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 2ajh_1_B DATA FIRST_RESID 228 DATA SEQUENCE EGVEITFNVN DYDNTLTVYT TRPDTFMGCT YLAVAAGHPL AQKAAENNPE DATA SEQUENCE LAAFIDECRX XXXXXXXXXT MEKKGVDTGF KAVHPLTGEE IPVWAANFVL DATA SEQUENCE MEYGTGAVMA VPGHDQRDYE FASKYGLNIK PVILAADGSE PDLSQQALTE DATA SEQUENCE KGVLFNSGEF NGLDHEAAFN AIADKLTAMG VGERK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 228 E HA 0.000 nan 4.350 nan 0.000 0.291 228 E C 0.000 176.767 176.600 0.278 0.000 1.382 228 E CA 0.000 56.506 56.400 0.177 0.000 0.976 228 E CB 0.000 29.765 29.700 0.108 0.000 0.812 229 G N 0.862 109.821 108.800 0.266 0.000 2.827 229 G HA2 0.700 4.662 3.960 0.004 0.000 0.296 229 G HA3 0.700 4.662 3.960 0.004 0.000 0.296 229 G C -1.424 173.387 174.900 -0.149 0.000 1.362 229 G CA -0.432 44.667 45.100 -0.001 0.000 0.809 229 G HN 0.351 nan 8.290 nan 0.000 0.522 230 V N 0.034 119.652 119.914 -0.494 0.000 2.760 230 V HA 0.520 4.642 4.120 0.004 0.000 0.309 230 V C -0.672 175.205 176.094 -0.362 0.000 1.077 230 V CA -0.696 61.383 62.300 -0.369 0.000 0.910 230 V CB 1.814 33.351 31.823 -0.477 0.000 1.008 230 V HN 0.862 nan 8.190 nan 0.000 0.424 231 E N 4.000 124.129 120.200 -0.118 0.000 2.197 231 E HA 0.687 5.039 4.350 0.004 0.000 0.281 231 E C -1.393 175.125 176.600 -0.136 0.000 0.995 231 E CA -0.445 55.946 56.400 -0.014 0.000 0.808 231 E CB 1.285 31.053 29.700 0.115 0.000 1.093 231 E HN 0.619 nan 8.360 nan 0.000 0.394 232 I N 3.532 124.015 120.570 -0.145 0.000 2.499 232 I HA 0.250 4.422 4.170 0.004 0.000 0.288 232 I C -0.630 175.383 176.117 -0.173 0.000 1.048 232 I CA -0.726 60.406 61.300 -0.281 0.000 1.062 232 I CB 2.351 40.034 38.000 -0.529 0.000 1.238 232 I HN 0.448 nan 8.210 nan 0.000 0.426 233 T N 5.441 119.857 114.554 -0.229 0.000 2.829 233 T HA 0.596 4.948 4.350 0.004 0.000 0.282 233 T C -0.665 173.902 174.700 -0.221 0.000 0.990 233 T CA -0.332 61.714 62.100 -0.090 0.000 1.028 233 T CB 0.822 69.666 68.868 -0.041 0.000 0.951 233 T HN 0.108 nan 8.240 nan 0.000 0.460 234 F N 1.834 121.785 119.950 0.002 0.000 2.495 234 F HA 0.426 4.956 4.527 0.004 0.000 0.327 234 F C 0.843 176.661 175.800 0.030 0.000 1.103 234 F CA -1.020 56.989 58.000 0.015 0.000 0.949 234 F CB 1.411 40.416 39.000 0.008 0.000 1.142 234 F HN 0.492 nan 8.300 nan 0.000 0.457 235 N N 0.563 119.379 118.700 0.194 0.000 2.445 235 N HA 0.659 5.401 4.740 0.004 0.000 0.264 235 N C -1.556 174.061 175.510 0.179 0.000 1.227 235 N CA -0.470 52.678 53.050 0.163 0.000 0.963 235 N CB 1.284 39.841 38.487 0.117 0.000 1.188 235 N HN 0.210 nan 8.380 nan 0.000 0.491 236 V N 1.538 121.549 119.914 0.162 0.000 2.610 236 V HA 0.212 4.334 4.120 0.004 0.000 0.298 236 V C -0.720 175.495 176.094 0.202 0.000 1.067 236 V CA -1.146 61.238 62.300 0.140 0.000 0.894 236 V CB 1.399 33.222 31.823 -0.001 0.000 1.015 236 V HN 0.645 nan 8.190 nan 0.000 0.432 237 N N 3.452 122.273 118.700 0.200 0.000 2.353 237 N HA 0.037 4.780 4.740 0.004 0.000 0.248 237 N C 0.307 176.000 175.510 0.304 0.000 1.240 237 N CA 0.677 53.849 53.050 0.203 0.000 0.862 237 N CB 0.221 38.798 38.487 0.151 0.000 1.086 237 N HN 0.799 nan 8.380 nan 0.000 0.453 238 D N -0.057 120.489 120.400 0.243 0.000 2.837 238 D HA -0.277 4.365 4.640 0.004 0.000 0.230 238 D C -0.800 175.748 176.300 0.413 0.000 1.152 238 D CA 1.014 55.179 54.000 0.275 0.000 0.736 238 D CB -1.771 39.173 40.800 0.241 0.000 1.084 238 D HN 0.594 nan 8.370 nan 0.000 0.429 239 Y N -1.312 119.064 120.300 0.126 0.000 2.346 239 Y HA 0.393 4.945 4.550 0.004 0.000 0.332 239 Y C 1.285 177.181 175.900 -0.007 0.000 0.985 239 Y CA 0.252 58.355 58.100 0.006 0.000 1.112 239 Y CB 1.220 39.565 38.460 -0.191 0.000 1.170 239 Y HN -0.107 nan 8.280 nan 0.000 0.447 240 D N 3.583 123.715 120.400 -0.448 0.000 2.172 240 D HA -0.222 4.420 4.640 0.004 0.000 0.196 240 D C 0.480 176.600 176.300 -0.300 0.000 0.999 240 D CA 1.933 55.731 54.000 -0.337 0.000 0.856 240 D CB 0.045 40.641 40.800 -0.339 0.000 0.934 240 D HN 0.480 nan 8.370 nan 0.000 0.453 241 N N -1.169 117.230 118.700 -0.501 0.000 2.815 241 N HA 0.438 5.180 4.740 0.004 0.000 0.315 241 N C -0.212 175.448 175.510 0.251 0.000 1.320 241 N CA 0.419 53.418 53.050 -0.084 0.000 0.846 241 N CB 1.989 40.443 38.487 -0.055 0.000 1.344 241 N HN 0.509 nan 8.380 nan 0.000 0.593 242 T N -1.604 113.069 114.554 0.198 0.000 2.936 242 T HA 0.632 4.984 4.350 0.004 0.000 0.282 242 T C 0.087 174.902 174.700 0.192 0.000 1.003 242 T CA -0.688 61.527 62.100 0.192 0.000 1.005 242 T CB 0.773 69.719 68.868 0.130 0.000 1.097 242 T HN 0.225 nan 8.240 nan 0.000 0.532 243 L N 0.829 122.146 121.223 0.157 0.000 2.334 243 L HA 0.575 4.918 4.340 0.004 0.000 0.276 243 L C -0.064 176.933 176.870 0.212 0.000 1.014 243 L CA -0.824 54.091 54.840 0.126 0.000 0.815 243 L CB 2.308 44.357 42.059 -0.017 0.000 1.268 243 L HN 0.834 nan 8.230 nan 0.000 0.428 244 T N 1.765 116.430 114.554 0.186 0.000 2.887 244 T HA 0.622 4.974 4.350 0.004 0.000 0.288 244 T C -0.806 173.999 174.700 0.176 0.000 1.021 244 T CA -0.365 61.842 62.100 0.178 0.000 1.000 244 T CB 2.588 71.527 68.868 0.118 0.000 1.034 244 T HN 0.203 nan 8.240 nan 0.000 0.467 245 V N 2.371 122.396 119.914 0.185 0.000 2.962 245 V HA 0.647 4.770 4.120 0.004 0.000 0.313 245 V C -1.739 174.441 176.094 0.143 0.000 1.099 245 V CA -0.851 61.547 62.300 0.163 0.000 0.971 245 V CB 2.366 34.324 31.823 0.224 0.000 1.028 245 V HN 0.871 nan 8.190 nan 0.000 0.430 246 Y N 2.300 122.609 120.300 0.015 0.000 2.425 246 Y HA 0.736 5.288 4.550 0.003 0.000 0.344 246 Y C -0.317 175.573 175.900 -0.017 0.000 0.969 246 Y CA -0.136 57.956 58.100 -0.013 0.000 1.052 246 Y CB 2.178 40.642 38.460 0.008 0.000 1.215 246 Y HN 0.641 nan 8.280 nan 0.000 0.451 247 T N 2.545 116.613 114.554 -0.810 0.000 2.923 247 T HA 0.288 4.640 4.350 0.004 0.000 0.311 247 T C 0.222 174.548 174.700 -0.624 0.000 1.183 247 T CA 0.053 61.841 62.100 -0.520 0.000 1.020 247 T CB 1.196 69.900 68.868 -0.274 0.000 1.165 247 T HN 0.756 nan 8.240 nan 0.000 0.482 248 T N 0.882 115.289 114.554 -0.246 0.000 3.069 248 T HA 0.318 4.670 4.350 0.004 0.000 0.252 248 T C 0.677 175.428 174.700 0.086 0.000 1.053 248 T CA -0.255 61.826 62.100 -0.032 0.000 0.964 248 T CB 0.094 69.028 68.868 0.110 0.000 1.005 248 T HN 0.333 nan 8.240 nan 0.000 0.532 249 R N 1.870 122.352 120.500 -0.030 0.000 3.026 249 R HA 0.287 4.629 4.340 0.004 0.000 0.317 249 R C -2.187 174.040 176.300 -0.122 0.000 1.278 249 R CA -2.107 53.999 56.100 0.010 0.000 1.407 249 R CB 0.668 31.013 30.300 0.075 0.000 1.368 249 R HN 0.305 nan 8.270 nan 0.000 0.612 250 P HA -0.140 nan 4.420 nan 0.000 0.225 250 P C 0.600 177.747 177.300 -0.254 0.000 1.148 250 P CA 0.941 63.799 63.100 -0.402 0.000 0.779 250 P CB 0.272 31.541 31.700 -0.718 0.000 0.780 251 D N 0.321 120.583 120.400 -0.229 0.000 2.178 251 D HA -0.131 4.511 4.640 0.004 0.000 0.201 251 D C 1.228 177.484 176.300 -0.072 0.000 0.980 251 D CA 1.717 55.615 54.000 -0.169 0.000 0.842 251 D CB -1.326 39.351 40.800 -0.205 0.000 0.948 251 D HN 0.243 nan 8.370 nan 0.000 0.472 252 T N -3.210 111.338 114.554 -0.010 0.000 3.144 252 T HA 0.059 4.411 4.350 0.004 0.000 0.249 252 T C 1.329 176.094 174.700 0.109 0.000 1.089 252 T CA -0.585 61.531 62.100 0.028 0.000 0.989 252 T CB -0.698 68.206 68.868 0.059 0.000 0.992 252 T HN -0.028 nan 8.240 nan 0.000 0.540 253 F N 2.414 122.324 119.950 -0.067 0.000 2.269 253 F HA 0.148 4.677 4.527 0.004 0.000 0.301 253 F C 1.794 177.683 175.800 0.147 0.000 1.082 253 F CA 0.438 58.441 58.000 0.004 0.000 1.360 253 F CB -0.367 38.583 39.000 -0.084 0.000 1.041 253 F HN 0.101 nan 8.300 nan 0.000 0.512 254 M N -0.443 119.134 119.600 -0.039 0.000 2.476 254 M HA 0.045 4.527 4.480 0.004 0.000 0.262 254 M C 2.169 178.375 176.300 -0.158 0.000 1.079 254 M CA 1.069 56.273 55.300 -0.160 0.000 1.104 254 M CB -1.965 30.591 32.600 -0.072 0.000 1.409 254 M HN 0.231 nan 8.290 nan 0.000 0.467 255 G N -0.687 108.088 108.800 -0.041 0.000 3.181 255 G HA2 0.014 3.976 3.960 0.004 0.000 0.219 255 G HA3 0.014 3.976 3.960 0.004 0.000 0.219 255 G C 0.311 175.226 174.900 0.025 0.000 1.182 255 G CA -0.268 44.841 45.100 0.015 0.000 0.791 255 G HN 0.489 nan 8.290 nan 0.000 0.537 256 C N 2.324 121.624 119.300 0.000 0.000 2.464 256 C HA 0.548 5.011 4.460 0.004 0.000 0.370 256 C C 1.873 176.892 174.990 0.047 0.000 1.267 256 C CA 0.433 59.475 59.018 0.041 0.000 1.781 256 C CB -0.230 27.572 27.740 0.102 0.000 2.431 256 C HN 0.392 nan 8.230 nan 0.000 0.556 257 T N 2.040 116.626 114.554 0.053 0.000 2.975 257 T HA 0.273 4.625 4.350 0.004 0.000 0.257 257 T C -0.087 174.752 174.700 0.231 0.000 1.003 257 T CA 0.087 62.259 62.100 0.120 0.000 0.932 257 T CB -0.118 68.833 68.868 0.139 0.000 1.087 257 T HN 0.945 nan 8.240 nan 0.000 0.512 258 Y N -0.432 119.881 120.300 0.021 0.000 2.638 258 Y HA 0.752 5.305 4.550 0.004 0.000 0.335 258 Y C -1.916 173.965 175.900 -0.032 0.000 1.155 258 Y CA -1.977 56.131 58.100 0.014 0.000 1.046 258 Y CB 1.088 39.563 38.460 0.026 0.000 1.303 258 Y HN -0.071 nan 8.280 nan 0.000 0.460 259 L N 2.545 123.782 121.223 0.023 0.000 2.331 259 L HA 0.908 5.250 4.340 0.004 0.000 0.275 259 L C -0.486 176.421 176.870 0.061 0.000 1.022 259 L CA -1.378 53.381 54.840 -0.135 0.000 0.812 259 L CB 1.973 43.867 42.059 -0.276 0.000 1.257 259 L HN 0.942 nan 8.230 nan 0.000 0.435 260 A N 2.609 125.401 122.820 -0.046 0.000 2.319 260 A HA 0.677 4.999 4.320 0.004 0.000 0.310 260 A C -0.521 177.011 177.584 -0.087 0.000 1.152 260 A CA -0.547 51.476 52.037 -0.024 0.000 0.783 260 A CB 1.433 20.360 19.000 -0.121 0.000 1.184 260 A HN 0.493 nan 8.150 nan 0.000 0.474 261 V N 0.282 120.144 119.914 -0.087 0.000 2.966 261 V HA 0.903 5.025 4.120 0.004 0.000 0.317 261 V C 0.630 176.712 176.094 -0.020 0.000 1.070 261 V CA -0.466 61.784 62.300 -0.083 0.000 1.008 261 V CB 1.152 32.845 31.823 -0.216 0.000 1.070 261 V HN 1.596 nan 8.190 nan 0.000 0.457 262 A N 2.072 124.925 122.820 0.054 0.000 2.462 262 A HA 0.635 4.957 4.320 0.004 0.000 0.243 262 A C 1.635 179.267 177.584 0.079 0.000 1.076 262 A CA 0.206 52.272 52.037 0.048 0.000 0.773 262 A CB 0.250 19.280 19.000 0.050 0.000 1.010 262 A HN 2.113 nan 8.150 nan 0.000 0.493 263 A N 2.190 125.043 122.820 0.055 0.000 2.042 263 A HA -0.010 4.312 4.320 0.004 0.000 0.222 263 A C 1.845 179.449 177.584 0.033 0.000 1.167 263 A CA 2.150 54.216 52.037 0.048 0.000 0.649 263 A CB -0.719 18.217 19.000 -0.108 0.000 0.809 263 A HN 1.537 nan 8.150 nan 0.000 0.457 264 G N -2.409 106.402 108.800 0.019 0.000 3.284 264 G HA2 0.162 4.125 3.960 0.004 0.000 0.236 264 G HA3 0.162 4.125 3.960 0.004 0.000 0.236 264 G C 0.378 175.287 174.900 0.016 0.000 1.158 264 G CA -0.239 44.863 45.100 0.003 0.000 0.774 264 G HN 0.597 nan 8.290 nan 0.000 0.545 265 H N 1.234 120.295 119.070 -0.014 0.000 2.803 265 H HA 0.113 4.671 4.556 0.004 0.000 0.330 265 H C -1.399 173.928 175.328 -0.002 0.000 1.057 265 H CA -1.464 54.575 56.048 -0.016 0.000 1.458 265 H CB 2.012 31.755 29.762 -0.032 0.000 1.470 265 H HN -0.060 nan 8.280 nan 0.000 0.560 266 P HA -0.225 nan 4.420 nan 0.000 0.218 266 P C 1.919 179.372 177.300 0.254 0.000 1.154 266 P CA 1.196 64.374 63.100 0.130 0.000 0.872 266 P CB 0.143 31.891 31.700 0.079 0.000 0.790 267 L N -1.290 120.154 121.223 0.369 0.000 2.046 267 L HA -0.164 4.178 4.340 0.004 0.000 0.208 267 L C 2.193 179.048 176.870 -0.026 0.000 1.077 267 L CA 1.992 56.787 54.840 -0.076 0.000 0.747 267 L CB -0.898 40.796 42.059 -0.609 0.000 0.896 267 L HN -0.082 nan 8.230 nan 0.000 0.432 268 A N -0.537 122.315 122.820 0.053 0.000 1.883 268 A HA -0.294 4.028 4.320 0.004 0.000 0.217 268 A C 2.153 179.795 177.584 0.097 0.000 1.186 268 A CA 1.994 54.074 52.037 0.070 0.000 0.624 268 A CB -0.671 18.384 19.000 0.091 0.000 0.822 268 A HN 0.630 nan 8.150 nan 0.000 0.444 269 Q N -0.794 119.068 119.800 0.102 0.000 2.061 269 Q HA -0.219 4.123 4.340 0.004 0.000 0.204 269 Q C 2.185 178.253 176.000 0.114 0.000 0.984 269 Q CA 2.116 57.973 55.803 0.090 0.000 0.846 269 Q CB -0.169 28.611 28.738 0.070 0.000 0.902 269 Q HN 0.615 nan 8.270 nan 0.000 0.421 270 K N 0.115 120.609 120.400 0.156 0.000 2.160 270 K HA -0.164 4.158 4.320 0.004 0.000 0.206 270 K C 1.588 178.347 176.600 0.265 0.000 1.047 270 K CA 1.504 57.918 56.287 0.212 0.000 0.930 270 K CB -0.223 32.461 32.500 0.306 0.000 0.720 270 K HN 0.234 nan 8.250 nan 0.000 0.450 271 A N -0.130 122.860 122.820 0.283 0.000 2.072 271 A HA 0.230 4.552 4.320 0.004 0.000 0.216 271 A C 2.216 179.860 177.584 0.099 0.000 1.156 271 A CA 1.028 53.217 52.037 0.253 0.000 0.701 271 A CB -0.554 18.619 19.000 0.289 0.000 0.816 271 A HN 0.387 nan 8.150 nan 0.000 0.458 272 A N 0.513 123.386 122.820 0.089 0.000 1.883 272 A HA -0.221 4.101 4.320 0.004 0.000 0.217 272 A C 1.755 179.363 177.584 0.040 0.000 1.186 272 A CA 1.788 53.858 52.037 0.054 0.000 0.624 272 A CB -0.678 18.355 19.000 0.056 0.000 0.822 272 A HN 0.600 nan 8.150 nan 0.000 0.444 273 E N 0.054 120.286 120.200 0.053 0.000 2.149 273 E HA -0.227 4.125 4.350 0.004 0.000 0.215 273 E C -0.025 176.588 176.600 0.022 0.000 1.055 273 E CA 1.510 57.934 56.400 0.040 0.000 0.870 273 E CB -0.223 29.509 29.700 0.055 0.000 0.764 273 E HN 0.583 nan 8.360 nan 0.000 0.463 274 N N 0.533 119.242 118.700 0.014 0.000 2.818 274 N HA 0.169 4.912 4.740 0.004 0.000 0.301 274 N C -1.254 174.236 175.510 -0.032 0.000 1.821 274 N CA 0.023 53.066 53.050 -0.011 0.000 0.930 274 N CB 0.489 38.965 38.487 -0.017 0.000 1.263 274 N HN 0.145 nan 8.380 nan 0.000 0.487 275 N N 0.642 119.328 118.700 -0.023 0.000 3.547 275 N HA 0.089 4.832 4.740 0.004 0.000 0.203 275 N C -2.557 172.942 175.510 -0.018 0.000 1.410 275 N CA -0.792 52.235 53.050 -0.039 0.000 0.811 275 N CB 1.386 39.832 38.487 -0.068 0.000 1.665 275 N HN -0.177 nan 8.380 nan 0.000 0.686 276 P HA -0.129 nan 4.420 nan 0.000 0.218 276 P C 0.951 178.258 177.300 0.012 0.000 1.149 276 P CA 0.759 63.861 63.100 0.003 0.000 0.817 276 P CB 0.303 32.004 31.700 0.001 0.000 0.785 277 E N -0.122 120.076 120.200 -0.003 0.000 2.106 277 E HA -0.152 4.200 4.350 0.004 0.000 0.192 277 E C 1.917 178.538 176.600 0.035 0.000 0.984 277 E CA 0.693 57.098 56.400 0.009 0.000 0.806 277 E CB -0.477 29.209 29.700 -0.023 0.000 0.750 277 E HN 0.169 nan 8.360 nan 0.000 0.458 278 L N 0.494 121.720 121.223 0.004 0.000 1.990 278 L HA -0.248 4.094 4.340 0.004 0.000 0.213 278 L C 2.616 179.555 176.870 0.115 0.000 1.072 278 L CA 1.550 56.421 54.840 0.052 0.000 0.755 278 L CB -0.503 41.558 42.059 0.003 0.000 0.889 278 L HN 0.205 nan 8.230 nan 0.000 0.432 279 A N -0.411 122.448 122.820 0.065 0.000 1.917 279 A HA -0.277 4.046 4.320 0.004 0.000 0.219 279 A C 2.438 180.060 177.584 0.063 0.000 1.182 279 A CA 2.005 54.075 52.037 0.055 0.000 0.633 279 A CB -0.854 18.166 19.000 0.033 0.000 0.819 279 A HN 0.564 nan 8.150 nan 0.000 0.448 280 A N -1.055 121.811 122.820 0.077 0.000 1.873 280 A HA -0.134 4.188 4.320 0.004 0.000 0.218 280 A C 2.087 179.744 177.584 0.121 0.000 1.193 280 A CA 1.855 53.943 52.037 0.085 0.000 0.629 280 A CB -0.872 18.181 19.000 0.088 0.000 0.826 280 A HN 0.771 nan 8.150 nan 0.000 0.447 281 F N 0.618 120.572 119.950 0.006 0.000 2.134 281 F HA -0.157 4.372 4.527 0.002 0.000 0.299 281 F C 1.996 177.804 175.800 0.013 0.000 1.097 281 F CA 1.578 59.587 58.000 0.015 0.000 1.264 281 F CB -0.230 38.773 39.000 0.004 0.000 1.001 281 F HN 0.203 nan 8.300 nan 0.000 0.479 282 I N 0.058 120.615 120.570 -0.022 0.000 2.142 282 I HA -0.313 3.859 4.170 0.004 0.000 0.240 282 I C 2.175 178.208 176.117 -0.140 0.000 1.078 282 I CA 1.667 62.894 61.300 -0.122 0.000 1.343 282 I CB -0.708 37.291 38.000 -0.002 0.000 1.046 282 I HN 0.082 nan 8.210 nan 0.000 0.405 283 D N 0.617 120.978 120.400 -0.064 0.000 2.123 283 D HA -0.247 4.395 4.640 0.004 0.000 0.196 283 D C 2.018 178.273 176.300 -0.074 0.000 0.992 283 D CA 1.330 55.299 54.000 -0.051 0.000 0.833 283 D CB -0.331 40.459 40.800 -0.017 0.000 0.954 283 D HN 0.412 nan 8.370 nan 0.000 0.455 284 E N 0.232 120.380 120.200 -0.086 0.000 2.118 284 E HA -0.160 4.192 4.350 0.004 0.000 0.195 284 E C 1.593 178.105 176.600 -0.146 0.000 0.992 284 E CA 0.691 57.039 56.400 -0.086 0.000 0.804 284 E CB -0.006 29.668 29.700 -0.045 0.000 0.741 284 E HN 0.198 nan 8.360 nan 0.000 0.458 285 C N 1.083 120.216 119.300 -0.279 0.000 2.511 285 C HA 0.125 4.587 4.460 0.004 0.000 0.277 285 C C 1.015 175.915 174.990 -0.150 0.000 1.451 285 C CA 0.054 58.901 59.018 -0.286 0.000 1.735 285 C CB -1.475 25.975 27.740 -0.484 0.000 1.704 285 C HN 0.225 nan 8.230 nan 0.000 0.571 298 M N 0.343 119.985 119.600 0.069 0.000 2.527 298 M HA 0.870 5.352 4.480 0.004 0.000 0.283 298 M C -0.256 176.110 176.300 0.109 0.000 1.188 298 M CA -0.687 54.666 55.300 0.088 0.000 0.941 298 M CB 0.054 32.715 32.600 0.102 0.000 1.498 298 M HN 0.179 nan 8.290 nan 0.000 0.510 299 E N 2.424 122.701 120.200 0.129 0.000 2.035 299 E HA 0.244 4.596 4.350 0.004 0.000 0.271 299 E C -0.601 176.144 176.600 0.241 0.000 0.953 299 E CA -0.547 55.943 56.400 0.150 0.000 0.777 299 E CB 0.509 30.278 29.700 0.115 0.000 1.104 299 E HN 0.680 nan 8.360 nan 0.000 0.408 300 K N 3.094 123.676 120.400 0.303 0.000 2.530 300 K HA 0.018 4.341 4.320 0.004 0.000 0.280 300 K C -0.208 176.746 176.600 0.591 0.000 1.004 300 K CA 0.544 57.150 56.287 0.533 0.000 1.071 300 K CB 0.685 33.534 32.500 0.582 0.000 0.876 300 K HN 0.209 nan 8.250 nan 0.000 0.487 301 K N 0.640 121.454 120.400 0.690 0.000 2.444 301 K HA 0.682 5.004 4.320 0.004 0.000 0.252 301 K C -0.736 176.196 176.600 0.552 0.000 0.993 301 K CA -0.909 55.767 56.287 0.648 0.000 0.847 301 K CB 2.482 35.339 32.500 0.594 0.000 1.340 301 K HN 0.891 nan 8.250 nan 0.000 0.446 302 G N -0.278 108.531 108.800 0.016 0.000 2.451 302 G HA2 0.493 4.455 3.960 0.004 0.000 0.292 302 G HA3 0.493 4.455 3.960 0.004 0.000 0.292 302 G C -2.005 172.426 174.900 -0.780 0.000 1.427 302 G CA -0.521 44.286 45.100 -0.488 0.000 0.792 302 G HN 0.327 nan 8.290 nan 0.000 0.498 303 V N 0.708 120.162 119.914 -0.767 0.000 2.777 303 V HA 0.385 4.507 4.120 0.004 0.000 0.306 303 V C -0.906 174.448 176.094 -1.234 0.000 1.112 303 V CA -0.884 60.879 62.300 -0.895 0.000 0.917 303 V CB 1.876 33.291 31.823 -0.680 0.000 1.018 303 V HN 0.912 nan 8.190 nan 0.000 0.426 304 D N 2.721 121.868 120.400 -2.088 0.000 2.488 304 D HA 0.004 4.647 4.640 0.004 0.000 0.238 304 D C 1.428 177.215 176.300 -0.855 0.000 1.138 304 D CA 0.933 53.758 54.000 -1.958 0.000 0.873 304 D CB 1.882 41.824 40.800 -1.430 0.000 1.183 304 D HN 0.841 nan 8.370 nan 0.000 0.458 305 T N 0.836 115.054 114.554 -0.561 0.000 3.067 305 T HA 0.195 4.547 4.350 0.004 0.000 0.261 305 T C 1.546 176.099 174.700 -0.244 0.000 1.110 305 T CA 0.799 62.750 62.100 -0.248 0.000 1.113 305 T CB -0.009 68.842 68.868 -0.029 0.000 0.917 305 T HN 0.668 nan 8.240 nan 0.000 0.499 306 G N 0.646 109.258 108.800 -0.312 0.000 2.253 306 G HA2 -0.205 3.757 3.960 0.004 0.000 0.251 306 G HA3 -0.205 3.757 3.960 0.004 0.000 0.251 306 G C -0.075 174.628 174.900 -0.328 0.000 0.998 306 G CA -0.076 44.830 45.100 -0.323 0.000 0.621 306 G HN 0.538 nan 8.290 nan 0.000 0.524 307 F N 1.095 120.956 119.950 -0.148 0.000 2.389 307 F HA 0.695 5.224 4.527 0.004 0.000 0.337 307 F C 0.736 176.486 175.800 -0.085 0.000 1.112 307 F CA -0.145 57.781 58.000 -0.123 0.000 1.192 307 F CB 1.376 40.256 39.000 -0.201 0.000 1.185 307 F HN -0.114 nan 8.300 nan 0.000 0.552 308 K N 1.884 122.393 120.400 0.181 0.000 2.292 308 K HA 0.723 5.045 4.320 0.004 0.000 0.257 308 K C -0.866 175.804 176.600 0.116 0.000 0.940 308 K CA -0.435 55.921 56.287 0.116 0.000 0.811 308 K CB 1.753 34.305 32.500 0.086 0.000 1.120 308 K HN 0.623 nan 8.250 nan 0.000 0.428 309 A N 2.173 125.042 122.820 0.081 0.000 2.306 309 A HA 0.611 4.934 4.320 0.004 0.000 0.330 309 A C -0.842 176.844 177.584 0.170 0.000 1.146 309 A CA -0.701 51.393 52.037 0.095 0.000 0.827 309 A CB 1.023 20.004 19.000 -0.032 0.000 1.178 309 A HN 0.456 nan 8.150 nan 0.000 0.490 310 V N 3.573 123.629 119.914 0.237 0.000 2.364 310 V HA 0.148 4.270 4.120 0.004 0.000 0.272 310 V C 0.284 176.575 176.094 0.328 0.000 1.036 310 V CA -0.480 61.959 62.300 0.230 0.000 0.880 310 V CB 0.804 32.726 31.823 0.164 0.000 0.991 310 V HN 0.909 nan 8.190 nan 0.000 0.460 311 H N 9.503 128.697 119.070 0.207 0.000 3.082 311 H HA 0.116 4.674 4.556 0.004 0.000 0.275 311 H C -1.475 173.913 175.328 0.100 0.000 1.032 311 H CA -1.681 54.487 56.048 0.199 0.000 1.477 311 H CB 1.649 31.439 29.762 0.046 0.000 1.520 311 H HN 0.405 nan 8.280 nan 0.000 0.521 312 P HA -0.141 nan 4.420 nan 0.000 0.219 312 P C 1.313 178.730 177.300 0.194 0.000 1.146 312 P CA 0.941 64.093 63.100 0.085 0.000 0.808 312 P CB 0.581 32.245 31.700 -0.059 0.000 0.779 313 L N -1.942 119.514 121.223 0.388 0.000 2.425 313 L HA 0.106 4.448 4.340 0.004 0.000 0.215 313 L C 2.442 179.401 176.870 0.148 0.000 1.065 313 L CA 0.918 55.932 54.840 0.290 0.000 0.842 313 L CB -0.753 41.526 42.059 0.367 0.000 1.033 313 L HN -0.095 nan 8.230 nan 0.000 0.474 314 T N -1.007 113.598 114.554 0.084 0.000 3.035 314 T HA 0.105 4.457 4.350 0.004 0.000 0.259 314 T C 1.429 176.112 174.700 -0.028 0.000 1.078 314 T CA 1.123 63.124 62.100 -0.165 0.000 1.132 314 T CB 0.263 68.781 68.868 -0.583 0.000 0.900 314 T HN 0.567 nan 8.240 nan 0.000 0.480 315 G N 2.002 110.845 108.800 0.072 0.000 2.253 315 G HA2 -0.242 3.720 3.960 0.004 0.000 0.251 315 G HA3 -0.242 3.720 3.960 0.004 0.000 0.251 315 G C 0.091 175.033 174.900 0.069 0.000 0.998 315 G CA 0.456 45.597 45.100 0.068 0.000 0.621 315 G HN 0.679 nan 8.290 nan 0.000 0.524 316 E N 1.188 121.421 120.200 0.054 0.000 2.283 316 E HA 0.540 4.892 4.350 0.004 0.000 0.271 316 E C -0.481 176.179 176.600 0.100 0.000 1.031 316 E CA -0.739 55.693 56.400 0.053 0.000 0.868 316 E CB 1.125 30.829 29.700 0.007 0.000 1.094 316 E HN 0.438 nan 8.360 nan 0.000 0.401 317 E N 2.221 122.471 120.200 0.083 0.000 2.257 317 E HA 0.222 4.574 4.350 0.004 0.000 0.278 317 E C -0.159 176.497 176.600 0.095 0.000 1.049 317 E CA -0.138 56.320 56.400 0.096 0.000 0.876 317 E CB 0.519 30.265 29.700 0.076 0.000 1.035 317 E HN 0.400 nan 8.360 nan 0.000 0.419 318 I N 0.728 121.366 120.570 0.113 0.000 2.474 318 I HA 0.550 4.722 4.170 0.004 0.000 0.294 318 I C -2.493 173.703 176.117 0.131 0.000 1.005 318 I CA -3.092 58.280 61.300 0.120 0.000 1.113 318 I CB 1.743 39.819 38.000 0.126 0.000 1.289 318 I HN 0.232 nan 8.210 nan 0.000 0.436 319 P HA 0.137 nan 4.420 nan 0.000 0.274 319 P C -0.700 176.762 177.300 0.269 0.000 1.237 319 P CA -0.228 63.007 63.100 0.225 0.000 0.793 319 P CB 1.599 33.500 31.700 0.335 0.000 0.977 320 V N 2.130 122.154 119.914 0.185 0.000 2.409 320 V HA 0.261 4.383 4.120 0.004 0.000 0.291 320 V C -0.635 175.518 176.094 0.098 0.000 1.020 320 V CA -0.247 62.133 62.300 0.134 0.000 0.848 320 V CB 0.920 32.732 31.823 -0.018 0.000 0.990 320 V HN 0.547 nan 8.190 nan 0.000 0.430 321 W N 3.058 124.355 121.300 -0.005 0.000 2.475 321 W HA 0.743 5.405 4.660 0.002 0.000 0.317 321 W C 0.364 176.834 176.519 -0.082 0.000 1.046 321 W CA -0.475 56.849 57.345 -0.035 0.000 1.215 321 W CB 1.693 31.191 29.460 0.064 0.000 1.335 321 W HN 0.667 nan 8.180 nan 0.000 0.471 322 A N 2.620 125.442 122.820 0.003 0.000 2.462 322 A HA 0.728 5.051 4.320 0.004 0.000 0.243 322 A C -0.265 177.368 177.584 0.082 0.000 1.076 322 A CA 0.088 52.159 52.037 0.056 0.000 0.773 322 A CB 0.150 19.218 19.000 0.115 0.000 1.010 322 A HN 0.906 nan 8.150 nan 0.000 0.493 323 A N 2.051 124.914 122.820 0.073 0.000 2.488 323 A HA 0.557 4.879 4.320 0.004 0.000 0.298 323 A C 0.476 178.010 177.584 -0.084 0.000 1.044 323 A CA -0.352 51.599 52.037 -0.144 0.000 0.693 323 A CB 0.842 19.329 19.000 -0.855 0.000 1.272 323 A HN 1.087 nan 8.150 nan 0.000 0.402 324 N N 0.597 119.389 118.700 0.153 0.000 2.550 324 N HA -0.064 4.679 4.740 0.004 0.000 0.186 324 N C 0.400 175.955 175.510 0.075 0.000 1.110 324 N CA 1.467 54.602 53.050 0.142 0.000 0.912 324 N CB -0.523 38.133 38.487 0.281 0.000 0.968 324 N HN 0.708 nan 8.380 nan 0.000 0.448 325 F N -1.792 118.247 119.950 0.149 0.000 2.653 325 F HA 0.526 5.055 4.527 0.003 0.000 0.304 325 F C -0.137 175.705 175.800 0.071 0.000 1.092 325 F CA -1.141 56.918 58.000 0.098 0.000 1.279 325 F CB -0.256 38.798 39.000 0.090 0.000 1.044 325 F HN -0.237 nan 8.300 nan 0.000 0.564 326 V N 3.386 123.223 119.914 -0.128 0.000 2.427 326 V HA 0.410 4.532 4.120 0.004 0.000 0.286 326 V C 0.009 176.115 176.094 0.021 0.000 1.034 326 V CA -0.877 61.416 62.300 -0.011 0.000 0.893 326 V CB 1.737 33.506 31.823 -0.089 0.000 0.982 326 V HN 0.211 nan 8.190 nan 0.000 0.452 327 L N 4.463 125.722 121.223 0.060 0.000 2.331 327 L HA 0.448 4.790 4.340 0.004 0.000 0.275 327 L C 1.094 177.970 176.870 0.010 0.000 1.022 327 L CA -0.680 54.183 54.840 0.038 0.000 0.812 327 L CB 1.620 43.721 42.059 0.070 0.000 1.257 327 L HN 0.520 nan 8.230 nan 0.000 0.435 328 M N 0.284 119.862 119.600 -0.036 0.000 2.098 328 M HA -0.014 4.469 4.480 0.004 0.000 0.262 328 M C 0.502 176.717 176.300 -0.142 0.000 1.072 328 M CA 1.233 56.486 55.300 -0.078 0.000 1.133 328 M CB -0.769 31.770 32.600 -0.101 0.000 1.344 328 M HN 0.569 nan 8.290 nan 0.000 0.414 329 E N -0.212 119.838 120.200 -0.251 0.000 2.415 329 E HA 0.005 4.357 4.350 0.004 0.000 0.262 329 E C -0.318 175.973 176.600 -0.514 0.000 1.038 329 E CA 0.270 56.320 56.400 -0.583 0.000 0.921 329 E CB -0.087 29.033 29.700 -0.967 0.000 0.950 329 E HN 0.315 nan 8.360 nan 0.000 0.438 330 Y N -1.232 119.060 120.300 -0.012 0.000 4.897 330 Y HA -0.310 4.242 4.550 0.003 0.000 0.263 330 Y C 0.894 176.779 175.900 -0.025 0.000 0.945 330 Y CA 0.556 58.645 58.100 -0.018 0.000 1.858 330 Y CB -1.652 36.800 38.460 -0.012 0.000 1.296 330 Y HN 0.640 nan 8.280 nan 0.000 0.490 331 G N -0.761 108.068 108.800 0.049 0.000 2.933 331 G HA2 0.399 4.362 3.960 0.004 0.000 0.203 331 G HA3 0.399 4.362 3.960 0.004 0.000 0.203 331 G C 0.583 175.492 174.900 0.016 0.000 1.170 331 G CA 0.015 45.135 45.100 0.032 0.000 0.880 331 G HN 0.300 nan 8.290 nan 0.000 0.573 332 T N -2.521 112.063 114.554 0.049 0.000 3.081 332 T HA 0.360 4.712 4.350 0.004 0.000 0.255 332 T C 1.897 176.661 174.700 0.106 0.000 1.113 332 T CA 1.240 63.384 62.100 0.072 0.000 1.082 332 T CB 0.043 68.977 68.868 0.110 0.000 0.939 332 T HN 2.382 nan 8.240 nan 0.000 0.506 333 G N 0.970 109.828 108.800 0.098 0.000 2.155 333 G HA2 0.063 4.025 3.960 0.004 0.000 0.257 333 G HA3 0.063 4.025 3.960 0.004 0.000 0.257 333 G C 0.156 175.172 174.900 0.193 0.000 0.983 333 G CA -0.096 45.095 45.100 0.151 0.000 0.676 333 G HN 1.457 nan 8.290 nan 0.000 0.528 334 A N -1.239 121.653 122.820 0.120 0.000 2.488 334 A HA 0.938 5.260 4.320 0.004 0.000 0.298 334 A C -0.223 177.383 177.584 0.038 0.000 1.044 334 A CA 0.030 52.087 52.037 0.034 0.000 0.693 334 A CB 2.052 21.044 19.000 -0.014 0.000 1.272 334 A HN 1.893 nan 8.150 nan 0.000 0.402 335 V N 0.694 120.607 119.914 -0.001 0.000 2.769 335 V HA 0.829 4.951 4.120 0.004 0.000 0.312 335 V C 0.012 176.065 176.094 -0.068 0.000 1.061 335 V CA -0.958 61.348 62.300 0.009 0.000 0.931 335 V CB 1.724 33.578 31.823 0.052 0.000 1.010 335 V HN 1.235 nan 8.190 nan 0.000 0.433 336 M N 4.223 123.801 119.600 -0.036 0.000 2.180 336 M HA 0.775 5.257 4.480 0.004 0.000 0.358 336 M C -0.226 175.997 176.300 -0.129 0.000 1.233 336 M CA -0.104 55.158 55.300 -0.062 0.000 1.114 336 M CB 1.084 33.761 32.600 0.128 0.000 1.594 336 M HN 1.090 nan 8.290 nan 0.000 0.467 337 A N 4.913 127.527 122.820 -0.343 0.000 2.288 337 A HA 0.635 4.957 4.320 0.004 0.000 0.320 337 A C -0.785 176.623 177.584 -0.292 0.000 1.217 337 A CA -0.690 51.071 52.037 -0.461 0.000 0.840 337 A CB 1.118 19.402 19.000 -1.193 0.000 1.179 337 A HN 0.753 nan 8.150 nan 0.000 0.504 338 V N 5.831 125.699 119.914 -0.076 0.000 2.235 338 V HA 0.232 4.354 4.120 0.004 0.000 0.266 338 V C -1.600 174.551 176.094 0.096 0.000 1.055 338 V CA -0.845 61.482 62.300 0.044 0.000 0.844 338 V CB 1.138 33.039 31.823 0.130 0.000 1.097 338 V HN 0.847 nan 8.190 nan 0.000 0.453 339 P HA -0.054 nan 4.420 nan 0.000 0.230 339 P C 1.648 179.018 177.300 0.116 0.000 1.158 339 P CA 0.984 64.177 63.100 0.154 0.000 0.769 339 P CB 0.380 32.191 31.700 0.183 0.000 0.807 340 G N -0.374 108.447 108.800 0.034 0.000 2.462 340 G HA2 -0.198 3.765 3.960 0.004 0.000 0.220 340 G HA3 -0.198 3.765 3.960 0.004 0.000 0.220 340 G C 1.115 175.712 174.900 -0.505 0.000 1.121 340 G CA 0.720 45.701 45.100 -0.199 0.000 0.758 340 G HN 0.408 nan 8.290 nan 0.000 0.559 341 H N -1.314 117.849 119.070 0.155 0.000 3.007 341 H HA 0.180 4.738 4.556 0.004 0.000 0.251 341 H C -0.983 174.404 175.328 0.099 0.000 1.188 341 H CA -0.264 55.858 56.048 0.123 0.000 1.017 341 H CB 1.229 31.060 29.762 0.114 0.000 1.805 341 H HN 0.334 nan 8.280 nan 0.000 0.659 342 D N 1.215 121.711 120.400 0.160 0.000 2.736 342 D HA 0.022 4.664 4.640 0.004 0.000 0.243 342 D C 0.732 177.099 176.300 0.112 0.000 1.304 342 D CA -0.316 53.754 54.000 0.116 0.000 0.934 342 D CB 2.559 43.418 40.800 0.099 0.000 1.382 342 D HN -0.055 nan 8.370 nan 0.000 0.571 343 Q N 3.651 123.489 119.800 0.063 0.000 2.119 343 Q HA -0.111 4.231 4.340 0.004 0.000 0.201 343 Q C 1.982 178.031 176.000 0.080 0.000 0.972 343 Q CA 1.649 57.478 55.803 0.044 0.000 0.847 343 Q CB -0.010 28.716 28.738 -0.020 0.000 0.903 343 Q HN 0.602 nan 8.270 nan 0.000 0.433 344 R N -0.224 120.291 120.500 0.025 0.000 2.075 344 R HA -0.144 4.198 4.340 0.004 0.000 0.232 344 R C 1.196 177.532 176.300 0.060 0.000 1.126 344 R CA 1.733 57.813 56.100 -0.032 0.000 0.963 344 R CB -0.260 29.918 30.300 -0.204 0.000 0.858 344 R HN 0.255 nan 8.270 nan 0.000 0.435 345 D N -0.137 120.320 120.400 0.095 0.000 2.104 345 D HA -0.211 4.432 4.640 0.004 0.000 0.194 345 D C 1.596 178.092 176.300 0.327 0.000 0.994 345 D CA 1.302 55.428 54.000 0.209 0.000 0.830 345 D CB -0.547 40.322 40.800 0.115 0.000 0.959 345 D HN 0.261 nan 8.370 nan 0.000 0.452 346 Y N 1.802 122.176 120.300 0.123 0.000 2.081 346 Y HA -0.230 4.322 4.550 0.003 0.000 0.280 346 Y C 2.094 178.046 175.900 0.087 0.000 1.163 346 Y CA 1.927 60.080 58.100 0.089 0.000 1.135 346 Y CB -0.242 38.235 38.460 0.028 0.000 0.970 346 Y HN 0.024 nan 8.280 nan 0.000 0.498 347 E N -1.186 119.252 120.200 0.398 0.000 2.204 347 E HA -0.202 4.150 4.350 0.004 0.000 0.194 347 E C 1.933 178.628 176.600 0.159 0.000 0.989 347 E CA 1.137 57.699 56.400 0.270 0.000 0.824 347 E CB -0.393 29.415 29.700 0.180 0.000 0.756 347 E HN 0.558 nan 8.360 nan 0.000 0.477 348 F N 1.152 121.152 119.950 0.083 0.000 2.187 348 F HA -0.014 4.515 4.527 0.005 0.000 0.295 348 F C 2.167 177.916 175.800 -0.084 0.000 1.091 348 F CA 1.078 59.138 58.000 0.101 0.000 1.308 348 F CB -0.164 38.996 39.000 0.267 0.000 1.030 348 F HN -0.062 nan 8.300 nan 0.000 0.487 349 A N -0.119 122.705 122.820 0.007 0.000 1.865 349 A HA -0.193 4.129 4.320 0.004 0.000 0.217 349 A C 2.359 179.744 177.584 -0.332 0.000 1.191 349 A CA 2.191 54.062 52.037 -0.278 0.000 0.623 349 A CB -1.402 17.511 19.000 -0.145 0.000 0.826 349 A HN 0.422 nan 8.150 nan 0.000 0.444 350 S N -0.218 115.312 115.700 -0.284 0.000 2.372 350 S HA -0.262 4.211 4.470 0.004 0.000 0.227 350 S C 2.006 176.445 174.600 -0.269 0.000 1.044 350 S CA 2.066 60.118 58.200 -0.247 0.000 1.050 350 S CB -0.333 62.794 63.200 -0.123 0.000 0.901 350 S HN 0.764 nan 8.310 nan 0.000 0.447 351 K N -0.148 120.040 120.400 -0.355 0.000 2.217 351 K HA -0.030 4.292 4.320 0.004 0.000 0.202 351 K C 1.090 177.258 176.600 -0.720 0.000 1.051 351 K CA 1.185 57.149 56.287 -0.538 0.000 0.952 351 K CB -0.125 31.990 32.500 -0.642 0.000 0.736 351 K HN 0.464 nan 8.250 nan 0.000 0.453 352 Y N -0.383 119.599 120.300 -0.531 0.000 2.481 352 Y HA 0.264 4.817 4.550 0.004 0.000 0.247 352 Y C 0.523 176.157 175.900 -0.443 0.000 1.151 352 Y CA -0.067 57.672 58.100 -0.601 0.000 1.238 352 Y CB 1.708 39.423 38.460 -1.242 0.000 1.179 352 Y HN 0.245 nan 8.280 nan 0.000 0.524 353 G N 1.850 110.491 108.800 -0.265 0.000 2.401 353 G HA2 -0.232 3.730 3.960 0.004 0.000 0.283 353 G HA3 -0.232 3.730 3.960 0.004 0.000 0.283 353 G C -0.742 174.039 174.900 -0.199 0.000 1.117 353 G CA -0.203 44.786 45.100 -0.185 0.000 1.051 353 G HN 0.227 nan 8.290 nan 0.000 0.510 354 L N -0.477 120.583 121.223 -0.270 0.000 2.333 354 L HA 0.487 4.829 4.340 0.004 0.000 0.269 354 L C 0.574 177.359 176.870 -0.141 0.000 1.010 354 L CA -1.470 53.225 54.840 -0.243 0.000 0.818 354 L CB 1.652 43.426 42.059 -0.475 0.000 1.306 354 L HN 0.197 nan 8.230 nan 0.000 0.430 355 N N 1.970 120.633 118.700 -0.063 0.000 2.414 355 N HA 0.112 4.854 4.740 0.004 0.000 0.268 355 N C -0.853 174.640 175.510 -0.028 0.000 1.286 355 N CA 0.372 53.400 53.050 -0.037 0.000 0.896 355 N CB 0.166 38.650 38.487 -0.006 0.000 1.093 355 N HN 0.399 nan 8.380 nan 0.000 0.480 356 I N 3.256 123.782 120.570 -0.073 0.000 2.297 356 I HA 0.165 4.337 4.170 0.004 0.000 0.291 356 I C 0.378 176.475 176.117 -0.034 0.000 1.033 356 I CA -0.541 60.710 61.300 -0.080 0.000 1.253 356 I CB 0.746 38.617 38.000 -0.214 0.000 1.396 356 I HN 0.419 nan 8.210 nan 0.000 0.476 357 K N 9.614 130.013 120.400 -0.002 0.000 2.358 357 K HA 0.534 4.857 4.320 0.004 0.000 0.260 357 K C -2.716 173.917 176.600 0.055 0.000 0.956 357 K CA -1.676 54.615 56.287 0.005 0.000 0.834 357 K CB 1.881 34.368 32.500 -0.023 0.000 1.102 357 K HN 0.177 nan 8.250 nan 0.000 0.431 358 P HA 0.045 nan 4.420 nan 0.000 0.279 358 P C 0.148 177.539 177.300 0.152 0.000 1.239 358 P CA -0.433 62.853 63.100 0.311 0.000 0.789 358 P CB 1.487 33.426 31.700 0.399 0.000 0.933 359 V N -0.408 119.727 119.914 0.369 0.000 3.400 359 V HA 0.372 4.494 4.120 0.004 0.000 0.281 359 V C 0.303 176.508 176.094 0.185 0.000 1.617 359 V CA 0.026 62.297 62.300 -0.048 0.000 1.044 359 V CB -0.430 31.349 31.823 -0.074 0.000 0.858 359 V HN 0.159 nan 8.190 nan 0.000 0.425 360 I N 1.862 122.539 120.570 0.178 0.000 2.441 360 I HA 0.492 4.664 4.170 0.004 0.000 0.295 360 I C -0.231 176.048 176.117 0.269 0.000 0.994 360 I CA -0.649 60.732 61.300 0.135 0.000 1.144 360 I CB 1.991 39.863 38.000 -0.213 0.000 1.314 360 I HN 0.070 nan 8.210 nan 0.000 0.445 361 L N 5.255 126.541 121.223 0.106 0.000 2.371 361 L HA 0.508 4.851 4.340 0.004 0.000 0.272 361 L C 0.847 177.708 176.870 -0.015 0.000 1.124 361 L CA -0.503 54.282 54.840 -0.092 0.000 0.816 361 L CB 0.891 42.869 42.059 -0.135 0.000 1.129 361 L HN 0.742 nan 8.230 nan 0.000 0.448 362 A N 2.374 125.171 122.820 -0.037 0.000 2.504 362 A HA 0.242 4.564 4.320 0.004 0.000 0.242 362 A C 1.278 178.854 177.584 -0.013 0.000 1.100 362 A CA 0.627 52.658 52.037 -0.009 0.000 0.786 362 A CB 0.076 19.064 19.000 -0.020 0.000 1.050 362 A HN 0.958 nan 8.150 nan 0.000 0.512 363 A N -0.073 122.745 122.820 -0.003 0.000 2.066 363 A HA -0.014 4.308 4.320 0.004 0.000 0.218 363 A C 1.206 178.784 177.584 -0.011 0.000 1.157 363 A CA 1.716 53.752 52.037 -0.003 0.000 0.670 363 A CB -0.706 18.294 19.000 0.000 0.000 0.804 363 A HN 0.920 nan 8.150 nan 0.000 0.453 364 D N -2.193 118.196 120.400 -0.018 0.000 2.319 364 D HA 0.321 4.963 4.640 0.004 0.000 0.230 364 D C 1.064 177.344 176.300 -0.033 0.000 1.094 364 D CA 0.630 54.617 54.000 -0.022 0.000 0.856 364 D CB -0.610 40.178 40.800 -0.020 0.000 0.915 364 D HN 0.538 nan 8.370 nan 0.000 0.517 365 G N -0.123 108.652 108.800 -0.042 0.000 2.155 365 G HA2 -0.291 3.671 3.960 0.004 0.000 0.257 365 G HA3 -0.291 3.671 3.960 0.004 0.000 0.257 365 G C 0.307 175.142 174.900 -0.107 0.000 0.983 365 G CA 0.533 45.596 45.100 -0.062 0.000 0.676 365 G HN 0.888 nan 8.290 nan 0.000 0.528 366 S N -0.517 115.118 115.700 -0.109 0.000 2.565 366 S HA 0.612 5.084 4.470 0.004 0.000 0.290 366 S C 0.132 174.610 174.600 -0.203 0.000 1.150 366 S CA -0.368 57.751 58.200 -0.135 0.000 1.058 366 S CB 1.589 64.742 63.200 -0.077 0.000 1.032 366 S HN 0.347 nan 8.310 nan 0.000 0.510 367 E N 3.716 123.763 120.200 -0.255 0.000 2.493 367 E HA 0.126 4.478 4.350 0.004 0.000 0.255 367 E C -1.844 174.701 176.600 -0.092 0.000 0.999 367 E CA -1.078 55.147 56.400 -0.292 0.000 0.934 367 E CB -0.100 29.484 29.700 -0.193 0.000 0.940 367 E HN 0.543 nan 8.360 nan 0.000 0.473 368 P HA -0.105 nan 4.420 nan 0.000 0.266 368 P C -0.511 176.823 177.300 0.057 0.000 1.193 368 P CA 0.166 63.298 63.100 0.053 0.000 0.770 368 P CB 0.540 32.331 31.700 0.151 0.000 0.836 369 D N 2.329 122.754 120.400 0.040 0.000 2.428 369 D HA 0.136 4.778 4.640 0.004 0.000 0.221 369 D C 0.407 176.737 176.300 0.051 0.000 1.123 369 D CA -0.231 53.793 54.000 0.041 0.000 0.869 369 D CB -0.233 40.579 40.800 0.021 0.000 1.032 369 D HN 0.202 nan 8.370 nan 0.000 0.506 370 L N 3.046 124.319 121.223 0.084 0.000 2.791 370 L HA 0.078 4.420 4.340 0.004 0.000 0.239 370 L C 1.770 178.762 176.870 0.204 0.000 1.203 370 L CA -0.060 54.869 54.840 0.148 0.000 1.002 370 L CB -0.149 42.002 42.059 0.154 0.000 1.295 370 L HN 0.373 nan 8.230 nan 0.000 0.504 371 S N -1.039 114.732 115.700 0.118 0.000 2.406 371 S HA -0.142 4.330 4.470 0.004 0.000 0.228 371 S C 1.931 176.610 174.600 0.132 0.000 1.020 371 S CA 1.142 59.407 58.200 0.108 0.000 0.965 371 S CB -0.013 63.221 63.200 0.056 0.000 0.798 371 S HN 0.510 nan 8.310 nan 0.000 0.488 372 Q N 0.897 120.742 119.800 0.074 0.000 2.462 372 Q HA 0.377 4.719 4.340 0.004 0.000 0.224 372 Q C 1.025 176.927 176.000 -0.164 0.000 0.911 372 Q CA 0.666 56.475 55.803 0.009 0.000 0.925 372 Q CB -0.305 28.416 28.738 -0.028 0.000 1.063 372 Q HN 0.925 nan 8.270 nan 0.000 0.572 373 Q N -2.556 117.024 119.800 -0.366 0.000 2.648 373 Q HA 0.772 5.115 4.340 0.004 0.000 0.300 373 Q C -1.078 174.455 176.000 -0.778 0.000 0.954 373 Q CA -0.555 54.682 55.803 -0.943 0.000 0.757 373 Q CB 1.385 29.832 28.738 -0.484 0.000 1.482 373 Q HN 0.497 nan 8.270 nan 0.000 0.437 374 A N 0.824 123.168 122.820 -0.793 0.000 2.407 374 A HA 0.421 4.744 4.320 0.004 0.000 0.248 374 A C -0.566 176.962 177.584 -0.093 0.000 1.082 374 A CA -0.464 51.469 52.037 -0.174 0.000 0.785 374 A CB 0.175 19.170 19.000 -0.009 0.000 1.020 374 A HN 0.595 nan 8.150 nan 0.000 0.489 375 L N 2.862 124.069 121.223 -0.025 0.000 2.270 375 L HA 0.370 4.712 4.340 0.004 0.000 0.286 375 L C 1.287 178.272 176.870 0.191 0.000 1.059 375 L CA 0.362 55.254 54.840 0.087 0.000 0.839 375 L CB 0.849 43.007 42.059 0.166 0.000 1.221 375 L HN 0.760 nan 8.230 nan 0.000 0.431 376 T N -0.269 114.351 114.554 0.110 0.000 3.278 376 T HA 0.267 4.619 4.350 0.004 0.000 0.251 376 T C 0.416 175.175 174.700 0.098 0.000 1.039 376 T CA -0.486 61.684 62.100 0.116 0.000 0.935 376 T CB -0.466 68.439 68.868 0.062 0.000 1.034 376 T HN 0.481 nan 8.240 nan 0.000 0.575 377 E N 1.649 121.914 120.200 0.108 0.000 2.314 377 E HA 0.366 4.718 4.350 0.004 0.000 0.262 377 E C -0.384 176.259 176.600 0.070 0.000 1.093 377 E CA -0.525 55.916 56.400 0.068 0.000 0.908 377 E CB 1.016 30.750 29.700 0.056 0.000 1.091 377 E HN 0.425 nan 8.360 nan 0.000 0.425 378 K N 0.751 121.172 120.400 0.036 0.000 2.347 378 K HA 0.481 4.803 4.320 0.004 0.000 0.262 378 K C 0.025 176.662 176.600 0.062 0.000 1.052 378 K CA -0.378 55.943 56.287 0.056 0.000 0.946 378 K CB 1.349 33.808 32.500 -0.069 0.000 1.220 378 K HN 0.556 nan 8.250 nan 0.000 0.450 379 G N 1.032 109.878 108.800 0.077 0.000 3.209 379 G HA2 0.425 4.388 3.960 0.004 0.000 0.236 379 G HA3 0.425 4.388 3.960 0.004 0.000 0.236 379 G C -0.733 174.217 174.900 0.083 0.000 1.329 379 G CA -0.564 44.577 45.100 0.067 0.000 1.015 379 G HN 0.269 nan 8.290 nan 0.000 0.571 380 V N 0.753 120.710 119.914 0.072 0.000 2.775 380 V HA 0.267 4.389 4.120 0.004 0.000 0.299 380 V C 0.474 176.644 176.094 0.126 0.000 1.062 380 V CA -0.372 61.980 62.300 0.086 0.000 1.063 380 V CB 1.234 33.096 31.823 0.066 0.000 0.994 380 V HN 0.405 nan 8.190 nan 0.000 0.483 381 L N 5.014 126.322 121.223 0.143 0.000 2.371 381 L HA 0.517 4.859 4.340 0.004 0.000 0.272 381 L C -0.346 176.698 176.870 0.291 0.000 1.124 381 L CA 0.063 55.015 54.840 0.186 0.000 0.816 381 L CB 0.819 42.961 42.059 0.138 0.000 1.129 381 L HN 0.787 nan 8.230 nan 0.000 0.448 382 F N 1.727 121.702 119.950 0.042 0.000 2.686 382 F HA 0.436 4.965 4.527 0.003 0.000 0.311 382 F C 0.157 175.985 175.800 0.046 0.000 1.128 382 F CA -1.530 56.496 58.000 0.044 0.000 0.946 382 F CB 0.907 39.931 39.000 0.041 0.000 1.336 382 F HN 0.493 nan 8.300 nan 0.000 0.457 383 N N 0.252 118.712 118.700 -0.400 0.000 2.776 383 N HA -0.205 4.537 4.740 0.004 0.000 0.250 383 N C -0.479 174.877 175.510 -0.257 0.000 1.112 383 N CA 1.149 53.908 53.050 -0.484 0.000 0.733 383 N CB -1.351 36.547 38.487 -0.981 0.000 1.097 383 N HN 0.683 nan 8.380 nan 0.000 0.558 384 S N -1.227 114.407 115.700 -0.110 0.000 2.855 384 S HA 0.549 5.021 4.470 0.004 0.000 0.249 384 S C 1.087 175.721 174.600 0.056 0.000 1.033 384 S CA 0.173 58.376 58.200 0.003 0.000 1.038 384 S CB 0.690 63.942 63.200 0.086 0.000 0.960 384 S HN 0.937 nan 8.310 nan 0.000 0.548 385 G N 3.824 112.608 108.800 -0.028 0.000 2.583 385 G HA2 -0.405 3.557 3.960 0.004 0.000 0.292 385 G HA3 -0.405 3.557 3.960 0.004 0.000 0.292 385 G C 0.717 175.544 174.900 -0.122 0.000 1.203 385 G CA 0.604 45.660 45.100 -0.073 0.000 0.987 385 G HN 0.613 nan 8.290 nan 0.000 0.554 386 E N 0.287 120.317 120.200 -0.285 0.000 2.401 386 E HA 0.062 4.415 4.350 0.004 0.000 0.199 386 E C 1.744 178.093 176.600 -0.419 0.000 1.023 386 E CA 1.646 57.813 56.400 -0.387 0.000 0.859 386 E CB -0.234 29.150 29.700 -0.527 0.000 0.780 386 E HN 0.476 nan 8.360 nan 0.000 0.523 387 F N 1.224 121.177 119.950 0.004 0.000 2.732 387 F HA 0.218 4.747 4.527 0.004 0.000 0.303 387 F C 0.487 176.301 175.800 0.022 0.000 1.110 387 F CA -0.679 57.328 58.000 0.013 0.000 1.355 387 F CB -0.384 38.623 39.000 0.011 0.000 1.081 387 F HN -0.155 nan 8.300 nan 0.000 0.565 388 N N 0.852 119.622 118.700 0.116 0.000 2.412 388 N HA 0.166 4.908 4.740 0.004 0.000 0.254 388 N C 1.452 177.030 175.510 0.113 0.000 1.232 388 N CA 1.326 54.445 53.050 0.115 0.000 0.880 388 N CB 0.659 39.195 38.487 0.082 0.000 1.076 388 N HN 0.418 nan 8.380 nan 0.000 0.458 389 G N 0.787 109.663 108.800 0.127 0.000 2.184 389 G HA2 -0.275 3.688 3.960 0.004 0.000 0.264 389 G HA3 -0.275 3.688 3.960 0.004 0.000 0.264 389 G C 0.106 175.062 174.900 0.092 0.000 0.975 389 G CA 0.134 45.294 45.100 0.100 0.000 0.642 389 G HN 0.485 nan 8.290 nan 0.000 0.536 390 L N 1.653 122.942 121.223 0.110 0.000 2.397 390 L HA 0.472 4.815 4.340 0.004 0.000 0.271 390 L C 0.798 177.724 176.870 0.093 0.000 1.148 390 L CA -0.571 54.330 54.840 0.102 0.000 0.825 390 L CB 0.423 42.556 42.059 0.123 0.000 1.117 390 L HN 0.388 nan 8.230 nan 0.000 0.456 391 D N -0.604 119.847 120.400 0.086 0.000 2.377 391 D HA -0.047 4.595 4.640 0.004 0.000 0.245 391 D C 1.170 177.541 176.300 0.118 0.000 1.196 391 D CA -0.342 53.717 54.000 0.098 0.000 0.962 391 D CB 0.334 41.187 40.800 0.089 0.000 1.127 391 D HN 0.545 nan 8.370 nan 0.000 0.471 392 H N 0.058 119.156 119.070 0.046 0.000 2.368 392 H HA -0.252 4.307 4.556 0.004 0.000 0.292 392 H C 1.242 176.621 175.328 0.085 0.000 1.117 392 H CA 2.252 58.334 56.048 0.057 0.000 1.231 392 H CB 0.316 30.101 29.762 0.038 0.000 1.359 392 H HN 0.575 nan 8.280 nan 0.000 0.490 393 E N 0.063 120.368 120.200 0.175 0.000 2.046 393 E HA -0.054 4.298 4.350 0.004 0.000 0.190 393 E C 2.332 178.975 176.600 0.071 0.000 0.982 393 E CA 0.923 57.392 56.400 0.114 0.000 0.800 393 E CB -0.158 29.607 29.700 0.109 0.000 0.756 393 E HN 0.593 nan 8.360 nan 0.000 0.449 394 A N 0.942 123.805 122.820 0.073 0.000 1.975 394 A HA 0.113 4.435 4.320 0.004 0.000 0.215 394 A C 2.312 179.938 177.584 0.070 0.000 1.170 394 A CA 1.321 53.404 52.037 0.077 0.000 0.656 394 A CB -0.310 18.735 19.000 0.075 0.000 0.821 394 A HN 0.265 nan 8.150 nan 0.000 0.449 395 A N -0.386 122.458 122.820 0.041 0.000 1.851 395 A HA -0.107 4.216 4.320 0.004 0.000 0.216 395 A C 1.965 179.487 177.584 -0.104 0.000 1.195 395 A CA 1.698 53.718 52.037 -0.029 0.000 0.622 395 A CB -0.981 17.996 19.000 -0.038 0.000 0.831 395 A HN 0.665 nan 8.150 nan 0.000 0.444 396 F N 1.679 121.475 119.950 -0.257 0.000 2.048 396 F HA -0.355 4.175 4.527 0.004 0.000 0.296 396 F C 2.207 177.900 175.800 -0.179 0.000 1.109 396 F CA 2.610 60.455 58.000 -0.258 0.000 1.214 396 F CB -0.331 38.500 39.000 -0.282 0.000 0.963 396 F HN 0.281 nan 8.300 nan 0.000 0.491 397 N N 0.453 119.295 118.700 0.237 0.000 2.142 397 N HA -0.139 4.603 4.740 0.004 0.000 0.186 397 N C 2.009 177.528 175.510 0.015 0.000 1.023 397 N CA 1.440 54.584 53.050 0.157 0.000 0.852 397 N CB -0.942 37.635 38.487 0.151 0.000 0.998 397 N HN 0.449 nan 8.380 nan 0.000 0.424 398 A N 1.905 124.729 122.820 0.006 0.000 1.865 398 A HA -0.092 4.230 4.320 0.004 0.000 0.217 398 A C 2.336 179.850 177.584 -0.116 0.000 1.191 398 A CA 1.096 53.161 52.037 0.046 0.000 0.623 398 A CB -0.785 18.336 19.000 0.201 0.000 0.826 398 A HN 0.204 nan 8.150 nan 0.000 0.444 399 I N -0.339 119.956 120.570 -0.458 0.000 2.286 399 I HA -0.267 3.905 4.170 0.004 0.000 0.248 399 I C 2.954 178.869 176.117 -0.337 0.000 1.115 399 I CA 1.032 61.982 61.300 -0.584 0.000 1.392 399 I CB -0.494 37.112 38.000 -0.656 0.000 1.065 399 I HN 0.384 nan 8.210 nan 0.000 0.418 400 A N 0.849 123.459 122.820 -0.350 0.000 1.877 400 A HA -0.226 4.096 4.320 0.004 0.000 0.216 400 A C 1.949 179.442 177.584 -0.151 0.000 1.186 400 A CA 2.023 53.878 52.037 -0.303 0.000 0.620 400 A CB -0.593 18.198 19.000 -0.348 0.000 0.822 400 A HN 0.318 nan 8.150 nan 0.000 0.443 401 D N -0.389 119.964 120.400 -0.079 0.000 2.104 401 D HA -0.154 4.488 4.640 0.004 0.000 0.194 401 D C 1.912 178.213 176.300 0.000 0.000 0.994 401 D CA 1.713 55.704 54.000 -0.016 0.000 0.830 401 D CB -0.216 40.599 40.800 0.026 0.000 0.959 401 D HN 0.380 nan 8.370 nan 0.000 0.452 402 K N 0.594 121.011 120.400 0.028 0.000 2.002 402 K HA -0.037 4.286 4.320 0.004 0.000 0.209 402 K C 2.170 178.783 176.600 0.021 0.000 1.048 402 K CA 0.839 57.176 56.287 0.083 0.000 0.930 402 K CB -0.500 32.148 32.500 0.248 0.000 0.714 402 K HN 0.108 nan 8.250 nan 0.000 0.438 403 L N -0.085 121.112 121.223 -0.043 0.000 2.083 403 L HA -0.177 4.165 4.340 0.004 0.000 0.209 403 L C 2.292 179.111 176.870 -0.086 0.000 1.083 403 L CA 1.577 56.362 54.840 -0.092 0.000 0.752 403 L CB -0.822 41.117 42.059 -0.201 0.000 0.899 403 L HN 0.235 nan 8.230 nan 0.000 0.433 404 T N 0.130 114.637 114.554 -0.078 0.000 2.622 404 T HA -0.227 4.125 4.350 0.004 0.000 0.266 404 T C 2.056 176.738 174.700 -0.030 0.000 1.047 404 T CA 1.622 63.689 62.100 -0.055 0.000 1.159 404 T CB -0.323 68.519 68.868 -0.044 0.000 0.863 404 T HN 0.455 nan 8.240 nan 0.000 0.422 405 A N 1.102 123.913 122.820 -0.014 0.000 1.986 405 A HA -0.106 4.216 4.320 0.004 0.000 0.220 405 A C 2.229 179.811 177.584 -0.003 0.000 1.171 405 A CA 1.738 53.774 52.037 -0.001 0.000 0.640 405 A CB -0.706 18.303 19.000 0.014 0.000 0.811 405 A HN 0.536 nan 8.150 nan 0.000 0.451 406 M N -1.779 117.817 119.600 -0.008 0.000 2.558 406 M HA 0.155 4.637 4.480 0.004 0.000 0.255 406 M C 1.404 177.690 176.300 -0.022 0.000 1.113 406 M CA 0.804 56.099 55.300 -0.009 0.000 1.097 406 M CB 0.159 32.756 32.600 -0.005 0.000 1.426 406 M HN 0.644 nan 8.290 nan 0.000 0.488 407 G N 0.039 108.820 108.800 -0.032 0.000 2.143 407 G HA2 -0.212 3.751 3.960 0.004 0.000 0.249 407 G HA3 -0.212 3.751 3.960 0.004 0.000 0.249 407 G C 0.601 175.469 174.900 -0.055 0.000 0.981 407 G CA 0.319 45.397 45.100 -0.035 0.000 0.665 407 G HN 0.345 nan 8.290 nan 0.000 0.528 408 V N -0.381 119.484 119.914 -0.081 0.000 2.795 408 V HA 0.511 4.633 4.120 0.004 0.000 0.243 408 V C 1.774 177.764 176.094 -0.173 0.000 1.069 408 V CA 1.884 64.108 62.300 -0.128 0.000 1.089 408 V CB 0.555 32.289 31.823 -0.149 0.000 0.756 408 V HN 0.883 nan 8.190 nan 0.000 0.471 409 G N -0.910 107.789 108.800 -0.168 0.000 2.685 409 G HA2 0.688 4.650 3.960 0.004 0.000 0.298 409 G HA3 0.688 4.650 3.960 0.004 0.000 0.298 409 G C -1.442 173.379 174.900 -0.132 0.000 1.277 409 G CA -0.211 44.772 45.100 -0.195 0.000 0.986 409 G HN 0.065 nan 8.290 nan 0.000 0.487 410 E N -0.194 119.932 120.200 -0.122 0.000 2.347 410 E HA 0.209 4.562 4.350 0.004 0.000 0.285 410 E C -0.730 175.837 176.600 -0.054 0.000 0.925 410 E CA -0.648 55.712 56.400 -0.066 0.000 0.779 410 E CB 2.059 31.741 29.700 -0.031 0.000 1.233 410 E HN 0.410 nan 8.360 nan 0.000 0.414 411 R N 2.836 123.317 120.500 -0.031 0.000 2.347 411 R HA 0.203 4.545 4.340 0.004 0.000 0.304 411 R C -0.133 176.204 176.300 0.061 0.000 1.072 411 R CA 0.004 56.108 56.100 0.007 0.000 0.980 411 R CB 0.831 31.149 30.300 0.032 0.000 0.986 411 R HN 0.200 nan 8.270 nan 0.000 0.448 412 K N 0.000 120.475 120.400 0.125 0.000 2.780 412 K HA 0.000 4.322 4.320 0.004 0.000 0.191 412 K CA 0.000 56.385 56.287 0.163 0.000 0.838 412 K CB 0.000 32.672 32.500 0.286 0.000 1.064 412 K HN 0.000 nan 8.250 nan 0.000 0.543