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 1hg4_1_C DATA FIRST_RESID 238 DATA SEQUENCE FSIERIIEAE QRAETQCGDR ALTFLRVGPY STVQPDYKGA VSALCQVVNK DATA SEQUENCE QLFQMVEYAR MMPHFAQVPL DDQVILLKAA WIELLIANVA WCSIVSLXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXQQLFLN QSFSYHRNSA IKAGVSAIFD DATA SEQUENCE RILSELSVKM KRLNLDRREL SCLKAIILYN PDIRGIKSRA EIEMCREKVY DATA SEQUENCE ACLDEHCRLE HPGDDGRFAQ LLLRLPALRS ISLKCQDHLF LFRITSDRPL DATA SEQUENCE EELFLEQLEA PPPPG 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 238 F HA 0.000 nan 4.527 nan 0.000 0.279 238 F C 0.000 175.808 175.800 0.013 0.000 0.967 238 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 238 F CB 0.000 39.003 39.000 0.005 0.000 1.145 239 S N 3.873 119.676 115.700 0.172 0.000 2.564 239 S HA 0.584 5.052 4.470 -0.004 0.000 0.274 239 S C 1.107 175.761 174.600 0.091 0.000 1.124 239 S CA -0.707 57.584 58.200 0.152 0.000 0.869 239 S CB 1.205 64.459 63.200 0.091 0.000 1.105 239 S HN 0.441 nan 8.310 nan 0.000 0.472 240 I N 2.192 122.819 120.570 0.095 0.000 2.381 240 I HA -0.196 3.971 4.170 -0.004 0.000 0.255 240 I C 1.710 177.830 176.117 0.005 0.000 1.140 240 I CA 1.422 62.747 61.300 0.043 0.000 1.404 240 I CB -0.153 37.856 38.000 0.015 0.000 1.075 240 I HN 0.635 nan 8.210 nan 0.000 0.433 241 E N -0.024 120.184 120.200 0.014 0.000 2.299 241 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 241 E C 2.061 178.650 176.600 -0.019 0.000 0.998 241 E CA 0.434 56.833 56.400 -0.002 0.000 0.851 241 E CB -0.060 29.646 29.700 0.011 0.000 0.795 241 E HN 0.163 nan 8.360 nan 0.000 0.492 242 R N 0.007 120.489 120.500 -0.031 0.000 2.161 242 R HA 0.201 4.539 4.340 -0.004 0.000 0.213 242 R C 1.707 177.950 176.300 -0.095 0.000 1.055 242 R CA 0.592 56.651 56.100 -0.069 0.000 0.996 242 R CB -0.062 30.178 30.300 -0.099 0.000 0.901 242 R HN 0.189 nan 8.270 nan 0.000 0.456 243 I N -0.333 120.188 120.570 -0.082 0.000 2.480 243 I HA -0.164 4.003 4.170 -0.004 0.000 0.251 243 I C 1.523 177.633 176.117 -0.012 0.000 1.124 243 I CA 0.469 61.731 61.300 -0.064 0.000 1.444 243 I CB -0.101 37.879 38.000 -0.035 0.000 1.098 243 I HN 0.087 nan 8.210 nan 0.000 0.428 244 I N 1.009 121.562 120.570 -0.028 0.000 2.179 244 I HA -0.279 3.889 4.170 -0.004 0.000 0.242 244 I C 2.503 178.607 176.117 -0.022 0.000 1.088 244 I CA 1.617 62.896 61.300 -0.036 0.000 1.357 244 I CB -0.921 37.053 38.000 -0.043 0.000 1.051 244 I HN 0.344 nan 8.210 nan 0.000 0.409 245 E N 0.729 120.916 120.200 -0.021 0.000 2.118 245 E HA -0.230 4.117 4.350 -0.004 0.000 0.195 245 E C 2.271 178.868 176.600 -0.005 0.000 0.992 245 E CA 1.463 57.853 56.400 -0.017 0.000 0.804 245 E CB 0.087 29.772 29.700 -0.025 0.000 0.741 245 E HN 0.464 nan 8.360 nan 0.000 0.458 246 A N 0.984 123.805 122.820 0.002 0.000 1.877 246 A HA -0.243 4.074 4.320 -0.004 0.000 0.216 246 A C 1.936 179.600 177.584 0.134 0.000 1.186 246 A CA 1.736 53.797 52.037 0.040 0.000 0.620 246 A CB -0.541 18.450 19.000 -0.015 0.000 0.822 246 A HN 0.296 nan 8.150 nan 0.000 0.443 247 E N -0.463 119.815 120.200 0.131 0.000 2.038 247 E HA -0.257 4.090 4.350 -0.004 0.000 0.195 247 E C 2.370 178.949 176.600 -0.034 0.000 1.000 247 E CA 1.588 57.975 56.400 -0.021 0.000 0.803 247 E CB -0.250 29.361 29.700 -0.148 0.000 0.750 247 E HN 0.720 nan 8.360 nan 0.000 0.448 248 Q N 0.359 120.144 119.800 -0.024 0.000 2.061 248 Q HA -0.176 4.161 4.340 -0.004 0.000 0.204 248 Q C 2.282 178.283 176.000 0.001 0.000 0.984 248 Q CA 1.421 57.215 55.803 -0.016 0.000 0.846 248 Q CB -0.116 28.614 28.738 -0.013 0.000 0.902 248 Q HN 0.182 nan 8.270 nan 0.000 0.421 249 R N 0.037 120.542 120.500 0.009 0.000 2.081 249 R HA -0.083 4.254 4.340 -0.004 0.000 0.235 249 R C 2.283 178.599 176.300 0.027 0.000 1.131 249 R CA 1.098 57.206 56.100 0.015 0.000 0.960 249 R CB -0.394 29.912 30.300 0.010 0.000 0.856 249 R HN 0.206 nan 8.270 nan 0.000 0.436 250 A N 1.403 124.244 122.820 0.035 0.000 1.972 250 A HA -0.219 4.098 4.320 -0.004 0.000 0.219 250 A C 2.017 179.630 177.584 0.049 0.000 1.169 250 A CA 1.544 53.611 52.037 0.051 0.000 0.635 250 A CB -0.385 18.657 19.000 0.071 0.000 0.810 250 A HN 0.470 nan 8.150 nan 0.000 0.446 251 E N -0.227 119.986 120.200 0.021 0.000 2.274 251 E HA -0.126 4.222 4.350 -0.004 0.000 0.194 251 E C 1.625 178.241 176.600 0.027 0.000 0.996 251 E CA 1.576 57.987 56.400 0.018 0.000 0.840 251 E CB -0.041 29.657 29.700 -0.004 0.000 0.772 251 E HN 0.682 nan 8.360 nan 0.000 0.491 252 T N -2.878 111.692 114.554 0.027 0.000 2.971 252 T HA 0.122 4.469 4.350 -0.004 0.000 0.252 252 T C 1.466 176.183 174.700 0.027 0.000 1.022 252 T CA -0.417 61.697 62.100 0.023 0.000 0.980 252 T CB 0.433 69.311 68.868 0.017 0.000 1.044 252 T HN -0.043 nan 8.240 nan 0.000 0.501 253 Q N 0.149 119.973 119.800 0.040 0.000 2.319 253 Q HA 0.311 4.648 4.340 -0.004 0.000 0.202 253 Q C 1.629 177.669 176.000 0.066 0.000 0.896 253 Q CA 0.159 55.989 55.803 0.045 0.000 0.942 253 Q CB -0.310 28.454 28.738 0.044 0.000 1.083 253 Q HN 0.600 nan 8.270 nan 0.000 0.510 254 C N -0.091 119.261 119.300 0.088 0.000 2.696 254 C HA 0.372 4.830 4.460 -0.004 0.000 0.264 254 C C 1.698 176.677 174.990 -0.018 0.000 1.288 254 C CA 0.219 59.306 59.018 0.114 0.000 1.717 254 C CB -0.881 27.019 27.740 0.266 0.000 1.893 254 C HN 0.711 nan 8.230 nan 0.000 0.577 255 G N 1.744 110.536 108.800 -0.014 0.000 2.583 255 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.292 255 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.292 255 G C 0.072 174.925 174.900 -0.078 0.000 1.203 255 G CA 0.795 45.868 45.100 -0.046 0.000 0.987 255 G HN 0.396 nan 8.290 nan 0.000 0.554 256 D N 1.623 121.957 120.400 -0.110 0.000 2.368 256 D HA 0.173 4.810 4.640 -0.004 0.000 0.218 256 D C 1.323 177.499 176.300 -0.206 0.000 1.112 256 D CA -0.019 53.906 54.000 -0.124 0.000 0.834 256 D CB 0.090 40.832 40.800 -0.096 0.000 0.953 256 D HN 0.372 nan 8.370 nan 0.000 0.505 257 R N 0.790 121.089 120.500 -0.336 0.000 2.623 257 R HA 0.380 4.718 4.340 -0.004 0.000 0.271 257 R C 0.067 175.973 176.300 -0.656 0.000 1.043 257 R CA 0.329 56.031 56.100 -0.664 0.000 1.083 257 R CB 0.689 30.279 30.300 -1.184 0.000 0.974 257 R HN -0.022 nan 8.270 nan 0.000 0.436 258 A N 2.708 125.229 122.820 -0.499 0.000 2.515 258 A HA 0.474 4.791 4.320 -0.004 0.000 0.298 258 A C -1.683 175.949 177.584 0.079 0.000 1.059 258 A CA -0.746 51.210 52.037 -0.134 0.000 0.698 258 A CB 1.560 20.520 19.000 -0.068 0.000 1.289 258 A HN 0.487 nan 8.150 nan 0.000 0.404 259 L N 2.332 123.688 121.223 0.222 0.000 2.262 259 L HA 0.539 4.876 4.340 -0.004 0.000 0.288 259 L C 0.682 177.607 176.870 0.090 0.000 1.035 259 L CA 0.217 55.173 54.840 0.193 0.000 0.820 259 L CB 0.961 43.121 42.059 0.169 0.000 1.204 259 L HN 0.711 nan 8.230 nan 0.000 0.424 260 T N 1.923 116.515 114.554 0.063 0.000 3.185 260 T HA 0.155 4.502 4.350 -0.004 0.000 0.287 260 T C 0.542 175.289 174.700 0.078 0.000 1.051 260 T CA -0.223 61.906 62.100 0.048 0.000 1.051 260 T CB -0.425 68.455 68.868 0.020 0.000 1.034 260 T HN 0.548 nan 8.240 nan 0.000 0.685 261 F N 2.722 122.600 119.950 -0.121 0.000 2.557 261 F HA 0.482 5.006 4.527 -0.004 0.000 0.278 261 F C 0.052 175.788 175.800 -0.106 0.000 1.051 261 F CA -0.807 57.088 58.000 -0.174 0.000 1.357 261 F CB 0.126 38.936 39.000 -0.316 0.000 1.104 261 F HN 0.331 nan 8.300 nan 0.000 0.654 262 L N 2.360 123.546 121.223 -0.061 0.000 2.305 262 L HA 0.417 4.754 4.340 -0.004 0.000 0.281 262 L C -0.074 176.754 176.870 -0.071 0.000 1.085 262 L CA 0.232 55.010 54.840 -0.102 0.000 0.813 262 L CB 0.869 42.957 42.059 0.048 0.000 1.157 262 L HN 0.128 nan 8.230 nan 0.000 0.436 263 R N 2.051 122.494 120.500 -0.094 0.000 2.594 263 R HA 0.581 4.918 4.340 -0.004 0.000 0.265 263 R C -1.943 174.331 176.300 -0.044 0.000 1.070 263 R CA -0.631 55.434 56.100 -0.059 0.000 0.909 263 R CB 1.916 32.170 30.300 -0.076 0.000 1.243 263 R HN 0.289 nan 8.270 nan 0.000 0.455 264 V N 3.446 123.347 119.914 -0.022 0.000 2.304 264 V HA 0.519 4.636 4.120 -0.004 0.000 0.269 264 V C 0.678 176.760 176.094 -0.019 0.000 1.036 264 V CA -0.274 62.017 62.300 -0.015 0.000 0.840 264 V CB 0.805 32.628 31.823 -0.001 0.000 1.036 264 V HN 0.873 nan 8.190 nan 0.000 0.466 265 G N 4.966 113.752 108.800 -0.024 0.000 2.820 265 G HA2 0.597 4.554 3.960 -0.004 0.000 0.291 265 G HA3 0.597 4.554 3.960 -0.004 0.000 0.291 265 G C -1.348 173.543 174.900 -0.015 0.000 1.323 265 G CA -1.018 44.069 45.100 -0.021 0.000 1.055 265 G HN 0.457 nan 8.290 nan 0.000 0.520 266 P HA -0.165 nan 4.420 nan 0.000 0.215 266 P C 1.608 178.904 177.300 -0.006 0.000 1.153 266 P CA 2.577 65.672 63.100 -0.009 0.000 0.853 266 P CB -0.130 31.565 31.700 -0.008 0.000 0.788 267 Y N 0.217 120.514 120.300 -0.005 0.000 2.583 267 Y HA 0.160 4.708 4.550 -0.004 0.000 0.293 267 Y C 1.650 177.553 175.900 0.006 0.000 1.157 267 Y CA -0.104 57.997 58.100 0.001 0.000 1.315 267 Y CB -1.243 37.218 38.460 0.001 0.000 1.021 267 Y HN 0.031 nan 8.280 nan 0.000 0.536 268 S N 1.177 116.876 115.700 -0.001 0.000 2.544 268 S HA 0.123 4.590 4.470 -0.004 0.000 0.290 268 S C 0.841 175.443 174.600 0.003 0.000 1.276 268 S CA 0.256 58.459 58.200 0.004 0.000 1.075 268 S CB 0.367 63.562 63.200 -0.008 0.000 0.849 268 S HN 0.577 nan 8.310 nan 0.000 0.494 269 T N 3.758 118.326 114.554 0.022 0.000 4.029 269 T HA 0.178 4.526 4.350 -0.004 0.000 0.226 269 T C 0.046 174.698 174.700 -0.080 0.000 0.838 269 T CA -0.053 62.051 62.100 0.006 0.000 0.907 269 T CB -0.810 68.103 68.868 0.075 0.000 1.296 269 T HN 0.303 nan 8.240 nan 0.000 0.711 270 V N 1.769 121.637 119.914 -0.077 0.000 2.628 270 V HA 0.277 4.394 4.120 -0.004 0.000 0.306 270 V C 0.230 176.291 176.094 -0.055 0.000 1.045 270 V CA -1.272 60.959 62.300 -0.115 0.000 0.905 270 V CB 2.020 33.788 31.823 -0.091 0.000 0.997 270 V HN 0.349 nan 8.190 nan 0.000 0.436 271 Q N 5.641 125.415 119.800 -0.043 0.000 2.244 271 Q HA 0.091 4.428 4.340 -0.004 0.000 0.276 271 Q C -1.419 174.621 176.000 0.068 0.000 1.122 271 Q CA -1.343 54.485 55.803 0.042 0.000 0.920 271 Q CB 0.877 29.702 28.738 0.144 0.000 1.186 271 Q HN 0.491 nan 8.270 nan 0.000 0.393 272 P HA -0.225 nan 4.420 nan 0.000 0.220 272 P C 0.727 178.017 177.300 -0.016 0.000 1.144 272 P CA 1.033 64.136 63.100 0.004 0.000 0.800 272 P CB 0.408 32.103 31.700 -0.008 0.000 0.772 273 D N -1.420 118.969 120.400 -0.019 0.000 2.310 273 D HA -0.136 4.501 4.640 -0.004 0.000 0.212 273 D C 0.747 176.841 176.300 -0.342 0.000 0.965 273 D CA 0.915 54.816 54.000 -0.165 0.000 0.879 273 D CB 0.039 40.742 40.800 -0.162 0.000 0.921 273 D HN 0.253 nan 8.370 nan 0.000 0.510 274 Y N -0.413 119.856 120.300 -0.052 0.000 2.499 274 Y HA 0.241 4.789 4.550 -0.004 0.000 0.253 274 Y C 1.984 177.858 175.900 -0.043 0.000 1.105 274 Y CA -0.505 57.563 58.100 -0.053 0.000 1.240 274 Y CB 0.485 38.895 38.460 -0.083 0.000 1.289 274 Y HN -0.260 nan 8.280 nan 0.000 0.534 275 K N 0.475 120.923 120.400 0.080 0.000 2.107 275 K HA -0.244 4.073 4.320 -0.004 0.000 0.211 275 K C 2.279 178.908 176.600 0.048 0.000 1.049 275 K CA 1.747 58.059 56.287 0.042 0.000 0.927 275 K CB -0.630 31.879 32.500 0.014 0.000 0.714 275 K HN 0.508 nan 8.250 nan 0.000 0.452 276 G N 1.016 109.839 108.800 0.038 0.000 2.459 276 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.217 276 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.217 276 G C 1.635 176.587 174.900 0.085 0.000 1.183 276 G CA 1.206 46.332 45.100 0.043 0.000 0.776 276 G HN 0.409 nan 8.290 nan 0.000 0.552 277 A N 0.014 122.905 122.820 0.118 0.000 1.883 277 A HA 0.020 4.337 4.320 -0.004 0.000 0.217 277 A C 2.627 180.318 177.584 0.178 0.000 1.186 277 A CA 2.088 54.232 52.037 0.178 0.000 0.624 277 A CB -0.788 18.351 19.000 0.232 0.000 0.822 277 A HN 0.309 nan 8.150 nan 0.000 0.444 278 V N 1.031 121.017 119.914 0.119 0.000 2.407 278 V HA -0.230 3.888 4.120 -0.004 0.000 0.248 278 V C 2.950 179.109 176.094 0.109 0.000 1.055 278 V CA 2.324 64.678 62.300 0.090 0.000 1.049 278 V CB -0.883 30.950 31.823 0.016 0.000 0.662 278 V HN 0.826 nan 8.190 nan 0.000 0.455 279 S N 0.826 116.576 115.700 0.084 0.000 2.423 279 S HA -0.058 4.410 4.470 -0.004 0.000 0.231 279 S C 2.026 176.671 174.600 0.075 0.000 1.014 279 S CA 1.113 59.351 58.200 0.063 0.000 0.965 279 S CB -0.328 62.894 63.200 0.037 0.000 0.785 279 S HN 0.547 nan 8.310 nan 0.000 0.495 280 A N 1.798 124.686 122.820 0.113 0.000 1.929 280 A HA 0.172 4.490 4.320 -0.004 0.000 0.216 280 A C 2.171 179.829 177.584 0.123 0.000 1.176 280 A CA 1.319 53.417 52.037 0.101 0.000 0.628 280 A CB -0.791 18.316 19.000 0.178 0.000 0.816 280 A HN 0.527 nan 8.150 nan 0.000 0.444 281 L N -0.206 121.183 121.223 0.277 0.000 2.083 281 L HA -0.146 4.192 4.340 -0.004 0.000 0.209 281 L C 2.377 179.370 176.870 0.205 0.000 1.083 281 L CA 2.045 57.101 54.840 0.360 0.000 0.752 281 L CB -0.897 41.421 42.059 0.432 0.000 0.899 281 L HN 0.444 nan 8.230 nan 0.000 0.433 282 C N -0.699 118.689 119.300 0.147 0.000 2.429 282 C HA -0.188 4.269 4.460 -0.004 0.000 0.277 282 C C 2.770 177.801 174.990 0.069 0.000 1.262 282 C CA 1.164 60.246 59.018 0.107 0.000 1.733 282 C CB -0.913 26.867 27.740 0.066 0.000 2.010 282 C HN 0.666 nan 8.230 nan 0.000 0.483 283 Q N 0.229 120.045 119.800 0.027 0.000 2.124 283 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 283 Q C 2.228 178.208 176.000 -0.034 0.000 0.977 283 Q CA 1.574 57.369 55.803 -0.014 0.000 0.850 283 Q CB -0.019 28.691 28.738 -0.047 0.000 0.901 283 Q HN 0.562 nan 8.270 nan 0.000 0.429 284 V N -0.267 119.604 119.914 -0.072 0.000 2.261 284 V HA -0.260 3.857 4.120 -0.004 0.000 0.246 284 V C 2.249 178.364 176.094 0.035 0.000 1.047 284 V CA 1.621 63.862 62.300 -0.098 0.000 1.015 284 V CB -0.420 31.280 31.823 -0.205 0.000 0.642 284 V HN 0.249 nan 8.190 nan 0.000 0.446 285 V N 0.593 120.573 119.914 0.110 0.000 2.343 285 V HA -0.230 3.888 4.120 -0.004 0.000 0.247 285 V C 2.268 178.457 176.094 0.159 0.000 1.051 285 V CA 2.035 64.444 62.300 0.181 0.000 1.036 285 V CB -0.915 31.063 31.823 0.258 0.000 0.654 285 V HN 0.572 nan 8.190 nan 0.000 0.451 286 N N 0.273 119.043 118.700 0.117 0.000 2.289 286 N HA -0.142 4.595 4.740 -0.004 0.000 0.184 286 N C 1.781 177.357 175.510 0.111 0.000 1.016 286 N CA 1.181 54.292 53.050 0.103 0.000 0.872 286 N CB -0.210 38.318 38.487 0.069 0.000 0.973 286 N HN 0.553 nan 8.380 nan 0.000 0.433 287 K N 0.751 121.198 120.400 0.078 0.000 2.116 287 K HA 0.019 4.337 4.320 -0.004 0.000 0.203 287 K C 1.913 178.593 176.600 0.135 0.000 1.052 287 K CA 0.664 56.995 56.287 0.075 0.000 0.952 287 K CB 0.009 32.512 32.500 0.005 0.000 0.729 287 K HN 0.275 nan 8.250 nan 0.000 0.446 288 Q N 0.670 120.542 119.800 0.121 0.000 2.224 288 Q HA -0.050 4.287 4.340 -0.004 0.000 0.203 288 Q C 2.104 178.196 176.000 0.153 0.000 0.970 288 Q CA 0.801 56.679 55.803 0.125 0.000 0.865 288 Q CB 0.034 28.846 28.738 0.125 0.000 0.922 288 Q HN 0.296 nan 8.270 nan 0.000 0.445 289 L N -0.478 120.852 121.223 0.178 0.000 2.056 289 L HA -0.155 4.183 4.340 -0.004 0.000 0.207 289 L C 2.221 179.196 176.870 0.175 0.000 1.078 289 L CA 0.930 55.875 54.840 0.175 0.000 0.749 289 L CB -0.302 41.818 42.059 0.101 0.000 0.901 289 L HN 0.209 nan 8.230 nan 0.000 0.433 290 F N 0.815 120.800 119.950 0.058 0.000 2.102 290 F HA -0.298 4.226 4.527 -0.004 0.000 0.298 290 F C 2.630 178.453 175.800 0.038 0.000 1.105 290 F CA 1.757 59.786 58.000 0.047 0.000 1.239 290 F CB -0.151 38.865 39.000 0.027 0.000 0.991 290 F HN 0.045 nan 8.300 nan 0.000 0.474 291 Q N -0.272 119.682 119.800 0.255 0.000 2.135 291 Q HA -0.279 4.058 4.340 -0.004 0.000 0.204 291 Q C 2.367 178.388 176.000 0.034 0.000 0.981 291 Q CA 2.110 57.998 55.803 0.141 0.000 0.856 291 Q CB -0.357 28.455 28.738 0.122 0.000 0.902 291 Q HN 0.568 nan 8.270 nan 0.000 0.425 292 M N 0.114 119.733 119.600 0.031 0.000 2.117 292 M HA -0.180 4.297 4.480 -0.004 0.000 0.262 292 M C 1.896 178.164 176.300 -0.053 0.000 1.065 292 M CA 1.323 56.636 55.300 0.022 0.000 1.114 292 M CB 0.060 32.685 32.600 0.043 0.000 1.361 292 M HN 0.099 nan 8.290 nan 0.000 0.408 293 V N 0.806 120.627 119.914 -0.155 0.000 2.407 293 V HA -0.227 3.891 4.120 -0.004 0.000 0.248 293 V C 2.286 178.214 176.094 -0.276 0.000 1.055 293 V CA 1.740 63.875 62.300 -0.275 0.000 1.049 293 V CB -0.819 30.846 31.823 -0.264 0.000 0.662 293 V HN 0.471 nan 8.190 nan 0.000 0.455 294 E N -0.707 119.350 120.200 -0.239 0.000 2.208 294 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 294 E C 1.948 178.477 176.600 -0.118 0.000 0.988 294 E CA 1.081 57.376 56.400 -0.175 0.000 0.828 294 E CB -0.381 29.248 29.700 -0.120 0.000 0.763 294 E HN 0.800 nan 8.360 nan 0.000 0.478 295 Y N 1.614 121.781 120.300 -0.222 0.000 2.114 295 Y HA -0.169 4.379 4.550 -0.004 0.000 0.284 295 Y C 2.259 177.962 175.900 -0.329 0.000 1.143 295 Y CA 1.777 59.740 58.100 -0.228 0.000 1.135 295 Y CB -0.648 37.684 38.460 -0.212 0.000 0.980 295 Y HN -0.024 nan 8.280 nan 0.000 0.499 296 A N 1.105 123.473 122.820 -0.753 0.000 1.933 296 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 296 A C 2.395 179.478 177.584 -0.834 0.000 1.175 296 A CA 1.909 53.208 52.037 -1.231 0.000 0.628 296 A CB -0.952 17.058 19.000 -1.649 0.000 0.814 296 A HN 0.621 nan 8.150 nan 0.000 0.444 297 R N -0.707 119.533 120.500 -0.434 0.000 2.127 297 R HA -0.079 4.258 4.340 -0.004 0.000 0.238 297 R C 1.809 178.040 176.300 -0.114 0.000 1.134 297 R CA 2.104 58.131 56.100 -0.120 0.000 0.975 297 R CB -0.329 29.916 30.300 -0.091 0.000 0.865 297 R HN 0.525 nan 8.270 nan 0.000 0.447 298 M N -0.115 119.360 119.600 -0.209 0.000 2.514 298 M HA 0.117 4.594 4.480 -0.004 0.000 0.258 298 M C 0.114 176.279 176.300 -0.225 0.000 1.119 298 M CA -0.009 55.187 55.300 -0.173 0.000 1.111 298 M CB 0.283 32.801 32.600 -0.137 0.000 1.390 298 M HN 0.086 nan 8.290 nan 0.000 0.475 299 M N 1.681 121.071 119.600 -0.350 0.000 2.249 299 M HA 0.134 4.611 4.480 -0.004 0.000 0.340 299 M C -2.113 174.096 176.300 -0.152 0.000 1.166 299 M CA -1.958 53.144 55.300 -0.331 0.000 1.115 299 M CB -0.848 31.444 32.600 -0.513 0.000 1.606 299 M HN -0.246 nan 8.290 nan 0.000 0.448 300 P HA -0.079 nan 4.420 nan 0.000 0.258 300 P C 0.042 177.307 177.300 -0.059 0.000 1.172 300 P CA 0.867 63.763 63.100 -0.339 0.000 0.762 300 P CB 0.079 31.326 31.700 -0.754 0.000 0.764 301 H N 0.249 119.346 119.070 0.045 0.000 3.906 301 H HA -0.244 4.310 4.556 -0.004 0.000 0.179 301 H C 1.146 176.524 175.328 0.083 0.000 0.941 301 H CA 1.331 57.414 56.048 0.058 0.000 1.232 301 H CB -2.015 27.774 29.762 0.045 0.000 1.037 301 H HN 0.477 nan 8.280 nan 0.000 0.362 302 F N 1.526 121.542 119.950 0.110 0.000 2.126 302 F HA -0.045 4.479 4.527 -0.005 0.000 0.299 302 F C 2.367 178.172 175.800 0.007 0.000 1.096 302 F CA 2.019 60.056 58.000 0.062 0.000 1.255 302 F CB -0.117 38.850 39.000 -0.055 0.000 0.997 302 F HN 0.227 nan 8.300 nan 0.000 0.479 303 A N -0.505 122.380 122.820 0.108 0.000 2.252 303 A HA -0.001 4.316 4.320 -0.004 0.000 0.207 303 A C 1.685 179.245 177.584 -0.041 0.000 1.194 303 A CA 0.510 52.555 52.037 0.015 0.000 0.809 303 A CB -0.432 18.608 19.000 0.066 0.000 0.814 303 A HN 0.516 nan 8.150 nan 0.000 0.482 304 Q N -0.362 119.417 119.800 -0.034 0.000 2.373 304 Q HA 0.109 4.447 4.340 -0.004 0.000 0.210 304 Q C 1.089 177.046 176.000 -0.072 0.000 0.913 304 Q CA 0.848 56.640 55.803 -0.018 0.000 0.911 304 Q CB -1.112 27.662 28.738 0.060 0.000 1.040 304 Q HN 0.611 nan 8.270 nan 0.000 0.521 305 V N 0.629 120.462 119.914 -0.134 0.000 3.003 305 V HA 0.322 4.439 4.120 -0.004 0.000 0.305 305 V C -2.207 173.798 176.094 -0.147 0.000 1.078 305 V CA -1.989 60.225 62.300 -0.144 0.000 1.083 305 V CB -0.130 31.584 31.823 -0.182 0.000 1.039 305 V HN -0.021 nan 8.190 nan 0.000 0.481 306 P HA 0.022 nan 4.420 nan 0.000 0.267 306 P C 1.068 178.301 177.300 -0.111 0.000 1.201 306 P CA 0.060 63.107 63.100 -0.088 0.000 0.775 306 P CB 0.742 32.405 31.700 -0.062 0.000 0.854 307 L N 1.180 122.355 121.223 -0.081 0.000 2.079 307 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 307 L C 1.929 178.765 176.870 -0.056 0.000 1.081 307 L CA 1.709 56.506 54.840 -0.072 0.000 0.752 307 L CB -0.570 41.469 42.059 -0.034 0.000 0.896 307 L HN 0.361 nan 8.230 nan 0.000 0.433 308 D N -0.050 120.327 120.400 -0.039 0.000 2.149 308 D HA -0.199 4.438 4.640 -0.004 0.000 0.198 308 D C 1.694 177.977 176.300 -0.028 0.000 0.990 308 D CA 1.253 55.242 54.000 -0.018 0.000 0.839 308 D CB -0.146 40.648 40.800 -0.010 0.000 0.948 308 D HN 0.350 nan 8.370 nan 0.000 0.460 309 D N 0.466 120.826 120.400 -0.066 0.000 2.149 309 D HA -0.086 4.551 4.640 -0.004 0.000 0.201 309 D C 2.124 178.348 176.300 -0.125 0.000 0.972 309 D CA 0.565 54.516 54.000 -0.081 0.000 0.835 309 D CB -0.165 40.572 40.800 -0.105 0.000 0.966 309 D HN 0.348 nan 8.370 nan 0.000 0.476 310 Q N 0.193 119.857 119.800 -0.226 0.000 2.124 310 Q HA -0.082 4.255 4.340 -0.004 0.000 0.202 310 Q C 2.341 178.354 176.000 0.022 0.000 0.977 310 Q CA 0.754 56.367 55.803 -0.316 0.000 0.850 310 Q CB 0.103 28.597 28.738 -0.407 0.000 0.901 310 Q HN 0.143 nan 8.270 nan 0.000 0.429 311 V N 1.030 120.954 119.914 0.017 0.000 2.307 311 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 311 V C 2.113 178.266 176.094 0.100 0.000 1.045 311 V CA 1.558 63.906 62.300 0.081 0.000 1.024 311 V CB -0.392 31.490 31.823 0.099 0.000 0.651 311 V HN 0.356 nan 8.190 nan 0.000 0.449 312 I N -0.513 120.101 120.570 0.073 0.000 2.286 312 I HA -0.248 3.919 4.170 -0.004 0.000 0.248 312 I C 2.295 178.470 176.117 0.097 0.000 1.115 312 I CA 1.483 62.836 61.300 0.088 0.000 1.392 312 I CB -0.291 37.744 38.000 0.058 0.000 1.065 312 I HN 0.270 nan 8.210 nan 0.000 0.418 313 L N 0.106 121.383 121.223 0.090 0.000 2.046 313 L HA -0.218 4.119 4.340 -0.004 0.000 0.208 313 L C 2.511 179.432 176.870 0.085 0.000 1.077 313 L CA 1.343 56.255 54.840 0.122 0.000 0.747 313 L CB -0.496 41.699 42.059 0.226 0.000 0.896 313 L HN 0.250 nan 8.230 nan 0.000 0.432 314 L N -0.232 120.986 121.223 -0.008 0.000 2.093 314 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 314 L C 2.639 179.533 176.870 0.040 0.000 1.085 314 L CA 0.963 55.646 54.840 -0.263 0.000 0.755 314 L CB -0.388 41.071 42.059 -1.000 0.000 0.904 314 L HN 0.182 nan 8.230 nan 0.000 0.435 315 K N 0.714 121.254 120.400 0.234 0.000 2.147 315 K HA -0.114 4.203 4.320 -0.004 0.000 0.205 315 K C 1.856 178.715 176.600 0.432 0.000 1.049 315 K CA 1.516 58.089 56.287 0.478 0.000 0.936 315 K CB -0.129 32.572 32.500 0.335 0.000 0.722 315 K HN 0.238 nan 8.250 nan 0.000 0.446 316 A N -0.367 122.603 122.820 0.251 0.000 1.984 316 A HA 0.278 4.596 4.320 -0.004 0.000 0.214 316 A C 2.115 179.770 177.584 0.118 0.000 1.173 316 A CA 1.103 53.240 52.037 0.166 0.000 0.673 316 A CB -0.333 18.733 19.000 0.109 0.000 0.830 316 A HN 0.357 nan 8.150 nan 0.000 0.453 317 A N -0.523 122.376 122.820 0.131 0.000 2.169 317 A HA 0.162 4.479 4.320 -0.004 0.000 0.210 317 A C 1.868 179.511 177.584 0.098 0.000 1.168 317 A CA 0.600 52.679 52.037 0.072 0.000 0.813 317 A CB -0.803 18.220 19.000 0.039 0.000 0.861 317 A HN 0.916 nan 8.150 nan 0.000 0.481 318 W N 1.192 122.515 121.300 0.039 0.000 2.290 318 W HA -0.294 4.363 4.660 -0.004 0.000 0.323 318 W C 1.323 177.887 176.519 0.074 0.000 1.260 318 W CA 1.756 59.142 57.345 0.069 0.000 1.266 318 W CB -1.281 28.287 29.460 0.181 0.000 1.149 318 W HN 0.280 nan 8.180 nan 0.000 0.482 319 I N 1.501 121.628 120.570 -0.739 0.000 2.226 319 I HA -0.294 3.874 4.170 -0.004 0.000 0.245 319 I C 2.677 178.636 176.117 -0.263 0.000 1.100 319 I CA 2.094 62.960 61.300 -0.723 0.000 1.374 319 I CB -0.672 36.794 38.000 -0.890 0.000 1.057 319 I HN 0.036 nan 8.210 nan 0.000 0.413 320 E N 0.741 120.830 120.200 -0.185 0.000 2.153 320 E HA -0.183 4.164 4.350 -0.004 0.000 0.194 320 E C 2.329 178.897 176.600 -0.054 0.000 0.988 320 E CA 1.023 57.367 56.400 -0.093 0.000 0.811 320 E CB -0.067 29.593 29.700 -0.066 0.000 0.746 320 E HN 0.501 nan 8.360 nan 0.000 0.466 321 L N 0.570 121.774 121.223 -0.032 0.000 2.072 321 L HA -0.158 4.179 4.340 -0.004 0.000 0.205 321 L C 2.420 179.279 176.870 -0.018 0.000 1.079 321 L CA 0.759 55.580 54.840 -0.031 0.000 0.752 321 L CB -0.308 41.742 42.059 -0.014 0.000 0.906 321 L HN 0.175 nan 8.230 nan 0.000 0.436 322 L N -0.353 120.888 121.223 0.030 0.000 2.027 322 L HA -0.221 4.116 4.340 -0.004 0.000 0.206 322 L C 2.500 179.395 176.870 0.042 0.000 1.074 322 L CA 1.440 56.319 54.840 0.065 0.000 0.745 322 L CB -0.440 41.702 42.059 0.139 0.000 0.898 322 L HN 0.230 nan 8.230 nan 0.000 0.433 323 I N 0.041 120.617 120.570 0.010 0.000 2.361 323 I HA -0.255 3.912 4.170 -0.004 0.000 0.251 323 I C 2.768 178.898 176.117 0.021 0.000 1.133 323 I CA 0.960 62.268 61.300 0.013 0.000 1.413 323 I CB -0.402 37.589 38.000 -0.016 0.000 1.073 323 I HN 0.205 nan 8.210 nan 0.000 0.424 324 A N 0.912 123.735 122.820 0.005 0.000 1.930 324 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 324 A C 2.026 179.641 177.584 0.051 0.000 1.175 324 A CA 2.049 54.093 52.037 0.011 0.000 0.627 324 A CB -0.904 18.076 19.000 -0.033 0.000 0.815 324 A HN 0.476 nan 8.150 nan 0.000 0.443 325 N N -0.253 118.470 118.700 0.037 0.000 2.188 325 N HA -0.116 4.621 4.740 -0.004 0.000 0.184 325 N C 1.766 177.370 175.510 0.157 0.000 1.018 325 N CA 1.507 54.608 53.050 0.085 0.000 0.858 325 N CB -0.210 38.300 38.487 0.038 0.000 0.989 325 N HN 0.476 nan 8.380 nan 0.000 0.426 326 V N -1.102 118.881 119.914 0.115 0.000 2.453 326 V HA 0.031 4.149 4.120 -0.004 0.000 0.247 326 V C 2.137 178.288 176.094 0.095 0.000 1.048 326 V CA 1.576 63.944 62.300 0.113 0.000 1.049 326 V CB -0.975 30.901 31.823 0.087 0.000 0.672 326 V HN 0.184 nan 8.190 nan 0.000 0.457 327 A N 0.363 123.234 122.820 0.084 0.000 1.908 327 A HA -0.219 4.098 4.320 -0.004 0.000 0.218 327 A C 2.147 179.796 177.584 0.108 0.000 1.181 327 A CA 1.924 53.999 52.037 0.064 0.000 0.627 327 A CB -1.191 17.844 19.000 0.058 0.000 0.818 327 A HN 0.904 nan 8.150 nan 0.000 0.445 328 W N 0.204 121.484 121.300 -0.034 0.000 2.358 328 W HA -0.210 4.447 4.660 -0.004 0.000 0.303 328 W C 1.912 178.396 176.519 -0.058 0.000 1.208 328 W CA 1.701 59.020 57.345 -0.042 0.000 1.274 328 W CB -0.504 28.930 29.460 -0.043 0.000 1.138 328 W HN 0.399 nan 8.180 nan 0.000 0.515 329 C N 0.665 119.948 119.300 -0.028 0.000 2.453 329 C HA -0.144 4.313 4.460 -0.004 0.000 0.277 329 C C 2.863 177.688 174.990 -0.275 0.000 1.262 329 C CA 1.689 60.587 59.018 -0.200 0.000 1.718 329 C CB -1.320 26.434 27.740 0.024 0.000 2.031 329 C HN 0.316 nan 8.230 nan 0.000 0.480 330 S N 0.954 116.616 115.700 -0.062 0.000 2.528 330 S HA -0.048 4.419 4.470 -0.004 0.000 0.244 330 S C 1.420 175.953 174.600 -0.112 0.000 0.982 330 S CA 0.844 59.051 58.200 0.011 0.000 0.953 330 S CB -0.489 62.727 63.200 0.026 0.000 0.754 330 S HN 0.589 nan 8.310 nan 0.000 0.529 331 I N 0.746 121.181 120.570 -0.225 0.000 2.394 331 I HA -0.141 4.027 4.170 -0.004 0.000 0.251 331 I C 2.060 178.026 176.117 -0.251 0.000 1.136 331 I CA 0.689 61.848 61.300 -0.234 0.000 1.425 331 I CB -0.500 37.298 38.000 -0.336 0.000 1.079 331 I HN 0.180 nan 8.210 nan 0.000 0.425 332 V N 1.104 120.800 119.914 -0.364 0.000 2.255 332 V HA -0.339 3.778 4.120 -0.004 0.000 0.247 332 V C 2.719 178.694 176.094 -0.199 0.000 1.051 332 V CA 2.349 64.435 62.300 -0.357 0.000 1.018 332 V CB -1.132 30.341 31.823 -0.583 0.000 0.641 332 V HN 0.646 nan 8.190 nan 0.000 0.445 333 S N 0.335 115.969 115.700 -0.109 0.000 2.380 333 S HA -0.194 4.273 4.470 -0.004 0.000 0.229 333 S C 1.142 175.762 174.600 0.034 0.000 1.043 333 S CA 1.180 59.436 58.200 0.093 0.000 1.038 333 S CB -1.018 62.328 63.200 0.243 0.000 0.872 333 S HN 0.448 nan 8.310 nan 0.000 0.456 363 Q N 0.417 120.402 119.800 0.309 0.000 2.304 363 Q HA 0.798 5.135 4.340 -0.004 0.000 0.270 363 Q C -1.619 174.422 176.000 0.068 0.000 1.035 363 Q CA -0.969 54.926 55.803 0.153 0.000 0.781 363 Q CB 1.954 30.711 28.738 0.031 0.000 1.261 363 Q HN 0.517 nan 8.270 nan 0.000 0.444 364 L N 4.226 125.438 121.223 -0.018 0.000 2.305 364 L HA 0.561 4.899 4.340 -0.004 0.000 0.284 364 L C -1.728 175.060 176.870 -0.137 0.000 1.013 364 L CA -0.065 54.728 54.840 -0.079 0.000 0.819 364 L CB 0.796 42.751 42.059 -0.174 0.000 1.227 364 L HN 0.504 nan 8.230 nan 0.000 0.417 365 F N 5.123 125.008 119.950 -0.108 0.000 2.404 365 F HA 0.356 4.881 4.527 -0.004 0.000 0.339 365 F C 0.674 176.447 175.800 -0.044 0.000 1.105 365 F CA -0.385 57.553 58.000 -0.102 0.000 1.087 365 F CB 1.366 40.320 39.000 -0.077 0.000 1.143 365 F HN 0.355 nan 8.300 nan 0.000 0.491 366 L N 1.782 123.085 121.223 0.132 0.000 2.470 366 L HA 0.248 4.586 4.340 -0.004 0.000 0.219 366 L C 0.296 177.293 176.870 0.211 0.000 1.071 366 L CA 0.613 55.561 54.840 0.179 0.000 0.850 366 L CB -0.495 41.714 42.059 0.250 0.000 1.040 366 L HN 0.556 nan 8.230 nan 0.000 0.475 367 N N -2.421 116.431 118.700 0.254 0.000 3.229 367 N HA 0.410 5.147 4.740 -0.004 0.000 0.315 367 N C 0.062 175.719 175.510 0.246 0.000 1.520 367 N CA 0.077 53.255 53.050 0.212 0.000 0.769 367 N CB 0.713 39.315 38.487 0.192 0.000 1.766 367 N HN -0.157 nan 8.380 nan 0.000 0.618 368 Q N -0.076 119.821 119.800 0.162 0.000 2.247 368 Q HA 0.250 4.587 4.340 -0.004 0.000 0.234 368 Q C 0.701 176.810 176.000 0.182 0.000 0.899 368 Q CA 0.679 56.544 55.803 0.103 0.000 0.951 368 Q CB -0.669 28.093 28.738 0.040 0.000 1.057 368 Q HN 0.649 nan 8.270 nan 0.000 0.444 369 S N -2.816 113.071 115.700 0.312 0.000 4.026 369 S HA 0.194 4.661 4.470 -0.004 0.000 0.198 369 S C 0.143 174.866 174.600 0.205 0.000 1.069 369 S CA 0.042 58.405 58.200 0.272 0.000 1.200 369 S CB -0.516 62.785 63.200 0.169 0.000 1.385 369 S HN 0.584 nan 8.310 nan 0.000 0.449 370 F N 5.458 125.405 119.950 -0.005 0.000 2.533 370 F HA 0.623 5.148 4.527 -0.004 0.000 0.378 370 F C 0.506 176.097 175.800 -0.348 0.000 1.070 370 F CA 0.385 58.286 58.000 -0.164 0.000 1.172 370 F CB 0.522 39.438 39.000 -0.139 0.000 1.085 370 F HN 0.599 nan 8.300 nan 0.000 0.552 371 S N 4.953 120.099 115.700 -0.923 0.000 2.851 371 S HA 0.759 5.226 4.470 -0.004 0.000 0.317 371 S C -1.735 172.225 174.600 -1.066 0.000 1.144 371 S CA -0.659 56.884 58.200 -1.096 0.000 0.862 371 S CB 2.173 64.453 63.200 -1.534 0.000 1.259 371 S HN 0.428 nan 8.310 nan 0.000 0.564 372 Y N -0.174 119.760 120.300 -0.610 0.000 2.519 372 Y HA 0.485 5.032 4.550 -0.004 0.000 0.336 372 Y C -0.258 175.446 175.900 -0.327 0.000 1.089 372 Y CA -0.985 56.875 58.100 -0.400 0.000 1.025 372 Y CB 1.341 39.693 38.460 -0.181 0.000 1.318 372 Y HN 0.746 nan 8.280 nan 0.000 0.452 373 H N 1.343 120.455 119.070 0.069 0.000 2.483 373 H HA 0.262 4.815 4.556 -0.004 0.000 0.338 373 H C 1.034 176.187 175.328 -0.293 0.000 1.152 373 H CA -0.506 55.524 56.048 -0.030 0.000 1.264 373 H CB 1.824 31.553 29.762 -0.055 0.000 1.510 373 H HN 0.573 nan 8.280 nan 0.000 0.530 374 R N 2.200 122.527 120.500 -0.289 0.000 2.134 374 R HA -0.207 4.131 4.340 -0.004 0.000 0.248 374 R C 1.400 177.418 176.300 -0.470 0.000 1.143 374 R CA 2.188 57.840 56.100 -0.746 0.000 0.957 374 R CB -0.685 29.423 30.300 -0.321 0.000 0.867 374 R HN 0.765 nan 8.270 nan 0.000 0.441 375 N N -0.374 118.190 118.700 -0.227 0.000 2.430 375 N HA -0.102 4.636 4.740 -0.004 0.000 0.186 375 N C 0.959 176.355 175.510 -0.189 0.000 1.032 375 N CA 1.458 54.406 53.050 -0.171 0.000 0.893 375 N CB -0.194 38.229 38.487 -0.106 0.000 0.957 375 N HN 0.222 nan 8.380 nan 0.000 0.442 376 S N 0.327 115.892 115.700 -0.225 0.000 2.458 376 S HA 0.229 4.697 4.470 -0.004 0.000 0.223 376 S C 2.115 176.516 174.600 -0.332 0.000 1.019 376 S CA 0.415 58.457 58.200 -0.263 0.000 0.937 376 S CB 0.079 63.117 63.200 -0.269 0.000 0.788 376 S HN 0.607 nan 8.310 nan 0.000 0.511 377 A N 1.561 124.162 122.820 -0.365 0.000 1.935 377 A HA 0.202 4.519 4.320 -0.004 0.000 0.214 377 A C 1.903 179.349 177.584 -0.229 0.000 1.178 377 A CA 0.530 52.391 52.037 -0.292 0.000 0.640 377 A CB -0.580 18.223 19.000 -0.328 0.000 0.825 377 A HN 0.439 nan 8.150 nan 0.000 0.447 378 I N -0.017 120.409 120.570 -0.240 0.000 2.423 378 I HA -0.307 3.861 4.170 -0.004 0.000 0.254 378 I C 2.269 178.295 176.117 -0.152 0.000 1.151 378 I CA 1.432 62.634 61.300 -0.164 0.000 1.421 378 I CB -0.251 37.660 38.000 -0.148 0.000 1.079 378 I HN 0.320 nan 8.210 nan 0.000 0.431 379 K N 1.238 121.520 120.400 -0.196 0.000 1.991 379 K HA -0.025 4.293 4.320 -0.004 0.000 0.207 379 K C 2.067 178.530 176.600 -0.227 0.000 1.045 379 K CA 1.466 57.623 56.287 -0.217 0.000 0.937 379 K CB -0.331 31.989 32.500 -0.301 0.000 0.720 379 K HN 0.236 nan 8.250 nan 0.000 0.438 380 A N 0.464 123.127 122.820 -0.261 0.000 2.239 380 A HA 0.163 4.480 4.320 -0.004 0.000 0.209 380 A C 1.496 179.024 177.584 -0.093 0.000 1.171 380 A CA 0.952 52.848 52.037 -0.235 0.000 0.768 380 A CB -0.783 18.054 19.000 -0.272 0.000 0.790 380 A HN 0.530 nan 8.150 nan 0.000 0.478 381 G N -1.476 107.269 108.800 -0.092 0.000 2.205 381 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.261 381 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.261 381 G C 0.774 175.624 174.900 -0.084 0.000 0.980 381 G CA 0.796 45.863 45.100 -0.054 0.000 0.632 381 G HN 1.677 nan 8.290 nan 0.000 0.533 382 V N 0.325 120.178 119.914 -0.102 0.000 3.067 382 V HA 0.624 4.742 4.120 -0.004 0.000 0.388 382 V C 1.564 177.668 176.094 0.018 0.000 1.330 382 V CA 0.960 63.206 62.300 -0.091 0.000 1.501 382 V CB -0.281 31.500 31.823 -0.070 0.000 1.382 382 V HN 0.833 nan 8.190 nan 0.000 0.532 383 S N 0.351 116.054 115.700 0.006 0.000 2.496 383 S HA 0.191 4.659 4.470 -0.004 0.000 0.224 383 S C 1.917 176.590 174.600 0.121 0.000 0.996 383 S CA 0.703 58.921 58.200 0.030 0.000 0.927 383 S CB 0.232 63.410 63.200 -0.036 0.000 0.774 383 S HN 0.948 nan 8.310 nan 0.000 0.524 384 A N 2.820 125.705 122.820 0.108 0.000 1.841 384 A HA 0.137 4.455 4.320 -0.004 0.000 0.214 384 A C 2.136 179.803 177.584 0.138 0.000 1.195 384 A CA 1.275 53.381 52.037 0.116 0.000 0.611 384 A CB -0.902 18.165 19.000 0.112 0.000 0.835 384 A HN 0.486 nan 8.150 nan 0.000 0.443 385 I N -1.637 119.027 120.570 0.156 0.000 2.118 385 I HA -0.295 3.872 4.170 -0.004 0.000 0.241 385 I C 2.414 178.617 176.117 0.144 0.000 1.070 385 I CA 2.065 63.450 61.300 0.142 0.000 1.327 385 I CB -0.563 37.536 38.000 0.166 0.000 1.034 385 I HN 0.439 nan 8.210 nan 0.000 0.405 386 F N 2.196 122.170 119.950 0.041 0.000 2.063 386 F HA -0.341 4.183 4.527 -0.004 0.000 0.298 386 F C 2.275 178.096 175.800 0.034 0.000 1.109 386 F CA 2.141 60.163 58.000 0.036 0.000 1.212 386 F CB -0.398 38.614 39.000 0.020 0.000 0.973 386 F HN 0.117 nan 8.300 nan 0.000 0.480 387 D N 0.149 120.734 120.400 0.308 0.000 2.104 387 D HA -0.183 4.455 4.640 -0.004 0.000 0.194 387 D C 2.328 178.658 176.300 0.051 0.000 0.994 387 D CA 1.721 55.833 54.000 0.186 0.000 0.830 387 D CB -0.343 40.560 40.800 0.172 0.000 0.959 387 D HN 0.472 nan 8.370 nan 0.000 0.452 388 R N 0.448 120.975 120.500 0.044 0.000 2.148 388 R HA 0.056 4.393 4.340 -0.004 0.000 0.223 388 R C 2.511 178.800 176.300 -0.019 0.000 1.088 388 R CA 0.401 56.509 56.100 0.014 0.000 0.985 388 R CB -0.362 29.951 30.300 0.022 0.000 0.880 388 R HN 0.240 nan 8.270 nan 0.000 0.451 389 I N 1.742 122.283 120.570 -0.048 0.000 2.142 389 I HA -0.287 3.880 4.170 -0.004 0.000 0.240 389 I C 2.357 178.420 176.117 -0.089 0.000 1.078 389 I CA 1.561 62.819 61.300 -0.071 0.000 1.343 389 I CB -0.311 37.625 38.000 -0.107 0.000 1.046 389 I HN 0.089 nan 8.210 nan 0.000 0.405 390 L N -0.389 120.743 121.223 -0.151 0.000 2.056 390 L HA -0.174 4.164 4.340 -0.004 0.000 0.207 390 L C 2.749 179.587 176.870 -0.053 0.000 1.078 390 L CA 1.231 55.998 54.840 -0.122 0.000 0.749 390 L CB -0.699 41.254 42.059 -0.177 0.000 0.901 390 L HN 0.228 nan 8.230 nan 0.000 0.433 391 S N -0.036 115.644 115.700 -0.033 0.000 2.348 391 S HA -0.204 4.264 4.470 -0.004 0.000 0.221 391 S C 1.849 176.446 174.600 -0.005 0.000 1.033 391 S CA 1.638 59.834 58.200 -0.006 0.000 1.010 391 S CB -0.074 63.133 63.200 0.011 0.000 0.891 391 S HN 0.456 nan 8.310 nan 0.000 0.442 392 E N -0.369 119.827 120.200 -0.007 0.000 2.400 392 E HA 0.170 4.517 4.350 -0.004 0.000 0.195 392 E C 1.734 178.331 176.600 -0.004 0.000 1.012 392 E CA 0.276 56.674 56.400 -0.004 0.000 0.875 392 E CB 0.200 29.898 29.700 -0.003 0.000 0.859 392 E HN 0.481 nan 8.360 nan 0.000 0.498 393 L N -0.461 120.758 121.223 -0.008 0.000 2.630 393 L HA 0.075 4.412 4.340 -0.004 0.000 0.180 393 L C 2.373 179.249 176.870 0.010 0.000 1.221 393 L CA 0.195 55.037 54.840 0.003 0.000 0.853 393 L CB -0.463 41.598 42.059 0.004 0.000 1.172 393 L HN -0.082 nan 8.230 nan 0.000 0.508 394 S N 0.387 116.084 115.700 -0.005 0.000 2.359 394 S HA -0.200 4.268 4.470 -0.004 0.000 0.222 394 S C 1.985 176.576 174.600 -0.015 0.000 1.038 394 S CA 1.669 59.861 58.200 -0.014 0.000 1.051 394 S CB -0.433 62.740 63.200 -0.045 0.000 0.944 394 S HN 0.150 nan 8.310 nan 0.000 0.433 395 V N 2.065 121.968 119.914 -0.017 0.000 2.255 395 V HA -0.227 3.891 4.120 -0.004 0.000 0.247 395 V C 2.299 178.392 176.094 -0.002 0.000 1.051 395 V CA 1.791 64.084 62.300 -0.011 0.000 1.018 395 V CB -0.591 31.228 31.823 -0.007 0.000 0.641 395 V HN 0.445 nan 8.190 nan 0.000 0.445 396 K N -0.803 119.599 120.400 0.003 0.000 2.147 396 K HA -0.108 4.209 4.320 -0.004 0.000 0.205 396 K C 2.149 178.761 176.600 0.019 0.000 1.049 396 K CA 1.435 57.727 56.287 0.008 0.000 0.936 396 K CB -0.234 32.269 32.500 0.005 0.000 0.722 396 K HN 0.420 nan 8.250 nan 0.000 0.446 397 M N 0.735 120.354 119.600 0.031 0.000 2.099 397 M HA -0.169 4.309 4.480 -0.004 0.000 0.262 397 M C 2.378 178.713 176.300 0.058 0.000 1.067 397 M CA 1.531 56.870 55.300 0.065 0.000 1.124 397 M CB -0.227 32.441 32.600 0.112 0.000 1.353 397 M HN 0.034 nan 8.290 nan 0.000 0.410 398 K N 0.728 121.140 120.400 0.021 0.000 2.009 398 K HA -0.227 4.090 4.320 -0.004 0.000 0.210 398 K C 2.141 178.749 176.600 0.015 0.000 1.049 398 K CA 1.664 57.951 56.287 -0.000 0.000 0.929 398 K CB -0.223 32.257 32.500 -0.033 0.000 0.714 398 K HN 0.160 nan 8.250 nan 0.000 0.440 399 R N 0.602 121.109 120.500 0.011 0.000 2.139 399 R HA -0.124 4.213 4.340 -0.004 0.000 0.243 399 R C 1.973 178.285 176.300 0.019 0.000 1.145 399 R CA 1.429 57.537 56.100 0.012 0.000 0.976 399 R CB -0.146 30.158 30.300 0.008 0.000 0.866 399 R HN 0.292 nan 8.270 nan 0.000 0.449 400 L N 0.455 121.693 121.223 0.025 0.000 2.509 400 L HA 0.066 4.404 4.340 -0.004 0.000 0.222 400 L C -0.009 176.890 176.870 0.048 0.000 1.123 400 L CA 0.077 54.929 54.840 0.020 0.000 0.856 400 L CB 0.021 42.086 42.059 0.011 0.000 0.985 400 L HN 0.296 nan 8.230 nan 0.000 0.456 401 N N 0.560 119.305 118.700 0.076 0.000 2.780 401 N HA -0.179 4.559 4.740 -0.004 0.000 0.248 401 N C -0.159 175.458 175.510 0.178 0.000 1.102 401 N CA 0.378 53.501 53.050 0.121 0.000 0.697 401 N CB -1.460 37.117 38.487 0.150 0.000 1.028 401 N HN 0.108 nan 8.380 nan 0.000 0.554 402 L N 1.888 123.218 121.223 0.177 0.000 2.540 402 L HA 0.052 4.390 4.340 -0.004 0.000 0.276 402 L C 0.805 177.879 176.870 0.340 0.000 1.212 402 L CA 0.362 55.337 54.840 0.225 0.000 0.893 402 L CB 0.438 42.632 42.059 0.224 0.000 1.138 402 L HN 0.239 nan 8.230 nan 0.000 0.491 403 D N 2.909 123.465 120.400 0.261 0.000 2.442 403 D HA 0.353 4.990 4.640 -0.004 0.000 0.254 403 D C 0.761 177.037 176.300 -0.041 0.000 1.069 403 D CA -0.591 53.557 54.000 0.247 0.000 1.017 403 D CB 0.648 41.595 40.800 0.246 0.000 1.172 403 D HN 0.437 nan 8.370 nan 0.000 0.561 404 R N -0.537 119.888 120.500 -0.126 0.000 2.091 404 R HA -0.079 4.258 4.340 -0.004 0.000 0.238 404 R C 1.931 178.036 176.300 -0.326 0.000 1.136 404 R CA 0.823 56.668 56.100 -0.424 0.000 0.959 404 R CB -0.347 29.815 30.300 -0.230 0.000 0.856 404 R HN 0.329 nan 8.270 nan 0.000 0.437 405 R N 1.479 121.837 120.500 -0.238 0.000 2.091 405 R HA -0.140 4.197 4.340 -0.004 0.000 0.238 405 R C 1.992 178.108 176.300 -0.307 0.000 1.136 405 R CA 1.531 57.446 56.100 -0.308 0.000 0.959 405 R CB -0.563 29.426 30.300 -0.518 0.000 0.856 405 R HN 0.516 nan 8.270 nan 0.000 0.437 406 E N 0.426 120.463 120.200 -0.272 0.000 2.150 406 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 406 E C 1.930 178.450 176.600 -0.134 0.000 0.985 406 E CA 0.580 56.899 56.400 -0.134 0.000 0.814 406 E CB -0.155 29.546 29.700 0.001 0.000 0.752 406 E HN 0.057 nan 8.360 nan 0.000 0.466 407 L N 0.586 121.669 121.223 -0.233 0.000 2.109 407 L HA -0.072 4.266 4.340 -0.004 0.000 0.207 407 L C 2.120 178.850 176.870 -0.234 0.000 1.086 407 L CA 1.374 56.052 54.840 -0.272 0.000 0.760 407 L CB -0.097 41.640 42.059 -0.536 0.000 0.910 407 L HN -0.095 nan 8.230 nan 0.000 0.437 408 S N -1.463 114.094 115.700 -0.239 0.000 2.368 408 S HA -0.201 4.267 4.470 -0.004 0.000 0.225 408 S C 2.051 176.608 174.600 -0.073 0.000 1.030 408 S CA 1.435 59.538 58.200 -0.162 0.000 0.999 408 S CB -0.653 62.461 63.200 -0.143 0.000 0.844 408 S HN 0.614 nan 8.310 nan 0.000 0.459 409 C N 1.357 120.623 119.300 -0.056 0.000 2.453 409 C HA 0.047 4.504 4.460 -0.004 0.000 0.277 409 C C 2.502 177.505 174.990 0.022 0.000 1.262 409 C CA 0.392 59.423 59.018 0.021 0.000 1.718 409 C CB -1.499 26.270 27.740 0.048 0.000 2.031 409 C HN 0.532 nan 8.230 nan 0.000 0.480 410 L N 0.597 121.809 121.223 -0.018 0.000 2.046 410 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 410 L C 2.658 179.514 176.870 -0.022 0.000 1.077 410 L CA 1.585 56.416 54.840 -0.016 0.000 0.747 410 L CB -0.643 41.393 42.059 -0.039 0.000 0.896 410 L HN 0.425 nan 8.230 nan 0.000 0.432 411 K N -0.039 120.331 120.400 -0.051 0.000 2.097 411 K HA -0.113 4.205 4.320 -0.004 0.000 0.205 411 K C 2.234 178.818 176.600 -0.028 0.000 1.050 411 K CA 1.265 57.520 56.287 -0.054 0.000 0.938 411 K CB -0.199 32.234 32.500 -0.110 0.000 0.718 411 K HN 0.276 nan 8.250 nan 0.000 0.442 412 A N 1.759 124.572 122.820 -0.011 0.000 1.873 412 A HA -0.131 4.186 4.320 -0.004 0.000 0.215 412 A C 2.142 179.705 177.584 -0.035 0.000 1.186 412 A CA 1.161 53.158 52.037 -0.066 0.000 0.616 412 A CB -0.589 18.453 19.000 0.071 0.000 0.823 412 A HN 0.152 nan 8.150 nan 0.000 0.442 413 I N -0.159 120.437 120.570 0.043 0.000 2.194 413 I HA -0.316 3.852 4.170 -0.004 0.000 0.246 413 I C 2.324 178.458 176.117 0.029 0.000 1.093 413 I CA 1.535 62.857 61.300 0.036 0.000 1.355 413 I CB -0.381 37.636 38.000 0.030 0.000 1.046 413 I HN 0.335 nan 8.210 nan 0.000 0.413 414 I N -0.066 120.506 120.570 0.003 0.000 2.142 414 I HA -0.312 3.856 4.170 -0.004 0.000 0.240 414 I C 2.540 178.650 176.117 -0.012 0.000 1.078 414 I CA 1.223 62.523 61.300 -0.000 0.000 1.343 414 I CB -0.361 37.631 38.000 -0.014 0.000 1.046 414 I HN 0.232 nan 8.210 nan 0.000 0.405 415 L N 0.585 121.757 121.223 -0.084 0.000 1.989 415 L HA -0.208 4.129 4.340 -0.004 0.000 0.211 415 L C 0.914 177.744 176.870 -0.067 0.000 1.071 415 L CA 1.826 56.576 54.840 -0.151 0.000 0.749 415 L CB -0.815 41.013 42.059 -0.384 0.000 0.890 415 L HN 0.130 nan 8.230 nan 0.000 0.431 416 Y N 1.175 121.508 120.300 0.056 0.000 2.604 416 Y HA 0.136 4.684 4.550 -0.004 0.000 0.341 416 Y C 0.461 176.375 175.900 0.023 0.000 1.249 416 Y CA -0.318 57.814 58.100 0.053 0.000 1.926 416 Y CB -1.536 36.950 38.460 0.043 0.000 1.941 416 Y HN 0.317 nan 8.280 nan 0.000 0.426 417 N N 3.602 122.398 118.700 0.160 0.000 2.501 417 N HA 0.183 4.921 4.740 -0.004 0.000 0.245 417 N C -2.012 173.551 175.510 0.087 0.000 0.974 417 N CA -1.920 51.191 53.050 0.102 0.000 0.941 417 N CB 1.426 39.958 38.487 0.076 0.000 1.122 417 N HN 0.088 nan 8.380 nan 0.000 0.507 418 P HA 0.079 nan 4.420 nan 0.000 0.251 418 P C -0.421 176.901 177.300 0.037 0.000 1.223 418 P CA 0.510 63.637 63.100 0.046 0.000 0.796 418 P CB 0.459 32.179 31.700 0.033 0.000 1.068 419 D N 0.294 120.719 120.400 0.042 0.000 2.336 419 D HA 0.158 4.795 4.640 -0.004 0.000 0.228 419 D C 0.819 177.139 176.300 0.033 0.000 1.120 419 D CA 0.051 54.072 54.000 0.035 0.000 0.839 419 D CB 0.249 41.070 40.800 0.035 0.000 0.932 419 D HN 0.311 nan 8.370 nan 0.000 0.509 420 I N 0.933 121.526 120.570 0.038 0.000 2.428 420 I HA 0.100 4.268 4.170 -0.004 0.000 0.289 420 I C 1.112 177.249 176.117 0.032 0.000 1.019 420 I CA -0.702 60.622 61.300 0.039 0.000 1.351 420 I CB 1.152 39.182 38.000 0.051 0.000 1.412 420 I HN -0.319 nan 8.210 nan 0.000 0.513 421 R N 4.191 124.710 120.500 0.031 0.000 2.570 421 R HA 0.185 4.522 4.340 -0.004 0.000 0.277 421 R C 0.993 177.309 176.300 0.027 0.000 1.039 421 R CA 1.215 57.331 56.100 0.026 0.000 1.065 421 R CB 0.230 30.545 30.300 0.025 0.000 0.964 421 R HN 1.008 nan 8.270 nan 0.000 0.428 422 G N 3.904 112.716 108.800 0.020 0.000 2.234 422 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.235 422 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.235 422 G C 0.363 175.270 174.900 0.011 0.000 0.997 422 G CA -0.034 45.077 45.100 0.017 0.000 0.623 422 G HN 0.584 nan 8.290 nan 0.000 0.514 423 I N 0.750 121.327 120.570 0.012 0.000 2.710 423 I HA 0.171 4.338 4.170 -0.004 0.000 0.286 423 I C 1.576 177.690 176.117 -0.006 0.000 1.181 423 I CA 0.169 61.471 61.300 0.003 0.000 1.430 423 I CB 1.238 39.243 38.000 0.009 0.000 1.367 423 I HN 0.025 nan 8.210 nan 0.000 0.577 424 K N 2.632 123.021 120.400 -0.017 0.000 2.121 424 K HA 0.102 4.420 4.320 -0.004 0.000 0.203 424 K C 0.812 177.395 176.600 -0.028 0.000 1.041 424 K CA 0.853 57.127 56.287 -0.022 0.000 0.969 424 K CB 0.212 32.695 32.500 -0.028 0.000 0.799 424 K HN 0.489 nan 8.250 nan 0.000 0.456 425 S N 1.671 117.349 115.700 -0.037 0.000 3.513 425 S HA 0.204 4.671 4.470 -0.004 0.000 0.209 425 S C 0.686 175.264 174.600 -0.036 0.000 1.446 425 S CA -0.253 57.920 58.200 -0.044 0.000 1.150 425 S CB 0.076 63.238 63.200 -0.062 0.000 1.266 425 S HN 0.162 nan 8.310 nan 0.000 0.502 426 R N 1.656 122.142 120.500 -0.023 0.000 2.083 426 R HA -0.144 4.194 4.340 -0.004 0.000 0.237 426 R C 2.505 178.790 176.300 -0.025 0.000 1.137 426 R CA 1.548 57.639 56.100 -0.014 0.000 0.951 426 R CB -0.499 29.797 30.300 -0.006 0.000 0.851 426 R HN 0.564 nan 8.270 nan 0.000 0.434 427 A N 1.225 124.024 122.820 -0.035 0.000 1.883 427 A HA -0.255 4.062 4.320 -0.004 0.000 0.217 427 A C 2.084 179.625 177.584 -0.071 0.000 1.186 427 A CA 1.837 53.846 52.037 -0.046 0.000 0.624 427 A CB -0.472 18.499 19.000 -0.047 0.000 0.822 427 A HN 0.301 nan 8.150 nan 0.000 0.444 428 E N 0.241 120.391 120.200 -0.084 0.000 2.077 428 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 428 E C 1.663 178.190 176.600 -0.123 0.000 0.989 428 E CA 1.551 57.878 56.400 -0.122 0.000 0.800 428 E CB -0.446 29.177 29.700 -0.129 0.000 0.746 428 E HN 0.637 nan 8.360 nan 0.000 0.452 429 I N 0.385 120.912 120.570 -0.071 0.000 2.226 429 I HA -0.224 3.943 4.170 -0.004 0.000 0.245 429 I C 2.408 178.484 176.117 -0.069 0.000 1.100 429 I CA 1.507 62.786 61.300 -0.034 0.000 1.374 429 I CB -0.275 37.749 38.000 0.040 0.000 1.057 429 I HN 0.172 nan 8.210 nan 0.000 0.413 430 E N 0.905 121.072 120.200 -0.054 0.000 2.077 430 E HA -0.260 4.088 4.350 -0.004 0.000 0.193 430 E C 2.059 178.592 176.600 -0.112 0.000 0.989 430 E CA 1.530 57.898 56.400 -0.055 0.000 0.800 430 E CB -0.193 29.494 29.700 -0.023 0.000 0.746 430 E HN 0.184 nan 8.360 nan 0.000 0.452 431 M N -0.361 119.160 119.600 -0.132 0.000 2.159 431 M HA -0.116 4.361 4.480 -0.004 0.000 0.263 431 M C 2.068 178.208 176.300 -0.267 0.000 1.063 431 M CA 1.202 56.401 55.300 -0.168 0.000 1.110 431 M CB -0.490 32.015 32.600 -0.158 0.000 1.374 431 M HN 0.306 nan 8.290 nan 0.000 0.411 432 C N -1.035 118.068 119.300 -0.328 0.000 2.446 432 C HA -0.094 4.363 4.460 -0.004 0.000 0.277 432 C C 2.803 177.521 174.990 -0.453 0.000 1.275 432 C CA 1.157 59.863 59.018 -0.520 0.000 1.727 432 C CB -0.966 26.160 27.740 -1.024 0.000 2.010 432 C HN 0.607 nan 8.230 nan 0.000 0.486 433 R N 1.255 121.571 120.500 -0.306 0.000 2.081 433 R HA -0.155 4.183 4.340 -0.004 0.000 0.235 433 R C 1.940 177.966 176.300 -0.457 0.000 1.131 433 R CA 1.774 57.733 56.100 -0.236 0.000 0.960 433 R CB -0.334 29.845 30.300 -0.201 0.000 0.856 433 R HN 0.598 nan 8.270 nan 0.000 0.436 434 E N 0.211 120.228 120.200 -0.305 0.000 2.150 434 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 434 E C 1.870 178.399 176.600 -0.118 0.000 0.985 434 E CA 1.158 57.486 56.400 -0.120 0.000 0.814 434 E CB 0.122 29.821 29.700 -0.002 0.000 0.752 434 E HN 0.395 nan 8.360 nan 0.000 0.466 435 K N 0.351 120.563 120.400 -0.314 0.000 2.211 435 K HA -0.063 4.254 4.320 -0.004 0.000 0.203 435 K C 2.053 178.509 176.600 -0.240 0.000 1.050 435 K CA 0.724 56.749 56.287 -0.436 0.000 0.945 435 K CB 0.156 32.021 32.500 -1.060 0.000 0.732 435 K HN -0.012 nan 8.250 nan 0.000 0.451 436 V N 0.556 120.405 119.914 -0.109 0.000 2.453 436 V HA -0.211 3.906 4.120 -0.004 0.000 0.247 436 V C 1.843 178.057 176.094 0.200 0.000 1.048 436 V CA 1.400 63.782 62.300 0.137 0.000 1.049 436 V CB -0.553 31.390 31.823 0.200 0.000 0.672 436 V HN 0.188 nan 8.190 nan 0.000 0.457 437 Y N 1.049 121.438 120.300 0.148 0.000 2.128 437 Y HA -0.215 4.333 4.550 -0.004 0.000 0.284 437 Y C 2.614 178.620 175.900 0.177 0.000 1.154 437 Y CA 1.001 59.253 58.100 0.253 0.000 1.149 437 Y CB -1.368 37.228 38.460 0.227 0.000 0.976 437 Y HN 0.212 nan 8.280 nan 0.000 0.505 438 A N -1.100 121.854 122.820 0.223 0.000 1.940 438 A HA -0.211 4.107 4.320 -0.004 0.000 0.219 438 A C 2.469 180.116 177.584 0.105 0.000 1.176 438 A CA 1.821 53.910 52.037 0.087 0.000 0.631 438 A CB -1.380 17.629 19.000 0.016 0.000 0.814 438 A HN 0.557 nan 8.150 nan 0.000 0.446 439 C N -1.616 117.770 119.300 0.143 0.000 2.476 439 C HA 0.001 4.458 4.460 -0.004 0.000 0.278 439 C C 2.507 177.625 174.990 0.213 0.000 1.274 439 C CA 0.980 60.096 59.018 0.163 0.000 1.713 439 C CB -1.314 26.536 27.740 0.183 0.000 2.039 439 C HN 0.672 nan 8.230 nan 0.000 0.484 440 L N 1.671 123.059 121.223 0.275 0.000 2.012 440 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 440 L C 2.051 179.155 176.870 0.391 0.000 1.073 440 L CA 2.454 57.499 54.840 0.343 0.000 0.748 440 L CB -1.016 41.294 42.059 0.418 0.000 0.891 440 L HN 0.334 nan 8.230 nan 0.000 0.431 441 D N -0.945 119.639 120.400 0.306 0.000 2.104 441 D HA -0.278 4.360 4.640 -0.004 0.000 0.194 441 D C 2.153 178.497 176.300 0.073 0.000 0.994 441 D CA 1.539 55.561 54.000 0.037 0.000 0.830 441 D CB -0.089 40.490 40.800 -0.368 0.000 0.959 441 D HN 0.558 nan 8.370 nan 0.000 0.452 442 E N -1.213 119.040 120.200 0.087 0.000 2.058 442 E HA -0.321 4.026 4.350 -0.004 0.000 0.194 442 E C 2.013 178.686 176.600 0.122 0.000 0.997 442 E CA 1.212 57.660 56.400 0.080 0.000 0.801 442 E CB -0.224 29.525 29.700 0.081 0.000 0.746 442 E HN 0.473 nan 8.360 nan 0.000 0.450 443 H N -0.177 118.952 119.070 0.098 0.000 2.353 443 H HA -0.159 4.394 4.556 -0.004 0.000 0.298 443 H C 2.076 177.487 175.328 0.138 0.000 1.103 443 H CA 2.219 58.332 56.048 0.109 0.000 1.293 443 H CB -0.525 29.312 29.762 0.126 0.000 1.372 443 H HN 0.250 nan 8.280 nan 0.000 0.501 444 C N 0.366 119.772 119.300 0.178 0.000 2.442 444 C HA -0.083 4.374 4.460 -0.004 0.000 0.279 444 C C 2.742 177.784 174.990 0.087 0.000 1.237 444 C CA 1.272 60.387 59.018 0.163 0.000 1.722 444 C CB -0.841 27.023 27.740 0.206 0.000 2.056 444 C HN 0.633 nan 8.230 nan 0.000 0.469 445 R N 0.288 120.818 120.500 0.051 0.000 2.159 445 R HA -0.106 4.232 4.340 -0.004 0.000 0.237 445 R C 1.908 178.206 176.300 -0.003 0.000 1.131 445 R CA 1.179 57.291 56.100 0.020 0.000 0.982 445 R CB -0.302 29.997 30.300 -0.001 0.000 0.868 445 R HN 0.568 nan 8.270 nan 0.000 0.453 446 L N -0.235 120.970 121.223 -0.030 0.000 2.145 446 L HA -0.017 4.320 4.340 -0.004 0.000 0.201 446 L C 1.423 178.220 176.870 -0.122 0.000 1.075 446 L CA 0.958 55.761 54.840 -0.061 0.000 0.773 446 L CB 0.009 42.038 42.059 -0.050 0.000 0.936 446 L HN 0.116 nan 8.230 nan 0.000 0.451 447 E N -0.877 119.185 120.200 -0.230 0.000 2.451 447 E HA 0.091 4.438 4.350 -0.004 0.000 0.194 447 E C -0.440 175.855 176.600 -0.508 0.000 1.027 447 E CA 0.070 56.254 56.400 -0.360 0.000 0.914 447 E CB 0.412 29.797 29.700 -0.525 0.000 1.054 447 E HN 0.389 nan 8.360 nan 0.000 0.461 448 H N -1.101 117.919 119.070 -0.083 0.000 3.385 448 H HA 0.115 4.668 4.556 -0.005 0.000 0.205 448 H C -2.146 173.170 175.328 -0.019 0.000 1.317 448 H CA -1.142 54.886 56.048 -0.034 0.000 1.289 448 H CB 0.675 30.430 29.762 -0.012 0.000 2.427 448 H HN 0.049 nan 8.280 nan 0.000 0.522 449 P HA -0.217 nan 4.420 nan 0.000 0.218 449 P C 1.638 178.965 177.300 0.044 0.000 1.152 449 P CA 1.894 65.012 63.100 0.029 0.000 0.857 449 P CB 0.335 32.038 31.700 0.005 0.000 0.787 450 G N -0.264 108.572 108.800 0.060 0.000 2.609 450 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.167 450 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.167 450 G C -0.117 174.812 174.900 0.049 0.000 1.668 450 G CA 0.144 45.275 45.100 0.052 0.000 0.886 450 G HN 0.177 nan 8.290 nan 0.000 0.378 451 D N 1.283 121.712 120.400 0.049 0.000 3.304 451 D HA -0.013 4.625 4.640 -0.004 0.000 0.241 451 D C 1.085 177.403 176.300 0.031 0.000 1.310 451 D CA 0.667 54.685 54.000 0.029 0.000 0.884 451 D CB -0.010 40.797 40.800 0.011 0.000 1.167 451 D HN 0.395 nan 8.370 nan 0.000 0.598 452 D N 1.005 121.422 120.400 0.027 0.000 2.363 452 D HA 0.016 4.653 4.640 -0.004 0.000 0.220 452 D C 1.730 178.056 176.300 0.043 0.000 0.994 452 D CA 0.353 54.371 54.000 0.029 0.000 0.890 452 D CB 0.113 40.921 40.800 0.014 0.000 0.906 452 D HN 0.371 nan 8.370 nan 0.000 0.530 453 G N -0.013 108.809 108.800 0.036 0.000 3.088 453 G HA2 -0.075 3.882 3.960 -0.004 0.000 0.217 453 G HA3 -0.075 3.882 3.960 -0.004 0.000 0.217 453 G C 1.396 176.322 174.900 0.044 0.000 1.159 453 G CA -0.385 44.740 45.100 0.042 0.000 0.760 453 G HN 0.140 nan 8.290 nan 0.000 0.550 454 R N -0.249 120.273 120.500 0.037 0.000 2.080 454 R HA -0.130 4.207 4.340 -0.004 0.000 0.236 454 R C 2.082 178.416 176.300 0.056 0.000 1.137 454 R CA 1.519 57.620 56.100 0.003 0.000 0.943 454 R CB -0.475 29.784 30.300 -0.069 0.000 0.846 454 R HN 0.306 nan 8.270 nan 0.000 0.431 455 F N 1.073 121.008 119.950 -0.025 0.000 2.063 455 F HA -0.312 4.213 4.527 -0.003 0.000 0.298 455 F C 2.150 177.937 175.800 -0.022 0.000 1.109 455 F CA 2.132 60.126 58.000 -0.010 0.000 1.212 455 F CB -0.620 38.374 39.000 -0.011 0.000 0.973 455 F HN 0.167 nan 8.300 nan 0.000 0.480 456 A N -0.199 122.653 122.820 0.054 0.000 1.898 456 A HA -0.167 4.150 4.320 -0.004 0.000 0.216 456 A C 2.237 179.755 177.584 -0.110 0.000 1.181 456 A CA 2.412 54.404 52.037 -0.076 0.000 0.620 456 A CB -1.636 17.387 19.000 0.039 0.000 0.819 456 A HN 0.576 nan 8.150 nan 0.000 0.442 457 Q N 0.014 119.779 119.800 -0.057 0.000 2.096 457 Q HA -0.095 4.243 4.340 -0.004 0.000 0.204 457 Q C 2.142 178.095 176.000 -0.078 0.000 0.982 457 Q CA 1.784 57.554 55.803 -0.054 0.000 0.850 457 Q CB -1.133 27.584 28.738 -0.034 0.000 0.901 457 Q HN 0.723 nan 8.270 nan 0.000 0.422 458 L N -0.241 120.919 121.223 -0.104 0.000 2.079 458 L HA -0.155 4.182 4.340 -0.004 0.000 0.210 458 L C 2.711 179.503 176.870 -0.130 0.000 1.081 458 L CA 1.203 55.981 54.840 -0.103 0.000 0.752 458 L CB -0.411 41.585 42.059 -0.105 0.000 0.896 458 L HN 0.393 nan 8.230 nan 0.000 0.433 459 L N -0.627 120.468 121.223 -0.214 0.000 2.275 459 L HA -0.187 4.150 4.340 -0.004 0.000 0.215 459 L C 2.415 179.225 176.870 -0.099 0.000 1.119 459 L CA 0.686 55.415 54.840 -0.185 0.000 0.790 459 L CB -0.345 41.539 42.059 -0.293 0.000 0.919 459 L HN 0.308 nan 8.230 nan 0.000 0.443 460 L N -0.517 120.655 121.223 -0.084 0.000 2.265 460 L HA -0.164 4.174 4.340 -0.004 0.000 0.215 460 L C 2.647 179.496 176.870 -0.035 0.000 1.117 460 L CA 0.633 55.443 54.840 -0.049 0.000 0.782 460 L CB -0.436 41.599 42.059 -0.040 0.000 0.914 460 L HN 0.284 nan 8.230 nan 0.000 0.441 461 R N 0.000 120.479 120.500 -0.036 0.000 2.189 461 R HA -0.041 4.297 4.340 -0.004 0.000 0.223 461 R C 2.122 178.411 176.300 -0.019 0.000 1.092 461 R CA 0.825 56.912 56.100 -0.022 0.000 0.989 461 R CB -0.612 29.679 30.300 -0.016 0.000 0.876 461 R HN 0.409 nan 8.270 nan 0.000 0.457 462 L N 0.650 121.860 121.223 -0.022 0.000 2.012 462 L HA -0.150 4.187 4.340 -0.004 0.000 0.210 462 L C -0.537 176.326 176.870 -0.012 0.000 1.073 462 L CA 1.651 56.483 54.840 -0.014 0.000 0.748 462 L CB -1.607 40.449 42.059 -0.005 0.000 0.891 462 L HN 0.102 nan 8.230 nan 0.000 0.431 463 P HA -0.146 nan 4.420 nan 0.000 0.217 463 P C 1.355 178.646 177.300 -0.014 0.000 1.150 463 P CA 1.630 64.723 63.100 -0.011 0.000 0.832 463 P CB 0.008 31.702 31.700 -0.010 0.000 0.787 464 A N -1.176 121.636 122.820 -0.014 0.000 2.066 464 A HA -0.086 4.231 4.320 -0.004 0.000 0.218 464 A C 2.124 179.699 177.584 -0.015 0.000 1.157 464 A CA 0.936 52.965 52.037 -0.013 0.000 0.670 464 A CB -1.419 17.575 19.000 -0.010 0.000 0.804 464 A HN 0.152 nan 8.150 nan 0.000 0.453 465 L N -1.352 119.860 121.223 -0.017 0.000 2.127 465 L HA -0.026 4.312 4.340 -0.004 0.000 0.203 465 L C 2.724 179.576 176.870 -0.031 0.000 1.080 465 L CA 1.116 55.943 54.840 -0.022 0.000 0.768 465 L CB -0.288 41.758 42.059 -0.021 0.000 0.924 465 L HN 0.474 nan 8.230 nan 0.000 0.444 466 R N -0.847 119.636 120.500 -0.028 0.000 2.073 466 R HA -0.195 4.142 4.340 -0.004 0.000 0.234 466 R C 2.463 178.741 176.300 -0.038 0.000 1.134 466 R CA 1.813 57.893 56.100 -0.034 0.000 0.952 466 R CB -0.259 30.028 30.300 -0.022 0.000 0.850 466 R HN 0.226 nan 8.270 nan 0.000 0.433 467 S N 0.368 116.050 115.700 -0.030 0.000 2.353 467 S HA -0.123 4.345 4.470 -0.004 0.000 0.222 467 S C 1.972 176.550 174.600 -0.035 0.000 1.035 467 S CA 1.506 59.688 58.200 -0.031 0.000 1.025 467 S CB -0.226 62.960 63.200 -0.023 0.000 0.902 467 S HN 0.371 nan 8.310 nan 0.000 0.440 468 I N 1.006 121.560 120.570 -0.027 0.000 2.208 468 I HA -0.154 4.014 4.170 -0.004 0.000 0.245 468 I C 2.747 178.843 176.117 -0.035 0.000 1.097 468 I CA 1.425 62.712 61.300 -0.020 0.000 1.363 468 I CB -0.579 37.414 38.000 -0.012 0.000 1.051 468 I HN 0.378 nan 8.210 nan 0.000 0.413 469 S N 1.065 116.732 115.700 -0.054 0.000 2.383 469 S HA -0.146 4.321 4.470 -0.004 0.000 0.229 469 S C 2.047 176.588 174.600 -0.099 0.000 1.030 469 S CA 1.287 59.433 58.200 -0.091 0.000 1.002 469 S CB -0.287 62.847 63.200 -0.110 0.000 0.829 469 S HN 0.357 nan 8.310 nan 0.000 0.467 470 L N 0.634 121.809 121.223 -0.081 0.000 2.156 470 L HA -0.037 4.301 4.340 -0.004 0.000 0.208 470 L C 2.669 179.480 176.870 -0.099 0.000 1.095 470 L CA 1.142 55.931 54.840 -0.085 0.000 0.770 470 L CB -0.374 41.640 42.059 -0.075 0.000 0.914 470 L HN 0.289 nan 8.230 nan 0.000 0.439 471 K N -0.524 119.820 120.400 -0.092 0.000 2.025 471 K HA -0.144 4.173 4.320 -0.004 0.000 0.207 471 K C 2.191 178.724 176.600 -0.112 0.000 1.049 471 K CA 1.601 57.808 56.287 -0.134 0.000 0.933 471 K CB -0.441 32.015 32.500 -0.074 0.000 0.714 471 K HN 0.348 nan 8.250 nan 0.000 0.438 472 C N 1.238 120.526 119.300 -0.019 0.000 2.411 472 C HA -0.135 4.322 4.460 -0.004 0.000 0.279 472 C C 2.842 177.861 174.990 0.050 0.000 1.288 472 C CA 0.862 59.907 59.018 0.045 0.000 1.764 472 C CB -0.800 26.947 27.740 0.012 0.000 1.974 472 C HN 0.559 nan 8.230 nan 0.000 0.498 473 Q N 0.641 120.447 119.800 0.010 0.000 2.172 473 Q HA -0.153 4.185 4.340 -0.004 0.000 0.200 473 Q C 1.512 177.604 176.000 0.155 0.000 0.964 473 Q CA 1.477 57.358 55.803 0.130 0.000 0.855 473 Q CB -0.126 28.660 28.738 0.080 0.000 0.918 473 Q HN 0.540 nan 8.270 nan 0.000 0.444 474 D N -0.465 119.902 120.400 -0.055 0.000 2.224 474 D HA -0.122 4.515 4.640 -0.004 0.000 0.205 474 D C 1.257 177.488 176.300 -0.115 0.000 0.965 474 D CA 0.842 54.757 54.000 -0.141 0.000 0.852 474 D CB 0.004 40.645 40.800 -0.265 0.000 0.947 474 D HN 0.368 nan 8.370 nan 0.000 0.494 475 H N -0.190 118.819 119.070 -0.102 0.000 2.547 475 H HA 0.172 4.726 4.556 -0.004 0.000 0.266 475 H C 1.972 177.060 175.328 -0.400 0.000 0.988 475 H CA 0.073 55.922 56.048 -0.332 0.000 1.147 475 H CB 0.418 30.004 29.762 -0.292 0.000 1.365 475 H HN 0.191 nan 8.280 nan 0.000 0.589 476 L N -1.177 120.088 121.223 0.071 0.000 2.189 476 L HA -0.013 4.324 4.340 -0.004 0.000 0.199 476 L C 1.321 178.247 176.870 0.094 0.000 1.074 476 L CA 0.372 55.275 54.840 0.105 0.000 0.783 476 L CB -0.142 42.048 42.059 0.217 0.000 0.955 476 L HN 0.065 nan 8.230 nan 0.000 0.460 477 F N -0.172 119.778 119.950 -0.001 0.000 2.722 477 F HA -0.116 4.408 4.527 -0.004 0.000 0.298 477 F C 1.812 177.608 175.800 -0.007 0.000 1.175 477 F CA 0.754 58.762 58.000 0.013 0.000 1.462 477 F CB -0.329 38.684 39.000 0.023 0.000 1.111 477 F HN 0.041 nan 8.300 nan 0.000 0.592 478 L N -2.015 119.265 121.223 0.094 0.000 2.693 478 L HA 0.177 4.514 4.340 -0.004 0.000 0.235 478 L C 0.725 177.694 176.870 0.165 0.000 1.127 478 L CA 0.306 55.167 54.840 0.036 0.000 0.914 478 L CB 0.021 42.033 42.059 -0.078 0.000 1.193 478 L HN -0.104 nan 8.230 nan 0.000 0.502 479 F N 0.428 120.425 119.950 0.078 0.000 2.706 479 F HA 0.360 4.885 4.527 -0.004 0.000 0.313 479 F C 0.933 176.734 175.800 0.001 0.000 1.096 479 F CA -0.865 57.154 58.000 0.032 0.000 1.219 479 F CB -0.074 38.941 39.000 0.024 0.000 1.051 479 F HN -0.033 nan 8.300 nan 0.000 0.568 480 R N 0.990 121.587 120.500 0.162 0.000 3.516 480 R HA -0.203 4.134 4.340 -0.004 0.000 0.271 480 R C 0.603 176.902 176.300 -0.001 0.000 1.098 480 R CA 1.023 57.151 56.100 0.046 0.000 0.732 480 R CB -2.649 27.680 30.300 0.050 0.000 1.152 480 R HN 0.498 nan 8.270 nan 0.000 0.455 481 I N -2.678 117.891 120.570 -0.001 0.000 3.889 481 I HA 0.145 4.313 4.170 -0.004 0.000 0.332 481 I C 0.622 176.620 176.117 -0.198 0.000 1.493 481 I CA -0.397 60.875 61.300 -0.047 0.000 1.158 481 I CB 0.548 38.575 38.000 0.045 0.000 1.117 481 I HN 0.082 nan 8.210 nan 0.000 0.411 482 T N -1.809 112.543 114.554 -0.335 0.000 2.945 482 T HA 0.430 4.778 4.350 -0.004 0.000 0.286 482 T C 0.204 174.577 174.700 -0.545 0.000 1.025 482 T CA -0.514 61.170 62.100 -0.694 0.000 1.039 482 T CB 1.992 70.321 68.868 -0.899 0.000 1.068 482 T HN 0.194 nan 8.240 nan 0.000 0.497 483 S N 0.236 115.532 115.700 -0.673 0.000 2.573 483 S HA 0.053 4.520 4.470 -0.004 0.000 0.277 483 S C 0.767 175.268 174.600 -0.166 0.000 1.346 483 S CA -0.365 57.660 58.200 -0.292 0.000 1.034 483 S CB -0.169 62.952 63.200 -0.132 0.000 0.879 483 S HN 0.725 nan 8.310 nan 0.000 0.528 484 D N 1.418 121.767 120.400 -0.084 0.000 2.317 484 D HA 0.048 4.686 4.640 -0.004 0.000 0.211 484 D C 0.716 177.012 176.300 -0.006 0.000 0.966 484 D CA 0.621 54.596 54.000 -0.042 0.000 0.876 484 D CB -0.018 40.765 40.800 -0.028 0.000 0.927 484 D HN 0.400 nan 8.370 nan 0.000 0.519 485 R N 1.402 121.906 120.500 0.007 0.000 2.349 485 R HA 0.225 4.562 4.340 -0.004 0.000 0.299 485 R C -2.371 173.970 176.300 0.067 0.000 1.027 485 R CA -1.513 54.604 56.100 0.027 0.000 0.958 485 R CB 1.134 31.444 30.300 0.017 0.000 1.047 485 R HN -0.113 nan 8.270 nan 0.000 0.468 486 P HA -0.067 nan 4.420 nan 0.000 0.271 486 P C 0.413 177.674 177.300 -0.065 0.000 1.220 486 P CA -0.148 62.979 63.100 0.046 0.000 0.768 486 P CB 0.906 32.628 31.700 0.038 0.000 0.848 487 L N 4.089 125.191 121.223 -0.202 0.000 2.089 487 L HA -0.253 4.085 4.340 -0.004 0.000 0.213 487 L C 2.080 178.614 176.870 -0.559 0.000 1.079 487 L CA 2.107 56.519 54.840 -0.713 0.000 0.758 487 L CB -1.161 40.166 42.059 -1.220 0.000 0.891 487 L HN 0.278 nan 8.230 nan 0.000 0.433 488 E N -0.039 120.034 120.200 -0.212 0.000 2.086 488 E HA -0.261 4.086 4.350 -0.004 0.000 0.200 488 E C 2.142 178.726 176.600 -0.025 0.000 1.012 488 E CA 1.921 58.307 56.400 -0.024 0.000 0.812 488 E CB -0.259 29.463 29.700 0.036 0.000 0.743 488 E HN 0.616 nan 8.360 nan 0.000 0.453 489 E N -0.322 119.844 120.200 -0.056 0.000 2.051 489 E HA -0.186 4.162 4.350 -0.004 0.000 0.192 489 E C 1.919 178.489 176.600 -0.050 0.000 0.991 489 E CA 0.902 57.283 56.400 -0.030 0.000 0.799 489 E CB -0.101 29.585 29.700 -0.022 0.000 0.748 489 E HN 0.099 nan 8.360 nan 0.000 0.449 490 L N -0.046 121.090 121.223 -0.146 0.000 2.046 490 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 490 L C 2.133 178.957 176.870 -0.076 0.000 1.077 490 L CA 1.530 56.276 54.840 -0.158 0.000 0.747 490 L CB -0.718 41.162 42.059 -0.298 0.000 0.896 490 L HN 0.101 nan 8.230 nan 0.000 0.432 491 F N -0.807 119.073 119.950 -0.117 0.000 2.102 491 F HA -0.166 4.359 4.527 -0.004 0.000 0.298 491 F C 2.442 178.208 175.800 -0.056 0.000 1.105 491 F CA 0.739 58.676 58.000 -0.104 0.000 1.239 491 F CB -1.026 37.913 39.000 -0.103 0.000 0.991 491 F HN -0.049 nan 8.300 nan 0.000 0.474 492 L N -0.056 121.266 121.223 0.165 0.000 2.042 492 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 492 L C 2.269 179.173 176.870 0.057 0.000 1.076 492 L CA 1.660 56.553 54.840 0.089 0.000 0.749 492 L CB -0.353 41.742 42.059 0.060 0.000 0.893 492 L HN 0.224 nan 8.230 nan 0.000 0.432 493 E N -0.940 119.289 120.200 0.047 0.000 2.106 493 E HA -0.292 4.056 4.350 -0.004 0.000 0.192 493 E C 2.039 178.662 176.600 0.038 0.000 0.984 493 E CA 1.054 57.476 56.400 0.036 0.000 0.806 493 E CB -0.074 29.643 29.700 0.028 0.000 0.750 493 E HN 0.559 nan 8.360 nan 0.000 0.458 494 Q N 0.785 120.609 119.800 0.040 0.000 2.123 494 Q HA -0.110 4.227 4.340 -0.004 0.000 0.199 494 Q C 2.276 178.265 176.000 -0.018 0.000 0.966 494 Q CA 0.697 56.501 55.803 0.003 0.000 0.845 494 Q CB 0.102 28.802 28.738 -0.063 0.000 0.907 494 Q HN 0.269 nan 8.270 nan 0.000 0.439 495 L N 0.530 121.758 121.223 0.008 0.000 2.046 495 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 495 L C 1.953 178.830 176.870 0.012 0.000 1.077 495 L CA 1.380 56.226 54.840 0.010 0.000 0.747 495 L CB -0.292 41.792 42.059 0.041 0.000 0.896 495 L HN 0.260 nan 8.230 nan 0.000 0.432 496 E N -0.029 120.182 120.200 0.018 0.000 2.515 496 E HA 0.018 4.365 4.350 -0.004 0.000 0.201 496 E C 0.531 177.140 176.600 0.016 0.000 1.071 496 E CA 0.120 56.529 56.400 0.016 0.000 0.880 496 E CB 0.086 29.797 29.700 0.018 0.000 0.828 496 E HN 0.439 nan 8.360 nan 0.000 0.540 497 A N 2.061 124.891 122.820 0.017 0.000 2.299 497 A HA 0.495 4.812 4.320 -0.004 0.000 0.332 497 A C -2.308 175.286 177.584 0.018 0.000 1.131 497 A CA -1.500 50.551 52.037 0.024 0.000 0.844 497 A CB 0.586 19.611 19.000 0.041 0.000 1.251 497 A HN -0.112 nan 8.150 nan 0.000 0.486 498 P HA 0.402 nan 4.420 nan 0.000 0.276 498 P C -2.694 174.626 177.300 0.034 0.000 1.261 498 P CA -1.109 62.005 63.100 0.024 0.000 0.800 498 P CB 0.028 31.744 31.700 0.028 0.000 1.066 499 P HA 0.251 nan 4.420 nan 0.000 0.278 499 P C -1.820 175.527 177.300 0.079 0.000 1.258 499 P CA -1.554 61.572 63.100 0.042 0.000 0.811 499 P CB -0.085 31.624 31.700 0.016 0.000 1.063 500 P HA -0.061 nan 4.420 nan 0.000 0.210 500 P C -0.896 176.441 177.300 0.063 0.000 1.189 500 P CA 2.307 65.476 63.100 0.114 0.000 0.920 500 P CB -1.753 30.043 31.700 0.161 0.000 0.782 501 P HA 0.243 nan 4.420 nan 0.000 0.212 501 P C 0.280 177.595 177.300 0.024 0.000 1.131 501 P CA 1.037 64.156 63.100 0.032 0.000 0.901 501 P CB 0.627 32.344 31.700 0.028 0.000 0.788 502 G N 0.000 108.814 108.800 0.023 0.000 5.446 502 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 502 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 502 G CA 0.000 45.108 45.100 0.014 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925