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_A DATA FIRST_RESID 238 DATA SEQUENCE FSIERIIEAE QRAETQCGDR ALTFLRVGPY STVQPDYKGA VSALCQVVNK DATA SEQUENCE QLFQMVEYAR MMPHFAQVPL DDQVILLKAA WIELLIANVA WCSIVSLXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQPQQLFLN 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 0.000 175.827 175.800 0.045 0.000 0.967 238 F CA 0.000 58.034 58.000 0.057 0.000 1.383 238 F CB 0.000 39.038 39.000 0.063 0.000 1.145 239 S N 1.686 117.550 115.700 0.273 0.000 2.627 239 S HA 0.663 5.138 4.470 0.010 0.000 0.283 239 S C 1.123 175.810 174.600 0.146 0.000 1.127 239 S CA -0.900 57.418 58.200 0.196 0.000 0.863 239 S CB 1.767 65.039 63.200 0.119 0.000 1.121 239 S HN 0.239 nan 8.310 nan 0.000 0.479 240 I N 0.962 121.602 120.570 0.116 0.000 2.335 240 I HA -0.212 3.964 4.170 0.010 0.000 0.251 240 I C 2.200 178.337 176.117 0.034 0.000 1.129 240 I CA 1.571 62.910 61.300 0.066 0.000 1.402 240 I CB -0.530 37.486 38.000 0.027 0.000 1.069 240 I HN 0.705 nan 8.210 nan 0.000 0.424 241 E N 0.420 120.644 120.200 0.040 0.000 2.106 241 E HA -0.216 4.139 4.350 0.010 0.000 0.192 241 E C 2.176 178.784 176.600 0.013 0.000 0.984 241 E CA 0.837 57.251 56.400 0.023 0.000 0.806 241 E CB -0.162 29.556 29.700 0.030 0.000 0.750 241 E HN 0.184 nan 8.360 nan 0.000 0.458 242 R N 0.360 120.869 120.500 0.016 0.000 2.115 242 R HA 0.106 4.452 4.340 0.010 0.000 0.226 242 R C 1.895 178.177 176.300 -0.031 0.000 1.100 242 R CA 0.815 56.906 56.100 -0.015 0.000 0.980 242 R CB -0.235 30.045 30.300 -0.033 0.000 0.875 242 R HN 0.236 nan 8.270 nan 0.000 0.445 243 I N -0.254 120.311 120.570 -0.009 0.000 2.353 243 I HA -0.199 3.977 4.170 0.010 0.000 0.248 243 I C 1.628 177.760 176.117 0.026 0.000 1.119 243 I CA 0.576 61.878 61.300 0.004 0.000 1.417 243 I CB -0.167 37.858 38.000 0.042 0.000 1.078 243 I HN 0.087 nan 8.210 nan 0.000 0.421 244 I N 0.948 121.519 120.570 0.001 0.000 2.252 244 I HA -0.274 3.901 4.170 0.010 0.000 0.245 244 I C 2.515 178.629 176.117 -0.004 0.000 1.102 244 I CA 1.602 62.891 61.300 -0.018 0.000 1.385 244 I CB -0.926 37.056 38.000 -0.029 0.000 1.064 244 I HN 0.347 nan 8.210 nan 0.000 0.414 245 E N 0.741 120.941 120.200 -0.001 0.000 2.118 245 E HA -0.224 4.131 4.350 0.010 0.000 0.195 245 E C 2.274 178.881 176.600 0.012 0.000 0.992 245 E CA 1.429 57.829 56.400 0.001 0.000 0.804 245 E CB 0.091 29.788 29.700 -0.006 0.000 0.741 245 E HN 0.460 nan 8.360 nan 0.000 0.458 246 A N 0.983 123.816 122.820 0.022 0.000 1.877 246 A HA -0.241 4.085 4.320 0.010 0.000 0.216 246 A C 1.932 179.606 177.584 0.150 0.000 1.186 246 A CA 1.718 53.788 52.037 0.055 0.000 0.620 246 A CB -0.524 18.476 19.000 -0.000 0.000 0.822 246 A HN 0.294 nan 8.150 nan 0.000 0.443 247 E N -0.460 119.828 120.200 0.146 0.000 2.023 247 E HA -0.254 4.102 4.350 0.010 0.000 0.196 247 E C 2.368 178.955 176.600 -0.022 0.000 1.003 247 E CA 1.579 57.976 56.400 -0.004 0.000 0.809 247 E CB -0.248 29.371 29.700 -0.135 0.000 0.755 247 E HN 0.721 nan 8.360 nan 0.000 0.449 248 Q N 0.351 120.143 119.800 -0.014 0.000 2.061 248 Q HA -0.170 4.176 4.340 0.010 0.000 0.204 248 Q C 2.273 178.279 176.000 0.010 0.000 0.984 248 Q CA 1.388 57.187 55.803 -0.007 0.000 0.846 248 Q CB -0.108 28.627 28.738 -0.004 0.000 0.902 248 Q HN 0.179 nan 8.270 nan 0.000 0.421 249 R N 0.032 120.544 120.500 0.019 0.000 2.075 249 R HA -0.071 4.275 4.340 0.010 0.000 0.232 249 R C 2.271 178.593 176.300 0.037 0.000 1.126 249 R CA 1.079 57.194 56.100 0.024 0.000 0.963 249 R CB -0.369 29.942 30.300 0.019 0.000 0.858 249 R HN 0.199 nan 8.270 nan 0.000 0.435 250 A N 1.396 124.244 122.820 0.046 0.000 1.972 250 A HA -0.213 4.113 4.320 0.010 0.000 0.219 250 A C 2.011 179.630 177.584 0.059 0.000 1.169 250 A CA 1.497 53.572 52.037 0.062 0.000 0.635 250 A CB -0.365 18.686 19.000 0.086 0.000 0.810 250 A HN 0.462 nan 8.150 nan 0.000 0.446 251 E N -0.202 120.016 120.200 0.031 0.000 2.285 251 E HA -0.123 4.233 4.350 0.010 0.000 0.194 251 E C 1.617 178.238 176.600 0.035 0.000 0.997 251 E CA 1.565 57.981 56.400 0.026 0.000 0.845 251 E CB -0.037 29.665 29.700 0.003 0.000 0.782 251 E HN 0.674 nan 8.360 nan 0.000 0.491 252 T N -2.877 111.698 114.554 0.035 0.000 2.971 252 T HA 0.125 4.480 4.350 0.010 0.000 0.252 252 T C 1.450 176.171 174.700 0.035 0.000 1.022 252 T CA -0.422 61.696 62.100 0.031 0.000 0.980 252 T CB 0.447 69.330 68.868 0.024 0.000 1.044 252 T HN -0.044 nan 8.240 nan 0.000 0.501 253 Q N 0.116 119.945 119.800 0.048 0.000 2.319 253 Q HA 0.318 4.663 4.340 0.010 0.000 0.202 253 Q C 1.611 177.654 176.000 0.073 0.000 0.896 253 Q CA 0.145 55.979 55.803 0.052 0.000 0.942 253 Q CB -0.293 28.476 28.738 0.050 0.000 1.083 253 Q HN 0.595 nan 8.270 nan 0.000 0.510 254 C N -0.101 119.256 119.300 0.095 0.000 2.696 254 C HA 0.353 4.818 4.460 0.010 0.000 0.264 254 C C 1.763 176.747 174.990 -0.010 0.000 1.288 254 C CA 0.236 59.327 59.018 0.121 0.000 1.717 254 C CB -0.874 27.031 27.740 0.276 0.000 1.893 254 C HN 0.717 nan 8.230 nan 0.000 0.577 255 G N 1.675 110.472 108.800 -0.005 0.000 2.629 255 G HA2 -0.313 3.653 3.960 0.010 0.000 0.313 255 G HA3 -0.313 3.653 3.960 0.010 0.000 0.313 255 G C 0.301 175.161 174.900 -0.068 0.000 1.217 255 G CA 0.926 46.005 45.100 -0.036 0.000 0.994 255 G HN 0.412 nan 8.290 nan 0.000 0.549 256 D N 1.601 121.937 120.400 -0.106 0.000 2.363 256 D HA 0.156 4.802 4.640 0.010 0.000 0.214 256 D C 1.365 177.533 176.300 -0.220 0.000 1.093 256 D CA -0.034 53.892 54.000 -0.124 0.000 0.837 256 D CB 0.197 40.943 40.800 -0.090 0.000 0.948 256 D HN 0.346 nan 8.370 nan 0.000 0.507 257 R N 0.767 121.037 120.500 -0.383 0.000 2.698 257 R HA 0.372 4.718 4.340 0.010 0.000 0.266 257 R C 0.062 175.942 176.300 -0.700 0.000 1.026 257 R CA 0.352 56.005 56.100 -0.746 0.000 1.102 257 R CB 0.679 30.116 30.300 -1.437 0.000 0.978 257 R HN -0.048 nan 8.270 nan 0.000 0.436 258 A N 2.259 124.793 122.820 -0.475 0.000 2.572 258 A HA 0.410 4.736 4.320 0.010 0.000 0.295 258 A C -1.771 175.892 177.584 0.131 0.000 1.072 258 A CA -0.738 51.257 52.037 -0.071 0.000 0.691 258 A CB 1.649 20.624 19.000 -0.042 0.000 1.291 258 A HN 0.463 nan 8.150 nan 0.000 0.404 259 L N 2.848 124.216 121.223 0.241 0.000 2.259 259 L HA 0.492 4.838 4.340 0.010 0.000 0.288 259 L C 0.717 177.639 176.870 0.086 0.000 1.051 259 L CA 0.265 55.210 54.840 0.176 0.000 0.824 259 L CB 0.241 42.382 42.059 0.136 0.000 1.206 259 L HN 0.797 nan 8.230 nan 0.000 0.429 260 T N 1.781 116.373 114.554 0.063 0.000 3.474 260 T HA 0.081 4.437 4.350 0.010 0.000 0.270 260 T C 0.752 175.498 174.700 0.078 0.000 1.079 260 T CA -0.291 61.838 62.100 0.049 0.000 1.110 260 T CB -0.584 68.298 68.868 0.023 0.000 1.087 260 T HN 0.490 nan 8.240 nan 0.000 0.784 261 F N 2.868 122.748 119.950 -0.117 0.000 2.383 261 F HA 0.468 4.998 4.527 0.005 0.000 0.287 261 F C 0.080 175.833 175.800 -0.078 0.000 1.069 261 F CA -0.725 57.177 58.000 -0.163 0.000 1.402 261 F CB 0.033 38.840 39.000 -0.322 0.000 1.116 261 F HN 0.335 nan 8.300 nan 0.000 0.549 262 L N 1.616 122.771 121.223 -0.113 0.000 2.357 262 L HA 0.502 4.848 4.340 0.010 0.000 0.273 262 L C -0.482 176.344 176.870 -0.072 0.000 1.080 262 L CA -0.199 54.553 54.840 -0.146 0.000 0.803 262 L CB 1.426 43.487 42.059 0.003 0.000 1.174 262 L HN 0.298 nan 8.230 nan 0.000 0.443 263 R N 0.384 120.845 120.500 -0.066 0.000 3.321 263 R HA 0.513 4.858 4.340 0.010 0.000 0.271 263 R C -1.858 174.435 176.300 -0.013 0.000 0.994 263 R CA -0.894 55.190 56.100 -0.026 0.000 0.920 263 R CB 0.777 31.059 30.300 -0.031 0.000 1.271 263 R HN 0.279 nan 8.270 nan 0.000 0.531 264 V N 1.903 121.824 119.914 0.012 0.000 2.383 264 V HA 0.844 4.970 4.120 0.010 0.000 0.275 264 V C 0.063 176.178 176.094 0.036 0.000 1.036 264 V CA 0.650 62.967 62.300 0.029 0.000 0.889 264 V CB 0.809 32.652 31.823 0.034 0.000 0.985 264 V HN 0.936 nan 8.190 nan 0.000 0.459 265 G N 5.816 114.650 108.800 0.056 0.000 2.735 265 G HA2 0.603 4.569 3.960 0.010 0.000 0.301 265 G HA3 0.603 4.569 3.960 0.010 0.000 0.301 265 G C -1.913 173.076 174.900 0.148 0.000 1.279 265 G CA -0.924 44.227 45.100 0.084 0.000 1.019 265 G HN 0.552 nan 8.290 nan 0.000 0.497 266 P HA -0.054 nan 4.420 nan 0.000 0.236 266 P C -0.241 177.157 177.300 0.164 0.000 1.172 266 P CA 0.945 64.165 63.100 0.200 0.000 0.759 266 P CB 0.084 31.916 31.700 0.221 0.000 0.843 267 Y N -0.991 119.317 120.300 0.012 0.000 2.531 267 Y HA 0.243 4.799 4.550 0.009 0.000 0.249 267 Y C 1.106 177.024 175.900 0.030 0.000 1.168 267 Y CA -0.748 57.363 58.100 0.018 0.000 1.226 267 Y CB -0.216 38.253 38.460 0.014 0.000 1.177 267 Y HN -0.172 nan 8.280 nan 0.000 0.527 268 S N 0.677 116.473 115.700 0.161 0.000 2.548 268 S HA 0.116 4.592 4.470 0.010 0.000 0.277 268 S C 0.936 175.589 174.600 0.088 0.000 1.315 268 S CA -0.273 57.998 58.200 0.119 0.000 1.050 268 S CB 0.518 63.770 63.200 0.087 0.000 0.918 268 S HN 0.432 nan 8.310 nan 0.000 0.497 269 T N 0.099 114.724 114.554 0.118 0.000 3.843 269 T HA 0.361 4.716 4.350 0.010 0.000 0.227 269 T C -0.174 174.525 174.700 -0.001 0.000 1.043 269 T CA -0.464 61.693 62.100 0.094 0.000 1.012 269 T CB -0.983 68.001 68.868 0.193 0.000 1.279 269 T HN 0.241 nan 8.240 nan 0.000 0.730 270 V N 2.573 122.473 119.914 -0.023 0.000 2.531 270 V HA 0.344 4.470 4.120 0.010 0.000 0.301 270 V C -0.003 176.088 176.094 -0.005 0.000 1.034 270 V CA -1.135 61.122 62.300 -0.071 0.000 0.865 270 V CB 1.944 33.730 31.823 -0.061 0.000 0.995 270 V HN 0.555 nan 8.190 nan 0.000 0.424 271 Q N 6.143 125.952 119.800 0.015 0.000 2.349 271 Q HA 0.074 4.420 4.340 0.010 0.000 0.287 271 Q C -1.339 174.718 176.000 0.095 0.000 1.044 271 Q CA -1.157 54.693 55.803 0.078 0.000 0.918 271 Q CB 0.615 29.452 28.738 0.165 0.000 1.242 271 Q HN 0.455 nan 8.270 nan 0.000 0.405 272 P HA -0.207 nan 4.420 nan 0.000 0.216 272 P C 0.195 177.492 177.300 -0.006 0.000 1.153 272 P CA 1.332 64.444 63.100 0.020 0.000 0.858 272 P CB 0.323 32.025 31.700 0.002 0.000 0.789 273 D N -1.399 118.977 120.400 -0.039 0.000 2.309 273 D HA -0.128 4.518 4.640 0.010 0.000 0.212 273 D C 1.047 177.136 176.300 -0.350 0.000 0.968 273 D CA 1.040 54.912 54.000 -0.213 0.000 0.882 273 D CB -0.615 39.986 40.800 -0.331 0.000 0.918 273 D HN 0.389 nan 8.370 nan 0.000 0.503 274 Y N -0.081 120.200 120.300 -0.033 0.000 2.636 274 Y HA 0.249 4.805 4.550 0.009 0.000 0.260 274 Y C 1.747 177.630 175.900 -0.028 0.000 1.177 274 Y CA -0.358 57.720 58.100 -0.036 0.000 1.209 274 Y CB 0.451 38.872 38.460 -0.065 0.000 1.166 274 Y HN -0.198 nan 8.280 nan 0.000 0.531 275 K N 0.017 120.463 120.400 0.075 0.000 2.062 275 K HA -0.069 4.257 4.320 0.010 0.000 0.205 275 K C 2.366 178.998 176.600 0.053 0.000 1.051 275 K CA 1.145 57.465 56.287 0.054 0.000 0.941 275 K CB -0.387 32.131 32.500 0.031 0.000 0.719 275 K HN 0.485 nan 8.250 nan 0.000 0.440 276 G N 1.537 110.359 108.800 0.036 0.000 2.491 276 G HA2 -0.321 3.645 3.960 0.010 0.000 0.218 276 G HA3 -0.321 3.645 3.960 0.010 0.000 0.218 276 G C 1.651 176.600 174.900 0.083 0.000 1.180 276 G CA 1.251 46.377 45.100 0.043 0.000 0.774 276 G HN 0.366 nan 8.290 nan 0.000 0.562 277 A N -0.023 122.861 122.820 0.106 0.000 1.883 277 A HA 0.019 4.345 4.320 0.010 0.000 0.217 277 A C 2.632 180.327 177.584 0.186 0.000 1.186 277 A CA 2.111 54.250 52.037 0.170 0.000 0.624 277 A CB -0.795 18.323 19.000 0.197 0.000 0.822 277 A HN 0.317 nan 8.150 nan 0.000 0.444 278 V N 1.023 121.015 119.914 0.130 0.000 2.407 278 V HA -0.231 3.895 4.120 0.010 0.000 0.248 278 V C 2.960 179.114 176.094 0.101 0.000 1.055 278 V CA 2.332 64.691 62.300 0.099 0.000 1.049 278 V CB -0.885 30.961 31.823 0.039 0.000 0.662 278 V HN 0.829 nan 8.190 nan 0.000 0.455 279 S N 0.856 116.606 115.700 0.082 0.000 2.423 279 S HA -0.067 4.408 4.470 0.010 0.000 0.231 279 S C 2.039 176.676 174.600 0.062 0.000 1.014 279 S CA 1.132 59.368 58.200 0.060 0.000 0.965 279 S CB -0.347 62.879 63.200 0.043 0.000 0.785 279 S HN 0.547 nan 8.310 nan 0.000 0.495 280 A N 1.837 124.717 122.820 0.099 0.000 1.898 280 A HA 0.153 4.478 4.320 0.010 0.000 0.216 280 A C 2.182 179.782 177.584 0.027 0.000 1.181 280 A CA 1.371 53.460 52.037 0.087 0.000 0.620 280 A CB -0.817 18.304 19.000 0.201 0.000 0.819 280 A HN 0.534 nan 8.150 nan 0.000 0.442 281 L N -0.244 121.075 121.223 0.160 0.000 2.083 281 L HA -0.148 4.198 4.340 0.010 0.000 0.209 281 L C 2.378 179.285 176.870 0.063 0.000 1.083 281 L CA 2.027 56.965 54.840 0.164 0.000 0.752 281 L CB -0.895 41.351 42.059 0.312 0.000 0.899 281 L HN 0.445 nan 8.230 nan 0.000 0.433 282 C N -0.742 118.598 119.300 0.066 0.000 2.432 282 C HA -0.179 4.286 4.460 0.010 0.000 0.277 282 C C 2.768 177.770 174.990 0.019 0.000 1.249 282 C CA 1.129 60.178 59.018 0.052 0.000 1.725 282 C CB -0.863 26.901 27.740 0.040 0.000 2.028 282 C HN 0.664 nan 8.230 nan 0.000 0.477 283 Q N 0.237 120.028 119.800 -0.015 0.000 2.124 283 Q HA -0.168 4.178 4.340 0.010 0.000 0.202 283 Q C 2.218 178.177 176.000 -0.068 0.000 0.977 283 Q CA 1.629 57.409 55.803 -0.038 0.000 0.850 283 Q CB -0.026 28.682 28.738 -0.051 0.000 0.901 283 Q HN 0.563 nan 8.270 nan 0.000 0.429 284 V N -0.287 119.540 119.914 -0.145 0.000 2.261 284 V HA -0.264 3.862 4.120 0.010 0.000 0.246 284 V C 2.254 178.324 176.094 -0.040 0.000 1.047 284 V CA 1.648 63.837 62.300 -0.185 0.000 1.015 284 V CB -0.446 31.125 31.823 -0.419 0.000 0.642 284 V HN 0.251 nan 8.190 nan 0.000 0.446 285 V N 0.614 120.543 119.914 0.025 0.000 2.343 285 V HA -0.234 3.892 4.120 0.010 0.000 0.247 285 V C 2.268 178.439 176.094 0.128 0.000 1.051 285 V CA 2.042 64.416 62.300 0.124 0.000 1.036 285 V CB -0.922 31.021 31.823 0.200 0.000 0.654 285 V HN 0.572 nan 8.190 nan 0.000 0.451 286 N N 0.275 119.029 118.700 0.089 0.000 2.289 286 N HA -0.138 4.608 4.740 0.010 0.000 0.184 286 N C 1.786 177.359 175.510 0.105 0.000 1.016 286 N CA 1.177 54.281 53.050 0.090 0.000 0.872 286 N CB -0.208 38.314 38.487 0.058 0.000 0.973 286 N HN 0.554 nan 8.380 nan 0.000 0.433 287 K N 0.750 121.192 120.400 0.069 0.000 2.116 287 K HA 0.019 4.344 4.320 0.010 0.000 0.203 287 K C 1.921 178.601 176.600 0.134 0.000 1.052 287 K CA 0.666 56.999 56.287 0.075 0.000 0.952 287 K CB 0.007 32.511 32.500 0.008 0.000 0.729 287 K HN 0.270 nan 8.250 nan 0.000 0.446 288 Q N 0.688 120.555 119.800 0.112 0.000 2.224 288 Q HA -0.054 4.292 4.340 0.010 0.000 0.203 288 Q C 2.112 178.205 176.000 0.154 0.000 0.970 288 Q CA 0.814 56.688 55.803 0.118 0.000 0.865 288 Q CB 0.025 28.828 28.738 0.108 0.000 0.922 288 Q HN 0.298 nan 8.270 nan 0.000 0.445 289 L N -0.458 120.874 121.223 0.181 0.000 2.027 289 L HA -0.164 4.182 4.340 0.010 0.000 0.206 289 L C 2.233 179.214 176.870 0.185 0.000 1.074 289 L CA 0.979 55.930 54.840 0.186 0.000 0.745 289 L CB -0.321 41.808 42.059 0.117 0.000 0.898 289 L HN 0.211 nan 8.230 nan 0.000 0.433 290 F N 0.808 120.800 119.950 0.069 0.000 2.095 290 F HA -0.313 4.217 4.527 0.005 0.000 0.298 290 F C 2.630 178.462 175.800 0.053 0.000 1.104 290 F CA 1.807 59.843 58.000 0.059 0.000 1.232 290 F CB -0.147 38.875 39.000 0.035 0.000 0.987 290 F HN 0.059 nan 8.300 nan 0.000 0.475 291 Q N -0.321 119.632 119.800 0.255 0.000 2.124 291 Q HA -0.270 4.076 4.340 0.010 0.000 0.202 291 Q C 2.371 178.400 176.000 0.048 0.000 0.977 291 Q CA 2.042 57.934 55.803 0.148 0.000 0.850 291 Q CB -0.340 28.477 28.738 0.132 0.000 0.901 291 Q HN 0.565 nan 8.270 nan 0.000 0.429 292 M N 0.129 119.757 119.600 0.046 0.000 2.080 292 M HA -0.193 4.293 4.480 0.010 0.000 0.260 292 M C 1.934 178.223 176.300 -0.019 0.000 1.068 292 M CA 1.373 56.700 55.300 0.045 0.000 1.109 292 M CB 0.016 32.656 32.600 0.066 0.000 1.342 292 M HN 0.105 nan 8.290 nan 0.000 0.405 293 V N 0.896 120.738 119.914 -0.120 0.000 2.332 293 V HA -0.249 3.876 4.120 0.010 0.000 0.248 293 V C 2.319 178.277 176.094 -0.226 0.000 1.055 293 V CA 1.872 64.037 62.300 -0.225 0.000 1.038 293 V CB -0.866 30.817 31.823 -0.233 0.000 0.651 293 V HN 0.481 nan 8.190 nan 0.000 0.450 294 E N -0.688 119.384 120.200 -0.213 0.000 2.204 294 E HA -0.194 4.161 4.350 0.010 0.000 0.194 294 E C 1.955 178.498 176.600 -0.096 0.000 0.989 294 E CA 1.232 57.541 56.400 -0.151 0.000 0.824 294 E CB -0.420 29.217 29.700 -0.104 0.000 0.756 294 E HN 0.815 nan 8.360 nan 0.000 0.477 295 Y N 1.545 121.726 120.300 -0.199 0.000 2.114 295 Y HA -0.163 4.423 4.550 0.060 0.000 0.284 295 Y C 2.264 177.973 175.900 -0.319 0.000 1.143 295 Y CA 1.779 59.751 58.100 -0.213 0.000 1.135 295 Y CB -0.640 37.701 38.460 -0.199 0.000 0.980 295 Y HN -0.025 nan 8.280 nan 0.000 0.499 296 A N 0.847 123.197 122.820 -0.782 0.000 1.933 296 A HA -0.209 4.116 4.320 0.010 0.000 0.218 296 A C 2.363 179.442 177.584 -0.842 0.000 1.175 296 A CA 1.798 53.056 52.037 -1.297 0.000 0.628 296 A CB -0.896 17.117 19.000 -1.644 0.000 0.814 296 A HN 0.593 nan 8.150 nan 0.000 0.444 297 R N -0.749 119.532 120.500 -0.365 0.000 2.127 297 R HA -0.008 4.337 4.340 0.010 0.000 0.238 297 R C 1.684 177.931 176.300 -0.089 0.000 1.134 297 R CA 1.906 57.969 56.100 -0.061 0.000 0.975 297 R CB -0.299 29.965 30.300 -0.059 0.000 0.865 297 R HN 0.509 nan 8.270 nan 0.000 0.447 298 M N -0.118 119.367 119.600 -0.191 0.000 2.428 298 M HA 0.162 4.648 4.480 0.010 0.000 0.239 298 M C -0.191 175.978 176.300 -0.217 0.000 1.121 298 M CA -0.143 55.062 55.300 -0.159 0.000 1.019 298 M CB 0.555 33.084 32.600 -0.119 0.000 1.485 298 M HN 0.067 nan 8.290 nan 0.000 0.484 299 M N 1.408 120.811 119.600 -0.327 0.000 2.233 299 M HA 0.267 4.752 4.480 0.010 0.000 0.350 299 M C -2.172 174.039 176.300 -0.148 0.000 1.176 299 M CA -2.167 52.935 55.300 -0.329 0.000 1.150 299 M CB -0.131 32.135 32.600 -0.557 0.000 1.530 299 M HN -0.271 nan 8.290 nan 0.000 0.459 300 P HA -0.061 nan 4.420 nan 0.000 0.258 300 P C 0.081 177.403 177.300 0.036 0.000 1.172 300 P CA 0.930 63.860 63.100 -0.283 0.000 0.762 300 P CB 0.078 31.248 31.700 -0.884 0.000 0.764 301 H N -0.101 118.947 119.070 -0.036 0.000 4.392 301 H HA -0.260 4.301 4.556 0.008 0.000 0.131 301 H C 1.254 176.627 175.328 0.075 0.000 0.736 301 H CA 1.461 57.525 56.048 0.027 0.000 1.251 301 H CB -1.799 27.987 29.762 0.039 0.000 0.781 301 H HN 0.426 nan 8.280 nan 0.000 0.503 302 F N 1.815 121.816 119.950 0.085 0.000 2.043 302 F HA -0.192 4.348 4.527 0.022 0.000 0.297 302 F C 2.612 178.400 175.800 -0.019 0.000 1.118 302 F CA 2.597 60.619 58.000 0.037 0.000 1.202 302 F CB -0.443 38.519 39.000 -0.065 0.000 0.965 302 F HN 0.233 nan 8.300 nan 0.000 0.482 303 A N -1.078 121.760 122.820 0.029 0.000 2.225 303 A HA -0.154 4.172 4.320 0.010 0.000 0.215 303 A C 1.855 179.370 177.584 -0.115 0.000 1.164 303 A CA 1.395 53.385 52.037 -0.078 0.000 0.710 303 A CB -0.574 18.422 19.000 -0.007 0.000 0.780 303 A HN 0.551 nan 8.150 nan 0.000 0.473 304 Q N -0.571 119.176 119.800 -0.088 0.000 2.250 304 Q HA 0.095 4.441 4.340 0.010 0.000 0.200 304 Q C 1.169 177.120 176.000 -0.082 0.000 0.941 304 Q CA 0.860 56.625 55.803 -0.063 0.000 0.872 304 Q CB -0.496 28.235 28.738 -0.012 0.000 0.965 304 Q HN 0.639 nan 8.270 nan 0.000 0.480 305 V N 0.067 119.908 119.914 -0.123 0.000 3.139 305 V HA 0.222 4.348 4.120 0.010 0.000 0.307 305 V C -2.192 173.810 176.094 -0.153 0.000 1.095 305 V CA -1.811 60.412 62.300 -0.128 0.000 1.160 305 V CB -0.128 31.601 31.823 -0.157 0.000 1.003 305 V HN 0.092 nan 8.190 nan 0.000 0.489 306 P HA 0.067 nan 4.420 nan 0.000 0.267 306 P C 1.130 178.351 177.300 -0.131 0.000 1.200 306 P CA -0.053 62.987 63.100 -0.099 0.000 0.772 306 P CB 0.870 32.530 31.700 -0.065 0.000 0.855 307 L N 1.654 122.810 121.223 -0.112 0.000 2.021 307 L HA -0.267 4.079 4.340 0.010 0.000 0.215 307 L C 1.814 178.629 176.870 -0.092 0.000 1.074 307 L CA 1.952 56.725 54.840 -0.111 0.000 0.760 307 L CB -0.570 41.449 42.059 -0.067 0.000 0.889 307 L HN 0.350 nan 8.230 nan 0.000 0.433 308 D N -0.367 119.996 120.400 -0.063 0.000 2.182 308 D HA -0.197 4.449 4.640 0.010 0.000 0.201 308 D C 1.783 178.055 176.300 -0.047 0.000 0.986 308 D CA 1.195 55.171 54.000 -0.039 0.000 0.847 308 D CB -0.239 40.546 40.800 -0.026 0.000 0.942 308 D HN 0.368 nan 8.370 nan 0.000 0.467 309 D N 0.332 120.685 120.400 -0.079 0.000 2.123 309 D HA -0.079 4.567 4.640 0.010 0.000 0.200 309 D C 2.116 178.345 176.300 -0.119 0.000 0.976 309 D CA 0.599 54.551 54.000 -0.081 0.000 0.831 309 D CB -0.174 40.569 40.800 -0.096 0.000 0.974 309 D HN 0.315 nan 8.370 nan 0.000 0.469 310 Q N 0.193 119.850 119.800 -0.238 0.000 2.135 310 Q HA -0.108 4.238 4.340 0.010 0.000 0.204 310 Q C 2.322 178.277 176.000 -0.075 0.000 0.981 310 Q CA 0.874 56.461 55.803 -0.360 0.000 0.856 310 Q CB 0.027 28.441 28.738 -0.540 0.000 0.902 310 Q HN 0.153 nan 8.270 nan 0.000 0.425 311 V N 0.927 120.814 119.914 -0.045 0.000 2.358 311 V HA -0.246 3.879 4.120 0.010 0.000 0.246 311 V C 2.098 178.228 176.094 0.061 0.000 1.047 311 V CA 1.513 63.832 62.300 0.031 0.000 1.035 311 V CB -0.382 31.479 31.823 0.063 0.000 0.658 311 V HN 0.356 nan 8.190 nan 0.000 0.452 312 I N -0.531 120.065 120.570 0.043 0.000 2.252 312 I HA -0.242 3.934 4.170 0.010 0.000 0.245 312 I C 2.297 178.460 176.117 0.076 0.000 1.102 312 I CA 1.472 62.811 61.300 0.065 0.000 1.385 312 I CB -0.285 37.741 38.000 0.043 0.000 1.064 312 I HN 0.267 nan 8.210 nan 0.000 0.414 313 L N 0.149 121.413 121.223 0.069 0.000 2.046 313 L HA -0.225 4.120 4.340 0.010 0.000 0.208 313 L C 2.523 179.429 176.870 0.061 0.000 1.077 313 L CA 1.376 56.275 54.840 0.100 0.000 0.747 313 L CB -0.513 41.666 42.059 0.201 0.000 0.896 313 L HN 0.255 nan 8.230 nan 0.000 0.432 314 L N -0.240 120.963 121.223 -0.033 0.000 2.093 314 L HA -0.201 4.145 4.340 0.010 0.000 0.208 314 L C 2.653 179.544 176.870 0.035 0.000 1.085 314 L CA 0.986 55.665 54.840 -0.268 0.000 0.755 314 L CB -0.386 41.078 42.059 -0.992 0.000 0.904 314 L HN 0.188 nan 8.230 nan 0.000 0.435 315 K N 0.708 121.239 120.400 0.219 0.000 2.147 315 K HA -0.111 4.215 4.320 0.010 0.000 0.205 315 K C 1.879 178.721 176.600 0.403 0.000 1.049 315 K CA 1.539 58.096 56.287 0.450 0.000 0.936 315 K CB -0.153 32.525 32.500 0.296 0.000 0.722 315 K HN 0.229 nan 8.250 nan 0.000 0.446 316 A N -0.381 122.576 122.820 0.228 0.000 1.975 316 A HA 0.266 4.592 4.320 0.010 0.000 0.215 316 A C 2.071 179.720 177.584 0.108 0.000 1.170 316 A CA 1.170 53.297 52.037 0.150 0.000 0.656 316 A CB -0.304 18.754 19.000 0.097 0.000 0.821 316 A HN 0.361 nan 8.150 nan 0.000 0.449 317 A N -0.671 122.222 122.820 0.122 0.000 2.252 317 A HA 0.200 4.526 4.320 0.010 0.000 0.213 317 A C 1.799 179.438 177.584 0.092 0.000 1.188 317 A CA 0.490 52.565 52.037 0.062 0.000 0.863 317 A CB -0.748 18.267 19.000 0.027 0.000 0.893 317 A HN 0.899 nan 8.150 nan 0.000 0.495 318 W N 1.150 122.472 121.300 0.037 0.000 2.302 318 W HA -0.281 4.383 4.660 0.006 0.000 0.320 318 W C 1.277 177.839 176.519 0.071 0.000 1.241 318 W CA 1.716 59.103 57.345 0.071 0.000 1.264 318 W CB -1.260 28.315 29.460 0.192 0.000 1.154 318 W HN 0.269 nan 8.180 nan 0.000 0.483 319 I N 1.531 121.634 120.570 -0.777 0.000 2.208 319 I HA -0.297 3.878 4.170 0.010 0.000 0.245 319 I C 2.667 178.617 176.117 -0.278 0.000 1.097 319 I CA 2.092 62.941 61.300 -0.752 0.000 1.363 319 I CB -0.664 36.786 38.000 -0.917 0.000 1.051 319 I HN 0.041 nan 8.210 nan 0.000 0.413 320 E N 0.731 120.814 120.200 -0.195 0.000 2.153 320 E HA -0.180 4.175 4.350 0.010 0.000 0.194 320 E C 2.333 178.896 176.600 -0.061 0.000 0.988 320 E CA 1.020 57.360 56.400 -0.100 0.000 0.811 320 E CB -0.064 29.593 29.700 -0.071 0.000 0.746 320 E HN 0.499 nan 8.360 nan 0.000 0.466 321 L N 0.580 121.779 121.223 -0.039 0.000 2.072 321 L HA -0.162 4.184 4.340 0.010 0.000 0.205 321 L C 2.426 179.280 176.870 -0.025 0.000 1.079 321 L CA 0.776 55.593 54.840 -0.039 0.000 0.752 321 L CB -0.326 41.720 42.059 -0.022 0.000 0.906 321 L HN 0.174 nan 8.230 nan 0.000 0.436 322 L N -0.333 120.903 121.223 0.021 0.000 2.017 322 L HA -0.227 4.119 4.340 0.010 0.000 0.208 322 L C 2.504 179.392 176.870 0.030 0.000 1.073 322 L CA 1.452 56.323 54.840 0.053 0.000 0.745 322 L CB -0.461 41.672 42.059 0.123 0.000 0.894 322 L HN 0.233 nan 8.230 nan 0.000 0.432 323 I N 0.037 120.606 120.570 -0.002 0.000 2.361 323 I HA -0.254 3.922 4.170 0.010 0.000 0.251 323 I C 2.763 178.888 176.117 0.014 0.000 1.133 323 I CA 0.964 62.266 61.300 0.003 0.000 1.413 323 I CB -0.402 37.583 38.000 -0.025 0.000 1.073 323 I HN 0.206 nan 8.210 nan 0.000 0.424 324 A N 0.905 123.725 122.820 -0.000 0.000 1.930 324 A HA -0.218 4.108 4.320 0.010 0.000 0.217 324 A C 2.022 179.635 177.584 0.048 0.000 1.175 324 A CA 1.977 54.020 52.037 0.009 0.000 0.627 324 A CB -0.883 18.097 19.000 -0.033 0.000 0.815 324 A HN 0.472 nan 8.150 nan 0.000 0.443 325 N N -0.183 118.536 118.700 0.032 0.000 2.188 325 N HA -0.114 4.631 4.740 0.010 0.000 0.184 325 N C 1.735 177.328 175.510 0.139 0.000 1.018 325 N CA 1.465 54.561 53.050 0.076 0.000 0.858 325 N CB -0.206 38.298 38.487 0.029 0.000 0.989 325 N HN 0.473 nan 8.380 nan 0.000 0.426 326 V N -1.182 118.793 119.914 0.103 0.000 2.548 326 V HA 0.041 4.167 4.120 0.010 0.000 0.249 326 V C 2.125 178.273 176.094 0.090 0.000 1.055 326 V CA 1.517 63.881 62.300 0.106 0.000 1.065 326 V CB -0.918 30.956 31.823 0.084 0.000 0.681 326 V HN 0.181 nan 8.190 nan 0.000 0.462 327 A N 0.271 123.141 122.820 0.083 0.000 1.902 327 A HA -0.214 4.111 4.320 0.010 0.000 0.217 327 A C 2.140 179.785 177.584 0.102 0.000 1.181 327 A CA 1.931 54.009 52.037 0.068 0.000 0.623 327 A CB -1.153 17.887 19.000 0.067 0.000 0.818 327 A HN 0.877 nan 8.150 nan 0.000 0.443 328 W N 0.141 121.421 121.300 -0.034 0.000 2.381 328 W HA -0.177 4.452 4.660 -0.051 0.000 0.301 328 W C 1.776 178.258 176.519 -0.061 0.000 1.205 328 W CA 1.610 58.928 57.345 -0.044 0.000 1.285 328 W CB -0.409 29.024 29.460 -0.045 0.000 1.133 328 W HN 0.387 nan 8.180 nan 0.000 0.521 329 C N 0.721 120.023 119.300 0.003 0.000 2.448 329 C HA -0.065 4.400 4.460 0.010 0.000 0.280 329 C C 2.402 177.236 174.990 -0.261 0.000 1.398 329 C CA 1.309 60.241 59.018 -0.144 0.000 1.774 329 C CB -1.306 26.466 27.740 0.053 0.000 1.888 329 C HN 0.218 nan 8.230 nan 0.000 0.519 330 S N 0.459 116.098 115.700 -0.102 0.000 2.710 330 S HA 0.241 4.717 4.470 0.010 0.000 0.224 330 S C 1.194 175.706 174.600 -0.147 0.000 0.948 330 S CA 0.227 58.403 58.200 -0.040 0.000 0.949 330 S CB -0.286 62.939 63.200 0.042 0.000 0.778 330 S HN 0.605 nan 8.310 nan 0.000 0.498 331 I N 0.019 120.417 120.570 -0.287 0.000 3.228 331 I HA -0.002 4.174 4.170 0.010 0.000 0.279 331 I C 1.888 177.827 176.117 -0.298 0.000 1.221 331 I CA 0.398 61.523 61.300 -0.292 0.000 1.458 331 I CB -0.015 37.725 38.000 -0.433 0.000 1.105 331 I HN 0.159 nan 8.210 nan 0.000 0.445 332 V N 0.877 120.558 119.914 -0.389 0.000 2.343 332 V HA -0.212 3.914 4.120 0.010 0.000 0.247 332 V C 1.837 177.796 176.094 -0.225 0.000 1.051 332 V CA 2.205 64.292 62.300 -0.356 0.000 1.036 332 V CB -0.361 31.159 31.823 -0.505 0.000 0.654 332 V HN 0.582 nan 8.190 nan 0.000 0.451 333 S N -1.036 114.562 115.700 -0.170 0.000 2.506 333 S HA 0.406 4.882 4.470 0.010 0.000 0.245 333 S C 0.045 174.659 174.600 0.024 0.000 1.088 333 S CA -0.367 57.831 58.200 -0.004 0.000 1.099 333 S CB -0.341 62.969 63.200 0.184 0.000 0.805 333 S HN 0.328 nan 8.310 nan 0.000 0.461 361 P HA 0.016 nan 4.420 nan 0.000 0.264 361 P C -0.162 177.268 177.300 0.216 0.000 1.179 361 P CA 0.598 63.770 63.100 0.121 0.000 0.763 361 P CB 0.799 32.545 31.700 0.077 0.000 0.806 362 Q N 0.738 120.672 119.800 0.224 0.000 2.214 362 Q HA 0.118 4.464 4.340 0.010 0.000 0.229 362 Q C 0.833 177.066 176.000 0.387 0.000 0.835 362 Q CA 0.403 56.384 55.803 0.298 0.000 0.953 362 Q CB 0.395 29.260 28.738 0.211 0.000 1.131 362 Q HN 0.699 nan 8.270 nan 0.000 0.501 363 Q N -0.268 119.689 119.800 0.262 0.000 2.337 363 Q HA 0.682 5.028 4.340 0.010 0.000 0.270 363 Q C -1.853 174.136 176.000 -0.017 0.000 1.043 363 Q CA -0.929 54.935 55.803 0.103 0.000 0.794 363 Q CB 2.305 31.060 28.738 0.028 0.000 1.281 363 Q HN 0.365 nan 8.270 nan 0.000 0.446 364 L N 3.080 124.204 121.223 -0.165 0.000 2.343 364 L HA 0.533 4.879 4.340 0.010 0.000 0.278 364 L C -1.707 175.070 176.870 -0.156 0.000 0.996 364 L CA -0.181 54.529 54.840 -0.216 0.000 0.831 364 L CB 0.810 42.560 42.059 -0.515 0.000 1.232 364 L HN 0.424 nan 8.230 nan 0.000 0.413 365 F N 5.050 124.941 119.950 -0.098 0.000 2.404 365 F HA 0.376 4.900 4.527 -0.004 0.000 0.339 365 F C 0.681 176.490 175.800 0.015 0.000 1.105 365 F CA -0.380 57.586 58.000 -0.056 0.000 1.087 365 F CB 1.429 40.394 39.000 -0.057 0.000 1.143 365 F HN 0.352 nan 8.300 nan 0.000 0.491 366 L N 1.780 123.137 121.223 0.223 0.000 2.470 366 L HA 0.260 4.606 4.340 0.010 0.000 0.219 366 L C 0.374 177.361 176.870 0.195 0.000 1.071 366 L CA 0.670 55.638 54.840 0.213 0.000 0.850 366 L CB -0.491 41.724 42.059 0.261 0.000 1.040 366 L HN 0.588 nan 8.230 nan 0.000 0.475 367 N N -3.007 115.839 118.700 0.242 0.000 3.550 367 N HA 0.377 5.123 4.740 0.010 0.000 0.345 367 N C 0.490 176.150 175.510 0.249 0.000 1.647 367 N CA 0.327 53.495 53.050 0.197 0.000 0.737 367 N CB 0.508 39.097 38.487 0.171 0.000 2.178 367 N HN -0.206 nan 8.380 nan 0.000 0.638 368 Q N -0.329 119.582 119.800 0.185 0.000 2.396 368 Q HA 0.142 4.488 4.340 0.010 0.000 0.209 368 Q C 1.021 177.161 176.000 0.234 0.000 0.906 368 Q CA 1.123 57.019 55.803 0.154 0.000 0.927 368 Q CB 0.038 28.815 28.738 0.064 0.000 1.069 368 Q HN 0.561 nan 8.270 nan 0.000 0.523 369 S N -2.032 113.797 115.700 0.214 0.000 2.952 369 S HA 0.580 5.056 4.470 0.010 0.000 0.251 369 S C -0.563 174.130 174.600 0.156 0.000 1.021 369 S CA -0.505 57.795 58.200 0.167 0.000 1.067 369 S CB -0.292 62.981 63.200 0.121 0.000 1.002 369 S HN 0.454 nan 8.310 nan 0.000 0.574 370 F N 2.806 122.729 119.950 -0.044 0.000 2.617 370 F HA 0.682 5.210 4.527 0.001 0.000 0.325 370 F C -0.701 174.873 175.800 -0.378 0.000 1.179 370 F CA -0.100 57.785 58.000 -0.191 0.000 0.965 370 F CB 1.701 40.620 39.000 -0.134 0.000 1.232 370 F HN 0.273 nan 8.300 nan 0.000 0.461 371 S N 3.394 118.495 115.700 -0.999 0.000 2.588 371 S HA 0.711 5.187 4.470 0.010 0.000 0.269 371 S C -2.062 171.866 174.600 -1.119 0.000 1.157 371 S CA -0.813 56.751 58.200 -1.061 0.000 0.824 371 S CB 1.850 64.157 63.200 -1.488 0.000 1.126 371 S HN 0.444 nan 8.310 nan 0.000 0.464 372 Y N 0.391 120.412 120.300 -0.466 0.000 2.446 372 Y HA 0.558 5.110 4.550 0.003 0.000 0.345 372 Y C 0.676 176.436 175.900 -0.233 0.000 0.984 372 Y CA -0.734 57.204 58.100 -0.269 0.000 1.058 372 Y CB 1.233 39.697 38.460 0.006 0.000 1.220 372 Y HN 0.688 nan 8.280 nan 0.000 0.455 373 H N 1.410 120.562 119.070 0.138 0.000 2.488 373 H HA 0.286 4.852 4.556 0.015 0.000 0.347 373 H C 0.993 176.273 175.328 -0.081 0.000 1.174 373 H CA -0.303 55.789 56.048 0.074 0.000 1.307 373 H CB 1.518 31.278 29.762 -0.003 0.000 1.517 373 H HN 0.702 nan 8.280 nan 0.000 0.554 374 R N 1.103 121.556 120.500 -0.078 0.000 2.152 374 R HA -0.159 4.187 4.340 0.010 0.000 0.232 374 R C 1.248 177.307 176.300 -0.401 0.000 1.117 374 R CA 1.673 57.414 56.100 -0.598 0.000 0.981 374 R CB 0.096 30.196 30.300 -0.334 0.000 0.870 374 R HN 0.649 nan 8.270 nan 0.000 0.451 375 N N -0.626 117.973 118.700 -0.169 0.000 2.223 375 N HA -0.112 4.633 4.740 0.010 0.000 0.185 375 N C 1.371 176.791 175.510 -0.150 0.000 1.016 375 N CA 1.761 54.732 53.050 -0.131 0.000 0.863 375 N CB -0.443 38.005 38.487 -0.066 0.000 0.983 375 N HN -0.040 nan 8.380 nan 0.000 0.429 376 S N 0.072 115.691 115.700 -0.135 0.000 2.387 376 S HA 0.118 4.594 4.470 0.010 0.000 0.226 376 S C 2.083 176.524 174.600 -0.265 0.000 1.026 376 S CA 0.732 58.843 58.200 -0.148 0.000 0.972 376 S CB -0.516 62.649 63.200 -0.058 0.000 0.814 376 S HN 0.622 nan 8.310 nan 0.000 0.477 377 A N 2.082 124.680 122.820 -0.370 0.000 1.835 377 A HA -0.068 4.258 4.320 0.010 0.000 0.215 377 A C 2.038 179.446 177.584 -0.293 0.000 1.199 377 A CA 1.368 53.172 52.037 -0.389 0.000 0.615 377 A CB -0.979 17.604 19.000 -0.695 0.000 0.838 377 A HN 0.433 nan 8.150 nan 0.000 0.444 378 I N -0.492 119.900 120.570 -0.298 0.000 2.143 378 I HA -0.356 3.820 4.170 0.010 0.000 0.245 378 I C 2.631 178.646 176.117 -0.170 0.000 1.068 378 I CA 1.887 63.071 61.300 -0.194 0.000 1.326 378 I CB -0.345 37.554 38.000 -0.169 0.000 1.028 378 I HN 0.241 nan 8.210 nan 0.000 0.412 379 K N 1.148 121.434 120.400 -0.190 0.000 2.044 379 K HA -0.160 4.166 4.320 0.010 0.000 0.210 379 K C 1.989 178.430 176.600 -0.266 0.000 1.049 379 K CA 1.989 58.154 56.287 -0.204 0.000 0.927 379 K CB -0.378 32.002 32.500 -0.201 0.000 0.713 379 K HN 0.386 nan 8.250 nan 0.000 0.443 380 A N -0.606 122.043 122.820 -0.285 0.000 2.206 380 A HA 0.184 4.510 4.320 0.010 0.000 0.211 380 A C 1.238 178.704 177.584 -0.198 0.000 1.158 380 A CA 1.229 53.078 52.037 -0.313 0.000 0.761 380 A CB -0.278 18.523 19.000 -0.332 0.000 0.801 380 A HN 0.459 nan 8.150 nan 0.000 0.473 381 G N -1.349 107.371 108.800 -0.133 0.000 2.147 381 G HA2 -0.183 3.783 3.960 0.010 0.000 0.244 381 G HA3 -0.183 3.783 3.960 0.010 0.000 0.244 381 G C 0.533 175.437 174.900 0.006 0.000 1.005 381 G CA 0.743 45.822 45.100 -0.035 0.000 0.713 381 G HN 1.700 nan 8.290 nan 0.000 0.515 382 V N -1.831 118.042 119.914 -0.068 0.000 2.838 382 V HA 0.622 4.748 4.120 0.010 0.000 0.363 382 V C 1.551 177.622 176.094 -0.038 0.000 1.324 382 V CA 0.934 63.176 62.300 -0.097 0.000 1.220 382 V CB -0.056 31.655 31.823 -0.187 0.000 1.328 382 V HN 0.855 nan 8.190 nan 0.000 0.595 383 S N 0.606 116.279 115.700 -0.046 0.000 2.453 383 S HA 0.093 4.569 4.470 0.010 0.000 0.231 383 S C 1.950 176.602 174.600 0.086 0.000 1.005 383 S CA 1.060 59.237 58.200 -0.038 0.000 0.949 383 S CB 0.082 63.208 63.200 -0.122 0.000 0.774 383 S HN 1.055 nan 8.310 nan 0.000 0.510 384 A N 1.831 124.695 122.820 0.074 0.000 1.898 384 A HA 0.204 4.530 4.320 0.010 0.000 0.216 384 A C 2.139 179.792 177.584 0.114 0.000 1.181 384 A CA 1.189 53.281 52.037 0.092 0.000 0.620 384 A CB -0.702 18.350 19.000 0.086 0.000 0.819 384 A HN 0.542 nan 8.150 nan 0.000 0.442 385 I N -1.902 118.736 120.570 0.113 0.000 2.761 385 I HA -0.094 4.082 4.170 0.010 0.000 0.261 385 I C 2.060 178.252 176.117 0.124 0.000 1.198 385 I CA 0.662 62.023 61.300 0.101 0.000 1.482 385 I CB -0.041 38.002 38.000 0.073 0.000 1.100 385 I HN 0.441 nan 8.210 nan 0.000 0.445 386 F N 1.394 121.338 119.950 -0.009 0.000 2.128 386 F HA -0.231 4.313 4.527 0.029 0.000 0.295 386 F C 2.122 177.932 175.800 0.017 0.000 1.100 386 F CA 1.719 59.720 58.000 0.002 0.000 1.260 386 F CB -0.239 38.752 39.000 -0.015 0.000 1.009 386 F HN 0.088 nan 8.300 nan 0.000 0.476 387 D N 0.565 121.166 120.400 0.334 0.000 2.097 387 D HA -0.165 4.481 4.640 0.010 0.000 0.197 387 D C 2.316 178.667 176.300 0.085 0.000 0.984 387 D CA 1.610 55.737 54.000 0.211 0.000 0.826 387 D CB -0.399 40.504 40.800 0.172 0.000 0.973 387 D HN 0.444 nan 8.370 nan 0.000 0.460 388 R N 0.701 121.243 120.500 0.069 0.000 2.189 388 R HA 0.020 4.366 4.340 0.010 0.000 0.223 388 R C 2.391 178.697 176.300 0.010 0.000 1.092 388 R CA 0.580 56.703 56.100 0.037 0.000 0.989 388 R CB -0.533 29.790 30.300 0.038 0.000 0.876 388 R HN 0.216 nan 8.270 nan 0.000 0.457 389 I N 1.426 121.990 120.570 -0.010 0.000 2.252 389 I HA -0.236 3.940 4.170 0.010 0.000 0.245 389 I C 2.188 178.273 176.117 -0.054 0.000 1.102 389 I CA 1.346 62.622 61.300 -0.039 0.000 1.385 389 I CB -0.110 37.843 38.000 -0.078 0.000 1.064 389 I HN 0.145 nan 8.210 nan 0.000 0.414 390 L N -0.751 120.425 121.223 -0.080 0.000 2.209 390 L HA -0.070 4.276 4.340 0.010 0.000 0.207 390 L C 2.522 179.382 176.870 -0.018 0.000 1.094 390 L CA 0.749 55.549 54.840 -0.067 0.000 0.790 390 L CB -0.343 41.656 42.059 -0.101 0.000 0.932 390 L HN 0.105 nan 8.230 nan 0.000 0.447 391 S N -0.347 115.354 115.700 0.002 0.000 2.371 391 S HA -0.092 4.384 4.470 0.010 0.000 0.221 391 S C 1.757 176.362 174.600 0.008 0.000 1.036 391 S CA 0.874 59.082 58.200 0.013 0.000 0.965 391 S CB -0.019 63.197 63.200 0.026 0.000 0.845 391 S HN 0.404 nan 8.310 nan 0.000 0.475 392 E N 0.437 120.641 120.200 0.008 0.000 2.285 392 E HA 0.105 4.461 4.350 0.010 0.000 0.194 392 E C 1.406 178.008 176.600 0.004 0.000 0.997 392 E CA 0.545 56.949 56.400 0.006 0.000 0.845 392 E CB 0.078 29.783 29.700 0.008 0.000 0.782 392 E HN 0.399 nan 8.360 nan 0.000 0.491 393 L N -0.944 120.280 121.223 0.002 0.000 2.777 393 L HA 0.093 4.439 4.340 0.010 0.000 0.172 393 L C 2.290 179.168 176.870 0.013 0.000 1.179 393 L CA 0.086 54.932 54.840 0.009 0.000 0.859 393 L CB -0.376 41.688 42.059 0.010 0.000 1.269 393 L HN -0.095 nan 8.230 nan 0.000 0.511 394 S N 0.486 116.186 115.700 0.001 0.000 2.369 394 S HA -0.204 4.272 4.470 0.010 0.000 0.225 394 S C 1.960 176.551 174.600 -0.014 0.000 1.043 394 S CA 1.744 59.938 58.200 -0.010 0.000 1.074 394 S CB -0.414 62.765 63.200 -0.035 0.000 0.962 394 S HN 0.154 nan 8.310 nan 0.000 0.433 395 V N 2.068 121.975 119.914 -0.011 0.000 2.255 395 V HA -0.235 3.891 4.120 0.010 0.000 0.247 395 V C 2.309 178.402 176.094 -0.002 0.000 1.051 395 V CA 1.818 64.113 62.300 -0.007 0.000 1.018 395 V CB -0.602 31.221 31.823 0.000 0.000 0.641 395 V HN 0.447 nan 8.190 nan 0.000 0.445 396 K N -0.782 119.620 120.400 0.004 0.000 2.147 396 K HA -0.120 4.206 4.320 0.010 0.000 0.205 396 K C 2.155 178.763 176.600 0.013 0.000 1.049 396 K CA 1.487 57.778 56.287 0.007 0.000 0.936 396 K CB -0.247 32.256 32.500 0.005 0.000 0.722 396 K HN 0.420 nan 8.250 nan 0.000 0.446 397 M N 0.760 120.375 119.600 0.025 0.000 2.099 397 M HA -0.173 4.312 4.480 0.010 0.000 0.262 397 M C 2.383 178.708 176.300 0.041 0.000 1.067 397 M CA 1.541 56.873 55.300 0.053 0.000 1.124 397 M CB -0.242 32.418 32.600 0.100 0.000 1.353 397 M HN 0.039 nan 8.290 nan 0.000 0.410 398 K N 0.731 121.135 120.400 0.006 0.000 2.009 398 K HA -0.226 4.100 4.320 0.010 0.000 0.210 398 K C 2.144 178.744 176.600 0.000 0.000 1.049 398 K CA 1.655 57.931 56.287 -0.017 0.000 0.929 398 K CB -0.223 32.251 32.500 -0.044 0.000 0.714 398 K HN 0.164 nan 8.250 nan 0.000 0.440 399 R N 0.599 121.100 120.500 0.001 0.000 2.139 399 R HA -0.121 4.224 4.340 0.010 0.000 0.243 399 R C 1.964 178.268 176.300 0.007 0.000 1.145 399 R CA 1.410 57.512 56.100 0.004 0.000 0.976 399 R CB -0.138 30.164 30.300 0.003 0.000 0.866 399 R HN 0.291 nan 8.270 nan 0.000 0.449 400 L N 0.460 121.689 121.223 0.009 0.000 2.567 400 L HA 0.070 4.416 4.340 0.010 0.000 0.225 400 L C -0.024 176.849 176.870 0.004 0.000 1.119 400 L CA 0.060 54.898 54.840 -0.003 0.000 0.871 400 L CB 0.030 42.084 42.059 -0.008 0.000 1.036 400 L HN 0.291 nan 8.230 nan 0.000 0.459 401 N N 0.585 119.309 118.700 0.039 0.000 2.780 401 N HA -0.180 4.565 4.740 0.010 0.000 0.248 401 N C -0.153 175.433 175.510 0.127 0.000 1.102 401 N CA 0.382 53.479 53.050 0.079 0.000 0.697 401 N CB -1.464 37.084 38.487 0.101 0.000 1.028 401 N HN 0.110 nan 8.380 nan 0.000 0.554 402 L N 1.880 123.188 121.223 0.142 0.000 2.540 402 L HA 0.044 4.389 4.340 0.010 0.000 0.276 402 L C 0.812 177.896 176.870 0.356 0.000 1.212 402 L CA 0.366 55.330 54.840 0.207 0.000 0.893 402 L CB 0.430 42.625 42.059 0.227 0.000 1.138 402 L HN 0.242 nan 8.230 nan 0.000 0.491 403 D N 2.270 122.832 120.400 0.269 0.000 2.442 403 D HA 0.288 4.934 4.640 0.010 0.000 0.254 403 D C 0.803 177.076 176.300 -0.045 0.000 1.069 403 D CA -0.723 53.446 54.000 0.281 0.000 1.017 403 D CB 0.670 41.629 40.800 0.265 0.000 1.172 403 D HN 0.368 nan 8.370 nan 0.000 0.561 404 R N -0.264 120.166 120.500 -0.117 0.000 2.127 404 R HA -0.048 4.297 4.340 0.010 0.000 0.238 404 R C 1.829 177.917 176.300 -0.353 0.000 1.134 404 R CA 1.597 57.419 56.100 -0.463 0.000 0.975 404 R CB -0.247 29.936 30.300 -0.195 0.000 0.865 404 R HN 0.452 nan 8.270 nan 0.000 0.447 405 R N 0.176 120.531 120.500 -0.242 0.000 2.073 405 R HA -0.001 4.345 4.340 0.010 0.000 0.229 405 R C 2.031 178.146 176.300 -0.308 0.000 1.120 405 R CA 1.838 57.752 56.100 -0.309 0.000 0.967 405 R CB -0.076 29.922 30.300 -0.504 0.000 0.862 405 R HN 0.415 nan 8.270 nan 0.000 0.436 406 E N -0.038 120.008 120.200 -0.255 0.000 2.150 406 E HA -0.186 4.170 4.350 0.010 0.000 0.193 406 E C 1.743 178.260 176.600 -0.139 0.000 0.985 406 E CA 0.889 57.212 56.400 -0.128 0.000 0.814 406 E CB -0.098 29.601 29.700 -0.001 0.000 0.752 406 E HN 0.142 nan 8.360 nan 0.000 0.466 407 L N 0.813 121.888 121.223 -0.247 0.000 2.093 407 L HA -0.102 4.244 4.340 0.010 0.000 0.208 407 L C 2.165 178.893 176.870 -0.236 0.000 1.085 407 L CA 1.500 56.172 54.840 -0.281 0.000 0.755 407 L CB -0.211 41.515 42.059 -0.555 0.000 0.904 407 L HN -0.101 nan 8.230 nan 0.000 0.435 408 S N -1.310 114.241 115.700 -0.248 0.000 2.370 408 S HA -0.220 4.255 4.470 0.010 0.000 0.226 408 S C 2.055 176.611 174.600 -0.072 0.000 1.033 408 S CA 1.488 59.590 58.200 -0.162 0.000 1.011 408 S CB -0.752 62.364 63.200 -0.139 0.000 0.852 408 S HN 0.635 nan 8.310 nan 0.000 0.457 409 C N 1.311 120.577 119.300 -0.057 0.000 2.432 409 C HA 0.036 4.502 4.460 0.010 0.000 0.277 409 C C 2.509 177.507 174.990 0.014 0.000 1.249 409 C CA 0.405 59.432 59.018 0.016 0.000 1.725 409 C CB -1.511 26.254 27.740 0.042 0.000 2.028 409 C HN 0.536 nan 8.230 nan 0.000 0.477 410 L N 0.587 121.796 121.223 -0.023 0.000 2.042 410 L HA -0.195 4.151 4.340 0.010 0.000 0.210 410 L C 2.649 179.502 176.870 -0.029 0.000 1.076 410 L CA 1.597 56.424 54.840 -0.021 0.000 0.749 410 L CB -0.656 41.379 42.059 -0.041 0.000 0.893 410 L HN 0.426 nan 8.230 nan 0.000 0.432 411 K N -0.056 120.310 120.400 -0.056 0.000 2.097 411 K HA -0.106 4.220 4.320 0.010 0.000 0.205 411 K C 2.221 178.798 176.600 -0.038 0.000 1.050 411 K CA 1.254 57.504 56.287 -0.062 0.000 0.938 411 K CB -0.177 32.252 32.500 -0.119 0.000 0.718 411 K HN 0.280 nan 8.250 nan 0.000 0.442 412 A N 1.613 124.421 122.820 -0.019 0.000 1.898 412 A HA -0.104 4.222 4.320 0.010 0.000 0.216 412 A C 2.114 179.671 177.584 -0.044 0.000 1.181 412 A CA 1.034 53.026 52.037 -0.075 0.000 0.620 412 A CB -0.525 18.511 19.000 0.060 0.000 0.819 412 A HN 0.144 nan 8.150 nan 0.000 0.442 413 I N -0.104 120.479 120.570 0.022 0.000 2.248 413 I HA -0.312 3.863 4.170 0.010 0.000 0.248 413 I C 2.274 178.398 176.117 0.012 0.000 1.107 413 I CA 1.406 62.712 61.300 0.010 0.000 1.373 413 I CB -0.311 37.697 38.000 0.014 0.000 1.055 413 I HN 0.342 nan 8.210 nan 0.000 0.418 414 I N -0.266 120.297 120.570 -0.012 0.000 2.163 414 I HA -0.297 3.879 4.170 0.010 0.000 0.240 414 I C 2.498 178.597 176.117 -0.029 0.000 1.081 414 I CA 1.125 62.417 61.300 -0.013 0.000 1.353 414 I CB -0.350 37.636 38.000 -0.024 0.000 1.054 414 I HN 0.214 nan 8.210 nan 0.000 0.407 415 L N 0.606 121.767 121.223 -0.104 0.000 1.990 415 L HA -0.213 4.133 4.340 0.010 0.000 0.213 415 L C 0.929 177.741 176.870 -0.096 0.000 1.072 415 L CA 1.848 56.579 54.840 -0.180 0.000 0.755 415 L CB -0.823 40.980 42.059 -0.428 0.000 0.889 415 L HN 0.137 nan 8.230 nan 0.000 0.432 416 Y N 1.135 121.452 120.300 0.029 0.000 2.758 416 Y HA 0.139 4.702 4.550 0.022 0.000 0.351 416 Y C 0.482 176.387 175.900 0.009 0.000 1.214 416 Y CA -0.355 57.764 58.100 0.033 0.000 1.983 416 Y CB -1.535 36.935 38.460 0.018 0.000 2.062 416 Y HN 0.320 nan 8.280 nan 0.000 0.416 417 N N 3.485 122.274 118.700 0.149 0.000 2.501 417 N HA 0.178 4.923 4.740 0.010 0.000 0.245 417 N C -1.996 173.564 175.510 0.083 0.000 0.974 417 N CA -1.896 51.211 53.050 0.094 0.000 0.941 417 N CB 1.403 39.931 38.487 0.068 0.000 1.122 417 N HN 0.086 nan 8.380 nan 0.000 0.507 418 P HA 0.072 nan 4.420 nan 0.000 0.245 418 P C -0.404 176.919 177.300 0.038 0.000 1.206 418 P CA 0.528 63.656 63.100 0.046 0.000 0.781 418 P CB 0.456 32.175 31.700 0.032 0.000 0.994 419 D N 0.281 120.706 120.400 0.042 0.000 2.336 419 D HA 0.153 4.799 4.640 0.010 0.000 0.228 419 D C 0.820 177.141 176.300 0.035 0.000 1.120 419 D CA 0.050 54.071 54.000 0.036 0.000 0.839 419 D CB 0.229 41.050 40.800 0.037 0.000 0.932 419 D HN 0.312 nan 8.370 nan 0.000 0.509 420 I N 1.047 121.640 120.570 0.038 0.000 2.428 420 I HA 0.093 4.268 4.170 0.010 0.000 0.289 420 I C 1.111 177.247 176.117 0.032 0.000 1.019 420 I CA -0.687 60.636 61.300 0.039 0.000 1.351 420 I CB 1.077 39.106 38.000 0.048 0.000 1.412 420 I HN -0.302 nan 8.210 nan 0.000 0.513 421 R N 4.392 124.910 120.500 0.031 0.000 2.570 421 R HA 0.189 4.535 4.340 0.010 0.000 0.277 421 R C 1.011 177.326 176.300 0.025 0.000 1.039 421 R CA 1.188 57.303 56.100 0.025 0.000 1.065 421 R CB 0.250 30.565 30.300 0.025 0.000 0.964 421 R HN 0.996 nan 8.270 nan 0.000 0.428 422 G N 3.849 112.660 108.800 0.018 0.000 2.234 422 G HA2 -0.269 3.696 3.960 0.010 0.000 0.235 422 G HA3 -0.269 3.696 3.960 0.010 0.000 0.235 422 G C 0.362 175.269 174.900 0.010 0.000 0.997 422 G CA 0.012 45.121 45.100 0.015 0.000 0.623 422 G HN 0.584 nan 8.290 nan 0.000 0.514 423 I N 0.754 121.332 120.570 0.012 0.000 2.710 423 I HA 0.167 4.343 4.170 0.010 0.000 0.286 423 I C 1.585 177.701 176.117 -0.001 0.000 1.181 423 I CA 0.171 61.475 61.300 0.006 0.000 1.430 423 I CB 1.224 39.233 38.000 0.015 0.000 1.367 423 I HN 0.028 nan 8.210 nan 0.000 0.577 424 K N 2.631 123.026 120.400 -0.010 0.000 2.121 424 K HA 0.098 4.424 4.320 0.010 0.000 0.203 424 K C 0.831 177.423 176.600 -0.014 0.000 1.041 424 K CA 0.874 57.154 56.287 -0.013 0.000 0.969 424 K CB 0.177 32.666 32.500 -0.020 0.000 0.799 424 K HN 0.493 nan 8.250 nan 0.000 0.456 425 S N 1.741 117.430 115.700 -0.019 0.000 3.513 425 S HA 0.195 4.671 4.470 0.010 0.000 0.209 425 S C 0.703 175.294 174.600 -0.015 0.000 1.446 425 S CA -0.234 57.954 58.200 -0.020 0.000 1.150 425 S CB 0.029 63.212 63.200 -0.028 0.000 1.266 425 S HN 0.163 nan 8.310 nan 0.000 0.502 426 R N 1.658 122.153 120.500 -0.009 0.000 2.083 426 R HA -0.148 4.198 4.340 0.010 0.000 0.237 426 R C 2.509 178.800 176.300 -0.016 0.000 1.137 426 R CA 1.561 57.659 56.100 -0.004 0.000 0.951 426 R CB -0.518 29.782 30.300 0.001 0.000 0.851 426 R HN 0.564 nan 8.270 nan 0.000 0.434 427 A N 1.371 124.177 122.820 -0.023 0.000 1.865 427 A HA -0.271 4.055 4.320 0.010 0.000 0.217 427 A C 2.100 179.646 177.584 -0.063 0.000 1.191 427 A CA 1.880 53.894 52.037 -0.037 0.000 0.623 427 A CB -0.568 18.412 19.000 -0.034 0.000 0.826 427 A HN 0.368 nan 8.150 nan 0.000 0.444 428 E N 0.391 120.552 120.200 -0.064 0.000 2.097 428 E HA -0.191 4.164 4.350 0.010 0.000 0.196 428 E C 1.671 178.195 176.600 -0.128 0.000 1.000 428 E CA 1.888 58.229 56.400 -0.099 0.000 0.804 428 E CB -0.462 29.199 29.700 -0.065 0.000 0.740 428 E HN 0.659 nan 8.360 nan 0.000 0.454 429 I N 0.250 120.778 120.570 -0.070 0.000 2.252 429 I HA -0.182 3.994 4.170 0.010 0.000 0.245 429 I C 2.448 178.510 176.117 -0.093 0.000 1.102 429 I CA 1.420 62.691 61.300 -0.048 0.000 1.385 429 I CB -0.414 37.615 38.000 0.048 0.000 1.064 429 I HN 0.191 nan 8.210 nan 0.000 0.414 430 E N 1.136 121.296 120.200 -0.068 0.000 2.153 430 E HA -0.260 4.096 4.350 0.010 0.000 0.194 430 E C 2.038 178.558 176.600 -0.134 0.000 0.988 430 E CA 1.479 57.838 56.400 -0.068 0.000 0.811 430 E CB -0.124 29.558 29.700 -0.030 0.000 0.746 430 E HN 0.191 nan 8.360 nan 0.000 0.466 431 M N -0.230 119.267 119.600 -0.172 0.000 2.099 431 M HA -0.083 4.403 4.480 0.010 0.000 0.262 431 M C 2.139 178.222 176.300 -0.362 0.000 1.067 431 M CA 1.264 56.427 55.300 -0.228 0.000 1.124 431 M CB -0.743 31.725 32.600 -0.220 0.000 1.353 431 M HN 0.325 nan 8.290 nan 0.000 0.410 432 C N -0.529 118.503 119.300 -0.448 0.000 2.398 432 C HA -0.186 4.280 4.460 0.010 0.000 0.276 432 C C 2.789 177.468 174.990 -0.518 0.000 1.222 432 C CA 1.464 60.105 59.018 -0.629 0.000 1.746 432 C CB -1.242 25.808 27.740 -1.149 0.000 2.039 432 C HN 0.615 nan 8.230 nan 0.000 0.470 433 R N 1.247 121.529 120.500 -0.362 0.000 2.091 433 R HA -0.181 4.165 4.340 0.010 0.000 0.238 433 R C 2.017 178.021 176.300 -0.494 0.000 1.136 433 R CA 1.933 57.865 56.100 -0.279 0.000 0.959 433 R CB -0.372 29.787 30.300 -0.234 0.000 0.856 433 R HN 0.617 nan 8.270 nan 0.000 0.437 434 E N 0.114 120.112 120.200 -0.338 0.000 2.150 434 E HA -0.163 4.192 4.350 0.010 0.000 0.193 434 E C 1.910 178.426 176.600 -0.140 0.000 0.985 434 E CA 1.194 57.511 56.400 -0.139 0.000 0.814 434 E CB 0.114 29.802 29.700 -0.020 0.000 0.752 434 E HN 0.404 nan 8.360 nan 0.000 0.466 435 K N 0.336 120.532 120.400 -0.340 0.000 2.148 435 K HA -0.067 4.259 4.320 0.010 0.000 0.204 435 K C 2.063 178.518 176.600 -0.241 0.000 1.050 435 K CA 0.759 56.789 56.287 -0.429 0.000 0.942 435 K CB 0.138 32.035 32.500 -1.004 0.000 0.724 435 K HN -0.011 nan 8.250 nan 0.000 0.446 436 V N 0.599 120.419 119.914 -0.157 0.000 2.453 436 V HA -0.215 3.910 4.120 0.010 0.000 0.247 436 V C 1.859 178.049 176.094 0.159 0.000 1.048 436 V CA 1.414 63.750 62.300 0.059 0.000 1.049 436 V CB -0.561 31.334 31.823 0.120 0.000 0.672 436 V HN 0.189 nan 8.190 nan 0.000 0.457 437 Y N 1.038 121.408 120.300 0.117 0.000 2.097 437 Y HA -0.218 4.337 4.550 0.007 0.000 0.282 437 Y C 2.620 178.612 175.900 0.154 0.000 1.152 437 Y CA 1.017 59.254 58.100 0.228 0.000 1.136 437 Y CB -1.399 37.182 38.460 0.201 0.000 0.975 437 Y HN 0.206 nan 8.280 nan 0.000 0.498 438 A N -0.887 122.057 122.820 0.207 0.000 1.908 438 A HA -0.233 4.093 4.320 0.010 0.000 0.218 438 A C 2.503 180.140 177.584 0.089 0.000 1.181 438 A CA 1.931 54.010 52.037 0.070 0.000 0.627 438 A CB -1.446 17.555 19.000 0.002 0.000 0.818 438 A HN 0.565 nan 8.150 nan 0.000 0.445 439 C N -1.542 117.827 119.300 0.115 0.000 2.432 439 C HA -0.046 4.420 4.460 0.010 0.000 0.277 439 C C 2.531 177.637 174.990 0.193 0.000 1.249 439 C CA 1.080 60.179 59.018 0.135 0.000 1.725 439 C CB -1.404 26.419 27.740 0.139 0.000 2.028 439 C HN 0.678 nan 8.230 nan 0.000 0.477 440 L N 1.618 122.995 121.223 0.257 0.000 2.012 440 L HA -0.141 4.205 4.340 0.010 0.000 0.210 440 L C 2.075 179.171 176.870 0.375 0.000 1.073 440 L CA 2.474 57.513 54.840 0.331 0.000 0.748 440 L CB -1.031 41.274 42.059 0.410 0.000 0.891 440 L HN 0.332 nan 8.230 nan 0.000 0.431 441 D N -0.946 119.626 120.400 0.288 0.000 2.104 441 D HA -0.279 4.367 4.640 0.010 0.000 0.194 441 D C 2.150 178.485 176.300 0.058 0.000 0.994 441 D CA 1.530 55.541 54.000 0.019 0.000 0.830 441 D CB -0.090 40.473 40.800 -0.395 0.000 0.959 441 D HN 0.558 nan 8.370 nan 0.000 0.452 442 E N -1.242 119.003 120.200 0.074 0.000 2.058 442 E HA -0.319 4.037 4.350 0.010 0.000 0.194 442 E C 1.998 178.663 176.600 0.108 0.000 0.997 442 E CA 1.213 57.654 56.400 0.068 0.000 0.801 442 E CB -0.211 29.532 29.700 0.071 0.000 0.746 442 E HN 0.477 nan 8.360 nan 0.000 0.450 443 H N -0.327 118.798 119.070 0.091 0.000 2.352 443 H HA -0.128 4.437 4.556 0.015 0.000 0.299 443 H C 2.085 177.499 175.328 0.143 0.000 1.097 443 H CA 2.140 58.252 56.048 0.106 0.000 1.311 443 H CB -0.451 29.384 29.762 0.122 0.000 1.377 443 H HN 0.247 nan 8.280 nan 0.000 0.504 444 C N 0.740 120.155 119.300 0.190 0.000 2.432 444 C HA -0.091 4.375 4.460 0.010 0.000 0.277 444 C C 2.783 177.827 174.990 0.090 0.000 1.249 444 C CA 0.887 60.014 59.018 0.181 0.000 1.725 444 C CB -0.642 27.235 27.740 0.227 0.000 2.028 444 C HN 0.597 nan 8.230 nan 0.000 0.477 445 R N 0.437 120.964 120.500 0.045 0.000 2.083 445 R HA -0.081 4.265 4.340 0.010 0.000 0.237 445 R C 1.927 178.214 176.300 -0.021 0.000 1.137 445 R CA 1.216 57.322 56.100 0.009 0.000 0.951 445 R CB -1.156 29.139 30.300 -0.008 0.000 0.851 445 R HN 0.382 nan 8.270 nan 0.000 0.434 446 L N 1.381 122.576 121.223 -0.047 0.000 2.027 446 L HA -0.117 4.229 4.340 0.010 0.000 0.206 446 L C 2.159 178.940 176.870 -0.148 0.000 1.074 446 L CA 1.763 56.554 54.840 -0.082 0.000 0.745 446 L CB -0.622 41.395 42.059 -0.071 0.000 0.898 446 L HN 0.121 nan 8.230 nan 0.000 0.433 447 E N -1.690 118.355 120.200 -0.258 0.000 2.340 447 E HA 0.063 4.418 4.350 0.010 0.000 0.194 447 E C 0.424 176.699 176.600 -0.541 0.000 0.996 447 E CA 0.447 56.601 56.400 -0.410 0.000 0.869 447 E CB 0.223 29.562 29.700 -0.601 0.000 0.835 447 E HN 0.545 nan 8.360 nan 0.000 0.493 448 H N 0.341 119.363 119.070 -0.080 0.000 2.624 448 H HA 0.163 4.725 4.556 0.009 0.000 0.233 448 H C -1.713 173.607 175.328 -0.013 0.000 1.376 448 H CA -1.177 54.855 56.048 -0.027 0.000 1.137 448 H CB 0.925 30.687 29.762 0.001 0.000 1.867 448 H HN 0.033 nan 8.280 nan 0.000 0.547 449 P HA -0.100 nan 4.420 nan 0.000 0.226 449 P C 1.591 178.912 177.300 0.036 0.000 1.146 449 P CA 0.895 64.011 63.100 0.026 0.000 0.773 449 P CB 0.009 31.706 31.700 -0.005 0.000 0.772 450 G N -0.621 108.210 108.800 0.052 0.000 2.511 450 G HA2 -0.105 3.861 3.960 0.010 0.000 0.217 450 G HA3 -0.105 3.861 3.960 0.010 0.000 0.217 450 G C 0.053 174.982 174.900 0.049 0.000 1.133 450 G CA 0.197 45.324 45.100 0.046 0.000 0.792 450 G HN 0.273 nan 8.290 nan 0.000 0.539 451 D N -0.070 120.368 120.400 0.064 0.000 2.440 451 D HA 0.252 4.898 4.640 0.010 0.000 0.252 451 D C 0.415 176.747 176.300 0.053 0.000 1.180 451 D CA -0.736 53.294 54.000 0.049 0.000 0.894 451 D CB 1.125 41.951 40.800 0.043 0.000 1.111 451 D HN 0.171 nan 8.370 nan 0.000 0.544 452 D N 1.088 121.512 120.400 0.041 0.000 2.363 452 D HA 0.054 4.700 4.640 0.010 0.000 0.220 452 D C 1.660 177.994 176.300 0.057 0.000 0.994 452 D CA 0.096 54.121 54.000 0.041 0.000 0.890 452 D CB 0.226 41.038 40.800 0.021 0.000 0.906 452 D HN 0.379 nan 8.370 nan 0.000 0.530 453 G N -0.017 108.814 108.800 0.052 0.000 3.042 453 G HA2 -0.078 3.888 3.960 0.010 0.000 0.212 453 G HA3 -0.078 3.888 3.960 0.010 0.000 0.212 453 G C 1.396 176.333 174.900 0.061 0.000 1.166 453 G CA -0.374 44.760 45.100 0.055 0.000 0.767 453 G HN 0.145 nan 8.290 nan 0.000 0.546 454 R N -0.238 120.301 120.500 0.065 0.000 2.080 454 R HA -0.127 4.219 4.340 0.010 0.000 0.236 454 R C 2.087 178.434 176.300 0.078 0.000 1.137 454 R CA 1.506 57.630 56.100 0.040 0.000 0.943 454 R CB -0.479 29.826 30.300 0.008 0.000 0.846 454 R HN 0.304 nan 8.270 nan 0.000 0.431 455 F N 1.120 121.066 119.950 -0.007 0.000 2.063 455 F HA -0.307 4.229 4.527 0.016 0.000 0.298 455 F C 2.136 177.927 175.800 -0.016 0.000 1.109 455 F CA 2.083 60.083 58.000 -0.001 0.000 1.212 455 F CB -0.598 38.399 39.000 -0.005 0.000 0.973 455 F HN 0.168 nan 8.300 nan 0.000 0.480 456 A N -0.198 122.654 122.820 0.053 0.000 1.898 456 A HA -0.171 4.155 4.320 0.010 0.000 0.216 456 A C 2.234 179.757 177.584 -0.102 0.000 1.181 456 A CA 2.411 54.412 52.037 -0.061 0.000 0.620 456 A CB -1.625 17.401 19.000 0.044 0.000 0.819 456 A HN 0.570 nan 8.150 nan 0.000 0.442 457 Q N -0.039 119.730 119.800 -0.052 0.000 2.084 457 Q HA -0.046 4.300 4.340 0.010 0.000 0.202 457 Q C 2.135 178.090 176.000 -0.076 0.000 0.978 457 Q CA 1.699 57.472 55.803 -0.050 0.000 0.844 457 Q CB -1.089 27.633 28.738 -0.027 0.000 0.898 457 Q HN 0.721 nan 8.270 nan 0.000 0.426 458 L N -0.230 120.931 121.223 -0.104 0.000 2.083 458 L HA -0.140 4.206 4.340 0.010 0.000 0.209 458 L C 2.695 179.486 176.870 -0.132 0.000 1.083 458 L CA 1.131 55.908 54.840 -0.105 0.000 0.752 458 L CB -0.381 41.613 42.059 -0.109 0.000 0.899 458 L HN 0.385 nan 8.230 nan 0.000 0.433 459 L N -0.624 120.470 121.223 -0.215 0.000 2.201 459 L HA -0.186 4.160 4.340 0.010 0.000 0.212 459 L C 2.419 179.230 176.870 -0.099 0.000 1.105 459 L CA 0.706 55.434 54.840 -0.186 0.000 0.775 459 L CB -0.345 41.537 42.059 -0.294 0.000 0.913 459 L HN 0.303 nan 8.230 nan 0.000 0.440 460 L N -0.500 120.673 121.223 -0.084 0.000 2.265 460 L HA -0.171 4.174 4.340 0.010 0.000 0.215 460 L C 2.653 179.503 176.870 -0.033 0.000 1.117 460 L CA 0.662 55.474 54.840 -0.048 0.000 0.782 460 L CB -0.455 41.582 42.059 -0.037 0.000 0.914 460 L HN 0.287 nan 8.230 nan 0.000 0.441 461 R N 0.006 120.486 120.500 -0.034 0.000 2.189 461 R HA -0.041 4.305 4.340 0.010 0.000 0.223 461 R C 2.124 178.414 176.300 -0.017 0.000 1.092 461 R CA 0.822 56.911 56.100 -0.020 0.000 0.989 461 R CB -0.603 29.689 30.300 -0.015 0.000 0.876 461 R HN 0.413 nan 8.270 nan 0.000 0.457 462 L N 0.637 121.847 121.223 -0.021 0.000 2.012 462 L HA -0.147 4.199 4.340 0.010 0.000 0.210 462 L C -0.541 176.323 176.870 -0.009 0.000 1.073 462 L CA 1.621 56.453 54.840 -0.013 0.000 0.748 462 L CB -1.592 40.464 42.059 -0.005 0.000 0.891 462 L HN 0.101 nan 8.230 nan 0.000 0.431 463 P HA -0.142 nan 4.420 nan 0.000 0.217 463 P C 1.427 178.723 177.300 -0.006 0.000 1.150 463 P CA 1.643 64.740 63.100 -0.005 0.000 0.832 463 P CB 0.020 31.717 31.700 -0.005 0.000 0.787 464 A N -0.861 121.954 122.820 -0.007 0.000 1.969 464 A HA -0.126 4.200 4.320 0.010 0.000 0.218 464 A C 2.196 179.775 177.584 -0.007 0.000 1.169 464 A CA 1.059 53.093 52.037 -0.005 0.000 0.635 464 A CB -1.560 17.438 19.000 -0.003 0.000 0.810 464 A HN 0.127 nan 8.150 nan 0.000 0.445 465 L N -0.990 120.227 121.223 -0.011 0.000 2.027 465 L HA -0.156 4.189 4.340 0.010 0.000 0.206 465 L C 2.812 179.667 176.870 -0.025 0.000 1.074 465 L CA 1.700 56.530 54.840 -0.017 0.000 0.745 465 L CB -0.317 41.731 42.059 -0.018 0.000 0.898 465 L HN 0.495 nan 8.230 nan 0.000 0.433 466 R N -0.924 119.563 120.500 -0.021 0.000 2.073 466 R HA -0.202 4.144 4.340 0.010 0.000 0.234 466 R C 2.497 178.783 176.300 -0.023 0.000 1.134 466 R CA 1.834 57.920 56.100 -0.024 0.000 0.952 466 R CB -0.288 30.004 30.300 -0.013 0.000 0.850 466 R HN 0.243 nan 8.270 nan 0.000 0.433 467 S N 0.293 115.985 115.700 -0.014 0.000 2.359 467 S HA -0.115 4.361 4.470 0.010 0.000 0.224 467 S C 1.957 176.551 174.600 -0.009 0.000 1.035 467 S CA 1.452 59.646 58.200 -0.010 0.000 1.018 467 S CB -0.205 62.993 63.200 -0.004 0.000 0.876 467 S HN 0.372 nan 8.310 nan 0.000 0.448 468 I N 0.911 121.477 120.570 -0.007 0.000 2.226 468 I HA -0.135 4.040 4.170 0.010 0.000 0.245 468 I C 2.737 178.847 176.117 -0.012 0.000 1.100 468 I CA 1.351 62.652 61.300 0.001 0.000 1.374 468 I CB -0.543 37.457 38.000 0.000 0.000 1.057 468 I HN 0.370 nan 8.210 nan 0.000 0.413 469 S N 1.098 116.774 115.700 -0.039 0.000 2.383 469 S HA -0.143 4.332 4.470 0.010 0.000 0.229 469 S C 2.058 176.610 174.600 -0.081 0.000 1.030 469 S CA 1.281 59.432 58.200 -0.082 0.000 1.002 469 S CB -0.284 62.852 63.200 -0.106 0.000 0.829 469 S HN 0.349 nan 8.310 nan 0.000 0.467 470 L N 0.701 121.893 121.223 -0.051 0.000 2.093 470 L HA -0.049 4.297 4.340 0.010 0.000 0.208 470 L C 2.621 179.472 176.870 -0.033 0.000 1.085 470 L CA 0.961 55.776 54.840 -0.042 0.000 0.755 470 L CB -0.393 41.649 42.059 -0.028 0.000 0.904 470 L HN 0.208 nan 8.230 nan 0.000 0.435 471 K N -0.451 119.941 120.400 -0.014 0.000 2.097 471 K HA -0.092 4.234 4.320 0.010 0.000 0.205 471 K C 2.186 178.826 176.600 0.066 0.000 1.050 471 K CA 1.193 57.481 56.287 0.001 0.000 0.938 471 K CB -1.031 31.497 32.500 0.047 0.000 0.718 471 K HN 0.325 nan 8.250 nan 0.000 0.442 472 C N 1.432 120.777 119.300 0.074 0.000 2.413 472 C HA -0.123 4.343 4.460 0.010 0.000 0.276 472 C C 2.925 177.956 174.990 0.067 0.000 1.236 472 C CA 0.841 59.918 59.018 0.099 0.000 1.735 472 C CB -0.714 27.030 27.740 0.007 0.000 2.031 472 C HN 0.569 nan 8.230 nan 0.000 0.474 473 Q N 0.526 120.323 119.800 -0.005 0.000 2.096 473 Q HA -0.215 4.131 4.340 0.010 0.000 0.204 473 Q C 1.693 177.702 176.000 0.015 0.000 0.982 473 Q CA 1.805 57.620 55.803 0.020 0.000 0.850 473 Q CB -0.159 28.580 28.738 0.000 0.000 0.901 473 Q HN 0.596 nan 8.270 nan 0.000 0.422 474 D N -0.479 119.891 120.400 -0.050 0.000 2.104 474 D HA -0.192 4.454 4.640 0.010 0.000 0.194 474 D C 1.855 178.022 176.300 -0.222 0.000 0.994 474 D CA 1.118 55.035 54.000 -0.139 0.000 0.830 474 D CB -0.331 40.343 40.800 -0.211 0.000 0.959 474 D HN 0.411 nan 8.370 nan 0.000 0.452 475 H N 0.341 119.310 119.070 -0.167 0.000 2.352 475 H HA -0.037 4.525 4.556 0.009 0.000 0.299 475 H C 2.485 177.639 175.328 -0.291 0.000 1.097 475 H CA 0.608 56.451 56.048 -0.341 0.000 1.311 475 H CB -0.309 29.341 29.762 -0.187 0.000 1.377 475 H HN 0.180 nan 8.280 nan 0.000 0.504 476 L N -0.449 120.813 121.223 0.066 0.000 2.042 476 L HA -0.201 4.145 4.340 0.010 0.000 0.210 476 L C 3.256 180.156 176.870 0.049 0.000 1.076 476 L CA 1.733 56.641 54.840 0.114 0.000 0.749 476 L CB -0.900 41.266 42.059 0.179 0.000 0.893 476 L HN 0.262 nan 8.230 nan 0.000 0.432 477 F N -0.579 119.372 119.950 0.002 0.000 2.206 477 F HA -0.087 4.446 4.527 0.010 0.000 0.298 477 F C 2.226 178.000 175.800 -0.044 0.000 1.090 477 F CA 1.417 59.414 58.000 -0.005 0.000 1.323 477 F CB -0.692 38.305 39.000 -0.004 0.000 1.028 477 F HN -0.010 nan 8.300 nan 0.000 0.492 478 L N -1.273 119.854 121.223 -0.160 0.000 2.046 478 L HA -0.134 4.212 4.340 0.010 0.000 0.208 478 L C 2.397 179.217 176.870 -0.083 0.000 1.077 478 L CA 1.667 56.376 54.840 -0.219 0.000 0.747 478 L CB -0.555 41.223 42.059 -0.469 0.000 0.896 478 L HN 0.365 nan 8.230 nan 0.000 0.432 479 F N 0.342 120.326 119.950 0.057 0.000 2.789 479 F HA 0.136 4.667 4.527 0.006 0.000 0.300 479 F C 1.676 177.499 175.800 0.038 0.000 1.132 479 F CA 0.488 58.517 58.000 0.048 0.000 1.404 479 F CB -1.137 37.893 39.000 0.051 0.000 1.114 479 F HN 0.064 nan 8.300 nan 0.000 0.584 480 R N 1.669 122.274 120.500 0.176 0.000 2.974 480 R HA -0.160 4.186 4.340 0.010 0.000 0.258 480 R C 0.166 176.519 176.300 0.088 0.000 0.892 480 R CA 1.219 57.381 56.100 0.104 0.000 0.664 480 R CB -3.429 26.938 30.300 0.111 0.000 1.478 480 R HN 0.761 nan 8.270 nan 0.000 0.498 481 I N -1.733 118.869 120.570 0.053 0.000 3.621 481 I HA 0.344 4.520 4.170 0.010 0.000 0.325 481 I C 0.509 176.556 176.117 -0.117 0.000 1.554 481 I CA 0.136 61.441 61.300 0.009 0.000 1.053 481 I CB 1.077 39.114 38.000 0.061 0.000 1.302 481 I HN 0.571 nan 8.210 nan 0.000 0.518 482 T N -1.752 112.681 114.554 -0.203 0.000 2.945 482 T HA 0.473 4.829 4.350 0.010 0.000 0.286 482 T C 0.209 174.683 174.700 -0.378 0.000 1.025 482 T CA -0.490 61.306 62.100 -0.507 0.000 1.039 482 T CB 2.078 70.581 68.868 -0.608 0.000 1.068 482 T HN 0.193 nan 8.240 nan 0.000 0.497 483 S N 0.279 115.696 115.700 -0.471 0.000 2.573 483 S HA 0.056 4.531 4.470 0.010 0.000 0.277 483 S C 0.831 175.386 174.600 -0.075 0.000 1.346 483 S CA -0.371 57.728 58.200 -0.167 0.000 1.034 483 S CB -0.123 63.064 63.200 -0.021 0.000 0.879 483 S HN 0.729 nan 8.310 nan 0.000 0.528 484 D N 1.627 121.997 120.400 -0.050 0.000 2.234 484 D HA 0.008 4.654 4.640 0.010 0.000 0.205 484 D C 0.810 177.114 176.300 0.007 0.000 0.962 484 D CA 0.667 54.647 54.000 -0.034 0.000 0.855 484 D CB -0.041 40.724 40.800 -0.058 0.000 0.951 484 D HN 0.455 nan 8.370 nan 0.000 0.500 485 R N 1.694 122.206 120.500 0.020 0.000 2.442 485 R HA 0.115 4.461 4.340 0.010 0.000 0.291 485 R C -2.290 174.051 176.300 0.069 0.000 1.069 485 R CA -1.097 55.020 56.100 0.029 0.000 1.022 485 R CB 0.746 31.055 30.300 0.014 0.000 0.976 485 R HN -0.058 nan 8.270 nan 0.000 0.443 486 P HA -0.080 nan 4.420 nan 0.000 0.271 486 P C 0.375 177.604 177.300 -0.119 0.000 1.220 486 P CA -0.139 62.969 63.100 0.012 0.000 0.768 486 P CB 0.885 32.585 31.700 -0.001 0.000 0.848 487 L N 4.087 125.129 121.223 -0.302 0.000 2.089 487 L HA -0.249 4.096 4.340 0.010 0.000 0.213 487 L C 2.083 178.586 176.870 -0.612 0.000 1.079 487 L CA 2.108 56.454 54.840 -0.823 0.000 0.758 487 L CB -1.192 40.029 42.059 -1.396 0.000 0.891 487 L HN 0.274 nan 8.230 nan 0.000 0.433 488 E N -0.034 120.008 120.200 -0.263 0.000 2.086 488 E HA -0.263 4.092 4.350 0.010 0.000 0.200 488 E C 2.141 178.710 176.600 -0.051 0.000 1.012 488 E CA 1.920 58.285 56.400 -0.059 0.000 0.812 488 E CB -0.260 29.439 29.700 -0.000 0.000 0.743 488 E HN 0.616 nan 8.360 nan 0.000 0.453 489 E N -0.338 119.811 120.200 -0.084 0.000 2.077 489 E HA -0.181 4.175 4.350 0.010 0.000 0.193 489 E C 1.897 178.457 176.600 -0.066 0.000 0.989 489 E CA 0.875 57.245 56.400 -0.052 0.000 0.800 489 E CB -0.091 29.583 29.700 -0.042 0.000 0.746 489 E HN 0.104 nan 8.360 nan 0.000 0.452 490 L N -0.083 121.041 121.223 -0.164 0.000 2.046 490 L HA -0.173 4.173 4.340 0.010 0.000 0.208 490 L C 2.102 178.924 176.870 -0.080 0.000 1.077 490 L CA 1.496 56.235 54.840 -0.168 0.000 0.747 490 L CB -0.672 41.203 42.059 -0.307 0.000 0.896 490 L HN 0.099 nan 8.230 nan 0.000 0.432 491 F N -0.837 119.035 119.950 -0.130 0.000 2.113 491 F HA -0.152 4.378 4.527 0.004 0.000 0.297 491 F C 2.424 178.181 175.800 -0.071 0.000 1.103 491 F CA 0.713 58.645 58.000 -0.114 0.000 1.248 491 F CB -1.002 37.928 39.000 -0.118 0.000 0.999 491 F HN -0.053 nan 8.300 nan 0.000 0.475 492 L N -0.045 121.267 121.223 0.148 0.000 2.042 492 L HA -0.252 4.094 4.340 0.010 0.000 0.210 492 L C 2.271 179.166 176.870 0.041 0.000 1.076 492 L CA 1.661 56.541 54.840 0.068 0.000 0.749 492 L CB -0.355 41.727 42.059 0.039 0.000 0.893 492 L HN 0.219 nan 8.230 nan 0.000 0.432 493 E N -0.926 119.295 120.200 0.035 0.000 2.106 493 E HA -0.296 4.060 4.350 0.010 0.000 0.192 493 E C 2.038 178.658 176.600 0.032 0.000 0.984 493 E CA 1.083 57.499 56.400 0.027 0.000 0.806 493 E CB -0.078 29.635 29.700 0.021 0.000 0.750 493 E HN 0.560 nan 8.360 nan 0.000 0.458 494 Q N 0.783 120.606 119.800 0.037 0.000 2.123 494 Q HA -0.111 4.235 4.340 0.010 0.000 0.199 494 Q C 2.271 178.260 176.000 -0.018 0.000 0.966 494 Q CA 0.695 56.501 55.803 0.005 0.000 0.845 494 Q CB 0.102 28.808 28.738 -0.053 0.000 0.907 494 Q HN 0.270 nan 8.270 nan 0.000 0.439 495 L N 0.523 121.746 121.223 0.000 0.000 2.046 495 L HA -0.188 4.158 4.340 0.010 0.000 0.208 495 L C 1.948 178.814 176.870 -0.006 0.000 1.077 495 L CA 1.374 56.211 54.840 -0.006 0.000 0.747 495 L CB -0.280 41.784 42.059 0.008 0.000 0.896 495 L HN 0.259 nan 8.230 nan 0.000 0.432 496 E N -0.038 120.162 120.200 0.002 0.000 2.515 496 E HA 0.027 4.383 4.350 0.010 0.000 0.201 496 E C 0.509 177.112 176.600 0.005 0.000 1.071 496 E CA 0.093 56.493 56.400 0.000 0.000 0.880 496 E CB 0.094 29.796 29.700 0.003 0.000 0.828 496 E HN 0.429 nan 8.360 nan 0.000 0.540 497 A N 2.198 125.023 122.820 0.009 0.000 2.311 497 A HA 0.466 4.792 4.320 0.010 0.000 0.334 497 A C -2.321 175.273 177.584 0.016 0.000 1.139 497 A CA -1.590 50.459 52.037 0.020 0.000 0.830 497 A CB 0.530 19.553 19.000 0.039 0.000 1.234 497 A HN -0.116 nan 8.150 nan 0.000 0.483 498 P HA 0.300 nan 4.420 nan 0.000 0.272 498 P C -2.631 174.689 177.300 0.034 0.000 1.240 498 P CA -0.873 62.240 63.100 0.022 0.000 0.791 498 P CB -0.124 31.590 31.700 0.025 0.000 0.978 499 P HA 0.290 nan 4.420 nan 0.000 0.276 499 P C -2.249 175.101 177.300 0.085 0.000 1.252 499 P CA -1.557 61.568 63.100 0.042 0.000 0.802 499 P CB -0.782 30.928 31.700 0.017 0.000 1.035 500 P HA 0.231 nan 4.420 nan 0.000 0.277 500 P C -2.358 174.989 177.300 0.078 0.000 1.276 500 P CA -1.736 61.445 63.100 0.135 0.000 0.788 500 P CB -1.364 30.459 31.700 0.206 0.000 1.114 501 P HA 0.136 nan 4.420 nan 0.000 0.232 501 P C -1.075 176.247 177.300 0.037 0.000 1.606 501 P CA 1.300 64.422 63.100 0.037 0.000 1.105 501 P CB -0.573 31.143 31.700 0.026 0.000 1.919 502 G N 0.000 108.824 108.800 0.040 0.000 5.446 502 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 502 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 502 G CA 0.000 45.121 45.100 0.035 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925