0.484 114.086 114.554 0.026 0.000 2.788 195 T HA -0.087 4.263 4.350 0.000 0.000 0.268 195 T C 1.700 176.621 174.700 0.368 0.000 1.044 195 T CA 1.496 63.677 62.100 0.135 0.000 1.139 195 T CB -0.550 68.475 68.868 0.262 0.000 0.867 195 T HN 0.360 nan 8.240 nan 0.000 0.454 196 M N 2.068 121.839 119.600 0.285 0.000 2.156 196 M HA 0.140 4.620 4.480 0.000 0.000 0.264 196 M C 1.995 178.472 176.300 0.295 0.000 1.067 196 M CA 1.205 56.693 55.300 0.313 0.000 1.131 196 M CB -1.114 31.617 32.600 0.217 0.000 1.368 196 M HN 0.166 nan 8.290 nan 0.000 0.416 197 N N 0.706 119.521 118.700 0.192 0.000 2.013 197 N HA -0.201 4.539 4.740 0.000 0.000 0.195 197 N C 1.547 177.176 175.510 0.198 0.000 1.051 197 N CA 2.193 55.336 53.050 0.156 0.000 0.851 197 N CB -0.360 38.176 38.487 0.082 0.000 1.044 197 N HN 0.559 nan 8.380 nan 0.000 0.422 198 E N -0.964 119.367 120.200 0.218 0.000 2.114 198 E HA -0.260 4.090 4.350 0.000 0.000 0.199 198 E C 1.839 178.661 176.600 0.369 0.000 1.008 198 E CA 1.280 57.839 56.400 0.264 0.000 0.810 198 E CB -0.336 29.477 29.700 0.189 0.000 0.739 198 E HN 0.456 nan 8.360 nan 0.000 0.456 199 Y N 1.478 121.996 120.300 0.363 0.000 2.097 199 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 199 Y C 2.093 178.032 175.900 0.065 0.000 1.152 199 Y CA 1.245 59.434 58.100 0.148 0.000 1.136 199 Y CB -0.232 38.267 38.460 0.066 0.000 0.975 199 Y HN -0.027 nan 8.280 nan 0.000 0.498 200 I N 0.780 121.361 120.570 0.017 0.000 2.163 200 I HA -0.301 3.869 4.170 0.000 0.000 0.243 200 I C 2.447 178.524 176.117 -0.066 0.000 1.085 200 I CA 1.871 63.122 61.300 -0.082 0.000 1.347 200 I CB -1.481 36.561 38.000 0.069 0.000 1.044 200 I HN 0.401 nan 8.210 nan 0.000 0.408 201 E N 0.539 120.757 120.200 0.031 0.000 2.273 201 E HA -0.237 4.114 4.350 0.000 0.000 0.198 201 E C 1.164 177.779 176.600 0.024 0.000 1.002 201 E CA 0.982 57.412 56.400 0.050 0.000 0.828 201 E CB 0.227 29.992 29.700 0.107 0.000 0.747 201 E HN 0.454 nan 8.360 nan 0.000 0.491 202 Q N 0.290 120.068 119.800 -0.036 0.000 2.204 202 Q HA 0.156 4.496 4.340 0.000 0.000 0.209 202 Q C -0.130 175.773 176.000 -0.162 0.000 0.861 202 Q CA 0.081 55.851 55.803 -0.055 0.000 0.971 202 Q CB 0.696 29.411 28.738 -0.038 0.000 1.095 202 Q HN 0.056 nan 8.270 nan 0.000 0.486 203 R N 0.167 120.544 120.500 -0.204 0.000 2.943 203 R HA 0.442 4.782 4.340 0.000 0.000 0.246 203 R C 0.740 176.981 176.300 -0.098 0.000 1.201 203 R CA -0.834 55.141 56.100 -0.209 0.000 1.056 203 R CB 0.922 31.028 30.300 -0.324 0.000 1.243 203 R HN -0.054 nan 8.270 nan 0.000 0.498 204 K N 1.094 121.451 120.400 -0.071 0.000 2.218 204 K HA -0.078 4.242 4.320 0.000 0.000 0.247 204 K C -1.727 174.859 176.600 -0.022 0.000 1.097 204 K CA -0.235 56.032 56.287 -0.033 0.000 0.781 204 K CB -0.466 32.022 32.500 -0.020 0.000 1.071 204 K HN 0.250 nan 8.250 nan 0.000 0.526 205 P HA -0.201 nan 4.420 nan 0.000 0.014 205 P C -0.634 176.668 177.300 0.002 0.000 0.577 205 P CA 0.579 63.679 63.100 0.001 0.000 1.035 205 P CB -1.446 30.256 31.700 0.004 0.000 1.908 206 c N -0.681 117.919 118.600 0.001 0.000 3.811 206 c HA -0.041 4.529 4.570 0.000 0.000 0.548 206 c C 1.661 175.760 174.090 0.016 0.000 1.225 206 c CA 0.658 56.990 56.329 0.006 0.000 1.194 206 c CB -2.242 40.273 42.510 0.009 0.000 1.420 206 c HN 0.491 nan 8.230 nan 0.000 0.639 207 D N -0.876 119.536 120.400 0.019 0.000 2.407 207 D HA 0.041 4.681 4.640 0.000 0.000 0.208 207 D C 0.923 177.242 176.300 0.031 0.000 1.083 207 D CA 0.121 54.135 54.000 0.024 0.000 0.844 207 D CB -0.101 40.713 40.800 0.023 0.000 0.967 207 D HN 0.529 nan 8.370 nan 0.000 0.506 208 T N -1.301 113.273 114.554 0.034 0.000 2.923 208 T HA 0.708 5.058 4.350 0.000 0.000 0.281 208 T C 0.040 174.768 174.700 0.048 0.000 0.995 208 T CA -0.897 61.230 62.100 0.046 0.000 0.985 208 T CB 1.573 70.476 68.868 0.057 0.000 1.114 208 T HN 0.303 nan 8.240 nan 0.000 0.548 209 M N -1.085 118.548 119.600 0.056 0.000 2.689 209 M HA 0.398 4.878 4.480 0.000 0.000 0.274 209 M C -1.335 174.998 176.300 0.055 0.000 0.962 209 M CA -1.053 54.282 55.300 0.060 0.000 0.838 209 M CB 1.361 33.991 32.600 0.050 0.000 1.784 209 M HN 0.727 nan 8.290 nan 0.000 0.568 210 K N 2.021 122.460 120.400 0.065 0.000 2.350 210 K HA 0.648 4.968 4.320 0.000 0.000 0.279 210 K C -1.658 174.961 176.600 0.032 0.000 1.027 210 K CA -0.494 55.822 56.287 0.048 0.000 0.969 210 K CB 1.338 33.874 32.500 0.059 0.000 0.954 210 K HN 0.647 nan 8.250 nan 0.000 0.474 211 V N 4.138 124.061 119.914 0.016 0.000 2.760 211 V HA 0.692 4.812 4.120 0.000 0.000 0.309 211 V C -0.250 175.844 176.094 0.001 0.000 1.077 211 V CA 0.815 63.120 62.300 0.007 0.000 0.910 211 V CB 1.107 32.931 31.823 0.003 0.000 1.008 211 V HN 1.204 nan 8.190 nan 0.000 0.424 212 G N 4.130 112.930 108.800 0.000 0.000 2.725 212 G HA2 0.236 4.196 3.960 0.000 0.000 0.220 212 G HA3 0.236 4.196 3.960 0.000 0.000 0.220 212 G C 0.295 175.194 174.900 -0.001 0.000 1.357 212 G CA 0.013 45.114 45.100 0.001 0.000 0.866 212 G HN 1.796 nan 8.290 nan 0.000 0.548 213 G N -0.718 108.083 108.800 0.002 0.000 2.773 213 G HA2 0.581 4.541 3.960 0.000 0.000 0.186 213 G HA3 0.581 4.541 3.960 0.000 0.000 0.186 213 G C -0.239 174.647 174.900 -0.024 0.000 1.411 213 G CA -0.029 45.065 45.100 -0.011 0.000 1.054 213 G HN 0.902 nan 8.290 nan 0.000 0.579 214 N N 0.217 118.890 118.700 -0.046 0.000 2.362 214 N HA 0.321 5.061 4.740 0.000 0.000 0.298 214 N C 0.988 176.445 175.510 -0.088 0.000 1.048 214 N CA -0.519 52.473 53.050 -0.096 0.000 0.858 214 N CB 2.415 40.821 38.487 -0.135 0.000 1.218 214 N HN 0.225 nan 8.380 nan 0.000 0.488 215 L N -0.166 120.958 121.223 -0.165 0.000 2.418 215 L HA 0.000 4.340 4.340 0.000 0.000 0.218 215 L C 0.474 177.165 176.870 -0.297 0.000 1.125 215 L CA 0.815 55.555 54.840 -0.166 0.000 0.835 215 L CB -0.320 41.548 42.059 -0.318 0.000 0.953 215 L HN 0.602 nan 8.230 nan 0.000 0.454 216 D N -2.239 117.915 120.400 -0.410 0.000 3.009 216 D HA 0.414 5.054 4.640 0.000 0.000 0.318 216 D C -0.770 175.377 176.300 -0.255 0.000 1.273 216 D CA -0.618 53.184 54.000 -0.331 0.000 1.001 216 D CB 1.458 41.936 40.800 -0.537 0.000 1.411 216 D HN -0.227 nan 8.370 nan 0.000 0.577 217 S N -1.315 114.250 115.700 -0.223 0.000 2.562 217 S HA 0.631 5.101 4.470 0.000 0.000 0.274 217 S C -0.984 173.485 174.600 -0.218 0.000 1.160 217 S CA -1.015 57.059 58.200 -0.210 0.000 0.933 217 S CB 1.819 64.925 63.200 -0.157 0.000 1.100 217 S HN 0.777 nan 8.310 nan 0.000 0.468 218 K N 0.515 120.756 120.400 -0.265 0.000 2.454 218 K HA 0.883 5.203 4.320 0.000 0.000 0.279 218 K C -0.651 175.721 176.600 -0.381 0.000 1.020 218 K CA -1.216 54.899 56.287 -0.286 0.000 0.850 218 K CB 1.104 33.440 32.500 -0.274 0.000 1.529 218 K HN 0.772 nan 8.250 nan 0.000 0.390 219 G N -0.318 108.225 108.800 -0.429 0.000 2.623 219 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 219 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 219 G C -2.095 172.488 174.900 -0.529 0.000 1.437 219 G CA -0.721 44.035 45.100 -0.574 0.000 0.798 219 G HN 0.313 nan 8.290 nan 0.000 0.488 220 Y N -0.496 119.510 120.300 -0.489 0.000 2.419 220 Y HA 0.784 5.334 4.550 0.000 0.000 0.328 220 Y C 0.884 176.451 175.900 -0.556 0.000 1.162 220 Y CA -0.813 56.982 58.100 -0.509 0.000 1.174 220 Y CB 2.136 40.220 38.460 -0.626 0.000 1.228 220 Y HN 0.805 nan 8.280 nan 0.000 0.473 221 G N 1.445 110.382 108.800 0.228 0.000 2.690 221 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 221 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 221 G C -1.493 173.865 174.900 0.764 0.000 1.403 221 G CA -0.975 44.468 45.100 0.572 0.000 0.864 221 G HN 0.390 nan 8.290 nan 0.000 0.480 222 I N 0.926 121.818 120.570 0.536 0.000 2.575 222 I HA 0.462 4.632 4.170 0.000 0.000 0.285 222 I C 0.768 176.931 176.117 0.077 0.000 1.085 222 I CA -0.364 61.068 61.300 0.220 0.000 1.403 222 I CB 0.890 38.937 38.000 0.080 0.000 1.409 222 I HN 0.564 nan 8.210 nan 0.000 0.557 223 A N 5.363 128.120 122.820 -0.104 0.000 2.355 223 A HA 0.885 5.205 4.320 0.000 0.000 0.324 223 A C -0.129 177.307 177.584 -0.245 0.000 1.117 223 A CA -0.374 51.454 52.037 -0.349 0.000 0.785 223 A CB 1.420 20.074 19.000 -0.577 0.000 1.254 223 A HN 0.804 nan 8.150 nan 0.000 0.453 224 T N -0.245 114.153 114.554 -0.259 0.000 2.883 224 T HA 0.736 5.086 4.350 0.000 0.000 0.301 224 T C -3.245 171.326 174.700 -0.214 0.000 1.158 224 T CA -1.863 60.119 62.100 -0.196 0.000 1.007 224 T CB 1.469 70.255 68.868 -0.136 0.000 1.186 224 T HN 0.323 nan 8.240 nan 0.000 0.499 225 P HA 0.259 nan 4.420 nan 0.000 0.271 225 P C -0.507 176.702 177.300 -0.152 0.000 1.218 225 P CA -0.571 62.417 63.100 -0.187 0.000 0.780 225 P CB 0.374 31.979 31.700 -0.157 0.000 0.901 226 K N 1.780 122.090 120.400 -0.151 0.000 2.447 226 K HA 0.285 4.605 4.320 0.000 0.000 0.281 226 K C 1.189 177.737 176.600 -0.086 0.000 1.031 226 K CA 0.942 57.162 56.287 -0.111 0.000 1.019 226 K CB -0.393 32.044 32.500 -0.105 0.000 0.918 226 K HN 0.863 nan 8.250 nan 0.000 0.476 227 G N 1.599 110.358 108.800 -0.068 0.000 2.176 227 G HA2 -0.275 3.685 3.960 0.000 0.000 0.232 227 G HA3 -0.275 3.685 3.960 0.000 0.000 0.232 227 G C 0.222 175.090 174.900 -0.054 0.000 0.986 227 G CA 0.206 45.274 45.100 -0.053 0.000 0.643 227 G HN 0.623 nan 8.290 nan 0.000 0.522 228 S N 0.550 116.209 115.700 -0.067 0.000 2.568 228 S HA 0.434 4.904 4.470 0.000 0.000 0.282 228 S C 1.985 176.556 174.600 -0.050 0.000 1.338 228 S CA 1.049 59.208 58.200 -0.068 0.000 1.045 228 S CB 0.959 64.106 63.200 -0.087 0.000 0.873 228 S HN 1.611 nan 8.310 nan 0.000 0.516 229 S N 3.646 119.317 115.700 -0.047 0.000 2.515 229 S HA 0.006 4.476 4.470 0.000 0.000 0.231 229 S C 0.905 175.494 174.600 -0.018 0.000 0.987 229 S CA 0.475 58.658 58.200 -0.029 0.000 0.936 229 S CB -0.505 62.679 63.200 -0.027 0.000 0.766 229 S HN 0.678 nan 8.310 nan 0.000 0.528 230 L N 0.992 122.197 121.223 -0.030 0.000 2.857 230 L HA 0.514 4.854 4.340 0.000 0.000 0.249 230 L C 2.189 179.057 176.870 -0.004 0.000 1.172 230 L CA 0.321 55.158 54.840 -0.005 0.000 0.980 230 L CB -0.472 41.580 42.059 -0.012 0.000 1.299 230 L HN 0.285 nan 8.230 nan 0.000 0.535 231 G N 0.734 109.522 108.800 -0.020 0.000 2.545 231 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 231 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 231 G C 1.466 176.368 174.900 0.003 0.000 1.218 231 G CA 1.053 46.142 45.100 -0.019 0.000 0.787 231 G HN 0.388 nan 8.290 nan 0.000 0.571 232 N N 1.429 120.133 118.700 0.007 0.000 2.043 232 N HA -0.129 4.611 4.740 0.000 0.000 0.193 232 N C 2.576 178.101 175.510 0.025 0.000 1.037 232 N CA 1.520 54.579 53.050 0.016 0.000 0.851 232 N CB -0.861 37.634 38.487 0.014 0.000 1.027 232 N HN 0.328 nan 8.380 nan 0.000 0.422 233 A N 1.268 124.107 122.820 0.032 0.000 1.903 233 A HA -0.172 4.148 4.320 0.000 0.000 0.219 233 A C 2.626 180.240 177.584 0.051 0.000 1.191 233 A CA 1.985 54.052 52.037 0.050 0.000 0.638 233 A CB -1.056 17.988 19.000 0.072 0.000 0.823 233 A HN 0.131 nan 8.150 nan 0.000 0.451 234 V N 0.667 120.613 119.914 0.053 0.000 2.237 234 V HA -0.307 3.813 4.120 0.000 0.000 0.245 234 V C 2.456 178.564 176.094 0.025 0.000 1.046 234 V CA 2.504 64.830 62.300 0.045 0.000 1.007 234 V CB -1.207 30.640 31.823 0.039 0.000 0.638 234 V HN 0.830 nan 8.190 nan 0.000 0.445 235 N N 0.529 119.249 118.700 0.033 0.000 2.021 235 N HA -0.236 4.504 4.740 0.000 0.000 0.198 235 N C 1.658 177.182 175.510 0.024 0.000 1.041 235 N CA 2.238 55.311 53.050 0.039 0.000 0.862 235 N CB -0.486 38.023 38.487 0.038 0.000 1.048 235 N HN 0.446 nan 8.380 nan 0.000 0.427 236 L N -0.531 120.702 121.223 0.017 0.000 2.187 236 L HA -0.122 4.218 4.340 0.000 0.000 0.213 236 L C 2.443 179.300 176.870 -0.023 0.000 1.100 236 L CA 1.081 55.926 54.840 0.008 0.000 0.765 236 L CB -0.675 41.395 42.059 0.020 0.000 0.904 236 L HN 0.338 nan 8.230 nan 0.000 0.437 237 A N -0.223 122.569 122.820 -0.047 0.000 1.898 237 A HA -0.121 4.199 4.320 0.000 0.000 0.216 237 A C 2.326 179.798 177.584 -0.186 0.000 1.181 237 A CA 1.556 53.494 52.037 -0.165 0.000 0.620 237 A CB -0.650 18.259 19.000 -0.152 0.000 0.819 237 A HN 0.185 nan 8.150 nan 0.000 0.442 238 V N 0.310 120.179 119.914 -0.076 0.000 2.261 238 V HA -0.267 3.853 4.120 0.000 0.000 0.246 238 V C 2.575 178.666 176.094 -0.006 0.000 1.047 238 V CA 2.000 64.289 62.300 -0.018 0.000 1.015 238 V CB -0.899 30.970 31.823 0.077 0.000 0.642 238 V HN 0.570 nan 8.190 nan 0.000 0.446 239 L N -0.157 121.067 121.223 0.001 0.000 2.042 239 L HA -0.229 4.111 4.340 0.000 0.000 0.210 239 L C 2.604 179.469 176.870 -0.008 0.000 1.076 239 L CA 2.040 56.884 54.840 0.007 0.000 0.749 239 L CB -0.691 41.375 42.059 0.011 0.000 0.893 239 L HN 0.325 nan 8.230 nan 0.000 0.432 240 K N 0.759 121.137 120.400 -0.036 0.000 2.026 240 K HA -0.166 4.154 4.320 0.000 0.000 0.208 240 K C 2.187 178.760 176.600 -0.045 0.000 1.048 240 K CA 1.258 57.527 56.287 -0.031 0.000 0.929 240 K CB -0.096 32.382 32.500 -0.036 0.000 0.713 240 K HN 0.214 nan 8.250 nan 0.000 0.439 241 L N 1.103 122.254 121.223 -0.120 0.000 2.079 241 L HA -0.223 4.117 4.340 0.000 0.000 0.210 241 L C 2.358 179.227 176.870 -0.002 0.000 1.081 241 L CA 1.271 56.058 54.840 -0.088 0.000 0.752 241 L CB -0.581 41.395 42.059 -0.139 0.000 0.896 241 L HN 0.349 nan 8.230 nan 0.000 0.433 242 N N 0.369 119.078 118.700 0.016 0.000 2.171 242 N HA -0.179 4.561 4.740 0.000 0.000 0.184 242 N C 1.691 177.221 175.510 0.033 0.000 1.021 242 N CA 1.260 54.336 53.050 0.043 0.000 0.854 242 N CB 0.065 38.581 38.487 0.048 0.000 0.994 242 N HN 0.276 nan 8.380 nan 0.000 0.426 243 E N -0.460 119.754 120.200 0.023 0.000 2.338 243 E HA -0.106 4.244 4.350 0.000 0.000 0.197 243 E C 1.333 177.951 176.600 0.029 0.000 1.007 243 E CA 0.573 56.988 56.400 0.024 0.000 0.849 243 E CB 0.040 29.752 29.700 0.020 0.000 0.774 243 E HN 0.559 nan 8.360 nan 0.000 0.506 244 Q N -1.097 118.723 119.800 0.034 0.000 2.356 244 Q HA 0.098 4.438 4.340 0.000 0.000 0.205 244 Q C 1.081 177.108 176.000 0.044 0.000 0.901 244 Q CA 0.401 56.229 55.803 0.042 0.000 0.938 244 Q CB 1.092 29.864 28.738 0.056 0.000 1.081 244 Q HN 0.361 nan 8.270 nan 0.000 0.517 245 G N 1.288 110.115 108.800 0.046 0.000 2.179 245 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 245 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 245 G C 0.606 175.549 174.900 0.072 0.000 0.977 245 G CA 0.481 45.615 45.100 0.056 0.000 0.641 245 G HN 0.409 nan 8.290 nan 0.000 0.533 246 L N 0.192 121.454 121.223 0.066 0.000 2.191 246 L HA 0.155 4.495 4.340 0.000 0.000 0.212 246 L C 2.753 179.684 176.870 0.101 0.000 1.103 246 L CA 1.834 56.717 54.840 0.072 0.000 0.769 246 L CB -0.186 41.903 42.059 0.051 0.000 0.908 246 L HN 0.434 nan 8.230 nan 0.000 0.438 247 L N -0.737 120.558 121.223 0.120 0.000 2.005 247 L HA -0.207 4.133 4.340 0.000 0.000 0.207 247 L C 2.158 179.194 176.870 0.277 0.000 1.072 247 L CA 1.391 56.358 54.840 0.212 0.000 0.744 247 L CB -0.827 41.367 42.059 0.226 0.000 0.895 247 L HN 0.258 nan 8.230 nan 0.000 0.433 248 D N -0.065 120.448 120.400 0.189 0.000 2.178 248 D HA -0.172 4.468 4.640 0.000 0.000 0.201 248 D C 2.090 178.510 176.300 0.200 0.000 0.980 248 D CA 0.952 55.055 54.000 0.173 0.000 0.842 248 D CB 0.016 40.880 40.800 0.107 0.000 0.948 248 D HN 0.180 nan 8.370 nan 0.000 0.472 249 K N 0.345 120.849 120.400 0.173 0.000 1.985 249 K HA -0.090 4.230 4.320 0.000 0.000 0.210 249 K C 2.218 178.958 176.600 0.233 0.000 1.047 249 K CA 0.774 57.157 56.287 0.159 0.000 0.932 249 K CB -0.234 32.334 32.500 0.114 0.000 0.716 249 K HN 0.099 nan 8.250 nan 0.000 0.439 250 L N 0.898 122.293 121.223 0.288 0.000 2.042 250 L HA -0.237 4.103 4.340 0.000 0.000 0.210 250 L C 2.613 179.969 176.870 0.810 0.000 1.076 250 L CA 1.380 56.496 54.840 0.459 0.000 0.749 250 L CB -0.484 41.701 42.059 0.209 0.000 0.893 250 L HN 0.233 nan 8.230 nan 0.000 0.432 251 K N 1.006 121.862 120.400 0.759 0.000 1.985 251 K HA -0.242 4.078 4.320 0.000 0.000 0.210 251 K C 1.763 178.675 176.600 0.519 0.000 1.047 251 K CA 2.155 58.776 56.287 0.557 0.000 0.932 251 K CB -0.483 32.120 32.500 0.172 0.000 0.716 251 K HN 0.107 nan 8.250 nan 0.000 0.439 252 N N 0.272 119.199 118.700 0.379 0.000 2.149 252 N HA -0.202 4.538 4.740 0.000 0.000 0.188 252 N C 1.613 177.323 175.510 0.334 0.000 1.019 252 N CA 1.696 54.980 53.050 0.390 0.000 0.857 252 N CB -0.098 38.556 38.487 0.278 0.000 0.997 252 N HN 0.362 nan 8.380 nan 0.000 0.426 253 K N -0.481 120.066 120.400 0.246 0.000 1.965 253 K HA -0.162 4.158 4.320 0.000 0.000 0.214 253 K C 1.517 178.076 176.600 -0.069 0.000 1.046 253 K CA 1.651 57.951 56.287 0.022 0.000 0.944 253 K CB -0.484 31.946 32.500 -0.117 0.000 0.726 253 K HN 0.280 nan 8.250 nan 0.000 0.441 254 W N -0.446 120.983 121.300 0.214 0.000 2.538 254 W HA -0.107 4.553 4.660 0.000 0.000 0.254 254 W C 1.859 178.284 176.519 -0.158 0.000 1.249 254 W CA -0.122 57.237 57.345 0.023 0.000 1.253 254 W CB 0.027 29.475 29.460 -0.020 0.000 1.130 254 W HN 0.347 nan 8.180 nan 0.000 0.618 255 W N -2.878 118.436 121.300 0.023 0.000 2.850 255 W HA 0.008 4.668 4.660 0.000 0.000 0.260 255 W C 1.326 177.564 176.519 -0.468 0.000 1.129 255 W CA 0.714 57.905 57.345 -0.256 0.000 1.587 255 W CB -0.744 28.414 29.460 -0.504 0.000 1.041 255 W HN -0.112 nan 8.180 nan 0.000 0.614 256 Y N 0.173 120.647 120.300 0.291 0.000 2.558 256 Y HA 0.027 4.577 4.550 -0.000 0.000 0.273 256 Y C 1.924 177.867 175.900 0.072 0.000 1.100 256 Y CA 0.369 58.562 58.100 0.156 0.000 1.276 256 Y CB -0.845 37.696 38.460 0.135 0.000 1.196 256 Y HN -0.247 nan 8.280 nan 0.000 0.527 257 D N 0.768 121.262 120.400 0.157 0.000 2.097 257 D HA -0.125 4.515 4.640 0.000 0.000 0.195 257 D C 1.120 177.415 176.300 -0.008 0.000 0.989 257 D CA 1.537 55.563 54.000 0.045 0.000 0.827 257 D CB -0.129 40.648 40.800 -0.038 0.000 0.966 257 D HN 0.220 nan 8.370 nan 0.000 0.456 258 K N 0.377 120.747 120.400 -0.049 0.000 2.520 258 K HA 0.241 4.561 4.320 0.000 0.000 0.205 258 K C 0.601 177.193 176.600 -0.013 0.000 1.035 258 K CA -0.236 56.017 56.287 -0.057 0.000 1.188 258 K CB 0.845 33.278 32.500 -0.112 0.000 0.894 258 K HN -0.016 nan 8.250 nan 0.000 0.497 259 G N 1.373 110.185 108.800 0.020 0.000 2.354 259 G HA2 -0.024 3.936 3.960 0.000 0.000 0.266 259 G HA3 -0.024 3.936 3.960 0.000 0.000 0.266 259 G C 0.152 175.062 174.900 0.017 0.000 1.242 259 G CA -0.364 44.750 45.100 0.023 0.000 0.923 259 G HN 0.271 nan 8.290 nan 0.000 0.476 260 E N 0.931 121.124 120.200 -0.012 0.000 2.502 260 E HA 0.018 4.368 4.350 0.000 0.000 0.194 260 E C 0.694 177.296 176.600 0.004 0.000 1.062 260 E CA -0.121 56.275 56.400 -0.007 0.000 0.867 260 E CB 0.127 29.814 29.700 -0.022 0.000 0.888 260 E HN 0.436 nan 8.360 nan 0.000 0.510 261 c N 0.000 118.610 118.600 0.016 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.343 56.329 0.024 0.000 1.963 261 c CB 0.000 42.526 42.510 0.027 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568