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 2qoh_1_B DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKXXX DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIITEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSRL MTGDTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELG 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 228 G C 0.000 174.832 174.900 -0.113 0.000 0.946 228 G CA 0.000 44.909 45.100 -0.318 0.000 0.502 229 S N -0.308 115.379 115.700 -0.022 0.000 2.661 229 S HA 0.673 5.142 4.470 -0.002 0.000 0.285 229 S C -1.796 172.845 174.600 0.068 0.000 1.138 229 S CA -0.879 57.334 58.200 0.021 0.000 0.855 229 S CB 2.266 65.485 63.200 0.032 0.000 1.136 229 S HN 0.405 nan 8.310 nan 0.000 0.484 230 P HA -0.117 nan 4.420 nan 0.000 0.218 230 P C 0.473 177.814 177.300 0.069 0.000 1.154 230 P CA 1.381 64.513 63.100 0.053 0.000 0.872 230 P CB 0.050 31.770 31.700 0.034 0.000 0.790 231 N N -2.831 115.915 118.700 0.076 0.000 2.314 231 N HA 0.023 4.762 4.740 -0.002 0.000 0.200 231 N C -0.208 175.355 175.510 0.089 0.000 1.135 231 N CA -0.282 52.806 53.050 0.064 0.000 0.835 231 N CB -0.530 37.984 38.487 0.045 0.000 0.989 231 N HN 0.145 nan 8.380 nan 0.000 0.478 232 Y N 1.091 121.392 120.300 0.001 0.000 2.511 232 Y HA 0.212 4.761 4.550 -0.002 0.000 0.332 232 Y C -0.332 175.567 175.900 -0.001 0.000 1.177 232 Y CA -0.016 58.084 58.100 -0.001 0.000 1.422 232 Y CB 0.471 38.926 38.460 -0.008 0.000 1.271 232 Y HN 0.001 nan 8.280 nan 0.000 0.550 233 D N 5.952 125.871 120.400 -0.802 0.000 2.602 233 D HA 0.101 4.740 4.640 -0.002 0.000 0.245 233 D C 0.233 176.013 176.300 -0.868 0.000 1.325 233 D CA -0.532 53.095 54.000 -0.622 0.000 0.952 233 D CB 1.174 41.830 40.800 -0.240 0.000 1.317 233 D HN 0.798 nan 8.370 nan 0.000 0.577 234 K N 1.792 121.648 120.400 -0.907 0.000 2.286 234 K HA -0.147 4.172 4.320 -0.002 0.000 0.203 234 K C 0.935 177.215 176.600 -0.534 0.000 1.045 234 K CA 1.042 56.930 56.287 -0.665 0.000 0.935 234 K CB -0.033 32.175 32.500 -0.487 0.000 0.737 234 K HN 0.399 nan 8.250 nan 0.000 0.460 235 W N 1.659 122.840 121.300 -0.197 0.000 2.872 235 W HA 0.162 4.821 4.660 -0.002 0.000 0.266 235 W C 0.249 176.686 176.519 -0.137 0.000 1.276 235 W CA -0.712 56.553 57.345 -0.134 0.000 1.471 235 W CB 0.528 29.917 29.460 -0.118 0.000 1.071 235 W HN -0.126 nan 8.180 nan 0.000 0.619 236 E N 1.511 121.731 120.200 0.033 0.000 2.299 236 E HA 0.127 4.476 4.350 -0.002 0.000 0.272 236 E C -0.109 176.481 176.600 -0.018 0.000 1.043 236 E CA 0.644 57.036 56.400 -0.013 0.000 0.895 236 E CB 0.656 30.319 29.700 -0.062 0.000 1.011 236 E HN 0.121 nan 8.360 nan 0.000 0.432 237 M N 1.704 121.296 119.600 -0.013 0.000 2.644 237 M HA 0.214 4.692 4.480 -0.002 0.000 0.316 237 M C 0.217 176.516 176.300 -0.002 0.000 1.200 237 M CA -0.942 54.353 55.300 -0.008 0.000 0.944 237 M CB 1.489 34.034 32.600 -0.091 0.000 1.691 237 M HN 0.098 nan 8.290 nan 0.000 0.471 238 E N 1.433 121.654 120.200 0.034 0.000 2.259 238 E HA 0.102 4.451 4.350 -0.002 0.000 0.281 238 E C 0.621 177.233 176.600 0.019 0.000 1.037 238 E CA 0.004 56.420 56.400 0.026 0.000 0.854 238 E CB 0.868 30.604 29.700 0.060 0.000 1.051 238 E HN 0.548 nan 8.360 nan 0.000 0.409 239 R N 1.117 121.595 120.500 -0.036 0.000 2.127 239 R HA -0.150 4.188 4.340 -0.002 0.000 0.238 239 R C 1.673 178.010 176.300 0.061 0.000 1.134 239 R CA 1.857 57.929 56.100 -0.047 0.000 0.975 239 R CB -0.940 29.215 30.300 -0.242 0.000 0.865 239 R HN 0.458 nan 8.270 nan 0.000 0.447 240 T N -1.825 112.756 114.554 0.045 0.000 3.113 240 T HA -0.032 4.317 4.350 -0.002 0.000 0.263 240 T C 0.808 175.570 174.700 0.102 0.000 1.143 240 T CA 1.082 63.222 62.100 0.067 0.000 1.090 240 T CB -0.071 68.825 68.868 0.047 0.000 0.922 240 T HN 0.126 nan 8.240 nan 0.000 0.521 241 D N 0.490 120.968 120.400 0.129 0.000 2.355 241 D HA 0.187 4.826 4.640 -0.002 0.000 0.218 241 D C 0.137 176.572 176.300 0.226 0.000 1.004 241 D CA 0.233 54.356 54.000 0.205 0.000 0.880 241 D CB 0.103 41.075 40.800 0.286 0.000 0.911 241 D HN 0.391 nan 8.370 nan 0.000 0.528 242 I N 0.535 121.200 120.570 0.158 0.000 2.441 242 I HA 0.246 4.415 4.170 -0.002 0.000 0.295 242 I C 0.189 176.377 176.117 0.118 0.000 0.994 242 I CA -0.361 61.020 61.300 0.135 0.000 1.144 242 I CB 1.712 39.781 38.000 0.116 0.000 1.314 242 I HN -0.347 nan 8.210 nan 0.000 0.445 243 T N 6.678 121.286 114.554 0.089 0.000 2.770 243 T HA 0.453 4.802 4.350 -0.002 0.000 0.283 243 T C 0.223 174.940 174.700 0.029 0.000 0.988 243 T CA -0.580 61.558 62.100 0.064 0.000 0.957 243 T CB 1.000 69.907 68.868 0.066 0.000 0.930 243 T HN 0.237 nan 8.240 nan 0.000 0.443 244 M N 3.936 123.536 119.600 0.000 0.000 2.143 244 M HA 0.289 4.768 4.480 -0.002 0.000 0.348 244 M C 1.102 177.453 176.300 0.085 0.000 1.375 244 M CA -0.064 55.221 55.300 -0.026 0.000 1.124 244 M CB 0.792 33.283 32.600 -0.183 0.000 1.669 244 M HN 0.587 nan 8.290 nan 0.000 0.469 245 K N 1.976 122.461 120.400 0.142 0.000 2.029 245 K HA 0.015 4.334 4.320 -0.002 0.000 0.205 245 K C 0.373 177.191 176.600 0.364 0.000 1.042 245 K CA 1.105 57.528 56.287 0.226 0.000 0.949 245 K CB 0.250 32.917 32.500 0.278 0.000 0.740 245 K HN 0.790 nan 8.250 nan 0.000 0.442 246 H N -1.367 117.809 119.070 0.177 0.000 2.951 246 H HA 0.227 4.782 4.556 -0.002 0.000 0.292 246 H C -1.627 173.666 175.328 -0.058 0.000 1.412 246 H CA -0.947 55.179 56.048 0.132 0.000 1.206 246 H CB 0.292 30.078 29.762 0.039 0.000 1.862 246 H HN -0.200 nan 8.280 nan 0.000 0.502 247 K N 1.461 121.557 120.400 -0.507 0.000 2.484 247 K HA 0.159 4.478 4.320 -0.002 0.000 0.280 247 K C 0.310 176.624 176.600 -0.476 0.000 1.013 247 K CA -0.111 55.712 56.287 -0.773 0.000 1.029 247 K CB 0.233 32.415 32.500 -0.531 0.000 0.902 247 K HN 0.360 nan 8.250 nan 0.000 0.481 248 L N 0.206 121.223 121.223 -0.343 0.000 2.448 248 L HA 0.586 4.925 4.340 -0.002 0.000 0.258 248 L C 0.958 177.857 176.870 0.048 0.000 1.104 248 L CA -0.112 54.654 54.840 -0.123 0.000 0.800 248 L CB 0.192 42.266 42.059 0.024 0.000 1.241 248 L HN 0.741 nan 8.230 nan 0.000 0.472 249 G N -0.862 108.020 108.800 0.137 0.000 2.258 249 G HA2 0.066 4.025 3.960 -0.002 0.000 0.274 249 G HA3 0.066 4.025 3.960 -0.002 0.000 0.274 249 G C 1.052 175.973 174.900 0.034 0.000 1.021 249 G CA 0.737 45.936 45.100 0.166 0.000 0.798 249 G HN 2.209 nan 8.290 nan 0.000 0.507 250 G N -1.446 107.376 108.800 0.037 0.000 2.180 250 G HA2 0.193 4.152 3.960 -0.002 0.000 0.263 250 G HA3 0.193 4.152 3.960 -0.002 0.000 0.263 250 G C 1.935 176.809 174.900 -0.042 0.000 0.989 250 G CA 0.960 46.063 45.100 0.006 0.000 0.692 250 G HN 2.624 nan 8.290 nan 0.000 0.526 251 G N -0.884 107.877 108.800 -0.065 0.000 2.176 251 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.253 251 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.253 251 G C 1.225 176.047 174.900 -0.131 0.000 0.979 251 G CA 1.304 46.349 45.100 -0.092 0.000 0.641 251 G HN 1.829 nan 8.290 nan 0.000 0.530 252 Q N -0.955 118.705 119.800 -0.234 0.000 2.297 252 Q HA -0.048 4.291 4.340 -0.002 0.000 0.208 252 Q C 1.667 177.365 176.000 -0.503 0.000 0.981 252 Q CA 1.639 57.203 55.803 -0.398 0.000 0.876 252 Q CB -0.294 28.117 28.738 -0.545 0.000 0.921 252 Q HN 0.613 nan 8.270 nan 0.000 0.446 253 Y N 0.688 120.957 120.300 -0.052 0.000 2.493 253 Y HA 0.372 4.921 4.550 -0.002 0.000 0.275 253 Y C 1.428 177.308 175.900 -0.033 0.000 1.183 253 Y CA 0.173 58.244 58.100 -0.049 0.000 1.258 253 Y CB 0.468 38.895 38.460 -0.056 0.000 1.108 253 Y HN 0.363 nan 8.280 nan 0.000 0.521 254 G N 0.465 109.291 108.800 0.043 0.000 2.498 254 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.245 254 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.245 254 G C -0.106 174.826 174.900 0.053 0.000 1.204 254 G CA -0.445 44.684 45.100 0.048 0.000 0.933 254 G HN 0.138 nan 8.290 nan 0.000 0.574 255 E N 0.917 121.188 120.200 0.118 0.000 2.346 255 E HA 0.390 4.739 4.350 -0.002 0.000 0.317 255 E C -0.090 176.677 176.600 0.279 0.000 1.404 255 E CA 0.203 56.736 56.400 0.222 0.000 1.534 255 E CB 0.238 30.096 29.700 0.263 0.000 1.309 255 E HN 0.475 nan 8.360 nan 0.000 0.499 256 V N 2.591 122.574 119.914 0.115 0.000 2.444 256 V HA 0.287 4.406 4.120 -0.002 0.000 0.294 256 V C -0.728 175.351 176.094 -0.026 0.000 1.022 256 V CA -0.826 61.555 62.300 0.135 0.000 0.850 256 V CB 0.755 32.623 31.823 0.076 0.000 0.992 256 V HN 0.241 nan 8.190 nan 0.000 0.426 257 Y N 1.568 121.833 120.300 -0.058 0.000 2.487 257 Y HA 0.495 5.044 4.550 -0.003 0.000 0.337 257 Y C 0.438 176.272 175.900 -0.109 0.000 1.076 257 Y CA -1.237 56.794 58.100 -0.114 0.000 1.115 257 Y CB 1.357 39.738 38.460 -0.131 0.000 1.235 257 Y HN 0.614 nan 8.280 nan 0.000 0.468 258 E N 0.901 121.052 120.200 -0.081 0.000 2.259 258 E HA 0.552 4.901 4.350 -0.002 0.000 0.281 258 E C -0.384 176.188 176.600 -0.046 0.000 1.027 258 E CA -0.224 56.112 56.400 -0.107 0.000 0.838 258 E CB 0.697 30.236 29.700 -0.268 0.000 1.066 258 E HN 0.904 nan 8.360 nan 0.000 0.401 259 G N 1.842 110.611 108.800 -0.051 0.000 2.949 259 G HA2 0.545 4.504 3.960 -0.002 0.000 0.285 259 G HA3 0.545 4.504 3.960 -0.002 0.000 0.285 259 G C -1.518 173.376 174.900 -0.010 0.000 1.395 259 G CA -0.462 44.628 45.100 -0.017 0.000 0.901 259 G HN 0.510 nan 8.290 nan 0.000 0.519 260 V N -0.475 119.468 119.914 0.048 0.000 2.760 260 V HA 0.698 4.817 4.120 -0.002 0.000 0.309 260 V C -1.773 174.455 176.094 0.223 0.000 1.077 260 V CA -0.997 61.367 62.300 0.107 0.000 0.910 260 V CB 1.955 33.825 31.823 0.079 0.000 1.008 260 V HN 0.786 nan 8.190 nan 0.000 0.424 261 W N 6.892 128.237 121.300 0.075 0.000 2.318 261 W HA 0.445 5.105 4.660 -0.001 0.000 0.362 261 W C 1.103 177.693 176.519 0.118 0.000 0.978 261 W CA -1.091 56.329 57.345 0.125 0.000 1.509 261 W CB 0.659 30.226 29.460 0.179 0.000 1.437 261 W HN 0.837 nan 8.180 nan 0.000 0.361 262 K N 2.885 123.495 120.400 0.349 0.000 2.052 262 K HA -0.326 3.993 4.320 -0.002 0.000 0.215 262 K C 1.929 178.530 176.600 0.002 0.000 1.053 262 K CA 2.236 58.611 56.287 0.147 0.000 0.934 262 K CB -0.060 32.512 32.500 0.121 0.000 0.717 262 K HN 0.311 nan 8.250 nan 0.000 0.450 263 K N 0.113 120.462 120.400 -0.085 0.000 2.107 263 K HA -0.217 4.102 4.320 -0.002 0.000 0.211 263 K C 1.447 177.631 176.600 -0.694 0.000 1.049 263 K CA 1.904 57.926 56.287 -0.441 0.000 0.927 263 K CB -0.070 32.056 32.500 -0.622 0.000 0.714 263 K HN 0.255 nan 8.250 nan 0.000 0.452 264 Y N -0.702 119.413 120.300 -0.308 0.000 2.467 264 Y HA 0.231 4.779 4.550 -0.002 0.000 0.250 264 Y C 0.614 176.451 175.900 -0.104 0.000 1.155 264 Y CA -0.097 57.850 58.100 -0.254 0.000 1.249 264 Y CB 0.878 39.087 38.460 -0.420 0.000 1.146 264 Y HN -0.097 nan 8.280 nan 0.000 0.524 265 S N 0.942 116.674 115.700 0.052 0.000 3.587 265 S HA -0.210 4.258 4.470 -0.002 0.000 0.337 265 S C -0.279 174.381 174.600 0.100 0.000 1.119 265 S CA 0.334 58.572 58.200 0.064 0.000 0.976 265 S CB -1.598 61.616 63.200 0.024 0.000 0.922 265 S HN 0.355 nan 8.310 nan 0.000 0.503 266 L N 2.407 123.735 121.223 0.174 0.000 2.264 266 L HA 0.487 4.826 4.340 -0.002 0.000 0.289 266 L C 0.446 177.422 176.870 0.176 0.000 1.044 266 L CA 0.263 55.214 54.840 0.185 0.000 0.807 266 L CB 1.077 43.286 42.059 0.250 0.000 1.192 266 L HN 0.148 nan 8.230 nan 0.000 0.425 267 T N 5.056 119.660 114.554 0.083 0.000 2.901 267 T HA 0.500 4.849 4.350 -0.002 0.000 0.301 267 T C -0.030 174.723 174.700 0.089 0.000 1.012 267 T CA 0.021 62.108 62.100 -0.022 0.000 1.135 267 T CB 0.707 69.438 68.868 -0.228 0.000 0.936 267 T HN 0.606 nan 8.240 nan 0.000 0.539 268 V N -0.803 119.152 119.914 0.069 0.000 3.167 268 V HA 1.007 5.126 4.120 -0.002 0.000 0.310 268 V C -0.698 175.497 176.094 0.169 0.000 1.207 268 V CA -1.696 60.696 62.300 0.153 0.000 1.059 268 V CB 1.711 33.591 31.823 0.094 0.000 1.079 268 V HN 1.019 nan 8.190 nan 0.000 0.446 269 A N 0.882 123.810 122.820 0.180 0.000 2.318 269 A HA 0.874 5.192 4.320 -0.002 0.000 0.324 269 A C -0.791 176.818 177.584 0.043 0.000 1.170 269 A CA -0.664 51.467 52.037 0.155 0.000 0.810 269 A CB 1.482 20.554 19.000 0.120 0.000 1.198 269 A HN 1.428 nan 8.150 nan 0.000 0.484 270 V N 3.092 123.018 119.914 0.020 0.000 2.443 270 V HA 0.370 4.489 4.120 -0.002 0.000 0.293 270 V C 0.019 176.126 176.094 0.021 0.000 1.021 270 V CA -0.640 61.621 62.300 -0.066 0.000 0.848 270 V CB 1.402 33.046 31.823 -0.299 0.000 0.998 270 V HN 0.933 nan 8.190 nan 0.000 0.424 271 K N 2.998 123.445 120.400 0.079 0.000 2.183 271 K HA 0.709 5.028 4.320 -0.002 0.000 0.274 271 K C -0.309 176.515 176.600 0.372 0.000 1.009 271 K CA -0.093 56.313 56.287 0.198 0.000 0.888 271 K CB 1.712 34.293 32.500 0.135 0.000 1.078 271 K HN 0.782 nan 8.250 nan 0.000 0.459 272 T N 2.748 117.513 114.554 0.351 0.000 2.669 272 T HA 0.531 4.880 4.350 -0.002 0.000 0.283 272 T C -1.504 173.278 174.700 0.137 0.000 1.019 272 T CA -0.815 61.443 62.100 0.263 0.000 1.039 272 T CB 0.732 69.684 68.868 0.140 0.000 1.374 272 T HN 0.484 nan 8.240 nan 0.000 0.523 273 L N 2.095 123.252 121.223 -0.110 0.000 2.365 273 L HA 0.551 4.890 4.340 -0.002 0.000 0.273 273 L C 0.300 177.120 176.870 -0.082 0.000 1.000 273 L CA -1.059 53.712 54.840 -0.115 0.000 0.819 273 L CB 2.031 43.903 42.059 -0.311 0.000 1.284 273 L HN 0.735 nan 8.230 nan 0.000 0.418 279 E N -0.073 120.139 120.200 0.020 0.000 3.105 279 E HA 0.346 4.695 4.350 -0.002 0.000 0.198 279 E C 1.321 178.000 176.600 0.131 0.000 0.976 279 E CA 0.049 56.496 56.400 0.077 0.000 1.219 279 E CB 0.573 30.334 29.700 0.101 0.000 1.081 279 E HN 0.151 nan 8.360 nan 0.000 0.464 280 V N 0.519 120.481 119.914 0.080 0.000 2.282 280 V HA -0.292 3.826 4.120 -0.002 0.000 0.249 280 V C 2.329 178.564 176.094 0.235 0.000 1.057 280 V CA 2.056 64.443 62.300 0.145 0.000 1.032 280 V CB -0.200 31.665 31.823 0.068 0.000 0.645 280 V HN 0.360 nan 8.190 nan 0.000 0.447 281 E N -0.297 119.997 120.200 0.157 0.000 2.051 281 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 281 E C 2.276 178.960 176.600 0.140 0.000 0.991 281 E CA 1.608 58.090 56.400 0.137 0.000 0.799 281 E CB -0.055 29.704 29.700 0.099 0.000 0.748 281 E HN 0.657 nan 8.360 nan 0.000 0.449 282 E N 0.039 120.324 120.200 0.140 0.000 2.118 282 E HA -0.187 4.161 4.350 -0.002 0.000 0.195 282 E C 1.615 178.291 176.600 0.126 0.000 0.992 282 E CA 0.971 57.438 56.400 0.112 0.000 0.804 282 E CB -0.280 29.483 29.700 0.105 0.000 0.741 282 E HN 0.247 nan 8.360 nan 0.000 0.458 283 F N 0.486 120.476 119.950 0.067 0.000 2.113 283 F HA -0.121 4.405 4.527 -0.002 0.000 0.297 283 F C 1.788 177.622 175.800 0.055 0.000 1.103 283 F CA 1.221 59.272 58.000 0.085 0.000 1.248 283 F CB -0.023 39.077 39.000 0.166 0.000 0.999 283 F HN -0.044 nan 8.300 nan 0.000 0.475 284 L N -0.022 121.387 121.223 0.309 0.000 2.083 284 L HA -0.248 4.090 4.340 -0.002 0.000 0.209 284 L C 2.407 179.277 176.870 -0.000 0.000 1.083 284 L CA 1.480 56.398 54.840 0.130 0.000 0.752 284 L CB -0.707 41.422 42.059 0.118 0.000 0.899 284 L HN 0.095 nan 8.230 nan 0.000 0.433 285 K N -0.060 120.344 120.400 0.007 0.000 2.057 285 K HA -0.239 4.080 4.320 -0.002 0.000 0.207 285 K C 2.051 178.596 176.600 -0.091 0.000 1.049 285 K CA 1.527 57.792 56.287 -0.036 0.000 0.931 285 K CB -0.067 32.422 32.500 -0.019 0.000 0.714 285 K HN 0.310 nan 8.250 nan 0.000 0.440 286 E N 0.646 120.766 120.200 -0.134 0.000 2.051 286 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 286 E C 1.909 178.349 176.600 -0.266 0.000 0.991 286 E CA 1.094 57.373 56.400 -0.202 0.000 0.799 286 E CB -0.038 29.497 29.700 -0.275 0.000 0.748 286 E HN 0.301 nan 8.360 nan 0.000 0.449 287 A N 1.298 123.936 122.820 -0.303 0.000 1.877 287 A HA -0.125 4.193 4.320 -0.002 0.000 0.216 287 A C 2.442 179.849 177.584 -0.295 0.000 1.186 287 A CA 1.923 53.772 52.037 -0.314 0.000 0.620 287 A CB -0.930 17.925 19.000 -0.243 0.000 0.822 287 A HN 0.435 nan 8.150 nan 0.000 0.443 288 A N -0.600 122.099 122.820 -0.201 0.000 1.908 288 A HA -0.063 4.255 4.320 -0.002 0.000 0.218 288 A C 2.257 179.744 177.584 -0.163 0.000 1.181 288 A CA 1.944 53.884 52.037 -0.162 0.000 0.627 288 A CB -1.036 17.912 19.000 -0.088 0.000 0.818 288 A HN 0.415 nan 8.150 nan 0.000 0.445 289 V N -0.018 119.809 119.914 -0.146 0.000 2.295 289 V HA -0.329 3.789 4.120 -0.002 0.000 0.246 289 V C 2.664 178.541 176.094 -0.361 0.000 1.049 289 V CA 2.305 64.528 62.300 -0.128 0.000 1.024 289 V CB -0.645 31.107 31.823 -0.118 0.000 0.648 289 V HN 0.590 nan 8.190 nan 0.000 0.447 290 M N -0.819 118.511 119.600 -0.450 0.000 2.213 290 M HA -0.200 4.278 4.480 -0.002 0.000 0.263 290 M C 2.164 178.116 176.300 -0.581 0.000 1.062 290 M CA 1.690 56.649 55.300 -0.568 0.000 1.105 290 M CB -0.519 31.773 32.600 -0.514 0.000 1.385 290 M HN 0.260 nan 8.290 nan 0.000 0.417 291 K N -0.184 119.846 120.400 -0.617 0.000 2.283 291 K HA -0.143 4.175 4.320 -0.002 0.000 0.202 291 K C 1.717 178.163 176.600 -0.257 0.000 1.048 291 K CA 0.833 56.680 56.287 -0.733 0.000 0.948 291 K CB 0.020 32.104 32.500 -0.694 0.000 0.742 291 K HN 0.122 nan 8.250 nan 0.000 0.458 292 E N 0.588 120.678 120.200 -0.183 0.000 2.250 292 E HA 0.062 4.411 4.350 -0.002 0.000 0.192 292 E C 0.628 177.204 176.600 -0.040 0.000 0.986 292 E CA 0.272 56.660 56.400 -0.019 0.000 0.849 292 E CB 0.210 29.998 29.700 0.147 0.000 0.797 292 E HN 0.374 nan 8.360 nan 0.000 0.482 293 I N -1.843 118.593 120.570 -0.224 0.000 2.460 293 I HA 0.525 4.694 4.170 -0.002 0.000 0.298 293 I C -0.369 175.678 176.117 -0.117 0.000 0.989 293 I CA -0.912 60.306 61.300 -0.136 0.000 1.173 293 I CB 1.813 39.568 38.000 -0.409 0.000 1.338 293 I HN -0.268 nan 8.210 nan 0.000 0.456 294 K N 5.106 125.466 120.400 -0.067 0.000 2.588 294 K HA 0.413 4.732 4.320 -0.002 0.000 0.250 294 K C -1.902 174.453 176.600 -0.408 0.000 0.972 294 K CA -0.555 55.632 56.287 -0.168 0.000 0.821 294 K CB 1.511 33.982 32.500 -0.047 0.000 1.249 294 K HN 0.933 nan 8.250 nan 0.000 0.442 295 H N 3.966 122.758 119.070 -0.464 0.000 3.094 295 H HA 0.209 4.764 4.556 -0.002 0.000 0.346 295 H C -2.516 172.645 175.328 -0.278 0.000 1.238 295 H CA -1.288 54.447 56.048 -0.522 0.000 1.209 295 H CB 2.430 31.723 29.762 -0.781 0.000 1.911 295 H HN 0.340 nan 8.280 nan 0.000 0.540 296 P HA -0.068 nan 4.420 nan 0.000 0.218 296 P C -0.028 177.254 177.300 -0.030 0.000 1.146 296 P CA 1.416 64.390 63.100 -0.211 0.000 0.813 296 P CB 0.255 31.787 31.700 -0.280 0.000 0.778 297 N N -1.208 117.620 118.700 0.214 0.000 2.321 297 N HA 0.217 4.956 4.740 -0.002 0.000 0.242 297 N C -0.432 175.091 175.510 0.021 0.000 1.141 297 N CA -0.045 53.059 53.050 0.090 0.000 0.864 297 N CB 0.107 38.623 38.487 0.048 0.000 1.100 297 N HN 0.092 nan 8.380 nan 0.000 0.510 298 L N 0.522 121.769 121.223 0.039 0.000 2.385 298 L HA 0.437 4.776 4.340 -0.002 0.000 0.273 298 L C -0.200 176.702 176.870 0.053 0.000 0.990 298 L CA -1.140 53.741 54.840 0.069 0.000 0.821 298 L CB 2.255 44.321 42.059 0.011 0.000 1.279 298 L HN -0.090 nan 8.230 nan 0.000 0.412 299 V N 3.809 123.786 119.914 0.105 0.000 2.617 299 V HA -0.059 4.060 4.120 -0.002 0.000 0.304 299 V C 0.396 176.501 176.094 0.019 0.000 1.040 299 V CA 0.272 62.598 62.300 0.043 0.000 1.149 299 V CB 1.087 32.927 31.823 0.028 0.000 0.914 299 V HN 0.775 nan 8.190 nan 0.000 0.487 300 Q N 4.480 124.277 119.800 -0.004 0.000 2.281 300 Q HA 0.217 4.556 4.340 -0.002 0.000 0.267 300 Q C -0.357 175.639 176.000 -0.008 0.000 1.053 300 Q CA -0.400 55.398 55.803 -0.008 0.000 0.905 300 Q CB 1.149 29.899 28.738 0.021 0.000 1.195 300 Q HN 0.696 nan 8.270 nan 0.000 0.398 301 L N 3.910 125.098 121.223 -0.058 0.000 2.416 301 L HA 0.033 4.372 4.340 -0.002 0.000 0.272 301 L C -0.103 176.823 176.870 0.093 0.000 1.161 301 L CA 0.848 55.632 54.840 -0.092 0.000 0.845 301 L CB 0.478 42.330 42.059 -0.345 0.000 1.119 301 L HN 0.767 nan 8.230 nan 0.000 0.464 302 L N 4.120 125.398 121.223 0.091 0.000 2.685 302 L HA 0.559 4.898 4.340 -0.002 0.000 0.235 302 L C 0.863 177.832 176.870 0.166 0.000 1.070 302 L CA 0.308 55.236 54.840 0.147 0.000 0.888 302 L CB 0.171 42.240 42.059 0.017 0.000 1.203 302 L HN 0.844 nan 8.230 nan 0.000 0.499 303 G N -0.058 108.806 108.800 0.106 0.000 2.349 303 G HA2 0.471 4.430 3.960 -0.002 0.000 0.294 303 G HA3 0.471 4.430 3.960 -0.002 0.000 0.294 303 G C -1.857 173.066 174.900 0.038 0.000 1.380 303 G CA 0.115 45.293 45.100 0.130 0.000 0.811 303 G HN -0.089 nan 8.290 nan 0.000 0.519 304 V N -4.163 115.783 119.914 0.053 0.000 3.206 304 V HA 0.842 4.961 4.120 -0.002 0.000 0.305 304 V C -0.839 175.275 176.094 0.033 0.000 1.257 304 V CA -1.099 61.228 62.300 0.044 0.000 1.057 304 V CB 1.596 33.412 31.823 -0.012 0.000 1.075 304 V HN 1.382 nan 8.190 nan 0.000 0.443 305 C N 1.673 120.999 119.300 0.043 0.000 2.654 305 C HA 0.712 5.171 4.460 -0.002 0.000 0.315 305 C C 0.894 175.796 174.990 -0.147 0.000 1.054 305 C CA 0.382 59.362 59.018 -0.063 0.000 1.419 305 C CB 0.068 27.709 27.740 -0.166 0.000 1.889 305 C HN 1.151 nan 8.230 nan 0.000 0.447 306 T N -1.808 112.571 114.554 -0.293 0.000 3.275 306 T HA 0.164 4.513 4.350 -0.002 0.000 0.298 306 T C 1.090 175.436 174.700 -0.590 0.000 0.988 306 T CA -0.260 61.382 62.100 -0.764 0.000 0.936 306 T CB -0.126 68.377 68.868 -0.608 0.000 1.159 306 T HN 0.557 nan 8.240 nan 0.000 0.519 307 R N 1.676 122.025 120.500 -0.252 0.000 2.161 307 R HA 0.173 4.512 4.340 -0.002 0.000 0.213 307 R C 0.516 176.819 176.300 0.005 0.000 1.055 307 R CA 0.862 56.895 56.100 -0.112 0.000 0.996 307 R CB 0.097 30.359 30.300 -0.063 0.000 0.901 307 R HN 0.663 nan 8.270 nan 0.000 0.456 308 E N -0.208 120.063 120.200 0.118 0.000 2.388 308 E HA 0.260 4.608 4.350 -0.002 0.000 0.281 308 E C -3.161 173.650 176.600 0.351 0.000 1.046 308 E CA -2.536 54.016 56.400 0.253 0.000 0.825 308 E CB 1.346 31.090 29.700 0.072 0.000 1.243 308 E HN -0.273 nan 8.360 nan 0.000 0.438 309 P HA 0.213 nan 4.420 nan 0.000 0.269 309 P C -2.227 174.990 177.300 -0.138 0.000 1.209 309 P CA -0.528 62.433 63.100 -0.232 0.000 0.776 309 P CB -0.064 31.428 31.700 -0.348 0.000 0.876 310 P HA 0.258 nan 4.420 nan 0.000 0.288 310 P C -0.723 176.499 177.300 -0.130 0.000 1.267 310 P CA -0.333 62.621 63.100 -0.244 0.000 0.815 310 P CB 0.852 32.464 31.700 -0.146 0.000 0.989 311 F N 1.784 121.533 119.950 -0.335 0.000 2.429 311 F HA 0.202 4.728 4.527 -0.001 0.000 0.348 311 F C 0.492 176.279 175.800 -0.023 0.000 1.109 311 F CA -0.271 57.532 58.000 -0.328 0.000 1.232 311 F CB 0.505 39.138 39.000 -0.611 0.000 1.157 311 F HN 0.247 nan 8.300 nan 0.000 0.564 312 Y N 2.353 122.799 120.300 0.244 0.000 2.512 312 Y HA 0.579 5.128 4.550 -0.002 0.000 0.348 312 Y C -0.218 175.878 175.900 0.327 0.000 0.990 312 Y CA -2.102 56.166 58.100 0.279 0.000 1.033 312 Y CB 1.837 40.354 38.460 0.095 0.000 1.259 312 Y HN 0.319 nan 8.280 nan 0.000 0.461 313 I N 4.405 125.214 120.570 0.399 0.000 2.468 313 I HA 0.400 4.569 4.170 -0.002 0.000 0.285 313 I C -0.983 175.160 176.117 0.042 0.000 1.039 313 I CA -0.401 60.956 61.300 0.095 0.000 1.074 313 I CB 1.498 39.420 38.000 -0.130 0.000 1.228 313 I HN 0.360 nan 8.210 nan 0.000 0.436 314 I N 6.026 126.595 120.570 -0.001 0.000 2.354 314 I HA 0.418 4.587 4.170 -0.002 0.000 0.292 314 I C 0.327 176.421 176.117 -0.040 0.000 0.989 314 I CA -0.236 61.042 61.300 -0.037 0.000 1.188 314 I CB 1.847 39.792 38.000 -0.093 0.000 1.342 314 I HN 0.541 nan 8.210 nan 0.000 0.457 315 T N 1.249 115.795 114.554 -0.013 0.000 2.907 315 T HA 0.470 4.819 4.350 -0.002 0.000 0.290 315 T C -0.355 174.377 174.700 0.053 0.000 1.066 315 T CA -1.030 61.073 62.100 0.005 0.000 1.012 315 T CB 1.571 70.433 68.868 -0.010 0.000 1.184 315 T HN 0.639 nan 8.240 nan 0.000 0.522 316 E N 0.513 120.750 120.200 0.062 0.000 2.422 316 E HA 0.248 4.597 4.350 -0.002 0.000 0.260 316 E C -1.165 175.507 176.600 0.119 0.000 1.108 316 E CA -0.765 55.697 56.400 0.103 0.000 0.943 316 E CB 0.315 30.058 29.700 0.071 0.000 0.961 316 E HN 0.530 nan 8.360 nan 0.000 0.443 317 F N 2.604 122.562 119.950 0.014 0.000 2.415 317 F HA 0.277 4.803 4.527 -0.002 0.000 0.348 317 F C -0.501 175.295 175.800 -0.006 0.000 1.119 317 F CA -1.168 56.830 58.000 -0.004 0.000 1.069 317 F CB 1.122 40.128 39.000 0.010 0.000 1.124 317 F HN 0.345 nan 8.300 nan 0.000 0.472 318 M N 6.127 125.357 119.600 -0.617 0.000 2.077 318 M HA 0.134 4.613 4.480 -0.002 0.000 0.348 318 M C 1.345 177.306 176.300 -0.565 0.000 1.252 318 M CA -0.171 54.888 55.300 -0.401 0.000 1.096 318 M CB 0.717 33.137 32.600 -0.301 0.000 1.568 318 M HN 0.778 nan 8.290 nan 0.000 0.456 319 T N -0.245 114.195 114.554 -0.189 0.000 2.881 319 T HA -0.150 4.199 4.350 -0.002 0.000 0.270 319 T C 1.138 175.697 174.700 -0.236 0.000 1.068 319 T CA 1.379 63.417 62.100 -0.104 0.000 1.131 319 T CB -0.383 68.434 68.868 -0.085 0.000 0.871 319 T HN 0.592 nan 8.240 nan 0.000 0.479 320 Y N 2.353 122.614 120.300 -0.065 0.000 2.470 320 Y HA 0.442 4.991 4.550 -0.002 0.000 0.284 320 Y C 1.902 177.793 175.900 -0.015 0.000 1.188 320 Y CA -0.164 57.930 58.100 -0.009 0.000 1.269 320 Y CB -0.501 37.918 38.460 -0.067 0.000 1.094 320 Y HN 0.598 nan 8.280 nan 0.000 0.518 321 G N 1.398 110.184 108.800 -0.023 0.000 2.569 321 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.259 321 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.259 321 G C -0.307 174.584 174.900 -0.014 0.000 1.263 321 G CA -0.190 44.896 45.100 -0.023 0.000 0.928 321 G HN 0.611 nan 8.290 nan 0.000 0.572 322 N N -0.388 118.349 118.700 0.062 0.000 2.515 322 N HA 0.503 5.242 4.740 -0.002 0.000 0.279 322 N C 1.193 176.766 175.510 0.106 0.000 1.164 322 N CA -0.089 52.999 53.050 0.063 0.000 0.982 322 N CB 1.290 39.866 38.487 0.149 0.000 1.170 322 N HN 0.866 nan 8.380 nan 0.000 0.474 323 L N 1.019 122.279 121.223 0.062 0.000 2.131 323 L HA 0.029 4.368 4.340 -0.002 0.000 0.210 323 L C 1.654 178.620 176.870 0.160 0.000 1.092 323 L CA 1.279 56.179 54.840 0.101 0.000 0.759 323 L CB -0.961 41.109 42.059 0.018 0.000 0.903 323 L HN 0.814 nan 8.230 nan 0.000 0.435 324 L N -0.503 120.797 121.223 0.127 0.000 1.994 324 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 324 L C 2.088 179.045 176.870 0.145 0.000 1.071 324 L CA 1.994 56.914 54.840 0.134 0.000 0.745 324 L CB -0.984 41.147 42.059 0.119 0.000 0.892 324 L HN 0.297 nan 8.230 nan 0.000 0.431 325 D N -1.702 118.787 120.400 0.148 0.000 2.144 325 D HA -0.239 4.399 4.640 -0.002 0.000 0.200 325 D C 2.028 178.431 176.300 0.171 0.000 0.978 325 D CA 1.447 55.532 54.000 0.141 0.000 0.833 325 D CB -0.338 40.542 40.800 0.135 0.000 0.961 325 D HN 0.445 nan 8.370 nan 0.000 0.470 326 Y N 1.594 121.950 120.300 0.093 0.000 2.097 326 Y HA -0.203 4.346 4.550 -0.002 0.000 0.282 326 Y C 2.275 178.242 175.900 0.112 0.000 1.152 326 Y CA 1.425 59.589 58.100 0.106 0.000 1.136 326 Y CB -0.476 38.042 38.460 0.098 0.000 0.975 326 Y HN -0.093 nan 8.280 nan 0.000 0.498 327 L N -0.373 120.953 121.223 0.171 0.000 2.083 327 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 327 L C 2.575 179.514 176.870 0.116 0.000 1.083 327 L CA 1.537 56.457 54.840 0.133 0.000 0.752 327 L CB -0.485 41.652 42.059 0.131 0.000 0.899 327 L HN 0.165 nan 8.230 nan 0.000 0.433 328 R N 0.068 120.622 120.500 0.089 0.000 2.092 328 R HA -0.136 4.202 4.340 -0.002 0.000 0.231 328 R C 1.758 178.062 176.300 0.007 0.000 1.119 328 R CA 1.291 57.428 56.100 0.062 0.000 0.970 328 R CB -0.137 30.206 30.300 0.070 0.000 0.864 328 R HN 0.457 nan 8.270 nan 0.000 0.440 329 E N 0.071 120.259 120.200 -0.021 0.000 2.479 329 E HA 0.002 4.351 4.350 -0.002 0.000 0.193 329 E C 0.688 177.217 176.600 -0.119 0.000 1.049 329 E CA -0.125 56.246 56.400 -0.048 0.000 0.870 329 E CB 0.234 29.929 29.700 -0.007 0.000 0.944 329 E HN 0.361 nan 8.360 nan 0.000 0.492 330 C N 0.900 120.075 119.300 -0.208 0.000 2.639 330 C HA 0.291 4.749 4.460 -0.002 0.000 0.360 330 C C 0.555 175.464 174.990 -0.134 0.000 1.351 330 C CA -1.285 57.580 59.018 -0.255 0.000 2.408 330 C CB 0.226 27.752 27.740 -0.357 0.000 2.517 330 C HN 0.159 nan 8.230 nan 0.000 0.696 331 N N 0.709 119.353 118.700 -0.093 0.000 2.439 331 N HA 0.262 5.001 4.740 -0.002 0.000 0.249 331 N C 0.933 176.407 175.510 -0.059 0.000 1.003 331 N CA -0.281 52.730 53.050 -0.065 0.000 0.942 331 N CB 0.378 38.852 38.487 -0.023 0.000 1.115 331 N HN 0.718 nan 8.380 nan 0.000 0.505 332 R N 1.844 122.268 120.500 -0.126 0.000 2.241 332 R HA -0.157 4.181 4.340 -0.002 0.000 0.224 332 R C 1.519 177.797 176.300 -0.038 0.000 1.101 332 R CA 1.179 57.197 56.100 -0.137 0.000 0.995 332 R CB 0.078 30.142 30.300 -0.394 0.000 0.870 332 R HN 0.740 nan 8.270 nan 0.000 0.463 333 Q N 0.437 120.219 119.800 -0.030 0.000 2.230 333 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 333 Q C 1.701 177.720 176.000 0.032 0.000 0.963 333 Q CA 1.271 57.073 55.803 -0.002 0.000 0.866 333 Q CB 0.031 28.765 28.738 -0.006 0.000 0.931 333 Q HN 0.415 nan 8.270 nan 0.000 0.452 334 E N 0.981 121.210 120.200 0.049 0.000 2.057 334 E HA -0.014 4.335 4.350 -0.002 0.000 0.190 334 E C 0.142 176.804 176.600 0.103 0.000 0.969 334 E CA 0.561 57.022 56.400 0.102 0.000 0.812 334 E CB 0.588 30.368 29.700 0.133 0.000 0.777 334 E HN 0.198 nan 8.360 nan 0.000 0.455 335 V N 3.717 123.680 119.914 0.082 0.000 2.055 335 V HA 0.052 4.170 4.120 -0.002 0.000 0.248 335 V C 0.345 176.510 176.094 0.120 0.000 1.476 335 V CA 0.004 62.320 62.300 0.026 0.000 1.417 335 V CB -0.662 31.231 31.823 0.118 0.000 1.465 335 V HN 0.250 nan 8.190 nan 0.000 0.502 336 S N 2.586 118.328 115.700 0.069 0.000 2.632 336 S HA 0.600 5.069 4.470 -0.002 0.000 0.267 336 S C 1.732 176.387 174.600 0.091 0.000 1.193 336 S CA -0.005 58.252 58.200 0.095 0.000 1.003 336 S CB 1.303 64.538 63.200 0.058 0.000 1.073 336 S HN 0.599 nan 8.310 nan 0.000 0.553 337 A N 0.303 123.175 122.820 0.086 0.000 1.948 337 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 337 A C 2.223 179.859 177.584 0.085 0.000 1.177 337 A CA 2.270 54.350 52.037 0.072 0.000 0.636 337 A CB -1.765 17.269 19.000 0.057 0.000 0.815 337 A HN 1.198 nan 8.150 nan 0.000 0.449 338 V N -2.046 117.922 119.914 0.090 0.000 2.427 338 V HA -0.160 3.958 4.120 -0.002 0.000 0.248 338 V C 2.256 178.491 176.094 0.234 0.000 1.051 338 V CA 1.748 64.139 62.300 0.152 0.000 1.048 338 V CB -1.394 30.481 31.823 0.087 0.000 0.666 338 V HN 0.239 nan 8.190 nan 0.000 0.456 339 V N 0.345 120.331 119.914 0.119 0.000 2.626 339 V HA -0.158 3.961 4.120 -0.002 0.000 0.252 339 V C 2.482 178.609 176.094 0.056 0.000 1.067 339 V CA 1.755 64.099 62.300 0.072 0.000 1.081 339 V CB -0.591 31.098 31.823 -0.224 0.000 0.686 339 V HN 0.457 nan 8.190 nan 0.000 0.468 340 L N -0.874 120.358 121.223 0.014 0.000 2.056 340 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 340 L C 2.379 179.258 176.870 0.015 0.000 1.078 340 L CA 1.436 56.243 54.840 -0.055 0.000 0.749 340 L CB -0.508 41.483 42.059 -0.113 0.000 0.901 340 L HN 0.295 nan 8.230 nan 0.000 0.433 341 L N -1.533 119.779 121.223 0.149 0.000 2.093 341 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 341 L C 2.655 179.625 176.870 0.167 0.000 1.085 341 L CA 1.054 56.053 54.840 0.265 0.000 0.755 341 L CB -0.630 41.670 42.059 0.402 0.000 0.904 341 L HN 0.199 nan 8.230 nan 0.000 0.435 342 Y N 0.754 121.023 120.300 -0.052 0.000 2.181 342 Y HA -0.260 4.288 4.550 -0.002 0.000 0.288 342 Y C 2.475 178.207 175.900 -0.280 0.000 1.146 342 Y CA 1.443 59.277 58.100 -0.444 0.000 1.164 342 Y CB -0.298 37.992 38.460 -0.283 0.000 0.982 342 Y HN 0.085 nan 8.280 nan 0.000 0.515 343 M N -0.556 118.922 119.600 -0.203 0.000 2.086 343 M HA -0.160 4.318 4.480 -0.002 0.000 0.261 343 M C 2.482 178.620 176.300 -0.270 0.000 1.067 343 M CA 1.812 56.942 55.300 -0.284 0.000 1.116 343 M CB -0.648 31.843 32.600 -0.182 0.000 1.348 343 M HN 0.305 nan 8.290 nan 0.000 0.407 344 A N -0.070 122.583 122.820 -0.278 0.000 1.933 344 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 344 A C 2.217 179.626 177.584 -0.290 0.000 1.175 344 A CA 2.127 53.910 52.037 -0.423 0.000 0.628 344 A CB -1.116 17.310 19.000 -0.955 0.000 0.814 344 A HN 0.461 nan 8.150 nan 0.000 0.444 345 T N 0.032 114.470 114.554 -0.193 0.000 2.708 345 T HA -0.189 4.160 4.350 -0.002 0.000 0.266 345 T C 2.085 176.798 174.700 0.022 0.000 1.037 345 T CA 1.807 63.897 62.100 -0.016 0.000 1.146 345 T CB -0.276 68.547 68.868 -0.075 0.000 0.865 345 T HN 0.631 nan 8.240 nan 0.000 0.435 346 Q N 0.103 119.794 119.800 -0.182 0.000 2.096 346 Q HA -0.033 4.306 4.340 -0.002 0.000 0.204 346 Q C 2.361 178.287 176.000 -0.125 0.000 0.982 346 Q CA 1.306 56.996 55.803 -0.187 0.000 0.850 346 Q CB -0.335 28.175 28.738 -0.380 0.000 0.901 346 Q HN 0.531 nan 8.270 nan 0.000 0.422 347 I N 0.532 121.038 120.570 -0.108 0.000 2.252 347 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 347 I C 2.578 178.630 176.117 -0.109 0.000 1.102 347 I CA 1.198 62.456 61.300 -0.070 0.000 1.385 347 I CB -0.432 37.597 38.000 0.048 0.000 1.064 347 I HN 0.223 nan 8.210 nan 0.000 0.414 348 S N -0.334 115.345 115.700 -0.035 0.000 2.400 348 S HA -0.224 4.245 4.470 -0.002 0.000 0.232 348 S C 2.139 176.626 174.600 -0.190 0.000 1.025 348 S CA 1.612 59.701 58.200 -0.184 0.000 0.993 348 S CB -0.655 62.554 63.200 0.014 0.000 0.808 348 S HN 0.422 nan 8.310 nan 0.000 0.478 349 S N 1.942 117.545 115.700 -0.162 0.000 2.368 349 S HA 0.033 4.501 4.470 -0.002 0.000 0.225 349 S C 2.149 176.461 174.600 -0.481 0.000 1.030 349 S CA 1.197 59.139 58.200 -0.430 0.000 0.999 349 S CB -0.932 62.121 63.200 -0.246 0.000 0.844 349 S HN 0.792 nan 8.310 nan 0.000 0.459 350 A N 1.657 124.173 122.820 -0.507 0.000 1.902 350 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 350 A C 2.212 179.518 177.584 -0.465 0.000 1.181 350 A CA 1.603 53.225 52.037 -0.692 0.000 0.623 350 A CB -0.546 18.221 19.000 -0.389 0.000 0.818 350 A HN 0.543 nan 8.150 nan 0.000 0.443 351 M N -0.471 118.811 119.600 -0.531 0.000 2.254 351 M HA -0.076 4.402 4.480 -0.002 0.000 0.265 351 M C 1.951 177.925 176.300 -0.543 0.000 1.066 351 M CA 1.534 56.364 55.300 -0.783 0.000 1.123 351 M CB -1.273 30.265 32.600 -1.770 0.000 1.388 351 M HN 0.740 nan 8.290 nan 0.000 0.425 352 E N -0.395 119.608 120.200 -0.328 0.000 2.106 352 E HA -0.244 4.105 4.350 -0.002 0.000 0.192 352 E C 2.064 178.635 176.600 -0.048 0.000 0.984 352 E CA 1.078 57.430 56.400 -0.080 0.000 0.806 352 E CB -0.235 29.427 29.700 -0.064 0.000 0.750 352 E HN 0.506 nan 8.360 nan 0.000 0.458 353 Y N 1.286 121.445 120.300 -0.235 0.000 2.163 353 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 353 Y C 1.937 177.785 175.900 -0.085 0.000 1.136 353 Y CA 1.694 59.706 58.100 -0.146 0.000 1.147 353 Y CB -0.244 38.077 38.460 -0.231 0.000 0.987 353 Y HN 0.005 nan 8.280 nan 0.000 0.509 354 L N 0.386 121.537 121.223 -0.121 0.000 2.012 354 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 354 L C 2.591 179.447 176.870 -0.023 0.000 1.073 354 L CA 2.012 56.790 54.840 -0.104 0.000 0.748 354 L CB -0.853 41.197 42.059 -0.015 0.000 0.891 354 L HN 0.355 nan 8.230 nan 0.000 0.431 355 E N 1.053 121.255 120.200 0.003 0.000 2.048 355 E HA -0.345 4.004 4.350 -0.002 0.000 0.202 355 E C 2.233 178.846 176.600 0.022 0.000 1.021 355 E CA 2.066 58.518 56.400 0.087 0.000 0.825 355 E CB -0.108 29.705 29.700 0.188 0.000 0.756 355 E HN 0.282 nan 8.360 nan 0.000 0.454 356 K N 0.239 120.625 120.400 -0.024 0.000 2.152 356 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 356 K C 1.687 178.233 176.600 -0.090 0.000 1.048 356 K CA 1.417 57.676 56.287 -0.047 0.000 0.933 356 K CB 0.080 32.551 32.500 -0.048 0.000 0.721 356 K HN 0.037 nan 8.250 nan 0.000 0.447 357 K N 0.163 120.475 120.400 -0.147 0.000 2.444 357 K HA -0.011 4.308 4.320 -0.002 0.000 0.193 357 K C 0.147 176.719 176.600 -0.047 0.000 1.024 357 K CA 0.195 56.424 56.287 -0.097 0.000 1.077 357 K CB 0.126 32.538 32.500 -0.146 0.000 0.833 357 K HN 0.176 nan 8.250 nan 0.000 0.517 358 N N -0.053 118.625 118.700 -0.036 0.000 2.776 358 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 358 N C -1.159 174.270 175.510 -0.134 0.000 1.111 358 N CA 0.511 53.513 53.050 -0.079 0.000 0.711 358 N CB -1.448 36.955 38.487 -0.140 0.000 1.065 358 N HN 0.062 nan 8.380 nan 0.000 0.556 359 F N 0.362 120.273 119.950 -0.065 0.000 2.497 359 F HA 0.651 5.177 4.527 -0.002 0.000 0.331 359 F C 1.107 176.913 175.800 0.011 0.000 1.060 359 F CA -0.768 57.203 58.000 -0.048 0.000 0.989 359 F CB 1.036 39.993 39.000 -0.071 0.000 1.245 359 F HN 0.051 nan 8.300 nan 0.000 0.486 360 I N -1.287 119.431 120.570 0.247 0.000 2.689 360 I HA 0.400 4.568 4.170 -0.002 0.000 0.299 360 I C 0.023 176.265 176.117 0.208 0.000 1.059 360 I CA -0.630 60.799 61.300 0.215 0.000 1.055 360 I CB 2.156 40.264 38.000 0.180 0.000 1.243 360 I HN 0.649 nan 8.210 nan 0.000 0.425 361 H N 4.709 123.857 119.070 0.131 0.000 2.388 361 H HA 0.248 4.802 4.556 -0.002 0.000 0.304 361 H C 0.734 176.087 175.328 0.043 0.000 1.049 361 H CA 1.398 57.502 56.048 0.093 0.000 1.371 361 H CB 0.536 30.329 29.762 0.051 0.000 1.436 361 H HN 0.826 nan 8.280 nan 0.000 0.544 362 R N -0.183 120.467 120.500 0.251 0.000 3.954 362 R HA -0.164 4.175 4.340 -0.002 0.000 0.422 362 R C -0.776 175.637 176.300 0.187 0.000 1.091 362 R CA 1.107 57.293 56.100 0.143 0.000 1.168 362 R CB -1.404 28.816 30.300 -0.133 0.000 1.752 362 R HN 0.344 nan 8.270 nan 0.000 0.547 363 D N 0.258 120.888 120.400 0.383 0.000 3.453 363 D HA 0.203 4.842 4.640 -0.002 0.000 0.312 363 D C -0.725 175.683 176.300 0.179 0.000 1.349 363 D CA -0.196 53.948 54.000 0.240 0.000 0.739 363 D CB 0.307 41.171 40.800 0.107 0.000 1.312 363 D HN 0.099 nan 8.370 nan 0.000 0.628 364 L N 1.369 122.669 121.223 0.128 0.000 2.360 364 L HA 0.666 5.005 4.340 -0.002 0.000 0.276 364 L C 0.082 176.961 176.870 0.016 0.000 1.121 364 L CA 0.113 54.928 54.840 -0.042 0.000 0.845 364 L CB 0.831 42.952 42.059 0.102 0.000 1.143 364 L HN 0.347 nan 8.230 nan 0.000 0.452 365 A N 2.863 125.629 122.820 -0.090 0.000 2.583 365 A HA 0.572 4.891 4.320 -0.002 0.000 0.292 365 A C 0.171 177.724 177.584 -0.052 0.000 1.045 365 A CA 0.051 52.011 52.037 -0.128 0.000 0.672 365 A CB 0.524 19.063 19.000 -0.768 0.000 1.283 365 A HN 0.749 nan 8.150 nan 0.000 0.419 366 A N 0.678 123.538 122.820 0.067 0.000 1.978 366 A HA -0.134 4.185 4.320 -0.002 0.000 0.220 366 A C 1.920 179.516 177.584 0.020 0.000 1.170 366 A CA 2.033 54.102 52.037 0.054 0.000 0.636 366 A CB -0.613 18.463 19.000 0.127 0.000 0.810 366 A HN 1.156 nan 8.150 nan 0.000 0.448 367 R N -0.417 120.077 120.500 -0.010 0.000 2.189 367 R HA -0.016 4.322 4.340 -0.002 0.000 0.223 367 R C 0.837 177.181 176.300 0.073 0.000 1.092 367 R CA 1.733 57.848 56.100 0.026 0.000 0.989 367 R CB -0.619 29.648 30.300 -0.054 0.000 0.876 367 R HN 0.605 nan 8.270 nan 0.000 0.457 368 N N -0.479 118.203 118.700 -0.031 0.000 2.230 368 N HA 0.145 4.884 4.740 -0.002 0.000 0.202 368 N C -0.799 174.622 175.510 -0.149 0.000 1.119 368 N CA -0.630 52.373 53.050 -0.078 0.000 0.851 368 N CB 0.669 39.100 38.487 -0.094 0.000 0.990 368 N HN 0.115 nan 8.380 nan 0.000 0.497 369 C N 1.083 120.316 119.300 -0.113 0.000 2.366 369 C HA 0.572 5.031 4.460 -0.002 0.000 0.345 369 C C 0.099 175.017 174.990 -0.121 0.000 1.209 369 C CA -0.803 58.135 59.018 -0.133 0.000 2.050 369 C CB 0.495 28.168 27.740 -0.112 0.000 2.359 369 C HN 0.241 nan 8.230 nan 0.000 0.527 370 L N 1.940 123.075 121.223 -0.147 0.000 2.323 370 L HA 0.827 5.166 4.340 -0.002 0.000 0.265 370 L C -0.700 176.073 176.870 -0.162 0.000 1.012 370 L CA -0.651 54.096 54.840 -0.155 0.000 0.820 370 L CB 1.586 43.528 42.059 -0.194 0.000 1.334 370 L HN 0.314 nan 8.230 nan 0.000 0.427 371 V N 0.225 120.037 119.914 -0.170 0.000 2.680 371 V HA 0.834 4.953 4.120 -0.002 0.000 0.309 371 V C 0.279 176.322 176.094 -0.085 0.000 1.052 371 V CA -0.351 61.816 62.300 -0.222 0.000 0.908 371 V CB 1.677 33.197 31.823 -0.505 0.000 1.001 371 V HN 0.916 nan 8.190 nan 0.000 0.431 372 G N 1.528 110.283 108.800 -0.075 0.000 3.211 372 G HA2 0.567 4.526 3.960 -0.002 0.000 0.262 372 G HA3 0.567 4.526 3.960 -0.002 0.000 0.262 372 G C -0.730 174.185 174.900 0.025 0.000 1.352 372 G CA -0.549 44.600 45.100 0.083 0.000 1.004 372 G HN 0.504 nan 8.290 nan 0.000 0.559 373 E N 0.928 121.199 120.200 0.118 0.000 2.418 373 E HA 0.020 4.368 4.350 -0.002 0.000 0.261 373 E C 0.035 176.575 176.600 -0.101 0.000 1.070 373 E CA 0.111 56.522 56.400 0.018 0.000 0.931 373 E CB 0.344 30.107 29.700 0.105 0.000 0.954 373 E HN 0.486 nan 8.360 nan 0.000 0.439 374 N N 2.303 120.882 118.700 -0.202 0.000 2.725 374 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 374 N C -0.582 174.905 175.510 -0.038 0.000 1.103 374 N CA 0.978 53.941 53.050 -0.147 0.000 0.707 374 N CB -1.200 37.289 38.487 0.003 0.000 1.043 374 N HN 0.574 nan 8.380 nan 0.000 0.553 375 H N -3.510 115.539 119.070 -0.035 0.000 2.899 375 H HA -0.198 4.356 4.556 -0.002 0.000 0.282 375 H C 0.540 175.838 175.328 -0.049 0.000 1.198 375 H CA 1.059 57.091 56.048 -0.025 0.000 1.140 375 H CB -1.544 28.326 29.762 0.180 0.000 1.317 375 H HN 0.448 nan 8.280 nan 0.000 0.375 376 L N 0.723 121.937 121.223 -0.015 0.000 2.453 376 L HA 0.376 4.715 4.340 -0.002 0.000 0.272 376 L C -0.005 176.766 176.870 -0.166 0.000 1.182 376 L CA 0.066 54.857 54.840 -0.080 0.000 0.858 376 L CB 0.917 42.953 42.059 -0.038 0.000 1.120 376 L HN 0.033 nan 8.230 nan 0.000 0.474 377 V N 5.282 125.061 119.914 -0.225 0.000 2.735 377 V HA 0.604 4.723 4.120 -0.002 0.000 0.310 377 V C -0.342 175.652 176.094 -0.166 0.000 1.061 377 V CA -0.913 61.263 62.300 -0.207 0.000 0.913 377 V CB 1.964 33.643 31.823 -0.239 0.000 1.005 377 V HN 0.793 nan 8.190 nan 0.000 0.428 378 K N 2.471 122.787 120.400 -0.140 0.000 2.469 378 K HA 0.703 5.022 4.320 -0.002 0.000 0.254 378 K C -1.394 175.132 176.600 -0.123 0.000 0.939 378 K CA -0.836 55.386 56.287 -0.108 0.000 0.812 378 K CB 2.877 35.331 32.500 -0.078 0.000 1.301 378 K HN 0.379 nan 8.250 nan 0.000 0.433 379 V N 1.697 121.545 119.914 -0.110 0.000 2.732 379 V HA 0.566 4.685 4.120 -0.002 0.000 0.297 379 V C 0.131 176.115 176.094 -0.184 0.000 1.060 379 V CA -0.037 62.161 62.300 -0.170 0.000 1.038 379 V CB 1.155 32.873 31.823 -0.175 0.000 1.003 379 V HN 1.003 nan 8.190 nan 0.000 0.481 380 A N 2.763 125.373 122.820 -0.350 0.000 2.535 380 A HA 0.724 5.043 4.320 -0.002 0.000 0.296 380 A C -0.367 176.816 177.584 -0.668 0.000 1.248 380 A CA -0.174 51.561 52.037 -0.504 0.000 0.686 380 A CB 0.981 19.805 19.000 -0.293 0.000 1.315 380 A HN 0.903 nan 8.150 nan 0.000 0.460 381 D N -1.649 118.396 120.400 -0.592 0.000 3.729 381 D HA -0.142 4.497 4.640 -0.002 0.000 0.242 381 D C -0.748 175.164 176.300 -0.647 0.000 1.091 381 D CA 0.754 54.495 54.000 -0.432 0.000 1.096 381 D CB -1.444 39.215 40.800 -0.236 0.000 0.901 381 D HN 0.472 nan 8.370 nan 0.000 0.416 382 F N 0.362 120.158 119.950 -0.256 0.000 2.713 382 F HA 0.371 4.897 4.527 -0.002 0.000 0.294 382 F C 2.297 177.920 175.800 -0.296 0.000 1.152 382 F CA -0.004 57.772 58.000 -0.374 0.000 1.385 382 F CB 0.504 39.316 39.000 -0.312 0.000 0.981 382 F HN 0.358 nan 8.300 nan 0.000 0.514 383 G N 0.061 108.775 108.800 -0.144 0.000 2.479 383 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.220 383 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.220 383 G C 1.261 176.099 174.900 -0.103 0.000 1.115 383 G CA 0.958 45.996 45.100 -0.104 0.000 0.757 383 G HN 0.298 nan 8.290 nan 0.000 0.560 384 L N 0.625 121.758 121.223 -0.150 0.000 2.858 384 L HA 0.333 4.672 4.340 -0.002 0.000 0.251 384 L C 1.064 177.830 176.870 -0.174 0.000 1.149 384 L CA -0.202 54.550 54.840 -0.147 0.000 0.955 384 L CB 0.615 42.589 42.059 -0.141 0.000 1.289 384 L HN -0.093 nan 8.230 nan 0.000 0.542 385 S N 1.050 116.654 115.700 -0.160 0.000 2.568 385 S HA 0.509 4.978 4.470 -0.002 0.000 0.282 385 S C 0.222 174.799 174.600 -0.039 0.000 1.338 385 S CA -0.114 58.041 58.200 -0.075 0.000 1.045 385 S CB 0.535 63.749 63.200 0.024 0.000 0.873 385 S HN 0.242 nan 8.310 nan 0.000 0.516 386 R N 0.323 120.840 120.500 0.028 0.000 2.680 386 R HA 0.441 4.780 4.340 -0.002 0.000 0.269 386 R C -1.772 174.524 176.300 -0.007 0.000 1.026 386 R CA -1.022 55.056 56.100 -0.036 0.000 0.889 386 R CB 0.837 30.976 30.300 -0.268 0.000 1.241 386 R HN 0.375 nan 8.270 nan 0.000 0.463 387 L N 2.924 124.012 121.223 -0.225 0.000 2.265 387 L HA 0.364 4.702 4.340 -0.002 0.000 0.288 387 L C -0.351 176.312 176.870 -0.346 0.000 1.058 387 L CA -0.099 54.339 54.840 -0.670 0.000 0.809 387 L CB 0.873 42.459 42.059 -0.788 0.000 1.179 387 L HN 0.565 nan 8.230 nan 0.000 0.429 388 M N 3.376 122.808 119.600 -0.281 0.000 2.198 388 M HA 0.176 4.655 4.480 -0.002 0.000 0.315 388 M C 1.184 177.412 176.300 -0.121 0.000 1.134 388 M CA 0.312 55.534 55.300 -0.130 0.000 1.171 388 M CB 0.657 33.221 32.600 -0.060 0.000 1.413 388 M HN 0.822 nan 8.290 nan 0.000 0.467 389 T N -1.214 113.308 114.554 -0.052 0.000 3.174 389 T HA 0.299 4.648 4.350 -0.002 0.000 0.252 389 T C 0.725 175.413 174.700 -0.020 0.000 0.984 389 T CA 0.601 62.675 62.100 -0.044 0.000 1.113 389 T CB -0.073 68.781 68.868 -0.024 0.000 1.088 389 T HN 0.702 nan 8.240 nan 0.000 0.442 390 G N 0.155 108.959 108.800 0.007 0.000 2.702 390 G HA2 0.455 4.414 3.960 -0.002 0.000 0.254 390 G HA3 0.455 4.414 3.960 -0.002 0.000 0.254 390 G C -0.391 174.525 174.900 0.026 0.000 1.380 390 G CA -0.081 45.028 45.100 0.015 0.000 1.042 390 G HN 0.343 nan 8.290 nan 0.000 0.557 391 D N -1.097 119.323 120.400 0.032 0.000 2.350 391 D HA 0.183 4.822 4.640 -0.002 0.000 0.213 391 D C 0.766 177.107 176.300 0.069 0.000 1.031 391 D CA 0.680 54.706 54.000 0.043 0.000 0.861 391 D CB 0.564 41.383 40.800 0.031 0.000 0.926 391 D HN 0.451 nan 8.370 nan 0.000 0.520 392 T N -2.569 112.032 114.554 0.079 0.000 2.916 392 T HA 0.403 4.752 4.350 -0.002 0.000 0.298 392 T C -1.297 173.500 174.700 0.161 0.000 1.031 392 T CA -0.976 61.191 62.100 0.112 0.000 0.993 392 T CB 1.577 70.481 68.868 0.061 0.000 1.045 392 T HN -0.042 nan 8.240 nan 0.000 0.454 393 Y N 1.860 122.224 120.300 0.107 0.000 2.387 393 Y HA 0.640 5.188 4.550 -0.002 0.000 0.336 393 Y C -0.577 175.424 175.900 0.169 0.000 1.067 393 Y CA -0.643 57.519 58.100 0.104 0.000 1.114 393 Y CB 2.016 40.530 38.460 0.090 0.000 1.208 393 Y HN 0.849 nan 8.280 nan 0.000 0.458 394 T N 6.257 120.424 114.554 -0.646 0.000 2.772 394 T HA 0.676 5.025 4.350 -0.002 0.000 0.288 394 T C -0.286 174.013 174.700 -0.669 0.000 0.994 394 T CA -0.478 61.384 62.100 -0.397 0.000 0.951 394 T CB 0.564 69.313 68.868 -0.199 0.000 0.933 394 T HN 0.868 nan 8.240 nan 0.000 0.447 395 A N 2.680 125.402 122.820 -0.162 0.000 2.407 395 A HA 0.369 4.687 4.320 -0.002 0.000 0.248 395 A C 1.098 178.795 177.584 0.190 0.000 1.082 395 A CA -0.063 52.051 52.037 0.128 0.000 0.785 395 A CB -0.096 19.244 19.000 0.566 0.000 1.020 395 A HN 1.022 nan 8.150 nan 0.000 0.489 396 H N 1.372 120.486 119.070 0.075 0.000 2.237 396 H HA -0.070 4.485 4.556 -0.002 0.000 0.266 396 H C 1.023 176.376 175.328 0.041 0.000 1.136 396 H CA 2.760 58.841 56.048 0.055 0.000 1.236 396 H CB -0.575 29.224 29.762 0.063 0.000 1.480 396 H HN 1.959 nan 8.280 nan 0.000 0.570 397 A N -3.006 119.939 122.820 0.208 0.000 2.428 397 A HA 0.442 4.761 4.320 -0.002 0.000 0.684 397 A C 1.341 178.953 177.584 0.046 0.000 0.139 397 A CA 0.556 52.654 52.037 0.101 0.000 0.040 397 A CB -0.803 18.239 19.000 0.071 0.000 3.961 397 A HN 1.526 nan 8.150 nan 0.000 0.547 398 G N -0.086 108.699 108.800 -0.026 0.000 2.383 398 G HA2 0.269 4.228 3.960 -0.002 0.000 0.229 398 G HA3 0.269 4.228 3.960 -0.002 0.000 0.229 398 G C 1.560 176.365 174.900 -0.158 0.000 1.089 398 G CA 1.312 46.370 45.100 -0.069 0.000 0.640 398 G HN 2.809 nan 8.290 nan 0.000 0.510 399 A N 1.191 123.907 122.820 -0.174 0.000 2.609 399 A HA 0.424 4.742 4.320 -0.002 0.000 0.232 399 A C 0.630 177.806 177.584 -0.679 0.000 1.041 399 A CA 1.068 52.909 52.037 -0.327 0.000 0.753 399 A CB 0.208 19.100 19.000 -0.179 0.000 0.966 399 A HN 0.386 nan 8.150 nan 0.000 0.510 400 K N 1.117 121.184 120.400 -0.554 0.000 2.156 400 K HA 0.680 4.999 4.320 -0.002 0.000 0.254 400 K C -0.979 175.342 176.600 -0.466 0.000 0.950 400 K CA 0.024 56.001 56.287 -0.516 0.000 0.849 400 K CB 1.299 33.675 32.500 -0.208 0.000 1.100 400 K HN 0.607 nan 8.250 nan 0.000 0.434 401 F N 0.879 120.881 119.950 0.086 0.000 2.631 401 F HA 0.382 4.909 4.527 -0.000 0.000 0.328 401 F C -1.781 174.100 175.800 0.135 0.000 1.067 401 F CA -2.459 55.621 58.000 0.132 0.000 0.969 401 F CB 1.396 40.510 39.000 0.191 0.000 1.332 401 F HN 0.243 nan 8.300 nan 0.000 0.490 402 P HA 0.322 nan 4.420 nan 0.000 0.247 402 P C 0.816 178.381 177.300 0.441 0.000 1.756 402 P CA 0.113 63.433 63.100 0.367 0.000 1.117 402 P CB 0.036 31.911 31.700 0.292 0.000 1.869 403 I N 1.216 121.975 120.570 0.316 0.000 2.147 403 I HA -0.394 3.775 4.170 -0.002 0.000 0.245 403 I C 1.853 178.052 176.117 0.137 0.000 1.059 403 I CA 1.801 63.220 61.300 0.198 0.000 1.320 403 I CB -0.287 37.775 38.000 0.103 0.000 1.021 403 I HN 0.304 nan 8.210 nan 0.000 0.415 404 K N -0.785 119.720 120.400 0.176 0.000 2.439 404 K HA -0.122 4.197 4.320 -0.002 0.000 0.197 404 K C 1.463 178.046 176.600 -0.029 0.000 1.041 404 K CA 0.843 57.112 56.287 -0.030 0.000 0.970 404 K CB 0.010 32.379 32.500 -0.219 0.000 0.773 404 K HN 0.490 nan 8.250 nan 0.000 0.479 405 W N 1.221 122.654 121.300 0.222 0.000 3.127 405 W HA 0.130 4.788 4.660 -0.003 0.000 0.344 405 W C -0.130 176.560 176.519 0.284 0.000 1.151 405 W CA -0.130 57.388 57.345 0.289 0.000 1.765 405 W CB 0.573 30.178 29.460 0.241 0.000 1.085 405 W HN -0.204 nan 8.180 nan 0.000 0.596 406 T N 1.626 116.353 114.554 0.289 0.000 2.771 406 T HA 0.484 4.833 4.350 -0.002 0.000 0.291 406 T C 0.463 174.879 174.700 -0.474 0.000 0.954 406 T CA -0.272 61.828 62.100 0.000 0.000 1.045 406 T CB 1.863 70.726 68.868 -0.009 0.000 0.917 406 T HN -0.013 nan 8.240 nan 0.000 0.484 407 A N 5.506 127.891 122.820 -0.725 0.000 2.466 407 A HA 0.338 4.656 4.320 -0.002 0.000 0.238 407 A C -1.109 175.839 177.584 -1.059 0.000 1.074 407 A CA -1.093 50.122 52.037 -1.369 0.000 0.774 407 A CB -0.169 18.389 19.000 -0.736 0.000 1.015 407 A HN 0.526 nan 8.150 nan 0.000 0.498 408 P HA -0.234 nan 4.420 nan 0.000 0.214 408 P C 1.378 178.316 177.300 -0.602 0.000 1.163 408 P CA 1.746 64.324 63.100 -0.870 0.000 0.889 408 P CB 0.020 30.775 31.700 -1.576 0.000 0.790 409 E N -0.217 119.598 120.200 -0.641 0.000 2.265 409 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 409 E C 1.520 177.861 176.600 -0.433 0.000 0.996 409 E CA 1.466 57.643 56.400 -0.371 0.000 0.832 409 E CB -1.060 28.520 29.700 -0.200 0.000 0.756 409 E HN 0.193 nan 8.360 nan 0.000 0.491 410 S N 1.102 116.424 115.700 -0.629 0.000 2.377 410 S HA 0.075 4.544 4.470 -0.002 0.000 0.223 410 S C 2.154 176.397 174.600 -0.594 0.000 1.030 410 S CA 0.562 58.230 58.200 -0.887 0.000 0.970 410 S CB -0.196 62.147 63.200 -1.429 0.000 0.830 410 S HN 0.175 nan 8.310 nan 0.000 0.473 411 L N 1.186 122.138 121.223 -0.453 0.000 2.017 411 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 411 L C 2.753 179.420 176.870 -0.339 0.000 1.073 411 L CA 1.412 56.114 54.840 -0.230 0.000 0.745 411 L CB -0.578 41.388 42.059 -0.155 0.000 0.894 411 L HN 0.344 nan 8.230 nan 0.000 0.432 412 A N -1.314 121.134 122.820 -0.621 0.000 1.975 412 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 412 A C 1.462 178.548 177.584 -0.830 0.000 1.170 412 A CA 0.993 52.462 52.037 -0.947 0.000 0.656 412 A CB -0.288 17.851 19.000 -1.435 0.000 0.821 412 A HN 0.532 nan 8.150 nan 0.000 0.449 413 Y N -1.993 118.223 120.300 -0.140 0.000 2.563 413 Y HA 0.293 4.842 4.550 -0.002 0.000 0.250 413 Y C 0.651 176.506 175.900 -0.075 0.000 1.126 413 Y CA -0.358 57.684 58.100 -0.095 0.000 1.231 413 Y CB 0.003 38.405 38.460 -0.097 0.000 1.288 413 Y HN 0.337 nan 8.280 nan 0.000 0.537 414 N N 0.833 119.519 118.700 -0.024 0.000 2.741 414 N HA -0.165 4.574 4.740 -0.002 0.000 0.251 414 N C -0.942 174.544 175.510 -0.042 0.000 1.112 414 N CA 0.325 53.406 53.050 0.051 0.000 0.750 414 N CB -0.356 38.286 38.487 0.259 0.000 1.119 414 N HN 0.105 nan 8.380 nan 0.000 0.561 415 K N 0.906 121.187 120.400 -0.198 0.000 2.262 415 K HA 0.340 4.659 4.320 -0.002 0.000 0.282 415 K C -0.290 176.129 176.600 -0.302 0.000 1.066 415 K CA 0.203 56.418 56.287 -0.120 0.000 0.901 415 K CB 0.275 32.746 32.500 -0.048 0.000 1.089 415 K HN 0.048 nan 8.250 nan 0.000 0.476 416 F N 0.199 120.154 119.950 0.009 0.000 2.507 416 F HA 0.452 4.977 4.527 -0.003 0.000 0.327 416 F C 0.895 176.747 175.800 0.087 0.000 1.068 416 F CA -0.351 57.675 58.000 0.043 0.000 0.965 416 F CB 1.947 41.010 39.000 0.105 0.000 1.192 416 F HN 0.573 nan 8.300 nan 0.000 0.476 417 S N 0.705 116.564 115.700 0.266 0.000 2.703 417 S HA 0.342 4.811 4.470 -0.002 0.000 0.273 417 S C 0.048 174.773 174.600 0.209 0.000 1.178 417 S CA -0.732 57.585 58.200 0.194 0.000 0.838 417 S CB 0.803 64.073 63.200 0.115 0.000 1.178 417 S HN 0.557 nan 8.310 nan 0.000 0.494 418 I N 1.412 122.091 120.570 0.182 0.000 2.361 418 I HA 0.013 4.182 4.170 -0.002 0.000 0.251 418 I C 1.900 178.132 176.117 0.192 0.000 1.133 418 I CA 1.606 63.046 61.300 0.233 0.000 1.413 418 I CB -0.366 37.761 38.000 0.211 0.000 1.073 418 I HN 0.594 nan 8.210 nan 0.000 0.424 419 K N 0.494 120.961 120.400 0.111 0.000 2.211 419 K HA -0.025 4.293 4.320 -0.002 0.000 0.203 419 K C 2.294 178.979 176.600 0.143 0.000 1.050 419 K CA 1.401 57.729 56.287 0.069 0.000 0.945 419 K CB -0.843 31.686 32.500 0.048 0.000 0.732 419 K HN 0.578 nan 8.250 nan 0.000 0.451 420 S N 0.917 116.710 115.700 0.156 0.000 2.428 420 S HA -0.092 4.376 4.470 -0.002 0.000 0.230 420 S C 1.434 176.229 174.600 0.326 0.000 1.014 420 S CA 0.920 59.223 58.200 0.171 0.000 0.957 420 S CB -0.080 63.148 63.200 0.047 0.000 0.784 420 S HN 0.106 nan 8.310 nan 0.000 0.499 421 D N 1.525 122.140 120.400 0.357 0.000 2.178 421 D HA 0.025 4.664 4.640 -0.002 0.000 0.202 421 D C 1.989 178.614 176.300 0.543 0.000 0.974 421 D CA 0.612 54.899 54.000 0.479 0.000 0.841 421 D CB -0.317 40.810 40.800 0.545 0.000 0.953 421 D HN 0.324 nan 8.370 nan 0.000 0.478 422 V N 0.661 120.714 119.914 0.231 0.000 2.427 422 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 422 V C 2.145 178.405 176.094 0.277 0.000 1.051 422 V CA 1.042 63.311 62.300 -0.051 0.000 1.048 422 V CB -0.387 31.226 31.823 -0.350 0.000 0.666 422 V HN 0.389 nan 8.190 nan 0.000 0.456 423 W N 1.393 122.809 121.300 0.192 0.000 2.333 423 W HA -0.266 4.393 4.660 -0.001 0.000 0.316 423 W C 2.522 179.302 176.519 0.435 0.000 1.215 423 W CA 2.549 60.088 57.345 0.323 0.000 1.278 423 W CB -0.629 28.961 29.460 0.216 0.000 1.154 423 W HN 0.293 nan 8.180 nan 0.000 0.486 424 A N 0.238 123.491 122.820 0.722 0.000 1.917 424 A HA -0.278 4.041 4.320 -0.002 0.000 0.219 424 A C 1.955 179.874 177.584 0.559 0.000 1.182 424 A CA 1.845 54.276 52.037 0.657 0.000 0.633 424 A CB -1.656 17.684 19.000 0.567 0.000 0.819 424 A HN 0.406 nan 8.150 nan 0.000 0.448 425 F N 1.132 121.303 119.950 0.369 0.000 2.171 425 F HA -0.042 4.483 4.527 -0.002 0.000 0.300 425 F C 2.274 178.188 175.800 0.191 0.000 1.090 425 F CA 1.466 59.636 58.000 0.283 0.000 1.293 425 F CB -0.618 38.608 39.000 0.376 0.000 1.013 425 F HN 0.203 nan 8.300 nan 0.000 0.486 426 G N -0.171 108.755 108.800 0.209 0.000 2.418 426 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 426 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 426 G C 1.720 176.755 174.900 0.225 0.000 1.158 426 G CA 1.156 46.182 45.100 -0.122 0.000 0.771 426 G HN 0.337 nan 8.290 nan 0.000 0.545 427 V N 0.784 120.995 119.914 0.494 0.000 2.427 427 V HA -0.114 4.004 4.120 -0.002 0.000 0.248 427 V C 2.651 178.917 176.094 0.287 0.000 1.051 427 V CA 1.500 64.010 62.300 0.350 0.000 1.048 427 V CB -0.411 31.450 31.823 0.064 0.000 0.666 427 V HN 0.362 nan 8.190 nan 0.000 0.456 428 L N -0.105 121.259 121.223 0.235 0.000 2.046 428 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 428 L C 2.184 179.020 176.870 -0.056 0.000 1.077 428 L CA 1.847 56.762 54.840 0.126 0.000 0.747 428 L CB -0.722 41.325 42.059 -0.020 0.000 0.896 428 L HN 0.203 nan 8.230 nan 0.000 0.432 429 L N -2.017 119.053 121.223 -0.255 0.000 2.079 429 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 429 L C 2.428 179.298 176.870 -0.001 0.000 1.081 429 L CA 1.837 56.526 54.840 -0.251 0.000 0.752 429 L CB -0.693 41.207 42.059 -0.266 0.000 0.896 429 L HN 0.521 nan 8.230 nan 0.000 0.433 430 W N 1.254 122.530 121.300 -0.041 0.000 2.381 430 W HA -0.172 4.487 4.660 -0.002 0.000 0.301 430 W C 2.424 178.940 176.519 -0.006 0.000 1.205 430 W CA 1.423 58.783 57.345 0.026 0.000 1.285 430 W CB 0.066 29.599 29.460 0.122 0.000 1.133 430 W HN 0.087 nan 8.180 nan 0.000 0.521 431 E N 0.111 120.502 120.200 0.318 0.000 2.110 431 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 431 E C 2.071 178.645 176.600 -0.042 0.000 0.988 431 E CA 1.759 58.276 56.400 0.195 0.000 0.804 431 E CB -0.446 29.430 29.700 0.293 0.000 0.745 431 E HN 0.396 nan 8.360 nan 0.000 0.458 432 I N 1.054 121.566 120.570 -0.097 0.000 2.202 432 I HA -0.225 3.943 4.170 -0.002 0.000 0.242 432 I C 2.562 178.469 176.117 -0.349 0.000 1.091 432 I CA 0.858 62.029 61.300 -0.215 0.000 1.368 432 I CB -0.302 37.571 38.000 -0.212 0.000 1.058 432 I HN 0.058 nan 8.210 nan 0.000 0.410 433 A N 0.454 123.098 122.820 -0.293 0.000 2.024 433 A HA -0.209 4.109 4.320 -0.002 0.000 0.220 433 A C 2.174 179.562 177.584 -0.327 0.000 1.164 433 A CA 2.273 54.127 52.037 -0.305 0.000 0.643 433 A CB -1.002 17.848 19.000 -0.251 0.000 0.806 433 A HN 0.546 nan 8.150 nan 0.000 0.451 434 T N -6.714 107.597 114.554 -0.405 0.000 3.145 434 T HA 0.268 4.617 4.350 -0.002 0.000 0.255 434 T C 0.224 174.919 174.700 -0.009 0.000 1.039 434 T CA 0.092 62.012 62.100 -0.300 0.000 0.928 434 T CB -0.662 67.806 68.868 -0.665 0.000 1.029 434 T HN 0.504 nan 8.240 nan 0.000 0.554 435 Y N 1.187 121.403 120.300 -0.140 0.000 3.389 435 Y HA -0.113 4.436 4.550 -0.002 0.000 0.213 435 Y C 1.403 177.284 175.900 -0.032 0.000 1.272 435 Y CA 0.901 58.958 58.100 -0.071 0.000 1.444 435 Y CB -2.016 36.402 38.460 -0.071 0.000 1.445 435 Y HN 0.744 nan 8.280 nan 0.000 0.583 436 G N -1.017 107.820 108.800 0.062 0.000 2.130 436 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.216 436 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.216 436 G C 0.220 175.205 174.900 0.141 0.000 0.999 436 G CA -0.044 45.125 45.100 0.116 0.000 0.686 436 G HN 0.388 nan 8.290 nan 0.000 0.515 437 M N 0.784 120.446 119.600 0.102 0.000 2.228 437 M HA 0.386 4.864 4.480 -0.002 0.000 0.326 437 M C 1.226 177.737 176.300 0.352 0.000 1.122 437 M CA -0.031 55.370 55.300 0.169 0.000 1.161 437 M CB 1.216 33.864 32.600 0.081 0.000 1.437 437 M HN 0.275 nan 8.290 nan 0.000 0.465 438 S N 2.293 118.181 115.700 0.313 0.000 2.531 438 S HA 0.300 4.769 4.470 -0.002 0.000 0.279 438 S C -2.348 172.393 174.600 0.236 0.000 1.305 438 S CA -1.367 57.003 58.200 0.283 0.000 1.058 438 S CB 0.376 63.696 63.200 0.200 0.000 0.899 438 S HN 0.280 nan 8.310 nan 0.000 0.493 439 P HA 0.208 nan 4.420 nan 0.000 0.272 439 P C -0.830 176.202 177.300 -0.446 0.000 1.230 439 P CA -0.054 62.638 63.100 -0.680 0.000 0.788 439 P CB -0.068 31.123 31.700 -0.848 0.000 0.949 440 Y N -2.312 117.642 120.300 -0.577 0.000 3.078 440 Y HA -0.162 4.387 4.550 -0.002 0.000 0.202 440 Y C -1.724 174.101 175.900 -0.126 0.000 1.322 440 Y CA -0.288 57.641 58.100 -0.286 0.000 1.118 440 Y CB -2.817 35.497 38.460 -0.243 0.000 1.343 440 Y HN 0.397 nan 8.280 nan 0.000 0.499 441 P HA 0.195 nan 4.420 nan 0.000 0.258 441 P C 1.173 178.512 177.300 0.065 0.000 1.172 441 P CA 2.114 65.259 63.100 0.075 0.000 0.762 441 P CB 0.718 32.492 31.700 0.123 0.000 0.764 442 G N 4.106 112.937 108.800 0.052 0.000 4.045 442 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.261 442 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.261 442 G C -0.180 174.726 174.900 0.011 0.000 1.772 442 G CA -0.215 44.901 45.100 0.027 0.000 1.264 442 G HN 0.585 nan 8.290 nan 0.000 0.609 443 I N 2.731 123.296 120.570 -0.009 0.000 3.363 443 I HA -0.095 4.074 4.170 -0.002 0.000 0.329 443 I C -0.024 176.072 176.117 -0.034 0.000 1.086 443 I CA 0.779 62.053 61.300 -0.044 0.000 1.939 443 I CB -0.788 37.184 38.000 -0.046 0.000 1.112 443 I HN 0.371 nan 8.210 nan 0.000 0.415 444 D N 6.215 126.588 120.400 -0.045 0.000 2.304 444 D HA 0.232 4.870 4.640 -0.002 0.000 0.247 444 D C 1.476 177.748 176.300 -0.047 0.000 1.089 444 D CA -0.494 53.487 54.000 -0.030 0.000 0.910 444 D CB 1.342 42.126 40.800 -0.026 0.000 1.199 444 D HN 0.391 nan 8.370 nan 0.000 0.426 445 L N 1.366 122.571 121.223 -0.029 0.000 2.137 445 L HA -0.271 4.068 4.340 -0.002 0.000 0.213 445 L C 2.307 179.153 176.870 -0.039 0.000 1.085 445 L CA 1.410 56.229 54.840 -0.035 0.000 0.760 445 L CB -0.574 41.486 42.059 0.001 0.000 0.893 445 L HN 0.382 nan 8.230 nan 0.000 0.434 446 S N -1.177 114.505 115.700 -0.029 0.000 2.453 446 S HA -0.169 4.300 4.470 -0.002 0.000 0.231 446 S C 1.747 176.332 174.600 -0.025 0.000 1.005 446 S CA 0.661 58.846 58.200 -0.024 0.000 0.949 446 S CB -0.135 63.053 63.200 -0.020 0.000 0.774 446 S HN 0.542 nan 8.310 nan 0.000 0.510 447 Q N 0.599 120.370 119.800 -0.047 0.000 2.339 447 Q HA 0.150 4.489 4.340 -0.002 0.000 0.205 447 Q C 2.157 178.110 176.000 -0.078 0.000 0.925 447 Q CA 0.654 56.422 55.803 -0.059 0.000 0.898 447 Q CB -0.328 28.360 28.738 -0.084 0.000 1.013 447 Q HN 0.438 nan 8.270 nan 0.000 0.504 448 V N 0.801 120.640 119.914 -0.124 0.000 2.233 448 V HA -0.364 3.755 4.120 -0.002 0.000 0.252 448 V C 1.976 178.009 176.094 -0.103 0.000 1.063 448 V CA 2.407 64.583 62.300 -0.207 0.000 1.032 448 V CB -0.822 30.807 31.823 -0.323 0.000 0.645 448 V HN 0.399 nan 8.190 nan 0.000 0.446 449 Y N 0.919 121.147 120.300 -0.119 0.000 2.165 449 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 449 Y C 2.633 178.549 175.900 0.026 0.000 1.155 449 Y CA 2.222 60.292 58.100 -0.050 0.000 1.164 449 Y CB -0.213 38.206 38.460 -0.069 0.000 0.978 449 Y HN 0.365 nan 8.280 nan 0.000 0.513 450 E N -0.034 120.234 120.200 0.113 0.000 2.077 450 E HA -0.222 4.126 4.350 -0.002 0.000 0.193 450 E C 2.179 178.749 176.600 -0.050 0.000 0.989 450 E CA 1.531 57.956 56.400 0.042 0.000 0.800 450 E CB -0.277 29.453 29.700 0.050 0.000 0.746 450 E HN 0.511 nan 8.360 nan 0.000 0.452 451 L N 0.578 121.772 121.223 -0.048 0.000 2.072 451 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 451 L C 2.441 179.353 176.870 0.069 0.000 1.079 451 L CA 0.702 55.530 54.840 -0.019 0.000 0.752 451 L CB -0.260 41.745 42.059 -0.091 0.000 0.906 451 L HN 0.149 nan 8.230 nan 0.000 0.436 452 L N -0.365 120.888 121.223 0.050 0.000 2.046 452 L HA -0.240 4.098 4.340 -0.002 0.000 0.208 452 L C 2.555 179.466 176.870 0.069 0.000 1.077 452 L CA 1.414 56.354 54.840 0.167 0.000 0.747 452 L CB -0.508 41.661 42.059 0.184 0.000 0.896 452 L HN 0.344 nan 8.230 nan 0.000 0.432 453 E N 0.639 120.722 120.200 -0.194 0.000 2.209 453 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 453 E C 1.670 178.006 176.600 -0.441 0.000 0.993 453 E CA 1.048 57.053 56.400 -0.657 0.000 0.819 453 E CB 0.191 29.589 29.700 -0.503 0.000 0.745 453 E HN 0.390 nan 8.360 nan 0.000 0.477 454 K N -0.002 120.284 120.400 -0.191 0.000 2.444 454 K HA -0.020 4.299 4.320 -0.002 0.000 0.193 454 K C -0.023 176.545 176.600 -0.054 0.000 1.024 454 K CA 0.622 56.843 56.287 -0.111 0.000 1.077 454 K CB 0.381 32.856 32.500 -0.040 0.000 0.833 454 K HN 0.060 nan 8.250 nan 0.000 0.517 455 D N -1.072 119.302 120.400 -0.044 0.000 3.103 455 D HA -0.229 4.409 4.640 -0.002 0.000 0.211 455 D C -0.718 175.637 176.300 0.093 0.000 1.100 455 D CA 0.403 54.421 54.000 0.030 0.000 0.961 455 D CB -1.468 39.329 40.800 -0.005 0.000 1.093 455 D HN 0.367 nan 8.370 nan 0.000 0.427 456 Y N 1.266 121.583 120.300 0.029 0.000 2.346 456 Y HA 0.539 5.087 4.550 -0.002 0.000 0.330 456 Y C 0.174 176.123 175.900 0.081 0.000 1.178 456 Y CA 0.142 58.271 58.100 0.049 0.000 1.331 456 Y CB 0.519 38.996 38.460 0.029 0.000 1.253 456 Y HN -0.088 nan 8.280 nan 0.000 0.529 457 R N 5.583 125.591 120.500 -0.820 0.000 2.774 457 R HA 0.338 4.677 4.340 -0.002 0.000 0.272 457 R C -0.936 174.879 176.300 -0.809 0.000 1.000 457 R CA -1.159 54.605 56.100 -0.560 0.000 0.906 457 R CB 1.774 32.017 30.300 -0.095 0.000 1.227 457 R HN 0.867 nan 8.270 nan 0.000 0.468 458 M N 1.699 120.938 119.600 -0.602 0.000 2.252 458 M HA 0.052 4.531 4.480 -0.002 0.000 0.329 458 M C 0.598 176.938 176.300 0.066 0.000 1.101 458 M CA 0.906 55.966 55.300 -0.399 0.000 1.117 458 M CB 0.207 32.324 32.600 -0.805 0.000 1.563 458 M HN 0.250 nan 8.290 nan 0.000 0.445 459 E N 1.315 121.572 120.200 0.096 0.000 2.392 459 E HA 0.113 4.462 4.350 -0.002 0.000 0.256 459 E C -0.140 176.455 176.600 -0.008 0.000 1.145 459 E CA -0.411 56.036 56.400 0.078 0.000 0.929 459 E CB 0.593 30.323 29.700 0.050 0.000 0.998 459 E HN 0.429 nan 8.360 nan 0.000 0.442 460 R N 2.414 122.543 120.500 -0.617 0.000 2.449 460 R HA 0.085 4.424 4.340 -0.002 0.000 0.296 460 R C -2.266 173.872 176.300 -0.271 0.000 1.047 460 R CA -1.154 54.414 56.100 -0.887 0.000 1.018 460 R CB 0.129 29.757 30.300 -1.120 0.000 0.962 460 R HN 0.178 nan 8.270 nan 0.000 0.428 461 P HA -0.015 nan 4.420 nan 0.000 0.272 461 P C -0.935 176.278 177.300 -0.146 0.000 1.223 461 P CA -0.227 62.767 63.100 -0.176 0.000 0.784 461 P CB 0.574 32.046 31.700 -0.380 0.000 0.923 462 E N 1.424 121.559 120.200 -0.109 0.000 2.480 462 E HA 0.096 4.445 4.350 -0.002 0.000 0.258 462 E C 1.384 177.944 176.600 -0.066 0.000 0.984 462 E CA 1.523 57.877 56.400 -0.076 0.000 0.930 462 E CB -0.193 29.475 29.700 -0.054 0.000 0.936 462 E HN 0.769 nan 8.360 nan 0.000 0.466 463 G N 3.207 111.975 108.800 -0.052 0.000 2.176 463 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.253 463 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.253 463 G C 0.500 175.383 174.900 -0.030 0.000 0.979 463 G CA 0.158 45.240 45.100 -0.030 0.000 0.641 463 G HN 0.663 nan 8.290 nan 0.000 0.530 464 C N 3.934 123.201 119.300 -0.056 0.000 2.482 464 C HA 0.623 5.082 4.460 -0.002 0.000 0.378 464 C C -1.064 173.918 174.990 -0.013 0.000 1.284 464 C CA -1.926 57.070 59.018 -0.038 0.000 1.826 464 C CB 0.151 27.858 27.740 -0.056 0.000 2.473 464 C HN 0.450 nan 8.230 nan 0.000 0.562 465 P HA 0.033 nan 4.420 nan 0.000 0.264 465 P C 0.436 177.751 177.300 0.025 0.000 1.183 465 P CA 0.699 63.803 63.100 0.008 0.000 0.763 465 P CB 0.570 32.274 31.700 0.008 0.000 0.807 466 E N 3.342 123.555 120.200 0.021 0.000 2.130 466 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 466 E C 1.626 178.255 176.600 0.049 0.000 0.998 466 E CA 1.829 58.262 56.400 0.055 0.000 0.806 466 E CB -0.296 29.424 29.700 0.032 0.000 0.738 466 E HN 0.405 nan 8.360 nan 0.000 0.459 467 K N -0.768 119.627 120.400 -0.008 0.000 2.097 467 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 467 K C 2.042 178.586 176.600 -0.095 0.000 1.049 467 K CA 1.242 57.492 56.287 -0.062 0.000 0.933 467 K CB -0.033 32.412 32.500 -0.092 0.000 0.717 467 K HN 0.033 nan 8.250 nan 0.000 0.442 468 V N 0.346 120.229 119.914 -0.052 0.000 2.358 468 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 468 V C 1.952 178.056 176.094 0.018 0.000 1.047 468 V CA 1.511 63.793 62.300 -0.031 0.000 1.035 468 V CB -0.499 31.369 31.823 0.075 0.000 0.658 468 V HN 0.286 nan 8.190 nan 0.000 0.452 469 Y N 1.108 121.361 120.300 -0.077 0.000 2.224 469 Y HA -0.211 4.338 4.550 -0.002 0.000 0.289 469 Y C 2.523 178.340 175.900 -0.139 0.000 1.146 469 Y CA 1.914 59.960 58.100 -0.091 0.000 1.182 469 Y CB -0.256 38.177 38.460 -0.044 0.000 0.983 469 Y HN 0.380 nan 8.280 nan 0.000 0.524 470 E N -0.026 120.096 120.200 -0.130 0.000 2.033 470 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 470 E C 2.181 178.612 176.600 -0.282 0.000 1.011 470 E CA 2.008 58.284 56.400 -0.206 0.000 0.815 470 E CB -0.430 29.201 29.700 -0.115 0.000 0.755 470 E HN 0.533 nan 8.360 nan 0.000 0.451 471 L N 0.085 121.169 121.223 -0.232 0.000 2.042 471 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 471 L C 2.705 179.373 176.870 -0.336 0.000 1.076 471 L CA 1.175 55.891 54.840 -0.207 0.000 0.749 471 L CB -0.285 41.707 42.059 -0.112 0.000 0.893 471 L HN 0.311 nan 8.230 nan 0.000 0.432 472 M N -1.202 118.109 119.600 -0.481 0.000 2.080 472 M HA -0.218 4.261 4.480 -0.002 0.000 0.260 472 M C 2.448 177.961 176.300 -1.312 0.000 1.068 472 M CA 1.583 56.305 55.300 -0.964 0.000 1.109 472 M CB -0.356 31.661 32.600 -0.971 0.000 1.342 472 M HN 0.151 nan 8.290 nan 0.000 0.405 473 R N 0.043 119.989 120.500 -0.923 0.000 2.096 473 R HA -0.017 4.321 4.340 -0.002 0.000 0.235 473 R C 2.175 178.243 176.300 -0.388 0.000 1.127 473 R CA 1.559 57.296 56.100 -0.604 0.000 0.968 473 R CB -1.178 28.820 30.300 -0.504 0.000 0.861 473 R HN 0.428 nan 8.270 nan 0.000 0.440 474 A N 0.280 122.887 122.820 -0.355 0.000 1.930 474 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 474 A C 2.522 179.972 177.584 -0.224 0.000 1.175 474 A CA 1.330 53.239 52.037 -0.212 0.000 0.627 474 A CB -0.793 18.105 19.000 -0.169 0.000 0.815 474 A HN 0.377 nan 8.150 nan 0.000 0.443 475 C N -2.003 117.069 119.300 -0.381 0.000 2.419 475 C HA -0.107 4.352 4.460 -0.002 0.000 0.281 475 C C 1.301 176.094 174.990 -0.327 0.000 1.336 475 C CA 0.012 58.820 59.018 -0.350 0.000 1.770 475 C CB -1.389 26.082 27.740 -0.449 0.000 1.929 475 C HN 0.802 nan 8.230 nan 0.000 0.509 476 W N 0.756 121.770 121.300 -0.477 0.000 3.086 476 W HA 0.332 4.991 4.660 -0.001 0.000 0.436 476 W C 0.414 176.811 176.519 -0.203 0.000 0.939 476 W CA -0.705 56.126 57.345 -0.856 0.000 2.108 476 W CB -1.210 27.595 29.460 -1.093 0.000 1.093 476 W HN 0.347 nan 8.180 nan 0.000 0.783 477 Q N 0.253 120.151 119.800 0.164 0.000 2.337 477 Q HA -0.084 4.254 4.340 -0.002 0.000 0.270 477 Q C 1.428 177.701 176.000 0.455 0.000 1.002 477 Q CA 0.084 56.036 55.803 0.248 0.000 0.888 477 Q CB 1.131 29.956 28.738 0.144 0.000 1.222 477 Q HN 0.367 nan 8.270 nan 0.000 0.400 478 W N 4.046 125.500 121.300 0.256 0.000 2.354 478 W HA -0.158 4.501 4.660 -0.002 0.000 0.315 478 W C -0.208 176.407 176.519 0.161 0.000 1.206 478 W CA 0.882 58.365 57.345 0.230 0.000 1.290 478 W CB 0.337 29.869 29.460 0.121 0.000 1.152 478 W HN 0.520 nan 8.180 nan 0.000 0.489 479 N N 1.626 120.525 118.700 0.332 0.000 2.452 479 N HA 0.027 4.766 4.740 -0.002 0.000 0.266 479 N C -1.806 173.765 175.510 0.102 0.000 1.175 479 N CA -0.780 52.377 53.050 0.179 0.000 0.945 479 N CB 0.657 39.255 38.487 0.186 0.000 1.063 479 N HN -0.033 nan 8.380 nan 0.000 0.472 480 P HA -0.180 nan 4.420 nan 0.000 0.216 480 P C 1.209 178.536 177.300 0.046 0.000 1.154 480 P CA 1.580 64.702 63.100 0.038 0.000 0.865 480 P CB 0.186 31.886 31.700 -0.001 0.000 0.789 481 S N -1.878 113.848 115.700 0.042 0.000 2.507 481 S HA -0.110 4.359 4.470 -0.002 0.000 0.235 481 S C 1.483 176.104 174.600 0.034 0.000 0.988 481 S CA 1.051 59.271 58.200 0.033 0.000 0.944 481 S CB -0.933 62.286 63.200 0.032 0.000 0.762 481 S HN 0.097 nan 8.310 nan 0.000 0.526 482 D N 1.538 121.970 120.400 0.054 0.000 2.355 482 D HA 0.119 4.758 4.640 -0.002 0.000 0.218 482 D C 0.579 176.896 176.300 0.028 0.000 1.004 482 D CA 0.250 54.279 54.000 0.048 0.000 0.880 482 D CB 0.121 40.968 40.800 0.078 0.000 0.911 482 D HN 0.526 nan 8.370 nan 0.000 0.528 483 R N 1.567 122.083 120.500 0.026 0.000 2.490 483 R HA 0.291 4.629 4.340 -0.002 0.000 0.278 483 R C -2.130 174.137 176.300 -0.056 0.000 1.069 483 R CA -1.346 54.747 56.100 -0.011 0.000 1.080 483 R CB 0.340 30.648 30.300 0.013 0.000 1.030 483 R HN 0.004 nan 8.270 nan 0.000 0.491 484 P HA -0.005 nan 4.420 nan 0.000 0.274 484 P C -0.584 176.616 177.300 -0.167 0.000 1.246 484 P CA -0.359 62.679 63.100 -0.102 0.000 0.795 484 P CB 0.892 32.535 31.700 -0.095 0.000 1.006 485 S N -0.002 115.626 115.700 -0.119 0.000 2.617 485 S HA 0.255 4.724 4.470 -0.002 0.000 0.269 485 S C 1.062 175.577 174.600 -0.141 0.000 1.292 485 S CA -0.438 57.688 58.200 -0.123 0.000 1.010 485 S CB 0.046 63.236 63.200 -0.017 0.000 0.944 485 S HN 0.314 nan 8.310 nan 0.000 0.536 486 F N 0.757 120.676 119.950 -0.052 0.000 2.234 486 F HA 0.003 4.528 4.527 -0.002 0.000 0.299 486 F C 2.770 178.554 175.800 -0.028 0.000 1.087 486 F CA 1.073 59.007 58.000 -0.109 0.000 1.340 486 F CB -0.582 38.331 39.000 -0.144 0.000 1.031 486 F HN 0.789 nan 8.300 nan 0.000 0.500 487 A N 0.258 123.180 122.820 0.170 0.000 1.908 487 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 487 A C 2.045 179.713 177.584 0.141 0.000 1.181 487 A CA 2.026 54.150 52.037 0.145 0.000 0.627 487 A CB -0.698 18.361 19.000 0.099 0.000 0.818 487 A HN 0.438 nan 8.150 nan 0.000 0.445 488 E N -0.348 119.901 120.200 0.082 0.000 2.015 488 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 488 E C 1.939 178.582 176.600 0.073 0.000 0.991 488 E CA 1.194 57.626 56.400 0.053 0.000 0.802 488 E CB -0.356 29.348 29.700 0.007 0.000 0.759 488 E HN 0.655 nan 8.360 nan 0.000 0.447 489 I N 0.974 121.589 120.570 0.075 0.000 2.113 489 I HA -0.369 3.800 4.170 -0.002 0.000 0.242 489 I C 2.666 178.954 176.117 0.284 0.000 1.064 489 I CA 1.897 63.290 61.300 0.156 0.000 1.320 489 I CB -0.426 37.621 38.000 0.079 0.000 1.028 489 I HN 0.204 nan 8.210 nan 0.000 0.406 490 H N 0.559 119.728 119.070 0.164 0.000 2.319 490 H HA -0.268 4.287 4.556 -0.002 0.000 0.299 490 H C 2.184 177.621 175.328 0.181 0.000 1.092 490 H CA 2.255 58.409 56.048 0.176 0.000 1.302 490 H CB -0.179 29.639 29.762 0.093 0.000 1.373 490 H HN 0.208 nan 8.280 nan 0.000 0.497 491 Q N 0.458 120.286 119.800 0.047 0.000 2.077 491 Q HA -0.164 4.175 4.340 -0.002 0.000 0.206 491 Q C 2.428 178.400 176.000 -0.047 0.000 0.989 491 Q CA 2.256 58.049 55.803 -0.016 0.000 0.853 491 Q CB -0.917 27.854 28.738 0.054 0.000 0.907 491 Q HN 0.613 nan 8.270 nan 0.000 0.418 492 A N -0.954 121.847 122.820 -0.031 0.000 1.873 492 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 492 A C 2.002 179.506 177.584 -0.134 0.000 1.186 492 A CA 1.407 53.381 52.037 -0.105 0.000 0.616 492 A CB -0.990 17.905 19.000 -0.175 0.000 0.823 492 A HN 0.467 nan 8.150 nan 0.000 0.442 493 F N -0.049 119.890 119.950 -0.020 0.000 2.171 493 F HA -0.144 4.382 4.527 -0.002 0.000 0.300 493 F C 2.375 178.191 175.800 0.026 0.000 1.090 493 F CA 1.749 59.761 58.000 0.019 0.000 1.293 493 F CB -0.111 38.922 39.000 0.054 0.000 1.013 493 F HN 0.404 nan 8.300 nan 0.000 0.486 494 E N -0.179 120.058 120.200 0.061 0.000 2.051 494 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 494 E C 2.025 178.710 176.600 0.143 0.000 0.991 494 E CA 1.862 58.305 56.400 0.072 0.000 0.799 494 E CB -0.106 29.510 29.700 -0.141 0.000 0.748 494 E HN 0.246 nan 8.360 nan 0.000 0.449 495 T N 0.749 115.333 114.554 0.050 0.000 2.746 495 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 495 T C 1.803 176.524 174.700 0.035 0.000 1.039 495 T CA 1.472 63.590 62.100 0.030 0.000 1.142 495 T CB -0.127 68.735 68.868 -0.010 0.000 0.866 495 T HN 0.220 nan 8.240 nan 0.000 0.444 496 M N -0.060 119.563 119.600 0.038 0.000 2.296 496 M HA 0.055 4.534 4.480 -0.002 0.000 0.265 496 M C 1.964 178.339 176.300 0.125 0.000 1.064 496 M CA 1.168 56.491 55.300 0.039 0.000 1.109 496 M CB -0.296 32.295 32.600 -0.014 0.000 1.396 496 M HN 0.230 nan 8.290 nan 0.000 0.430 497 F N 1.221 121.209 119.950 0.063 0.000 2.259 497 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 497 F C 2.379 178.204 175.800 0.041 0.000 1.088 497 F CA 1.351 59.402 58.000 0.085 0.000 1.358 497 F CB -0.162 38.921 39.000 0.139 0.000 1.040 497 F HN 0.061 nan 8.300 nan 0.000 0.505 498 Q N 0.554 120.295 119.800 -0.099 0.000 2.083 498 Q HA -0.201 4.138 4.340 -0.002 0.000 0.198 498 Q C 2.237 178.125 176.000 -0.187 0.000 0.969 498 Q CA 1.680 57.361 55.803 -0.204 0.000 0.838 498 Q CB -0.707 28.005 28.738 -0.043 0.000 0.900 498 Q HN 0.683 nan 8.270 nan 0.000 0.436 499 E N 0.337 120.472 120.200 -0.109 0.000 2.204 499 E HA -0.102 4.246 4.350 -0.002 0.000 0.194 499 E C 1.204 177.741 176.600 -0.105 0.000 0.989 499 E CA 1.258 57.606 56.400 -0.087 0.000 0.824 499 E CB 0.254 29.923 29.700 -0.052 0.000 0.756 499 E HN 0.166 nan 8.360 nan 0.000 0.477 500 S N -0.190 115.431 115.700 -0.131 0.000 2.503 500 S HA 0.007 4.476 4.470 -0.002 0.000 0.215 500 S C 1.789 176.287 174.600 -0.171 0.000 1.003 500 S CA 0.369 58.500 58.200 -0.115 0.000 0.910 500 S CB 0.371 63.536 63.200 -0.058 0.000 0.790 500 S HN 0.161 nan 8.310 nan 0.000 0.514 501 S N 1.877 117.385 115.700 -0.320 0.000 2.402 501 S HA 0.040 4.509 4.470 -0.002 0.000 0.229 501 S C 1.732 176.212 174.600 -0.201 0.000 1.021 501 S CA 0.634 58.620 58.200 -0.356 0.000 0.974 501 S CB -0.439 62.373 63.200 -0.647 0.000 0.800 501 S HN 0.466 nan 8.310 nan 0.000 0.484 502 I N 1.100 121.566 120.570 -0.174 0.000 2.127 502 I HA -0.198 3.971 4.170 -0.002 0.000 0.241 502 I C 2.509 178.578 176.117 -0.080 0.000 1.075 502 I CA 1.496 62.730 61.300 -0.110 0.000 1.334 502 I CB -0.456 37.489 38.000 -0.091 0.000 1.040 502 I HN 0.298 nan 8.210 nan 0.000 0.405 503 S N -0.074 115.581 115.700 -0.075 0.000 2.383 503 S HA -0.231 4.238 4.470 -0.002 0.000 0.227 503 S C 1.615 176.188 174.600 -0.045 0.000 1.026 503 S CA 1.676 59.845 58.200 -0.051 0.000 0.981 503 S CB -0.375 62.799 63.200 -0.043 0.000 0.818 503 S HN 0.510 nan 8.310 nan 0.000 0.472 504 D N 1.109 121.476 120.400 -0.056 0.000 2.117 504 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 504 D C 1.997 178.275 176.300 -0.036 0.000 0.982 504 D CA 0.962 54.938 54.000 -0.040 0.000 0.828 504 D CB -0.024 40.750 40.800 -0.042 0.000 0.967 504 D HN 0.086 nan 8.370 nan 0.000 0.464 505 E N -0.024 120.145 120.200 -0.052 0.000 2.110 505 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 505 E C 2.379 178.961 176.600 -0.029 0.000 0.988 505 E CA 0.464 56.840 56.400 -0.040 0.000 0.804 505 E CB -0.324 29.345 29.700 -0.051 0.000 0.745 505 E HN 0.263 nan 8.360 nan 0.000 0.458 506 V N 0.994 120.889 119.914 -0.032 0.000 2.358 506 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 506 V C 2.387 178.471 176.094 -0.017 0.000 1.047 506 V CA 1.849 64.135 62.300 -0.024 0.000 1.035 506 V CB -0.377 31.430 31.823 -0.025 0.000 0.658 506 V HN 0.168 nan 8.190 nan 0.000 0.452 507 E N 0.410 120.600 120.200 -0.017 0.000 2.153 507 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 507 E C 2.108 178.704 176.600 -0.006 0.000 0.988 507 E CA 1.349 57.743 56.400 -0.011 0.000 0.811 507 E CB -0.141 29.554 29.700 -0.009 0.000 0.746 507 E HN 0.565 nan 8.360 nan 0.000 0.466 508 K N 0.081 120.477 120.400 -0.006 0.000 1.985 508 K HA -0.202 4.117 4.320 -0.002 0.000 0.210 508 K C 2.183 178.782 176.600 -0.002 0.000 1.047 508 K CA 1.511 57.798 56.287 -0.001 0.000 0.932 508 K CB -0.264 32.236 32.500 -0.001 0.000 0.716 508 K HN 0.030 nan 8.250 nan 0.000 0.439 509 E N 1.271 121.467 120.200 -0.006 0.000 2.114 509 E HA -0.194 4.155 4.350 -0.002 0.000 0.199 509 E C 0.302 176.899 176.600 -0.004 0.000 1.008 509 E CA 1.117 57.514 56.400 -0.005 0.000 0.810 509 E CB -0.160 29.535 29.700 -0.008 0.000 0.739 509 E HN 0.020 nan 8.360 nan 0.000 0.456 510 L N 0.943 122.163 121.223 -0.005 0.000 2.511 510 L HA 0.397 4.736 4.340 -0.002 0.000 0.239 510 L C 0.548 177.417 176.870 -0.002 0.000 1.400 510 L CA 0.967 55.805 54.840 -0.005 0.000 1.226 510 L CB -0.047 42.009 42.059 -0.006 0.000 1.475 510 L HN 0.332 nan 8.230 nan 0.000 0.428 511 G N 0.000 108.799 108.800 -0.001 0.000 5.446 511 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 511 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 511 G CA 0.000 45.101 45.100 0.001 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925