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 2g2f_1_B DATA FIRST_RESID 234 DATA SEQUENCE KWEMERTDIT MKHKLXXXXX GEVYEGVWKK YSLTVAVKTL KEDTMEVEEF DATA SEQUENCE LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL LDYLRECNRQ DATA SEQUENCE EVNAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHLVKVADFG DATA SEQUENCE LSRLMTGDTY TAPAGAKFPI KWTAPESLAY NKFSIKSDVW AFGVLLWEIA DATA SEQUENCE TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR ACWQWNPSDR DATA SEQUENCE PSFAEIHQAF ETMFQESSI 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 234 K HA 0.000 nan 4.320 nan 0.000 0.191 234 K C 0.000 176.491 176.600 -0.182 0.000 0.988 234 K CA 0.000 56.191 56.287 -0.161 0.000 0.838 234 K CB 0.000 32.298 32.500 -0.337 0.000 1.064 235 W N 3.348 124.654 121.300 0.011 0.000 2.333 235 W HA -0.049 4.611 4.660 -0.000 0.000 0.316 235 W C 0.928 177.446 176.519 -0.001 0.000 1.215 235 W CA 0.794 58.139 57.345 0.001 0.000 1.278 235 W CB -0.251 29.197 29.460 -0.020 0.000 1.154 235 W HN 0.157 nan 8.180 nan 0.000 0.486 236 E N 1.166 121.494 120.200 0.214 0.000 2.760 236 E HA -0.119 4.231 4.350 -0.000 0.000 0.268 236 E C 0.164 176.821 176.600 0.096 0.000 0.935 236 E CA 0.591 57.060 56.400 0.116 0.000 0.960 236 E CB 0.224 29.967 29.700 0.071 0.000 0.931 236 E HN 0.126 nan 8.360 nan 0.000 0.483 237 M N 2.532 122.179 119.600 0.077 0.000 2.803 237 M HA 0.381 4.861 4.480 -0.000 0.000 0.283 237 M C -0.517 175.820 176.300 0.061 0.000 1.149 237 M CA -0.791 54.560 55.300 0.084 0.000 0.852 237 M CB 1.447 34.087 32.600 0.066 0.000 1.731 237 M HN 0.504 nan 8.290 nan 0.000 0.483 238 E N 0.797 121.042 120.200 0.075 0.000 2.272 238 E HA 0.286 4.636 4.350 -0.000 0.000 0.269 238 E C -0.390 176.235 176.600 0.042 0.000 0.877 238 E CA -0.568 55.863 56.400 0.052 0.000 0.755 238 E CB 1.496 31.242 29.700 0.077 0.000 1.192 238 E HN 0.574 nan 8.360 nan 0.000 0.422 239 R N 2.980 123.472 120.500 -0.012 0.000 2.391 239 R HA 0.070 4.410 4.340 -0.000 0.000 0.225 239 R C 0.127 176.456 176.300 0.049 0.000 1.079 239 R CA 0.266 56.360 56.100 -0.010 0.000 1.147 239 R CB -0.222 29.978 30.300 -0.167 0.000 1.103 239 R HN 0.335 nan 8.270 nan 0.000 0.499 240 T N 0.817 115.415 114.554 0.072 0.000 3.033 240 T HA -0.005 4.345 4.350 -0.000 0.000 0.248 240 T C 0.933 175.713 174.700 0.134 0.000 1.040 240 T CA 0.728 62.879 62.100 0.085 0.000 1.133 240 T CB 0.124 69.037 68.868 0.075 0.000 0.895 240 T HN 0.295 nan 8.240 nan 0.000 0.465 241 D N 1.112 121.633 120.400 0.201 0.000 2.144 241 D HA -0.002 4.638 4.640 -0.000 0.000 0.200 241 D C 0.601 177.107 176.300 0.344 0.000 0.978 241 D CA 0.617 54.823 54.000 0.344 0.000 0.833 241 D CB -0.151 41.028 40.800 0.632 0.000 0.961 241 D HN 0.292 nan 8.370 nan 0.000 0.470 242 I N 0.677 121.358 120.570 0.185 0.000 2.581 242 I HA 0.081 4.251 4.170 -0.000 0.000 0.288 242 I C 0.312 176.490 176.117 0.103 0.000 1.047 242 I CA 0.289 61.655 61.300 0.110 0.000 1.374 242 I CB 1.410 39.433 38.000 0.037 0.000 1.423 242 I HN -0.307 nan 8.210 nan 0.000 0.549 243 T N 6.521 121.118 114.554 0.071 0.000 2.985 243 T HA 0.380 4.730 4.350 -0.000 0.000 0.315 243 T C -0.170 174.524 174.700 -0.010 0.000 1.001 243 T CA -0.698 61.423 62.100 0.036 0.000 1.016 243 T CB 0.594 69.489 68.868 0.045 0.000 0.993 243 T HN 0.233 nan 8.240 nan 0.000 0.454 244 M N 2.980 122.543 119.600 -0.060 0.000 2.252 244 M HA 0.269 4.749 4.480 -0.000 0.000 0.329 244 M C 0.941 177.198 176.300 -0.073 0.000 1.101 244 M CA 0.726 55.944 55.300 -0.138 0.000 1.117 244 M CB 0.028 32.412 32.600 -0.360 0.000 1.563 244 M HN 0.610 nan 8.290 nan 0.000 0.445 245 K N -0.111 120.283 120.400 -0.010 0.000 2.658 245 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 245 K C -0.304 176.410 176.600 0.190 0.000 1.563 245 K CA -0.017 56.302 56.287 0.054 0.000 1.129 245 K CB 0.831 33.344 32.500 0.022 0.000 1.507 245 K HN 0.660 nan 8.250 nan 0.000 0.581 246 H N 0.541 119.664 119.070 0.089 0.000 3.046 246 H HA 0.347 4.903 4.556 -0.000 0.000 0.361 246 H C -1.858 173.604 175.328 0.222 0.000 1.235 246 H CA -0.829 55.292 56.048 0.123 0.000 1.146 246 H CB 1.919 31.708 29.762 0.044 0.000 1.859 246 H HN -0.173 nan 8.280 nan 0.000 0.548 247 K N 3.895 124.228 120.400 -0.111 0.000 2.213 247 K HA 0.535 4.855 4.320 -0.000 0.000 0.270 247 K C -1.111 175.375 176.600 -0.189 0.000 1.002 247 K CA -0.401 55.741 56.287 -0.243 0.000 0.868 247 K CB 0.594 32.851 32.500 -0.405 0.000 1.093 247 K HN 0.470 nan 8.250 nan 0.000 0.454 255 E N -0.770 119.385 120.200 -0.074 0.000 2.338 255 E HA 0.576 4.926 4.350 -0.000 0.000 0.272 255 E C -0.334 176.156 176.600 -0.184 0.000 1.029 255 E CA -0.416 55.888 56.400 -0.161 0.000 0.872 255 E CB 1.402 30.977 29.700 -0.208 0.000 1.015 255 E HN 1.194 nan 8.360 nan 0.000 0.417 256 V N 2.662 122.428 119.914 -0.247 0.000 2.459 256 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 256 V C -0.992 174.934 176.094 -0.279 0.000 1.029 256 V CA -0.713 61.479 62.300 -0.180 0.000 0.874 256 V CB 0.508 32.276 31.823 -0.092 0.000 0.985 256 V HN 0.808 nan 8.190 nan 0.000 0.438 257 Y N 1.575 121.831 120.300 -0.073 0.000 2.468 257 Y HA 0.462 5.012 4.550 -0.000 0.000 0.342 257 Y C 0.445 176.323 175.900 -0.036 0.000 1.021 257 Y CA -0.629 57.433 58.100 -0.064 0.000 1.079 257 Y CB 1.911 40.305 38.460 -0.111 0.000 1.226 257 Y HN 0.540 nan 8.280 nan 0.000 0.460 258 E N 2.318 122.622 120.200 0.173 0.000 2.035 258 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 258 E C -0.528 176.055 176.600 -0.029 0.000 0.953 258 E CA -0.174 56.247 56.400 0.035 0.000 0.777 258 E CB 0.630 30.324 29.700 -0.010 0.000 1.104 258 E HN 0.947 nan 8.360 nan 0.000 0.408 259 G N 2.178 110.946 108.800 -0.052 0.000 2.990 259 G HA2 0.608 4.568 3.960 -0.000 0.000 0.208 259 G HA3 0.608 4.568 3.960 -0.000 0.000 0.208 259 G C -0.801 174.061 174.900 -0.063 0.000 1.334 259 G CA -0.325 44.745 45.100 -0.051 0.000 1.024 259 G HN 0.344 nan 8.290 nan 0.000 0.574 260 V N -0.946 118.970 119.914 0.004 0.000 3.012 260 V HA 0.429 4.549 4.120 -0.000 0.000 0.307 260 V C -1.627 174.580 176.094 0.187 0.000 1.166 260 V CA -0.763 61.577 62.300 0.066 0.000 0.974 260 V CB 2.475 34.324 31.823 0.042 0.000 1.040 260 V HN 0.685 nan 8.190 nan 0.000 0.428 261 W N 3.393 124.713 121.300 0.033 0.000 2.335 261 W HA 0.514 5.174 4.660 -0.000 0.000 0.307 261 W C 0.932 177.499 176.519 0.080 0.000 1.117 261 W CA -1.315 56.071 57.345 0.068 0.000 1.228 261 W CB 1.392 30.900 29.460 0.079 0.000 1.240 261 W HN 0.683 nan 8.180 nan 0.000 0.468 262 K N 3.184 123.783 120.400 0.331 0.000 1.985 262 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 262 K C 0.580 177.175 176.600 -0.009 0.000 1.047 262 K CA 1.372 57.735 56.287 0.127 0.000 0.932 262 K CB -0.120 32.449 32.500 0.114 0.000 0.716 262 K HN 0.220 nan 8.250 nan 0.000 0.439 263 K N 0.631 120.953 120.400 -0.130 0.000 2.448 263 K HA -0.071 4.249 4.320 -0.000 0.000 0.278 263 K C -0.447 175.973 176.600 -0.301 0.000 1.009 263 K CA 0.375 56.472 56.287 -0.317 0.000 0.995 263 K CB 0.124 32.410 32.500 -0.357 0.000 0.917 263 K HN 0.190 nan 8.250 nan 0.000 0.481 264 Y N -0.539 119.516 120.300 -0.407 0.000 4.897 264 Y HA -0.359 4.191 4.550 -0.000 0.000 0.263 264 Y C 0.653 176.459 175.900 -0.157 0.000 0.945 264 Y CA 0.988 58.900 58.100 -0.314 0.000 1.858 264 Y CB -2.622 35.555 38.460 -0.472 0.000 1.296 264 Y HN 0.867 nan 8.280 nan 0.000 0.490 265 S N -0.918 114.793 115.700 0.019 0.000 3.292 265 S HA -0.210 4.260 4.470 -0.000 0.000 0.360 265 S C -0.373 174.290 174.600 0.106 0.000 0.930 265 S CA 0.917 59.154 58.200 0.060 0.000 1.317 265 S CB -1.464 61.748 63.200 0.019 0.000 0.920 265 S HN 0.647 nan 8.310 nan 0.000 0.540 266 L N 1.678 123.011 121.223 0.183 0.000 2.386 266 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 266 L C 0.240 177.229 176.870 0.199 0.000 0.993 266 L CA -0.630 54.327 54.840 0.195 0.000 0.819 266 L CB 2.111 44.318 42.059 0.247 0.000 1.294 266 L HN 0.520 nan 8.230 nan 0.000 0.414 267 T N 3.603 118.229 114.554 0.120 0.000 2.884 267 T HA 0.457 4.806 4.350 -0.000 0.000 0.298 267 T C -0.148 174.601 174.700 0.082 0.000 0.998 267 T CA -0.355 61.763 62.100 0.030 0.000 1.124 267 T CB 1.224 70.043 68.868 -0.083 0.000 0.931 267 T HN 0.473 nan 8.240 nan 0.000 0.531 268 V N -1.038 118.886 119.914 0.016 0.000 3.181 268 V HA 1.004 5.124 4.120 -0.000 0.000 0.308 268 V C -0.873 175.265 176.094 0.074 0.000 1.214 268 V CA -1.668 60.684 62.300 0.086 0.000 1.053 268 V CB 1.656 33.498 31.823 0.031 0.000 1.069 268 V HN 1.060 nan 8.190 nan 0.000 0.441 269 A N 1.011 123.924 122.820 0.155 0.000 2.318 269 A HA 0.875 5.195 4.320 -0.000 0.000 0.324 269 A C -0.781 176.835 177.584 0.053 0.000 1.170 269 A CA -0.668 51.466 52.037 0.162 0.000 0.810 269 A CB 1.543 20.685 19.000 0.236 0.000 1.198 269 A HN 1.509 nan 8.150 nan 0.000 0.484 270 V N 3.393 123.321 119.914 0.023 0.000 2.380 270 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 270 V C 0.157 176.231 176.094 -0.032 0.000 1.015 270 V CA -0.649 61.627 62.300 -0.042 0.000 0.834 270 V CB 1.230 32.958 31.823 -0.159 0.000 1.009 270 V HN 0.950 nan 8.190 nan 0.000 0.428 271 K N 2.850 123.265 120.400 0.024 0.000 2.218 271 K HA 0.624 4.944 4.320 -0.000 0.000 0.276 271 K C -0.428 176.260 176.600 0.146 0.000 1.022 271 K CA -0.071 56.265 56.287 0.081 0.000 0.946 271 K CB 0.994 33.575 32.500 0.134 0.000 1.000 271 K HN 0.729 nan 8.250 nan 0.000 0.468 272 T N 3.449 118.068 114.554 0.108 0.000 2.912 272 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 272 T C -1.485 173.189 174.700 -0.044 0.000 1.052 272 T CA -0.733 61.421 62.100 0.089 0.000 0.996 272 T CB 1.284 70.169 68.868 0.027 0.000 1.070 272 T HN 0.403 nan 8.240 nan 0.000 0.465 273 L N 2.682 123.737 121.223 -0.280 0.000 2.317 273 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 273 L C 0.133 176.844 176.870 -0.265 0.000 1.024 273 L CA -0.470 54.110 54.840 -0.433 0.000 0.810 273 L CB 0.963 42.416 42.059 -1.010 0.000 1.240 273 L HN 0.523 nan 8.230 nan 0.000 0.427 274 K N 2.561 122.848 120.400 -0.188 0.000 2.188 274 K HA 0.046 4.366 4.320 -0.000 0.000 0.246 274 K C 0.755 177.228 176.600 -0.212 0.000 1.026 274 K CA 0.091 56.291 56.287 -0.144 0.000 0.871 274 K CB 0.466 32.907 32.500 -0.099 0.000 1.042 274 K HN 0.648 nan 8.250 nan 0.000 0.509 275 E N 0.700 120.798 120.200 -0.171 0.000 2.046 275 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 275 E C -0.324 176.168 176.600 -0.181 0.000 0.982 275 E CA 0.917 57.194 56.400 -0.205 0.000 0.800 275 E CB 0.134 29.751 29.700 -0.139 0.000 0.756 275 E HN 0.409 nan 8.360 nan 0.000 0.449 276 D N 1.094 121.421 120.400 -0.122 0.000 2.249 276 D HA 0.241 4.881 4.640 -0.000 0.000 0.246 276 D C -0.517 175.731 176.300 -0.088 0.000 1.114 276 D CA 0.308 54.252 54.000 -0.093 0.000 0.854 276 D CB 1.514 42.276 40.800 -0.063 0.000 1.132 276 D HN 0.034 nan 8.370 nan 0.000 0.461 277 T N -0.920 113.588 114.554 -0.076 0.000 2.843 277 T HA 0.166 4.516 4.350 -0.000 0.000 0.337 277 T C 0.118 174.800 174.700 -0.030 0.000 1.754 277 T CA -0.803 61.263 62.100 -0.056 0.000 1.052 277 T CB 0.600 69.422 68.868 -0.077 0.000 1.588 277 T HN 0.094 nan 8.240 nan 0.000 0.493 278 M N 0.627 120.222 119.600 -0.009 0.000 2.404 278 M HA 0.240 4.720 4.480 -0.000 0.000 0.271 278 M C 0.656 176.974 176.300 0.031 0.000 1.128 278 M CA 0.253 55.559 55.300 0.009 0.000 0.982 278 M CB -0.517 32.087 32.600 0.006 0.000 1.445 278 M HN 0.776 nan 8.290 nan 0.000 0.495 279 E N -0.138 120.085 120.200 0.038 0.000 2.481 279 E HA 0.067 4.417 4.350 -0.000 0.000 0.198 279 E C 1.776 178.458 176.600 0.138 0.000 1.027 279 E CA -0.076 56.372 56.400 0.082 0.000 0.900 279 E CB 0.490 30.240 29.700 0.083 0.000 0.993 279 E HN 0.123 nan 8.360 nan 0.000 0.482 280 V N 1.651 121.632 119.914 0.111 0.000 2.324 280 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 280 V C 2.372 178.617 176.094 0.252 0.000 1.060 280 V CA 2.298 64.715 62.300 0.195 0.000 1.042 280 V CB -0.377 31.533 31.823 0.146 0.000 0.650 280 V HN 0.355 nan 8.190 nan 0.000 0.450 281 E N -0.045 120.251 120.200 0.159 0.000 2.046 281 E HA -0.224 4.126 4.350 -0.000 0.000 0.190 281 E C 2.231 178.900 176.600 0.116 0.000 0.982 281 E CA 1.344 57.817 56.400 0.122 0.000 0.800 281 E CB -0.037 29.708 29.700 0.074 0.000 0.756 281 E HN 0.728 nan 8.360 nan 0.000 0.449 282 E N -0.119 120.152 120.200 0.119 0.000 2.077 282 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 282 E C 1.852 178.528 176.600 0.126 0.000 0.989 282 E CA 1.037 57.492 56.400 0.092 0.000 0.800 282 E CB -0.239 29.511 29.700 0.084 0.000 0.746 282 E HN 0.257 nan 8.360 nan 0.000 0.452 283 F N 1.254 121.240 119.950 0.061 0.000 2.095 283 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 283 F C 2.078 177.905 175.800 0.045 0.000 1.104 283 F CA 1.154 59.202 58.000 0.080 0.000 1.232 283 F CB -0.205 38.883 39.000 0.147 0.000 0.987 283 F HN -0.032 nan 8.300 nan 0.000 0.475 284 L N 0.799 122.134 121.223 0.187 0.000 2.046 284 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 284 L C 2.521 179.339 176.870 -0.086 0.000 1.077 284 L CA 1.906 56.753 54.840 0.011 0.000 0.747 284 L CB -0.821 41.272 42.059 0.057 0.000 0.896 284 L HN 0.143 nan 8.230 nan 0.000 0.432 285 K N -0.637 119.736 120.400 -0.045 0.000 2.097 285 K HA -0.245 4.075 4.320 -0.000 0.000 0.205 285 K C 2.098 178.627 176.600 -0.119 0.000 1.050 285 K CA 1.567 57.812 56.287 -0.070 0.000 0.938 285 K CB -0.094 32.381 32.500 -0.041 0.000 0.718 285 K HN 0.434 nan 8.250 nan 0.000 0.442 286 E N -0.053 120.058 120.200 -0.148 0.000 2.077 286 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 286 E C 1.683 178.146 176.600 -0.229 0.000 0.989 286 E CA 1.128 57.418 56.400 -0.184 0.000 0.800 286 E CB -0.083 29.502 29.700 -0.192 0.000 0.746 286 E HN 0.419 nan 8.360 nan 0.000 0.452 287 A N 1.010 123.649 122.820 -0.301 0.000 1.929 287 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 287 A C 2.343 179.758 177.584 -0.281 0.000 1.176 287 A CA 1.345 53.186 52.037 -0.326 0.000 0.628 287 A CB -0.524 18.254 19.000 -0.370 0.000 0.816 287 A HN 0.383 nan 8.150 nan 0.000 0.444 288 A N -0.592 122.106 122.820 -0.204 0.000 2.070 288 A HA 0.081 4.401 4.320 -0.000 0.000 0.220 288 A C 2.113 179.618 177.584 -0.131 0.000 1.159 288 A CA 1.687 53.630 52.037 -0.157 0.000 0.656 288 A CB -0.545 18.396 19.000 -0.098 0.000 0.800 288 A HN 0.325 nan 8.150 nan 0.000 0.453 289 V N -0.418 119.424 119.914 -0.120 0.000 2.300 289 V HA -0.236 3.884 4.120 -0.000 0.000 0.241 289 V C 2.504 178.531 176.094 -0.112 0.000 1.034 289 V CA 1.890 64.167 62.300 -0.039 0.000 1.021 289 V CB -0.697 31.131 31.823 0.010 0.000 0.662 289 V HN 0.571 nan 8.190 nan 0.000 0.458 290 M N -0.062 119.422 119.600 -0.193 0.000 2.192 290 M HA -0.288 4.192 4.480 -0.000 0.000 0.256 290 M C 1.877 177.971 176.300 -0.344 0.000 1.076 290 M CA 1.871 57.020 55.300 -0.253 0.000 1.075 290 M CB -0.637 31.788 32.600 -0.292 0.000 1.368 290 M HN 0.275 nan 8.290 nan 0.000 0.406 291 K N -0.180 119.956 120.400 -0.439 0.000 2.525 291 K HA -0.052 4.268 4.320 -0.000 0.000 0.192 291 K C 1.265 177.796 176.600 -0.115 0.000 1.029 291 K CA 0.623 56.591 56.287 -0.532 0.000 1.029 291 K CB 0.042 32.162 32.500 -0.633 0.000 0.814 291 K HN 0.516 nan 8.250 nan 0.000 0.503 292 E N 0.566 120.723 120.200 -0.073 0.000 2.256 292 E HA 0.025 4.375 4.350 -0.000 0.000 0.198 292 E C 0.361 176.972 176.600 0.018 0.000 0.908 292 E CA -0.085 56.329 56.400 0.023 0.000 0.915 292 E CB 0.195 29.939 29.700 0.073 0.000 0.890 292 E HN 0.178 nan 8.360 nan 0.000 0.484 293 I N -0.264 120.268 120.570 -0.063 0.000 2.581 293 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 293 I C -0.284 175.852 176.117 0.033 0.000 1.047 293 I CA -0.328 60.953 61.300 -0.032 0.000 1.374 293 I CB 0.729 38.601 38.000 -0.213 0.000 1.423 293 I HN -0.240 nan 8.210 nan 0.000 0.549 294 K N 4.096 124.546 120.400 0.083 0.000 2.616 294 K HA 0.366 4.686 4.320 -0.000 0.000 0.255 294 K C -1.866 174.611 176.600 -0.206 0.000 0.995 294 K CA -0.590 55.684 56.287 -0.023 0.000 0.860 294 K CB 0.713 33.221 32.500 0.012 0.000 1.264 294 K HN 0.969 nan 8.250 nan 0.000 0.451 295 H N 5.153 124.035 119.070 -0.313 0.000 3.085 295 H HA 0.211 4.766 4.556 -0.000 0.000 0.356 295 H C -2.318 172.866 175.328 -0.239 0.000 1.178 295 H CA -1.365 54.421 56.048 -0.436 0.000 1.214 295 H CB 2.454 31.830 29.762 -0.643 0.000 1.881 295 H HN 0.371 nan 8.280 nan 0.000 0.538 296 P HA -0.118 nan 4.420 nan 0.000 0.218 296 P C -0.013 177.276 177.300 -0.018 0.000 1.146 296 P CA 1.268 64.246 63.100 -0.204 0.000 0.813 296 P CB 0.397 31.931 31.700 -0.276 0.000 0.778 297 N N -0.929 117.914 118.700 0.239 0.000 2.273 297 N HA 0.236 4.976 4.740 -0.000 0.000 0.231 297 N C -0.157 175.360 175.510 0.011 0.000 1.134 297 N CA -0.116 52.995 53.050 0.103 0.000 0.856 297 N CB 0.192 38.719 38.487 0.067 0.000 1.068 297 N HN 0.123 nan 8.380 nan 0.000 0.510 298 L N 1.100 122.340 121.223 0.028 0.000 2.349 298 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 298 L C -0.231 176.627 176.870 -0.020 0.000 0.996 298 L CA -1.102 53.722 54.840 -0.026 0.000 0.825 298 L CB 2.153 44.191 42.059 -0.035 0.000 1.243 298 L HN -0.131 nan 8.230 nan 0.000 0.412 299 V N 3.186 123.085 119.914 -0.025 0.000 2.726 299 V HA -0.161 3.959 4.120 -0.000 0.000 0.304 299 V C 0.549 176.631 176.094 -0.019 0.000 1.115 299 V CA 0.543 62.830 62.300 -0.022 0.000 1.264 299 V CB 0.501 32.312 31.823 -0.021 0.000 0.867 299 V HN 0.791 nan 8.190 nan 0.000 0.498 300 Q N 3.119 122.917 119.800 -0.004 0.000 2.259 300 Q HA 0.433 4.773 4.340 -0.000 0.000 0.249 300 Q C -0.667 175.340 176.000 0.012 0.000 0.914 300 Q CA -0.895 54.915 55.803 0.012 0.000 0.904 300 Q CB 1.442 30.204 28.738 0.040 0.000 1.213 300 Q HN 0.657 nan 8.270 nan 0.000 0.428 301 L N 4.611 125.830 121.223 -0.008 0.000 2.292 301 L HA 0.212 4.552 4.340 -0.000 0.000 0.284 301 L C -0.399 176.571 176.870 0.166 0.000 1.065 301 L CA 0.476 55.282 54.840 -0.057 0.000 0.806 301 L CB 0.790 42.645 42.059 -0.341 0.000 1.175 301 L HN 0.888 nan 8.230 nan 0.000 0.431 302 L N 3.807 125.120 121.223 0.150 0.000 2.356 302 L HA 0.538 4.878 4.340 -0.000 0.000 0.193 302 L C 0.969 178.023 176.870 0.307 0.000 1.087 302 L CA 0.485 55.460 54.840 0.225 0.000 0.817 302 L CB -0.136 41.930 42.059 0.011 0.000 1.035 302 L HN 0.781 nan 8.230 nan 0.000 0.482 303 G N -0.548 108.322 108.800 0.115 0.000 2.649 303 G HA2 0.541 4.500 3.960 -0.000 0.000 0.290 303 G HA3 0.541 4.500 3.960 -0.000 0.000 0.290 303 G C -1.832 173.109 174.900 0.067 0.000 1.426 303 G CA -0.152 45.040 45.100 0.152 0.000 0.794 303 G HN -0.076 nan 8.290 nan 0.000 0.483 304 V N -3.540 116.432 119.914 0.096 0.000 2.888 304 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 304 V C -0.674 175.455 176.094 0.058 0.000 1.114 304 V CA -1.110 61.225 62.300 0.058 0.000 0.940 304 V CB 1.309 33.127 31.823 -0.008 0.000 1.021 304 V HN 0.997 nan 8.190 nan 0.000 0.426 305 C N 3.444 122.793 119.300 0.082 0.000 2.301 305 C HA 0.724 5.183 4.460 -0.000 0.000 0.313 305 C C 0.994 175.976 174.990 -0.013 0.000 1.121 305 C CA 0.282 59.312 59.018 0.021 0.000 1.507 305 C CB -0.304 27.400 27.740 -0.061 0.000 1.975 305 C HN 1.080 nan 8.230 nan 0.000 0.425 306 T N -1.230 113.229 114.554 -0.158 0.000 3.633 306 T HA 0.306 4.656 4.350 -0.000 0.000 0.278 306 T C 0.570 175.001 174.700 -0.449 0.000 0.991 306 T CA -0.424 61.336 62.100 -0.567 0.000 1.036 306 T CB -0.146 68.395 68.868 -0.545 0.000 1.148 306 T HN 0.644 nan 8.240 nan 0.000 0.501 307 R N 0.457 120.891 120.500 -0.111 0.000 2.568 307 R HA 0.260 4.600 4.340 -0.000 0.000 0.254 307 R C -0.340 176.046 176.300 0.143 0.000 0.925 307 R CA -0.013 56.093 56.100 0.011 0.000 1.025 307 R CB 1.118 31.418 30.300 0.000 0.000 1.428 307 R HN 0.379 nan 8.270 nan 0.000 0.573 308 E N 1.587 121.907 120.200 0.199 0.000 2.621 308 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 308 E C -2.714 173.990 176.600 0.173 0.000 1.033 308 E CA -1.924 54.571 56.400 0.159 0.000 0.778 308 E CB 2.086 31.820 29.700 0.056 0.000 1.426 308 E HN -0.119 nan 8.360 nan 0.000 0.394 309 P HA -0.067 nan 4.420 nan 0.000 0.264 309 P C -2.230 175.013 177.300 -0.096 0.000 1.173 309 P CA -0.444 62.557 63.100 -0.165 0.000 0.761 309 P CB -0.087 31.411 31.700 -0.337 0.000 0.794 310 P HA 0.134 nan 4.420 nan 0.000 0.274 310 P C -0.696 176.652 177.300 0.079 0.000 1.231 310 P CA 0.045 63.081 63.100 -0.108 0.000 0.790 310 P CB 0.678 32.398 31.700 0.034 0.000 0.951 311 F N 1.055 121.007 119.950 0.004 0.000 2.384 311 F HA 0.347 4.874 4.527 -0.000 0.000 0.338 311 F C 0.784 176.847 175.800 0.440 0.000 1.103 311 F CA -0.702 57.366 58.000 0.114 0.000 1.157 311 F CB 0.890 39.938 39.000 0.081 0.000 1.167 311 F HN 0.246 nan 8.300 nan 0.000 0.529 312 Y N 2.409 122.938 120.300 0.381 0.000 2.598 312 Y HA 0.596 5.145 4.550 -0.000 0.000 0.340 312 Y C -0.303 175.756 175.900 0.266 0.000 1.038 312 Y CA -1.512 56.764 58.100 0.293 0.000 1.100 312 Y CB 2.682 41.227 38.460 0.142 0.000 1.281 312 Y HN 0.162 nan 8.280 nan 0.000 0.488 313 I N 3.693 124.451 120.570 0.314 0.000 2.534 313 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 313 I C -1.126 175.012 176.117 0.034 0.000 1.094 313 I CA -0.663 60.692 61.300 0.092 0.000 1.055 313 I CB 1.674 39.660 38.000 -0.022 0.000 1.225 313 I HN 0.412 nan 8.210 nan 0.000 0.435 314 I N 5.769 126.331 120.570 -0.013 0.000 2.321 314 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 314 I C 0.586 176.678 176.117 -0.042 0.000 0.998 314 I CA -0.291 60.975 61.300 -0.057 0.000 1.227 314 I CB 1.287 39.187 38.000 -0.167 0.000 1.368 314 I HN 0.580 nan 8.210 nan 0.000 0.466 315 T N 2.123 116.669 114.554 -0.013 0.000 2.900 315 T HA 0.500 4.849 4.350 -0.000 0.000 0.295 315 T C -0.184 174.549 174.700 0.054 0.000 1.044 315 T CA -0.975 61.131 62.100 0.010 0.000 0.995 315 T CB 2.041 70.908 68.868 -0.002 0.000 1.072 315 T HN 0.621 nan 8.240 nan 0.000 0.473 316 E N 1.463 121.703 120.200 0.066 0.000 2.485 316 E HA 0.094 4.444 4.350 -0.000 0.000 0.266 316 E C -1.032 175.656 176.600 0.147 0.000 1.090 316 E CA -0.593 55.872 56.400 0.107 0.000 0.987 316 E CB 0.228 29.975 29.700 0.078 0.000 0.974 316 E HN 0.536 nan 8.360 nan 0.000 0.455 317 F N 2.203 122.166 119.950 0.022 0.000 2.415 317 F HA 0.273 4.799 4.527 -0.000 0.000 0.348 317 F C -0.309 175.499 175.800 0.012 0.000 1.119 317 F CA -1.140 56.869 58.000 0.014 0.000 1.069 317 F CB 1.153 40.165 39.000 0.019 0.000 1.124 317 F HN 0.343 nan 8.300 nan 0.000 0.472 318 M N 6.579 125.789 119.600 -0.649 0.000 2.206 318 M HA 0.090 4.570 4.480 -0.000 0.000 0.353 318 M C 1.484 177.323 176.300 -0.769 0.000 1.242 318 M CA -0.067 54.942 55.300 -0.485 0.000 1.179 318 M CB 0.643 33.062 32.600 -0.301 0.000 1.374 318 M HN 0.840 nan 8.290 nan 0.000 0.427 319 T N -0.217 114.048 114.554 -0.482 0.000 2.792 319 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 319 T C 1.016 175.490 174.700 -0.377 0.000 1.059 319 T CA 1.756 63.663 62.100 -0.321 0.000 1.136 319 T CB -0.398 68.409 68.868 -0.101 0.000 0.846 319 T HN 0.618 nan 8.240 nan 0.000 0.489 320 Y N 1.775 121.947 120.300 -0.213 0.000 2.485 320 Y HA 0.475 5.024 4.550 -0.000 0.000 0.260 320 Y C 1.821 177.653 175.900 -0.114 0.000 1.173 320 Y CA -0.129 57.896 58.100 -0.125 0.000 1.252 320 Y CB 0.180 38.531 38.460 -0.182 0.000 1.123 320 Y HN 0.658 nan 8.280 nan 0.000 0.524 321 G N 1.467 110.207 108.800 -0.100 0.000 2.698 321 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.233 321 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.233 321 G C -0.331 174.543 174.900 -0.043 0.000 1.352 321 G CA -0.358 44.703 45.100 -0.065 0.000 0.879 321 G HN 0.604 nan 8.290 nan 0.000 0.567 322 N N -0.571 118.124 118.700 -0.008 0.000 2.482 322 N HA 0.391 5.131 4.740 -0.000 0.000 0.260 322 N C 1.336 176.876 175.510 0.051 0.000 1.236 322 N CA 0.105 53.152 53.050 -0.005 0.000 0.938 322 N CB 0.919 39.401 38.487 -0.007 0.000 1.128 322 N HN 1.058 nan 8.380 nan 0.000 0.448 323 L N 1.121 122.363 121.223 0.031 0.000 2.191 323 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 323 L C 1.573 178.529 176.870 0.143 0.000 1.103 323 L CA 1.242 56.136 54.840 0.089 0.000 0.769 323 L CB -0.939 41.133 42.059 0.022 0.000 0.908 323 L HN 0.816 nan 8.230 nan 0.000 0.438 324 L N -0.548 120.735 121.223 0.098 0.000 1.988 324 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 324 L C 2.131 179.071 176.870 0.118 0.000 1.071 324 L CA 1.931 56.833 54.840 0.103 0.000 0.744 324 L CB -0.973 41.135 42.059 0.082 0.000 0.893 324 L HN 0.282 nan 8.230 nan 0.000 0.433 325 D N -1.442 119.028 120.400 0.117 0.000 2.097 325 D HA -0.271 4.369 4.640 -0.000 0.000 0.195 325 D C 2.056 178.443 176.300 0.145 0.000 0.989 325 D CA 1.700 55.770 54.000 0.116 0.000 0.827 325 D CB -0.457 40.408 40.800 0.108 0.000 0.966 325 D HN 0.438 nan 8.370 nan 0.000 0.456 326 Y N 1.656 121.995 120.300 0.065 0.000 2.069 326 Y HA -0.242 4.308 4.550 -0.000 0.000 0.278 326 Y C 2.253 178.198 175.900 0.075 0.000 1.175 326 Y CA 1.489 59.635 58.100 0.076 0.000 1.134 326 Y CB -0.590 37.907 38.460 0.062 0.000 0.965 326 Y HN -0.064 nan 8.280 nan 0.000 0.498 327 L N -0.418 120.819 121.223 0.024 0.000 2.275 327 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 327 L C 2.460 179.347 176.870 0.028 0.000 1.119 327 L CA 1.124 55.958 54.840 -0.011 0.000 0.790 327 L CB -0.366 41.744 42.059 0.084 0.000 0.919 327 L HN 0.162 nan 8.230 nan 0.000 0.443 328 R N 0.005 120.522 120.500 0.028 0.000 2.161 328 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 328 R C 1.218 177.506 176.300 -0.019 0.000 1.055 328 R CA 0.834 56.951 56.100 0.028 0.000 0.996 328 R CB 0.122 30.453 30.300 0.052 0.000 0.901 328 R HN 0.474 nan 8.270 nan 0.000 0.456 329 E N -0.122 120.052 120.200 -0.043 0.000 2.526 329 E HA 0.053 4.403 4.350 -0.000 0.000 0.208 329 E C 0.493 177.032 176.600 -0.102 0.000 0.997 329 E CA -0.269 56.103 56.400 -0.046 0.000 0.961 329 E CB 0.394 30.098 29.700 0.006 0.000 1.030 329 E HN 0.262 nan 8.360 nan 0.000 0.483 330 C N 0.596 119.775 119.300 -0.202 0.000 2.480 330 C HA 0.347 4.807 4.460 -0.000 0.000 0.358 330 C C 0.593 175.468 174.990 -0.191 0.000 1.309 330 C CA -1.188 57.673 59.018 -0.263 0.000 2.465 330 C CB 0.383 27.817 27.740 -0.510 0.000 2.379 330 C HN 0.229 nan 8.230 nan 0.000 0.642 331 N N 0.862 119.473 118.700 -0.148 0.000 2.420 331 N HA 0.205 4.944 4.740 -0.000 0.000 0.249 331 N C 0.643 176.064 175.510 -0.148 0.000 1.033 331 N CA -0.172 52.806 53.050 -0.121 0.000 0.944 331 N CB 0.478 38.932 38.487 -0.055 0.000 1.113 331 N HN 0.693 nan 8.380 nan 0.000 0.502 332 R N 2.159 122.522 120.500 -0.229 0.000 2.343 332 R HA -0.001 4.339 4.340 -0.000 0.000 0.202 332 R C 0.980 177.209 176.300 -0.117 0.000 1.023 332 R CA 0.593 56.535 56.100 -0.263 0.000 1.084 332 R CB 0.300 30.282 30.300 -0.529 0.000 0.956 332 R HN 0.659 nan 8.270 nan 0.000 0.478 333 Q N -0.227 119.529 119.800 -0.073 0.000 2.394 333 Q HA -0.027 4.313 4.340 -0.000 0.000 0.218 333 Q C 1.590 177.589 176.000 -0.001 0.000 0.907 333 Q CA 0.384 56.169 55.803 -0.031 0.000 0.919 333 Q CB 0.410 29.131 28.738 -0.028 0.000 1.051 333 Q HN 0.383 nan 8.270 nan 0.000 0.538 334 E N 0.996 121.199 120.200 0.005 0.000 2.011 334 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 334 E C 0.401 177.012 176.600 0.020 0.000 0.980 334 E CA 0.684 57.114 56.400 0.051 0.000 0.814 334 E CB 0.402 30.152 29.700 0.084 0.000 0.775 334 E HN -0.007 nan 8.360 nan 0.000 0.454 335 V N 4.588 124.485 119.914 -0.029 0.000 2.070 335 V HA -0.050 4.069 4.120 -0.000 0.000 0.239 335 V C 0.293 176.408 176.094 0.036 0.000 1.472 335 V CA -0.131 62.125 62.300 -0.073 0.000 1.453 335 V CB -1.624 30.174 31.823 -0.041 0.000 1.503 335 V HN 0.318 nan 8.190 nan 0.000 0.501 336 N N 3.401 122.117 118.700 0.027 0.000 2.385 336 N HA 0.297 5.037 4.740 -0.000 0.000 0.291 336 N C 1.432 176.990 175.510 0.080 0.000 1.298 336 N CA 0.137 53.225 53.050 0.063 0.000 0.955 336 N CB 0.396 38.909 38.487 0.044 0.000 1.096 336 N HN 0.184 nan 8.380 nan 0.000 0.543 337 A N -0.543 122.322 122.820 0.074 0.000 1.898 337 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 337 A C 2.199 179.842 177.584 0.098 0.000 1.181 337 A CA 1.792 53.871 52.037 0.070 0.000 0.620 337 A CB -1.105 17.929 19.000 0.057 0.000 0.819 337 A HN 0.497 nan 8.150 nan 0.000 0.442 338 V N -0.286 119.700 119.914 0.119 0.000 2.809 338 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 338 V C 2.194 178.442 176.094 0.257 0.000 1.080 338 V CA 2.014 64.439 62.300 0.208 0.000 1.102 338 V CB -0.185 31.736 31.823 0.162 0.000 0.705 338 V HN 0.296 nan 8.190 nan 0.000 0.475 339 V N 0.086 120.086 119.914 0.143 0.000 2.488 339 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 339 V C 2.331 178.467 176.094 0.070 0.000 1.046 339 V CA 1.925 64.288 62.300 0.105 0.000 1.053 339 V CB -0.382 31.387 31.823 -0.091 0.000 0.679 339 V HN 0.486 nan 8.190 nan 0.000 0.458 340 L N -0.913 120.326 121.223 0.027 0.000 2.217 340 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 340 L C 2.349 179.211 176.870 -0.013 0.000 1.107 340 L CA 0.816 55.631 54.840 -0.041 0.000 0.783 340 L CB -0.429 41.569 42.059 -0.102 0.000 0.919 340 L HN 0.322 nan 8.230 nan 0.000 0.442 341 L N -1.157 120.122 121.223 0.094 0.000 2.109 341 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 341 L C 2.395 179.272 176.870 0.012 0.000 1.086 341 L CA 1.554 56.502 54.840 0.180 0.000 0.760 341 L CB -0.673 41.582 42.059 0.326 0.000 0.910 341 L HN 0.143 nan 8.230 nan 0.000 0.437 342 Y N -0.065 120.074 120.300 -0.270 0.000 2.089 342 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 342 Y C 2.471 178.143 175.900 -0.379 0.000 1.139 342 Y CA 2.005 59.705 58.100 -0.668 0.000 1.123 342 Y CB -0.501 37.694 38.460 -0.442 0.000 0.980 342 Y HN 0.158 nan 8.280 nan 0.000 0.493 343 M N -0.268 119.127 119.600 -0.342 0.000 2.144 343 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 343 M C 2.399 178.509 176.300 -0.317 0.000 1.067 343 M CA 1.887 56.968 55.300 -0.365 0.000 1.095 343 M CB -0.670 31.806 32.600 -0.205 0.000 1.365 343 M HN 0.406 nan 8.290 nan 0.000 0.406 344 A N -0.088 122.544 122.820 -0.314 0.000 1.902 344 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 344 A C 2.196 179.568 177.584 -0.353 0.000 1.181 344 A CA 2.154 53.939 52.037 -0.420 0.000 0.623 344 A CB -1.102 17.426 19.000 -0.788 0.000 0.818 344 A HN 0.463 nan 8.150 nan 0.000 0.443 345 T N 0.230 114.607 114.554 -0.295 0.000 2.788 345 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 345 T C 2.038 176.720 174.700 -0.031 0.000 1.044 345 T CA 1.778 63.815 62.100 -0.105 0.000 1.139 345 T CB -0.270 68.528 68.868 -0.117 0.000 0.867 345 T HN 0.647 nan 8.240 nan 0.000 0.454 346 Q N 0.100 119.775 119.800 -0.207 0.000 2.079 346 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 346 Q C 2.378 178.296 176.000 -0.136 0.000 0.974 346 Q CA 0.998 56.696 55.803 -0.175 0.000 0.840 346 Q CB -0.229 28.315 28.738 -0.323 0.000 0.898 346 Q HN 0.424 nan 8.270 nan 0.000 0.430 347 I N 1.138 121.629 120.570 -0.131 0.000 2.142 347 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 347 I C 2.563 178.567 176.117 -0.188 0.000 1.078 347 I CA 1.749 62.993 61.300 -0.094 0.000 1.343 347 I CB -1.608 36.444 38.000 0.087 0.000 1.046 347 I HN 0.232 nan 8.210 nan 0.000 0.405 348 S N -0.157 115.452 115.700 -0.151 0.000 2.442 348 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 348 S C 2.171 176.608 174.600 -0.273 0.000 1.007 348 S CA 1.364 59.383 58.200 -0.302 0.000 0.965 348 S CB -0.567 62.578 63.200 -0.091 0.000 0.773 348 S HN 0.431 nan 8.310 nan 0.000 0.504 349 S N 2.077 117.642 115.700 -0.224 0.000 2.355 349 S HA 0.065 4.534 4.470 -0.000 0.000 0.222 349 S C 2.176 176.502 174.600 -0.456 0.000 1.031 349 S CA 1.107 59.026 58.200 -0.467 0.000 0.993 349 S CB -0.925 62.166 63.200 -0.182 0.000 0.859 349 S HN 0.770 nan 8.310 nan 0.000 0.453 350 A N 1.889 124.404 122.820 -0.509 0.000 1.902 350 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 350 A C 2.240 179.517 177.584 -0.511 0.000 1.181 350 A CA 1.673 53.277 52.037 -0.721 0.000 0.623 350 A CB -0.593 18.112 19.000 -0.492 0.000 0.818 350 A HN 0.557 nan 8.150 nan 0.000 0.443 351 M N -0.585 118.662 119.600 -0.588 0.000 2.296 351 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 351 M C 1.929 177.846 176.300 -0.638 0.000 1.064 351 M CA 1.392 56.189 55.300 -0.838 0.000 1.109 351 M CB -1.202 30.366 32.600 -1.721 0.000 1.396 351 M HN 0.692 nan 8.290 nan 0.000 0.430 352 E N -0.643 119.313 120.200 -0.406 0.000 2.158 352 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 352 E C 1.959 178.510 176.600 -0.082 0.000 0.982 352 E CA 0.637 56.955 56.400 -0.136 0.000 0.823 352 E CB -0.026 29.612 29.700 -0.104 0.000 0.766 352 E HN 0.448 nan 8.360 nan 0.000 0.468 353 Y N 1.076 121.215 120.300 -0.268 0.000 2.114 353 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 353 Y C 1.856 177.666 175.900 -0.151 0.000 1.143 353 Y CA 1.361 59.347 58.100 -0.190 0.000 1.135 353 Y CB -0.391 37.897 38.460 -0.286 0.000 0.980 353 Y HN 0.045 nan 8.280 nan 0.000 0.499 354 L N 0.933 121.983 121.223 -0.287 0.000 2.046 354 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 354 L C 2.540 179.352 176.870 -0.097 0.000 1.077 354 L CA 2.156 56.841 54.840 -0.258 0.000 0.747 354 L CB -1.316 40.649 42.059 -0.156 0.000 0.896 354 L HN 0.357 nan 8.230 nan 0.000 0.432 355 E N -0.198 119.972 120.200 -0.051 0.000 2.130 355 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 355 E C 2.083 178.691 176.600 0.013 0.000 0.998 355 E CA 1.419 57.852 56.400 0.054 0.000 0.806 355 E CB 0.110 29.900 29.700 0.151 0.000 0.738 355 E HN 0.455 nan 8.360 nan 0.000 0.459 356 K N -0.086 120.283 120.400 -0.050 0.000 2.076 356 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 356 K C 1.947 178.504 176.600 -0.071 0.000 1.051 356 K CA 0.718 56.973 56.287 -0.053 0.000 0.949 356 K CB 0.144 32.606 32.500 -0.064 0.000 0.726 356 K HN -0.104 nan 8.250 nan 0.000 0.443 357 K N 0.965 121.273 120.400 -0.154 0.000 2.555 357 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 357 K C -0.069 176.625 176.600 0.156 0.000 1.032 357 K CA 0.277 56.535 56.287 -0.048 0.000 1.004 357 K CB -0.251 32.105 32.500 -0.240 0.000 0.804 357 K HN 0.236 nan 8.250 nan 0.000 0.496 358 N N 0.203 118.953 118.700 0.083 0.000 2.756 358 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 358 N C -1.068 174.429 175.510 -0.021 0.000 1.062 358 N CA 0.700 53.769 53.050 0.031 0.000 0.696 358 N CB -1.188 37.281 38.487 -0.032 0.000 0.946 358 N HN 0.031 nan 8.380 nan 0.000 0.548 359 F N 0.502 120.389 119.950 -0.105 0.000 2.575 359 F HA 0.690 5.217 4.527 -0.000 0.000 0.330 359 F C 0.816 176.569 175.800 -0.079 0.000 1.056 359 F CA -0.909 57.020 58.000 -0.119 0.000 0.964 359 F CB 1.269 40.179 39.000 -0.149 0.000 1.258 359 F HN -0.015 nan 8.300 nan 0.000 0.484 360 I N 0.045 120.662 120.570 0.078 0.000 2.969 360 I HA 0.454 4.624 4.170 -0.000 0.000 0.307 360 I C -1.751 174.386 176.117 0.033 0.000 1.149 360 I CA -0.464 60.885 61.300 0.082 0.000 1.008 360 I CB 2.113 40.160 38.000 0.078 0.000 1.232 360 I HN 0.563 nan 8.210 nan 0.000 0.435 361 H N 5.290 124.381 119.070 0.035 0.000 2.551 361 H HA 0.476 5.032 4.556 -0.000 0.000 0.321 361 H C 0.206 175.555 175.328 0.035 0.000 1.028 361 H CA -0.337 55.709 56.048 -0.003 0.000 1.215 361 H CB 1.641 31.412 29.762 0.014 0.000 1.414 361 H HN 0.661 nan 8.280 nan 0.000 0.480 362 R N 2.151 122.601 120.500 -0.083 0.000 2.339 362 R HA -0.038 4.302 4.340 -0.000 0.000 0.199 362 R C -0.290 176.122 176.300 0.186 0.000 1.018 362 R CA 0.589 56.668 56.100 -0.035 0.000 1.036 362 R CB 0.373 30.488 30.300 -0.308 0.000 0.899 362 R HN 0.356 nan 8.270 nan 0.000 0.473 363 D N 0.196 120.834 120.400 0.396 0.000 3.285 363 D HA 0.050 4.690 4.640 -0.000 0.000 0.273 363 D C -1.612 174.846 176.300 0.262 0.000 1.295 363 D CA -0.418 53.789 54.000 0.345 0.000 0.762 363 D CB 0.267 41.251 40.800 0.307 0.000 1.379 363 D HN -0.125 nan 8.370 nan 0.000 0.612 364 L N 2.003 123.341 121.223 0.190 0.000 2.325 364 L HA 0.791 5.131 4.340 -0.000 0.000 0.284 364 L C -0.639 176.277 176.870 0.076 0.000 1.089 364 L CA 0.049 54.898 54.840 0.015 0.000 0.836 364 L CB 0.314 42.438 42.059 0.108 0.000 1.184 364 L HN 0.352 nan 8.230 nan 0.000 0.444 365 A N 3.882 126.685 122.820 -0.027 0.000 2.599 365 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 365 A C 0.606 178.163 177.584 -0.044 0.000 1.055 365 A CA -0.147 51.846 52.037 -0.074 0.000 0.683 365 A CB 0.395 19.097 19.000 -0.496 0.000 1.278 365 A HN 0.987 nan 8.150 nan 0.000 0.412 366 A N 1.116 123.956 122.820 0.032 0.000 1.958 366 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 366 A C 1.957 179.536 177.584 -0.008 0.000 1.178 366 A CA 2.352 54.406 52.037 0.028 0.000 0.642 366 A CB -0.696 18.357 19.000 0.089 0.000 0.816 366 A HN 1.218 nan 8.150 nan 0.000 0.453 367 R N -0.750 119.722 120.500 -0.047 0.000 2.193 367 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 367 R C 0.121 176.385 176.300 -0.060 0.000 1.110 367 R CA 1.474 57.540 56.100 -0.056 0.000 0.988 367 R CB -0.439 29.800 30.300 -0.101 0.000 0.871 367 R HN 0.403 nan 8.270 nan 0.000 0.458 368 N N 0.278 118.945 118.700 -0.056 0.000 2.453 368 N HA 0.146 4.886 4.740 -0.000 0.000 0.270 368 N C -1.204 174.280 175.510 -0.042 0.000 1.195 368 N CA -0.119 52.915 53.050 -0.026 0.000 0.902 368 N CB 0.910 39.425 38.487 0.048 0.000 1.186 368 N HN 0.126 nan 8.380 nan 0.000 0.510 369 C N 1.401 120.670 119.300 -0.052 0.000 2.446 369 C HA 0.453 4.913 4.460 -0.000 0.000 0.329 369 C C -0.382 174.564 174.990 -0.072 0.000 1.166 369 C CA -0.930 58.048 59.018 -0.067 0.000 1.341 369 C CB 1.056 28.755 27.740 -0.069 0.000 1.970 369 C HN 0.179 nan 8.230 nan 0.000 0.452 370 L N 3.526 124.695 121.223 -0.090 0.000 2.360 370 L HA 0.682 5.022 4.340 -0.000 0.000 0.271 370 L C 0.065 176.847 176.870 -0.147 0.000 1.057 370 L CA -0.223 54.549 54.840 -0.113 0.000 0.803 370 L CB 1.348 43.333 42.059 -0.124 0.000 1.207 370 L HN 0.381 nan 8.230 nan 0.000 0.445 371 V N 1.413 121.216 119.914 -0.185 0.000 2.459 371 V HA 0.771 4.891 4.120 -0.000 0.000 0.295 371 V C 0.626 176.619 176.094 -0.169 0.000 1.029 371 V CA -0.472 61.662 62.300 -0.277 0.000 0.874 371 V CB 1.287 32.740 31.823 -0.616 0.000 0.985 371 V HN 0.955 nan 8.190 nan 0.000 0.438 372 G N 3.460 112.175 108.800 -0.141 0.000 2.849 372 G HA2 0.512 4.472 3.960 -0.000 0.000 0.174 372 G HA3 0.512 4.472 3.960 -0.000 0.000 0.174 372 G C -0.396 174.509 174.900 0.009 0.000 1.370 372 G CA -0.507 44.583 45.100 -0.017 0.000 1.040 372 G HN 0.642 nan 8.290 nan 0.000 0.582 373 E N 0.534 120.758 120.200 0.040 0.000 2.248 373 E HA 0.244 4.594 4.350 -0.000 0.000 0.272 373 E C -0.549 175.984 176.600 -0.111 0.000 1.008 373 E CA -0.666 55.739 56.400 0.008 0.000 0.856 373 E CB 0.891 30.652 29.700 0.102 0.000 1.120 373 E HN 0.390 nan 8.360 nan 0.000 0.397 374 N N 2.574 121.126 118.700 -0.247 0.000 2.758 374 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 374 N C -0.805 174.573 175.510 -0.219 0.000 1.076 374 N CA 0.861 53.724 53.050 -0.312 0.000 0.696 374 N CB -1.290 37.144 38.487 -0.089 0.000 0.979 374 N HN 0.682 nan 8.380 nan 0.000 0.550 375 H N -2.878 116.172 119.070 -0.034 0.000 2.791 375 H HA -0.200 4.356 4.556 -0.000 0.000 0.302 375 H C 0.721 176.018 175.328 -0.052 0.000 1.198 375 H CA 0.876 56.913 56.048 -0.019 0.000 1.145 375 H CB -1.535 28.337 29.762 0.183 0.000 1.385 375 H HN 0.497 nan 8.280 nan 0.000 0.409 376 L N 0.646 121.852 121.223 -0.027 0.000 2.371 376 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 376 L C 0.165 176.947 176.870 -0.148 0.000 1.124 376 L CA -0.253 54.543 54.840 -0.074 0.000 0.816 376 L CB 1.168 43.203 42.059 -0.041 0.000 1.129 376 L HN 0.021 nan 8.230 nan 0.000 0.448 377 V N 4.703 124.510 119.914 -0.179 0.000 2.841 377 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 377 V C -0.724 175.288 176.094 -0.138 0.000 1.090 377 V CA -0.882 61.314 62.300 -0.174 0.000 0.930 377 V CB 2.489 34.190 31.823 -0.204 0.000 1.014 377 V HN 0.769 nan 8.190 nan 0.000 0.425 378 K N 1.914 122.244 120.400 -0.116 0.000 2.508 378 K HA 0.752 5.072 4.320 -0.000 0.000 0.260 378 K C -1.595 174.951 176.600 -0.090 0.000 0.949 378 K CA -0.789 55.443 56.287 -0.092 0.000 0.834 378 K CB 2.850 35.309 32.500 -0.069 0.000 1.365 378 K HN 0.396 nan 8.250 nan 0.000 0.437 379 V N 1.843 121.704 119.914 -0.089 0.000 2.481 379 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 379 V C 0.213 176.299 176.094 -0.013 0.000 1.042 379 V CA -0.815 61.434 62.300 -0.085 0.000 0.928 379 V CB 1.282 33.017 31.823 -0.146 0.000 0.986 379 V HN 0.928 nan 8.190 nan 0.000 0.462 380 A N 2.744 125.588 122.820 0.041 0.000 2.386 380 A HA 0.313 4.633 4.320 -0.000 0.000 0.248 380 A C 0.808 178.513 177.584 0.202 0.000 1.082 380 A CA -0.288 51.808 52.037 0.099 0.000 0.789 380 A CB 0.072 19.140 19.000 0.113 0.000 1.025 380 A HN 0.884 nan 8.150 nan 0.000 0.490 381 D N 0.560 121.027 120.400 0.112 0.000 2.194 381 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 381 D C 1.342 177.660 176.300 0.031 0.000 0.964 381 D CA 1.086 55.115 54.000 0.047 0.000 0.846 381 D CB -0.366 40.410 40.800 -0.041 0.000 0.962 381 D HN 0.560 nan 8.370 nan 0.000 0.490 382 F N 2.047 121.961 119.950 -0.060 0.000 2.282 382 F HA -0.365 4.162 4.527 -0.000 0.000 0.265 382 F C 1.798 177.504 175.800 -0.156 0.000 1.139 382 F CA 2.462 60.416 58.000 -0.076 0.000 1.505 382 F CB -1.070 37.925 39.000 -0.008 0.000 0.829 382 F HN 0.062 nan 8.300 nan 0.000 0.496 383 G N 1.031 109.381 108.800 -0.750 0.000 3.383 383 G HA2 0.320 4.280 3.960 -0.000 0.000 0.251 383 G HA3 0.320 4.280 3.960 -0.000 0.000 0.251 383 G C 0.332 174.719 174.900 -0.855 0.000 1.203 383 G CA -0.165 44.334 45.100 -1.002 0.000 0.852 383 G HN 0.386 nan 8.290 nan 0.000 0.531 384 L N 0.443 121.294 121.223 -0.620 0.000 2.472 384 L HA 0.457 4.797 4.340 -0.000 0.000 0.260 384 L C 0.266 176.962 176.870 -0.290 0.000 1.209 384 L CA 0.077 54.702 54.840 -0.358 0.000 0.817 384 L CB 1.123 43.118 42.059 -0.106 0.000 1.106 384 L HN 0.013 nan 8.230 nan 0.000 0.479 385 S N 0.109 115.681 115.700 -0.214 0.000 2.535 385 S HA 0.414 4.884 4.470 -0.000 0.000 0.272 385 S C -1.015 173.279 174.600 -0.510 0.000 1.149 385 S CA -0.796 57.160 58.200 -0.407 0.000 0.888 385 S CB 2.142 64.874 63.200 -0.780 0.000 1.110 385 S HN 0.485 nan 8.310 nan 0.000 0.463 386 R N 1.969 122.105 120.500 -0.607 0.000 2.265 386 R HA 0.515 4.855 4.340 -0.000 0.000 0.319 386 R C -1.067 174.975 176.300 -0.430 0.000 1.006 386 R CA -0.515 55.078 56.100 -0.844 0.000 0.880 386 R CB 0.340 30.164 30.300 -0.793 0.000 1.077 386 R HN 0.608 nan 8.270 nan 0.000 0.454 387 L N 6.403 127.413 121.223 -0.355 0.000 2.363 387 L HA 0.114 4.454 4.340 -0.000 0.000 0.286 387 L C 1.302 178.092 176.870 -0.133 0.000 1.106 387 L CA -0.289 54.459 54.840 -0.153 0.000 0.859 387 L CB 0.848 42.854 42.059 -0.089 0.000 1.223 387 L HN 0.708 nan 8.230 nan 0.000 0.446 388 M N 0.912 120.457 119.600 -0.092 0.000 2.254 388 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 388 M C 1.729 178.001 176.300 -0.047 0.000 1.066 388 M CA 1.775 57.031 55.300 -0.075 0.000 1.123 388 M CB -0.589 31.977 32.600 -0.057 0.000 1.388 388 M HN 0.842 nan 8.290 nan 0.000 0.425 389 T N -4.198 110.338 114.554 -0.029 0.000 3.313 389 T HA 0.280 4.630 4.350 -0.000 0.000 0.266 389 T C 1.356 176.049 174.700 -0.011 0.000 0.987 389 T CA 0.458 62.547 62.100 -0.019 0.000 1.086 389 T CB -0.373 68.486 68.868 -0.015 0.000 1.159 389 T HN 0.248 nan 8.240 nan 0.000 0.450 390 G N 1.939 110.738 108.800 -0.002 0.000 3.229 390 G HA2 0.435 4.395 3.960 -0.000 0.000 0.165 390 G HA3 0.435 4.395 3.960 -0.000 0.000 0.165 390 G C 0.157 175.065 174.900 0.013 0.000 1.753 390 G CA 0.604 45.708 45.100 0.006 0.000 1.054 390 G HN 0.592 nan 8.290 nan 0.000 0.544 391 D N -1.807 118.611 120.400 0.029 0.000 2.480 391 D HA 0.114 4.754 4.640 -0.000 0.000 0.276 391 D C 0.502 176.845 176.300 0.072 0.000 1.294 391 D CA 0.486 54.510 54.000 0.041 0.000 0.829 391 D CB -0.253 40.567 40.800 0.034 0.000 1.242 391 D HN 0.538 nan 8.370 nan 0.000 0.513 392 T N -2.258 112.346 114.554 0.083 0.000 2.876 392 T HA 0.564 4.913 4.350 -0.000 0.000 0.289 392 T C -1.412 173.393 174.700 0.176 0.000 1.014 392 T CA -0.838 61.341 62.100 0.132 0.000 0.986 392 T CB 2.247 71.172 68.868 0.095 0.000 1.021 392 T HN 0.091 nan 8.240 nan 0.000 0.458 393 Y N 1.773 122.127 120.300 0.090 0.000 2.341 393 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 393 Y C -0.400 175.561 175.900 0.100 0.000 0.965 393 Y CA -0.527 57.602 58.100 0.048 0.000 1.108 393 Y CB 1.812 40.270 38.460 -0.004 0.000 1.180 393 Y HN 0.856 nan 8.280 nan 0.000 0.458 394 T N 6.058 120.313 114.554 -0.498 0.000 2.837 394 T HA 0.697 5.046 4.350 -0.000 0.000 0.285 394 T C -0.321 173.907 174.700 -0.787 0.000 0.984 394 T CA -0.309 61.551 62.100 -0.400 0.000 1.049 394 T CB 0.739 69.478 68.868 -0.214 0.000 0.947 394 T HN 0.811 nan 8.240 nan 0.000 0.472 395 A N 4.737 127.328 122.820 -0.382 0.000 2.293 395 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 395 A C -2.273 175.213 177.584 -0.164 0.000 1.119 395 A CA -1.743 50.113 52.037 -0.303 0.000 0.823 395 A CB -0.222 18.738 19.000 -0.066 0.000 1.097 395 A HN 0.560 nan 8.150 nan 0.000 0.491 396 P HA 0.161 nan 4.420 nan 0.000 0.267 396 P C 1.184 178.438 177.300 -0.078 0.000 1.195 396 P CA 0.963 64.009 63.100 -0.090 0.000 0.773 396 P CB 0.435 32.097 31.700 -0.064 0.000 0.837 397 A N 3.364 126.146 122.820 -0.063 0.000 2.557 397 A HA -0.292 4.027 4.320 -0.000 0.000 0.260 397 A C 1.880 179.425 177.584 -0.066 0.000 2.292 397 A CA 2.728 54.733 52.037 -0.054 0.000 1.035 397 A CB -1.990 16.982 19.000 -0.047 0.000 0.477 397 A HN 0.686 nan 8.150 nan 0.000 0.426 398 G N -1.720 107.029 108.800 -0.084 0.000 3.453 398 G HA2 0.546 4.506 3.960 -0.000 0.000 0.263 398 G HA3 0.546 4.506 3.960 -0.000 0.000 0.263 398 G C 0.506 175.287 174.900 -0.199 0.000 1.060 398 G CA 0.908 45.937 45.100 -0.118 0.000 0.793 398 G HN 1.706 nan 8.290 nan 0.000 0.532 399 A N 0.997 123.703 122.820 -0.189 0.000 2.589 399 A HA 0.103 4.423 4.320 -0.000 0.000 0.265 399 A C 0.544 177.851 177.584 -0.462 0.000 0.973 399 A CA 0.703 52.604 52.037 -0.228 0.000 0.902 399 A CB -0.127 18.773 19.000 -0.166 0.000 0.846 399 A HN 0.428 nan 8.150 nan 0.000 0.489 400 K N 1.406 121.609 120.400 -0.328 0.000 2.218 400 K HA 0.582 4.902 4.320 -0.000 0.000 0.276 400 K C -0.608 175.860 176.600 -0.220 0.000 1.022 400 K CA -0.089 55.975 56.287 -0.371 0.000 0.946 400 K CB 0.734 33.165 32.500 -0.115 0.000 1.000 400 K HN 0.605 nan 8.250 nan 0.000 0.468 401 F N -0.189 119.847 119.950 0.142 0.000 2.603 401 F HA 0.434 4.961 4.527 -0.000 0.000 0.317 401 F C -2.562 173.361 175.800 0.206 0.000 1.066 401 F CA -4.011 54.103 58.000 0.190 0.000 0.941 401 F CB -0.450 38.718 39.000 0.280 0.000 1.291 401 F HN 0.328 nan 8.300 nan 0.000 0.472 402 P HA 0.058 nan 4.420 nan 0.000 0.258 402 P C 1.005 178.590 177.300 0.474 0.000 1.214 402 P CA 0.027 63.409 63.100 0.470 0.000 0.872 402 P CB 0.570 32.528 31.700 0.431 0.000 0.890 403 I N 3.667 124.456 120.570 0.364 0.000 2.118 403 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 403 I C 2.049 178.258 176.117 0.154 0.000 1.070 403 I CA 1.704 63.129 61.300 0.209 0.000 1.327 403 I CB -1.123 36.962 38.000 0.142 0.000 1.034 403 I HN 0.397 nan 8.210 nan 0.000 0.405 404 K N -0.911 119.587 120.400 0.163 0.000 2.360 404 K HA -0.186 4.133 4.320 -0.000 0.000 0.201 404 K C 1.826 178.354 176.600 -0.120 0.000 1.046 404 K CA 1.048 57.305 56.287 -0.050 0.000 0.940 404 K CB -0.053 32.270 32.500 -0.295 0.000 0.748 404 K HN 0.491 nan 8.250 nan 0.000 0.465 405 W N 0.907 122.352 121.300 0.242 0.000 2.993 405 W HA 0.100 4.760 4.660 -0.000 0.000 0.290 405 W C 0.134 176.815 176.519 0.269 0.000 1.203 405 W CA -0.134 57.387 57.345 0.294 0.000 1.582 405 W CB 0.353 29.967 29.460 0.256 0.000 1.033 405 W HN -0.196 nan 8.180 nan 0.000 0.594 406 T N 1.822 116.527 114.554 0.252 0.000 2.832 406 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 406 T C 0.515 174.919 174.700 -0.493 0.000 0.968 406 T CA -0.248 61.781 62.100 -0.117 0.000 1.107 406 T CB 1.866 70.520 68.868 -0.355 0.000 0.916 406 T HN -0.017 nan 8.240 nan 0.000 0.517 407 A N 5.295 127.644 122.820 -0.786 0.000 2.386 407 A HA 0.378 4.698 4.320 -0.000 0.000 0.246 407 A C -1.124 175.805 177.584 -1.092 0.000 1.089 407 A CA -1.196 49.982 52.037 -1.431 0.000 0.790 407 A CB -0.295 18.148 19.000 -0.928 0.000 1.042 407 A HN 0.530 nan 8.150 nan 0.000 0.497 408 P HA -0.246 nan 4.420 nan 0.000 0.213 408 P C 1.441 178.352 177.300 -0.650 0.000 1.176 408 P CA 1.873 64.428 63.100 -0.908 0.000 0.919 408 P CB -0.042 30.764 31.700 -1.491 0.000 0.791 409 E N -0.124 119.672 120.200 -0.673 0.000 2.130 409 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 409 E C 1.782 178.123 176.600 -0.431 0.000 0.998 409 E CA 1.856 57.969 56.400 -0.478 0.000 0.806 409 E CB -1.476 28.060 29.700 -0.273 0.000 0.738 409 E HN 0.179 nan 8.360 nan 0.000 0.459 410 S N 1.156 116.504 115.700 -0.586 0.000 2.383 410 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 410 S C 2.174 176.445 174.600 -0.547 0.000 1.026 410 S CA 0.902 58.666 58.200 -0.725 0.000 0.981 410 S CB -0.226 62.142 63.200 -1.387 0.000 0.818 410 S HN 0.205 nan 8.310 nan 0.000 0.472 411 L N 0.914 121.815 121.223 -0.537 0.000 2.056 411 L HA -0.040 4.299 4.340 -0.000 0.000 0.207 411 L C 2.681 179.419 176.870 -0.221 0.000 1.078 411 L CA 1.231 55.884 54.840 -0.312 0.000 0.749 411 L CB -0.564 41.369 42.059 -0.211 0.000 0.901 411 L HN 0.329 nan 8.230 nan 0.000 0.433 412 A N -1.507 121.071 122.820 -0.403 0.000 2.067 412 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 412 A C 1.417 178.703 177.584 -0.496 0.000 1.156 412 A CA 0.969 52.648 52.037 -0.596 0.000 0.683 412 A CB -0.251 18.222 19.000 -0.879 0.000 0.808 412 A HN 0.558 nan 8.150 nan 0.000 0.455 413 Y N -3.231 117.034 120.300 -0.058 0.000 2.666 413 Y HA 0.206 4.756 4.550 -0.000 0.000 0.260 413 Y C 0.552 176.480 175.900 0.048 0.000 1.089 413 Y CA -0.345 57.745 58.100 -0.017 0.000 1.246 413 Y CB 0.452 38.888 38.460 -0.040 0.000 1.353 413 Y HN 0.281 nan 8.280 nan 0.000 0.558 414 N N 1.690 120.530 118.700 0.232 0.000 2.754 414 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 414 N C -1.228 174.516 175.510 0.390 0.000 1.093 414 N CA 0.862 54.154 53.050 0.404 0.000 0.699 414 N CB -0.739 37.942 38.487 0.323 0.000 1.016 414 N HN 0.367 nan 8.380 nan 0.000 0.552 415 K N 0.288 120.840 120.400 0.254 0.000 2.463 415 K HA 0.413 4.733 4.320 -0.000 0.000 0.255 415 K C -0.990 175.741 176.600 0.218 0.000 0.942 415 K CA -0.531 55.925 56.287 0.282 0.000 0.814 415 K CB 1.066 33.657 32.500 0.152 0.000 1.122 415 K HN -0.085 nan 8.250 nan 0.000 0.425 416 F N 1.193 121.213 119.950 0.117 0.000 2.458 416 F HA 0.374 4.901 4.527 -0.000 0.000 0.336 416 F C 0.838 176.712 175.800 0.123 0.000 1.114 416 F CA -0.705 57.371 58.000 0.126 0.000 0.987 416 F CB 1.764 40.885 39.000 0.200 0.000 1.130 416 F HN 0.469 nan 8.300 nan 0.000 0.458 417 S N 1.808 117.640 115.700 0.220 0.000 2.810 417 S HA 0.516 4.986 4.470 -0.000 0.000 0.315 417 S C 0.502 175.207 174.600 0.176 0.000 1.138 417 S CA -0.653 57.645 58.200 0.163 0.000 0.889 417 S CB 1.316 64.570 63.200 0.089 0.000 1.236 417 S HN 0.464 nan 8.310 nan 0.000 0.548 418 I N 0.990 121.649 120.570 0.149 0.000 2.614 418 I HA 0.024 4.194 4.170 -0.000 0.000 0.258 418 I C 1.797 178.001 176.117 0.145 0.000 1.189 418 I CA 1.364 62.780 61.300 0.194 0.000 1.462 418 I CB -0.511 37.595 38.000 0.176 0.000 1.092 418 I HN 0.532 nan 8.210 nan 0.000 0.442 419 K N -0.226 120.217 120.400 0.072 0.000 2.296 419 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 419 K C 2.099 178.756 176.600 0.095 0.000 1.048 419 K CA 0.755 57.059 56.287 0.027 0.000 0.966 419 K CB -0.260 32.247 32.500 0.011 0.000 0.754 419 K HN 0.268 nan 8.250 nan 0.000 0.466 420 S N 1.601 117.362 115.700 0.102 0.000 2.406 420 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 420 S C 1.361 176.113 174.600 0.252 0.000 1.020 420 S CA 1.016 59.262 58.200 0.076 0.000 0.965 420 S CB -0.026 63.149 63.200 -0.041 0.000 0.798 420 S HN 0.266 nan 8.310 nan 0.000 0.488 421 D N 1.163 121.753 120.400 0.315 0.000 2.123 421 D HA -0.019 4.620 4.640 -0.000 0.000 0.200 421 D C 2.058 178.657 176.300 0.499 0.000 0.976 421 D CA 0.691 54.961 54.000 0.449 0.000 0.831 421 D CB -0.293 40.821 40.800 0.523 0.000 0.974 421 D HN 0.155 nan 8.370 nan 0.000 0.469 422 V N 1.270 121.317 119.914 0.223 0.000 2.324 422 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 422 V C 2.195 178.442 176.094 0.255 0.000 1.060 422 V CA 1.394 63.675 62.300 -0.032 0.000 1.042 422 V CB -0.439 31.196 31.823 -0.314 0.000 0.650 422 V HN 0.405 nan 8.190 nan 0.000 0.450 423 W N 1.067 122.456 121.300 0.148 0.000 2.354 423 W HA -0.210 4.450 4.660 -0.000 0.000 0.315 423 W C 2.471 179.201 176.519 0.352 0.000 1.206 423 W CA 2.271 59.761 57.345 0.242 0.000 1.290 423 W CB -0.532 29.021 29.460 0.155 0.000 1.152 423 W HN 0.291 nan 8.180 nan 0.000 0.489 424 A N -0.005 123.220 122.820 0.675 0.000 2.019 424 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 424 A C 1.853 179.731 177.584 0.491 0.000 1.164 424 A CA 1.470 53.877 52.037 0.618 0.000 0.644 424 A CB -1.424 17.913 19.000 0.561 0.000 0.805 424 A HN 0.367 nan 8.150 nan 0.000 0.449 425 F N 1.184 121.312 119.950 0.296 0.000 2.102 425 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 425 F C 2.319 178.174 175.800 0.093 0.000 1.105 425 F CA 1.433 59.558 58.000 0.208 0.000 1.239 425 F CB -0.822 38.348 39.000 0.283 0.000 0.991 425 F HN 0.207 nan 8.300 nan 0.000 0.474 426 G N -0.171 108.621 108.800 -0.014 0.000 2.442 426 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 426 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 426 G C 1.685 176.510 174.900 -0.125 0.000 1.141 426 G CA 1.307 46.152 45.100 -0.426 0.000 0.763 426 G HN 0.363 nan 8.290 nan 0.000 0.554 427 V N 0.486 120.561 119.914 0.267 0.000 2.548 427 V HA -0.047 4.073 4.120 -0.000 0.000 0.249 427 V C 2.578 178.848 176.094 0.294 0.000 1.055 427 V CA 1.260 63.776 62.300 0.359 0.000 1.065 427 V CB -0.264 31.688 31.823 0.215 0.000 0.681 427 V HN 0.346 nan 8.190 nan 0.000 0.462 428 L N -0.059 121.280 121.223 0.193 0.000 2.046 428 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 428 L C 2.195 179.026 176.870 -0.065 0.000 1.077 428 L CA 1.813 56.715 54.840 0.104 0.000 0.747 428 L CB -0.703 41.346 42.059 -0.017 0.000 0.896 428 L HN 0.184 nan 8.230 nan 0.000 0.432 429 L N -1.928 119.133 121.223 -0.270 0.000 1.990 429 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 429 L C 2.460 179.277 176.870 -0.089 0.000 1.072 429 L CA 2.097 56.766 54.840 -0.284 0.000 0.755 429 L CB -0.870 40.976 42.059 -0.356 0.000 0.889 429 L HN 0.497 nan 8.230 nan 0.000 0.432 430 W N 1.301 122.537 121.300 -0.106 0.000 2.321 430 W HA -0.245 4.415 4.660 -0.000 0.000 0.306 430 W C 2.494 178.991 176.519 -0.038 0.000 1.217 430 W CA 2.031 59.366 57.345 -0.016 0.000 1.257 430 W CB -0.061 29.457 29.460 0.098 0.000 1.145 430 W HN 0.145 nan 8.180 nan 0.000 0.509 431 E N -0.431 119.887 120.200 0.198 0.000 2.077 431 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 431 E C 2.072 178.587 176.600 -0.141 0.000 0.989 431 E CA 1.584 58.042 56.400 0.097 0.000 0.800 431 E CB -0.439 29.405 29.700 0.240 0.000 0.746 431 E HN 0.204 nan 8.360 nan 0.000 0.452 432 I N 1.348 121.819 120.570 -0.166 0.000 2.099 432 I HA -0.233 3.937 4.170 -0.000 0.000 0.239 432 I C 2.433 178.266 176.117 -0.473 0.000 1.066 432 I CA 1.300 62.434 61.300 -0.275 0.000 1.324 432 I CB -1.499 36.357 38.000 -0.240 0.000 1.037 432 I HN 0.012 nan 8.210 nan 0.000 0.401 433 A N 0.125 122.688 122.820 -0.428 0.000 2.259 433 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 433 A C 1.858 179.118 177.584 -0.541 0.000 1.178 433 A CA 1.787 53.541 52.037 -0.471 0.000 0.734 433 A CB -0.982 17.816 19.000 -0.337 0.000 0.774 433 A HN 0.625 nan 8.150 nan 0.000 0.481 434 T N -7.618 106.590 114.554 -0.577 0.000 3.043 434 T HA 0.269 4.619 4.350 -0.000 0.000 0.272 434 T C 0.218 174.833 174.700 -0.142 0.000 0.990 434 T CA 0.092 61.936 62.100 -0.426 0.000 0.897 434 T CB -0.474 67.955 68.868 -0.731 0.000 1.111 434 T HN 0.489 nan 8.240 nan 0.000 0.529 435 Y N 1.391 121.587 120.300 -0.173 0.000 3.477 435 Y HA -0.039 4.511 4.550 -0.000 0.000 0.216 435 Y C 1.352 177.214 175.900 -0.064 0.000 1.296 435 Y CA 0.899 58.934 58.100 -0.108 0.000 1.535 435 Y CB -2.038 36.358 38.460 -0.106 0.000 1.482 435 Y HN 0.830 nan 8.280 nan 0.000 0.597 436 G N -0.725 108.077 108.800 0.004 0.000 2.140 436 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.211 436 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.211 436 G C 0.150 175.120 174.900 0.117 0.000 1.013 436 G CA -0.073 45.074 45.100 0.080 0.000 0.705 436 G HN 0.396 nan 8.290 nan 0.000 0.508 437 M N 0.919 120.568 119.600 0.081 0.000 2.242 437 M HA 0.395 4.875 4.480 -0.000 0.000 0.344 437 M C 1.216 177.727 176.300 0.351 0.000 1.140 437 M CA -0.048 55.356 55.300 0.173 0.000 1.160 437 M CB 1.251 33.917 32.600 0.110 0.000 1.491 437 M HN 0.267 nan 8.290 nan 0.000 0.459 438 S N 2.967 118.852 115.700 0.309 0.000 2.549 438 S HA 0.294 4.764 4.470 -0.000 0.000 0.279 438 S C -2.326 172.416 174.600 0.237 0.000 1.321 438 S CA -1.375 57.003 58.200 0.298 0.000 1.054 438 S CB 0.384 63.721 63.200 0.229 0.000 0.899 438 S HN 0.300 nan 8.310 nan 0.000 0.497 439 P HA 0.168 nan 4.420 nan 0.000 0.272 439 P C -0.763 176.288 177.300 -0.415 0.000 1.223 439 P CA -0.017 62.748 63.100 -0.559 0.000 0.784 439 P CB -0.149 31.057 31.700 -0.823 0.000 0.923 440 Y N -1.454 118.532 120.300 -0.523 0.000 3.108 440 Y HA -0.179 4.371 4.550 -0.000 0.000 0.208 440 Y C -1.359 174.472 175.900 -0.116 0.000 1.245 440 Y CA -0.401 57.535 58.100 -0.273 0.000 1.171 440 Y CB -2.195 36.126 38.460 -0.233 0.000 1.331 440 Y HN 0.387 nan 8.280 nan 0.000 0.534 441 P HA 0.080 nan 4.420 nan 0.000 0.260 441 P C 1.215 178.562 177.300 0.078 0.000 1.185 441 P CA 1.922 65.075 63.100 0.088 0.000 0.763 441 P CB 1.267 33.046 31.700 0.132 0.000 0.776 442 G N 3.656 112.494 108.800 0.064 0.000 2.317 442 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 442 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 442 G C 0.306 175.216 174.900 0.017 0.000 1.042 442 G CA -0.272 44.852 45.100 0.041 0.000 0.623 442 G HN 0.496 nan 8.290 nan 0.000 0.509 443 I N 2.909 123.490 120.570 0.018 0.000 2.754 443 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 443 I C 0.016 176.113 176.117 -0.034 0.000 1.166 443 I CA -0.135 61.143 61.300 -0.037 0.000 1.417 443 I CB 0.267 38.234 38.000 -0.056 0.000 1.382 443 I HN 0.243 nan 8.210 nan 0.000 0.588 444 D N 6.609 126.974 120.400 -0.058 0.000 2.225 444 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 444 D C 1.375 177.645 176.300 -0.050 0.000 1.096 444 D CA -0.588 53.390 54.000 -0.037 0.000 0.863 444 D CB 2.301 43.081 40.800 -0.034 0.000 1.156 444 D HN 0.353 nan 8.370 nan 0.000 0.450 445 L N 1.705 122.915 121.223 -0.021 0.000 2.010 445 L HA -0.340 4.000 4.340 -0.000 0.000 0.219 445 L C 2.621 179.476 176.870 -0.025 0.000 1.077 445 L CA 2.052 56.881 54.840 -0.017 0.000 0.773 445 L CB -0.666 41.410 42.059 0.027 0.000 0.892 445 L HN 0.469 nan 8.230 nan 0.000 0.436 446 S N -1.497 114.194 115.700 -0.014 0.000 2.465 446 S HA -0.249 4.221 4.470 -0.000 0.000 0.241 446 S C 1.802 176.390 174.600 -0.019 0.000 1.000 446 S CA 1.239 59.434 58.200 -0.010 0.000 0.964 446 S CB -0.188 63.006 63.200 -0.009 0.000 0.763 446 S HN 0.370 nan 8.310 nan 0.000 0.512 447 Q N 0.735 120.504 119.800 -0.053 0.000 2.354 447 Q HA 0.263 4.603 4.340 -0.000 0.000 0.203 447 Q C 2.022 177.954 176.000 -0.112 0.000 0.933 447 Q CA 0.588 56.343 55.803 -0.079 0.000 0.901 447 Q CB -0.461 28.209 28.738 -0.113 0.000 1.007 447 Q HN 0.459 nan 8.270 nan 0.000 0.495 448 V N 0.288 120.113 119.914 -0.148 0.000 2.250 448 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 448 V C 1.843 177.857 176.094 -0.134 0.000 1.060 448 V CA 2.321 64.478 62.300 -0.238 0.000 1.030 448 V CB -0.797 30.846 31.823 -0.300 0.000 0.643 448 V HN 0.448 nan 8.190 nan 0.000 0.445 449 Y N 0.589 120.815 120.300 -0.122 0.000 2.097 449 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 449 Y C 2.748 178.639 175.900 -0.015 0.000 1.152 449 Y CA 2.385 60.451 58.100 -0.056 0.000 1.136 449 Y CB -0.190 38.237 38.460 -0.054 0.000 0.975 449 Y HN 0.285 nan 8.280 nan 0.000 0.498 450 E N 0.001 120.250 120.200 0.081 0.000 2.051 450 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 450 E C 2.235 178.761 176.600 -0.123 0.000 0.991 450 E CA 1.476 57.872 56.400 -0.007 0.000 0.799 450 E CB -0.316 29.397 29.700 0.023 0.000 0.748 450 E HN 0.538 nan 8.360 nan 0.000 0.449 451 L N 0.710 121.860 121.223 -0.122 0.000 2.012 451 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 451 L C 2.618 179.459 176.870 -0.048 0.000 1.073 451 L CA 0.999 55.769 54.840 -0.117 0.000 0.748 451 L CB -0.384 41.542 42.059 -0.221 0.000 0.891 451 L HN 0.230 nan 8.230 nan 0.000 0.431 452 L N -0.684 120.494 121.223 -0.075 0.000 2.042 452 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 452 L C 2.756 179.538 176.870 -0.148 0.000 1.076 452 L CA 1.236 56.081 54.840 0.009 0.000 0.749 452 L CB -0.571 41.525 42.059 0.060 0.000 0.893 452 L HN 0.376 nan 8.230 nan 0.000 0.432 453 E N 0.642 120.579 120.200 -0.438 0.000 2.106 453 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 453 E C 1.493 177.712 176.600 -0.635 0.000 0.984 453 E CA 0.958 56.787 56.400 -0.951 0.000 0.806 453 E CB 0.231 29.525 29.700 -0.675 0.000 0.750 453 E HN 0.338 nan 8.360 nan 0.000 0.458 454 K N 0.976 121.181 120.400 -0.324 0.000 2.522 454 K HA -0.013 4.307 4.320 -0.000 0.000 0.194 454 K C -0.275 176.242 176.600 -0.138 0.000 1.026 454 K CA 0.232 56.396 56.287 -0.206 0.000 1.119 454 K CB 0.284 32.712 32.500 -0.120 0.000 0.856 454 K HN 0.093 nan 8.250 nan 0.000 0.513 455 D N -0.440 119.870 120.400 -0.150 0.000 3.082 455 D HA -0.213 4.427 4.640 -0.000 0.000 0.216 455 D C -0.546 175.769 176.300 0.025 0.000 1.114 455 D CA 0.661 54.628 54.000 -0.056 0.000 0.886 455 D CB -1.902 38.862 40.800 -0.061 0.000 1.096 455 D HN 0.375 nan 8.370 nan 0.000 0.431 456 Y N 1.352 121.612 120.300 -0.067 0.000 2.299 456 Y HA 0.514 5.064 4.550 -0.000 0.000 0.326 456 Y C 0.268 176.145 175.900 -0.039 0.000 1.164 456 Y CA 0.072 58.145 58.100 -0.045 0.000 1.234 456 Y CB 0.714 39.136 38.460 -0.063 0.000 1.219 456 Y HN -0.155 nan 8.280 nan 0.000 0.497 457 R N 5.907 125.904 120.500 -0.839 0.000 2.668 457 R HA 0.316 4.656 4.340 -0.000 0.000 0.272 457 R C -1.047 174.756 176.300 -0.828 0.000 1.019 457 R CA -1.035 54.667 56.100 -0.663 0.000 0.894 457 R CB 1.904 32.037 30.300 -0.278 0.000 1.228 457 R HN 0.862 nan 8.270 nan 0.000 0.460 458 M N 2.196 121.357 119.600 -0.731 0.000 2.252 458 M HA 0.031 4.511 4.480 -0.000 0.000 0.329 458 M C 0.992 177.281 176.300 -0.018 0.000 1.101 458 M CA 0.840 55.841 55.300 -0.499 0.000 1.117 458 M CB 0.182 32.226 32.600 -0.925 0.000 1.563 458 M HN 0.436 nan 8.290 nan 0.000 0.445 459 E N 1.984 122.231 120.200 0.079 0.000 2.280 459 E HA 0.324 4.674 4.350 -0.000 0.000 0.261 459 E C -0.464 176.174 176.600 0.063 0.000 1.088 459 E CA -1.040 55.436 56.400 0.127 0.000 0.915 459 E CB 0.736 30.445 29.700 0.014 0.000 1.141 459 E HN 0.540 nan 8.360 nan 0.000 0.433 460 R N 1.539 121.649 120.500 -0.651 0.000 2.488 460 R HA 0.043 4.383 4.340 -0.000 0.000 0.317 460 R C -2.024 174.113 176.300 -0.272 0.000 0.941 460 R CA -0.872 54.664 56.100 -0.940 0.000 1.076 460 R CB -0.210 29.396 30.300 -1.156 0.000 0.917 460 R HN 0.365 nan 8.270 nan 0.000 0.407 461 P HA -0.055 nan 4.420 nan 0.000 0.271 461 P C -0.918 176.295 177.300 -0.145 0.000 1.233 461 P CA -0.221 62.781 63.100 -0.163 0.000 0.789 461 P CB 0.504 31.978 31.700 -0.377 0.000 0.951 462 E N 0.474 120.609 120.200 -0.107 0.000 2.344 462 E HA 0.252 4.602 4.350 -0.000 0.000 0.270 462 E C 0.992 177.554 176.600 -0.063 0.000 1.021 462 E CA 0.682 57.038 56.400 -0.073 0.000 0.887 462 E CB -0.292 29.382 29.700 -0.044 0.000 0.997 462 E HN 0.712 nan 8.360 nan 0.000 0.429 463 G N 3.516 112.286 108.800 -0.050 0.000 2.336 463 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.233 463 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.233 463 G C 0.456 175.334 174.900 -0.037 0.000 1.053 463 G CA -0.010 45.074 45.100 -0.028 0.000 0.625 463 G HN 0.763 nan 8.290 nan 0.000 0.511 464 C N 5.535 124.795 119.300 -0.067 0.000 2.592 464 C HA 0.506 4.966 4.460 -0.000 0.000 0.408 464 C C -0.558 174.416 174.990 -0.027 0.000 1.436 464 C CA -0.896 58.089 59.018 -0.055 0.000 1.595 464 C CB -0.169 27.528 27.740 -0.073 0.000 2.487 464 C HN 0.529 nan 8.230 nan 0.000 0.610 465 P HA 0.081 nan 4.420 nan 0.000 0.272 465 P C 0.423 177.737 177.300 0.023 0.000 1.223 465 P CA 0.308 63.410 63.100 0.002 0.000 0.784 465 P CB 0.586 32.289 31.700 0.005 0.000 0.923 466 E N 2.467 122.679 120.200 0.020 0.000 2.038 466 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 466 E C 1.650 178.280 176.600 0.049 0.000 1.000 466 E CA 1.571 58.004 56.400 0.056 0.000 0.803 466 E CB -0.229 29.490 29.700 0.032 0.000 0.750 466 E HN 0.327 nan 8.360 nan 0.000 0.448 467 K N -0.042 120.352 120.400 -0.010 0.000 2.089 467 K HA -0.186 4.133 4.320 -0.000 0.000 0.210 467 K C 2.188 178.727 176.600 -0.100 0.000 1.048 467 K CA 1.690 57.939 56.287 -0.064 0.000 0.926 467 K CB -0.215 32.229 32.500 -0.093 0.000 0.714 467 K HN 0.103 nan 8.250 nan 0.000 0.448 468 V N 0.254 120.128 119.914 -0.068 0.000 2.407 468 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 468 V C 1.985 178.072 176.094 -0.012 0.000 1.055 468 V CA 1.659 63.929 62.300 -0.051 0.000 1.049 468 V CB -0.505 31.345 31.823 0.046 0.000 0.662 468 V HN 0.300 nan 8.190 nan 0.000 0.455 469 Y N 0.698 120.945 120.300 -0.088 0.000 2.395 469 Y HA -0.083 4.466 4.550 -0.000 0.000 0.293 469 Y C 2.437 178.267 175.900 -0.118 0.000 1.123 469 Y CA 1.628 59.672 58.100 -0.093 0.000 1.227 469 Y CB 0.012 38.447 38.460 -0.042 0.000 1.012 469 Y HN 0.339 nan 8.280 nan 0.000 0.552 470 E N -0.100 120.023 120.200 -0.127 0.000 2.152 470 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 470 E C 2.048 178.502 176.600 -0.243 0.000 0.983 470 E CA 0.923 57.217 56.400 -0.176 0.000 0.818 470 E CB -0.186 29.465 29.700 -0.082 0.000 0.758 470 E HN 0.536 nan 8.360 nan 0.000 0.467 471 L N 0.115 121.202 121.223 -0.227 0.000 2.270 471 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 471 L C 2.242 178.925 176.870 -0.312 0.000 1.104 471 L CA 0.437 55.156 54.840 -0.201 0.000 0.804 471 L CB 0.038 42.014 42.059 -0.138 0.000 0.937 471 L HN 0.250 nan 8.230 nan 0.000 0.450 472 M N -1.234 118.079 119.600 -0.479 0.000 2.229 472 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 472 M C 2.176 177.781 176.300 -1.158 0.000 1.063 472 M CA 1.232 55.991 55.300 -0.901 0.000 1.114 472 M CB -0.042 32.013 32.600 -0.909 0.000 1.387 472 M HN 0.146 nan 8.290 nan 0.000 0.420 473 R N -0.111 119.933 120.500 -0.760 0.000 2.073 473 R HA 0.044 4.383 4.340 -0.000 0.000 0.229 473 R C 2.146 178.280 176.300 -0.276 0.000 1.120 473 R CA 1.520 57.351 56.100 -0.449 0.000 0.967 473 R CB -1.202 28.885 30.300 -0.354 0.000 0.862 473 R HN 0.406 nan 8.270 nan 0.000 0.436 474 A N 0.330 122.996 122.820 -0.256 0.000 1.978 474 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 474 A C 2.534 180.031 177.584 -0.146 0.000 1.170 474 A CA 1.685 53.633 52.037 -0.148 0.000 0.636 474 A CB -0.839 18.086 19.000 -0.125 0.000 0.810 474 A HN 0.410 nan 8.150 nan 0.000 0.448 475 C N -2.501 116.633 119.300 -0.277 0.000 2.435 475 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 475 C C 1.635 176.508 174.990 -0.194 0.000 1.321 475 C CA -0.221 58.645 59.018 -0.253 0.000 1.752 475 C CB -1.411 26.095 27.740 -0.390 0.000 1.959 475 C HN 0.819 nan 8.230 nan 0.000 0.500 476 W N 1.040 122.098 121.300 -0.404 0.000 3.447 476 W HA 0.259 4.919 4.660 -0.000 0.000 0.348 476 W C 0.590 177.040 176.519 -0.115 0.000 1.220 476 W CA -0.333 56.582 57.345 -0.716 0.000 1.809 476 W CB -1.168 27.787 29.460 -0.841 0.000 1.040 476 W HN 0.397 nan 8.180 nan 0.000 0.735 477 Q N 0.363 120.295 119.800 0.220 0.000 2.300 477 Q HA -0.131 4.208 4.340 -0.000 0.000 0.280 477 Q C 1.472 177.729 176.000 0.428 0.000 1.033 477 Q CA 0.209 56.172 55.803 0.266 0.000 0.903 477 Q CB 0.742 29.574 28.738 0.157 0.000 1.195 477 Q HN 0.368 nan 8.270 nan 0.000 0.386 478 W N 4.127 125.564 121.300 0.227 0.000 2.335 478 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 478 W C 0.395 176.976 176.519 0.103 0.000 1.213 478 W CA 1.247 58.694 57.345 0.170 0.000 1.274 478 W CB 0.213 29.715 29.460 0.071 0.000 1.148 478 W HN 0.611 nan 8.180 nan 0.000 0.498 479 N N 1.596 120.399 118.700 0.172 0.000 2.411 479 N HA 0.057 4.797 4.740 -0.000 0.000 0.259 479 N C -1.297 174.231 175.510 0.030 0.000 1.103 479 N CA -1.691 51.386 53.050 0.045 0.000 0.954 479 N CB 1.114 39.676 38.487 0.125 0.000 1.085 479 N HN -0.111 nan 8.380 nan 0.000 0.485 480 P HA -0.232 nan 4.420 nan 0.000 0.216 480 P C 0.914 178.223 177.300 0.015 0.000 1.154 480 P CA 1.470 64.570 63.100 -0.001 0.000 0.865 480 P CB -0.019 31.655 31.700 -0.042 0.000 0.789 481 S N -1.356 114.352 115.700 0.014 0.000 2.500 481 S HA -0.126 4.344 4.470 -0.000 0.000 0.239 481 S C 1.469 176.082 174.600 0.020 0.000 0.989 481 S CA 1.212 59.422 58.200 0.015 0.000 0.951 481 S CB -0.975 62.237 63.200 0.019 0.000 0.759 481 S HN 0.032 nan 8.310 nan 0.000 0.523 482 D N 1.275 121.697 120.400 0.036 0.000 2.348 482 D HA 0.175 4.815 4.640 -0.000 0.000 0.211 482 D C 0.633 176.948 176.300 0.025 0.000 0.998 482 D CA 0.196 54.219 54.000 0.039 0.000 0.873 482 D CB 0.085 40.925 40.800 0.067 0.000 0.925 482 D HN 0.490 nan 8.370 nan 0.000 0.524 483 R N 1.482 121.996 120.500 0.023 0.000 2.539 483 R HA 0.278 4.618 4.340 -0.000 0.000 0.275 483 R C -2.125 174.146 176.300 -0.050 0.000 1.077 483 R CA -1.231 54.866 56.100 -0.005 0.000 1.097 483 R CB 0.293 30.604 30.300 0.017 0.000 1.018 483 R HN 0.047 nan 8.270 nan 0.000 0.483 484 P HA 0.014 nan 4.420 nan 0.000 0.274 484 P C -0.592 176.607 177.300 -0.168 0.000 1.246 484 P CA -0.387 62.658 63.100 -0.092 0.000 0.795 484 P CB 1.119 32.773 31.700 -0.077 0.000 1.006 485 S N 0.217 115.837 115.700 -0.134 0.000 2.655 485 S HA 0.248 4.718 4.470 -0.000 0.000 0.265 485 S C 1.029 175.501 174.600 -0.214 0.000 1.240 485 S CA -0.319 57.774 58.200 -0.178 0.000 0.986 485 S CB -0.155 63.017 63.200 -0.047 0.000 0.985 485 S HN 0.235 nan 8.310 nan 0.000 0.562 486 F N 0.552 120.474 119.950 -0.045 0.000 2.325 486 F HA 0.158 4.684 4.527 -0.000 0.000 0.299 486 F C 2.731 178.521 175.800 -0.017 0.000 1.090 486 F CA 0.766 58.711 58.000 -0.092 0.000 1.392 486 F CB -1.213 37.700 39.000 -0.146 0.000 1.053 486 F HN 0.756 nan 8.300 nan 0.000 0.521 487 A N 0.258 123.177 122.820 0.165 0.000 1.865 487 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 487 A C 2.150 179.818 177.584 0.139 0.000 1.191 487 A CA 2.095 54.216 52.037 0.141 0.000 0.623 487 A CB -0.822 18.235 19.000 0.094 0.000 0.826 487 A HN 0.435 nan 8.150 nan 0.000 0.444 488 E N -0.384 119.866 120.200 0.084 0.000 2.072 488 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 488 E C 1.930 178.585 176.600 0.092 0.000 0.985 488 E CA 1.103 57.541 56.400 0.062 0.000 0.801 488 E CB -0.305 29.405 29.700 0.017 0.000 0.750 488 E HN 0.705 nan 8.360 nan 0.000 0.452 489 I N 0.894 121.532 120.570 0.114 0.000 2.099 489 I HA -0.328 3.842 4.170 -0.000 0.000 0.239 489 I C 2.744 179.061 176.117 0.335 0.000 1.066 489 I CA 1.443 62.869 61.300 0.209 0.000 1.324 489 I CB -0.549 37.541 38.000 0.151 0.000 1.037 489 I HN 0.275 nan 8.210 nan 0.000 0.401 490 H N 0.916 120.097 119.070 0.184 0.000 2.290 490 H HA -0.281 4.274 4.556 -0.000 0.000 0.298 490 H C 2.326 177.768 175.328 0.189 0.000 1.087 490 H CA 2.494 58.650 56.048 0.180 0.000 1.291 490 H CB 0.039 29.861 29.762 0.100 0.000 1.369 490 H HN 0.305 nan 8.280 nan 0.000 0.492 491 Q N 0.988 120.861 119.800 0.121 0.000 2.062 491 Q HA -0.176 4.164 4.340 -0.000 0.000 0.209 491 Q C 2.360 178.366 176.000 0.009 0.000 0.996 491 Q CA 2.525 58.353 55.803 0.042 0.000 0.859 491 Q CB -0.683 28.099 28.738 0.074 0.000 0.920 491 Q HN 0.494 nan 8.270 nan 0.000 0.415 492 A N -0.731 122.103 122.820 0.024 0.000 1.908 492 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 492 A C 1.918 179.436 177.584 -0.110 0.000 1.181 492 A CA 1.519 53.519 52.037 -0.062 0.000 0.627 492 A CB -0.922 18.010 19.000 -0.113 0.000 0.818 492 A HN 0.521 nan 8.150 nan 0.000 0.445 493 F N 0.187 120.137 119.950 0.001 0.000 2.456 493 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 493 F C 2.433 178.250 175.800 0.028 0.000 1.104 493 F CA 1.270 59.285 58.000 0.024 0.000 1.435 493 F CB 0.001 39.030 39.000 0.048 0.000 1.078 493 F HN 0.314 nan 8.300 nan 0.000 0.546 494 E N -0.570 119.680 120.200 0.083 0.000 2.046 494 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 494 E C 2.142 178.819 176.600 0.128 0.000 0.982 494 E CA 1.669 58.121 56.400 0.088 0.000 0.800 494 E CB -0.383 29.272 29.700 -0.075 0.000 0.756 494 E HN 0.277 nan 8.360 nan 0.000 0.449 495 T N 1.685 116.269 114.554 0.050 0.000 2.684 495 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 495 T C 1.990 176.709 174.700 0.031 0.000 1.036 495 T CA 1.381 63.496 62.100 0.024 0.000 1.148 495 T CB -0.153 68.710 68.868 -0.008 0.000 0.863 495 T HN 0.128 nan 8.240 nan 0.000 0.436 496 M N -0.155 119.467 119.600 0.037 0.000 2.117 496 M HA -0.000 4.479 4.480 -0.000 0.000 0.262 496 M C 2.142 178.520 176.300 0.129 0.000 1.065 496 M CA 1.543 56.869 55.300 0.042 0.000 1.114 496 M CB -0.477 32.115 32.600 -0.013 0.000 1.361 496 M HN 0.216 nan 8.290 nan 0.000 0.408 497 F N 1.451 121.436 119.950 0.059 0.000 2.113 497 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 497 F C 2.358 178.181 175.800 0.040 0.000 1.103 497 F CA 1.684 59.733 58.000 0.082 0.000 1.248 497 F CB -0.548 38.539 39.000 0.146 0.000 0.999 497 F HN 0.103 nan 8.300 nan 0.000 0.475 498 Q N -0.098 119.631 119.800 -0.119 0.000 2.291 498 Q HA -0.188 4.151 4.340 -0.000 0.000 0.206 498 Q C 1.111 176.996 176.000 -0.192 0.000 0.976 498 Q CA 1.613 57.281 55.803 -0.226 0.000 0.875 498 Q CB -0.209 28.497 28.738 -0.054 0.000 0.927 498 Q HN 0.691 nan 8.270 nan 0.000 0.450 499 E N -1.034 119.093 120.200 -0.122 0.000 2.569 499 E HA 0.224 4.574 4.350 -0.000 0.000 0.205 499 E C -0.320 176.227 176.600 -0.088 0.000 1.006 499 E CA -0.213 56.132 56.400 -0.093 0.000 0.985 499 E CB 0.846 30.514 29.700 -0.052 0.000 1.060 499 E HN -0.144 nan 8.360 nan 0.000 0.460 500 S N 0.018 115.643 115.700 -0.125 0.000 2.565 500 S HA 0.457 4.927 4.470 -0.000 0.000 0.290 500 S C 0.072 174.610 174.600 -0.103 0.000 1.150 500 S CA -0.478 57.674 58.200 -0.081 0.000 1.058 500 S CB 1.710 64.895 63.200 -0.024 0.000 1.032 500 S HN 0.241 nan 8.310 nan 0.000 0.510 501 S N 2.232 117.897 115.700 -0.058 0.000 2.389 501 S HA 0.666 5.136 4.470 -0.000 0.000 0.230 501 S C -0.153 174.427 174.600 -0.032 0.000 1.197 501 S CA -0.522 57.646 58.200 -0.053 0.000 1.092 501 S CB -0.049 63.130 63.200 -0.034 0.000 1.050 501 S HN 0.705 nan 8.310 nan 0.000 0.466 502 I N 0.000 120.561 120.570 -0.016 0.000 2.984 502 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 502 I CA 0.000 61.302 61.300 0.003 0.000 1.566 502 I CB 0.000 38.001 38.000 0.002 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494