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 1el8_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI 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 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 2 T N 2.069 116.649 114.554 0.042 0.000 2.824 2 T HA 0.529 4.879 4.350 0.001 0.000 0.282 2 T C -1.041 173.744 174.700 0.142 0.000 0.993 2 T CA -0.302 61.852 62.100 0.092 0.000 0.967 2 T CB 1.464 70.454 68.868 0.204 0.000 0.960 2 T HN 0.299 nan 8.240 nan 0.000 0.441 3 H N 1.660 120.661 119.070 -0.114 0.000 2.472 3 H HA 0.675 5.231 4.556 0.001 0.000 0.335 3 H C -1.247 173.891 175.328 -0.316 0.000 1.136 3 H CA -0.393 55.610 56.048 -0.075 0.000 1.264 3 H CB 0.486 30.213 29.762 -0.058 0.000 1.486 3 H HN 0.460 nan 8.280 nan 0.000 0.517 4 F N 1.284 120.977 119.950 -0.428 0.000 2.620 4 F HA 0.172 4.699 4.527 0.001 0.000 0.320 4 F C 0.929 176.524 175.800 -0.342 0.000 1.069 4 F CA -0.737 57.120 58.000 -0.238 0.000 0.953 4 F CB 1.846 40.758 39.000 -0.148 0.000 1.322 4 F HN 0.558 nan 8.300 nan 0.000 0.479 5 D N 0.176 120.618 120.400 0.070 0.000 2.103 5 D HA 0.059 4.699 4.640 0.001 0.000 0.199 5 D C -0.108 176.206 176.300 0.024 0.000 0.978 5 D CA 1.572 55.599 54.000 0.044 0.000 0.829 5 D CB 0.338 41.175 40.800 0.063 0.000 0.981 5 D HN 0.015 nan 8.370 nan 0.000 0.464 6 V N 0.956 120.896 119.914 0.045 0.000 2.760 6 V HA 0.369 4.489 4.120 0.001 0.000 0.309 6 V C -0.408 175.659 176.094 -0.045 0.000 1.077 6 V CA -0.741 61.560 62.300 0.001 0.000 0.910 6 V CB 2.894 34.711 31.823 -0.010 0.000 1.008 6 V HN -0.107 nan 8.190 nan 0.000 0.424 7 I N 3.812 124.345 120.570 -0.063 0.000 2.378 7 I HA 0.502 4.673 4.170 0.001 0.000 0.291 7 I C -0.730 175.336 176.117 -0.084 0.000 0.992 7 I CA -0.854 60.369 61.300 -0.128 0.000 1.154 7 I CB 2.108 40.057 38.000 -0.085 0.000 1.315 7 I HN 0.285 nan 8.210 nan 0.000 0.448 8 V N 7.408 127.253 119.914 -0.116 0.000 2.347 8 V HA 0.289 4.410 4.120 0.001 0.000 0.280 8 V C -0.013 176.046 176.094 -0.059 0.000 1.021 8 V CA -0.659 61.600 62.300 -0.069 0.000 0.847 8 V CB 1.742 33.518 31.823 -0.079 0.000 0.990 8 V HN 0.367 nan 8.190 nan 0.000 0.444 9 V N 4.373 124.293 119.914 0.009 0.000 2.333 9 V HA 0.803 4.923 4.120 0.001 0.000 0.274 9 V C 0.650 176.771 176.094 0.044 0.000 1.028 9 V CA 0.362 62.684 62.300 0.037 0.000 0.851 9 V CB 0.804 32.734 31.823 0.178 0.000 1.000 9 V HN 1.237 nan 8.190 nan 0.000 0.456 10 G N 4.490 113.292 108.800 0.003 0.000 2.826 10 G HA2 0.185 4.146 3.960 0.001 0.000 0.623 10 G HA3 0.185 4.146 3.960 0.001 0.000 0.623 10 G C -0.119 174.802 174.900 0.036 0.000 1.127 10 G CA -0.315 44.808 45.100 0.038 0.000 1.165 10 G HN 1.426 nan 8.290 nan 0.000 0.504 11 A N 1.569 124.405 122.820 0.027 0.000 3.260 11 A HA 0.781 5.101 4.320 0.001 0.000 0.268 11 A C 1.345 178.956 177.584 0.045 0.000 1.491 11 A CA 1.102 53.147 52.037 0.013 0.000 1.181 11 A CB -0.184 18.803 19.000 -0.021 0.000 1.137 11 A HN 1.907 nan 8.150 nan 0.000 0.642 12 G N -0.395 108.451 108.800 0.077 0.000 2.945 12 G HA2 0.373 4.333 3.960 0.001 0.000 0.156 12 G HA3 0.373 4.333 3.960 0.001 0.000 0.156 12 G C 1.187 176.089 174.900 0.004 0.000 1.375 12 G CA 0.579 45.722 45.100 0.072 0.000 1.039 12 G HN 0.330 nan 8.290 nan 0.000 0.586 13 S N 0.157 115.901 115.700 0.074 0.000 2.368 13 S HA -0.200 4.270 4.470 0.001 0.000 0.226 13 S C 2.414 176.940 174.600 -0.123 0.000 1.044 13 S CA 2.006 60.238 58.200 0.054 0.000 1.062 13 S CB -0.305 62.966 63.200 0.119 0.000 0.931 13 S HN 0.356 nan 8.310 nan 0.000 0.440 14 M N 0.892 120.382 119.600 -0.182 0.000 2.248 14 M HA 0.148 4.628 4.480 0.001 0.000 0.265 14 M C 2.597 178.810 176.300 -0.145 0.000 1.079 14 M CA 1.399 56.559 55.300 -0.234 0.000 1.150 14 M CB -2.199 30.233 32.600 -0.281 0.000 1.366 14 M HN 0.431 nan 8.290 nan 0.000 0.433 15 G N 0.306 109.060 108.800 -0.076 0.000 2.421 15 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 15 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 15 G C 1.589 176.441 174.900 -0.080 0.000 1.171 15 G CA 0.958 46.022 45.100 -0.060 0.000 0.775 15 G HN 0.305 nan 8.290 nan 0.000 0.543 16 M N 1.407 120.969 119.600 -0.062 0.000 2.159 16 M HA 0.183 4.664 4.480 0.001 0.000 0.263 16 M C 2.684 178.887 176.300 -0.162 0.000 1.063 16 M CA 1.355 56.626 55.300 -0.048 0.000 1.110 16 M CB -0.459 32.153 32.600 0.021 0.000 1.374 16 M HN 0.254 nan 8.290 nan 0.000 0.411 17 A N -0.508 122.128 122.820 -0.307 0.000 1.877 17 A HA -0.011 4.310 4.320 0.001 0.000 0.216 17 A C 2.348 179.677 177.584 -0.425 0.000 1.186 17 A CA 2.092 53.681 52.037 -0.746 0.000 0.620 17 A CB -1.399 17.259 19.000 -0.571 0.000 0.822 17 A HN 0.579 nan 8.150 nan 0.000 0.443 18 A N -0.562 122.110 122.820 -0.247 0.000 1.902 18 A HA 0.127 4.448 4.320 0.001 0.000 0.217 18 A C 2.410 179.919 177.584 -0.124 0.000 1.181 18 A CA 1.917 53.857 52.037 -0.162 0.000 0.623 18 A CB -1.371 17.558 19.000 -0.118 0.000 0.818 18 A HN 0.751 nan 8.150 nan 0.000 0.443 19 G N -1.622 107.117 108.800 -0.103 0.000 2.422 19 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 19 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 19 G C 1.535 176.411 174.900 -0.041 0.000 1.146 19 G CA 1.260 46.320 45.100 -0.067 0.000 0.769 19 G HN 0.672 nan 8.290 nan 0.000 0.547 20 Y N 0.900 121.087 120.300 -0.188 0.000 2.163 20 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 20 Y C 2.953 178.775 175.900 -0.130 0.000 1.136 20 Y CA 2.051 60.065 58.100 -0.143 0.000 1.147 20 Y CB -0.082 38.246 38.460 -0.219 0.000 0.987 20 Y HN 0.126 nan 8.280 nan 0.000 0.509 21 Q N 0.608 120.263 119.800 -0.242 0.000 2.084 21 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 21 Q C 2.431 178.290 176.000 -0.236 0.000 0.978 21 Q CA 1.922 57.551 55.803 -0.291 0.000 0.844 21 Q CB -0.522 28.130 28.738 -0.143 0.000 0.898 21 Q HN 0.588 nan 8.270 nan 0.000 0.426 22 L N -0.033 121.094 121.223 -0.159 0.000 2.027 22 L HA -0.151 4.190 4.340 0.001 0.000 0.206 22 L C 2.518 179.323 176.870 -0.108 0.000 1.074 22 L CA 1.129 55.904 54.840 -0.108 0.000 0.745 22 L CB -0.688 41.328 42.059 -0.072 0.000 0.898 22 L HN 0.119 nan 8.230 nan 0.000 0.433 23 A N 0.078 122.828 122.820 -0.117 0.000 1.933 23 A HA -0.272 4.049 4.320 0.001 0.000 0.218 23 A C 2.350 179.859 177.584 -0.125 0.000 1.175 23 A CA 2.001 53.986 52.037 -0.087 0.000 0.628 23 A CB -0.500 18.468 19.000 -0.055 0.000 0.814 23 A HN 0.334 nan 8.150 nan 0.000 0.444 24 K N -0.417 119.839 120.400 -0.241 0.000 2.281 24 K HA -0.142 4.179 4.320 0.001 0.000 0.203 24 K C 1.465 177.979 176.600 -0.142 0.000 1.046 24 K CA 1.473 57.614 56.287 -0.244 0.000 0.938 24 K CB -0.119 32.113 32.500 -0.447 0.000 0.737 24 K HN 0.630 nan 8.250 nan 0.000 0.458 25 Q N -0.914 118.814 119.800 -0.120 0.000 2.222 25 Q HA 0.133 4.474 4.340 0.001 0.000 0.206 25 Q C 0.355 176.328 176.000 -0.045 0.000 0.877 25 Q CA 0.312 56.071 55.803 -0.074 0.000 0.958 25 Q CB 1.012 29.709 28.738 -0.067 0.000 1.075 25 Q HN 0.533 nan 8.270 nan 0.000 0.483 26 G N 0.633 109.409 108.800 -0.041 0.000 2.153 26 G HA2 -0.260 3.700 3.960 0.001 0.000 0.252 26 G HA3 -0.260 3.700 3.960 0.001 0.000 0.252 26 G C 0.145 175.041 174.900 -0.006 0.000 0.994 26 G CA 0.051 45.140 45.100 -0.018 0.000 0.698 26 G HN 0.270 nan 8.290 nan 0.000 0.521 27 V N 1.099 121.006 119.914 -0.012 0.000 2.455 27 V HA 0.247 4.367 4.120 0.001 0.000 0.273 27 V C 1.153 177.266 176.094 0.033 0.000 1.045 27 V CA -0.263 62.040 62.300 0.006 0.000 0.976 27 V CB 1.522 33.341 31.823 -0.008 0.000 0.993 27 V HN 0.382 nan 8.190 nan 0.000 0.475 28 K N 4.068 124.505 120.400 0.062 0.000 2.307 28 K HA 0.129 4.450 4.320 0.001 0.000 0.285 28 K C -0.184 176.548 176.600 0.219 0.000 1.073 28 K CA 0.160 56.523 56.287 0.128 0.000 0.996 28 K CB -0.023 32.531 32.500 0.090 0.000 0.994 28 K HN 0.787 nan 8.250 nan 0.000 0.452 29 T N 4.747 119.404 114.554 0.172 0.000 2.829 29 T HA 0.344 4.694 4.350 0.001 0.000 0.280 29 T C -1.040 173.564 174.700 -0.160 0.000 0.999 29 T CA -0.759 61.366 62.100 0.041 0.000 0.983 29 T CB 1.245 70.095 68.868 -0.029 0.000 0.968 29 T HN 0.450 nan 8.240 nan 0.000 0.446 30 L N 3.929 124.835 121.223 -0.530 0.000 2.333 30 L HA 0.689 5.029 4.340 0.001 0.000 0.280 30 L C -1.693 174.886 176.870 -0.484 0.000 1.004 30 L CA -0.600 53.706 54.840 -0.890 0.000 0.820 30 L CB 0.801 41.801 42.059 -1.765 0.000 1.247 30 L HN 0.545 nan 8.230 nan 0.000 0.416 31 L N 6.047 127.057 121.223 -0.356 0.000 2.305 31 L HA 0.647 4.988 4.340 0.001 0.000 0.284 31 L C -0.728 175.993 176.870 -0.247 0.000 1.013 31 L CA -0.477 54.223 54.840 -0.235 0.000 0.819 31 L CB 1.918 43.890 42.059 -0.146 0.000 1.227 31 L HN 0.338 nan 8.230 nan 0.000 0.417 32 V N 1.818 121.599 119.914 -0.222 0.000 2.459 32 V HA 0.511 4.632 4.120 0.001 0.000 0.295 32 V C -0.801 175.194 176.094 -0.165 0.000 1.029 32 V CA -0.516 61.652 62.300 -0.220 0.000 0.874 32 V CB 1.908 33.590 31.823 -0.235 0.000 0.985 32 V HN 0.701 nan 8.190 nan 0.000 0.438 33 D N 2.210 122.498 120.400 -0.187 0.000 2.738 33 D HA 0.678 5.318 4.640 0.001 0.000 0.237 33 D C 0.670 176.766 176.300 -0.340 0.000 1.123 33 D CA -0.124 53.758 54.000 -0.196 0.000 0.856 33 D CB 2.344 43.080 40.800 -0.107 0.000 1.552 33 D HN 0.561 nan 8.370 nan 0.000 0.480 34 A N 2.120 124.639 122.820 -0.501 0.000 2.121 34 A HA 0.115 4.435 4.320 0.001 0.000 0.218 34 A C 0.140 176.967 177.584 -1.262 0.000 1.154 34 A CA 1.120 52.630 52.037 -0.879 0.000 0.679 34 A CB -0.323 17.967 19.000 -1.183 0.000 0.795 34 A HN 0.450 nan 8.150 nan 0.000 0.458 35 F N -2.158 117.537 119.950 -0.424 0.000 3.233 35 F HA 0.507 5.034 4.527 0.000 0.000 0.324 35 F C -0.392 175.024 175.800 -0.640 0.000 1.443 35 F CA -1.163 56.511 58.000 -0.543 0.000 1.043 35 F CB 0.420 38.932 39.000 -0.813 0.000 1.662 35 F HN -0.120 nan 8.300 nan 0.000 0.447 36 D N 0.917 121.200 120.400 -0.194 0.000 2.378 36 D HA 0.379 5.020 4.640 0.001 0.000 0.265 36 D C -2.886 173.516 176.300 0.170 0.000 1.229 36 D CA -2.268 51.658 54.000 -0.124 0.000 0.914 36 D CB 0.828 41.544 40.800 -0.140 0.000 1.140 36 D HN -0.090 nan 8.370 nan 0.000 0.516 37 P HA 0.213 nan 4.420 nan 0.000 0.268 37 P C -2.489 174.842 177.300 0.052 0.000 1.205 37 P CA -1.019 62.206 63.100 0.208 0.000 0.771 37 P CB 0.163 31.930 31.700 0.112 0.000 0.858 38 P HA 0.183 nan 4.420 nan 0.000 0.279 38 P C -0.907 176.495 177.300 0.170 0.000 1.239 38 P CA 0.080 63.184 63.100 0.007 0.000 0.789 38 P CB 0.655 32.309 31.700 -0.077 0.000 0.933 39 H N -1.828 117.440 119.070 0.331 0.000 2.960 39 H HA 0.610 5.166 4.556 0.001 0.000 0.303 39 H C 0.386 175.599 175.328 -0.191 0.000 1.412 39 H CA -0.678 55.395 56.048 0.041 0.000 1.227 39 H CB 0.192 29.958 29.762 0.007 0.000 1.912 39 H HN 0.276 nan 8.280 nan 0.000 0.583 40 T N -2.983 111.435 114.554 -0.226 0.000 3.176 40 T HA 0.249 4.600 4.350 0.001 0.000 0.263 40 T C -0.041 174.215 174.700 -0.740 0.000 1.021 40 T CA -0.132 61.441 62.100 -0.878 0.000 0.905 40 T CB -1.008 67.504 68.868 -0.593 0.000 1.057 40 T HN 0.656 nan 8.240 nan 0.000 0.558 41 N N 0.143 118.733 118.700 -0.184 0.000 2.282 41 N HA 0.315 5.056 4.740 0.001 0.000 0.185 41 N C 1.298 176.961 175.510 0.255 0.000 1.099 41 N CA -0.094 52.890 53.050 -0.111 0.000 0.878 41 N CB 0.551 38.620 38.487 -0.697 0.000 0.993 41 N HN 0.495 nan 8.380 nan 0.000 0.481 42 G N -0.353 108.584 108.800 0.228 0.000 3.075 42 G HA2 0.189 4.150 3.960 0.001 0.000 0.156 42 G HA3 0.189 4.150 3.960 0.001 0.000 0.156 42 G C 0.191 175.179 174.900 0.146 0.000 1.403 42 G CA -0.266 45.015 45.100 0.301 0.000 1.033 42 G HN 0.066 nan 8.290 nan 0.000 0.589 43 S N -0.059 115.674 115.700 0.055 0.000 2.663 43 S HA 0.173 4.643 4.470 0.001 0.000 0.243 43 S C 0.763 175.384 174.600 0.036 0.000 1.009 43 S CA -0.275 57.978 58.200 0.089 0.000 0.988 43 S CB -0.146 63.163 63.200 0.181 0.000 0.896 43 S HN 0.732 nan 8.310 nan 0.000 0.502 44 H N 0.215 119.340 119.070 0.092 0.000 2.784 44 H HA 0.272 4.828 4.556 0.001 0.000 0.273 44 H C 0.417 175.664 175.328 -0.136 0.000 1.112 44 H CA -0.440 55.562 56.048 -0.078 0.000 1.162 44 H CB -0.016 29.719 29.762 -0.044 0.000 1.586 44 H HN 0.473 nan 8.280 nan 0.000 0.548 45 H N 0.002 118.974 119.070 -0.163 0.000 2.523 45 H HA 0.440 4.996 4.556 0.001 0.000 0.317 45 H C 0.979 176.262 175.328 -0.074 0.000 1.511 45 H CA -0.072 55.920 56.048 -0.093 0.000 1.499 45 H CB 0.611 30.318 29.762 -0.093 0.000 1.742 45 H HN 0.219 nan 8.280 nan 0.000 0.750 46 G N -0.417 108.363 108.800 -0.033 0.000 2.144 46 G HA2 -0.311 3.650 3.960 0.001 0.000 0.218 46 G HA3 -0.311 3.650 3.960 0.001 0.000 0.218 46 G C 0.253 175.147 174.900 -0.009 0.000 0.988 46 G CA 1.135 46.215 45.100 -0.032 0.000 0.659 46 G HN 0.949 nan 8.290 nan 0.000 0.522 47 D N -1.437 118.938 120.400 -0.041 0.000 3.737 47 D HA -0.227 4.413 4.640 0.001 0.000 0.202 47 D C 1.057 177.244 176.300 -0.188 0.000 1.425 47 D CA 3.988 57.958 54.000 -0.051 0.000 2.310 47 D CB -1.395 39.441 40.800 0.061 0.000 1.268 47 D HN 1.600 nan 8.370 nan 0.000 0.410 48 T N -1.526 112.806 114.554 -0.369 0.000 2.912 48 T HA 0.852 5.202 4.350 0.001 0.000 0.288 48 T C -0.418 173.957 174.700 -0.540 0.000 1.030 48 T CA -0.979 60.747 62.100 -0.624 0.000 1.020 48 T CB 2.508 70.817 68.868 -0.932 0.000 1.056 48 T HN 0.212 nan 8.240 nan 0.000 0.480 49 R N 1.197 121.523 120.500 -0.291 0.000 2.604 49 R HA 0.480 4.821 4.340 0.001 0.000 0.281 49 R C -0.958 175.438 176.300 0.160 0.000 1.020 49 R CA -0.706 55.390 56.100 -0.006 0.000 0.899 49 R CB 2.150 32.335 30.300 -0.191 0.000 1.205 49 R HN 0.739 nan 8.270 nan 0.000 0.450 50 I N 3.157 123.810 120.570 0.137 0.000 2.474 50 I HA 0.337 4.507 4.170 0.001 0.000 0.287 50 I C 0.548 176.636 176.117 -0.048 0.000 1.048 50 I CA -0.337 60.935 61.300 -0.046 0.000 1.383 50 I CB 1.035 38.866 38.000 -0.282 0.000 1.412 50 I HN 0.414 nan 8.210 nan 0.000 0.531 51 I N 6.674 127.218 120.570 -0.044 0.000 2.406 51 I HA 0.481 4.651 4.170 0.001 0.000 0.290 51 I C -0.689 175.360 176.117 -0.114 0.000 0.999 51 I CA -0.470 60.793 61.300 -0.062 0.000 1.124 51 I CB 0.814 38.791 38.000 -0.039 0.000 1.289 51 I HN 0.610 nan 8.210 nan 0.000 0.441 52 R N 4.776 125.229 120.500 -0.078 0.000 2.854 52 R HA 0.516 4.856 4.340 0.001 0.000 0.271 52 R C -0.403 175.898 176.300 0.001 0.000 0.996 52 R CA -0.541 55.495 56.100 -0.107 0.000 0.961 52 R CB 1.899 32.232 30.300 0.055 0.000 1.182 52 R HN 0.740 nan 8.270 nan 0.000 0.479 53 H N 0.023 119.143 119.070 0.084 0.000 2.338 53 H HA 0.282 4.838 4.556 0.000 0.000 0.291 53 H C 0.131 175.533 175.328 0.123 0.000 0.989 53 H CA -0.046 56.044 56.048 0.070 0.000 1.281 53 H CB 0.361 30.144 29.762 0.034 0.000 1.484 53 H HN 0.552 nan 8.280 nan 0.000 0.576 54 A N 1.427 124.363 122.820 0.193 0.000 2.515 54 A HA 0.036 4.356 4.320 0.001 0.000 0.263 54 A C -1.186 176.495 177.584 0.162 0.000 1.096 54 A CA 0.453 52.569 52.037 0.133 0.000 0.769 54 A CB -0.961 18.068 19.000 0.049 0.000 1.040 54 A HN 0.497 nan 8.150 nan 0.000 0.505 55 Y N 2.590 122.899 120.300 0.016 0.000 2.402 55 Y HA 0.417 4.967 4.550 0.000 0.000 0.332 55 Y C 1.458 177.318 175.900 -0.066 0.000 0.960 55 Y CA 0.051 58.159 58.100 0.013 0.000 1.228 55 Y CB 1.440 39.987 38.460 0.144 0.000 1.120 55 Y HN 0.773 nan 8.280 nan 0.000 0.491 56 G N 2.874 111.379 108.800 -0.490 0.000 2.450 56 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 56 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 56 G C 1.091 175.899 174.900 -0.155 0.000 1.130 56 G CA 0.781 45.500 45.100 -0.635 0.000 0.760 56 G HN 0.636 nan 8.290 nan 0.000 0.557 57 E N -0.361 119.712 120.200 -0.212 0.000 2.338 57 E HA 0.326 4.676 4.350 0.001 0.000 0.197 57 E C 1.068 177.797 176.600 0.216 0.000 1.007 57 E CA 0.814 57.173 56.400 -0.069 0.000 0.849 57 E CB 0.151 29.633 29.700 -0.363 0.000 0.774 57 E HN 0.434 nan 8.360 nan 0.000 0.506 58 G N -0.038 108.938 108.800 0.292 0.000 2.146 58 G HA2 -0.002 3.958 3.960 0.001 0.000 0.261 58 G HA3 -0.002 3.958 3.960 0.001 0.000 0.261 58 G C 0.034 175.175 174.900 0.400 0.000 1.745 58 G CA -0.431 44.885 45.100 0.359 0.000 0.905 58 G HN 0.092 nan 8.290 nan 0.000 0.746 59 R N 0.704 121.352 120.500 0.246 0.000 2.200 59 R HA -0.121 4.220 4.340 0.001 0.000 0.234 59 R C 1.275 177.705 176.300 0.216 0.000 1.127 59 R CA 2.025 58.274 56.100 0.248 0.000 0.989 59 R CB -0.153 30.296 30.300 0.247 0.000 0.869 59 R HN 0.475 nan 8.270 nan 0.000 0.459 60 E N 0.468 120.750 120.200 0.138 0.000 2.409 60 E HA -0.139 4.212 4.350 0.001 0.000 0.198 60 E C 0.890 177.433 176.600 -0.095 0.000 1.024 60 E CA 0.981 57.367 56.400 -0.025 0.000 0.861 60 E CB -0.426 29.146 29.700 -0.215 0.000 0.788 60 E HN 0.553 nan 8.360 nan 0.000 0.521 61 Y N -0.297 119.981 120.300 -0.038 0.000 2.544 61 Y HA -0.020 4.530 4.550 0.000 0.000 0.286 61 Y C 1.957 177.852 175.900 -0.008 0.000 1.141 61 Y CA 0.050 58.107 58.100 -0.072 0.000 1.299 61 Y CB 0.178 38.530 38.460 -0.180 0.000 1.030 61 Y HN -0.083 nan 8.280 nan 0.000 0.543 62 V N 1.114 121.061 119.914 0.055 0.000 2.282 62 V HA -0.279 3.842 4.120 0.001 0.000 0.249 62 V C -0.370 175.687 176.094 -0.061 0.000 1.057 62 V CA 2.102 64.336 62.300 -0.109 0.000 1.032 62 V CB -1.722 29.710 31.823 -0.652 0.000 0.645 62 V HN 0.286 nan 8.190 nan 0.000 0.447 63 P HA -0.166 nan 4.420 nan 0.000 0.216 63 P C 1.914 179.283 177.300 0.116 0.000 1.153 63 P CA 1.289 64.412 63.100 0.039 0.000 0.858 63 P CB -0.082 31.658 31.700 0.066 0.000 0.789 64 L N -0.956 120.373 121.223 0.176 0.000 2.156 64 L HA 0.015 4.355 4.340 0.001 0.000 0.208 64 L C 2.147 179.214 176.870 0.328 0.000 1.095 64 L CA 1.561 56.546 54.840 0.242 0.000 0.770 64 L CB -1.427 40.772 42.059 0.233 0.000 0.914 64 L HN -0.141 nan 8.230 nan 0.000 0.439 65 A N -0.788 122.247 122.820 0.357 0.000 1.897 65 A HA -0.102 4.218 4.320 0.001 0.000 0.215 65 A C 2.207 179.788 177.584 -0.003 0.000 1.181 65 A CA 1.568 53.684 52.037 0.131 0.000 0.620 65 A CB -0.673 18.394 19.000 0.111 0.000 0.821 65 A HN 0.433 nan 8.150 nan 0.000 0.443 66 L N -1.094 120.102 121.223 -0.044 0.000 2.056 66 L HA -0.155 4.185 4.340 0.001 0.000 0.207 66 L C 2.757 179.576 176.870 -0.086 0.000 1.078 66 L CA 1.640 56.386 54.840 -0.157 0.000 0.749 66 L CB -0.423 41.570 42.059 -0.109 0.000 0.901 66 L HN 0.370 nan 8.230 nan 0.000 0.433 67 R N 0.284 120.778 120.500 -0.009 0.000 2.092 67 R HA -0.081 4.259 4.340 0.001 0.000 0.231 67 R C 2.291 178.535 176.300 -0.093 0.000 1.119 67 R CA 1.795 57.896 56.100 0.001 0.000 0.970 67 R CB -0.570 29.797 30.300 0.113 0.000 0.864 67 R HN 0.147 nan 8.270 nan 0.000 0.440 68 S N 0.429 116.058 115.700 -0.119 0.000 2.368 68 S HA -0.162 4.309 4.470 0.001 0.000 0.224 68 S C 1.691 176.067 174.600 -0.374 0.000 1.029 68 S CA 1.264 59.272 58.200 -0.319 0.000 0.988 68 S CB -0.346 62.738 63.200 -0.193 0.000 0.838 68 S HN 0.357 nan 8.310 nan 0.000 0.462 69 Q N 1.613 121.332 119.800 -0.135 0.000 2.096 69 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 69 Q C 1.782 177.702 176.000 -0.132 0.000 0.982 69 Q CA 1.766 57.497 55.803 -0.120 0.000 0.850 69 Q CB -0.342 28.295 28.738 -0.167 0.000 0.901 69 Q HN 0.627 nan 8.270 nan 0.000 0.422 70 E N -0.441 119.726 120.200 -0.054 0.000 2.077 70 E HA -0.165 4.186 4.350 0.001 0.000 0.193 70 E C 2.005 178.609 176.600 0.007 0.000 0.989 70 E CA 1.283 57.715 56.400 0.053 0.000 0.800 70 E CB -0.165 29.547 29.700 0.020 0.000 0.746 70 E HN 0.365 nan 8.360 nan 0.000 0.452 71 L N -0.695 120.435 121.223 -0.155 0.000 2.141 71 L HA -0.136 4.204 4.340 0.001 0.000 0.209 71 L C 2.143 178.887 176.870 -0.210 0.000 1.094 71 L CA 1.028 55.738 54.840 -0.216 0.000 0.763 71 L CB -0.360 41.473 42.059 -0.376 0.000 0.908 71 L HN 0.279 nan 8.230 nan 0.000 0.437 72 W N -1.390 119.820 121.300 -0.151 0.000 2.381 72 W HA -0.193 4.467 4.660 0.000 0.000 0.301 72 W C 2.437 178.858 176.519 -0.164 0.000 1.205 72 W CA 0.061 57.267 57.345 -0.231 0.000 1.285 72 W CB -0.387 28.831 29.460 -0.404 0.000 1.133 72 W HN 0.023 nan 8.180 nan 0.000 0.521 73 Y N 0.884 121.239 120.300 0.093 0.000 2.224 73 Y HA -0.217 4.333 4.550 0.001 0.000 0.289 73 Y C 2.234 178.177 175.900 0.071 0.000 1.146 73 Y CA 1.395 59.539 58.100 0.073 0.000 1.182 73 Y CB -0.997 37.483 38.460 0.033 0.000 0.983 73 Y HN 0.096 nan 8.280 nan 0.000 0.524 74 E N -0.580 119.740 120.200 0.200 0.000 2.051 74 E HA -0.214 4.137 4.350 0.001 0.000 0.192 74 E C 2.110 178.781 176.600 0.118 0.000 0.991 74 E CA 1.164 57.648 56.400 0.139 0.000 0.799 74 E CB -0.427 29.338 29.700 0.109 0.000 0.748 74 E HN 0.263 nan 8.360 nan 0.000 0.449 75 L N 1.735 123.005 121.223 0.078 0.000 2.042 75 L HA -0.218 4.122 4.340 0.001 0.000 0.210 75 L C 2.227 179.128 176.870 0.051 0.000 1.076 75 L CA 1.930 56.770 54.840 0.001 0.000 0.749 75 L CB -0.436 41.560 42.059 -0.106 0.000 0.893 75 L HN 0.014 nan 8.230 nan 0.000 0.432 76 E N -0.176 120.098 120.200 0.122 0.000 2.130 76 E HA -0.265 4.085 4.350 0.001 0.000 0.196 76 E C 2.114 178.782 176.600 0.113 0.000 0.998 76 E CA 1.751 58.232 56.400 0.136 0.000 0.806 76 E CB -0.089 29.748 29.700 0.228 0.000 0.738 76 E HN 0.502 nan 8.360 nan 0.000 0.459 77 K N -0.201 120.272 120.400 0.122 0.000 2.288 77 K HA -0.066 4.254 4.320 0.001 0.000 0.201 77 K C 1.786 178.438 176.600 0.088 0.000 1.048 77 K CA 1.239 57.587 56.287 0.102 0.000 0.956 77 K CB 0.069 32.630 32.500 0.102 0.000 0.746 77 K HN 0.239 nan 8.250 nan 0.000 0.461 78 E N -0.109 120.144 120.200 0.088 0.000 2.385 78 E HA -0.016 4.335 4.350 0.001 0.000 0.194 78 E C 0.531 177.184 176.600 0.089 0.000 1.013 78 E CA 0.388 56.845 56.400 0.096 0.000 0.866 78 E CB 0.620 30.395 29.700 0.124 0.000 0.832 78 E HN 0.002 nan 8.360 nan 0.000 0.500 79 T N -0.757 113.834 114.554 0.061 0.000 2.916 79 T HA 0.117 4.467 4.350 0.001 0.000 0.292 79 T C 0.515 175.213 174.700 -0.002 0.000 1.064 79 T CA -0.818 61.309 62.100 0.044 0.000 1.011 79 T CB 1.190 70.063 68.868 0.008 0.000 1.152 79 T HN 0.169 nan 8.240 nan 0.000 0.510 80 H N 0.885 119.868 119.070 -0.145 0.000 2.551 80 H HA 0.170 4.726 4.556 0.001 0.000 0.266 80 H C 0.274 175.481 175.328 -0.201 0.000 0.964 80 H CA 0.077 56.020 56.048 -0.176 0.000 1.180 80 H CB -0.450 29.180 29.762 -0.220 0.000 1.408 80 H HN 0.470 nan 8.280 nan 0.000 0.563 81 H N 1.757 120.491 119.070 -0.561 0.000 2.707 81 H HA 0.155 4.712 4.556 0.001 0.000 0.359 81 H C 0.146 175.356 175.328 -0.197 0.000 1.113 81 H CA -0.155 55.659 56.048 -0.389 0.000 1.422 81 H CB 1.430 30.973 29.762 -0.365 0.000 1.443 81 H HN 0.103 nan 8.280 nan 0.000 0.591 82 K N 2.231 122.588 120.400 -0.072 0.000 2.322 82 K HA 0.064 4.384 4.320 0.001 0.000 0.283 82 K C 0.450 177.070 176.600 0.034 0.000 1.042 82 K CA -0.119 56.114 56.287 -0.091 0.000 0.958 82 K CB 0.226 32.524 32.500 -0.337 0.000 0.984 82 K HN 0.381 nan 8.250 nan 0.000 0.473 83 I N 3.374 124.028 120.570 0.139 0.000 3.194 83 I HA 0.219 4.390 4.170 0.001 0.000 0.271 83 I C 0.144 176.414 176.117 0.254 0.000 1.150 83 I CA 0.428 61.826 61.300 0.164 0.000 1.440 83 I CB -0.488 37.576 38.000 0.107 0.000 1.276 83 I HN 0.576 nan 8.210 nan 0.000 0.457 84 F N 0.715 120.717 119.950 0.086 0.000 2.569 84 F HA 0.524 5.052 4.527 0.001 0.000 0.312 84 F C -0.830 175.040 175.800 0.118 0.000 1.109 84 F CA -0.285 57.706 58.000 -0.015 0.000 0.919 84 F CB 1.910 40.825 39.000 -0.143 0.000 1.211 84 F HN -0.310 nan 8.300 nan 0.000 0.446 85 T N 5.204 119.336 114.554 -0.703 0.000 2.812 85 T HA 0.230 4.580 4.350 0.001 0.000 0.282 85 T C -0.580 173.561 174.700 -0.932 0.000 0.990 85 T CA -0.777 61.033 62.100 -0.484 0.000 0.960 85 T CB 1.432 70.289 68.868 -0.018 0.000 0.948 85 T HN 0.531 nan 8.240 nan 0.000 0.438 86 K N 2.995 123.046 120.400 -0.581 0.000 2.278 86 K HA 0.096 4.416 4.320 0.001 0.000 0.237 86 K C 1.545 178.124 176.600 -0.034 0.000 1.229 86 K CA -0.148 55.955 56.287 -0.306 0.000 1.155 86 K CB -0.237 32.334 32.500 0.119 0.000 1.590 86 K HN 0.771 nan 8.250 nan 0.000 0.290 87 T N -0.883 113.653 114.554 -0.030 0.000 3.023 87 T HA 0.085 4.436 4.350 0.001 0.000 0.266 87 T C 0.938 175.742 174.700 0.173 0.000 1.093 87 T CA 0.282 62.451 62.100 0.115 0.000 1.129 87 T CB -0.216 68.734 68.868 0.138 0.000 0.899 87 T HN 0.556 nan 8.240 nan 0.000 0.491 88 G N -0.024 108.823 108.800 0.079 0.000 2.733 88 G HA2 0.062 4.022 3.960 0.001 0.000 0.686 88 G HA3 0.062 4.022 3.960 0.001 0.000 0.686 88 G C -0.917 173.975 174.900 -0.013 0.000 1.373 88 G CA -0.595 44.481 45.100 -0.040 0.000 0.838 88 G HN 0.888 nan 8.290 nan 0.000 0.588 89 V N 1.990 121.785 119.914 -0.198 0.000 2.577 89 V HA 0.642 4.762 4.120 0.001 0.000 0.303 89 V C 0.058 176.163 176.094 0.018 0.000 1.042 89 V CA -0.762 61.491 62.300 -0.079 0.000 0.872 89 V CB 1.587 33.324 31.823 -0.143 0.000 0.998 89 V HN 1.150 nan 8.190 nan 0.000 0.423 90 L N 6.422 127.702 121.223 0.096 0.000 2.289 90 L HA 0.737 5.077 4.340 0.001 0.000 0.285 90 L C -0.541 176.329 176.870 -0.001 0.000 1.049 90 L CA 0.182 55.074 54.840 0.088 0.000 0.804 90 L CB 1.587 43.485 42.059 -0.269 0.000 1.195 90 L HN 0.453 nan 8.230 nan 0.000 0.428 91 V N 6.768 126.712 119.914 0.051 0.000 2.444 91 V HA 0.588 4.708 4.120 0.001 0.000 0.294 91 V C -0.523 175.654 176.094 0.138 0.000 1.022 91 V CA -0.396 61.926 62.300 0.036 0.000 0.850 91 V CB 1.100 32.932 31.823 0.014 0.000 0.992 91 V HN 0.702 nan 8.190 nan 0.000 0.426 92 F N 2.385 122.418 119.950 0.137 0.000 2.664 92 F HA 1.066 5.593 4.527 0.000 0.000 0.317 92 F C 0.007 175.870 175.800 0.104 0.000 1.108 92 F CA -1.335 56.741 58.000 0.126 0.000 0.957 92 F CB 1.704 40.798 39.000 0.158 0.000 1.365 92 F HN 0.757 nan 8.300 nan 0.000 0.475 93 G N -0.227 108.812 108.800 0.397 0.000 2.451 93 G HA2 0.551 4.512 3.960 0.001 0.000 0.292 93 G HA3 0.551 4.512 3.960 0.001 0.000 0.292 93 G C -3.672 170.846 174.900 -0.636 0.000 1.427 93 G CA -1.411 43.662 45.100 -0.045 0.000 0.792 93 G HN 0.490 nan 8.290 nan 0.000 0.498 94 P HA 0.228 nan 4.420 nan 0.000 0.271 94 P C -0.181 176.972 177.300 -0.245 0.000 1.220 94 P CA -0.111 62.554 63.100 -0.724 0.000 0.768 94 P CB 0.627 32.093 31.700 -0.391 0.000 0.848 95 K N 2.453 122.786 120.400 -0.112 0.000 2.511 95 K HA 0.121 4.441 4.320 0.001 0.000 0.280 95 K C 1.368 177.956 176.600 -0.019 0.000 1.008 95 K CA 1.289 57.560 56.287 -0.027 0.000 1.050 95 K CB -0.559 31.951 32.500 0.017 0.000 0.889 95 K HN 0.829 nan 8.250 nan 0.000 0.484 96 G N 3.204 112.000 108.800 -0.007 0.000 2.166 96 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 96 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 96 G C 0.163 175.063 174.900 -0.001 0.000 0.986 96 G CA 0.735 45.836 45.100 0.001 0.000 0.683 96 G HN 0.781 nan 8.290 nan 0.000 0.527 97 E N -0.465 119.726 120.200 -0.015 0.000 2.887 97 E HA 0.378 4.728 4.350 0.001 0.000 0.206 97 E C -0.139 176.463 176.600 0.003 0.000 0.983 97 E CA 0.356 56.752 56.400 -0.007 0.000 1.141 97 E CB 0.994 30.685 29.700 -0.016 0.000 1.061 97 E HN 0.244 nan 8.360 nan 0.000 0.468 98 S N -0.073 115.636 115.700 0.015 0.000 2.737 98 S HA 0.465 4.935 4.470 0.001 0.000 0.269 98 S C 0.497 175.134 174.600 0.062 0.000 1.150 98 S CA -0.208 58.023 58.200 0.053 0.000 1.077 98 S CB 1.092 64.335 63.200 0.070 0.000 1.075 98 S HN 0.231 nan 8.310 nan 0.000 0.476 99 A N 4.370 127.233 122.820 0.073 0.000 1.972 99 A HA 0.063 4.383 4.320 0.001 0.000 0.219 99 A C 1.598 179.226 177.584 0.074 0.000 1.169 99 A CA 1.340 53.414 52.037 0.061 0.000 0.635 99 A CB -0.750 18.287 19.000 0.061 0.000 0.810 99 A HN 0.933 nan 8.150 nan 0.000 0.446 100 F N 0.823 120.752 119.950 -0.035 0.000 2.075 100 F HA -0.161 4.366 4.527 0.000 0.000 0.297 100 F C 2.247 178.017 175.800 -0.049 0.000 1.113 100 F CA 2.058 60.020 58.000 -0.063 0.000 1.218 100 F CB -0.480 38.471 39.000 -0.081 0.000 0.984 100 F HN 0.025 nan 8.300 nan 0.000 0.472 101 V N 0.602 120.473 119.914 -0.072 0.000 2.343 101 V HA -0.296 3.824 4.120 0.001 0.000 0.247 101 V C 2.741 178.753 176.094 -0.138 0.000 1.051 101 V CA 1.773 63.986 62.300 -0.146 0.000 1.036 101 V CB -1.646 30.185 31.823 0.014 0.000 0.654 101 V HN 0.500 nan 8.190 nan 0.000 0.451 102 A N -0.011 122.767 122.820 -0.070 0.000 1.902 102 A HA -0.238 4.083 4.320 0.001 0.000 0.217 102 A C 2.204 179.751 177.584 -0.062 0.000 1.181 102 A CA 1.990 54.001 52.037 -0.043 0.000 0.623 102 A CB -0.460 18.533 19.000 -0.011 0.000 0.818 102 A HN 0.542 nan 8.150 nan 0.000 0.443 103 E N -0.311 119.834 120.200 -0.092 0.000 2.152 103 E HA -0.079 4.271 4.350 0.001 0.000 0.192 103 E C 1.924 178.455 176.600 -0.116 0.000 0.983 103 E CA 1.726 58.082 56.400 -0.073 0.000 0.818 103 E CB -0.523 29.148 29.700 -0.049 0.000 0.758 103 E HN 0.506 nan 8.360 nan 0.000 0.467 104 T N 0.531 114.929 114.554 -0.259 0.000 2.708 104 T HA -0.140 4.210 4.350 0.001 0.000 0.266 104 T C 1.826 176.467 174.700 -0.097 0.000 1.037 104 T CA 1.697 63.644 62.100 -0.255 0.000 1.146 104 T CB -0.204 68.403 68.868 -0.433 0.000 0.865 104 T HN 0.210 nan 8.240 nan 0.000 0.435 105 M N 0.693 120.246 119.600 -0.077 0.000 2.117 105 M HA -0.076 4.404 4.480 0.001 0.000 0.262 105 M C 2.443 178.749 176.300 0.011 0.000 1.065 105 M CA 1.312 56.602 55.300 -0.016 0.000 1.114 105 M CB -0.315 32.281 32.600 -0.007 0.000 1.361 105 M HN 0.084 nan 8.290 nan 0.000 0.408 106 E N 0.496 120.700 120.200 0.007 0.000 2.072 106 E HA -0.085 4.266 4.350 0.001 0.000 0.191 106 E C 2.167 178.808 176.600 0.068 0.000 0.985 106 E CA 1.394 57.812 56.400 0.030 0.000 0.801 106 E CB -0.284 29.430 29.700 0.024 0.000 0.750 106 E HN 0.480 nan 8.360 nan 0.000 0.452 107 A N 1.518 124.391 122.820 0.088 0.000 1.902 107 A HA -0.116 4.205 4.320 0.001 0.000 0.217 107 A C 2.421 180.135 177.584 0.217 0.000 1.181 107 A CA 2.087 54.236 52.037 0.187 0.000 0.623 107 A CB -0.571 18.525 19.000 0.160 0.000 0.818 107 A HN 0.265 nan 8.150 nan 0.000 0.443 108 A N -0.061 122.833 122.820 0.123 0.000 1.877 108 A HA -0.180 4.141 4.320 0.001 0.000 0.216 108 A C 2.108 179.757 177.584 0.109 0.000 1.186 108 A CA 1.957 54.064 52.037 0.116 0.000 0.620 108 A CB -0.443 18.601 19.000 0.072 0.000 0.822 108 A HN 0.557 nan 8.150 nan 0.000 0.443 109 K N -0.540 119.904 120.400 0.075 0.000 2.026 109 K HA -0.155 4.165 4.320 0.001 0.000 0.208 109 K C 2.109 178.724 176.600 0.025 0.000 1.048 109 K CA 1.527 57.842 56.287 0.046 0.000 0.929 109 K CB -0.180 32.337 32.500 0.029 0.000 0.713 109 K HN 0.657 nan 8.250 nan 0.000 0.439 110 E N 0.292 120.500 120.200 0.013 0.000 2.160 110 E HA -0.194 4.156 4.350 0.001 0.000 0.195 110 E C 0.662 177.099 176.600 -0.272 0.000 0.991 110 E CA 1.249 57.577 56.400 -0.121 0.000 0.810 110 E CB 0.120 29.730 29.700 -0.150 0.000 0.742 110 E HN 0.444 nan 8.360 nan 0.000 0.466 111 H N -1.133 117.961 119.070 0.039 0.000 2.528 111 H HA 0.313 4.869 4.556 0.001 0.000 0.282 111 H C -0.360 174.992 175.328 0.040 0.000 1.097 111 H CA 0.365 56.437 56.048 0.041 0.000 1.121 111 H CB 0.844 30.639 29.762 0.056 0.000 1.590 111 H HN -0.048 nan 8.280 nan 0.000 0.553 112 S N 1.025 116.784 115.700 0.098 0.000 3.550 112 S HA -0.185 4.286 4.470 0.001 0.000 0.372 112 S C 0.176 174.833 174.600 0.095 0.000 0.966 112 S CA 0.142 58.389 58.200 0.077 0.000 1.229 112 S CB -1.655 61.577 63.200 0.053 0.000 0.917 112 S HN 0.393 nan 8.310 nan 0.000 0.496 113 L N 0.654 121.945 121.223 0.113 0.000 2.399 113 L HA 0.332 4.672 4.340 0.001 0.000 0.266 113 L C 1.021 177.944 176.870 0.088 0.000 1.114 113 L CA -0.467 54.439 54.840 0.110 0.000 0.804 113 L CB 0.629 42.765 42.059 0.129 0.000 1.146 113 L HN 0.112 nan 8.230 nan 0.000 0.451 114 T N 2.676 117.282 114.554 0.087 0.000 2.737 114 T HA 0.413 4.763 4.350 0.001 0.000 0.296 114 T C -0.136 174.601 174.700 0.062 0.000 0.922 114 T CA -0.318 61.827 62.100 0.075 0.000 1.079 114 T CB 0.371 69.286 68.868 0.078 0.000 0.892 114 T HN 0.440 nan 8.240 nan 0.000 0.514 115 V N 0.639 120.596 119.914 0.071 0.000 3.188 115 V HA 0.742 4.862 4.120 0.001 0.000 0.305 115 V C -1.547 174.623 176.094 0.127 0.000 1.232 115 V CA -1.241 61.104 62.300 0.075 0.000 1.043 115 V CB 2.723 34.585 31.823 0.065 0.000 1.068 115 V HN 0.491 nan 8.190 nan 0.000 0.439 116 D N 2.004 122.525 120.400 0.201 0.000 2.362 116 D HA 0.698 5.339 4.640 0.001 0.000 0.247 116 D C -0.760 175.670 176.300 0.216 0.000 1.050 116 D CA -0.023 54.111 54.000 0.225 0.000 0.839 116 D CB 2.259 43.257 40.800 0.329 0.000 1.283 116 D HN 0.649 nan 8.370 nan 0.000 0.477 117 L N 2.922 124.237 121.223 0.153 0.000 2.307 117 L HA 0.627 4.968 4.340 0.001 0.000 0.284 117 L C -0.129 176.817 176.870 0.126 0.000 1.023 117 L CA -0.736 54.186 54.840 0.136 0.000 0.810 117 L CB 0.951 43.066 42.059 0.095 0.000 1.231 117 L HN 0.214 nan 8.230 nan 0.000 0.423 118 L N 1.164 122.473 121.223 0.143 0.000 2.600 118 L HA 0.822 5.163 4.340 0.001 0.000 0.257 118 L C -1.349 175.592 176.870 0.119 0.000 1.048 118 L CA -0.862 54.048 54.840 0.116 0.000 0.869 118 L CB 2.394 44.524 42.059 0.118 0.000 1.482 118 L HN 0.691 nan 8.230 nan 0.000 0.408 119 E N -0.485 119.767 120.200 0.087 0.000 2.445 119 E HA 0.649 4.999 4.350 0.001 0.000 0.279 119 E C 0.140 176.772 176.600 0.053 0.000 1.018 119 E CA -0.598 55.852 56.400 0.083 0.000 0.816 119 E CB 1.671 31.416 29.700 0.075 0.000 1.356 119 E HN 1.129 nan 8.360 nan 0.000 0.462 120 G N 1.891 110.722 108.800 0.052 0.000 2.652 120 G HA2 -0.474 3.486 3.960 0.001 0.000 0.318 120 G HA3 -0.474 3.486 3.960 0.001 0.000 0.318 120 G C 0.602 175.493 174.900 -0.015 0.000 1.295 120 G CA 1.063 46.172 45.100 0.014 0.000 0.999 120 G HN 0.822 nan 8.290 nan 0.000 0.548 121 D N 0.718 121.104 120.400 -0.024 0.000 2.265 121 D HA -0.014 4.626 4.640 0.001 0.000 0.208 121 D C 2.397 178.680 176.300 -0.029 0.000 0.977 121 D CA 1.860 55.839 54.000 -0.035 0.000 0.871 121 D CB -0.189 40.590 40.800 -0.036 0.000 0.925 121 D HN 0.672 nan 8.370 nan 0.000 0.485 122 E N -0.367 119.823 120.200 -0.017 0.000 2.153 122 E HA -0.156 4.195 4.350 0.001 0.000 0.194 122 E C 2.209 178.799 176.600 -0.018 0.000 0.988 122 E CA 0.664 57.047 56.400 -0.029 0.000 0.811 122 E CB 0.002 29.695 29.700 -0.012 0.000 0.746 122 E HN 0.460 nan 8.360 nan 0.000 0.466 123 I N 1.577 122.177 120.570 0.050 0.000 2.202 123 I HA -0.278 3.892 4.170 0.001 0.000 0.242 123 I C 1.890 178.101 176.117 0.158 0.000 1.091 123 I CA 1.287 62.693 61.300 0.176 0.000 1.368 123 I CB -0.367 37.706 38.000 0.121 0.000 1.058 123 I HN 0.109 nan 8.210 nan 0.000 0.410 124 N N 0.535 119.259 118.700 0.040 0.000 2.223 124 N HA -0.162 4.578 4.740 0.001 0.000 0.185 124 N C 1.754 177.262 175.510 -0.003 0.000 1.016 124 N CA 0.812 53.876 53.050 0.022 0.000 0.863 124 N CB 0.002 38.468 38.487 -0.034 0.000 0.983 124 N HN 0.354 nan 8.380 nan 0.000 0.429 125 K N 1.053 121.424 120.400 -0.048 0.000 2.031 125 K HA -0.078 4.243 4.320 0.001 0.000 0.205 125 K C 2.182 178.681 176.600 -0.169 0.000 1.049 125 K CA 0.698 56.929 56.287 -0.092 0.000 0.939 125 K CB -0.081 32.361 32.500 -0.098 0.000 0.717 125 K HN 0.093 nan 8.250 nan 0.000 0.438 126 R N -0.081 120.250 120.500 -0.282 0.000 2.081 126 R HA -0.111 4.230 4.340 0.001 0.000 0.235 126 R C 0.086 175.983 176.300 -0.673 0.000 1.131 126 R CA 1.082 56.803 56.100 -0.631 0.000 0.960 126 R CB 0.218 29.839 30.300 -1.132 0.000 0.856 126 R HN 0.169 nan 8.270 nan 0.000 0.436 127 W N 1.644 122.870 121.300 -0.125 0.000 2.453 127 W HA 0.354 5.015 4.660 0.001 0.000 0.298 127 W C -2.539 173.955 176.519 -0.041 0.000 0.983 127 W CA -2.724 54.559 57.345 -0.104 0.000 1.600 127 W CB 0.929 30.274 29.460 -0.192 0.000 1.430 127 W HN -0.046 nan 8.180 nan 0.000 0.422 128 P HA 0.086 nan 4.420 nan 0.000 0.265 128 P C 0.990 178.280 177.300 -0.017 0.000 1.193 128 P CA 1.737 64.847 63.100 0.016 0.000 0.765 128 P CB 0.775 32.452 31.700 -0.037 0.000 0.823 129 G N 2.433 111.218 108.800 -0.025 0.000 2.253 129 G HA2 -0.164 3.796 3.960 0.001 0.000 0.209 129 G HA3 -0.164 3.796 3.960 0.001 0.000 0.209 129 G C -0.019 175.022 174.900 0.236 0.000 0.997 129 G CA -0.489 44.563 45.100 -0.080 0.000 0.640 129 G HN 0.467 nan 8.290 nan 0.000 0.496 130 I N 2.473 123.173 120.570 0.217 0.000 2.377 130 I HA 0.532 4.702 4.170 0.001 0.000 0.293 130 I C 0.119 176.256 176.117 0.033 0.000 0.987 130 I CA -0.230 61.177 61.300 0.177 0.000 1.185 130 I CB 2.088 40.198 38.000 0.183 0.000 1.341 130 I HN 0.206 nan 8.210 nan 0.000 0.455 131 T N 3.854 118.383 114.554 -0.043 0.000 3.009 131 T HA 0.578 4.928 4.350 0.001 0.000 0.346 131 T C -0.455 174.101 174.700 -0.239 0.000 1.092 131 T CA -0.684 61.331 62.100 -0.141 0.000 1.080 131 T CB 0.521 69.291 68.868 -0.164 0.000 1.037 131 T HN 0.327 nan 8.240 nan 0.000 0.487 132 V N 0.607 120.336 119.914 -0.309 0.000 2.850 132 V HA 0.856 4.976 4.120 0.001 0.000 0.315 132 V C -2.788 173.016 176.094 -0.483 0.000 1.064 132 V CA -2.999 58.989 62.300 -0.520 0.000 0.979 132 V CB 0.980 32.343 31.823 -0.766 0.000 1.039 132 V HN 0.482 nan 8.190 nan 0.000 0.452 133 P HA 0.266 nan 4.420 nan 0.000 0.272 133 P C 0.463 177.674 177.300 -0.148 0.000 1.240 133 P CA -0.221 62.682 63.100 -0.328 0.000 0.791 133 P CB 0.486 32.029 31.700 -0.261 0.000 0.978 134 E N 0.501 120.669 120.200 -0.054 0.000 2.338 134 E HA -0.168 4.182 4.350 0.001 0.000 0.197 134 E C 0.867 177.509 176.600 0.069 0.000 1.007 134 E CA 0.953 57.352 56.400 -0.002 0.000 0.849 134 E CB -0.465 29.229 29.700 -0.010 0.000 0.774 134 E HN 0.577 nan 8.360 nan 0.000 0.506 135 N N -0.697 118.085 118.700 0.137 0.000 2.383 135 N HA -0.067 4.673 4.740 0.001 0.000 0.192 135 N C -0.298 175.362 175.510 0.250 0.000 1.141 135 N CA -0.083 53.068 53.050 0.169 0.000 0.851 135 N CB 0.140 38.718 38.487 0.152 0.000 0.976 135 N HN -0.074 nan 8.380 nan 0.000 0.465 136 Y N 1.550 121.847 120.300 -0.005 0.000 2.320 136 Y HA 0.326 4.877 4.550 0.001 0.000 0.324 136 Y C 0.223 176.131 175.900 0.014 0.000 1.190 136 Y CA -1.432 56.668 58.100 -0.001 0.000 1.215 136 Y CB 0.779 39.183 38.460 -0.093 0.000 1.221 136 Y HN 0.221 nan 8.280 nan 0.000 0.486 137 N N 0.900 119.686 118.700 0.143 0.000 2.469 137 N HA 0.861 5.602 4.740 0.001 0.000 0.286 137 N C -1.669 173.956 175.510 0.192 0.000 1.275 137 N CA -0.947 52.184 53.050 0.135 0.000 0.790 137 N CB 1.893 40.433 38.487 0.089 0.000 1.446 137 N HN 0.622 nan 8.380 nan 0.000 0.501 138 A N -0.601 122.336 122.820 0.196 0.000 2.609 138 A HA 0.743 5.064 4.320 0.001 0.000 0.291 138 A C -1.673 176.033 177.584 0.205 0.000 1.096 138 A CA -0.789 51.399 52.037 0.250 0.000 0.684 138 A CB 1.123 20.326 19.000 0.338 0.000 1.282 138 A HN 0.829 nan 8.150 nan 0.000 0.412 139 I N 0.535 121.222 120.570 0.196 0.000 2.512 139 I HA 0.675 4.846 4.170 0.001 0.000 0.287 139 I C -1.935 174.322 176.117 0.234 0.000 1.069 139 I CA -0.714 60.691 61.300 0.174 0.000 1.056 139 I CB 1.094 39.139 38.000 0.076 0.000 1.229 139 I HN 0.643 nan 8.210 nan 0.000 0.429 140 F N 7.371 127.398 119.950 0.127 0.000 2.443 140 F HA 0.499 5.026 4.527 0.001 0.000 0.335 140 F C -0.335 175.529 175.800 0.108 0.000 1.104 140 F CA -0.465 57.614 58.000 0.131 0.000 1.013 140 F CB 1.407 40.589 39.000 0.303 0.000 1.136 140 F HN 0.518 nan 8.300 nan 0.000 0.470 141 E N 8.364 128.174 120.200 -0.651 0.000 2.101 141 E HA 0.317 4.668 4.350 0.001 0.000 0.260 141 E C -2.024 174.043 176.600 -0.889 0.000 0.897 141 E CA -2.331 53.749 56.400 -0.534 0.000 0.744 141 E CB 1.211 30.736 29.700 -0.291 0.000 1.140 141 E HN 0.376 nan 8.360 nan 0.000 0.419 142 P HA -0.119 nan 4.420 nan 0.000 0.220 142 P C -0.011 177.234 177.300 -0.093 0.000 1.148 142 P CA 1.105 63.961 63.100 -0.407 0.000 0.803 142 P CB 0.199 31.899 31.700 0.000 0.000 0.782 143 N N -1.001 117.690 118.700 -0.015 0.000 2.270 143 N HA 0.079 4.820 4.740 0.001 0.000 0.198 143 N C 0.365 176.008 175.510 0.222 0.000 1.117 143 N CA -0.196 52.956 53.050 0.171 0.000 0.845 143 N CB 0.167 38.794 38.487 0.234 0.000 0.980 143 N HN 0.047 nan 8.380 nan 0.000 0.486 144 S N -0.752 114.925 115.700 -0.038 0.000 2.694 144 S HA 0.814 5.285 4.470 0.001 0.000 0.278 144 S C 0.744 175.403 174.600 0.098 0.000 1.152 144 S CA -0.363 57.733 58.200 -0.174 0.000 1.010 144 S CB 1.501 64.480 63.200 -0.368 0.000 1.104 144 S HN 0.385 nan 8.310 nan 0.000 0.547 145 G N -0.888 107.989 108.800 0.128 0.000 2.435 145 G HA2 0.443 4.403 3.960 0.001 0.000 0.228 145 G HA3 0.443 4.403 3.960 0.001 0.000 0.228 145 G C -1.990 172.922 174.900 0.020 0.000 1.198 145 G CA -0.423 44.696 45.100 0.032 0.000 0.948 145 G HN 0.674 nan 8.290 nan 0.000 0.487 146 V N 0.885 120.701 119.914 -0.163 0.000 2.540 146 V HA 0.640 4.761 4.120 0.001 0.000 0.302 146 V C -0.308 175.545 176.094 -0.401 0.000 1.035 146 V CA -0.492 61.711 62.300 -0.163 0.000 0.873 146 V CB 1.381 33.194 31.823 -0.017 0.000 0.992 146 V HN 0.595 nan 8.190 nan 0.000 0.428 147 L N 4.116 125.102 121.223 -0.395 0.000 2.325 147 L HA 0.580 4.920 4.340 0.001 0.000 0.278 147 L C -0.964 175.431 176.870 -0.791 0.000 1.023 147 L CA -0.398 54.136 54.840 -0.509 0.000 0.811 147 L CB 1.626 43.405 42.059 -0.468 0.000 1.249 147 L HN 0.490 nan 8.230 nan 0.000 0.431 148 F N 0.999 120.773 119.950 -0.293 0.000 2.351 148 F HA 0.123 4.650 4.527 0.001 0.000 0.362 148 F C 1.584 177.178 175.800 -0.344 0.000 1.131 148 F CA -0.429 57.383 58.000 -0.314 0.000 1.187 148 F CB 0.751 39.587 39.000 -0.273 0.000 1.434 148 F HN 0.595 nan 8.300 nan 0.000 0.553 149 S N 0.706 116.132 115.700 -0.457 0.000 2.365 149 S HA -0.263 4.207 4.470 0.001 0.000 0.225 149 S C 1.669 176.066 174.600 -0.338 0.000 1.039 149 S CA 1.663 59.414 58.200 -0.749 0.000 1.033 149 S CB -0.355 61.987 63.200 -1.430 0.000 0.887 149 S HN 0.670 nan 8.310 nan 0.000 0.447 150 E N 1.601 121.671 120.200 -0.217 0.000 2.077 150 E HA -0.092 4.258 4.350 0.001 0.000 0.193 150 E C 2.047 178.551 176.600 -0.160 0.000 0.989 150 E CA 1.096 57.417 56.400 -0.131 0.000 0.800 150 E CB -0.252 29.408 29.700 -0.066 0.000 0.746 150 E HN 0.482 nan 8.360 nan 0.000 0.452 151 N N 0.520 119.127 118.700 -0.155 0.000 2.120 151 N HA -0.138 4.603 4.740 0.001 0.000 0.188 151 N C 1.792 177.175 175.510 -0.211 0.000 1.024 151 N CA 0.934 53.847 53.050 -0.228 0.000 0.852 151 N CB -0.658 37.759 38.487 -0.117 0.000 1.003 151 N HN 0.196 nan 8.380 nan 0.000 0.424 152 C N 0.769 119.997 119.300 -0.119 0.000 2.413 152 C HA -0.042 4.418 4.460 0.001 0.000 0.277 152 C C 2.722 177.668 174.990 -0.073 0.000 1.228 152 C CA 0.289 59.252 59.018 -0.093 0.000 1.731 152 C CB -1.095 26.696 27.740 0.085 0.000 2.042 152 C HN 0.412 nan 8.230 nan 0.000 0.468 153 I N 0.082 120.658 120.570 0.011 0.000 2.315 153 I HA -0.178 3.992 4.170 0.001 0.000 0.248 153 I C 2.830 178.923 176.117 -0.041 0.000 1.117 153 I CA 1.325 62.637 61.300 0.020 0.000 1.404 153 I CB -0.554 37.363 38.000 -0.138 0.000 1.071 153 I HN 0.324 nan 8.210 nan 0.000 0.419 154 R N 1.131 121.543 120.500 -0.147 0.000 2.081 154 R HA -0.173 4.167 4.340 0.001 0.000 0.235 154 R C 2.395 178.615 176.300 -0.133 0.000 1.131 154 R CA 1.586 57.575 56.100 -0.185 0.000 0.960 154 R CB -0.231 29.844 30.300 -0.375 0.000 0.856 154 R HN 0.347 nan 8.270 nan 0.000 0.436 155 A N 0.202 122.917 122.820 -0.176 0.000 1.858 155 A HA -0.196 4.124 4.320 0.001 0.000 0.216 155 A C 1.948 179.542 177.584 0.017 0.000 1.190 155 A CA 1.304 53.327 52.037 -0.024 0.000 0.617 155 A CB -0.963 17.980 19.000 -0.095 0.000 0.827 155 A HN 0.438 nan 8.150 nan 0.000 0.443 156 Y N -0.078 120.182 120.300 -0.067 0.000 2.151 156 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 156 Y C 2.591 178.515 175.900 0.039 0.000 1.166 156 Y CA 1.602 59.644 58.100 -0.097 0.000 1.163 156 Y CB -0.634 37.760 38.460 -0.109 0.000 0.974 156 Y HN 0.398 nan 8.280 nan 0.000 0.511 157 R N 0.519 121.128 120.500 0.182 0.000 2.070 157 R HA -0.176 4.164 4.340 0.001 0.000 0.233 157 R C 2.048 178.426 176.300 0.130 0.000 1.137 157 R CA 1.907 58.080 56.100 0.122 0.000 0.945 157 R CB -0.239 30.098 30.300 0.061 0.000 0.845 157 R HN 0.383 nan 8.270 nan 0.000 0.430 158 E N 0.389 120.668 120.200 0.132 0.000 2.085 158 E HA -0.212 4.138 4.350 0.001 0.000 0.194 158 E C 2.072 178.770 176.600 0.165 0.000 0.994 158 E CA 1.580 58.068 56.400 0.148 0.000 0.801 158 E CB -0.097 29.718 29.700 0.192 0.000 0.743 158 E HN 0.378 nan 8.360 nan 0.000 0.453 159 L N 0.224 121.574 121.223 0.211 0.000 2.109 159 L HA -0.113 4.227 4.340 0.001 0.000 0.207 159 L C 2.531 179.550 176.870 0.247 0.000 1.086 159 L CA 0.841 55.838 54.840 0.261 0.000 0.760 159 L CB -0.376 41.916 42.059 0.388 0.000 0.910 159 L HN 0.140 nan 8.230 nan 0.000 0.437 160 A N -0.080 122.895 122.820 0.259 0.000 1.898 160 A HA -0.180 4.140 4.320 0.001 0.000 0.216 160 A C 2.185 179.825 177.584 0.094 0.000 1.181 160 A CA 1.368 53.501 52.037 0.160 0.000 0.620 160 A CB -0.354 18.735 19.000 0.148 0.000 0.819 160 A HN 0.407 nan 8.150 nan 0.000 0.442 161 E N -0.191 120.066 120.200 0.094 0.000 2.106 161 E HA -0.109 4.241 4.350 0.001 0.000 0.192 161 E C 2.283 178.924 176.600 0.068 0.000 0.984 161 E CA 0.855 57.296 56.400 0.068 0.000 0.806 161 E CB -0.287 29.451 29.700 0.063 0.000 0.750 161 E HN 0.604 nan 8.360 nan 0.000 0.458 162 A N 1.466 124.335 122.820 0.083 0.000 1.978 162 A HA -0.174 4.146 4.320 0.001 0.000 0.220 162 A C 1.949 179.568 177.584 0.058 0.000 1.170 162 A CA 1.160 53.240 52.037 0.072 0.000 0.636 162 A CB -0.329 18.722 19.000 0.086 0.000 0.810 162 A HN 0.078 nan 8.150 nan 0.000 0.448 163 R N -1.645 118.890 120.500 0.057 0.000 2.310 163 R HA 0.214 4.554 4.340 0.001 0.000 0.202 163 R C 1.218 177.536 176.300 0.031 0.000 0.933 163 R CA 0.552 56.672 56.100 0.034 0.000 1.054 163 R CB 0.023 30.331 30.300 0.012 0.000 0.985 163 R HN 0.681 nan 8.270 nan 0.000 0.489 164 G N 0.015 108.841 108.800 0.043 0.000 2.231 164 G HA2 -0.246 3.714 3.960 0.001 0.000 0.206 164 G HA3 -0.246 3.714 3.960 0.001 0.000 0.206 164 G C 0.250 175.189 174.900 0.065 0.000 0.996 164 G CA -0.201 44.929 45.100 0.050 0.000 0.645 164 G HN 0.456 nan 8.290 nan 0.000 0.498 165 A N 0.639 123.488 122.820 0.048 0.000 2.445 165 A HA 0.573 4.894 4.320 0.001 0.000 0.242 165 A C 0.424 178.024 177.584 0.026 0.000 1.075 165 A CA 0.473 52.530 52.037 0.033 0.000 0.777 165 A CB 0.398 19.401 19.000 0.006 0.000 1.013 165 A HN 0.198 nan 8.150 nan 0.000 0.493 166 K N 1.287 121.682 120.400 -0.009 0.000 2.182 166 K HA 0.543 4.864 4.320 0.001 0.000 0.262 166 K C -1.283 175.235 176.600 -0.136 0.000 0.957 166 K CA -0.532 55.732 56.287 -0.037 0.000 0.842 166 K CB 1.890 34.397 32.500 0.013 0.000 1.099 166 K HN 0.341 nan 8.250 nan 0.000 0.438 167 V N 3.911 123.765 119.914 -0.100 0.000 2.407 167 V HA 0.246 4.366 4.120 0.001 0.000 0.291 167 V C -0.711 175.304 176.094 -0.131 0.000 1.018 167 V CA -0.991 61.236 62.300 -0.123 0.000 0.842 167 V CB 1.500 33.282 31.823 -0.068 0.000 0.996 167 V HN 0.510 nan 8.190 nan 0.000 0.426 168 L N 6.828 127.936 121.223 -0.192 0.000 2.264 168 L HA 0.619 4.959 4.340 0.001 0.000 0.287 168 L C 0.681 177.452 176.870 -0.164 0.000 1.039 168 L CA 0.440 55.174 54.840 -0.176 0.000 0.829 168 L CB 1.207 43.103 42.059 -0.271 0.000 1.211 168 L HN 0.858 nan 8.230 nan 0.000 0.427 169 T N 0.235 114.708 114.554 -0.134 0.000 2.881 169 T HA 0.303 4.653 4.350 0.001 0.000 0.278 169 T C 0.453 175.046 174.700 -0.179 0.000 0.982 169 T CA -0.257 61.712 62.100 -0.218 0.000 0.989 169 T CB 0.427 69.133 68.868 -0.270 0.000 1.058 169 T HN 0.640 nan 8.240 nan 0.000 0.529 170 H N -1.198 117.775 119.070 -0.162 0.000 2.690 170 H HA -0.125 4.431 4.556 0.001 0.000 0.309 170 H C -0.438 174.751 175.328 -0.231 0.000 1.138 170 H CA 1.198 57.114 56.048 -0.221 0.000 1.142 170 H CB -2.364 27.330 29.762 -0.114 0.000 1.410 170 H HN 0.730 nan 8.280 nan 0.000 0.409 171 T N 0.833 115.264 114.554 -0.205 0.000 2.930 171 T HA 0.312 4.662 4.350 0.001 0.000 0.313 171 T C 0.531 175.084 174.700 -0.246 0.000 1.019 171 T CA -0.748 61.247 62.100 -0.175 0.000 1.004 171 T CB 1.827 70.623 68.868 -0.121 0.000 0.987 171 T HN 0.281 nan 8.240 nan 0.000 0.456 172 R N 3.209 123.559 120.500 -0.251 0.000 2.216 172 R HA 0.485 4.825 4.340 0.001 0.000 0.332 172 R C -0.463 175.713 176.300 -0.207 0.000 1.056 172 R CA -0.369 55.564 56.100 -0.278 0.000 0.901 172 R CB 0.348 30.479 30.300 -0.281 0.000 1.039 172 R HN 0.397 nan 8.270 nan 0.000 0.456 173 V N 5.347 125.133 119.914 -0.213 0.000 2.555 173 V HA 0.034 4.154 4.120 0.001 0.000 0.286 173 V C 0.687 176.625 176.094 -0.261 0.000 1.044 173 V CA 0.375 62.525 62.300 -0.249 0.000 1.026 173 V CB 1.412 33.060 31.823 -0.291 0.000 0.981 173 V HN 0.941 nan 8.190 nan 0.000 0.480 174 E N 1.973 122.010 120.200 -0.272 0.000 2.434 174 E HA 0.185 4.535 4.350 0.001 0.000 0.207 174 E C -0.164 176.297 176.600 -0.231 0.000 0.929 174 E CA 0.043 56.329 56.400 -0.190 0.000 1.001 174 E CB 0.755 30.385 29.700 -0.116 0.000 1.016 174 E HN 0.721 nan 8.360 nan 0.000 0.502 175 D N -1.118 119.033 120.400 -0.415 0.000 2.622 175 D HA 0.312 4.952 4.640 0.001 0.000 0.255 175 D C -1.708 174.246 176.300 -0.577 0.000 1.246 175 D CA -0.589 53.211 54.000 -0.335 0.000 0.795 175 D CB 1.332 42.067 40.800 -0.109 0.000 1.369 175 D HN -0.199 nan 8.370 nan 0.000 0.425 176 F N 0.452 120.401 119.950 -0.001 0.000 2.577 176 F HA 0.428 4.956 4.527 0.001 0.000 0.318 176 F C -0.110 175.669 175.800 -0.035 0.000 1.065 176 F CA -0.830 57.159 58.000 -0.018 0.000 0.929 176 F CB 1.952 40.936 39.000 -0.026 0.000 1.237 176 F HN -0.045 nan 8.300 nan 0.000 0.468 177 D N 2.502 122.985 120.400 0.137 0.000 2.473 177 D HA 0.372 5.012 4.640 0.001 0.000 0.253 177 D C -1.310 174.987 176.300 -0.005 0.000 1.233 177 D CA -0.199 53.829 54.000 0.046 0.000 0.908 177 D CB 0.868 41.684 40.800 0.028 0.000 1.170 177 D HN 0.220 nan 8.370 nan 0.000 0.558 178 I N 2.168 122.676 120.570 -0.103 0.000 2.377 178 I HA 0.413 4.583 4.170 0.001 0.000 0.293 178 I C 0.436 176.459 176.117 -0.156 0.000 0.987 178 I CA -0.603 60.562 61.300 -0.225 0.000 1.185 178 I CB 1.163 38.780 38.000 -0.638 0.000 1.341 178 I HN 0.181 nan 8.210 nan 0.000 0.455 179 S N 7.127 122.783 115.700 -0.073 0.000 2.638 179 S HA 0.510 4.981 4.470 0.001 0.000 0.302 179 S C -1.661 172.956 174.600 0.028 0.000 1.096 179 S CA -1.050 57.148 58.200 -0.004 0.000 0.953 179 S CB 2.088 65.296 63.200 0.012 0.000 1.107 179 S HN 0.458 nan 8.310 nan 0.000 0.503 180 P HA -0.127 nan 4.420 nan 0.000 0.218 180 P C 0.186 177.514 177.300 0.047 0.000 1.146 180 P CA 1.458 64.595 63.100 0.061 0.000 0.813 180 P CB -0.097 31.631 31.700 0.047 0.000 0.778 181 D N -1.555 118.869 120.400 0.039 0.000 2.535 181 D HA 0.121 4.762 4.640 0.001 0.000 0.229 181 D C 0.037 176.371 176.300 0.056 0.000 1.238 181 D CA -0.447 53.579 54.000 0.042 0.000 0.824 181 D CB 0.018 40.838 40.800 0.033 0.000 1.045 181 D HN 0.167 nan 8.370 nan 0.000 0.500 182 S N -0.992 114.739 115.700 0.052 0.000 2.595 182 S HA 0.594 5.064 4.470 0.001 0.000 0.270 182 S C -0.928 173.696 174.600 0.041 0.000 1.145 182 S CA -0.568 57.677 58.200 0.075 0.000 0.825 182 S CB 1.534 64.797 63.200 0.105 0.000 1.107 182 S HN 0.506 nan 8.310 nan 0.000 0.461 183 V N -1.110 118.835 119.914 0.053 0.000 2.914 183 V HA 0.952 5.072 4.120 0.001 0.000 0.314 183 V C -0.755 175.381 176.094 0.071 0.000 1.084 183 V CA -0.747 61.574 62.300 0.035 0.000 0.963 183 V CB 1.528 33.367 31.823 0.027 0.000 1.025 183 V HN 1.298 nan 8.190 nan 0.000 0.432 184 K N 3.044 123.492 120.400 0.079 0.000 2.498 184 K HA 0.784 5.104 4.320 0.001 0.000 0.254 184 K C -1.363 175.287 176.600 0.083 0.000 0.933 184 K CA -0.823 55.514 56.287 0.083 0.000 0.806 184 K CB 2.471 35.004 32.500 0.056 0.000 1.301 184 K HN 1.040 nan 8.250 nan 0.000 0.432 185 I N -0.994 119.614 120.570 0.063 0.000 2.892 185 I HA 0.586 4.757 4.170 0.001 0.000 0.306 185 I C -0.866 175.232 176.117 -0.030 0.000 1.078 185 I CA -0.772 60.511 61.300 -0.028 0.000 1.032 185 I CB 2.222 40.206 38.000 -0.027 0.000 1.229 185 I HN 0.395 nan 8.210 nan 0.000 0.435 186 E N 2.929 123.066 120.200 -0.105 0.000 2.171 186 E HA 0.536 4.886 4.350 0.001 0.000 0.271 186 E C -0.934 175.628 176.600 -0.064 0.000 0.916 186 E CA -0.313 56.038 56.400 -0.081 0.000 0.774 186 E CB 2.343 31.986 29.700 -0.096 0.000 1.128 186 E HN 0.856 nan 8.360 nan 0.000 0.403 187 T N -2.132 112.403 114.554 -0.031 0.000 2.894 187 T HA 0.545 4.896 4.350 0.001 0.000 0.309 187 T C 0.941 175.630 174.700 -0.018 0.000 1.208 187 T CA -0.226 61.872 62.100 -0.002 0.000 1.016 187 T CB 1.664 70.600 68.868 0.113 0.000 1.192 187 T HN 0.242 nan 8.240 nan 0.000 0.491 188 A N 2.012 124.822 122.820 -0.017 0.000 1.884 188 A HA -0.166 4.155 4.320 0.001 0.000 0.219 188 A C 1.747 179.322 177.584 -0.014 0.000 1.197 188 A CA 2.100 54.125 52.037 -0.020 0.000 0.637 188 A CB -1.364 17.625 19.000 -0.018 0.000 0.827 188 A HN 0.939 nan 8.150 nan 0.000 0.450 189 N N -0.347 118.362 118.700 0.015 0.000 2.421 189 N HA 0.364 5.104 4.740 0.001 0.000 0.201 189 N C 0.299 175.798 175.510 -0.019 0.000 1.198 189 N CA 0.244 53.307 53.050 0.022 0.000 0.838 189 N CB 0.146 38.672 38.487 0.066 0.000 1.011 189 N HN 0.670 nan 8.380 nan 0.000 0.463 190 G N -0.428 108.306 108.800 -0.108 0.000 2.316 190 G HA2 -0.078 3.883 3.960 0.001 0.000 0.468 190 G HA3 -0.078 3.883 3.960 0.001 0.000 0.468 190 G C -1.176 173.389 174.900 -0.557 0.000 1.523 190 G CA -0.911 44.003 45.100 -0.311 0.000 0.972 190 G HN -0.004 nan 8.290 nan 0.000 0.667 191 S N -0.045 115.358 115.700 -0.494 0.000 2.585 191 S HA 0.770 5.240 4.470 0.001 0.000 0.277 191 S C -0.895 173.351 174.600 -0.591 0.000 1.241 191 S CA -0.175 57.788 58.200 -0.396 0.000 1.041 191 S CB 0.725 63.820 63.200 -0.175 0.000 0.987 191 S HN 0.461 nan 8.310 nan 0.000 0.512 192 Y N 0.628 120.948 120.300 0.032 0.000 2.446 192 Y HA 0.538 5.088 4.550 0.001 0.000 0.345 192 Y C 0.761 176.707 175.900 0.077 0.000 0.984 192 Y CA -0.903 57.248 58.100 0.085 0.000 1.058 192 Y CB 1.804 40.304 38.460 0.067 0.000 1.220 192 Y HN 0.656 nan 8.280 nan 0.000 0.455 193 T N -0.434 114.269 114.554 0.249 0.000 2.924 193 T HA 1.000 5.350 4.350 0.001 0.000 0.291 193 T C -0.580 174.112 174.700 -0.014 0.000 1.045 193 T CA -0.598 61.600 62.100 0.163 0.000 1.015 193 T CB 2.070 71.079 68.868 0.236 0.000 1.103 193 T HN 1.028 nan 8.240 nan 0.000 0.496 194 A N 0.889 123.665 122.820 -0.074 0.000 2.536 194 A HA 0.671 4.992 4.320 0.001 0.000 0.293 194 A C -0.232 177.347 177.584 -0.008 0.000 1.119 194 A CA -0.654 51.226 52.037 -0.263 0.000 0.654 194 A CB 0.648 19.599 19.000 -0.082 0.000 1.291 194 A HN 0.691 nan 8.150 nan 0.000 0.439 195 D N 0.152 120.565 120.400 0.022 0.000 2.271 195 D HA 0.148 4.788 4.640 0.001 0.000 0.206 195 D C -0.025 176.305 176.300 0.049 0.000 0.967 195 D CA 1.227 55.283 54.000 0.093 0.000 0.867 195 D CB 0.330 41.197 40.800 0.113 0.000 0.960 195 D HN 0.309 nan 8.370 nan 0.000 0.509 196 K N 0.287 120.702 120.400 0.026 0.000 2.477 196 K HA 0.521 4.841 4.320 0.001 0.000 0.255 196 K C -1.093 175.512 176.600 0.008 0.000 0.952 196 K CA -0.928 55.369 56.287 0.018 0.000 0.826 196 K CB 2.942 35.452 32.500 0.016 0.000 1.331 196 K HN -0.079 nan 8.250 nan 0.000 0.437 197 L N 1.917 123.143 121.223 0.005 0.000 2.410 197 L HA 0.585 4.925 4.340 0.001 0.000 0.270 197 L C -1.401 175.468 176.870 -0.002 0.000 0.983 197 L CA -0.451 54.392 54.840 0.005 0.000 0.822 197 L CB 1.461 43.525 42.059 0.009 0.000 1.285 197 L HN 0.602 nan 8.230 nan 0.000 0.409 198 I N 5.225 125.794 120.570 -0.002 0.000 2.433 198 I HA 0.495 4.665 4.170 0.001 0.000 0.292 198 I C -0.922 175.201 176.117 0.009 0.000 1.001 198 I CA -0.920 60.379 61.300 -0.003 0.000 1.119 198 I CB 2.052 40.043 38.000 -0.015 0.000 1.289 198 I HN 0.282 nan 8.210 nan 0.000 0.438 199 V N 5.009 124.927 119.914 0.007 0.000 2.378 199 V HA 0.372 4.492 4.120 0.001 0.000 0.288 199 V C -0.045 176.085 176.094 0.058 0.000 1.016 199 V CA -0.376 61.938 62.300 0.024 0.000 0.840 199 V CB 1.345 33.136 31.823 -0.053 0.000 0.994 199 V HN 0.865 nan 8.190 nan 0.000 0.431 200 S N 3.628 119.380 115.700 0.086 0.000 2.407 200 S HA 0.405 4.875 4.470 0.001 0.000 0.166 200 S C 0.021 174.714 174.600 0.155 0.000 1.445 200 S CA -0.582 57.687 58.200 0.115 0.000 1.260 200 S CB 0.262 63.501 63.200 0.066 0.000 1.401 200 S HN 0.579 nan 8.310 nan 0.000 0.379 201 M N 2.064 121.783 119.600 0.198 0.000 2.581 201 M HA 0.286 4.767 4.480 0.001 0.000 0.224 201 M C 1.575 178.112 176.300 0.395 0.000 1.171 201 M CA 0.405 55.866 55.300 0.268 0.000 0.993 201 M CB -0.503 32.265 32.600 0.281 0.000 1.685 201 M HN 0.866 nan 8.290 nan 0.000 0.479 202 G N 1.611 110.608 108.800 0.329 0.000 2.634 202 G HA2 -0.422 3.538 3.960 0.001 0.000 0.309 202 G HA3 -0.422 3.538 3.960 0.001 0.000 0.309 202 G C 0.931 176.011 174.900 0.300 0.000 1.265 202 G CA 0.583 45.887 45.100 0.340 0.000 0.998 202 G HN 0.508 nan 8.290 nan 0.000 0.551 203 A N -1.354 121.608 122.820 0.236 0.000 2.032 203 A HA -0.059 4.262 4.320 0.001 0.000 0.221 203 A C 2.115 179.653 177.584 -0.078 0.000 1.165 203 A CA 2.276 54.294 52.037 -0.032 0.000 0.645 203 A CB -0.548 18.248 19.000 -0.341 0.000 0.807 203 A HN 0.728 nan 8.150 nan 0.000 0.453 204 W N -0.042 121.333 121.300 0.126 0.000 2.937 204 W HA -0.019 4.642 4.660 0.001 0.000 0.245 204 W C 1.529 178.110 176.519 0.104 0.000 1.306 204 W CA 0.567 57.979 57.345 0.111 0.000 1.470 204 W CB -0.684 28.847 29.460 0.119 0.000 1.132 204 W HN 0.590 nan 8.180 nan 0.000 0.675 205 N N 0.565 119.430 118.700 0.275 0.000 2.223 205 N HA -0.179 4.561 4.740 0.001 0.000 0.185 205 N C 2.006 177.592 175.510 0.126 0.000 1.016 205 N CA 1.946 55.107 53.050 0.186 0.000 0.863 205 N CB -0.219 38.354 38.487 0.144 0.000 0.983 205 N HN -0.070 nan 8.380 nan 0.000 0.429 206 S N 0.402 116.154 115.700 0.087 0.000 2.474 206 S HA -0.046 4.424 4.470 0.001 0.000 0.235 206 S C 1.411 176.042 174.600 0.052 0.000 0.997 206 S CA 0.834 59.059 58.200 0.042 0.000 0.949 206 S CB 0.030 63.226 63.200 -0.008 0.000 0.766 206 S HN 0.286 nan 8.310 nan 0.000 0.517 207 K N -0.601 119.857 120.400 0.096 0.000 2.399 207 K HA 0.341 4.662 4.320 0.001 0.000 0.196 207 K C 0.546 177.237 176.600 0.152 0.000 1.103 207 K CA -0.021 56.334 56.287 0.112 0.000 0.986 207 K CB 0.192 32.773 32.500 0.135 0.000 0.952 207 K HN 0.201 nan 8.250 nan 0.000 0.541 208 L N 0.630 121.970 121.223 0.195 0.000 2.731 208 L HA 0.205 4.545 4.340 0.001 0.000 0.240 208 L C 1.456 178.452 176.870 0.210 0.000 1.120 208 L CA 0.703 55.681 54.840 0.230 0.000 0.913 208 L CB -0.016 42.225 42.059 0.304 0.000 1.213 208 L HN 0.055 nan 8.230 nan 0.000 0.515 209 L N -0.375 120.928 121.223 0.133 0.000 2.362 209 L HA -0.141 4.200 4.340 0.001 0.000 0.219 209 L C 2.444 179.360 176.870 0.077 0.000 1.134 209 L CA 1.157 56.038 54.840 0.069 0.000 0.807 209 L CB -0.367 41.714 42.059 0.036 0.000 0.927 209 L HN 0.420 nan 8.230 nan 0.000 0.447 210 S N -0.933 114.825 115.700 0.096 0.000 2.419 210 S HA -0.142 4.329 4.470 0.001 0.000 0.233 210 S C 1.822 176.493 174.600 0.119 0.000 1.016 210 S CA 0.599 58.853 58.200 0.091 0.000 0.974 210 S CB -0.197 63.051 63.200 0.080 0.000 0.786 210 S HN 0.270 nan 8.310 nan 0.000 0.492 211 K N 1.014 121.514 120.400 0.166 0.000 2.504 211 K HA 0.234 4.554 4.320 0.001 0.000 0.195 211 K C 0.936 177.658 176.600 0.204 0.000 1.036 211 K CA 0.430 56.853 56.287 0.227 0.000 0.984 211 K CB -0.351 32.382 32.500 0.389 0.000 0.788 211 K HN 0.497 nan 8.250 nan 0.000 0.488 212 L N 0.355 121.649 121.223 0.118 0.000 3.066 212 L HA 0.182 4.522 4.340 0.001 0.000 0.265 212 L C 0.318 177.336 176.870 0.246 0.000 1.232 212 L CA -0.176 54.727 54.840 0.105 0.000 1.031 212 L CB -0.304 41.761 42.059 0.009 0.000 1.379 212 L HN 0.282 nan 8.230 nan 0.000 0.563 213 N N 0.854 119.654 118.700 0.166 0.000 2.741 213 N HA -0.188 4.552 4.740 0.001 0.000 0.250 213 N C -0.418 175.160 175.510 0.112 0.000 1.115 213 N CA 0.103 53.241 53.050 0.148 0.000 0.724 213 N CB -0.445 38.149 38.487 0.179 0.000 1.090 213 N HN 0.308 nan 8.380 nan 0.000 0.558 214 L N 0.469 121.737 121.223 0.075 0.000 2.331 214 L HA 0.400 4.740 4.340 0.001 0.000 0.275 214 L C -0.085 176.792 176.870 0.010 0.000 1.022 214 L CA -0.562 54.277 54.840 -0.002 0.000 0.812 214 L CB 1.585 43.605 42.059 -0.065 0.000 1.257 214 L HN 0.028 nan 8.230 nan 0.000 0.435 215 D N 3.616 124.013 120.400 -0.004 0.000 2.405 215 D HA 0.418 5.058 4.640 0.001 0.000 0.264 215 D C -0.975 175.322 176.300 -0.004 0.000 1.240 215 D CA -0.130 53.873 54.000 0.005 0.000 0.893 215 D CB 0.473 41.279 40.800 0.010 0.000 1.198 215 D HN 0.225 nan 8.370 nan 0.000 0.514 216 I N 2.526 123.094 120.570 -0.004 0.000 2.433 216 I HA 0.378 4.549 4.170 0.001 0.000 0.292 216 I C -2.115 174.005 176.117 0.005 0.000 1.001 216 I CA -2.328 58.969 61.300 -0.005 0.000 1.119 216 I CB 2.203 40.194 38.000 -0.015 0.000 1.289 216 I HN 0.040 nan 8.210 nan 0.000 0.438 217 P HA 0.275 nan 4.420 nan 0.000 0.266 217 P C -1.167 176.144 177.300 0.019 0.000 1.215 217 P CA 0.208 63.315 63.100 0.012 0.000 0.763 217 P CB 0.317 32.025 31.700 0.014 0.000 0.806 218 L N 3.340 124.574 121.223 0.017 0.000 2.482 218 L HA 0.388 4.728 4.340 0.001 0.000 0.269 218 L C -0.317 176.561 176.870 0.013 0.000 0.967 218 L CA -0.716 54.142 54.840 0.029 0.000 0.851 218 L CB 2.300 44.377 42.059 0.029 0.000 1.242 218 L HN 0.187 nan 8.230 nan 0.000 0.404 219 Q N 5.381 125.204 119.800 0.037 0.000 2.348 219 Q HA 0.526 4.867 4.340 0.001 0.000 0.265 219 Q C -2.682 173.294 176.000 -0.039 0.000 0.998 219 Q CA -1.786 53.989 55.803 -0.046 0.000 0.831 219 Q CB 2.240 30.941 28.738 -0.062 0.000 1.251 219 Q HN 0.156 nan 8.270 nan 0.000 0.456 220 P HA 0.222 nan 4.420 nan 0.000 0.279 220 P C -1.428 175.711 177.300 -0.268 0.000 1.239 220 P CA -0.035 63.003 63.100 -0.104 0.000 0.789 220 P CB 0.533 32.128 31.700 -0.175 0.000 0.933 221 Y N 0.328 120.557 120.300 -0.120 0.000 2.462 221 Y HA 0.449 4.999 4.550 0.000 0.000 0.346 221 Y C 0.794 176.529 175.900 -0.276 0.000 0.976 221 Y CA -0.925 57.043 58.100 -0.220 0.000 1.044 221 Y CB 2.186 40.494 38.460 -0.254 0.000 1.230 221 Y HN 0.157 nan 8.280 nan 0.000 0.455 222 R N 3.104 123.498 120.500 -0.176 0.000 2.216 222 R HA 0.296 4.636 4.340 0.001 0.000 0.332 222 R C -1.255 174.864 176.300 -0.302 0.000 1.056 222 R CA -0.328 55.647 56.100 -0.210 0.000 0.901 222 R CB 0.427 30.596 30.300 -0.219 0.000 1.039 222 R HN 0.613 nan 8.270 nan 0.000 0.456 223 Q N 4.404 124.024 119.800 -0.301 0.000 2.310 223 Q HA 0.244 4.584 4.340 0.001 0.000 0.270 223 Q C -0.456 175.472 176.000 -0.121 0.000 1.025 223 Q CA -0.701 54.890 55.803 -0.354 0.000 0.772 223 Q CB 2.096 30.357 28.738 -0.795 0.000 1.253 223 Q HN 0.591 nan 8.270 nan 0.000 0.450 224 V N -0.120 119.785 119.914 -0.016 0.000 2.966 224 V HA 0.922 5.043 4.120 0.001 0.000 0.317 224 V C 0.055 176.276 176.094 0.213 0.000 1.070 224 V CA -0.740 61.653 62.300 0.154 0.000 1.008 224 V CB 1.830 33.777 31.823 0.206 0.000 1.070 224 V HN 0.500 nan 8.190 nan 0.000 0.457 225 V N -0.793 119.281 119.914 0.268 0.000 3.049 225 V HA 1.052 5.172 4.120 0.001 0.000 0.309 225 V C 0.001 176.140 176.094 0.076 0.000 1.148 225 V CA 0.058 62.442 62.300 0.141 0.000 0.990 225 V CB 1.233 33.070 31.823 0.024 0.000 1.039 225 V HN 1.579 nan 8.190 nan 0.000 0.430 226 G N 1.174 109.959 108.800 -0.026 0.000 2.571 226 G HA2 0.753 4.713 3.960 0.001 0.000 0.304 226 G HA3 0.753 4.713 3.960 0.001 0.000 0.304 226 G C -1.781 172.904 174.900 -0.359 0.000 1.314 226 G CA -0.714 44.194 45.100 -0.320 0.000 0.975 226 G HN 0.640 nan 8.290 nan 0.000 0.485 227 F N 0.561 120.167 119.950 -0.573 0.000 2.444 227 F HA 0.605 5.133 4.527 0.001 0.000 0.342 227 F C -0.483 174.991 175.800 -0.544 0.000 1.121 227 F CA -0.602 57.209 58.000 -0.315 0.000 0.997 227 F CB 2.009 40.880 39.000 -0.214 0.000 1.130 227 F HN 0.216 nan 8.300 nan 0.000 0.454 228 F N 0.962 120.954 119.950 0.070 0.000 2.520 228 F HA 0.350 4.877 4.527 0.001 0.000 0.322 228 F C 0.173 175.971 175.800 -0.004 0.000 1.103 228 F CA -1.248 56.758 58.000 0.011 0.000 0.926 228 F CB 1.500 40.478 39.000 -0.036 0.000 1.154 228 F HN 0.318 nan 8.300 nan 0.000 0.453 229 E N 1.731 122.024 120.200 0.155 0.000 2.465 229 E HA 0.280 4.631 4.350 0.001 0.000 0.260 229 E C -0.989 175.648 176.600 0.062 0.000 0.980 229 E CA 0.390 56.842 56.400 0.087 0.000 0.927 229 E CB 0.469 30.206 29.700 0.062 0.000 0.934 229 E HN 0.574 nan 8.360 nan 0.000 0.459 230 S N 3.064 118.789 115.700 0.040 0.000 2.667 230 S HA 0.232 4.703 4.470 0.001 0.000 0.292 230 S C -1.180 173.475 174.600 0.091 0.000 1.126 230 S CA -0.971 57.231 58.200 0.004 0.000 0.881 230 S CB 1.158 64.305 63.200 -0.088 0.000 1.132 230 S HN 0.632 nan 8.310 nan 0.000 0.492 231 D N 1.498 122.009 120.400 0.185 0.000 2.348 231 D HA 0.086 4.726 4.640 0.001 0.000 0.259 231 D C 0.866 177.263 176.300 0.163 0.000 1.296 231 D CA 0.067 54.167 54.000 0.167 0.000 0.931 231 D CB 0.416 41.327 40.800 0.185 0.000 1.067 231 D HN 0.345 nan 8.370 nan 0.000 0.503 232 E N 1.693 121.949 120.200 0.093 0.000 2.265 232 E HA -0.150 4.200 4.350 0.001 0.000 0.196 232 E C 1.703 178.325 176.600 0.036 0.000 0.996 232 E CA 0.686 57.129 56.400 0.071 0.000 0.832 232 E CB -0.083 29.653 29.700 0.060 0.000 0.756 232 E HN 0.602 nan 8.360 nan 0.000 0.491 233 S N -0.104 115.607 115.700 0.017 0.000 2.555 233 S HA -0.007 4.463 4.470 0.001 0.000 0.230 233 S C 1.593 176.163 174.600 -0.050 0.000 0.978 233 S CA 0.626 58.823 58.200 -0.005 0.000 0.934 233 S CB 0.151 63.348 63.200 -0.005 0.000 0.766 233 S HN 0.137 nan 8.310 nan 0.000 0.533 234 K N -0.799 119.523 120.400 -0.130 0.000 2.380 234 K HA 0.238 4.559 4.320 0.001 0.000 0.200 234 K C 0.496 176.800 176.600 -0.492 0.000 1.201 234 K CA 0.356 56.436 56.287 -0.344 0.000 0.916 234 K CB 0.132 32.233 32.500 -0.664 0.000 1.187 234 K HN 0.414 nan 8.250 nan 0.000 0.498 235 Y N 1.089 121.260 120.300 -0.215 0.000 2.468 235 Y HA 0.229 4.779 4.550 0.001 0.000 0.268 235 Y C 0.812 176.621 175.900 -0.153 0.000 1.177 235 Y CA -0.398 57.398 58.100 -0.507 0.000 1.265 235 Y CB 0.797 38.876 38.460 -0.636 0.000 1.103 235 Y HN -0.125 nan 8.280 nan 0.000 0.522 236 S N 0.768 116.512 115.700 0.073 0.000 2.580 236 S HA -0.006 4.464 4.470 0.001 0.000 0.274 236 S C 1.352 176.017 174.600 0.109 0.000 1.329 236 S CA -0.369 57.877 58.200 0.076 0.000 1.036 236 S CB 0.621 63.865 63.200 0.074 0.000 0.919 236 S HN 0.566 nan 8.310 nan 0.000 0.515 237 N N 2.974 121.688 118.700 0.022 0.000 2.289 237 N HA -0.136 4.605 4.740 0.001 0.000 0.184 237 N C 0.850 176.443 175.510 0.138 0.000 1.016 237 N CA 1.902 54.985 53.050 0.056 0.000 0.872 237 N CB -0.161 38.345 38.487 0.031 0.000 0.973 237 N HN 0.627 nan 8.380 nan 0.000 0.433 238 D N -0.163 120.312 120.400 0.126 0.000 2.218 238 D HA -0.127 4.513 4.640 0.001 0.000 0.204 238 D C 0.991 177.356 176.300 0.108 0.000 0.976 238 D CA 0.726 54.796 54.000 0.117 0.000 0.853 238 D CB -0.072 40.788 40.800 0.099 0.000 0.939 238 D HN 0.400 nan 8.370 nan 0.000 0.481 239 I N 0.685 121.324 120.570 0.115 0.000 3.889 239 I HA -0.000 4.170 4.170 0.001 0.000 0.332 239 I C -0.651 175.556 176.117 0.150 0.000 1.493 239 I CA 0.089 61.453 61.300 0.107 0.000 1.158 239 I CB -0.189 37.859 38.000 0.079 0.000 1.117 239 I HN -0.227 nan 8.210 nan 0.000 0.411 240 D N 0.107 120.613 120.400 0.176 0.000 2.945 240 D HA -0.306 4.334 4.640 0.001 0.000 0.225 240 D C 0.136 176.606 176.300 0.283 0.000 1.158 240 D CA 0.713 54.843 54.000 0.217 0.000 0.805 240 D CB -1.891 39.019 40.800 0.182 0.000 1.098 240 D HN 0.348 nan 8.370 nan 0.000 0.426 241 F N 1.492 121.532 119.950 0.150 0.000 2.538 241 F HA 0.279 4.807 4.527 0.001 0.000 0.371 241 F C -1.617 174.233 175.800 0.083 0.000 1.087 241 F CA -1.088 56.986 58.000 0.122 0.000 1.250 241 F CB 0.801 39.849 39.000 0.081 0.000 1.110 241 F HN -0.154 nan 8.300 nan 0.000 0.570 242 P HA 0.274 nan 4.420 nan 0.000 0.280 242 P C -0.500 176.770 177.300 -0.049 0.000 1.272 242 P CA -0.391 62.588 63.100 -0.202 0.000 0.819 242 P CB 1.111 32.640 31.700 -0.285 0.000 1.122 243 G N 0.040 108.838 108.800 -0.003 0.000 2.599 243 G HA2 0.565 4.526 3.960 0.001 0.000 0.264 243 G HA3 0.565 4.526 3.960 0.001 0.000 0.264 243 G C -0.949 173.891 174.900 -0.100 0.000 1.200 243 G CA -0.472 44.539 45.100 -0.149 0.000 0.896 243 G HN 0.588 nan 8.290 nan 0.000 0.536 244 F N -2.335 117.416 119.950 -0.331 0.000 2.719 244 F HA 0.686 5.213 4.527 0.000 0.000 0.309 244 F C -0.897 174.725 175.800 -0.296 0.000 1.138 244 F CA -1.639 56.178 58.000 -0.306 0.000 0.943 244 F CB 2.032 40.835 39.000 -0.330 0.000 1.304 244 F HN 0.604 nan 8.300 nan 0.000 0.445 245 M N 4.496 124.047 119.600 -0.082 0.000 2.183 245 M HA 0.700 5.180 4.480 0.001 0.000 0.277 245 M C -2.056 174.193 176.300 -0.085 0.000 0.995 245 M CA -0.593 54.629 55.300 -0.129 0.000 0.969 245 M CB 1.779 34.275 32.600 -0.173 0.000 1.659 245 M HN 1.007 nan 8.290 nan 0.000 0.462 246 V N 1.074 120.897 119.914 -0.152 0.000 3.102 246 V HA 0.758 4.879 4.120 0.001 0.000 0.312 246 V C -1.265 174.811 176.094 -0.030 0.000 1.135 246 V CA -0.653 61.515 62.300 -0.221 0.000 1.022 246 V CB 2.068 33.418 31.823 -0.788 0.000 1.056 246 V HN 0.936 nan 8.190 nan 0.000 0.436 247 E N 1.396 121.648 120.200 0.088 0.000 2.165 247 E HA 0.687 5.037 4.350 0.001 0.000 0.266 247 E C -0.806 175.919 176.600 0.209 0.000 0.889 247 E CA -0.708 55.771 56.400 0.132 0.000 0.756 247 E CB 2.002 31.770 29.700 0.113 0.000 1.131 247 E HN 1.063 nan 8.360 nan 0.000 0.411 248 V N 1.478 121.557 119.914 0.276 0.000 3.103 248 V HA 0.556 4.676 4.120 0.001 0.000 0.318 248 V C -2.120 174.136 176.094 0.270 0.000 1.114 248 V CA -1.935 60.560 62.300 0.324 0.000 1.020 248 V CB 1.084 33.134 31.823 0.378 0.000 1.085 248 V HN 0.589 nan 8.190 nan 0.000 0.446 249 P HA -0.130 nan 4.420 nan 0.000 0.216 249 P C 0.806 178.220 177.300 0.190 0.000 1.154 249 P CA 1.718 64.933 63.100 0.193 0.000 0.865 249 P CB -0.019 31.791 31.700 0.184 0.000 0.789 250 N N -0.794 118.053 118.700 0.246 0.000 2.313 250 N HA 0.223 4.963 4.740 0.001 0.000 0.207 250 N C 0.956 176.654 175.510 0.314 0.000 1.141 250 N CA 0.831 54.028 53.050 0.246 0.000 0.830 250 N CB 0.635 39.260 38.487 0.229 0.000 1.008 250 N HN 0.186 nan 8.380 nan 0.000 0.481 251 G N 0.048 109.018 108.800 0.282 0.000 2.346 251 G HA2 0.035 3.995 3.960 0.001 0.000 0.294 251 G HA3 0.035 3.995 3.960 0.001 0.000 0.294 251 G C -1.552 173.452 174.900 0.173 0.000 1.294 251 G CA -0.942 44.290 45.100 0.219 0.000 0.962 251 G HN 0.039 nan 8.290 nan 0.000 0.508 252 I N 0.385 120.968 120.570 0.020 0.000 2.412 252 I HA 0.609 4.779 4.170 0.001 0.000 0.296 252 I C -0.678 175.377 176.117 -0.103 0.000 0.987 252 I CA -0.742 60.542 61.300 -0.026 0.000 1.180 252 I CB 1.668 39.582 38.000 -0.143 0.000 1.340 252 I HN 0.494 nan 8.210 nan 0.000 0.455 253 Y N 4.700 124.960 120.300 -0.065 0.000 2.545 253 Y HA 0.550 5.100 4.550 0.001 0.000 0.348 253 Y C -0.679 175.070 175.900 -0.251 0.000 1.002 253 Y CA -0.793 57.172 58.100 -0.225 0.000 1.039 253 Y CB 2.078 40.108 38.460 -0.716 0.000 1.271 253 Y HN 0.433 nan 8.280 nan 0.000 0.467 254 Y N -0.933 119.221 120.300 -0.244 0.000 2.553 254 Y HA 1.003 5.553 4.550 0.001 0.000 0.347 254 Y C -0.474 174.902 175.900 -0.873 0.000 1.019 254 Y CA -1.630 56.120 58.100 -0.582 0.000 1.032 254 Y CB 1.775 39.911 38.460 -0.539 0.000 1.284 254 Y HN 0.727 nan 8.280 nan 0.000 0.466 255 G N 0.947 108.699 108.800 -1.747 0.000 2.608 255 G HA2 0.653 4.613 3.960 0.001 0.000 0.291 255 G HA3 0.653 4.613 3.960 0.001 0.000 0.291 255 G C -2.409 171.650 174.900 -1.402 0.000 1.425 255 G CA -1.152 43.043 45.100 -1.508 0.000 0.787 255 G HN 0.569 nan 8.290 nan 0.000 0.484 256 F N 0.508 120.262 119.950 -0.328 0.000 2.576 256 F HA 0.618 5.145 4.527 0.001 0.000 0.313 256 F C -1.981 173.845 175.800 0.044 0.000 1.078 256 F CA -1.930 56.017 58.000 -0.089 0.000 0.921 256 F CB 2.971 41.955 39.000 -0.027 0.000 1.232 256 F HN 0.245 nan 8.300 nan 0.000 0.459 257 P HA 0.035 nan 4.420 nan 0.000 0.274 257 P C -0.500 176.657 177.300 -0.239 0.000 1.246 257 P CA -0.304 62.861 63.100 0.108 0.000 0.795 257 P CB 1.313 33.067 31.700 0.090 0.000 1.006 258 S N 0.570 116.208 115.700 -0.104 0.000 2.531 258 S HA 0.285 4.756 4.470 0.001 0.000 0.279 258 S C -0.810 173.709 174.600 -0.136 0.000 1.305 258 S CA -0.403 57.771 58.200 -0.042 0.000 1.058 258 S CB -1.080 62.153 63.200 0.054 0.000 0.899 258 S HN 0.202 nan 8.310 nan 0.000 0.493 259 F N 2.920 122.985 119.950 0.191 0.000 2.411 259 F HA 0.497 5.025 4.527 0.000 0.000 0.352 259 F C 1.432 177.299 175.800 0.111 0.000 1.123 259 F CA -0.165 57.934 58.000 0.166 0.000 1.044 259 F CB 1.403 40.527 39.000 0.206 0.000 1.135 259 F HN 0.864 nan 8.300 nan 0.000 0.461 260 G N 2.183 111.132 108.800 0.248 0.000 2.341 260 G HA2 -0.021 3.939 3.960 0.001 0.000 0.292 260 G HA3 -0.021 3.939 3.960 0.001 0.000 0.292 260 G C 1.054 176.023 174.900 0.115 0.000 1.021 260 G CA 0.559 45.748 45.100 0.148 0.000 0.905 260 G HN 1.769 nan 8.290 nan 0.000 0.508 261 G N -2.318 106.551 108.800 0.115 0.000 2.153 261 G HA2 -0.180 3.780 3.960 0.001 0.000 0.252 261 G HA3 -0.180 3.780 3.960 0.001 0.000 0.252 261 G C 2.039 176.996 174.900 0.096 0.000 0.994 261 G CA 1.625 46.779 45.100 0.090 0.000 0.698 261 G HN 2.288 nan 8.290 nan 0.000 0.521 262 C N -0.627 118.759 119.300 0.142 0.000 2.456 262 C HA 0.543 5.003 4.460 0.001 0.000 0.279 262 C C 1.785 176.901 174.990 0.209 0.000 1.427 262 C CA 0.313 59.420 59.018 0.150 0.000 1.778 262 C CB -1.179 26.697 27.740 0.227 0.000 1.842 262 C HN 2.481 nan 8.230 nan 0.000 0.531 263 G N 0.211 109.125 108.800 0.190 0.000 2.650 263 G HA2 0.047 4.007 3.960 0.001 0.000 0.686 263 G HA3 0.047 4.007 3.960 0.001 0.000 0.686 263 G C -0.820 174.185 174.900 0.175 0.000 1.205 263 G CA -0.233 44.971 45.100 0.172 0.000 0.781 263 G HN 1.156 nan 8.290 nan 0.000 0.648 264 L N 0.695 121.972 121.223 0.091 0.000 2.490 264 L HA 0.600 4.941 4.340 0.001 0.000 0.274 264 L C 0.765 177.678 176.870 0.072 0.000 1.201 264 L CA -0.114 54.764 54.840 0.063 0.000 0.869 264 L CB 0.431 42.450 42.059 -0.067 0.000 1.123 264 L HN 0.766 nan 8.230 nan 0.000 0.484 265 K N 4.945 125.332 120.400 -0.022 0.000 2.164 265 K HA 0.620 4.940 4.320 0.001 0.000 0.258 265 K C -1.622 174.958 176.600 -0.033 0.000 0.951 265 K CA -0.798 55.314 56.287 -0.292 0.000 0.844 265 K CB 1.585 33.584 32.500 -0.835 0.000 1.099 265 K HN 0.577 nan 8.250 nan 0.000 0.435 266 L N 1.795 122.992 121.223 -0.044 0.000 2.424 266 L HA 0.735 5.075 4.340 0.001 0.000 0.258 266 L C -1.188 175.560 176.870 -0.203 0.000 0.995 266 L CA -0.082 54.700 54.840 -0.097 0.000 0.821 266 L CB 2.411 44.496 42.059 0.045 0.000 1.383 266 L HN 0.787 nan 8.230 nan 0.000 0.410 267 G N 1.225 109.674 108.800 -0.584 0.000 2.667 267 G HA2 0.424 4.385 3.960 0.001 0.000 0.298 267 G HA3 0.424 4.385 3.960 0.001 0.000 0.298 267 G C -2.416 172.231 174.900 -0.421 0.000 1.377 267 G CA -0.397 44.338 45.100 -0.609 0.000 0.964 267 G HN 0.444 nan 8.290 nan 0.000 0.493 268 Y N 1.626 121.805 120.300 -0.202 0.000 2.385 268 Y HA 0.386 4.936 4.550 0.001 0.000 0.341 268 Y C 1.048 176.919 175.900 -0.048 0.000 0.965 268 Y CA -1.182 56.749 58.100 -0.281 0.000 1.180 268 Y CB 1.156 39.540 38.460 -0.127 0.000 1.139 268 Y HN 0.770 nan 8.280 nan 0.000 0.502 269 H N 2.423 121.485 119.070 -0.013 0.000 2.372 269 H HA -0.026 4.530 4.556 0.001 0.000 0.301 269 H C 1.640 176.873 175.328 -0.159 0.000 1.065 269 H CA 2.253 58.353 56.048 0.087 0.000 1.364 269 H CB 0.395 30.227 29.762 0.117 0.000 1.406 269 H HN 0.616 nan 8.280 nan 0.000 0.521 270 T N -2.240 112.074 114.554 -0.399 0.000 3.129 270 T HA 0.056 4.406 4.350 0.001 0.000 0.251 270 T C 0.120 174.516 174.700 -0.506 0.000 1.117 270 T CA -0.162 61.662 62.100 -0.460 0.000 1.034 270 T CB -0.409 68.286 68.868 -0.288 0.000 0.968 270 T HN 0.174 nan 8.240 nan 0.000 0.526 271 F N 0.707 120.129 119.950 -0.881 0.000 2.556 271 F HA 0.716 5.243 4.527 0.000 0.000 0.314 271 F C -0.255 175.261 175.800 -0.474 0.000 1.106 271 F CA -0.638 56.961 58.000 -0.669 0.000 0.911 271 F CB 1.692 40.224 39.000 -0.778 0.000 1.190 271 F HN 0.205 nan 8.300 nan 0.000 0.448 272 G N 3.729 111.631 108.800 -1.496 0.000 2.601 272 G HA2 0.463 4.424 3.960 0.001 0.000 0.291 272 G HA3 0.463 4.424 3.960 0.001 0.000 0.291 272 G C -2.235 172.133 174.900 -0.888 0.000 1.456 272 G CA -0.952 43.486 45.100 -1.103 0.000 0.804 272 G HN 0.585 nan 8.290 nan 0.000 0.499 273 Q N 0.751 120.176 119.800 -0.625 0.000 2.261 273 Q HA 0.408 4.749 4.340 0.001 0.000 0.252 273 Q C 0.071 175.862 176.000 -0.348 0.000 0.915 273 Q CA -0.154 55.388 55.803 -0.435 0.000 0.915 273 Q CB 1.425 29.891 28.738 -0.453 0.000 1.204 273 Q HN 0.404 nan 8.270 nan 0.000 0.421 274 K N 2.542 122.719 120.400 -0.372 0.000 2.412 274 K HA 0.325 4.645 4.320 0.001 0.000 0.281 274 K C -0.254 176.152 176.600 -0.324 0.000 1.027 274 K CA 0.018 55.985 56.287 -0.533 0.000 0.989 274 K CB 0.105 32.346 32.500 -0.431 0.000 0.935 274 K HN 0.540 nan 8.250 nan 0.000 0.475 275 I N -2.025 118.356 120.570 -0.315 0.000 3.352 275 I HA 0.379 4.549 4.170 0.001 0.000 0.316 275 I C -1.139 174.863 176.117 -0.192 0.000 1.214 275 I CA -0.943 60.239 61.300 -0.197 0.000 0.934 275 I CB 1.657 39.564 38.000 -0.154 0.000 1.310 275 I HN 0.374 nan 8.210 nan 0.000 0.475 276 D N 2.171 122.483 120.400 -0.147 0.000 2.278 276 D HA 0.404 5.044 4.640 0.001 0.000 0.245 276 D C -2.037 174.146 176.300 -0.195 0.000 1.052 276 D CA -1.980 51.928 54.000 -0.154 0.000 0.834 276 D CB 2.844 43.593 40.800 -0.087 0.000 1.194 276 D HN 0.432 nan 8.370 nan 0.000 0.481 277 P HA -0.101 nan 4.420 nan 0.000 0.223 277 P C 0.361 177.543 177.300 -0.196 0.000 1.144 277 P CA 0.892 63.660 63.100 -0.553 0.000 0.783 277 P CB 0.578 31.413 31.700 -1.441 0.000 0.771 278 D N -0.913 119.474 120.400 -0.022 0.000 2.360 278 D HA 0.008 4.649 4.640 0.001 0.000 0.210 278 D C 1.422 177.784 176.300 0.103 0.000 1.047 278 D CA 1.123 55.230 54.000 0.178 0.000 0.854 278 D CB 0.197 41.137 40.800 0.233 0.000 0.936 278 D HN 0.339 nan 8.370 nan 0.000 0.514 279 T N -2.053 112.521 114.554 0.035 0.000 3.111 279 T HA 0.215 4.566 4.350 0.001 0.000 0.284 279 T C 0.794 175.504 174.700 0.018 0.000 0.983 279 T CA -0.437 61.681 62.100 0.030 0.000 0.900 279 T CB 0.196 69.075 68.868 0.018 0.000 1.132 279 T HN 0.019 nan 8.240 nan 0.000 0.531 280 I N 2.432 123.002 120.570 0.000 0.000 2.815 280 I HA 0.182 4.353 4.170 0.001 0.000 0.291 280 I C 0.085 176.225 176.117 0.039 0.000 1.209 280 I CA -0.166 61.136 61.300 0.004 0.000 1.431 280 I CB 0.541 38.523 38.000 -0.031 0.000 1.351 280 I HN 0.258 nan 8.210 nan 0.000 0.585 281 N N 5.922 124.664 118.700 0.070 0.000 2.420 281 N HA 0.225 4.965 4.740 0.001 0.000 0.249 281 N C 0.085 175.647 175.510 0.087 0.000 1.033 281 N CA -0.590 52.503 53.050 0.072 0.000 0.944 281 N CB 0.554 39.084 38.487 0.073 0.000 1.113 281 N HN 0.549 nan 8.380 nan 0.000 0.502 282 R N 1.907 122.448 120.500 0.068 0.000 2.391 282 R HA 0.038 4.378 4.340 0.001 0.000 0.249 282 R C -0.268 176.095 176.300 0.104 0.000 0.957 282 R CA 0.108 56.259 56.100 0.084 0.000 1.093 282 R CB 0.090 30.426 30.300 0.060 0.000 1.156 282 R HN 0.628 nan 8.270 nan 0.000 0.526 283 E N 1.209 121.467 120.200 0.096 0.000 2.174 283 E HA 0.063 4.413 4.350 0.001 0.000 0.282 283 E C -1.112 175.577 176.600 0.148 0.000 0.992 283 E CA -0.601 55.865 56.400 0.111 0.000 0.803 283 E CB 0.667 30.407 29.700 0.066 0.000 1.090 283 E HN -0.062 nan 8.360 nan 0.000 0.396 284 F N 3.802 123.793 119.950 0.069 0.000 2.484 284 F HA 0.385 4.912 4.527 0.001 0.000 0.360 284 F C 1.226 177.074 175.800 0.081 0.000 1.101 284 F CA 1.273 59.324 58.000 0.085 0.000 1.251 284 F CB 0.912 39.951 39.000 0.065 0.000 1.132 284 F HN 0.692 nan 8.300 nan 0.000 0.570 285 G N 3.281 111.756 108.800 -0.541 0.000 2.213 285 G HA2 -0.293 3.667 3.960 0.001 0.000 0.236 285 G HA3 -0.293 3.667 3.960 0.001 0.000 0.236 285 G C 0.795 175.652 174.900 -0.072 0.000 0.991 285 G CA 0.483 45.462 45.100 -0.203 0.000 0.629 285 G HN 1.515 nan 8.290 nan 0.000 0.517 286 V N -2.648 117.228 119.914 -0.064 0.000 2.759 286 V HA 0.287 4.407 4.120 0.001 0.000 0.256 286 V C 1.210 177.184 176.094 -0.200 0.000 1.080 286 V CA 1.148 63.372 62.300 -0.126 0.000 1.101 286 V CB -0.694 31.018 31.823 -0.185 0.000 0.698 286 V HN 0.424 nan 8.190 nan 0.000 0.477 287 Y N 1.488 121.739 120.300 -0.082 0.000 2.341 287 Y HA 0.508 5.059 4.550 0.001 0.000 0.337 287 Y C -1.103 174.769 175.900 -0.047 0.000 1.014 287 Y CA -2.262 55.814 58.100 -0.041 0.000 1.111 287 Y CB 1.637 40.086 38.460 -0.018 0.000 1.194 287 Y HN -0.071 nan 8.280 nan 0.000 0.462 288 P HA -0.190 nan 4.420 nan 0.000 0.219 288 P C 0.282 177.636 177.300 0.091 0.000 1.146 288 P CA 1.565 64.714 63.100 0.082 0.000 0.808 288 P CB 0.456 32.196 31.700 0.067 0.000 0.779 289 E N 0.062 120.336 120.200 0.123 0.000 2.204 289 E HA -0.152 4.198 4.350 0.001 0.000 0.195 289 E C 1.720 178.390 176.600 0.117 0.000 0.990 289 E CA 0.935 57.403 56.400 0.115 0.000 0.821 289 E CB -0.812 28.969 29.700 0.134 0.000 0.750 289 E HN 0.255 nan 8.360 nan 0.000 0.477 290 D N 0.748 121.167 120.400 0.030 0.000 2.126 290 D HA -0.225 4.415 4.640 0.001 0.000 0.190 290 D C 1.826 178.148 176.300 0.036 0.000 1.001 290 D CA 1.468 55.375 54.000 -0.155 0.000 0.841 290 D CB -0.085 40.304 40.800 -0.685 0.000 0.949 290 D HN 0.345 nan 8.370 nan 0.000 0.446 291 E N -0.197 120.072 120.200 0.115 0.000 2.216 291 E HA -0.058 4.292 4.350 0.001 0.000 0.192 291 E C 1.931 178.692 176.600 0.268 0.000 0.973 291 E CA 0.629 57.247 56.400 0.364 0.000 0.851 291 E CB 0.229 30.162 29.700 0.387 0.000 0.804 291 E HN 0.214 nan 8.360 nan 0.000 0.477 292 S N 0.168 115.967 115.700 0.164 0.000 2.406 292 S HA -0.093 4.377 4.470 0.001 0.000 0.228 292 S C 1.594 176.248 174.600 0.088 0.000 1.020 292 S CA 1.170 59.435 58.200 0.109 0.000 0.965 292 S CB -0.527 62.716 63.200 0.071 0.000 0.798 292 S HN 0.286 nan 8.310 nan 0.000 0.488 293 N N 1.363 120.131 118.700 0.113 0.000 2.244 293 N HA 0.089 4.830 4.740 0.001 0.000 0.183 293 N C 1.668 177.243 175.510 0.108 0.000 1.016 293 N CA 1.226 54.319 53.050 0.071 0.000 0.866 293 N CB -0.308 38.259 38.487 0.133 0.000 0.980 293 N HN 0.379 nan 8.380 nan 0.000 0.430 294 L N 0.588 121.918 121.223 0.178 0.000 2.044 294 L HA -0.055 4.285 4.340 0.001 0.000 0.205 294 L C 2.310 179.164 176.870 -0.027 0.000 1.075 294 L CA 0.985 55.913 54.840 0.146 0.000 0.747 294 L CB -0.308 41.939 42.059 0.314 0.000 0.903 294 L HN 0.104 nan 8.230 nan 0.000 0.435 295 R N 0.161 120.636 120.500 -0.042 0.000 2.115 295 R HA -0.080 4.260 4.340 0.001 0.000 0.230 295 R C 2.428 178.668 176.300 -0.100 0.000 1.111 295 R CA 1.082 57.099 56.100 -0.139 0.000 0.976 295 R CB -0.422 29.843 30.300 -0.060 0.000 0.870 295 R HN 0.338 nan 8.270 nan 0.000 0.445 296 A N 0.936 123.728 122.820 -0.046 0.000 1.908 296 A HA -0.217 4.103 4.320 0.001 0.000 0.218 296 A C 1.927 179.455 177.584 -0.094 0.000 1.181 296 A CA 1.277 53.278 52.037 -0.060 0.000 0.627 296 A CB -0.566 18.419 19.000 -0.026 0.000 0.818 296 A HN 0.395 nan 8.150 nan 0.000 0.445 297 F N 0.348 120.139 119.950 -0.265 0.000 2.128 297 F HA -0.030 4.497 4.527 0.000 0.000 0.295 297 F C 1.904 177.608 175.800 -0.160 0.000 1.100 297 F CA 1.497 59.300 58.000 -0.328 0.000 1.260 297 F CB -0.223 38.257 39.000 -0.867 0.000 1.009 297 F HN 0.129 nan 8.300 nan 0.000 0.476 298 L N 0.783 121.961 121.223 -0.075 0.000 2.012 298 L HA -0.244 4.096 4.340 0.001 0.000 0.210 298 L C 2.615 179.323 176.870 -0.271 0.000 1.073 298 L CA 2.088 56.818 54.840 -0.184 0.000 0.748 298 L CB -1.211 40.678 42.059 -0.282 0.000 0.891 298 L HN 0.318 nan 8.230 nan 0.000 0.431 299 E N 0.250 120.302 120.200 -0.247 0.000 2.160 299 E HA -0.300 4.050 4.350 0.001 0.000 0.195 299 E C 1.903 178.323 176.600 -0.300 0.000 0.991 299 E CA 1.573 57.836 56.400 -0.229 0.000 0.810 299 E CB -0.194 29.399 29.700 -0.178 0.000 0.742 299 E HN 0.466 nan 8.360 nan 0.000 0.466 300 E N 0.285 120.230 120.200 -0.424 0.000 2.086 300 E HA -0.087 4.264 4.350 0.001 0.000 0.190 300 E C 1.131 177.222 176.600 -0.848 0.000 0.975 300 E CA 1.111 57.112 56.400 -0.664 0.000 0.813 300 E CB -0.086 29.095 29.700 -0.866 0.000 0.768 300 E HN 0.484 nan 8.360 nan 0.000 0.457 301 Y N -1.218 118.724 120.300 -0.596 0.000 2.498 301 Y HA 0.412 4.963 4.550 0.001 0.000 0.259 301 Y C 0.607 176.329 175.900 -0.297 0.000 1.086 301 Y CA 0.102 57.877 58.100 -0.542 0.000 1.287 301 Y CB 0.703 38.648 38.460 -0.860 0.000 1.146 301 Y HN -0.094 nan 8.280 nan 0.000 0.523 302 M N 1.487 121.010 119.600 -0.128 0.000 3.269 302 M HA 0.225 4.706 4.480 0.001 0.000 0.340 302 M C -2.243 173.986 176.300 -0.119 0.000 1.662 302 M CA -1.133 54.166 55.300 -0.002 0.000 0.547 302 M CB 1.478 34.075 32.600 -0.006 0.000 1.449 302 M HN -0.178 nan 8.290 nan 0.000 0.459 303 P HA -0.115 nan 4.420 nan 0.000 0.219 303 P C 1.223 178.481 177.300 -0.071 0.000 1.146 303 P CA 1.551 64.588 63.100 -0.105 0.000 0.808 303 P CB 0.122 31.763 31.700 -0.099 0.000 0.779 304 G N -0.470 108.362 108.800 0.053 0.000 2.920 304 G HA2 0.165 4.125 3.960 0.001 0.000 0.208 304 G HA3 0.165 4.125 3.960 0.001 0.000 0.208 304 G C 1.087 175.907 174.900 -0.134 0.000 1.159 304 G CA 0.453 45.623 45.100 0.118 0.000 0.784 304 G HN 0.423 nan 8.290 nan 0.000 0.535 305 A N 0.156 122.646 122.820 -0.550 0.000 2.793 305 A HA 0.389 4.710 4.320 0.001 0.000 0.301 305 A C 0.566 177.922 177.584 -0.379 0.000 1.172 305 A CA -0.526 51.084 52.037 -0.712 0.000 0.973 305 A CB -0.353 17.849 19.000 -1.329 0.000 1.164 305 A HN 0.306 nan 8.150 nan 0.000 0.542 306 N N 0.267 118.821 118.700 -0.243 0.000 2.541 306 N HA 0.261 5.002 4.740 0.001 0.000 0.297 306 N C 0.683 176.163 175.510 -0.049 0.000 1.503 306 N CA 0.076 52.994 53.050 -0.220 0.000 0.919 306 N CB 0.326 38.687 38.487 -0.210 0.000 1.305 306 N HN 0.441 nan 8.380 nan 0.000 0.501 307 G N -0.092 108.735 108.800 0.045 0.000 2.630 307 G HA2 0.127 4.087 3.960 0.001 0.000 0.223 307 G HA3 0.127 4.087 3.960 0.001 0.000 0.223 307 G C -0.207 174.803 174.900 0.184 0.000 1.434 307 G CA -0.338 44.818 45.100 0.092 0.000 1.057 307 G HN 0.302 nan 8.290 nan 0.000 0.570 308 E N -0.666 119.605 120.200 0.120 0.000 2.442 308 E HA 0.050 4.400 4.350 0.001 0.000 0.262 308 E C -0.412 176.235 176.600 0.078 0.000 1.004 308 E CA -0.384 56.075 56.400 0.098 0.000 0.928 308 E CB 0.905 30.632 29.700 0.044 0.000 0.937 308 E HN 0.200 nan 8.360 nan 0.000 0.446 309 L N 4.297 125.527 121.223 0.012 0.000 2.418 309 L HA 0.012 4.352 4.340 0.001 0.000 0.274 309 L C 0.593 177.344 176.870 -0.198 0.000 1.135 309 L CA 0.811 55.506 54.840 -0.243 0.000 0.870 309 L CB 0.466 42.395 42.059 -0.217 0.000 1.154 309 L HN 0.475 nan 8.230 nan 0.000 0.462 310 K N 4.250 124.508 120.400 -0.237 0.000 2.276 310 K HA 0.204 4.524 4.320 0.001 0.000 0.198 310 K C 0.268 176.732 176.600 -0.227 0.000 1.052 310 K CA 0.259 56.447 56.287 -0.164 0.000 0.984 310 K CB 0.404 32.844 32.500 -0.100 0.000 0.836 310 K HN 0.612 nan 8.250 nan 0.000 0.490 311 R N -0.298 120.025 120.500 -0.295 0.000 2.634 311 R HA 0.337 4.677 4.340 0.001 0.000 0.263 311 R C -1.781 174.298 176.300 -0.369 0.000 1.060 311 R CA -0.563 55.336 56.100 -0.335 0.000 0.898 311 R CB 1.707 31.696 30.300 -0.519 0.000 1.253 311 R HN 0.149 nan 8.270 nan 0.000 0.461 312 G N 0.762 109.310 108.800 -0.420 0.000 2.574 312 G HA2 0.797 4.757 3.960 0.001 0.000 0.299 312 G HA3 0.797 4.757 3.960 0.001 0.000 0.299 312 G C -1.694 173.148 174.900 -0.097 0.000 1.298 312 G CA -0.291 44.424 45.100 -0.641 0.000 0.952 312 G HN 0.706 nan 8.290 nan 0.000 0.477 313 A N -0.247 122.638 122.820 0.108 0.000 2.556 313 A HA 0.838 5.158 4.320 0.001 0.000 0.294 313 A C -1.432 176.307 177.584 0.258 0.000 1.091 313 A CA -0.598 51.555 52.037 0.193 0.000 0.704 313 A CB 2.075 21.161 19.000 0.143 0.000 1.300 313 A HN 1.307 nan 8.150 nan 0.000 0.406 314 V N 0.492 120.552 119.914 0.243 0.000 2.483 314 V HA 0.601 4.722 4.120 0.001 0.000 0.297 314 V C -0.213 175.979 176.094 0.163 0.000 1.027 314 V CA -0.422 61.988 62.300 0.183 0.000 0.855 314 V CB 0.887 32.812 31.823 0.171 0.000 0.995 314 V HN 1.381 nan 8.190 nan 0.000 0.424 315 C N 6.161 125.475 119.300 0.022 0.000 3.259 315 C HA 0.861 5.321 4.460 0.001 0.000 0.328 315 C C -0.900 174.084 174.990 -0.010 0.000 1.425 315 C CA -0.657 58.356 59.018 -0.008 0.000 1.465 315 C CB 2.028 29.592 27.740 -0.292 0.000 1.890 315 C HN 0.876 nan 8.230 nan 0.000 0.450 316 M N 2.613 122.243 119.600 0.050 0.000 2.464 316 M HA 0.518 4.998 4.480 0.001 0.000 0.308 316 M C -1.575 174.875 176.300 0.249 0.000 1.127 316 M CA -0.358 54.975 55.300 0.055 0.000 0.913 316 M CB 1.944 34.552 32.600 0.013 0.000 1.689 316 M HN 0.605 nan 8.290 nan 0.000 0.445 317 Y N 0.311 120.647 120.300 0.060 0.000 2.457 317 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 317 Y C 0.164 176.133 175.900 0.115 0.000 1.119 317 Y CA -1.586 56.563 58.100 0.082 0.000 1.143 317 Y CB 2.019 40.495 38.460 0.027 0.000 1.230 317 Y HN 0.484 nan 8.280 nan 0.000 0.469 318 T N 3.643 118.364 114.554 0.278 0.000 2.892 318 T HA 0.379 4.730 4.350 0.001 0.000 0.311 318 T C -0.477 174.329 174.700 0.177 0.000 1.033 318 T CA -0.949 61.270 62.100 0.198 0.000 0.991 318 T CB 0.334 69.289 68.868 0.145 0.000 0.981 318 T HN 0.321 nan 8.240 nan 0.000 0.457 319 K N 2.269 122.796 120.400 0.212 0.000 2.130 319 K HA 0.631 4.951 4.320 0.001 0.000 0.268 319 K C 0.682 177.346 176.600 0.107 0.000 0.983 319 K CA -0.848 55.527 56.287 0.147 0.000 0.893 319 K CB 1.173 33.753 32.500 0.134 0.000 1.066 319 K HN 0.612 nan 8.250 nan 0.000 0.450 320 T N -1.267 113.331 114.554 0.072 0.000 2.912 320 T HA 0.277 4.627 4.350 0.001 0.000 0.280 320 T C 1.435 176.158 174.700 0.038 0.000 0.989 320 T CA -0.908 61.223 62.100 0.052 0.000 0.995 320 T CB 0.625 69.525 68.868 0.053 0.000 1.077 320 T HN 0.429 nan 8.240 nan 0.000 0.531 321 L N 0.632 121.873 121.223 0.030 0.000 2.083 321 L HA -0.047 4.294 4.340 0.001 0.000 0.209 321 L C 2.019 178.885 176.870 -0.007 0.000 1.083 321 L CA 1.700 56.550 54.840 0.017 0.000 0.752 321 L CB -0.531 41.539 42.059 0.019 0.000 0.899 321 L HN 0.825 nan 8.230 nan 0.000 0.433 322 D N -1.709 118.686 120.400 -0.009 0.000 2.349 322 D HA -0.067 4.573 4.640 0.001 0.000 0.214 322 D C 0.493 176.642 176.300 -0.252 0.000 1.063 322 D CA -0.093 53.866 54.000 -0.068 0.000 0.847 322 D CB -0.097 40.733 40.800 0.050 0.000 0.933 322 D HN 0.266 nan 8.370 nan 0.000 0.513 323 E N -0.468 119.658 120.200 -0.123 0.000 2.971 323 E HA -0.207 4.144 4.350 0.001 0.000 0.278 323 E C -0.489 176.106 176.600 -0.009 0.000 1.009 323 E CA 0.652 57.007 56.400 -0.075 0.000 0.862 323 E CB -1.354 28.269 29.700 -0.128 0.000 1.436 323 E HN 0.580 nan 8.360 nan 0.000 0.434 324 H N -0.647 118.532 119.070 0.181 0.000 2.499 324 H HA 0.314 4.870 4.556 0.000 0.000 0.340 324 H C 0.770 176.212 175.328 0.190 0.000 1.148 324 H CA -0.622 55.534 56.048 0.180 0.000 1.215 324 H CB 0.501 30.334 29.762 0.119 0.000 1.529 324 H HN -0.137 nan 8.280 nan 0.000 0.510 325 F N 0.767 120.856 119.950 0.233 0.000 2.472 325 F HA 0.170 4.698 4.527 0.001 0.000 0.312 325 F C 1.031 176.727 175.800 -0.172 0.000 1.256 325 F CA -0.372 57.424 58.000 -0.340 0.000 1.275 325 F CB -0.032 38.383 39.000 -0.975 0.000 1.228 325 F HN 0.251 nan 8.300 nan 0.000 0.567 326 I N 2.159 122.612 120.570 -0.195 0.000 2.439 326 I HA 0.389 4.560 4.170 0.001 0.000 0.285 326 I C -0.990 175.045 176.117 -0.137 0.000 1.021 326 I CA -0.124 61.127 61.300 -0.082 0.000 1.091 326 I CB 1.317 39.263 38.000 -0.090 0.000 1.242 326 I HN 0.303 nan 8.210 nan 0.000 0.439 327 I N 5.635 126.199 120.570 -0.011 0.000 2.529 327 I HA 0.482 4.652 4.170 0.001 0.000 0.284 327 I C -1.272 174.875 176.117 0.050 0.000 1.088 327 I CA -0.234 61.066 61.300 -0.001 0.000 1.062 327 I CB 1.781 39.765 38.000 -0.026 0.000 1.218 327 I HN 0.487 nan 8.210 nan 0.000 0.442 328 D N 4.625 125.042 120.400 0.028 0.000 2.808 328 D HA 0.407 5.048 4.640 0.001 0.000 0.294 328 D C -1.359 174.958 176.300 0.028 0.000 1.278 328 D CA -0.420 53.599 54.000 0.030 0.000 0.756 328 D CB 1.794 42.606 40.800 0.021 0.000 1.271 328 D HN 0.236 nan 8.370 nan 0.000 0.425 329 L N 1.525 122.769 121.223 0.035 0.000 2.418 329 L HA 0.238 4.579 4.340 0.001 0.000 0.265 329 L C 0.858 177.774 176.870 0.078 0.000 1.143 329 L CA -0.628 54.249 54.840 0.061 0.000 0.809 329 L CB 0.607 42.701 42.059 0.059 0.000 1.124 329 L HN 0.433 nan 8.230 nan 0.000 0.456 330 H N 5.041 124.121 119.070 0.017 0.000 3.004 330 H HA 0.021 4.578 4.556 0.001 0.000 0.316 330 H C -1.696 173.629 175.328 -0.004 0.000 1.014 330 H CA -1.526 54.535 56.048 0.021 0.000 1.454 330 H CB 1.300 31.105 29.762 0.073 0.000 1.472 330 H HN 0.354 nan 8.280 nan 0.000 0.571 331 P HA -0.179 nan 4.420 nan 0.000 0.217 331 P C 0.393 177.740 177.300 0.078 0.000 1.148 331 P CA 1.505 64.624 63.100 0.033 0.000 0.834 331 P CB 0.380 32.048 31.700 -0.053 0.000 0.783 332 E N -2.089 118.240 120.200 0.216 0.000 2.452 332 E HA 0.029 4.379 4.350 0.001 0.000 0.197 332 E C 0.246 176.477 176.600 -0.615 0.000 1.022 332 E CA 0.157 56.416 56.400 -0.236 0.000 0.890 332 E CB 0.089 29.549 29.700 -0.399 0.000 0.918 332 E HN 0.485 nan 8.360 nan 0.000 0.496 333 H N 0.022 119.107 119.070 0.024 0.000 3.013 333 H HA 0.112 4.669 4.556 0.001 0.000 0.326 333 H C 0.493 175.824 175.328 0.005 0.000 0.973 333 H CA -0.339 55.665 56.048 -0.073 0.000 1.369 333 H CB 1.730 31.335 29.762 -0.261 0.000 1.598 333 H HN 0.018 nan 8.280 nan 0.000 0.518 334 S N 1.777 117.531 115.700 0.091 0.000 2.555 334 S HA -0.154 4.316 4.470 0.001 0.000 0.230 334 S C 1.036 175.676 174.600 0.067 0.000 0.978 334 S CA 0.628 58.870 58.200 0.069 0.000 0.934 334 S CB -0.178 63.048 63.200 0.043 0.000 0.766 334 S HN 0.611 nan 8.310 nan 0.000 0.533 335 N N 0.871 119.616 118.700 0.074 0.000 2.251 335 N HA 0.176 4.917 4.740 0.001 0.000 0.217 335 N C -0.573 174.957 175.510 0.032 0.000 1.124 335 N CA -0.281 52.797 53.050 0.047 0.000 0.843 335 N CB 0.270 38.780 38.487 0.039 0.000 1.024 335 N HN 0.311 nan 8.380 nan 0.000 0.501 336 V N 0.601 120.548 119.914 0.053 0.000 2.577 336 V HA 0.406 4.527 4.120 0.001 0.000 0.303 336 V C -0.551 175.585 176.094 0.069 0.000 1.042 336 V CA -0.939 61.383 62.300 0.036 0.000 0.872 336 V CB 2.129 33.956 31.823 0.007 0.000 0.998 336 V HN -0.076 nan 8.190 nan 0.000 0.423 337 V N 5.644 125.579 119.914 0.036 0.000 2.483 337 V HA 0.571 4.691 4.120 0.001 0.000 0.295 337 V C -0.354 175.755 176.094 0.025 0.000 1.035 337 V CA -0.592 61.729 62.300 0.034 0.000 0.896 337 V CB 1.929 33.763 31.823 0.019 0.000 0.986 337 V HN 0.583 nan 8.190 nan 0.000 0.447 338 I N 3.399 123.983 120.570 0.024 0.000 2.474 338 I HA 0.748 4.918 4.170 0.001 0.000 0.294 338 I C 0.152 176.280 176.117 0.019 0.000 1.005 338 I CA -0.592 60.716 61.300 0.013 0.000 1.113 338 I CB 1.709 39.702 38.000 -0.011 0.000 1.289 338 I HN 0.735 nan 8.210 nan 0.000 0.436 339 A N 5.026 127.877 122.820 0.051 0.000 2.410 339 A HA 0.908 5.228 4.320 0.001 0.000 0.289 339 A C -0.487 177.187 177.584 0.149 0.000 1.200 339 A CA -0.284 51.822 52.037 0.115 0.000 0.751 339 A CB 1.203 20.319 19.000 0.193 0.000 1.161 339 A HN 0.935 nan 8.150 nan 0.000 0.459 340 A N 0.886 123.649 122.820 -0.096 0.000 2.568 340 A HA 0.852 5.172 4.320 0.001 0.000 0.291 340 A C 0.706 178.056 177.584 -0.391 0.000 1.159 340 A CA -0.042 51.942 52.037 -0.088 0.000 0.679 340 A CB 0.132 19.129 19.000 -0.006 0.000 1.285 340 A HN 2.575 nan 8.150 nan 0.000 0.428 341 G N -1.248 107.467 108.800 -0.143 0.000 2.338 341 G HA2 -0.216 3.744 3.960 0.001 0.000 0.296 341 G HA3 -0.216 3.744 3.960 0.001 0.000 0.296 341 G C 0.169 174.963 174.900 -0.177 0.000 1.040 341 G CA 0.767 45.805 45.100 -0.105 0.000 1.004 341 G HN 0.966 nan 8.290 nan 0.000 0.509 342 F N 0.873 120.798 119.950 -0.042 0.000 2.771 342 F HA 0.140 4.668 4.527 0.001 0.000 0.299 342 F C 2.021 177.813 175.800 -0.014 0.000 1.177 342 F CA 0.939 58.803 58.000 -0.227 0.000 1.450 342 F CB 0.134 38.835 39.000 -0.498 0.000 1.114 342 F HN 0.380 nan 8.300 nan 0.000 0.587 343 S N 0.285 116.070 115.700 0.142 0.000 3.462 343 S HA -0.202 4.268 4.470 0.001 0.000 0.370 343 S C 1.566 176.133 174.600 -0.054 0.000 1.028 343 S CA 0.618 58.884 58.200 0.110 0.000 1.119 343 S CB -1.925 61.395 63.200 0.201 0.000 0.906 343 S HN 1.032 nan 8.310 nan 0.000 0.471 344 G N 0.622 109.236 108.800 -0.311 0.000 2.184 344 G HA2 -0.334 3.626 3.960 0.001 0.000 0.264 344 G HA3 -0.334 3.626 3.960 0.001 0.000 0.264 344 G C -0.088 174.644 174.900 -0.279 0.000 0.975 344 G CA 1.040 45.528 45.100 -1.020 0.000 0.642 344 G HN 1.616 nan 8.290 nan 0.000 0.536 345 H N -3.707 115.369 119.070 0.009 0.000 2.904 345 H HA 0.545 5.101 4.556 0.001 0.000 0.242 345 H C 1.523 177.137 175.328 0.477 0.000 1.193 345 H CA 0.481 56.648 56.048 0.199 0.000 0.946 345 H CB 0.227 30.140 29.762 0.253 0.000 2.135 345 H HN 0.314 nan 8.280 nan 0.000 0.652 346 G N -0.164 108.691 108.800 0.093 0.000 2.796 346 G HA2 -0.114 3.847 3.960 0.001 0.000 0.210 346 G HA3 -0.114 3.847 3.960 0.001 0.000 0.210 346 G C 0.992 175.858 174.900 -0.058 0.000 1.146 346 G CA -0.033 45.023 45.100 -0.074 0.000 0.779 346 G HN 0.367 nan 8.290 nan 0.000 0.535 347 F N 2.898 122.800 119.950 -0.080 0.000 2.120 347 F HA -0.163 4.365 4.527 0.001 0.000 0.300 347 F C 2.844 178.659 175.800 0.025 0.000 1.095 347 F CA 2.103 60.064 58.000 -0.065 0.000 1.249 347 F CB 0.114 39.069 39.000 -0.075 0.000 0.995 347 F HN 0.241 nan 8.300 nan 0.000 0.480 348 K N -0.935 119.484 120.400 0.032 0.000 2.211 348 K HA -0.219 4.101 4.320 0.001 0.000 0.204 348 K C 1.474 178.016 176.600 -0.097 0.000 1.047 348 K CA 2.005 58.248 56.287 -0.073 0.000 0.935 348 K CB -0.982 31.361 32.500 -0.261 0.000 0.728 348 K HN 0.331 nan 8.250 nan 0.000 0.452 349 F N 2.005 121.973 119.950 0.029 0.000 2.727 349 F HA 0.102 4.629 4.527 0.001 0.000 0.302 349 F C 2.340 178.001 175.800 -0.232 0.000 1.097 349 F CA 0.308 58.278 58.000 -0.051 0.000 1.330 349 F CB 0.221 39.228 39.000 0.011 0.000 1.084 349 F HN 0.118 nan 8.300 nan 0.000 0.578 350 S N -0.056 115.533 115.700 -0.184 0.000 2.402 350 S HA -0.272 4.198 4.470 0.001 0.000 0.233 350 S C 2.241 176.629 174.600 -0.354 0.000 1.030 350 S CA 1.596 59.584 58.200 -0.353 0.000 1.003 350 S CB -1.109 61.751 63.200 -0.566 0.000 0.813 350 S HN 0.453 nan 8.310 nan 0.000 0.477 351 S N 2.200 117.551 115.700 -0.583 0.000 2.345 351 S HA 0.065 4.535 4.470 0.001 0.000 0.220 351 S C 2.181 176.498 174.600 -0.472 0.000 1.031 351 S CA 0.931 58.657 58.200 -0.791 0.000 0.996 351 S CB -1.687 60.491 63.200 -1.703 0.000 0.882 351 S HN 0.673 nan 8.310 nan 0.000 0.445 352 G N 1.339 109.908 108.800 -0.385 0.000 2.418 352 G HA2 -0.110 3.851 3.960 0.001 0.000 0.217 352 G HA3 -0.110 3.851 3.960 0.001 0.000 0.217 352 G C 1.455 176.190 174.900 -0.275 0.000 1.158 352 G CA 0.995 45.932 45.100 -0.270 0.000 0.771 352 G HN 0.478 nan 8.290 nan 0.000 0.545 353 V N 1.499 121.275 119.914 -0.230 0.000 2.407 353 V HA -0.055 4.065 4.120 0.001 0.000 0.248 353 V C 3.094 179.064 176.094 -0.208 0.000 1.055 353 V CA 1.844 64.017 62.300 -0.211 0.000 1.049 353 V CB -0.886 30.803 31.823 -0.225 0.000 0.662 353 V HN 0.439 nan 8.190 nan 0.000 0.455 354 G N -0.483 108.166 108.800 -0.252 0.000 2.432 354 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 354 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 354 G C 1.519 176.315 174.900 -0.174 0.000 1.135 354 G CA 0.927 45.886 45.100 -0.235 0.000 0.767 354 G HN 0.605 nan 8.290 nan 0.000 0.550 355 E N -0.018 120.080 120.200 -0.170 0.000 2.072 355 E HA -0.077 4.274 4.350 0.001 0.000 0.190 355 E C 2.541 179.099 176.600 -0.070 0.000 0.982 355 E CA 0.909 57.250 56.400 -0.098 0.000 0.803 355 E CB -0.084 29.576 29.700 -0.065 0.000 0.755 355 E HN 0.220 nan 8.360 nan 0.000 0.453 356 V N 1.478 121.314 119.914 -0.130 0.000 2.295 356 V HA -0.266 3.855 4.120 0.001 0.000 0.246 356 V C 2.481 178.553 176.094 -0.037 0.000 1.049 356 V CA 1.579 63.834 62.300 -0.076 0.000 1.024 356 V CB -0.448 31.295 31.823 -0.133 0.000 0.648 356 V HN 0.364 nan 8.190 nan 0.000 0.447 357 L N 0.769 121.955 121.223 -0.062 0.000 2.083 357 L HA -0.165 4.176 4.340 0.001 0.000 0.209 357 L C 2.722 179.570 176.870 -0.036 0.000 1.083 357 L CA 1.838 56.653 54.840 -0.042 0.000 0.752 357 L CB -0.785 41.240 42.059 -0.057 0.000 0.899 357 L HN 0.578 nan 8.230 nan 0.000 0.433 358 S N -0.753 114.917 115.700 -0.050 0.000 2.383 358 S HA -0.216 4.255 4.470 0.001 0.000 0.227 358 S C 1.883 176.471 174.600 -0.021 0.000 1.026 358 S CA 0.801 58.975 58.200 -0.044 0.000 0.981 358 S CB -0.308 62.854 63.200 -0.063 0.000 0.818 358 S HN 0.464 nan 8.310 nan 0.000 0.472 359 Q N 0.824 120.620 119.800 -0.006 0.000 2.079 359 Q HA 0.078 4.418 4.340 0.001 0.000 0.200 359 Q C 2.346 178.354 176.000 0.013 0.000 0.974 359 Q CA 1.520 57.330 55.803 0.012 0.000 0.840 359 Q CB -0.438 28.324 28.738 0.040 0.000 0.898 359 Q HN 0.540 nan 8.270 nan 0.000 0.430 360 L N 0.000 121.232 121.223 0.014 0.000 2.083 360 L HA -0.176 4.165 4.340 0.001 0.000 0.209 360 L C 2.458 179.337 176.870 0.014 0.000 1.083 360 L CA 0.959 55.809 54.840 0.018 0.000 0.752 360 L CB -0.513 41.558 42.059 0.020 0.000 0.899 360 L HN 0.224 nan 8.230 nan 0.000 0.433 361 A N -0.126 122.697 122.820 0.006 0.000 1.929 361 A HA -0.094 4.227 4.320 0.001 0.000 0.216 361 A C 2.191 179.780 177.584 0.008 0.000 1.176 361 A CA 1.185 53.225 52.037 0.006 0.000 0.628 361 A CB -0.449 18.548 19.000 -0.005 0.000 0.816 361 A HN 0.360 nan 8.150 nan 0.000 0.444 362 L N -0.819 120.406 121.223 0.004 0.000 2.162 362 L HA -0.032 4.308 4.340 0.001 0.000 0.205 362 L C 2.479 179.355 176.870 0.009 0.000 1.086 362 L CA 1.697 56.540 54.840 0.005 0.000 0.778 362 L CB -0.289 41.769 42.059 -0.002 0.000 0.928 362 L HN 0.616 nan 8.230 nan 0.000 0.446 363 T N -5.303 109.257 114.554 0.010 0.000 3.004 363 T HA 0.293 4.643 4.350 0.001 0.000 0.266 363 T C 1.362 176.070 174.700 0.014 0.000 0.986 363 T CA 0.460 62.567 62.100 0.010 0.000 0.902 363 T CB 1.019 69.892 68.868 0.008 0.000 1.118 363 T HN 0.354 nan 8.240 nan 0.000 0.522 364 G N 1.472 110.282 108.800 0.017 0.000 2.162 364 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 364 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 364 G C -0.094 174.818 174.900 0.020 0.000 0.976 364 G CA 0.598 45.711 45.100 0.020 0.000 0.655 364 G HN 0.775 nan 8.290 nan 0.000 0.533 365 K N -1.417 118.994 120.400 0.019 0.000 2.522 365 K HA 0.744 5.065 4.320 0.001 0.000 0.275 365 K C -0.899 175.720 176.600 0.031 0.000 1.006 365 K CA -0.353 55.947 56.287 0.021 0.000 0.890 365 K CB 2.017 34.525 32.500 0.013 0.000 1.475 365 K HN 0.173 nan 8.250 nan 0.000 0.441 366 T N -0.468 114.111 114.554 0.041 0.000 2.896 366 T HA 0.151 4.501 4.350 0.001 0.000 0.297 366 T C -0.038 174.691 174.700 0.049 0.000 1.108 366 T CA -0.581 61.562 62.100 0.072 0.000 1.004 366 T CB 1.455 70.396 68.868 0.121 0.000 1.159 366 T HN 0.740 nan 8.240 nan 0.000 0.499 367 E N 0.879 121.093 120.200 0.022 0.000 2.371 367 E HA 0.026 4.376 4.350 0.001 0.000 0.194 367 E C -0.215 176.297 176.600 -0.147 0.000 1.012 367 E CA 0.336 56.683 56.400 -0.089 0.000 0.860 367 E CB -0.172 29.430 29.700 -0.163 0.000 0.811 367 E HN 0.643 nan 8.360 nan 0.000 0.502 368 H N 1.098 120.167 119.070 -0.000 0.000 2.551 368 H HA 0.162 4.718 4.556 0.000 0.000 0.358 368 H C -0.506 174.821 175.328 -0.002 0.000 1.151 368 H CA -0.340 55.711 56.048 0.005 0.000 1.374 368 H CB 0.817 30.592 29.762 0.023 0.000 1.473 368 H HN -0.009 nan 8.280 nan 0.000 0.574 369 D N 2.577 123.036 120.400 0.098 0.000 2.365 369 D HA 0.029 4.669 4.640 0.001 0.000 0.237 369 D C 0.429 176.730 176.300 0.001 0.000 1.190 369 D CA -0.285 53.722 54.000 0.013 0.000 0.867 369 D CB 0.171 40.950 40.800 -0.035 0.000 1.050 369 D HN 0.645 nan 8.370 nan 0.000 0.491 370 I N 0.969 121.544 120.570 0.009 0.000 3.936 370 I HA 0.126 4.297 4.170 0.001 0.000 0.330 370 I C 1.408 177.459 176.117 -0.111 0.000 1.509 370 I CA -0.471 60.850 61.300 0.036 0.000 1.126 370 I CB 0.153 38.275 38.000 0.203 0.000 1.115 370 I HN 0.143 nan 8.210 nan 0.000 0.424 371 S N 2.763 118.360 115.700 -0.171 0.000 2.400 371 S HA -0.226 4.244 4.470 0.001 0.000 0.232 371 S C 1.947 176.364 174.600 -0.305 0.000 1.025 371 S CA 1.525 59.615 58.200 -0.183 0.000 0.993 371 S CB -0.918 62.189 63.200 -0.155 0.000 0.808 371 S HN 0.788 nan 8.310 nan 0.000 0.478 372 I N -2.796 117.429 120.570 -0.574 0.000 2.916 372 I HA 0.120 4.290 4.170 0.001 0.000 0.267 372 I C 0.807 176.490 176.117 -0.723 0.000 1.263 372 I CA 0.939 61.783 61.300 -0.761 0.000 1.471 372 I CB -0.590 36.732 38.000 -1.131 0.000 1.089 372 I HN 0.092 nan 8.210 nan 0.000 0.468 373 F N 1.182 121.012 119.950 -0.199 0.000 2.647 373 F HA 0.342 4.870 4.527 0.001 0.000 0.300 373 F C 1.384 177.132 175.800 -0.087 0.000 1.106 373 F CA -0.908 57.013 58.000 -0.133 0.000 1.313 373 F CB -0.671 38.267 39.000 -0.104 0.000 1.007 373 F HN -0.077 nan 8.300 nan 0.000 0.536 374 S N 1.213 116.920 115.700 0.011 0.000 2.552 374 S HA 0.022 4.492 4.470 0.001 0.000 0.289 374 S C 1.475 176.079 174.600 0.006 0.000 1.304 374 S CA -0.290 57.911 58.200 0.001 0.000 1.063 374 S CB 0.296 63.472 63.200 -0.039 0.000 0.848 374 S HN 0.459 nan 8.310 nan 0.000 0.499 375 I N 4.228 124.796 120.570 -0.003 0.000 3.291 375 I HA -0.019 4.151 4.170 0.001 0.000 0.279 375 I C 0.947 177.045 176.117 -0.031 0.000 1.294 375 I CA 0.887 62.174 61.300 -0.023 0.000 1.428 375 I CB -0.133 37.837 38.000 -0.049 0.000 1.070 375 I HN 0.718 nan 8.210 nan 0.000 0.478 376 N N 0.511 119.195 118.700 -0.027 0.000 2.230 376 N HA 0.058 4.799 4.740 0.001 0.000 0.202 376 N C -0.052 175.443 175.510 -0.024 0.000 1.119 376 N CA -0.367 52.666 53.050 -0.028 0.000 0.851 376 N CB 0.225 38.695 38.487 -0.028 0.000 0.990 376 N HN 0.297 nan 8.380 nan 0.000 0.497 377 R N 0.940 121.427 120.500 -0.022 0.000 2.590 377 R HA 0.181 4.522 4.340 0.001 0.000 0.274 377 R C -2.130 174.164 176.300 -0.011 0.000 1.061 377 R CA -1.131 54.955 56.100 -0.022 0.000 1.081 377 R CB 0.191 30.475 30.300 -0.026 0.000 0.984 377 R HN -0.127 nan 8.270 nan 0.000 0.448 378 P HA -0.184 nan 4.420 nan 0.000 0.215 378 P C 1.025 178.328 177.300 0.004 0.000 1.153 378 P CA 1.995 65.092 63.100 -0.005 0.000 0.853 378 P CB 0.003 31.699 31.700 -0.007 0.000 0.788 379 A N -1.121 121.706 122.820 0.012 0.000 2.070 379 A HA -0.147 4.173 4.320 0.001 0.000 0.220 379 A C 2.058 179.657 177.584 0.025 0.000 1.159 379 A CA 1.106 53.157 52.037 0.024 0.000 0.656 379 A CB -1.498 17.528 19.000 0.044 0.000 0.800 379 A HN 0.133 nan 8.150 nan 0.000 0.453 380 L N -1.368 119.868 121.223 0.022 0.000 2.109 380 L HA 0.067 4.407 4.340 0.001 0.000 0.207 380 L C 1.269 178.145 176.870 0.011 0.000 1.086 380 L CA 1.771 56.623 54.840 0.020 0.000 0.760 380 L CB -0.302 41.766 42.059 0.015 0.000 0.910 380 L HN 0.499 nan 8.230 nan 0.000 0.437 381 K N 0.668 121.071 120.400 0.005 0.000 3.200 381 K HA -0.144 4.176 4.320 0.001 0.000 0.272 381 K C -0.258 176.341 176.600 -0.003 0.000 1.150 381 K CA 0.640 56.928 56.287 0.002 0.000 0.801 381 K CB -0.984 31.519 32.500 0.006 0.000 1.269 381 K HN 0.611 nan 8.250 nan 0.000 0.500 382 E N 0.583 120.778 120.200 -0.009 0.000 2.374 382 E HA 0.468 4.819 4.350 0.001 0.000 0.260 382 E C -0.271 176.318 176.600 -0.019 0.000 1.101 382 E CA -0.169 56.220 56.400 -0.018 0.000 0.907 382 E CB 1.868 31.549 29.700 -0.032 0.000 1.014 382 E HN 0.207 nan 8.360 nan 0.000 0.427 383 S N 0.691 116.378 115.700 -0.022 0.000 2.636 383 S HA 0.556 5.026 4.470 0.001 0.000 0.266 383 S C -1.933 172.658 174.600 -0.014 0.000 1.147 383 S CA -0.761 57.431 58.200 -0.015 0.000 0.815 383 S CB 0.546 63.744 63.200 -0.004 0.000 1.119 383 S HN 0.316 nan 8.310 nan 0.000 0.470 384 L N 2.148 123.371 121.223 -0.001 0.000 2.333 384 L HA 0.677 5.017 4.340 0.001 0.000 0.263 384 L C 0.070 176.955 176.870 0.026 0.000 1.014 384 L CA -0.445 54.406 54.840 0.017 0.000 0.820 384 L CB 1.543 43.618 42.059 0.026 0.000 1.352 384 L HN 0.717 nan 8.230 nan 0.000 0.421 385 Q N 0.000 119.824 119.800 0.039 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481