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 1lb9_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITY VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.711 174.700 0.019 0.000 1.109 5 T CA 0.000 62.126 62.100 0.043 0.000 1.349 5 T CB 0.000 68.888 68.868 0.033 0.000 0.612 6 V N 3.407 123.334 119.914 0.022 0.000 2.479 6 V HA 0.186 4.306 4.120 0.000 0.000 0.281 6 V C 0.624 176.723 176.094 0.009 0.000 1.031 6 V CA -0.339 61.909 62.300 -0.085 0.000 1.038 6 V CB 0.898 32.496 31.823 -0.376 0.000 0.981 6 V HN 0.716 nan 8.190 nan 0.000 0.478 7 V N 6.646 126.544 119.914 -0.027 0.000 2.408 7 V HA 0.215 4.335 4.120 0.000 0.000 0.267 7 V C 0.154 176.245 176.094 -0.005 0.000 1.047 7 V CA -0.242 62.061 62.300 0.005 0.000 0.937 7 V CB 1.380 33.196 31.823 -0.011 0.000 0.999 7 V HN 0.620 nan 8.190 nan 0.000 0.472 8 V N 4.516 124.458 119.914 0.046 0.000 2.347 8 V HA 0.323 4.443 4.120 0.000 0.000 0.280 8 V C 0.434 176.523 176.094 -0.008 0.000 1.021 8 V CA -0.247 62.066 62.300 0.022 0.000 0.847 8 V CB 1.755 33.627 31.823 0.083 0.000 0.990 8 V HN 0.904 nan 8.190 nan 0.000 0.444 9 T N 3.962 118.493 114.554 -0.038 0.000 2.845 9 T HA 0.565 4.915 4.350 0.000 0.000 0.288 9 T C -0.175 174.481 174.700 -0.074 0.000 0.980 9 T CA 0.124 62.190 62.100 -0.056 0.000 1.071 9 T CB 1.123 69.958 68.868 -0.054 0.000 0.941 9 T HN 0.898 nan 8.240 nan 0.000 0.487 10 T N 3.726 118.214 114.554 -0.110 0.000 2.787 10 T HA 0.673 5.023 4.350 0.000 0.000 0.297 10 T C -1.557 173.042 174.700 -0.169 0.000 1.221 10 T CA -0.719 61.303 62.100 -0.131 0.000 1.006 10 T CB 1.220 69.998 68.868 -0.150 0.000 1.328 10 T HN 0.651 nan 8.240 nan 0.000 0.509 11 I N 1.951 122.411 120.570 -0.184 0.000 2.608 11 I HA 0.525 4.695 4.170 0.000 0.000 0.295 11 I C -0.897 175.122 176.117 -0.164 0.000 1.049 11 I CA -1.368 59.801 61.300 -0.219 0.000 1.063 11 I CB 1.625 39.398 38.000 -0.378 0.000 1.248 11 I HN 0.590 nan 8.210 nan 0.000 0.424 12 L N 6.346 127.486 121.223 -0.139 0.000 2.462 12 L HA 0.260 4.600 4.340 0.000 0.000 0.283 12 L C -0.570 176.273 176.870 -0.045 0.000 1.166 12 L CA 0.308 55.098 54.840 -0.083 0.000 0.964 12 L CB -0.270 41.754 42.059 -0.059 0.000 1.294 12 L HN 0.491 nan 8.230 nan 0.000 0.449 13 E N 1.737 121.934 120.200 -0.005 0.000 2.265 13 E HA 0.286 4.636 4.350 0.000 0.000 0.262 13 E C -0.915 175.709 176.600 0.040 0.000 0.889 13 E CA -0.394 56.044 56.400 0.064 0.000 0.789 13 E CB 1.446 31.231 29.700 0.142 0.000 1.221 13 E HN 0.320 nan 8.360 nan 0.000 0.414 14 S N 5.701 121.342 115.700 -0.098 0.000 2.549 14 S HA 0.208 4.678 4.470 0.000 0.000 0.283 14 S C -1.873 172.179 174.600 -0.914 0.000 1.320 14 S CA -0.726 57.256 58.200 -0.363 0.000 1.058 14 S CB 0.836 63.921 63.200 -0.192 0.000 0.882 14 S HN 0.521 nan 8.310 nan 0.000 0.498 15 P HA 0.225 nan 4.420 nan 0.000 0.262 15 P C -0.171 176.628 177.300 -0.835 0.000 1.651 15 P CA -0.146 62.398 63.100 -0.928 0.000 1.119 15 P CB -0.029 31.156 31.700 -0.859 0.000 1.552 16 Y N 0.109 120.177 120.300 -0.388 0.000 2.153 16 Y HA 0.009 4.559 4.550 0.000 0.000 0.289 16 Y C 1.402 177.141 175.900 -0.268 0.000 1.127 16 Y CA 1.050 59.011 58.100 -0.233 0.000 1.131 16 Y CB -0.241 38.145 38.460 -0.124 0.000 0.995 16 Y HN -0.227 nan 8.280 nan 0.000 0.505 17 V N 0.756 120.619 119.914 -0.085 0.000 2.655 17 V HA 0.374 4.494 4.120 0.000 0.000 0.301 17 V C -0.822 175.227 176.094 -0.076 0.000 1.082 17 V CA -0.799 61.432 62.300 -0.116 0.000 0.899 17 V CB 1.547 33.286 31.823 -0.141 0.000 1.014 17 V HN 0.064 nan 8.190 nan 0.000 0.429 18 M N 4.472 124.058 119.600 -0.023 0.000 2.631 18 M HA 0.692 5.172 4.480 0.000 0.000 0.288 18 M C -0.735 175.655 176.300 0.149 0.000 1.260 18 M CA -0.546 54.781 55.300 0.044 0.000 0.842 18 M CB 2.232 34.844 32.600 0.020 0.000 1.743 18 M HN 0.336 nan 8.290 nan 0.000 0.461 19 M N 1.512 121.180 119.600 0.113 0.000 2.180 19 M HA 0.350 4.830 4.480 0.000 0.000 0.358 19 M C -0.448 175.914 176.300 0.103 0.000 1.233 19 M CA -0.117 55.227 55.300 0.075 0.000 1.114 19 M CB 0.402 32.971 32.600 -0.051 0.000 1.594 19 M HN 0.517 nan 8.290 nan 0.000 0.467 20 K N 0.886 121.347 120.400 0.101 0.000 2.326 20 K HA 0.015 4.335 4.320 0.000 0.000 0.275 20 K C 1.120 177.804 176.600 0.140 0.000 1.018 20 K CA -0.143 56.210 56.287 0.110 0.000 0.962 20 K CB 1.098 33.646 32.500 0.080 0.000 0.953 20 K HN 0.439 nan 8.250 nan 0.000 0.475 21 K N 2.097 122.559 120.400 0.103 0.000 2.281 21 K HA -0.103 4.217 4.320 0.000 0.000 0.203 21 K C 0.858 177.473 176.600 0.024 0.000 1.046 21 K CA 1.810 58.148 56.287 0.085 0.000 0.938 21 K CB -0.538 31.994 32.500 0.055 0.000 0.737 21 K HN 0.776 nan 8.250 nan 0.000 0.458 22 N N -0.215 118.486 118.700 0.001 0.000 2.458 22 N HA -0.012 4.728 4.740 0.000 0.000 0.274 22 N C 0.787 176.233 175.510 -0.108 0.000 1.242 22 N CA 0.297 53.300 53.050 -0.078 0.000 0.904 22 N CB -0.479 37.984 38.487 -0.040 0.000 1.206 22 N HN 0.681 nan 8.380 nan 0.000 0.510 23 H N -0.331 118.711 119.070 -0.046 0.000 2.457 23 H HA 0.041 4.597 4.556 0.000 0.000 0.297 23 H C 1.192 176.472 175.328 -0.080 0.000 1.092 23 H CA 1.264 57.259 56.048 -0.088 0.000 1.309 23 H CB 0.127 29.818 29.762 -0.118 0.000 1.382 23 H HN 0.093 nan 8.280 nan 0.000 0.535 24 E N 0.732 120.655 120.200 -0.462 0.000 2.110 24 E HA -0.130 4.220 4.350 0.000 0.000 0.193 24 E C 2.203 178.739 176.600 -0.106 0.000 0.988 24 E CA 1.268 57.532 56.400 -0.226 0.000 0.804 24 E CB -0.189 29.350 29.700 -0.268 0.000 0.745 24 E HN 0.657 nan 8.360 nan 0.000 0.458 25 M N 0.243 119.779 119.600 -0.107 0.000 2.159 25 M HA -0.089 4.391 4.480 0.000 0.000 0.263 25 M C 1.062 177.336 176.300 -0.043 0.000 1.063 25 M CA 0.958 56.220 55.300 -0.063 0.000 1.110 25 M CB -0.146 32.421 32.600 -0.055 0.000 1.374 25 M HN -0.062 nan 8.290 nan 0.000 0.411 26 L N -0.386 120.812 121.223 -0.042 0.000 2.431 26 L HA 0.348 4.688 4.340 0.000 0.000 0.260 26 L C -0.021 176.825 176.870 -0.040 0.000 1.098 26 L CA -0.554 54.264 54.840 -0.036 0.000 0.800 26 L CB 0.881 42.918 42.059 -0.037 0.000 1.210 26 L HN 0.077 nan 8.230 nan 0.000 0.465 27 E N -0.904 119.270 120.200 -0.042 0.000 2.450 27 E HA 0.593 4.943 4.350 0.000 0.000 0.272 27 E C -0.288 176.283 176.600 -0.049 0.000 0.967 27 E CA -0.407 55.967 56.400 -0.043 0.000 0.818 27 E CB 1.908 31.593 29.700 -0.025 0.000 1.401 27 E HN 0.761 nan 8.360 nan 0.000 0.450 28 G N 1.095 109.874 108.800 -0.034 0.000 2.575 28 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 28 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 28 G C 0.206 175.106 174.900 -0.000 0.000 1.264 28 G CA 0.231 45.320 45.100 -0.019 0.000 0.935 28 G HN 0.577 nan 8.290 nan 0.000 0.568 29 N N 1.286 120.002 118.700 0.027 0.000 2.521 29 N HA 0.011 4.751 4.740 0.000 0.000 0.188 29 N C 1.673 177.240 175.510 0.095 0.000 1.146 29 N CA 0.999 54.133 53.050 0.141 0.000 0.893 29 N CB 0.050 38.590 38.487 0.088 0.000 0.975 29 N HN 0.541 nan 8.380 nan 0.000 0.451 30 E N 0.827 121.025 120.200 -0.003 0.000 2.347 30 E HA -0.032 4.318 4.350 0.000 0.000 0.196 30 E C 1.485 178.044 176.600 -0.069 0.000 1.008 30 E CA 0.283 56.677 56.400 -0.011 0.000 0.852 30 E CB 0.011 29.700 29.700 -0.017 0.000 0.783 30 E HN 0.436 nan 8.360 nan 0.000 0.505 31 R N -0.340 120.018 120.500 -0.237 0.000 2.235 31 R HA -0.026 4.315 4.340 0.000 0.000 0.213 31 R C 0.229 176.268 176.300 -0.435 0.000 1.059 31 R CA 0.602 56.462 56.100 -0.401 0.000 0.997 31 R CB 0.036 29.925 30.300 -0.685 0.000 0.884 31 R HN 0.114 nan 8.270 nan 0.000 0.462 32 Y N 0.334 120.657 120.300 0.039 0.000 2.567 32 Y HA 0.348 4.898 4.550 0.000 0.000 0.333 32 Y C 0.155 176.077 175.900 0.036 0.000 1.106 32 Y CA -1.541 56.572 58.100 0.022 0.000 1.157 32 Y CB 1.262 39.724 38.460 0.003 0.000 1.277 32 Y HN -0.023 nan 8.280 nan 0.000 0.490 33 E N -0.184 120.124 120.200 0.181 0.000 2.412 33 E HA 0.797 5.147 4.350 0.000 0.000 0.279 33 E C -0.800 175.695 176.600 -0.175 0.000 0.984 33 E CA -1.163 55.304 56.400 0.113 0.000 0.788 33 E CB 2.529 32.370 29.700 0.235 0.000 1.277 33 E HN 0.968 nan 8.360 nan 0.000 0.455 34 G N 0.078 108.526 108.800 -0.587 0.000 2.351 34 G HA2 -0.124 3.836 3.960 0.000 0.000 0.353 34 G HA3 -0.124 3.836 3.960 0.000 0.000 0.353 34 G C -0.590 173.535 174.900 -1.292 0.000 1.358 34 G CA -0.318 43.891 45.100 -1.486 0.000 0.995 34 G HN 0.633 nan 8.290 nan 0.000 0.611 35 Y N -0.018 119.336 120.300 -1.577 0.000 2.081 35 Y HA -0.157 4.393 4.550 0.000 0.000 0.280 35 Y C 2.984 178.762 175.900 -0.204 0.000 1.163 35 Y CA 3.132 60.836 58.100 -0.660 0.000 1.135 35 Y CB -0.481 37.853 38.460 -0.210 0.000 0.970 35 Y HN 0.576 nan 8.280 nan 0.000 0.498 36 C N -0.975 118.413 119.300 0.146 0.000 2.448 36 C HA -0.062 4.398 4.460 0.000 0.000 0.280 36 C C 2.797 177.739 174.990 -0.080 0.000 1.398 36 C CA 0.770 59.828 59.018 0.068 0.000 1.774 36 C CB -1.192 26.621 27.740 0.122 0.000 1.888 36 C HN 0.515 nan 8.230 nan 0.000 0.519 37 V N 1.210 121.063 119.914 -0.101 0.000 2.307 37 V HA -0.179 3.941 4.120 0.000 0.000 0.245 37 V C 2.106 178.197 176.094 -0.006 0.000 1.045 37 V CA 2.194 64.478 62.300 -0.026 0.000 1.024 37 V CB -0.591 31.236 31.823 0.006 0.000 0.651 37 V HN 0.448 nan 8.190 nan 0.000 0.449 38 D N -0.119 120.262 120.400 -0.032 0.000 2.117 38 D HA -0.135 4.505 4.640 0.000 0.000 0.198 38 D C 1.940 178.179 176.300 -0.101 0.000 0.982 38 D CA 1.001 55.002 54.000 0.002 0.000 0.828 38 D CB -0.379 40.475 40.800 0.090 0.000 0.967 38 D HN 0.309 nan 8.370 nan 0.000 0.464 39 L N 1.037 122.123 121.223 -0.228 0.000 2.042 39 L HA -0.111 4.230 4.340 0.000 0.000 0.210 39 L C 2.089 178.829 176.870 -0.216 0.000 1.076 39 L CA 1.723 56.397 54.840 -0.277 0.000 0.749 39 L CB -0.888 40.928 42.059 -0.404 0.000 0.893 39 L HN -0.016 nan 8.230 nan 0.000 0.432 40 A N -0.386 122.315 122.820 -0.197 0.000 1.865 40 A HA -0.174 4.146 4.320 0.000 0.000 0.217 40 A C 2.491 179.858 177.584 -0.362 0.000 1.191 40 A CA 2.201 54.067 52.037 -0.285 0.000 0.623 40 A CB -1.333 17.522 19.000 -0.242 0.000 0.826 40 A HN 0.590 nan 8.150 nan 0.000 0.444 41 A N -0.542 122.196 122.820 -0.136 0.000 1.917 41 A HA -0.205 4.115 4.320 0.000 0.000 0.219 41 A C 1.982 179.519 177.584 -0.078 0.000 1.182 41 A CA 1.825 53.855 52.037 -0.012 0.000 0.633 41 A CB -0.487 18.573 19.000 0.099 0.000 0.819 41 A HN 0.549 nan 8.150 nan 0.000 0.448 42 E N -0.199 119.961 120.200 -0.067 0.000 2.047 42 E HA -0.140 4.210 4.350 0.000 0.000 0.191 42 E C 2.083 178.690 176.600 0.011 0.000 0.987 42 E CA 1.049 57.453 56.400 0.007 0.000 0.799 42 E CB -0.358 29.332 29.700 -0.017 0.000 0.752 42 E HN 0.576 nan 8.360 nan 0.000 0.449 43 I N 1.203 121.702 120.570 -0.118 0.000 2.286 43 I HA -0.215 3.955 4.170 0.000 0.000 0.248 43 I C 2.472 178.399 176.117 -0.317 0.000 1.115 43 I CA 0.997 62.221 61.300 -0.127 0.000 1.392 43 I CB -1.388 36.550 38.000 -0.104 0.000 1.065 43 I HN -0.052 nan 8.210 nan 0.000 0.418 44 A N 0.979 123.463 122.820 -0.559 0.000 1.902 44 A HA -0.254 4.066 4.320 0.000 0.000 0.217 44 A C 2.479 179.690 177.584 -0.621 0.000 1.181 44 A CA 1.988 53.388 52.037 -1.062 0.000 0.623 44 A CB -0.545 18.044 19.000 -0.684 0.000 0.818 44 A HN 0.422 nan 8.150 nan 0.000 0.443 45 K N -1.013 119.207 120.400 -0.300 0.000 2.026 45 K HA -0.209 4.111 4.320 0.000 0.000 0.208 45 K C 1.624 178.049 176.600 -0.291 0.000 1.048 45 K CA 1.798 57.936 56.287 -0.248 0.000 0.929 45 K CB -0.311 32.062 32.500 -0.211 0.000 0.713 45 K HN 0.600 nan 8.250 nan 0.000 0.439 46 H N -1.429 117.546 119.070 -0.159 0.000 2.556 46 H HA 0.076 4.632 4.556 0.000 0.000 0.268 46 H C 0.865 176.143 175.328 -0.082 0.000 0.996 46 H CA 0.730 56.719 56.048 -0.097 0.000 1.157 46 H CB 0.176 29.897 29.762 -0.068 0.000 1.355 46 H HN 0.213 nan 8.280 nan 0.000 0.597 47 C N -0.730 118.530 119.300 -0.067 0.000 3.491 47 C HA 0.416 4.876 4.460 0.000 0.000 0.298 47 C C 1.379 176.384 174.990 0.025 0.000 1.424 47 C CA 0.163 59.194 59.018 0.023 0.000 1.772 47 C CB -0.337 27.500 27.740 0.161 0.000 2.447 47 C HN 0.758 nan 8.230 nan 0.000 0.670 48 G N 2.502 111.238 108.800 -0.107 0.000 2.359 48 G HA2 -0.214 3.746 3.960 0.000 0.000 0.298 48 G HA3 -0.214 3.746 3.960 0.000 0.000 0.298 48 G C -0.468 174.483 174.900 0.086 0.000 1.030 48 G CA 0.867 45.942 45.100 -0.040 0.000 1.149 48 G HN 0.916 nan 8.290 nan 0.000 0.512 49 F N -2.148 117.833 119.950 0.050 0.000 2.662 49 F HA 0.853 5.380 4.527 0.000 0.000 0.312 49 F C -0.462 175.421 175.800 0.140 0.000 1.113 49 F CA -2.518 55.525 58.000 0.072 0.000 0.951 49 F CB 1.108 40.143 39.000 0.058 0.000 1.344 49 F HN 0.057 nan 8.300 nan 0.000 0.462 50 K N 1.473 122.180 120.400 0.513 0.000 2.123 50 K HA 0.553 4.874 4.320 0.000 0.000 0.259 50 K C -1.701 175.212 176.600 0.521 0.000 0.960 50 K CA -0.768 55.746 56.287 0.379 0.000 0.872 50 K CB 2.084 34.676 32.500 0.153 0.000 1.079 50 K HN 0.831 nan 8.250 nan 0.000 0.440 51 Y N -2.632 117.814 120.300 0.243 0.000 2.625 51 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 51 Y C -1.109 174.857 175.900 0.111 0.000 1.123 51 Y CA -1.252 56.960 58.100 0.188 0.000 1.046 51 Y CB 1.357 40.002 38.460 0.308 0.000 1.299 51 Y HN 0.241 nan 8.280 nan 0.000 0.464 52 K N 2.913 123.384 120.400 0.118 0.000 2.426 52 K HA 0.632 4.952 4.320 0.000 0.000 0.254 52 K C -1.571 175.118 176.600 0.149 0.000 0.936 52 K CA -0.644 55.668 56.287 0.042 0.000 0.801 52 K CB 1.076 33.594 32.500 0.030 0.000 1.139 52 K HN 0.889 nan 8.250 nan 0.000 0.424 53 L N 4.178 125.498 121.223 0.163 0.000 2.319 53 L HA 0.444 4.784 4.340 0.000 0.000 0.280 53 L C 0.693 177.593 176.870 0.050 0.000 1.099 53 L CA -0.272 54.639 54.840 0.118 0.000 0.828 53 L CB 1.435 43.550 42.059 0.093 0.000 1.150 53 L HN 0.960 nan 8.230 nan 0.000 0.442 54 T N 0.771 115.310 114.554 -0.024 0.000 2.893 54 T HA 0.599 4.949 4.350 0.000 0.000 0.291 54 T C -0.410 174.227 174.700 -0.106 0.000 1.028 54 T CA -0.872 61.211 62.100 -0.029 0.000 0.995 54 T CB 2.007 70.874 68.868 -0.003 0.000 1.051 54 T HN 0.136 nan 8.240 nan 0.000 0.470 55 I N 2.941 123.457 120.570 -0.091 0.000 2.331 55 I HA 0.254 4.424 4.170 0.000 0.000 0.292 55 I C 0.884 176.956 176.117 -0.075 0.000 0.998 55 I CA -1.276 59.954 61.300 -0.117 0.000 1.267 55 I CB 1.233 39.176 38.000 -0.095 0.000 1.386 55 I HN 0.678 nan 8.210 nan 0.000 0.476 56 V N 8.024 127.884 119.914 -0.091 0.000 2.539 56 V HA 0.028 4.148 4.120 0.000 0.000 0.300 56 V C 1.663 177.728 176.094 -0.048 0.000 1.019 56 V CA 0.987 63.247 62.300 -0.068 0.000 1.160 56 V CB 0.653 32.420 31.823 -0.092 0.000 0.901 56 V HN 1.046 nan 8.190 nan 0.000 0.481 57 G N 5.674 114.461 108.800 -0.021 0.000 2.719 57 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 57 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 57 G C 0.834 175.727 174.900 -0.012 0.000 1.234 57 G CA 1.180 46.274 45.100 -0.010 0.000 0.788 57 G HN 1.063 nan 8.290 nan 0.000 0.619 58 D N -0.114 120.283 120.400 -0.006 0.000 2.363 58 D HA 0.263 4.903 4.640 0.000 0.000 0.226 58 D C 1.689 177.973 176.300 -0.027 0.000 1.020 58 D CA 0.736 54.733 54.000 -0.005 0.000 0.892 58 D CB -0.809 40.000 40.800 0.015 0.000 0.900 58 D HN 0.737 nan 8.370 nan 0.000 0.531 59 G N 0.037 108.803 108.800 -0.056 0.000 2.283 59 G HA2 -0.347 3.613 3.960 0.000 0.000 0.280 59 G HA3 -0.347 3.613 3.960 0.000 0.000 0.280 59 G C 0.076 174.890 174.900 -0.144 0.000 1.029 59 G CA 0.572 45.612 45.100 -0.100 0.000 0.840 59 G HN 0.498 nan 8.290 nan 0.000 0.505 60 K N -2.119 118.204 120.400 -0.128 0.000 2.313 60 K HA 0.638 4.958 4.320 0.000 0.000 0.235 60 K C 0.644 177.122 176.600 -0.202 0.000 1.035 60 K CA -1.054 55.160 56.287 -0.122 0.000 0.868 60 K CB 1.118 33.628 32.500 0.017 0.000 1.232 60 K HN 0.017 nan 8.250 nan 0.000 0.459 61 Y N 0.004 120.333 120.300 0.047 0.000 2.190 61 Y HA 0.172 4.723 4.550 0.000 0.000 0.290 61 Y C 0.987 176.945 175.900 0.095 0.000 1.115 61 Y CA 0.765 58.894 58.100 0.049 0.000 1.107 61 Y CB 0.724 39.211 38.460 0.045 0.000 1.033 61 Y HN 0.741 nan 8.280 nan 0.000 0.502 62 G N -0.349 108.645 108.800 0.323 0.000 1.956 62 G HA2 0.468 4.428 3.960 0.000 0.000 0.189 62 G HA3 0.468 4.428 3.960 0.000 0.000 0.189 62 G C -1.757 173.412 174.900 0.448 0.000 1.568 62 G CA -0.331 44.986 45.100 0.361 0.000 1.002 62 G HN 0.415 nan 8.290 nan 0.000 0.653 63 A N 2.638 125.675 122.820 0.361 0.000 2.515 63 A HA 0.946 5.266 4.320 0.000 0.000 0.296 63 A C -0.309 177.097 177.584 -0.297 0.000 1.094 63 A CA -0.893 51.212 52.037 0.112 0.000 0.718 63 A CB 1.916 20.949 19.000 0.055 0.000 1.307 63 A HN 0.766 nan 8.150 nan 0.000 0.408 64 R N 1.642 121.669 120.500 -0.789 0.000 2.265 64 R HA 0.183 4.523 4.340 0.000 0.000 0.328 64 R C -1.109 174.903 176.300 -0.481 0.000 0.969 64 R CA -0.501 54.946 56.100 -1.088 0.000 0.832 64 R CB 0.798 30.101 30.300 -1.662 0.000 1.139 64 R HN 0.924 nan 8.270 nan 0.000 0.457 65 D N 3.101 123.311 120.400 -0.315 0.000 2.493 65 D HA -0.052 4.588 4.640 0.000 0.000 0.240 65 D C 0.784 176.986 176.300 -0.163 0.000 1.142 65 D CA 0.346 54.243 54.000 -0.172 0.000 0.872 65 D CB 1.404 42.139 40.800 -0.107 0.000 1.173 65 D HN 0.663 nan 8.370 nan 0.000 0.467 66 A N 4.386 127.136 122.820 -0.116 0.000 1.969 66 A HA -0.164 4.156 4.320 0.000 0.000 0.218 66 A C 1.617 179.161 177.584 -0.066 0.000 1.169 66 A CA 1.238 53.221 52.037 -0.090 0.000 0.635 66 A CB 0.105 19.066 19.000 -0.066 0.000 0.810 66 A HN 0.638 nan 8.150 nan 0.000 0.445 67 D N -1.320 119.046 120.400 -0.057 0.000 2.338 67 D HA -0.047 4.594 4.640 0.000 0.000 0.224 67 D C 2.151 178.428 176.300 -0.037 0.000 0.967 67 D CA 1.838 55.815 54.000 -0.040 0.000 0.896 67 D CB -0.402 40.380 40.800 -0.031 0.000 1.028 67 D HN 0.579 nan 8.370 nan 0.000 0.493 68 T N -1.103 113.425 114.554 -0.044 0.000 3.067 68 T HA -0.004 4.346 4.350 0.000 0.000 0.257 68 T C 0.921 175.600 174.700 -0.035 0.000 1.105 68 T CA 0.178 62.258 62.100 -0.034 0.000 1.104 68 T CB 0.182 69.031 68.868 -0.032 0.000 0.925 68 T HN -0.123 nan 8.240 nan 0.000 0.498 69 K N 0.757 121.114 120.400 -0.071 0.000 3.160 69 K HA -0.128 4.192 4.320 0.000 0.000 0.280 69 K C -0.248 176.309 176.600 -0.071 0.000 1.154 69 K CA 0.444 56.675 56.287 -0.092 0.000 0.822 69 K CB -2.656 29.830 32.500 -0.024 0.000 1.239 69 K HN 0.586 nan 8.250 nan 0.000 0.489 70 I N -0.035 120.495 120.570 -0.067 0.000 2.428 70 I HA 0.265 4.435 4.170 0.000 0.000 0.296 70 I C 0.489 176.617 176.117 0.019 0.000 0.985 70 I CA -0.740 60.600 61.300 0.066 0.000 1.260 70 I CB 0.664 38.692 38.000 0.047 0.000 1.389 70 I HN -0.035 nan 8.210 nan 0.000 0.484 71 W N 5.790 127.259 121.300 0.281 0.000 2.390 71 W HA 0.277 4.937 4.660 -0.000 0.000 0.312 71 W C 0.315 176.963 176.519 0.214 0.000 1.123 71 W CA -0.185 57.261 57.345 0.169 0.000 1.202 71 W CB 0.920 30.377 29.460 -0.005 0.000 1.251 71 W HN 0.504 nan 8.180 nan 0.000 0.511 72 N N 1.816 120.727 118.700 0.353 0.000 2.741 72 N HA 0.785 5.525 4.740 0.000 0.000 0.310 72 N C 0.513 176.156 175.510 0.222 0.000 1.295 72 N CA 0.138 53.334 53.050 0.243 0.000 0.893 72 N CB 0.426 38.997 38.487 0.140 0.000 1.247 72 N HN 0.704 nan 8.380 nan 0.000 0.596 73 G N -0.591 108.289 108.800 0.134 0.000 2.645 73 G HA2 -0.291 3.670 3.960 0.000 0.000 0.246 73 G HA3 -0.291 3.670 3.960 0.000 0.000 0.246 73 G C 0.674 175.609 174.900 0.058 0.000 1.322 73 G CA 0.475 45.623 45.100 0.080 0.000 0.898 73 G HN 0.659 nan 8.290 nan 0.000 0.573 74 M N -0.577 119.035 119.600 0.019 0.000 2.159 74 M HA -0.079 4.401 4.480 0.000 0.000 0.263 74 M C 2.772 179.046 176.300 -0.044 0.000 1.063 74 M CA 1.927 57.218 55.300 -0.015 0.000 1.110 74 M CB -0.521 32.066 32.600 -0.021 0.000 1.374 74 M HN 0.370 nan 8.290 nan 0.000 0.411 75 V N 0.394 120.291 119.914 -0.029 0.000 2.295 75 V HA -0.202 3.918 4.120 0.000 0.000 0.246 75 V C 2.605 178.560 176.094 -0.231 0.000 1.049 75 V CA 2.231 64.418 62.300 -0.189 0.000 1.024 75 V CB -1.637 30.054 31.823 -0.220 0.000 0.648 75 V HN 0.625 nan 8.190 nan 0.000 0.447 76 G N -0.408 108.384 108.800 -0.014 0.000 2.446 76 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 76 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 76 G C 1.415 176.300 174.900 -0.026 0.000 1.168 76 G CA 0.895 46.012 45.100 0.029 0.000 0.771 76 G HN 0.585 nan 8.290 nan 0.000 0.551 77 E N -0.074 120.143 120.200 0.029 0.000 2.265 77 E HA -0.009 4.341 4.350 0.000 0.000 0.196 77 E C 2.444 179.010 176.600 -0.056 0.000 0.996 77 E CA 0.236 56.654 56.400 0.030 0.000 0.832 77 E CB -0.071 29.637 29.700 0.013 0.000 0.756 77 E HN 0.434 nan 8.360 nan 0.000 0.491 78 L N 0.234 121.363 121.223 -0.156 0.000 2.084 78 L HA -0.084 4.256 4.340 0.000 0.000 0.202 78 L C 2.597 179.314 176.870 -0.256 0.000 1.074 78 L CA 0.580 55.301 54.840 -0.198 0.000 0.757 78 L CB -0.436 41.476 42.059 -0.246 0.000 0.918 78 L HN 0.104 nan 8.230 nan 0.000 0.444 79 V N -3.645 116.012 119.914 -0.429 0.000 2.720 79 V HA -0.234 3.886 4.120 0.000 0.000 0.256 79 V C 1.478 177.327 176.094 -0.408 0.000 1.082 79 V CA 1.305 63.299 62.300 -0.511 0.000 1.101 79 V CB -1.092 30.265 31.823 -0.778 0.000 0.693 79 V HN 0.341 nan 8.190 nan 0.000 0.479 80 Y N 1.754 122.029 120.300 -0.042 0.000 2.571 80 Y HA 0.634 5.184 4.550 0.000 0.000 0.275 80 Y C 1.961 177.845 175.900 -0.026 0.000 1.179 80 Y CA -0.987 57.103 58.100 -0.016 0.000 1.242 80 Y CB -0.226 38.240 38.460 0.010 0.000 1.126 80 Y HN 0.386 nan 8.280 nan 0.000 0.524 81 G N 0.658 109.481 108.800 0.039 0.000 2.203 81 G HA2 -0.365 3.595 3.960 0.000 0.000 0.263 81 G HA3 -0.365 3.595 3.960 0.000 0.000 0.263 81 G C 1.238 176.145 174.900 0.013 0.000 1.012 81 G CA 0.710 45.816 45.100 0.009 0.000 0.749 81 G HN 0.462 nan 8.290 nan 0.000 0.512 82 K N -0.474 119.940 120.400 0.024 0.000 2.379 82 K HA 0.504 4.824 4.320 0.000 0.000 0.194 82 K C 1.024 177.619 176.600 -0.008 0.000 1.031 82 K CA 0.906 57.203 56.287 0.018 0.000 1.037 82 K CB 0.607 33.131 32.500 0.040 0.000 0.824 82 K HN 0.716 nan 8.250 nan 0.000 0.516 83 A N 0.618 123.420 122.820 -0.030 0.000 2.539 83 A HA 0.315 4.636 4.320 0.000 0.000 0.296 83 A C -0.689 176.850 177.584 -0.075 0.000 1.073 83 A CA -0.738 51.271 52.037 -0.047 0.000 0.700 83 A CB 1.316 20.287 19.000 -0.049 0.000 1.296 83 A HN -0.066 nan 8.150 nan 0.000 0.405 84 D N 0.097 120.445 120.400 -0.087 0.000 2.301 84 D HA 0.179 4.820 4.640 0.000 0.000 0.206 84 D C 0.181 176.398 176.300 -0.140 0.000 0.979 84 D CA 1.248 55.175 54.000 -0.120 0.000 0.874 84 D CB 0.733 41.445 40.800 -0.146 0.000 0.968 84 D HN 0.496 nan 8.370 nan 0.000 0.510 85 I N -0.341 120.154 120.570 -0.124 0.000 2.842 85 I HA 0.419 4.589 4.170 0.000 0.000 0.297 85 I C -2.016 174.053 176.117 -0.080 0.000 1.380 85 I CA -0.849 60.382 61.300 -0.116 0.000 1.018 85 I CB 2.184 40.101 38.000 -0.138 0.000 1.311 85 I HN -0.213 nan 8.210 nan 0.000 0.439 86 A N 8.189 130.970 122.820 -0.065 0.000 2.267 86 A HA 0.727 5.047 4.320 0.000 0.000 0.315 86 A C -0.940 176.650 177.584 0.010 0.000 1.297 86 A CA -0.401 51.616 52.037 -0.033 0.000 0.865 86 A CB 0.302 19.283 19.000 -0.033 0.000 1.165 86 A HN 0.566 nan 8.150 nan 0.000 0.513 87 I N 2.785 123.348 120.570 -0.011 0.000 2.371 87 I HA 0.610 4.780 4.170 0.000 0.000 0.282 87 I C 0.354 176.463 176.117 -0.013 0.000 1.031 87 I CA 0.146 61.436 61.300 -0.018 0.000 1.180 87 I CB 1.117 39.068 38.000 -0.081 0.000 1.336 87 I HN 0.783 nan 8.210 nan 0.000 0.467 88 A N 7.909 130.763 122.820 0.057 0.000 2.438 88 A HA 0.654 4.974 4.320 0.000 0.000 0.301 88 A C -2.798 174.762 177.584 -0.039 0.000 1.101 88 A CA -0.806 51.228 52.037 -0.005 0.000 0.621 88 A CB 1.077 20.054 19.000 -0.039 0.000 1.350 88 A HN 0.363 nan 8.150 nan 0.000 0.496 89 P HA 0.313 nan 4.420 nan 0.000 0.225 89 P C -0.905 175.855 177.300 -0.900 0.000 1.813 89 P CA 0.153 62.464 63.100 -1.315 0.000 1.013 89 P CB -0.328 30.219 31.700 -1.922 0.000 1.961 90 L N 3.434 124.478 121.223 -0.298 0.000 2.255 90 L HA 0.296 4.636 4.340 0.000 0.000 0.289 90 L C 0.558 177.423 176.870 -0.008 0.000 1.046 90 L CA -0.150 54.675 54.840 -0.024 0.000 0.816 90 L CB 0.744 42.945 42.059 0.235 0.000 1.197 90 L HN 0.102 nan 8.230 nan 0.000 0.427 91 T N 2.906 117.437 114.554 -0.038 0.000 2.940 91 T HA 0.309 4.660 4.350 0.000 0.000 0.309 91 T C 0.498 174.951 174.700 -0.412 0.000 1.056 91 T CA -0.364 61.670 62.100 -0.110 0.000 1.137 91 T CB 0.117 68.913 68.868 -0.121 0.000 0.976 91 T HN 0.470 nan 8.240 nan 0.000 0.547 92 I N 4.120 124.301 120.570 -0.648 0.000 2.363 92 I HA 0.292 4.462 4.170 0.000 0.000 0.292 92 I C 1.037 176.867 176.117 -0.477 0.000 1.075 92 I CA -0.207 60.435 61.300 -1.098 0.000 1.333 92 I CB 0.189 37.690 38.000 -0.832 0.000 1.415 92 I HN 0.935 nan 8.210 nan 0.000 0.502 93 T N 1.565 115.968 114.554 -0.251 0.000 2.906 93 T HA 0.275 4.625 4.350 0.000 0.000 0.295 93 T C 0.638 175.429 174.700 0.153 0.000 1.075 93 T CA -0.655 61.449 62.100 0.008 0.000 1.005 93 T CB 1.490 70.400 68.868 0.068 0.000 1.136 93 T HN 0.475 nan 8.240 nan 0.000 0.498 94 Y N 2.268 122.600 120.300 0.053 0.000 2.030 94 Y HA -0.217 4.334 4.550 0.001 0.000 0.274 94 Y C 2.670 178.644 175.900 0.124 0.000 1.153 94 Y CA 3.122 61.267 58.100 0.076 0.000 1.115 94 Y CB -0.649 37.838 38.460 0.046 0.000 0.969 94 Y HN 0.559 nan 8.280 nan 0.000 0.488 95 V N -0.728 119.445 119.914 0.431 0.000 2.380 95 V HA -0.318 3.803 4.120 0.000 0.000 0.251 95 V C 2.131 178.440 176.094 0.358 0.000 1.063 95 V CA 2.315 64.859 62.300 0.406 0.000 1.055 95 V CB -0.870 31.183 31.823 0.382 0.000 0.657 95 V HN 0.385 nan 8.190 nan 0.000 0.455 96 R N 0.327 121.003 120.500 0.293 0.000 2.119 96 R HA -0.032 4.308 4.340 0.000 0.000 0.222 96 R C 2.362 178.629 176.300 -0.055 0.000 1.088 96 R CA 1.391 57.550 56.100 0.097 0.000 0.984 96 R CB -0.256 30.230 30.300 0.309 0.000 0.884 96 R HN 0.676 nan 8.270 nan 0.000 0.447 97 E N 1.022 121.271 120.200 0.082 0.000 2.511 97 E HA -0.121 4.229 4.350 0.000 0.000 0.196 97 E C 0.950 177.453 176.600 -0.161 0.000 1.066 97 E CA 0.626 57.004 56.400 -0.035 0.000 0.871 97 E CB 0.247 29.990 29.700 0.071 0.000 0.863 97 E HN 0.343 nan 8.360 nan 0.000 0.520 98 E N -0.710 119.403 120.200 -0.145 0.000 2.230 98 E HA -0.095 4.255 4.350 0.000 0.000 0.192 98 E C 1.802 178.319 176.600 -0.138 0.000 0.987 98 E CA 1.214 57.541 56.400 -0.122 0.000 0.841 98 E CB 0.437 30.136 29.700 -0.002 0.000 0.783 98 E HN 0.338 nan 8.360 nan 0.000 0.481 99 V N -1.089 118.682 119.914 -0.240 0.000 3.661 99 V HA 0.285 4.405 4.120 0.000 0.000 0.271 99 V C 0.773 176.627 176.094 -0.399 0.000 1.315 99 V CA -0.257 61.837 62.300 -0.343 0.000 1.072 99 V CB -0.440 31.035 31.823 -0.580 0.000 0.830 99 V HN 0.153 nan 8.190 nan 0.000 0.443 100 I N -3.238 117.078 120.570 -0.424 0.000 3.195 100 I HA 0.699 4.870 4.170 0.000 0.000 0.313 100 I C -1.752 174.103 176.117 -0.437 0.000 1.237 100 I CA -0.814 60.217 61.300 -0.448 0.000 0.963 100 I CB 2.295 39.948 38.000 -0.578 0.000 1.278 100 I HN -0.197 nan 8.210 nan 0.000 0.460 101 D N 2.132 122.302 120.400 -0.384 0.000 2.175 101 D HA 0.523 5.163 4.640 0.000 0.000 0.248 101 D C -1.302 174.790 176.300 -0.347 0.000 1.047 101 D CA 0.258 54.094 54.000 -0.273 0.000 0.883 101 D CB 1.942 42.651 40.800 -0.152 0.000 1.180 101 D HN 0.252 nan 8.370 nan 0.000 0.438 102 F N 0.667 120.581 119.950 -0.059 0.000 2.480 102 F HA 0.219 4.746 4.527 -0.000 0.000 0.329 102 F C 1.143 176.937 175.800 -0.009 0.000 1.091 102 F CA -0.826 57.156 58.000 -0.030 0.000 0.972 102 F CB 1.497 40.475 39.000 -0.036 0.000 1.150 102 F HN 0.126 nan 8.300 nan 0.000 0.467 103 S N 2.740 118.594 115.700 0.256 0.000 2.634 103 S HA 0.420 4.890 4.470 0.000 0.000 0.261 103 S C -0.089 174.596 174.600 0.142 0.000 1.271 103 S CA -1.024 57.274 58.200 0.163 0.000 0.985 103 S CB 0.631 63.934 63.200 0.172 0.000 0.968 103 S HN 0.384 nan 8.310 nan 0.000 0.568 104 K N 1.959 122.417 120.400 0.095 0.000 2.380 104 K HA 0.258 4.578 4.320 0.000 0.000 0.267 104 K C -2.290 174.349 176.600 0.064 0.000 0.990 104 K CA -1.816 54.504 56.287 0.055 0.000 0.946 104 K CB -0.441 32.084 32.500 0.042 0.000 0.937 104 K HN 0.559 nan 8.250 nan 0.000 0.491 105 P HA -0.041 nan 4.420 nan 0.000 0.265 105 P C 0.037 177.348 177.300 0.017 0.000 1.193 105 P CA 0.139 63.188 63.100 -0.085 0.000 0.765 105 P CB 0.145 31.738 31.700 -0.177 0.000 0.823 106 F N 1.104 121.092 119.950 0.064 0.000 2.695 106 F HA 0.549 5.076 4.527 0.001 0.000 0.303 106 F C 0.413 176.279 175.800 0.111 0.000 1.091 106 F CA -0.614 57.447 58.000 0.102 0.000 1.300 106 F CB 0.233 39.328 39.000 0.159 0.000 1.071 106 F HN 0.135 nan 8.300 nan 0.000 0.578 107 M N 0.544 120.003 119.600 -0.235 0.000 2.426 107 M HA 0.454 4.934 4.480 0.000 0.000 0.289 107 M C -1.620 174.452 176.300 -0.380 0.000 1.168 107 M CA -0.226 54.950 55.300 -0.206 0.000 0.933 107 M CB 2.046 34.566 32.600 -0.132 0.000 1.750 107 M HN -0.091 nan 8.290 nan 0.000 0.494 108 S N 4.461 119.980 115.700 -0.301 0.000 2.608 108 S HA 0.947 5.417 4.470 0.000 0.000 0.291 108 S C -0.873 173.506 174.600 -0.368 0.000 1.146 108 S CA -0.792 57.214 58.200 -0.324 0.000 1.043 108 S CB 1.509 64.584 63.200 -0.208 0.000 1.037 108 S HN 0.660 nan 8.310 nan 0.000 0.520 109 L N -1.112 119.880 121.223 -0.385 0.000 2.963 109 L HA 1.055 5.395 4.340 0.000 0.000 0.273 109 L C -0.504 176.191 176.870 -0.292 0.000 1.078 109 L CA -1.026 53.609 54.840 -0.342 0.000 0.970 109 L CB 1.191 42.972 42.059 -0.464 0.000 1.564 109 L HN 0.815 nan 8.230 nan 0.000 0.381 110 G N -0.210 108.439 108.800 -0.252 0.000 2.466 110 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 110 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 110 G C -1.553 173.198 174.900 -0.248 0.000 1.460 110 G CA -0.938 44.004 45.100 -0.263 0.000 0.791 110 G HN 0.720 nan 8.290 nan 0.000 0.505 111 I N 1.772 122.139 120.570 -0.339 0.000 2.683 111 I HA 0.301 4.471 4.170 0.000 0.000 0.286 111 I C 0.919 176.916 176.117 -0.199 0.000 1.175 111 I CA 0.535 61.649 61.300 -0.310 0.000 1.429 111 I CB 0.782 38.469 38.000 -0.522 0.000 1.371 111 I HN 0.618 nan 8.210 nan 0.000 0.569 112 S N 6.514 122.143 115.700 -0.119 0.000 2.661 112 S HA 0.686 5.156 4.470 0.000 0.000 0.285 112 S C -0.727 173.852 174.600 -0.035 0.000 1.138 112 S CA -1.004 57.161 58.200 -0.059 0.000 0.855 112 S CB 1.882 65.061 63.200 -0.036 0.000 1.136 112 S HN 0.400 nan 8.310 nan 0.000 0.484 113 I N 1.686 122.249 120.570 -0.010 0.000 2.336 113 I HA 0.371 4.541 4.170 0.000 0.000 0.292 113 I C -0.242 175.884 176.117 0.015 0.000 0.991 113 I CA -0.427 60.867 61.300 -0.010 0.000 1.227 113 I CB 1.563 39.552 38.000 -0.018 0.000 1.366 113 I HN 0.610 nan 8.210 nan 0.000 0.466 114 M N 8.662 128.284 119.600 0.037 0.000 2.268 114 M HA 0.639 5.119 4.480 0.000 0.000 0.344 114 M C -1.130 175.211 176.300 0.070 0.000 1.106 114 M CA -0.533 54.817 55.300 0.084 0.000 1.010 114 M CB 1.563 34.261 32.600 0.165 0.000 1.649 114 M HN 0.612 nan 8.290 nan 0.000 0.443 115 I N 1.045 121.652 120.570 0.062 0.000 2.969 115 I HA 0.615 4.786 4.170 0.000 0.000 0.307 115 I C -1.255 174.899 176.117 0.062 0.000 1.149 115 I CA -1.200 60.130 61.300 0.050 0.000 1.008 115 I CB 1.995 40.009 38.000 0.023 0.000 1.232 115 I HN 0.615 nan 8.210 nan 0.000 0.435 116 K N 3.685 124.124 120.400 0.065 0.000 2.322 116 K HA 0.240 4.561 4.320 0.000 0.000 0.283 116 K C -0.392 176.235 176.600 0.045 0.000 1.042 116 K CA -0.008 56.316 56.287 0.061 0.000 0.958 116 K CB 0.666 33.206 32.500 0.066 0.000 0.984 116 K HN 0.586 nan 8.250 nan 0.000 0.473 117 K N 2.769 123.194 120.400 0.040 0.000 2.543 117 K HA -0.052 4.268 4.320 0.000 0.000 0.279 117 K C 0.787 177.403 176.600 0.027 0.000 1.001 117 K CA 1.497 57.803 56.287 0.032 0.000 1.088 117 K CB -0.014 32.504 32.500 0.030 0.000 0.863 117 K HN 0.954 nan 8.250 nan 0.000 0.488 118 G N 2.259 111.073 108.800 0.022 0.000 2.232 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 118 G C 0.198 175.108 174.900 0.016 0.000 0.996 118 G CA -0.012 45.099 45.100 0.018 0.000 0.626 118 G HN 0.585 nan 8.290 nan 0.000 0.509 119 T N 4.472 119.037 114.554 0.019 0.000 2.829 119 T HA 0.418 4.769 4.350 0.000 0.000 0.293 119 T C -1.530 173.172 174.700 0.003 0.000 0.970 119 T CA 0.426 62.535 62.100 0.014 0.000 1.168 119 T CB 1.414 70.293 68.868 0.017 0.000 0.911 119 T HN 0.284 nan 8.240 nan 0.000 0.535 120 P HA 0.233 nan 4.420 nan 0.000 0.231 120 P C -0.847 176.440 177.300 -0.021 0.000 1.756 120 P CA -0.024 63.070 63.100 -0.009 0.000 0.990 120 P CB -0.265 31.431 31.700 -0.007 0.000 1.973 121 I N 1.413 121.968 120.570 -0.024 0.000 2.607 121 I HA 0.220 4.390 4.170 0.000 0.000 0.290 121 I C 0.779 176.878 176.117 -0.031 0.000 1.129 121 I CA -0.624 60.650 61.300 -0.043 0.000 1.042 121 I CB 2.498 40.459 38.000 -0.066 0.000 1.242 121 I HN 0.016 nan 8.210 nan 0.000 0.421 122 E N 3.110 123.291 120.200 -0.031 0.000 2.641 122 E HA 0.191 4.541 4.350 0.000 0.000 0.224 122 E C -0.356 176.235 176.600 -0.015 0.000 0.951 122 E CA 0.123 56.513 56.400 -0.017 0.000 1.102 122 E CB 0.760 30.452 29.700 -0.012 0.000 1.091 122 E HN 0.670 nan 8.360 nan 0.000 0.507 123 S N -2.047 113.637 115.700 -0.026 0.000 2.611 123 S HA 0.636 5.106 4.470 0.000 0.000 0.268 123 S C 0.871 175.458 174.600 -0.022 0.000 1.156 123 S CA -0.424 57.770 58.200 -0.009 0.000 0.817 123 S CB 0.666 63.867 63.200 0.001 0.000 1.122 123 S HN 0.016 nan 8.310 nan 0.000 0.466 124 A N 0.832 123.676 122.820 0.040 0.000 1.908 124 A HA -0.079 4.241 4.320 0.000 0.000 0.218 124 A C 1.946 179.540 177.584 0.016 0.000 1.181 124 A CA 2.113 54.195 52.037 0.075 0.000 0.627 124 A CB -1.272 17.919 19.000 0.319 0.000 0.818 124 A HN 0.994 nan 8.150 nan 0.000 0.445 125 E N -0.263 119.947 120.200 0.016 0.000 2.077 125 E HA -0.242 4.108 4.350 0.000 0.000 0.193 125 E C 1.333 177.901 176.600 -0.053 0.000 0.989 125 E CA 1.366 57.755 56.400 -0.018 0.000 0.800 125 E CB -0.134 29.551 29.700 -0.025 0.000 0.746 125 E HN 0.526 nan 8.360 nan 0.000 0.452 126 D N 0.471 120.832 120.400 -0.064 0.000 2.123 126 D HA -0.181 4.459 4.640 0.000 0.000 0.196 126 D C 2.048 178.263 176.300 -0.141 0.000 0.992 126 D CA 0.931 54.881 54.000 -0.083 0.000 0.833 126 D CB -0.224 40.532 40.800 -0.073 0.000 0.954 126 D HN 0.265 nan 8.370 nan 0.000 0.455 127 L N 0.805 121.888 121.223 -0.234 0.000 2.017 127 L HA -0.173 4.167 4.340 0.000 0.000 0.208 127 L C 2.484 179.136 176.870 -0.363 0.000 1.073 127 L CA 1.487 56.043 54.840 -0.474 0.000 0.745 127 L CB -0.644 40.869 42.059 -0.910 0.000 0.894 127 L HN 0.099 nan 8.230 nan 0.000 0.432 128 S N -0.082 115.506 115.700 -0.186 0.000 2.474 128 S HA -0.135 4.335 4.470 0.000 0.000 0.235 128 S C 1.658 176.244 174.600 -0.024 0.000 0.997 128 S CA 1.157 59.345 58.200 -0.020 0.000 0.949 128 S CB -0.428 62.803 63.200 0.052 0.000 0.766 128 S HN 0.389 nan 8.310 nan 0.000 0.517 129 K N 0.322 120.689 120.400 -0.056 0.000 2.675 129 K HA 0.498 4.818 4.320 0.000 0.000 0.213 129 K C 0.155 176.725 176.600 -0.049 0.000 1.074 129 K CA -0.009 56.253 56.287 -0.041 0.000 1.172 129 K CB -0.537 31.941 32.500 -0.036 0.000 0.927 129 K HN 0.870 nan 8.250 nan 0.000 0.471 130 Q N -3.590 116.168 119.800 -0.069 0.000 2.829 130 Q HA 0.408 4.748 4.340 0.000 0.000 0.296 130 Q C 0.148 176.081 176.000 -0.112 0.000 0.893 130 Q CA -0.061 55.701 55.803 -0.069 0.000 0.772 130 Q CB 0.359 29.063 28.738 -0.057 0.000 1.489 130 Q HN 0.122 nan 8.270 nan 0.000 0.420 131 T N -5.409 109.092 114.554 -0.088 0.000 3.009 131 T HA 0.319 4.669 4.350 0.000 0.000 0.267 131 T C 1.401 176.084 174.700 -0.029 0.000 0.942 131 T CA 0.564 62.594 62.100 -0.116 0.000 0.883 131 T CB 0.001 68.833 68.868 -0.059 0.000 1.192 131 T HN 0.691 nan 8.240 nan 0.000 0.524 132 E N 2.117 122.310 120.200 -0.011 0.000 2.118 132 E HA 0.108 4.458 4.350 0.000 0.000 0.195 132 E C 0.950 177.572 176.600 0.035 0.000 0.992 132 E CA 1.025 57.433 56.400 0.014 0.000 0.804 132 E CB -0.778 28.926 29.700 0.007 0.000 0.741 132 E HN 0.819 nan 8.360 nan 0.000 0.458 133 I N 0.944 121.533 120.570 0.032 0.000 2.307 133 I HA 0.525 4.695 4.170 0.000 0.000 0.287 133 I C 0.507 176.705 176.117 0.135 0.000 1.054 133 I CA -0.882 60.459 61.300 0.069 0.000 1.218 133 I CB 1.310 39.329 38.000 0.031 0.000 1.398 133 I HN 0.340 nan 8.210 nan 0.000 0.475 134 A N 6.974 129.905 122.820 0.185 0.000 2.346 134 A HA 0.619 4.939 4.320 0.000 0.000 0.252 134 A C -0.741 176.998 177.584 0.259 0.000 1.089 134 A CA 0.206 52.397 52.037 0.257 0.000 0.797 134 A CB 0.331 19.509 19.000 0.297 0.000 1.047 134 A HN 0.727 nan 8.150 nan 0.000 0.494 135 Y N -2.769 117.592 120.300 0.102 0.000 2.604 135 Y HA 0.697 5.247 4.550 -0.000 0.000 0.331 135 Y C -0.109 175.758 175.900 -0.055 0.000 1.158 135 Y CA -0.546 57.428 58.100 -0.211 0.000 1.056 135 Y CB 0.510 38.854 38.460 -0.193 0.000 1.330 135 Y HN 1.245 nan 8.280 nan 0.000 0.457 136 G N 0.144 108.933 108.800 -0.018 0.000 2.650 136 G HA2 0.665 4.625 3.960 0.000 0.000 0.310 136 G HA3 0.665 4.625 3.960 0.000 0.000 0.310 136 G C -1.199 173.843 174.900 0.236 0.000 1.270 136 G CA -0.325 44.773 45.100 -0.003 0.000 0.810 136 G HN 1.315 nan 8.290 nan 0.000 0.493 137 T N -2.714 112.072 114.554 0.386 0.000 2.716 137 T HA 0.655 5.005 4.350 0.000 0.000 0.286 137 T C -0.757 174.346 174.700 0.672 0.000 1.052 137 T CA -0.636 61.752 62.100 0.481 0.000 1.024 137 T CB 1.383 70.507 68.868 0.426 0.000 1.349 137 T HN 0.964 nan 8.240 nan 0.000 0.525 138 L N 2.588 124.122 121.223 0.518 0.000 2.490 138 L HA 0.232 4.572 4.340 0.000 0.000 0.274 138 L C 1.343 178.416 176.870 0.338 0.000 1.201 138 L CA 0.223 55.313 54.840 0.417 0.000 0.869 138 L CB 0.211 42.450 42.059 0.301 0.000 1.123 138 L HN 0.864 nan 8.230 nan 0.000 0.484 139 D N 0.862 121.415 120.400 0.256 0.000 2.403 139 D HA -0.053 4.587 4.640 0.000 0.000 0.227 139 D C -0.248 176.018 176.300 -0.058 0.000 0.995 139 D CA 0.871 54.890 54.000 0.031 0.000 0.928 139 D CB -0.249 40.583 40.800 0.054 0.000 0.887 139 D HN 0.453 nan 8.370 nan 0.000 0.529 140 S N -2.988 112.736 115.700 0.040 0.000 2.552 140 S HA 0.671 5.141 4.470 0.000 0.000 0.272 140 S C -0.011 174.625 174.600 0.060 0.000 1.150 140 S CA -0.540 57.673 58.200 0.022 0.000 0.849 140 S CB 1.868 65.078 63.200 0.016 0.000 1.113 140 S HN 0.880 nan 8.310 nan 0.000 0.458 141 G N 0.983 109.806 108.800 0.038 0.000 2.409 141 G HA2 0.159 4.119 3.960 0.000 0.000 0.421 141 G HA3 0.159 4.119 3.960 0.000 0.000 0.421 141 G C 0.564 175.485 174.900 0.034 0.000 1.259 141 G CA 0.451 45.579 45.100 0.045 0.000 1.011 141 G HN 1.702 nan 8.290 nan 0.000 0.497 142 S N -1.130 114.584 115.700 0.023 0.000 2.365 142 S HA -0.174 4.296 4.470 0.000 0.000 0.221 142 S C 2.572 177.183 174.600 0.017 0.000 1.037 142 S CA 3.225 61.425 58.200 0.001 0.000 1.060 142 S CB -0.831 62.347 63.200 -0.037 0.000 0.974 142 S HN 1.280 nan 8.310 nan 0.000 0.427 143 T N 1.714 116.285 114.554 0.028 0.000 2.759 143 T HA -0.124 4.226 4.350 0.000 0.000 0.269 143 T C 1.864 176.731 174.700 0.279 0.000 1.042 143 T CA 1.714 63.867 62.100 0.087 0.000 1.140 143 T CB -0.314 68.609 68.868 0.092 0.000 0.864 143 T HN 0.499 nan 8.240 nan 0.000 0.455 144 K N 0.746 121.286 120.400 0.233 0.000 2.001 144 K HA -0.119 4.201 4.320 0.000 0.000 0.208 144 K C 2.300 178.928 176.600 0.047 0.000 1.048 144 K CA 1.136 57.578 56.287 0.259 0.000 0.932 144 K CB 0.023 32.607 32.500 0.141 0.000 0.715 144 K HN 0.087 nan 8.250 nan 0.000 0.437 145 E N 0.321 120.500 120.200 -0.035 0.000 2.160 145 E HA -0.205 4.145 4.350 0.000 0.000 0.195 145 E C 1.728 178.224 176.600 -0.173 0.000 0.991 145 E CA 0.855 57.164 56.400 -0.152 0.000 0.810 145 E CB -0.340 29.305 29.700 -0.092 0.000 0.742 145 E HN 0.342 nan 8.360 nan 0.000 0.466 146 F N 0.707 120.511 119.950 -0.243 0.000 2.065 146 F HA -0.251 4.277 4.527 0.001 0.000 0.298 146 F C 2.042 177.586 175.800 -0.426 0.000 1.112 146 F CA 1.539 59.316 58.000 -0.372 0.000 1.212 146 F CB -0.546 38.139 39.000 -0.525 0.000 0.975 146 F HN -0.071 nan 8.300 nan 0.000 0.476 147 F N 0.148 119.988 119.950 -0.182 0.000 2.186 147 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 147 F C 2.723 178.190 175.800 -0.555 0.000 1.090 147 F CA 1.534 59.415 58.000 -0.198 0.000 1.307 147 F CB -0.684 38.459 39.000 0.239 0.000 1.019 147 F HN -0.136 nan 8.300 nan 0.000 0.489 148 R N 0.977 120.904 120.500 -0.956 0.000 2.096 148 R HA -0.143 4.197 4.340 0.000 0.000 0.235 148 R C 2.333 178.220 176.300 -0.689 0.000 1.127 148 R CA 1.636 56.777 56.100 -1.598 0.000 0.968 148 R CB -0.177 29.306 30.300 -1.361 0.000 0.861 148 R HN 0.253 nan 8.270 nan 0.000 0.440 149 R N 0.333 120.553 120.500 -0.468 0.000 2.362 149 R HA 0.127 4.467 4.340 0.000 0.000 0.227 149 R C 0.767 176.900 176.300 -0.278 0.000 0.905 149 R CA 0.522 56.441 56.100 -0.302 0.000 1.067 149 R CB -0.296 29.858 30.300 -0.244 0.000 1.078 149 R HN 0.220 nan 8.270 nan 0.000 0.516 150 S N 0.214 115.700 115.700 -0.357 0.000 2.572 150 S HA 0.127 4.597 4.470 0.000 0.000 0.279 150 S C 0.642 175.176 174.600 -0.109 0.000 1.341 150 S CA 0.000 58.015 58.200 -0.308 0.000 1.043 150 S CB 0.765 63.741 63.200 -0.374 0.000 0.887 150 S HN 0.578 nan 8.310 nan 0.000 0.516 151 K N 2.351 122.708 120.400 -0.072 0.000 2.355 151 K HA 0.245 4.565 4.320 0.000 0.000 0.198 151 K C -0.137 176.454 176.600 -0.015 0.000 1.039 151 K CA -0.205 56.063 56.287 -0.030 0.000 1.075 151 K CB 0.215 32.693 32.500 -0.036 0.000 0.870 151 K HN 0.517 nan 8.250 nan 0.000 0.540 152 I N 1.867 122.432 120.570 -0.008 0.000 2.618 152 I HA -0.033 4.137 4.170 0.000 0.000 0.284 152 I C 1.731 177.797 176.117 -0.084 0.000 1.146 152 I CA 0.260 61.509 61.300 -0.085 0.000 1.425 152 I CB 0.412 38.288 38.000 -0.207 0.000 1.383 152 I HN 0.112 nan 8.210 nan 0.000 0.562 153 A N 7.019 129.780 122.820 -0.099 0.000 1.869 153 A HA -0.164 4.156 4.320 0.000 0.000 0.218 153 A C 2.216 179.779 177.584 -0.036 0.000 1.203 153 A CA 2.157 54.164 52.037 -0.050 0.000 0.638 153 A CB -0.768 18.198 19.000 -0.056 0.000 0.831 153 A HN 0.603 nan 8.150 nan 0.000 0.450 154 V N -1.013 118.811 119.914 -0.149 0.000 2.343 154 V HA -0.228 3.892 4.120 0.000 0.000 0.247 154 V C 2.366 178.543 176.094 0.139 0.000 1.051 154 V CA 2.056 64.306 62.300 -0.083 0.000 1.036 154 V CB -1.007 30.691 31.823 -0.209 0.000 0.654 154 V HN 0.547 nan 8.190 nan 0.000 0.451 155 F N 0.629 120.693 119.950 0.190 0.000 2.206 155 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 155 F C 2.220 178.233 175.800 0.355 0.000 1.090 155 F CA 1.271 59.467 58.000 0.326 0.000 1.323 155 F CB -1.042 38.019 39.000 0.101 0.000 1.028 155 F HN 0.290 nan 8.300 nan 0.000 0.492 156 D N 0.208 120.832 120.400 0.373 0.000 2.178 156 D HA -0.166 4.474 4.640 0.000 0.000 0.202 156 D C 2.194 178.691 176.300 0.329 0.000 0.974 156 D CA 1.074 55.271 54.000 0.329 0.000 0.841 156 D CB -0.051 40.862 40.800 0.188 0.000 0.953 156 D HN 0.171 nan 8.370 nan 0.000 0.478 157 K N -0.552 120.005 120.400 0.261 0.000 2.103 157 K HA -0.078 4.243 4.320 0.000 0.000 0.204 157 K C 2.100 178.875 176.600 0.293 0.000 1.052 157 K CA 0.810 57.228 56.287 0.218 0.000 0.945 157 K CB -0.037 32.553 32.500 0.149 0.000 0.722 157 K HN 0.179 nan 8.250 nan 0.000 0.443 158 M N -0.322 119.513 119.600 0.392 0.000 2.159 158 M HA -0.192 4.288 4.480 0.000 0.000 0.263 158 M C 2.012 178.548 176.300 0.394 0.000 1.063 158 M CA 1.500 57.078 55.300 0.462 0.000 1.110 158 M CB -0.372 32.529 32.600 0.502 0.000 1.374 158 M HN 0.414 nan 8.290 nan 0.000 0.411 159 W N 0.954 122.410 121.300 0.260 0.000 2.358 159 W HA -0.187 4.473 4.660 -0.001 0.000 0.303 159 W C 1.684 178.279 176.519 0.127 0.000 1.208 159 W CA 1.695 59.159 57.345 0.199 0.000 1.274 159 W CB -0.289 29.315 29.460 0.240 0.000 1.138 159 W HN 0.145 nan 8.180 nan 0.000 0.515 160 T N 0.435 114.992 114.554 0.006 0.000 2.759 160 T HA -0.314 4.036 4.350 0.000 0.000 0.269 160 T C 1.304 175.895 174.700 -0.183 0.000 1.042 160 T CA 2.000 64.017 62.100 -0.138 0.000 1.140 160 T CB -0.865 68.024 68.868 0.034 0.000 0.864 160 T HN 0.373 nan 8.240 nan 0.000 0.455 161 Y N 1.656 121.862 120.300 -0.157 0.000 2.133 161 Y HA -0.039 4.511 4.550 -0.000 0.000 0.287 161 Y C 2.243 177.942 175.900 -0.335 0.000 1.134 161 Y CA 1.234 59.214 58.100 -0.199 0.000 1.133 161 Y CB -0.524 37.849 38.460 -0.145 0.000 0.987 161 Y HN 0.099 nan 8.280 nan 0.000 0.502 162 M N 0.049 119.151 119.600 -0.829 0.000 2.213 162 M HA -0.196 4.284 4.480 0.000 0.000 0.263 162 M C 2.216 178.092 176.300 -0.708 0.000 1.062 162 M CA 1.583 56.312 55.300 -0.951 0.000 1.105 162 M CB -0.333 31.950 32.600 -0.529 0.000 1.385 162 M HN 0.239 nan 8.290 nan 0.000 0.417 163 R N -0.276 119.754 120.500 -0.783 0.000 2.094 163 R HA -0.120 4.220 4.340 0.000 0.000 0.239 163 R C 1.697 177.787 176.300 -0.350 0.000 1.137 163 R CA 1.793 57.484 56.100 -0.682 0.000 0.943 163 R CB -0.396 29.458 30.300 -0.743 0.000 0.850 163 R HN 0.272 nan 8.270 nan 0.000 0.433 164 S N -0.466 115.014 115.700 -0.366 0.000 2.559 164 S HA 0.272 4.742 4.470 0.000 0.000 0.226 164 S C 0.085 174.520 174.600 -0.276 0.000 1.000 164 S CA -0.333 57.718 58.200 -0.248 0.000 0.948 164 S CB 1.206 64.298 63.200 -0.179 0.000 0.870 164 S HN 0.375 nan 8.310 nan 0.000 0.497 165 A N 2.418 124.957 122.820 -0.468 0.000 2.540 165 A HA 0.343 4.663 4.320 0.000 0.000 0.239 165 A C 0.245 177.675 177.584 -0.258 0.000 1.061 165 A CA 0.420 52.179 52.037 -0.462 0.000 0.758 165 A CB 0.209 18.677 19.000 -0.887 0.000 0.991 165 A HN 0.201 nan 8.150 nan 0.000 0.502 166 E N 2.075 122.185 120.200 -0.151 0.000 2.275 166 E HA 0.452 4.802 4.350 0.000 0.000 0.270 166 E C -2.440 174.125 176.600 -0.058 0.000 0.882 166 E CA -1.442 54.902 56.400 -0.093 0.000 0.758 166 E CB 1.070 30.731 29.700 -0.065 0.000 1.195 166 E HN 0.590 nan 8.360 nan 0.000 0.419 167 P HA 0.043 nan 4.420 nan 0.000 0.270 167 P C -0.145 177.096 177.300 -0.098 0.000 1.223 167 P CA -0.222 62.840 63.100 -0.063 0.000 0.785 167 P CB 0.509 32.175 31.700 -0.057 0.000 0.923 168 S N 0.224 115.874 115.700 -0.083 0.000 2.558 168 S HA 0.033 4.503 4.470 0.000 0.000 0.288 168 S C 0.956 175.455 174.600 -0.169 0.000 1.318 168 S CA -0.247 57.894 58.200 -0.099 0.000 1.056 168 S CB -0.009 63.206 63.200 0.026 0.000 0.853 168 S HN 0.340 nan 8.310 nan 0.000 0.505 169 V N 2.955 122.653 119.914 -0.360 0.000 3.542 169 V HA 0.464 4.584 4.120 0.000 0.000 0.296 169 V C 0.017 175.952 176.094 -0.264 0.000 1.364 169 V CA -0.283 61.843 62.300 -0.290 0.000 1.118 169 V CB -1.299 30.307 31.823 -0.362 0.000 0.972 169 V HN 0.637 nan 8.190 nan 0.000 0.430 170 F N 1.361 121.355 119.950 0.073 0.000 2.379 170 F HA 0.721 5.248 4.527 -0.000 0.000 0.332 170 F C 0.263 176.111 175.800 0.079 0.000 1.096 170 F CA -0.826 57.249 58.000 0.124 0.000 1.105 170 F CB 1.843 40.901 39.000 0.096 0.000 1.189 170 F HN 0.043 nan 8.300 nan 0.000 0.515 171 V N 0.363 120.463 119.914 0.309 0.000 2.864 171 V HA 0.577 4.697 4.120 0.000 0.000 0.314 171 V C 0.516 176.706 176.094 0.159 0.000 1.073 171 V CA -1.082 61.303 62.300 0.143 0.000 0.956 171 V CB 2.084 33.923 31.823 0.025 0.000 1.023 171 V HN 0.746 nan 8.190 nan 0.000 0.435 172 R N 1.194 121.751 120.500 0.094 0.000 2.153 172 R HA 0.144 4.484 4.340 0.000 0.000 0.218 172 R C 0.929 177.289 176.300 0.099 0.000 1.072 172 R CA 1.345 57.499 56.100 0.089 0.000 0.990 172 R CB -0.270 30.064 30.300 0.057 0.000 0.889 172 R HN 1.030 nan 8.270 nan 0.000 0.452 173 T N -4.864 109.742 114.554 0.087 0.000 2.883 173 T HA 0.276 4.626 4.350 0.000 0.000 0.296 173 T C 0.930 175.695 174.700 0.109 0.000 1.117 173 T CA -0.665 61.496 62.100 0.102 0.000 1.006 173 T CB 2.059 70.970 68.868 0.072 0.000 1.191 173 T HN -0.167 nan 8.240 nan 0.000 0.508 174 T N 1.188 115.839 114.554 0.162 0.000 2.746 174 T HA -0.000 4.350 4.350 0.000 0.000 0.267 174 T C 2.385 177.139 174.700 0.089 0.000 1.039 174 T CA 1.666 63.893 62.100 0.212 0.000 1.142 174 T CB -0.849 68.174 68.868 0.258 0.000 0.866 174 T HN 0.850 nan 8.240 nan 0.000 0.444 175 A N 1.458 124.323 122.820 0.076 0.000 1.978 175 A HA -0.151 4.169 4.320 0.000 0.000 0.220 175 A C 2.179 179.751 177.584 -0.020 0.000 1.170 175 A CA 2.048 54.111 52.037 0.043 0.000 0.636 175 A CB -0.546 18.483 19.000 0.048 0.000 0.810 175 A HN 0.486 nan 8.150 nan 0.000 0.448 176 E N 0.196 120.368 120.200 -0.047 0.000 2.150 176 E HA -0.017 4.333 4.350 0.000 0.000 0.193 176 E C 1.921 178.399 176.600 -0.203 0.000 0.985 176 E CA 1.543 57.887 56.400 -0.092 0.000 0.814 176 E CB -0.824 28.837 29.700 -0.065 0.000 0.752 176 E HN 0.372 nan 8.360 nan 0.000 0.466 177 G N 0.045 108.613 108.800 -0.387 0.000 2.402 177 G HA2 -0.181 3.780 3.960 0.000 0.000 0.216 177 G HA3 -0.181 3.780 3.960 0.000 0.000 0.216 177 G C 1.719 176.356 174.900 -0.439 0.000 1.162 177 G CA 0.885 45.472 45.100 -0.855 0.000 0.777 177 G HN 0.246 nan 8.290 nan 0.000 0.539 178 V N 1.557 121.346 119.914 -0.207 0.000 2.295 178 V HA -0.119 4.001 4.120 0.000 0.000 0.246 178 V C 3.336 179.441 176.094 0.019 0.000 1.049 178 V CA 2.046 64.357 62.300 0.018 0.000 1.024 178 V CB -0.813 31.059 31.823 0.082 0.000 0.648 178 V HN 0.460 nan 8.190 nan 0.000 0.447 179 A N -0.095 122.714 122.820 -0.019 0.000 1.902 179 A HA -0.274 4.046 4.320 0.000 0.000 0.217 179 A C 2.388 179.961 177.584 -0.018 0.000 1.181 179 A CA 2.128 54.158 52.037 -0.012 0.000 0.623 179 A CB -0.603 18.382 19.000 -0.025 0.000 0.818 179 A HN 0.490 nan 8.150 nan 0.000 0.443 180 R N -0.458 120.003 120.500 -0.064 0.000 2.105 180 R HA -0.110 4.230 4.340 0.000 0.000 0.239 180 R C 1.888 178.231 176.300 0.072 0.000 1.135 180 R CA 1.770 57.810 56.100 -0.101 0.000 0.967 180 R CB -0.384 29.708 30.300 -0.347 0.000 0.861 180 R HN 0.319 nan 8.270 nan 0.000 0.442 181 V N 0.712 120.745 119.914 0.198 0.000 2.358 181 V HA -0.205 3.916 4.120 0.000 0.000 0.246 181 V C 2.341 178.515 176.094 0.133 0.000 1.047 181 V CA 1.889 64.338 62.300 0.247 0.000 1.035 181 V CB -0.471 31.484 31.823 0.221 0.000 0.658 181 V HN 0.371 nan 8.190 nan 0.000 0.452 182 R N 0.093 120.646 120.500 0.087 0.000 2.115 182 R HA -0.052 4.288 4.340 0.000 0.000 0.230 182 R C 1.680 178.006 176.300 0.044 0.000 1.111 182 R CA 0.814 56.949 56.100 0.058 0.000 0.976 182 R CB -0.081 30.245 30.300 0.042 0.000 0.870 182 R HN 0.335 nan 8.270 nan 0.000 0.445 183 K N -0.332 120.088 120.400 0.033 0.000 2.397 183 K HA 0.193 4.513 4.320 0.000 0.000 0.202 183 K C 0.550 177.162 176.600 0.020 0.000 1.022 183 K CA 0.221 56.518 56.287 0.017 0.000 1.141 183 K CB 1.290 33.788 32.500 -0.003 0.000 0.857 183 K HN -0.075 nan 8.250 nan 0.000 0.514 184 S N 0.821 116.549 115.700 0.047 0.000 2.582 184 S HA 0.098 4.568 4.470 0.000 0.000 0.234 184 S C -0.059 174.580 174.600 0.065 0.000 0.961 184 S CA -0.279 57.956 58.200 0.057 0.000 0.953 184 S CB 0.009 63.273 63.200 0.107 0.000 0.800 184 S HN 0.250 nan 8.310 nan 0.000 0.471 185 K N 0.911 121.343 120.400 0.052 0.000 3.071 185 K HA -0.232 4.088 4.320 0.000 0.000 0.262 185 K C 0.854 177.486 176.600 0.053 0.000 0.977 185 K CA 0.323 56.637 56.287 0.045 0.000 0.721 185 K CB -2.242 30.278 32.500 0.034 0.000 1.293 185 K HN 0.599 nan 8.250 nan 0.000 0.475 186 G N -0.160 108.681 108.800 0.069 0.000 2.162 186 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 186 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 186 G C 0.534 175.482 174.900 0.080 0.000 0.976 186 G CA 0.558 45.698 45.100 0.067 0.000 0.655 186 G HN 0.245 nan 8.290 nan 0.000 0.533 187 K N -0.759 119.705 120.400 0.106 0.000 2.410 187 K HA 0.335 4.655 4.320 0.000 0.000 0.200 187 K C -0.319 176.410 176.600 0.216 0.000 1.023 187 K CA -0.251 56.111 56.287 0.123 0.000 1.149 187 K CB 0.279 32.838 32.500 0.099 0.000 0.859 187 K HN 0.570 nan 8.250 nan 0.000 0.514 188 Y N 0.022 120.362 120.300 0.068 0.000 2.401 188 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 188 Y C -1.571 174.404 175.900 0.124 0.000 1.071 188 Y CA -1.390 56.768 58.100 0.097 0.000 1.049 188 Y CB 1.535 40.035 38.460 0.067 0.000 1.239 188 Y HN -0.016 nan 8.280 nan 0.000 0.437 189 A N 5.196 127.737 122.820 -0.465 0.000 2.342 189 A HA 0.639 4.959 4.320 0.000 0.000 0.323 189 A C -2.339 174.975 177.584 -0.450 0.000 1.125 189 A CA -0.542 51.326 52.037 -0.281 0.000 0.785 189 A CB 0.722 19.638 19.000 -0.140 0.000 1.221 189 A HN 0.673 nan 8.150 nan 0.000 0.463 190 Y N 1.934 122.075 120.300 -0.266 0.000 2.377 190 Y HA 0.628 5.178 4.550 0.000 0.000 0.339 190 Y C -0.952 174.956 175.900 0.012 0.000 1.011 190 Y CA -1.289 56.747 58.100 -0.107 0.000 1.093 190 Y CB 1.412 39.938 38.460 0.109 0.000 1.201 190 Y HN 0.555 nan 8.280 nan 0.000 0.455 191 L N 7.965 128.921 121.223 -0.444 0.000 2.265 191 L HA 0.583 4.923 4.340 0.000 0.000 0.289 191 L C -0.639 175.852 176.870 -0.631 0.000 1.033 191 L CA -0.388 54.251 54.840 -0.334 0.000 0.814 191 L CB 0.640 42.685 42.059 -0.023 0.000 1.203 191 L HN 0.673 nan 8.230 nan 0.000 0.423 192 L N -0.298 120.693 121.223 -0.387 0.000 2.630 192 L HA 0.595 4.935 4.340 0.000 0.000 0.258 192 L C -0.858 175.949 176.870 -0.106 0.000 1.072 192 L CA -1.113 53.567 54.840 -0.267 0.000 0.885 192 L CB 1.772 43.708 42.059 -0.206 0.000 1.502 192 L HN 0.330 nan 8.230 nan 0.000 0.406 193 E N 0.974 121.147 120.200 -0.045 0.000 2.465 193 E HA 0.012 4.363 4.350 0.000 0.000 0.260 193 E C 0.950 177.560 176.600 0.017 0.000 0.980 193 E CA 0.572 56.950 56.400 -0.036 0.000 0.927 193 E CB 1.196 30.900 29.700 0.008 0.000 0.934 193 E HN 0.744 nan 8.360 nan 0.000 0.459 194 S N 2.124 117.806 115.700 -0.029 0.000 2.387 194 S HA -0.263 4.207 4.470 0.000 0.000 0.230 194 S C 1.992 176.652 174.600 0.100 0.000 1.035 194 S CA 1.904 60.111 58.200 0.012 0.000 1.014 194 S CB -0.765 62.406 63.200 -0.048 0.000 0.836 194 S HN 0.721 nan 8.310 nan 0.000 0.466 195 T N -0.074 114.546 114.554 0.110 0.000 2.720 195 T HA -0.111 4.239 4.350 0.000 0.000 0.268 195 T C 1.735 176.741 174.700 0.511 0.000 1.037 195 T CA 1.584 63.854 62.100 0.282 0.000 1.144 195 T CB -0.600 68.477 68.868 0.347 0.000 0.864 195 T HN 0.399 nan 8.240 nan 0.000 0.444 196 M N 2.024 121.853 119.600 0.382 0.000 2.254 196 M HA 0.152 4.632 4.480 0.000 0.000 0.265 196 M C 1.941 178.434 176.300 0.322 0.000 1.066 196 M CA 1.217 56.734 55.300 0.362 0.000 1.123 196 M CB -0.933 31.840 32.600 0.288 0.000 1.388 196 M HN 0.176 nan 8.290 nan 0.000 0.425 197 N N 0.917 119.768 118.700 0.251 0.000 2.120 197 N HA -0.203 4.537 4.740 0.000 0.000 0.188 197 N C 1.457 177.099 175.510 0.219 0.000 1.024 197 N CA 1.964 55.136 53.050 0.203 0.000 0.852 197 N CB -0.244 38.325 38.487 0.136 0.000 1.003 197 N HN 0.748 nan 8.380 nan 0.000 0.424 198 E N -1.575 118.791 120.200 0.278 0.000 2.216 198 E HA -0.188 4.162 4.350 0.000 0.000 0.192 198 E C 1.728 178.536 176.600 0.346 0.000 0.988 198 E CA 0.563 57.145 56.400 0.305 0.000 0.834 198 E CB -0.603 29.285 29.700 0.313 0.000 0.772 198 E HN 0.465 nan 8.360 nan 0.000 0.479 199 Y N 2.259 122.713 120.300 0.257 0.000 2.133 199 Y HA -0.127 4.424 4.550 0.000 0.000 0.287 199 Y C 2.156 178.017 175.900 -0.065 0.000 1.134 199 Y CA 1.221 59.258 58.100 -0.104 0.000 1.133 199 Y CB -0.091 38.172 38.460 -0.329 0.000 0.987 199 Y HN -0.076 nan 8.280 nan 0.000 0.502 200 I N 0.927 121.526 120.570 0.048 0.000 2.423 200 I HA -0.284 3.887 4.170 0.000 0.000 0.254 200 I C 2.340 178.428 176.117 -0.049 0.000 1.151 200 I CA 1.687 62.972 61.300 -0.025 0.000 1.421 200 I CB -1.356 36.709 38.000 0.107 0.000 1.079 200 I HN 0.445 nan 8.210 nan 0.000 0.431 201 E N 0.565 120.773 120.200 0.014 0.000 2.268 201 E HA -0.208 4.143 4.350 0.000 0.000 0.195 201 E C 1.289 177.881 176.600 -0.014 0.000 0.995 201 E CA 0.779 57.198 56.400 0.033 0.000 0.836 201 E CB 0.272 30.031 29.700 0.098 0.000 0.763 201 E HN 0.402 nan 8.360 nan 0.000 0.491 202 Q N 0.430 120.163 119.800 -0.112 0.000 2.222 202 Q HA 0.129 4.469 4.340 0.000 0.000 0.206 202 Q C -0.377 175.487 176.000 -0.227 0.000 0.877 202 Q CA 0.170 55.884 55.803 -0.148 0.000 0.958 202 Q CB 0.626 29.234 28.738 -0.217 0.000 1.075 202 Q HN 0.045 nan 8.270 nan 0.000 0.483 203 R N 0.412 120.775 120.500 -0.228 0.000 2.711 203 R HA 0.430 4.770 4.340 0.000 0.000 0.284 203 R C 0.102 176.344 176.300 -0.096 0.000 0.968 203 R CA -0.695 55.281 56.100 -0.207 0.000 0.924 203 R CB 1.346 31.485 30.300 -0.268 0.000 1.162 203 R HN -0.054 nan 8.270 nan 0.000 0.465 204 K N 2.466 122.826 120.400 -0.068 0.000 2.319 204 K HA 0.085 4.405 4.320 0.000 0.000 0.265 204 K C -1.350 175.238 176.600 -0.021 0.000 1.000 204 K CA -1.029 55.239 56.287 -0.032 0.000 0.943 204 K CB 0.481 32.968 32.500 -0.022 0.000 0.950 204 K HN 0.333 nan 8.250 nan 0.000 0.485 205 P HA 0.074 nan 4.420 nan 0.000 0.255 205 P C -0.707 176.594 177.300 0.001 0.000 1.357 205 P CA 0.008 63.107 63.100 -0.001 0.000 0.839 205 P CB -0.393 31.311 31.700 0.006 0.000 1.356 206 c N 1.112 119.710 118.600 -0.004 0.000 4.350 206 c HA -0.112 4.458 4.570 0.000 0.000 0.302 206 c C 1.129 175.229 174.090 0.017 0.000 1.390 206 c CA 0.923 57.254 56.329 0.004 0.000 2.016 206 c CB -3.107 39.407 42.510 0.006 0.000 1.271 206 c HN 0.519 nan 8.230 nan 0.000 0.760 207 D N -0.322 120.090 120.400 0.021 0.000 2.395 207 D HA 0.161 4.801 4.640 0.000 0.000 0.213 207 D C 0.588 176.912 176.300 0.040 0.000 1.110 207 D CA 0.800 54.817 54.000 0.029 0.000 0.835 207 D CB 0.062 40.879 40.800 0.028 0.000 0.965 207 D HN 0.711 nan 8.370 nan 0.000 0.505 208 T N -2.822 111.759 114.554 0.044 0.000 2.942 208 T HA 0.706 5.056 4.350 0.000 0.000 0.289 208 T C -0.297 174.439 174.700 0.060 0.000 1.044 208 T CA -0.953 61.182 62.100 0.059 0.000 1.023 208 T CB 2.530 71.442 68.868 0.074 0.000 1.123 208 T HN 0.093 nan 8.240 nan 0.000 0.512 209 M N 1.129 120.769 119.600 0.067 0.000 2.465 209 M HA 0.468 4.948 4.480 0.000 0.000 0.284 209 M C -1.838 174.503 176.300 0.068 0.000 1.212 209 M CA -0.756 54.584 55.300 0.065 0.000 0.910 209 M CB 2.396 35.027 32.600 0.051 0.000 1.725 209 M HN 0.884 nan 8.290 nan 0.000 0.477 210 K N 3.609 124.052 120.400 0.072 0.000 2.211 210 K HA 0.662 4.982 4.320 0.000 0.000 0.275 210 K C -1.424 175.202 176.600 0.044 0.000 1.024 210 K CA -0.599 55.726 56.287 0.064 0.000 0.887 210 K CB 1.035 33.583 32.500 0.079 0.000 1.084 210 K HN 0.535 nan 8.250 nan 0.000 0.463 211 V N 0.539 120.470 119.914 0.029 0.000 2.914 211 V HA 0.913 5.033 4.120 0.000 0.000 0.314 211 V C 0.094 176.195 176.094 0.012 0.000 1.084 211 V CA 0.049 62.360 62.300 0.018 0.000 0.963 211 V CB 0.848 32.677 31.823 0.010 0.000 1.025 211 V HN 1.083 nan 8.190 nan 0.000 0.432 212 G N 1.532 110.339 108.800 0.011 0.000 2.829 212 G HA2 0.366 4.326 3.960 0.000 0.000 0.628 212 G HA3 0.366 4.326 3.960 0.000 0.000 0.628 212 G C 0.164 175.071 174.900 0.013 0.000 1.412 212 G CA -0.073 45.035 45.100 0.013 0.000 0.864 212 G HN 2.146 nan 8.290 nan 0.000 0.544 213 G N -0.315 108.496 108.800 0.017 0.000 2.528 213 G HA2 0.534 4.494 3.960 0.000 0.000 0.289 213 G HA3 0.534 4.494 3.960 0.000 0.000 0.289 213 G C 0.155 175.055 174.900 0.000 0.000 1.192 213 G CA -0.256 44.849 45.100 0.007 0.000 0.921 213 G HN 0.836 nan 8.290 nan 0.000 0.512 214 N N -0.247 118.435 118.700 -0.030 0.000 2.492 214 N HA 0.049 4.789 4.740 0.000 0.000 0.260 214 N C 1.542 177.010 175.510 -0.069 0.000 1.215 214 N CA -0.289 52.716 53.050 -0.074 0.000 0.923 214 N CB 1.461 39.880 38.487 -0.113 0.000 1.092 214 N HN 0.319 nan 8.380 nan 0.000 0.448 215 L N -0.087 121.043 121.223 -0.155 0.000 2.240 215 L HA -0.009 4.331 4.340 0.000 0.000 0.211 215 L C 0.536 177.246 176.870 -0.267 0.000 1.106 215 L CA 0.823 55.553 54.840 -0.184 0.000 0.793 215 L CB -0.331 41.444 42.059 -0.472 0.000 0.927 215 L HN 0.626 nan 8.230 nan 0.000 0.446 216 D N -2.279 117.895 120.400 -0.377 0.000 2.752 216 D HA 0.271 4.911 4.640 0.000 0.000 0.313 216 D C -0.938 175.217 176.300 -0.242 0.000 1.225 216 D CA -0.543 53.268 54.000 -0.316 0.000 0.976 216 D CB 1.544 42.014 40.800 -0.549 0.000 1.443 216 D HN -0.291 nan 8.370 nan 0.000 0.515 217 S N -0.864 114.716 115.700 -0.199 0.000 2.561 217 S HA 0.633 5.103 4.470 0.000 0.000 0.303 217 S C -0.601 173.875 174.600 -0.208 0.000 1.110 217 S CA -0.863 57.226 58.200 -0.185 0.000 1.034 217 S CB 1.381 64.503 63.200 -0.131 0.000 1.010 217 S HN 0.379 nan 8.310 nan 0.000 0.482 218 K N 0.780 121.026 120.400 -0.257 0.000 2.399 218 K HA 0.874 5.194 4.320 0.000 0.000 0.260 218 K C -0.403 175.982 176.600 -0.359 0.000 1.049 218 K CA -1.238 54.875 56.287 -0.290 0.000 0.890 218 K CB 1.990 34.300 32.500 -0.317 0.000 1.430 218 K HN 0.657 nan 8.250 nan 0.000 0.459 219 G N 0.178 108.736 108.800 -0.404 0.000 2.718 219 G HA2 0.493 4.453 3.960 0.000 0.000 0.295 219 G HA3 0.493 4.453 3.960 0.000 0.000 0.295 219 G C -1.988 172.617 174.900 -0.492 0.000 1.421 219 G CA -0.456 44.358 45.100 -0.477 0.000 0.902 219 G HN 0.232 nan 8.290 nan 0.000 0.501 220 Y N 0.062 120.018 120.300 -0.574 0.000 2.323 220 Y HA 0.697 5.247 4.550 0.000 0.000 0.331 220 Y C 0.933 176.412 175.900 -0.702 0.000 1.092 220 Y CA -0.766 56.913 58.100 -0.701 0.000 1.150 220 Y CB 2.057 39.915 38.460 -1.004 0.000 1.200 220 Y HN 0.725 nan 8.280 nan 0.000 0.472 221 G N 2.302 111.026 108.800 -0.127 0.000 2.605 221 G HA2 0.659 4.619 3.960 0.000 0.000 0.296 221 G HA3 0.659 4.619 3.960 0.000 0.000 0.296 221 G C -1.387 173.815 174.900 0.504 0.000 1.304 221 G CA -0.944 44.261 45.100 0.176 0.000 0.941 221 G HN 0.536 nan 8.290 nan 0.000 0.475 222 I N 1.134 121.991 120.570 0.478 0.000 2.365 222 I HA 0.477 4.647 4.170 0.000 0.000 0.291 222 I C 0.661 176.907 176.117 0.214 0.000 1.004 222 I CA -0.460 61.033 61.300 0.321 0.000 1.311 222 I CB 1.687 39.806 38.000 0.198 0.000 1.401 222 I HN 0.513 nan 8.210 nan 0.000 0.491 223 A N 4.773 127.633 122.820 0.067 0.000 2.324 223 A HA 0.820 5.140 4.320 0.000 0.000 0.330 223 A C -0.141 177.335 177.584 -0.180 0.000 1.165 223 A CA -0.401 51.520 52.037 -0.193 0.000 0.813 223 A CB 1.066 19.818 19.000 -0.413 0.000 1.197 223 A HN 0.730 nan 8.150 nan 0.000 0.484 224 T N 0.043 114.464 114.554 -0.222 0.000 2.906 224 T HA 0.784 5.134 4.350 0.000 0.000 0.295 224 T C -3.155 171.411 174.700 -0.223 0.000 1.075 224 T CA -2.073 59.917 62.100 -0.183 0.000 1.005 224 T CB 1.625 70.414 68.868 -0.131 0.000 1.136 224 T HN 0.337 nan 8.240 nan 0.000 0.498 225 P HA 0.367 nan 4.420 nan 0.000 0.272 225 P C -0.559 176.636 177.300 -0.174 0.000 1.240 225 P CA -0.668 62.309 63.100 -0.204 0.000 0.791 225 P CB 0.343 31.943 31.700 -0.167 0.000 0.978 226 K N 0.830 121.127 120.400 -0.172 0.000 2.448 226 K HA 0.363 4.683 4.320 0.000 0.000 0.278 226 K C 1.381 177.921 176.600 -0.101 0.000 1.009 226 K CA 1.496 57.703 56.287 -0.134 0.000 0.995 226 K CB -1.064 31.360 32.500 -0.126 0.000 0.917 226 K HN 0.756 nan 8.250 nan 0.000 0.481 227 G N 1.660 110.410 108.800 -0.082 0.000 2.159 227 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 227 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 227 G C 0.193 175.055 174.900 -0.064 0.000 0.977 227 G CA 0.464 45.526 45.100 -0.064 0.000 0.652 227 G HN 0.686 nan 8.290 nan 0.000 0.531 228 S N 0.317 115.971 115.700 -0.077 0.000 2.549 228 S HA 0.475 4.945 4.470 0.000 0.000 0.283 228 S C 1.868 176.433 174.600 -0.058 0.000 1.320 228 S CA 0.813 58.966 58.200 -0.078 0.000 1.058 228 S CB 0.766 63.907 63.200 -0.098 0.000 0.882 228 S HN 1.333 nan 8.310 nan 0.000 0.498 229 S N 4.718 120.387 115.700 -0.053 0.000 2.555 229 S HA -0.014 4.456 4.470 0.000 0.000 0.230 229 S C 1.402 175.988 174.600 -0.025 0.000 0.978 229 S CA 0.169 58.349 58.200 -0.033 0.000 0.934 229 S CB -0.222 62.961 63.200 -0.028 0.000 0.766 229 S HN 0.603 nan 8.310 nan 0.000 0.533 230 L N 2.179 123.375 121.223 -0.045 0.000 2.209 230 L HA 0.333 4.673 4.340 0.000 0.000 0.207 230 L C 2.595 179.464 176.870 -0.001 0.000 1.094 230 L CA 1.079 55.902 54.840 -0.027 0.000 0.790 230 L CB -1.570 40.431 42.059 -0.096 0.000 0.932 230 L HN 0.398 nan 8.230 nan 0.000 0.447 231 G N -0.168 108.619 108.800 -0.023 0.000 2.679 231 G HA2 -0.469 3.491 3.960 0.000 0.000 0.222 231 G HA3 -0.469 3.491 3.960 0.000 0.000 0.222 231 G C 1.581 176.487 174.900 0.011 0.000 1.164 231 G CA 1.596 46.688 45.100 -0.013 0.000 0.769 231 G HN 0.425 nan 8.290 nan 0.000 0.610 232 N N 0.523 119.231 118.700 0.013 0.000 2.080 232 N HA 0.066 4.806 4.740 0.000 0.000 0.189 232 N C 2.526 178.058 175.510 0.037 0.000 1.036 232 N CA 1.675 54.738 53.050 0.022 0.000 0.846 232 N CB -0.357 38.140 38.487 0.018 0.000 1.015 232 N HN 0.325 nan 8.380 nan 0.000 0.423 233 A N -0.108 122.743 122.820 0.051 0.000 1.933 233 A HA -0.075 4.245 4.320 0.000 0.000 0.218 233 A C 2.338 179.967 177.584 0.075 0.000 1.175 233 A CA 1.266 53.345 52.037 0.069 0.000 0.628 233 A CB -0.844 18.214 19.000 0.096 0.000 0.814 233 A HN 0.162 nan 8.150 nan 0.000 0.444 234 V N 0.655 120.619 119.914 0.083 0.000 2.287 234 V HA -0.298 3.823 4.120 0.000 0.000 0.248 234 V C 2.415 178.547 176.094 0.063 0.000 1.053 234 V CA 2.423 64.773 62.300 0.082 0.000 1.027 234 V CB -1.093 30.776 31.823 0.078 0.000 0.646 234 V HN 0.722 nan 8.190 nan 0.000 0.447 235 N N -0.059 118.674 118.700 0.056 0.000 2.084 235 N HA -0.133 4.607 4.740 0.000 0.000 0.190 235 N C 1.677 177.210 175.510 0.039 0.000 1.030 235 N CA 1.502 54.584 53.050 0.053 0.000 0.849 235 N CB -0.242 38.270 38.487 0.043 0.000 1.012 235 N HN 0.421 nan 8.380 nan 0.000 0.423 236 L N -0.414 120.828 121.223 0.032 0.000 2.093 236 L HA -0.059 4.281 4.340 0.000 0.000 0.208 236 L C 2.351 179.221 176.870 -0.000 0.000 1.085 236 L CA 1.081 55.933 54.840 0.021 0.000 0.755 236 L CB -0.558 41.517 42.059 0.028 0.000 0.904 236 L HN 0.229 nan 8.230 nan 0.000 0.435 237 A N -0.391 122.428 122.820 -0.001 0.000 1.933 237 A HA -0.131 4.190 4.320 0.000 0.000 0.218 237 A C 2.314 179.843 177.584 -0.092 0.000 1.175 237 A CA 1.522 53.517 52.037 -0.070 0.000 0.628 237 A CB -0.691 18.294 19.000 -0.025 0.000 0.814 237 A HN 0.198 nan 8.150 nan 0.000 0.444 238 V N 0.021 119.927 119.914 -0.014 0.000 2.427 238 V HA -0.214 3.906 4.120 0.000 0.000 0.248 238 V C 2.506 178.611 176.094 0.018 0.000 1.051 238 V CA 1.758 64.073 62.300 0.026 0.000 1.048 238 V CB -0.617 31.271 31.823 0.107 0.000 0.666 238 V HN 0.561 nan 8.190 nan 0.000 0.456 239 L N -0.180 121.047 121.223 0.007 0.000 2.072 239 L HA -0.160 4.180 4.340 0.000 0.000 0.205 239 L C 2.541 179.399 176.870 -0.020 0.000 1.079 239 L CA 1.825 56.667 54.840 0.004 0.000 0.752 239 L CB -0.552 41.512 42.059 0.008 0.000 0.906 239 L HN 0.307 nan 8.230 nan 0.000 0.436 240 K N 0.851 121.219 120.400 -0.053 0.000 2.057 240 K HA -0.162 4.159 4.320 0.000 0.000 0.207 240 K C 2.090 178.629 176.600 -0.103 0.000 1.049 240 K CA 1.302 57.542 56.287 -0.078 0.000 0.931 240 K CB -0.146 32.284 32.500 -0.115 0.000 0.714 240 K HN 0.159 nan 8.250 nan 0.000 0.440 241 L N 0.921 122.055 121.223 -0.147 0.000 2.042 241 L HA -0.204 4.136 4.340 0.000 0.000 0.210 241 L C 2.419 179.268 176.870 -0.034 0.000 1.076 241 L CA 1.530 56.297 54.840 -0.122 0.000 0.749 241 L CB -0.685 41.297 42.059 -0.128 0.000 0.893 241 L HN 0.383 nan 8.230 nan 0.000 0.432 242 N N 0.290 118.987 118.700 -0.004 0.000 2.216 242 N HA -0.183 4.557 4.740 0.000 0.000 0.183 242 N C 1.720 177.236 175.510 0.011 0.000 1.017 242 N CA 1.252 54.317 53.050 0.024 0.000 0.861 242 N CB 0.064 38.575 38.487 0.040 0.000 0.986 242 N HN 0.273 nan 8.380 nan 0.000 0.428 243 E N -0.447 119.752 120.200 -0.001 0.000 2.268 243 E HA -0.102 4.248 4.350 0.000 0.000 0.195 243 E C 1.033 177.633 176.600 0.001 0.000 0.995 243 E CA 0.644 57.044 56.400 -0.000 0.000 0.836 243 E CB 0.032 29.730 29.700 -0.003 0.000 0.763 243 E HN 0.579 nan 8.360 nan 0.000 0.491 244 Q N -0.834 118.964 119.800 -0.003 0.000 2.280 244 Q HA 0.131 4.471 4.340 0.000 0.000 0.201 244 Q C 0.845 176.852 176.000 0.011 0.000 0.890 244 Q CA 0.322 56.127 55.803 0.004 0.000 0.947 244 Q CB 1.099 29.838 28.738 0.001 0.000 1.081 244 Q HN 0.336 nan 8.270 nan 0.000 0.502 245 G N 0.942 109.751 108.800 0.015 0.000 2.155 245 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 245 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 245 G C 0.675 175.596 174.900 0.035 0.000 0.983 245 G CA 0.392 45.507 45.100 0.025 0.000 0.676 245 G HN 0.389 nan 8.290 nan 0.000 0.528 246 L N -0.464 120.775 121.223 0.027 0.000 2.109 246 L HA 0.115 4.455 4.340 0.000 0.000 0.207 246 L C 3.015 179.917 176.870 0.054 0.000 1.086 246 L CA 1.205 56.063 54.840 0.030 0.000 0.760 246 L CB -0.413 41.648 42.059 0.004 0.000 0.910 246 L HN 0.335 nan 8.230 nan 0.000 0.437 247 L N -0.471 120.794 121.223 0.070 0.000 2.046 247 L HA -0.229 4.111 4.340 0.000 0.000 0.208 247 L C 2.156 179.139 176.870 0.189 0.000 1.077 247 L CA 1.141 56.068 54.840 0.145 0.000 0.747 247 L CB -0.648 41.519 42.059 0.181 0.000 0.896 247 L HN 0.279 nan 8.230 nan 0.000 0.432 248 D N -0.013 120.463 120.400 0.126 0.000 2.178 248 D HA -0.175 4.465 4.640 0.000 0.000 0.202 248 D C 2.110 178.492 176.300 0.137 0.000 0.974 248 D CA 1.018 55.087 54.000 0.115 0.000 0.841 248 D CB 0.031 40.871 40.800 0.066 0.000 0.953 248 D HN 0.241 nan 8.370 nan 0.000 0.478 249 K N 0.203 120.673 120.400 0.117 0.000 2.025 249 K HA -0.121 4.200 4.320 0.000 0.000 0.207 249 K C 2.026 178.725 176.600 0.165 0.000 1.049 249 K CA 0.519 56.874 56.287 0.112 0.000 0.933 249 K CB -0.117 32.427 32.500 0.073 0.000 0.714 249 K HN -0.044 nan 8.250 nan 0.000 0.438 250 L N 2.037 123.371 121.223 0.185 0.000 2.079 250 L HA -0.161 4.179 4.340 0.000 0.000 0.210 250 L C 2.319 179.530 176.870 0.569 0.000 1.081 250 L CA 1.782 56.779 54.840 0.261 0.000 0.752 250 L CB -0.491 41.577 42.059 0.014 0.000 0.896 250 L HN 0.172 nan 8.230 nan 0.000 0.433 251 K N -0.891 119.843 120.400 0.557 0.000 2.062 251 K HA -0.205 4.115 4.320 0.000 0.000 0.205 251 K C 2.016 178.920 176.600 0.506 0.000 1.051 251 K CA 1.409 58.009 56.287 0.522 0.000 0.941 251 K CB -0.113 32.428 32.500 0.068 0.000 0.719 251 K HN 0.317 nan 8.250 nan 0.000 0.440 252 N N 1.320 120.243 118.700 0.372 0.000 2.149 252 N HA -0.222 4.518 4.740 0.000 0.000 0.188 252 N C 1.685 177.404 175.510 0.348 0.000 1.019 252 N CA 1.567 54.863 53.050 0.409 0.000 0.857 252 N CB -0.011 38.625 38.487 0.250 0.000 0.997 252 N HN 0.192 nan 8.380 nan 0.000 0.426 253 K N -0.680 119.863 120.400 0.237 0.000 2.009 253 K HA -0.163 4.157 4.320 0.000 0.000 0.210 253 K C 1.507 178.073 176.600 -0.058 0.000 1.049 253 K CA 1.693 57.986 56.287 0.010 0.000 0.929 253 K CB -0.386 32.023 32.500 -0.152 0.000 0.714 253 K HN 0.312 nan 8.250 nan 0.000 0.440 254 W N -0.709 120.793 121.300 0.337 0.000 2.584 254 W HA 0.016 4.676 4.660 0.000 0.000 0.264 254 W C 1.961 178.589 176.519 0.181 0.000 1.264 254 W CA -0.276 57.218 57.345 0.249 0.000 1.306 254 W CB 0.006 29.614 29.460 0.247 0.000 1.110 254 W HN 0.239 nan 8.180 nan 0.000 0.606 255 W N -2.310 119.090 121.300 0.166 0.000 2.630 255 W HA -0.022 4.638 4.660 0.000 0.000 0.275 255 W C 1.355 177.583 176.519 -0.485 0.000 1.192 255 W CA 0.863 58.122 57.345 -0.142 0.000 1.410 255 W CB -0.509 28.746 29.460 -0.342 0.000 1.075 255 W HN -0.068 nan 8.180 nan 0.000 0.581 256 Y N 0.079 120.575 120.300 0.326 0.000 2.447 256 Y HA 0.006 4.556 4.550 0.000 0.000 0.286 256 Y C 2.130 178.079 175.900 0.082 0.000 1.153 256 Y CA 0.400 58.601 58.100 0.169 0.000 1.241 256 Y CB -1.044 37.507 38.460 0.150 0.000 1.284 256 Y HN -0.294 nan 8.280 nan 0.000 0.520 257 D N 0.823 121.342 120.400 0.199 0.000 2.190 257 D HA -0.158 4.482 4.640 0.000 0.000 0.200 257 D C 1.002 177.310 176.300 0.014 0.000 0.992 257 D CA 1.532 55.575 54.000 0.073 0.000 0.854 257 D CB -0.187 40.617 40.800 0.007 0.000 0.936 257 D HN 0.350 nan 8.370 nan 0.000 0.462 258 K N 0.411 120.806 120.400 -0.007 0.000 2.437 258 K HA 0.235 4.555 4.320 0.000 0.000 0.205 258 K C 0.986 177.573 176.600 -0.022 0.000 1.026 258 K CA -0.319 55.948 56.287 -0.033 0.000 1.153 258 K CB 1.083 33.543 32.500 -0.067 0.000 0.863 258 K HN -0.023 nan 8.250 nan 0.000 0.502 259 G N 1.080 109.877 108.800 -0.006 0.000 2.684 259 G HA2 -0.022 3.938 3.960 0.000 0.000 0.255 259 G HA3 -0.022 3.938 3.960 0.000 0.000 0.255 259 G C 0.084 174.966 174.900 -0.030 0.000 1.219 259 G CA -0.270 44.803 45.100 -0.044 0.000 0.901 259 G HN 0.255 nan 8.290 nan 0.000 0.548 260 E N -1.424 118.748 120.200 -0.047 0.000 2.641 260 E HA 0.176 4.526 4.350 0.000 0.000 0.224 260 E C -0.165 176.429 176.600 -0.010 0.000 0.951 260 E CA -0.282 56.101 56.400 -0.029 0.000 1.102 260 E CB 0.686 30.357 29.700 -0.048 0.000 1.091 260 E HN 0.362 nan 8.360 nan 0.000 0.507 261 c N 0.000 118.603 118.600 0.006 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.343 56.329 0.023 0.000 1.963 261 c CB 0.000 42.523 42.510 0.021 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568