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 1yom_1_A DATA FIRST_RESID 257 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCFGEVWMG TWNGTTRVAI KTLKPGTMSP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVTEYMNKG SLLDFLKGET DATA SEQUENCE GKYLRLPQLV DMSAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE XXXXXXXXXX XXXXXXXXXF PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKEPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQPGENL 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 257 L HA 0.000 nan 4.340 nan 0.000 0.249 257 L C 0.000 176.886 176.870 0.027 0.000 1.165 257 L CA 0.000 54.855 54.840 0.025 0.000 0.813 257 L CB 0.000 42.074 42.059 0.025 0.000 0.961 258 A N 2.187 125.024 122.820 0.027 0.000 2.276 258 A HA 0.942 5.445 4.320 0.305 0.000 0.316 258 A C -0.125 177.481 177.584 0.037 0.000 1.229 258 A CA -0.365 51.690 52.037 0.030 0.000 0.851 258 A CB 0.892 19.908 19.000 0.027 0.000 1.165 258 A HN 0.479 nan 8.150 nan 0.000 0.513 259 K N 1.802 122.228 120.400 0.044 0.000 2.480 259 K HA 0.504 5.008 4.320 0.305 0.000 0.258 259 K C -1.423 175.222 176.600 0.074 0.000 0.990 259 K CA -0.744 55.579 56.287 0.060 0.000 0.857 259 K CB 0.903 33.440 32.500 0.061 0.000 1.384 259 K HN 0.637 nan 8.250 nan 0.000 0.446 260 D N -0.116 120.350 120.400 0.110 0.000 2.363 260 D HA 0.150 4.973 4.640 0.305 0.000 0.240 260 D C 0.604 176.972 176.300 0.113 0.000 1.236 260 D CA -0.428 53.653 54.000 0.136 0.000 0.927 260 D CB 0.331 41.295 40.800 0.274 0.000 1.150 260 D HN 0.580 nan 8.370 nan 0.000 0.458 261 A N -0.122 122.726 122.820 0.046 0.000 2.291 261 A HA 0.077 4.580 4.320 0.305 0.000 0.220 261 A C 1.047 178.623 177.584 -0.013 0.000 1.262 261 A CA -0.495 51.544 52.037 0.003 0.000 0.867 261 A CB -1.138 17.830 19.000 -0.053 0.000 0.888 261 A HN 0.663 nan 8.150 nan 0.000 0.487 262 W N 0.065 121.373 121.300 0.013 0.000 2.699 262 W HA 0.092 4.939 4.660 0.312 0.000 0.249 262 W C 0.920 177.429 176.519 -0.016 0.000 1.280 262 W CA 0.323 57.666 57.345 -0.003 0.000 1.345 262 W CB 0.257 29.705 29.460 -0.020 0.000 1.128 262 W HN 0.349 nan 8.180 nan 0.000 0.642 263 E N 1.627 121.947 120.200 0.201 0.000 2.290 263 E HA 0.225 4.759 4.350 0.305 0.000 0.277 263 E C -0.128 176.537 176.600 0.107 0.000 1.035 263 E CA -0.132 56.343 56.400 0.125 0.000 0.873 263 E CB 0.177 29.936 29.700 0.097 0.000 1.029 263 E HN 0.178 nan 8.360 nan 0.000 0.419 264 I N 1.380 121.998 120.570 0.080 0.000 2.797 264 I HA 0.670 5.023 4.170 0.305 0.000 0.307 264 I C -2.196 173.967 176.117 0.077 0.000 1.033 264 I CA -2.808 58.563 61.300 0.118 0.000 1.071 264 I CB 1.780 39.857 38.000 0.129 0.000 1.255 264 I HN 0.345 nan 8.210 nan 0.000 0.445 265 P HA 0.147 nan 4.420 nan 0.000 0.271 265 P C -0.568 176.741 177.300 0.016 0.000 1.216 265 P CA -0.360 62.770 63.100 0.049 0.000 0.771 265 P CB 0.632 32.365 31.700 0.055 0.000 0.864 266 R N 1.074 121.547 120.500 -0.044 0.000 2.788 266 R HA 0.131 4.654 4.340 0.305 0.000 0.264 266 R C -0.019 176.207 176.300 -0.124 0.000 1.267 266 R CA 0.298 56.315 56.100 -0.138 0.000 1.213 266 R CB -0.468 29.709 30.300 -0.205 0.000 1.256 266 R HN 0.327 nan 8.270 nan 0.000 0.556 267 E N -0.261 119.909 120.200 -0.049 0.000 2.485 267 E HA -0.020 4.513 4.350 0.305 0.000 0.213 267 E C 1.329 177.931 176.600 0.002 0.000 0.923 267 E CA 0.488 56.865 56.400 -0.038 0.000 1.054 267 E CB 0.602 30.289 29.700 -0.022 0.000 1.077 267 E HN 0.412 nan 8.360 nan 0.000 0.509 268 S N 1.124 116.860 115.700 0.059 0.000 2.399 268 S HA -0.067 4.586 4.470 0.305 0.000 0.231 268 S C 1.007 175.713 174.600 0.176 0.000 1.022 268 S CA 0.387 58.670 58.200 0.139 0.000 0.983 268 S CB -0.480 62.896 63.200 0.294 0.000 0.803 268 S HN 0.105 nan 8.310 nan 0.000 0.480 269 L N 1.412 122.696 121.223 0.101 0.000 2.436 269 L HA 0.447 4.970 4.340 0.305 0.000 0.265 269 L C 0.949 177.808 176.870 -0.017 0.000 1.168 269 L CA -0.274 54.592 54.840 0.044 0.000 0.815 269 L CB 0.331 42.334 42.059 -0.094 0.000 1.109 269 L HN 0.191 nan 8.230 nan 0.000 0.462 270 R N 2.572 123.069 120.500 -0.004 0.000 2.985 270 R HA 0.281 4.804 4.340 0.305 0.000 0.259 270 R C -1.713 174.580 176.300 -0.012 0.000 1.815 270 R CA -0.728 55.362 56.100 -0.016 0.000 1.278 270 R CB 0.828 31.139 30.300 0.018 0.000 1.403 270 R HN 0.388 nan 8.270 nan 0.000 0.534 271 L N 3.382 124.548 121.223 -0.095 0.000 2.456 271 L HA 0.162 4.685 4.340 0.305 0.000 0.277 271 L C 1.219 178.137 176.870 0.079 0.000 1.124 271 L CA 0.819 55.587 54.840 -0.121 0.000 0.880 271 L CB 0.856 42.539 42.059 -0.626 0.000 1.192 271 L HN 0.546 nan 8.230 nan 0.000 0.463 272 E N 1.888 122.277 120.200 0.314 0.000 2.118 272 E HA 0.235 4.769 4.350 0.305 0.000 0.203 272 E C -0.462 176.395 176.600 0.430 0.000 0.958 272 E CA -0.082 56.495 56.400 0.296 0.000 0.957 272 E CB 0.382 30.165 29.700 0.139 0.000 1.205 272 E HN 0.252 nan 8.360 nan 0.000 0.494 273 V N 2.292 122.354 119.914 0.246 0.000 2.427 273 V HA 0.160 4.464 4.120 0.305 0.000 0.286 273 V C -0.149 175.804 176.094 -0.234 0.000 1.034 273 V CA -0.503 61.809 62.300 0.019 0.000 0.893 273 V CB 1.367 33.187 31.823 -0.006 0.000 0.982 273 V HN 0.164 nan 8.190 nan 0.000 0.452 274 K N 3.861 123.835 120.400 -0.710 0.000 2.349 274 K HA 0.320 4.823 4.320 0.305 0.000 0.289 274 K C 0.643 176.964 176.600 -0.465 0.000 1.064 274 K CA -0.250 55.387 56.287 -1.083 0.000 0.947 274 K CB 0.545 32.339 32.500 -1.176 0.000 1.007 274 K HN 0.609 nan 8.250 nan 0.000 0.478 275 L N 2.514 123.549 121.223 -0.314 0.000 1.993 275 L HA 0.108 4.632 4.340 0.305 0.000 0.206 275 L C 1.346 178.146 176.870 -0.116 0.000 1.074 275 L CA 1.151 55.923 54.840 -0.114 0.000 0.746 275 L CB -0.236 41.825 42.059 0.004 0.000 0.896 275 L HN 0.828 nan 8.230 nan 0.000 0.435 276 G N -2.867 105.863 108.800 -0.117 0.000 2.706 276 G HA2 0.585 4.728 3.960 0.305 0.000 0.307 276 G HA3 0.585 4.728 3.960 0.305 0.000 0.307 276 G C -1.194 173.662 174.900 -0.072 0.000 1.307 276 G CA 0.423 45.473 45.100 -0.083 0.000 0.790 276 G HN 0.178 nan 8.290 nan 0.000 0.503 277 Q N -2.520 117.259 119.800 -0.035 0.000 3.155 277 Q HA 0.934 5.457 4.340 0.305 0.000 0.274 277 Q C 0.741 176.743 176.000 0.004 0.000 1.049 277 Q CA 0.489 56.282 55.803 -0.016 0.000 0.634 277 Q CB 0.461 nan 28.738 nan 0.000 3.817 277 Q HN 2.794 nan 8.270 nan 0.000 0.313 278 G N -2.286 106.503 108.800 -0.019 0.000 2.331 278 G HA2 0.125 4.268 3.960 0.305 0.000 0.402 278 G HA3 0.125 4.268 3.960 0.305 0.000 0.402 278 G C 0.663 175.488 174.900 -0.124 0.000 1.275 278 G CA 0.126 45.211 45.100 -0.025 0.000 1.003 278 G HN 1.367 nan 8.290 nan 0.000 0.500 279 C N -0.596 118.538 119.300 -0.277 0.000 2.464 279 C HA 0.302 4.945 4.460 0.305 0.000 0.278 279 C C 1.463 176.025 174.990 -0.712 0.000 1.375 279 C CA 0.912 59.555 59.018 -0.626 0.000 1.761 279 C CB -1.357 25.755 27.740 -1.046 0.000 1.944 279 C HN 0.379 nan 8.230 nan 0.000 0.509 280 F N 1.226 121.087 119.950 -0.148 0.000 2.975 280 F HA 0.492 5.207 4.527 0.313 0.000 0.311 280 F C 1.134 176.706 175.800 -0.380 0.000 1.239 280 F CA 0.358 58.187 58.000 -0.284 0.000 1.282 280 F CB -0.619 38.215 39.000 -0.276 0.000 1.071 280 F HN 0.308 nan 8.300 nan 0.000 0.516 281 G N 0.750 109.450 108.800 -0.167 0.000 2.760 281 G HA2 -0.165 3.978 3.960 0.305 0.000 0.246 281 G HA3 -0.165 3.978 3.960 0.305 0.000 0.246 281 G C -0.519 174.372 174.900 -0.015 0.000 1.359 281 G CA -0.815 44.212 45.100 -0.121 0.000 0.861 281 G HN 0.370 nan 8.290 nan 0.000 0.541 282 E N -1.803 118.430 120.200 0.055 0.000 2.396 282 E HA 0.762 5.295 4.350 0.305 0.000 0.251 282 E C -0.754 175.970 176.600 0.206 0.000 0.949 282 E CA -1.038 55.437 56.400 0.126 0.000 0.834 282 E CB 2.252 32.070 29.700 0.196 0.000 1.309 282 E HN 0.698 nan 8.360 nan 0.000 0.405 283 V N 0.297 120.331 119.914 0.200 0.000 2.777 283 V HA 0.357 4.661 4.120 0.305 0.000 0.306 283 V C -1.646 174.565 176.094 0.196 0.000 1.112 283 V CA -0.920 61.526 62.300 0.245 0.000 0.917 283 V CB 1.243 33.153 31.823 0.145 0.000 1.018 283 V HN 0.619 nan 8.190 nan 0.000 0.426 284 W N 2.897 124.236 121.300 0.065 0.000 2.864 284 W HA 0.726 5.567 4.660 0.303 0.000 0.343 284 W C 0.113 176.645 176.519 0.021 0.000 1.109 284 W CA -0.721 56.654 57.345 0.049 0.000 1.192 284 W CB 1.913 31.405 29.460 0.053 0.000 1.426 284 W HN 0.409 nan 8.180 nan 0.000 0.529 285 M N 1.802 121.503 119.600 0.168 0.000 2.202 285 M HA 0.644 5.307 4.480 0.305 0.000 0.316 285 M C 0.495 176.811 176.300 0.028 0.000 1.138 285 M CA 0.886 56.133 55.300 -0.090 0.000 1.151 285 M CB 0.753 33.199 32.600 -0.258 0.000 1.422 285 M HN 0.709 nan 8.290 nan 0.000 0.471 286 G N 1.052 109.802 108.800 -0.083 0.000 2.356 286 G HA2 0.314 4.457 3.960 0.305 0.000 0.281 286 G HA3 0.314 4.457 3.960 0.305 0.000 0.281 286 G C -1.807 173.110 174.900 0.027 0.000 1.246 286 G CA -0.564 44.548 45.100 0.019 0.000 0.889 286 G HN 0.642 nan 8.290 nan 0.000 0.486 287 T N -0.148 114.452 114.554 0.078 0.000 2.916 287 T HA 0.528 5.062 4.350 0.305 0.000 0.298 287 T C -1.824 172.998 174.700 0.203 0.000 1.031 287 T CA -0.182 61.986 62.100 0.113 0.000 0.993 287 T CB 2.292 71.196 68.868 0.060 0.000 1.045 287 T HN 0.776 nan 8.240 nan 0.000 0.454 288 W N 3.709 125.028 121.300 0.032 0.000 2.587 288 W HA 0.572 5.417 4.660 0.308 0.000 0.324 288 W C 0.255 176.783 176.519 0.015 0.000 1.040 288 W CA -0.803 56.561 57.345 0.032 0.000 1.222 288 W CB -0.039 29.469 29.460 0.080 0.000 1.381 288 W HN 0.993 nan 8.180 nan 0.000 0.483 289 N N 1.697 120.285 118.700 -0.187 0.000 1.170 289 N HA -0.323 4.600 4.740 0.305 0.000 0.121 289 N C 1.017 176.434 175.510 -0.155 0.000 0.786 289 N CA 2.250 55.124 53.050 -0.293 0.000 0.876 289 N CB -1.304 36.814 38.487 -0.615 0.000 1.094 289 N HN 0.682 nan 8.380 nan 0.000 0.586 290 G N -1.153 107.540 108.800 -0.180 0.000 2.499 290 G HA2 0.065 4.208 3.960 0.305 0.000 0.213 290 G HA3 0.065 4.208 3.960 0.305 0.000 0.213 290 G C 0.893 175.750 174.900 -0.070 0.000 1.230 290 G CA 1.995 47.033 45.100 -0.103 0.000 0.813 290 G HN 0.772 nan 8.290 nan 0.000 0.542 291 T N -2.234 112.268 114.554 -0.087 0.000 3.123 291 T HA 0.444 4.977 4.350 0.305 0.000 0.266 291 T C 0.150 174.839 174.700 -0.017 0.000 1.170 291 T CA 0.768 62.843 62.100 -0.041 0.000 0.978 291 T CB 0.067 68.912 68.868 -0.039 0.000 2.402 291 T HN 0.839 nan 8.240 nan 0.000 0.525 292 T N 0.853 115.418 114.554 0.018 0.000 0.593 292 T HA -0.099 4.435 4.350 0.305 0.000 0.768 292 T C -0.252 174.548 174.700 0.167 0.000 0.991 292 T CA -0.040 62.127 62.100 0.110 0.000 4.047 292 T CB -0.794 68.157 68.868 0.138 0.000 2.286 292 T HN 0.906 nan 8.240 nan 0.000 0.395 293 R N 1.621 122.223 120.500 0.171 0.000 2.594 293 R HA 0.577 5.100 4.340 0.305 0.000 0.272 293 R C 0.124 176.553 176.300 0.215 0.000 1.074 293 R CA -0.047 56.130 56.100 0.128 0.000 1.105 293 R CB 0.617 31.000 30.300 0.137 0.000 1.008 293 R HN 0.775 nan 8.270 nan 0.000 0.472 294 V N 0.161 120.132 119.914 0.095 0.000 2.969 294 V HA 0.771 5.075 4.120 0.305 0.000 0.304 294 V C -0.653 175.468 176.094 0.046 0.000 1.192 294 V CA -1.268 61.116 62.300 0.141 0.000 0.962 294 V CB 1.714 33.668 31.823 0.219 0.000 1.045 294 V HN 0.894 nan 8.190 nan 0.000 0.428 295 A N 4.002 126.899 122.820 0.129 0.000 2.340 295 A HA 0.887 5.390 4.320 0.305 0.000 0.268 295 A C -0.298 177.349 177.584 0.105 0.000 1.100 295 A CA -0.438 51.692 52.037 0.155 0.000 0.803 295 A CB 0.222 19.331 19.000 0.182 0.000 1.043 295 A HN 1.029 nan 8.150 nan 0.000 0.488 296 I N 2.052 122.719 120.570 0.161 0.000 2.521 296 I HA 0.241 4.594 4.170 0.305 0.000 0.277 296 I C -0.007 176.234 176.117 0.206 0.000 1.054 296 I CA -0.211 61.190 61.300 0.167 0.000 1.117 296 I CB 1.399 39.509 38.000 0.183 0.000 1.217 296 I HN 0.631 nan 8.210 nan 0.000 0.469 297 K N 3.823 124.317 120.400 0.156 0.000 2.218 297 K HA 0.581 5.084 4.320 0.305 0.000 0.276 297 K C 0.005 176.708 176.600 0.171 0.000 1.022 297 K CA -0.159 56.242 56.287 0.189 0.000 0.946 297 K CB 1.189 33.799 32.500 0.183 0.000 1.000 297 K HN 0.671 nan 8.250 nan 0.000 0.468 298 T N 0.527 115.166 114.554 0.141 0.000 2.906 298 T HA 0.466 5.000 4.350 0.305 0.000 0.295 298 T C -1.159 173.496 174.700 -0.076 0.000 1.075 298 T CA -1.061 61.010 62.100 -0.048 0.000 1.005 298 T CB 1.185 69.887 68.868 -0.275 0.000 1.136 298 T HN 0.347 nan 8.240 nan 0.000 0.498 299 L N 1.353 122.483 121.223 -0.156 0.000 2.295 299 L HA 0.596 5.120 4.340 0.305 0.000 0.285 299 L C 0.004 176.742 176.870 -0.221 0.000 1.035 299 L CA -0.522 54.123 54.840 -0.325 0.000 0.806 299 L CB 1.037 42.988 42.059 -0.180 0.000 1.214 299 L HN 0.631 nan 8.230 nan 0.000 0.426 300 K N 6.533 126.804 120.400 -0.215 0.000 2.349 300 K HA 0.276 4.779 4.320 0.305 0.000 0.289 300 K C -2.332 174.200 176.600 -0.113 0.000 1.064 300 K CA -1.635 54.567 56.287 -0.142 0.000 0.947 300 K CB 0.785 33.203 32.500 -0.136 0.000 1.007 300 K HN 0.447 nan 8.250 nan 0.000 0.478 301 P HA 0.034 nan 4.420 nan 0.000 0.263 301 P C 0.365 177.635 177.300 -0.049 0.000 1.247 301 P CA 0.370 63.439 63.100 -0.051 0.000 0.876 301 P CB 0.509 32.189 31.700 -0.034 0.000 0.928 302 G N 2.195 110.964 108.800 -0.052 0.000 4.018 302 G HA2 -0.174 3.969 3.960 0.305 0.000 0.195 302 G HA3 -0.174 3.969 3.960 0.305 0.000 0.195 302 G C 0.893 175.757 174.900 -0.060 0.000 1.019 302 G CA 0.561 45.628 45.100 -0.054 0.000 0.871 302 G HN 0.515 nan 8.290 nan 0.000 0.339 303 T N 1.192 115.698 114.554 -0.081 0.000 2.754 303 T HA 0.384 4.917 4.350 0.305 0.000 0.238 303 T C 1.415 176.109 174.700 -0.010 0.000 1.091 303 T CA 2.050 64.106 62.100 -0.073 0.000 1.358 303 T CB -0.324 68.466 68.868 -0.131 0.000 1.006 303 T HN 0.644 nan 8.240 nan 0.000 0.411 304 M N 1.560 121.168 119.600 0.013 0.000 2.724 304 M HA 0.632 5.295 4.480 0.305 0.000 0.310 304 M C 0.198 176.523 176.300 0.042 0.000 1.217 304 M CA -0.882 54.449 55.300 0.051 0.000 0.894 304 M CB 1.225 33.889 32.600 0.106 0.000 1.719 304 M HN 0.465 nan 8.290 nan 0.000 0.479 305 S N 0.555 116.287 115.700 0.053 0.000 2.608 305 S HA 0.366 5.019 4.470 0.305 0.000 0.261 305 S C -2.020 172.623 174.600 0.072 0.000 1.314 305 S CA -0.688 57.540 58.200 0.048 0.000 0.992 305 S CB 0.270 63.493 63.200 0.039 0.000 0.935 305 S HN 0.638 nan 8.310 nan 0.000 0.564 306 P HA -0.158 nan 4.420 nan 0.000 0.216 306 P C 1.404 178.743 177.300 0.064 0.000 1.157 306 P CA 1.737 64.878 63.100 0.068 0.000 0.880 306 P CB -0.032 31.695 31.700 0.046 0.000 0.791 307 E N -0.685 119.543 120.200 0.046 0.000 2.153 307 E HA -0.141 4.392 4.350 0.305 0.000 0.194 307 E C 1.872 178.495 176.600 0.038 0.000 0.988 307 E CA 1.190 57.609 56.400 0.032 0.000 0.811 307 E CB -0.748 28.967 29.700 0.024 0.000 0.746 307 E HN 0.091 nan 8.360 nan 0.000 0.466 308 A N 0.232 123.091 122.820 0.065 0.000 1.835 308 A HA -0.139 4.364 4.320 0.305 0.000 0.215 308 A C 1.867 179.527 177.584 0.127 0.000 1.199 308 A CA 1.257 53.344 52.037 0.084 0.000 0.615 308 A CB -0.871 18.189 19.000 0.099 0.000 0.838 308 A HN 0.442 nan 8.150 nan 0.000 0.444 309 F N -0.511 119.428 119.950 -0.020 0.000 2.804 309 F HA 0.330 5.037 4.527 0.301 0.000 0.303 309 F C 0.488 176.264 175.800 -0.040 0.000 1.154 309 F CA 0.044 58.025 58.000 -0.031 0.000 1.401 309 F CB 0.010 39.002 39.000 -0.014 0.000 1.106 309 F HN 0.032 nan 8.300 nan 0.000 0.568 310 L N 0.219 121.417 121.223 -0.041 0.000 3.096 310 L HA 0.220 4.743 4.340 0.305 0.000 0.272 310 L C 1.237 178.051 176.870 -0.093 0.000 1.311 310 L CA 0.165 54.937 54.840 -0.113 0.000 0.943 310 L CB 0.326 42.354 42.059 -0.052 0.000 1.348 310 L HN 0.061 nan 8.230 nan 0.000 0.562 311 Q N 0.346 120.080 119.800 -0.110 0.000 2.387 311 Q HA -0.003 4.520 4.340 0.305 0.000 0.208 311 Q C 1.757 177.679 176.000 -0.129 0.000 0.935 311 Q CA 0.948 56.699 55.803 -0.087 0.000 0.891 311 Q CB 0.508 29.214 28.738 -0.054 0.000 1.007 311 Q HN 0.624 nan 8.270 nan 0.000 0.548 312 E N -0.009 120.072 120.200 -0.198 0.000 2.482 312 E HA 0.098 4.631 4.350 0.305 0.000 0.200 312 E C 0.881 177.317 176.600 -0.274 0.000 1.147 312 E CA 0.804 57.067 56.400 -0.228 0.000 0.912 312 E CB -0.460 29.075 29.700 -0.275 0.000 0.938 312 E HN 0.460 nan 8.360 nan 0.000 0.519 313 A N -1.042 121.626 122.820 -0.254 0.000 2.074 313 A HA 0.236 4.739 4.320 0.305 0.000 0.200 313 A C 2.100 179.557 177.584 -0.212 0.000 1.335 313 A CA 0.885 52.754 52.037 -0.279 0.000 0.922 313 A CB 0.261 19.086 19.000 -0.291 0.000 0.972 313 A HN 0.348 nan 8.150 nan 0.000 0.475 314 Q N 0.456 120.178 119.800 -0.130 0.000 2.096 314 Q HA -0.199 4.324 4.340 0.305 0.000 0.208 314 Q C 2.130 178.102 176.000 -0.045 0.000 0.993 314 Q CA 2.960 58.725 55.803 -0.063 0.000 0.862 314 Q CB -0.504 28.216 28.738 -0.030 0.000 0.915 314 Q HN 0.717 nan 8.270 nan 0.000 0.416 315 V N -3.179 116.703 119.914 -0.054 0.000 2.273 315 V HA -0.104 4.199 4.120 0.305 0.000 0.242 315 V C 1.983 178.006 176.094 -0.118 0.000 1.035 315 V CA 1.408 63.681 62.300 -0.046 0.000 1.013 315 V CB -0.660 31.163 31.823 -0.000 0.000 0.652 315 V HN 0.287 nan 8.190 nan 0.000 0.452 316 M N 0.091 119.590 119.600 -0.168 0.000 2.530 316 M HA -0.123 4.540 4.480 0.305 0.000 0.261 316 M C 2.036 178.190 176.300 -0.244 0.000 1.067 316 M CA 1.636 56.813 55.300 -0.204 0.000 1.071 316 M CB -0.750 31.699 32.600 -0.252 0.000 1.405 316 M HN 0.515 nan 8.290 nan 0.000 0.478 317 K N 0.001 120.250 120.400 -0.252 0.000 2.005 317 K HA -0.121 4.383 4.320 0.305 0.000 0.206 317 K C 2.018 178.680 176.600 0.103 0.000 1.044 317 K CA 1.032 57.225 56.287 -0.156 0.000 0.942 317 K CB -0.041 32.396 32.500 -0.105 0.000 0.727 317 K HN -0.011 nan 8.250 nan 0.000 0.439 318 K N 1.057 121.491 120.400 0.058 0.000 2.063 318 K HA -0.050 4.453 4.320 0.305 0.000 0.208 318 K C 0.268 176.908 176.600 0.066 0.000 1.048 318 K CA 0.941 57.271 56.287 0.072 0.000 0.928 318 K CB -0.103 32.419 32.500 0.036 0.000 0.713 318 K HN 0.017 nan 8.250 nan 0.000 0.442 319 L N 2.091 123.321 121.223 0.013 0.000 2.363 319 L HA 0.196 4.719 4.340 0.305 0.000 0.286 319 L C 0.011 176.941 176.870 0.101 0.000 1.106 319 L CA -0.267 54.626 54.840 0.089 0.000 0.859 319 L CB 0.541 42.596 42.059 -0.007 0.000 1.223 319 L HN 0.083 nan 8.230 nan 0.000 0.446 320 R N 2.812 123.376 120.500 0.107 0.000 2.343 320 R HA 0.491 5.014 4.340 0.305 0.000 0.320 320 R C -1.332 174.847 176.300 -0.200 0.000 0.956 320 R CA -0.655 55.452 56.100 0.012 0.000 0.836 320 R CB 0.983 31.321 30.300 0.064 0.000 1.151 320 R HN 0.538 nan 8.270 nan 0.000 0.450 321 H N 1.529 120.363 119.070 -0.394 0.000 3.038 321 H HA 0.110 4.843 4.556 0.295 0.000 0.362 321 H C 0.162 175.335 175.328 -0.259 0.000 1.167 321 H CA -0.559 55.161 56.048 -0.547 0.000 1.197 321 H CB 1.803 30.921 29.762 -1.074 0.000 1.840 321 H HN 0.652 nan 8.280 nan 0.000 0.540 322 E N 1.830 121.644 120.200 -0.644 0.000 2.208 322 E HA -0.180 4.354 4.350 0.305 0.000 0.202 322 E C 0.305 176.686 176.600 -0.365 0.000 1.014 322 E CA 1.280 57.413 56.400 -0.445 0.000 0.819 322 E CB 0.302 29.739 29.700 -0.438 0.000 0.735 322 E HN 0.402 nan 8.360 nan 0.000 0.469 323 K N -0.457 119.657 120.400 -0.477 0.000 2.413 323 K HA 0.169 4.672 4.320 0.305 0.000 0.204 323 K C -0.097 176.450 176.600 -0.089 0.000 1.041 323 K CA -0.257 55.903 56.287 -0.212 0.000 1.082 323 K CB 0.632 33.041 32.500 -0.151 0.000 0.871 323 K HN -0.035 nan 8.250 nan 0.000 0.535 324 L N 1.285 122.459 121.223 -0.082 0.000 2.309 324 L HA 0.249 4.772 4.340 0.305 0.000 0.282 324 L C -0.073 176.755 176.870 -0.069 0.000 1.036 324 L CA -0.753 54.062 54.840 -0.042 0.000 0.806 324 L CB 1.639 43.700 42.059 0.003 0.000 1.220 324 L HN -0.228 nan 8.230 nan 0.000 0.429 325 V N 3.315 123.186 119.914 -0.071 0.000 2.493 325 V HA 0.043 4.346 4.120 0.305 0.000 0.292 325 V C 0.347 176.384 176.094 -0.096 0.000 1.016 325 V CA -0.326 61.922 62.300 -0.088 0.000 1.097 325 V CB 0.694 32.462 31.823 -0.092 0.000 0.947 325 V HN 0.722 nan 8.190 nan 0.000 0.479 326 Q N 4.319 124.065 119.800 -0.089 0.000 2.294 326 Q HA 0.329 4.852 4.340 0.305 0.000 0.257 326 Q C -0.697 175.239 176.000 -0.106 0.000 0.955 326 Q CA -0.490 55.292 55.803 -0.035 0.000 0.936 326 Q CB 1.168 29.974 28.738 0.113 0.000 1.188 326 Q HN 0.644 nan 8.270 nan 0.000 0.420 327 L N 5.472 126.627 121.223 -0.113 0.000 2.499 327 L HA 0.004 4.527 4.340 0.305 0.000 0.273 327 L C -0.425 176.497 176.870 0.086 0.000 1.195 327 L CA 0.970 55.692 54.840 -0.196 0.000 0.882 327 L CB 0.044 41.843 42.059 -0.434 0.000 1.133 327 L HN 0.717 nan 8.230 nan 0.000 0.483 328 Y N 4.413 124.678 120.300 -0.060 0.000 2.396 328 Y HA 0.608 5.346 4.550 0.314 0.000 0.292 328 Y C 0.988 176.941 175.900 0.089 0.000 1.128 328 Y CA -0.048 58.094 58.100 0.070 0.000 1.194 328 Y CB -0.192 38.225 38.460 -0.072 0.000 1.124 328 Y HN 0.720 nan 8.280 nan 0.000 0.543 329 A N -0.534 122.289 122.820 0.004 0.000 2.594 329 A HA 0.520 5.024 4.320 0.305 0.000 0.301 329 A C -1.219 176.277 177.584 -0.146 0.000 1.022 329 A CA -0.232 51.791 52.037 -0.023 0.000 0.738 329 A CB 0.052 18.860 19.000 -0.321 0.000 1.263 329 A HN 0.112 nan 8.150 nan 0.000 0.409 330 V N -0.780 119.089 119.914 -0.076 0.000 3.177 330 V HA 0.975 5.278 4.120 0.305 0.000 0.319 330 V C -0.604 175.485 176.094 -0.009 0.000 1.125 330 V CA -0.779 61.477 62.300 -0.073 0.000 1.029 330 V CB 1.895 33.655 31.823 -0.104 0.000 1.119 330 V HN 1.316 nan 8.190 nan 0.000 0.452 331 V N 2.079 122.013 119.914 0.034 0.000 2.462 331 V HA 0.370 4.673 4.120 0.305 0.000 0.288 331 V C 0.749 176.894 176.094 0.086 0.000 1.020 331 V CA 0.466 62.809 62.300 0.071 0.000 0.857 331 V CB 0.581 32.468 31.823 0.106 0.000 1.013 331 V HN 1.103 nan 8.190 nan 0.000 0.431 332 S N 2.475 118.211 115.700 0.059 0.000 2.336 332 S HA 0.006 4.659 4.470 0.305 0.000 0.216 332 S C 0.781 175.416 174.600 0.058 0.000 1.032 332 S CA 0.174 58.402 58.200 0.048 0.000 0.973 332 S CB -0.070 63.151 63.200 0.035 0.000 0.888 332 S HN 0.757 nan 8.310 nan 0.000 0.455 333 E N 2.950 123.185 120.200 0.058 0.000 2.498 333 E HA 0.025 4.558 4.350 0.305 0.000 0.252 333 E C -0.224 176.418 176.600 0.071 0.000 1.025 333 E CA -0.118 56.315 56.400 0.056 0.000 0.938 333 E CB 0.199 29.928 29.700 0.048 0.000 0.947 333 E HN 0.480 nan 8.360 nan 0.000 0.478 334 E N 5.179 125.414 120.200 0.060 0.000 2.438 334 E HA 0.076 4.610 4.350 0.305 0.000 0.261 334 E C -1.872 174.771 176.600 0.071 0.000 1.103 334 E CA -1.433 55.002 56.400 0.058 0.000 0.959 334 E CB -0.317 29.401 29.700 0.030 0.000 0.958 334 E HN 0.330 nan 8.360 nan 0.000 0.447 335 P HA 0.061 nan 4.420 nan 0.000 0.268 335 P C -0.446 176.886 177.300 0.054 0.000 1.205 335 P CA 0.271 63.393 63.100 0.037 0.000 0.771 335 P CB 0.514 32.244 31.700 0.050 0.000 0.858 336 I N 2.891 123.415 120.570 -0.077 0.000 2.532 336 I HA 0.205 4.558 4.170 0.305 0.000 0.292 336 I C -0.197 175.791 176.117 -0.216 0.000 1.014 336 I CA -0.447 60.853 61.300 -0.001 0.000 1.340 336 I CB 0.299 38.352 38.000 0.089 0.000 1.422 336 I HN 0.298 nan 8.210 nan 0.000 0.528 337 Y N 5.346 125.667 120.300 0.034 0.000 2.315 337 Y HA 0.456 5.189 4.550 0.305 0.000 0.324 337 Y C -0.273 175.611 175.900 -0.026 0.000 1.062 337 Y CA -0.570 57.537 58.100 0.012 0.000 1.159 337 Y CB 1.147 39.590 38.460 -0.029 0.000 1.145 337 Y HN 0.310 nan 8.280 nan 0.000 0.442 338 I N 4.454 125.071 120.570 0.078 0.000 2.352 338 I HA 0.314 4.667 4.170 0.305 0.000 0.290 338 I C -0.455 175.647 176.117 -0.025 0.000 1.036 338 I CA -0.769 60.507 61.300 -0.039 0.000 1.336 338 I CB 0.727 38.648 38.000 -0.132 0.000 1.407 338 I HN 0.244 nan 8.210 nan 0.000 0.497 339 V N 5.887 125.749 119.914 -0.087 0.000 2.394 339 V HA 0.466 4.770 4.120 0.305 0.000 0.282 339 V C 0.440 176.443 176.094 -0.151 0.000 1.031 339 V CA -0.284 61.957 62.300 -0.099 0.000 0.881 339 V CB 1.512 33.218 31.823 -0.194 0.000 0.982 339 V HN 0.926 nan 8.190 nan 0.000 0.451 340 T N 1.192 115.640 114.554 -0.177 0.000 2.693 340 T HA 0.600 5.133 4.350 0.305 0.000 0.278 340 T C -0.314 174.006 174.700 -0.634 0.000 0.994 340 T CA -0.841 61.040 62.100 -0.366 0.000 1.033 340 T CB 1.716 70.435 68.868 -0.249 0.000 1.342 340 T HN 0.764 nan 8.240 nan 0.000 0.538 341 E N 0.340 120.027 120.200 -0.855 0.000 2.373 341 E HA 0.209 4.742 4.350 0.305 0.000 0.267 341 E C -1.213 175.302 176.600 -0.142 0.000 1.032 341 E CA -0.855 55.126 56.400 -0.699 0.000 0.889 341 E CB 0.257 29.690 29.700 -0.445 0.000 0.984 341 E HN 0.548 nan 8.360 nan 0.000 0.425 342 Y N 3.669 123.903 120.300 -0.110 0.000 2.335 342 Y HA 0.163 4.899 4.550 0.311 0.000 0.331 342 Y C -0.576 175.303 175.900 -0.035 0.000 1.094 342 Y CA -0.971 57.109 58.100 -0.034 0.000 1.253 342 Y CB 0.794 39.272 38.460 0.031 0.000 1.203 342 Y HN 0.505 nan 8.280 nan 0.000 0.508 343 M N 6.964 126.269 119.600 -0.492 0.000 2.114 343 M HA 0.198 4.861 4.480 0.305 0.000 0.332 343 M C 0.232 176.036 176.300 -0.826 0.000 1.014 343 M CA -0.324 54.680 55.300 -0.494 0.000 0.956 343 M CB 1.159 33.596 32.600 -0.273 0.000 1.551 343 M HN 0.703 nan 8.290 nan 0.000 0.427 344 N N 1.426 119.705 118.700 -0.702 0.000 2.276 344 N HA 0.035 4.958 4.740 0.305 0.000 0.212 344 N C -0.020 175.335 175.510 -0.257 0.000 1.127 344 N CA -0.187 52.507 53.050 -0.593 0.000 0.834 344 N CB 0.611 38.923 38.487 -0.293 0.000 1.014 344 N HN 0.361 nan 8.380 nan 0.000 0.491 345 K N 0.533 120.778 120.400 -0.257 0.000 2.469 345 K HA 0.243 4.746 4.320 0.305 0.000 0.204 345 K C 0.894 177.446 176.600 -0.081 0.000 1.047 345 K CA 0.152 56.343 56.287 -0.159 0.000 1.072 345 K CB 1.105 33.398 32.500 -0.346 0.000 0.863 345 K HN 0.341 nan 8.250 nan 0.000 0.530 346 G N 1.888 110.621 108.800 -0.111 0.000 2.698 346 G HA2 -0.309 3.834 3.960 0.305 0.000 0.233 346 G HA3 -0.309 3.834 3.960 0.305 0.000 0.233 346 G C -0.062 174.820 174.900 -0.031 0.000 1.352 346 G CA -0.177 44.896 45.100 -0.045 0.000 0.879 346 G HN 0.326 nan 8.290 nan 0.000 0.567 347 S N -0.929 114.774 115.700 0.004 0.000 2.563 347 S HA 0.250 4.904 4.470 0.305 0.000 0.269 347 S C 1.795 176.430 174.600 0.057 0.000 1.364 347 S CA 0.347 58.555 58.200 0.014 0.000 1.010 347 S CB 0.963 64.171 63.200 0.013 0.000 0.877 347 S HN 1.381 nan 8.310 nan 0.000 0.549 348 L N 0.342 121.599 121.223 0.057 0.000 2.046 348 L HA -0.096 4.427 4.340 0.305 0.000 0.208 348 L C 2.441 179.396 176.870 0.141 0.000 1.077 348 L CA 1.278 56.188 54.840 0.117 0.000 0.747 348 L CB -0.461 41.653 42.059 0.091 0.000 0.896 348 L HN 0.774 nan 8.230 nan 0.000 0.432 349 L N 0.069 121.342 121.223 0.083 0.000 1.989 349 L HA -0.286 4.237 4.340 0.305 0.000 0.211 349 L C 2.075 178.989 176.870 0.072 0.000 1.071 349 L CA 2.034 56.916 54.840 0.069 0.000 0.749 349 L CB -0.757 41.325 42.059 0.038 0.000 0.890 349 L HN 0.264 nan 8.230 nan 0.000 0.431 350 D N -0.947 119.500 120.400 0.078 0.000 2.106 350 D HA -0.278 4.545 4.640 0.305 0.000 0.191 350 D C 2.040 178.405 176.300 0.108 0.000 0.997 350 D CA 1.745 55.792 54.000 0.080 0.000 0.834 350 D CB -0.545 40.305 40.800 0.083 0.000 0.956 350 D HN 0.372 nan 8.370 nan 0.000 0.448 351 F N 1.023 120.975 119.950 0.004 0.000 2.120 351 F HA -0.166 4.542 4.527 0.302 0.000 0.300 351 F C 1.947 177.756 175.800 0.015 0.000 1.095 351 F CA 0.922 58.926 58.000 0.008 0.000 1.249 351 F CB -0.305 38.697 39.000 0.002 0.000 0.995 351 F HN -0.037 nan 8.300 nan 0.000 0.480 352 L N -0.047 121.109 121.223 -0.112 0.000 2.509 352 L HA 0.090 4.613 4.340 0.305 0.000 0.222 352 L C 1.804 178.584 176.870 -0.149 0.000 1.123 352 L CA 1.322 56.046 54.840 -0.193 0.000 0.856 352 L CB -0.794 41.264 42.059 -0.001 0.000 0.985 352 L HN 0.146 nan 8.230 nan 0.000 0.456 353 K N -1.516 118.827 120.400 -0.096 0.000 2.373 353 K HA 0.284 4.788 4.320 0.305 0.000 0.200 353 K C 0.910 177.471 176.600 -0.065 0.000 1.054 353 K CA 0.384 56.637 56.287 -0.057 0.000 1.065 353 K CB 0.462 32.958 32.500 -0.008 0.000 0.886 353 K HN 0.378 nan 8.250 nan 0.000 0.546 354 G N 0.135 108.882 108.800 -0.088 0.000 2.857 354 G HA2 0.015 4.159 3.960 0.305 0.000 0.217 354 G HA3 0.015 4.159 3.960 0.305 0.000 0.217 354 G C 0.297 175.144 174.900 -0.088 0.000 1.357 354 G CA -0.237 44.826 45.100 -0.062 0.000 1.033 354 G HN 0.179 nan 8.290 nan 0.000 0.571 355 E N -1.020 119.159 120.200 -0.035 0.000 2.033 355 E HA -0.181 4.353 4.350 0.305 0.000 0.199 355 E C 2.358 178.967 176.600 0.015 0.000 1.011 355 E CA 2.046 58.447 56.400 0.002 0.000 0.815 355 E CB -0.388 29.346 29.700 0.058 0.000 0.755 355 E HN 0.383 nan 8.360 nan 0.000 0.451 356 T N 0.029 114.586 114.554 0.004 0.000 2.759 356 T HA -0.147 4.386 4.350 0.305 0.000 0.269 356 T C 1.636 176.237 174.700 -0.165 0.000 1.042 356 T CA 1.088 63.191 62.100 0.006 0.000 1.140 356 T CB -0.812 67.993 68.868 -0.106 0.000 0.864 356 T HN 0.494 nan 8.240 nan 0.000 0.455 357 G N 2.595 111.195 108.800 -0.334 0.000 2.606 357 G HA2 -0.385 3.759 3.960 0.305 0.000 0.221 357 G HA3 -0.385 3.759 3.960 0.305 0.000 0.221 357 G C 1.415 176.185 174.900 -0.217 0.000 1.152 357 G CA 1.663 46.575 45.100 -0.313 0.000 0.765 357 G HN 0.695 nan 8.290 nan 0.000 0.595 358 K N -0.863 119.375 120.400 -0.269 0.000 2.283 358 K HA -0.015 4.488 4.320 0.305 0.000 0.202 358 K C 1.954 178.327 176.600 -0.379 0.000 1.048 358 K CA 1.271 57.350 56.287 -0.346 0.000 0.948 358 K CB -0.356 31.876 32.500 -0.447 0.000 0.742 358 K HN 0.408 nan 8.250 nan 0.000 0.458 359 Y N 1.614 121.877 120.300 -0.062 0.000 2.519 359 Y HA 0.198 4.930 4.550 0.304 0.000 0.287 359 Y C 0.572 176.459 175.900 -0.022 0.000 1.128 359 Y CA -0.360 57.719 58.100 -0.034 0.000 1.282 359 Y CB -0.116 38.328 38.460 -0.026 0.000 1.027 359 Y HN -0.108 nan 8.280 nan 0.000 0.551 360 L N 1.564 122.827 121.223 0.067 0.000 2.453 360 L HA 0.170 4.693 4.340 0.305 0.000 0.272 360 L C 0.520 177.419 176.870 0.048 0.000 1.182 360 L CA 0.052 54.923 54.840 0.051 0.000 0.858 360 L CB 0.276 42.343 42.059 0.013 0.000 1.120 360 L HN 0.009 nan 8.230 nan 0.000 0.474 361 R N 1.408 121.947 120.500 0.066 0.000 3.084 361 R HA 0.361 4.885 4.340 0.305 0.000 0.234 361 R C 0.712 177.058 176.300 0.077 0.000 1.433 361 R CA -0.985 55.170 56.100 0.091 0.000 1.053 361 R CB 0.373 30.744 30.300 0.120 0.000 1.449 361 R HN 0.387 nan 8.270 nan 0.000 0.505 362 L N 2.118 123.409 121.223 0.112 0.000 2.027 362 L HA -0.011 4.512 4.340 0.305 0.000 0.206 362 L C -0.976 175.922 176.870 0.047 0.000 1.074 362 L CA 1.815 56.691 54.840 0.060 0.000 0.745 362 L CB -1.240 40.850 42.059 0.050 0.000 0.898 362 L HN 0.435 nan 8.230 nan 0.000 0.433 363 P HA -0.227 nan 4.420 nan 0.000 0.218 363 P C 1.346 178.642 177.300 -0.007 0.000 1.152 363 P CA 1.479 64.461 63.100 -0.197 0.000 0.857 363 P CB 0.078 31.507 31.700 -0.452 0.000 0.787 364 Q N -1.181 118.622 119.800 0.006 0.000 2.062 364 Q HA 0.000 4.523 4.340 0.305 0.000 0.196 364 Q C 2.183 178.218 176.000 0.058 0.000 0.967 364 Q CA 1.171 56.998 55.803 0.040 0.000 0.832 364 Q CB -1.065 27.708 28.738 0.059 0.000 0.899 364 Q HN 0.215 nan 8.270 nan 0.000 0.442 365 L N -0.551 120.701 121.223 0.048 0.000 2.131 365 L HA -0.150 4.373 4.340 0.305 0.000 0.210 365 L C 2.069 178.949 176.870 0.017 0.000 1.092 365 L CA 0.606 55.468 54.840 0.037 0.000 0.759 365 L CB -0.445 41.623 42.059 0.015 0.000 0.903 365 L HN 0.091 nan 8.230 nan 0.000 0.435 366 V N -0.095 119.822 119.914 0.004 0.000 2.323 366 V HA -0.304 3.999 4.120 0.305 0.000 0.244 366 V C 2.164 178.279 176.094 0.035 0.000 1.041 366 V CA 2.096 64.373 62.300 -0.038 0.000 1.025 366 V CB -0.479 31.271 31.823 -0.121 0.000 0.656 366 V HN 0.478 nan 8.190 nan 0.000 0.451 367 D N -0.046 120.395 120.400 0.069 0.000 2.116 367 D HA -0.254 4.570 4.640 0.305 0.000 0.193 367 D C 2.226 178.571 176.300 0.075 0.000 0.998 367 D CA 2.055 56.099 54.000 0.072 0.000 0.836 367 D CB -0.133 40.704 40.800 0.061 0.000 0.951 367 D HN 0.354 nan 8.370 nan 0.000 0.449 368 M N 0.293 119.937 119.600 0.073 0.000 2.106 368 M HA -0.179 4.485 4.480 0.305 0.000 0.259 368 M C 2.550 178.916 176.300 0.110 0.000 1.068 368 M CA 1.783 57.132 55.300 0.081 0.000 1.100 368 M CB -0.949 31.704 32.600 0.088 0.000 1.351 368 M HN 0.179 nan 8.290 nan 0.000 0.404 369 S N 0.809 116.579 115.700 0.116 0.000 2.383 369 S HA -0.011 4.642 4.470 0.305 0.000 0.227 369 S C 2.155 176.955 174.600 0.333 0.000 1.026 369 S CA 0.935 59.251 58.200 0.194 0.000 0.981 369 S CB -0.485 62.782 63.200 0.111 0.000 0.818 369 S HN 0.450 nan 8.310 nan 0.000 0.472 370 A N 1.494 124.445 122.820 0.217 0.000 1.940 370 A HA -0.127 4.377 4.320 0.305 0.000 0.219 370 A C 2.326 180.009 177.584 0.164 0.000 1.176 370 A CA 1.645 53.794 52.037 0.187 0.000 0.631 370 A CB -0.828 18.242 19.000 0.116 0.000 0.814 370 A HN 0.717 nan 8.150 nan 0.000 0.446 371 Q N -0.646 119.235 119.800 0.135 0.000 2.046 371 Q HA -0.067 4.456 4.340 0.305 0.000 0.200 371 Q C 2.019 178.094 176.000 0.126 0.000 0.975 371 Q CA 1.474 57.335 55.803 0.097 0.000 0.836 371 Q CB -0.313 28.457 28.738 0.053 0.000 0.896 371 Q HN 0.732 nan 8.270 nan 0.000 0.428 372 I N 0.756 121.440 120.570 0.190 0.000 2.208 372 I HA -0.295 4.058 4.170 0.305 0.000 0.245 372 I C 2.338 178.588 176.117 0.220 0.000 1.097 372 I CA 1.157 62.594 61.300 0.229 0.000 1.363 372 I CB -0.305 37.900 38.000 0.340 0.000 1.051 372 I HN 0.168 nan 8.210 nan 0.000 0.413 373 A N -0.732 122.249 122.820 0.268 0.000 1.968 373 A HA -0.168 4.335 4.320 0.305 0.000 0.217 373 A C 2.441 180.091 177.584 0.111 0.000 1.169 373 A CA 1.676 53.792 52.037 0.131 0.000 0.638 373 A CB -0.636 18.393 19.000 0.048 0.000 0.812 373 A HN 0.358 nan 8.150 nan 0.000 0.446 374 S N -0.452 115.330 115.700 0.138 0.000 2.383 374 S HA -0.069 4.584 4.470 0.305 0.000 0.229 374 S C 1.931 176.677 174.600 0.244 0.000 1.030 374 S CA 1.817 60.120 58.200 0.172 0.000 1.002 374 S CB -0.466 62.824 63.200 0.150 0.000 0.829 374 S HN 0.681 nan 8.310 nan 0.000 0.467 375 G N 0.688 109.594 108.800 0.176 0.000 2.396 375 G HA2 -0.037 4.106 3.960 0.305 0.000 0.214 375 G HA3 -0.037 4.106 3.960 0.305 0.000 0.214 375 G C 1.293 176.211 174.900 0.030 0.000 1.166 375 G CA 0.423 45.647 45.100 0.206 0.000 0.793 375 G HN 0.429 nan 8.290 nan 0.000 0.533 376 M N 1.274 120.771 119.600 -0.172 0.000 2.630 376 M HA 0.247 4.910 4.480 0.305 0.000 0.254 376 M C 2.485 178.514 176.300 -0.452 0.000 1.092 376 M CA 0.334 55.288 55.300 -0.578 0.000 1.087 376 M CB -0.444 31.311 32.600 -1.409 0.000 1.453 376 M HN 0.327 nan 8.290 nan 0.000 0.509 377 A N -1.539 121.226 122.820 -0.092 0.000 2.063 377 A HA -0.069 4.434 4.320 0.305 0.000 0.211 377 A C 1.979 179.565 177.584 0.002 0.000 1.177 377 A CA 0.164 52.234 52.037 0.056 0.000 0.759 377 A CB -0.550 18.528 19.000 0.131 0.000 0.857 377 A HN 0.406 nan 8.150 nan 0.000 0.468 378 Y N 0.981 121.162 120.300 -0.198 0.000 2.163 378 Y HA -0.165 4.560 4.550 0.292 0.000 0.288 378 Y C 2.199 177.973 175.900 -0.210 0.000 1.136 378 Y CA 1.924 59.822 58.100 -0.335 0.000 1.147 378 Y CB -0.464 37.529 38.460 -0.779 0.000 0.987 378 Y HN 0.044 nan 8.280 nan 0.000 0.509 379 V N 1.007 120.794 119.914 -0.211 0.000 2.233 379 V HA -0.424 3.879 4.120 0.305 0.000 0.252 379 V C 2.370 178.374 176.094 -0.151 0.000 1.063 379 V CA 2.441 64.599 62.300 -0.237 0.000 1.032 379 V CB -0.959 30.756 31.823 -0.181 0.000 0.645 379 V HN 0.532 nan 8.190 nan 0.000 0.446 380 E N -0.102 120.049 120.200 -0.082 0.000 2.048 380 E HA -0.304 4.229 4.350 0.305 0.000 0.202 380 E C 2.479 179.066 176.600 -0.022 0.000 1.021 380 E CA 2.056 58.467 56.400 0.019 0.000 0.825 380 E CB -0.168 29.600 29.700 0.113 0.000 0.756 380 E HN 0.501 nan 8.360 nan 0.000 0.454 381 R N -0.580 119.871 120.500 -0.082 0.000 2.105 381 R HA -0.121 4.403 4.340 0.305 0.000 0.239 381 R C 2.099 178.337 176.300 -0.103 0.000 1.135 381 R CA 1.557 57.606 56.100 -0.085 0.000 0.967 381 R CB -0.188 30.048 30.300 -0.107 0.000 0.861 381 R HN 0.343 nan 8.270 nan 0.000 0.442 382 M N 1.098 120.582 119.600 -0.193 0.000 2.682 382 M HA 0.018 4.681 4.480 0.305 0.000 0.235 382 M C -0.133 176.253 176.300 0.142 0.000 1.114 382 M CA 0.401 55.649 55.300 -0.087 0.000 1.053 382 M CB -0.724 31.702 32.600 -0.289 0.000 1.599 382 M HN 0.129 nan 8.290 nan 0.000 0.520 383 N N 0.608 119.349 118.700 0.068 0.000 2.727 383 N HA -0.227 4.697 4.740 0.305 0.000 0.249 383 N C -0.994 174.522 175.510 0.009 0.000 1.048 383 N CA 0.867 53.940 53.050 0.038 0.000 0.714 383 N CB -1.679 36.799 38.487 -0.016 0.000 0.959 383 N HN 0.370 nan 8.380 nan 0.000 0.544 384 Y N -0.798 119.453 120.300 -0.081 0.000 2.519 384 Y HA 0.655 5.386 4.550 0.302 0.000 0.324 384 Y C 0.899 176.789 175.900 -0.017 0.000 1.214 384 Y CA -0.723 57.339 58.100 -0.063 0.000 1.260 384 Y CB 1.306 39.701 38.460 -0.109 0.000 1.311 384 Y HN -0.132 nan 8.280 nan 0.000 0.505 385 V N 0.397 120.399 119.914 0.146 0.000 2.612 385 V HA 0.151 4.455 4.120 0.305 0.000 0.301 385 V C 0.182 176.386 176.094 0.183 0.000 1.059 385 V CA -0.818 61.572 62.300 0.150 0.000 0.886 385 V CB 1.379 33.275 31.823 0.121 0.000 1.007 385 V HN 0.998 nan 8.190 nan 0.000 0.426 386 H N 3.807 122.931 119.070 0.090 0.000 2.317 386 H HA 0.087 4.651 4.556 0.013 0.000 0.304 386 H C 1.369 176.712 175.328 0.026 0.000 1.067 386 H CA 1.527 57.608 56.048 0.055 0.000 1.352 386 H CB 0.257 30.052 29.762 0.056 0.000 1.398 386 H HN 0.688 nan 8.280 nan 0.000 0.510 387 R N -0.856 119.741 120.500 0.162 0.000 3.728 387 R HA -0.164 4.360 4.340 0.305 0.000 0.478 387 R C -0.911 175.350 176.300 -0.064 0.000 0.932 387 R CA 1.003 57.102 56.100 -0.002 0.000 1.317 387 R CB -1.426 28.698 30.300 -0.293 0.000 1.987 387 R HN 0.395 nan 8.270 nan 0.000 0.509 388 D N -0.068 120.230 120.400 -0.170 0.000 3.449 388 D HA 0.144 4.967 4.640 0.305 0.000 0.262 388 D C -1.609 174.481 176.300 -0.350 0.000 1.343 388 D CA -0.397 53.488 54.000 -0.192 0.000 0.787 388 D CB 0.435 41.110 40.800 -0.208 0.000 1.412 388 D HN 0.059 nan 8.370 nan 0.000 0.652 389 L N 3.143 124.270 121.223 -0.160 0.000 2.268 389 L HA 0.608 5.131 4.340 0.305 0.000 0.289 389 L C -0.312 176.579 176.870 0.035 0.000 1.064 389 L CA 0.316 55.120 54.840 -0.060 0.000 0.824 389 L CB -0.086 42.098 42.059 0.209 0.000 1.202 389 L HN 0.328 nan 8.230 nan 0.000 0.433 390 R N 3.285 123.733 120.500 -0.088 0.000 2.692 390 R HA 0.703 5.226 4.340 0.305 0.000 0.269 390 R C 0.444 176.686 176.300 -0.097 0.000 1.030 390 R CA -0.374 55.642 56.100 -0.139 0.000 0.882 390 R CB 0.550 30.417 30.300 -0.721 0.000 1.250 390 R HN 0.292 nan 8.270 nan 0.000 0.465 391 A N 1.229 124.035 122.820 -0.022 0.000 1.940 391 A HA -0.280 4.223 4.320 0.305 0.000 0.221 391 A C 2.194 179.767 177.584 -0.020 0.000 1.190 391 A CA 2.684 54.732 52.037 0.018 0.000 0.647 391 A CB -1.147 17.895 19.000 0.069 0.000 0.821 391 A HN 0.884 nan 8.150 nan 0.000 0.457 392 A N -0.524 122.240 122.820 -0.093 0.000 2.019 392 A HA -0.146 4.357 4.320 0.305 0.000 0.219 392 A C 1.536 179.079 177.584 -0.068 0.000 1.164 392 A CA 1.652 53.636 52.037 -0.088 0.000 0.644 392 A CB -0.425 18.482 19.000 -0.156 0.000 0.805 392 A HN 0.545 nan 8.150 nan 0.000 0.449 393 N N -0.321 118.330 118.700 -0.081 0.000 2.276 393 N HA 0.189 5.112 4.740 0.305 0.000 0.212 393 N C -0.520 175.003 175.510 0.021 0.000 1.127 393 N CA 0.149 53.175 53.050 -0.040 0.000 0.834 393 N CB 0.393 38.825 38.487 -0.091 0.000 1.014 393 N HN 0.250 nan 8.380 nan 0.000 0.491 394 I N 0.814 121.396 120.570 0.020 0.000 2.525 394 I HA 0.409 4.762 4.170 0.305 0.000 0.301 394 I C 0.269 176.387 176.117 0.002 0.000 0.992 394 I CA -0.985 60.336 61.300 0.035 0.000 1.162 394 I CB 1.520 39.553 38.000 0.054 0.000 1.332 394 I HN -0.193 nan 8.210 nan 0.000 0.458 395 L N 4.378 125.588 121.223 -0.023 0.000 2.341 395 L HA 0.738 5.262 4.340 0.305 0.000 0.267 395 L C -0.738 176.066 176.870 -0.110 0.000 1.009 395 L CA -0.843 53.957 54.840 -0.067 0.000 0.819 395 L CB 2.428 44.439 42.059 -0.080 0.000 1.323 395 L HN 0.203 nan 8.230 nan 0.000 0.425 396 V N 0.306 120.112 119.914 -0.180 0.000 2.914 396 V HA 0.930 5.234 4.120 0.305 0.000 0.314 396 V C 0.156 176.062 176.094 -0.312 0.000 1.084 396 V CA -0.379 61.752 62.300 -0.283 0.000 0.963 396 V CB 1.738 33.262 31.823 -0.498 0.000 1.025 396 V HN 0.910 nan 8.190 nan 0.000 0.432 397 G N 0.729 109.350 108.800 -0.299 0.000 2.911 397 G HA2 0.579 4.722 3.960 0.305 0.000 0.299 397 G HA3 0.579 4.722 3.960 0.305 0.000 0.299 397 G C -1.255 173.522 174.900 -0.204 0.000 1.283 397 G CA -0.548 44.406 45.100 -0.244 0.000 0.805 397 G HN 0.536 nan 8.290 nan 0.000 0.548 398 E N 0.672 120.795 120.200 -0.129 0.000 2.413 398 E HA 0.165 4.698 4.350 0.305 0.000 0.263 398 E C 0.855 177.413 176.600 -0.071 0.000 1.015 398 E CA 0.587 56.939 56.400 -0.081 0.000 0.916 398 E CB 0.158 29.834 29.700 -0.039 0.000 0.947 398 E HN 0.554 nan 8.360 nan 0.000 0.440 399 N N 3.561 122.232 118.700 -0.048 0.000 2.815 399 N HA -0.222 4.702 4.740 0.305 0.000 0.249 399 N C -0.475 175.014 175.510 -0.034 0.000 1.114 399 N CA 0.695 53.728 53.050 -0.028 0.000 0.717 399 N CB -0.690 37.783 38.487 -0.023 0.000 1.074 399 N HN 0.690 nan 8.380 nan 0.000 0.555 400 L N -1.805 119.383 121.223 -0.059 0.000 3.970 400 L HA -0.286 4.237 4.340 0.305 0.000 0.425 400 L C 0.180 177.009 176.870 -0.068 0.000 1.162 400 L CA 0.631 55.436 54.840 -0.060 0.000 0.968 400 L CB -1.620 40.466 42.059 0.045 0.000 1.896 400 L HN 0.080 nan 8.230 nan 0.000 1.006 401 V N -0.642 119.215 119.914 -0.095 0.000 2.811 401 V HA 0.080 4.383 4.120 0.305 0.000 0.302 401 V C 0.734 176.770 176.094 -0.097 0.000 1.063 401 V CA 0.050 62.303 62.300 -0.078 0.000 1.088 401 V CB 1.578 33.352 31.823 -0.081 0.000 0.982 401 V HN 0.415 nan 8.190 nan 0.000 0.485 402 C N 4.879 124.143 119.300 -0.059 0.000 2.432 402 C HA 0.486 5.130 4.460 0.305 0.000 0.334 402 C C -0.149 174.823 174.990 -0.031 0.000 1.155 402 C CA -1.402 57.590 59.018 -0.043 0.000 1.335 402 C CB 0.534 28.278 27.740 0.006 0.000 1.964 402 C HN 0.862 nan 8.230 nan 0.000 0.444 403 K N 2.395 122.768 120.400 -0.044 0.000 2.244 403 K HA 0.609 5.113 4.320 0.305 0.000 0.260 403 K C -0.334 176.261 176.600 -0.008 0.000 0.951 403 K CA -0.566 55.699 56.287 -0.038 0.000 0.826 403 K CB 2.003 34.463 32.500 -0.067 0.000 1.108 403 K HN 0.413 nan 8.250 nan 0.000 0.433 404 V N 2.032 121.954 119.914 0.013 0.000 2.999 404 V HA 0.330 4.634 4.120 0.305 0.000 0.307 404 V C 0.369 176.462 176.094 -0.001 0.000 1.084 404 V CA 0.887 63.209 62.300 0.037 0.000 1.155 404 V CB 0.889 32.715 31.823 0.005 0.000 0.975 404 V HN 1.095 nan 8.190 nan 0.000 0.490 405 A N 3.155 125.998 122.820 0.038 0.000 2.321 405 A HA 0.542 5.045 4.320 0.305 0.000 0.293 405 A C -1.096 176.527 177.584 0.065 0.000 0.978 405 A CA -0.247 51.792 52.037 0.003 0.000 0.550 405 A CB 0.399 19.374 19.000 -0.040 0.000 1.505 405 A HN 0.746 nan 8.150 nan 0.000 0.588 427 P HA 0.388 nan 4.420 nan 0.000 0.208 427 P C 0.900 178.410 177.300 0.350 0.000 1.863 427 P CA -0.013 63.265 63.100 0.297 0.000 1.037 427 P CB 0.650 32.444 31.700 0.156 0.000 1.881 428 I N 1.223 121.941 120.570 0.247 0.000 2.315 428 I HA -0.179 4.174 4.170 0.305 0.000 0.248 428 I C 1.872 178.083 176.117 0.157 0.000 1.117 428 I CA 1.223 62.610 61.300 0.145 0.000 1.404 428 I CB -0.307 37.722 38.000 0.048 0.000 1.071 428 I HN 0.230 nan 8.210 nan 0.000 0.419 429 K N -0.753 119.763 120.400 0.194 0.000 2.211 429 K HA -0.172 4.331 4.320 0.305 0.000 0.203 429 K C 1.776 178.416 176.600 0.067 0.000 1.050 429 K CA 1.097 57.403 56.287 0.032 0.000 0.945 429 K CB -0.025 32.343 32.500 -0.220 0.000 0.732 429 K HN 0.416 nan 8.250 nan 0.000 0.451 430 W N 1.009 122.455 121.300 0.244 0.000 3.211 430 W HA 0.118 4.983 4.660 0.340 0.000 0.292 430 W C 0.256 176.987 176.519 0.354 0.000 1.268 430 W CA -0.065 57.456 57.345 0.293 0.000 1.702 430 W CB 0.403 29.989 29.460 0.210 0.000 1.092 430 W HN -0.163 nan 8.180 nan 0.000 0.643 431 T N 1.068 115.866 114.554 0.408 0.000 2.867 431 T HA 0.529 5.062 4.350 0.305 0.000 0.282 431 T C 0.250 174.778 174.700 -0.286 0.000 1.000 431 T CA -0.361 61.843 62.100 0.173 0.000 1.042 431 T CB 1.937 70.902 68.868 0.161 0.000 0.973 431 T HN -0.059 nan 8.240 nan 0.000 0.465 432 A N 4.950 127.434 122.820 -0.561 0.000 2.425 432 A HA 0.411 4.915 4.320 0.305 0.000 0.242 432 A C -1.252 175.781 177.584 -0.918 0.000 1.077 432 A CA -1.085 50.191 52.037 -1.268 0.000 0.781 432 A CB -0.180 18.431 19.000 -0.647 0.000 1.020 432 A HN 0.535 nan 8.150 nan 0.000 0.494 433 P HA -0.252 nan 4.420 nan 0.000 0.213 433 P C 1.366 178.379 177.300 -0.479 0.000 1.170 433 P CA 1.848 64.587 63.100 -0.603 0.000 0.902 433 P CB -0.099 31.312 31.700 -0.481 0.000 0.789 434 E N 0.040 120.020 120.200 -0.366 0.000 2.284 434 E HA -0.220 4.313 4.350 0.305 0.000 0.200 434 E C 1.671 178.083 176.600 -0.313 0.000 1.008 434 E CA 1.911 58.188 56.400 -0.205 0.000 0.829 434 E CB -0.890 28.744 29.700 -0.110 0.000 0.744 434 E HN 0.222 nan 8.360 nan 0.000 0.491 435 A N 1.463 123.967 122.820 -0.527 0.000 1.924 435 A HA 0.419 4.922 4.320 0.305 0.000 0.211 435 A C 2.436 179.687 177.584 -0.555 0.000 1.198 435 A CA 0.931 52.457 52.037 -0.852 0.000 0.657 435 A CB -0.323 17.749 19.000 -1.546 0.000 0.852 435 A HN 0.351 nan 8.150 nan 0.000 0.454 436 A N -0.702 121.858 122.820 -0.433 0.000 2.070 436 A HA 0.108 4.612 4.320 0.305 0.000 0.220 436 A C 1.941 179.361 177.584 -0.273 0.000 1.159 436 A CA 1.536 53.410 52.037 -0.271 0.000 0.656 436 A CB -0.310 18.523 19.000 -0.277 0.000 0.800 436 A HN 0.462 nan 8.150 nan 0.000 0.453 437 L N -4.031 116.936 121.223 -0.426 0.000 2.641 437 L HA 0.173 4.696 4.340 0.305 0.000 0.207 437 L C 1.398 178.002 176.870 -0.444 0.000 1.049 437 L CA 0.318 54.813 54.840 -0.575 0.000 0.866 437 L CB 0.242 41.653 42.059 -1.080 0.000 1.264 437 L HN 0.363 nan 8.230 nan 0.000 0.483 438 Y N -0.034 120.202 120.300 -0.106 0.000 2.481 438 Y HA 0.428 5.161 4.550 0.306 0.000 0.247 438 Y C 1.595 177.459 175.900 -0.060 0.000 1.151 438 Y CA -0.272 57.783 58.100 -0.074 0.000 1.238 438 Y CB 0.012 38.423 38.460 -0.081 0.000 1.179 438 Y HN 0.191 nan 8.280 nan 0.000 0.524 439 G N 1.601 110.400 108.800 -0.002 0.000 2.198 439 G HA2 -0.345 3.798 3.960 0.305 0.000 0.260 439 G HA3 -0.345 3.798 3.960 0.305 0.000 0.260 439 G C 0.100 175.036 174.900 0.060 0.000 1.025 439 G CA -0.123 45.015 45.100 0.063 0.000 0.769 439 G HN 0.440 nan 8.290 nan 0.000 0.507 440 R N -0.154 120.289 120.500 -0.095 0.000 2.593 440 R HA 0.469 4.993 4.340 0.305 0.000 0.282 440 R C -0.483 175.716 176.300 -0.167 0.000 1.300 440 R CA -0.524 55.549 56.100 -0.044 0.000 1.221 440 R CB 0.139 30.425 30.300 -0.022 0.000 1.157 440 R HN 0.175 nan 8.270 nan 0.000 0.555 441 F N 1.785 121.755 119.950 0.033 0.000 2.438 441 F HA 0.203 4.911 4.527 0.302 0.000 0.356 441 F C 1.200 177.034 175.800 0.057 0.000 1.099 441 F CA 0.092 58.121 58.000 0.047 0.000 1.185 441 F CB 1.206 40.235 39.000 0.047 0.000 1.115 441 F HN 0.396 nan 8.300 nan 0.000 0.526 442 T N 0.110 114.786 114.554 0.204 0.000 2.841 442 T HA 0.332 4.865 4.350 0.305 0.000 0.296 442 T C 0.493 175.318 174.700 0.209 0.000 1.166 442 T CA -0.742 61.458 62.100 0.167 0.000 1.007 442 T CB 1.345 70.276 68.868 0.106 0.000 1.253 442 T HN 0.377 nan 8.240 nan 0.000 0.511 443 I N 0.791 121.480 120.570 0.197 0.000 2.423 443 I HA -0.072 4.281 4.170 0.305 0.000 0.254 443 I C 1.911 178.204 176.117 0.293 0.000 1.151 443 I CA 1.571 63.034 61.300 0.272 0.000 1.421 443 I CB -0.363 37.782 38.000 0.242 0.000 1.079 443 I HN 0.511 nan 8.210 nan 0.000 0.431 444 K N 0.029 120.540 120.400 0.186 0.000 2.103 444 K HA 0.000 4.504 4.320 0.305 0.000 0.204 444 K C 2.341 179.066 176.600 0.209 0.000 1.052 444 K CA 1.386 57.760 56.287 0.145 0.000 0.945 444 K CB -0.992 31.563 32.500 0.091 0.000 0.722 444 K HN 0.498 nan 8.250 nan 0.000 0.443 445 S N 1.141 116.960 115.700 0.198 0.000 2.474 445 S HA -0.125 4.528 4.470 0.305 0.000 0.235 445 S C 1.437 176.246 174.600 0.349 0.000 0.997 445 S CA 1.159 59.480 58.200 0.202 0.000 0.949 445 S CB -0.019 63.203 63.200 0.036 0.000 0.766 445 S HN 0.100 nan 8.310 nan 0.000 0.517 446 D N 1.128 121.769 120.400 0.401 0.000 2.162 446 D HA 0.041 4.865 4.640 0.305 0.000 0.203 446 D C 2.047 178.732 176.300 0.642 0.000 0.967 446 D CA 0.802 55.114 54.000 0.520 0.000 0.840 446 D CB -0.337 40.783 40.800 0.534 0.000 0.972 446 D HN 0.307 nan 8.370 nan 0.000 0.482 447 V N 1.093 121.280 119.914 0.455 0.000 2.392 447 V HA -0.219 4.085 4.120 0.305 0.000 0.249 447 V C 2.201 178.516 176.094 0.368 0.000 1.059 447 V CA 1.327 63.715 62.300 0.147 0.000 1.051 447 V CB -0.477 31.233 31.823 -0.187 0.000 0.658 447 V HN 0.422 nan 8.190 nan 0.000 0.455 448 W N 1.385 122.844 121.300 0.265 0.000 2.335 448 W HA -0.224 4.612 4.660 0.293 0.000 0.311 448 W C 2.499 179.292 176.519 0.456 0.000 1.213 448 W CA 2.257 59.818 57.345 0.360 0.000 1.274 448 W CB -0.554 29.070 29.460 0.274 0.000 1.148 448 W HN 0.403 nan 8.180 nan 0.000 0.498 449 S N 0.635 116.790 115.700 0.758 0.000 2.399 449 S HA -0.218 4.435 4.470 0.305 0.000 0.231 449 S C 1.553 176.473 174.600 0.534 0.000 1.022 449 S CA 1.387 59.983 58.200 0.660 0.000 0.983 449 S CB -1.121 62.426 63.200 0.579 0.000 0.803 449 S HN 0.306 nan 8.310 nan 0.000 0.480 450 F N 2.965 123.152 119.950 0.394 0.000 2.069 450 F HA -0.034 4.656 4.527 0.272 0.000 0.298 450 F C 2.423 178.348 175.800 0.209 0.000 1.113 450 F CA 1.404 59.596 58.000 0.321 0.000 1.214 450 F CB -1.108 38.093 39.000 0.336 0.000 0.978 450 F HN 0.229 nan 8.300 nan 0.000 0.474 451 G N 1.066 109.997 108.800 0.217 0.000 2.469 451 G HA2 -0.264 3.879 3.960 0.305 0.000 0.219 451 G HA3 -0.264 3.879 3.960 0.305 0.000 0.219 451 G C 1.641 176.718 174.900 0.296 0.000 1.150 451 G CA 1.179 46.260 45.100 -0.032 0.000 0.763 451 G HN 0.372 nan 8.290 nan 0.000 0.561 452 I N 0.629 121.476 120.570 0.462 0.000 2.208 452 I HA -0.098 4.255 4.170 0.305 0.000 0.245 452 I C 2.608 178.827 176.117 0.170 0.000 1.097 452 I CA 0.695 62.138 61.300 0.237 0.000 1.363 452 I CB -1.267 36.805 38.000 0.120 0.000 1.051 452 I HN 0.156 nan 8.210 nan 0.000 0.413 453 L N 0.870 122.211 121.223 0.197 0.000 2.131 453 L HA -0.137 4.387 4.340 0.305 0.000 0.210 453 L C 2.329 179.152 176.870 -0.079 0.000 1.092 453 L CA 1.593 56.491 54.840 0.097 0.000 0.759 453 L CB -0.742 41.337 42.059 0.033 0.000 0.903 453 L HN 0.131 nan 8.230 nan 0.000 0.435 454 L N -0.787 120.314 121.223 -0.203 0.000 2.083 454 L HA -0.214 4.309 4.340 0.305 0.000 0.209 454 L C 2.532 179.359 176.870 -0.073 0.000 1.083 454 L CA 1.756 56.478 54.840 -0.197 0.000 0.752 454 L CB -1.192 40.719 42.059 -0.246 0.000 0.899 454 L HN 0.517 nan 8.230 nan 0.000 0.433 455 T N -3.187 111.365 114.554 -0.004 0.000 2.788 455 T HA -0.181 4.352 4.350 0.305 0.000 0.268 455 T C 1.552 176.243 174.700 -0.014 0.000 1.044 455 T CA 1.202 63.294 62.100 -0.014 0.000 1.139 455 T CB -0.256 68.585 68.868 -0.045 0.000 0.867 455 T HN 0.409 nan 8.240 nan 0.000 0.454 456 E N 1.308 121.525 120.200 0.027 0.000 2.051 456 E HA -0.025 4.509 4.350 0.305 0.000 0.192 456 E C 2.321 178.938 176.600 0.029 0.000 0.991 456 E CA 1.260 57.699 56.400 0.064 0.000 0.799 456 E CB -0.421 29.372 29.700 0.155 0.000 0.748 456 E HN 0.482 nan 8.360 nan 0.000 0.449 457 L N 0.893 122.119 121.223 0.005 0.000 2.083 457 L HA -0.154 4.370 4.340 0.305 0.000 0.209 457 L C 2.460 179.322 176.870 -0.014 0.000 1.083 457 L CA 1.488 56.326 54.840 -0.004 0.000 0.752 457 L CB -0.614 41.429 42.059 -0.026 0.000 0.899 457 L HN 0.210 nan 8.230 nan 0.000 0.433 458 T N -3.871 110.668 114.554 -0.026 0.000 3.081 458 T HA -0.035 4.498 4.350 0.305 0.000 0.255 458 T C 1.517 176.204 174.700 -0.021 0.000 1.113 458 T CA 1.061 63.144 62.100 -0.027 0.000 1.082 458 T CB -0.183 68.659 68.868 -0.042 0.000 0.939 458 T HN 0.459 nan 8.240 nan 0.000 0.506 459 T N -1.063 113.478 114.554 -0.021 0.000 3.043 459 T HA 0.287 4.820 4.350 0.305 0.000 0.272 459 T C 0.332 175.020 174.700 -0.020 0.000 0.990 459 T CA -0.603 61.484 62.100 -0.023 0.000 0.897 459 T CB -0.334 68.517 68.868 -0.029 0.000 1.111 459 T HN 0.277 nan 8.240 nan 0.000 0.529 460 K N 1.039 121.429 120.400 -0.016 0.000 3.393 460 K HA -0.161 4.342 4.320 0.305 0.000 0.272 460 K C 0.930 177.521 176.600 -0.015 0.000 1.004 460 K CA 0.445 56.717 56.287 -0.025 0.000 0.764 460 K CB -2.006 30.463 32.500 -0.052 0.000 1.373 460 K HN 0.963 nan 8.250 nan 0.000 0.458 461 G N -0.375 108.434 108.800 0.016 0.000 2.296 461 G HA2 -0.207 3.937 3.960 0.305 0.000 0.188 461 G HA3 -0.207 3.937 3.960 0.305 0.000 0.188 461 G C -0.126 174.814 174.900 0.066 0.000 1.000 461 G CA -0.419 44.705 45.100 0.040 0.000 0.672 461 G HN 0.163 nan 8.290 nan 0.000 0.483 462 R N 0.931 121.457 120.500 0.043 0.000 2.590 462 R HA 0.455 4.978 4.340 0.305 0.000 0.274 462 R C 0.775 177.113 176.300 0.063 0.000 1.061 462 R CA -0.408 55.715 56.100 0.039 0.000 1.081 462 R CB 0.596 30.897 30.300 0.002 0.000 0.984 462 R HN 0.177 nan 8.270 nan 0.000 0.448 463 V N 6.083 126.041 119.914 0.073 0.000 2.673 463 V HA 0.021 4.324 4.120 0.305 0.000 0.303 463 V C -1.430 174.607 176.094 -0.095 0.000 1.046 463 V CA -0.701 61.636 62.300 0.061 0.000 1.126 463 V CB 0.517 32.389 31.823 0.082 0.000 0.934 463 V HN 0.681 nan 8.190 nan 0.000 0.487 464 P HA 0.121 nan 4.420 nan 0.000 0.272 464 P C -0.873 176.282 177.300 -0.242 0.000 1.240 464 P CA -0.135 62.695 63.100 -0.451 0.000 0.791 464 P CB 0.093 31.309 31.700 -0.806 0.000 0.978 465 Y N -2.411 117.799 120.300 -0.150 0.000 3.018 465 Y HA -0.151 4.581 4.550 0.303 0.000 0.181 465 Y C -1.643 174.221 175.900 -0.060 0.000 1.542 465 Y CA -0.395 57.661 58.100 -0.073 0.000 0.975 465 Y CB -2.837 35.571 38.460 -0.087 0.000 1.379 465 Y HN 0.377 nan 8.280 nan 0.000 0.423 466 P HA 0.208 nan 4.420 nan 0.000 0.267 466 P C 1.113 178.430 177.300 0.028 0.000 1.205 466 P CA 1.431 64.545 63.100 0.024 0.000 0.765 466 P CB 1.247 32.949 31.700 0.004 0.000 0.828 467 G N 2.495 111.307 108.800 0.019 0.000 2.249 467 G HA2 -0.259 3.885 3.960 0.305 0.000 0.273 467 G HA3 -0.259 3.885 3.960 0.305 0.000 0.273 467 G C -0.022 174.878 174.900 -0.000 0.000 1.036 467 G CA -0.017 45.088 45.100 0.008 0.000 0.824 467 G HN 0.515 nan 8.290 nan 0.000 0.504 468 M N 0.057 119.663 119.600 0.009 0.000 2.321 468 M HA 0.524 5.187 4.480 0.305 0.000 0.315 468 M C 0.774 177.064 176.300 -0.018 0.000 1.052 468 M CA -0.963 54.327 55.300 -0.017 0.000 0.936 468 M CB 2.438 35.023 32.600 -0.024 0.000 1.639 468 M HN 0.366 nan 8.290 nan 0.000 0.433 469 V N 0.938 120.833 119.914 -0.032 0.000 3.336 469 V HA 0.369 4.672 4.120 0.305 0.000 0.304 469 V C 0.829 176.891 176.094 -0.053 0.000 1.073 469 V CA -0.411 61.873 62.300 -0.027 0.000 1.074 469 V CB 0.614 32.423 31.823 -0.024 0.000 1.161 469 V HN 0.878 nan 8.190 nan 0.000 0.460 470 N N 0.426 119.101 118.700 -0.041 0.000 2.244 470 N HA -0.105 4.819 4.740 0.305 0.000 0.183 470 N C 1.711 177.166 175.510 -0.091 0.000 1.016 470 N CA 1.718 54.730 53.050 -0.063 0.000 0.866 470 N CB -0.777 37.694 38.487 -0.027 0.000 0.980 470 N HN 0.764 nan 8.380 nan 0.000 0.430 471 R N 1.218 121.674 120.500 -0.072 0.000 2.120 471 R HA -0.011 4.512 4.340 0.305 0.000 0.234 471 R C 1.785 178.025 176.300 -0.101 0.000 1.123 471 R CA 1.130 57.183 56.100 -0.078 0.000 0.975 471 R CB 0.004 30.269 30.300 -0.058 0.000 0.866 471 R HN 0.269 nan 8.270 nan 0.000 0.446 472 E N -1.008 119.126 120.200 -0.110 0.000 2.106 472 E HA -0.135 4.398 4.350 0.305 0.000 0.192 472 E C 1.803 178.290 176.600 -0.189 0.000 0.984 472 E CA 1.362 57.680 56.400 -0.136 0.000 0.806 472 E CB 0.135 29.756 29.700 -0.132 0.000 0.750 472 E HN 0.098 nan 8.360 nan 0.000 0.458 473 V N 1.023 120.791 119.914 -0.244 0.000 2.295 473 V HA -0.264 4.039 4.120 0.305 0.000 0.246 473 V C 2.255 178.170 176.094 -0.298 0.000 1.049 473 V CA 1.485 63.537 62.300 -0.413 0.000 1.024 473 V CB -0.381 31.122 31.823 -0.534 0.000 0.648 473 V HN 0.296 nan 8.190 nan 0.000 0.447 474 L N -0.311 120.785 121.223 -0.210 0.000 2.046 474 L HA -0.188 4.335 4.340 0.305 0.000 0.208 474 L C 2.397 179.189 176.870 -0.130 0.000 1.077 474 L CA 1.626 56.365 54.840 -0.169 0.000 0.747 474 L CB -0.681 41.291 42.059 -0.146 0.000 0.896 474 L HN 0.346 nan 8.230 nan 0.000 0.432 475 D N -0.578 119.752 120.400 -0.117 0.000 2.092 475 D HA -0.197 4.626 4.640 0.305 0.000 0.193 475 D C 2.351 178.611 176.300 -0.067 0.000 0.994 475 D CA 1.171 55.119 54.000 -0.086 0.000 0.828 475 D CB -0.074 40.674 40.800 -0.086 0.000 0.963 475 D HN 0.279 nan 8.370 nan 0.000 0.450 476 Q N -0.054 119.699 119.800 -0.078 0.000 2.163 476 Q HA 0.018 4.542 4.340 0.305 0.000 0.198 476 Q C 2.423 178.475 176.000 0.086 0.000 0.954 476 Q CA 0.319 56.108 55.803 -0.023 0.000 0.851 476 Q CB 0.054 28.727 28.738 -0.108 0.000 0.928 476 Q HN 0.192 nan 8.270 nan 0.000 0.459 477 V N 1.821 121.763 119.914 0.046 0.000 2.490 477 V HA -0.203 4.101 4.120 0.305 0.000 0.250 477 V C 2.184 178.317 176.094 0.066 0.000 1.061 477 V CA 1.501 63.854 62.300 0.089 0.000 1.064 477 V CB -0.366 31.491 31.823 0.056 0.000 0.670 477 V HN 0.280 nan 8.190 nan 0.000 0.461 478 E N 0.323 120.527 120.200 0.005 0.000 2.150 478 E HA -0.143 4.391 4.350 0.305 0.000 0.193 478 E C 2.300 178.916 176.600 0.025 0.000 0.985 478 E CA 0.933 57.332 56.400 -0.001 0.000 0.814 478 E CB -0.145 29.534 29.700 -0.035 0.000 0.752 478 E HN 0.578 nan 8.360 nan 0.000 0.466 479 R N -0.886 119.634 120.500 0.033 0.000 2.310 479 R HA 0.083 4.606 4.340 0.305 0.000 0.202 479 R C 1.217 177.561 176.300 0.073 0.000 0.933 479 R CA 0.585 56.710 56.100 0.043 0.000 1.054 479 R CB 0.532 30.849 30.300 0.028 0.000 0.985 479 R HN 0.225 nan 8.270 nan 0.000 0.489 480 G N -0.007 108.853 108.800 0.100 0.000 2.192 480 G HA2 -0.304 3.839 3.960 0.305 0.000 0.193 480 G HA3 -0.304 3.839 3.960 0.305 0.000 0.193 480 G C -0.084 174.899 174.900 0.139 0.000 0.999 480 G CA -0.343 44.824 45.100 0.112 0.000 0.659 480 G HN 0.311 nan 8.290 nan 0.000 0.503 481 Y N 2.490 122.814 120.300 0.039 0.000 2.757 481 Y HA 0.476 5.209 4.550 0.305 0.000 0.344 481 Y C 0.646 176.585 175.900 0.066 0.000 1.263 481 Y CA 0.173 58.300 58.100 0.044 0.000 1.493 481 Y CB 0.470 38.941 38.460 0.018 0.000 1.342 481 Y HN 0.274 nan 8.280 nan 0.000 0.627 482 R N 5.234 125.219 120.500 -0.858 0.000 2.604 482 R HA 0.240 4.763 4.340 0.305 0.000 0.270 482 R C -1.011 174.793 176.300 -0.826 0.000 1.052 482 R CA -1.050 54.672 56.100 -0.629 0.000 0.902 482 R CB 1.628 31.841 30.300 -0.145 0.000 1.233 482 R HN 0.875 nan 8.270 nan 0.000 0.455 483 M N 4.691 123.929 119.600 -0.604 0.000 2.261 483 M HA 0.013 4.676 4.480 0.305 0.000 0.350 483 M C -1.530 174.735 176.300 -0.058 0.000 1.343 483 M CA -0.332 54.753 55.300 -0.359 0.000 1.003 483 M CB 0.331 32.652 32.600 -0.466 0.000 1.848 483 M HN 0.215 nan 8.290 nan 0.000 0.456 484 P HA -0.013 nan 4.420 nan 0.000 0.288 484 P C -0.633 176.374 177.300 -0.489 0.000 1.291 484 P CA -0.530 62.527 63.100 -0.070 0.000 0.766 484 P CB 0.342 32.028 31.700 -0.024 0.000 1.242 485 C N 2.329 121.241 119.300 -0.646 0.000 2.540 485 C HA 0.274 4.917 4.460 0.305 0.000 0.377 485 C C -1.701 173.127 174.990 -0.270 0.000 1.274 485 C CA -1.497 57.112 59.018 -0.681 0.000 1.718 485 C CB -1.451 26.086 27.740 -0.339 0.000 2.391 485 C HN 0.394 nan 8.230 nan 0.000 0.565 486 P HA 0.159 nan 4.420 nan 0.000 0.269 486 P C -2.529 174.732 177.300 -0.064 0.000 1.217 486 P CA -0.870 62.165 63.100 -0.107 0.000 0.783 486 P CB -0.442 31.207 31.700 -0.086 0.000 0.898 487 P HA -0.154 nan 4.420 nan 0.000 0.260 487 P C 0.350 177.650 177.300 0.000 0.000 1.147 487 P CA 1.082 64.172 63.100 -0.017 0.000 0.758 487 P CB -0.376 31.316 31.700 -0.014 0.000 0.744 488 E N -1.468 118.740 120.200 0.013 0.000 3.065 488 E HA -0.295 4.238 4.350 0.305 0.000 0.277 488 E C 0.040 176.681 176.600 0.068 0.000 1.008 488 E CA 0.369 56.794 56.400 0.041 0.000 0.864 488 E CB -1.816 27.912 29.700 0.046 0.000 1.439 488 E HN 0.490 nan 8.360 nan 0.000 0.445 489 C N 1.878 121.202 119.300 0.040 0.000 2.281 489 C HA 0.336 4.979 4.460 0.305 0.000 0.336 489 C C -1.862 173.178 174.990 0.082 0.000 1.217 489 C CA -2.074 56.974 59.018 0.050 0.000 1.730 489 C CB -0.237 27.496 27.740 -0.011 0.000 2.338 489 C HN 0.082 nan 8.230 nan 0.000 0.521 490 P HA 0.012 nan 4.420 nan 0.000 0.267 490 P C 0.613 178.005 177.300 0.154 0.000 1.195 490 P CA 0.590 63.795 63.100 0.174 0.000 0.773 490 P CB 0.479 32.338 31.700 0.266 0.000 0.837 491 E N 0.672 120.956 120.200 0.140 0.000 2.371 491 E HA -0.081 4.453 4.350 0.305 0.000 0.194 491 E C 1.322 178.008 176.600 0.143 0.000 1.012 491 E CA 0.947 57.429 56.400 0.136 0.000 0.860 491 E CB -0.685 29.078 29.700 0.104 0.000 0.811 491 E HN 0.485 nan 8.360 nan 0.000 0.502 492 S N 1.546 117.348 115.700 0.171 0.000 2.399 492 S HA -0.086 4.568 4.470 0.305 0.000 0.231 492 S C 2.141 176.944 174.600 0.339 0.000 1.022 492 S CA 0.424 58.768 58.200 0.240 0.000 0.983 492 S CB -0.607 62.731 63.200 0.230 0.000 0.803 492 S HN 0.169 nan 8.310 nan 0.000 0.480 493 L N 1.019 122.420 121.223 0.297 0.000 1.994 493 L HA -0.168 4.355 4.340 0.305 0.000 0.208 493 L C 2.904 179.823 176.870 0.081 0.000 1.071 493 L CA 2.228 57.165 54.840 0.161 0.000 0.745 493 L CB -0.711 41.360 42.059 0.020 0.000 0.892 493 L HN 0.543 nan 8.230 nan 0.000 0.431 494 H N -0.558 118.487 119.070 -0.041 0.000 2.422 494 H HA -0.208 4.530 4.556 0.303 0.000 0.298 494 H C 1.740 176.957 175.328 -0.186 0.000 1.098 494 H CA 1.329 57.304 56.048 -0.121 0.000 1.315 494 H CB 0.367 30.096 29.762 -0.055 0.000 1.382 494 H HN 0.384 nan 8.280 nan 0.000 0.523 495 D N 0.700 121.036 120.400 -0.107 0.000 2.123 495 D HA -0.160 4.664 4.640 0.305 0.000 0.196 495 D C 2.192 178.308 176.300 -0.307 0.000 0.992 495 D CA 0.710 54.578 54.000 -0.220 0.000 0.833 495 D CB -0.302 40.429 40.800 -0.115 0.000 0.954 495 D HN 0.343 nan 8.370 nan 0.000 0.455 496 L N -0.028 121.026 121.223 -0.281 0.000 2.376 496 L HA -0.001 4.522 4.340 0.305 0.000 0.219 496 L C 2.109 178.716 176.870 -0.438 0.000 1.133 496 L CA 0.745 55.370 54.840 -0.359 0.000 0.816 496 L CB -0.074 41.774 42.059 -0.350 0.000 0.933 496 L HN -0.038 nan 8.230 nan 0.000 0.449 497 M N -2.529 116.733 119.600 -0.563 0.000 2.160 497 M HA -0.175 4.488 4.480 0.305 0.000 0.264 497 M C 2.329 177.721 176.300 -1.513 0.000 1.073 497 M CA 1.335 55.950 55.300 -1.142 0.000 1.142 497 M CB -0.656 31.263 32.600 -1.134 0.000 1.358 497 M HN 0.244 nan 8.290 nan 0.000 0.422 498 C N 0.317 119.080 119.300 -0.896 0.000 2.422 498 C HA -0.137 4.506 4.460 0.305 0.000 0.279 498 C C 2.730 177.485 174.990 -0.392 0.000 1.305 498 C CA 0.904 59.611 59.018 -0.519 0.000 1.757 498 C CB -1.005 26.499 27.740 -0.394 0.000 1.962 498 C HN 0.554 nan 8.230 nan 0.000 0.499 499 Q N -0.619 118.932 119.800 -0.415 0.000 2.084 499 Q HA -0.178 4.345 4.340 0.305 0.000 0.202 499 Q C 2.272 178.082 176.000 -0.316 0.000 0.978 499 Q CA 1.947 57.552 55.803 -0.329 0.000 0.844 499 Q CB -0.209 28.316 28.738 -0.354 0.000 0.898 499 Q HN 0.713 nan 8.270 nan 0.000 0.426 500 C N -0.801 118.235 119.300 -0.441 0.000 2.419 500 C HA -0.113 4.530 4.460 0.305 0.000 0.283 500 C C 1.017 175.860 174.990 -0.245 0.000 1.373 500 C CA 0.079 58.887 59.018 -0.350 0.000 1.781 500 C CB -0.863 26.632 27.740 -0.408 0.000 1.886 500 C HN 0.621 nan 8.230 nan 0.000 0.520 501 W N 1.231 122.297 121.300 -0.389 0.000 3.194 501 W HA 0.316 5.153 4.660 0.294 0.000 0.408 501 W C 0.607 177.029 176.519 -0.161 0.000 1.072 501 W CA -1.033 55.903 57.345 -0.682 0.000 1.953 501 W CB -1.000 27.936 29.460 -0.874 0.000 1.091 501 W HN 0.275 nan 8.180 nan 0.000 0.699 502 R N 1.425 122.006 120.500 0.135 0.000 2.585 502 R HA -0.046 4.477 4.340 0.305 0.000 0.275 502 R C 1.645 178.115 176.300 0.285 0.000 1.018 502 R CA 0.199 56.387 56.100 0.147 0.000 1.072 502 R CB 0.951 31.282 30.300 0.051 0.000 0.953 502 R HN 0.073 nan 8.270 nan 0.000 0.419 503 K N 2.295 122.832 120.400 0.228 0.000 2.044 503 K HA -0.162 4.342 4.320 0.305 0.000 0.210 503 K C 0.084 176.771 176.600 0.146 0.000 1.049 503 K CA 1.509 57.920 56.287 0.207 0.000 0.927 503 K CB 0.250 32.826 32.500 0.126 0.000 0.713 503 K HN 0.425 nan 8.250 nan 0.000 0.443 504 E N 0.802 121.063 120.200 0.101 0.000 2.105 504 E HA 0.063 4.596 4.350 0.305 0.000 0.285 504 E C -2.085 174.555 176.600 0.066 0.000 1.055 504 E CA -2.042 54.397 56.400 0.064 0.000 0.843 504 E CB 1.523 31.244 29.700 0.036 0.000 1.067 504 E HN 0.221 nan 8.360 nan 0.000 0.398 505 P HA -0.155 nan 4.420 nan 0.000 0.221 505 P C 1.152 178.479 177.300 0.045 0.000 1.150 505 P CA 0.776 63.922 63.100 0.077 0.000 0.800 505 P CB 0.258 31.994 31.700 0.061 0.000 0.787 506 E N 0.289 120.504 120.200 0.025 0.000 2.501 506 E HA -0.207 4.326 4.350 0.305 0.000 0.203 506 E C 0.987 177.578 176.600 -0.015 0.000 1.072 506 E CA 1.195 57.599 56.400 0.006 0.000 0.885 506 E CB -0.408 29.294 29.700 0.003 0.000 0.813 506 E HN 0.262 nan 8.360 nan 0.000 0.556 507 E N 0.552 120.742 120.200 -0.016 0.000 2.290 507 E HA 0.126 4.659 4.350 0.305 0.000 0.199 507 E C 0.330 176.878 176.600 -0.087 0.000 0.912 507 E CA -0.085 56.285 56.400 -0.050 0.000 0.924 507 E CB 0.129 29.807 29.700 -0.037 0.000 0.901 507 E HN 0.106 nan 8.360 nan 0.000 0.487 508 R N 2.136 122.603 120.500 -0.055 0.000 2.587 508 R HA -0.040 4.483 4.340 0.305 0.000 0.268 508 R C -2.256 173.941 176.300 -0.171 0.000 0.978 508 R CA -0.223 55.818 56.100 -0.098 0.000 1.097 508 R CB -0.251 30.040 30.300 -0.016 0.000 0.917 508 R HN 0.017 nan 8.270 nan 0.000 0.414 509 P HA 0.067 nan 4.420 nan 0.000 0.276 509 P C -0.616 176.525 177.300 -0.265 0.000 1.244 509 P CA -0.548 62.363 63.100 -0.314 0.000 0.801 509 P CB 0.720 32.125 31.700 -0.492 0.000 1.006 510 T N -1.690 112.765 114.554 -0.164 0.000 2.860 510 T HA 0.164 4.697 4.350 0.305 0.000 0.299 510 T C 0.969 175.553 174.700 -0.193 0.000 1.045 510 T CA -0.092 61.930 62.100 -0.130 0.000 1.071 510 T CB -0.238 68.638 68.868 0.013 0.000 0.985 510 T HN 0.095 nan 8.240 nan 0.000 0.537 511 F N 0.096 120.017 119.950 -0.048 0.000 2.202 511 F HA -0.008 4.720 4.527 0.335 0.000 0.301 511 F C 2.629 178.404 175.800 -0.042 0.000 1.082 511 F CA 1.616 59.550 58.000 -0.111 0.000 1.313 511 F CB -0.539 38.398 39.000 -0.105 0.000 1.024 511 F HN 0.793 nan 8.300 nan 0.000 0.495 512 E N -0.790 119.498 120.200 0.147 0.000 2.072 512 E HA -0.271 4.262 4.350 0.305 0.000 0.191 512 E C 2.157 178.818 176.600 0.101 0.000 0.985 512 E CA 1.184 57.651 56.400 0.111 0.000 0.801 512 E CB -0.321 29.437 29.700 0.097 0.000 0.750 512 E HN 0.513 nan 8.360 nan 0.000 0.452 513 Y N 1.123 121.413 120.300 -0.017 0.000 2.133 513 Y HA -0.185 4.546 4.550 0.302 0.000 0.287 513 Y C 2.031 177.933 175.900 0.004 0.000 1.134 513 Y CA 1.529 59.619 58.100 -0.017 0.000 1.133 513 Y CB -0.412 38.009 38.460 -0.066 0.000 0.987 513 Y HN -0.007 nan 8.280 nan 0.000 0.502 514 L N 0.369 121.691 121.223 0.166 0.000 2.021 514 L HA -0.354 4.169 4.340 0.305 0.000 0.215 514 L C 2.750 179.686 176.870 0.110 0.000 1.074 514 L CA 2.217 57.106 54.840 0.081 0.000 0.760 514 L CB -0.769 41.140 42.059 -0.251 0.000 0.889 514 L HN 0.383 nan 8.230 nan 0.000 0.433 515 Q N -0.294 119.548 119.800 0.069 0.000 2.050 515 Q HA -0.247 4.276 4.340 0.305 0.000 0.202 515 Q C 2.234 178.277 176.000 0.071 0.000 0.980 515 Q CA 1.994 57.852 55.803 0.091 0.000 0.840 515 Q CB -0.138 28.655 28.738 0.092 0.000 0.898 515 Q HN 0.509 nan 8.270 nan 0.000 0.424 516 A N 0.200 123.031 122.820 0.019 0.000 1.898 516 A HA -0.164 4.340 4.320 0.305 0.000 0.216 516 A C 1.910 179.475 177.584 -0.031 0.000 1.181 516 A CA 1.192 53.214 52.037 -0.024 0.000 0.620 516 A CB -1.044 17.910 19.000 -0.077 0.000 0.819 516 A HN 0.656 nan 8.150 nan 0.000 0.442 517 F N 0.455 120.273 119.950 -0.220 0.000 2.126 517 F HA -0.174 4.533 4.527 0.301 0.000 0.299 517 F C 1.729 177.527 175.800 -0.002 0.000 1.096 517 F CA 1.879 59.780 58.000 -0.166 0.000 1.255 517 F CB -0.091 38.794 39.000 -0.191 0.000 0.997 517 F HN 0.142 nan 8.300 nan 0.000 0.479 518 L N -0.426 120.840 121.223 0.071 0.000 2.341 518 L HA -0.043 4.480 4.340 0.305 0.000 0.214 518 L C 2.134 178.997 176.870 -0.012 0.000 1.115 518 L CA 0.755 55.600 54.840 0.008 0.000 0.820 518 L CB -0.481 41.672 42.059 0.157 0.000 0.944 518 L HN 0.111 nan 8.230 nan 0.000 0.452 519 E N 0.049 120.248 120.200 -0.001 0.000 2.158 519 E HA -0.153 4.380 4.350 0.305 0.000 0.191 519 E C 0.700 177.295 176.600 -0.007 0.000 0.982 519 E CA 0.884 57.292 56.400 0.014 0.000 0.823 519 E CB 0.296 30.008 29.700 0.020 0.000 0.766 519 E HN 0.362 nan 8.360 nan 0.000 0.468 520 D N -1.050 119.304 120.400 -0.077 0.000 2.363 520 D HA -0.016 4.807 4.640 0.305 0.000 0.214 520 D C 0.710 176.901 176.300 -0.181 0.000 1.093 520 D CA -0.104 53.837 54.000 -0.099 0.000 0.837 520 D CB 0.003 40.732 40.800 -0.119 0.000 0.948 520 D HN 0.154 nan 8.370 nan 0.000 0.507 521 Y N 0.477 120.546 120.300 -0.384 0.000 2.102 521 Y HA -0.285 4.451 4.550 0.310 0.000 0.280 521 Y C 1.258 176.819 175.900 -0.565 0.000 1.178 521 Y CA 1.695 59.399 58.100 -0.660 0.000 1.146 521 Y CB -0.264 37.718 38.460 -0.797 0.000 0.968 521 Y HN -0.056 nan 8.280 nan 0.000 0.504 522 F N -1.242 118.639 119.950 -0.114 0.000 2.811 522 F HA 0.017 4.725 4.527 0.303 0.000 0.301 522 F C 1.962 177.691 175.800 -0.119 0.000 1.151 522 F CA 1.064 58.989 58.000 -0.124 0.000 1.412 522 F CB -0.146 38.834 39.000 -0.033 0.000 1.113 522 F HN -0.029 nan 8.300 nan 0.000 0.579 523 T N -2.451 112.085 114.554 -0.030 0.000 3.085 523 T HA -0.003 4.530 4.350 0.305 0.000 0.241 523 T C 2.022 176.664 174.700 -0.096 0.000 0.988 523 T CA 0.853 62.932 62.100 -0.034 0.000 1.117 523 T CB 0.061 68.920 68.868 -0.015 0.000 0.978 523 T HN -0.004 nan 8.240 nan 0.000 0.454 524 S N 1.049 116.654 115.700 -0.158 0.000 2.439 524 S HA 0.038 4.691 4.470 0.305 0.000 0.224 524 S C 1.956 176.435 174.600 -0.201 0.000 1.029 524 S CA 0.791 58.900 58.200 -0.151 0.000 0.946 524 S CB -0.036 63.082 63.200 -0.137 0.000 0.797 524 S HN 0.434 nan 8.310 nan 0.000 0.504 525 T N 0.920 115.249 114.554 -0.375 0.000 3.085 525 T HA 0.186 4.720 4.350 0.305 0.000 0.241 525 T C 0.140 174.569 174.700 -0.452 0.000 0.988 525 T CA 0.289 62.123 62.100 -0.443 0.000 1.117 525 T CB 0.220 68.655 68.868 -0.722 0.000 0.978 525 T HN 0.111 nan 8.240 nan 0.000 0.454 526 E N 1.904 121.729 120.200 -0.624 0.000 3.132 526 E HA 0.211 4.745 4.350 0.305 0.000 0.241 526 E C -2.364 174.181 176.600 -0.090 0.000 1.196 526 E CA -1.418 54.774 56.400 -0.348 0.000 0.869 526 E CB 1.700 31.141 29.700 -0.432 0.000 1.387 526 E HN 0.292 nan 8.360 nan 0.000 0.393 527 P HA 0.063 nan 4.420 nan 0.000 0.255 527 P C 0.317 177.680 177.300 0.106 0.000 1.248 527 P CA 0.315 63.453 63.100 0.064 0.000 0.807 527 P CB 0.690 32.395 31.700 0.008 0.000 1.150 528 Q N -0.383 119.485 119.800 0.112 0.000 2.182 528 Q HA 0.145 4.668 4.340 0.305 0.000 0.305 528 Q C -0.719 175.371 176.000 0.150 0.000 0.880 528 Q CA -0.677 55.187 55.803 0.102 0.000 1.131 528 Q CB 0.275 29.044 28.738 0.051 0.000 1.237 528 Q HN 0.295 nan 8.270 nan 0.000 0.447 529 Y N 1.795 122.166 120.300 0.118 0.000 2.335 529 Y HA 0.182 4.917 4.550 0.308 0.000 0.331 529 Y C -0.341 175.622 175.900 0.105 0.000 1.094 529 Y CA 0.010 58.208 58.100 0.163 0.000 1.253 529 Y CB 0.730 39.415 38.460 0.375 0.000 1.203 529 Y HN -0.014 nan 8.280 nan 0.000 0.508 530 Q N 7.967 127.452 119.800 -0.526 0.000 2.312 530 Q HA 0.363 4.886 4.340 0.305 0.000 0.263 530 Q C -2.514 173.010 176.000 -0.793 0.000 0.995 530 Q CA -2.171 53.347 55.803 -0.474 0.000 0.853 530 Q CB 1.713 30.318 28.738 -0.221 0.000 1.300 530 Q HN 0.611 nan 8.270 nan 0.000 0.448 531 P HA 0.112 nan 4.420 nan 0.000 0.268 531 P C -0.171 177.031 177.300 -0.163 0.000 1.204 531 P CA 0.127 63.072 63.100 -0.258 0.000 0.768 531 P CB 0.823 32.500 31.700 -0.039 0.000 0.842 532 G N 1.503 110.250 108.800 -0.088 0.000 2.857 532 G HA2 0.129 4.273 3.960 0.305 0.000 0.217 532 G HA3 0.129 4.273 3.960 0.305 0.000 0.217 532 G C 0.724 175.618 174.900 -0.010 0.000 1.357 532 G CA -0.361 44.712 45.100 -0.046 0.000 1.033 532 G HN 0.482 nan 8.290 nan 0.000 0.571 533 E N -0.870 119.326 120.200 -0.007 0.000 2.049 533 E HA -0.159 4.375 4.350 0.305 0.000 0.198 533 E C 1.737 178.337 176.600 0.001 0.000 1.007 533 E CA 1.712 58.109 56.400 -0.004 0.000 0.809 533 E CB 0.055 29.750 29.700 -0.007 0.000 0.749 533 E HN 0.468 nan 8.360 nan 0.000 0.450 534 N N -1.467 117.239 118.700 0.010 0.000 2.529 534 N HA 0.145 5.068 4.740 0.305 0.000 0.231 534 N C 0.256 175.791 175.510 0.041 0.000 1.072 534 N CA -0.035 53.020 53.050 0.009 0.000 0.854 534 N CB 1.007 39.492 38.487 -0.003 0.000 1.465 534 N HN -0.013 nan 8.380 nan 0.000 0.452 535 L N 0.000 121.270 121.223 0.079 0.000 2.949 535 L HA 0.000 4.523 4.340 0.305 0.000 0.249 535 L CA 0.000 54.928 54.840 0.147 0.000 0.813 535 L CB 0.000 42.150 42.059 0.152 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502