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 3g4k_1_D DATA FIRST_RESID 246 DATA SEQUENCE PRFGVKTEQE DVLAKELEDV NKWGLHVFRI AELSGNRPLT VIMHTIFQER DATA SEQUENCE DLLKTFKIPV DTLITYLMTL EDHYHADVAY HNNIHAADVV QSTHVLLSTP DATA SEQUENCE ALEAVFTDLE ILAAIFASAI HDVDHPGVSN QFLINTNSEL ALMYNDSSVL DATA SEQUENCE ENHHLAVGFK LLQEENCDIF QNLTKKQRQS LRKMVIDIVL ATDMSKHMNL DATA SEQUENCE LADLKTMVET KKVTSSGVLL LDNYSDRIQV LQNMVHCADL SNPTKPLQLY DATA SEQUENCE RQWTDRIMEE FFRQGDRERE RGMEISPMCD KHNASVEKSQ VGFIDYIVHP DATA SEQUENCE LWETWADLVH PDAQDILDTL EDNREWYQST IPQ 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 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P C 0.000 177.226 177.300 -0.123 0.000 1.155 246 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 246 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 247 R N -0.040 120.333 120.500 -0.211 0.000 2.081 247 R HA -0.020 4.370 4.340 0.083 0.000 0.235 247 R C 0.222 176.283 176.300 -0.398 0.000 1.131 247 R CA 1.585 57.441 56.100 -0.407 0.000 0.960 247 R CB -0.167 29.694 30.300 -0.731 0.000 0.856 247 R HN 0.363 nan 8.270 nan 0.000 0.436 248 F N -0.448 119.538 119.950 0.060 0.000 2.750 248 F HA 0.375 4.952 4.527 0.082 0.000 0.297 248 F C 1.143 176.924 175.800 -0.031 0.000 1.138 248 F CA 0.072 58.141 58.000 0.115 0.000 1.346 248 F CB 0.947 39.988 39.000 0.068 0.000 0.965 248 F HN 0.286 nan 8.300 nan 0.000 0.514 249 G N 0.305 108.997 108.800 -0.179 0.000 2.162 249 G HA2 -0.223 3.787 3.960 0.083 0.000 0.260 249 G HA3 -0.223 3.787 3.960 0.083 0.000 0.260 249 G C -0.207 174.602 174.900 -0.152 0.000 0.976 249 G CA 0.320 45.172 45.100 -0.414 0.000 0.655 249 G HN 0.294 nan 8.290 nan 0.000 0.533 250 V N -0.765 119.123 119.914 -0.042 0.000 2.924 250 V HA 0.728 4.897 4.120 0.083 0.000 0.300 250 V C 0.357 176.461 176.094 0.017 0.000 1.227 250 V CA -0.424 61.871 62.300 -0.009 0.000 0.954 250 V CB 1.702 33.533 31.823 0.015 0.000 1.055 250 V HN 0.932 nan 8.190 nan 0.000 0.429 251 K N 0.906 121.306 120.400 0.000 0.000 2.350 251 K HA 0.731 5.101 4.320 0.083 0.000 0.279 251 K C -0.006 176.608 176.600 0.025 0.000 1.027 251 K CA 0.437 56.728 56.287 0.007 0.000 0.969 251 K CB 1.279 33.776 32.500 -0.005 0.000 0.954 251 K HN 1.041 nan 8.250 nan 0.000 0.474 252 T N -0.072 114.503 114.554 0.035 0.000 3.047 252 T HA 0.290 4.690 4.350 0.083 0.000 0.340 252 T C 0.286 175.009 174.700 0.039 0.000 1.421 252 T CA 0.197 62.322 62.100 0.042 0.000 1.090 252 T CB 1.113 70.023 68.868 0.071 0.000 1.292 252 T HN 0.758 nan 8.240 nan 0.000 0.480 253 E N 2.486 122.703 120.200 0.028 0.000 2.479 253 E HA 0.136 4.536 4.350 0.083 0.000 0.193 253 E C 0.621 177.240 176.600 0.031 0.000 1.049 253 E CA -0.060 56.355 56.400 0.024 0.000 0.870 253 E CB 0.261 29.970 29.700 0.014 0.000 0.944 253 E HN 0.480 nan 8.360 nan 0.000 0.492 254 Q N 1.159 120.982 119.800 0.039 0.000 2.237 254 Q HA 0.065 4.454 4.340 0.083 0.000 0.252 254 Q C 0.670 176.714 176.000 0.073 0.000 0.877 254 Q CA 0.000 55.828 55.803 0.042 0.000 1.011 254 Q CB 0.760 29.514 28.738 0.028 0.000 1.118 254 Q HN 0.459 nan 8.270 nan 0.000 0.458 255 E N 0.883 121.141 120.200 0.098 0.000 2.204 255 E HA -0.202 4.197 4.350 0.083 0.000 0.195 255 E C 0.527 177.251 176.600 0.207 0.000 0.990 255 E CA 1.163 57.671 56.400 0.180 0.000 0.821 255 E CB 0.485 30.263 29.700 0.130 0.000 0.750 255 E HN 0.311 nan 8.360 nan 0.000 0.477 256 D N 0.021 120.493 120.400 0.120 0.000 2.097 256 D HA -0.140 4.550 4.640 0.083 0.000 0.197 256 D C 2.077 178.429 176.300 0.088 0.000 0.984 256 D CA 1.075 55.137 54.000 0.104 0.000 0.826 256 D CB -0.301 40.537 40.800 0.063 0.000 0.973 256 D HN 0.140 nan 8.370 nan 0.000 0.460 257 V N 1.260 121.210 119.914 0.060 0.000 2.427 257 V HA -0.180 3.990 4.120 0.083 0.000 0.248 257 V C 2.432 178.532 176.094 0.010 0.000 1.051 257 V CA 0.889 63.209 62.300 0.034 0.000 1.048 257 V CB -0.422 31.415 31.823 0.023 0.000 0.666 257 V HN 0.100 nan 8.190 nan 0.000 0.456 258 L N 1.130 122.359 121.223 0.009 0.000 2.056 258 L HA -0.031 4.359 4.340 0.083 0.000 0.207 258 L C 2.473 179.197 176.870 -0.244 0.000 1.078 258 L CA 2.276 57.058 54.840 -0.096 0.000 0.749 258 L CB -1.073 40.950 42.059 -0.060 0.000 0.901 258 L HN 0.218 nan 8.230 nan 0.000 0.433 259 A N -0.293 122.495 122.820 -0.054 0.000 1.940 259 A HA -0.215 4.155 4.320 0.083 0.000 0.219 259 A C 2.553 180.124 177.584 -0.022 0.000 1.176 259 A CA 2.619 54.668 52.037 0.020 0.000 0.631 259 A CB -0.958 18.296 19.000 0.424 0.000 0.814 259 A HN 0.464 nan 8.150 nan 0.000 0.446 260 K N -0.255 120.146 120.400 0.002 0.000 2.097 260 K HA -0.095 4.275 4.320 0.083 0.000 0.205 260 K C 1.770 178.348 176.600 -0.037 0.000 1.050 260 K CA 1.674 57.962 56.287 0.001 0.000 0.938 260 K CB -0.625 31.888 32.500 0.020 0.000 0.718 260 K HN 0.566 nan 8.250 nan 0.000 0.442 261 E N 0.491 120.653 120.200 -0.063 0.000 2.106 261 E HA -0.035 4.365 4.350 0.083 0.000 0.192 261 E C 2.000 178.518 176.600 -0.136 0.000 0.984 261 E CA 0.955 57.307 56.400 -0.079 0.000 0.806 261 E CB -0.135 29.531 29.700 -0.057 0.000 0.750 261 E HN 0.573 nan 8.360 nan 0.000 0.458 262 L N 0.847 121.950 121.223 -0.200 0.000 2.552 262 L HA -0.050 4.340 4.340 0.083 0.000 0.227 262 L C 1.953 178.756 176.870 -0.111 0.000 1.146 262 L CA 0.422 55.131 54.840 -0.219 0.000 0.858 262 L CB -0.157 41.639 42.059 -0.439 0.000 0.969 262 L HN 0.042 nan 8.230 nan 0.000 0.451 263 E N -0.011 120.148 120.200 -0.069 0.000 2.418 263 E HA -0.153 4.246 4.350 0.083 0.000 0.197 263 E C 0.418 177.003 176.600 -0.025 0.000 1.026 263 E CA 0.516 56.905 56.400 -0.019 0.000 0.862 263 E CB 0.122 29.823 29.700 0.001 0.000 0.799 263 E HN 0.442 nan 8.360 nan 0.000 0.518 264 D N 0.195 120.557 120.400 -0.062 0.000 2.358 264 D HA -0.024 4.666 4.640 0.083 0.000 0.224 264 D C 1.355 177.633 176.300 -0.037 0.000 1.123 264 D CA 0.042 54.002 54.000 -0.067 0.000 0.833 264 D CB 0.665 41.373 40.800 -0.153 0.000 0.946 264 D HN -0.017 nan 8.370 nan 0.000 0.505 265 V N 0.933 120.841 119.914 -0.011 0.000 2.594 265 V HA -0.179 3.990 4.120 0.083 0.000 0.253 265 V C 1.099 177.291 176.094 0.163 0.000 1.069 265 V CA 1.443 63.761 62.300 0.029 0.000 1.082 265 V CB -0.145 31.673 31.823 -0.007 0.000 0.680 265 V HN 0.137 nan 8.190 nan 0.000 0.469 266 N N 0.356 119.149 118.700 0.155 0.000 2.383 266 N HA 0.109 4.898 4.740 0.083 0.000 0.192 266 N C 0.106 175.679 175.510 0.105 0.000 1.141 266 N CA 0.327 53.472 53.050 0.158 0.000 0.851 266 N CB 0.142 38.699 38.487 0.117 0.000 0.976 266 N HN 0.563 nan 8.380 nan 0.000 0.465 267 K N -0.334 120.124 120.400 0.096 0.000 2.207 267 K HA 0.185 4.555 4.320 0.083 0.000 0.255 267 K C -0.580 176.113 176.600 0.154 0.000 0.941 267 K CA -0.710 55.642 56.287 0.107 0.000 0.825 267 K CB 1.937 34.462 32.500 0.042 0.000 1.119 267 K HN 0.065 nan 8.250 nan 0.000 0.430 268 W N 2.055 123.341 121.300 -0.023 0.000 2.308 268 W HA 0.064 4.774 4.660 0.084 0.000 0.324 268 W C 0.547 177.048 176.519 -0.030 0.000 1.387 268 W CA 1.510 58.838 57.345 -0.028 0.000 1.250 268 W CB 0.672 30.107 29.460 -0.041 0.000 1.257 268 W HN 0.998 nan 8.180 nan 0.000 0.554 269 G N 4.286 112.953 108.800 -0.221 0.000 2.134 269 G HA2 -0.299 3.711 3.960 0.083 0.000 0.209 269 G HA3 -0.299 3.711 3.960 0.083 0.000 0.209 269 G C -0.367 174.470 174.900 -0.105 0.000 0.993 269 G CA -0.228 44.805 45.100 -0.112 0.000 0.669 269 G HN 0.613 nan 8.290 nan 0.000 0.519 270 L N 1.282 122.413 121.223 -0.154 0.000 2.573 270 L HA 0.271 4.661 4.340 0.083 0.000 0.290 270 L C 0.976 177.791 176.870 -0.092 0.000 1.247 270 L CA 0.433 55.163 54.840 -0.183 0.000 0.876 270 L CB -0.005 41.968 42.059 -0.144 0.000 1.123 270 L HN 0.369 nan 8.230 nan 0.000 0.505 271 H N 4.418 123.449 119.070 -0.064 0.000 3.195 271 H HA 0.050 4.655 4.556 0.082 0.000 0.241 271 H C 1.127 176.398 175.328 -0.095 0.000 1.823 271 H CA -0.072 55.945 56.048 -0.052 0.000 1.466 271 H CB 0.430 30.171 29.762 -0.034 0.000 1.819 271 H HN 0.642 nan 8.280 nan 0.000 0.575 272 V N 2.051 121.921 119.914 -0.074 0.000 2.515 272 V HA -0.239 3.931 4.120 0.083 0.000 0.250 272 V C 1.363 177.281 176.094 -0.294 0.000 1.058 272 V CA 1.630 63.792 62.300 -0.229 0.000 1.064 272 V CB -0.443 31.192 31.823 -0.312 0.000 0.675 272 V HN 0.535 nan 8.190 nan 0.000 0.461 273 F N 0.381 120.267 119.950 -0.105 0.000 2.206 273 F HA 0.014 4.590 4.527 0.081 0.000 0.298 273 F C 2.521 178.256 175.800 -0.109 0.000 1.090 273 F CA 1.711 59.617 58.000 -0.156 0.000 1.323 273 F CB -0.683 38.171 39.000 -0.243 0.000 1.028 273 F HN 0.107 nan 8.300 nan 0.000 0.492 274 R N 1.015 121.568 120.500 0.087 0.000 2.081 274 R HA -0.100 4.289 4.340 0.083 0.000 0.235 274 R C 2.036 178.336 176.300 -0.001 0.000 1.131 274 R CA 1.477 57.595 56.100 0.030 0.000 0.960 274 R CB -0.946 29.373 30.300 0.032 0.000 0.856 274 R HN 0.304 nan 8.270 nan 0.000 0.436 275 I N 0.234 120.790 120.570 -0.023 0.000 2.286 275 I HA -0.266 3.953 4.170 0.083 0.000 0.248 275 I C 2.261 178.342 176.117 -0.061 0.000 1.115 275 I CA 1.368 62.630 61.300 -0.064 0.000 1.392 275 I CB -0.371 37.569 38.000 -0.100 0.000 1.065 275 I HN 0.297 nan 8.210 nan 0.000 0.418 276 A N 0.422 123.205 122.820 -0.060 0.000 1.908 276 A HA -0.249 4.120 4.320 0.083 0.000 0.218 276 A C 2.199 179.770 177.584 -0.022 0.000 1.181 276 A CA 1.884 53.892 52.037 -0.048 0.000 0.627 276 A CB -0.586 18.388 19.000 -0.043 0.000 0.818 276 A HN 0.453 nan 8.150 nan 0.000 0.445 277 E N -0.195 120.000 120.200 -0.009 0.000 2.031 277 E HA -0.121 4.279 4.350 0.083 0.000 0.193 277 E C 1.894 178.487 176.600 -0.012 0.000 0.994 277 E CA 1.247 57.641 56.400 -0.009 0.000 0.800 277 E CB -0.299 29.396 29.700 -0.008 0.000 0.752 277 E HN 0.609 nan 8.360 nan 0.000 0.447 278 L N 0.966 122.180 121.223 -0.014 0.000 2.275 278 L HA -0.095 4.294 4.340 0.083 0.000 0.215 278 L C 2.232 179.099 176.870 -0.005 0.000 1.119 278 L CA 0.945 55.779 54.840 -0.010 0.000 0.790 278 L CB -0.253 41.796 42.059 -0.016 0.000 0.919 278 L HN 0.158 nan 8.230 nan 0.000 0.443 279 S N -0.960 114.731 115.700 -0.015 0.000 2.577 279 S HA 0.215 4.734 4.470 0.083 0.000 0.219 279 S C 1.323 175.920 174.600 -0.006 0.000 0.962 279 S CA 0.185 58.380 58.200 -0.007 0.000 0.921 279 S CB 0.338 63.524 63.200 -0.024 0.000 0.789 279 S HN 0.451 nan 8.310 nan 0.000 0.497 280 G N 2.230 111.026 108.800 -0.007 0.000 2.298 280 G HA2 -0.328 3.682 3.960 0.083 0.000 0.287 280 G HA3 -0.328 3.682 3.960 0.083 0.000 0.287 280 G C 0.179 175.070 174.900 -0.014 0.000 1.075 280 G CA 0.074 45.169 45.100 -0.009 0.000 0.960 280 G HN 0.978 nan 8.290 nan 0.000 0.502 281 N N -1.331 117.359 118.700 -0.017 0.000 2.740 281 N HA -0.193 4.596 4.740 0.083 0.000 0.248 281 N C 0.879 176.371 175.510 -0.030 0.000 1.062 281 N CA 1.572 54.609 53.050 -0.021 0.000 0.704 281 N CB -0.446 38.033 38.487 -0.012 0.000 0.968 281 N HN 0.739 nan 8.380 nan 0.000 0.547 282 R N -0.399 120.080 120.500 -0.036 0.000 2.748 282 R HA 0.206 4.596 4.340 0.083 0.000 0.395 282 R C -1.669 174.596 176.300 -0.058 0.000 1.128 282 R CA -0.833 55.241 56.100 -0.043 0.000 1.042 282 R CB 0.697 30.979 30.300 -0.029 0.000 1.392 282 R HN 0.360 nan 8.270 nan 0.000 0.582 283 P HA -0.174 nan 4.420 nan 0.000 0.215 283 P C 1.423 178.659 177.300 -0.107 0.000 1.153 283 P CA 0.752 63.792 63.100 -0.100 0.000 0.853 283 P CB 0.336 31.960 31.700 -0.127 0.000 0.788 284 L N -0.050 121.098 121.223 -0.126 0.000 2.027 284 L HA -0.076 4.313 4.340 0.083 0.000 0.206 284 L C 2.294 179.117 176.870 -0.078 0.000 1.074 284 L CA 2.276 57.037 54.840 -0.131 0.000 0.745 284 L CB -1.763 40.185 42.059 -0.186 0.000 0.898 284 L HN -0.081 nan 8.230 nan 0.000 0.433 285 T N -0.560 113.955 114.554 -0.065 0.000 2.708 285 T HA -0.174 4.225 4.350 0.083 0.000 0.266 285 T C 1.932 176.635 174.700 0.005 0.000 1.037 285 T CA 2.099 64.174 62.100 -0.042 0.000 1.146 285 T CB -0.587 68.251 68.868 -0.051 0.000 0.865 285 T HN 0.407 nan 8.240 nan 0.000 0.435 286 V N 0.000 119.917 119.914 0.004 0.000 2.379 286 V HA -0.008 4.162 4.120 0.083 0.000 0.245 286 V C 2.260 178.380 176.094 0.044 0.000 1.044 286 V CA 1.238 63.570 62.300 0.053 0.000 1.036 286 V CB -1.001 30.828 31.823 0.009 0.000 0.664 286 V HN 0.450 nan 8.190 nan 0.000 0.453 287 I N -0.564 119.993 120.570 -0.021 0.000 2.202 287 I HA -0.154 4.066 4.170 0.083 0.000 0.242 287 I C 2.904 179.024 176.117 0.004 0.000 1.091 287 I CA 1.784 63.060 61.300 -0.040 0.000 1.368 287 I CB -0.318 37.634 38.000 -0.080 0.000 1.058 287 I HN 0.244 nan 8.210 nan 0.000 0.410 288 M N -0.263 119.351 119.600 0.025 0.000 2.117 288 M HA -0.260 4.270 4.480 0.083 0.000 0.262 288 M C 2.471 178.841 176.300 0.116 0.000 1.065 288 M CA 1.917 57.261 55.300 0.075 0.000 1.114 288 M CB -1.441 31.147 32.600 -0.019 0.000 1.361 288 M HN 0.305 nan 8.290 nan 0.000 0.408 289 H N 0.348 119.412 119.070 -0.009 0.000 2.319 289 H HA -0.100 4.505 4.556 0.083 0.000 0.299 289 H C 1.806 177.208 175.328 0.122 0.000 1.092 289 H CA 2.587 58.656 56.048 0.035 0.000 1.302 289 H CB -0.209 29.576 29.762 0.038 0.000 1.373 289 H HN 0.263 nan 8.280 nan 0.000 0.497 290 T N 0.556 115.148 114.554 0.064 0.000 2.684 290 T HA -0.154 4.246 4.350 0.083 0.000 0.267 290 T C 2.229 176.907 174.700 -0.037 0.000 1.036 290 T CA 1.817 63.920 62.100 0.006 0.000 1.148 290 T CB -0.336 68.540 68.868 0.012 0.000 0.863 290 T HN 0.287 nan 8.240 nan 0.000 0.436 291 I N -0.134 120.411 120.570 -0.042 0.000 2.252 291 I HA -0.109 4.110 4.170 0.083 0.000 0.245 291 I C 2.031 178.167 176.117 0.031 0.000 1.102 291 I CA 1.186 62.402 61.300 -0.140 0.000 1.385 291 I CB -0.346 37.513 38.000 -0.234 0.000 1.064 291 I HN 0.125 nan 8.210 nan 0.000 0.414 292 F N 0.990 120.900 119.950 -0.067 0.000 2.134 292 F HA -0.241 4.337 4.527 0.085 0.000 0.299 292 F C 2.737 178.512 175.800 -0.041 0.000 1.097 292 F CA 1.402 59.396 58.000 -0.010 0.000 1.264 292 F CB -0.650 38.365 39.000 0.025 0.000 1.001 292 F HN 0.091 nan 8.300 nan 0.000 0.479 293 Q N -0.058 119.769 119.800 0.045 0.000 2.050 293 Q HA -0.234 4.155 4.340 0.083 0.000 0.202 293 Q C 2.211 178.213 176.000 0.004 0.000 0.980 293 Q CA 1.680 57.465 55.803 -0.030 0.000 0.840 293 Q CB -0.696 27.951 28.738 -0.151 0.000 0.898 293 Q HN 0.414 nan 8.270 nan 0.000 0.424 294 E N 1.110 121.313 120.200 0.005 0.000 2.085 294 E HA -0.165 4.234 4.350 0.083 0.000 0.194 294 E C 1.534 178.163 176.600 0.049 0.000 0.994 294 E CA 1.315 57.735 56.400 0.032 0.000 0.801 294 E CB 0.043 29.762 29.700 0.032 0.000 0.743 294 E HN 0.183 nan 8.360 nan 0.000 0.453 295 R N -0.189 120.331 120.500 0.034 0.000 2.317 295 R HA 0.046 4.435 4.340 0.083 0.000 0.208 295 R C 0.102 176.407 176.300 0.008 0.000 0.914 295 R CA 0.657 56.777 56.100 0.032 0.000 1.060 295 R CB 0.188 30.498 30.300 0.016 0.000 1.015 295 R HN 0.119 nan 8.270 nan 0.000 0.498 296 D N -0.018 120.389 120.400 0.012 0.000 2.945 296 D HA -0.175 4.515 4.640 0.083 0.000 0.225 296 D C 0.462 176.771 176.300 0.015 0.000 1.158 296 D CA 0.465 54.473 54.000 0.013 0.000 0.805 296 D CB -1.106 39.694 40.800 -0.001 0.000 1.098 296 D HN 0.244 nan 8.370 nan 0.000 0.426 297 L N -0.633 120.605 121.223 0.025 0.000 2.217 297 L HA -0.079 4.311 4.340 0.083 0.000 0.211 297 L C 2.355 179.358 176.870 0.223 0.000 1.107 297 L CA 0.504 55.394 54.840 0.084 0.000 0.783 297 L CB -0.204 41.739 42.059 -0.193 0.000 0.919 297 L HN 0.172 nan 8.230 nan 0.000 0.442 298 L N -0.099 121.255 121.223 0.219 0.000 2.017 298 L HA -0.219 4.170 4.340 0.083 0.000 0.208 298 L C 2.605 179.553 176.870 0.130 0.000 1.073 298 L CA 1.665 56.636 54.840 0.219 0.000 0.745 298 L CB -0.675 41.496 42.059 0.187 0.000 0.894 298 L HN 0.157 nan 8.230 nan 0.000 0.432 299 K N -0.588 119.852 120.400 0.066 0.000 2.002 299 K HA -0.172 4.198 4.320 0.083 0.000 0.209 299 K C 2.091 178.664 176.600 -0.045 0.000 1.048 299 K CA 1.930 58.225 56.287 0.014 0.000 0.930 299 K CB -0.193 32.305 32.500 -0.003 0.000 0.714 299 K HN 0.236 nan 8.250 nan 0.000 0.438 300 T N 0.328 114.807 114.554 -0.125 0.000 2.720 300 T HA -0.142 4.258 4.350 0.083 0.000 0.268 300 T C 1.037 175.433 174.700 -0.506 0.000 1.037 300 T CA 1.513 63.386 62.100 -0.378 0.000 1.144 300 T CB -0.180 68.344 68.868 -0.574 0.000 0.864 300 T HN 0.182 nan 8.240 nan 0.000 0.444 301 F N 0.717 120.699 119.950 0.054 0.000 2.639 301 F HA 0.407 4.985 4.527 0.085 0.000 0.302 301 F C 0.758 176.604 175.800 0.075 0.000 1.097 301 F CA -0.718 57.326 58.000 0.074 0.000 1.294 301 F CB -0.179 38.887 39.000 0.110 0.000 1.027 301 F HN -0.091 nan 8.300 nan 0.000 0.550 302 K N 1.177 121.670 120.400 0.155 0.000 3.148 302 K HA -0.212 4.158 4.320 0.083 0.000 0.267 302 K C -0.417 176.260 176.600 0.129 0.000 0.996 302 K CA 0.360 56.715 56.287 0.113 0.000 0.737 302 K CB -1.878 30.672 32.500 0.084 0.000 1.308 302 K HN 0.342 nan 8.250 nan 0.000 0.470 303 I N 1.545 122.210 120.570 0.158 0.000 2.312 303 I HA 0.141 4.361 4.170 0.083 0.000 0.291 303 I C -1.856 174.317 176.117 0.094 0.000 1.031 303 I CA -2.368 59.008 61.300 0.126 0.000 1.293 303 I CB 0.582 38.687 38.000 0.175 0.000 1.403 303 I HN -0.108 nan 8.210 nan 0.000 0.484 304 P HA -0.060 nan 4.420 nan 0.000 0.265 304 P C 0.827 178.161 177.300 0.056 0.000 1.193 304 P CA 0.065 63.196 63.100 0.051 0.000 0.765 304 P CB 1.005 32.725 31.700 0.033 0.000 0.823 305 V N 3.345 123.300 119.914 0.068 0.000 2.427 305 V HA -0.207 3.963 4.120 0.083 0.000 0.248 305 V C 1.680 177.797 176.094 0.040 0.000 1.051 305 V CA 2.488 64.840 62.300 0.086 0.000 1.048 305 V CB -0.883 31.010 31.823 0.117 0.000 0.666 305 V HN 0.657 nan 8.190 nan 0.000 0.456 306 D N -1.394 119.020 120.400 0.022 0.000 2.144 306 D HA -0.182 4.507 4.640 0.083 0.000 0.199 306 D C 1.932 178.236 176.300 0.006 0.000 0.984 306 D CA 1.857 55.859 54.000 0.003 0.000 0.834 306 D CB -0.795 40.008 40.800 0.005 0.000 0.955 306 D HN 0.472 nan 8.370 nan 0.000 0.465 307 T N 1.173 115.735 114.554 0.013 0.000 2.737 307 T HA -0.108 4.291 4.350 0.083 0.000 0.265 307 T C 1.947 176.656 174.700 0.014 0.000 1.038 307 T CA 0.952 63.059 62.100 0.011 0.000 1.144 307 T CB -0.393 68.473 68.868 -0.004 0.000 0.866 307 T HN 0.063 nan 8.240 nan 0.000 0.434 308 L N 1.136 122.357 121.223 -0.002 0.000 2.012 308 L HA 0.003 4.393 4.340 0.083 0.000 0.210 308 L C 2.166 179.032 176.870 -0.006 0.000 1.073 308 L CA 1.621 56.445 54.840 -0.028 0.000 0.748 308 L CB -0.631 41.404 42.059 -0.040 0.000 0.891 308 L HN 0.274 nan 8.230 nan 0.000 0.431 309 I N -1.265 119.292 120.570 -0.022 0.000 2.315 309 I HA -0.272 3.947 4.170 0.083 0.000 0.248 309 I C 2.164 178.261 176.117 -0.033 0.000 1.117 309 I CA 1.549 62.813 61.300 -0.060 0.000 1.404 309 I CB -0.721 37.212 38.000 -0.112 0.000 1.071 309 I HN 0.282 nan 8.210 nan 0.000 0.419 310 T N -0.073 114.479 114.554 -0.003 0.000 2.777 310 T HA -0.231 4.169 4.350 0.083 0.000 0.266 310 T C 1.794 176.502 174.700 0.014 0.000 1.040 310 T CA 1.390 63.494 62.100 0.006 0.000 1.141 310 T CB -0.456 68.425 68.868 0.022 0.000 0.868 310 T HN 0.326 nan 8.240 nan 0.000 0.444 311 Y N 1.894 122.165 120.300 -0.048 0.000 2.128 311 Y HA -0.114 4.487 4.550 0.086 0.000 0.284 311 Y C 2.017 177.900 175.900 -0.029 0.000 1.154 311 Y CA 1.154 59.229 58.100 -0.042 0.000 1.149 311 Y CB -0.588 37.824 38.460 -0.080 0.000 0.976 311 Y HN 0.115 nan 8.280 nan 0.000 0.505 312 L N -0.684 120.476 121.223 -0.106 0.000 2.017 312 L HA -0.300 4.090 4.340 0.083 0.000 0.208 312 L C 2.585 179.358 176.870 -0.162 0.000 1.073 312 L CA 1.851 56.601 54.840 -0.151 0.000 0.745 312 L CB -0.569 41.449 42.059 -0.069 0.000 0.894 312 L HN 0.326 nan 8.230 nan 0.000 0.432 313 M N -1.014 118.520 119.600 -0.111 0.000 2.117 313 M HA -0.194 4.336 4.480 0.083 0.000 0.262 313 M C 2.298 178.556 176.300 -0.071 0.000 1.065 313 M CA 1.983 57.237 55.300 -0.075 0.000 1.114 313 M CB -0.647 31.922 32.600 -0.052 0.000 1.361 313 M HN 0.247 nan 8.290 nan 0.000 0.408 314 T N 1.170 115.659 114.554 -0.108 0.000 2.708 314 T HA -0.153 4.247 4.350 0.083 0.000 0.266 314 T C 1.682 176.359 174.700 -0.040 0.000 1.037 314 T CA 1.363 63.430 62.100 -0.056 0.000 1.146 314 T CB -0.385 68.420 68.868 -0.104 0.000 0.865 314 T HN 0.252 nan 8.240 nan 0.000 0.435 315 L N 1.430 122.460 121.223 -0.322 0.000 1.989 315 L HA -0.078 4.312 4.340 0.083 0.000 0.211 315 L C 2.463 179.375 176.870 0.070 0.000 1.071 315 L CA 2.102 56.792 54.840 -0.249 0.000 0.749 315 L CB -0.734 41.048 42.059 -0.463 0.000 0.890 315 L HN 0.291 nan 8.230 nan 0.000 0.431 316 E N -0.826 119.398 120.200 0.039 0.000 2.118 316 E HA -0.268 4.132 4.350 0.083 0.000 0.195 316 E C 1.667 178.360 176.600 0.154 0.000 0.992 316 E CA 1.564 58.032 56.400 0.113 0.000 0.804 316 E CB -0.103 29.589 29.700 -0.013 0.000 0.741 316 E HN 0.559 nan 8.360 nan 0.000 0.458 317 D N -0.632 119.815 120.400 0.080 0.000 2.263 317 D HA -0.126 4.563 4.640 0.083 0.000 0.208 317 D C 0.949 177.212 176.300 -0.062 0.000 0.971 317 D CA 0.992 54.993 54.000 0.002 0.000 0.867 317 D CB -0.153 40.613 40.800 -0.056 0.000 0.929 317 D HN 0.402 nan 8.370 nan 0.000 0.492 318 H N -1.793 117.304 119.070 0.044 0.000 2.539 318 H HA 0.143 4.727 4.556 0.047 0.000 0.269 318 H C -0.312 175.042 175.328 0.044 0.000 0.980 318 H CA -0.100 55.964 56.048 0.027 0.000 1.152 318 H CB -0.038 29.695 29.762 -0.049 0.000 1.407 318 H HN 0.092 nan 8.280 nan 0.000 0.564 319 Y N 0.611 121.007 120.300 0.161 0.000 2.299 319 Y HA 0.122 4.730 4.550 0.097 0.000 0.326 319 Y C 0.634 176.681 175.900 0.245 0.000 1.164 319 Y CA -0.357 57.849 58.100 0.176 0.000 1.234 319 Y CB 0.548 39.047 38.460 0.065 0.000 1.219 319 Y HN 0.242 nan 8.280 nan 0.000 0.497 320 H N 2.088 121.274 119.070 0.194 0.000 2.723 320 H HA 0.235 4.840 4.556 0.082 0.000 0.294 320 H C 0.465 175.861 175.328 0.113 0.000 1.079 320 H CA -0.078 56.043 56.048 0.122 0.000 1.411 320 H CB 1.419 31.255 29.762 0.124 0.000 1.439 320 H HN 0.978 nan 8.280 nan 0.000 0.474 321 A N 3.495 126.410 122.820 0.158 0.000 2.019 321 A HA -0.185 4.184 4.320 0.083 0.000 0.219 321 A C 1.840 179.484 177.584 0.100 0.000 1.164 321 A CA 1.539 53.637 52.037 0.101 0.000 0.644 321 A CB -0.141 18.887 19.000 0.047 0.000 0.805 321 A HN 0.857 nan 8.150 nan 0.000 0.449 322 D N -0.622 119.846 120.400 0.113 0.000 2.349 322 D HA 0.051 4.740 4.640 0.083 0.000 0.224 322 D C 0.002 176.379 176.300 0.127 0.000 1.029 322 D CA 0.175 54.236 54.000 0.100 0.000 0.879 322 D CB -0.194 40.655 40.800 0.083 0.000 0.906 322 D HN 0.157 nan 8.370 nan 0.000 0.528 323 V N 1.330 121.344 119.914 0.166 0.000 2.394 323 V HA 0.390 4.559 4.120 0.083 0.000 0.282 323 V C 1.337 177.509 176.094 0.129 0.000 1.031 323 V CA -0.261 62.134 62.300 0.159 0.000 0.881 323 V CB 1.267 33.204 31.823 0.189 0.000 0.982 323 V HN 0.194 nan 8.190 nan 0.000 0.451 324 A N 3.976 126.864 122.820 0.113 0.000 1.968 324 A HA -0.099 4.271 4.320 0.083 0.000 0.217 324 A C 1.710 179.369 177.584 0.126 0.000 1.169 324 A CA 1.457 53.551 52.037 0.096 0.000 0.638 324 A CB -0.217 18.825 19.000 0.071 0.000 0.812 324 A HN 0.905 nan 8.150 nan 0.000 0.446 325 Y N -0.939 119.344 120.300 -0.028 0.000 2.447 325 Y HA 0.209 4.807 4.550 0.080 0.000 0.286 325 Y C 0.712 176.487 175.900 -0.207 0.000 1.153 325 Y CA 0.462 58.490 58.100 -0.120 0.000 1.241 325 Y CB 0.255 38.499 38.460 -0.360 0.000 1.284 325 Y HN 0.353 nan 8.280 nan 0.000 0.520 326 H N 2.106 121.183 119.070 0.012 0.000 2.970 326 H HA 0.191 4.797 4.556 0.083 0.000 0.226 326 H C -0.773 174.592 175.328 0.063 0.000 1.909 326 H CA -0.185 55.794 56.048 -0.115 0.000 1.388 326 H CB -0.851 28.575 29.762 -0.561 0.000 1.773 326 H HN 0.390 nan 8.280 nan 0.000 0.559 327 N N -0.671 118.118 118.700 0.148 0.000 3.091 327 N HA 0.035 4.825 4.740 0.083 0.000 0.329 327 N C 0.969 176.399 175.510 -0.133 0.000 1.430 327 N CA -0.994 52.162 53.050 0.177 0.000 0.755 327 N CB 0.335 38.895 38.487 0.122 0.000 1.626 327 N HN 0.138 nan 8.380 nan 0.000 0.614 328 N N 0.225 118.783 118.700 -0.237 0.000 2.223 328 N HA -0.138 4.652 4.740 0.083 0.000 0.185 328 N C 1.246 176.550 175.510 -0.344 0.000 1.016 328 N CA 1.274 54.007 53.050 -0.528 0.000 0.863 328 N CB -0.534 37.803 38.487 -0.251 0.000 0.983 328 N HN 0.680 nan 8.380 nan 0.000 0.429 329 I N 0.498 120.974 120.570 -0.156 0.000 2.252 329 I HA -0.242 3.978 4.170 0.083 0.000 0.245 329 I C 2.668 178.754 176.117 -0.052 0.000 1.102 329 I CA 1.535 62.775 61.300 -0.099 0.000 1.385 329 I CB -0.622 37.355 38.000 -0.039 0.000 1.064 329 I HN 0.179 nan 8.210 nan 0.000 0.414 330 H N 1.634 120.606 119.070 -0.163 0.000 2.321 330 H HA -0.130 4.474 4.556 0.080 0.000 0.300 330 H C 2.180 177.318 175.328 -0.317 0.000 1.087 330 H CA 1.776 57.574 56.048 -0.416 0.000 1.319 330 H CB -0.126 29.256 29.762 -0.634 0.000 1.379 330 H HN 0.267 nan 8.280 nan 0.000 0.501 331 A N 1.175 123.693 122.820 -0.504 0.000 1.892 331 A HA -0.178 4.191 4.320 0.083 0.000 0.218 331 A C 2.701 180.073 177.584 -0.352 0.000 1.188 331 A CA 2.352 54.101 52.037 -0.480 0.000 0.631 331 A CB -1.602 16.896 19.000 -0.837 0.000 0.822 331 A HN 0.675 nan 8.150 nan 0.000 0.447 332 A N -0.305 122.320 122.820 -0.325 0.000 1.908 332 A HA -0.227 4.143 4.320 0.083 0.000 0.218 332 A C 1.867 179.318 177.584 -0.221 0.000 1.181 332 A CA 2.325 54.225 52.037 -0.229 0.000 0.627 332 A CB -0.748 18.130 19.000 -0.203 0.000 0.818 332 A HN 0.577 nan 8.150 nan 0.000 0.445 333 D N -0.546 119.693 120.400 -0.268 0.000 2.117 333 D HA -0.114 4.576 4.640 0.083 0.000 0.197 333 D C 1.788 177.895 176.300 -0.323 0.000 0.987 333 D CA 1.580 55.411 54.000 -0.283 0.000 0.829 333 D CB -0.118 40.498 40.800 -0.307 0.000 0.961 333 D HN 0.153 nan 8.370 nan 0.000 0.460 334 V N -0.165 119.513 119.914 -0.394 0.000 2.427 334 V HA -0.179 3.991 4.120 0.083 0.000 0.248 334 V C 2.655 178.628 176.094 -0.202 0.000 1.051 334 V CA 1.110 63.207 62.300 -0.338 0.000 1.048 334 V CB -0.344 31.211 31.823 -0.446 0.000 0.666 334 V HN 0.135 nan 8.190 nan 0.000 0.456 335 V N -0.089 119.732 119.914 -0.155 0.000 2.255 335 V HA -0.326 3.844 4.120 0.083 0.000 0.247 335 V C 2.552 178.639 176.094 -0.013 0.000 1.051 335 V CA 2.460 64.725 62.300 -0.059 0.000 1.018 335 V CB -0.652 31.147 31.823 -0.039 0.000 0.641 335 V HN 0.566 nan 8.190 nan 0.000 0.445 336 Q N -0.261 119.507 119.800 -0.054 0.000 2.119 336 Q HA -0.158 4.231 4.340 0.083 0.000 0.201 336 Q C 2.383 178.405 176.000 0.038 0.000 0.972 336 Q CA 2.054 57.859 55.803 0.004 0.000 0.847 336 Q CB -0.122 28.576 28.738 -0.067 0.000 0.903 336 Q HN 0.674 nan 8.270 nan 0.000 0.433 337 S N 0.086 115.735 115.700 -0.085 0.000 2.368 337 S HA -0.102 4.417 4.470 0.083 0.000 0.225 337 S C 1.982 176.687 174.600 0.175 0.000 1.030 337 S CA 1.625 59.795 58.200 -0.049 0.000 0.999 337 S CB -0.405 62.647 63.200 -0.247 0.000 0.844 337 S HN 0.456 nan 8.310 nan 0.000 0.459 338 T N 0.856 115.448 114.554 0.062 0.000 2.746 338 T HA -0.169 4.230 4.350 0.083 0.000 0.267 338 T C 1.728 176.497 174.700 0.115 0.000 1.039 338 T CA 1.833 63.962 62.100 0.049 0.000 1.142 338 T CB -0.503 68.357 68.868 -0.014 0.000 0.866 338 T HN 0.613 nan 8.240 nan 0.000 0.444 339 H N 0.972 120.071 119.070 0.050 0.000 2.352 339 H HA -0.055 4.551 4.556 0.083 0.000 0.299 339 H C 1.945 177.339 175.328 0.109 0.000 1.097 339 H CA 1.619 57.706 56.048 0.066 0.000 1.311 339 H CB -0.591 29.202 29.762 0.053 0.000 1.377 339 H HN 0.164 nan 8.280 nan 0.000 0.504 340 V N 0.597 120.533 119.914 0.037 0.000 2.307 340 V HA -0.205 3.964 4.120 0.083 0.000 0.245 340 V C 2.758 178.908 176.094 0.093 0.000 1.045 340 V CA 1.697 64.027 62.300 0.051 0.000 1.024 340 V CB -0.629 31.406 31.823 0.353 0.000 0.651 340 V HN 0.405 nan 8.190 nan 0.000 0.449 341 L N -0.668 120.661 121.223 0.176 0.000 2.079 341 L HA -0.194 4.195 4.340 0.083 0.000 0.210 341 L C 2.405 179.378 176.870 0.172 0.000 1.081 341 L CA 1.434 56.372 54.840 0.163 0.000 0.752 341 L CB -0.532 41.568 42.059 0.069 0.000 0.896 341 L HN 0.310 nan 8.230 nan 0.000 0.433 342 L N -0.829 120.456 121.223 0.104 0.000 2.191 342 L HA -0.159 4.231 4.340 0.083 0.000 0.212 342 L C 2.150 179.081 176.870 0.101 0.000 1.103 342 L CA 0.915 55.826 54.840 0.119 0.000 0.769 342 L CB -0.216 41.887 42.059 0.074 0.000 0.908 342 L HN 0.196 nan 8.230 nan 0.000 0.438 343 S N -1.876 113.833 115.700 0.014 0.000 2.631 343 S HA -0.013 4.507 4.470 0.083 0.000 0.217 343 S C 0.855 175.467 174.600 0.020 0.000 0.958 343 S CA -0.036 58.158 58.200 -0.010 0.000 0.920 343 S CB -0.200 62.937 63.200 -0.106 0.000 0.776 343 S HN 0.308 nan 8.310 nan 0.000 0.517 344 T N 3.523 118.115 114.554 0.062 0.000 2.928 344 T HA 0.100 4.499 4.350 0.083 0.000 0.305 344 T C -1.652 173.060 174.700 0.020 0.000 1.035 344 T CA -1.445 60.686 62.100 0.051 0.000 1.145 344 T CB 0.659 69.592 68.868 0.108 0.000 0.963 344 T HN -0.002 nan 8.240 nan 0.000 0.545 345 P HA -0.098 nan 4.420 nan 0.000 0.216 345 P C 1.185 178.464 177.300 -0.036 0.000 1.150 345 P CA 1.233 64.319 63.100 -0.023 0.000 0.843 345 P CB -0.007 31.671 31.700 -0.037 0.000 0.787 346 A N -1.236 121.553 122.820 -0.051 0.000 2.125 346 A HA -0.092 4.277 4.320 0.083 0.000 0.219 346 A C 1.835 179.373 177.584 -0.077 0.000 1.156 346 A CA 1.176 53.166 52.037 -0.078 0.000 0.671 346 A CB -1.260 17.670 19.000 -0.117 0.000 0.794 346 A HN 0.196 nan 8.150 nan 0.000 0.459 347 L N -0.660 120.543 121.223 -0.033 0.000 2.769 347 L HA 0.179 4.569 4.340 0.083 0.000 0.240 347 L C 0.645 177.500 176.870 -0.024 0.000 1.163 347 L CA -0.296 54.528 54.840 -0.026 0.000 0.962 347 L CB 0.046 42.176 42.059 0.118 0.000 1.258 347 L HN 0.406 nan 8.230 nan 0.000 0.513 348 E N 1.461 121.647 120.200 -0.023 0.000 2.465 348 E HA 0.087 4.487 4.350 0.083 0.000 0.260 348 E C 1.124 177.704 176.600 -0.034 0.000 0.980 348 E CA 0.727 57.120 56.400 -0.011 0.000 0.927 348 E CB 0.573 30.264 29.700 -0.015 0.000 0.934 348 E HN 0.308 nan 8.360 nan 0.000 0.459 349 A N 2.923 125.736 122.820 -0.013 0.000 2.910 349 A HA -0.243 4.127 4.320 0.083 0.000 0.267 349 A C 1.177 178.713 177.584 -0.080 0.000 1.310 349 A CA 1.165 53.187 52.037 -0.024 0.000 0.934 349 A CB -2.058 16.926 19.000 -0.026 0.000 1.057 349 A HN 0.484 nan 8.150 nan 0.000 0.742 350 V N -1.852 117.965 119.914 -0.162 0.000 2.323 350 V HA 0.035 4.205 4.120 0.083 0.000 0.244 350 V C 1.226 177.051 176.094 -0.449 0.000 1.041 350 V CA 1.947 64.016 62.300 -0.384 0.000 1.025 350 V CB -0.423 31.030 31.823 -0.616 0.000 0.656 350 V HN 0.533 nan 8.190 nan 0.000 0.451 351 F N 0.600 120.564 119.950 0.023 0.000 2.422 351 F HA 0.471 5.049 4.527 0.085 0.000 0.333 351 F C 0.973 176.799 175.800 0.043 0.000 1.095 351 F CA -1.025 56.996 58.000 0.035 0.000 1.038 351 F CB 0.849 39.874 39.000 0.043 0.000 1.156 351 F HN -0.025 nan 8.300 nan 0.000 0.483 352 T N -2.013 112.697 114.554 0.260 0.000 2.766 352 T HA 0.093 4.493 4.350 0.083 0.000 0.295 352 T C 0.837 175.655 174.700 0.197 0.000 1.024 352 T CA -0.671 61.536 62.100 0.179 0.000 1.018 352 T CB 0.720 69.683 68.868 0.158 0.000 1.002 352 T HN 0.506 nan 8.240 nan 0.000 0.532 353 D N -0.054 120.456 120.400 0.183 0.000 2.149 353 D HA -0.075 4.615 4.640 0.083 0.000 0.198 353 D C 1.877 178.406 176.300 0.382 0.000 0.990 353 D CA 0.763 54.912 54.000 0.248 0.000 0.839 353 D CB -0.242 40.653 40.800 0.158 0.000 0.948 353 D HN 0.412 nan 8.370 nan 0.000 0.460 354 L N 1.143 122.591 121.223 0.376 0.000 2.093 354 L HA -0.108 4.282 4.340 0.083 0.000 0.208 354 L C 1.985 178.878 176.870 0.039 0.000 1.085 354 L CA 1.604 56.536 54.840 0.154 0.000 0.755 354 L CB -0.221 41.921 42.059 0.138 0.000 0.904 354 L HN -0.077 nan 8.230 nan 0.000 0.435 355 E N -0.558 119.703 120.200 0.101 0.000 2.072 355 E HA -0.204 4.195 4.350 0.083 0.000 0.191 355 E C 2.257 178.842 176.600 -0.025 0.000 0.985 355 E CA 1.510 57.940 56.400 0.050 0.000 0.801 355 E CB -0.150 29.638 29.700 0.146 0.000 0.750 355 E HN 0.510 nan 8.360 nan 0.000 0.452 356 I N 0.730 121.322 120.570 0.036 0.000 2.163 356 I HA -0.274 3.946 4.170 0.083 0.000 0.243 356 I C 2.432 178.546 176.117 -0.005 0.000 1.085 356 I CA 0.626 61.935 61.300 0.016 0.000 1.347 356 I CB -0.176 37.873 38.000 0.081 0.000 1.044 356 I HN 0.162 nan 8.210 nan 0.000 0.408 357 L N 1.168 122.381 121.223 -0.017 0.000 2.042 357 L HA -0.216 4.173 4.340 0.083 0.000 0.210 357 L C 2.539 179.423 176.870 0.023 0.000 1.076 357 L CA 2.227 57.023 54.840 -0.073 0.000 0.749 357 L CB -0.800 41.095 42.059 -0.274 0.000 0.893 357 L HN 0.217 nan 8.230 nan 0.000 0.432 358 A N -0.544 122.266 122.820 -0.017 0.000 1.877 358 A HA -0.123 4.247 4.320 0.083 0.000 0.216 358 A C 2.464 180.099 177.584 0.085 0.000 1.186 358 A CA 2.025 54.087 52.037 0.042 0.000 0.620 358 A CB -1.255 17.748 19.000 0.004 0.000 0.822 358 A HN 0.597 nan 8.150 nan 0.000 0.443 359 A N -0.251 122.572 122.820 0.005 0.000 1.902 359 A HA -0.071 4.299 4.320 0.083 0.000 0.217 359 A C 2.148 179.753 177.584 0.035 0.000 1.181 359 A CA 1.590 53.612 52.037 -0.025 0.000 0.623 359 A CB -0.583 18.347 19.000 -0.117 0.000 0.818 359 A HN 0.498 nan 8.150 nan 0.000 0.443 360 I N -2.146 118.475 120.570 0.085 0.000 2.233 360 I HA -0.171 4.049 4.170 0.083 0.000 0.243 360 I C 2.334 178.591 176.117 0.233 0.000 1.093 360 I CA 1.358 62.745 61.300 0.144 0.000 1.380 360 I CB -0.307 37.787 38.000 0.157 0.000 1.067 360 I HN 0.429 nan 8.210 nan 0.000 0.413 361 F N 1.864 121.910 119.950 0.159 0.000 2.134 361 F HA -0.214 4.363 4.527 0.083 0.000 0.299 361 F C 2.470 178.335 175.800 0.108 0.000 1.097 361 F CA 1.358 59.475 58.000 0.194 0.000 1.264 361 F CB -0.390 38.758 39.000 0.246 0.000 1.001 361 F HN 0.002 nan 8.300 nan 0.000 0.479 362 A N -0.340 122.544 122.820 0.106 0.000 1.883 362 A HA -0.210 4.160 4.320 0.083 0.000 0.217 362 A C 2.379 179.947 177.584 -0.026 0.000 1.186 362 A CA 2.223 54.255 52.037 -0.008 0.000 0.624 362 A CB -1.387 17.649 19.000 0.061 0.000 0.822 362 A HN 0.445 nan 8.150 nan 0.000 0.444 363 S N -0.142 115.547 115.700 -0.019 0.000 2.374 363 S HA -0.133 4.386 4.470 0.083 0.000 0.227 363 S C 2.284 176.923 174.600 0.065 0.000 1.037 363 S CA 1.407 59.581 58.200 -0.044 0.000 1.024 363 S CB -0.539 62.618 63.200 -0.072 0.000 0.861 363 S HN 0.840 nan 8.310 nan 0.000 0.456 364 A N 1.580 124.396 122.820 -0.008 0.000 1.933 364 A HA -0.022 4.348 4.320 0.083 0.000 0.218 364 A C 2.094 179.672 177.584 -0.011 0.000 1.175 364 A CA 1.492 53.512 52.037 -0.029 0.000 0.628 364 A CB -0.690 18.296 19.000 -0.024 0.000 0.814 364 A HN 0.700 nan 8.150 nan 0.000 0.444 365 I N -3.074 117.397 120.570 -0.164 0.000 3.860 365 I HA 0.039 4.258 4.170 0.083 0.000 0.319 365 I C 1.936 177.978 176.117 -0.124 0.000 1.279 365 I CA 0.778 61.963 61.300 -0.191 0.000 1.220 365 I CB -0.517 37.190 38.000 -0.488 0.000 1.027 365 I HN 0.485 nan 8.210 nan 0.000 0.428 366 H N 0.351 119.364 119.070 -0.095 0.000 2.518 366 H HA -0.068 4.541 4.556 0.089 0.000 0.289 366 H C 0.140 175.321 175.328 -0.246 0.000 1.051 366 H CA 1.236 57.238 56.048 -0.078 0.000 1.280 366 H CB -0.236 29.514 29.762 -0.021 0.000 1.380 366 H HN 0.396 nan 8.280 nan 0.000 0.566 367 D N 1.127 120.962 120.400 -0.941 0.000 2.535 367 D HA 0.116 4.805 4.640 0.083 0.000 0.229 367 D C -0.060 175.688 176.300 -0.921 0.000 1.238 367 D CA -0.270 53.068 54.000 -1.104 0.000 0.824 367 D CB 0.887 41.453 40.800 -0.389 0.000 1.045 367 D HN 0.123 nan 8.370 nan 0.000 0.500 368 V N 1.389 120.769 119.914 -0.889 0.000 2.673 368 V HA 0.008 4.178 4.120 0.083 0.000 0.303 368 V C 0.631 176.488 176.094 -0.395 0.000 1.046 368 V CA 0.624 62.241 62.300 -1.138 0.000 1.126 368 V CB 0.856 32.252 31.823 -0.711 0.000 0.934 368 V HN 0.331 nan 8.190 nan 0.000 0.487 369 D N 3.067 123.263 120.400 -0.341 0.000 2.981 369 D HA -0.217 4.473 4.640 0.083 0.000 0.223 369 D C 0.095 176.336 176.300 -0.098 0.000 1.151 369 D CA 1.194 55.192 54.000 -0.004 0.000 0.827 369 D CB -1.536 39.365 40.800 0.169 0.000 1.101 369 D HN 0.877 nan 8.370 nan 0.000 0.426 370 H N 0.110 119.030 119.070 -0.250 0.000 2.975 370 H HA 0.156 4.761 4.556 0.081 0.000 0.303 370 H C -1.508 173.555 175.328 -0.441 0.000 1.023 370 H CA -0.527 55.441 56.048 -0.135 0.000 1.473 370 H CB 1.266 30.992 29.762 -0.059 0.000 1.498 370 H HN 0.133 nan 8.280 nan 0.000 0.549 371 P HA 0.072 nan 4.420 nan 0.000 0.249 371 P C 0.667 178.043 177.300 0.126 0.000 1.229 371 P CA 1.112 64.195 63.100 -0.029 0.000 0.788 371 P CB 0.488 32.190 31.700 0.004 0.000 1.072 372 G N -0.221 108.794 108.800 0.358 0.000 2.143 372 G HA2 -0.170 3.840 3.960 0.083 0.000 0.249 372 G HA3 -0.170 3.840 3.960 0.083 0.000 0.249 372 G C 0.055 175.026 174.900 0.118 0.000 0.981 372 G CA 0.135 45.380 45.100 0.242 0.000 0.665 372 G HN 0.565 nan 8.290 nan 0.000 0.528 373 V N -2.087 117.859 119.914 0.055 0.000 3.001 373 V HA 0.957 5.127 4.120 0.083 0.000 0.314 373 V C 0.592 176.671 176.094 -0.025 0.000 1.099 373 V CA -0.172 62.049 62.300 -0.131 0.000 0.989 373 V CB 1.560 33.077 31.823 -0.511 0.000 1.040 373 V HN 1.404 nan 8.190 nan 0.000 0.434 374 S N 1.435 117.114 115.700 -0.034 0.000 2.614 374 S HA 0.247 4.767 4.470 0.083 0.000 0.265 374 S C 0.827 175.440 174.600 0.022 0.000 1.303 374 S CA -0.075 58.122 58.200 -0.005 0.000 1.000 374 S CB 0.501 63.681 63.200 -0.034 0.000 0.935 374 S HN 0.813 nan 8.310 nan 0.000 0.551 375 N N 1.082 119.777 118.700 -0.008 0.000 2.060 375 N HA -0.189 4.600 4.740 0.083 0.000 0.195 375 N C 1.701 177.229 175.510 0.030 0.000 1.028 375 N CA 1.775 54.822 53.050 -0.006 0.000 0.861 375 N CB -0.774 37.705 38.487 -0.013 0.000 1.029 375 N HN 0.780 nan 8.380 nan 0.000 0.428 376 Q N -0.058 119.765 119.800 0.037 0.000 2.124 376 Q HA -0.028 4.362 4.340 0.083 0.000 0.202 376 Q C 1.817 177.851 176.000 0.057 0.000 0.977 376 Q CA 1.045 56.869 55.803 0.034 0.000 0.850 376 Q CB -0.512 28.239 28.738 0.022 0.000 0.901 376 Q HN 0.412 nan 8.270 nan 0.000 0.429 377 F N -0.292 119.631 119.950 -0.045 0.000 2.102 377 F HA -0.133 4.440 4.527 0.077 0.000 0.298 377 F C 1.512 177.292 175.800 -0.033 0.000 1.105 377 F CA 1.270 59.248 58.000 -0.037 0.000 1.239 377 F CB -0.084 38.895 39.000 -0.036 0.000 0.991 377 F HN 0.078 nan 8.300 nan 0.000 0.474 378 L N -0.233 121.108 121.223 0.197 0.000 2.083 378 L HA -0.225 4.164 4.340 0.083 0.000 0.209 378 L C 2.393 179.252 176.870 -0.018 0.000 1.083 378 L CA 1.247 56.135 54.840 0.080 0.000 0.752 378 L CB -0.690 41.400 42.059 0.052 0.000 0.899 378 L HN 0.199 nan 8.230 nan 0.000 0.433 379 I N -0.084 120.474 120.570 -0.019 0.000 2.202 379 I HA -0.248 3.972 4.170 0.083 0.000 0.242 379 I C 2.078 178.151 176.117 -0.074 0.000 1.091 379 I CA 1.110 62.389 61.300 -0.035 0.000 1.368 379 I CB -0.342 37.647 38.000 -0.018 0.000 1.058 379 I HN 0.296 nan 8.210 nan 0.000 0.410 380 N N 0.272 118.904 118.700 -0.113 0.000 2.381 380 N HA -0.111 4.678 4.740 0.083 0.000 0.182 380 N C 1.706 177.098 175.510 -0.196 0.000 1.025 380 N CA 1.717 54.679 53.050 -0.148 0.000 0.888 380 N CB -0.441 37.947 38.487 -0.165 0.000 0.965 380 N HN 0.455 nan 8.380 nan 0.000 0.438 381 T N -2.489 111.912 114.554 -0.255 0.000 3.129 381 T HA 0.095 4.495 4.350 0.083 0.000 0.251 381 T C 0.256 174.881 174.700 -0.125 0.000 1.117 381 T CA -0.297 61.661 62.100 -0.237 0.000 1.034 381 T CB -0.063 68.609 68.868 -0.326 0.000 0.968 381 T HN -0.037 nan 8.240 nan 0.000 0.526 382 N N 1.909 120.551 118.700 -0.095 0.000 2.740 382 N HA -0.151 4.639 4.740 0.083 0.000 0.248 382 N C -0.008 175.472 175.510 -0.050 0.000 1.062 382 N CA 0.950 53.963 53.050 -0.062 0.000 0.704 382 N CB -2.054 36.401 38.487 -0.054 0.000 0.968 382 N HN 0.918 nan 8.380 nan 0.000 0.547 383 S N -1.278 114.394 115.700 -0.046 0.000 2.573 383 S HA 0.077 4.597 4.470 0.083 0.000 0.277 383 S C 1.388 175.965 174.600 -0.038 0.000 1.346 383 S CA -0.050 58.132 58.200 -0.030 0.000 1.034 383 S CB 1.847 65.040 63.200 -0.012 0.000 0.879 383 S HN 0.385 nan 8.310 nan 0.000 0.528 384 E N 1.399 121.575 120.200 -0.040 0.000 2.118 384 E HA -0.171 4.229 4.350 0.083 0.000 0.195 384 E C 1.666 178.219 176.600 -0.078 0.000 0.992 384 E CA 1.151 57.517 56.400 -0.055 0.000 0.804 384 E CB -0.183 29.487 29.700 -0.049 0.000 0.741 384 E HN 0.793 nan 8.360 nan 0.000 0.458 385 L N 0.150 121.329 121.223 -0.074 0.000 2.017 385 L HA -0.186 4.203 4.340 0.083 0.000 0.208 385 L C 2.608 179.481 176.870 0.005 0.000 1.073 385 L CA 1.236 56.038 54.840 -0.064 0.000 0.745 385 L CB -0.461 41.535 42.059 -0.105 0.000 0.894 385 L HN 0.266 nan 8.230 nan 0.000 0.432 386 A N -0.534 122.285 122.820 -0.002 0.000 1.969 386 A HA -0.220 4.149 4.320 0.083 0.000 0.218 386 A C 2.118 179.700 177.584 -0.004 0.000 1.169 386 A CA 1.344 53.393 52.037 0.019 0.000 0.635 386 A CB -0.552 18.448 19.000 -0.001 0.000 0.810 386 A HN 0.345 nan 8.150 nan 0.000 0.445 387 L N -1.207 119.992 121.223 -0.041 0.000 2.017 387 L HA -0.121 4.269 4.340 0.083 0.000 0.208 387 L C 2.443 179.254 176.870 -0.098 0.000 1.073 387 L CA 2.593 57.398 54.840 -0.057 0.000 0.745 387 L CB -0.530 41.493 42.059 -0.060 0.000 0.894 387 L HN 0.450 nan 8.230 nan 0.000 0.432 388 M N -1.349 118.142 119.600 -0.181 0.000 2.117 388 M HA -0.231 4.299 4.480 0.083 0.000 0.262 388 M C 1.357 177.411 176.300 -0.411 0.000 1.065 388 M CA 1.868 56.950 55.300 -0.362 0.000 1.114 388 M CB -0.431 31.817 32.600 -0.586 0.000 1.361 388 M HN 0.314 nan 8.290 nan 0.000 0.408 389 Y N 0.187 120.476 120.300 -0.018 0.000 2.571 389 Y HA 0.278 4.871 4.550 0.073 0.000 0.275 389 Y C 0.328 176.221 175.900 -0.012 0.000 1.179 389 Y CA -0.676 57.417 58.100 -0.011 0.000 1.242 389 Y CB -0.127 38.323 38.460 -0.016 0.000 1.126 389 Y HN 0.269 nan 8.280 nan 0.000 0.524 390 N N 1.504 120.248 118.700 0.074 0.000 2.727 390 N HA -0.241 4.548 4.740 0.083 0.000 0.249 390 N C -0.721 174.821 175.510 0.052 0.000 1.048 390 N CA 1.515 54.593 53.050 0.046 0.000 0.714 390 N CB -1.194 37.319 38.487 0.044 0.000 0.959 390 N HN 0.552 nan 8.380 nan 0.000 0.544 391 D N -2.393 118.040 120.400 0.055 0.000 3.018 391 D HA -0.171 4.518 4.640 0.083 0.000 0.224 391 D C -0.689 175.633 176.300 0.037 0.000 1.185 391 D CA 1.580 55.603 54.000 0.038 0.000 0.858 391 D CB -1.479 39.331 40.800 0.016 0.000 1.112 391 D HN 0.518 nan 8.370 nan 0.000 0.415 392 S N -0.453 115.280 115.700 0.055 0.000 2.530 392 S HA 0.442 4.962 4.470 0.083 0.000 0.322 392 S C 0.376 174.981 174.600 0.009 0.000 1.085 392 S CA -0.576 57.645 58.200 0.034 0.000 1.096 392 S CB 2.100 65.326 63.200 0.042 0.000 0.988 392 S HN 0.141 nan 8.310 nan 0.000 0.466 393 S N 1.379 117.071 115.700 -0.013 0.000 3.477 393 S HA -0.136 4.384 4.470 0.083 0.000 0.371 393 S C 1.335 175.858 174.600 -0.127 0.000 0.965 393 S CA 0.384 58.553 58.200 -0.051 0.000 1.239 393 S CB -1.543 61.629 63.200 -0.046 0.000 0.918 393 S HN 0.643 nan 8.310 nan 0.000 0.498 394 V N 0.721 120.581 119.914 -0.090 0.000 2.233 394 V HA -0.229 3.941 4.120 0.083 0.000 0.247 394 V C 2.242 178.185 176.094 -0.250 0.000 1.050 394 V CA 2.390 64.632 62.300 -0.098 0.000 1.010 394 V CB -0.426 31.395 31.823 -0.003 0.000 0.637 394 V HN 0.696 nan 8.190 nan 0.000 0.444 395 L N -0.553 120.510 121.223 -0.267 0.000 2.093 395 L HA -0.173 4.217 4.340 0.083 0.000 0.208 395 L C 2.621 179.060 176.870 -0.718 0.000 1.085 395 L CA 1.403 55.943 54.840 -0.501 0.000 0.755 395 L CB -0.490 41.276 42.059 -0.488 0.000 0.904 395 L HN 0.357 nan 8.230 nan 0.000 0.435 396 E N -0.088 119.917 120.200 -0.325 0.000 2.077 396 E HA -0.173 4.226 4.350 0.083 0.000 0.193 396 E C 1.968 178.454 176.600 -0.188 0.000 0.989 396 E CA 0.848 57.181 56.400 -0.111 0.000 0.800 396 E CB -0.210 29.499 29.700 0.015 0.000 0.746 396 E HN 0.338 nan 8.360 nan 0.000 0.452 397 N N 0.062 118.549 118.700 -0.354 0.000 2.069 397 N HA -0.204 4.586 4.740 0.083 0.000 0.191 397 N C 1.835 177.076 175.510 -0.448 0.000 1.031 397 N CA 1.413 54.144 53.050 -0.531 0.000 0.852 397 N CB -0.326 37.447 38.487 -1.190 0.000 1.018 397 N HN 0.267 nan 8.380 nan 0.000 0.423 398 H N 0.801 119.528 119.070 -0.572 0.000 2.353 398 H HA -0.057 4.529 4.556 0.050 0.000 0.300 398 H C 1.851 177.097 175.328 -0.136 0.000 1.090 398 H CA 1.747 57.652 56.048 -0.238 0.000 1.327 398 H CB -0.166 29.467 29.762 -0.215 0.000 1.383 398 H HN 0.300 nan 8.280 nan 0.000 0.508 399 H N 0.101 119.068 119.070 -0.170 0.000 2.319 399 H HA -0.143 4.458 4.556 0.076 0.000 0.297 399 H C 2.670 177.884 175.328 -0.190 0.000 1.097 399 H CA 1.574 57.487 56.048 -0.226 0.000 1.285 399 H CB -0.724 28.953 29.762 -0.141 0.000 1.368 399 H HN 0.346 nan 8.280 nan 0.000 0.495 400 L N 0.116 121.357 121.223 0.029 0.000 1.989 400 L HA -0.197 4.193 4.340 0.083 0.000 0.211 400 L C 2.907 179.879 176.870 0.171 0.000 1.071 400 L CA 1.231 56.118 54.840 0.078 0.000 0.749 400 L CB -0.585 41.585 42.059 0.186 0.000 0.890 400 L HN 0.250 nan 8.230 nan 0.000 0.431 401 A N -0.582 122.321 122.820 0.138 0.000 1.908 401 A HA -0.171 4.198 4.320 0.083 0.000 0.218 401 A C 2.315 179.958 177.584 0.098 0.000 1.181 401 A CA 1.983 54.135 52.037 0.191 0.000 0.627 401 A CB -0.903 18.224 19.000 0.213 0.000 0.818 401 A HN 0.218 nan 8.150 nan 0.000 0.445 402 V N -0.118 119.737 119.914 -0.098 0.000 2.295 402 V HA -0.179 3.991 4.120 0.083 0.000 0.246 402 V C 2.842 178.890 176.094 -0.078 0.000 1.049 402 V CA 1.990 64.195 62.300 -0.159 0.000 1.024 402 V CB -1.498 30.117 31.823 -0.346 0.000 0.648 402 V HN 0.619 nan 8.190 nan 0.000 0.447 403 G N -0.742 107.998 108.800 -0.099 0.000 2.440 403 G HA2 -0.250 3.760 3.960 0.083 0.000 0.218 403 G HA3 -0.250 3.760 3.960 0.083 0.000 0.218 403 G C 1.439 176.396 174.900 0.095 0.000 1.154 403 G CA 0.935 45.977 45.100 -0.097 0.000 0.767 403 G HN 0.459 nan 8.290 nan 0.000 0.552 404 F N 0.842 120.935 119.950 0.239 0.000 2.234 404 F HA 0.159 4.735 4.527 0.080 0.000 0.296 404 F C 2.471 178.375 175.800 0.173 0.000 1.089 404 F CA 1.224 59.374 58.000 0.250 0.000 1.343 404 F CB -0.214 38.894 39.000 0.181 0.000 1.040 404 F HN 0.029 nan 8.300 nan 0.000 0.498 405 K N 1.132 121.701 120.400 0.282 0.000 2.097 405 K HA -0.102 4.268 4.320 0.083 0.000 0.206 405 K C 1.798 178.479 176.600 0.135 0.000 1.049 405 K CA 1.412 57.799 56.287 0.167 0.000 0.933 405 K CB -0.768 31.790 32.500 0.097 0.000 0.717 405 K HN 0.275 nan 8.250 nan 0.000 0.442 406 L N 0.468 121.765 121.223 0.124 0.000 2.265 406 L HA -0.103 4.287 4.340 0.083 0.000 0.215 406 L C 1.973 179.012 176.870 0.283 0.000 1.117 406 L CA 0.571 55.478 54.840 0.112 0.000 0.782 406 L CB -0.399 41.647 42.059 -0.021 0.000 0.914 406 L HN 0.141 nan 8.230 nan 0.000 0.441 407 L N -0.636 120.785 121.223 0.330 0.000 2.349 407 L HA -0.224 4.166 4.340 0.083 0.000 0.220 407 L C 2.213 179.161 176.870 0.131 0.000 1.130 407 L CA 1.083 56.036 54.840 0.188 0.000 0.791 407 L CB -0.416 41.717 42.059 0.124 0.000 0.918 407 L HN 0.393 nan 8.230 nan 0.000 0.444 408 Q N -0.634 119.243 119.800 0.128 0.000 2.392 408 Q HA 0.064 4.453 4.340 0.083 0.000 0.203 408 Q C 0.289 176.334 176.000 0.076 0.000 0.917 408 Q CA -0.006 55.851 55.803 0.089 0.000 0.939 408 Q CB 0.338 29.125 28.738 0.082 0.000 1.063 408 Q HN 0.532 nan 8.270 nan 0.000 0.516 409 E N 1.385 121.636 120.200 0.086 0.000 2.391 409 E HA 0.018 4.417 4.350 0.083 0.000 0.255 409 E C -0.295 176.344 176.600 0.065 0.000 1.187 409 E CA -0.320 56.121 56.400 0.070 0.000 0.941 409 E CB 0.509 30.249 29.700 0.067 0.000 1.010 409 E HN -0.038 nan 8.360 nan 0.000 0.458 410 E N 1.668 121.899 120.200 0.052 0.000 2.415 410 E HA -0.153 4.247 4.350 0.083 0.000 0.260 410 E C -0.190 176.436 176.600 0.043 0.000 1.016 410 E CA 0.668 57.093 56.400 0.042 0.000 0.924 410 E CB -0.334 29.386 29.700 0.033 0.000 0.961 410 E HN 0.621 nan 8.360 nan 0.000 0.459 411 N N 3.164 121.887 118.700 0.038 0.000 2.735 411 N HA -0.257 4.533 4.740 0.083 0.000 0.248 411 N C -0.514 175.024 175.510 0.046 0.000 1.083 411 N CA 0.490 53.560 53.050 0.033 0.000 0.703 411 N CB -1.174 37.328 38.487 0.026 0.000 1.005 411 N HN 0.519 nan 8.380 nan 0.000 0.550 412 C N -0.534 118.805 119.300 0.065 0.000 3.183 412 C HA 0.153 4.663 4.460 0.083 0.000 0.285 412 C C 0.634 175.637 174.990 0.021 0.000 1.313 412 C CA -0.283 58.810 59.018 0.126 0.000 1.711 412 C CB -0.411 27.463 27.740 0.222 0.000 2.135 412 C HN 0.452 nan 8.230 nan 0.000 0.651 413 D N 2.039 122.418 120.400 -0.035 0.000 2.470 413 D HA 0.120 4.810 4.640 0.083 0.000 0.226 413 D C 1.351 177.516 176.300 -0.225 0.000 1.196 413 D CA -0.175 53.753 54.000 -0.119 0.000 0.979 413 D CB -0.115 40.669 40.800 -0.027 0.000 1.059 413 D HN 0.598 nan 8.370 nan 0.000 0.515 414 I N -0.945 119.324 120.570 -0.502 0.000 2.756 414 I HA -0.079 4.141 4.170 0.083 0.000 0.262 414 I C 0.436 176.230 176.117 -0.538 0.000 1.225 414 I CA 0.796 61.752 61.300 -0.574 0.000 1.472 414 I CB -0.324 37.207 38.000 -0.782 0.000 1.094 414 I HN 0.018 nan 8.210 nan 0.000 0.454 415 F N 2.210 122.075 119.950 -0.143 0.000 2.641 415 F HA 0.184 4.759 4.527 0.081 0.000 0.302 415 F C 2.344 178.114 175.800 -0.050 0.000 1.098 415 F CA -0.488 57.441 58.000 -0.119 0.000 1.318 415 F CB -0.759 38.130 39.000 -0.186 0.000 1.035 415 F HN 0.234 nan 8.300 nan 0.000 0.551 416 Q N 0.007 119.851 119.800 0.072 0.000 2.181 416 Q HA -0.201 4.189 4.340 0.083 0.000 0.205 416 Q C 0.666 176.712 176.000 0.078 0.000 0.980 416 Q CA 1.776 57.617 55.803 0.063 0.000 0.862 416 Q CB -0.403 28.353 28.738 0.030 0.000 0.905 416 Q HN 0.251 nan 8.270 nan 0.000 0.429 417 N N 0.057 118.818 118.700 0.101 0.000 2.230 417 N HA 0.179 4.969 4.740 0.083 0.000 0.202 417 N C -0.731 174.860 175.510 0.134 0.000 1.119 417 N CA -0.025 53.088 53.050 0.104 0.000 0.851 417 N CB 0.420 38.966 38.487 0.100 0.000 0.990 417 N HN 0.129 nan 8.380 nan 0.000 0.497 418 L N 1.269 122.582 121.223 0.150 0.000 2.397 418 L HA 0.136 4.526 4.340 0.083 0.000 0.271 418 L C 1.441 178.357 176.870 0.076 0.000 1.148 418 L CA -0.077 54.844 54.840 0.135 0.000 0.825 418 L CB 0.585 42.694 42.059 0.084 0.000 1.117 418 L HN 0.099 nan 8.230 nan 0.000 0.456 419 T N -0.810 113.784 114.554 0.066 0.000 2.795 419 T HA 0.068 4.467 4.350 0.083 0.000 0.314 419 T C 1.188 175.895 174.700 0.010 0.000 1.069 419 T CA -0.374 61.747 62.100 0.036 0.000 1.071 419 T CB 0.615 69.503 68.868 0.034 0.000 0.988 419 T HN 0.535 nan 8.240 nan 0.000 0.543 420 K N 0.984 121.384 120.400 0.000 0.000 2.063 420 K HA -0.128 4.242 4.320 0.083 0.000 0.208 420 K C 2.187 178.768 176.600 -0.032 0.000 1.048 420 K CA 1.860 58.136 56.287 -0.019 0.000 0.928 420 K CB -0.579 31.910 32.500 -0.017 0.000 0.713 420 K HN 0.682 nan 8.250 nan 0.000 0.442 421 K N 0.585 120.973 120.400 -0.020 0.000 2.057 421 K HA -0.102 4.267 4.320 0.083 0.000 0.207 421 K C 2.115 178.696 176.600 -0.032 0.000 1.049 421 K CA 1.738 58.010 56.287 -0.025 0.000 0.931 421 K CB -0.124 32.370 32.500 -0.010 0.000 0.714 421 K HN 0.336 nan 8.250 nan 0.000 0.440 422 Q N -0.322 119.469 119.800 -0.015 0.000 2.050 422 Q HA -0.109 4.281 4.340 0.083 0.000 0.202 422 Q C 2.254 178.187 176.000 -0.111 0.000 0.980 422 Q CA 1.594 57.381 55.803 -0.026 0.000 0.840 422 Q CB -0.092 28.666 28.738 0.034 0.000 0.898 422 Q HN 0.246 nan 8.270 nan 0.000 0.424 423 R N 0.387 120.818 120.500 -0.116 0.000 2.073 423 R HA -0.148 4.242 4.340 0.083 0.000 0.234 423 R C 2.332 178.527 176.300 -0.175 0.000 1.134 423 R CA 1.374 57.364 56.100 -0.182 0.000 0.952 423 R CB -0.131 30.100 30.300 -0.116 0.000 0.850 423 R HN 0.356 nan 8.270 nan 0.000 0.433 424 Q N -0.301 119.426 119.800 -0.123 0.000 2.124 424 Q HA -0.143 4.246 4.340 0.083 0.000 0.202 424 Q C 2.239 178.170 176.000 -0.115 0.000 0.977 424 Q CA 1.604 57.336 55.803 -0.118 0.000 0.850 424 Q CB -0.089 28.594 28.738 -0.092 0.000 0.901 424 Q HN 0.210 nan 8.270 nan 0.000 0.429 425 S N 0.740 116.381 115.700 -0.100 0.000 2.355 425 S HA -0.144 4.376 4.470 0.083 0.000 0.222 425 S C 1.913 176.473 174.600 -0.067 0.000 1.031 425 S CA 0.935 59.089 58.200 -0.077 0.000 0.993 425 S CB -0.210 62.964 63.200 -0.043 0.000 0.859 425 S HN 0.327 nan 8.310 nan 0.000 0.453 426 L N 2.176 123.319 121.223 -0.133 0.000 2.012 426 L HA -0.011 4.378 4.340 0.083 0.000 0.210 426 L C 2.455 179.271 176.870 -0.089 0.000 1.073 426 L CA 2.253 56.983 54.840 -0.182 0.000 0.748 426 L CB -0.828 40.968 42.059 -0.437 0.000 0.891 426 L HN 0.321 nan 8.230 nan 0.000 0.431 427 R N -0.295 120.132 120.500 -0.121 0.000 2.083 427 R HA -0.237 4.153 4.340 0.083 0.000 0.237 427 R C 2.507 178.820 176.300 0.021 0.000 1.137 427 R CA 2.036 58.096 56.100 -0.066 0.000 0.951 427 R CB -0.312 29.823 30.300 -0.276 0.000 0.851 427 R HN 0.457 nan 8.270 nan 0.000 0.434 428 K N 0.092 120.482 120.400 -0.017 0.000 2.057 428 K HA -0.147 4.223 4.320 0.083 0.000 0.207 428 K C 2.133 178.811 176.600 0.131 0.000 1.049 428 K CA 1.824 58.126 56.287 0.025 0.000 0.931 428 K CB -0.048 32.423 32.500 -0.048 0.000 0.714 428 K HN 0.206 nan 8.250 nan 0.000 0.440 429 M N 0.302 119.995 119.600 0.154 0.000 2.117 429 M HA -0.168 4.362 4.480 0.083 0.000 0.262 429 M C 2.171 178.564 176.300 0.155 0.000 1.065 429 M CA 1.305 56.721 55.300 0.194 0.000 1.114 429 M CB -0.137 32.557 32.600 0.158 0.000 1.361 429 M HN 0.012 nan 8.290 nan 0.000 0.408 430 V N 0.809 120.835 119.914 0.187 0.000 2.295 430 V HA -0.271 3.899 4.120 0.083 0.000 0.246 430 V C 2.209 178.446 176.094 0.237 0.000 1.049 430 V CA 1.787 64.233 62.300 0.243 0.000 1.024 430 V CB -0.550 31.517 31.823 0.408 0.000 0.648 430 V HN 0.418 nan 8.190 nan 0.000 0.447 431 I N 0.092 120.828 120.570 0.276 0.000 2.163 431 I HA -0.255 3.965 4.170 0.083 0.000 0.243 431 I C 2.306 178.508 176.117 0.142 0.000 1.085 431 I CA 1.724 63.155 61.300 0.219 0.000 1.347 431 I CB -0.543 37.560 38.000 0.172 0.000 1.044 431 I HN 0.310 nan 8.210 nan 0.000 0.408 432 D N 0.856 121.337 120.400 0.135 0.000 2.149 432 D HA -0.147 4.543 4.640 0.083 0.000 0.198 432 D C 2.217 178.559 176.300 0.070 0.000 0.990 432 D CA 1.389 55.454 54.000 0.107 0.000 0.839 432 D CB -0.143 40.744 40.800 0.146 0.000 0.948 432 D HN 0.360 nan 8.370 nan 0.000 0.460 433 I N 0.085 120.698 120.570 0.071 0.000 2.193 433 I HA -0.190 4.029 4.170 0.083 0.000 0.240 433 I C 2.358 178.507 176.117 0.053 0.000 1.084 433 I CA 0.533 61.856 61.300 0.038 0.000 1.365 433 I CB -0.081 37.934 38.000 0.025 0.000 1.064 433 I HN -0.126 nan 8.210 nan 0.000 0.410 434 V N 1.052 121.018 119.914 0.087 0.000 2.427 434 V HA -0.230 3.940 4.120 0.083 0.000 0.248 434 V C 2.347 178.503 176.094 0.104 0.000 1.051 434 V CA 1.444 63.812 62.300 0.113 0.000 1.048 434 V CB -0.516 31.384 31.823 0.128 0.000 0.666 434 V HN 0.370 nan 8.190 nan 0.000 0.456 435 L N 0.343 121.613 121.223 0.078 0.000 2.191 435 L HA -0.115 4.274 4.340 0.083 0.000 0.212 435 L C 2.562 179.453 176.870 0.036 0.000 1.103 435 L CA 1.352 56.223 54.840 0.052 0.000 0.769 435 L CB -0.671 41.412 42.059 0.041 0.000 0.908 435 L HN 0.376 nan 8.230 nan 0.000 0.438 436 A N -0.238 122.596 122.820 0.023 0.000 2.168 436 A HA -0.117 4.253 4.320 0.083 0.000 0.215 436 A C 2.231 179.789 177.584 -0.044 0.000 1.152 436 A CA 1.504 53.526 52.037 -0.026 0.000 0.716 436 A CB -0.683 18.292 19.000 -0.042 0.000 0.794 436 A HN 0.511 nan 8.150 nan 0.000 0.465 437 T N -2.598 111.988 114.554 0.053 0.000 3.113 437 T HA 0.003 4.403 4.350 0.083 0.000 0.256 437 T C 0.552 175.355 174.700 0.171 0.000 1.131 437 T CA 0.347 62.534 62.100 0.145 0.000 1.074 437 T CB -0.385 68.624 68.868 0.235 0.000 0.944 437 T HN 0.304 nan 8.240 nan 0.000 0.516 438 D N 1.484 121.949 120.400 0.109 0.000 2.412 438 D HA 0.013 4.703 4.640 0.083 0.000 0.257 438 D C 1.223 177.584 176.300 0.102 0.000 1.217 438 D CA -0.213 53.849 54.000 0.103 0.000 0.897 438 D CB 0.699 41.534 40.800 0.058 0.000 1.132 438 D HN -0.008 nan 8.370 nan 0.000 0.493 439 M N 2.683 122.374 119.600 0.152 0.000 2.267 439 M HA -0.176 4.353 4.480 0.083 0.000 0.263 439 M C 2.056 178.446 176.300 0.149 0.000 1.063 439 M CA 0.916 56.325 55.300 0.182 0.000 1.090 439 M CB -1.218 31.491 32.600 0.183 0.000 1.392 439 M HN 0.529 nan 8.290 nan 0.000 0.422 440 S N -0.315 115.446 115.700 0.100 0.000 2.469 440 S HA -0.095 4.424 4.470 0.083 0.000 0.238 440 S C 1.539 176.180 174.600 0.067 0.000 0.998 440 S CA 0.752 59.001 58.200 0.080 0.000 0.957 440 S CB -0.209 63.024 63.200 0.054 0.000 0.764 440 S HN 0.330 nan 8.310 nan 0.000 0.514 441 K N 0.575 121.003 120.400 0.047 0.000 2.393 441 K HA 0.144 4.513 4.320 0.083 0.000 0.193 441 K C 1.515 178.102 176.600 -0.022 0.000 1.026 441 K CA 0.645 56.932 56.287 -0.001 0.000 1.064 441 K CB -0.567 31.910 32.500 -0.040 0.000 0.833 441 K HN 0.701 nan 8.250 nan 0.000 0.521 442 H N 1.486 120.523 119.070 -0.054 0.000 2.319 442 H HA -0.040 4.565 4.556 0.083 0.000 0.299 442 H C 1.815 177.157 175.328 0.023 0.000 1.092 442 H CA 1.919 57.945 56.048 -0.037 0.000 1.302 442 H CB 0.193 30.041 29.762 0.144 0.000 1.373 442 H HN -0.105 nan 8.280 nan 0.000 0.497 443 M N 0.390 119.960 119.600 -0.050 0.000 2.117 443 M HA -0.138 4.391 4.480 0.083 0.000 0.262 443 M C 1.770 178.006 176.300 -0.107 0.000 1.065 443 M CA 1.206 56.452 55.300 -0.091 0.000 1.114 443 M CB -0.881 31.750 32.600 0.052 0.000 1.361 443 M HN 0.375 nan 8.290 nan 0.000 0.408 444 N N 0.531 119.191 118.700 -0.066 0.000 2.188 444 N HA -0.012 4.777 4.740 0.083 0.000 0.184 444 N C 1.906 177.368 175.510 -0.080 0.000 1.018 444 N CA 0.851 53.869 53.050 -0.055 0.000 0.858 444 N CB -0.421 38.048 38.487 -0.029 0.000 0.989 444 N HN 0.315 nan 8.380 nan 0.000 0.426 445 L N 0.066 121.217 121.223 -0.121 0.000 2.012 445 L HA -0.163 4.226 4.340 0.083 0.000 0.210 445 L C 2.144 178.947 176.870 -0.111 0.000 1.073 445 L CA 0.892 55.659 54.840 -0.121 0.000 0.748 445 L CB -0.373 41.576 42.059 -0.183 0.000 0.891 445 L HN 0.182 nan 8.230 nan 0.000 0.431 446 L N 0.055 121.164 121.223 -0.191 0.000 2.046 446 L HA -0.145 4.245 4.340 0.083 0.000 0.208 446 L C 2.609 179.432 176.870 -0.079 0.000 1.077 446 L CA 2.070 56.817 54.840 -0.156 0.000 0.747 446 L CB -0.859 41.030 42.059 -0.283 0.000 0.896 446 L HN 0.159 nan 8.230 nan 0.000 0.432 447 A N -0.770 122.006 122.820 -0.074 0.000 1.908 447 A HA -0.233 4.136 4.320 0.083 0.000 0.218 447 A C 1.981 179.547 177.584 -0.029 0.000 1.181 447 A CA 1.997 54.011 52.037 -0.038 0.000 0.627 447 A CB -0.843 18.140 19.000 -0.028 0.000 0.818 447 A HN 0.533 nan 8.150 nan 0.000 0.445 448 D N -0.669 119.711 120.400 -0.033 0.000 2.144 448 D HA -0.087 4.603 4.640 0.083 0.000 0.200 448 D C 1.805 178.093 176.300 -0.019 0.000 0.978 448 D CA 0.949 54.934 54.000 -0.023 0.000 0.833 448 D CB -0.391 40.395 40.800 -0.023 0.000 0.961 448 D HN 0.320 nan 8.370 nan 0.000 0.470 449 L N 1.247 122.461 121.223 -0.016 0.000 2.042 449 L HA -0.159 4.231 4.340 0.083 0.000 0.210 449 L C 1.869 178.727 176.870 -0.019 0.000 1.076 449 L CA 1.791 56.628 54.840 -0.004 0.000 0.749 449 L CB -0.264 41.810 42.059 0.025 0.000 0.893 449 L HN -0.119 nan 8.230 nan 0.000 0.432 450 K N -1.433 118.955 120.400 -0.019 0.000 2.057 450 K HA -0.149 4.221 4.320 0.083 0.000 0.207 450 K C 1.911 178.496 176.600 -0.025 0.000 1.049 450 K CA 1.883 58.158 56.287 -0.020 0.000 0.931 450 K CB -0.431 32.061 32.500 -0.012 0.000 0.714 450 K HN 0.392 nan 8.250 nan 0.000 0.440 451 T N 1.831 116.372 114.554 -0.022 0.000 2.708 451 T HA -0.195 4.205 4.350 0.083 0.000 0.266 451 T C 1.779 176.463 174.700 -0.028 0.000 1.037 451 T CA 1.635 63.722 62.100 -0.021 0.000 1.146 451 T CB -0.163 68.695 68.868 -0.017 0.000 0.865 451 T HN 0.291 nan 8.240 nan 0.000 0.435 452 M N 0.978 120.559 119.600 -0.031 0.000 2.108 452 M HA -0.127 4.403 4.480 0.083 0.000 0.261 452 M C 2.123 178.389 176.300 -0.056 0.000 1.066 452 M CA 1.596 56.871 55.300 -0.041 0.000 1.107 452 M CB -0.393 32.183 32.600 -0.041 0.000 1.356 452 M HN 0.062 nan 8.290 nan 0.000 0.406 453 V N 0.868 120.746 119.914 -0.061 0.000 2.343 453 V HA -0.280 3.890 4.120 0.083 0.000 0.247 453 V C 2.069 178.127 176.094 -0.060 0.000 1.051 453 V CA 2.349 64.605 62.300 -0.073 0.000 1.036 453 V CB -0.876 30.903 31.823 -0.073 0.000 0.654 453 V HN 0.563 nan 8.190 nan 0.000 0.451 454 E N 0.198 120.371 120.200 -0.046 0.000 2.153 454 E HA -0.166 4.234 4.350 0.083 0.000 0.194 454 E C 1.744 178.322 176.600 -0.038 0.000 0.988 454 E CA 1.703 58.080 56.400 -0.038 0.000 0.811 454 E CB -0.149 29.535 29.700 -0.028 0.000 0.746 454 E HN 0.771 nan 8.360 nan 0.000 0.466 455 T N -1.300 113.231 114.554 -0.038 0.000 3.243 455 T HA 0.169 4.569 4.350 0.083 0.000 0.264 455 T C 0.177 174.851 174.700 -0.044 0.000 1.000 455 T CA -0.573 61.506 62.100 -0.036 0.000 0.901 455 T CB 0.044 68.895 68.868 -0.029 0.000 1.083 455 T HN -0.108 nan 8.240 nan 0.000 0.559 456 K N 2.114 122.482 120.400 -0.054 0.000 2.447 456 K HA 0.117 4.486 4.320 0.083 0.000 0.281 456 K C -0.516 176.049 176.600 -0.058 0.000 1.031 456 K CA 0.166 56.414 56.287 -0.065 0.000 1.019 456 K CB 0.376 32.829 32.500 -0.078 0.000 0.918 456 K HN 0.322 nan 8.250 nan 0.000 0.476 457 K N 3.093 123.456 120.400 -0.061 0.000 2.259 457 K HA 0.335 4.705 4.320 0.083 0.000 0.252 457 K C -0.749 175.812 176.600 -0.065 0.000 0.936 457 K CA -1.038 55.215 56.287 -0.056 0.000 0.810 457 K CB 2.045 34.515 32.500 -0.049 0.000 1.143 457 K HN 0.470 nan 8.250 nan 0.000 0.427 458 V N -1.461 118.417 119.914 -0.059 0.000 2.919 458 V HA 0.558 4.728 4.120 0.083 0.000 0.316 458 V C 0.283 176.344 176.094 -0.055 0.000 1.077 458 V CA -0.809 61.453 62.300 -0.063 0.000 0.977 458 V CB 1.461 33.249 31.823 -0.058 0.000 1.039 458 V HN 0.943 nan 8.190 nan 0.000 0.441 459 T N 0.310 114.829 114.554 -0.059 0.000 2.732 459 T HA 0.233 4.633 4.350 0.083 0.000 0.287 459 T C 1.396 176.071 174.700 -0.042 0.000 0.993 459 T CA 0.305 62.374 62.100 -0.050 0.000 0.966 459 T CB 0.677 69.512 68.868 -0.056 0.000 1.047 459 T HN 1.487 nan 8.240 nan 0.000 0.527 460 S N -0.386 115.293 115.700 -0.035 0.000 2.474 460 S HA -0.064 4.455 4.470 0.083 0.000 0.235 460 S C 1.918 176.499 174.600 -0.030 0.000 0.997 460 S CA 0.680 58.862 58.200 -0.030 0.000 0.949 460 S CB -0.759 62.426 63.200 -0.025 0.000 0.766 460 S HN 0.620 nan 8.310 nan 0.000 0.517 461 S N 0.666 116.345 115.700 -0.035 0.000 2.603 461 S HA 0.386 4.905 4.470 0.083 0.000 0.220 461 S C 1.476 176.052 174.600 -0.039 0.000 0.967 461 S CA 0.437 58.616 58.200 -0.035 0.000 0.920 461 S CB -0.321 62.856 63.200 -0.038 0.000 0.773 461 S HN 1.020 nan 8.310 nan 0.000 0.529 462 G N 1.355 110.130 108.800 -0.042 0.000 2.143 462 G HA2 -0.246 3.764 3.960 0.083 0.000 0.248 462 G HA3 -0.246 3.764 3.960 0.083 0.000 0.248 462 G C 0.186 175.052 174.900 -0.056 0.000 0.991 462 G CA 0.377 45.450 45.100 -0.044 0.000 0.689 462 G HN 0.934 nan 8.290 nan 0.000 0.522 463 V N -2.473 117.401 119.914 -0.066 0.000 2.881 463 V HA 0.881 5.051 4.120 0.083 0.000 0.316 463 V C 0.831 176.863 176.094 -0.103 0.000 1.070 463 V CA -1.596 60.653 62.300 -0.085 0.000 0.976 463 V CB 1.935 33.705 31.823 -0.088 0.000 1.038 463 V HN 0.749 nan 8.190 nan 0.000 0.446 464 L N 2.939 124.084 121.223 -0.129 0.000 2.540 464 L HA 0.279 4.669 4.340 0.083 0.000 0.276 464 L C -0.125 176.658 176.870 -0.144 0.000 1.212 464 L CA 0.337 55.093 54.840 -0.139 0.000 0.893 464 L CB 0.553 42.513 42.059 -0.166 0.000 1.138 464 L HN 0.820 nan 8.230 nan 0.000 0.491 465 L N 6.912 128.067 121.223 -0.113 0.000 2.260 465 L HA 0.455 4.845 4.340 0.083 0.000 0.289 465 L C -1.074 175.737 176.870 -0.098 0.000 1.057 465 L CA 0.215 54.994 54.840 -0.100 0.000 0.811 465 L CB 0.326 42.341 42.059 -0.072 0.000 1.184 465 L HN 0.504 nan 8.230 nan 0.000 0.429 466 L N 5.692 126.849 121.223 -0.110 0.000 2.377 466 L HA 0.389 4.778 4.340 0.083 0.000 0.270 466 L C 0.168 177.006 176.870 -0.053 0.000 0.991 466 L CA -0.498 54.291 54.840 -0.085 0.000 0.851 466 L CB 1.536 43.525 42.059 -0.117 0.000 1.218 466 L HN 0.499 nan 8.230 nan 0.000 0.420 467 D N 1.476 121.859 120.400 -0.028 0.000 2.183 467 D HA -0.013 4.677 4.640 0.083 0.000 0.205 467 D C 0.287 176.597 176.300 0.017 0.000 0.962 467 D CA 1.081 55.075 54.000 -0.010 0.000 0.849 467 D CB 0.388 41.184 40.800 -0.007 0.000 0.978 467 D HN 0.699 nan 8.370 nan 0.000 0.488 468 N N -2.169 116.548 118.700 0.029 0.000 2.321 468 N HA 0.101 4.891 4.740 0.083 0.000 0.290 468 N C 0.233 175.801 175.510 0.098 0.000 1.212 468 N CA -0.809 52.282 53.050 0.069 0.000 0.767 468 N CB 0.868 39.390 38.487 0.058 0.000 1.494 468 N HN -0.248 nan 8.380 nan 0.000 0.479 469 Y N 0.824 121.143 120.300 0.032 0.000 2.165 469 Y HA -0.213 4.386 4.550 0.082 0.000 0.286 469 Y C 2.480 178.408 175.900 0.048 0.000 1.155 469 Y CA 2.195 60.322 58.100 0.045 0.000 1.164 469 Y CB -0.376 38.104 38.460 0.033 0.000 0.978 469 Y HN 0.725 nan 8.280 nan 0.000 0.513 470 S N -0.234 115.498 115.700 0.054 0.000 2.359 470 S HA -0.213 4.306 4.470 0.083 0.000 0.224 470 S C 1.745 176.297 174.600 -0.080 0.000 1.035 470 S CA 1.974 60.164 58.200 -0.017 0.000 1.018 470 S CB -0.493 62.739 63.200 0.052 0.000 0.876 470 S HN 0.621 nan 8.310 nan 0.000 0.448 471 D N 0.573 120.947 120.400 -0.043 0.000 2.123 471 D HA 0.018 4.708 4.640 0.083 0.000 0.200 471 D C 2.343 178.628 176.300 -0.024 0.000 0.976 471 D CA 0.789 54.771 54.000 -0.030 0.000 0.831 471 D CB -0.288 40.501 40.800 -0.018 0.000 0.974 471 D HN 0.429 nan 8.370 nan 0.000 0.469 472 R N 0.108 120.586 120.500 -0.037 0.000 2.073 472 R HA -0.086 4.303 4.340 0.083 0.000 0.234 472 R C 2.260 178.547 176.300 -0.021 0.000 1.134 472 R CA 0.708 56.849 56.100 0.068 0.000 0.952 472 R CB -0.344 30.007 30.300 0.085 0.000 0.850 472 R HN 0.115 nan 8.270 nan 0.000 0.433 473 I N 1.354 121.728 120.570 -0.327 0.000 2.315 473 I HA -0.216 4.004 4.170 0.083 0.000 0.248 473 I C 2.128 178.153 176.117 -0.154 0.000 1.117 473 I CA 1.458 62.545 61.300 -0.355 0.000 1.404 473 I CB -0.193 37.382 38.000 -0.709 0.000 1.071 473 I HN 0.148 nan 8.210 nan 0.000 0.419 474 Q N -0.616 119.120 119.800 -0.107 0.000 2.061 474 Q HA -0.206 4.184 4.340 0.083 0.000 0.204 474 Q C 2.294 178.311 176.000 0.029 0.000 0.984 474 Q CA 2.297 58.081 55.803 -0.033 0.000 0.846 474 Q CB -0.171 28.554 28.738 -0.021 0.000 0.902 474 Q HN 0.416 nan 8.270 nan 0.000 0.421 475 V N 0.810 120.773 119.914 0.081 0.000 2.343 475 V HA -0.268 3.902 4.120 0.083 0.000 0.247 475 V C 2.154 178.350 176.094 0.170 0.000 1.051 475 V CA 1.541 63.965 62.300 0.207 0.000 1.036 475 V CB -0.461 31.546 31.823 0.307 0.000 0.654 475 V HN 0.368 nan 8.190 nan 0.000 0.451 476 L N -0.752 120.475 121.223 0.005 0.000 2.093 476 L HA -0.223 4.167 4.340 0.083 0.000 0.208 476 L C 2.659 179.475 176.870 -0.089 0.000 1.085 476 L CA 1.541 56.297 54.840 -0.140 0.000 0.755 476 L CB -0.610 41.295 42.059 -0.258 0.000 0.904 476 L HN 0.364 nan 8.230 nan 0.000 0.435 477 Q N -0.159 119.609 119.800 -0.054 0.000 2.061 477 Q HA -0.195 4.194 4.340 0.083 0.000 0.204 477 Q C 2.089 178.072 176.000 -0.030 0.000 0.984 477 Q CA 1.533 57.311 55.803 -0.042 0.000 0.846 477 Q CB -0.125 28.590 28.738 -0.038 0.000 0.902 477 Q HN 0.489 nan 8.270 nan 0.000 0.421 478 N N 0.304 119.004 118.700 0.000 0.000 2.188 478 N HA -0.145 4.644 4.740 0.083 0.000 0.184 478 N C 1.723 177.091 175.510 -0.237 0.000 1.018 478 N CA 0.972 54.024 53.050 0.003 0.000 0.858 478 N CB -0.136 38.426 38.487 0.126 0.000 0.989 478 N HN 0.296 nan 8.380 nan 0.000 0.426 479 M N 0.791 120.214 119.600 -0.295 0.000 2.067 479 M HA -0.141 4.388 4.480 0.083 0.000 0.260 479 M C 1.831 177.873 176.300 -0.430 0.000 1.069 479 M CA 1.468 56.383 55.300 -0.640 0.000 1.117 479 M CB -0.014 32.402 32.600 -0.306 0.000 1.334 479 M HN -0.144 nan 8.290 nan 0.000 0.407 480 V N -0.099 119.675 119.914 -0.234 0.000 2.427 480 V HA -0.280 3.889 4.120 0.083 0.000 0.248 480 V C 2.371 178.375 176.094 -0.150 0.000 1.051 480 V CA 2.292 64.480 62.300 -0.186 0.000 1.048 480 V CB -1.282 30.456 31.823 -0.143 0.000 0.666 480 V HN 0.611 nan 8.190 nan 0.000 0.456 481 H N -0.280 118.671 119.070 -0.199 0.000 2.352 481 H HA -0.202 4.404 4.556 0.082 0.000 0.299 481 H C 2.265 177.488 175.328 -0.174 0.000 1.097 481 H CA 2.257 58.226 56.048 -0.131 0.000 1.311 481 H CB -0.629 29.089 29.762 -0.074 0.000 1.377 481 H HN 0.421 nan 8.280 nan 0.000 0.504 482 C N 0.303 119.340 119.300 -0.439 0.000 2.429 482 C HA -0.042 4.468 4.460 0.083 0.000 0.277 482 C C 3.117 178.021 174.990 -0.143 0.000 1.262 482 C CA 1.015 59.639 59.018 -0.657 0.000 1.733 482 C CB -1.382 25.492 27.740 -1.443 0.000 2.010 482 C HN 0.781 nan 8.230 nan 0.000 0.483 483 A N 0.308 123.044 122.820 -0.140 0.000 1.902 483 A HA -0.236 4.134 4.320 0.083 0.000 0.217 483 A C 1.872 179.417 177.584 -0.066 0.000 1.181 483 A CA 2.300 54.332 52.037 -0.008 0.000 0.623 483 A CB -0.725 18.216 19.000 -0.098 0.000 0.818 483 A HN 0.552 nan 8.150 nan 0.000 0.443 484 D N -0.236 120.098 120.400 -0.110 0.000 2.144 484 D HA -0.075 4.614 4.640 0.083 0.000 0.199 484 D C 1.165 177.516 176.300 0.085 0.000 0.984 484 D CA 0.918 54.914 54.000 -0.006 0.000 0.834 484 D CB -0.130 40.687 40.800 0.028 0.000 0.955 484 D HN 0.397 nan 8.370 nan 0.000 0.465 485 L N 0.404 121.637 121.223 0.016 0.000 2.912 485 L HA 0.197 4.587 4.340 0.083 0.000 0.240 485 L C 1.369 178.357 176.870 0.197 0.000 1.262 485 L CA -0.019 54.864 54.840 0.071 0.000 1.058 485 L CB 0.119 42.115 42.059 -0.104 0.000 1.383 485 L HN 0.017 nan 8.230 nan 0.000 0.512 486 S N -3.042 112.750 115.700 0.154 0.000 2.548 486 S HA -0.015 4.505 4.470 0.083 0.000 0.215 486 S C 1.238 175.769 174.600 -0.115 0.000 0.976 486 S CA -0.076 58.210 58.200 0.144 0.000 0.908 486 S CB -0.234 63.090 63.200 0.207 0.000 0.781 486 S HN 0.509 nan 8.310 nan 0.000 0.519 487 N N 3.046 121.662 118.700 -0.139 0.000 2.061 487 N HA -0.068 4.722 4.740 0.083 0.000 0.193 487 N C -1.313 173.986 175.510 -0.353 0.000 1.030 487 N CA 1.565 54.533 53.050 -0.136 0.000 0.856 487 N CB -0.933 37.575 38.487 0.036 0.000 1.023 487 N HN 0.427 nan 8.380 nan 0.000 0.424 488 P HA -0.064 nan 4.420 nan 0.000 0.230 488 P C 0.958 177.898 177.300 -0.601 0.000 1.158 488 P CA 1.170 63.504 63.100 -1.277 0.000 0.769 488 P CB -0.053 31.207 31.700 -0.733 0.000 0.807 489 T N -5.071 109.247 114.554 -0.392 0.000 3.107 489 T HA 0.144 4.543 4.350 0.083 0.000 0.249 489 T C 0.849 175.559 174.700 0.017 0.000 1.096 489 T CA -0.065 61.881 62.100 -0.257 0.000 1.012 489 T CB -0.266 68.283 68.868 -0.532 0.000 0.977 489 T HN -0.159 nan 8.240 nan 0.000 0.527 490 K N 2.130 122.509 120.400 -0.035 0.000 2.090 490 K HA 0.441 4.811 4.320 0.083 0.000 0.250 490 K C -2.782 173.870 176.600 0.085 0.000 1.004 490 K CA -2.770 53.523 56.287 0.009 0.000 0.919 490 K CB 0.290 32.777 32.500 -0.022 0.000 1.045 490 K HN 0.034 nan 8.250 nan 0.000 0.471 491 P HA -0.110 nan 4.420 nan 0.000 0.263 491 P C 0.900 178.251 177.300 0.085 0.000 1.175 491 P CA 0.066 63.211 63.100 0.076 0.000 0.761 491 P CB 0.346 32.089 31.700 0.070 0.000 0.794 492 L N 3.707 124.944 121.223 0.023 0.000 2.081 492 L HA -0.242 4.148 4.340 0.083 0.000 0.212 492 L C 2.236 179.034 176.870 -0.120 0.000 1.080 492 L CA 1.917 56.726 54.840 -0.051 0.000 0.754 492 L CB -1.138 40.744 42.059 -0.295 0.000 0.893 492 L HN 0.447 nan 8.230 nan 0.000 0.433 493 Q N -0.400 119.322 119.800 -0.129 0.000 2.135 493 Q HA -0.218 4.172 4.340 0.083 0.000 0.204 493 Q C 2.147 178.095 176.000 -0.086 0.000 0.981 493 Q CA 2.176 57.889 55.803 -0.149 0.000 0.856 493 Q CB -0.342 28.314 28.738 -0.135 0.000 0.902 493 Q HN 0.654 nan 8.270 nan 0.000 0.425 494 L N -0.253 120.992 121.223 0.036 0.000 2.023 494 L HA -0.156 4.234 4.340 0.083 0.000 0.205 494 L C 2.636 179.655 176.870 0.248 0.000 1.073 494 L CA 1.302 56.224 54.840 0.136 0.000 0.745 494 L CB -0.905 41.294 42.059 0.234 0.000 0.900 494 L HN 0.196 nan 8.230 nan 0.000 0.435 495 Y N 1.519 121.934 120.300 0.192 0.000 2.102 495 Y HA -0.302 4.297 4.550 0.082 0.000 0.280 495 Y C 2.732 178.777 175.900 0.241 0.000 1.178 495 Y CA 1.569 59.850 58.100 0.301 0.000 1.146 495 Y CB -0.504 38.092 38.460 0.226 0.000 0.968 495 Y HN 0.058 nan 8.280 nan 0.000 0.504 496 R N -0.144 120.369 120.500 0.022 0.000 2.096 496 R HA -0.190 4.199 4.340 0.083 0.000 0.235 496 R C 2.245 178.497 176.300 -0.080 0.000 1.127 496 R CA 1.699 57.737 56.100 -0.104 0.000 0.968 496 R CB -0.326 29.818 30.300 -0.260 0.000 0.861 496 R HN 0.576 nan 8.270 nan 0.000 0.440 497 Q N -0.892 118.795 119.800 -0.188 0.000 2.119 497 Q HA -0.173 4.217 4.340 0.083 0.000 0.201 497 Q C 1.784 177.637 176.000 -0.245 0.000 0.972 497 Q CA 1.412 56.973 55.803 -0.404 0.000 0.847 497 Q CB -0.088 28.107 28.738 -0.905 0.000 0.903 497 Q HN 0.473 nan 8.270 nan 0.000 0.433 498 W N 0.466 121.852 121.300 0.144 0.000 2.381 498 W HA -0.126 4.582 4.660 0.079 0.000 0.301 498 W C 2.411 179.019 176.519 0.148 0.000 1.205 498 W CA 1.032 58.534 57.345 0.262 0.000 1.285 498 W CB -0.216 29.477 29.460 0.387 0.000 1.133 498 W HN 0.063 nan 8.180 nan 0.000 0.521 499 T N 0.116 114.840 114.554 0.283 0.000 2.708 499 T HA -0.218 4.182 4.350 0.083 0.000 0.266 499 T C 1.055 175.726 174.700 -0.048 0.000 1.037 499 T CA 1.796 63.921 62.100 0.041 0.000 1.146 499 T CB -0.590 68.263 68.868 -0.025 0.000 0.865 499 T HN 0.028 nan 8.240 nan 0.000 0.435 500 D N 0.879 121.263 120.400 -0.027 0.000 2.133 500 D HA -0.072 4.618 4.640 0.083 0.000 0.195 500 D C 2.388 178.646 176.300 -0.069 0.000 0.997 500 D CA 1.098 55.060 54.000 -0.064 0.000 0.840 500 D CB -0.215 40.529 40.800 -0.093 0.000 0.947 500 D HN 0.342 nan 8.370 nan 0.000 0.452 501 R N -0.349 120.151 120.500 0.000 0.000 2.073 501 R HA -0.005 4.384 4.340 0.083 0.000 0.229 501 R C 2.299 178.612 176.300 0.022 0.000 1.120 501 R CA 0.373 56.513 56.100 0.066 0.000 0.967 501 R CB -0.267 30.159 30.300 0.210 0.000 0.862 501 R HN 0.115 nan 8.270 nan 0.000 0.436 502 I N 0.510 121.031 120.570 -0.082 0.000 2.315 502 I HA -0.218 4.001 4.170 0.083 0.000 0.248 502 I C 1.757 177.492 176.117 -0.637 0.000 1.117 502 I CA 1.444 62.430 61.300 -0.523 0.000 1.404 502 I CB 0.039 37.448 38.000 -0.985 0.000 1.071 502 I HN 0.108 nan 8.210 nan 0.000 0.419 503 M N -0.288 118.982 119.600 -0.551 0.000 2.132 503 M HA -0.171 4.359 4.480 0.083 0.000 0.263 503 M C 2.209 178.122 176.300 -0.644 0.000 1.065 503 M CA 1.450 56.293 55.300 -0.761 0.000 1.122 503 M CB -1.488 30.722 32.600 -0.649 0.000 1.365 503 M HN 0.364 nan 8.290 nan 0.000 0.411 504 E N 0.364 120.409 120.200 -0.259 0.000 2.058 504 E HA -0.256 4.143 4.350 0.083 0.000 0.194 504 E C 1.991 178.592 176.600 0.002 0.000 0.997 504 E CA 1.724 58.094 56.400 -0.051 0.000 0.801 504 E CB -0.027 29.672 29.700 -0.002 0.000 0.746 504 E HN 0.588 nan 8.360 nan 0.000 0.450 505 E N -0.837 119.360 120.200 -0.005 0.000 2.051 505 E HA -0.185 4.215 4.350 0.083 0.000 0.192 505 E C 1.871 178.584 176.600 0.188 0.000 0.991 505 E CA 1.142 57.602 56.400 0.100 0.000 0.799 505 E CB -0.125 29.657 29.700 0.136 0.000 0.748 505 E HN 0.256 nan 8.360 nan 0.000 0.449 506 F N 0.063 119.910 119.950 -0.172 0.000 2.102 506 F HA -0.164 4.412 4.527 0.081 0.000 0.298 506 F C 2.085 177.885 175.800 0.000 0.000 1.105 506 F CA 0.881 58.794 58.000 -0.146 0.000 1.239 506 F CB -0.799 38.039 39.000 -0.270 0.000 0.991 506 F HN 0.120 nan 8.300 nan 0.000 0.474 507 F N 0.116 120.150 119.950 0.141 0.000 2.171 507 F HA -0.135 4.442 4.527 0.082 0.000 0.300 507 F C 2.550 178.356 175.800 0.009 0.000 1.090 507 F CA 1.065 59.088 58.000 0.038 0.000 1.293 507 F CB -1.322 37.677 39.000 -0.001 0.000 1.013 507 F HN -0.099 nan 8.300 nan 0.000 0.486 508 R N 0.831 121.451 120.500 0.200 0.000 2.081 508 R HA -0.186 4.204 4.340 0.083 0.000 0.235 508 R C 2.210 178.532 176.300 0.037 0.000 1.131 508 R CA 1.690 57.849 56.100 0.099 0.000 0.960 508 R CB -0.740 29.605 30.300 0.075 0.000 0.856 508 R HN 0.411 nan 8.270 nan 0.000 0.436 509 Q N -0.890 118.910 119.800 0.001 0.000 2.084 509 Q HA -0.107 4.282 4.340 0.083 0.000 0.202 509 Q C 1.829 177.822 176.000 -0.012 0.000 0.978 509 Q CA 1.924 57.658 55.803 -0.115 0.000 0.844 509 Q CB -0.483 28.143 28.738 -0.185 0.000 0.898 509 Q HN 0.504 nan 8.270 nan 0.000 0.426 510 G N 0.458 109.293 108.800 0.059 0.000 2.418 510 G HA2 -0.266 3.744 3.960 0.083 0.000 0.217 510 G HA3 -0.266 3.744 3.960 0.083 0.000 0.217 510 G C 0.910 175.856 174.900 0.076 0.000 1.158 510 G CA 1.000 46.151 45.100 0.084 0.000 0.771 510 G HN 0.386 nan 8.290 nan 0.000 0.545 511 D N 0.343 120.782 120.400 0.065 0.000 2.117 511 D HA -0.051 4.639 4.640 0.083 0.000 0.197 511 D C 2.683 179.030 176.300 0.078 0.000 0.987 511 D CA 0.557 54.591 54.000 0.057 0.000 0.829 511 D CB -0.179 40.649 40.800 0.046 0.000 0.961 511 D HN 0.224 nan 8.370 nan 0.000 0.460 512 R N 0.613 121.163 120.500 0.084 0.000 2.075 512 R HA -0.073 4.316 4.340 0.083 0.000 0.232 512 R C 2.203 178.638 176.300 0.225 0.000 1.126 512 R CA 0.889 57.073 56.100 0.140 0.000 0.963 512 R CB -0.266 30.090 30.300 0.093 0.000 0.858 512 R HN 0.370 nan 8.270 nan 0.000 0.435 513 E N 0.315 120.661 120.200 0.245 0.000 2.051 513 E HA -0.199 4.200 4.350 0.083 0.000 0.192 513 E C 2.152 178.822 176.600 0.117 0.000 0.991 513 E CA 0.975 57.504 56.400 0.216 0.000 0.799 513 E CB -0.127 29.688 29.700 0.192 0.000 0.748 513 E HN 0.207 nan 8.360 nan 0.000 0.449 514 R N 1.205 121.764 120.500 0.098 0.000 2.080 514 R HA -0.220 4.169 4.340 0.083 0.000 0.236 514 R C 2.087 178.427 176.300 0.066 0.000 1.137 514 R CA 1.821 57.966 56.100 0.075 0.000 0.943 514 R CB -0.092 30.255 30.300 0.078 0.000 0.846 514 R HN 0.172 nan 8.270 nan 0.000 0.431 515 E N -0.281 119.963 120.200 0.073 0.000 2.136 515 E HA -0.261 4.139 4.350 0.083 0.000 0.202 515 E C 2.024 178.655 176.600 0.053 0.000 1.019 515 E CA 1.753 58.191 56.400 0.063 0.000 0.819 515 E CB -0.020 29.726 29.700 0.076 0.000 0.739 515 E HN 0.361 nan 8.360 nan 0.000 0.458 516 R N -1.297 119.239 120.500 0.060 0.000 2.300 516 R HA 0.085 4.474 4.340 0.083 0.000 0.199 516 R C 1.069 177.378 176.300 0.015 0.000 0.920 516 R CA 0.482 56.603 56.100 0.034 0.000 1.046 516 R CB 0.722 31.041 30.300 0.031 0.000 0.984 516 R HN 0.246 nan 8.270 nan 0.000 0.493 517 G N 1.404 110.218 108.800 0.024 0.000 2.160 517 G HA2 -0.293 3.717 3.960 0.083 0.000 0.244 517 G HA3 -0.293 3.717 3.960 0.083 0.000 0.244 517 G C 0.051 174.954 174.900 0.005 0.000 1.022 517 G CA 0.064 45.172 45.100 0.014 0.000 0.741 517 G HN 0.144 nan 8.290 nan 0.000 0.508 518 M N -0.026 119.581 119.600 0.011 0.000 2.359 518 M HA 0.394 4.924 4.480 0.083 0.000 0.322 518 M C 0.689 177.002 176.300 0.021 0.000 1.166 518 M CA -0.560 54.741 55.300 0.001 0.000 1.067 518 M CB 1.011 33.605 32.600 -0.011 0.000 1.523 518 M HN 0.271 nan 8.290 nan 0.000 0.467 519 E N 1.951 122.159 120.200 0.013 0.000 2.415 519 E HA 0.092 4.492 4.350 0.083 0.000 0.263 519 E C -1.048 175.574 176.600 0.037 0.000 0.995 519 E CA -0.151 56.262 56.400 0.021 0.000 0.915 519 E CB 0.503 30.210 29.700 0.012 0.000 0.951 519 E HN 0.447 nan 8.360 nan 0.000 0.449 520 I N 3.867 124.463 120.570 0.043 0.000 2.556 520 I HA -0.033 4.187 4.170 0.083 0.000 0.284 520 I C 0.630 176.767 176.117 0.035 0.000 1.114 520 I CA -0.048 61.283 61.300 0.052 0.000 1.418 520 I CB 1.021 39.056 38.000 0.058 0.000 1.394 520 I HN 0.467 nan 8.210 nan 0.000 0.552 521 S N 7.302 123.014 115.700 0.021 0.000 2.584 521 S HA 0.171 4.691 4.470 0.083 0.000 0.270 521 S C -2.158 172.430 174.600 -0.020 0.000 1.346 521 S CA -0.864 57.324 58.200 -0.020 0.000 1.018 521 S CB 0.287 63.440 63.200 -0.077 0.000 0.899 521 S HN 0.415 nan 8.310 nan 0.000 0.542 522 P HA 0.094 nan 4.420 nan 0.000 0.262 522 P C 0.231 177.552 177.300 0.034 0.000 1.182 522 P CA 0.589 63.696 63.100 0.012 0.000 0.761 522 P CB 0.009 31.714 31.700 0.009 0.000 0.795 523 M N -0.134 119.532 119.600 0.109 0.000 2.939 523 M HA -0.242 4.287 4.480 0.083 0.000 0.194 523 M C 0.134 176.615 176.300 0.301 0.000 0.617 523 M CA 0.593 56.017 55.300 0.207 0.000 0.734 523 M CB -2.537 30.208 32.600 0.242 0.000 2.637 523 M HN 0.345 nan 8.290 nan 0.000 0.316 524 C N 0.086 119.510 119.300 0.207 0.000 2.906 524 C HA 0.185 4.695 4.460 0.083 0.000 0.274 524 C C 0.921 176.099 174.990 0.314 0.000 1.257 524 C CA -0.171 59.003 59.018 0.261 0.000 1.695 524 C CB -0.440 27.327 27.740 0.045 0.000 1.958 524 C HN 0.432 nan 8.230 nan 0.000 0.619 525 D N 1.628 122.156 120.400 0.214 0.000 2.411 525 D HA 0.089 4.779 4.640 0.083 0.000 0.225 525 D C 1.335 177.500 176.300 -0.225 0.000 1.156 525 D CA -0.031 53.986 54.000 0.027 0.000 0.874 525 D CB 0.694 41.521 40.800 0.045 0.000 1.034 525 D HN 0.486 nan 8.370 nan 0.000 0.502 526 K N 3.103 123.076 120.400 -0.711 0.000 2.281 526 K HA -0.173 4.197 4.320 0.083 0.000 0.203 526 K C 0.680 176.848 176.600 -0.720 0.000 1.046 526 K CA 1.038 56.507 56.287 -1.364 0.000 0.938 526 K CB -0.076 31.616 32.500 -1.346 0.000 0.737 526 K HN 0.425 nan 8.250 nan 0.000 0.458 527 H N 0.590 119.509 119.070 -0.252 0.000 2.551 527 H HA 0.161 4.767 4.556 0.083 0.000 0.266 527 H C 0.154 175.431 175.328 -0.084 0.000 0.964 527 H CA 0.382 56.347 56.048 -0.139 0.000 1.180 527 H CB 0.304 30.013 29.762 -0.089 0.000 1.408 527 H HN 0.285 nan 8.280 nan 0.000 0.563 528 N N 0.702 119.410 118.700 0.013 0.000 2.672 528 N HA 0.301 5.090 4.740 0.083 0.000 0.295 528 N C -0.729 174.811 175.510 0.051 0.000 1.924 528 N CA -0.006 53.067 53.050 0.039 0.000 0.851 528 N CB 1.491 40.010 38.487 0.053 0.000 1.281 528 N HN 0.080 nan 8.380 nan 0.000 0.494 529 A N 0.124 122.969 122.820 0.041 0.000 2.312 529 A HA 0.712 5.082 4.320 0.083 0.000 0.328 529 A C 0.167 177.818 177.584 0.111 0.000 1.158 529 A CA -0.358 51.759 52.037 0.133 0.000 0.821 529 A CB 0.802 19.928 19.000 0.209 0.000 1.170 529 A HN 0.110 nan 8.150 nan 0.000 0.490 530 S N 1.767 117.539 115.700 0.121 0.000 2.204 530 S HA 0.201 4.721 4.470 0.083 0.000 0.147 530 S C 0.950 175.596 174.600 0.077 0.000 1.711 530 S CA -0.480 57.772 58.200 0.087 0.000 1.274 530 S CB 0.723 63.965 63.200 0.069 0.000 1.257 530 S HN 0.512 nan 8.310 nan 0.000 0.404 531 V N 1.900 121.867 119.914 0.089 0.000 2.282 531 V HA -0.249 3.921 4.120 0.083 0.000 0.249 531 V C 2.221 178.306 176.094 -0.015 0.000 1.057 531 V CA 2.107 64.429 62.300 0.036 0.000 1.032 531 V CB -0.439 31.425 31.823 0.068 0.000 0.645 531 V HN 0.556 nan 8.190 nan 0.000 0.447 532 E N -0.090 120.148 120.200 0.063 0.000 2.047 532 E HA -0.201 4.199 4.350 0.083 0.000 0.191 532 E C 2.237 178.867 176.600 0.050 0.000 0.987 532 E CA 1.230 57.700 56.400 0.117 0.000 0.799 532 E CB -0.301 29.504 29.700 0.174 0.000 0.752 532 E HN 0.500 nan 8.360 nan 0.000 0.449 533 K N 0.265 120.698 120.400 0.055 0.000 2.057 533 K HA -0.097 4.273 4.320 0.083 0.000 0.207 533 K C 2.159 178.800 176.600 0.069 0.000 1.049 533 K CA 1.410 57.736 56.287 0.065 0.000 0.931 533 K CB -0.025 32.513 32.500 0.064 0.000 0.714 533 K HN -0.004 nan 8.250 nan 0.000 0.440 534 S N 0.736 116.461 115.700 0.042 0.000 2.383 534 S HA -0.114 4.406 4.470 0.083 0.000 0.227 534 S C 1.777 176.408 174.600 0.051 0.000 1.026 534 S CA 0.887 59.114 58.200 0.046 0.000 0.981 534 S CB -0.115 63.088 63.200 0.004 0.000 0.818 534 S HN 0.314 nan 8.310 nan 0.000 0.472 535 Q N 0.737 120.503 119.800 -0.057 0.000 2.084 535 Q HA -0.004 4.386 4.340 0.083 0.000 0.202 535 Q C 2.414 178.489 176.000 0.125 0.000 0.978 535 Q CA 0.948 56.726 55.803 -0.042 0.000 0.844 535 Q CB -0.802 27.576 28.738 -0.599 0.000 0.898 535 Q HN 0.420 nan 8.270 nan 0.000 0.426 536 V N 0.283 120.258 119.914 0.101 0.000 2.343 536 V HA -0.185 3.984 4.120 0.083 0.000 0.247 536 V C 2.278 178.456 176.094 0.139 0.000 1.051 536 V CA 1.935 64.316 62.300 0.136 0.000 1.036 536 V CB -1.101 30.792 31.823 0.118 0.000 0.654 536 V HN 0.435 nan 8.190 nan 0.000 0.451 537 G N -0.895 108.022 108.800 0.195 0.000 2.402 537 G HA2 -0.295 3.715 3.960 0.083 0.000 0.216 537 G HA3 -0.295 3.715 3.960 0.083 0.000 0.216 537 G C 1.536 176.666 174.900 0.384 0.000 1.162 537 G CA 0.874 46.167 45.100 0.322 0.000 0.777 537 G HN 0.454 nan 8.290 nan 0.000 0.539 538 F N 1.673 121.709 119.950 0.143 0.000 2.126 538 F HA -0.044 4.534 4.527 0.084 0.000 0.299 538 F C 2.420 178.286 175.800 0.109 0.000 1.096 538 F CA 0.972 59.038 58.000 0.109 0.000 1.255 538 F CB -0.329 38.696 39.000 0.041 0.000 0.997 538 F HN 0.121 nan 8.300 nan 0.000 0.479 539 I N -0.012 120.573 120.570 0.025 0.000 2.142 539 I HA -0.293 3.927 4.170 0.083 0.000 0.240 539 I C 2.110 178.211 176.117 -0.027 0.000 1.078 539 I CA 1.628 62.890 61.300 -0.064 0.000 1.343 539 I CB -0.624 37.406 38.000 0.050 0.000 1.046 539 I HN 0.036 nan 8.210 nan 0.000 0.405 540 D N 0.095 120.457 120.400 -0.062 0.000 2.117 540 D HA -0.181 4.508 4.640 0.083 0.000 0.197 540 D C 1.974 178.098 176.300 -0.293 0.000 0.987 540 D CA 1.763 55.608 54.000 -0.258 0.000 0.829 540 D CB -0.181 40.324 40.800 -0.493 0.000 0.961 540 D HN 0.422 nan 8.370 nan 0.000 0.460 541 Y N -0.703 119.644 120.300 0.079 0.000 2.509 541 Y HA 0.274 4.873 4.550 0.082 0.000 0.270 541 Y C 2.092 178.054 175.900 0.104 0.000 1.103 541 Y CA 0.082 58.240 58.100 0.098 0.000 1.278 541 Y CB 0.680 39.203 38.460 0.105 0.000 1.087 541 Y HN -0.092 nan 8.280 nan 0.000 0.542 542 I N -2.405 118.252 120.570 0.144 0.000 3.623 542 I HA -0.060 4.159 4.170 0.083 0.000 0.253 542 I C 1.669 177.760 176.117 -0.045 0.000 1.144 542 I CA 0.253 61.558 61.300 0.008 0.000 1.461 542 I CB -0.160 37.758 38.000 -0.136 0.000 1.575 542 I HN -0.211 nan 8.210 nan 0.000 0.445 543 V N 1.010 120.784 119.914 -0.233 0.000 2.323 543 V HA -0.241 3.929 4.120 0.083 0.000 0.244 543 V C 2.438 178.600 176.094 0.114 0.000 1.041 543 V CA 1.892 64.102 62.300 -0.149 0.000 1.025 543 V CB -0.915 30.659 31.823 -0.417 0.000 0.656 543 V HN 0.466 nan 8.190 nan 0.000 0.451 544 H N 0.929 120.005 119.070 0.011 0.000 2.326 544 H HA -0.072 4.534 4.556 0.083 0.000 0.301 544 H C -0.060 175.335 175.328 0.112 0.000 1.081 544 H CA 2.076 58.168 56.048 0.073 0.000 1.334 544 H CB -0.931 28.840 29.762 0.015 0.000 1.385 544 H HN 0.318 nan 8.280 nan 0.000 0.504 545 P HA -0.160 nan 4.420 nan 0.000 0.216 545 P C 1.958 179.323 177.300 0.109 0.000 1.153 545 P CA 0.910 64.111 63.100 0.168 0.000 0.858 545 P CB -0.173 31.639 31.700 0.186 0.000 0.789 546 L N -1.739 119.561 121.223 0.129 0.000 1.994 546 L HA -0.062 4.327 4.340 0.083 0.000 0.208 546 L C 2.148 179.005 176.870 -0.022 0.000 1.071 546 L CA 1.813 56.685 54.840 0.052 0.000 0.745 546 L CB -1.461 40.629 42.059 0.052 0.000 0.892 546 L HN -0.061 nan 8.230 nan 0.000 0.431 547 W N 0.273 121.548 121.300 -0.040 0.000 2.436 547 W HA -0.096 4.612 4.660 0.081 0.000 0.284 547 W C 2.655 179.136 176.519 -0.063 0.000 1.225 547 W CA 1.374 58.692 57.345 -0.044 0.000 1.271 547 W CB -0.070 29.315 29.460 -0.125 0.000 1.114 547 W HN 0.310 nan 8.180 nan 0.000 0.559 548 E N -0.339 119.864 120.200 0.004 0.000 2.085 548 E HA -0.219 4.181 4.350 0.083 0.000 0.194 548 E C 1.797 178.415 176.600 0.030 0.000 0.994 548 E CA 2.123 58.490 56.400 -0.055 0.000 0.801 548 E CB -0.120 29.508 29.700 -0.119 0.000 0.743 548 E HN 0.113 nan 8.360 nan 0.000 0.453 549 T N 0.662 115.240 114.554 0.040 0.000 2.770 549 T HA -0.167 4.233 4.350 0.083 0.000 0.263 549 T C 1.268 175.982 174.700 0.022 0.000 1.039 549 T CA 1.003 63.117 62.100 0.024 0.000 1.142 549 T CB -0.538 68.345 68.868 0.024 0.000 0.868 549 T HN 0.424 nan 8.240 nan 0.000 0.435 550 W N 2.249 123.471 121.300 -0.130 0.000 2.318 550 W HA -0.213 4.497 4.660 0.085 0.000 0.313 550 W C 2.555 179.038 176.519 -0.059 0.000 1.221 550 W CA 1.535 58.782 57.345 -0.163 0.000 1.266 550 W CB -0.551 28.674 29.460 -0.391 0.000 1.150 550 W HN 0.310 nan 8.180 nan 0.000 0.496 551 A N 0.674 123.565 122.820 0.119 0.000 1.940 551 A HA -0.265 4.104 4.320 0.083 0.000 0.219 551 A C 1.640 179.213 177.584 -0.019 0.000 1.176 551 A CA 2.269 54.347 52.037 0.069 0.000 0.631 551 A CB -1.072 18.011 19.000 0.139 0.000 0.814 551 A HN 0.280 nan 8.150 nan 0.000 0.446 552 D N -0.574 119.802 120.400 -0.040 0.000 2.117 552 D HA -0.122 4.568 4.640 0.083 0.000 0.197 552 D C 1.820 178.042 176.300 -0.131 0.000 0.987 552 D CA 1.193 55.152 54.000 -0.067 0.000 0.829 552 D CB -0.423 40.334 40.800 -0.072 0.000 0.961 552 D HN 0.349 nan 8.370 nan 0.000 0.460 553 L N 0.598 121.671 121.223 -0.251 0.000 2.046 553 L HA -0.123 4.266 4.340 0.083 0.000 0.208 553 L C 1.765 178.421 176.870 -0.357 0.000 1.077 553 L CA 1.304 55.935 54.840 -0.348 0.000 0.747 553 L CB -0.061 41.664 42.059 -0.556 0.000 0.896 553 L HN 0.071 nan 8.230 nan 0.000 0.432 554 V N -3.352 116.311 119.914 -0.418 0.000 3.121 554 V HA 0.194 4.363 4.120 0.083 0.000 0.344 554 V C 0.916 176.926 176.094 -0.140 0.000 1.390 554 V CA -0.686 61.426 62.300 -0.314 0.000 1.177 554 V CB -1.379 30.200 31.823 -0.407 0.000 1.163 554 V HN 0.370 nan 8.190 nan 0.000 0.484 555 H N 3.972 122.943 119.070 -0.166 0.000 3.064 555 H HA 0.149 4.755 4.556 0.083 0.000 0.329 555 H C -1.792 173.487 175.328 -0.082 0.000 1.020 555 H CA -0.139 55.848 56.048 -0.102 0.000 1.402 555 H CB 1.962 31.673 29.762 -0.086 0.000 1.379 555 H HN 0.344 nan 8.280 nan 0.000 0.594 556 P HA 0.098 nan 4.420 nan 0.000 0.259 556 P C 0.125 177.267 177.300 -0.263 0.000 1.530 556 P CA -0.182 62.501 63.100 -0.694 0.000 1.022 556 P CB 0.314 31.570 31.700 -0.739 0.000 1.514 557 D N 1.492 121.789 120.400 -0.171 0.000 2.149 557 D HA -0.117 4.572 4.640 0.083 0.000 0.198 557 D C 1.631 177.888 176.300 -0.073 0.000 0.990 557 D CA 1.444 55.383 54.000 -0.101 0.000 0.839 557 D CB -0.379 40.382 40.800 -0.065 0.000 0.948 557 D HN 0.237 nan 8.370 nan 0.000 0.460 558 A N 0.093 122.893 122.820 -0.033 0.000 2.460 558 A HA 0.096 4.466 4.320 0.083 0.000 0.258 558 A C 1.726 179.287 177.584 -0.038 0.000 1.300 558 A CA -0.089 51.946 52.037 -0.004 0.000 0.913 558 A CB 0.129 19.261 19.000 0.219 0.000 1.031 558 A HN -0.053 nan 8.150 nan 0.000 0.512 559 Q N 1.036 120.804 119.800 -0.053 0.000 2.124 559 Q HA -0.174 4.216 4.340 0.083 0.000 0.202 559 Q C 0.957 176.927 176.000 -0.051 0.000 0.977 559 Q CA 2.274 58.057 55.803 -0.033 0.000 0.850 559 Q CB -0.164 28.551 28.738 -0.039 0.000 0.901 559 Q HN 0.611 nan 8.270 nan 0.000 0.429 560 D N -0.552 119.800 120.400 -0.080 0.000 2.224 560 D HA -0.080 4.610 4.640 0.083 0.000 0.205 560 D C 1.805 178.033 176.300 -0.120 0.000 0.965 560 D CA 0.837 54.791 54.000 -0.077 0.000 0.852 560 D CB 0.000 40.760 40.800 -0.067 0.000 0.947 560 D HN 0.381 nan 8.370 nan 0.000 0.494 561 I N 0.312 120.746 120.570 -0.226 0.000 2.202 561 I HA -0.222 3.997 4.170 0.083 0.000 0.242 561 I C 2.303 178.260 176.117 -0.267 0.000 1.091 561 I CA 0.429 61.506 61.300 -0.371 0.000 1.368 561 I CB -0.080 37.487 38.000 -0.720 0.000 1.058 561 I HN -0.024 nan 8.210 nan 0.000 0.410 562 L N 0.933 122.059 121.223 -0.162 0.000 2.046 562 L HA -0.251 4.139 4.340 0.083 0.000 0.208 562 L C 1.973 178.833 176.870 -0.017 0.000 1.077 562 L CA 1.990 56.782 54.840 -0.079 0.000 0.747 562 L CB -0.833 41.218 42.059 -0.012 0.000 0.896 562 L HN 0.195 nan 8.230 nan 0.000 0.432 563 D N -1.296 119.096 120.400 -0.012 0.000 2.104 563 D HA -0.177 4.512 4.640 0.083 0.000 0.194 563 D C 2.067 178.380 176.300 0.021 0.000 0.994 563 D CA 1.907 55.917 54.000 0.017 0.000 0.830 563 D CB -0.334 40.472 40.800 0.010 0.000 0.959 563 D HN 0.338 nan 8.370 nan 0.000 0.452 564 T N 1.205 115.755 114.554 -0.006 0.000 2.746 564 T HA -0.135 4.264 4.350 0.083 0.000 0.267 564 T C 1.919 176.635 174.700 0.025 0.000 1.039 564 T CA 0.519 62.628 62.100 0.016 0.000 1.142 564 T CB -0.371 68.506 68.868 0.015 0.000 0.866 564 T HN 0.030 nan 8.240 nan 0.000 0.444 565 L N 1.554 122.760 121.223 -0.028 0.000 2.013 565 L HA -0.123 4.267 4.340 0.083 0.000 0.212 565 L C 2.257 179.184 176.870 0.094 0.000 1.073 565 L CA 1.857 56.687 54.840 -0.017 0.000 0.753 565 L CB -0.672 41.340 42.059 -0.078 0.000 0.890 565 L HN 0.285 nan 8.230 nan 0.000 0.432 566 E N -0.809 119.457 120.200 0.109 0.000 2.072 566 E HA -0.205 4.195 4.350 0.083 0.000 0.191 566 E C 1.816 178.487 176.600 0.118 0.000 0.985 566 E CA 1.195 57.666 56.400 0.118 0.000 0.801 566 E CB -0.166 29.601 29.700 0.111 0.000 0.750 566 E HN 0.551 nan 8.360 nan 0.000 0.452 567 D N 0.674 121.140 120.400 0.110 0.000 2.097 567 D HA -0.132 4.558 4.640 0.083 0.000 0.195 567 D C 1.646 178.063 176.300 0.196 0.000 0.989 567 D CA 0.852 54.928 54.000 0.126 0.000 0.827 567 D CB -0.351 40.505 40.800 0.095 0.000 0.966 567 D HN 0.076 nan 8.370 nan 0.000 0.456 568 N N 0.579 119.414 118.700 0.224 0.000 2.166 568 N HA -0.129 4.661 4.740 0.083 0.000 0.186 568 N C 1.746 177.550 175.510 0.490 0.000 1.019 568 N CA 0.422 53.698 53.050 0.376 0.000 0.856 568 N CB -0.227 38.537 38.487 0.462 0.000 0.993 568 N HN 0.210 nan 8.380 nan 0.000 0.426 569 R N 1.288 122.003 120.500 0.357 0.000 2.081 569 R HA -0.092 4.298 4.340 0.083 0.000 0.235 569 R C 0.985 177.444 176.300 0.265 0.000 1.131 569 R CA 1.139 57.431 56.100 0.321 0.000 0.960 569 R CB 0.122 30.529 30.300 0.178 0.000 0.856 569 R HN 0.108 nan 8.270 nan 0.000 0.436 570 E N -0.343 119.979 120.200 0.204 0.000 2.106 570 E HA -0.206 4.193 4.350 0.083 0.000 0.192 570 E C 1.474 178.161 176.600 0.146 0.000 0.984 570 E CA 0.921 57.405 56.400 0.141 0.000 0.806 570 E CB -0.628 29.138 29.700 0.109 0.000 0.750 570 E HN 0.460 nan 8.360 nan 0.000 0.458 571 W N 0.613 121.940 121.300 0.044 0.000 2.355 571 W HA -0.236 4.473 4.660 0.082 0.000 0.309 571 W C 1.915 178.389 176.519 -0.075 0.000 1.206 571 W CA 1.525 58.843 57.345 -0.045 0.000 1.284 571 W CB -0.527 28.862 29.460 -0.118 0.000 1.145 571 W HN 0.042 nan 8.180 nan 0.000 0.502 572 Y N 0.495 120.904 120.300 0.182 0.000 2.200 572 Y HA -0.278 4.322 4.550 0.083 0.000 0.290 572 Y C 2.684 178.511 175.900 -0.122 0.000 1.137 572 Y CA 2.212 60.303 58.100 -0.015 0.000 1.163 572 Y CB -1.303 37.257 38.460 0.167 0.000 0.988 572 Y HN 0.023 nan 8.280 nan 0.000 0.518 573 Q N 0.605 120.471 119.800 0.110 0.000 2.077 573 Q HA -0.208 4.181 4.340 0.083 0.000 0.206 573 Q C 2.302 178.258 176.000 -0.074 0.000 0.989 573 Q CA 2.466 58.286 55.803 0.028 0.000 0.853 573 Q CB -0.612 28.151 28.738 0.040 0.000 0.907 573 Q HN 0.427 nan 8.270 nan 0.000 0.418 574 S N -1.810 113.791 115.700 -0.165 0.000 2.555 574 S HA -0.049 4.470 4.470 0.083 0.000 0.230 574 S C 1.332 175.736 174.600 -0.327 0.000 0.978 574 S CA 0.993 59.057 58.200 -0.226 0.000 0.934 574 S CB -0.398 62.654 63.200 -0.246 0.000 0.766 574 S HN 0.508 nan 8.310 nan 0.000 0.533 575 T N -0.885 113.416 114.554 -0.421 0.000 3.182 575 T HA 0.463 4.863 4.350 0.083 0.000 0.277 575 T C 0.254 174.842 174.700 -0.187 0.000 1.013 575 T CA -0.578 61.281 62.100 -0.401 0.000 0.900 575 T CB -0.583 67.842 68.868 -0.738 0.000 1.098 575 T HN 0.354 nan 8.240 nan 0.000 0.543 576 I N 3.558 124.063 120.570 -0.109 0.000 2.517 576 I HA 0.243 4.463 4.170 0.083 0.000 0.285 576 I C -2.090 174.003 176.117 -0.041 0.000 1.106 576 I CA -2.247 59.031 61.300 -0.037 0.000 1.402 576 I CB 0.505 38.501 38.000 -0.006 0.000 1.399 576 I HN 0.027 nan 8.210 nan 0.000 0.535 577 P HA 0.076 nan 4.420 nan 0.000 0.268 577 P C -0.522 176.771 177.300 -0.011 0.000 1.205 577 P CA -0.290 62.797 63.100 -0.020 0.000 0.771 577 P CB 0.508 32.203 31.700 -0.007 0.000 0.858 578 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 578 Q HA 0.000 4.390 4.340 0.083 0.000 0.214 578 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 578 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481