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 1gzj_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVFQWFGSNE SGAEFGSQNL PGVEGKDYIW PDPNTIDTLI SKGMNIFRVP DATA SEQUENCE FMMERLVPNS MTGSPDPNYL ADLIATVNAI TQKGAYAVVD PHNYGRYYNS DATA SEQUENCE IISSPSDFQT FWKTVASQFA SNPLVIFDTN NEYHDMDQTL VLNLNQAAID DATA SEQUENCE GIRSAGATSQ YIFVEGNSWT GAWTWTNVND NMKSLTDPSD KIIYEMHQYL DATA SEQUENCE DSDGSGTSAT cVSSTIGQER ITSATQWLRA NGKKGIIGEF AGGANDVcET DATA SEQUENCE AITGMLDYMA QNTDVWTGAI WWAAGPWWGD YIFSMEPDNG IAYQQILPIL DATA SEQUENCE TPYL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.548 176.600 -0.086 0.000 0.988 2 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 3 V N 1.741 121.565 119.914 -0.150 0.000 2.346 3 V HA 0.114 4.238 4.120 0.005 0.000 0.244 3 V C 0.975 176.811 176.094 -0.431 0.000 1.037 3 V CA 1.355 63.442 62.300 -0.355 0.000 1.029 3 V CB -0.299 31.196 31.823 -0.548 0.000 0.663 3 V HN 0.188 nan 8.190 nan 0.000 0.454 4 F N -0.972 119.010 119.950 0.053 0.000 2.509 4 F HA 0.400 4.930 4.527 0.004 0.000 0.334 4 F C 1.334 177.126 175.800 -0.013 0.000 1.060 4 F CA -0.654 57.380 58.000 0.055 0.000 0.997 4 F CB 1.075 40.171 39.000 0.161 0.000 1.271 4 F HN -0.233 nan 8.300 nan 0.000 0.488 5 Q N 0.436 120.289 119.800 0.088 0.000 2.079 5 Q HA -0.059 4.284 4.340 0.005 0.000 0.200 5 Q C -0.698 175.127 176.000 -0.292 0.000 0.974 5 Q CA 1.354 56.978 55.803 -0.298 0.000 0.840 5 Q CB 0.248 28.549 28.738 -0.727 0.000 0.898 5 Q HN 0.504 nan 8.270 nan 0.000 0.430 6 W N -0.552 120.824 121.300 0.126 0.000 2.883 6 W HA 0.464 5.127 4.660 0.005 0.000 0.335 6 W C -1.395 175.233 176.519 0.181 0.000 1.083 6 W CA -0.939 56.457 57.345 0.085 0.000 1.233 6 W CB 1.031 30.466 29.460 -0.041 0.000 1.412 6 W HN -0.030 nan 8.180 nan 0.000 0.490 7 F N 1.497 121.602 119.950 0.258 0.000 2.630 7 F HA 0.636 5.166 4.527 0.005 0.000 0.325 7 F C 0.036 175.867 175.800 0.050 0.000 1.184 7 F CA -0.166 57.922 58.000 0.147 0.000 1.011 7 F CB 1.298 40.424 39.000 0.209 0.000 1.268 7 F HN 0.404 nan 8.300 nan 0.000 0.480 8 G N 1.803 110.412 108.800 -0.318 0.000 2.694 8 G HA2 0.540 4.503 3.960 0.005 0.000 0.246 8 G HA3 0.540 4.503 3.960 0.005 0.000 0.246 8 G C -1.772 172.955 174.900 -0.288 0.000 1.205 8 G CA -0.324 44.568 45.100 -0.346 0.000 0.891 8 G HN 0.748 nan 8.290 nan 0.000 0.515 9 S N -0.866 114.657 115.700 -0.294 0.000 2.556 9 S HA 0.543 5.016 4.470 0.005 0.000 0.271 9 S C -1.192 173.449 174.600 0.069 0.000 1.135 9 S CA -0.772 57.419 58.200 -0.016 0.000 0.858 9 S CB 1.473 64.740 63.200 0.112 0.000 1.114 9 S HN 0.554 nan 8.310 nan 0.000 0.468 10 N N 2.119 120.874 118.700 0.092 0.000 2.525 10 N HA 0.207 4.951 4.740 0.005 0.000 0.271 10 N C -0.964 174.589 175.510 0.073 0.000 1.194 10 N CA -0.013 53.091 53.050 0.090 0.000 0.964 10 N CB 0.648 39.156 38.487 0.036 0.000 1.126 10 N HN 0.577 nan 8.380 nan 0.000 0.452 11 E N 1.059 121.314 120.200 0.092 0.000 2.346 11 E HA 0.113 4.467 4.350 0.005 0.000 0.239 11 E C -0.802 175.772 176.600 -0.044 0.000 0.943 11 E CA -0.259 56.179 56.400 0.065 0.000 0.751 11 E CB 1.163 30.928 29.700 0.107 0.000 1.241 11 E HN 0.367 nan 8.360 nan 0.000 0.423 12 S N 0.592 116.230 115.700 -0.105 0.000 2.610 12 S HA 0.669 5.143 4.470 0.005 0.000 0.273 12 S C 0.905 175.172 174.600 -0.556 0.000 1.274 12 S CA 0.702 58.774 58.200 -0.213 0.000 1.023 12 S CB 1.014 64.185 63.200 -0.048 0.000 0.962 12 S HN 0.647 nan 8.310 nan 0.000 0.523 13 G N 1.940 110.321 108.800 -0.698 0.000 3.768 13 G HA2 -0.009 3.954 3.960 0.005 0.000 0.214 13 G HA3 -0.009 3.954 3.960 0.005 0.000 0.214 13 G C 1.002 175.449 174.900 -0.755 0.000 1.058 13 G CA 0.327 44.737 45.100 -1.150 0.000 0.890 13 G HN 1.157 nan 8.290 nan 0.000 0.393 14 A N 1.126 123.522 122.820 -0.706 0.000 2.172 14 A HA 0.244 4.568 4.320 0.005 0.000 0.216 14 A C 1.820 179.197 177.584 -0.345 0.000 1.154 14 A CA 2.173 53.701 52.037 -0.849 0.000 0.701 14 A CB -0.303 17.674 19.000 -1.705 0.000 0.789 14 A HN 0.607 nan 8.150 nan 0.000 0.465 15 E N -1.100 119.037 120.200 -0.105 0.000 2.481 15 E HA 0.087 4.441 4.350 0.005 0.000 0.198 15 E C -0.483 176.260 176.600 0.237 0.000 1.027 15 E CA -0.553 55.891 56.400 0.073 0.000 0.900 15 E CB -0.345 29.405 29.700 0.084 0.000 0.993 15 E HN 0.280 nan 8.360 nan 0.000 0.482 16 F N 2.005 121.929 119.950 -0.044 0.000 2.539 16 F HA 0.363 4.893 4.527 0.005 0.000 0.340 16 F C 1.893 177.752 175.800 0.099 0.000 1.185 16 F CA 1.187 59.204 58.000 0.028 0.000 1.333 16 F CB 0.291 39.314 39.000 0.039 0.000 1.152 16 F HN 0.217 nan 8.300 nan 0.000 0.602 17 G N 1.312 110.226 108.800 0.191 0.000 2.366 17 G HA2 -0.309 3.654 3.960 0.005 0.000 0.299 17 G HA3 -0.309 3.654 3.960 0.005 0.000 0.299 17 G C 1.051 176.017 174.900 0.110 0.000 1.020 17 G CA 0.654 45.841 45.100 0.146 0.000 1.026 17 G HN 0.992 nan 8.290 nan 0.000 0.512 18 S N -1.145 114.598 115.700 0.071 0.000 2.402 18 S HA -0.219 4.254 4.470 0.005 0.000 0.233 18 S C 1.873 176.483 174.600 0.017 0.000 1.030 18 S CA 1.786 60.013 58.200 0.044 0.000 1.003 18 S CB -0.236 62.997 63.200 0.055 0.000 0.813 18 S HN 0.711 nan 8.310 nan 0.000 0.477 19 Q N 1.164 120.976 119.800 0.021 0.000 2.436 19 Q HA 0.143 4.486 4.340 0.005 0.000 0.209 19 Q C -0.185 175.831 176.000 0.027 0.000 0.965 19 Q CA 0.323 56.135 55.803 0.015 0.000 0.910 19 Q CB -0.169 28.576 28.738 0.012 0.000 0.980 19 Q HN 0.552 nan 8.270 nan 0.000 0.491 20 N N 1.174 119.902 118.700 0.047 0.000 2.589 20 N HA 0.263 5.007 4.740 0.005 0.000 0.232 20 N C -1.154 174.393 175.510 0.062 0.000 1.015 20 N CA 0.120 53.209 53.050 0.064 0.000 0.931 20 N CB 0.889 39.433 38.487 0.095 0.000 1.150 20 N HN 0.096 nan 8.380 nan 0.000 0.512 21 L N 2.613 123.861 121.223 0.041 0.000 2.333 21 L HA 0.420 4.763 4.340 0.005 0.000 0.280 21 L C -1.028 175.878 176.870 0.061 0.000 1.004 21 L CA -1.446 53.408 54.840 0.023 0.000 0.820 21 L CB 1.894 43.941 42.059 -0.021 0.000 1.247 21 L HN 0.200 nan 8.230 nan 0.000 0.416 22 P HA 0.100 nan 4.420 nan 0.000 0.225 22 P C 0.512 177.888 177.300 0.126 0.000 1.156 22 P CA 0.487 63.616 63.100 0.048 0.000 0.787 22 P CB 0.255 31.994 31.700 0.065 0.000 0.802 23 G N -1.080 107.814 108.800 0.157 0.000 2.795 23 G HA2 -0.055 3.908 3.960 0.005 0.000 0.664 23 G HA3 -0.055 3.908 3.960 0.005 0.000 0.664 23 G C -0.920 174.124 174.900 0.239 0.000 1.381 23 G CA -0.686 44.551 45.100 0.229 0.000 0.853 23 G HN 0.116 nan 8.290 nan 0.000 0.545 24 V N 0.922 120.896 119.914 0.100 0.000 2.531 24 V HA 0.499 4.622 4.120 0.005 0.000 0.301 24 V C 0.615 176.459 176.094 -0.416 0.000 1.034 24 V CA -0.600 61.671 62.300 -0.048 0.000 0.865 24 V CB 1.678 33.497 31.823 -0.006 0.000 0.995 24 V HN 0.937 nan 8.190 nan 0.000 0.424 25 E N 2.793 122.654 120.200 -0.565 0.000 2.414 25 E HA 0.278 4.631 4.350 0.005 0.000 0.263 25 E C 1.238 177.655 176.600 -0.304 0.000 1.000 25 E CA 1.187 57.117 56.400 -0.783 0.000 0.914 25 E CB 0.839 30.407 29.700 -0.221 0.000 0.948 25 E HN 1.096 nan 8.360 nan 0.000 0.444 26 G N 4.289 112.948 108.800 -0.235 0.000 2.217 26 G HA2 -0.326 3.637 3.960 0.005 0.000 0.246 26 G HA3 -0.326 3.637 3.960 0.005 0.000 0.246 26 G C 0.939 176.012 174.900 0.289 0.000 0.990 26 G CA 0.759 45.898 45.100 0.064 0.000 0.627 26 G HN 0.615 nan 8.290 nan 0.000 0.522 27 K N -0.928 119.581 120.400 0.182 0.000 2.485 27 K HA 0.195 4.518 4.320 0.005 0.000 0.200 27 K C 1.354 178.088 176.600 0.224 0.000 1.344 27 K CA 0.538 56.924 56.287 0.166 0.000 0.948 27 K CB 0.338 32.865 32.500 0.045 0.000 1.454 27 K HN 0.099 nan 8.250 nan 0.000 0.502 28 D N -0.362 120.132 120.400 0.157 0.000 2.324 28 D HA 0.049 4.693 4.640 0.005 0.000 0.212 28 D C -0.023 176.536 176.300 0.432 0.000 0.984 28 D CA 0.728 54.880 54.000 0.255 0.000 0.885 28 D CB 0.573 41.507 40.800 0.224 0.000 0.996 28 D HN 0.214 nan 8.370 nan 0.000 0.505 29 Y N -0.899 119.520 120.300 0.199 0.000 2.655 29 Y HA 0.673 5.226 4.550 0.006 0.000 0.336 29 Y C -1.364 174.190 175.900 -0.577 0.000 1.154 29 Y CA -1.446 56.576 58.100 -0.131 0.000 1.055 29 Y CB 1.582 39.981 38.460 -0.102 0.000 1.295 29 Y HN -0.234 nan 8.280 nan 0.000 0.465 30 I N 0.355 120.469 120.570 -0.760 0.000 3.004 30 I HA 0.467 4.640 4.170 0.005 0.000 0.305 30 I C -1.989 173.711 176.117 -0.695 0.000 1.312 30 I CA -0.929 59.858 61.300 -0.855 0.000 0.992 30 I CB 1.808 38.844 38.000 -1.607 0.000 1.282 30 I HN 0.798 nan 8.210 nan 0.000 0.449 31 W N 5.153 126.247 121.300 -0.342 0.000 2.448 31 W HA 0.548 5.211 4.660 0.005 0.000 0.339 31 W C -2.157 174.183 176.519 -0.297 0.000 1.124 31 W CA -1.346 55.836 57.345 -0.271 0.000 1.262 31 W CB 0.235 29.578 29.460 -0.194 0.000 1.251 31 W HN 0.202 nan 8.180 nan 0.000 0.597 32 P HA -0.117 nan 4.420 nan 0.000 0.267 32 P C -0.477 176.789 177.300 -0.057 0.000 1.201 32 P CA 0.254 63.313 63.100 -0.068 0.000 0.775 32 P CB 0.541 32.229 31.700 -0.020 0.000 0.854 33 D N 3.105 123.455 120.400 -0.084 0.000 2.313 33 D HA 0.087 4.731 4.640 0.005 0.000 0.239 33 D C -1.370 174.878 176.300 -0.087 0.000 1.142 33 D CA -2.371 51.584 54.000 -0.075 0.000 0.847 33 D CB 0.757 41.516 40.800 -0.068 0.000 1.082 33 D HN 0.165 nan 8.370 nan 0.000 0.480 34 P HA -0.144 nan 4.420 nan 0.000 0.219 34 P C 0.775 178.017 177.300 -0.098 0.000 1.146 34 P CA 0.711 63.747 63.100 -0.107 0.000 0.808 34 P CB 0.584 32.229 31.700 -0.092 0.000 0.779 35 N N -0.047 118.609 118.700 -0.073 0.000 2.142 35 N HA -0.086 4.657 4.740 0.005 0.000 0.186 35 N C 1.910 177.383 175.510 -0.062 0.000 1.023 35 N CA 2.230 55.246 53.050 -0.058 0.000 0.852 35 N CB -1.048 37.414 38.487 -0.042 0.000 0.998 35 N HN 0.340 nan 8.380 nan 0.000 0.424 36 T N -0.838 113.672 114.554 -0.073 0.000 2.985 36 T HA 0.127 4.481 4.350 0.005 0.000 0.266 36 T C 2.128 176.780 174.700 -0.080 0.000 1.076 36 T CA 0.283 62.336 62.100 -0.079 0.000 1.135 36 T CB -0.336 68.481 68.868 -0.084 0.000 0.890 36 T HN 0.076 nan 8.240 nan 0.000 0.480 37 I N 2.009 122.498 120.570 -0.134 0.000 2.286 37 I HA -0.148 4.025 4.170 0.005 0.000 0.248 37 I C 2.753 178.752 176.117 -0.197 0.000 1.115 37 I CA 1.685 62.823 61.300 -0.269 0.000 1.392 37 I CB -0.405 37.334 38.000 -0.435 0.000 1.065 37 I HN 0.314 nan 8.210 nan 0.000 0.418 38 D N 0.547 120.876 120.400 -0.119 0.000 2.178 38 D HA -0.164 4.479 4.640 0.005 0.000 0.201 38 D C 1.966 178.278 176.300 0.019 0.000 0.980 38 D CA 1.550 55.521 54.000 -0.048 0.000 0.842 38 D CB 0.189 40.966 40.800 -0.039 0.000 0.948 38 D HN 0.250 nan 8.370 nan 0.000 0.472 39 T N 0.922 115.487 114.554 0.019 0.000 2.777 39 T HA -0.069 4.284 4.350 0.005 0.000 0.266 39 T C 2.145 176.931 174.700 0.142 0.000 1.040 39 T CA 0.590 62.730 62.100 0.066 0.000 1.141 39 T CB -0.138 68.745 68.868 0.026 0.000 0.868 39 T HN 0.180 nan 8.240 nan 0.000 0.444 40 L N 0.267 121.594 121.223 0.172 0.000 2.141 40 L HA 0.012 4.355 4.340 0.005 0.000 0.209 40 L C 2.385 179.465 176.870 0.351 0.000 1.094 40 L CA 1.014 56.037 54.840 0.305 0.000 0.763 40 L CB -0.550 41.774 42.059 0.441 0.000 0.908 40 L HN 0.285 nan 8.230 nan 0.000 0.437 41 I N -0.292 120.467 120.570 0.314 0.000 2.315 41 I HA -0.248 3.925 4.170 0.005 0.000 0.248 41 I C 2.727 178.965 176.117 0.202 0.000 1.117 41 I CA 1.449 62.932 61.300 0.304 0.000 1.404 41 I CB -0.246 37.878 38.000 0.206 0.000 1.071 41 I HN 0.336 nan 8.210 nan 0.000 0.419 42 S N 0.500 116.291 115.700 0.152 0.000 2.447 42 S HA -0.096 4.377 4.470 0.005 0.000 0.233 42 S C 1.853 176.526 174.600 0.122 0.000 1.006 42 S CA 0.636 58.906 58.200 0.117 0.000 0.957 42 S CB -0.177 63.079 63.200 0.092 0.000 0.773 42 S HN 0.290 nan 8.310 nan 0.000 0.507 43 K N 0.826 121.318 120.400 0.154 0.000 2.366 43 K HA 0.204 4.527 4.320 0.005 0.000 0.198 43 K C 1.578 178.257 176.600 0.131 0.000 1.044 43 K CA 0.825 57.194 56.287 0.137 0.000 0.973 43 K CB -0.243 32.358 32.500 0.169 0.000 0.767 43 K HN 0.646 nan 8.250 nan 0.000 0.475 44 G N 0.569 109.467 108.800 0.163 0.000 2.260 44 G HA2 -0.184 3.779 3.960 0.005 0.000 0.179 44 G HA3 -0.184 3.779 3.960 0.005 0.000 0.179 44 G C 0.132 175.160 174.900 0.214 0.000 1.002 44 G CA -0.355 44.841 45.100 0.160 0.000 0.677 44 G HN 0.123 nan 8.290 nan 0.000 0.486 45 M N 1.750 121.499 119.600 0.248 0.000 2.228 45 M HA 0.295 4.779 4.480 0.005 0.000 0.351 45 M C 1.106 177.540 176.300 0.223 0.000 1.233 45 M CA 0.403 55.830 55.300 0.212 0.000 1.129 45 M CB 0.531 33.184 32.600 0.088 0.000 1.604 45 M HN 0.366 nan 8.290 nan 0.000 0.457 46 N N 3.318 122.132 118.700 0.190 0.000 2.194 46 N HA 0.271 5.014 4.740 0.005 0.000 0.231 46 N C -0.726 174.972 175.510 0.313 0.000 1.247 46 N CA -0.063 53.177 53.050 0.318 0.000 0.884 46 N CB 0.987 39.704 38.487 0.383 0.000 1.146 46 N HN 0.723 nan 8.380 nan 0.000 0.516 47 I N -0.063 120.465 120.570 -0.069 0.000 2.692 47 I HA 0.520 4.693 4.170 0.005 0.000 0.293 47 I C -1.959 173.845 176.117 -0.523 0.000 1.200 47 I CA -0.854 60.394 61.300 -0.087 0.000 1.036 47 I CB 1.468 39.403 38.000 -0.109 0.000 1.258 47 I HN -0.209 nan 8.210 nan 0.000 0.421 48 F N 6.272 126.264 119.950 0.069 0.000 2.562 48 F HA 0.528 5.059 4.527 0.006 0.000 0.319 48 F C -0.100 175.728 175.800 0.047 0.000 1.154 48 F CA -0.566 57.470 58.000 0.061 0.000 0.931 48 F CB 1.707 40.742 39.000 0.058 0.000 1.198 48 F HN 0.320 nan 8.300 nan 0.000 0.444 49 R N 2.410 123.027 120.500 0.195 0.000 2.254 49 R HA 0.722 5.065 4.340 0.005 0.000 0.318 49 R C -1.618 174.808 176.300 0.208 0.000 1.031 49 R CA -0.388 55.826 56.100 0.189 0.000 0.905 49 R CB 1.061 31.488 30.300 0.213 0.000 1.050 49 R HN 0.548 nan 8.270 nan 0.000 0.456 50 V N 7.874 127.915 119.914 0.213 0.000 2.293 50 V HA 0.327 4.450 4.120 0.005 0.000 0.275 50 V C -2.203 174.060 176.094 0.282 0.000 1.021 50 V CA -2.076 60.357 62.300 0.221 0.000 0.815 50 V CB 1.241 33.204 31.823 0.233 0.000 1.025 50 V HN 0.819 nan 8.190 nan 0.000 0.448 51 P HA 0.480 nan 4.420 nan 0.000 0.275 51 P C -0.867 176.523 177.300 0.149 0.000 1.228 51 P CA -0.052 63.115 63.100 0.111 0.000 0.786 51 P CB 0.536 32.138 31.700 -0.163 0.000 0.927 52 F N -0.338 119.681 119.950 0.116 0.000 2.713 52 F HA 0.627 5.158 4.527 0.006 0.000 0.311 52 F C -1.550 174.372 175.800 0.203 0.000 1.141 52 F CA -1.385 56.686 58.000 0.119 0.000 0.939 52 F CB 0.857 40.005 39.000 0.246 0.000 1.325 52 F HN -0.049 nan 8.300 nan 0.000 0.453 53 M N 3.318 123.114 119.600 0.326 0.000 2.209 53 M HA 0.350 4.833 4.480 0.005 0.000 0.355 53 M C 0.793 177.229 176.300 0.226 0.000 1.171 53 M CA -0.439 54.917 55.300 0.094 0.000 1.069 53 M CB 1.537 34.108 32.600 -0.048 0.000 1.622 53 M HN 0.979 nan 8.290 nan 0.000 0.459 54 M N 1.129 120.789 119.600 0.100 0.000 2.108 54 M HA -0.220 4.263 4.480 0.005 0.000 0.261 54 M C 1.164 177.599 176.300 0.225 0.000 1.066 54 M CA 1.956 57.389 55.300 0.223 0.000 1.107 54 M CB -0.275 32.312 32.600 -0.022 0.000 1.356 54 M HN 0.651 nan 8.290 nan 0.000 0.406 55 E N -0.140 120.037 120.200 -0.039 0.000 2.268 55 E HA -0.123 4.230 4.350 0.005 0.000 0.195 55 E C 1.928 178.439 176.600 -0.148 0.000 0.995 55 E CA 0.943 57.199 56.400 -0.239 0.000 0.836 55 E CB -0.098 29.121 29.700 -0.802 0.000 0.763 55 E HN 0.419 nan 8.360 nan 0.000 0.491 56 R N -0.471 119.874 120.500 -0.257 0.000 2.140 56 R HA 0.075 4.418 4.340 0.005 0.000 0.213 56 R C 1.961 178.013 176.300 -0.412 0.000 1.059 56 R CA 0.330 56.089 56.100 -0.568 0.000 1.000 56 R CB -0.058 29.439 30.300 -1.338 0.000 0.910 56 R HN 0.115 nan 8.270 nan 0.000 0.455 57 L N 0.084 121.313 121.223 0.010 0.000 2.095 57 L HA 0.056 4.399 4.340 0.005 0.000 0.204 57 L C 0.277 177.292 176.870 0.240 0.000 1.080 57 L CA 1.497 56.530 54.840 0.323 0.000 0.759 57 L CB 0.629 42.962 42.059 0.457 0.000 0.914 57 L HN -0.200 nan 8.230 nan 0.000 0.439 58 V N 1.361 121.450 119.914 0.292 0.000 2.380 58 V HA 0.376 4.499 4.120 0.005 0.000 0.268 58 V C -2.372 173.914 176.094 0.319 0.000 1.008 58 V CA -1.447 61.025 62.300 0.286 0.000 0.823 58 V CB 0.720 32.763 31.823 0.367 0.000 1.053 58 V HN 0.103 nan 8.190 nan 0.000 0.446 59 P HA 0.330 nan 4.420 nan 0.000 0.272 59 P C 0.661 178.156 177.300 0.326 0.000 1.230 59 P CA 0.233 63.493 63.100 0.267 0.000 0.788 59 P CB 0.539 32.339 31.700 0.166 0.000 0.949 60 N N -1.753 117.168 118.700 0.369 0.000 2.124 60 N HA -0.209 4.534 4.740 0.005 0.000 0.216 60 N C 0.143 175.821 175.510 0.280 0.000 0.473 60 N CA 2.147 55.290 53.050 0.156 0.000 4.165 60 N CB -1.532 37.004 38.487 0.080 0.000 0.769 60 N HN 0.533 nan 8.380 nan 0.000 0.240 61 S N 0.301 116.208 115.700 0.346 0.000 2.571 61 S HA 0.577 5.050 4.470 0.005 0.000 0.284 61 S C 1.002 175.732 174.600 0.215 0.000 1.128 61 S CA -0.215 58.163 58.200 0.296 0.000 0.970 61 S CB 1.265 64.553 63.200 0.146 0.000 1.039 61 S HN 0.327 nan 8.310 nan 0.000 0.485 62 M N 3.187 122.749 119.600 -0.064 0.000 2.686 62 M HA 0.093 4.576 4.480 0.005 0.000 0.246 62 M C 1.162 177.512 176.300 0.083 0.000 1.096 62 M CA 1.502 56.718 55.300 -0.140 0.000 1.076 62 M CB -0.986 31.257 32.600 -0.595 0.000 1.504 62 M HN 0.613 nan 8.290 nan 0.000 0.524 63 T N -2.608 111.988 114.554 0.070 0.000 3.086 63 T HA 0.438 4.791 4.350 0.005 0.000 0.250 63 T C 0.926 175.669 174.700 0.071 0.000 1.074 63 T CA -0.023 62.121 62.100 0.073 0.000 0.988 63 T CB -0.147 68.755 68.868 0.056 0.000 0.988 63 T HN 0.426 nan 8.240 nan 0.000 0.530 64 G N 1.014 109.870 108.800 0.094 0.000 2.510 64 G HA2 0.514 4.477 3.960 0.005 0.000 0.280 64 G HA3 0.514 4.477 3.960 0.005 0.000 0.280 64 G C -0.505 174.438 174.900 0.071 0.000 1.386 64 G CA -0.729 44.421 45.100 0.083 0.000 1.047 64 G HN 0.346 nan 8.290 nan 0.000 0.527 65 S N 1.038 116.774 115.700 0.060 0.000 2.584 65 S HA 0.449 4.923 4.470 0.005 0.000 0.273 65 S C -2.202 172.433 174.600 0.059 0.000 1.311 65 S CA -0.602 57.622 58.200 0.040 0.000 1.034 65 S CB 1.465 64.681 63.200 0.028 0.000 0.939 65 S HN 0.329 nan 8.310 nan 0.000 0.513 66 P HA 0.170 nan 4.420 nan 0.000 0.272 66 P C -0.850 176.492 177.300 0.070 0.000 1.230 66 P CA -0.446 62.689 63.100 0.058 0.000 0.788 66 P CB 0.345 32.048 31.700 0.006 0.000 0.949 67 D N 2.138 122.602 120.400 0.106 0.000 2.343 67 D HA 0.101 4.744 4.640 0.005 0.000 0.255 67 D C -1.534 174.826 176.300 0.100 0.000 1.187 67 D CA -1.729 52.336 54.000 0.110 0.000 0.875 67 D CB 0.433 41.316 40.800 0.138 0.000 1.136 67 D HN 0.130 nan 8.370 nan 0.000 0.469 68 P HA -0.173 nan 4.420 nan 0.000 0.216 68 P C 0.725 178.048 177.300 0.038 0.000 1.153 68 P CA 1.021 64.140 63.100 0.031 0.000 0.858 68 P CB 0.178 31.890 31.700 0.021 0.000 0.789 69 N N -1.592 117.159 118.700 0.086 0.000 2.080 69 N HA -0.179 4.564 4.740 0.005 0.000 0.189 69 N C 1.828 177.425 175.510 0.144 0.000 1.036 69 N CA 1.209 54.321 53.050 0.103 0.000 0.846 69 N CB -1.273 37.303 38.487 0.149 0.000 1.015 69 N HN 0.198 nan 8.380 nan 0.000 0.423 70 Y N 1.566 121.924 120.300 0.096 0.000 2.200 70 Y HA -0.089 4.464 4.550 0.005 0.000 0.290 70 Y C 2.311 178.201 175.900 -0.016 0.000 1.137 70 Y CA 0.812 59.006 58.100 0.158 0.000 1.163 70 Y CB -0.413 38.163 38.460 0.195 0.000 0.988 70 Y HN -0.043 nan 8.280 nan 0.000 0.518 71 L N 0.341 121.601 121.223 0.061 0.000 2.046 71 L HA -0.099 4.244 4.340 0.005 0.000 0.208 71 L C 2.403 179.138 176.870 -0.225 0.000 1.077 71 L CA 2.145 56.926 54.840 -0.098 0.000 0.747 71 L CB -1.318 40.706 42.059 -0.057 0.000 0.896 71 L HN 0.195 nan 8.230 nan 0.000 0.432 72 A N -0.863 121.844 122.820 -0.188 0.000 1.940 72 A HA -0.234 4.089 4.320 0.005 0.000 0.219 72 A C 2.022 179.382 177.584 -0.373 0.000 1.176 72 A CA 2.014 53.918 52.037 -0.221 0.000 0.631 72 A CB -0.807 18.104 19.000 -0.148 0.000 0.814 72 A HN 0.563 nan 8.150 nan 0.000 0.446 73 D N -0.730 119.321 120.400 -0.581 0.000 2.183 73 D HA -0.072 4.572 4.640 0.005 0.000 0.203 73 D C 1.838 177.307 176.300 -1.385 0.000 0.969 73 D CA 1.016 54.394 54.000 -1.037 0.000 0.842 73 D CB -0.206 39.682 40.800 -1.519 0.000 0.957 73 D HN 0.382 nan 8.370 nan 0.000 0.484 74 L N 0.873 121.337 121.223 -1.266 0.000 2.056 74 L HA -0.059 4.285 4.340 0.005 0.000 0.207 74 L C 2.092 178.758 176.870 -0.339 0.000 1.078 74 L CA 1.285 55.602 54.840 -0.871 0.000 0.749 74 L CB -0.446 41.328 42.059 -0.475 0.000 0.901 74 L HN -0.066 nan 8.230 nan 0.000 0.433 75 I N -0.231 120.213 120.570 -0.211 0.000 2.226 75 I HA -0.300 3.874 4.170 0.005 0.000 0.245 75 I C 2.603 178.662 176.117 -0.096 0.000 1.100 75 I CA 1.211 62.500 61.300 -0.018 0.000 1.374 75 I CB -0.679 37.256 38.000 -0.109 0.000 1.057 75 I HN 0.378 nan 8.210 nan 0.000 0.413 76 A N 0.328 123.015 122.820 -0.222 0.000 1.902 76 A HA -0.205 4.119 4.320 0.005 0.000 0.217 76 A C 2.377 179.856 177.584 -0.176 0.000 1.181 76 A CA 2.470 54.389 52.037 -0.196 0.000 0.623 76 A CB -1.049 17.804 19.000 -0.245 0.000 0.818 76 A HN 0.395 nan 8.150 nan 0.000 0.443 77 T N -0.483 113.932 114.554 -0.232 0.000 2.737 77 T HA -0.092 4.261 4.350 0.005 0.000 0.265 77 T C 1.884 176.525 174.700 -0.100 0.000 1.038 77 T CA 1.497 63.512 62.100 -0.142 0.000 1.144 77 T CB -0.403 68.417 68.868 -0.080 0.000 0.866 77 T HN 0.149 nan 8.240 nan 0.000 0.434 78 V N 2.424 122.279 119.914 -0.099 0.000 2.343 78 V HA -0.183 3.940 4.120 0.005 0.000 0.247 78 V C 2.451 178.508 176.094 -0.062 0.000 1.051 78 V CA 1.928 64.166 62.300 -0.103 0.000 1.036 78 V CB -0.754 30.959 31.823 -0.182 0.000 0.654 78 V HN 0.500 nan 8.190 nan 0.000 0.451 79 N N 0.679 119.359 118.700 -0.033 0.000 2.188 79 N HA -0.125 4.618 4.740 0.005 0.000 0.184 79 N C 1.695 177.173 175.510 -0.053 0.000 1.018 79 N CA 1.539 54.572 53.050 -0.029 0.000 0.858 79 N CB -0.295 38.177 38.487 -0.026 0.000 0.989 79 N HN 0.397 nan 8.380 nan 0.000 0.426 80 A N 0.140 122.915 122.820 -0.075 0.000 1.972 80 A HA -0.038 4.285 4.320 0.005 0.000 0.219 80 A C 2.206 179.730 177.584 -0.099 0.000 1.169 80 A CA 1.055 53.039 52.037 -0.088 0.000 0.635 80 A CB -0.588 18.349 19.000 -0.105 0.000 0.810 80 A HN 0.419 nan 8.150 nan 0.000 0.446 81 I N -0.358 120.150 120.570 -0.102 0.000 2.296 81 I HA -0.154 4.019 4.170 0.005 0.000 0.242 81 I C 2.809 178.905 176.117 -0.034 0.000 1.087 81 I CA 1.670 62.911 61.300 -0.098 0.000 1.393 81 I CB -0.527 37.432 38.000 -0.067 0.000 1.093 81 I HN 0.478 nan 8.210 nan 0.000 0.421 82 T N -0.732 113.797 114.554 -0.041 0.000 2.951 82 T HA -0.201 4.152 4.350 0.005 0.000 0.268 82 T C 1.740 176.416 174.700 -0.038 0.000 1.073 82 T CA 1.031 63.102 62.100 -0.049 0.000 1.134 82 T CB -0.528 68.300 68.868 -0.068 0.000 0.884 82 T HN 0.545 nan 8.240 nan 0.000 0.479 83 Q N 0.732 120.513 119.800 -0.032 0.000 2.291 83 Q HA -0.026 4.318 4.340 0.005 0.000 0.205 83 Q C 1.713 177.704 176.000 -0.015 0.000 0.970 83 Q CA 0.727 56.515 55.803 -0.024 0.000 0.876 83 Q CB -0.227 28.494 28.738 -0.027 0.000 0.935 83 Q HN 0.299 nan 8.270 nan 0.000 0.455 84 K N -0.089 120.305 120.400 -0.009 0.000 2.393 84 K HA 0.149 4.473 4.320 0.005 0.000 0.193 84 K C 1.065 177.685 176.600 0.033 0.000 1.026 84 K CA 0.748 57.042 56.287 0.012 0.000 1.064 84 K CB 0.910 33.418 32.500 0.013 0.000 0.833 84 K HN 0.473 nan 8.250 nan 0.000 0.521 85 G N 0.810 109.620 108.800 0.016 0.000 2.159 85 G HA2 -0.229 3.734 3.960 0.005 0.000 0.227 85 G HA3 -0.229 3.734 3.960 0.005 0.000 0.227 85 G C 0.239 175.165 174.900 0.043 0.000 0.986 85 G CA 0.121 45.230 45.100 0.015 0.000 0.651 85 G HN 0.536 nan 8.290 nan 0.000 0.523 86 A N -0.630 122.246 122.820 0.094 0.000 2.269 86 A HA 0.830 5.153 4.320 0.005 0.000 0.319 86 A C -0.296 177.369 177.584 0.135 0.000 1.110 86 A CA -0.620 51.557 52.037 0.234 0.000 0.847 86 A CB 0.729 19.971 19.000 0.403 0.000 1.161 86 A HN 0.587 nan 8.150 nan 0.000 0.497 87 Y N -0.168 120.251 120.300 0.197 0.000 2.299 87 Y HA 0.482 5.036 4.550 0.006 0.000 0.326 87 Y C 0.736 176.661 175.900 0.043 0.000 1.164 87 Y CA 0.341 58.488 58.100 0.077 0.000 1.234 87 Y CB 1.418 39.876 38.460 -0.003 0.000 1.219 87 Y HN 0.746 nan 8.280 nan 0.000 0.497 88 A N 2.815 125.680 122.820 0.074 0.000 2.319 88 A HA 0.678 5.001 4.320 0.005 0.000 0.310 88 A C -1.382 176.131 177.584 -0.118 0.000 1.152 88 A CA -0.699 51.343 52.037 0.007 0.000 0.783 88 A CB 0.470 19.429 19.000 -0.069 0.000 1.184 88 A HN 0.521 nan 8.150 nan 0.000 0.474 89 V N 3.642 123.513 119.914 -0.072 0.000 2.364 89 V HA 0.217 4.340 4.120 0.005 0.000 0.272 89 V C 0.106 176.218 176.094 0.031 0.000 1.036 89 V CA -0.478 61.748 62.300 -0.123 0.000 0.880 89 V CB 1.241 33.019 31.823 -0.075 0.000 0.991 89 V HN 0.594 nan 8.190 nan 0.000 0.460 90 V N 4.652 124.590 119.914 0.041 0.000 2.389 90 V HA 0.221 4.344 4.120 0.005 0.000 0.264 90 V C 0.017 176.412 176.094 0.501 0.000 1.049 90 V CA -0.096 62.375 62.300 0.285 0.000 0.932 90 V CB 1.258 33.224 31.823 0.239 0.000 1.011 90 V HN 1.005 nan 8.190 nan 0.000 0.475 91 D N 7.575 128.269 120.400 0.490 0.000 2.461 91 D HA 0.391 5.035 4.640 0.005 0.000 0.240 91 D C -2.811 173.408 176.300 -0.136 0.000 1.094 91 D CA -2.192 51.995 54.000 0.311 0.000 0.868 91 D CB 2.146 43.139 40.800 0.322 0.000 1.062 91 D HN 0.234 nan 8.370 nan 0.000 0.530 92 P HA 0.109 nan 4.420 nan 0.000 0.273 92 P C -0.703 176.420 177.300 -0.295 0.000 1.319 92 P CA -0.220 62.436 63.100 -0.740 0.000 0.885 92 P CB 0.047 31.641 31.700 -0.177 0.000 1.015 93 H N 2.838 121.673 119.070 -0.392 0.000 3.268 93 H HA 0.162 4.722 4.556 0.006 0.000 0.213 93 H C 0.465 175.629 175.328 -0.274 0.000 1.858 93 H CA 0.487 56.378 56.048 -0.262 0.000 1.386 93 H CB -0.953 28.755 29.762 -0.091 0.000 1.734 93 H HN 0.225 nan 8.280 nan 0.000 0.612 94 N N 0.205 118.717 118.700 -0.313 0.000 2.184 94 N HA 0.017 4.761 4.740 0.005 0.000 0.206 94 N C -0.609 174.874 175.510 -0.045 0.000 1.151 94 N CA -0.062 52.910 53.050 -0.128 0.000 0.878 94 N CB 0.273 38.708 38.487 -0.088 0.000 1.014 94 N HN 0.374 nan 8.380 nan 0.000 0.512 95 Y N -0.535 119.622 120.300 -0.238 0.000 3.825 95 Y HA -0.250 4.303 4.550 0.005 0.000 0.221 95 Y C 1.400 177.089 175.900 -0.352 0.000 1.195 95 Y CA 0.554 58.507 58.100 -0.245 0.000 1.699 95 Y CB -2.106 36.339 38.460 -0.026 0.000 1.531 95 Y HN 0.168 nan 8.280 nan 0.000 0.640 96 G N -0.256 108.342 108.800 -0.338 0.000 2.160 96 G HA2 -0.329 3.635 3.960 0.005 0.000 0.251 96 G HA3 -0.329 3.635 3.960 0.005 0.000 0.251 96 G C 0.155 174.968 174.900 -0.145 0.000 1.008 96 G CA 0.355 45.317 45.100 -0.230 0.000 0.724 96 G HN 0.575 nan 8.290 nan 0.000 0.514 97 R N -1.441 119.008 120.500 -0.086 0.000 2.750 97 R HA 0.657 5.001 4.340 0.005 0.000 0.281 97 R C -1.406 174.928 176.300 0.056 0.000 0.972 97 R CA -0.966 55.122 56.100 -0.021 0.000 0.912 97 R CB 1.764 32.052 30.300 -0.020 0.000 1.187 97 R HN 0.194 nan 8.270 nan 0.000 0.464 98 Y N 1.683 121.942 120.300 -0.067 0.000 2.329 98 Y HA 0.204 4.758 4.550 0.005 0.000 0.328 98 Y C -1.004 174.935 175.900 0.064 0.000 0.992 98 Y CA -1.075 56.990 58.100 -0.059 0.000 1.151 98 Y CB 0.699 39.146 38.460 -0.023 0.000 1.150 98 Y HN 0.693 nan 8.280 nan 0.000 0.450 99 Y N 5.369 125.444 120.300 -0.375 0.000 3.389 99 Y HA -0.361 4.192 4.550 0.005 0.000 0.213 99 Y C 0.822 176.650 175.900 -0.120 0.000 1.272 99 Y CA 1.025 58.955 58.100 -0.284 0.000 1.444 99 Y CB -1.597 36.662 38.460 -0.334 0.000 1.445 99 Y HN 0.866 nan 8.280 nan 0.000 0.583 100 N N -2.211 116.483 118.700 -0.010 0.000 2.753 100 N HA -0.192 4.551 4.740 0.005 0.000 0.251 100 N C -0.423 175.097 175.510 0.018 0.000 1.097 100 N CA 1.382 54.436 53.050 0.007 0.000 0.786 100 N CB -0.967 37.527 38.487 0.011 0.000 1.137 100 N HN 0.390 nan 8.380 nan 0.000 0.566 101 S N 0.267 115.991 115.700 0.040 0.000 2.503 101 S HA 0.557 5.031 4.470 0.005 0.000 0.301 101 S C 0.720 175.331 174.600 0.018 0.000 1.087 101 S CA -0.698 57.521 58.200 0.032 0.000 1.042 101 S CB 2.079 65.314 63.200 0.059 0.000 1.043 101 S HN 0.152 nan 8.310 nan 0.000 0.489 102 I N 2.500 123.056 120.570 -0.023 0.000 2.775 102 I HA 0.018 4.191 4.170 0.005 0.000 0.290 102 I C 0.025 176.118 176.117 -0.039 0.000 1.203 102 I CA 0.277 61.543 61.300 -0.057 0.000 1.433 102 I CB 0.214 38.165 38.000 -0.081 0.000 1.354 102 I HN 0.513 nan 8.210 nan 0.000 0.579 103 I N 6.471 126.994 120.570 -0.078 0.000 2.471 103 I HA -0.042 4.131 4.170 0.005 0.000 0.294 103 I C 1.224 177.277 176.117 -0.106 0.000 1.123 103 I CA 0.340 61.577 61.300 -0.104 0.000 1.336 103 I CB 0.279 38.124 38.000 -0.259 0.000 1.430 103 I HN 0.699 nan 8.210 nan 0.000 0.533 104 S N 2.034 117.703 115.700 -0.052 0.000 2.540 104 S HA 0.062 4.535 4.470 0.005 0.000 0.218 104 S C 0.726 175.314 174.600 -0.020 0.000 0.977 104 S CA -0.465 57.710 58.200 -0.042 0.000 0.918 104 S CB 0.317 63.501 63.200 -0.026 0.000 0.806 104 S HN 0.526 nan 8.310 nan 0.000 0.496 105 S N 2.447 118.145 115.700 -0.004 0.000 2.532 105 S HA 0.510 4.983 4.470 0.005 0.000 0.318 105 S C -2.192 172.453 174.600 0.076 0.000 1.083 105 S CA -1.598 56.621 58.200 0.031 0.000 1.131 105 S CB 1.094 64.318 63.200 0.040 0.000 0.973 105 S HN 0.012 nan 8.310 nan 0.000 0.468 106 P HA -0.088 nan 4.420 nan 0.000 0.218 106 P C 1.616 179.031 177.300 0.191 0.000 1.148 106 P CA 0.687 63.882 63.100 0.158 0.000 0.822 106 P CB 0.197 31.959 31.700 0.104 0.000 0.784 107 S N -0.759 115.016 115.700 0.124 0.000 2.368 107 S HA -0.175 4.298 4.470 0.005 0.000 0.225 107 S C 1.658 176.335 174.600 0.128 0.000 1.030 107 S CA 1.683 59.949 58.200 0.109 0.000 0.999 107 S CB -1.039 62.204 63.200 0.071 0.000 0.844 107 S HN 0.047 nan 8.310 nan 0.000 0.459 108 D N 0.134 120.611 120.400 0.128 0.000 2.144 108 D HA -0.029 4.615 4.640 0.005 0.000 0.200 108 D C 1.512 177.936 176.300 0.206 0.000 0.978 108 D CA 0.702 54.776 54.000 0.122 0.000 0.833 108 D CB -0.460 40.382 40.800 0.071 0.000 0.961 108 D HN 0.445 nan 8.370 nan 0.000 0.470 109 F N 1.575 121.569 119.950 0.074 0.000 2.186 109 F HA -0.116 4.414 4.527 0.005 0.000 0.299 109 F C 2.406 178.389 175.800 0.304 0.000 1.090 109 F CA 1.221 59.315 58.000 0.157 0.000 1.307 109 F CB -0.274 38.824 39.000 0.163 0.000 1.019 109 F HN -0.095 nan 8.300 nan 0.000 0.489 110 Q N -0.675 119.284 119.800 0.265 0.000 2.124 110 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 110 Q C 1.915 177.987 176.000 0.119 0.000 0.977 110 Q CA 2.181 58.081 55.803 0.161 0.000 0.850 110 Q CB -0.220 28.595 28.738 0.130 0.000 0.901 110 Q HN 0.343 nan 8.270 nan 0.000 0.429 111 T N 0.616 115.237 114.554 0.113 0.000 2.777 111 T HA -0.149 4.204 4.350 0.005 0.000 0.266 111 T C 1.227 175.954 174.700 0.046 0.000 1.040 111 T CA 1.246 63.387 62.100 0.069 0.000 1.141 111 T CB -0.444 68.466 68.868 0.069 0.000 0.868 111 T HN 0.421 nan 8.240 nan 0.000 0.444 112 F N 0.145 120.040 119.950 -0.091 0.000 2.126 112 F HA -0.111 4.419 4.527 0.005 0.000 0.299 112 F C 1.864 177.495 175.800 -0.282 0.000 1.096 112 F CA 1.138 59.017 58.000 -0.202 0.000 1.255 112 F CB -0.481 38.349 39.000 -0.284 0.000 0.997 112 F HN 0.205 nan 8.300 nan 0.000 0.479 113 W N 1.072 122.221 121.300 -0.251 0.000 2.436 113 W HA -0.068 4.596 4.660 0.006 0.000 0.284 113 W C 2.643 178.956 176.519 -0.344 0.000 1.225 113 W CA 1.176 58.291 57.345 -0.382 0.000 1.271 113 W CB -0.220 29.043 29.460 -0.328 0.000 1.114 113 W HN -0.063 nan 8.180 nan 0.000 0.559 114 K N -0.256 120.134 120.400 -0.017 0.000 2.057 114 K HA -0.145 4.178 4.320 0.005 0.000 0.206 114 K C 1.779 178.311 176.600 -0.113 0.000 1.050 114 K CA 1.825 58.080 56.287 -0.053 0.000 0.935 114 K CB -0.342 32.141 32.500 -0.030 0.000 0.715 114 K HN -0.037 nan 8.250 nan 0.000 0.439 115 T N 0.826 115.275 114.554 -0.175 0.000 2.684 115 T HA -0.121 4.232 4.350 0.005 0.000 0.267 115 T C 1.862 176.411 174.700 -0.251 0.000 1.036 115 T CA 1.577 63.554 62.100 -0.205 0.000 1.148 115 T CB -0.128 68.603 68.868 -0.227 0.000 0.863 115 T HN 0.009 nan 8.240 nan 0.000 0.436 116 V N 1.560 121.239 119.914 -0.390 0.000 2.307 116 V HA -0.094 4.029 4.120 0.005 0.000 0.245 116 V C 2.879 178.987 176.094 0.024 0.000 1.045 116 V CA 1.572 63.713 62.300 -0.265 0.000 1.024 116 V CB -1.180 30.327 31.823 -0.527 0.000 0.651 116 V HN 0.515 nan 8.190 nan 0.000 0.449 117 A N -0.315 122.486 122.820 -0.032 0.000 1.972 117 A HA -0.199 4.124 4.320 0.005 0.000 0.219 117 A C 2.445 180.055 177.584 0.043 0.000 1.169 117 A CA 2.094 54.088 52.037 -0.072 0.000 0.635 117 A CB -0.649 18.135 19.000 -0.360 0.000 0.810 117 A HN 0.504 nan 8.150 nan 0.000 0.446 118 S N -0.212 115.461 115.700 -0.045 0.000 2.419 118 S HA -0.149 4.324 4.470 0.005 0.000 0.233 118 S C 1.988 176.523 174.600 -0.108 0.000 1.016 118 S CA 1.217 59.382 58.200 -0.058 0.000 0.974 118 S CB -0.223 62.928 63.200 -0.081 0.000 0.786 118 S HN 0.609 nan 8.310 nan 0.000 0.492 119 Q N -0.381 119.289 119.800 -0.216 0.000 2.230 119 Q HA 0.087 4.430 4.340 0.005 0.000 0.202 119 Q C 0.527 176.140 176.000 -0.644 0.000 0.963 119 Q CA 0.945 56.437 55.803 -0.518 0.000 0.866 119 Q CB -0.090 28.148 28.738 -0.833 0.000 0.931 119 Q HN 0.632 nan 8.270 nan 0.000 0.452 120 F N -1.183 118.834 119.950 0.111 0.000 2.724 120 F HA 0.385 4.915 4.527 0.006 0.000 0.310 120 F C 1.576 177.483 175.800 0.178 0.000 1.107 120 F CA -0.210 57.873 58.000 0.140 0.000 1.218 120 F CB -0.182 38.931 39.000 0.189 0.000 1.042 120 F HN -0.105 nan 8.300 nan 0.000 0.540 121 A N -0.301 122.670 122.820 0.251 0.000 1.986 121 A HA -0.188 4.136 4.320 0.005 0.000 0.220 121 A C 2.174 179.847 177.584 0.148 0.000 1.171 121 A CA 2.312 54.469 52.037 0.199 0.000 0.640 121 A CB -0.677 18.380 19.000 0.095 0.000 0.811 121 A HN 0.274 nan 8.150 nan 0.000 0.451 122 S N -0.356 115.410 115.700 0.109 0.000 2.575 122 S HA 0.065 4.538 4.470 0.005 0.000 0.215 122 S C 0.573 175.218 174.600 0.074 0.000 0.966 122 S CA -0.330 57.914 58.200 0.073 0.000 0.911 122 S CB -0.179 63.046 63.200 0.040 0.000 0.780 122 S HN 0.578 nan 8.310 nan 0.000 0.514 123 N N 2.830 121.594 118.700 0.107 0.000 2.485 123 N HA 0.224 4.968 4.740 0.005 0.000 0.243 123 N C -1.980 173.551 175.510 0.035 0.000 0.987 123 N CA -2.065 51.026 53.050 0.069 0.000 0.940 123 N CB 1.520 40.067 38.487 0.099 0.000 1.122 123 N HN 0.019 nan 8.380 nan 0.000 0.509 124 P HA -0.036 nan 4.420 nan 0.000 0.230 124 P C 0.880 178.180 177.300 0.002 0.000 1.158 124 P CA 0.686 63.801 63.100 0.026 0.000 0.769 124 P CB 0.547 32.267 31.700 0.033 0.000 0.807 125 L N -0.882 120.277 121.223 -0.107 0.000 2.592 125 L HA 0.141 4.484 4.340 0.005 0.000 0.227 125 L C 0.745 177.531 176.870 -0.139 0.000 1.127 125 L CA -0.156 54.517 54.840 -0.279 0.000 0.884 125 L CB 0.188 42.020 42.059 -0.379 0.000 1.065 125 L HN -0.248 nan 8.230 nan 0.000 0.457 126 V N 1.302 121.117 119.914 -0.164 0.000 2.509 126 V HA 0.286 4.409 4.120 0.005 0.000 0.284 126 V C 0.166 175.975 176.094 -0.475 0.000 1.047 126 V CA -0.219 61.868 62.300 -0.355 0.000 0.952 126 V CB 2.095 33.619 31.823 -0.498 0.000 0.988 126 V HN 0.042 nan 8.190 nan 0.000 0.469 127 I N 4.560 124.806 120.570 -0.540 0.000 2.433 127 I HA 0.460 4.633 4.170 0.005 0.000 0.292 127 I C -0.998 174.738 176.117 -0.636 0.000 1.001 127 I CA -0.353 60.579 61.300 -0.614 0.000 1.119 127 I CB 1.796 39.309 38.000 -0.811 0.000 1.289 127 I HN 0.403 nan 8.210 nan 0.000 0.438 128 F N 3.583 123.427 119.950 -0.176 0.000 2.408 128 F HA 0.317 4.847 4.527 0.005 0.000 0.344 128 F C 0.380 176.123 175.800 -0.096 0.000 1.112 128 F CA -0.648 57.309 58.000 -0.073 0.000 1.096 128 F CB 0.765 39.649 39.000 -0.193 0.000 1.129 128 F HN 0.325 nan 8.300 nan 0.000 0.486 129 D N 1.925 122.506 120.400 0.302 0.000 2.392 129 D HA 0.099 4.743 4.640 0.005 0.000 0.228 129 D C 1.240 177.794 176.300 0.422 0.000 1.074 129 D CA -0.033 54.164 54.000 0.329 0.000 0.838 129 D CB 1.595 42.613 40.800 0.364 0.000 1.067 129 D HN 0.710 nan 8.370 nan 0.000 0.511 130 T N 1.575 116.292 114.554 0.271 0.000 2.699 130 T HA -0.150 4.203 4.350 0.005 0.000 0.268 130 T C 0.827 175.970 174.700 0.738 0.000 1.036 130 T CA 0.802 63.143 62.100 0.402 0.000 1.147 130 T CB 0.121 69.197 68.868 0.347 0.000 0.862 130 T HN 0.490 nan 8.240 nan 0.000 0.446 131 N N 0.235 119.166 118.700 0.385 0.000 3.340 131 N HA 0.131 4.875 4.740 0.005 0.000 0.234 131 N C -2.263 173.100 175.510 -0.245 0.000 1.196 131 N CA -0.601 52.462 53.050 0.022 0.000 0.958 131 N CB 1.577 39.898 38.487 -0.277 0.000 1.608 131 N HN 0.282 nan 8.380 nan 0.000 0.515 132 N N 1.446 119.943 118.700 -0.339 0.000 2.470 132 N HA 0.058 4.801 4.740 0.005 0.000 0.268 132 N C -0.871 174.299 175.510 -0.568 0.000 1.136 132 N CA 0.487 53.286 53.050 -0.419 0.000 0.961 132 N CB 0.273 38.321 38.487 -0.731 0.000 1.067 132 N HN 0.433 nan 8.380 nan 0.000 0.468 133 E N 1.724 121.759 120.200 -0.275 0.000 2.332 133 E HA -0.306 4.048 4.350 0.005 0.000 0.162 133 E C -0.826 175.726 176.600 -0.080 0.000 1.637 133 E CA 0.445 56.805 56.400 -0.066 0.000 0.654 133 E CB -1.215 28.631 29.700 0.244 0.000 1.072 133 E HN 0.517 nan 8.360 nan 0.000 0.336 134 Y N 1.035 121.280 120.300 -0.091 0.000 2.578 134 Y HA 0.196 4.750 4.550 0.006 0.000 0.339 134 Y C 1.220 176.948 175.900 -0.286 0.000 1.231 134 Y CA 1.057 59.046 58.100 -0.185 0.000 1.461 134 Y CB 0.507 38.865 38.460 -0.170 0.000 1.323 134 Y HN 0.433 nan 8.280 nan 0.000 0.590 135 H N -1.711 117.154 119.070 -0.342 0.000 3.037 135 H HA 0.299 4.858 4.556 0.005 0.000 0.336 135 H C -1.282 173.818 175.328 -0.381 0.000 1.323 135 H CA -1.404 54.276 56.048 -0.613 0.000 1.159 135 H CB 0.971 29.762 29.762 -1.619 0.000 1.882 135 H HN 0.560 nan 8.280 nan 0.000 0.535 136 D N 1.636 121.919 120.400 -0.196 0.000 2.740 136 D HA -0.186 4.458 4.640 0.005 0.000 0.231 136 D C -0.281 175.908 176.300 -0.185 0.000 1.194 136 D CA 1.673 55.601 54.000 -0.120 0.000 0.673 136 D CB -0.932 39.876 40.800 0.013 0.000 0.995 136 D HN 0.744 nan 8.370 nan 0.000 0.411 137 M N -2.296 117.201 119.600 -0.173 0.000 2.644 137 M HA 0.399 4.883 4.480 0.005 0.000 0.273 137 M C -0.864 175.356 176.300 -0.132 0.000 1.253 137 M CA -1.069 54.138 55.300 -0.154 0.000 0.852 137 M CB 1.924 34.417 32.600 -0.179 0.000 1.708 137 M HN -0.224 nan 8.290 nan 0.000 0.471 138 D N 1.570 121.901 120.400 -0.115 0.000 2.493 138 D HA -0.008 4.635 4.640 0.005 0.000 0.240 138 D C 0.864 177.086 176.300 -0.130 0.000 1.142 138 D CA 0.627 54.563 54.000 -0.106 0.000 0.872 138 D CB 1.176 41.924 40.800 -0.087 0.000 1.173 138 D HN 0.702 nan 8.370 nan 0.000 0.467 139 Q N 1.884 121.608 119.800 -0.127 0.000 2.170 139 Q HA -0.118 4.226 4.340 0.005 0.000 0.203 139 Q C 1.589 177.507 176.000 -0.137 0.000 0.976 139 Q CA 1.733 57.447 55.803 -0.149 0.000 0.858 139 Q CB -0.123 28.531 28.738 -0.140 0.000 0.907 139 Q HN 0.644 nan 8.270 nan 0.000 0.433 140 T N 0.536 115.028 114.554 -0.104 0.000 2.857 140 T HA -0.072 4.281 4.350 0.005 0.000 0.266 140 T C 1.506 176.148 174.700 -0.096 0.000 1.048 140 T CA 0.926 62.976 62.100 -0.083 0.000 1.139 140 T CB -0.238 68.596 68.868 -0.058 0.000 0.874 140 T HN 0.244 nan 8.240 nan 0.000 0.455 141 L N 1.551 122.708 121.223 -0.110 0.000 2.046 141 L HA -0.014 4.329 4.340 0.005 0.000 0.208 141 L C 2.369 179.129 176.870 -0.184 0.000 1.077 141 L CA 1.485 56.253 54.840 -0.121 0.000 0.747 141 L CB -0.778 41.211 42.059 -0.117 0.000 0.896 141 L HN 0.055 nan 8.230 nan 0.000 0.432 142 V N -0.400 119.363 119.914 -0.251 0.000 2.332 142 V HA -0.282 3.841 4.120 0.005 0.000 0.248 142 V C 2.517 178.402 176.094 -0.348 0.000 1.055 142 V CA 1.788 63.824 62.300 -0.440 0.000 1.038 142 V CB -0.747 30.797 31.823 -0.464 0.000 0.651 142 V HN 0.541 nan 8.190 nan 0.000 0.450 143 L N 0.924 122.027 121.223 -0.201 0.000 2.017 143 L HA -0.153 4.191 4.340 0.005 0.000 0.208 143 L C 2.206 179.038 176.870 -0.065 0.000 1.073 143 L CA 2.044 56.821 54.840 -0.106 0.000 0.745 143 L CB -0.988 41.038 42.059 -0.055 0.000 0.894 143 L HN 0.311 nan 8.230 nan 0.000 0.432 144 N N -0.344 118.320 118.700 -0.060 0.000 2.166 144 N HA -0.154 4.590 4.740 0.005 0.000 0.186 144 N C 1.921 177.449 175.510 0.030 0.000 1.019 144 N CA 1.649 54.693 53.050 -0.011 0.000 0.856 144 N CB -0.382 38.097 38.487 -0.013 0.000 0.993 144 N HN 0.401 nan 8.380 nan 0.000 0.426 145 L N 0.805 122.017 121.223 -0.018 0.000 2.056 145 L HA -0.076 4.267 4.340 0.005 0.000 0.207 145 L C 1.964 179.001 176.870 0.279 0.000 1.078 145 L CA 0.811 55.707 54.840 0.094 0.000 0.749 145 L CB -0.361 41.600 42.059 -0.164 0.000 0.901 145 L HN 0.180 nan 8.230 nan 0.000 0.433 146 N N -0.157 118.596 118.700 0.088 0.000 2.120 146 N HA -0.230 4.513 4.740 0.005 0.000 0.188 146 N C 1.907 177.464 175.510 0.079 0.000 1.024 146 N CA 1.224 54.341 53.050 0.112 0.000 0.852 146 N CB -0.028 38.465 38.487 0.011 0.000 1.003 146 N HN 0.282 nan 8.380 nan 0.000 0.424 147 Q N 1.149 120.986 119.800 0.061 0.000 2.119 147 Q HA 0.064 4.407 4.340 0.005 0.000 0.201 147 Q C 1.828 177.863 176.000 0.058 0.000 0.972 147 Q CA 1.556 57.386 55.803 0.046 0.000 0.847 147 Q CB -0.380 28.383 28.738 0.042 0.000 0.903 147 Q HN 0.321 nan 8.270 nan 0.000 0.433 148 A N 0.165 123.059 122.820 0.124 0.000 1.933 148 A HA -0.048 4.275 4.320 0.005 0.000 0.218 148 A C 2.257 179.897 177.584 0.093 0.000 1.175 148 A CA 1.772 53.901 52.037 0.152 0.000 0.628 148 A CB -1.077 18.089 19.000 0.277 0.000 0.814 148 A HN 0.500 nan 8.150 nan 0.000 0.444 149 A N 0.061 122.914 122.820 0.056 0.000 1.877 149 A HA -0.074 4.249 4.320 0.005 0.000 0.216 149 A C 2.118 179.498 177.584 -0.339 0.000 1.186 149 A CA 1.484 53.334 52.037 -0.313 0.000 0.620 149 A CB -0.611 18.073 19.000 -0.526 0.000 0.822 149 A HN 0.487 nan 8.150 nan 0.000 0.443 150 I N 0.056 120.509 120.570 -0.195 0.000 2.163 150 I HA -0.276 3.898 4.170 0.005 0.000 0.243 150 I C 1.908 177.964 176.117 -0.102 0.000 1.085 150 I CA 1.669 62.880 61.300 -0.149 0.000 1.347 150 I CB -0.533 37.427 38.000 -0.066 0.000 1.044 150 I HN 0.262 nan 8.210 nan 0.000 0.408 151 D N 0.917 121.287 120.400 -0.050 0.000 2.117 151 D HA -0.137 4.506 4.640 0.005 0.000 0.197 151 D C 2.183 178.464 176.300 -0.032 0.000 0.987 151 D CA 1.583 55.569 54.000 -0.023 0.000 0.829 151 D CB -0.646 40.160 40.800 0.009 0.000 0.961 151 D HN 0.410 nan 8.370 nan 0.000 0.460 152 G N 0.741 109.522 108.800 -0.031 0.000 2.421 152 G HA2 -0.204 3.760 3.960 0.005 0.000 0.216 152 G HA3 -0.204 3.760 3.960 0.005 0.000 0.216 152 G C 1.810 176.670 174.900 -0.066 0.000 1.171 152 G CA 0.380 45.472 45.100 -0.013 0.000 0.775 152 G HN 0.260 nan 8.290 nan 0.000 0.543 153 I N 0.260 120.736 120.570 -0.158 0.000 2.179 153 I HA -0.148 4.025 4.170 0.005 0.000 0.242 153 I C 2.921 178.951 176.117 -0.146 0.000 1.088 153 I CA 0.900 62.042 61.300 -0.263 0.000 1.357 153 I CB -0.106 37.620 38.000 -0.457 0.000 1.051 153 I HN 0.003 nan 8.210 nan 0.000 0.409 154 R N 0.664 121.108 120.500 -0.093 0.000 2.115 154 R HA -0.072 4.271 4.340 0.005 0.000 0.230 154 R C 2.443 178.726 176.300 -0.028 0.000 1.111 154 R CA 1.533 57.608 56.100 -0.041 0.000 0.976 154 R CB -1.211 29.073 30.300 -0.026 0.000 0.870 154 R HN 0.500 nan 8.270 nan 0.000 0.445 155 S N 0.448 116.129 115.700 -0.031 0.000 2.447 155 S HA 0.007 4.480 4.470 0.005 0.000 0.233 155 S C 1.906 176.494 174.600 -0.020 0.000 1.006 155 S CA 0.875 59.064 58.200 -0.018 0.000 0.957 155 S CB -0.004 63.189 63.200 -0.012 0.000 0.773 155 S HN 0.286 nan 8.310 nan 0.000 0.507 156 A N 0.538 123.339 122.820 -0.032 0.000 2.238 156 A HA 0.559 4.882 4.320 0.005 0.000 0.208 156 A C 1.752 179.331 177.584 -0.009 0.000 1.177 156 A CA 0.577 52.597 52.037 -0.028 0.000 0.804 156 A CB -1.059 17.912 19.000 -0.048 0.000 0.823 156 A HN 1.552 nan 8.150 nan 0.000 0.482 157 G N -2.165 106.634 108.800 -0.002 0.000 2.157 157 G HA2 0.070 4.033 3.960 0.005 0.000 0.239 157 G HA3 0.070 4.033 3.960 0.005 0.000 0.239 157 G C 0.400 175.324 174.900 0.040 0.000 0.982 157 G CA 0.115 45.224 45.100 0.015 0.000 0.650 157 G HN 1.589 nan 8.290 nan 0.000 0.527 158 A N 1.168 124.017 122.820 0.049 0.000 2.922 158 A HA 0.677 5.000 4.320 0.005 0.000 0.298 158 A C 1.420 179.066 177.584 0.103 0.000 1.588 158 A CA 1.221 53.333 52.037 0.125 0.000 1.288 158 A CB -0.292 18.819 19.000 0.186 0.000 1.130 158 A HN 1.299 nan 8.150 nan 0.000 0.557 159 T N -2.379 112.218 114.554 0.073 0.000 3.023 159 T HA 0.011 4.364 4.350 0.005 0.000 0.253 159 T C 1.501 176.218 174.700 0.028 0.000 1.038 159 T CA 0.834 62.959 62.100 0.043 0.000 0.962 159 T CB -0.110 68.772 68.868 0.023 0.000 1.018 159 T HN 0.738 nan 8.240 nan 0.000 0.521 160 S N 0.210 115.934 115.700 0.041 0.000 2.503 160 S HA 0.200 4.673 4.470 0.005 0.000 0.217 160 S C 0.564 175.147 174.600 -0.029 0.000 0.999 160 S CA -0.512 57.690 58.200 0.003 0.000 0.914 160 S CB -0.283 62.933 63.200 0.026 0.000 0.782 160 S HN 0.442 nan 8.310 nan 0.000 0.520 161 Q N 0.986 120.813 119.800 0.046 0.000 2.340 161 Q HA 0.458 4.802 4.340 0.005 0.000 0.249 161 Q C -1.060 174.954 176.000 0.023 0.000 0.957 161 Q CA -0.248 55.586 55.803 0.051 0.000 0.882 161 Q CB 0.261 29.061 28.738 0.103 0.000 1.235 161 Q HN 0.455 nan 8.270 nan 0.000 0.439 162 Y N 0.874 121.229 120.300 0.092 0.000 2.326 162 Y HA 0.303 4.856 4.550 0.005 0.000 0.333 162 Y C 0.153 176.064 175.900 0.017 0.000 1.240 162 Y CA -0.033 58.130 58.100 0.104 0.000 1.365 162 Y CB 0.632 39.187 38.460 0.158 0.000 1.289 162 Y HN 0.431 nan 8.280 nan 0.000 0.548 163 I N 3.422 124.154 120.570 0.269 0.000 2.418 163 I HA 0.198 4.371 4.170 0.005 0.000 0.287 163 I C -1.257 175.048 176.117 0.314 0.000 1.008 163 I CA -0.712 60.691 61.300 0.173 0.000 1.104 163 I CB 1.030 39.083 38.000 0.088 0.000 1.264 163 I HN 0.306 nan 8.210 nan 0.000 0.438 164 F N 6.262 126.239 119.950 0.045 0.000 2.411 164 F HA 0.356 4.886 4.527 0.006 0.000 0.355 164 F C 0.437 176.255 175.800 0.030 0.000 1.117 164 F CA -1.070 56.945 58.000 0.026 0.000 1.139 164 F CB 1.331 40.353 39.000 0.036 0.000 1.120 164 F HN 0.088 nan 8.300 nan 0.000 0.493 165 V N 1.081 121.077 119.914 0.138 0.000 2.612 165 V HA 0.672 4.795 4.120 0.005 0.000 0.301 165 V C -0.356 175.855 176.094 0.194 0.000 1.046 165 V CA -0.719 61.644 62.300 0.104 0.000 0.946 165 V CB 1.907 33.681 31.823 -0.081 0.000 1.003 165 V HN 0.712 nan 8.190 nan 0.000 0.459 166 E N 1.960 122.349 120.200 0.316 0.000 2.288 166 E HA 0.679 5.033 4.350 0.005 0.000 0.268 166 E C -0.106 176.716 176.600 0.370 0.000 0.885 166 E CA -0.577 56.047 56.400 0.373 0.000 0.767 166 E CB 2.463 32.357 29.700 0.323 0.000 1.220 166 E HN 1.046 nan 8.360 nan 0.000 0.427 167 G N 1.071 110.080 108.800 0.349 0.000 2.753 167 G HA2 0.171 4.134 3.960 0.005 0.000 0.285 167 G HA3 0.171 4.134 3.960 0.005 0.000 0.285 167 G C -0.028 174.860 174.900 -0.019 0.000 1.344 167 G CA -0.355 44.734 45.100 -0.019 0.000 1.050 167 G HN 0.342 nan 8.290 nan 0.000 0.532 168 N N -0.980 117.594 118.700 -0.211 0.000 2.285 168 N HA 0.112 4.855 4.740 0.005 0.000 0.262 168 N C 0.716 176.174 175.510 -0.087 0.000 1.299 168 N CA 0.476 53.438 53.050 -0.146 0.000 0.930 168 N CB 0.623 38.980 38.487 -0.216 0.000 1.157 168 N HN 0.397 nan 8.380 nan 0.000 0.532 169 S N -0.396 115.262 115.700 -0.069 0.000 3.631 169 S HA -0.181 4.292 4.470 0.005 0.000 0.366 169 S C -0.629 174.178 174.600 0.345 0.000 0.993 169 S CA 1.013 59.271 58.200 0.096 0.000 1.167 169 S CB -1.770 61.459 63.200 0.048 0.000 0.909 169 S HN 0.663 nan 8.310 nan 0.000 0.478 170 W N -1.714 119.684 121.300 0.162 0.000 4.849 170 W HA -0.277 4.385 4.660 0.004 0.000 0.358 170 W C 0.972 177.567 176.519 0.127 0.000 1.331 170 W CA 0.709 58.156 57.345 0.169 0.000 0.844 170 W CB -2.805 26.753 29.460 0.164 0.000 2.434 170 W HN 0.748 nan 8.180 nan 0.000 1.458 171 T N -0.536 114.168 114.554 0.249 0.000 3.830 171 T HA -0.186 4.168 4.350 0.005 0.000 0.351 171 T C 1.061 175.971 174.700 0.350 0.000 0.758 171 T CA 1.241 63.497 62.100 0.259 0.000 1.857 171 T CB -1.099 67.825 68.868 0.093 0.000 1.864 171 T HN 1.078 nan 8.240 nan 0.000 0.772 172 G N -0.416 108.640 108.800 0.425 0.000 2.398 172 G HA2 0.513 4.476 3.960 0.005 0.000 0.246 172 G HA3 0.513 4.476 3.960 0.005 0.000 0.246 172 G C 1.100 176.328 174.900 0.547 0.000 1.289 172 G CA 0.077 45.495 45.100 0.530 0.000 0.869 172 G HN 0.642 nan 8.290 nan 0.000 0.543 173 A N 3.272 126.370 122.820 0.463 0.000 1.897 173 A HA -0.020 4.303 4.320 0.005 0.000 0.215 173 A C 1.959 179.817 177.584 0.457 0.000 1.181 173 A CA 1.740 54.008 52.037 0.385 0.000 0.620 173 A CB -0.559 18.577 19.000 0.227 0.000 0.821 173 A HN 1.020 nan 8.150 nan 0.000 0.443 174 W N 1.343 122.721 121.300 0.129 0.000 2.421 174 W HA -0.048 4.615 4.660 0.005 0.000 0.270 174 W C 0.969 177.551 176.519 0.104 0.000 1.233 174 W CA 1.894 59.298 57.345 0.098 0.000 1.226 174 W CB -1.878 27.619 29.460 0.062 0.000 1.121 174 W HN 0.447 nan 8.180 nan 0.000 0.579 175 T N -5.242 109.320 114.554 0.014 0.000 3.044 175 T HA 0.001 4.354 4.350 0.005 0.000 0.260 175 T C 1.419 176.096 174.700 -0.040 0.000 1.019 175 T CA -0.111 61.880 62.100 -0.182 0.000 0.921 175 T CB -0.897 67.760 68.868 -0.352 0.000 1.053 175 T HN 0.241 nan 8.240 nan 0.000 0.533 176 W N 3.480 124.730 121.300 -0.084 0.000 2.315 176 W HA -0.280 4.381 4.660 0.002 0.000 0.323 176 W C 2.070 178.404 176.519 -0.309 0.000 1.233 176 W CA 2.790 60.016 57.345 -0.198 0.000 1.267 176 W CB -0.830 28.497 29.460 -0.222 0.000 1.160 176 W HN 0.492 nan 8.180 nan 0.000 0.474 177 T N -1.772 112.772 114.554 -0.017 0.000 3.007 177 T HA -0.173 4.180 4.350 0.005 0.000 0.270 177 T C 1.355 175.983 174.700 -0.120 0.000 1.107 177 T CA 1.581 63.628 62.100 -0.089 0.000 1.118 177 T CB -0.900 68.021 68.868 0.088 0.000 0.889 177 T HN 0.317 nan 8.240 nan 0.000 0.506 178 N N 0.989 119.608 118.700 -0.134 0.000 2.270 178 N HA 0.026 4.769 4.740 0.005 0.000 0.181 178 N C 1.757 177.163 175.510 -0.173 0.000 1.016 178 N CA 1.336 54.307 53.050 -0.130 0.000 0.870 178 N CB 0.069 38.472 38.487 -0.140 0.000 0.979 178 N HN 0.538 nan 8.380 nan 0.000 0.431 179 V N -4.540 115.212 119.914 -0.269 0.000 3.426 179 V HA 0.314 4.437 4.120 0.005 0.000 0.271 179 V C 0.431 176.279 176.094 -0.410 0.000 1.530 179 V CA -0.071 62.057 62.300 -0.286 0.000 1.021 179 V CB 0.313 31.987 31.823 -0.250 0.000 0.824 179 V HN 0.075 nan 8.190 nan 0.000 0.432 180 N N 1.512 119.789 118.700 -0.705 0.000 2.295 180 N HA 0.102 4.846 4.740 0.005 0.000 0.221 180 N C 0.876 175.993 175.510 -0.655 0.000 1.129 180 N CA 0.797 53.289 53.050 -0.930 0.000 0.836 180 N CB 0.745 38.052 38.487 -1.967 0.000 1.040 180 N HN 0.646 nan 8.380 nan 0.000 0.494 181 D N 1.684 121.898 120.400 -0.310 0.000 2.182 181 D HA -0.168 4.476 4.640 0.005 0.000 0.201 181 D C 1.662 178.097 176.300 0.224 0.000 0.986 181 D CA 1.072 55.142 54.000 0.118 0.000 0.847 181 D CB 0.078 40.987 40.800 0.182 0.000 0.942 181 D HN 0.256 nan 8.370 nan 0.000 0.467 182 N N 0.146 118.879 118.700 0.055 0.000 2.443 182 N HA -0.185 4.558 4.740 0.005 0.000 0.184 182 N C 1.375 176.974 175.510 0.147 0.000 1.037 182 N CA 0.647 53.744 53.050 0.080 0.000 0.896 182 N CB -0.484 38.004 38.487 0.002 0.000 0.959 182 N HN 0.267 nan 8.380 nan 0.000 0.442 183 M N 1.086 120.798 119.600 0.187 0.000 2.539 183 M HA -0.074 4.409 4.480 0.005 0.000 0.261 183 M C 1.702 178.343 176.300 0.568 0.000 1.069 183 M CA 0.949 56.463 55.300 0.357 0.000 1.081 183 M CB -0.619 32.247 32.600 0.443 0.000 1.412 183 M HN 0.470 nan 8.290 nan 0.000 0.482 184 K N -0.027 120.686 120.400 0.521 0.000 2.362 184 K HA -0.049 4.275 4.320 0.005 0.000 0.200 184 K C 1.549 178.288 176.600 0.231 0.000 1.046 184 K CA 1.625 58.116 56.287 0.340 0.000 0.952 184 K CB -0.457 32.124 32.500 0.135 0.000 0.753 184 K HN 0.299 nan 8.250 nan 0.000 0.466 185 S N 0.859 116.680 115.700 0.203 0.000 2.603 185 S HA 0.102 4.575 4.470 0.005 0.000 0.220 185 S C 0.825 175.502 174.600 0.130 0.000 0.967 185 S CA -0.502 57.776 58.200 0.131 0.000 0.920 185 S CB -0.515 62.740 63.200 0.092 0.000 0.773 185 S HN 0.194 nan 8.310 nan 0.000 0.529 186 L N 3.048 124.379 121.223 0.180 0.000 2.485 186 L HA 0.241 4.584 4.340 0.005 0.000 0.275 186 L C 0.680 177.615 176.870 0.109 0.000 1.207 186 L CA 0.071 54.990 54.840 0.131 0.000 0.855 186 L CB 0.332 42.469 42.059 0.130 0.000 1.114 186 L HN 0.342 nan 8.230 nan 0.000 0.485 187 T N -1.528 113.068 114.554 0.070 0.000 2.893 187 T HA 0.558 4.912 4.350 0.005 0.000 0.291 187 T C -1.005 173.719 174.700 0.040 0.000 1.028 187 T CA -0.912 61.222 62.100 0.057 0.000 0.995 187 T CB 2.419 71.314 68.868 0.045 0.000 1.051 187 T HN 0.482 nan 8.240 nan 0.000 0.470 188 D N 2.268 122.692 120.400 0.040 0.000 2.855 188 D HA 0.397 5.041 4.640 0.005 0.000 0.241 188 D C -1.606 174.709 176.300 0.026 0.000 1.277 188 D CA -2.297 51.720 54.000 0.028 0.000 0.918 188 D CB 2.197 43.019 40.800 0.035 0.000 1.462 188 D HN 0.259 nan 8.370 nan 0.000 0.559 189 P HA -0.076 nan 4.420 nan 0.000 0.221 189 P C 0.745 178.053 177.300 0.014 0.000 1.145 189 P CA 0.586 63.695 63.100 0.015 0.000 0.795 189 P CB 0.462 32.168 31.700 0.010 0.000 0.775 190 S N -0.870 114.837 115.700 0.012 0.000 2.548 190 S HA 0.011 4.484 4.470 0.005 0.000 0.215 190 S C 0.485 175.091 174.600 0.010 0.000 0.976 190 S CA 0.292 58.495 58.200 0.005 0.000 0.908 190 S CB -0.877 62.320 63.200 -0.005 0.000 0.781 190 S HN 0.174 nan 8.310 nan 0.000 0.519 191 D N 1.507 121.925 120.400 0.030 0.000 2.689 191 D HA -0.157 4.486 4.640 0.005 0.000 0.237 191 D C -0.144 176.200 176.300 0.074 0.000 1.148 191 D CA 0.756 54.787 54.000 0.052 0.000 0.656 191 D CB -1.078 39.749 40.800 0.046 0.000 1.050 191 D HN 0.335 nan 8.370 nan 0.000 0.426 192 K N 0.532 120.979 120.400 0.078 0.000 3.084 192 K HA 0.294 4.617 4.320 0.005 0.000 0.210 192 K C 0.094 176.854 176.600 0.267 0.000 1.137 192 K CA -0.473 55.896 56.287 0.137 0.000 1.010 192 K CB 0.603 33.046 32.500 -0.096 0.000 0.806 192 K HN 0.310 nan 8.250 nan 0.000 0.460 193 I N 2.062 122.755 120.570 0.206 0.000 2.395 193 I HA 0.235 4.408 4.170 0.005 0.000 0.289 193 I C -0.139 176.095 176.117 0.196 0.000 1.023 193 I CA -0.601 60.789 61.300 0.150 0.000 1.350 193 I CB 0.845 38.858 38.000 0.021 0.000 1.409 193 I HN -0.021 nan 8.210 nan 0.000 0.507 194 I N 6.732 127.417 120.570 0.192 0.000 2.436 194 I HA 0.233 4.406 4.170 0.005 0.000 0.289 194 I C -0.678 175.412 176.117 -0.046 0.000 1.010 194 I CA -0.771 60.621 61.300 0.155 0.000 1.098 194 I CB 1.410 39.531 38.000 0.200 0.000 1.266 194 I HN 0.362 nan 8.210 nan 0.000 0.434 195 Y N 3.959 124.242 120.300 -0.028 0.000 2.486 195 Y HA 0.181 4.736 4.550 0.008 0.000 0.348 195 Y C 0.988 176.775 175.900 -0.189 0.000 1.000 195 Y CA -0.089 57.967 58.100 -0.074 0.000 1.253 195 Y CB 0.408 38.783 38.460 -0.143 0.000 1.140 195 Y HN 0.480 nan 8.280 nan 0.000 0.526 196 E N 5.216 125.384 120.200 -0.053 0.000 2.167 196 E HA 0.383 4.736 4.350 0.005 0.000 0.284 196 E C -0.963 175.650 176.600 0.022 0.000 1.016 196 E CA -0.331 56.019 56.400 -0.084 0.000 0.817 196 E CB 0.555 30.211 29.700 -0.073 0.000 1.080 196 E HN 0.647 nan 8.360 nan 0.000 0.397 197 M N 2.816 122.449 119.600 0.056 0.000 2.662 197 M HA 0.397 4.880 4.480 0.005 0.000 0.310 197 M C -0.682 175.761 176.300 0.238 0.000 1.204 197 M CA -0.689 54.677 55.300 0.110 0.000 0.891 197 M CB 2.289 34.944 32.600 0.091 0.000 1.732 197 M HN 0.524 nan 8.290 nan 0.000 0.467 198 H N 0.348 119.482 119.070 0.108 0.000 2.569 198 H HA 0.552 5.111 4.556 0.005 0.000 0.357 198 H C -1.212 174.079 175.328 -0.062 0.000 1.153 198 H CA -0.969 55.079 56.048 -0.000 0.000 1.193 198 H CB 2.184 32.002 29.762 0.093 0.000 1.602 198 H HN 0.377 nan 8.280 nan 0.000 0.523 199 Q N 2.362 122.048 119.800 -0.189 0.000 2.275 199 Q HA 0.269 4.612 4.340 0.005 0.000 0.258 199 Q C -2.047 173.621 176.000 -0.554 0.000 0.960 199 Q CA -0.487 55.145 55.803 -0.285 0.000 0.801 199 Q CB 0.879 29.470 28.738 -0.245 0.000 1.302 199 Q HN 0.494 nan 8.270 nan 0.000 0.433 200 Y N 2.452 122.570 120.300 -0.303 0.000 2.534 200 Y HA 0.449 5.002 4.550 0.005 0.000 0.329 200 Y C 0.688 176.371 175.900 -0.363 0.000 1.154 200 Y CA -0.744 57.158 58.100 -0.329 0.000 1.192 200 Y CB 1.446 39.722 38.460 -0.308 0.000 1.275 200 Y HN 0.606 nan 8.280 nan 0.000 0.491 201 L N 0.940 122.089 121.223 -0.123 0.000 2.808 201 L HA 0.196 4.539 4.340 0.005 0.000 0.246 201 L C -0.370 176.432 176.870 -0.113 0.000 1.153 201 L CA -0.274 54.476 54.840 -0.151 0.000 0.956 201 L CB -0.405 41.591 42.059 -0.105 0.000 1.270 201 L HN 0.611 nan 8.230 nan 0.000 0.528 202 D N -1.384 118.960 120.400 -0.094 0.000 2.466 202 D HA 0.140 4.783 4.640 0.005 0.000 0.262 202 D C 1.071 177.311 176.300 -0.100 0.000 1.177 202 D CA -0.511 53.450 54.000 -0.066 0.000 1.035 202 D CB 0.797 41.579 40.800 -0.029 0.000 1.105 202 D HN -0.225 nan 8.370 nan 0.000 0.551 203 S N -0.087 115.583 115.700 -0.050 0.000 2.401 203 S HA -0.265 4.209 4.470 0.005 0.000 0.236 203 S C 1.044 175.652 174.600 0.013 0.000 1.058 203 S CA 2.177 60.367 58.200 -0.017 0.000 1.151 203 S CB -0.608 62.592 63.200 0.000 0.000 1.049 203 S HN 0.831 nan 8.310 nan 0.000 0.432 204 D N -0.317 120.090 120.400 0.011 0.000 2.340 204 D HA 0.288 4.931 4.640 0.005 0.000 0.217 204 D C 1.050 177.406 176.300 0.094 0.000 1.081 204 D CA 0.645 54.713 54.000 0.114 0.000 0.842 204 D CB -0.689 40.143 40.800 0.054 0.000 0.934 204 D HN 0.456 nan 8.370 nan 0.000 0.511 205 G N 0.631 109.322 108.800 -0.182 0.000 2.179 205 G HA2 -0.359 3.604 3.960 0.005 0.000 0.257 205 G HA3 -0.359 3.604 3.960 0.005 0.000 0.257 205 G C 1.058 175.879 174.900 -0.130 0.000 1.010 205 G CA 0.924 45.823 45.100 -0.335 0.000 0.736 205 G HN 0.671 nan 8.290 nan 0.000 0.513 206 S N -0.985 114.605 115.700 -0.184 0.000 2.501 206 S HA 0.405 4.879 4.470 0.005 0.000 0.220 206 S C 2.059 176.329 174.600 -0.551 0.000 0.997 206 S CA 1.118 59.122 58.200 -0.327 0.000 0.919 206 S CB 0.221 63.245 63.200 -0.293 0.000 0.778 206 S HN 2.283 nan 8.310 nan 0.000 0.523 207 G N 1.610 110.127 108.800 -0.470 0.000 2.272 207 G HA2 -0.261 3.702 3.960 0.005 0.000 0.280 207 G HA3 -0.261 3.702 3.960 0.005 0.000 0.280 207 G C 0.492 175.265 174.900 -0.212 0.000 1.067 207 G CA 0.698 45.439 45.100 -0.599 0.000 0.902 207 G HN 1.091 nan 8.290 nan 0.000 0.500 208 T N -3.821 110.650 114.554 -0.139 0.000 3.010 208 T HA 0.600 4.953 4.350 0.005 0.000 0.257 208 T C 0.836 175.476 174.700 -0.100 0.000 1.020 208 T CA 0.875 62.912 62.100 -0.106 0.000 0.938 208 T CB 1.012 69.806 68.868 -0.124 0.000 1.049 208 T HN 1.055 nan 8.240 nan 0.000 0.522 209 S N -0.059 115.613 115.700 -0.046 0.000 2.513 209 S HA 0.715 5.188 4.470 0.005 0.000 0.299 209 S C 1.000 175.615 174.600 0.024 0.000 1.087 209 S CA -0.240 57.932 58.200 -0.046 0.000 1.012 209 S CB 1.410 64.592 63.200 -0.029 0.000 1.044 209 S HN 0.367 nan 8.310 nan 0.000 0.485 210 A N 3.031 125.825 122.820 -0.043 0.000 2.208 210 A HA 0.261 4.584 4.320 0.005 0.000 0.209 210 A C 0.865 178.496 177.584 0.078 0.000 1.161 210 A CA 0.388 52.446 52.037 0.035 0.000 0.782 210 A CB -0.484 18.479 19.000 -0.062 0.000 0.816 210 A HN 0.695 nan 8.150 nan 0.000 0.477 211 T N 0.295 114.872 114.554 0.040 0.000 2.845 211 T HA 0.391 4.745 4.350 0.005 0.000 0.288 211 T C -0.258 174.458 174.700 0.028 0.000 0.980 211 T CA -0.195 61.922 62.100 0.029 0.000 1.071 211 T CB 0.801 69.674 68.868 0.008 0.000 0.941 211 T HN 0.266 nan 8.240 nan 0.000 0.487 212 c N 3.108 121.722 118.600 0.023 0.000 2.358 212 c HA 0.320 4.893 4.570 0.005 0.000 0.342 212 c C 2.277 176.363 174.090 -0.007 0.000 1.234 212 c CA -0.799 55.532 56.329 0.003 0.000 1.969 212 c CB 0.758 43.273 42.510 0.007 0.000 2.346 212 c HN 0.856 nan 8.230 nan 0.000 0.525 213 V N 2.646 122.546 119.914 -0.023 0.000 2.252 213 V HA -0.102 4.021 4.120 0.005 0.000 0.249 213 V C 1.149 177.239 176.094 -0.008 0.000 1.056 213 V CA 2.443 64.733 62.300 -0.016 0.000 1.022 213 V CB -0.636 31.172 31.823 -0.025 0.000 0.641 213 V HN 1.042 nan 8.190 nan 0.000 0.445 214 S N -2.166 113.527 115.700 -0.012 0.000 2.672 214 S HA 0.283 4.756 4.470 0.005 0.000 0.271 214 S C 0.535 175.131 174.600 -0.007 0.000 1.171 214 S CA 0.108 58.305 58.200 -0.006 0.000 0.817 214 S CB 1.407 64.603 63.200 -0.006 0.000 1.150 214 S HN 0.404 nan 8.310 nan 0.000 0.478 215 S N -0.411 115.288 115.700 -0.001 0.000 2.607 215 S HA 0.071 4.545 4.470 0.005 0.000 0.224 215 S C 1.179 175.776 174.600 -0.006 0.000 0.969 215 S CA 0.973 59.175 58.200 0.003 0.000 0.927 215 S CB -0.957 62.249 63.200 0.009 0.000 0.772 215 S HN 1.331 nan 8.310 nan 0.000 0.533 216 T N -2.338 112.205 114.554 -0.017 0.000 3.091 216 T HA 0.368 4.722 4.350 0.005 0.000 0.277 216 T C 1.068 175.736 174.700 -0.053 0.000 0.996 216 T CA -0.279 61.801 62.100 -0.033 0.000 0.897 216 T CB -0.319 68.531 68.868 -0.029 0.000 1.109 216 T HN 0.173 nan 8.240 nan 0.000 0.534 217 I N 2.970 123.510 120.570 -0.050 0.000 2.361 217 I HA 0.113 4.286 4.170 0.005 0.000 0.251 217 I C 2.322 178.378 176.117 -0.101 0.000 1.133 217 I CA 1.269 62.529 61.300 -0.067 0.000 1.413 217 I CB -0.690 37.268 38.000 -0.070 0.000 1.073 217 I HN 0.399 nan 8.210 nan 0.000 0.424 218 G N -0.676 108.059 108.800 -0.109 0.000 2.433 218 G HA2 -0.263 3.700 3.960 0.005 0.000 0.216 218 G HA3 -0.263 3.700 3.960 0.005 0.000 0.216 218 G C 1.498 176.298 174.900 -0.165 0.000 1.186 218 G CA 0.770 45.782 45.100 -0.147 0.000 0.779 218 G HN 0.497 nan 8.290 nan 0.000 0.543 219 Q N 0.244 119.944 119.800 -0.167 0.000 2.061 219 Q HA -0.121 4.222 4.340 0.005 0.000 0.204 219 Q C 2.475 178.309 176.000 -0.278 0.000 0.984 219 Q CA 1.625 57.263 55.803 -0.274 0.000 0.846 219 Q CB -0.223 28.365 28.738 -0.250 0.000 0.902 219 Q HN 0.589 nan 8.270 nan 0.000 0.421 220 E N 0.573 120.676 120.200 -0.161 0.000 2.085 220 E HA -0.180 4.173 4.350 0.005 0.000 0.194 220 E C 1.941 178.523 176.600 -0.031 0.000 0.994 220 E CA 0.860 57.205 56.400 -0.092 0.000 0.801 220 E CB -0.057 29.619 29.700 -0.040 0.000 0.743 220 E HN 0.245 nan 8.360 nan 0.000 0.453 221 R N 0.473 120.957 120.500 -0.027 0.000 2.307 221 R HA 0.023 4.366 4.340 0.005 0.000 0.199 221 R C 2.036 178.391 176.300 0.093 0.000 1.000 221 R CA 0.637 56.775 56.100 0.063 0.000 1.023 221 R CB -0.031 30.252 30.300 -0.028 0.000 0.908 221 R HN 0.352 nan 8.270 nan 0.000 0.473 222 I N -3.077 117.505 120.570 0.021 0.000 4.081 222 I HA 0.169 4.343 4.170 0.005 0.000 0.333 222 I C 1.598 177.848 176.117 0.222 0.000 1.413 222 I CA -0.056 61.315 61.300 0.118 0.000 1.110 222 I CB 0.380 38.378 38.000 -0.003 0.000 1.082 222 I HN -0.137 nan 8.210 nan 0.000 0.402 223 T N -1.591 113.014 114.554 0.084 0.000 2.737 223 T HA -0.174 4.179 4.350 0.005 0.000 0.265 223 T C 1.998 176.827 174.700 0.214 0.000 1.038 223 T CA 1.846 64.017 62.100 0.118 0.000 1.144 223 T CB -0.580 68.273 68.868 -0.025 0.000 0.866 223 T HN 0.377 nan 8.240 nan 0.000 0.434 224 S N 1.401 117.210 115.700 0.182 0.000 2.382 224 S HA 0.052 4.525 4.470 0.005 0.000 0.228 224 S C 2.448 177.193 174.600 0.243 0.000 1.027 224 S CA 1.238 59.555 58.200 0.194 0.000 0.991 224 S CB -0.966 62.335 63.200 0.169 0.000 0.823 224 S HN 0.739 nan 8.310 nan 0.000 0.469 225 A N 0.398 123.371 122.820 0.256 0.000 1.930 225 A HA -0.030 4.293 4.320 0.005 0.000 0.217 225 A C 2.320 180.017 177.584 0.187 0.000 1.175 225 A CA 2.093 54.258 52.037 0.213 0.000 0.627 225 A CB -1.403 17.723 19.000 0.210 0.000 0.815 225 A HN 0.580 nan 8.150 nan 0.000 0.443 226 T N 0.069 114.803 114.554 0.299 0.000 2.746 226 T HA -0.146 4.207 4.350 0.005 0.000 0.267 226 T C 2.061 176.805 174.700 0.073 0.000 1.039 226 T CA 1.541 63.756 62.100 0.192 0.000 1.142 226 T CB -0.221 68.940 68.868 0.488 0.000 0.866 226 T HN 0.461 nan 8.240 nan 0.000 0.444 227 Q N -0.391 119.501 119.800 0.154 0.000 2.119 227 Q HA -0.078 4.265 4.340 0.005 0.000 0.201 227 Q C 1.991 178.040 176.000 0.082 0.000 0.972 227 Q CA 1.116 56.981 55.803 0.104 0.000 0.847 227 Q CB -0.501 28.316 28.738 0.132 0.000 0.903 227 Q HN 0.703 nan 8.270 nan 0.000 0.433 228 W N 1.424 122.704 121.300 -0.034 0.000 2.355 228 W HA -0.144 4.518 4.660 0.004 0.000 0.309 228 W C 1.843 178.270 176.519 -0.153 0.000 1.206 228 W CA 1.200 58.516 57.345 -0.048 0.000 1.284 228 W CB -0.326 29.149 29.460 0.025 0.000 1.145 228 W HN 0.049 nan 8.180 nan 0.000 0.502 229 L N 0.213 121.418 121.223 -0.030 0.000 2.012 229 L HA -0.232 4.111 4.340 0.005 0.000 0.210 229 L C 2.765 179.426 176.870 -0.348 0.000 1.073 229 L CA 1.956 56.616 54.840 -0.299 0.000 0.748 229 L CB -0.985 40.835 42.059 -0.398 0.000 0.891 229 L HN -0.010 nan 8.230 nan 0.000 0.431 230 R N 0.181 120.533 120.500 -0.246 0.000 2.075 230 R HA -0.153 4.190 4.340 0.005 0.000 0.232 230 R C 2.329 178.505 176.300 -0.207 0.000 1.126 230 R CA 1.387 57.368 56.100 -0.198 0.000 0.963 230 R CB -0.253 29.971 30.300 -0.126 0.000 0.858 230 R HN 0.332 nan 8.270 nan 0.000 0.435 231 A N 0.799 123.486 122.820 -0.222 0.000 1.972 231 A HA -0.111 4.213 4.320 0.005 0.000 0.219 231 A C 1.456 178.859 177.584 -0.302 0.000 1.169 231 A CA 1.448 53.353 52.037 -0.221 0.000 0.635 231 A CB -0.282 18.603 19.000 -0.193 0.000 0.810 231 A HN 0.425 nan 8.150 nan 0.000 0.446 232 N N -0.872 117.544 118.700 -0.474 0.000 2.230 232 N HA 0.149 4.892 4.740 0.005 0.000 0.202 232 N C 0.882 176.181 175.510 -0.350 0.000 1.119 232 N CA 0.791 53.539 53.050 -0.503 0.000 0.851 232 N CB 0.466 38.402 38.487 -0.917 0.000 0.990 232 N HN 0.560 nan 8.380 nan 0.000 0.497 233 G N 1.732 110.367 108.800 -0.275 0.000 2.273 233 G HA2 -0.259 3.704 3.960 0.005 0.000 0.280 233 G HA3 -0.259 3.704 3.960 0.005 0.000 0.280 233 G C 0.030 174.838 174.900 -0.154 0.000 1.047 233 G CA 0.495 45.488 45.100 -0.178 0.000 0.869 233 G HN 0.141 nan 8.290 nan 0.000 0.502 234 K N -0.501 119.763 120.400 -0.227 0.000 2.280 234 K HA 0.710 5.034 4.320 0.005 0.000 0.234 234 K C 0.299 176.827 176.600 -0.121 0.000 1.028 234 K CA -0.685 55.521 56.287 -0.135 0.000 0.882 234 K CB 1.356 33.672 32.500 -0.306 0.000 1.194 234 K HN 0.179 nan 8.250 nan 0.000 0.458 235 K N 0.223 120.629 120.400 0.011 0.000 2.318 235 K HA 0.638 4.961 4.320 0.005 0.000 0.249 235 K C -0.104 176.482 176.600 -0.023 0.000 0.942 235 K CA -0.858 55.401 56.287 -0.047 0.000 0.808 235 K CB 2.359 34.885 32.500 0.043 0.000 1.189 235 K HN 0.818 nan 8.250 nan 0.000 0.428 236 G N 0.910 109.590 108.800 -0.199 0.000 2.733 236 G HA2 0.793 4.756 3.960 0.005 0.000 0.288 236 G HA3 0.793 4.756 3.960 0.005 0.000 0.288 236 G C -1.522 173.427 174.900 0.081 0.000 1.373 236 G CA -0.607 44.401 45.100 -0.153 0.000 0.895 236 G HN 0.531 nan 8.290 nan 0.000 0.479 237 I N -0.616 120.035 120.570 0.135 0.000 2.827 237 I HA 0.415 4.588 4.170 0.005 0.000 0.298 237 I C -1.240 174.915 176.117 0.063 0.000 1.235 237 I CA -1.167 60.192 61.300 0.098 0.000 1.021 237 I CB 2.162 40.006 38.000 -0.260 0.000 1.259 237 I HN 0.223 nan 8.210 nan 0.000 0.427 238 I N 6.473 126.985 120.570 -0.098 0.000 2.281 238 I HA 0.214 4.387 4.170 0.005 0.000 0.293 238 I C 1.387 177.453 176.117 -0.085 0.000 1.085 238 I CA 0.275 61.474 61.300 -0.168 0.000 1.257 238 I CB 0.442 38.160 38.000 -0.470 0.000 1.430 238 I HN 0.833 nan 8.210 nan 0.000 0.489 239 G N 5.872 114.709 108.800 0.061 0.000 2.572 239 G HA2 -0.022 3.942 3.960 0.005 0.000 0.216 239 G HA3 -0.022 3.942 3.960 0.005 0.000 0.216 239 G C 0.528 175.397 174.900 -0.051 0.000 1.133 239 G CA 0.185 45.340 45.100 0.091 0.000 0.791 239 G HN 0.605 nan 8.290 nan 0.000 0.538 240 E N -1.169 118.906 120.200 -0.209 0.000 2.335 240 E HA 0.496 4.849 4.350 0.005 0.000 0.280 240 E C -1.666 174.666 176.600 -0.447 0.000 0.918 240 E CA -0.818 55.362 56.400 -0.367 0.000 0.765 240 E CB 2.438 31.701 29.700 -0.728 0.000 1.218 240 E HN 0.174 nan 8.360 nan 0.000 0.425 241 F N 0.737 120.206 119.950 -0.801 0.000 2.725 241 F HA 0.868 5.399 4.527 0.006 0.000 0.309 241 F C -1.894 173.207 175.800 -1.164 0.000 1.132 241 F CA -0.680 56.703 58.000 -1.028 0.000 0.957 241 F CB 0.948 39.556 39.000 -0.654 0.000 1.286 241 F HN 0.586 nan 8.300 nan 0.000 0.440 242 A N 0.965 122.994 122.820 -1.318 0.000 2.567 242 A HA 0.892 5.215 4.320 0.005 0.000 0.291 242 A C -1.106 175.868 177.584 -1.017 0.000 1.048 242 A CA -0.293 50.603 52.037 -1.902 0.000 0.661 242 A CB 0.963 18.616 19.000 -2.246 0.000 1.288 242 A HN 2.345 nan 8.150 nan 0.000 0.424 243 G N -0.874 107.504 108.800 -0.704 0.000 2.698 243 G HA2 0.694 4.657 3.960 0.005 0.000 0.293 243 G HA3 0.694 4.657 3.960 0.005 0.000 0.293 243 G C -0.036 175.012 174.900 0.247 0.000 1.437 243 G CA 0.258 45.288 45.100 -0.116 0.000 0.852 243 G HN 1.601 nan 8.290 nan 0.000 0.499 244 G N -0.791 108.207 108.800 0.330 0.000 2.606 244 G HA2 0.586 4.549 3.960 0.005 0.000 0.252 244 G HA3 0.586 4.549 3.960 0.005 0.000 0.252 244 G C 0.688 175.706 174.900 0.198 0.000 1.206 244 G CA 0.431 45.712 45.100 0.303 0.000 0.861 244 G HN 1.495 nan 8.290 nan 0.000 0.561 245 A N 1.222 124.129 122.820 0.145 0.000 3.037 245 A HA 0.466 4.789 4.320 0.005 0.000 0.272 245 A C 0.456 178.078 177.584 0.063 0.000 1.723 245 A CA -0.397 51.697 52.037 0.095 0.000 1.413 245 A CB -1.148 17.893 19.000 0.068 0.000 1.112 245 A HN 0.882 nan 8.150 nan 0.000 0.606 246 N N -1.593 117.147 118.700 0.067 0.000 2.610 246 N HA 0.319 5.063 4.740 0.005 0.000 0.264 246 N C -0.245 175.292 175.510 0.046 0.000 1.348 246 N CA -0.796 52.282 53.050 0.047 0.000 0.819 246 N CB 0.694 39.205 38.487 0.041 0.000 1.521 246 N HN -0.082 nan 8.380 nan 0.000 0.497 247 D N -0.043 120.377 120.400 0.034 0.000 2.106 247 D HA -0.139 4.504 4.640 0.005 0.000 0.191 247 D C 1.684 178.004 176.300 0.034 0.000 0.997 247 D CA 1.415 55.434 54.000 0.031 0.000 0.834 247 D CB -0.232 40.582 40.800 0.023 0.000 0.956 247 D HN 0.343 nan 8.370 nan 0.000 0.448 248 V N 0.825 120.757 119.914 0.031 0.000 2.295 248 V HA -0.274 3.850 4.120 0.005 0.000 0.246 248 V C 2.799 178.914 176.094 0.036 0.000 1.049 248 V CA 1.408 63.724 62.300 0.028 0.000 1.024 248 V CB -0.592 31.244 31.823 0.021 0.000 0.648 248 V HN 0.288 nan 8.190 nan 0.000 0.447 249 c N -0.304 118.325 118.600 0.048 0.000 2.446 249 c HA -0.134 4.439 4.570 0.005 0.000 0.277 249 c C 2.712 176.852 174.090 0.082 0.000 1.275 249 c CA 0.949 57.316 56.329 0.064 0.000 1.727 249 c CB -0.961 41.603 42.510 0.089 0.000 2.010 249 c HN 0.619 nan 8.230 nan 0.000 0.486 250 E N 0.127 120.376 120.200 0.081 0.000 2.110 250 E HA -0.174 4.179 4.350 0.005 0.000 0.193 250 E C 2.103 178.752 176.600 0.081 0.000 0.988 250 E CA 1.717 58.170 56.400 0.088 0.000 0.804 250 E CB -0.151 29.589 29.700 0.067 0.000 0.745 250 E HN 0.616 nan 8.360 nan 0.000 0.458 251 T N 0.412 115.002 114.554 0.059 0.000 2.857 251 T HA -0.083 4.270 4.350 0.005 0.000 0.266 251 T C 1.934 176.662 174.700 0.047 0.000 1.048 251 T CA 1.022 63.153 62.100 0.051 0.000 1.139 251 T CB -0.121 68.768 68.868 0.035 0.000 0.874 251 T HN 0.231 nan 8.240 nan 0.000 0.455 252 A N 1.092 123.935 122.820 0.038 0.000 1.930 252 A HA 0.042 4.365 4.320 0.005 0.000 0.217 252 A C 2.255 179.852 177.584 0.022 0.000 1.175 252 A CA 0.979 53.026 52.037 0.016 0.000 0.627 252 A CB -0.683 18.318 19.000 0.001 0.000 0.815 252 A HN 0.500 nan 8.150 nan 0.000 0.443 253 I N 0.278 120.891 120.570 0.071 0.000 2.163 253 I HA -0.239 3.934 4.170 0.005 0.000 0.240 253 I C 2.929 179.086 176.117 0.067 0.000 1.081 253 I CA 1.894 63.261 61.300 0.112 0.000 1.353 253 I CB -0.664 37.482 38.000 0.242 0.000 1.054 253 I HN 0.546 nan 8.210 nan 0.000 0.407 254 T N -1.205 113.412 114.554 0.105 0.000 2.788 254 T HA -0.101 4.252 4.350 0.005 0.000 0.268 254 T C 2.009 176.774 174.700 0.109 0.000 1.044 254 T CA 1.192 63.380 62.100 0.146 0.000 1.139 254 T CB -1.218 67.754 68.868 0.174 0.000 0.867 254 T HN 0.429 nan 8.240 nan 0.000 0.454 255 G N 0.946 109.787 108.800 0.067 0.000 2.422 255 G HA2 -0.148 3.815 3.960 0.005 0.000 0.218 255 G HA3 -0.148 3.815 3.960 0.005 0.000 0.218 255 G C 1.586 176.510 174.900 0.040 0.000 1.146 255 G CA 0.937 46.069 45.100 0.054 0.000 0.769 255 G HN 0.543 nan 8.290 nan 0.000 0.547 256 M N -0.140 119.445 119.600 -0.025 0.000 2.099 256 M HA 0.113 4.597 4.480 0.005 0.000 0.262 256 M C 2.415 178.661 176.300 -0.089 0.000 1.067 256 M CA 1.227 56.475 55.300 -0.087 0.000 1.124 256 M CB -0.136 32.346 32.600 -0.197 0.000 1.353 256 M HN 0.188 nan 8.290 nan 0.000 0.410 257 L N -0.092 121.042 121.223 -0.148 0.000 2.141 257 L HA -0.214 4.129 4.340 0.005 0.000 0.209 257 L C 1.887 178.811 176.870 0.090 0.000 1.094 257 L CA 0.889 55.621 54.840 -0.181 0.000 0.763 257 L CB -0.911 40.777 42.059 -0.618 0.000 0.908 257 L HN 0.291 nan 8.230 nan 0.000 0.437 258 D N -0.816 119.679 120.400 0.159 0.000 2.144 258 D HA -0.219 4.424 4.640 0.005 0.000 0.200 258 D C 1.877 178.277 176.300 0.167 0.000 0.978 258 D CA 1.153 55.279 54.000 0.211 0.000 0.833 258 D CB -0.094 40.815 40.800 0.182 0.000 0.961 258 D HN 0.308 nan 8.370 nan 0.000 0.470 259 Y N 0.992 121.316 120.300 0.040 0.000 2.163 259 Y HA -0.123 4.429 4.550 0.003 0.000 0.288 259 Y C 2.316 178.260 175.900 0.073 0.000 1.136 259 Y CA 1.404 59.527 58.100 0.038 0.000 1.147 259 Y CB -0.281 38.179 38.460 -0.000 0.000 0.987 259 Y HN -0.154 nan 8.280 nan 0.000 0.509 260 M N -0.229 119.380 119.600 0.015 0.000 2.159 260 M HA -0.196 4.287 4.480 0.005 0.000 0.263 260 M C 2.393 178.831 176.300 0.230 0.000 1.063 260 M CA 1.658 56.959 55.300 0.000 0.000 1.110 260 M CB -0.473 32.022 32.600 -0.174 0.000 1.374 260 M HN 0.427 nan 8.290 nan 0.000 0.411 261 A N -0.413 122.520 122.820 0.189 0.000 2.019 261 A HA -0.138 4.185 4.320 0.005 0.000 0.219 261 A C 1.962 179.510 177.584 -0.060 0.000 1.164 261 A CA 1.218 53.222 52.037 -0.056 0.000 0.644 261 A CB -0.333 18.604 19.000 -0.105 0.000 0.805 261 A HN 0.448 nan 8.150 nan 0.000 0.449 262 Q N -0.098 119.670 119.800 -0.053 0.000 2.320 262 Q HA 0.115 4.458 4.340 0.005 0.000 0.201 262 Q C -0.292 175.652 176.000 -0.093 0.000 0.910 262 Q CA 0.251 56.010 55.803 -0.075 0.000 0.946 262 Q CB 0.164 28.860 28.738 -0.069 0.000 1.062 262 Q HN 0.635 nan 8.270 nan 0.000 0.503 263 N N 0.297 118.963 118.700 -0.056 0.000 2.622 263 N HA 0.029 4.772 4.740 0.005 0.000 0.304 263 N C 0.358 175.932 175.510 0.105 0.000 1.844 263 N CA 0.159 53.200 53.050 -0.015 0.000 0.886 263 N CB 1.128 39.572 38.487 -0.071 0.000 1.366 263 N HN 0.112 nan 8.380 nan 0.000 0.491 264 T N -2.477 112.125 114.554 0.079 0.000 3.160 264 T HA -0.088 4.265 4.350 0.005 0.000 0.257 264 T C 1.233 175.954 174.700 0.035 0.000 1.147 264 T CA 0.484 62.652 62.100 0.114 0.000 1.064 264 T CB -0.029 68.871 68.868 0.055 0.000 0.949 264 T HN 0.184 nan 8.240 nan 0.000 0.526 265 D N 1.972 122.364 120.400 -0.014 0.000 2.269 265 D HA -0.086 4.557 4.640 0.005 0.000 0.208 265 D C 1.895 178.141 176.300 -0.091 0.000 0.963 265 D CA 1.236 55.207 54.000 -0.048 0.000 0.864 265 D CB -0.192 40.574 40.800 -0.057 0.000 0.936 265 D HN 0.589 nan 8.370 nan 0.000 0.505 266 V N -4.514 115.314 119.914 -0.144 0.000 3.371 266 V HA 0.350 4.473 4.120 0.005 0.000 0.246 266 V C 0.257 176.127 176.094 -0.373 0.000 1.303 266 V CA -0.735 61.376 62.300 -0.315 0.000 1.156 266 V CB -0.661 30.861 31.823 -0.502 0.000 0.929 266 V HN 0.006 nan 8.190 nan 0.000 0.459 267 W N 2.435 123.733 121.300 -0.004 0.000 2.332 267 W HA 0.571 5.235 4.660 0.005 0.000 0.306 267 W C 1.529 178.082 176.519 0.057 0.000 1.149 267 W CA 0.137 57.484 57.345 0.004 0.000 1.271 267 W CB 1.626 31.091 29.460 0.007 0.000 1.243 267 W HN 0.192 nan 8.180 nan 0.000 0.459 268 T N 0.251 114.979 114.554 0.290 0.000 3.081 268 T HA 0.512 4.865 4.350 0.005 0.000 0.250 268 T C 0.803 175.645 174.700 0.235 0.000 1.100 268 T CA 0.515 62.730 62.100 0.192 0.000 1.038 268 T CB 0.168 69.121 68.868 0.142 0.000 0.962 268 T HN 0.652 nan 8.240 nan 0.000 0.516 269 G N 0.124 108.975 108.800 0.085 0.000 2.350 269 G HA2 0.526 4.489 3.960 0.005 0.000 0.282 269 G HA3 0.526 4.489 3.960 0.005 0.000 0.282 269 G C -1.757 172.894 174.900 -0.416 0.000 1.314 269 G CA -0.389 44.558 45.100 -0.254 0.000 0.915 269 G HN 0.947 nan 8.290 nan 0.000 0.499 270 A N -0.962 121.592 122.820 -0.442 0.000 2.572 270 A HA 0.857 5.180 4.320 0.005 0.000 0.295 270 A C -1.174 176.178 177.584 -0.388 0.000 1.072 270 A CA -0.527 51.219 52.037 -0.486 0.000 0.691 270 A CB 1.325 19.836 19.000 -0.814 0.000 1.291 270 A HN 1.300 nan 8.150 nan 0.000 0.404 271 I N 1.691 122.192 120.570 -0.114 0.000 2.478 271 I HA 0.276 4.449 4.170 0.005 0.000 0.287 271 I C -0.466 175.679 176.117 0.047 0.000 1.042 271 I CA -0.407 60.849 61.300 -0.073 0.000 1.067 271 I CB 1.611 39.593 38.000 -0.031 0.000 1.233 271 I HN 0.820 nan 8.210 nan 0.000 0.431 272 W N 7.488 128.608 121.300 -0.300 0.000 2.202 272 W HA 0.139 4.802 4.660 0.005 0.000 0.332 272 W C -1.182 175.195 176.519 -0.236 0.000 1.263 272 W CA -0.221 56.792 57.345 -0.552 0.000 1.223 272 W CB 1.525 30.668 29.460 -0.528 0.000 1.128 272 W HN 0.607 nan 8.180 nan 0.000 0.573 273 W N 6.211 126.906 121.300 -1.007 0.000 2.362 273 W HA 0.542 5.205 4.660 0.006 0.000 0.316 273 W C -1.604 174.588 176.519 -0.545 0.000 1.024 273 W CA -0.440 56.617 57.345 -0.481 0.000 1.270 273 W CB 0.966 30.252 29.460 -0.290 0.000 1.273 273 W HN 0.554 nan 8.180 nan 0.000 0.424 274 A N 3.507 126.104 122.820 -0.372 0.000 2.601 274 A HA 0.798 5.121 4.320 0.005 0.000 0.291 274 A C -1.745 175.789 177.584 -0.083 0.000 1.075 274 A CA -0.356 51.425 52.037 -0.427 0.000 0.671 274 A CB 0.821 18.954 19.000 -1.444 0.000 1.277 274 A HN 0.937 nan 8.150 nan 0.000 0.417 275 A N -0.656 122.223 122.820 0.099 0.000 2.284 275 A HA 1.040 5.363 4.320 0.005 0.000 0.317 275 A C 0.482 178.290 177.584 0.373 0.000 1.120 275 A CA -0.185 51.993 52.037 0.235 0.000 0.900 275 A CB 1.145 20.260 19.000 0.191 0.000 1.319 275 A HN 2.846 nan 8.150 nan 0.000 0.494 276 G N -1.877 107.089 108.800 0.278 0.000 2.321 276 G HA2 0.350 4.313 3.960 0.005 0.000 0.339 276 G HA3 0.350 4.313 3.960 0.005 0.000 0.339 276 G C -2.695 172.199 174.900 -0.011 0.000 1.518 276 G CA 0.087 45.199 45.100 0.020 0.000 0.994 276 G HN 0.501 nan 8.290 nan 0.000 0.668 277 P HA 0.101 nan 4.420 nan 0.000 0.231 277 P C 0.252 177.631 177.300 0.132 0.000 1.168 277 P CA 0.835 63.896 63.100 -0.065 0.000 0.779 277 P CB 0.280 31.879 31.700 -0.167 0.000 0.844 278 W N -1.319 119.767 121.300 -0.357 0.000 2.862 278 W HA 0.340 5.003 4.660 0.005 0.000 0.426 278 W C 0.926 177.353 176.519 -0.153 0.000 0.950 278 W CA -1.079 56.100 57.345 -0.277 0.000 2.150 278 W CB -1.407 27.820 29.460 -0.388 0.000 1.161 278 W HN 0.008 nan 8.180 nan 0.000 0.696 279 W N 0.261 121.698 121.300 0.228 0.000 2.576 279 W HA 0.210 4.873 4.660 0.006 0.000 0.270 279 W C 2.076 178.710 176.519 0.193 0.000 1.255 279 W CA 1.313 58.776 57.345 0.197 0.000 1.314 279 W CB -0.217 29.367 29.460 0.207 0.000 1.101 279 W HN 0.092 nan 8.180 nan 0.000 0.595 280 G N 1.995 111.023 108.800 0.379 0.000 2.622 280 G HA2 -0.451 3.512 3.960 0.005 0.000 0.307 280 G HA3 -0.451 3.512 3.960 0.005 0.000 0.307 280 G C 0.561 175.617 174.900 0.260 0.000 1.226 280 G CA 0.890 46.141 45.100 0.251 0.000 0.997 280 G HN 0.332 nan 8.290 nan 0.000 0.551 281 D N 0.427 120.954 120.400 0.211 0.000 2.352 281 D HA 0.141 4.784 4.640 0.005 0.000 0.236 281 D C 0.613 177.031 176.300 0.196 0.000 1.148 281 D CA -0.280 53.820 54.000 0.167 0.000 0.844 281 D CB -0.334 40.529 40.800 0.105 0.000 0.933 281 D HN 0.439 nan 8.370 nan 0.000 0.507 282 Y N 2.550 122.927 120.300 0.128 0.000 2.810 282 Y HA -0.071 4.482 4.550 0.005 0.000 0.332 282 Y C 1.869 177.725 175.900 -0.073 0.000 1.243 282 Y CA -0.651 57.474 58.100 0.043 0.000 1.537 282 Y CB 0.470 38.992 38.460 0.102 0.000 1.265 282 Y HN 0.056 nan 8.280 nan 0.000 0.572 283 I N 1.664 121.892 120.570 -0.571 0.000 2.530 283 I HA -0.219 3.954 4.170 0.005 0.000 0.257 283 I C 0.431 176.202 176.117 -0.577 0.000 1.179 283 I CA 1.384 62.304 61.300 -0.633 0.000 1.440 283 I CB -0.461 37.045 38.000 -0.822 0.000 1.087 283 I HN 0.376 nan 8.210 nan 0.000 0.440 284 F N 1.062 120.484 119.950 -0.879 0.000 2.683 284 F HA 0.354 4.885 4.527 0.006 0.000 0.306 284 F C 1.276 177.024 175.800 -0.087 0.000 1.102 284 F CA -1.221 56.534 58.000 -0.407 0.000 1.244 284 F CB -0.648 38.018 39.000 -0.557 0.000 1.029 284 F HN -0.108 nan 8.300 nan 0.000 0.545 285 S N 1.354 117.086 115.700 0.052 0.000 2.515 285 S HA 0.044 4.517 4.470 0.005 0.000 0.285 285 S C 1.020 175.736 174.600 0.193 0.000 1.265 285 S CA -0.174 58.118 58.200 0.153 0.000 1.079 285 S CB 0.278 63.630 63.200 0.254 0.000 0.877 285 S HN 0.326 nan 8.310 nan 0.000 0.493 286 M N 4.454 124.168 119.600 0.190 0.000 2.419 286 M HA 0.408 4.891 4.480 0.005 0.000 0.252 286 M C 0.044 176.422 176.300 0.130 0.000 1.143 286 M CA -0.041 55.335 55.300 0.127 0.000 0.985 286 M CB -0.056 32.570 32.600 0.042 0.000 1.489 286 M HN 0.644 nan 8.290 nan 0.000 0.484 287 E N 1.938 122.212 120.200 0.123 0.000 2.299 287 E HA 0.243 4.596 4.350 0.005 0.000 0.272 287 E C -2.467 174.003 176.600 -0.215 0.000 1.043 287 E CA -1.994 54.418 56.400 0.020 0.000 0.895 287 E CB 0.592 30.373 29.700 0.135 0.000 1.011 287 E HN 0.173 nan 8.360 nan 0.000 0.432 288 P HA 0.102 nan 4.420 nan 0.000 0.271 288 P C -0.611 176.487 177.300 -0.338 0.000 1.218 288 P CA 0.004 62.544 63.100 -0.932 0.000 0.780 288 P CB 0.695 31.894 31.700 -0.836 0.000 0.901 289 D N 1.175 121.456 120.400 -0.199 0.000 2.431 289 D HA 0.065 4.708 4.640 0.005 0.000 0.213 289 D C 0.233 176.611 176.300 0.129 0.000 1.130 289 D CA 0.430 54.346 54.000 -0.141 0.000 0.834 289 D CB -0.024 40.808 40.800 0.054 0.000 0.985 289 D HN 0.411 nan 8.370 nan 0.000 0.504 290 N N 0.087 118.832 118.700 0.075 0.000 2.184 290 N HA 0.114 4.857 4.740 0.005 0.000 0.206 290 N C 0.996 176.596 175.510 0.150 0.000 1.151 290 N CA -0.239 52.888 53.050 0.127 0.000 0.878 290 N CB 1.259 39.799 38.487 0.090 0.000 1.014 290 N HN -0.051 nan 8.380 nan 0.000 0.512 291 G N 0.746 109.644 108.800 0.163 0.000 2.380 291 G HA2 0.016 3.980 3.960 0.005 0.000 0.242 291 G HA3 0.016 3.980 3.960 0.005 0.000 0.242 291 G C 0.985 175.992 174.900 0.179 0.000 1.298 291 G CA -0.360 44.850 45.100 0.182 0.000 0.878 291 G HN 0.261 nan 8.290 nan 0.000 0.542 292 I N 2.287 122.936 120.570 0.131 0.000 2.264 292 I HA -0.205 3.968 4.170 0.005 0.000 0.248 292 I C 2.638 178.798 176.117 0.073 0.000 1.111 292 I CA 1.877 63.231 61.300 0.090 0.000 1.382 292 I CB 0.144 38.180 38.000 0.061 0.000 1.060 292 I HN 0.517 nan 8.210 nan 0.000 0.418 293 A N -0.358 122.514 122.820 0.086 0.000 1.968 293 A HA -0.254 4.069 4.320 0.005 0.000 0.217 293 A C 2.184 179.708 177.584 -0.100 0.000 1.169 293 A CA 1.292 53.316 52.037 -0.021 0.000 0.638 293 A CB -1.014 17.988 19.000 0.003 0.000 0.812 293 A HN 0.660 nan 8.150 nan 0.000 0.446 294 Y N 0.694 120.935 120.300 -0.099 0.000 2.224 294 Y HA -0.207 4.346 4.550 0.005 0.000 0.289 294 Y C 2.381 178.248 175.900 -0.056 0.000 1.146 294 Y CA 2.287 60.337 58.100 -0.083 0.000 1.182 294 Y CB -0.215 38.235 38.460 -0.017 0.000 0.983 294 Y HN 0.444 nan 8.280 nan 0.000 0.524 295 Q N -0.857 118.915 119.800 -0.047 0.000 2.163 295 Q HA -0.103 4.240 4.340 0.005 0.000 0.198 295 Q C 2.002 177.933 176.000 -0.116 0.000 0.954 295 Q CA 1.419 57.157 55.803 -0.108 0.000 0.851 295 Q CB 0.041 28.793 28.738 0.024 0.000 0.928 295 Q HN 0.602 nan 8.270 nan 0.000 0.459 296 Q N -0.693 119.062 119.800 -0.076 0.000 2.396 296 Q HA 0.095 4.438 4.340 0.005 0.000 0.220 296 Q C 1.744 177.695 176.000 -0.082 0.000 0.900 296 Q CA 0.215 55.982 55.803 -0.060 0.000 0.925 296 Q CB 0.762 29.491 28.738 -0.015 0.000 1.065 296 Q HN 0.266 nan 8.270 nan 0.000 0.535 297 I N 0.467 120.955 120.570 -0.136 0.000 2.628 297 I HA -0.110 4.063 4.170 0.005 0.000 0.255 297 I C 2.166 178.156 176.117 -0.212 0.000 1.119 297 I CA 0.512 61.701 61.300 -0.186 0.000 1.448 297 I CB -0.721 37.060 38.000 -0.365 0.000 1.133 297 I HN 0.199 nan 8.210 nan 0.000 0.438 298 L N 2.568 123.629 121.223 -0.269 0.000 2.051 298 L HA -0.139 4.204 4.340 0.005 0.000 0.214 298 L C -0.598 176.192 176.870 -0.134 0.000 1.076 298 L CA 2.455 57.165 54.840 -0.217 0.000 0.758 298 L CB -1.849 40.032 42.059 -0.297 0.000 0.890 298 L HN 0.073 nan 8.230 nan 0.000 0.433 299 P HA -0.155 nan 4.420 nan 0.000 0.218 299 P C 1.787 179.059 177.300 -0.046 0.000 1.148 299 P CA 1.953 64.998 63.100 -0.092 0.000 0.822 299 P CB -0.245 31.401 31.700 -0.090 0.000 0.784 300 I N -5.092 115.467 120.570 -0.019 0.000 3.578 300 I HA 0.045 4.218 4.170 0.005 0.000 0.295 300 I C 1.339 177.533 176.117 0.128 0.000 1.280 300 I CA 0.883 62.207 61.300 0.040 0.000 1.347 300 I CB -0.543 37.495 38.000 0.062 0.000 1.051 300 I HN -0.135 nan 8.210 nan 0.000 0.460 301 L N 1.227 122.516 121.223 0.109 0.000 2.554 301 L HA 0.048 4.391 4.340 0.005 0.000 0.225 301 L C 2.641 179.572 176.870 0.103 0.000 1.104 301 L CA 0.882 55.859 54.840 0.229 0.000 0.866 301 L CB -0.440 41.748 42.059 0.215 0.000 1.047 301 L HN 0.378 nan 8.230 nan 0.000 0.468 302 T N -1.954 112.597 114.554 -0.006 0.000 2.778 302 T HA -0.111 4.242 4.350 0.005 0.000 0.269 302 T C -0.525 174.079 174.700 -0.160 0.000 1.050 302 T CA 0.822 62.881 62.100 -0.068 0.000 1.137 302 T CB -1.558 67.269 68.868 -0.068 0.000 0.860 302 T HN 0.147 nan 8.240 nan 0.000 0.468 303 P HA 0.021 nan 4.420 nan 0.000 0.228 303 P C 0.085 176.986 177.300 -0.666 0.000 1.151 303 P CA 0.754 63.553 63.100 -0.502 0.000 0.770 303 P CB -0.294 31.011 31.700 -0.659 0.000 0.786 304 Y N -2.224 117.933 120.300 -0.238 0.000 2.507 304 Y HA 0.297 4.850 4.550 0.005 0.000 0.254 304 Y C 1.017 176.707 175.900 -0.351 0.000 1.171 304 Y CA -0.372 57.532 58.100 -0.328 0.000 1.238 304 Y CB -0.047 38.151 38.460 -0.438 0.000 1.148 304 Y HN -0.149 nan 8.280 nan 0.000 0.525 305 L N 0.000 121.132 121.223 -0.151 0.000 2.949 305 L HA 0.000 4.343 4.340 0.005 0.000 0.249 305 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 305 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502