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 2g1t_1_C DATA FIRST_RESID 232 DATA SEQUENCE YDKWEMERTD ITMKHKLGGG QYGEVYEGVW KKYSLTVAVK TLKEDTMEVE DATA SEQUENCE EFLKEAAVMK EIKHPNLVQL LGVCTREPPF YIITEFMTYG NLLDYLRECN DATA SEQUENCE RQEVNAVVLL YMATQISSAM EYLEKKNFIH RDLAARNCLV GENHLVKVAD DATA SEQUENCE FGLSRLMTGD TYTAHAGAKF PIKWTAPESL AYNKFSIKSD VWAFGVLLWE DATA SEQUENCE IATYGMSPYP GIDLSQVYEL LEKDYRMERP EGCPEKVYEL MRACWQWNPS DATA SEQUENCE DRPSFAEIHQ AFETMFQESS ISDEVE 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 232 Y HA 0.000 nan 4.550 nan 0.000 0.201 232 Y C 0.000 175.540 175.900 -0.600 0.000 1.272 232 Y CA 0.000 57.747 58.100 -0.588 0.000 1.940 232 Y CB 0.000 37.828 38.460 -1.053 0.000 1.050 233 D N 0.503 120.804 120.400 -0.165 0.000 2.271 233 D HA -0.187 4.448 4.640 -0.008 0.000 0.207 233 D C 1.215 177.513 176.300 -0.003 0.000 0.983 233 D CA 1.183 55.128 54.000 -0.092 0.000 0.878 233 D CB 0.260 41.033 40.800 -0.044 0.000 0.920 233 D HN 0.173 nan 8.370 nan 0.000 0.479 234 K N -0.013 120.426 120.400 0.066 0.000 2.365 234 K HA -0.022 4.293 4.320 -0.008 0.000 0.199 234 K C 1.215 178.045 176.600 0.383 0.000 1.045 234 K CA 0.705 57.134 56.287 0.237 0.000 0.962 234 K CB -0.248 32.439 32.500 0.312 0.000 0.759 234 K HN 0.575 nan 8.250 nan 0.000 0.469 235 W N -0.980 120.405 121.300 0.142 0.000 2.055 235 W HA 0.358 5.013 4.660 -0.009 0.000 0.293 235 W C -0.932 175.621 176.519 0.057 0.000 0.886 235 W CA -0.398 57.010 57.345 0.106 0.000 1.384 235 W CB -0.439 29.059 29.460 0.064 0.000 1.068 235 W HN -0.157 nan 8.180 nan 0.000 0.513 236 E N 2.530 122.653 120.200 -0.129 0.000 1.996 236 E HA 0.326 4.671 4.350 -0.008 0.000 0.280 236 E C 0.095 176.675 176.600 -0.033 0.000 1.092 236 E CA 0.033 56.342 56.400 -0.150 0.000 0.862 236 E CB 0.887 30.439 29.700 -0.247 0.000 1.066 236 E HN 0.031 nan 8.360 nan 0.000 0.396 237 M N 1.667 121.259 119.600 -0.014 0.000 2.369 237 M HA 0.278 4.753 4.480 -0.008 0.000 0.291 237 M C 0.283 176.554 176.300 -0.047 0.000 1.178 237 M CA -0.597 54.690 55.300 -0.021 0.000 0.996 237 M CB 0.982 33.516 32.600 -0.110 0.000 1.472 237 M HN 0.187 nan 8.290 nan 0.000 0.496 238 E N 0.496 120.675 120.200 -0.035 0.000 2.195 238 E HA 0.319 4.664 4.350 -0.008 0.000 0.271 238 E C 0.229 176.790 176.600 -0.065 0.000 0.923 238 E CA -0.340 56.028 56.400 -0.053 0.000 0.790 238 E CB 1.524 31.210 29.700 -0.024 0.000 1.155 238 E HN 0.537 nan 8.360 nan 0.000 0.402 239 R N 0.456 120.888 120.500 -0.114 0.000 2.127 239 R HA -0.101 4.235 4.340 -0.008 0.000 0.238 239 R C 1.631 177.918 176.300 -0.023 0.000 1.134 239 R CA 1.536 57.574 56.100 -0.104 0.000 0.975 239 R CB -0.164 30.015 30.300 -0.201 0.000 0.865 239 R HN 0.434 nan 8.270 nan 0.000 0.447 240 T N 0.965 115.506 114.554 -0.022 0.000 2.915 240 T HA -0.091 4.255 4.350 -0.008 0.000 0.269 240 T C 0.936 175.656 174.700 0.033 0.000 1.071 240 T CA 1.264 63.367 62.100 0.004 0.000 1.132 240 T CB -0.188 68.679 68.868 -0.001 0.000 0.878 240 T HN 0.218 nan 8.240 nan 0.000 0.479 241 D N 0.506 120.932 120.400 0.044 0.000 2.218 241 D HA 0.016 4.652 4.640 -0.008 0.000 0.204 241 D C 0.268 176.650 176.300 0.137 0.000 0.976 241 D CA 0.767 54.834 54.000 0.111 0.000 0.853 241 D CB -0.083 40.793 40.800 0.128 0.000 0.939 241 D HN 0.342 nan 8.370 nan 0.000 0.481 242 I N -0.243 120.365 120.570 0.063 0.000 2.530 242 I HA 0.159 4.324 4.170 -0.008 0.000 0.297 242 I C 0.105 176.259 176.117 0.062 0.000 1.011 242 I CA -0.481 60.862 61.300 0.071 0.000 1.107 242 I CB 2.188 40.198 38.000 0.016 0.000 1.285 242 I HN -0.411 nan 8.210 nan 0.000 0.436 243 T N 6.489 121.081 114.554 0.064 0.000 2.733 243 T HA 0.428 4.773 4.350 -0.008 0.000 0.294 243 T C 0.096 174.816 174.700 0.033 0.000 0.956 243 T CA -0.508 61.617 62.100 0.041 0.000 0.987 243 T CB 0.297 69.188 68.868 0.037 0.000 0.920 243 T HN 0.223 nan 8.240 nan 0.000 0.470 244 M N 3.924 123.533 119.600 0.015 0.000 2.185 244 M HA 0.380 4.855 4.480 -0.008 0.000 0.357 244 M C 0.499 176.824 176.300 0.043 0.000 1.260 244 M CA 0.055 55.356 55.300 0.001 0.000 1.124 244 M CB 0.669 33.209 32.600 -0.100 0.000 1.600 244 M HN 0.545 nan 8.290 nan 0.000 0.467 245 K N 1.097 121.568 120.400 0.118 0.000 1.950 245 K HA 0.407 4.722 4.320 -0.008 0.000 0.259 245 K C -0.103 176.690 176.600 0.322 0.000 1.013 245 K CA -0.812 55.571 56.287 0.160 0.000 1.147 245 K CB 0.484 33.063 32.500 0.132 0.000 2.115 245 K HN 0.769 nan 8.250 nan 0.000 0.877 246 H N 0.615 119.753 119.070 0.113 0.000 2.852 246 H HA 0.106 4.659 4.556 -0.006 0.000 0.362 246 H C -0.358 175.043 175.328 0.121 0.000 1.122 246 H CA -0.575 55.547 56.048 0.123 0.000 1.419 246 H CB 0.665 30.465 29.762 0.063 0.000 1.401 246 H HN 0.221 nan 8.280 nan 0.000 0.609 247 K N 2.991 123.415 120.400 0.039 0.000 2.368 247 K HA 0.050 4.365 4.320 -0.008 0.000 0.282 247 K C 0.361 176.753 176.600 -0.346 0.000 1.035 247 K CA -0.362 55.665 56.287 -0.434 0.000 0.973 247 K CB 0.626 32.802 32.500 -0.540 0.000 0.957 247 K HN 0.745 nan 8.250 nan 0.000 0.474 248 L N 2.908 123.920 121.223 -0.351 0.000 2.416 248 L HA 0.249 4.585 4.340 -0.008 0.000 0.216 248 L C 1.146 177.904 176.870 -0.186 0.000 1.098 248 L CA 0.399 55.092 54.840 -0.245 0.000 0.840 248 L CB 0.114 42.083 42.059 -0.150 0.000 0.981 248 L HN 1.042 nan 8.230 nan 0.000 0.462 249 G N -1.005 107.658 108.800 -0.228 0.000 2.356 249 G HA2 0.405 4.361 3.960 -0.008 0.000 0.266 249 G HA3 0.405 4.361 3.960 -0.008 0.000 0.266 249 G C -1.186 173.611 174.900 -0.171 0.000 1.312 249 G CA -0.211 44.791 45.100 -0.163 0.000 0.922 249 G HN 0.241 nan 8.290 nan 0.000 0.480 250 G N -2.061 106.674 108.800 -0.108 0.000 2.466 250 G HA2 0.882 4.838 3.960 -0.008 0.000 0.291 250 G HA3 0.882 4.838 3.960 -0.008 0.000 0.291 250 G C -0.236 174.630 174.900 -0.057 0.000 1.460 250 G CA 0.892 45.941 45.100 -0.085 0.000 0.791 250 G HN 2.059 nan 8.290 nan 0.000 0.505 251 G N -1.801 106.973 108.800 -0.042 0.000 2.947 251 G HA2 0.475 4.431 3.960 -0.008 0.000 0.293 251 G HA3 0.475 4.431 3.960 -0.008 0.000 0.293 251 G C 0.252 175.085 174.900 -0.112 0.000 1.243 251 G CA -0.016 45.050 45.100 -0.058 0.000 0.802 251 G HN 0.468 nan 8.290 nan 0.000 0.560 252 Q N -0.927 118.734 119.800 -0.231 0.000 2.226 252 Q HA -0.049 4.286 4.340 -0.008 0.000 0.204 252 Q C 1.823 177.540 176.000 -0.472 0.000 0.975 252 Q CA 1.431 56.989 55.803 -0.408 0.000 0.866 252 Q CB -0.076 28.294 28.738 -0.612 0.000 0.915 252 Q HN 0.681 nan 8.270 nan 0.000 0.440 253 Y N -0.911 119.365 120.300 -0.040 0.000 2.503 253 Y HA 0.302 4.865 4.550 0.023 0.000 0.278 253 Y C 1.438 177.325 175.900 -0.022 0.000 1.111 253 Y CA 0.341 58.423 58.100 -0.029 0.000 1.270 253 Y CB 0.774 39.219 38.460 -0.025 0.000 1.063 253 Y HN 0.093 nan 8.280 nan 0.000 0.548 254 G N -0.252 108.598 108.800 0.083 0.000 2.343 254 G HA2 0.176 4.131 3.960 -0.008 0.000 0.289 254 G HA3 0.176 4.131 3.960 -0.008 0.000 0.289 254 G C -1.709 173.200 174.900 0.016 0.000 1.295 254 G CA -1.119 44.010 45.100 0.048 0.000 0.869 254 G HN -0.023 nan 8.290 nan 0.000 0.522 255 E N -1.179 119.030 120.200 0.014 0.000 2.222 255 E HA 0.609 4.954 4.350 -0.008 0.000 0.272 255 E C -0.777 175.783 176.600 -0.067 0.000 0.982 255 E CA -0.846 55.514 56.400 -0.067 0.000 0.842 255 E CB 2.712 32.359 29.700 -0.088 0.000 1.144 255 E HN 0.300 nan 8.360 nan 0.000 0.397 256 V N 2.706 122.497 119.914 -0.205 0.000 2.495 256 V HA 0.340 4.455 4.120 -0.008 0.000 0.298 256 V C -1.248 174.680 176.094 -0.276 0.000 1.031 256 V CA -0.718 61.511 62.300 -0.119 0.000 0.871 256 V CB 0.510 32.287 31.823 -0.077 0.000 0.988 256 V HN 0.546 nan 8.190 nan 0.000 0.432 257 Y N 1.438 121.707 120.300 -0.053 0.000 2.485 257 Y HA 0.478 5.024 4.550 -0.006 0.000 0.345 257 Y C 0.309 176.219 175.900 0.018 0.000 0.998 257 Y CA -1.048 57.034 58.100 -0.029 0.000 1.059 257 Y CB 1.533 39.967 38.460 -0.043 0.000 1.234 257 Y HN 0.680 nan 8.280 nan 0.000 0.461 258 E N 1.169 121.482 120.200 0.189 0.000 2.338 258 E HA 0.552 4.897 4.350 -0.008 0.000 0.272 258 E C -0.367 176.300 176.600 0.113 0.000 1.029 258 E CA -0.193 56.285 56.400 0.131 0.000 0.872 258 E CB 0.645 30.424 29.700 0.130 0.000 1.015 258 E HN 0.876 nan 8.360 nan 0.000 0.417 259 G N 1.627 110.444 108.800 0.028 0.000 2.725 259 G HA2 0.521 4.476 3.960 -0.008 0.000 0.288 259 G HA3 0.521 4.476 3.960 -0.008 0.000 0.288 259 G C -1.488 173.420 174.900 0.013 0.000 1.399 259 G CA -0.597 44.525 45.100 0.036 0.000 0.859 259 G HN 0.442 nan 8.290 nan 0.000 0.479 260 V N 0.513 120.461 119.914 0.056 0.000 2.443 260 V HA 0.323 4.439 4.120 -0.008 0.000 0.293 260 V C -1.038 175.180 176.094 0.207 0.000 1.021 260 V CA -0.836 61.524 62.300 0.099 0.000 0.848 260 V CB 1.826 33.683 31.823 0.057 0.000 0.998 260 V HN 0.721 nan 8.190 nan 0.000 0.424 261 W N 5.739 127.076 121.300 0.061 0.000 2.666 261 W HA 0.287 4.943 4.660 -0.006 0.000 0.365 261 W C 1.231 177.782 176.519 0.054 0.000 1.224 261 W CA -1.032 56.367 57.345 0.091 0.000 1.515 261 W CB 0.113 29.684 29.460 0.184 0.000 1.562 261 W HN 0.730 nan 8.180 nan 0.000 0.455 262 K N 3.319 123.908 120.400 0.314 0.000 2.049 262 K HA -0.344 3.972 4.320 -0.008 0.000 0.219 262 K C 1.979 178.559 176.600 -0.033 0.000 1.056 262 K CA 2.374 58.731 56.287 0.116 0.000 0.946 262 K CB -0.178 32.378 32.500 0.092 0.000 0.723 262 K HN 0.337 nan 8.250 nan 0.000 0.453 263 K N 0.268 120.568 120.400 -0.166 0.000 2.107 263 K HA -0.220 4.095 4.320 -0.008 0.000 0.211 263 K C 1.225 177.412 176.600 -0.689 0.000 1.049 263 K CA 1.953 57.908 56.287 -0.552 0.000 0.927 263 K CB -0.056 31.876 32.500 -0.946 0.000 0.714 263 K HN 0.318 nan 8.250 nan 0.000 0.452 264 Y N -0.801 119.322 120.300 -0.295 0.000 2.557 264 Y HA 0.250 4.795 4.550 -0.008 0.000 0.247 264 Y C 0.485 176.329 175.900 -0.093 0.000 1.164 264 Y CA -0.288 57.678 58.100 -0.225 0.000 1.218 264 Y CB 0.937 39.195 38.460 -0.336 0.000 1.210 264 Y HN -0.096 nan 8.280 nan 0.000 0.529 265 S N 1.147 116.886 115.700 0.066 0.000 3.533 265 S HA -0.219 4.246 4.470 -0.008 0.000 0.347 265 S C -0.255 174.400 174.600 0.092 0.000 1.101 265 S CA 0.427 58.667 58.200 0.066 0.000 1.009 265 S CB -1.494 61.725 63.200 0.032 0.000 0.916 265 S HN 0.377 nan 8.310 nan 0.000 0.496 266 L N 2.217 123.538 121.223 0.164 0.000 2.264 266 L HA 0.492 4.827 4.340 -0.008 0.000 0.289 266 L C 0.373 177.333 176.870 0.150 0.000 1.044 266 L CA 0.267 55.204 54.840 0.162 0.000 0.807 266 L CB 1.105 43.294 42.059 0.217 0.000 1.192 266 L HN 0.120 nan 8.230 nan 0.000 0.425 267 T N 5.385 119.963 114.554 0.040 0.000 2.870 267 T HA 0.502 4.847 4.350 -0.008 0.000 0.300 267 T C -0.040 174.659 174.700 -0.003 0.000 0.989 267 T CA 0.110 62.154 62.100 -0.092 0.000 1.139 267 T CB 0.458 69.130 68.868 -0.326 0.000 0.920 267 T HN 0.609 nan 8.240 nan 0.000 0.537 268 V N 0.019 119.943 119.914 0.016 0.000 3.167 268 V HA 1.008 5.123 4.120 -0.008 0.000 0.310 268 V C -0.544 175.664 176.094 0.188 0.000 1.207 268 V CA -1.687 60.707 62.300 0.157 0.000 1.059 268 V CB 1.666 33.578 31.823 0.148 0.000 1.079 268 V HN 0.933 nan 8.190 nan 0.000 0.446 269 A N 0.770 123.735 122.820 0.241 0.000 2.305 269 A HA 0.847 5.162 4.320 -0.008 0.000 0.322 269 A C -0.618 177.025 177.584 0.100 0.000 1.187 269 A CA -0.633 51.535 52.037 0.219 0.000 0.825 269 A CB 1.273 20.379 19.000 0.178 0.000 1.164 269 A HN 1.436 nan 8.150 nan 0.000 0.498 270 V N 3.053 123.021 119.914 0.089 0.000 2.376 270 V HA 0.338 4.454 4.120 -0.008 0.000 0.287 270 V C 0.036 176.138 176.094 0.013 0.000 1.015 270 V CA -0.616 61.700 62.300 0.026 0.000 0.834 270 V CB 1.296 33.110 31.823 -0.016 0.000 1.001 270 V HN 0.916 nan 8.190 nan 0.000 0.428 271 K N 3.422 123.814 120.400 -0.014 0.000 2.253 271 K HA 0.461 4.777 4.320 -0.008 0.000 0.277 271 K C 0.210 176.761 176.600 -0.083 0.000 1.053 271 K CA -0.311 55.970 56.287 -0.011 0.000 0.892 271 K CB 1.002 33.508 32.500 0.010 0.000 1.102 271 K HN 0.795 nan 8.250 nan 0.000 0.469 272 T N 3.222 117.703 114.554 -0.122 0.000 2.794 272 T HA 0.244 4.590 4.350 -0.008 0.000 0.304 272 T C 0.163 174.870 174.700 0.011 0.000 0.973 272 T CA -0.980 60.989 62.100 -0.220 0.000 0.972 272 T CB 0.213 68.899 68.868 -0.302 0.000 0.952 272 T HN 0.267 nan 8.240 nan 0.000 0.509 273 L N 3.280 124.552 121.223 0.081 0.000 2.483 273 L HA 0.279 4.614 4.340 -0.008 0.000 0.276 273 L C 1.012 177.902 176.870 0.033 0.000 1.213 273 L CA 0.317 55.206 54.840 0.082 0.000 0.843 273 L CB 0.027 42.146 42.059 0.100 0.000 1.107 273 L HN 0.668 nan 8.230 nan 0.000 0.487 274 K N 1.993 122.409 120.400 0.027 0.000 2.230 274 K HA 0.098 4.414 4.320 -0.008 0.000 0.253 274 K C -0.132 176.436 176.600 -0.054 0.000 1.008 274 K CA -0.422 55.860 56.287 -0.008 0.000 0.910 274 K CB 0.277 32.770 32.500 -0.011 0.000 0.994 274 K HN 0.507 nan 8.250 nan 0.000 0.495 275 E N 1.412 121.573 120.200 -0.065 0.000 2.465 275 E HA -0.076 4.269 4.350 -0.008 0.000 0.260 275 E C -0.658 175.881 176.600 -0.102 0.000 0.980 275 E CA 0.569 56.906 56.400 -0.105 0.000 0.927 275 E CB 0.541 30.196 29.700 -0.077 0.000 0.934 275 E HN 0.360 nan 8.360 nan 0.000 0.459 276 D N -0.220 120.090 120.400 -0.151 0.000 2.610 276 D HA 0.189 4.824 4.640 -0.008 0.000 0.271 276 D C 0.093 176.331 176.300 -0.103 0.000 1.174 276 D CA -0.474 53.463 54.000 -0.105 0.000 0.949 276 D CB 1.425 42.172 40.800 -0.089 0.000 1.430 276 D HN 0.291 nan 8.370 nan 0.000 0.467 277 T N -1.525 113.005 114.554 -0.040 0.000 3.069 277 T HA 0.205 4.550 4.350 -0.008 0.000 0.252 277 T C 1.125 175.842 174.700 0.029 0.000 1.053 277 T CA -0.292 61.802 62.100 -0.009 0.000 0.964 277 T CB -0.191 68.688 68.868 0.018 0.000 1.005 277 T HN 0.324 nan 8.240 nan 0.000 0.532 278 M N 2.565 122.197 119.600 0.053 0.000 2.239 278 M HA 0.183 4.658 4.480 -0.008 0.000 0.348 278 M C -0.294 176.123 176.300 0.196 0.000 1.239 278 M CA 0.019 55.402 55.300 0.139 0.000 1.114 278 M CB 0.524 33.251 32.600 0.212 0.000 1.641 278 M HN 0.211 nan 8.290 nan 0.000 0.453 279 E N 2.825 123.138 120.200 0.187 0.000 2.383 279 E HA 0.028 4.374 4.350 -0.008 0.000 0.264 279 E C 0.981 177.729 176.600 0.247 0.000 1.050 279 E CA -0.586 55.928 56.400 0.190 0.000 0.896 279 E CB 1.031 30.808 29.700 0.129 0.000 0.982 279 E HN 0.610 nan 8.360 nan 0.000 0.424 280 V N 2.930 122.964 119.914 0.200 0.000 2.282 280 V HA -0.313 3.802 4.120 -0.008 0.000 0.249 280 V C 1.903 178.055 176.094 0.096 0.000 1.057 280 V CA 2.048 64.369 62.300 0.035 0.000 1.032 280 V CB -0.572 31.204 31.823 -0.079 0.000 0.645 280 V HN 0.699 nan 8.190 nan 0.000 0.447 281 E N -0.532 119.728 120.200 0.101 0.000 2.118 281 E HA -0.223 4.123 4.350 -0.008 0.000 0.195 281 E C 2.333 179.015 176.600 0.136 0.000 0.992 281 E CA 1.220 57.689 56.400 0.115 0.000 0.804 281 E CB -0.120 29.634 29.700 0.090 0.000 0.741 281 E HN 0.566 nan 8.360 nan 0.000 0.458 282 E N 0.222 120.509 120.200 0.145 0.000 2.107 282 E HA -0.142 4.204 4.350 -0.008 0.000 0.191 282 E C 1.812 178.501 176.600 0.147 0.000 0.982 282 E CA 0.525 57.005 56.400 0.133 0.000 0.809 282 E CB -0.304 29.474 29.700 0.130 0.000 0.756 282 E HN 0.237 nan 8.360 nan 0.000 0.459 283 F N 1.598 121.579 119.950 0.051 0.000 2.069 283 F HA -0.185 4.335 4.527 -0.011 0.000 0.298 283 F C 2.153 177.947 175.800 -0.011 0.000 1.113 283 F CA 1.335 59.359 58.000 0.040 0.000 1.214 283 F CB -0.318 38.714 39.000 0.053 0.000 0.978 283 F HN -0.082 nan 8.300 nan 0.000 0.474 284 L N 0.362 121.620 121.223 0.058 0.000 2.083 284 L HA -0.235 4.100 4.340 -0.008 0.000 0.209 284 L C 2.595 179.366 176.870 -0.165 0.000 1.083 284 L CA 1.759 56.526 54.840 -0.121 0.000 0.752 284 L CB -0.804 41.213 42.059 -0.071 0.000 0.899 284 L HN 0.180 nan 8.230 nan 0.000 0.433 285 K N 0.031 120.428 120.400 -0.005 0.000 2.057 285 K HA -0.204 4.112 4.320 -0.008 0.000 0.207 285 K C 2.049 178.636 176.600 -0.023 0.000 1.049 285 K CA 1.325 57.645 56.287 0.055 0.000 0.931 285 K CB 0.098 32.653 32.500 0.092 0.000 0.714 285 K HN 0.205 nan 8.250 nan 0.000 0.440 286 E N 0.092 120.240 120.200 -0.088 0.000 2.107 286 E HA -0.110 4.236 4.350 -0.008 0.000 0.191 286 E C 1.899 178.389 176.600 -0.183 0.000 0.982 286 E CA 1.011 57.339 56.400 -0.120 0.000 0.809 286 E CB -0.071 29.544 29.700 -0.142 0.000 0.756 286 E HN 0.428 nan 8.360 nan 0.000 0.459 287 A N 1.347 123.975 122.820 -0.322 0.000 1.969 287 A HA -0.047 4.268 4.320 -0.008 0.000 0.218 287 A C 2.381 179.726 177.584 -0.398 0.000 1.169 287 A CA 1.646 53.453 52.037 -0.383 0.000 0.635 287 A CB -0.406 18.336 19.000 -0.431 0.000 0.810 287 A HN 0.246 nan 8.150 nan 0.000 0.445 288 A N -0.460 122.226 122.820 -0.224 0.000 1.972 288 A HA -0.009 4.306 4.320 -0.008 0.000 0.219 288 A C 2.175 179.678 177.584 -0.135 0.000 1.169 288 A CA 1.789 53.724 52.037 -0.171 0.000 0.635 288 A CB -0.763 18.291 19.000 0.090 0.000 0.810 288 A HN 0.378 nan 8.150 nan 0.000 0.446 289 V N -0.193 119.688 119.914 -0.056 0.000 2.358 289 V HA -0.287 3.828 4.120 -0.008 0.000 0.246 289 V C 2.592 178.706 176.094 0.035 0.000 1.047 289 V CA 2.151 64.474 62.300 0.039 0.000 1.035 289 V CB -0.710 31.186 31.823 0.121 0.000 0.658 289 V HN 0.586 nan 8.190 nan 0.000 0.452 290 M N -0.305 119.290 119.600 -0.008 0.000 2.229 290 M HA -0.162 4.313 4.480 -0.008 0.000 0.264 290 M C 2.252 178.461 176.300 -0.151 0.000 1.063 290 M CA 1.564 56.853 55.300 -0.018 0.000 1.114 290 M CB -0.439 32.102 32.600 -0.098 0.000 1.387 290 M HN 0.129 nan 8.290 nan 0.000 0.420 291 K N 0.817 120.997 120.400 -0.366 0.000 2.209 291 K HA -0.125 4.191 4.320 -0.008 0.000 0.204 291 K C 1.449 177.894 176.600 -0.260 0.000 1.048 291 K CA 1.162 57.156 56.287 -0.488 0.000 0.940 291 K CB 0.053 31.948 32.500 -1.009 0.000 0.729 291 K HN 0.167 nan 8.250 nan 0.000 0.451 292 E N 0.197 120.304 120.200 -0.156 0.000 2.489 292 E HA 0.012 4.357 4.350 -0.008 0.000 0.193 292 E C -0.156 176.430 176.600 -0.024 0.000 1.057 292 E CA 0.095 56.457 56.400 -0.064 0.000 0.866 292 E CB 0.159 29.849 29.700 -0.017 0.000 0.916 292 E HN 0.196 nan 8.360 nan 0.000 0.500 293 I N 2.367 122.895 120.570 -0.069 0.000 2.329 293 I HA 0.054 4.219 4.170 -0.008 0.000 0.295 293 I C 0.082 176.108 176.117 -0.151 0.000 1.109 293 I CA 0.140 61.392 61.300 -0.081 0.000 1.297 293 I CB -0.342 37.428 38.000 -0.384 0.000 1.433 293 I HN -0.298 nan 8.210 nan 0.000 0.509 294 K N 6.239 126.555 120.400 -0.140 0.000 2.559 294 K HA 0.462 4.778 4.320 -0.008 0.000 0.249 294 K C -0.618 175.725 176.600 -0.428 0.000 0.958 294 K CA -0.599 55.558 56.287 -0.218 0.000 0.901 294 K CB 1.988 34.431 32.500 -0.095 0.000 1.124 294 K HN 0.456 nan 8.250 nan 0.000 0.437 295 H N 3.390 122.106 119.070 -0.591 0.000 3.079 295 H HA 0.156 4.708 4.556 -0.007 0.000 0.356 295 H C -2.329 172.773 175.328 -0.377 0.000 1.221 295 H CA -1.613 54.054 56.048 -0.635 0.000 1.185 295 H CB 2.420 31.516 29.762 -1.111 0.000 1.882 295 H HN 0.295 nan 8.280 nan 0.000 0.543 296 P HA -0.059 nan 4.420 nan 0.000 0.223 296 P C -0.115 177.135 177.300 -0.083 0.000 1.144 296 P CA 1.031 63.982 63.100 -0.248 0.000 0.783 296 P CB 0.412 31.934 31.700 -0.296 0.000 0.771 297 N N -0.939 117.843 118.700 0.136 0.000 2.282 297 N HA 0.249 4.984 4.740 -0.008 0.000 0.240 297 N C -0.326 175.128 175.510 -0.093 0.000 1.182 297 N CA -0.115 52.940 53.050 0.007 0.000 0.874 297 N CB 0.340 38.818 38.487 -0.016 0.000 1.126 297 N HN 0.081 nan 8.380 nan 0.000 0.516 298 L N 1.076 122.230 121.223 -0.114 0.000 2.349 298 L HA 0.456 4.791 4.340 -0.008 0.000 0.278 298 L C -0.371 176.482 176.870 -0.030 0.000 0.996 298 L CA -1.092 53.647 54.840 -0.169 0.000 0.825 298 L CB 2.187 43.965 42.059 -0.468 0.000 1.243 298 L HN -0.141 nan 8.230 nan 0.000 0.412 299 V N 3.284 123.249 119.914 0.085 0.000 2.509 299 V HA -0.101 4.014 4.120 -0.008 0.000 0.297 299 V C 0.532 176.688 176.094 0.103 0.000 1.014 299 V CA 0.247 62.586 62.300 0.064 0.000 1.127 299 V CB 0.656 32.498 31.823 0.033 0.000 0.925 299 V HN 0.797 nan 8.190 nan 0.000 0.480 300 Q N 3.872 123.688 119.800 0.025 0.000 2.314 300 Q HA 0.346 4.681 4.340 -0.008 0.000 0.258 300 Q C -0.552 175.437 176.000 -0.019 0.000 0.954 300 Q CA -0.840 54.969 55.803 0.010 0.000 0.890 300 Q CB 1.250 29.976 28.738 -0.020 0.000 1.210 300 Q HN 0.685 nan 8.270 nan 0.000 0.410 301 L N 5.215 126.404 121.223 -0.058 0.000 2.313 301 L HA 0.150 4.485 4.340 -0.008 0.000 0.282 301 L C -0.291 176.525 176.870 -0.091 0.000 1.092 301 L CA 0.566 55.331 54.840 -0.124 0.000 0.831 301 L CB 0.601 42.523 42.059 -0.229 0.000 1.159 301 L HN 0.917 nan 8.230 nan 0.000 0.442 302 L N 4.681 125.880 121.223 -0.039 0.000 2.357 302 L HA 0.515 4.851 4.340 -0.008 0.000 0.211 302 L C 1.023 177.917 176.870 0.041 0.000 1.075 302 L CA 0.458 55.317 54.840 0.032 0.000 0.830 302 L CB -0.162 41.935 42.059 0.063 0.000 0.996 302 L HN 0.842 nan 8.230 nan 0.000 0.467 303 G N -0.464 108.342 108.800 0.011 0.000 2.349 303 G HA2 0.459 4.414 3.960 -0.008 0.000 0.294 303 G HA3 0.459 4.414 3.960 -0.008 0.000 0.294 303 G C -1.861 173.131 174.900 0.154 0.000 1.380 303 G CA 0.067 45.256 45.100 0.147 0.000 0.811 303 G HN -0.109 nan 8.290 nan 0.000 0.519 304 V N -3.819 116.233 119.914 0.230 0.000 3.114 304 V HA 0.806 4.921 4.120 -0.008 0.000 0.308 304 V C -0.625 175.530 176.094 0.101 0.000 1.168 304 V CA -1.144 61.290 62.300 0.224 0.000 1.015 304 V CB 1.476 33.538 31.823 0.399 0.000 1.050 304 V HN 1.227 nan 8.190 nan 0.000 0.433 305 C N 2.381 121.730 119.300 0.082 0.000 2.293 305 C HA 0.716 5.171 4.460 -0.008 0.000 0.323 305 C C 1.296 176.225 174.990 -0.102 0.000 1.240 305 C CA 0.411 59.393 59.018 -0.060 0.000 1.497 305 C CB 0.231 27.860 27.740 -0.183 0.000 2.171 305 C HN 1.127 nan 8.230 nan 0.000 0.465 306 T N -0.905 113.528 114.554 -0.201 0.000 3.043 306 T HA 0.072 4.417 4.350 -0.008 0.000 0.272 306 T C 1.516 176.103 174.700 -0.188 0.000 0.990 306 T CA -0.186 61.657 62.100 -0.429 0.000 0.897 306 T CB -0.166 68.256 68.868 -0.743 0.000 1.111 306 T HN 0.628 nan 8.240 nan 0.000 0.529 307 R N 1.513 121.944 120.500 -0.115 0.000 2.120 307 R HA 0.051 4.386 4.340 -0.008 0.000 0.234 307 R C 0.576 176.865 176.300 -0.019 0.000 1.123 307 R CA 1.210 57.267 56.100 -0.071 0.000 0.975 307 R CB 0.101 30.353 30.300 -0.080 0.000 0.866 307 R HN 0.590 nan 8.270 nan 0.000 0.446 308 E N 0.590 120.787 120.200 -0.006 0.000 2.263 308 E HA 0.362 4.708 4.350 -0.008 0.000 0.268 308 E C -2.633 173.983 176.600 0.025 0.000 0.884 308 E CA -2.646 53.753 56.400 -0.001 0.000 0.766 308 E CB 2.215 31.872 29.700 -0.071 0.000 1.196 308 E HN 0.042 nan 8.360 nan 0.000 0.416 309 P HA 0.281 nan 4.420 nan 0.000 0.281 309 P C -2.490 174.683 177.300 -0.212 0.000 1.249 309 P CA -1.405 61.509 63.100 -0.310 0.000 0.810 309 P CB 0.597 32.037 31.700 -0.432 0.000 1.008 310 P HA 0.202 nan 4.420 nan 0.000 0.275 310 P C -0.396 176.776 177.300 -0.213 0.000 1.228 310 P CA -0.080 62.792 63.100 -0.380 0.000 0.786 310 P CB 0.295 31.888 31.700 -0.178 0.000 0.927 311 F N 0.918 120.784 119.950 -0.140 0.000 2.444 311 F HA 0.224 4.748 4.527 -0.007 0.000 0.331 311 F C 0.988 176.900 175.800 0.186 0.000 1.167 311 F CA -0.235 57.668 58.000 -0.162 0.000 1.262 311 F CB -0.359 38.274 39.000 -0.611 0.000 1.196 311 F HN 0.247 nan 8.300 nan 0.000 0.583 312 Y N 0.933 121.321 120.300 0.148 0.000 2.457 312 Y HA 0.630 5.176 4.550 -0.007 0.000 0.333 312 Y C -0.090 175.899 175.900 0.148 0.000 1.119 312 Y CA -1.201 56.962 58.100 0.104 0.000 1.143 312 Y CB 1.933 40.419 38.460 0.043 0.000 1.230 312 Y HN 0.201 nan 8.280 nan 0.000 0.469 313 I N 4.001 124.721 120.570 0.250 0.000 2.439 313 I HA 0.254 4.419 4.170 -0.008 0.000 0.285 313 I C -1.243 174.914 176.117 0.066 0.000 1.021 313 I CA -0.682 60.714 61.300 0.159 0.000 1.091 313 I CB 1.570 39.632 38.000 0.102 0.000 1.242 313 I HN 0.350 nan 8.210 nan 0.000 0.439 314 I N 6.002 126.591 120.570 0.031 0.000 2.339 314 I HA 0.394 4.560 4.170 -0.008 0.000 0.290 314 I C 0.506 176.602 176.117 -0.035 0.000 0.994 314 I CA 0.008 61.293 61.300 -0.025 0.000 1.191 314 I CB 1.690 39.617 38.000 -0.122 0.000 1.343 314 I HN 0.575 nan 8.210 nan 0.000 0.458 315 T N 1.602 116.150 114.554 -0.009 0.000 2.916 315 T HA 0.606 4.952 4.350 -0.008 0.000 0.292 315 T C -0.388 174.344 174.700 0.053 0.000 1.064 315 T CA -1.102 60.994 62.100 -0.007 0.000 1.011 315 T CB 1.417 70.255 68.868 -0.049 0.000 1.152 315 T HN 0.600 nan 8.240 nan 0.000 0.510 316 E N 0.803 121.035 120.200 0.053 0.000 2.413 316 E HA 0.175 4.520 4.350 -0.008 0.000 0.263 316 E C -1.065 175.605 176.600 0.117 0.000 1.015 316 E CA -0.747 55.710 56.400 0.095 0.000 0.916 316 E CB 0.253 29.985 29.700 0.054 0.000 0.947 316 E HN 0.520 nan 8.360 nan 0.000 0.440 317 F N 3.870 123.825 119.950 0.007 0.000 2.438 317 F HA 0.198 4.721 4.527 -0.008 0.000 0.356 317 F C -0.298 175.483 175.800 -0.031 0.000 1.099 317 F CA -0.716 57.280 58.000 -0.007 0.000 1.185 317 F CB 0.851 39.856 39.000 0.009 0.000 1.115 317 F HN 0.415 nan 8.300 nan 0.000 0.526 318 M N 6.634 125.844 119.600 -0.650 0.000 2.055 318 M HA 0.118 4.594 4.480 -0.008 0.000 0.346 318 M C 1.349 177.180 176.300 -0.781 0.000 1.074 318 M CA -0.278 54.721 55.300 -0.501 0.000 1.009 318 M CB 0.619 33.029 32.600 -0.316 0.000 1.423 318 M HN 0.781 nan 8.290 nan 0.000 0.410 319 T N -0.278 113.937 114.554 -0.565 0.000 2.802 319 T HA -0.202 4.143 4.350 -0.008 0.000 0.269 319 T C 0.959 175.362 174.700 -0.495 0.000 1.062 319 T CA 1.655 63.464 62.100 -0.486 0.000 1.133 319 T CB -0.353 68.259 68.868 -0.427 0.000 0.852 319 T HN 0.552 nan 8.240 nan 0.000 0.485 320 Y N 2.187 122.374 120.300 -0.188 0.000 2.571 320 Y HA 0.507 5.051 4.550 -0.009 0.000 0.275 320 Y C 1.793 177.620 175.900 -0.122 0.000 1.179 320 Y CA -0.734 57.293 58.100 -0.122 0.000 1.242 320 Y CB -0.195 38.157 38.460 -0.180 0.000 1.126 320 Y HN 0.608 nan 8.280 nan 0.000 0.524 321 G N 1.521 110.268 108.800 -0.088 0.000 2.697 321 G HA2 -0.361 3.595 3.960 -0.008 0.000 0.240 321 G HA3 -0.361 3.595 3.960 -0.008 0.000 0.240 321 G C -0.141 174.727 174.900 -0.054 0.000 1.346 321 G CA -0.296 44.757 45.100 -0.078 0.000 0.887 321 G HN 0.654 nan 8.290 nan 0.000 0.569 322 N N -0.465 118.223 118.700 -0.021 0.000 2.508 322 N HA 0.384 5.120 4.740 -0.008 0.000 0.264 322 N C 1.355 176.894 175.510 0.049 0.000 1.216 322 N CA 0.133 53.179 53.050 -0.006 0.000 0.943 322 N CB 1.045 39.530 38.487 -0.004 0.000 1.113 322 N HN 0.966 nan 8.380 nan 0.000 0.447 323 L N 1.901 123.144 121.223 0.034 0.000 2.042 323 L HA -0.067 4.268 4.340 -0.008 0.000 0.210 323 L C 1.839 178.792 176.870 0.138 0.000 1.076 323 L CA 1.404 56.296 54.840 0.086 0.000 0.749 323 L CB -1.031 41.044 42.059 0.027 0.000 0.893 323 L HN 0.823 nan 8.230 nan 0.000 0.432 324 L N -0.228 121.054 121.223 0.098 0.000 1.978 324 L HA -0.291 4.044 4.340 -0.008 0.000 0.218 324 L C 2.140 179.079 176.870 0.115 0.000 1.075 324 L CA 2.312 57.217 54.840 0.109 0.000 0.767 324 L CB -1.084 41.037 42.059 0.103 0.000 0.890 324 L HN 0.370 nan 8.230 nan 0.000 0.434 325 D N -1.955 118.511 120.400 0.110 0.000 2.144 325 D HA -0.232 4.404 4.640 -0.008 0.000 0.200 325 D C 2.019 178.396 176.300 0.128 0.000 0.978 325 D CA 1.419 55.481 54.000 0.104 0.000 0.833 325 D CB -0.307 40.547 40.800 0.088 0.000 0.961 325 D HN 0.497 nan 8.370 nan 0.000 0.470 326 Y N 1.583 121.905 120.300 0.036 0.000 2.128 326 Y HA -0.169 4.375 4.550 -0.010 0.000 0.284 326 Y C 2.179 178.106 175.900 0.045 0.000 1.154 326 Y CA 1.359 59.478 58.100 0.032 0.000 1.149 326 Y CB -0.453 38.021 38.460 0.022 0.000 0.976 326 Y HN -0.098 nan 8.280 nan 0.000 0.505 327 L N -0.346 120.912 121.223 0.059 0.000 2.201 327 L HA -0.152 4.183 4.340 -0.008 0.000 0.212 327 L C 2.473 179.381 176.870 0.063 0.000 1.105 327 L CA 1.079 55.936 54.840 0.029 0.000 0.775 327 L CB -0.391 41.706 42.059 0.065 0.000 0.913 327 L HN 0.152 nan 8.230 nan 0.000 0.440 328 R N 0.105 120.632 120.500 0.044 0.000 2.119 328 R HA -0.086 4.249 4.340 -0.008 0.000 0.222 328 R C 1.346 177.636 176.300 -0.017 0.000 1.088 328 R CA 1.013 57.134 56.100 0.035 0.000 0.984 328 R CB 0.049 30.380 30.300 0.051 0.000 0.884 328 R HN 0.458 nan 8.270 nan 0.000 0.447 329 E N -0.184 119.986 120.200 -0.050 0.000 2.498 329 E HA 0.035 4.380 4.350 -0.008 0.000 0.203 329 E C 0.625 177.141 176.600 -0.140 0.000 1.013 329 E CA -0.260 56.099 56.400 -0.068 0.000 0.927 329 E CB 0.400 30.085 29.700 -0.026 0.000 1.012 329 E HN 0.301 nan 8.360 nan 0.000 0.482 330 C N 0.688 119.848 119.300 -0.235 0.000 2.705 330 C HA 0.258 4.713 4.460 -0.008 0.000 0.348 330 C C 0.672 175.550 174.990 -0.188 0.000 1.386 330 C CA -1.065 57.760 59.018 -0.322 0.000 2.361 330 C CB 0.181 27.621 27.740 -0.499 0.000 2.486 330 C HN 0.219 nan 8.230 nan 0.000 0.728 331 N N 0.719 119.326 118.700 -0.154 0.000 2.527 331 N HA 0.231 4.966 4.740 -0.008 0.000 0.236 331 N C 0.924 176.379 175.510 -0.092 0.000 0.999 331 N CA -0.230 52.758 53.050 -0.103 0.000 0.935 331 N CB 0.433 38.886 38.487 -0.057 0.000 1.132 331 N HN 0.676 nan 8.380 nan 0.000 0.511 332 R N 1.397 121.803 120.500 -0.157 0.000 2.303 332 R HA -0.090 4.245 4.340 -0.008 0.000 0.225 332 R C 1.060 177.320 176.300 -0.066 0.000 1.114 332 R CA 0.903 56.899 56.100 -0.173 0.000 1.007 332 R CB 0.265 30.310 30.300 -0.425 0.000 0.861 332 R HN 0.604 nan 8.270 nan 0.000 0.471 333 Q N 0.309 120.078 119.800 -0.052 0.000 2.137 333 Q HA -0.114 4.221 4.340 -0.008 0.000 0.198 333 Q C 1.775 177.783 176.000 0.015 0.000 0.960 333 Q CA 1.135 56.927 55.803 -0.018 0.000 0.847 333 Q CB 0.044 28.769 28.738 -0.020 0.000 0.915 333 Q HN 0.500 nan 8.270 nan 0.000 0.448 334 E N 0.490 120.704 120.200 0.023 0.000 2.021 334 E HA -0.048 4.298 4.350 -0.008 0.000 0.189 334 E C 0.140 176.776 176.600 0.060 0.000 0.980 334 E CA 0.471 56.915 56.400 0.074 0.000 0.803 334 E CB 0.506 30.264 29.700 0.097 0.000 0.766 334 E HN -0.001 nan 8.360 nan 0.000 0.449 335 V N 4.558 124.487 119.914 0.026 0.000 2.149 335 V HA 0.016 4.132 4.120 -0.008 0.000 0.245 335 V C -0.065 176.082 176.094 0.088 0.000 1.349 335 V CA -0.400 61.892 62.300 -0.015 0.000 1.289 335 V CB -1.108 30.733 31.823 0.030 0.000 1.401 335 V HN 0.305 nan 8.190 nan 0.000 0.501 336 N N 3.338 122.069 118.700 0.052 0.000 2.418 336 N HA 0.400 5.135 4.740 -0.008 0.000 0.283 336 N C 1.383 176.944 175.510 0.085 0.000 1.267 336 N CA -0.075 53.027 53.050 0.087 0.000 0.975 336 N CB 0.706 39.229 38.487 0.060 0.000 1.167 336 N HN 0.192 nan 8.380 nan 0.000 0.581 337 A N -0.203 122.669 122.820 0.087 0.000 1.892 337 A HA -0.152 4.163 4.320 -0.008 0.000 0.218 337 A C 2.176 179.823 177.584 0.106 0.000 1.188 337 A CA 2.220 54.304 52.037 0.078 0.000 0.631 337 A CB -1.225 17.817 19.000 0.070 0.000 0.822 337 A HN 0.530 nan 8.150 nan 0.000 0.447 338 V N -0.273 119.713 119.914 0.121 0.000 2.407 338 V HA -0.195 3.921 4.120 -0.008 0.000 0.248 338 V C 2.383 178.647 176.094 0.283 0.000 1.055 338 V CA 2.382 64.806 62.300 0.206 0.000 1.049 338 V CB -0.363 31.545 31.823 0.142 0.000 0.662 338 V HN 0.340 nan 8.190 nan 0.000 0.455 339 V N 0.138 120.143 119.914 0.152 0.000 2.307 339 V HA -0.216 3.900 4.120 -0.008 0.000 0.245 339 V C 2.404 178.530 176.094 0.053 0.000 1.045 339 V CA 2.228 64.590 62.300 0.103 0.000 1.024 339 V CB -0.585 31.170 31.823 -0.114 0.000 0.651 339 V HN 0.514 nan 8.190 nan 0.000 0.449 340 L N -0.760 120.458 121.223 -0.009 0.000 2.129 340 L HA -0.220 4.115 4.340 -0.008 0.000 0.212 340 L C 2.458 179.301 176.870 -0.045 0.000 1.087 340 L CA 1.162 55.952 54.840 -0.085 0.000 0.757 340 L CB -0.644 41.331 42.059 -0.141 0.000 0.896 340 L HN 0.326 nan 8.230 nan 0.000 0.434 341 L N -1.216 120.054 121.223 0.079 0.000 2.109 341 L HA -0.206 4.130 4.340 -0.008 0.000 0.207 341 L C 2.411 179.253 176.870 -0.047 0.000 1.086 341 L CA 1.535 56.470 54.840 0.158 0.000 0.760 341 L CB -0.720 41.561 42.059 0.371 0.000 0.910 341 L HN 0.173 nan 8.230 nan 0.000 0.437 342 Y N -0.196 119.903 120.300 -0.335 0.000 2.145 342 Y HA -0.258 4.288 4.550 -0.006 0.000 0.286 342 Y C 2.377 178.022 175.900 -0.425 0.000 1.145 342 Y CA 1.846 59.481 58.100 -0.775 0.000 1.148 342 Y CB -0.404 37.768 38.460 -0.480 0.000 0.981 342 Y HN 0.178 nan 8.280 nan 0.000 0.507 343 M N -0.301 119.083 119.600 -0.359 0.000 2.117 343 M HA -0.180 4.296 4.480 -0.008 0.000 0.262 343 M C 2.438 178.521 176.300 -0.362 0.000 1.065 343 M CA 1.813 56.875 55.300 -0.396 0.000 1.114 343 M CB -0.699 31.757 32.600 -0.240 0.000 1.361 343 M HN 0.363 nan 8.290 nan 0.000 0.408 344 A N 0.046 122.637 122.820 -0.381 0.000 1.930 344 A HA -0.114 4.201 4.320 -0.008 0.000 0.217 344 A C 2.213 179.480 177.584 -0.529 0.000 1.175 344 A CA 2.035 53.742 52.037 -0.549 0.000 0.627 344 A CB -1.040 17.376 19.000 -0.972 0.000 0.815 344 A HN 0.460 nan 8.150 nan 0.000 0.443 345 T N 0.215 114.533 114.554 -0.393 0.000 2.746 345 T HA -0.172 4.173 4.350 -0.008 0.000 0.267 345 T C 2.058 176.687 174.700 -0.120 0.000 1.039 345 T CA 1.737 63.772 62.100 -0.108 0.000 1.142 345 T CB -0.269 68.575 68.868 -0.041 0.000 0.866 345 T HN 0.641 nan 8.240 nan 0.000 0.444 346 Q N 0.147 119.786 119.800 -0.270 0.000 2.084 346 Q HA -0.045 4.290 4.340 -0.008 0.000 0.202 346 Q C 2.370 178.228 176.000 -0.238 0.000 0.978 346 Q CA 1.019 56.666 55.803 -0.261 0.000 0.844 346 Q CB -0.253 28.253 28.738 -0.386 0.000 0.898 346 Q HN 0.397 nan 8.270 nan 0.000 0.426 347 I N 1.195 121.636 120.570 -0.216 0.000 2.179 347 I HA -0.246 3.919 4.170 -0.008 0.000 0.242 347 I C 2.588 178.576 176.117 -0.215 0.000 1.088 347 I CA 1.792 63.002 61.300 -0.150 0.000 1.357 347 I CB -1.538 36.459 38.000 -0.005 0.000 1.051 347 I HN 0.242 nan 8.210 nan 0.000 0.409 348 S N -0.392 115.190 115.700 -0.197 0.000 2.423 348 S HA -0.152 4.314 4.470 -0.008 0.000 0.231 348 S C 2.188 176.531 174.600 -0.428 0.000 1.014 348 S CA 1.383 59.393 58.200 -0.315 0.000 0.965 348 S CB -0.609 62.547 63.200 -0.073 0.000 0.785 348 S HN 0.416 nan 8.310 nan 0.000 0.495 349 S N 1.953 117.330 115.700 -0.540 0.000 2.368 349 S HA 0.070 4.536 4.470 -0.008 0.000 0.224 349 S C 2.148 176.398 174.600 -0.583 0.000 1.029 349 S CA 1.075 58.844 58.200 -0.719 0.000 0.988 349 S CB -0.898 62.014 63.200 -0.480 0.000 0.838 349 S HN 0.759 nan 8.310 nan 0.000 0.462 350 A N 2.142 124.624 122.820 -0.564 0.000 1.865 350 A HA -0.058 4.257 4.320 -0.008 0.000 0.217 350 A C 2.262 179.497 177.584 -0.580 0.000 1.191 350 A CA 1.851 53.470 52.037 -0.697 0.000 0.623 350 A CB -0.667 18.067 19.000 -0.443 0.000 0.826 350 A HN 0.551 nan 8.150 nan 0.000 0.444 351 M N -0.554 118.683 119.600 -0.605 0.000 2.213 351 M HA -0.102 4.373 4.480 -0.008 0.000 0.263 351 M C 1.948 177.888 176.300 -0.599 0.000 1.062 351 M CA 1.567 56.360 55.300 -0.846 0.000 1.105 351 M CB -1.417 30.131 32.600 -1.754 0.000 1.385 351 M HN 0.707 nan 8.290 nan 0.000 0.417 352 E N -0.587 119.387 120.200 -0.378 0.000 2.110 352 E HA -0.242 4.104 4.350 -0.008 0.000 0.193 352 E C 2.042 178.585 176.600 -0.096 0.000 0.988 352 E CA 1.079 57.415 56.400 -0.106 0.000 0.804 352 E CB -0.145 29.519 29.700 -0.061 0.000 0.745 352 E HN 0.511 nan 8.360 nan 0.000 0.458 353 Y N 1.136 121.240 120.300 -0.326 0.000 2.133 353 Y HA -0.180 4.365 4.550 -0.009 0.000 0.287 353 Y C 2.004 177.763 175.900 -0.235 0.000 1.134 353 Y CA 1.705 59.635 58.100 -0.284 0.000 1.133 353 Y CB -0.228 37.939 38.460 -0.489 0.000 0.987 353 Y HN 0.001 nan 8.280 nan 0.000 0.502 354 L N 0.259 121.382 121.223 -0.167 0.000 2.042 354 L HA -0.248 4.087 4.340 -0.008 0.000 0.210 354 L C 2.534 179.369 176.870 -0.059 0.000 1.076 354 L CA 1.983 56.736 54.840 -0.146 0.000 0.749 354 L CB -0.726 41.269 42.059 -0.106 0.000 0.893 354 L HN 0.368 nan 8.230 nan 0.000 0.432 355 E N 0.906 121.087 120.200 -0.032 0.000 2.038 355 E HA -0.310 4.036 4.350 -0.008 0.000 0.195 355 E C 2.259 178.853 176.600 -0.010 0.000 1.000 355 E CA 1.647 58.086 56.400 0.065 0.000 0.803 355 E CB 0.001 29.798 29.700 0.162 0.000 0.750 355 E HN 0.298 nan 8.360 nan 0.000 0.448 356 K N 0.117 120.463 120.400 -0.090 0.000 2.152 356 K HA -0.152 4.164 4.320 -0.008 0.000 0.206 356 K C 1.567 178.073 176.600 -0.157 0.000 1.048 356 K CA 1.256 57.468 56.287 -0.124 0.000 0.933 356 K CB 0.153 32.545 32.500 -0.180 0.000 0.721 356 K HN -0.059 nan 8.250 nan 0.000 0.447 357 K N 0.749 121.013 120.400 -0.226 0.000 2.444 357 K HA 0.029 4.344 4.320 -0.008 0.000 0.193 357 K C -0.167 176.426 176.600 -0.012 0.000 1.024 357 K CA 0.396 56.584 56.287 -0.165 0.000 1.077 357 K CB -0.344 31.998 32.500 -0.263 0.000 0.833 357 K HN 0.363 nan 8.250 nan 0.000 0.517 358 N N 0.214 118.921 118.700 0.012 0.000 2.735 358 N HA -0.236 4.499 4.740 -0.008 0.000 0.248 358 N C -0.899 174.660 175.510 0.082 0.000 1.083 358 N CA 0.086 53.163 53.050 0.045 0.000 0.703 358 N CB -1.450 37.050 38.487 0.020 0.000 1.005 358 N HN 0.152 nan 8.380 nan 0.000 0.550 359 F N 1.450 121.378 119.950 -0.038 0.000 2.385 359 F HA 0.485 5.006 4.527 -0.010 0.000 0.360 359 F C 0.253 176.069 175.800 0.027 0.000 1.122 359 F CA -0.886 57.102 58.000 -0.020 0.000 1.090 359 F CB 0.626 39.589 39.000 -0.062 0.000 1.150 359 F HN -0.080 nan 8.300 nan 0.000 0.472 360 I N 6.795 127.314 120.570 -0.086 0.000 2.371 360 I HA 0.044 4.209 4.170 -0.008 0.000 0.290 360 I C 1.257 177.476 176.117 0.171 0.000 1.028 360 I CA -0.175 61.176 61.300 0.084 0.000 1.345 360 I CB 0.886 38.899 38.000 0.021 0.000 1.407 360 I HN 0.731 nan 8.210 nan 0.000 0.501 361 H N 7.067 126.292 119.070 0.258 0.000 2.284 361 H HA -0.036 4.514 4.556 -0.011 0.000 0.304 361 H C 1.706 177.116 175.328 0.136 0.000 1.069 361 H CA 2.017 58.236 56.048 0.284 0.000 1.327 361 H CB 0.349 30.248 29.762 0.228 0.000 1.387 361 H HN 0.695 nan 8.280 nan 0.000 0.498 362 R N -0.871 119.850 120.500 0.369 0.000 3.603 362 R HA -0.136 4.199 4.340 -0.008 0.000 0.479 362 R C -0.647 175.769 176.300 0.193 0.000 0.745 362 R CA 1.422 57.606 56.100 0.139 0.000 1.476 362 R CB -1.186 29.019 30.300 -0.158 0.000 2.147 362 R HN 0.376 nan 8.270 nan 0.000 0.447 363 D N 0.357 121.014 120.400 0.429 0.000 2.740 363 D HA 0.126 4.761 4.640 -0.008 0.000 0.301 363 D C -0.648 175.631 176.300 -0.035 0.000 1.408 363 D CA -0.334 53.806 54.000 0.233 0.000 0.808 363 D CB 0.394 41.358 40.800 0.274 0.000 1.128 363 D HN 0.029 nan 8.370 nan 0.000 0.465 364 L N 1.839 122.913 121.223 -0.248 0.000 2.462 364 L HA 0.434 4.769 4.340 -0.008 0.000 0.272 364 L C -0.147 176.686 176.870 -0.063 0.000 1.166 364 L CA 0.329 54.952 54.840 -0.362 0.000 0.880 364 L CB 0.109 42.080 42.059 -0.147 0.000 1.142 364 L HN 0.175 nan 8.230 nan 0.000 0.473 365 A N 3.793 126.555 122.820 -0.097 0.000 2.549 365 A HA 0.638 4.953 4.320 -0.008 0.000 0.291 365 A C 0.428 178.000 177.584 -0.021 0.000 1.034 365 A CA -0.169 51.820 52.037 -0.081 0.000 0.655 365 A CB -0.095 18.521 19.000 -0.639 0.000 1.299 365 A HN 1.091 nan 8.150 nan 0.000 0.427 366 A N 0.485 123.356 122.820 0.086 0.000 1.978 366 A HA -0.148 4.168 4.320 -0.008 0.000 0.220 366 A C 1.894 179.484 177.584 0.010 0.000 1.170 366 A CA 2.086 54.162 52.037 0.065 0.000 0.636 366 A CB -0.671 18.408 19.000 0.131 0.000 0.810 366 A HN 1.119 nan 8.150 nan 0.000 0.448 367 R N -0.961 119.514 120.500 -0.041 0.000 2.193 367 R HA -0.005 4.330 4.340 -0.008 0.000 0.229 367 R C 0.371 176.645 176.300 -0.042 0.000 1.110 367 R CA 1.420 57.488 56.100 -0.054 0.000 0.988 367 R CB -0.400 29.832 30.300 -0.113 0.000 0.871 367 R HN 0.299 nan 8.270 nan 0.000 0.458 368 N N 0.149 118.825 118.700 -0.040 0.000 2.321 368 N HA 0.140 4.875 4.740 -0.008 0.000 0.242 368 N C -1.199 174.322 175.510 0.018 0.000 1.141 368 N CA -0.117 52.937 53.050 0.008 0.000 0.864 368 N CB 0.730 39.254 38.487 0.063 0.000 1.100 368 N HN 0.139 nan 8.380 nan 0.000 0.510 369 C N 1.240 120.534 119.300 -0.011 0.000 2.369 369 C HA 0.591 5.046 4.460 -0.008 0.000 0.322 369 C C 0.145 175.107 174.990 -0.046 0.000 1.258 369 C CA -0.870 58.132 59.018 -0.027 0.000 1.487 369 C CB 0.610 28.329 27.740 -0.035 0.000 2.165 369 C HN 0.186 nan 8.230 nan 0.000 0.483 370 L N 3.164 124.345 121.223 -0.069 0.000 2.333 370 L HA 0.823 5.159 4.340 -0.008 0.000 0.269 370 L C -0.542 176.247 176.870 -0.135 0.000 1.010 370 L CA -0.739 54.040 54.840 -0.101 0.000 0.818 370 L CB 1.513 43.502 42.059 -0.116 0.000 1.306 370 L HN 0.287 nan 8.230 nan 0.000 0.430 371 V N 0.483 120.297 119.914 -0.167 0.000 2.581 371 V HA 0.745 4.860 4.120 -0.008 0.000 0.303 371 V C 0.472 176.510 176.094 -0.094 0.000 1.041 371 V CA -0.332 61.844 62.300 -0.208 0.000 0.907 371 V CB 1.533 33.052 31.823 -0.506 0.000 0.994 371 V HN 0.934 nan 8.190 nan 0.000 0.442 372 G N 2.097 110.872 108.800 -0.041 0.000 2.971 372 G HA2 0.586 4.541 3.960 -0.008 0.000 0.235 372 G HA3 0.586 4.541 3.960 -0.008 0.000 0.235 372 G C -0.748 174.276 174.900 0.207 0.000 1.351 372 G CA -0.470 44.639 45.100 0.015 0.000 1.039 372 G HN 0.613 nan 8.290 nan 0.000 0.563 373 E N 0.070 120.352 120.200 0.138 0.000 2.374 373 E HA 0.216 4.562 4.350 -0.008 0.000 0.260 373 E C 0.157 176.813 176.600 0.092 0.000 1.101 373 E CA -0.069 56.460 56.400 0.214 0.000 0.907 373 E CB 0.281 30.048 29.700 0.113 0.000 1.014 373 E HN 0.415 nan 8.360 nan 0.000 0.427 374 N N 3.479 122.181 118.700 0.003 0.000 2.740 374 N HA -0.232 4.503 4.740 -0.008 0.000 0.248 374 N C -0.876 174.667 175.510 0.054 0.000 1.062 374 N CA 1.119 54.132 53.050 -0.062 0.000 0.704 374 N CB -1.394 37.120 38.487 0.045 0.000 0.968 374 N HN 0.642 nan 8.380 nan 0.000 0.547 375 H N -2.972 116.170 119.070 0.120 0.000 2.820 375 H HA -0.194 4.357 4.556 -0.008 0.000 0.295 375 H C 0.757 176.089 175.328 0.007 0.000 1.187 375 H CA 0.918 57.020 56.048 0.089 0.000 1.144 375 H CB -1.348 28.564 29.762 0.251 0.000 1.354 375 H HN 0.472 nan 8.280 nan 0.000 0.395 376 L N 0.942 122.206 121.223 0.069 0.000 2.426 376 L HA 0.359 4.694 4.340 -0.008 0.000 0.271 376 L C 0.061 176.852 176.870 -0.133 0.000 1.169 376 L CA 0.080 54.896 54.840 -0.041 0.000 0.836 376 L CB 1.121 43.178 42.059 -0.004 0.000 1.112 376 L HN 0.005 nan 8.230 nan 0.000 0.465 377 V N 5.685 125.477 119.914 -0.204 0.000 2.638 377 V HA 0.504 4.619 4.120 -0.008 0.000 0.306 377 V C -0.356 175.643 176.094 -0.159 0.000 1.052 377 V CA -0.908 61.278 62.300 -0.191 0.000 0.885 377 V CB 2.178 33.863 31.823 -0.230 0.000 0.999 377 V HN 0.759 nan 8.190 nan 0.000 0.424 378 K N 2.912 123.241 120.400 -0.119 0.000 2.371 378 K HA 0.702 5.017 4.320 -0.008 0.000 0.251 378 K C -1.243 175.324 176.600 -0.055 0.000 0.934 378 K CA -0.868 55.365 56.287 -0.090 0.000 0.798 378 K CB 2.907 35.365 32.500 -0.070 0.000 1.204 378 K HN 0.402 nan 8.250 nan 0.000 0.427 379 V N 2.328 122.217 119.914 -0.041 0.000 2.530 379 V HA 0.367 4.482 4.120 -0.008 0.000 0.282 379 V C 0.129 176.332 176.094 0.182 0.000 1.048 379 V CA -0.164 62.165 62.300 0.048 0.000 0.997 379 V CB 0.972 32.807 31.823 0.020 0.000 0.987 379 V HN 0.935 nan 8.190 nan 0.000 0.477 380 A N 3.130 126.072 122.820 0.203 0.000 2.387 380 A HA 0.693 5.008 4.320 -0.008 0.000 0.298 380 A C 0.209 177.838 177.584 0.075 0.000 1.165 380 A CA -0.490 51.626 52.037 0.132 0.000 0.814 380 A CB 0.737 19.741 19.000 0.006 0.000 1.357 380 A HN 0.841 nan 8.150 nan 0.000 0.443 381 D N -0.613 119.626 120.400 -0.268 0.000 2.751 381 D HA -0.173 4.463 4.640 -0.008 0.000 0.233 381 D C -0.351 175.618 176.300 -0.553 0.000 1.149 381 D CA 1.514 55.275 54.000 -0.398 0.000 0.682 381 D CB -1.643 39.059 40.800 -0.164 0.000 1.068 381 D HN 0.535 nan 8.370 nan 0.000 0.429 382 F N -1.292 118.339 119.950 -0.531 0.000 2.504 382 F HA 0.457 4.980 4.527 -0.007 0.000 0.369 382 F C 1.655 177.332 175.800 -0.204 0.000 1.082 382 F CA -0.282 57.205 58.000 -0.855 0.000 1.216 382 F CB 0.662 39.325 39.000 -0.561 0.000 1.108 382 F HN 0.023 nan 8.300 nan 0.000 0.554 383 G N 3.177 111.958 108.800 -0.032 0.000 2.155 383 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.257 383 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.257 383 G C 0.816 175.590 174.900 -0.211 0.000 0.983 383 G CA 0.357 45.441 45.100 -0.027 0.000 0.676 383 G HN 0.812 nan 8.290 nan 0.000 0.528 384 L N 1.153 122.152 121.223 -0.374 0.000 2.081 384 L HA -0.186 4.149 4.340 -0.008 0.000 0.212 384 L C 3.133 179.667 176.870 -0.560 0.000 1.080 384 L CA 2.655 57.168 54.840 -0.544 0.000 0.754 384 L CB -0.505 41.059 42.059 -0.825 0.000 0.893 384 L HN 0.672 nan 8.230 nan 0.000 0.433 385 S N -0.582 114.848 115.700 -0.451 0.000 2.440 385 S HA -0.227 4.238 4.470 -0.008 0.000 0.240 385 S C 1.762 176.304 174.600 -0.097 0.000 1.014 385 S CA 0.910 59.019 58.200 -0.152 0.000 0.980 385 S CB -0.475 62.695 63.200 -0.049 0.000 0.775 385 S HN 0.503 nan 8.310 nan 0.000 0.499 386 R N 0.349 120.762 120.500 -0.146 0.000 2.310 386 R HA 0.338 4.673 4.340 -0.008 0.000 0.202 386 R C 0.838 177.104 176.300 -0.057 0.000 0.933 386 R CA 0.186 56.224 56.100 -0.104 0.000 1.054 386 R CB -0.195 30.017 30.300 -0.146 0.000 0.985 386 R HN 0.445 nan 8.270 nan 0.000 0.489 387 L N 0.417 121.613 121.223 -0.046 0.000 2.741 387 L HA 0.327 4.662 4.340 -0.008 0.000 0.237 387 L C 0.036 177.047 176.870 0.236 0.000 1.178 387 L CA 0.191 55.083 54.840 0.088 0.000 0.973 387 L CB 0.170 42.256 42.059 0.045 0.000 1.255 387 L HN 0.053 nan 8.230 nan 0.000 0.498 388 M N -0.744 118.936 119.600 0.134 0.000 2.371 388 M HA 0.235 4.711 4.480 -0.008 0.000 0.287 388 M C 0.214 176.553 176.300 0.064 0.000 1.149 388 M CA -0.162 55.215 55.300 0.129 0.000 0.929 388 M CB 2.422 35.117 32.600 0.159 0.000 1.683 388 M HN -0.049 nan 8.290 nan 0.000 0.470 389 T N -3.499 111.081 114.554 0.043 0.000 3.016 389 T HA 0.174 4.519 4.350 -0.008 0.000 0.271 389 T C 1.371 176.055 174.700 -0.027 0.000 0.968 389 T CA 0.499 62.596 62.100 -0.006 0.000 0.891 389 T CB 0.144 69.025 68.868 0.022 0.000 1.149 389 T HN 0.852 nan 8.240 nan 0.000 0.524 390 G N 1.209 110.005 108.800 -0.006 0.000 2.535 390 G HA2 -0.067 3.888 3.960 -0.008 0.000 0.218 390 G HA3 -0.067 3.888 3.960 -0.008 0.000 0.218 390 G C 0.832 175.718 174.900 -0.024 0.000 1.122 390 G CA 0.834 45.930 45.100 -0.006 0.000 0.769 390 G HN 0.542 nan 8.290 nan 0.000 0.549 391 D N -1.283 119.082 120.400 -0.058 0.000 2.623 391 D HA 0.176 4.812 4.640 -0.008 0.000 0.252 391 D C 1.923 178.135 176.300 -0.147 0.000 1.294 391 D CA -0.053 53.899 54.000 -0.080 0.000 0.824 391 D CB 0.081 40.832 40.800 -0.082 0.000 1.070 391 D HN 0.005 nan 8.370 nan 0.000 0.487 392 T N -0.533 113.868 114.554 -0.255 0.000 2.904 392 T HA -0.034 4.312 4.350 -0.008 0.000 0.267 392 T C 0.131 174.490 174.700 -0.569 0.000 1.059 392 T CA 1.013 62.824 62.100 -0.482 0.000 1.137 392 T CB 0.022 68.428 68.868 -0.769 0.000 0.879 392 T HN 0.126 nan 8.240 nan 0.000 0.467 393 Y N 0.460 120.754 120.300 -0.010 0.000 2.457 393 Y HA 0.632 5.179 4.550 -0.005 0.000 0.333 393 Y C 0.403 176.296 175.900 -0.012 0.000 1.119 393 Y CA -1.288 56.808 58.100 -0.007 0.000 1.143 393 Y CB 1.628 40.089 38.460 0.002 0.000 1.230 393 Y HN -0.225 nan 8.280 nan 0.000 0.469 394 T N -0.044 114.607 114.554 0.162 0.000 2.956 394 T HA 0.609 4.954 4.350 -0.008 0.000 0.312 394 T C 0.165 174.928 174.700 0.104 0.000 1.151 394 T CA -0.024 62.135 62.100 0.098 0.000 1.024 394 T CB 1.128 70.025 68.868 0.048 0.000 1.140 394 T HN 0.774 nan 8.240 nan 0.000 0.473 395 A N 2.841 125.717 122.820 0.094 0.000 2.030 395 A HA 0.174 4.489 4.320 -0.008 0.000 0.215 395 A C 1.108 178.741 177.584 0.082 0.000 1.164 395 A CA 0.400 52.479 52.037 0.070 0.000 0.697 395 A CB -0.611 18.418 19.000 0.047 0.000 0.827 395 A HN 0.900 nan 8.150 nan 0.000 0.457 396 H N 0.204 119.281 119.070 0.012 0.000 2.929 396 H HA 0.229 4.800 4.556 0.026 0.000 0.358 396 H C 1.580 176.916 175.328 0.014 0.000 1.111 396 H CA 0.398 56.452 56.048 0.009 0.000 1.409 396 H CB 0.678 30.442 29.762 0.004 0.000 1.373 396 H HN 0.313 nan 8.280 nan 0.000 0.610 397 A N 4.251 126.921 122.820 -0.250 0.000 2.459 397 A HA -0.353 3.962 4.320 -0.008 0.000 0.260 397 A C 1.914 179.565 177.584 0.112 0.000 2.445 397 A CA 3.251 55.261 52.037 -0.045 0.000 1.030 397 A CB -1.597 17.380 19.000 -0.039 0.000 0.575 397 A HN 0.893 nan 8.150 nan 0.000 0.466 398 G N -2.782 106.140 108.800 0.203 0.000 2.495 398 G HA2 0.626 4.581 3.960 -0.008 0.000 0.219 398 G HA3 0.626 4.581 3.960 -0.008 0.000 0.219 398 G C 0.217 175.201 174.900 0.140 0.000 1.875 398 G CA 1.022 46.217 45.100 0.159 0.000 0.757 398 G HN 1.971 nan 8.290 nan 0.000 0.682 399 A N -1.253 121.645 122.820 0.131 0.000 2.599 399 A HA 0.696 5.011 4.320 -0.008 0.000 0.290 399 A C -1.314 176.085 177.584 -0.308 0.000 1.101 399 A CA -0.494 51.452 52.037 -0.152 0.000 0.674 399 A CB 1.288 20.080 19.000 -0.348 0.000 1.277 399 A HN 0.398 nan 8.150 nan 0.000 0.419 400 K N 0.569 120.634 120.400 -0.557 0.000 2.185 400 K HA 0.716 5.032 4.320 -0.008 0.000 0.269 400 K C -1.796 174.488 176.600 -0.527 0.000 0.987 400 K CA -0.198 55.870 56.287 -0.364 0.000 0.865 400 K CB 0.514 32.870 32.500 -0.240 0.000 1.090 400 K HN 0.494 nan 8.250 nan 0.000 0.450 401 F N 2.574 122.549 119.950 0.041 0.000 2.662 401 F HA 0.360 4.871 4.527 -0.027 0.000 0.312 401 F C -2.179 173.684 175.800 0.105 0.000 1.113 401 F CA -2.139 55.920 58.000 0.097 0.000 0.951 401 F CB 1.285 40.371 39.000 0.144 0.000 1.344 401 F HN 0.405 nan 8.300 nan 0.000 0.462 402 P HA 0.206 nan 4.420 nan 0.000 0.225 402 P C 1.032 178.588 177.300 0.428 0.000 1.830 402 P CA -0.025 63.273 63.100 0.330 0.000 1.051 402 P CB 0.016 31.853 31.700 0.228 0.000 1.929 403 I N 1.790 122.542 120.570 0.304 0.000 2.181 403 I HA -0.338 3.827 4.170 -0.008 0.000 0.240 403 I C 1.850 178.033 176.117 0.110 0.000 1.006 403 I CA 2.026 63.417 61.300 0.150 0.000 1.284 403 I CB -1.264 36.779 38.000 0.071 0.000 0.990 403 I HN 0.311 nan 8.210 nan 0.000 0.408 404 K N -1.182 119.305 120.400 0.144 0.000 2.515 404 K HA -0.144 4.171 4.320 -0.008 0.000 0.196 404 K C 1.657 178.221 176.600 -0.060 0.000 1.038 404 K CA 0.732 56.979 56.287 -0.067 0.000 0.967 404 K CB -0.014 32.343 32.500 -0.239 0.000 0.780 404 K HN 0.516 nan 8.250 nan 0.000 0.483 405 W N 0.816 122.250 121.300 0.223 0.000 2.998 405 W HA 0.120 4.762 4.660 -0.030 0.000 0.336 405 W C -0.151 176.549 176.519 0.302 0.000 1.112 405 W CA -0.182 57.348 57.345 0.308 0.000 1.682 405 W CB 0.644 30.257 29.460 0.255 0.000 1.065 405 W HN -0.218 nan 8.180 nan 0.000 0.570 406 T N 1.748 116.482 114.554 0.299 0.000 2.771 406 T HA 0.495 4.840 4.350 -0.008 0.000 0.291 406 T C 0.487 174.899 174.700 -0.481 0.000 0.954 406 T CA -0.251 61.865 62.100 0.027 0.000 1.045 406 T CB 1.865 70.710 68.868 -0.038 0.000 0.917 406 T HN -0.002 nan 8.240 nan 0.000 0.484 407 A N 5.569 127.966 122.820 -0.705 0.000 2.507 407 A HA 0.309 4.624 4.320 -0.008 0.000 0.235 407 A C -1.072 175.861 177.584 -1.084 0.000 1.070 407 A CA -1.040 50.175 52.037 -1.369 0.000 0.768 407 A CB -0.201 18.349 19.000 -0.750 0.000 1.011 407 A HN 0.524 nan 8.150 nan 0.000 0.502 408 P HA -0.234 nan 4.420 nan 0.000 0.214 408 P C 1.432 178.296 177.300 -0.726 0.000 1.163 408 P CA 1.770 64.320 63.100 -0.916 0.000 0.889 408 P CB 0.013 30.737 31.700 -1.627 0.000 0.790 409 E N -0.266 119.430 120.200 -0.839 0.000 2.153 409 E HA -0.131 4.214 4.350 -0.008 0.000 0.194 409 E C 1.707 177.914 176.600 -0.655 0.000 0.988 409 E CA 1.583 57.532 56.400 -0.753 0.000 0.811 409 E CB -1.222 28.140 29.700 -0.564 0.000 0.746 409 E HN 0.162 nan 8.360 nan 0.000 0.466 410 S N 1.229 116.529 115.700 -0.665 0.000 2.371 410 S HA 0.015 4.481 4.470 -0.008 0.000 0.224 410 S C 2.157 176.316 174.600 -0.736 0.000 1.029 410 S CA 0.850 58.586 58.200 -0.773 0.000 0.978 410 S CB -0.249 62.344 63.200 -1.012 0.000 0.833 410 S HN 0.197 nan 8.310 nan 0.000 0.466 411 L N 1.021 121.756 121.223 -0.813 0.000 2.046 411 L HA -0.120 4.216 4.340 -0.008 0.000 0.208 411 L C 2.745 179.252 176.870 -0.605 0.000 1.077 411 L CA 1.288 55.543 54.840 -0.975 0.000 0.747 411 L CB -0.581 41.059 42.059 -0.698 0.000 0.896 411 L HN 0.333 nan 8.230 nan 0.000 0.432 412 A N -1.089 121.409 122.820 -0.537 0.000 1.930 412 A HA -0.134 4.181 4.320 -0.008 0.000 0.215 412 A C 1.763 179.367 177.584 0.033 0.000 1.176 412 A CA 1.139 52.943 52.037 -0.388 0.000 0.632 412 A CB -0.456 18.206 19.000 -0.563 0.000 0.819 412 A HN 0.522 nan 8.150 nan 0.000 0.445 413 Y N -2.209 118.004 120.300 -0.145 0.000 2.481 413 Y HA 0.159 4.704 4.550 -0.008 0.000 0.247 413 Y C 0.818 176.709 175.900 -0.016 0.000 1.151 413 Y CA -0.139 57.920 58.100 -0.068 0.000 1.238 413 Y CB 0.283 38.695 38.460 -0.080 0.000 1.179 413 Y HN 0.408 nan 8.280 nan 0.000 0.524 414 N N 2.300 121.087 118.700 0.146 0.000 2.714 414 N HA -0.233 4.503 4.740 -0.008 0.000 0.252 414 N C -1.255 174.351 175.510 0.160 0.000 1.014 414 N CA 0.815 54.032 53.050 0.278 0.000 0.735 414 N CB -0.898 37.793 38.487 0.340 0.000 0.924 414 N HN 0.399 nan 8.380 nan 0.000 0.540 415 K N 0.462 120.806 120.400 -0.095 0.000 2.443 415 K HA 0.483 4.798 4.320 -0.008 0.000 0.252 415 K C -0.872 175.575 176.600 -0.256 0.000 0.933 415 K CA -0.577 55.710 56.287 0.001 0.000 0.792 415 K CB 1.031 33.569 32.500 0.063 0.000 1.185 415 K HN 0.008 nan 8.250 nan 0.000 0.425 416 F N 0.406 120.401 119.950 0.074 0.000 2.556 416 F HA 0.581 5.097 4.527 -0.019 0.000 0.327 416 F C 0.591 176.428 175.800 0.060 0.000 1.059 416 F CA -0.455 57.587 58.000 0.070 0.000 0.953 416 F CB 2.168 41.225 39.000 0.095 0.000 1.227 416 F HN 0.625 nan 8.300 nan 0.000 0.478 417 S N 0.191 116.048 115.700 0.262 0.000 2.703 417 S HA 0.446 4.911 4.470 -0.008 0.000 0.273 417 S C 0.117 174.841 174.600 0.206 0.000 1.178 417 S CA -0.839 57.468 58.200 0.177 0.000 0.838 417 S CB 0.748 64.012 63.200 0.106 0.000 1.178 417 S HN 0.337 nan 8.310 nan 0.000 0.494 418 I N 1.165 121.841 120.570 0.176 0.000 2.264 418 I HA -0.092 4.074 4.170 -0.008 0.000 0.248 418 I C 2.203 178.435 176.117 0.193 0.000 1.111 418 I CA 1.437 62.874 61.300 0.229 0.000 1.382 418 I CB -1.347 36.765 38.000 0.188 0.000 1.060 418 I HN 0.627 nan 8.210 nan 0.000 0.418 419 K N 0.975 121.441 120.400 0.110 0.000 2.148 419 K HA -0.058 4.257 4.320 -0.008 0.000 0.204 419 K C 2.182 178.871 176.600 0.148 0.000 1.050 419 K CA 1.427 57.755 56.287 0.068 0.000 0.942 419 K CB -0.527 31.995 32.500 0.038 0.000 0.724 419 K HN 0.482 nan 8.250 nan 0.000 0.446 420 S N 0.876 116.680 115.700 0.174 0.000 2.428 420 S HA -0.082 4.383 4.470 -0.008 0.000 0.230 420 S C 1.414 176.239 174.600 0.375 0.000 1.014 420 S CA 0.864 59.194 58.200 0.217 0.000 0.957 420 S CB -0.036 63.250 63.200 0.142 0.000 0.784 420 S HN 0.112 nan 8.310 nan 0.000 0.499 421 D N 1.619 122.255 120.400 0.394 0.000 2.149 421 D HA 0.032 4.668 4.640 -0.008 0.000 0.201 421 D C 2.058 178.714 176.300 0.594 0.000 0.972 421 D CA 0.664 54.968 54.000 0.506 0.000 0.835 421 D CB -0.365 40.773 40.800 0.564 0.000 0.966 421 D HN 0.305 nan 8.370 nan 0.000 0.476 422 V N 0.941 121.038 119.914 0.306 0.000 2.343 422 V HA -0.193 3.923 4.120 -0.008 0.000 0.247 422 V C 2.170 178.445 176.094 0.301 0.000 1.051 422 V CA 1.205 63.500 62.300 -0.008 0.000 1.036 422 V CB -0.414 31.187 31.823 -0.371 0.000 0.654 422 V HN 0.393 nan 8.190 nan 0.000 0.451 423 W N 1.291 122.710 121.300 0.199 0.000 2.335 423 W HA -0.240 4.414 4.660 -0.009 0.000 0.311 423 W C 2.478 179.248 176.519 0.418 0.000 1.213 423 W CA 2.411 59.938 57.345 0.304 0.000 1.274 423 W CB -0.586 29.006 29.460 0.220 0.000 1.148 423 W HN 0.292 nan 8.180 nan 0.000 0.498 424 A N 0.220 123.488 122.820 0.746 0.000 1.940 424 A HA -0.250 4.065 4.320 -0.008 0.000 0.219 424 A C 1.923 179.831 177.584 0.540 0.000 1.176 424 A CA 1.666 54.108 52.037 0.675 0.000 0.631 424 A CB -1.595 17.753 19.000 0.581 0.000 0.814 424 A HN 0.391 nan 8.150 nan 0.000 0.446 425 F N 1.273 121.447 119.950 0.373 0.000 2.161 425 F HA -0.052 4.470 4.527 -0.008 0.000 0.300 425 F C 2.238 178.148 175.800 0.184 0.000 1.089 425 F CA 1.397 59.575 58.000 0.295 0.000 1.282 425 F CB -0.671 38.585 39.000 0.427 0.000 1.010 425 F HN 0.195 nan 8.300 nan 0.000 0.485 426 G N -0.054 108.801 108.800 0.092 0.000 2.418 426 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.217 426 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.217 426 G C 1.711 176.660 174.900 0.082 0.000 1.158 426 G CA 1.233 46.166 45.100 -0.278 0.000 0.771 426 G HN 0.345 nan 8.290 nan 0.000 0.545 427 V N 0.793 120.953 119.914 0.410 0.000 2.427 427 V HA -0.104 4.011 4.120 -0.008 0.000 0.248 427 V C 2.640 178.903 176.094 0.282 0.000 1.051 427 V CA 1.463 63.967 62.300 0.340 0.000 1.048 427 V CB -0.424 31.447 31.823 0.079 0.000 0.666 427 V HN 0.358 nan 8.190 nan 0.000 0.456 428 L N -0.086 121.271 121.223 0.222 0.000 2.046 428 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 428 L C 2.181 179.026 176.870 -0.041 0.000 1.077 428 L CA 1.854 56.773 54.840 0.132 0.000 0.747 428 L CB -0.640 41.428 42.059 0.015 0.000 0.896 428 L HN 0.201 nan 8.230 nan 0.000 0.432 429 L N -2.062 119.024 121.223 -0.228 0.000 2.083 429 L HA -0.251 4.084 4.340 -0.008 0.000 0.209 429 L C 2.406 179.265 176.870 -0.018 0.000 1.083 429 L CA 1.732 56.438 54.840 -0.224 0.000 0.752 429 L CB -0.677 41.209 42.059 -0.289 0.000 0.899 429 L HN 0.509 nan 8.230 nan 0.000 0.433 430 W N 1.254 122.524 121.300 -0.051 0.000 2.381 430 W HA -0.168 4.489 4.660 -0.006 0.000 0.301 430 W C 2.440 178.957 176.519 -0.003 0.000 1.205 430 W CA 1.463 58.821 57.345 0.022 0.000 1.285 430 W CB 0.062 29.588 29.460 0.110 0.000 1.133 430 W HN 0.087 nan 8.180 nan 0.000 0.521 431 E N 0.070 120.435 120.200 0.275 0.000 2.077 431 E HA -0.255 4.091 4.350 -0.008 0.000 0.193 431 E C 2.091 178.654 176.600 -0.061 0.000 0.989 431 E CA 1.818 58.319 56.400 0.168 0.000 0.800 431 E CB -0.489 29.381 29.700 0.283 0.000 0.746 431 E HN 0.369 nan 8.360 nan 0.000 0.452 432 I N 1.225 121.733 120.570 -0.104 0.000 2.142 432 I HA -0.267 3.898 4.170 -0.008 0.000 0.240 432 I C 2.626 178.522 176.117 -0.368 0.000 1.078 432 I CA 1.021 62.188 61.300 -0.222 0.000 1.343 432 I CB -0.402 37.472 38.000 -0.210 0.000 1.046 432 I HN 0.068 nan 8.210 nan 0.000 0.405 433 A N 0.553 123.186 122.820 -0.311 0.000 1.986 433 A HA -0.237 4.078 4.320 -0.008 0.000 0.220 433 A C 2.222 179.598 177.584 -0.347 0.000 1.171 433 A CA 2.439 54.283 52.037 -0.322 0.000 0.640 433 A CB -1.146 17.699 19.000 -0.258 0.000 0.811 433 A HN 0.571 nan 8.150 nan 0.000 0.451 434 T N -6.662 107.632 114.554 -0.434 0.000 3.144 434 T HA 0.224 4.570 4.350 -0.008 0.000 0.249 434 T C 0.335 175.012 174.700 -0.040 0.000 1.089 434 T CA 0.306 62.201 62.100 -0.341 0.000 0.989 434 T CB -0.664 67.774 68.868 -0.718 0.000 0.992 434 T HN 0.554 nan 8.240 nan 0.000 0.540 435 Y N 0.941 121.144 120.300 -0.162 0.000 3.589 435 Y HA -0.142 4.403 4.550 -0.008 0.000 0.218 435 Y C 1.440 177.307 175.900 -0.055 0.000 1.234 435 Y CA 0.916 58.957 58.100 -0.098 0.000 1.576 435 Y CB -1.873 36.526 38.460 -0.101 0.000 1.487 435 Y HN 0.707 nan 8.280 nan 0.000 0.616 436 G N -1.343 107.482 108.800 0.042 0.000 2.148 436 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.203 436 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.203 436 G C 0.254 175.233 174.900 0.131 0.000 0.993 436 G CA -0.108 45.051 45.100 0.099 0.000 0.661 436 G HN 0.345 nan 8.290 nan 0.000 0.518 437 M N 1.148 120.803 119.600 0.093 0.000 2.226 437 M HA 0.372 4.847 4.480 -0.008 0.000 0.324 437 M C 0.847 177.364 176.300 0.361 0.000 1.112 437 M CA 0.271 55.675 55.300 0.174 0.000 1.176 437 M CB 0.673 33.324 32.600 0.086 0.000 1.430 437 M HN 0.144 nan 8.290 nan 0.000 0.462 438 S N 2.142 118.045 115.700 0.339 0.000 2.545 438 S HA 0.332 4.797 4.470 -0.008 0.000 0.275 438 S C -2.245 172.507 174.600 0.254 0.000 1.299 438 S CA -1.159 57.226 58.200 0.309 0.000 1.048 438 S CB 0.373 63.709 63.200 0.227 0.000 0.938 438 S HN 0.360 nan 8.310 nan 0.000 0.496 439 P HA 0.083 nan 4.420 nan 0.000 0.269 439 P C -0.784 176.318 177.300 -0.330 0.000 1.215 439 P CA -0.142 62.625 63.100 -0.554 0.000 0.780 439 P CB -0.112 31.185 31.700 -0.672 0.000 0.898 440 Y N -0.607 119.335 120.300 -0.596 0.000 2.976 440 Y HA -0.183 4.363 4.550 -0.007 0.000 0.204 440 Y C -1.444 174.367 175.900 -0.148 0.000 1.257 440 Y CA -0.428 57.486 58.100 -0.309 0.000 0.856 440 Y CB -2.287 36.022 38.460 -0.251 0.000 1.222 440 Y HN 0.376 nan 8.280 nan 0.000 0.442 441 P HA 0.091 nan 4.420 nan 0.000 0.261 441 P C 1.213 178.554 177.300 0.069 0.000 1.183 441 P CA 1.748 64.900 63.100 0.087 0.000 0.761 441 P CB 1.202 32.991 31.700 0.149 0.000 0.785 442 G N 2.803 111.638 108.800 0.060 0.000 2.205 442 G HA2 -0.265 3.691 3.960 -0.008 0.000 0.261 442 G HA3 -0.265 3.691 3.960 -0.008 0.000 0.261 442 G C -0.032 174.878 174.900 0.017 0.000 0.980 442 G CA -0.158 44.965 45.100 0.038 0.000 0.632 442 G HN 0.483 nan 8.290 nan 0.000 0.533 443 I N 1.915 122.494 120.570 0.015 0.000 2.325 443 I HA 0.395 4.560 4.170 -0.008 0.000 0.291 443 I C 0.454 176.553 176.117 -0.029 0.000 1.019 443 I CA -1.046 60.239 61.300 -0.025 0.000 1.302 443 I CB 1.307 39.278 38.000 -0.047 0.000 1.401 443 I HN 0.238 nan 8.210 nan 0.000 0.485 444 D N 4.454 124.835 120.400 -0.032 0.000 2.423 444 D HA 0.056 4.691 4.640 -0.008 0.000 0.238 444 D C 1.221 177.495 176.300 -0.043 0.000 1.142 444 D CA 0.049 54.037 54.000 -0.021 0.000 0.884 444 D CB 0.910 41.701 40.800 -0.015 0.000 1.199 444 D HN 0.466 nan 8.370 nan 0.000 0.438 445 L N 2.252 123.461 121.223 -0.022 0.000 2.081 445 L HA -0.207 4.129 4.340 -0.008 0.000 0.212 445 L C 2.392 179.239 176.870 -0.039 0.000 1.080 445 L CA 1.341 56.162 54.840 -0.031 0.000 0.754 445 L CB -0.825 41.245 42.059 0.018 0.000 0.893 445 L HN 0.523 nan 8.230 nan 0.000 0.433 446 S N -1.021 114.669 115.700 -0.018 0.000 2.474 446 S HA -0.183 4.282 4.470 -0.008 0.000 0.235 446 S C 1.638 176.225 174.600 -0.022 0.000 0.997 446 S CA 0.726 58.921 58.200 -0.009 0.000 0.949 446 S CB -0.183 63.019 63.200 0.005 0.000 0.766 446 S HN 0.557 nan 8.310 nan 0.000 0.517 447 Q N 0.118 119.886 119.800 -0.054 0.000 2.282 447 Q HA 0.275 4.611 4.340 -0.008 0.000 0.206 447 Q C 1.596 177.527 176.000 -0.115 0.000 0.878 447 Q CA 0.013 55.774 55.803 -0.070 0.000 0.944 447 Q CB 0.272 28.959 28.738 -0.084 0.000 1.100 447 Q HN 0.441 nan 8.270 nan 0.000 0.509 448 V N 0.186 120.006 119.914 -0.156 0.000 2.270 448 V HA -0.293 3.822 4.120 -0.008 0.000 0.245 448 V C 1.836 177.838 176.094 -0.154 0.000 1.043 448 V CA 1.927 64.063 62.300 -0.273 0.000 1.014 448 V CB -0.595 30.986 31.823 -0.402 0.000 0.645 448 V HN 0.404 nan 8.190 nan 0.000 0.447 449 Y N 0.989 121.187 120.300 -0.169 0.000 2.128 449 Y HA -0.288 4.257 4.550 -0.009 0.000 0.284 449 Y C 2.723 178.607 175.900 -0.026 0.000 1.154 449 Y CA 2.367 60.407 58.100 -0.099 0.000 1.149 449 Y CB -0.197 38.201 38.460 -0.104 0.000 0.976 449 Y HN 0.343 nan 8.280 nan 0.000 0.505 450 E N -0.045 120.185 120.200 0.050 0.000 2.085 450 E HA -0.239 4.107 4.350 -0.008 0.000 0.194 450 E C 2.216 178.755 176.600 -0.101 0.000 0.994 450 E CA 1.508 57.893 56.400 -0.024 0.000 0.801 450 E CB -0.342 29.362 29.700 0.006 0.000 0.743 450 E HN 0.576 nan 8.360 nan 0.000 0.453 451 L N 0.466 121.633 121.223 -0.095 0.000 2.012 451 L HA -0.238 4.097 4.340 -0.008 0.000 0.210 451 L C 2.608 179.495 176.870 0.029 0.000 1.073 451 L CA 1.065 55.870 54.840 -0.059 0.000 0.748 451 L CB -0.366 41.613 42.059 -0.134 0.000 0.891 451 L HN 0.268 nan 8.230 nan 0.000 0.431 452 L N -0.566 120.659 121.223 0.003 0.000 2.046 452 L HA -0.247 4.089 4.340 -0.008 0.000 0.208 452 L C 2.563 179.419 176.870 -0.022 0.000 1.077 452 L CA 1.452 56.354 54.840 0.102 0.000 0.747 452 L CB -0.583 41.559 42.059 0.137 0.000 0.896 452 L HN 0.352 nan 8.230 nan 0.000 0.432 453 E N 0.911 120.942 120.200 -0.281 0.000 2.153 453 E HA -0.217 4.128 4.350 -0.008 0.000 0.194 453 E C 1.432 177.746 176.600 -0.478 0.000 0.988 453 E CA 1.133 57.127 56.400 -0.675 0.000 0.811 453 E CB 0.171 29.541 29.700 -0.549 0.000 0.746 453 E HN 0.380 nan 8.360 nan 0.000 0.466 454 K N 0.472 120.731 120.400 -0.234 0.000 2.520 454 K HA 0.010 4.325 4.320 -0.008 0.000 0.205 454 K C -0.521 176.032 176.600 -0.078 0.000 1.035 454 K CA 0.423 56.622 56.287 -0.147 0.000 1.188 454 K CB 0.471 32.922 32.500 -0.081 0.000 0.894 454 K HN 0.102 nan 8.250 nan 0.000 0.497 455 D N -0.598 119.747 120.400 -0.091 0.000 3.090 455 D HA -0.241 4.394 4.640 -0.008 0.000 0.215 455 D C -0.534 175.800 176.300 0.058 0.000 1.140 455 D CA 0.948 54.940 54.000 -0.014 0.000 0.937 455 D CB -1.546 39.232 40.800 -0.037 0.000 1.108 455 D HN 0.381 nan 8.370 nan 0.000 0.420 456 Y N 1.410 121.702 120.300 -0.013 0.000 2.319 456 Y HA 0.407 4.951 4.550 -0.009 0.000 0.328 456 Y C 0.510 176.425 175.900 0.026 0.000 1.133 456 Y CA 0.202 58.307 58.100 0.009 0.000 1.265 456 Y CB 0.592 39.051 38.460 -0.002 0.000 1.218 456 Y HN -0.180 nan 8.280 nan 0.000 0.508 457 R N 5.713 125.746 120.500 -0.779 0.000 2.740 457 R HA 0.335 4.670 4.340 -0.008 0.000 0.273 457 R C -0.971 174.823 176.300 -0.843 0.000 0.998 457 R CA -1.144 54.607 56.100 -0.582 0.000 0.900 457 R CB 1.887 32.079 30.300 -0.180 0.000 1.223 457 R HN 0.862 nan 8.270 nan 0.000 0.466 458 M N 2.342 121.524 119.600 -0.696 0.000 2.250 458 M HA 0.008 4.483 4.480 -0.008 0.000 0.337 458 M C 0.994 177.309 176.300 0.024 0.000 1.161 458 M CA 0.780 55.798 55.300 -0.470 0.000 1.088 458 M CB 0.223 32.306 32.600 -0.861 0.000 1.639 458 M HN 0.417 nan 8.290 nan 0.000 0.447 459 E N 3.269 123.501 120.200 0.053 0.000 2.374 459 E HA 0.225 4.571 4.350 -0.008 0.000 0.260 459 E C -0.355 176.241 176.600 -0.007 0.000 1.101 459 E CA -0.882 55.557 56.400 0.065 0.000 0.907 459 E CB 0.796 30.498 29.700 0.003 0.000 1.014 459 E HN 0.555 nan 8.360 nan 0.000 0.427 460 R N 2.215 122.293 120.500 -0.704 0.000 2.504 460 R HA 0.047 4.383 4.340 -0.008 0.000 0.291 460 R C -1.801 174.353 176.300 -0.244 0.000 0.974 460 R CA -0.869 54.706 56.100 -0.875 0.000 1.077 460 R CB 0.206 29.829 30.300 -1.128 0.000 0.926 460 R HN 0.522 nan 8.270 nan 0.000 0.407 461 P HA 0.040 nan 4.420 nan 0.000 0.282 461 P C -1.115 176.105 177.300 -0.134 0.000 1.287 461 P CA -0.484 62.531 63.100 -0.141 0.000 0.792 461 P CB 0.301 31.773 31.700 -0.380 0.000 1.163 462 E N -0.771 119.360 120.200 -0.115 0.000 2.966 462 E HA -0.031 4.314 4.350 -0.008 0.000 0.254 462 E C 0.876 177.441 176.600 -0.058 0.000 0.923 462 E CA 0.295 56.651 56.400 -0.073 0.000 0.960 462 E CB -1.261 28.404 29.700 -0.058 0.000 0.901 462 E HN 0.760 nan 8.360 nan 0.000 0.525 463 G N 3.109 111.882 108.800 -0.045 0.000 2.352 463 G HA2 -0.407 3.548 3.960 -0.008 0.000 0.295 463 G HA3 -0.407 3.548 3.960 -0.008 0.000 0.295 463 G C 0.363 175.247 174.900 -0.026 0.000 0.991 463 G CA 0.341 45.424 45.100 -0.027 0.000 0.796 463 G HN 0.878 nan 8.290 nan 0.000 0.511 464 C N 2.446 121.715 119.300 -0.051 0.000 2.566 464 C HA 0.542 4.997 4.460 -0.008 0.000 0.393 464 C C -0.864 174.119 174.990 -0.011 0.000 1.309 464 C CA -2.139 56.858 59.018 -0.035 0.000 1.801 464 C CB 0.218 27.927 27.740 -0.053 0.000 2.493 464 C HN 0.478 nan 8.230 nan 0.000 0.575 465 P HA 0.082 nan 4.420 nan 0.000 0.267 465 P C 0.525 177.848 177.300 0.038 0.000 1.205 465 P CA 0.599 63.711 63.100 0.020 0.000 0.765 465 P CB 0.495 32.212 31.700 0.028 0.000 0.828 466 E N 2.298 122.517 120.200 0.032 0.000 2.169 466 E HA -0.266 4.079 4.350 -0.008 0.000 0.202 466 E C 1.787 178.419 176.600 0.052 0.000 1.016 466 E CA 1.601 58.039 56.400 0.064 0.000 0.817 466 E CB -0.125 29.597 29.700 0.036 0.000 0.736 466 E HN 0.536 nan 8.360 nan 0.000 0.462 467 K N 0.626 121.027 120.400 0.003 0.000 2.097 467 K HA -0.138 4.177 4.320 -0.008 0.000 0.206 467 K C 2.039 178.587 176.600 -0.087 0.000 1.049 467 K CA 0.973 57.230 56.287 -0.049 0.000 0.933 467 K CB 0.149 32.611 32.500 -0.064 0.000 0.717 467 K HN -0.028 nan 8.250 nan 0.000 0.442 468 V N 0.279 120.170 119.914 -0.038 0.000 2.323 468 V HA -0.225 3.890 4.120 -0.008 0.000 0.244 468 V C 1.991 178.074 176.094 -0.019 0.000 1.041 468 V CA 1.608 63.890 62.300 -0.030 0.000 1.025 468 V CB -0.606 31.263 31.823 0.077 0.000 0.656 468 V HN 0.346 nan 8.190 nan 0.000 0.451 469 Y N 1.455 121.701 120.300 -0.090 0.000 2.207 469 Y HA -0.240 4.305 4.550 -0.009 0.000 0.287 469 Y C 2.462 178.267 175.900 -0.157 0.000 1.156 469 Y CA 1.944 59.980 58.100 -0.107 0.000 1.182 469 Y CB -0.235 38.195 38.460 -0.050 0.000 0.979 469 Y HN 0.398 nan 8.280 nan 0.000 0.521 470 E N -0.219 119.884 120.200 -0.162 0.000 2.153 470 E HA -0.194 4.151 4.350 -0.008 0.000 0.194 470 E C 2.174 178.596 176.600 -0.296 0.000 0.988 470 E CA 1.274 57.534 56.400 -0.233 0.000 0.811 470 E CB -0.237 29.394 29.700 -0.115 0.000 0.746 470 E HN 0.490 nan 8.360 nan 0.000 0.466 471 L N 0.116 121.178 121.223 -0.268 0.000 2.027 471 L HA -0.170 4.166 4.340 -0.008 0.000 0.206 471 L C 2.539 179.178 176.870 -0.384 0.000 1.074 471 L CA 0.948 55.638 54.840 -0.249 0.000 0.745 471 L CB -0.291 41.658 42.059 -0.184 0.000 0.898 471 L HN 0.207 nan 8.230 nan 0.000 0.433 472 M N -0.922 118.344 119.600 -0.556 0.000 2.073 472 M HA -0.217 4.258 4.480 -0.008 0.000 0.258 472 M C 2.479 177.962 176.300 -1.362 0.000 1.070 472 M CA 1.630 56.272 55.300 -1.098 0.000 1.103 472 M CB -0.417 31.476 32.600 -1.178 0.000 1.321 472 M HN 0.129 nan 8.290 nan 0.000 0.405 473 R N 0.201 120.131 120.500 -0.950 0.000 2.105 473 R HA -0.057 4.278 4.340 -0.008 0.000 0.239 473 R C 2.196 178.280 176.300 -0.361 0.000 1.135 473 R CA 1.665 57.426 56.100 -0.565 0.000 0.967 473 R CB -1.308 28.715 30.300 -0.462 0.000 0.861 473 R HN 0.464 nan 8.270 nan 0.000 0.442 474 A N 0.086 122.698 122.820 -0.347 0.000 1.930 474 A HA -0.143 4.173 4.320 -0.008 0.000 0.217 474 A C 2.534 179.991 177.584 -0.212 0.000 1.175 474 A CA 1.405 53.315 52.037 -0.211 0.000 0.627 474 A CB -0.790 18.103 19.000 -0.178 0.000 0.815 474 A HN 0.392 nan 8.150 nan 0.000 0.443 475 C N -2.107 116.978 119.300 -0.358 0.000 2.419 475 C HA -0.088 4.367 4.460 -0.008 0.000 0.281 475 C C 1.412 176.231 174.990 -0.285 0.000 1.336 475 C CA -0.071 58.757 59.018 -0.317 0.000 1.770 475 C CB -1.408 26.085 27.740 -0.412 0.000 1.929 475 C HN 0.803 nan 8.230 nan 0.000 0.509 476 W N 0.750 121.758 121.300 -0.487 0.000 3.269 476 W HA 0.307 4.964 4.660 -0.004 0.000 0.413 476 W C 0.531 176.929 176.519 -0.203 0.000 1.057 476 W CA -0.581 56.235 57.345 -0.882 0.000 1.953 476 W CB -1.153 27.688 29.460 -1.031 0.000 1.053 476 W HN 0.362 nan 8.180 nan 0.000 0.753 477 Q N 0.252 120.159 119.800 0.178 0.000 2.337 477 Q HA -0.104 4.231 4.340 -0.008 0.000 0.270 477 Q C 1.451 177.707 176.000 0.427 0.000 1.002 477 Q CA 0.137 56.088 55.803 0.247 0.000 0.888 477 Q CB 1.019 29.840 28.738 0.140 0.000 1.222 477 Q HN 0.358 nan 8.270 nan 0.000 0.400 478 W N 3.901 125.332 121.300 0.219 0.000 2.335 478 W HA -0.172 4.483 4.660 -0.008 0.000 0.311 478 W C 0.428 177.007 176.519 0.100 0.000 1.213 478 W CA 0.987 58.433 57.345 0.168 0.000 1.274 478 W CB 0.241 29.739 29.460 0.064 0.000 1.148 478 W HN 0.551 nan 8.180 nan 0.000 0.498 479 N N 1.749 120.583 118.700 0.223 0.000 2.420 479 N HA 0.015 4.750 4.740 -0.008 0.000 0.262 479 N C -1.382 174.155 175.510 0.045 0.000 1.144 479 N CA -1.353 51.751 53.050 0.089 0.000 0.952 479 N CB 1.205 39.778 38.487 0.143 0.000 1.081 479 N HN -0.041 nan 8.380 nan 0.000 0.480 480 P HA -0.171 nan 4.420 nan 0.000 0.216 480 P C 0.965 178.278 177.300 0.021 0.000 1.150 480 P CA 1.304 64.408 63.100 0.006 0.000 0.843 480 P CB 0.096 31.775 31.700 -0.035 0.000 0.787 481 S N -1.436 114.278 115.700 0.022 0.000 2.507 481 S HA -0.081 4.384 4.470 -0.008 0.000 0.235 481 S C 1.461 176.073 174.600 0.021 0.000 0.988 481 S CA 0.817 59.030 58.200 0.020 0.000 0.944 481 S CB -0.867 62.348 63.200 0.025 0.000 0.762 481 S HN 0.039 nan 8.310 nan 0.000 0.526 482 D N 1.332 121.753 120.400 0.036 0.000 2.348 482 D HA 0.149 4.784 4.640 -0.008 0.000 0.211 482 D C 0.593 176.901 176.300 0.014 0.000 0.998 482 D CA 0.212 54.232 54.000 0.034 0.000 0.873 482 D CB 0.117 40.954 40.800 0.062 0.000 0.925 482 D HN 0.495 nan 8.370 nan 0.000 0.524 483 R N 1.602 122.109 120.500 0.011 0.000 2.539 483 R HA 0.266 4.601 4.340 -0.008 0.000 0.275 483 R C -2.105 174.154 176.300 -0.068 0.000 1.077 483 R CA -1.207 54.878 56.100 -0.025 0.000 1.097 483 R CB 0.362 30.659 30.300 -0.004 0.000 1.018 483 R HN 0.025 nan 8.270 nan 0.000 0.483 484 P HA 0.016 nan 4.420 nan 0.000 0.274 484 P C -0.671 176.520 177.300 -0.182 0.000 1.246 484 P CA -0.421 62.610 63.100 -0.115 0.000 0.795 484 P CB 1.060 32.694 31.700 -0.110 0.000 1.006 485 S N 0.151 115.770 115.700 -0.136 0.000 2.632 485 S HA 0.219 4.685 4.470 -0.008 0.000 0.267 485 S C 1.019 175.520 174.600 -0.167 0.000 1.276 485 S CA -0.360 57.753 58.200 -0.146 0.000 0.998 485 S CB -0.060 63.118 63.200 -0.037 0.000 0.953 485 S HN 0.231 nan 8.310 nan 0.000 0.547 486 F N 0.943 120.857 119.950 -0.059 0.000 2.293 486 F HA 0.076 4.597 4.527 -0.010 0.000 0.300 486 F C 2.682 178.458 175.800 -0.040 0.000 1.086 486 F CA 0.988 58.918 58.000 -0.116 0.000 1.375 486 F CB -1.131 37.776 39.000 -0.154 0.000 1.045 486 F HN 0.793 nan 8.300 nan 0.000 0.516 487 A N -0.077 122.840 122.820 0.161 0.000 1.877 487 A HA -0.218 4.098 4.320 -0.008 0.000 0.216 487 A C 2.154 179.807 177.584 0.116 0.000 1.186 487 A CA 1.903 54.025 52.037 0.141 0.000 0.620 487 A CB -0.778 18.277 19.000 0.092 0.000 0.822 487 A HN 0.392 nan 8.150 nan 0.000 0.443 488 E N -0.340 119.893 120.200 0.056 0.000 2.051 488 E HA -0.144 4.202 4.350 -0.008 0.000 0.192 488 E C 1.898 178.520 176.600 0.037 0.000 0.991 488 E CA 1.272 57.685 56.400 0.022 0.000 0.799 488 E CB -0.283 29.406 29.700 -0.018 0.000 0.748 488 E HN 0.689 nan 8.360 nan 0.000 0.449 489 I N 0.543 121.143 120.570 0.050 0.000 2.163 489 I HA -0.337 3.828 4.170 -0.008 0.000 0.243 489 I C 2.628 178.909 176.117 0.274 0.000 1.085 489 I CA 1.459 62.826 61.300 0.112 0.000 1.347 489 I CB -0.475 37.555 38.000 0.050 0.000 1.044 489 I HN 0.297 nan 8.210 nan 0.000 0.408 490 H N 0.567 119.724 119.070 0.146 0.000 2.319 490 H HA -0.276 4.275 4.556 -0.007 0.000 0.299 490 H C 2.344 177.773 175.328 0.168 0.000 1.092 490 H CA 1.962 58.112 56.048 0.169 0.000 1.302 490 H CB 0.182 30.000 29.762 0.093 0.000 1.373 490 H HN 0.230 nan 8.280 nan 0.000 0.497 491 Q N 0.983 120.781 119.800 -0.003 0.000 2.112 491 Q HA -0.131 4.204 4.340 -0.008 0.000 0.206 491 Q C 2.322 178.294 176.000 -0.046 0.000 0.987 491 Q CA 2.003 57.751 55.803 -0.092 0.000 0.858 491 Q CB -0.575 28.143 28.738 -0.033 0.000 0.905 491 Q HN 0.546 nan 8.270 nan 0.000 0.420 492 A N -0.864 121.939 122.820 -0.027 0.000 1.902 492 A HA -0.129 4.187 4.320 -0.008 0.000 0.217 492 A C 1.870 179.381 177.584 -0.122 0.000 1.181 492 A CA 1.452 53.422 52.037 -0.111 0.000 0.623 492 A CB -0.846 18.030 19.000 -0.206 0.000 0.818 492 A HN 0.464 nan 8.150 nan 0.000 0.443 493 F N 0.158 120.145 119.950 0.061 0.000 2.259 493 F HA -0.027 4.496 4.527 -0.008 0.000 0.298 493 F C 2.402 178.276 175.800 0.123 0.000 1.088 493 F CA 1.418 59.483 58.000 0.108 0.000 1.358 493 F CB -0.307 38.786 39.000 0.155 0.000 1.040 493 F HN 0.309 nan 8.300 nan 0.000 0.505 494 E N -0.484 119.838 120.200 0.203 0.000 2.051 494 E HA -0.183 4.162 4.350 -0.008 0.000 0.192 494 E C 2.126 178.827 176.600 0.169 0.000 0.991 494 E CA 1.889 58.387 56.400 0.163 0.000 0.799 494 E CB -0.362 29.305 29.700 -0.056 0.000 0.748 494 E HN 0.300 nan 8.360 nan 0.000 0.449 495 T N 1.179 115.780 114.554 0.078 0.000 2.652 495 T HA -0.177 4.169 4.350 -0.008 0.000 0.267 495 T C 1.914 176.655 174.700 0.068 0.000 1.039 495 T CA 1.352 63.479 62.100 0.045 0.000 1.153 495 T CB -0.162 68.705 68.868 -0.002 0.000 0.863 495 T HN 0.132 nan 8.240 nan 0.000 0.428 496 M N -0.145 119.508 119.600 0.089 0.000 2.213 496 M HA 0.007 4.482 4.480 -0.008 0.000 0.263 496 M C 2.009 178.428 176.300 0.199 0.000 1.062 496 M CA 1.343 56.706 55.300 0.105 0.000 1.105 496 M CB -0.331 32.315 32.600 0.078 0.000 1.385 496 M HN 0.195 nan 8.290 nan 0.000 0.417 497 F N 1.229 121.247 119.950 0.113 0.000 2.163 497 F HA -0.145 4.378 4.527 -0.006 0.000 0.297 497 F C 2.301 178.140 175.800 0.065 0.000 1.094 497 F CA 1.543 59.614 58.000 0.119 0.000 1.290 497 F CB -0.404 38.699 39.000 0.172 0.000 1.017 497 F HN 0.108 nan 8.300 nan 0.000 0.483 498 Q N 0.037 119.813 119.800 -0.040 0.000 2.050 498 Q HA -0.213 4.122 4.340 -0.008 0.000 0.202 498 Q C 2.115 178.026 176.000 -0.149 0.000 0.980 498 Q CA 2.054 57.762 55.803 -0.160 0.000 0.840 498 Q CB -0.338 28.378 28.738 -0.036 0.000 0.898 498 Q HN 0.535 nan 8.270 nan 0.000 0.424 499 E N 0.218 120.378 120.200 -0.067 0.000 2.072 499 E HA -0.149 4.196 4.350 -0.008 0.000 0.191 499 E C 2.102 178.662 176.600 -0.068 0.000 0.985 499 E CA 1.106 57.474 56.400 -0.054 0.000 0.801 499 E CB -0.078 29.610 29.700 -0.021 0.000 0.750 499 E HN 0.109 nan 8.360 nan 0.000 0.452 500 S N 0.032 115.698 115.700 -0.057 0.000 2.402 500 S HA -0.124 4.342 4.470 -0.008 0.000 0.229 500 S C 2.044 176.576 174.600 -0.113 0.000 1.021 500 S CA 1.269 59.443 58.200 -0.044 0.000 0.974 500 S CB -0.074 63.148 63.200 0.037 0.000 0.800 500 S HN 0.102 nan 8.310 nan 0.000 0.484 501 S N 1.503 117.051 115.700 -0.254 0.000 2.382 501 S HA -0.006 4.459 4.470 -0.008 0.000 0.228 501 S C 1.726 176.222 174.600 -0.173 0.000 1.027 501 S CA 1.064 59.081 58.200 -0.304 0.000 0.991 501 S CB -0.291 62.583 63.200 -0.543 0.000 0.823 501 S HN 0.454 nan 8.310 nan 0.000 0.469 502 I N 2.337 122.822 120.570 -0.141 0.000 2.133 502 I HA -0.129 4.036 4.170 -0.008 0.000 0.238 502 I C 2.818 178.896 176.117 -0.064 0.000 1.074 502 I CA 1.660 62.906 61.300 -0.091 0.000 1.342 502 I CB -1.916 36.040 38.000 -0.074 0.000 1.053 502 I HN 0.397 nan 8.210 nan 0.000 0.404 503 S N 0.503 116.170 115.700 -0.055 0.000 2.392 503 S HA -0.287 4.179 4.470 -0.008 0.000 0.232 503 S C 1.875 176.455 174.600 -0.033 0.000 1.041 503 S CA 1.814 59.993 58.200 -0.036 0.000 1.026 503 S CB -0.627 62.557 63.200 -0.026 0.000 0.845 503 S HN 0.490 nan 8.310 nan 0.000 0.465 504 D N 1.264 121.640 120.400 -0.041 0.000 2.117 504 D HA -0.093 4.543 4.640 -0.008 0.000 0.198 504 D C 1.981 178.261 176.300 -0.033 0.000 0.982 504 D CA 1.337 55.318 54.000 -0.032 0.000 0.828 504 D CB -0.251 40.528 40.800 -0.036 0.000 0.967 504 D HN 0.687 nan 8.370 nan 0.000 0.464 505 E N -0.171 120.001 120.200 -0.047 0.000 2.047 505 E HA -0.096 4.250 4.350 -0.008 0.000 0.191 505 E C 2.359 178.941 176.600 -0.031 0.000 0.987 505 E CA 0.507 56.882 56.400 -0.042 0.000 0.799 505 E CB 0.154 29.821 29.700 -0.055 0.000 0.752 505 E HN 0.075 nan 8.360 nan 0.000 0.449 506 V N 1.996 121.891 119.914 -0.032 0.000 2.439 506 V HA -0.260 3.856 4.120 -0.008 0.000 0.253 506 V C 1.132 177.215 176.094 -0.019 0.000 1.074 506 V CA 1.536 63.821 62.300 -0.025 0.000 1.076 506 V CB -0.594 31.214 31.823 -0.024 0.000 0.664 506 V HN 0.256 nan 8.190 nan 0.000 0.461 507 E N 0.000 120.189 120.200 -0.018 0.000 2.725 507 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 507 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 507 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440