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 1zhw_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDPSQYASSS SWTSFLKSIA SFNGDLSSLS APPFILSPIS LTEFSQYWAE DATA SEQUENCE HPELFLEPSF INDDNYKEHC LIDPEVESPE LARMLAVTKW FISTLKSQYC DATA SEQUENCE SRNESLGSEK KPLNPFLGEL FVGKWENKEH PEFGETVLLS EQVSHHPPVT DATA SEQUENCE AFSIFNDKNK VKLQGYNQIK ASFTKSLMLT VKQFGHTMLD IKDESYLVTP DATA SEQUENCE PPLHIEGILV ASPFVELEGK SYIQSSTGLL CVIEFSGRGY FSGKKNSFKA DATA SEQUENCE RIYKDSKDSK DKEKALYTIS GQWSGSSKII KANKKEESRL FYDAARIPAE DATA SEQUENCE HLNVKPLEEQ HPLESRKAWY DVAGAIKLGD FNLIAKTKTE LEETQRELRK DATA SEQUENCE EEEAKGISWQ RRWFKDFDYS VTPEEGALVP EKDDTFLKLA SALNLSTKNA DATA SEQUENCE PSGTLVGDKE DRKEDLSSIH WRFQRELWDE EKEIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 -1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 -1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 0 D N 1.378 121.713 120.400 -0.109 0.000 2.341 0 D HA 0.393 5.032 4.640 -0.002 0.000 0.245 0 D C -1.902 174.061 176.300 -0.562 0.000 1.106 0 D CA -0.988 52.871 54.000 -0.234 0.000 0.905 0 D CB 1.462 42.153 40.800 -0.182 0.000 1.202 0 D HN 0.340 nan 8.370 nan 0.000 0.426 1 P HA -0.180 nan 4.420 nan 0.000 0.217 1 P C 1.036 177.749 177.300 -0.978 0.000 1.148 1 P CA 1.207 63.344 63.100 -1.605 0.000 0.828 1 P CB -0.005 31.152 31.700 -0.905 0.000 0.783 2 S N -1.257 114.134 115.700 -0.516 0.000 2.469 2 S HA -0.182 4.287 4.470 -0.002 0.000 0.238 2 S C 1.716 176.170 174.600 -0.242 0.000 0.998 2 S CA 0.959 58.974 58.200 -0.308 0.000 0.957 2 S CB -0.961 62.119 63.200 -0.200 0.000 0.764 2 S HN 0.296 nan 8.310 nan 0.000 0.514 3 Q N -0.828 118.809 119.800 -0.272 0.000 2.384 3 Q HA 0.233 4.572 4.340 -0.002 0.000 0.207 3 Q C 1.168 177.135 176.000 -0.056 0.000 0.904 3 Q CA 0.091 55.819 55.803 -0.124 0.000 0.933 3 Q CB -0.137 28.554 28.738 -0.079 0.000 1.077 3 Q HN 0.729 nan 8.270 nan 0.000 0.522 4 Y N 0.889 120.964 120.300 -0.375 0.000 2.053 4 Y HA -0.335 4.214 4.550 -0.002 0.000 0.277 4 Y C 2.633 178.389 175.900 -0.241 0.000 1.159 4 Y CA 0.451 58.230 58.100 -0.534 0.000 1.125 4 Y CB -0.195 37.772 38.460 -0.822 0.000 0.969 4 Y HN 0.228 nan 8.280 nan 0.000 0.492 5 A N 0.196 122.967 122.820 -0.082 0.000 1.948 5 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 5 A C 2.211 179.915 177.584 0.200 0.000 1.177 5 A CA 2.385 54.419 52.037 -0.006 0.000 0.636 5 A CB -0.957 18.043 19.000 -0.001 0.000 0.815 5 A HN 0.531 nan 8.150 nan 0.000 0.449 6 S N -0.323 115.459 115.700 0.136 0.000 2.556 6 S HA 0.186 4.654 4.470 -0.002 0.000 0.216 6 S C 0.875 175.576 174.600 0.169 0.000 0.970 6 S CA 0.400 58.687 58.200 0.145 0.000 0.912 6 S CB -0.751 62.498 63.200 0.082 0.000 0.790 6 S HN 0.827 nan 8.310 nan 0.000 0.504 7 S N 1.351 117.182 115.700 0.218 0.000 2.579 7 S HA 0.280 4.749 4.470 -0.002 0.000 0.275 7 S C 1.096 175.844 174.600 0.247 0.000 1.345 7 S CA -0.174 58.164 58.200 0.230 0.000 1.031 7 S CB 0.876 64.257 63.200 0.301 0.000 0.892 7 S HN 0.221 nan 8.310 nan 0.000 0.529 8 S N 2.277 118.083 115.700 0.176 0.000 2.370 8 S HA -0.111 4.358 4.470 -0.002 0.000 0.226 8 S C 2.190 176.887 174.600 0.162 0.000 1.033 8 S CA 1.514 59.794 58.200 0.134 0.000 1.011 8 S CB -0.727 62.519 63.200 0.078 0.000 0.852 8 S HN 0.772 nan 8.310 nan 0.000 0.457 9 S N 0.230 116.057 115.700 0.211 0.000 2.359 9 S HA -0.107 4.361 4.470 -0.002 0.000 0.224 9 S C 1.359 176.124 174.600 0.275 0.000 1.035 9 S CA 0.901 59.222 58.200 0.202 0.000 1.018 9 S CB -0.366 62.963 63.200 0.216 0.000 0.876 9 S HN 0.689 nan 8.310 nan 0.000 0.448 10 W N 2.052 123.485 121.300 0.222 0.000 2.388 10 W HA -0.135 4.524 4.660 -0.002 0.000 0.294 10 W C 2.056 178.705 176.519 0.217 0.000 1.212 10 W CA 1.366 58.876 57.345 0.275 0.000 1.271 10 W CB -0.520 29.153 29.460 0.355 0.000 1.126 10 W HN 0.285 nan 8.180 nan 0.000 0.535 11 T N 0.256 114.957 114.554 0.246 0.000 2.746 11 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 11 T C 1.893 176.585 174.700 -0.013 0.000 1.039 11 T CA 1.981 64.135 62.100 0.091 0.000 1.142 11 T CB -0.507 68.425 68.868 0.107 0.000 0.866 11 T HN 0.014 nan 8.240 nan 0.000 0.444 12 S N 0.889 116.604 115.700 0.025 0.000 2.382 12 S HA -0.022 4.447 4.470 -0.002 0.000 0.228 12 S C 1.603 176.175 174.600 -0.047 0.000 1.027 12 S CA 0.688 58.885 58.200 -0.006 0.000 0.991 12 S CB -0.414 62.803 63.200 0.029 0.000 0.823 12 S HN 0.516 nan 8.310 nan 0.000 0.469 13 F N 2.540 122.335 119.950 -0.258 0.000 2.113 13 F HA 0.022 4.548 4.527 -0.002 0.000 0.297 13 F C 1.714 177.234 175.800 -0.467 0.000 1.103 13 F CA 1.095 58.853 58.000 -0.404 0.000 1.248 13 F CB -0.597 38.014 39.000 -0.647 0.000 0.999 13 F HN 0.081 nan 8.300 nan 0.000 0.475 14 L N 0.167 120.962 121.223 -0.714 0.000 2.083 14 L HA -0.226 4.113 4.340 -0.002 0.000 0.209 14 L C 2.409 178.981 176.870 -0.496 0.000 1.083 14 L CA 1.507 55.918 54.840 -0.715 0.000 0.752 14 L CB -0.731 41.073 42.059 -0.425 0.000 0.899 14 L HN 0.108 nan 8.230 nan 0.000 0.433 15 K N -0.087 120.121 120.400 -0.320 0.000 2.211 15 K HA -0.109 4.210 4.320 -0.002 0.000 0.203 15 K C 2.307 178.764 176.600 -0.238 0.000 1.050 15 K CA 1.503 57.657 56.287 -0.221 0.000 0.945 15 K CB -0.093 32.330 32.500 -0.127 0.000 0.732 15 K HN 0.366 nan 8.250 nan 0.000 0.451 16 S N 0.903 116.434 115.700 -0.282 0.000 2.453 16 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 16 S C 1.915 176.333 174.600 -0.303 0.000 1.005 16 S CA 0.571 58.638 58.200 -0.222 0.000 0.949 16 S CB -0.417 62.696 63.200 -0.146 0.000 0.774 16 S HN 0.188 nan 8.310 nan 0.000 0.510 17 I N 2.119 122.360 120.570 -0.548 0.000 2.315 17 I HA -0.113 4.056 4.170 -0.002 0.000 0.248 17 I C 3.041 178.918 176.117 -0.400 0.000 1.117 17 I CA 0.955 61.827 61.300 -0.713 0.000 1.404 17 I CB -0.697 36.614 38.000 -1.147 0.000 1.071 17 I HN 0.418 nan 8.210 nan 0.000 0.419 18 A N 0.711 123.359 122.820 -0.287 0.000 1.986 18 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 18 A C 2.162 179.702 177.584 -0.073 0.000 1.171 18 A CA 2.238 54.183 52.037 -0.154 0.000 0.640 18 A CB -0.613 18.311 19.000 -0.126 0.000 0.811 18 A HN 0.540 nan 8.150 nan 0.000 0.451 19 S N -1.726 113.935 115.700 -0.065 0.000 2.574 19 S HA 0.349 4.818 4.470 -0.002 0.000 0.242 19 S C 0.077 174.698 174.600 0.035 0.000 0.982 19 S CA -0.688 57.501 58.200 -0.017 0.000 0.977 19 S CB -0.630 62.551 63.200 -0.031 0.000 0.814 19 S HN 0.325 nan 8.310 nan 0.000 0.464 20 F N 4.961 124.841 119.950 -0.116 0.000 2.623 20 F HA 0.132 4.658 4.527 -0.002 0.000 0.383 20 F C 0.954 176.757 175.800 0.006 0.000 1.077 20 F CA -0.511 57.457 58.000 -0.053 0.000 1.268 20 F CB 0.318 39.309 39.000 -0.015 0.000 1.053 20 F HN 0.363 nan 8.300 nan 0.000 0.571 21 N N 2.905 121.277 118.700 -0.546 0.000 2.280 21 N HA 0.252 4.991 4.740 -0.002 0.000 0.192 21 N C 1.112 176.184 175.510 -0.731 0.000 1.109 21 N CA 0.456 53.215 53.050 -0.485 0.000 0.855 21 N CB 0.592 38.931 38.487 -0.246 0.000 0.974 21 N HN 0.884 nan 8.380 nan 0.000 0.482 22 G N -0.416 107.382 108.800 -1.670 0.000 2.232 22 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.226 22 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.226 22 G C -0.586 174.003 174.900 -0.518 0.000 0.996 22 G CA 0.081 44.572 45.100 -1.014 0.000 0.626 22 G HN 0.534 nan 8.290 nan 0.000 0.509 23 D N 1.288 121.422 120.400 -0.444 0.000 2.456 23 D HA 0.501 5.140 4.640 -0.002 0.000 0.219 23 D C 1.907 178.371 176.300 0.274 0.000 1.126 23 D CA -0.533 53.441 54.000 -0.043 0.000 0.890 23 D CB 0.270 41.042 40.800 -0.046 0.000 1.025 23 D HN 0.199 nan 8.370 nan 0.000 0.511 24 L N 2.441 123.909 121.223 0.408 0.000 2.129 24 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 24 L C 2.317 179.334 176.870 0.245 0.000 1.087 24 L CA 1.411 56.500 54.840 0.414 0.000 0.757 24 L CB -0.477 41.704 42.059 0.203 0.000 0.896 24 L HN 0.410 nan 8.230 nan 0.000 0.434 25 S N -1.327 114.459 115.700 0.142 0.000 2.507 25 S HA -0.113 4.356 4.470 -0.002 0.000 0.235 25 S C 1.903 176.565 174.600 0.104 0.000 0.988 25 S CA 0.841 59.092 58.200 0.086 0.000 0.944 25 S CB -0.387 62.840 63.200 0.045 0.000 0.762 25 S HN 0.544 nan 8.310 nan 0.000 0.526 26 S N 0.814 116.604 115.700 0.150 0.000 2.558 26 S HA 0.293 4.762 4.470 -0.002 0.000 0.217 26 S C 0.524 175.219 174.600 0.159 0.000 0.975 26 S CA -0.576 57.702 58.200 0.130 0.000 0.912 26 S CB -0.711 62.553 63.200 0.107 0.000 0.776 26 S HN 0.510 nan 8.310 nan 0.000 0.526 27 L N 3.700 125.053 121.223 0.217 0.000 2.534 27 L HA 0.121 4.460 4.340 -0.002 0.000 0.271 27 L C 0.748 177.736 176.870 0.197 0.000 1.178 27 L CA -0.341 54.656 54.840 0.261 0.000 0.907 27 L CB 0.402 42.689 42.059 0.380 0.000 1.164 27 L HN 0.380 nan 8.230 nan 0.000 0.482 28 S N 2.529 118.356 115.700 0.212 0.000 4.117 28 S HA 0.350 4.819 4.470 -0.002 0.000 0.191 28 S C 0.421 175.041 174.600 0.034 0.000 1.308 28 S CA -0.817 57.458 58.200 0.124 0.000 0.906 28 S CB -0.028 63.245 63.200 0.120 0.000 1.565 28 S HN 0.609 nan 8.310 nan 0.000 0.439 29 A N 3.353 126.040 122.820 -0.223 0.000 2.409 29 A HA 0.603 4.922 4.320 -0.002 0.000 0.262 29 A C -2.175 175.134 177.584 -0.458 0.000 1.113 29 A CA -1.559 50.063 52.037 -0.692 0.000 0.790 29 A CB -0.210 18.432 19.000 -0.597 0.000 1.046 29 A HN 0.529 nan 8.150 nan 0.000 0.496 30 P HA 0.197 nan 4.420 nan 0.000 0.272 30 P C -2.012 174.992 177.300 -0.494 0.000 1.223 30 P CA -1.209 61.597 63.100 -0.490 0.000 0.784 30 P CB 0.190 31.361 31.700 -0.880 0.000 0.923 31 P HA -0.189 nan 4.420 nan 0.000 0.217 31 P C 1.034 178.256 177.300 -0.129 0.000 1.148 31 P CA 1.296 64.307 63.100 -0.149 0.000 0.828 31 P CB -0.513 31.190 31.700 0.004 0.000 0.783 32 F N -2.278 117.605 119.950 -0.113 0.000 2.546 32 F HA 0.059 4.585 4.527 -0.001 0.000 0.298 32 F C 1.459 177.114 175.800 -0.242 0.000 1.120 32 F CA 0.579 58.456 58.000 -0.205 0.000 1.456 32 F CB -1.216 37.533 39.000 -0.418 0.000 1.088 32 F HN -0.176 nan 8.300 nan 0.000 0.572 33 I N 0.722 121.141 120.570 -0.252 0.000 3.974 33 I HA 0.307 4.476 4.170 -0.002 0.000 0.334 33 I C -0.280 175.776 176.117 -0.101 0.000 1.437 33 I CA -0.502 60.740 61.300 -0.097 0.000 1.113 33 I CB -0.174 37.756 38.000 -0.116 0.000 1.063 33 I HN -0.033 nan 8.210 nan 0.000 0.400 34 L N 0.209 121.364 121.223 -0.115 0.000 2.307 34 L HA 0.409 4.747 4.340 -0.002 0.000 0.282 34 L C 0.399 177.234 176.870 -0.058 0.000 1.051 34 L CA -0.393 54.384 54.840 -0.106 0.000 0.804 34 L CB 1.421 43.399 42.059 -0.135 0.000 1.197 34 L HN 0.044 nan 8.230 nan 0.000 0.431 35 S N 3.417 119.079 115.700 -0.063 0.000 2.525 35 S HA 0.505 4.974 4.470 -0.002 0.000 0.290 35 S C -1.861 172.685 174.600 -0.089 0.000 1.152 35 S CA -1.400 56.775 58.200 -0.043 0.000 1.072 35 S CB 1.508 64.706 63.200 -0.004 0.000 1.027 35 S HN 0.478 nan 8.310 nan 0.000 0.500 36 P HA 0.288 nan 4.420 nan 0.000 0.257 36 P C -0.439 176.793 177.300 -0.114 0.000 1.325 36 P CA 0.081 63.126 63.100 -0.092 0.000 0.850 36 P CB -0.184 31.487 31.700 -0.048 0.000 1.324 37 I N -0.266 120.238 120.570 -0.110 0.000 2.377 37 I HA 0.245 4.414 4.170 -0.002 0.000 0.293 37 I C 0.777 176.789 176.117 -0.174 0.000 0.987 37 I CA -0.850 60.386 61.300 -0.106 0.000 1.185 37 I CB 1.830 39.824 38.000 -0.009 0.000 1.341 37 I HN -0.146 nan 8.210 nan 0.000 0.455 38 S N 4.699 120.244 115.700 -0.259 0.000 2.601 38 S HA 0.357 4.826 4.470 -0.002 0.000 0.271 38 S C 1.060 175.518 174.600 -0.238 0.000 1.305 38 S CA -0.545 57.453 58.200 -0.335 0.000 1.022 38 S CB 0.870 63.885 63.200 -0.308 0.000 0.940 38 S HN 0.608 nan 8.310 nan 0.000 0.525 39 L N 3.070 124.080 121.223 -0.355 0.000 2.353 39 L HA -0.069 4.270 4.340 -0.002 0.000 0.220 39 L C 2.682 179.416 176.870 -0.227 0.000 1.133 39 L CA 1.455 55.982 54.840 -0.523 0.000 0.798 39 L CB -0.819 40.930 42.059 -0.515 0.000 0.922 39 L HN 0.933 nan 8.230 nan 0.000 0.445 40 T N -4.133 110.330 114.554 -0.151 0.000 2.962 40 T HA -0.161 4.188 4.350 -0.002 0.000 0.270 40 T C 1.503 176.150 174.700 -0.089 0.000 1.088 40 T CA 0.882 62.945 62.100 -0.062 0.000 1.127 40 T CB -0.161 68.696 68.868 -0.017 0.000 0.883 40 T HN 0.407 nan 8.240 nan 0.000 0.493 41 E N 0.001 120.024 120.200 -0.296 0.000 2.285 41 E HA 0.045 4.394 4.350 -0.002 0.000 0.194 41 E C 1.297 177.693 176.600 -0.339 0.000 0.997 41 E CA 0.367 56.388 56.400 -0.631 0.000 0.845 41 E CB -0.203 28.983 29.700 -0.858 0.000 0.782 41 E HN 0.508 nan 8.360 nan 0.000 0.491 42 F N 1.210 120.886 119.950 -0.458 0.000 2.408 42 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 42 F C 2.379 177.932 175.800 -0.413 0.000 1.090 42 F CA 0.682 58.374 58.000 -0.513 0.000 1.427 42 F CB -0.430 38.497 39.000 -0.121 0.000 1.070 42 F HN -0.100 nan 8.300 nan 0.000 0.549 43 S N -0.168 115.475 115.700 -0.095 0.000 2.419 43 S HA -0.242 4.227 4.470 -0.002 0.000 0.233 43 S C 2.066 176.661 174.600 -0.009 0.000 1.016 43 S CA 1.187 59.288 58.200 -0.164 0.000 0.974 43 S CB -0.531 62.615 63.200 -0.090 0.000 0.786 43 S HN 0.656 nan 8.310 nan 0.000 0.492 44 Q N -0.011 119.751 119.800 -0.063 0.000 2.291 44 Q HA -0.133 4.206 4.340 -0.002 0.000 0.205 44 Q C 0.915 176.999 176.000 0.140 0.000 0.970 44 Q CA 1.221 57.087 55.803 0.105 0.000 0.876 44 Q CB -0.597 28.158 28.738 0.029 0.000 0.935 44 Q HN 0.546 nan 8.270 nan 0.000 0.455 45 Y N -0.859 119.422 120.300 -0.031 0.000 2.639 45 Y HA -0.063 4.486 4.550 -0.002 0.000 0.297 45 Y C 0.816 176.547 175.900 -0.281 0.000 1.151 45 Y CA -0.062 57.904 58.100 -0.224 0.000 1.335 45 Y CB -0.533 37.648 38.460 -0.464 0.000 0.994 45 Y HN 0.227 nan 8.280 nan 0.000 0.548 46 W N -0.745 120.549 121.300 -0.010 0.000 3.047 46 W HA 0.341 5.000 4.660 -0.002 0.000 0.250 46 W C 1.183 177.741 176.519 0.066 0.000 1.314 46 W CA 0.915 58.277 57.345 0.028 0.000 1.540 46 W CB 0.296 29.814 29.460 0.097 0.000 1.127 46 W HN -0.091 nan 8.180 nan 0.000 0.679 47 A N -0.422 122.400 122.820 0.004 0.000 2.758 47 A HA 0.210 4.529 4.320 -0.002 0.000 0.223 47 A C 0.631 177.822 177.584 -0.656 0.000 0.877 47 A CA -0.391 51.383 52.037 -0.438 0.000 1.152 47 A CB -0.335 17.928 19.000 -1.228 0.000 1.239 47 A HN 0.174 nan 8.150 nan 0.000 0.470 48 E N 0.024 120.083 120.200 -0.235 0.000 2.512 48 E HA -0.017 4.332 4.350 -0.002 0.000 0.195 48 E C -0.644 175.657 176.600 -0.498 0.000 1.083 48 E CA 0.440 56.706 56.400 -0.224 0.000 0.873 48 E CB -0.123 29.522 29.700 -0.093 0.000 0.897 48 E HN 0.799 nan 8.360 nan 0.000 0.514 49 H N -0.880 118.129 119.070 -0.101 0.000 2.448 49 H HA 0.130 4.685 4.556 -0.002 0.000 0.237 49 H C -2.008 173.295 175.328 -0.042 0.000 1.391 49 H CA -1.847 54.194 56.048 -0.012 0.000 1.477 49 H CB 1.084 30.879 29.762 0.056 0.000 1.520 49 H HN 0.006 nan 8.280 nan 0.000 0.502 50 P HA -0.309 nan 4.420 nan 0.000 0.218 50 P C 1.798 179.033 177.300 -0.109 0.000 1.154 50 P CA 1.482 64.522 63.100 -0.101 0.000 0.872 50 P CB 0.447 32.177 31.700 0.050 0.000 0.790 51 E N 0.122 120.348 120.200 0.043 0.000 2.150 51 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 51 E C 1.919 178.503 176.600 -0.027 0.000 0.985 51 E CA 1.293 57.677 56.400 -0.026 0.000 0.814 51 E CB -1.278 28.539 29.700 0.195 0.000 0.752 51 E HN 0.286 nan 8.360 nan 0.000 0.466 52 L N -0.479 120.791 121.223 0.078 0.000 2.179 52 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 52 L C 2.599 179.511 176.870 0.069 0.000 1.096 52 L CA 0.772 55.677 54.840 0.108 0.000 0.779 52 L CB -0.477 41.685 42.059 0.173 0.000 0.922 52 L HN 0.009 nan 8.230 nan 0.000 0.443 53 F N 1.035 120.894 119.950 -0.152 0.000 2.134 53 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 53 F C 1.984 177.477 175.800 -0.512 0.000 1.097 53 F CA 1.549 59.247 58.000 -0.504 0.000 1.264 53 F CB -0.052 38.693 39.000 -0.424 0.000 1.001 53 F HN -0.112 nan 8.300 nan 0.000 0.479 54 L N -0.490 120.454 121.223 -0.464 0.000 2.477 54 L HA 0.019 4.358 4.340 -0.002 0.000 0.220 54 L C 2.132 178.688 176.870 -0.522 0.000 1.106 54 L CA 0.536 54.997 54.840 -0.632 0.000 0.851 54 L CB -0.610 41.061 42.059 -0.646 0.000 0.994 54 L HN 0.057 nan 8.230 nan 0.000 0.462 55 E N 1.655 121.721 120.200 -0.222 0.000 2.114 55 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 55 E C -0.664 175.862 176.600 -0.124 0.000 1.008 55 E CA 1.957 58.366 56.400 0.015 0.000 0.810 55 E CB -1.068 28.667 29.700 0.059 0.000 0.739 55 E HN 0.237 nan 8.360 nan 0.000 0.456 56 P HA -0.151 nan 4.420 nan 0.000 0.219 56 P C 1.322 178.440 177.300 -0.304 0.000 1.146 56 P CA 2.061 65.011 63.100 -0.249 0.000 0.808 56 P CB -0.242 31.262 31.700 -0.327 0.000 0.779 57 S N -2.028 113.369 115.700 -0.505 0.000 2.481 57 S HA -0.068 4.401 4.470 -0.002 0.000 0.231 57 S C 1.256 175.537 174.600 -0.532 0.000 0.996 57 S CA 0.712 58.575 58.200 -0.562 0.000 0.942 57 S CB -1.326 61.422 63.200 -0.753 0.000 0.768 57 S HN 0.007 nan 8.310 nan 0.000 0.520 58 F N 1.515 121.350 119.950 -0.191 0.000 2.693 58 F HA 0.517 5.043 4.527 -0.002 0.000 0.303 58 F C 0.473 176.017 175.800 -0.428 0.000 1.097 58 F CA -1.115 56.746 58.000 -0.232 0.000 1.330 58 F CB -0.192 38.702 39.000 -0.177 0.000 1.067 58 F HN 0.139 nan 8.300 nan 0.000 0.565 59 I N 1.863 122.315 120.570 -0.198 0.000 2.312 59 I HA 0.239 4.408 4.170 -0.002 0.000 0.290 59 I C -0.492 175.602 176.117 -0.038 0.000 1.008 59 I CA -0.579 60.619 61.300 -0.169 0.000 1.226 59 I CB 0.805 38.771 38.000 -0.058 0.000 1.371 59 I HN 0.102 nan 8.210 nan 0.000 0.468 60 N N 2.830 121.550 118.700 0.034 0.000 2.761 60 N HA 0.320 5.059 4.740 -0.002 0.000 0.283 60 N C -0.055 175.555 175.510 0.166 0.000 1.377 60 N CA -0.796 52.294 53.050 0.066 0.000 0.791 60 N CB 0.575 39.091 38.487 0.048 0.000 1.540 60 N HN 0.203 nan 8.380 nan 0.000 0.539 61 D N -0.850 119.626 120.400 0.126 0.000 2.265 61 D HA -0.099 4.540 4.640 -0.002 0.000 0.208 61 D C -0.024 176.447 176.300 0.285 0.000 0.977 61 D CA 1.187 55.299 54.000 0.187 0.000 0.871 61 D CB -0.149 40.704 40.800 0.088 0.000 0.925 61 D HN 0.536 nan 8.370 nan 0.000 0.485 62 D N -0.231 120.282 120.400 0.187 0.000 2.349 62 D HA 0.002 4.641 4.640 -0.002 0.000 0.214 62 D C 0.873 177.241 176.300 0.113 0.000 1.063 62 D CA 0.225 54.306 54.000 0.136 0.000 0.847 62 D CB 0.313 41.168 40.800 0.092 0.000 0.933 62 D HN 0.321 nan 8.370 nan 0.000 0.513 63 N N -0.637 118.157 118.700 0.157 0.000 1.986 63 N HA -0.126 4.612 4.740 -0.002 0.000 0.227 63 N C 1.356 176.980 175.510 0.190 0.000 1.387 63 N CA -0.312 52.827 53.050 0.147 0.000 0.810 63 N CB -0.848 37.771 38.487 0.220 0.000 1.140 63 N HN 0.167 nan 8.380 nan 0.000 0.504 64 Y N 1.622 122.003 120.300 0.136 0.000 2.193 64 Y HA 0.008 4.557 4.550 -0.002 0.000 0.285 64 Y C 1.461 177.452 175.900 0.152 0.000 1.166 64 Y CA 1.338 59.522 58.100 0.140 0.000 1.181 64 Y CB -0.423 38.089 38.460 0.086 0.000 0.976 64 Y HN -0.064 nan 8.280 nan 0.000 0.520 65 K N 0.531 120.615 120.400 -0.527 0.000 2.362 65 K HA -0.086 4.233 4.320 -0.002 0.000 0.200 65 K C 1.209 177.753 176.600 -0.093 0.000 1.046 65 K CA 1.387 57.495 56.287 -0.299 0.000 0.952 65 K CB -0.126 32.125 32.500 -0.414 0.000 0.753 65 K HN 0.602 nan 8.250 nan 0.000 0.466 66 E N -0.199 119.970 120.200 -0.050 0.000 2.479 66 E HA 0.011 4.360 4.350 -0.002 0.000 0.193 66 E C 0.180 176.663 176.600 -0.194 0.000 1.049 66 E CA 0.220 56.565 56.400 -0.091 0.000 0.870 66 E CB 0.337 29.982 29.700 -0.091 0.000 0.944 66 E HN 0.321 nan 8.360 nan 0.000 0.492 67 H N -0.300 118.790 119.070 0.033 0.000 2.534 67 H HA 0.273 4.828 4.556 -0.002 0.000 0.250 67 H C -0.959 174.411 175.328 0.070 0.000 1.256 67 H CA -0.212 55.873 56.048 0.062 0.000 1.000 67 H CB 0.530 30.350 29.762 0.097 0.000 1.801 67 H HN 0.017 nan 8.280 nan 0.000 0.569 68 C N 2.304 121.669 119.300 0.109 0.000 3.384 68 C HA 0.183 4.642 4.460 -0.002 0.000 0.294 68 C C 1.671 176.698 174.990 0.062 0.000 1.062 68 C CA -0.463 58.615 59.018 0.100 0.000 1.325 68 C CB -1.208 26.612 27.740 0.133 0.000 1.793 68 C HN 0.636 nan 8.230 nan 0.000 0.563 69 L N 2.389 123.635 121.223 0.039 0.000 2.043 69 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 69 L C 2.262 179.164 176.870 0.052 0.000 1.075 69 L CA 1.872 56.728 54.840 0.027 0.000 0.752 69 L CB -0.341 41.723 42.059 0.007 0.000 0.891 69 L HN 0.774 nan 8.230 nan 0.000 0.432 70 I N -3.406 117.211 120.570 0.079 0.000 3.291 70 I HA 0.086 4.255 4.170 -0.002 0.000 0.279 70 I C 0.079 176.275 176.117 0.131 0.000 1.294 70 I CA 0.688 62.058 61.300 0.117 0.000 1.428 70 I CB -0.173 37.938 38.000 0.184 0.000 1.070 70 I HN 0.060 nan 8.210 nan 0.000 0.478 71 D N -0.036 120.436 120.400 0.120 0.000 2.474 71 D HA 0.261 4.900 4.640 -0.002 0.000 0.234 71 D C -2.333 174.040 176.300 0.122 0.000 1.323 71 D CA -1.303 52.788 54.000 0.152 0.000 0.915 71 D CB 1.159 42.117 40.800 0.263 0.000 1.487 71 D HN -0.173 nan 8.370 nan 0.000 0.524 72 P HA -0.005 nan 4.420 nan 0.000 0.231 72 P C 0.199 177.525 177.300 0.044 0.000 1.158 72 P CA 0.821 63.946 63.100 0.042 0.000 0.763 72 P CB 0.311 32.022 31.700 0.019 0.000 0.805 73 E N -0.958 119.293 120.200 0.085 0.000 2.496 73 E HA 0.098 4.447 4.350 -0.002 0.000 0.200 73 E C -0.074 176.620 176.600 0.157 0.000 1.016 73 E CA -0.409 56.047 56.400 0.093 0.000 0.962 73 E CB 0.365 30.110 29.700 0.075 0.000 1.071 73 E HN -0.020 nan 8.360 nan 0.000 0.457 74 V N 1.928 121.968 119.914 0.209 0.000 2.720 74 V HA -0.132 3.987 4.120 -0.002 0.000 0.307 74 V C 1.542 177.828 176.094 0.320 0.000 1.071 74 V CA 0.715 63.191 62.300 0.293 0.000 1.199 74 V CB 1.238 33.244 31.823 0.305 0.000 0.900 74 V HN 0.266 nan 8.190 nan 0.000 0.494 75 E N 4.311 124.660 120.200 0.247 0.000 2.204 75 E HA -0.048 4.301 4.350 -0.002 0.000 0.195 75 E C 0.630 177.310 176.600 0.133 0.000 0.990 75 E CA 1.225 57.734 56.400 0.182 0.000 0.821 75 E CB 0.037 29.804 29.700 0.112 0.000 0.750 75 E HN 1.009 nan 8.360 nan 0.000 0.477 76 S N -3.020 112.707 115.700 0.045 0.000 2.587 76 S HA 0.356 4.825 4.470 -0.002 0.000 0.269 76 S C -2.442 171.853 174.600 -0.509 0.000 1.154 76 S CA -0.776 57.222 58.200 -0.336 0.000 0.824 76 S CB 1.655 64.751 63.200 -0.174 0.000 1.118 76 S HN -0.127 nan 8.310 nan 0.000 0.462 77 P HA 0.009 nan 4.420 nan 0.000 0.219 77 P C 0.848 178.078 177.300 -0.116 0.000 1.150 77 P CA 1.246 64.099 63.100 -0.412 0.000 0.814 77 P CB 0.021 31.498 31.700 -0.371 0.000 0.787 78 E N 0.031 120.165 120.200 -0.110 0.000 2.077 78 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 78 E C 1.998 178.630 176.600 0.054 0.000 0.989 78 E CA 0.774 57.168 56.400 -0.010 0.000 0.800 78 E CB -1.201 28.486 29.700 -0.022 0.000 0.746 78 E HN 0.114 nan 8.360 nan 0.000 0.452 79 L N 0.250 121.500 121.223 0.046 0.000 2.109 79 L HA 0.025 4.363 4.340 -0.002 0.000 0.207 79 L C 2.004 178.938 176.870 0.107 0.000 1.086 79 L CA 1.809 56.713 54.840 0.107 0.000 0.760 79 L CB -0.825 41.323 42.059 0.148 0.000 0.910 79 L HN 0.114 nan 8.230 nan 0.000 0.437 80 A N -0.522 122.365 122.820 0.112 0.000 1.902 80 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 80 A C 2.428 180.072 177.584 0.099 0.000 1.181 80 A CA 1.654 53.773 52.037 0.136 0.000 0.623 80 A CB -0.497 18.641 19.000 0.230 0.000 0.818 80 A HN 0.469 nan 8.150 nan 0.000 0.443 81 R N -1.808 118.742 120.500 0.084 0.000 2.115 81 R HA -0.092 4.247 4.340 -0.002 0.000 0.230 81 R C 2.149 178.482 176.300 0.056 0.000 1.111 81 R CA 1.539 57.671 56.100 0.054 0.000 0.976 81 R CB -0.346 29.997 30.300 0.073 0.000 0.870 81 R HN 0.577 nan 8.270 nan 0.000 0.445 82 M N 0.874 120.559 119.600 0.142 0.000 2.175 82 M HA -0.087 4.392 4.480 -0.002 0.000 0.264 82 M C 1.748 178.118 176.300 0.117 0.000 1.063 82 M CA 1.610 57.019 55.300 0.183 0.000 1.119 82 M CB -0.204 32.527 32.600 0.218 0.000 1.377 82 M HN 0.068 nan 8.290 nan 0.000 0.415 83 L N -0.355 120.921 121.223 0.088 0.000 2.046 83 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 83 L C 2.533 179.510 176.870 0.177 0.000 1.077 83 L CA 1.204 56.112 54.840 0.114 0.000 0.747 83 L CB -1.056 41.020 42.059 0.028 0.000 0.896 83 L HN 0.441 nan 8.230 nan 0.000 0.432 84 A N -0.585 122.289 122.820 0.091 0.000 1.898 84 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 84 A C 2.307 179.937 177.584 0.077 0.000 1.181 84 A CA 1.658 53.728 52.037 0.055 0.000 0.620 84 A CB -0.768 18.237 19.000 0.008 0.000 0.819 84 A HN 0.192 nan 8.150 nan 0.000 0.442 85 V N -0.299 119.622 119.914 0.013 0.000 2.427 85 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 85 V C 2.716 178.996 176.094 0.310 0.000 1.051 85 V CA 2.396 64.731 62.300 0.059 0.000 1.048 85 V CB -1.104 30.505 31.823 -0.355 0.000 0.666 85 V HN 0.603 nan 8.190 nan 0.000 0.456 86 T N -0.576 114.128 114.554 0.249 0.000 2.821 86 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 86 T C 1.959 176.865 174.700 0.344 0.000 1.046 86 T CA 1.737 64.022 62.100 0.309 0.000 1.139 86 T CB -0.156 68.867 68.868 0.257 0.000 0.871 86 T HN 0.447 nan 8.240 nan 0.000 0.454 87 K N -0.380 120.214 120.400 0.324 0.000 2.057 87 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 87 K C 2.172 178.698 176.600 -0.124 0.000 1.050 87 K CA 1.271 57.567 56.287 0.015 0.000 0.935 87 K CB -0.232 32.080 32.500 -0.314 0.000 0.715 87 K HN 0.479 nan 8.250 nan 0.000 0.439 88 W N 0.919 122.163 121.300 -0.092 0.000 2.355 88 W HA -0.250 4.409 4.660 -0.002 0.000 0.309 88 W C 1.666 178.177 176.519 -0.013 0.000 1.206 88 W CA 1.479 58.785 57.345 -0.064 0.000 1.284 88 W CB -0.751 28.725 29.460 0.026 0.000 1.145 88 W HN 0.120 nan 8.180 nan 0.000 0.502 89 F N 1.384 121.049 119.950 -0.475 0.000 2.095 89 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 89 F C 2.117 177.569 175.800 -0.579 0.000 1.104 89 F CA 2.180 59.722 58.000 -0.764 0.000 1.232 89 F CB -0.915 37.918 39.000 -0.279 0.000 0.987 89 F HN -0.161 nan 8.300 nan 0.000 0.475 90 I N 0.665 120.912 120.570 -0.538 0.000 2.264 90 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 90 I C 2.748 178.504 176.117 -0.601 0.000 1.111 90 I CA 1.804 62.747 61.300 -0.595 0.000 1.382 90 I CB -1.957 35.863 38.000 -0.301 0.000 1.060 90 I HN 0.380 nan 8.210 nan 0.000 0.418 91 S N 0.176 115.446 115.700 -0.717 0.000 2.447 91 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 91 S C 1.955 176.367 174.600 -0.314 0.000 1.006 91 S CA 1.445 59.291 58.200 -0.590 0.000 0.957 91 S CB -0.963 61.846 63.200 -0.653 0.000 0.773 91 S HN 0.625 nan 8.310 nan 0.000 0.507 92 T N 0.390 114.587 114.554 -0.595 0.000 3.023 92 T HA 0.206 4.555 4.350 -0.002 0.000 0.266 92 T C 1.774 176.088 174.700 -0.643 0.000 1.093 92 T CA 0.553 62.287 62.100 -0.610 0.000 1.129 92 T CB -0.699 67.618 68.868 -0.918 0.000 0.899 92 T HN 0.406 nan 8.240 nan 0.000 0.491 93 L N 0.649 121.480 121.223 -0.654 0.000 2.042 93 L HA -0.059 4.280 4.340 -0.002 0.000 0.210 93 L C 2.997 179.699 176.870 -0.280 0.000 1.076 93 L CA 1.813 56.281 54.840 -0.619 0.000 0.749 93 L CB -0.626 40.979 42.059 -0.756 0.000 0.893 93 L HN 0.278 nan 8.230 nan 0.000 0.432 94 K N -0.004 120.416 120.400 0.034 0.000 2.097 94 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 94 K C 2.263 178.772 176.600 -0.150 0.000 1.049 94 K CA 1.593 57.964 56.287 0.140 0.000 0.933 94 K CB 0.067 32.669 32.500 0.170 0.000 0.717 94 K HN 0.139 nan 8.250 nan 0.000 0.442 95 S N 0.960 116.486 115.700 -0.290 0.000 2.348 95 S HA -0.134 4.335 4.470 -0.002 0.000 0.221 95 S C 1.865 175.748 174.600 -1.195 0.000 1.033 95 S CA 1.071 58.952 58.200 -0.532 0.000 1.010 95 S CB -0.193 62.826 63.200 -0.301 0.000 0.891 95 S HN 0.368 nan 8.310 nan 0.000 0.442 96 Q N -0.122 119.006 119.800 -1.120 0.000 2.061 96 Q HA -0.100 4.238 4.340 -0.002 0.000 0.204 96 Q C 1.323 176.556 176.000 -1.279 0.000 0.984 96 Q CA 1.541 56.489 55.803 -1.425 0.000 0.846 96 Q CB -0.295 27.395 28.738 -1.746 0.000 0.902 96 Q HN 0.742 nan 8.270 nan 0.000 0.421 97 Y N -2.452 117.582 120.300 -0.445 0.000 2.481 97 Y HA 0.136 4.685 4.550 -0.002 0.000 0.247 97 Y C 1.731 177.591 175.900 -0.067 0.000 1.151 97 Y CA -0.426 57.542 58.100 -0.220 0.000 1.238 97 Y CB 0.636 38.965 38.460 -0.219 0.000 1.179 97 Y HN 0.077 nan 8.280 nan 0.000 0.524 98 C N -1.668 117.614 119.300 -0.029 0.000 3.559 98 C HA 0.152 4.611 4.460 -0.002 0.000 0.314 98 C C 2.360 177.297 174.990 -0.088 0.000 1.419 98 C CA 0.046 59.071 59.018 0.011 0.000 1.775 98 C CB -0.424 27.355 27.740 0.066 0.000 2.430 98 C HN 0.391 nan 8.230 nan 0.000 0.686 99 S N 2.008 117.564 115.700 -0.241 0.000 2.370 99 S HA -0.192 4.277 4.470 -0.002 0.000 0.226 99 S C 1.994 176.529 174.600 -0.108 0.000 1.033 99 S CA 1.647 59.720 58.200 -0.210 0.000 1.011 99 S CB -0.153 62.820 63.200 -0.379 0.000 0.852 99 S HN 0.565 nan 8.310 nan 0.000 0.457 100 R N 1.579 122.024 120.500 -0.091 0.000 2.115 100 R HA 0.124 4.463 4.340 -0.002 0.000 0.226 100 R C 1.911 178.218 176.300 0.012 0.000 1.100 100 R CA 1.038 57.129 56.100 -0.015 0.000 0.980 100 R CB -0.699 29.622 30.300 0.036 0.000 0.875 100 R HN 0.372 nan 8.270 nan 0.000 0.445 101 N N 0.431 119.142 118.700 0.017 0.000 2.104 101 N HA -0.153 4.586 4.740 -0.002 0.000 0.190 101 N C 1.286 176.798 175.510 0.004 0.000 1.024 101 N CA 1.515 54.581 53.050 0.026 0.000 0.853 101 N CB 0.025 38.528 38.487 0.027 0.000 1.008 101 N HN 0.374 nan 8.380 nan 0.000 0.424 102 E N -0.432 119.763 120.200 -0.009 0.000 2.046 102 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 102 E C 1.868 178.466 176.600 -0.003 0.000 0.982 102 E CA 1.408 57.803 56.400 -0.009 0.000 0.800 102 E CB -0.074 29.622 29.700 -0.007 0.000 0.756 102 E HN 0.440 nan 8.360 nan 0.000 0.449 103 S N 0.106 115.802 115.700 -0.007 0.000 2.478 103 S HA 0.070 4.539 4.470 -0.002 0.000 0.222 103 S C 1.802 176.405 174.600 0.004 0.000 1.008 103 S CA 0.291 58.488 58.200 -0.006 0.000 0.928 103 S CB 0.069 63.255 63.200 -0.023 0.000 0.781 103 S HN 0.131 nan 8.310 nan 0.000 0.518 104 L N -0.321 120.910 121.223 0.015 0.000 2.749 104 L HA 0.486 4.825 4.340 -0.002 0.000 0.242 104 L C 1.852 178.751 176.870 0.048 0.000 1.103 104 L CA 0.376 55.236 54.840 0.033 0.000 0.906 104 L CB 0.147 42.231 42.059 0.042 0.000 1.228 104 L HN 0.533 nan 8.230 nan 0.000 0.517 105 G N 0.653 109.474 108.800 0.035 0.000 2.238 105 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 105 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 105 G C 0.236 175.165 174.900 0.048 0.000 0.996 105 G CA 0.149 45.268 45.100 0.031 0.000 0.632 105 G HN 0.526 nan 8.290 nan 0.000 0.503 106 S N -1.232 114.514 115.700 0.076 0.000 2.663 106 S HA 0.563 5.032 4.470 -0.002 0.000 0.264 106 S C -1.033 173.637 174.600 0.117 0.000 1.112 106 S CA 0.162 58.426 58.200 0.107 0.000 0.823 106 S CB 1.767 65.048 63.200 0.135 0.000 1.111 106 S HN 1.021 nan 8.310 nan 0.000 0.476 107 E N 0.976 121.265 120.200 0.149 0.000 2.383 107 E HA 0.562 4.911 4.350 -0.002 0.000 0.264 107 E C -0.695 175.983 176.600 0.131 0.000 1.050 107 E CA 0.228 56.712 56.400 0.139 0.000 0.896 107 E CB 0.529 30.321 29.700 0.154 0.000 0.982 107 E HN 0.551 nan 8.360 nan 0.000 0.424 108 K N 2.237 122.703 120.400 0.111 0.000 2.439 108 K HA 0.298 4.617 4.320 -0.002 0.000 0.260 108 K C -0.848 175.782 176.600 0.050 0.000 1.032 108 K CA -1.147 55.188 56.287 0.079 0.000 0.882 108 K CB 1.501 34.035 32.500 0.057 0.000 1.420 108 K HN 0.314 nan 8.250 nan 0.000 0.455 109 K N 3.475 123.873 120.400 -0.003 0.000 2.378 109 K HA 0.141 4.460 4.320 -0.002 0.000 0.288 109 K C -2.176 174.381 176.600 -0.071 0.000 1.057 109 K CA -1.329 54.935 56.287 -0.038 0.000 0.971 109 K CB 0.445 32.897 32.500 -0.080 0.000 0.975 109 K HN 0.224 nan 8.250 nan 0.000 0.475 110 P HA 0.059 nan 4.420 nan 0.000 0.276 110 P C -0.439 176.717 177.300 -0.240 0.000 1.252 110 P CA -0.386 62.624 63.100 -0.149 0.000 0.802 110 P CB 0.809 32.367 31.700 -0.235 0.000 1.035 111 L N 1.555 122.565 121.223 -0.355 0.000 2.416 111 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 111 L C 1.409 178.033 176.870 -0.410 0.000 1.161 111 L CA -0.035 54.476 54.840 -0.548 0.000 0.845 111 L CB -0.336 41.092 42.059 -1.051 0.000 1.119 111 L HN 0.465 nan 8.230 nan 0.000 0.464 112 N N 4.555 123.104 118.700 -0.252 0.000 2.401 112 N HA 0.196 4.935 4.740 -0.002 0.000 0.255 112 N C -2.375 173.217 175.510 0.136 0.000 1.110 112 N CA -1.446 51.574 53.050 -0.050 0.000 0.949 112 N CB 0.923 39.441 38.487 0.051 0.000 1.110 112 N HN 0.280 nan 8.380 nan 0.000 0.490 113 P HA -0.017 nan 4.420 nan 0.000 0.267 113 P C -0.736 176.753 177.300 0.316 0.000 1.200 113 P CA 0.160 63.382 63.100 0.203 0.000 0.772 113 P CB 0.270 31.957 31.700 -0.022 0.000 0.855 114 F N 1.055 121.156 119.950 0.251 0.000 2.377 114 F HA 0.492 5.018 4.527 -0.002 0.000 0.328 114 F C 0.023 175.743 175.800 -0.133 0.000 1.094 114 F CA -1.788 56.172 58.000 -0.067 0.000 1.093 114 F CB -0.033 38.824 39.000 -0.240 0.000 1.214 114 F HN 0.059 nan 8.300 nan 0.000 0.518 115 L N 3.676 124.827 121.223 -0.121 0.000 2.513 115 L HA 0.398 4.737 4.340 -0.002 0.000 0.272 115 L C 0.965 177.590 176.870 -0.409 0.000 1.187 115 L CA 1.426 56.102 54.840 -0.274 0.000 0.895 115 L CB 0.181 42.009 42.059 -0.384 0.000 1.147 115 L HN 1.119 nan 8.230 nan 0.000 0.483 116 G N 2.562 111.211 108.800 -0.252 0.000 2.213 116 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.236 116 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.236 116 G C 0.365 175.256 174.900 -0.014 0.000 0.991 116 G CA 0.188 45.317 45.100 0.049 0.000 0.629 116 G HN 0.823 nan 8.290 nan 0.000 0.517 117 E N 0.656 120.577 120.200 -0.465 0.000 2.452 117 E HA 0.394 4.743 4.350 -0.002 0.000 0.261 117 E C 0.275 176.774 176.600 -0.168 0.000 0.987 117 E CA 0.136 56.122 56.400 -0.690 0.000 0.926 117 E CB 0.127 29.058 29.700 -1.282 0.000 0.934 117 E HN 0.456 nan 8.360 nan 0.000 0.452 118 L N 4.020 125.254 121.223 0.019 0.000 2.341 118 L HA 0.613 4.952 4.340 -0.002 0.000 0.267 118 L C -0.861 176.195 176.870 0.310 0.000 1.009 118 L CA -1.117 53.825 54.840 0.170 0.000 0.819 118 L CB 1.471 43.627 42.059 0.161 0.000 1.323 118 L HN 0.533 nan 8.230 nan 0.000 0.425 119 F N 2.894 122.943 119.950 0.165 0.000 2.730 119 F HA 0.625 5.151 4.527 -0.002 0.000 0.335 119 F C -0.931 174.929 175.800 0.102 0.000 1.212 119 F CA -0.796 57.270 58.000 0.111 0.000 1.016 119 F CB 1.501 40.533 39.000 0.053 0.000 1.290 119 F HN 0.150 nan 8.300 nan 0.000 0.495 120 V N 3.071 122.701 119.914 -0.472 0.000 2.914 120 V HA 1.127 5.245 4.120 -0.002 0.000 0.314 120 V C -0.463 175.252 176.094 -0.632 0.000 1.084 120 V CA -0.071 61.960 62.300 -0.449 0.000 0.963 120 V CB 1.248 32.971 31.823 -0.166 0.000 1.025 120 V HN 1.283 nan 8.190 nan 0.000 0.432 121 G N 2.087 110.565 108.800 -0.536 0.000 2.428 121 G HA2 0.700 4.659 3.960 -0.002 0.000 0.304 121 G HA3 0.700 4.659 3.960 -0.002 0.000 0.304 121 G C -1.572 173.064 174.900 -0.440 0.000 1.303 121 G CA -0.412 44.392 45.100 -0.494 0.000 0.825 121 G HN 1.392 nan 8.290 nan 0.000 0.484 122 K N -1.166 118.974 120.400 -0.434 0.000 2.562 122 K HA 0.437 4.756 4.320 -0.002 0.000 0.267 122 K C -1.785 174.644 176.600 -0.286 0.000 0.938 122 K CA -1.070 55.039 56.287 -0.296 0.000 0.840 122 K CB 1.947 34.370 32.500 -0.127 0.000 1.390 122 K HN 0.492 nan 8.250 nan 0.000 0.428 123 W N 2.767 124.033 121.300 -0.057 0.000 2.291 123 W HA 0.208 4.867 4.660 -0.002 0.000 0.312 123 W C 0.413 176.956 176.519 0.041 0.000 1.061 123 W CA -0.274 57.073 57.345 0.004 0.000 1.296 123 W CB 1.416 30.883 29.460 0.013 0.000 1.223 123 W HN 0.862 nan 8.180 nan 0.000 0.421 124 E N 1.942 122.266 120.200 0.206 0.000 2.274 124 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 124 E C 0.440 177.165 176.600 0.208 0.000 0.996 124 E CA 0.389 56.887 56.400 0.164 0.000 0.840 124 E CB 0.078 29.836 29.700 0.097 0.000 0.772 124 E HN 0.387 nan 8.360 nan 0.000 0.491 125 N N 1.088 119.947 118.700 0.265 0.000 2.727 125 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 125 N C 0.279 175.883 175.510 0.158 0.000 1.048 125 N CA 0.872 54.098 53.050 0.293 0.000 0.714 125 N CB -0.828 37.925 38.487 0.443 0.000 0.959 125 N HN 0.343 nan 8.380 nan 0.000 0.544 126 K N 0.454 120.910 120.400 0.095 0.000 2.103 126 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 126 K C 1.232 177.792 176.600 -0.067 0.000 1.048 126 K CA 1.284 57.586 56.287 0.024 0.000 0.930 126 K CB 0.040 32.552 32.500 0.020 0.000 0.716 126 K HN 0.228 nan 8.250 nan 0.000 0.444 127 E N -0.180 119.934 120.200 -0.143 0.000 2.478 127 E HA -0.046 4.303 4.350 -0.002 0.000 0.198 127 E C -0.203 175.952 176.600 -0.742 0.000 1.046 127 E CA 0.750 56.912 56.400 -0.396 0.000 0.870 127 E CB 0.100 29.526 29.700 -0.456 0.000 0.818 127 E HN 0.295 nan 8.360 nan 0.000 0.527 128 H N -0.549 118.375 119.070 -0.243 0.000 2.607 128 H HA 0.121 4.676 4.556 -0.002 0.000 0.248 128 H C -1.919 173.267 175.328 -0.237 0.000 1.355 128 H CA -1.687 54.079 56.048 -0.469 0.000 1.524 128 H CB 1.124 30.090 29.762 -1.327 0.000 1.563 128 H HN 0.030 nan 8.280 nan 0.000 0.509 129 P HA -0.211 nan 4.420 nan 0.000 0.218 129 P C 1.336 178.706 177.300 0.116 0.000 1.146 129 P CA 1.200 64.325 63.100 0.042 0.000 0.813 129 P CB 0.462 32.170 31.700 0.013 0.000 0.778 130 E N -0.791 119.477 120.200 0.113 0.000 2.274 130 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 130 E C 1.701 178.595 176.600 0.490 0.000 0.996 130 E CA 0.781 57.319 56.400 0.230 0.000 0.840 130 E CB -0.955 28.825 29.700 0.133 0.000 0.772 130 E HN 0.153 nan 8.360 nan 0.000 0.491 131 F N 2.062 122.149 119.950 0.229 0.000 2.084 131 F HA 0.201 4.727 4.527 -0.002 0.000 0.296 131 F C 1.919 177.833 175.800 0.191 0.000 1.111 131 F CA 1.099 59.254 58.000 0.258 0.000 1.224 131 F CB -1.083 38.051 39.000 0.224 0.000 0.991 131 F HN 0.278 nan 8.300 nan 0.000 0.471 132 G N 0.017 109.044 108.800 0.378 0.000 2.757 132 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.638 132 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.638 132 G C -0.380 174.664 174.900 0.240 0.000 1.344 132 G CA -0.371 44.878 45.100 0.248 0.000 0.855 132 G HN 0.354 nan 8.290 nan 0.000 0.537 133 E N -0.429 119.881 120.200 0.183 0.000 2.338 133 E HA 0.507 4.856 4.350 -0.002 0.000 0.272 133 E C -0.157 176.529 176.600 0.142 0.000 1.029 133 E CA 0.091 56.589 56.400 0.163 0.000 0.872 133 E CB 0.459 30.233 29.700 0.122 0.000 1.015 133 E HN 0.453 nan 8.360 nan 0.000 0.417 134 T N 3.693 118.345 114.554 0.163 0.000 2.786 134 T HA 0.316 4.665 4.350 -0.002 0.000 0.283 134 T C -0.711 174.006 174.700 0.028 0.000 0.992 134 T CA -0.609 61.559 62.100 0.113 0.000 0.954 134 T CB 1.179 70.150 68.868 0.171 0.000 0.934 134 T HN 0.217 nan 8.240 nan 0.000 0.440 135 V N 4.524 124.226 119.914 -0.354 0.000 2.481 135 V HA 0.548 4.667 4.120 -0.002 0.000 0.286 135 V C -0.259 175.477 176.094 -0.596 0.000 1.042 135 V CA -0.865 61.076 62.300 -0.599 0.000 0.928 135 V CB 1.512 32.680 31.823 -1.091 0.000 0.986 135 V HN 0.679 nan 8.190 nan 0.000 0.462 136 L N 6.378 127.350 121.223 -0.419 0.000 2.333 136 L HA 0.678 5.017 4.340 -0.002 0.000 0.280 136 L C -1.007 175.648 176.870 -0.358 0.000 1.004 136 L CA 0.055 54.731 54.840 -0.273 0.000 0.820 136 L CB 1.281 43.234 42.059 -0.176 0.000 1.247 136 L HN 0.548 nan 8.230 nan 0.000 0.416 137 L N 4.515 125.592 121.223 -0.243 0.000 2.376 137 L HA 0.621 4.960 4.340 -0.002 0.000 0.275 137 L C -0.443 176.562 176.870 0.225 0.000 0.987 137 L CA -0.400 54.337 54.840 -0.171 0.000 0.828 137 L CB 1.917 43.701 42.059 -0.459 0.000 1.249 137 L HN 0.702 nan 8.230 nan 0.000 0.409 138 S N 2.839 118.748 115.700 0.350 0.000 2.557 138 S HA 0.530 4.999 4.470 -0.002 0.000 0.291 138 S C -1.218 173.604 174.600 0.371 0.000 1.116 138 S CA -0.488 57.933 58.200 0.368 0.000 0.992 138 S CB 1.769 65.168 63.200 0.332 0.000 1.028 138 S HN 0.709 nan 8.310 nan 0.000 0.484 139 E N 2.777 123.096 120.200 0.197 0.000 2.292 139 E HA 0.351 4.700 4.350 -0.002 0.000 0.272 139 E C -1.422 175.111 176.600 -0.112 0.000 0.881 139 E CA -0.674 55.781 56.400 0.091 0.000 0.754 139 E CB 1.425 31.263 29.700 0.231 0.000 1.201 139 E HN 0.452 nan 8.360 nan 0.000 0.425 140 Q N 3.295 123.021 119.800 -0.123 0.000 2.369 140 Q HA 0.156 4.495 4.340 -0.002 0.000 0.247 140 Q C 0.343 176.214 176.000 -0.215 0.000 1.083 140 Q CA 0.017 55.712 55.803 -0.180 0.000 0.905 140 Q CB 1.065 29.689 28.738 -0.191 0.000 1.305 140 Q HN 0.527 nan 8.270 nan 0.000 0.465 141 V N 0.521 120.195 119.914 -0.400 0.000 3.541 141 V HA 0.293 4.412 4.120 -0.002 0.000 0.267 141 V C 0.496 176.356 176.094 -0.390 0.000 1.213 141 V CA 0.500 62.448 62.300 -0.586 0.000 1.149 141 V CB 0.106 31.011 31.823 -1.530 0.000 0.822 141 V HN 0.467 nan 8.190 nan 0.000 0.462 142 S N -1.545 114.017 115.700 -0.230 0.000 2.535 142 S HA 0.568 5.037 4.470 -0.002 0.000 0.272 142 S C -0.202 174.410 174.600 0.020 0.000 1.149 142 S CA -0.128 58.048 58.200 -0.040 0.000 0.888 142 S CB 1.880 65.087 63.200 0.010 0.000 1.110 142 S HN 0.559 nan 8.310 nan 0.000 0.463 143 H N 2.222 121.285 119.070 -0.012 0.000 2.594 143 H HA 0.387 4.942 4.556 -0.002 0.000 0.274 143 H C 0.131 175.508 175.328 0.081 0.000 0.982 143 H CA 0.810 56.868 56.048 0.016 0.000 1.228 143 H CB 0.321 30.092 29.762 0.015 0.000 1.447 143 H HN 0.635 nan 8.280 nan 0.000 0.485 144 H N 2.254 121.310 119.070 -0.023 0.000 2.645 144 H HA 0.333 4.888 4.556 -0.002 0.000 0.257 144 H C -2.405 172.912 175.328 -0.019 0.000 1.269 144 H CA -2.140 53.870 56.048 -0.063 0.000 1.409 144 H CB 0.479 30.249 29.762 0.013 0.000 1.434 144 H HN 0.297 nan 8.280 nan 0.000 0.505 145 P HA 0.336 nan 4.420 nan 0.000 0.281 145 P C -2.915 174.312 177.300 -0.122 0.000 1.281 145 P CA -2.161 60.807 63.100 -0.221 0.000 0.811 145 P CB 1.104 32.673 31.700 -0.219 0.000 1.154 146 P HA 0.157 nan 4.420 nan 0.000 0.271 146 P C -0.857 176.412 177.300 -0.052 0.000 1.226 146 P CA 0.326 63.369 63.100 -0.094 0.000 0.765 146 P CB 0.431 32.069 31.700 -0.104 0.000 0.835 147 V N 3.975 123.850 119.914 -0.064 0.000 2.668 147 V HA 0.358 4.477 4.120 -0.002 0.000 0.304 147 V C -0.189 175.823 176.094 -0.136 0.000 1.071 147 V CA -0.394 61.872 62.300 -0.056 0.000 0.894 147 V CB 2.401 34.174 31.823 -0.085 0.000 1.008 147 V HN 0.368 nan 8.190 nan 0.000 0.425 148 T N 4.032 118.563 114.554 -0.039 0.000 2.797 148 T HA 0.790 5.139 4.350 -0.002 0.000 0.279 148 T C -0.011 174.675 174.700 -0.024 0.000 0.991 148 T CA -0.259 61.816 62.100 -0.042 0.000 0.979 148 T CB 1.727 70.636 68.868 0.068 0.000 0.943 148 T HN 0.972 nan 8.240 nan 0.000 0.444 149 A N 3.193 125.826 122.820 -0.313 0.000 2.337 149 A HA 0.997 5.316 4.320 -0.002 0.000 0.331 149 A C -0.920 176.328 177.584 -0.560 0.000 1.137 149 A CA -0.813 50.823 52.037 -0.668 0.000 0.807 149 A CB 0.668 18.860 19.000 -1.348 0.000 1.250 149 A HN 0.835 nan 8.150 nan 0.000 0.468 150 F N -1.082 118.675 119.950 -0.321 0.000 2.713 150 F HA 0.840 5.366 4.527 -0.002 0.000 0.311 150 F C -0.485 175.413 175.800 0.163 0.000 1.141 150 F CA -0.821 57.199 58.000 0.032 0.000 0.939 150 F CB 1.345 40.357 39.000 0.020 0.000 1.325 150 F HN 0.615 nan 8.300 nan 0.000 0.453 151 S N 1.022 116.864 115.700 0.237 0.000 2.543 151 S HA 0.803 5.272 4.470 -0.002 0.000 0.271 151 S C -1.779 172.830 174.600 0.015 0.000 1.148 151 S CA -0.519 57.645 58.200 -0.061 0.000 0.914 151 S CB 1.142 63.803 63.200 -0.899 0.000 1.096 151 S HN 0.714 nan 8.310 nan 0.000 0.471 152 I N 5.285 125.916 120.570 0.102 0.000 2.478 152 I HA 0.560 4.729 4.170 -0.002 0.000 0.287 152 I C -1.221 175.002 176.117 0.177 0.000 1.042 152 I CA -0.753 60.550 61.300 0.005 0.000 1.067 152 I CB 1.476 39.439 38.000 -0.062 0.000 1.233 152 I HN 0.662 nan 8.210 nan 0.000 0.431 153 F N 3.998 123.978 119.950 0.050 0.000 2.601 153 F HA 0.551 5.077 4.527 -0.002 0.000 0.309 153 F C -0.829 175.048 175.800 0.129 0.000 1.089 153 F CA -0.879 57.183 58.000 0.103 0.000 0.940 153 F CB 1.388 40.416 39.000 0.046 0.000 1.273 153 F HN 0.273 nan 8.300 nan 0.000 0.450 154 N N 2.456 121.322 118.700 0.277 0.000 2.626 154 N HA 0.158 4.897 4.740 -0.002 0.000 0.249 154 N C -0.438 175.173 175.510 0.169 0.000 1.021 154 N CA -0.229 52.926 53.050 0.174 0.000 0.886 154 N CB 1.010 39.552 38.487 0.091 0.000 1.149 154 N HN 0.777 nan 8.380 nan 0.000 0.517 155 D N 2.311 122.851 120.400 0.233 0.000 2.144 155 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 155 D C 1.601 177.963 176.300 0.104 0.000 0.984 155 D CA 1.117 55.225 54.000 0.179 0.000 0.834 155 D CB 0.411 41.336 40.800 0.209 0.000 0.955 155 D HN 0.603 nan 8.370 nan 0.000 0.465 156 K N 0.411 120.875 120.400 0.106 0.000 2.032 156 K HA -0.093 4.226 4.320 -0.002 0.000 0.209 156 K C 1.098 177.725 176.600 0.045 0.000 1.048 156 K CA 1.126 57.467 56.287 0.089 0.000 0.927 156 K CB 0.157 32.732 32.500 0.124 0.000 0.712 156 K HN 0.019 nan 8.250 nan 0.000 0.441 157 N N 0.753 119.448 118.700 -0.008 0.000 2.230 157 N HA 0.027 4.766 4.740 -0.002 0.000 0.202 157 N C -0.813 174.606 175.510 -0.152 0.000 1.119 157 N CA 0.181 53.160 53.050 -0.119 0.000 0.851 157 N CB 0.738 39.057 38.487 -0.280 0.000 0.990 157 N HN 0.150 nan 8.380 nan 0.000 0.497 158 K N 0.220 120.576 120.400 -0.073 0.000 3.150 158 K HA -0.121 4.198 4.320 -0.002 0.000 0.267 158 K C -0.969 175.556 176.600 -0.126 0.000 1.028 158 K CA 0.222 56.470 56.287 -0.065 0.000 0.753 158 K CB -1.672 30.791 32.500 -0.062 0.000 1.288 158 K HN -0.047 nan 8.250 nan 0.000 0.473 159 V N 1.644 121.461 119.914 -0.162 0.000 2.357 159 V HA 0.330 4.449 4.120 -0.002 0.000 0.284 159 V C 0.099 176.121 176.094 -0.120 0.000 1.018 159 V CA -0.420 61.702 62.300 -0.298 0.000 0.841 159 V CB 1.466 32.914 31.823 -0.625 0.000 0.991 159 V HN 0.315 nan 8.190 nan 0.000 0.437 160 K N 5.432 125.797 120.400 -0.057 0.000 2.464 160 K HA 0.868 5.187 4.320 -0.002 0.000 0.253 160 K C -1.570 175.097 176.600 0.112 0.000 0.933 160 K CA -0.843 55.519 56.287 0.124 0.000 0.801 160 K CB 3.144 35.727 32.500 0.138 0.000 1.271 160 K HN 0.544 nan 8.250 nan 0.000 0.430 161 L N 1.923 123.271 121.223 0.207 0.000 2.401 161 L HA 0.460 4.799 4.340 -0.002 0.000 0.266 161 L C -1.687 175.247 176.870 0.107 0.000 0.991 161 L CA -0.268 54.668 54.840 0.160 0.000 0.818 161 L CB 2.234 44.446 42.059 0.255 0.000 1.321 161 L HN 1.016 nan 8.230 nan 0.000 0.413 162 Q N 3.610 123.431 119.800 0.035 0.000 2.435 162 Q HA 0.889 5.228 4.340 -0.002 0.000 0.282 162 Q C -1.290 174.557 176.000 -0.255 0.000 1.020 162 Q CA -0.555 55.217 55.803 -0.053 0.000 0.820 162 Q CB 2.612 31.404 28.738 0.090 0.000 1.436 162 Q HN 0.890 nan 8.270 nan 0.000 0.395 163 G N 0.561 108.947 108.800 -0.689 0.000 2.342 163 G HA2 0.489 4.447 3.960 -0.002 0.000 0.297 163 G HA3 0.489 4.447 3.960 -0.002 0.000 0.297 163 G C -2.175 172.035 174.900 -1.151 0.000 1.313 163 G CA -0.165 44.443 45.100 -0.820 0.000 0.830 163 G HN 1.038 nan 8.290 nan 0.000 0.506 164 Y N -0.959 118.912 120.300 -0.714 0.000 2.638 164 Y HA 0.840 5.389 4.550 -0.002 0.000 0.335 164 Y C -1.160 174.780 175.900 0.066 0.000 1.155 164 Y CA -1.358 56.534 58.100 -0.347 0.000 1.046 164 Y CB 2.024 40.372 38.460 -0.187 0.000 1.303 164 Y HN 0.745 nan 8.280 nan 0.000 0.460 165 N N 1.330 120.177 118.700 0.245 0.000 2.331 165 N HA 0.444 5.183 4.740 -0.002 0.000 0.280 165 N C -2.181 173.462 175.510 0.221 0.000 1.155 165 N CA -0.422 52.748 53.050 0.200 0.000 0.822 165 N CB 2.959 41.641 38.487 0.326 0.000 1.619 165 N HN 0.993 nan 8.380 nan 0.000 0.476 166 Q N 1.808 121.736 119.800 0.213 0.000 2.522 166 Q HA 0.605 4.944 4.340 -0.002 0.000 0.285 166 Q C -1.186 174.946 176.000 0.220 0.000 0.982 166 Q CA -0.913 54.992 55.803 0.169 0.000 0.805 166 Q CB 1.938 30.764 28.738 0.147 0.000 1.457 166 Q HN 0.598 nan 8.270 nan 0.000 0.394 167 I N -2.642 118.012 120.570 0.140 0.000 3.174 167 I HA 0.716 4.884 4.170 -0.002 0.000 0.313 167 I C -1.558 174.631 176.117 0.120 0.000 1.155 167 I CA -1.235 60.193 61.300 0.213 0.000 0.977 167 I CB 2.772 40.851 38.000 0.132 0.000 1.248 167 I HN 0.563 nan 8.210 nan 0.000 0.453 168 K N 2.193 122.720 120.400 0.211 0.000 2.507 168 K HA 0.811 5.129 4.320 -0.002 0.000 0.251 168 K C -1.331 175.350 176.600 0.135 0.000 0.943 168 K CA -0.676 55.693 56.287 0.138 0.000 0.794 168 K CB 2.425 35.036 32.500 0.186 0.000 1.188 168 K HN 0.858 nan 8.250 nan 0.000 0.428 169 A N 1.333 124.219 122.820 0.111 0.000 2.423 169 A HA 0.845 5.164 4.320 -0.002 0.000 0.304 169 A C -0.952 176.713 177.584 0.134 0.000 1.104 169 A CA -0.662 51.408 52.037 0.054 0.000 0.757 169 A CB 1.614 20.591 19.000 -0.038 0.000 1.313 169 A HN 0.689 nan 8.150 nan 0.000 0.423 170 S N -0.260 115.427 115.700 -0.021 0.000 2.570 170 S HA 0.798 5.267 4.470 -0.002 0.000 0.270 170 S C -1.247 173.244 174.600 -0.181 0.000 1.149 170 S CA -0.600 57.654 58.200 0.090 0.000 0.837 170 S CB 0.739 64.023 63.200 0.141 0.000 1.124 170 S HN 0.553 nan 8.310 nan 0.000 0.465 171 F N 1.906 121.862 119.950 0.009 0.000 2.422 171 F HA 0.611 5.136 4.527 -0.002 0.000 0.333 171 F C 1.383 177.171 175.800 -0.021 0.000 1.095 171 F CA -0.232 57.728 58.000 -0.066 0.000 1.038 171 F CB 2.113 41.025 39.000 -0.146 0.000 1.156 171 F HN 0.863 nan 8.300 nan 0.000 0.483 172 T N -1.226 113.412 114.554 0.140 0.000 2.824 172 T HA 0.295 4.644 4.350 -0.002 0.000 0.277 172 T C 1.008 175.756 174.700 0.081 0.000 0.975 172 T CA -0.832 61.314 62.100 0.077 0.000 0.966 172 T CB 1.104 69.987 68.868 0.025 0.000 1.054 172 T HN 0.626 nan 8.240 nan 0.000 0.533 173 K N 0.500 120.926 120.400 0.044 0.000 2.209 173 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 173 K C 2.170 178.783 176.600 0.020 0.000 1.048 173 K CA 1.458 57.760 56.287 0.026 0.000 0.940 173 K CB -0.231 32.278 32.500 0.015 0.000 0.729 173 K HN 0.740 nan 8.250 nan 0.000 0.451 174 S N 0.783 116.500 115.700 0.028 0.000 2.710 174 S HA 0.142 4.611 4.470 -0.002 0.000 0.224 174 S C 0.727 175.357 174.600 0.050 0.000 0.948 174 S CA -0.145 58.074 58.200 0.030 0.000 0.949 174 S CB -0.588 62.627 63.200 0.025 0.000 0.778 174 S HN 0.351 nan 8.310 nan 0.000 0.498 175 L N -1.464 119.800 121.223 0.069 0.000 4.351 175 L HA -0.158 4.181 4.340 -0.002 0.000 0.410 175 L C 0.151 177.130 176.870 0.181 0.000 1.150 175 L CA 0.299 55.215 54.840 0.126 0.000 0.961 175 L CB -2.104 39.992 42.059 0.062 0.000 2.130 175 L HN 0.514 nan 8.230 nan 0.000 0.787 176 M N 1.286 120.951 119.600 0.107 0.000 2.185 176 M HA 0.497 4.976 4.480 -0.002 0.000 0.357 176 M C -0.339 175.935 176.300 -0.043 0.000 1.260 176 M CA -0.077 55.245 55.300 0.038 0.000 1.124 176 M CB 1.160 33.751 32.600 -0.015 0.000 1.600 176 M HN 0.148 nan 8.290 nan 0.000 0.467 177 L N 5.915 127.045 121.223 -0.156 0.000 2.259 177 L HA 0.476 4.815 4.340 -0.002 0.000 0.288 177 L C -0.760 175.958 176.870 -0.253 0.000 1.051 177 L CA 0.431 54.983 54.840 -0.479 0.000 0.824 177 L CB 0.514 42.216 42.059 -0.596 0.000 1.206 177 L HN 0.792 nan 8.230 nan 0.000 0.429 178 T N 4.619 119.040 114.554 -0.222 0.000 2.780 178 T HA 0.511 4.860 4.350 -0.002 0.000 0.294 178 T C -0.295 174.352 174.700 -0.089 0.000 0.949 178 T CA -0.257 61.785 62.100 -0.096 0.000 1.074 178 T CB 0.929 69.759 68.868 -0.064 0.000 0.910 178 T HN 0.346 nan 8.240 nan 0.000 0.501 179 V N 4.774 124.662 119.914 -0.043 0.000 2.487 179 V HA 0.418 4.537 4.120 -0.002 0.000 0.298 179 V C -0.107 175.995 176.094 0.013 0.000 1.028 179 V CA -0.955 61.334 62.300 -0.017 0.000 0.860 179 V CB 1.822 33.625 31.823 -0.034 0.000 0.991 179 V HN 0.740 nan 8.190 nan 0.000 0.427 180 K N 4.059 124.501 120.400 0.070 0.000 2.235 180 K HA 0.533 4.852 4.320 -0.002 0.000 0.266 180 K C -0.582 176.080 176.600 0.102 0.000 0.980 180 K CA -0.578 55.731 56.287 0.037 0.000 0.849 180 K CB 2.027 34.551 32.500 0.040 0.000 1.098 180 K HN 0.652 nan 8.250 nan 0.000 0.445 181 Q N 2.071 121.873 119.800 0.004 0.000 2.259 181 Q HA 0.377 4.716 4.340 -0.002 0.000 0.246 181 Q C -0.822 175.162 176.000 -0.028 0.000 0.920 181 Q CA -0.286 55.577 55.803 0.100 0.000 0.895 181 Q CB 0.919 29.707 28.738 0.084 0.000 1.220 181 Q HN 0.339 nan 8.270 nan 0.000 0.439 182 F N -0.350 119.640 119.950 0.067 0.000 2.577 182 F HA 0.700 5.226 4.527 -0.002 0.000 0.318 182 F C 0.661 176.429 175.800 -0.053 0.000 1.065 182 F CA 0.024 58.065 58.000 0.068 0.000 0.929 182 F CB 2.313 41.383 39.000 0.116 0.000 1.237 182 F HN 0.739 nan 8.300 nan 0.000 0.468 183 G N 1.280 110.086 108.800 0.010 0.000 2.525 183 G HA2 0.294 4.253 3.960 -0.002 0.000 0.685 183 G HA3 0.294 4.253 3.960 -0.002 0.000 0.685 183 G C -1.790 172.907 174.900 -0.339 0.000 1.290 183 G CA -0.641 44.061 45.100 -0.663 0.000 0.915 183 G HN 1.389 nan 8.290 nan 0.000 0.548 184 H N -2.656 116.154 119.070 -0.434 0.000 2.981 184 H HA 0.824 5.379 4.556 -0.002 0.000 0.327 184 H C -1.294 173.935 175.328 -0.165 0.000 1.342 184 H CA -0.160 55.795 56.048 -0.156 0.000 1.123 184 H CB 1.446 31.147 29.762 -0.103 0.000 1.851 184 H HN 0.804 nan 8.280 nan 0.000 0.531 185 T N 1.927 116.540 114.554 0.099 0.000 2.886 185 T HA 0.465 4.813 4.350 -0.002 0.000 0.292 185 T C -0.142 174.620 174.700 0.103 0.000 1.012 185 T CA -0.700 61.377 62.100 -0.039 0.000 0.982 185 T CB 1.456 70.127 68.868 -0.328 0.000 1.018 185 T HN 0.406 nan 8.240 nan 0.000 0.451 186 M N 3.268 122.920 119.600 0.087 0.000 2.311 186 M HA 0.563 5.042 4.480 -0.002 0.000 0.325 186 M C -1.331 175.038 176.300 0.115 0.000 1.061 186 M CA -0.986 54.396 55.300 0.137 0.000 0.957 186 M CB 2.046 34.731 32.600 0.142 0.000 1.646 186 M HN 0.337 nan 8.290 nan 0.000 0.434 187 L N 3.656 124.966 121.223 0.145 0.000 2.325 187 L HA 0.544 4.883 4.340 -0.002 0.000 0.281 187 L C -1.378 175.546 176.870 0.089 0.000 1.004 187 L CA 0.016 54.896 54.840 0.066 0.000 0.823 187 L CB 1.226 43.270 42.059 -0.025 0.000 1.236 187 L HN 0.538 nan 8.230 nan 0.000 0.415 188 D N 6.418 126.824 120.400 0.010 0.000 2.256 188 D HA 0.399 5.038 4.640 -0.002 0.000 0.240 188 D C -0.581 175.672 176.300 -0.077 0.000 1.062 188 D CA -0.110 53.896 54.000 0.010 0.000 0.832 188 D CB 2.390 43.194 40.800 0.006 0.000 1.135 188 D HN 0.345 nan 8.370 nan 0.000 0.484 189 I N 3.337 123.882 120.570 -0.041 0.000 2.428 189 I HA 0.125 4.293 4.170 -0.002 0.000 0.279 189 I C 1.057 177.122 176.117 -0.086 0.000 1.040 189 I CA -0.318 60.903 61.300 -0.132 0.000 1.171 189 I CB 0.340 38.270 38.000 -0.118 0.000 1.312 189 I HN 0.425 nan 8.210 nan 0.000 0.470 190 K N 3.073 123.411 120.400 -0.103 0.000 2.075 190 K HA -0.247 4.072 4.320 -0.002 0.000 0.144 190 K C -0.021 176.552 176.600 -0.044 0.000 1.038 190 K CA 1.820 58.063 56.287 -0.072 0.000 0.321 190 K CB -0.604 31.851 32.500 -0.075 0.000 0.709 190 K HN 0.484 nan 8.250 nan 0.000 0.762 191 D N 1.966 122.343 120.400 -0.037 0.000 2.368 191 D HA 0.075 4.714 4.640 -0.002 0.000 0.218 191 D C -0.215 176.063 176.300 -0.037 0.000 1.112 191 D CA 0.337 54.318 54.000 -0.032 0.000 0.834 191 D CB 0.308 41.089 40.800 -0.031 0.000 0.953 191 D HN 0.248 nan 8.370 nan 0.000 0.505 192 E N 0.346 120.530 120.200 -0.027 0.000 2.166 192 E HA 0.375 4.724 4.350 -0.002 0.000 0.275 192 E C -0.814 175.767 176.600 -0.031 0.000 0.941 192 E CA -0.353 56.020 56.400 -0.045 0.000 0.784 192 E CB 1.232 30.939 29.700 0.011 0.000 1.115 192 E HN -0.228 nan 8.360 nan 0.000 0.399 193 S N 2.267 117.871 115.700 -0.161 0.000 2.568 193 S HA 0.558 5.026 4.470 -0.002 0.000 0.302 193 S C -1.535 172.849 174.600 -0.360 0.000 1.082 193 S CA -0.517 57.619 58.200 -0.106 0.000 1.009 193 S CB 0.671 63.834 63.200 -0.061 0.000 1.069 193 S HN 0.381 nan 8.310 nan 0.000 0.500 194 Y N 0.996 121.303 120.300 0.012 0.000 2.386 194 Y HA 0.549 5.098 4.550 -0.002 0.000 0.334 194 Y C -0.740 175.205 175.900 0.075 0.000 1.002 194 Y CA -0.883 57.243 58.100 0.044 0.000 1.068 194 Y CB 1.318 39.816 38.460 0.065 0.000 1.203 194 Y HN 0.457 nan 8.280 nan 0.000 0.443 195 L N 4.615 125.941 121.223 0.172 0.000 2.287 195 L HA 0.820 5.159 4.340 -0.002 0.000 0.287 195 L C -1.342 175.636 176.870 0.180 0.000 1.022 195 L CA -0.658 54.278 54.840 0.161 0.000 0.814 195 L CB 1.047 43.157 42.059 0.085 0.000 1.217 195 L HN 0.423 nan 8.230 nan 0.000 0.420 196 V N 3.394 123.430 119.914 0.204 0.000 2.495 196 V HA 0.655 4.774 4.120 -0.002 0.000 0.298 196 V C -0.053 176.166 176.094 0.209 0.000 1.031 196 V CA -0.402 61.995 62.300 0.161 0.000 0.871 196 V CB 1.984 33.944 31.823 0.229 0.000 0.988 196 V HN 0.861 nan 8.190 nan 0.000 0.432 197 T N 3.109 117.764 114.554 0.168 0.000 2.792 197 T HA 0.596 4.945 4.350 -0.002 0.000 0.280 197 T C -2.647 172.176 174.700 0.206 0.000 0.990 197 T CA -2.178 60.051 62.100 0.216 0.000 0.960 197 T CB 2.028 71.036 68.868 0.234 0.000 0.939 197 T HN 0.482 nan 8.240 nan 0.000 0.439 198 P HA 0.320 nan 4.420 nan 0.000 0.272 198 P C -2.666 174.709 177.300 0.124 0.000 1.230 198 P CA -1.440 61.815 63.100 0.257 0.000 0.788 198 P CB 0.201 32.075 31.700 0.290 0.000 0.949 199 P HA 0.382 nan 4.420 nan 0.000 0.283 199 P C -2.588 174.648 177.300 -0.107 0.000 1.271 199 P CA -2.497 60.584 63.100 -0.032 0.000 0.841 199 P CB 0.273 31.904 31.700 -0.116 0.000 1.122 200 P HA 0.331 nan 4.420 nan 0.000 0.276 200 P C -0.798 176.423 177.300 -0.132 0.000 1.261 200 P CA -0.108 62.946 63.100 -0.077 0.000 0.800 200 P CB 0.654 32.333 31.700 -0.036 0.000 1.066 201 L N -2.931 118.230 121.223 -0.103 0.000 2.720 201 L HA 0.675 5.014 4.340 -0.002 0.000 0.261 201 L C -1.002 175.850 176.870 -0.031 0.000 1.046 201 L CA -0.806 53.943 54.840 -0.152 0.000 0.886 201 L CB 1.584 43.436 42.059 -0.346 0.000 1.493 201 L HN 0.547 nan 8.230 nan 0.000 0.407 202 H N -0.170 118.818 119.070 -0.136 0.000 2.895 202 H HA 0.661 5.216 4.556 -0.002 0.000 0.373 202 H C -1.443 173.786 175.328 -0.166 0.000 1.174 202 H CA -1.063 54.903 56.048 -0.137 0.000 1.144 202 H CB 2.012 31.707 29.762 -0.112 0.000 1.793 202 H HN 0.585 nan 8.280 nan 0.000 0.551 203 I N 2.637 123.145 120.570 -0.104 0.000 2.312 203 I HA 0.222 4.391 4.170 -0.002 0.000 0.290 203 I C 0.561 176.561 176.117 -0.195 0.000 1.008 203 I CA -0.289 60.902 61.300 -0.182 0.000 1.226 203 I CB 0.948 38.891 38.000 -0.096 0.000 1.371 203 I HN 0.612 nan 8.210 nan 0.000 0.468 204 E N 3.392 123.296 120.200 -0.493 0.000 2.254 204 E HA 0.555 4.904 4.350 -0.002 0.000 0.258 204 E C 0.663 177.036 176.600 -0.378 0.000 1.033 204 E CA -0.632 55.479 56.400 -0.482 0.000 0.893 204 E CB 1.082 30.292 29.700 -0.818 0.000 1.204 204 E HN 0.775 nan 8.360 nan 0.000 0.425 205 G N 0.536 109.292 108.800 -0.073 0.000 2.179 205 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.257 205 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.257 205 G C 0.632 175.666 174.900 0.223 0.000 1.010 205 G CA 0.537 45.727 45.100 0.150 0.000 0.736 205 G HN 0.501 nan 8.290 nan 0.000 0.513 206 I N -0.832 119.888 120.570 0.250 0.000 2.353 206 I HA -0.072 4.097 4.170 -0.002 0.000 0.248 206 I C 2.645 179.112 176.117 0.583 0.000 1.119 206 I CA 1.269 62.843 61.300 0.456 0.000 1.417 206 I CB -0.227 37.990 38.000 0.363 0.000 1.078 206 I HN 0.335 nan 8.210 nan 0.000 0.421 207 L N 1.275 122.718 121.223 0.367 0.000 2.046 207 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 207 L C 2.227 179.326 176.870 0.382 0.000 1.077 207 L CA 1.871 56.929 54.840 0.364 0.000 0.747 207 L CB -0.432 41.750 42.059 0.205 0.000 0.896 207 L HN 0.218 nan 8.230 nan 0.000 0.432 208 V N -2.392 117.664 119.914 0.237 0.000 3.630 208 V HA 0.441 4.560 4.120 -0.002 0.000 0.273 208 V C 1.341 177.409 176.094 -0.043 0.000 1.248 208 V CA 0.150 62.515 62.300 0.107 0.000 1.170 208 V CB -1.570 30.307 31.823 0.089 0.000 0.899 208 V HN 0.685 nan 8.190 nan 0.000 0.457 209 A N -0.446 122.312 122.820 -0.104 0.000 2.791 209 A HA -0.184 4.135 4.320 -0.002 0.000 0.292 209 A C 0.721 178.190 177.584 -0.192 0.000 1.487 209 A CA 1.032 52.681 52.037 -0.646 0.000 0.760 209 A CB -2.127 16.102 19.000 -1.285 0.000 1.031 209 A HN 1.600 nan 8.150 nan 0.000 0.503 210 S N -0.321 115.404 115.700 0.041 0.000 2.317 210 S HA 0.552 5.021 4.470 -0.002 0.000 0.144 210 S C -2.748 172.000 174.600 0.247 0.000 1.660 210 S CA -0.792 57.482 58.200 0.124 0.000 1.273 210 S CB 0.384 63.643 63.200 0.098 0.000 1.330 210 S HN 0.291 nan 8.310 nan 0.000 0.395 211 P HA 0.398 nan 4.420 nan 0.000 0.268 211 P C -0.800 176.666 177.300 0.277 0.000 1.205 211 P CA -0.016 63.209 63.100 0.208 0.000 0.771 211 P CB 0.144 31.971 31.700 0.212 0.000 0.858 212 F N -0.183 119.816 119.950 0.081 0.000 2.688 212 F HA 0.540 5.066 4.527 -0.002 0.000 0.308 212 F C -1.725 174.089 175.800 0.023 0.000 1.117 212 F CA -1.448 56.583 58.000 0.052 0.000 0.976 212 F CB 0.460 39.482 39.000 0.036 0.000 1.291 212 F HN -0.039 nan 8.300 nan 0.000 0.439 213 V N 2.159 122.184 119.914 0.186 0.000 2.546 213 V HA 0.539 4.658 4.120 -0.002 0.000 0.284 213 V C -0.503 175.624 176.094 0.055 0.000 1.050 213 V CA -0.026 62.282 62.300 0.014 0.000 0.981 213 V CB 1.224 33.085 31.823 0.063 0.000 0.990 213 V HN 0.780 nan 8.190 nan 0.000 0.474 214 E N 3.635 123.682 120.200 -0.254 0.000 2.256 214 E HA 0.559 4.907 4.350 -0.002 0.000 0.268 214 E C -1.219 175.167 176.600 -0.357 0.000 0.877 214 E CA -0.493 55.786 56.400 -0.201 0.000 0.757 214 E CB 1.493 30.992 29.700 -0.336 0.000 1.183 214 E HN 0.549 nan 8.360 nan 0.000 0.418 215 L N 3.486 124.617 121.223 -0.153 0.000 2.399 215 L HA 0.574 4.913 4.340 -0.002 0.000 0.266 215 L C 0.681 177.565 176.870 0.023 0.000 1.114 215 L CA -0.449 54.194 54.840 -0.329 0.000 0.804 215 L CB 0.975 42.530 42.059 -0.840 0.000 1.146 215 L HN 0.680 nan 8.230 nan 0.000 0.451 216 E N 0.196 120.425 120.200 0.047 0.000 2.442 216 E HA 0.680 5.029 4.350 -0.002 0.000 0.271 216 E C 0.012 176.734 176.600 0.204 0.000 1.002 216 E CA -0.495 56.034 56.400 0.216 0.000 0.864 216 E CB 1.450 31.278 29.700 0.213 0.000 1.573 216 E HN 0.663 nan 8.360 nan 0.000 0.456 217 G N 0.692 109.590 108.800 0.163 0.000 2.547 217 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.271 217 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.271 217 G C -0.760 174.214 174.900 0.122 0.000 1.209 217 G CA 0.463 45.624 45.100 0.102 0.000 0.959 217 G HN 0.641 nan 8.290 nan 0.000 0.563 218 K N -0.811 119.608 120.400 0.032 0.000 2.482 218 K HA 0.710 5.029 4.320 -0.002 0.000 0.257 218 K C -0.963 175.547 176.600 -0.151 0.000 0.969 218 K CA -0.599 55.623 56.287 -0.107 0.000 0.842 218 K CB 2.273 34.575 32.500 -0.330 0.000 1.359 218 K HN 0.501 nan 8.250 nan 0.000 0.441 219 S N 0.479 116.066 115.700 -0.188 0.000 2.542 219 S HA 0.582 5.051 4.470 -0.002 0.000 0.293 219 S C -1.565 172.810 174.600 -0.375 0.000 1.089 219 S CA -0.663 57.452 58.200 -0.141 0.000 0.961 219 S CB 0.663 63.991 63.200 0.214 0.000 1.062 219 S HN 0.403 nan 8.310 nan 0.000 0.483 220 Y N 0.979 121.267 120.300 -0.021 0.000 2.524 220 Y HA 0.656 5.205 4.550 -0.002 0.000 0.344 220 Y C -0.065 175.787 175.900 -0.080 0.000 1.012 220 Y CA -0.995 57.087 58.100 -0.030 0.000 1.068 220 Y CB 1.369 39.831 38.460 0.003 0.000 1.249 220 Y HN 0.407 nan 8.280 nan 0.000 0.468 221 I N 2.653 123.315 120.570 0.154 0.000 2.542 221 I HA 0.188 4.357 4.170 -0.002 0.000 0.278 221 I C -1.142 175.077 176.117 0.170 0.000 1.069 221 I CA -0.603 60.774 61.300 0.127 0.000 1.100 221 I CB 1.551 39.613 38.000 0.104 0.000 1.204 221 I HN 0.483 nan 8.210 nan 0.000 0.470 222 Q N 4.470 124.342 119.800 0.121 0.000 2.290 222 Q HA 0.458 4.797 4.340 -0.002 0.000 0.259 222 Q C -0.637 175.337 176.000 -0.045 0.000 0.941 222 Q CA 0.020 55.842 55.803 0.032 0.000 0.912 222 Q CB 1.860 30.576 28.738 -0.037 0.000 1.244 222 Q HN 0.607 nan 8.270 nan 0.000 0.441 223 S N 1.634 117.250 115.700 -0.140 0.000 2.690 223 S HA 0.400 4.869 4.470 -0.002 0.000 0.291 223 S C 0.663 175.078 174.600 -0.309 0.000 1.138 223 S CA -0.013 57.917 58.200 -0.450 0.000 1.013 223 S CB 0.871 63.712 63.200 -0.598 0.000 1.053 223 S HN 0.791 nan 8.310 nan 0.000 0.539 224 S N 1.041 116.524 115.700 -0.361 0.000 2.515 224 S HA -0.079 4.389 4.470 -0.002 0.000 0.231 224 S C 1.541 176.041 174.600 -0.167 0.000 0.987 224 S CA 1.159 59.231 58.200 -0.214 0.000 0.936 224 S CB -0.982 62.105 63.200 -0.188 0.000 0.766 224 S HN 0.894 nan 8.310 nan 0.000 0.528 225 T N -2.784 111.658 114.554 -0.188 0.000 3.148 225 T HA 0.478 4.826 4.350 -0.002 0.000 0.253 225 T C 1.696 176.351 174.700 -0.074 0.000 1.134 225 T CA 0.757 62.791 62.100 -0.111 0.000 1.051 225 T CB -0.318 68.496 68.868 -0.089 0.000 0.959 225 T HN 0.977 nan 8.240 nan 0.000 0.525 226 G N 1.287 110.037 108.800 -0.084 0.000 2.317 226 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.227 226 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.227 226 G C 0.045 174.936 174.900 -0.015 0.000 1.042 226 G CA -0.092 44.978 45.100 -0.050 0.000 0.623 226 G HN 0.615 nan 8.290 nan 0.000 0.509 227 L N 0.776 122.001 121.223 0.003 0.000 2.506 227 L HA 0.492 4.831 4.340 -0.002 0.000 0.281 227 L C 0.376 177.295 176.870 0.082 0.000 1.228 227 L CA -0.083 54.796 54.840 0.065 0.000 0.850 227 L CB 0.781 42.895 42.059 0.091 0.000 1.110 227 L HN 0.394 nan 8.230 nan 0.000 0.496 228 L N 3.594 124.904 121.223 0.144 0.000 2.464 228 L HA 0.471 4.810 4.340 -0.002 0.000 0.266 228 L C -1.064 175.951 176.870 0.242 0.000 0.965 228 L CA -0.155 54.787 54.840 0.171 0.000 0.833 228 L CB 1.774 43.916 42.059 0.138 0.000 1.296 228 L HN 0.681 nan 8.230 nan 0.000 0.405 229 C N 5.112 124.543 119.300 0.218 0.000 2.351 229 C HA 0.867 5.326 4.460 -0.002 0.000 0.326 229 C C -0.615 174.510 174.990 0.226 0.000 1.272 229 C CA -0.395 58.739 59.018 0.194 0.000 1.650 229 C CB 0.770 28.593 27.740 0.138 0.000 2.257 229 C HN 0.639 nan 8.230 nan 0.000 0.505 230 V N 7.753 127.811 119.914 0.240 0.000 2.378 230 V HA 0.477 4.596 4.120 -0.002 0.000 0.288 230 V C -0.385 175.738 176.094 0.048 0.000 1.016 230 V CA -0.231 62.186 62.300 0.195 0.000 0.840 230 V CB 1.183 33.197 31.823 0.318 0.000 0.994 230 V HN 0.720 nan 8.190 nan 0.000 0.431 231 I N 4.457 124.973 120.570 -0.089 0.000 2.362 231 I HA 0.440 4.609 4.170 -0.002 0.000 0.289 231 I C 0.179 176.057 176.117 -0.400 0.000 0.994 231 I CA -0.106 61.073 61.300 -0.201 0.000 1.158 231 I CB 1.503 39.368 38.000 -0.225 0.000 1.315 231 I HN 0.583 nan 8.210 nan 0.000 0.451 232 E N 5.863 125.854 120.200 -0.347 0.000 2.171 232 E HA 0.550 4.899 4.350 -0.002 0.000 0.271 232 E C -1.294 175.097 176.600 -0.349 0.000 0.916 232 E CA -0.576 55.645 56.400 -0.299 0.000 0.774 232 E CB 1.721 31.306 29.700 -0.192 0.000 1.128 232 E HN 0.286 nan 8.360 nan 0.000 0.403 233 F N 1.260 121.280 119.950 0.116 0.000 2.470 233 F HA 0.481 5.007 4.527 -0.002 0.000 0.329 233 F C 0.686 176.616 175.800 0.217 0.000 1.072 233 F CA -0.456 57.670 58.000 0.210 0.000 0.989 233 F CB 1.827 40.919 39.000 0.154 0.000 1.193 233 F HN 0.425 nan 8.300 nan 0.000 0.481 234 S N 0.218 116.206 115.700 0.479 0.000 2.615 234 S HA 0.933 5.402 4.470 -0.002 0.000 0.269 234 S C -0.890 173.942 174.600 0.386 0.000 1.161 234 S CA -0.760 57.700 58.200 0.433 0.000 0.817 234 S CB 1.658 65.024 63.200 0.276 0.000 1.131 234 S HN 1.050 nan 8.310 nan 0.000 0.467 235 G N -0.770 108.254 108.800 0.374 0.000 2.672 235 G HA2 0.652 4.611 3.960 -0.002 0.000 0.292 235 G HA3 0.652 4.611 3.960 -0.002 0.000 0.292 235 G C -0.101 174.944 174.900 0.242 0.000 1.375 235 G CA -0.603 44.666 45.100 0.281 0.000 0.890 235 G HN 0.898 nan 8.290 nan 0.000 0.476 236 R N -0.925 119.675 120.500 0.166 0.000 1.467 236 R HA -0.299 4.040 4.340 -0.002 0.000 0.058 236 R C 1.342 177.708 176.300 0.109 0.000 0.956 236 R CA 2.444 58.621 56.100 0.129 0.000 1.821 236 R CB -1.495 28.899 30.300 0.158 0.000 0.298 236 R HN 1.238 nan 8.270 nan 0.000 0.684 237 G N -3.150 105.746 108.800 0.159 0.000 3.310 237 G HA2 0.353 4.312 3.960 -0.002 0.000 0.174 237 G HA3 0.353 4.312 3.960 -0.002 0.000 0.174 237 G C 0.014 175.049 174.900 0.224 0.000 1.097 237 G CA 0.590 45.772 45.100 0.137 0.000 0.795 237 G HN 0.689 nan 8.290 nan 0.000 0.670 238 Y N -1.234 119.129 120.300 0.105 0.000 2.777 238 Y HA -0.351 4.198 4.550 -0.002 0.000 0.489 238 Y C 1.028 177.066 175.900 0.230 0.000 1.088 238 Y CA 2.659 60.845 58.100 0.143 0.000 2.968 238 Y CB -1.411 37.135 38.460 0.143 0.000 0.892 238 Y HN 0.705 nan 8.280 nan 0.000 0.556 239 F N 1.734 121.290 119.950 -0.657 0.000 2.746 239 F HA 0.614 5.140 4.527 -0.002 0.000 0.320 239 F C 0.207 175.827 175.800 -0.300 0.000 1.097 239 F CA 0.573 58.177 58.000 -0.660 0.000 1.195 239 F CB 1.079 39.444 39.000 -1.059 0.000 1.056 239 F HN 0.344 nan 8.300 nan 0.000 0.562 240 S N -1.324 114.292 115.700 -0.139 0.000 2.578 240 S HA 0.413 4.882 4.470 -0.002 0.000 0.285 240 S C 0.543 175.114 174.600 -0.049 0.000 1.126 240 S CA -0.079 58.046 58.200 -0.124 0.000 0.878 240 S CB 0.465 63.610 63.200 -0.091 0.000 1.091 240 S HN 0.196 nan 8.310 nan 0.000 0.450 241 G N 2.605 111.369 108.800 -0.061 0.000 2.708 241 G HA2 0.147 4.106 3.960 -0.002 0.000 0.210 241 G HA3 0.147 4.106 3.960 -0.002 0.000 0.210 241 G C 0.188 175.073 174.900 -0.025 0.000 1.141 241 G CA 0.498 45.578 45.100 -0.032 0.000 0.788 241 G HN 0.566 nan 8.290 nan 0.000 0.531 242 K N -0.026 120.356 120.400 -0.030 0.000 2.435 242 K HA 0.340 4.659 4.320 -0.002 0.000 0.251 242 K C -0.160 176.429 176.600 -0.018 0.000 0.954 242 K CA -0.929 55.335 56.287 -0.037 0.000 0.820 242 K CB 2.200 34.660 32.500 -0.068 0.000 1.292 242 K HN 0.182 nan 8.250 nan 0.000 0.436 243 K N 0.373 120.752 120.400 -0.036 0.000 2.156 243 K HA 0.109 4.428 4.320 -0.002 0.000 0.242 243 K C -0.310 176.225 176.600 -0.109 0.000 1.033 243 K CA -0.083 56.192 56.287 -0.020 0.000 0.878 243 K CB 0.082 32.552 32.500 -0.051 0.000 1.057 243 K HN 0.693 nan 8.250 nan 0.000 0.505 244 N N -0.390 118.248 118.700 -0.103 0.000 2.710 244 N HA -0.179 4.560 4.740 -0.002 0.000 0.249 244 N C -1.126 174.242 175.510 -0.236 0.000 1.059 244 N CA 0.339 53.145 53.050 -0.406 0.000 0.720 244 N CB -0.787 36.980 38.487 -1.198 0.000 0.983 244 N HN 0.506 nan 8.380 nan 0.000 0.544 245 S N 0.112 115.904 115.700 0.154 0.000 2.646 245 S HA 0.788 5.257 4.470 -0.002 0.000 0.276 245 S C -0.198 174.725 174.600 0.537 0.000 1.222 245 S CA -0.574 57.767 58.200 0.235 0.000 1.014 245 S CB 1.095 64.359 63.200 0.107 0.000 0.991 245 S HN 0.394 nan 8.310 nan 0.000 0.533 246 F N -0.730 119.375 119.950 0.258 0.000 2.713 246 F HA 0.780 5.306 4.527 -0.002 0.000 0.311 246 F C -1.258 174.591 175.800 0.081 0.000 1.141 246 F CA -1.145 56.940 58.000 0.142 0.000 0.939 246 F CB 1.472 40.543 39.000 0.119 0.000 1.325 246 F HN 0.435 nan 8.300 nan 0.000 0.453 247 K N 1.848 122.285 120.400 0.063 0.000 2.565 247 K HA 0.819 5.138 4.320 -0.002 0.000 0.249 247 K C -1.854 174.819 176.600 0.122 0.000 0.958 247 K CA -0.778 55.510 56.287 0.001 0.000 0.806 247 K CB 2.041 34.641 32.500 0.165 0.000 1.194 247 K HN 1.113 nan 8.250 nan 0.000 0.434 248 A N 4.258 127.161 122.820 0.139 0.000 2.355 248 A HA 0.706 5.025 4.320 -0.002 0.000 0.317 248 A C -1.039 176.555 177.584 0.017 0.000 1.094 248 A CA -0.808 51.297 52.037 0.113 0.000 0.764 248 A CB 1.044 20.151 19.000 0.179 0.000 1.230 248 A HN 0.778 nan 8.150 nan 0.000 0.448 249 R N 1.647 122.148 120.500 0.002 0.000 2.561 249 R HA 0.575 4.914 4.340 -0.002 0.000 0.297 249 R C -1.380 174.777 176.300 -0.240 0.000 0.969 249 R CA -0.491 55.513 56.100 -0.160 0.000 0.879 249 R CB 2.133 32.306 30.300 -0.211 0.000 1.178 249 R HN 0.686 nan 8.270 nan 0.000 0.445 250 I N 3.443 123.843 120.570 -0.283 0.000 2.354 250 I HA 0.346 4.515 4.170 -0.002 0.000 0.292 250 I C -0.807 175.120 176.117 -0.316 0.000 0.989 250 I CA -0.632 60.587 61.300 -0.134 0.000 1.188 250 I CB 0.867 38.903 38.000 0.060 0.000 1.342 250 I HN 0.438 nan 8.210 nan 0.000 0.457 251 Y N 4.377 124.732 120.300 0.092 0.000 2.549 251 Y HA 0.364 4.913 4.550 -0.002 0.000 0.339 251 Y C 1.081 177.014 175.900 0.054 0.000 1.053 251 Y CA -0.944 57.194 58.100 0.063 0.000 1.105 251 Y CB 1.423 39.910 38.460 0.045 0.000 1.258 251 Y HN 0.374 nan 8.280 nan 0.000 0.478 252 K N 0.390 120.911 120.400 0.202 0.000 2.147 252 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 252 K C -0.710 175.944 176.600 0.090 0.000 1.049 252 K CA 1.830 58.185 56.287 0.114 0.000 0.936 252 K CB -0.145 32.403 32.500 0.080 0.000 0.722 252 K HN 0.826 nan 8.250 nan 0.000 0.446 253 D N -3.588 116.872 120.400 0.099 0.000 2.710 253 D HA -0.018 4.621 4.640 -0.002 0.000 0.276 253 D C 0.190 176.492 176.300 0.002 0.000 1.267 253 D CA -0.619 53.403 54.000 0.037 0.000 0.772 253 D CB 0.810 41.611 40.800 0.002 0.000 1.299 253 D HN -0.229 nan 8.370 nan 0.000 0.421 254 S N -0.551 115.122 115.700 -0.046 0.000 2.402 254 S HA -0.238 4.231 4.470 -0.002 0.000 0.233 254 S C 1.329 175.850 174.600 -0.131 0.000 1.030 254 S CA 1.816 59.954 58.200 -0.103 0.000 1.003 254 S CB -0.367 62.760 63.200 -0.122 0.000 0.813 254 S HN 0.451 nan 8.310 nan 0.000 0.477 255 K N 0.295 120.640 120.400 -0.093 0.000 2.026 255 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 255 K C 1.737 178.269 176.600 -0.113 0.000 1.048 255 K CA 1.716 57.950 56.287 -0.089 0.000 0.929 255 K CB -0.338 32.129 32.500 -0.055 0.000 0.713 255 K HN 0.309 nan 8.250 nan 0.000 0.439 256 D N 0.324 120.668 120.400 -0.092 0.000 2.264 256 D HA -0.100 4.538 4.640 -0.002 0.000 0.208 256 D C 1.796 177.869 176.300 -0.377 0.000 0.966 256 D CA 1.056 55.005 54.000 -0.085 0.000 0.864 256 D CB -0.048 40.800 40.800 0.081 0.000 0.933 256 D HN 0.177 nan 8.370 nan 0.000 0.499 257 S N -0.221 115.078 115.700 -0.669 0.000 2.507 257 S HA -0.084 4.385 4.470 -0.002 0.000 0.235 257 S C 1.609 175.817 174.600 -0.653 0.000 0.988 257 S CA 0.447 57.843 58.200 -1.341 0.000 0.944 257 S CB -0.050 62.694 63.200 -0.760 0.000 0.762 257 S HN 0.050 nan 8.310 nan 0.000 0.526 258 K N 1.221 121.417 120.400 -0.340 0.000 2.366 258 K HA 0.137 4.456 4.320 -0.002 0.000 0.198 258 K C 0.149 176.684 176.600 -0.109 0.000 1.044 258 K CA 0.468 56.653 56.287 -0.170 0.000 0.973 258 K CB -0.270 32.164 32.500 -0.110 0.000 0.767 258 K HN 0.465 nan 8.250 nan 0.000 0.475 259 D N 0.587 120.921 120.400 -0.110 0.000 2.462 259 D HA 0.141 4.780 4.640 -0.002 0.000 0.245 259 D C 0.194 176.568 176.300 0.123 0.000 1.122 259 D CA -0.220 53.784 54.000 0.005 0.000 0.864 259 D CB 1.216 42.028 40.800 0.020 0.000 1.098 259 D HN -0.310 nan 8.370 nan 0.000 0.541 260 K N 1.569 122.063 120.400 0.157 0.000 2.160 260 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 260 K C 1.553 178.280 176.600 0.212 0.000 1.047 260 K CA 0.908 57.355 56.287 0.267 0.000 0.930 260 K CB 0.076 32.680 32.500 0.174 0.000 0.720 260 K HN 0.496 nan 8.250 nan 0.000 0.450 261 E N 0.834 121.114 120.200 0.134 0.000 2.268 261 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 261 E C 0.768 177.422 176.600 0.090 0.000 0.995 261 E CA 0.860 57.310 56.400 0.084 0.000 0.836 261 E CB 0.151 29.884 29.700 0.055 0.000 0.763 261 E HN 0.233 nan 8.360 nan 0.000 0.491 262 K N 0.225 120.724 120.400 0.165 0.000 2.487 262 K HA 0.138 4.457 4.320 -0.002 0.000 0.192 262 K C 0.274 176.967 176.600 0.154 0.000 1.027 262 K CA 0.024 56.412 56.287 0.169 0.000 1.054 262 K CB 0.494 33.115 32.500 0.202 0.000 0.824 262 K HN 0.018 nan 8.250 nan 0.000 0.510 263 A N 1.332 124.179 122.820 0.046 0.000 2.520 263 A HA 0.039 4.358 4.320 -0.002 0.000 0.245 263 A C 1.121 178.578 177.584 -0.212 0.000 1.072 263 A CA 0.013 51.843 52.037 -0.345 0.000 0.761 263 A CB 0.051 18.828 19.000 -0.373 0.000 1.004 263 A HN 0.258 nan 8.150 nan 0.000 0.499 264 L N 1.336 122.428 121.223 -0.218 0.000 2.109 264 L HA 0.015 4.354 4.340 -0.002 0.000 0.207 264 L C -0.079 176.518 176.870 -0.456 0.000 1.086 264 L CA 1.039 55.730 54.840 -0.249 0.000 0.760 264 L CB -0.361 41.639 42.059 -0.099 0.000 0.910 264 L HN 0.756 nan 8.230 nan 0.000 0.437 265 Y N -1.967 118.253 120.300 -0.134 0.000 2.588 265 Y HA 0.402 4.951 4.550 -0.002 0.000 0.343 265 Y C -0.366 175.442 175.900 -0.154 0.000 1.065 265 Y CA -1.012 57.023 58.100 -0.109 0.000 1.038 265 Y CB 2.075 40.485 38.460 -0.084 0.000 1.297 265 Y HN -0.388 nan 8.280 nan 0.000 0.467 266 T N 3.454 118.034 114.554 0.043 0.000 2.937 266 T HA 0.602 4.951 4.350 -0.002 0.000 0.297 266 T C -0.838 173.824 174.700 -0.064 0.000 0.991 266 T CA -0.473 61.607 62.100 -0.033 0.000 0.990 266 T CB 0.483 69.329 68.868 -0.038 0.000 0.991 266 T HN 0.345 nan 8.240 nan 0.000 0.440 267 I N 3.245 123.747 120.570 -0.114 0.000 2.412 267 I HA 0.637 4.806 4.170 -0.002 0.000 0.296 267 I C 0.229 176.200 176.117 -0.243 0.000 0.987 267 I CA -0.577 60.612 61.300 -0.185 0.000 1.180 267 I CB 1.743 39.566 38.000 -0.296 0.000 1.340 267 I HN 0.678 nan 8.210 nan 0.000 0.455 268 S N 3.508 119.014 115.700 -0.324 0.000 2.541 268 S HA 0.990 5.459 4.470 -0.002 0.000 0.271 268 S C -0.482 173.822 174.600 -0.493 0.000 1.133 268 S CA -0.277 57.621 58.200 -0.503 0.000 0.876 268 S CB 2.381 65.412 63.200 -0.281 0.000 1.105 268 S HN 1.185 nan 8.310 nan 0.000 0.470 269 G N 1.302 109.719 108.800 -0.638 0.000 2.373 269 G HA2 0.298 4.257 3.960 -0.002 0.000 0.250 269 G HA3 0.298 4.257 3.960 -0.002 0.000 0.250 269 G C -2.210 172.575 174.900 -0.191 0.000 1.304 269 G CA -0.846 44.069 45.100 -0.309 0.000 0.948 269 G HN 0.810 nan 8.290 nan 0.000 0.474 270 Q N 0.804 120.631 119.800 0.045 0.000 2.316 270 Q HA 0.310 4.649 4.340 -0.002 0.000 0.264 270 Q C 0.884 177.083 176.000 0.333 0.000 0.987 270 Q CA -1.059 54.797 55.803 0.088 0.000 0.852 270 Q CB 1.610 30.285 28.738 -0.105 0.000 1.287 270 Q HN 0.776 nan 8.270 nan 0.000 0.448 271 W N 1.588 123.189 121.300 0.502 0.000 2.595 271 W HA -0.042 4.618 4.660 -0.001 0.000 0.257 271 W C 0.711 177.332 176.519 0.169 0.000 1.267 271 W CA 0.867 58.380 57.345 0.280 0.000 1.300 271 W CB -0.342 29.140 29.460 0.038 0.000 1.120 271 W HN 0.541 nan 8.180 nan 0.000 0.618 272 S N -0.471 115.138 115.700 -0.151 0.000 2.556 272 S HA 0.467 4.936 4.470 -0.002 0.000 0.216 272 S C 0.916 175.469 174.600 -0.078 0.000 0.970 272 S CA 0.254 58.380 58.200 -0.124 0.000 0.912 272 S CB 0.186 63.116 63.200 -0.450 0.000 0.790 272 S HN 0.238 nan 8.310 nan 0.000 0.504 273 G N 1.553 110.333 108.800 -0.034 0.000 3.418 273 G HA2 0.540 4.499 3.960 -0.002 0.000 0.179 273 G HA3 0.540 4.499 3.960 -0.002 0.000 0.179 273 G C -0.766 174.122 174.900 -0.020 0.000 1.212 273 G CA 0.076 45.142 45.100 -0.055 0.000 0.935 273 G HN 0.616 nan 8.290 nan 0.000 0.716 274 S N -0.356 115.339 115.700 -0.008 0.000 2.549 274 S HA 0.748 5.217 4.470 -0.002 0.000 0.297 274 S C -0.358 174.304 174.600 0.104 0.000 1.115 274 S CA 0.258 58.472 58.200 0.023 0.000 1.059 274 S CB 1.675 64.862 63.200 -0.022 0.000 1.046 274 S HN 1.543 nan 8.310 nan 0.000 0.506 275 S N 0.881 116.695 115.700 0.190 0.000 2.546 275 S HA 0.721 5.190 4.470 -0.002 0.000 0.274 275 S C -1.021 173.700 174.600 0.201 0.000 1.121 275 S CA -1.136 57.178 58.200 0.189 0.000 0.887 275 S CB 1.321 64.769 63.200 0.412 0.000 1.094 275 S HN 1.049 nan 8.310 nan 0.000 0.474 276 K N 1.123 121.575 120.400 0.087 0.000 2.238 276 K HA 0.807 5.126 4.320 -0.002 0.000 0.239 276 K C -1.168 175.469 176.600 0.061 0.000 0.987 276 K CA -1.041 55.304 56.287 0.097 0.000 0.857 276 K CB 1.770 34.288 32.500 0.029 0.000 1.154 276 K HN 0.716 nan 8.250 nan 0.000 0.439 277 I N 1.701 122.325 120.570 0.091 0.000 2.647 277 I HA 0.454 4.623 4.170 -0.002 0.000 0.295 277 I C -1.586 174.581 176.117 0.082 0.000 1.078 277 I CA -1.300 60.027 61.300 0.045 0.000 1.048 277 I CB 1.492 39.527 38.000 0.058 0.000 1.239 277 I HN 0.669 nan 8.210 nan 0.000 0.421 278 I N 6.742 127.355 120.570 0.073 0.000 2.465 278 I HA 0.380 4.549 4.170 -0.002 0.000 0.291 278 I C -0.567 175.606 176.117 0.093 0.000 1.014 278 I CA -0.776 60.564 61.300 0.066 0.000 1.093 278 I CB 1.983 39.989 38.000 0.009 0.000 1.267 278 I HN 0.479 nan 8.210 nan 0.000 0.431 279 K N 5.053 125.487 120.400 0.057 0.000 2.172 279 K HA 0.638 4.957 4.320 -0.002 0.000 0.276 279 K C 0.605 177.107 176.600 -0.163 0.000 1.013 279 K CA 0.519 56.731 56.287 -0.123 0.000 0.913 279 K CB 1.211 33.659 32.500 -0.087 0.000 1.055 279 K HN 0.817 nan 8.250 nan 0.000 0.461 280 A N 3.773 126.438 122.820 -0.258 0.000 5.308 280 A HA -0.305 4.014 4.320 -0.002 0.000 0.321 280 A C 0.304 177.833 177.584 -0.091 0.000 1.849 280 A CA 1.577 53.517 52.037 -0.162 0.000 0.713 280 A CB -1.432 17.491 19.000 -0.129 0.000 1.360 280 A HN 0.958 nan 8.150 nan 0.000 0.384 281 N N 0.306 118.970 118.700 -0.061 0.000 2.177 281 N HA 0.100 4.839 4.740 -0.002 0.000 0.218 281 N C -0.585 174.907 175.510 -0.029 0.000 1.182 281 N CA 0.026 53.054 53.050 -0.038 0.000 0.882 281 N CB 0.589 39.059 38.487 -0.027 0.000 1.052 281 N HN 0.481 nan 8.380 nan 0.000 0.519 282 K N 1.773 122.154 120.400 -0.031 0.000 2.408 282 K HA 0.094 4.413 4.320 -0.002 0.000 0.231 282 K C 0.964 177.557 176.600 -0.011 0.000 1.261 282 K CA 0.083 56.359 56.287 -0.018 0.000 1.193 282 K CB -0.169 32.323 32.500 -0.013 0.000 1.431 282 K HN 0.236 nan 8.250 nan 0.000 0.243 283 K N 0.652 121.043 120.400 -0.015 0.000 2.360 283 K HA -0.106 4.213 4.320 -0.002 0.000 0.201 283 K C 0.884 177.477 176.600 -0.012 0.000 1.046 283 K CA 0.810 57.087 56.287 -0.016 0.000 0.945 283 K CB 0.298 32.784 32.500 -0.024 0.000 0.750 283 K HN 0.240 nan 8.250 nan 0.000 0.464 284 E N 0.927 121.122 120.200 -0.008 0.000 2.502 284 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 284 E C 0.061 176.662 176.600 0.002 0.000 1.062 284 E CA 0.616 57.012 56.400 -0.006 0.000 0.867 284 E CB 0.278 29.975 29.700 -0.006 0.000 0.888 284 E HN 0.401 nan 8.360 nan 0.000 0.510 285 E N 0.855 121.059 120.200 0.008 0.000 2.989 285 E HA 0.069 4.418 4.350 -0.002 0.000 0.207 285 E C -0.290 176.330 176.600 0.033 0.000 0.989 285 E CA -0.200 56.212 56.400 0.020 0.000 1.186 285 E CB 0.718 30.433 29.700 0.023 0.000 1.141 285 E HN 0.009 nan 8.360 nan 0.000 0.454 286 S N 0.914 116.629 115.700 0.025 0.000 2.579 286 S HA 0.316 4.785 4.470 -0.002 0.000 0.275 286 S C 0.281 174.910 174.600 0.049 0.000 1.345 286 S CA -0.394 57.828 58.200 0.037 0.000 1.031 286 S CB 1.313 64.523 63.200 0.016 0.000 0.892 286 S HN 0.205 nan 8.310 nan 0.000 0.529 287 R N 0.293 120.839 120.500 0.076 0.000 2.808 287 R HA 0.473 4.812 4.340 -0.002 0.000 0.272 287 R C -1.274 175.094 176.300 0.113 0.000 0.995 287 R CA -1.123 55.028 56.100 0.084 0.000 0.917 287 R CB 1.127 31.486 30.300 0.098 0.000 1.217 287 R HN 0.608 nan 8.270 nan 0.000 0.471 288 L N 2.172 123.452 121.223 0.095 0.000 2.477 288 L HA 0.075 4.413 4.340 -0.002 0.000 0.272 288 L C 0.270 177.249 176.870 0.182 0.000 1.157 288 L CA 0.568 55.474 54.840 0.111 0.000 0.889 288 L CB 0.147 42.236 42.059 0.051 0.000 1.158 288 L HN 0.682 nan 8.230 nan 0.000 0.473 289 F N 5.785 125.789 119.950 0.091 0.000 2.274 289 F HA 0.217 4.743 4.527 -0.002 0.000 0.288 289 F C -0.316 175.616 175.800 0.220 0.000 1.069 289 F CA 0.408 58.489 58.000 0.135 0.000 1.343 289 F CB 0.174 39.270 39.000 0.160 0.000 1.089 289 F HN 0.505 nan 8.300 nan 0.000 0.517 290 Y N 0.393 120.732 120.300 0.066 0.000 2.480 290 Y HA 0.366 4.915 4.550 -0.002 0.000 0.329 290 Y C -1.992 173.932 175.900 0.040 0.000 1.127 290 Y CA -1.903 56.165 58.100 -0.053 0.000 1.037 290 Y CB 1.016 39.441 38.460 -0.057 0.000 1.320 290 Y HN -0.027 nan 8.280 nan 0.000 0.446 291 D N 4.224 124.205 120.400 -0.699 0.000 2.440 291 D HA 0.482 5.121 4.640 -0.002 0.000 0.252 291 D C 0.424 176.209 176.300 -0.858 0.000 1.180 291 D CA 0.329 54.004 54.000 -0.542 0.000 0.894 291 D CB 1.625 42.262 40.800 -0.273 0.000 1.111 291 D HN 0.776 nan 8.370 nan 0.000 0.544 292 A N 3.302 125.650 122.820 -0.786 0.000 2.024 292 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 292 A C 2.027 179.475 177.584 -0.227 0.000 1.164 292 A CA 1.869 53.623 52.037 -0.471 0.000 0.643 292 A CB -0.328 18.647 19.000 -0.041 0.000 0.806 292 A HN 0.600 nan 8.150 nan 0.000 0.451 293 A N -0.939 121.765 122.820 -0.193 0.000 2.066 293 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 293 A C 2.079 179.602 177.584 -0.102 0.000 1.157 293 A CA 1.066 53.035 52.037 -0.112 0.000 0.670 293 A CB -0.265 18.677 19.000 -0.097 0.000 0.804 293 A HN 0.360 nan 8.150 nan 0.000 0.453 294 R N -0.459 119.951 120.500 -0.151 0.000 2.246 294 R HA 0.162 4.501 4.340 -0.002 0.000 0.199 294 R C -0.175 176.085 176.300 -0.067 0.000 0.984 294 R CA 0.381 56.418 56.100 -0.105 0.000 1.015 294 R CB -0.092 30.134 30.300 -0.122 0.000 0.930 294 R HN 0.370 nan 8.270 nan 0.000 0.475 295 I N 4.188 124.712 120.570 -0.078 0.000 2.371 295 I HA 0.260 4.429 4.170 -0.002 0.000 0.282 295 I C -2.268 173.940 176.117 0.152 0.000 1.031 295 I CA -3.288 58.025 61.300 0.022 0.000 1.180 295 I CB 0.921 38.901 38.000 -0.034 0.000 1.336 295 I HN -0.241 nan 8.210 nan 0.000 0.467 296 P HA 0.189 nan 4.420 nan 0.000 0.271 296 P C -0.127 177.244 177.300 0.118 0.000 1.216 296 P CA -0.244 62.922 63.100 0.110 0.000 0.776 296 P CB 1.189 32.917 31.700 0.046 0.000 0.881 297 A N 3.369 126.189 122.820 0.000 0.000 2.445 297 A HA 0.130 4.449 4.320 -0.002 0.000 0.242 297 A C 0.265 177.639 177.584 -0.349 0.000 1.075 297 A CA -0.125 51.735 52.037 -0.295 0.000 0.777 297 A CB -0.169 18.690 19.000 -0.235 0.000 1.013 297 A HN 0.581 nan 8.150 nan 0.000 0.493 298 E N 0.920 120.951 120.200 -0.282 0.000 2.129 298 E HA 0.316 4.665 4.350 -0.002 0.000 0.268 298 E C -1.174 175.476 176.600 0.084 0.000 0.900 298 E CA -0.287 56.051 56.400 -0.103 0.000 0.755 298 E CB 0.969 30.727 29.700 0.097 0.000 1.117 298 E HN 0.820 nan 8.360 nan 0.000 0.410 299 H N 1.680 120.867 119.070 0.195 0.000 2.582 299 H HA 0.206 4.761 4.556 -0.002 0.000 0.345 299 H C 0.422 175.706 175.328 -0.074 0.000 1.104 299 H CA -0.858 55.266 56.048 0.126 0.000 1.390 299 H CB 0.882 30.669 29.762 0.041 0.000 1.461 299 H HN 0.394 nan 8.280 nan 0.000 0.551 300 L N 0.784 121.784 121.223 -0.371 0.000 2.464 300 L HA 0.215 4.554 4.340 -0.002 0.000 0.264 300 L C 0.387 176.998 176.870 -0.432 0.000 1.199 300 L CA -0.736 53.506 54.840 -0.997 0.000 0.818 300 L CB 0.701 41.724 42.059 -1.727 0.000 1.102 300 L HN 0.610 nan 8.230 nan 0.000 0.473 301 N N 1.949 120.422 118.700 -0.378 0.000 2.458 301 N HA 0.268 5.007 4.740 -0.002 0.000 0.270 301 N C -1.337 174.041 175.510 -0.220 0.000 1.102 301 N CA -0.285 52.647 53.050 -0.196 0.000 0.967 301 N CB 1.520 39.936 38.487 -0.119 0.000 1.078 301 N HN 0.553 nan 8.380 nan 0.000 0.471 302 V N 4.222 124.052 119.914 -0.140 0.000 2.495 302 V HA 0.245 4.364 4.120 -0.002 0.000 0.298 302 V C 0.301 176.362 176.094 -0.055 0.000 1.031 302 V CA -1.043 61.178 62.300 -0.132 0.000 0.871 302 V CB 1.596 33.378 31.823 -0.067 0.000 0.988 302 V HN 0.686 nan 8.190 nan 0.000 0.432 303 K N 5.463 125.837 120.400 -0.044 0.000 2.397 303 K HA 0.271 4.590 4.320 -0.002 0.000 0.265 303 K C -2.413 174.196 176.600 0.015 0.000 0.982 303 K CA -1.008 55.276 56.287 -0.006 0.000 0.931 303 K CB -0.103 32.404 32.500 0.011 0.000 0.943 303 K HN 0.399 nan 8.250 nan 0.000 0.501 304 P HA -0.044 nan 4.420 nan 0.000 0.269 304 P C 0.813 178.125 177.300 0.019 0.000 1.209 304 P CA -0.099 63.013 63.100 0.020 0.000 0.776 304 P CB 0.615 32.322 31.700 0.013 0.000 0.876 305 L N 1.304 122.534 121.223 0.012 0.000 2.051 305 L HA -0.267 4.072 4.340 -0.002 0.000 0.214 305 L C 2.274 179.122 176.870 -0.037 0.000 1.076 305 L CA 1.885 56.716 54.840 -0.015 0.000 0.758 305 L CB -0.820 41.191 42.059 -0.080 0.000 0.890 305 L HN 0.357 nan 8.230 nan 0.000 0.433 306 E N 0.097 120.274 120.200 -0.040 0.000 2.219 306 E HA -0.220 4.129 4.350 -0.002 0.000 0.198 306 E C 1.701 178.295 176.600 -0.011 0.000 0.998 306 E CA 1.135 57.513 56.400 -0.036 0.000 0.818 306 E CB -0.145 29.539 29.700 -0.025 0.000 0.741 306 E HN 0.530 nan 8.360 nan 0.000 0.477 307 E N -0.079 120.127 120.200 0.010 0.000 2.474 307 E HA 0.066 4.415 4.350 -0.002 0.000 0.195 307 E C -0.083 176.553 176.600 0.059 0.000 1.039 307 E CA -0.145 56.274 56.400 0.031 0.000 0.881 307 E CB 0.318 30.038 29.700 0.034 0.000 0.970 307 E HN 0.296 nan 8.360 nan 0.000 0.486 308 Q N 0.845 120.682 119.800 0.060 0.000 2.293 308 Q HA 0.081 4.420 4.340 -0.002 0.000 0.251 308 Q C -0.130 175.952 176.000 0.137 0.000 0.930 308 Q CA -0.284 55.586 55.803 0.111 0.000 0.893 308 Q CB 0.938 29.744 28.738 0.113 0.000 1.215 308 Q HN 0.228 nan 8.270 nan 0.000 0.425 309 H N 4.459 123.587 119.070 0.097 0.000 2.790 309 H HA 0.029 4.584 4.556 -0.002 0.000 0.358 309 H C -1.628 173.761 175.328 0.102 0.000 1.103 309 H CA -1.633 54.476 56.048 0.102 0.000 1.426 309 H CB 1.168 31.014 29.762 0.139 0.000 1.424 309 H HN 0.489 nan 8.280 nan 0.000 0.599 310 P HA -0.144 nan 4.420 nan 0.000 0.220 310 P C 1.470 178.910 177.300 0.233 0.000 1.144 310 P CA 0.985 64.091 63.100 0.010 0.000 0.800 310 P CB 0.306 31.922 31.700 -0.139 0.000 0.772 311 L N -0.864 120.695 121.223 0.559 0.000 2.509 311 L HA 0.079 4.418 4.340 -0.002 0.000 0.222 311 L C 1.185 178.297 176.870 0.404 0.000 1.123 311 L CA 0.207 55.340 54.840 0.488 0.000 0.856 311 L CB -0.470 41.830 42.059 0.400 0.000 0.985 311 L HN -0.030 nan 8.230 nan 0.000 0.456 312 E N 0.014 120.433 120.200 0.365 0.000 2.376 312 E HA -0.049 4.300 4.350 -0.002 0.000 0.266 312 E C 0.948 177.758 176.600 0.350 0.000 1.009 312 E CA -0.049 56.543 56.400 0.321 0.000 0.902 312 E CB 1.393 31.260 29.700 0.279 0.000 0.972 312 E HN 0.002 nan 8.360 nan 0.000 0.439 313 S N 3.878 119.806 115.700 0.380 0.000 2.389 313 S HA -0.303 4.166 4.470 -0.002 0.000 0.229 313 S C 1.677 176.556 174.600 0.464 0.000 1.048 313 S CA 1.842 60.299 58.200 0.428 0.000 1.117 313 S CB 0.020 63.410 63.200 0.318 0.000 1.020 313 S HN 0.515 nan 8.310 nan 0.000 0.430 314 R N 0.355 121.081 120.500 0.377 0.000 2.120 314 R HA -0.062 4.277 4.340 -0.002 0.000 0.234 314 R C 2.511 179.001 176.300 0.317 0.000 1.123 314 R CA 1.556 57.855 56.100 0.331 0.000 0.975 314 R CB -0.283 30.183 30.300 0.276 0.000 0.866 314 R HN 0.304 nan 8.270 nan 0.000 0.446 315 K N 1.047 121.598 120.400 0.250 0.000 2.001 315 K HA -0.050 4.269 4.320 -0.002 0.000 0.208 315 K C 1.948 178.643 176.600 0.159 0.000 1.048 315 K CA 1.635 58.017 56.287 0.159 0.000 0.932 315 K CB -0.332 32.241 32.500 0.121 0.000 0.715 315 K HN 0.132 nan 8.250 nan 0.000 0.437 316 A N -0.612 122.301 122.820 0.155 0.000 1.933 316 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 316 A C 1.794 179.318 177.584 -0.100 0.000 1.175 316 A CA 1.430 53.448 52.037 -0.033 0.000 0.628 316 A CB -0.918 18.060 19.000 -0.036 0.000 0.814 316 A HN 0.565 nan 8.150 nan 0.000 0.444 317 W N -2.269 119.151 121.300 0.200 0.000 3.256 317 W HA 0.173 4.832 4.660 -0.002 0.000 0.269 317 W C 1.537 178.134 176.519 0.131 0.000 1.310 317 W CA -0.111 57.320 57.345 0.143 0.000 1.673 317 W CB -0.207 29.331 29.460 0.129 0.000 1.115 317 W HN 0.525 nan 8.180 nan 0.000 0.686 318 Y N 2.153 122.579 120.300 0.210 0.000 2.062 318 Y HA -0.408 4.141 4.550 -0.002 0.000 0.276 318 Y C 1.957 177.924 175.900 0.112 0.000 1.189 318 Y CA 2.374 60.557 58.100 0.139 0.000 1.130 318 Y CB -0.517 37.995 38.460 0.087 0.000 0.959 318 Y HN -0.125 nan 8.280 nan 0.000 0.499 319 D N -0.843 119.595 120.400 0.063 0.000 2.144 319 D HA -0.156 4.482 4.640 -0.002 0.000 0.199 319 D C 2.418 178.700 176.300 -0.030 0.000 0.984 319 D CA 1.652 55.620 54.000 -0.053 0.000 0.834 319 D CB -0.476 40.343 40.800 0.032 0.000 0.955 319 D HN 0.343 nan 8.370 nan 0.000 0.465 320 V N 1.417 121.389 119.914 0.096 0.000 2.358 320 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 320 V C 2.551 178.669 176.094 0.039 0.000 1.047 320 V CA 1.696 64.070 62.300 0.122 0.000 1.035 320 V CB -0.814 31.220 31.823 0.350 0.000 0.658 320 V HN 0.168 nan 8.190 nan 0.000 0.452 321 A N 0.695 123.544 122.820 0.049 0.000 1.902 321 A HA -0.102 4.216 4.320 -0.002 0.000 0.217 321 A C 2.422 179.958 177.584 -0.080 0.000 1.181 321 A CA 1.996 54.024 52.037 -0.016 0.000 0.623 321 A CB -1.254 17.759 19.000 0.023 0.000 0.818 321 A HN 0.526 nan 8.150 nan 0.000 0.443 322 G N -0.568 108.128 108.800 -0.172 0.000 2.418 322 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.217 322 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.217 322 G C 1.729 176.566 174.900 -0.105 0.000 1.158 322 G CA 1.444 46.426 45.100 -0.197 0.000 0.771 322 G HN 0.808 nan 8.290 nan 0.000 0.545 323 A N 0.557 123.328 122.820 -0.081 0.000 1.930 323 A HA 0.116 4.434 4.320 -0.002 0.000 0.217 323 A C 2.391 179.951 177.584 -0.039 0.000 1.175 323 A CA 1.100 53.108 52.037 -0.049 0.000 0.627 323 A CB -0.295 18.681 19.000 -0.041 0.000 0.815 323 A HN 0.378 nan 8.150 nan 0.000 0.443 324 I N -0.522 120.020 120.570 -0.046 0.000 2.252 324 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 324 I C 2.391 178.496 176.117 -0.021 0.000 1.102 324 I CA 1.488 62.762 61.300 -0.043 0.000 1.385 324 I CB -0.253 37.712 38.000 -0.057 0.000 1.064 324 I HN 0.294 nan 8.210 nan 0.000 0.414 325 K N 0.225 120.610 120.400 -0.024 0.000 2.147 325 K HA -0.186 4.132 4.320 -0.002 0.000 0.205 325 K C 1.969 178.571 176.600 0.004 0.000 1.049 325 K CA 1.154 57.435 56.287 -0.009 0.000 0.936 325 K CB -0.157 32.332 32.500 -0.018 0.000 0.722 325 K HN 0.150 nan 8.250 nan 0.000 0.446 326 L N 0.065 121.286 121.223 -0.003 0.000 2.313 326 L HA 0.085 4.424 4.340 -0.002 0.000 0.214 326 L C 0.948 177.837 176.870 0.031 0.000 1.119 326 L CA 1.433 56.279 54.840 0.011 0.000 0.809 326 L CB -0.175 41.884 42.059 0.001 0.000 0.933 326 L HN 0.422 nan 8.230 nan 0.000 0.449 327 G N -0.277 108.541 108.800 0.030 0.000 2.160 327 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.251 327 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.251 327 G C 0.187 175.133 174.900 0.077 0.000 1.008 327 G CA 0.442 45.577 45.100 0.058 0.000 0.724 327 G HN 0.451 nan 8.290 nan 0.000 0.514 328 D N -0.423 120.008 120.400 0.052 0.000 2.374 328 D HA 0.301 4.939 4.640 -0.002 0.000 0.240 328 D C 1.268 177.618 176.300 0.085 0.000 1.229 328 D CA -0.660 53.384 54.000 0.073 0.000 0.895 328 D CB -0.020 40.803 40.800 0.040 0.000 1.046 328 D HN 0.077 nan 8.370 nan 0.000 0.498 329 F N 4.702 124.653 119.950 0.001 0.000 2.065 329 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 329 F C 1.816 177.613 175.800 -0.004 0.000 1.112 329 F CA 1.544 59.540 58.000 -0.006 0.000 1.212 329 F CB 0.098 39.097 39.000 -0.002 0.000 0.975 329 F HN 0.379 nan 8.300 nan 0.000 0.476 330 N N 0.307 119.138 118.700 0.218 0.000 2.188 330 N HA -0.151 4.588 4.740 -0.002 0.000 0.184 330 N C 1.843 177.360 175.510 0.012 0.000 1.018 330 N CA 1.195 54.315 53.050 0.117 0.000 0.858 330 N CB -0.714 37.850 38.487 0.128 0.000 0.989 330 N HN 0.297 nan 8.380 nan 0.000 0.426 331 L N 1.301 122.530 121.223 0.010 0.000 2.141 331 L HA 0.076 4.415 4.340 -0.002 0.000 0.209 331 L C 1.927 178.771 176.870 -0.043 0.000 1.094 331 L CA 0.989 55.822 54.840 -0.011 0.000 0.763 331 L CB -0.372 41.685 42.059 -0.002 0.000 0.908 331 L HN 0.070 nan 8.230 nan 0.000 0.437 332 I N -0.803 119.715 120.570 -0.086 0.000 2.202 332 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 332 I C 2.556 178.595 176.117 -0.130 0.000 1.091 332 I CA 1.142 62.372 61.300 -0.118 0.000 1.368 332 I CB -0.623 37.261 38.000 -0.193 0.000 1.058 332 I HN 0.302 nan 8.210 nan 0.000 0.410 333 A N 0.694 123.398 122.820 -0.194 0.000 1.902 333 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 333 A C 2.401 179.946 177.584 -0.065 0.000 1.181 333 A CA 1.961 53.905 52.037 -0.156 0.000 0.623 333 A CB -0.527 18.368 19.000 -0.174 0.000 0.818 333 A HN 0.359 nan 8.150 nan 0.000 0.443 334 K N -0.470 119.904 120.400 -0.044 0.000 2.001 334 K HA -0.153 4.165 4.320 -0.002 0.000 0.208 334 K C 2.222 178.812 176.600 -0.017 0.000 1.048 334 K CA 2.061 58.335 56.287 -0.021 0.000 0.932 334 K CB -0.383 32.110 32.500 -0.010 0.000 0.715 334 K HN 0.620 nan 8.250 nan 0.000 0.437 335 T N -0.777 113.770 114.554 -0.011 0.000 2.821 335 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 335 T C 1.955 176.672 174.700 0.028 0.000 1.046 335 T CA 1.324 63.427 62.100 0.004 0.000 1.139 335 T CB -0.161 68.718 68.868 0.018 0.000 0.871 335 T HN 0.251 nan 8.240 nan 0.000 0.454 336 K N 0.826 121.256 120.400 0.051 0.000 2.057 336 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 336 K C 2.410 179.043 176.600 0.054 0.000 1.050 336 K CA 1.549 57.906 56.287 0.116 0.000 0.935 336 K CB -0.455 32.099 32.500 0.091 0.000 0.715 336 K HN 0.328 nan 8.250 nan 0.000 0.439 337 T N 1.009 115.570 114.554 0.011 0.000 2.788 337 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 337 T C 1.587 176.267 174.700 -0.033 0.000 1.044 337 T CA 1.533 63.629 62.100 -0.007 0.000 1.139 337 T CB -0.138 68.723 68.868 -0.013 0.000 0.867 337 T HN 0.427 nan 8.240 nan 0.000 0.454 338 E N 0.552 120.727 120.200 -0.042 0.000 2.058 338 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 338 E C 2.193 178.721 176.600 -0.120 0.000 0.997 338 E CA 0.971 57.329 56.400 -0.070 0.000 0.801 338 E CB -0.213 29.450 29.700 -0.063 0.000 0.746 338 E HN 0.438 nan 8.360 nan 0.000 0.450 339 L N 0.707 121.839 121.223 -0.151 0.000 2.027 339 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 339 L C 2.150 178.870 176.870 -0.251 0.000 1.074 339 L CA 1.581 56.250 54.840 -0.285 0.000 0.745 339 L CB -0.150 41.643 42.059 -0.443 0.000 0.898 339 L HN 0.149 nan 8.230 nan 0.000 0.433 340 E N -0.585 119.540 120.200 -0.125 0.000 2.150 340 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 340 E C 1.908 178.453 176.600 -0.092 0.000 0.985 340 E CA 1.050 57.402 56.400 -0.080 0.000 0.814 340 E CB 0.045 29.766 29.700 0.035 0.000 0.752 340 E HN 0.450 nan 8.360 nan 0.000 0.466 341 E N 0.826 120.978 120.200 -0.080 0.000 2.107 341 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 341 E C 1.894 178.436 176.600 -0.097 0.000 0.982 341 E CA 1.480 57.837 56.400 -0.071 0.000 0.809 341 E CB -0.229 29.438 29.700 -0.054 0.000 0.756 341 E HN 0.013 nan 8.360 nan 0.000 0.459 342 T N 1.031 115.507 114.554 -0.131 0.000 2.788 342 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 342 T C 1.605 176.204 174.700 -0.168 0.000 1.044 342 T CA 1.282 63.293 62.100 -0.148 0.000 1.139 342 T CB -0.134 68.621 68.868 -0.187 0.000 0.867 342 T HN 0.175 nan 8.240 nan 0.000 0.454 343 Q N 0.871 120.545 119.800 -0.210 0.000 2.046 343 Q HA 0.031 4.370 4.340 -0.002 0.000 0.200 343 Q C 2.566 178.469 176.000 -0.163 0.000 0.975 343 Q CA 1.197 56.862 55.803 -0.230 0.000 0.836 343 Q CB -0.302 28.260 28.738 -0.293 0.000 0.896 343 Q HN 0.504 nan 8.270 nan 0.000 0.428 344 R N 0.677 121.103 120.500 -0.123 0.000 2.091 344 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 344 R C 2.179 178.438 176.300 -0.068 0.000 1.136 344 R CA 1.381 57.433 56.100 -0.081 0.000 0.959 344 R CB -0.118 30.149 30.300 -0.055 0.000 0.856 344 R HN 0.401 nan 8.270 nan 0.000 0.437 345 E N 0.559 120.717 120.200 -0.070 0.000 2.058 345 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 345 E C 2.069 178.641 176.600 -0.046 0.000 0.997 345 E CA 1.122 57.490 56.400 -0.053 0.000 0.801 345 E CB -0.114 29.552 29.700 -0.056 0.000 0.746 345 E HN 0.276 nan 8.360 nan 0.000 0.450 346 L N 0.591 121.776 121.223 -0.063 0.000 2.046 346 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 346 L C 2.563 179.422 176.870 -0.019 0.000 1.077 346 L CA 0.897 55.713 54.840 -0.040 0.000 0.747 346 L CB -0.323 41.694 42.059 -0.071 0.000 0.896 346 L HN 0.081 nan 8.230 nan 0.000 0.432 347 R N 0.536 121.010 120.500 -0.043 0.000 2.081 347 R HA -0.131 4.207 4.340 -0.002 0.000 0.235 347 R C 2.173 178.468 176.300 -0.008 0.000 1.131 347 R CA 1.263 57.350 56.100 -0.022 0.000 0.960 347 R CB -0.528 29.747 30.300 -0.042 0.000 0.856 347 R HN 0.417 nan 8.270 nan 0.000 0.436 348 K N 0.575 120.964 120.400 -0.019 0.000 2.097 348 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 348 K C 2.079 178.678 176.600 -0.002 0.000 1.049 348 K CA 1.246 57.525 56.287 -0.013 0.000 0.933 348 K CB -0.067 32.422 32.500 -0.019 0.000 0.717 348 K HN 0.292 nan 8.250 nan 0.000 0.442 349 E N 1.420 121.620 120.200 0.001 0.000 2.072 349 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 349 E C 1.627 178.241 176.600 0.023 0.000 0.985 349 E CA 1.185 57.590 56.400 0.010 0.000 0.801 349 E CB 0.183 29.889 29.700 0.010 0.000 0.750 349 E HN 0.295 nan 8.360 nan 0.000 0.452 350 E N 0.292 120.514 120.200 0.036 0.000 2.085 350 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 350 E C 2.061 178.685 176.600 0.040 0.000 0.994 350 E CA 1.300 57.732 56.400 0.054 0.000 0.801 350 E CB -0.080 29.672 29.700 0.087 0.000 0.743 350 E HN 0.193 nan 8.360 nan 0.000 0.453 351 E N 1.078 121.296 120.200 0.029 0.000 2.077 351 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 351 E C 1.839 178.449 176.600 0.016 0.000 0.989 351 E CA 1.440 57.853 56.400 0.022 0.000 0.800 351 E CB -0.165 29.542 29.700 0.012 0.000 0.746 351 E HN 0.233 nan 8.360 nan 0.000 0.452 352 A N 0.111 122.938 122.820 0.012 0.000 1.929 352 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 352 A C 2.069 179.660 177.584 0.011 0.000 1.176 352 A CA 1.618 53.660 52.037 0.009 0.000 0.628 352 A CB -0.348 18.655 19.000 0.005 0.000 0.816 352 A HN 0.135 nan 8.150 nan 0.000 0.444 353 K N -0.656 119.753 120.400 0.015 0.000 2.444 353 K HA 0.205 4.524 4.320 -0.002 0.000 0.193 353 K C 0.823 177.433 176.600 0.017 0.000 1.024 353 K CA 0.783 57.079 56.287 0.015 0.000 1.077 353 K CB -0.422 32.089 32.500 0.018 0.000 0.833 353 K HN 0.768 nan 8.250 nan 0.000 0.517 354 G N 1.183 109.995 108.800 0.020 0.000 2.246 354 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.273 354 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.273 354 G C -0.269 174.646 174.900 0.025 0.000 1.055 354 G CA 0.354 45.466 45.100 0.020 0.000 0.851 354 G HN 0.176 nan 8.290 nan 0.000 0.500 355 I N 0.455 121.047 120.570 0.036 0.000 2.648 355 I HA 0.710 4.879 4.170 -0.002 0.000 0.304 355 I C 0.656 176.816 176.117 0.071 0.000 1.009 355 I CA -0.985 60.343 61.300 0.045 0.000 1.114 355 I CB 1.839 39.869 38.000 0.050 0.000 1.293 355 I HN 0.483 nan 8.210 nan 0.000 0.449 356 S N 4.208 119.953 115.700 0.076 0.000 2.526 356 S HA 0.403 4.872 4.470 -0.002 0.000 0.293 356 S C -0.892 173.801 174.600 0.156 0.000 1.092 356 S CA -0.801 57.470 58.200 0.120 0.000 0.980 356 S CB 2.061 65.316 63.200 0.090 0.000 1.048 356 S HN 0.671 nan 8.310 nan 0.000 0.483 357 W N 3.620 124.946 121.300 0.043 0.000 2.303 357 W HA 0.204 4.863 4.660 -0.002 0.000 0.318 357 W C -0.831 175.723 176.519 0.058 0.000 1.362 357 W CA -0.031 57.341 57.345 0.044 0.000 1.234 357 W CB 0.446 29.934 29.460 0.047 0.000 1.248 357 W HN 0.731 nan 8.180 nan 0.000 0.546 358 Q N 5.258 124.703 119.800 -0.591 0.000 2.303 358 Q HA 0.221 4.560 4.340 -0.002 0.000 0.257 358 Q C -0.176 175.529 176.000 -0.492 0.000 0.941 358 Q CA -0.781 54.789 55.803 -0.388 0.000 0.931 358 Q CB 1.511 30.064 28.738 -0.307 0.000 1.215 358 Q HN 0.262 nan 8.270 nan 0.000 0.437 359 R N 1.256 121.715 120.500 -0.068 0.000 2.643 359 R HA 0.037 4.376 4.340 -0.002 0.000 0.270 359 R C 1.122 177.410 176.300 -0.020 0.000 1.061 359 R CA 0.290 56.437 56.100 0.078 0.000 1.107 359 R CB 0.233 30.716 30.300 0.306 0.000 0.999 359 R HN 0.584 nan 8.270 nan 0.000 0.460 360 R N 1.358 121.807 120.500 -0.085 0.000 2.055 360 R HA 0.013 4.352 4.340 -0.002 0.000 0.226 360 R C 0.386 176.604 176.300 -0.137 0.000 1.135 360 R CA 1.249 57.172 56.100 -0.295 0.000 0.959 360 R CB 0.244 30.093 30.300 -0.752 0.000 0.854 360 R HN 0.636 nan 8.270 nan 0.000 0.431 361 W N -1.245 120.200 121.300 0.242 0.000 2.714 361 W HA 0.302 4.961 4.660 -0.002 0.000 0.353 361 W C -0.719 175.680 176.519 -0.200 0.000 0.999 361 W CA -0.450 56.920 57.345 0.042 0.000 1.629 361 W CB 0.200 29.705 29.460 0.075 0.000 1.106 361 W HN -0.127 nan 8.180 nan 0.000 0.545 362 F N 1.363 121.580 119.950 0.444 0.000 2.577 362 F HA 0.561 5.087 4.527 -0.002 0.000 0.318 362 F C 0.333 176.440 175.800 0.513 0.000 1.065 362 F CA -0.970 57.316 58.000 0.476 0.000 0.929 362 F CB 1.440 40.712 39.000 0.453 0.000 1.237 362 F HN -0.570 nan 8.300 nan 0.000 0.468 363 K N 1.053 121.883 120.400 0.716 0.000 2.426 363 K HA 0.318 4.637 4.320 -0.002 0.000 0.251 363 K C -1.651 175.111 176.600 0.270 0.000 0.941 363 K CA -0.851 55.714 56.287 0.464 0.000 0.808 363 K CB 1.992 34.632 32.500 0.233 0.000 1.265 363 K HN 0.656 nan 8.250 nan 0.000 0.432 364 D N 1.456 121.625 120.400 -0.385 0.000 2.347 364 D HA 0.229 4.868 4.640 -0.002 0.000 0.235 364 D C -0.536 175.579 176.300 -0.309 0.000 1.149 364 D CA -0.267 53.255 54.000 -0.796 0.000 0.850 364 D CB 0.051 39.889 40.800 -1.603 0.000 1.061 364 D HN 0.062 nan 8.370 nan 0.000 0.487 365 F N 1.029 120.855 119.950 -0.205 0.000 2.394 365 F HA 0.191 4.717 4.527 -0.002 0.000 0.340 365 F C 0.985 176.799 175.800 0.023 0.000 1.105 365 F CA -0.775 57.200 58.000 -0.042 0.000 1.124 365 F CB 1.114 40.166 39.000 0.086 0.000 1.145 365 F HN 0.228 nan 8.300 nan 0.000 0.505 366 D N 2.729 123.182 120.400 0.089 0.000 2.396 366 D HA 0.079 4.718 4.640 -0.002 0.000 0.225 366 D C 0.039 176.441 176.300 0.169 0.000 1.121 366 D CA -0.107 53.949 54.000 0.093 0.000 0.853 366 D CB 0.324 41.115 40.800 -0.013 0.000 1.043 366 D HN 0.389 nan 8.370 nan 0.000 0.500 367 Y N 1.250 121.622 120.300 0.120 0.000 2.490 367 Y HA 0.008 4.557 4.550 -0.002 0.000 0.281 367 Y C 1.473 177.444 175.900 0.118 0.000 1.174 367 Y CA -0.177 58.029 58.100 0.177 0.000 1.295 367 Y CB -0.226 38.425 38.460 0.320 0.000 1.062 367 Y HN 0.238 nan 8.280 nan 0.000 0.522 368 S N -1.182 114.635 115.700 0.195 0.000 2.579 368 S HA 0.050 4.519 4.470 -0.002 0.000 0.275 368 S C 1.360 176.011 174.600 0.084 0.000 1.345 368 S CA -0.421 57.853 58.200 0.124 0.000 1.031 368 S CB 1.427 64.672 63.200 0.075 0.000 0.892 368 S HN 0.055 nan 8.310 nan 0.000 0.529 369 V N 1.336 121.292 119.914 0.071 0.000 2.594 369 V HA -0.046 4.072 4.120 -0.002 0.000 0.253 369 V C 1.615 177.726 176.094 0.029 0.000 1.069 369 V CA 1.789 64.117 62.300 0.047 0.000 1.082 369 V CB -1.414 30.434 31.823 0.041 0.000 0.680 369 V HN 1.089 nan 8.190 nan 0.000 0.469 370 T N -1.024 113.547 114.554 0.028 0.000 3.401 370 T HA 0.386 4.735 4.350 -0.002 0.000 0.341 370 T C -2.270 172.437 174.700 0.011 0.000 1.674 370 T CA -1.555 60.554 62.100 0.015 0.000 1.600 370 T CB 0.943 69.820 68.868 0.014 0.000 0.974 370 T HN 0.234 nan 8.240 nan 0.000 0.672 371 P HA 0.208 nan 4.420 nan 0.000 0.272 371 P C -0.086 177.202 177.300 -0.020 0.000 1.223 371 P CA -0.283 62.814 63.100 -0.006 0.000 0.784 371 P CB 0.970 32.660 31.700 -0.015 0.000 0.923 372 E N 0.991 121.173 120.200 -0.030 0.000 2.442 372 E HA -0.063 4.286 4.350 -0.002 0.000 0.262 372 E C 0.934 177.508 176.600 -0.042 0.000 1.004 372 E CA 0.166 56.545 56.400 -0.034 0.000 0.928 372 E CB 0.282 29.956 29.700 -0.043 0.000 0.937 372 E HN 0.450 nan 8.360 nan 0.000 0.446 373 E N 1.511 121.691 120.200 -0.034 0.000 2.463 373 E HA -0.122 4.227 4.350 -0.002 0.000 0.201 373 E C 1.344 177.915 176.600 -0.047 0.000 1.045 373 E CA 0.638 57.016 56.400 -0.036 0.000 0.872 373 E CB 0.060 29.744 29.700 -0.027 0.000 0.797 373 E HN 0.704 nan 8.360 nan 0.000 0.538 374 G N 0.415 109.181 108.800 -0.057 0.000 2.944 374 G HA2 0.324 4.282 3.960 -0.002 0.000 0.223 374 G HA3 0.324 4.282 3.960 -0.002 0.000 0.223 374 G C 0.425 175.264 174.900 -0.101 0.000 1.071 374 G CA 0.200 45.259 45.100 -0.067 0.000 0.806 374 G HN 0.237 nan 8.290 nan 0.000 0.538 375 A N 0.372 123.123 122.820 -0.115 0.000 2.366 375 A HA 0.661 4.980 4.320 -0.002 0.000 0.249 375 A C 0.213 177.657 177.584 -0.233 0.000 1.084 375 A CA -0.290 51.641 52.037 -0.175 0.000 0.794 375 A CB 0.344 19.248 19.000 -0.160 0.000 1.034 375 A HN 0.248 nan 8.150 nan 0.000 0.491 376 L N 1.124 122.107 121.223 -0.400 0.000 2.417 376 L HA 0.385 4.724 4.340 -0.002 0.000 0.268 376 L C -0.332 176.284 176.870 -0.424 0.000 1.158 376 L CA -0.392 54.110 54.840 -0.563 0.000 0.819 376 L CB 0.900 42.249 42.059 -1.183 0.000 1.112 376 L HN 0.419 nan 8.230 nan 0.000 0.458 377 V N 2.196 121.996 119.914 -0.190 0.000 2.769 377 V HA 0.435 4.554 4.120 -0.002 0.000 0.312 377 V C -1.992 174.185 176.094 0.137 0.000 1.061 377 V CA -1.596 60.688 62.300 -0.028 0.000 0.931 377 V CB 1.822 33.610 31.823 -0.057 0.000 1.010 377 V HN 0.683 nan 8.190 nan 0.000 0.433 378 P HA 0.173 nan 4.420 nan 0.000 0.271 378 P C -0.606 176.665 177.300 -0.048 0.000 1.233 378 P CA -0.198 62.820 63.100 -0.137 0.000 0.789 378 P CB 0.890 32.216 31.700 -0.624 0.000 0.951 379 E N 0.930 121.114 120.200 -0.026 0.000 2.312 379 E HA 0.112 4.461 4.350 -0.002 0.000 0.259 379 E C 1.376 177.967 176.600 -0.015 0.000 1.122 379 E CA -0.567 55.829 56.400 -0.006 0.000 0.922 379 E CB 0.692 30.395 29.700 0.004 0.000 1.109 379 E HN 0.323 nan 8.360 nan 0.000 0.442 380 K N 0.653 121.047 120.400 -0.009 0.000 2.000 380 K HA -0.159 4.160 4.320 -0.002 0.000 0.218 380 K C 0.707 177.303 176.600 -0.007 0.000 1.053 380 K CA 1.656 57.938 56.287 -0.009 0.000 0.946 380 K CB -0.011 32.484 32.500 -0.009 0.000 0.723 380 K HN 0.366 nan 8.250 nan 0.000 0.446 381 D N 1.715 122.112 120.400 -0.006 0.000 2.504 381 D HA -0.014 4.625 4.640 -0.002 0.000 0.243 381 D C -0.533 175.770 176.300 0.005 0.000 1.203 381 D CA 0.204 54.201 54.000 -0.006 0.000 0.847 381 D CB -0.667 40.127 40.800 -0.010 0.000 0.973 381 D HN 0.221 nan 8.370 nan 0.000 0.490 382 D N 0.072 120.483 120.400 0.018 0.000 2.583 382 D HA -0.080 4.559 4.640 -0.002 0.000 0.232 382 D C 1.260 177.601 176.300 0.069 0.000 1.128 382 D CA 0.563 54.596 54.000 0.054 0.000 0.859 382 D CB 1.003 41.859 40.800 0.094 0.000 1.169 382 D HN -0.144 nan 8.370 nan 0.000 0.481 383 T N 3.504 118.106 114.554 0.078 0.000 2.777 383 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 383 T C 1.488 176.241 174.700 0.087 0.000 1.040 383 T CA 0.678 62.815 62.100 0.062 0.000 1.141 383 T CB -0.406 68.498 68.868 0.061 0.000 0.868 383 T HN 0.526 nan 8.240 nan 0.000 0.444 384 F N 1.989 121.941 119.950 0.004 0.000 2.095 384 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 384 F C 1.917 177.682 175.800 -0.059 0.000 1.104 384 F CA 0.976 58.932 58.000 -0.073 0.000 1.232 384 F CB -0.708 38.223 39.000 -0.115 0.000 0.987 384 F HN 0.053 nan 8.300 nan 0.000 0.475 385 L N 0.661 121.850 121.223 -0.056 0.000 2.042 385 L HA -0.291 4.048 4.340 -0.002 0.000 0.210 385 L C 2.660 179.409 176.870 -0.202 0.000 1.076 385 L CA 2.242 56.992 54.840 -0.151 0.000 0.749 385 L CB -0.889 41.204 42.059 0.055 0.000 0.893 385 L HN 0.245 nan 8.230 nan 0.000 0.432 386 K N 0.266 120.591 120.400 -0.126 0.000 2.103 386 K HA -0.125 4.194 4.320 -0.002 0.000 0.204 386 K C 1.968 178.470 176.600 -0.163 0.000 1.052 386 K CA 1.220 57.435 56.287 -0.121 0.000 0.945 386 K CB -0.298 32.155 32.500 -0.077 0.000 0.722 386 K HN 0.274 nan 8.250 nan 0.000 0.443 387 L N 0.917 122.026 121.223 -0.190 0.000 2.131 387 L HA 0.011 4.350 4.340 -0.002 0.000 0.206 387 L C 2.837 179.545 176.870 -0.271 0.000 1.087 387 L CA 0.891 55.616 54.840 -0.192 0.000 0.767 387 L CB -0.569 41.409 42.059 -0.134 0.000 0.917 387 L HN 0.332 nan 8.230 nan 0.000 0.441 388 A N -0.636 121.912 122.820 -0.453 0.000 1.930 388 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 388 A C 2.556 179.947 177.584 -0.323 0.000 1.175 388 A CA 1.968 53.697 52.037 -0.514 0.000 0.627 388 A CB -0.586 17.849 19.000 -0.941 0.000 0.815 388 A HN 0.338 nan 8.150 nan 0.000 0.443 389 S N -0.392 115.147 115.700 -0.269 0.000 2.368 389 S HA -0.023 4.446 4.470 -0.002 0.000 0.224 389 S C 2.162 176.669 174.600 -0.155 0.000 1.029 389 S CA 1.494 59.586 58.200 -0.179 0.000 0.988 389 S CB -0.440 62.677 63.200 -0.138 0.000 0.838 389 S HN 0.793 nan 8.310 nan 0.000 0.462 390 A N 0.837 123.563 122.820 -0.156 0.000 1.933 390 A HA 0.045 4.364 4.320 -0.002 0.000 0.218 390 A C 2.040 179.535 177.584 -0.148 0.000 1.175 390 A CA 1.505 53.463 52.037 -0.133 0.000 0.628 390 A CB -0.595 18.332 19.000 -0.122 0.000 0.814 390 A HN 0.577 nan 8.150 nan 0.000 0.444 391 L N -0.998 120.113 121.223 -0.187 0.000 2.509 391 L HA 0.192 4.531 4.340 -0.002 0.000 0.222 391 L C 0.613 177.339 176.870 -0.240 0.000 1.123 391 L CA 1.316 56.016 54.840 -0.232 0.000 0.856 391 L CB -0.702 41.192 42.059 -0.275 0.000 0.985 391 L HN 0.553 nan 8.230 nan 0.000 0.456 392 N N -0.955 117.628 118.700 -0.195 0.000 2.783 392 N HA -0.246 4.493 4.740 -0.002 0.000 0.247 392 N C -0.601 174.810 175.510 -0.166 0.000 1.089 392 N CA 0.888 53.842 53.050 -0.160 0.000 0.690 392 N CB -1.626 36.780 38.487 -0.136 0.000 0.991 392 N HN 0.360 nan 8.380 nan 0.000 0.552 393 L N 0.365 121.472 121.223 -0.195 0.000 2.312 393 L HA 0.553 4.891 4.340 -0.002 0.000 0.281 393 L C 0.572 177.376 176.870 -0.110 0.000 1.070 393 L CA -0.188 54.556 54.840 -0.159 0.000 0.805 393 L CB 1.326 43.274 42.059 -0.185 0.000 1.174 393 L HN 0.239 nan 8.230 nan 0.000 0.434 394 S N 1.573 117.258 115.700 -0.024 0.000 2.560 394 S HA 0.095 4.564 4.470 -0.002 0.000 0.284 394 S C 1.059 175.712 174.600 0.088 0.000 1.327 394 S CA 0.201 58.421 58.200 0.033 0.000 1.055 394 S CB 0.416 63.661 63.200 0.074 0.000 0.868 394 S HN 0.843 nan 8.310 nan 0.000 0.506 395 T N 1.780 116.406 114.554 0.121 0.000 3.122 395 T HA 0.299 4.648 4.350 -0.002 0.000 0.250 395 T C 0.403 175.357 174.700 0.424 0.000 1.067 395 T CA -0.218 62.042 62.100 0.267 0.000 0.966 395 T CB -0.110 68.876 68.868 0.197 0.000 1.002 395 T HN 0.541 nan 8.240 nan 0.000 0.542 396 K N 1.602 122.178 120.400 0.293 0.000 2.117 396 K HA 0.296 4.615 4.320 -0.002 0.000 0.240 396 K C -0.148 176.638 176.600 0.310 0.000 1.031 396 K CA -0.558 55.881 56.287 0.253 0.000 0.909 396 K CB 0.376 32.980 32.500 0.173 0.000 1.097 396 K HN 0.103 nan 8.250 nan 0.000 0.492 397 N N 0.545 119.382 118.700 0.229 0.000 3.115 397 N HA 0.067 4.806 4.740 -0.002 0.000 0.305 397 N C -0.805 174.959 175.510 0.424 0.000 1.305 397 N CA -0.461 52.770 53.050 0.302 0.000 1.154 397 N CB 0.316 38.894 38.487 0.152 0.000 1.454 397 N HN 0.420 nan 8.380 nan 0.000 0.551 398 A N 1.022 124.063 122.820 0.369 0.000 2.256 398 A HA 0.571 4.890 4.320 -0.002 0.000 0.318 398 A C -2.265 175.341 177.584 0.037 0.000 1.103 398 A CA -1.647 50.564 52.037 0.289 0.000 0.860 398 A CB 0.376 19.472 19.000 0.161 0.000 1.182 398 A HN 0.097 nan 8.150 nan 0.000 0.501 399 P HA 0.056 nan 4.420 nan 0.000 0.265 399 P C -0.281 176.811 177.300 -0.347 0.000 1.187 399 P CA 0.321 62.856 63.100 -0.941 0.000 0.766 399 P CB 0.319 31.662 31.700 -0.594 0.000 0.820 400 S N 2.140 117.668 115.700 -0.286 0.000 2.593 400 S HA 0.258 4.727 4.470 -0.002 0.000 0.300 400 S C 1.586 176.208 174.600 0.036 0.000 1.267 400 S CA 1.165 59.351 58.200 -0.023 0.000 1.065 400 S CB -0.687 62.527 63.200 0.023 0.000 0.807 400 S HN 0.933 nan 8.310 nan 0.000 0.499 401 G N 2.769 111.655 108.800 0.143 0.000 2.175 401 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.244 401 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.244 401 G C 0.179 175.209 174.900 0.217 0.000 0.982 401 G CA 0.083 45.340 45.100 0.262 0.000 0.641 401 G HN 0.756 nan 8.290 nan 0.000 0.527 402 T N 1.999 116.617 114.554 0.106 0.000 2.888 402 T HA 0.485 4.834 4.350 -0.002 0.000 0.301 402 T C 0.855 175.590 174.700 0.058 0.000 1.001 402 T CA 0.246 62.391 62.100 0.074 0.000 1.147 402 T CB 0.939 69.839 68.868 0.053 0.000 0.931 402 T HN 0.357 nan 8.240 nan 0.000 0.541 403 L N 2.864 124.109 121.223 0.036 0.000 2.360 403 L HA 0.441 4.780 4.340 -0.002 0.000 0.271 403 L C 0.361 177.226 176.870 -0.008 0.000 1.057 403 L CA -1.341 53.489 54.840 -0.016 0.000 0.803 403 L CB 1.013 43.050 42.059 -0.038 0.000 1.207 403 L HN 0.309 nan 8.230 nan 0.000 0.445 404 V N 2.076 121.973 119.914 -0.028 0.000 2.584 404 V HA 0.113 4.232 4.120 -0.002 0.000 0.303 404 V C 1.193 177.282 176.094 -0.008 0.000 1.035 404 V CA 1.736 64.027 62.300 -0.015 0.000 1.172 404 V CB 0.101 31.905 31.823 -0.032 0.000 0.896 404 V HN 1.145 nan 8.190 nan 0.000 0.486 405 G N 3.844 112.648 108.800 0.006 0.000 2.284 405 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.230 405 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.230 405 G C 0.026 174.934 174.900 0.013 0.000 1.021 405 G CA 0.036 45.140 45.100 0.007 0.000 0.619 405 G HN 0.674 nan 8.290 nan 0.000 0.510 406 D N 0.509 120.919 120.400 0.017 0.000 2.390 406 D HA 0.244 4.883 4.640 -0.002 0.000 0.236 406 D C 1.470 177.787 176.300 0.028 0.000 1.189 406 D CA 0.476 54.490 54.000 0.023 0.000 0.887 406 D CB 0.614 41.431 40.800 0.029 0.000 1.198 406 D HN 0.384 nan 8.370 nan 0.000 0.444 407 K N 0.991 121.407 120.400 0.027 0.000 2.044 407 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 407 K C 1.283 177.907 176.600 0.041 0.000 1.049 407 K CA 1.303 57.608 56.287 0.030 0.000 0.927 407 K CB 0.155 32.671 32.500 0.027 0.000 0.713 407 K HN 0.305 nan 8.250 nan 0.000 0.443 408 E N 0.725 120.952 120.200 0.046 0.000 2.153 408 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 408 E C 1.588 178.232 176.600 0.074 0.000 0.988 408 E CA 1.397 57.835 56.400 0.063 0.000 0.811 408 E CB -0.195 29.538 29.700 0.056 0.000 0.746 408 E HN 0.494 nan 8.360 nan 0.000 0.466 409 D N 0.218 120.656 120.400 0.062 0.000 2.317 409 D HA -0.052 4.587 4.640 -0.002 0.000 0.211 409 D C 1.231 177.566 176.300 0.058 0.000 0.966 409 D CA 0.468 54.508 54.000 0.066 0.000 0.876 409 D CB 0.154 40.986 40.800 0.052 0.000 0.927 409 D HN -0.040 nan 8.370 nan 0.000 0.519 410 R N 0.086 120.615 120.500 0.048 0.000 2.356 410 R HA 0.123 4.462 4.340 -0.002 0.000 0.234 410 R C 0.318 176.644 176.300 0.043 0.000 0.929 410 R CA -0.198 55.926 56.100 0.041 0.000 1.084 410 R CB 0.193 30.511 30.300 0.031 0.000 1.105 410 R HN 0.007 nan 8.270 nan 0.000 0.515 411 K N 2.277 122.710 120.400 0.054 0.000 2.379 411 K HA 0.014 4.333 4.320 -0.002 0.000 0.284 411 K C -0.428 176.202 176.600 0.050 0.000 1.044 411 K CA 0.007 56.327 56.287 0.055 0.000 0.974 411 K CB 0.596 33.139 32.500 0.070 0.000 0.962 411 K HN 0.064 nan 8.250 nan 0.000 0.474 412 E N 3.022 123.246 120.200 0.040 0.000 2.415 412 E HA -0.102 4.246 4.350 -0.002 0.000 0.262 412 E C -0.367 176.254 176.600 0.036 0.000 1.038 412 E CA 0.488 56.909 56.400 0.035 0.000 0.921 412 E CB 0.329 30.045 29.700 0.028 0.000 0.950 412 E HN 0.799 nan 8.360 nan 0.000 0.438 413 D N 0.863 121.283 120.400 0.033 0.000 2.686 413 D HA -0.245 4.394 4.640 -0.002 0.000 0.235 413 D C -0.756 175.565 176.300 0.036 0.000 1.160 413 D CA 0.286 54.304 54.000 0.031 0.000 0.645 413 D CB -1.330 39.484 40.800 0.024 0.000 1.039 413 D HN 0.067 nan 8.370 nan 0.000 0.423 414 L N 1.072 122.323 121.223 0.047 0.000 2.275 414 L HA 0.357 4.696 4.340 -0.002 0.000 0.288 414 L C 0.725 177.628 176.870 0.055 0.000 1.046 414 L CA -0.332 54.542 54.840 0.058 0.000 0.805 414 L CB 1.655 43.763 42.059 0.082 0.000 1.193 414 L HN 0.297 nan 8.230 nan 0.000 0.426 415 S N 2.659 118.382 115.700 0.039 0.000 2.617 415 S HA 0.442 4.911 4.470 -0.002 0.000 0.259 415 S C 0.304 174.918 174.600 0.023 0.000 1.301 415 S CA -0.484 57.728 58.200 0.021 0.000 0.984 415 S CB 0.851 64.044 63.200 -0.012 0.000 0.954 415 S HN 0.656 nan 8.310 nan 0.000 0.572 416 S N 0.339 116.036 115.700 -0.006 0.000 2.569 416 S HA 0.363 4.832 4.470 -0.002 0.000 0.215 416 S C -0.540 173.946 174.600 -0.189 0.000 1.096 416 S CA -0.532 57.651 58.200 -0.029 0.000 1.183 416 S CB -0.458 62.841 63.200 0.165 0.000 1.324 416 S HN 0.602 nan 8.310 nan 0.000 0.421 417 I N 2.969 123.335 120.570 -0.340 0.000 2.331 417 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 417 I C -0.260 175.467 176.117 -0.650 0.000 0.998 417 I CA -0.389 60.701 61.300 -0.350 0.000 1.267 417 I CB 0.745 38.574 38.000 -0.284 0.000 1.386 417 I HN 0.296 nan 8.210 nan 0.000 0.476 418 H N 4.277 123.255 119.070 -0.153 0.000 2.600 418 H HA 0.236 4.791 4.556 -0.002 0.000 0.357 418 H C -1.330 173.765 175.328 -0.388 0.000 1.106 418 H CA -0.747 55.111 56.048 -0.317 0.000 1.193 418 H CB 1.494 31.145 29.762 -0.185 0.000 1.594 418 H HN 0.491 nan 8.280 nan 0.000 0.526 419 W N 2.661 123.677 121.300 -0.473 0.000 2.272 419 W HA 0.366 5.025 4.660 -0.002 0.000 0.318 419 W C 0.521 177.098 176.519 0.096 0.000 1.255 419 W CA -0.351 56.904 57.345 -0.150 0.000 1.200 419 W CB 0.749 30.011 29.460 -0.329 0.000 1.170 419 W HN 0.166 nan 8.180 nan 0.000 0.549 420 R N 2.995 123.795 120.500 0.500 0.000 2.686 420 R HA 0.336 4.675 4.340 -0.002 0.000 0.286 420 R C -1.048 175.562 176.300 0.517 0.000 0.969 420 R CA -1.419 54.895 56.100 0.356 0.000 0.898 420 R CB 1.480 31.714 30.300 -0.109 0.000 1.183 420 R HN 0.395 nan 8.270 nan 0.000 0.456 421 F N 2.538 122.620 119.950 0.220 0.000 2.484 421 F HA 0.136 4.662 4.527 -0.002 0.000 0.360 421 F C -0.022 175.723 175.800 -0.090 0.000 1.101 421 F CA -0.044 57.881 58.000 -0.125 0.000 1.251 421 F CB 0.822 39.755 39.000 -0.113 0.000 1.132 421 F HN 0.176 nan 8.300 nan 0.000 0.570 422 Q N 6.039 125.408 119.800 -0.718 0.000 2.508 422 Q HA 0.156 4.495 4.340 -0.002 0.000 0.247 422 Q C 1.048 176.447 176.000 -1.000 0.000 1.047 422 Q CA -0.482 54.978 55.803 -0.570 0.000 0.783 422 Q CB 1.254 29.890 28.738 -0.169 0.000 1.172 422 Q HN 0.764 nan 8.270 nan 0.000 0.515 423 R N 2.101 121.893 120.500 -1.180 0.000 2.154 423 R HA -0.219 4.120 4.340 -0.002 0.000 0.248 423 R C 0.850 176.923 176.300 -0.378 0.000 1.155 423 R CA 1.952 57.513 56.100 -0.898 0.000 0.979 423 R CB 0.285 30.301 30.300 -0.473 0.000 0.869 423 R HN 0.402 nan 8.270 nan 0.000 0.452 424 E N 0.014 120.051 120.200 -0.272 0.000 2.118 424 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 424 E C 1.901 178.453 176.600 -0.081 0.000 0.992 424 E CA 1.491 57.808 56.400 -0.138 0.000 0.804 424 E CB -0.244 29.397 29.700 -0.098 0.000 0.741 424 E HN 0.355 nan 8.360 nan 0.000 0.458 425 L N -0.297 120.891 121.223 -0.058 0.000 2.141 425 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 425 L C 2.330 179.334 176.870 0.224 0.000 1.094 425 L CA 0.917 55.821 54.840 0.106 0.000 0.763 425 L CB -0.420 41.755 42.059 0.193 0.000 0.908 425 L HN 0.411 nan 8.230 nan 0.000 0.437 426 W N 1.542 122.773 121.300 -0.116 0.000 2.453 426 W HA -0.146 4.513 4.660 -0.002 0.000 0.289 426 W C 1.704 178.171 176.519 -0.087 0.000 1.215 426 W CA 0.849 58.070 57.345 -0.207 0.000 1.297 426 W CB 0.074 29.360 29.460 -0.290 0.000 1.113 426 W HN 0.220 nan 8.180 nan 0.000 0.551 427 D N 0.912 121.188 120.400 -0.206 0.000 2.117 427 D HA -0.230 4.409 4.640 -0.002 0.000 0.197 427 D C 1.718 177.870 176.300 -0.247 0.000 0.987 427 D CA 1.974 55.812 54.000 -0.271 0.000 0.829 427 D CB -0.498 40.222 40.800 -0.134 0.000 0.961 427 D HN 0.557 nan 8.370 nan 0.000 0.460 428 E N 1.011 121.126 120.200 -0.142 0.000 2.437 428 E HA 0.023 4.372 4.350 -0.002 0.000 0.189 428 E C 0.210 176.766 176.600 -0.074 0.000 1.054 428 E CA -0.300 56.043 56.400 -0.095 0.000 0.874 428 E CB 0.007 29.680 29.700 -0.045 0.000 1.011 428 E HN -0.039 nan 8.360 nan 0.000 0.474 429 E N 2.420 122.544 120.200 -0.127 0.000 2.480 429 E HA -0.070 4.278 4.350 -0.002 0.000 0.258 429 E C 0.109 176.666 176.600 -0.072 0.000 0.984 429 E CA 0.445 56.828 56.400 -0.028 0.000 0.930 429 E CB 0.910 30.534 29.700 -0.127 0.000 0.936 429 E HN 0.134 nan 8.360 nan 0.000 0.466 430 K N 3.345 123.752 120.400 0.011 0.000 2.354 430 K HA 0.126 4.445 4.320 -0.002 0.000 0.194 430 K C 0.841 177.464 176.600 0.039 0.000 1.045 430 K CA 0.407 56.697 56.287 0.005 0.000 1.026 430 K CB 0.585 33.094 32.500 0.014 0.000 0.866 430 K HN 0.485 nan 8.250 nan 0.000 0.530 431 E N 0.212 120.463 120.200 0.084 0.000 2.357 431 E HA 0.132 4.481 4.350 -0.002 0.000 0.202 431 E C 0.148 176.846 176.600 0.163 0.000 0.855 431 E CA -0.147 56.334 56.400 0.134 0.000 1.048 431 E CB 0.629 30.443 29.700 0.191 0.000 1.037 431 E HN -0.021 nan 8.360 nan 0.000 0.499 432 I N 3.456 124.139 120.570 0.189 0.000 2.588 432 I HA 0.062 4.231 4.170 -0.002 0.000 0.283 432 I C 0.500 176.763 176.117 0.244 0.000 1.119 432 I CA 0.085 61.553 61.300 0.280 0.000 1.419 432 I CB 0.435 38.768 38.000 0.556 0.000 1.394 432 I HN -0.102 nan 8.210 nan 0.000 0.562 433 V N 5.218 125.277 119.914 0.242 0.000 3.160 433 V HA 0.664 4.783 4.120 -0.002 0.000 0.310 433 V C -0.443 175.777 176.094 0.210 0.000 1.181 433 V CA -0.977 61.443 62.300 0.201 0.000 1.047 433 V CB 2.262 34.152 31.823 0.112 0.000 1.068 433 V HN 0.539 nan 8.190 nan 0.000 0.441 434 L N 0.000 121.327 121.223 0.174 0.000 2.949 434 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 434 L CA 0.000 54.893 54.840 0.088 0.000 0.813 434 L CB 0.000 42.108 42.059 0.081 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502