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 2buy_1_B DATA FIRST_RESID 303 DATA SEQUENCE IIWGAYAQRN TEDHPPAYAP GYKTSVLRSP KNALISIAET LSEVTAPHFS DATA SEQUENCE ADKFGPKDND LILNYAKDGL PIGERVIVHG YVRDQFGRPV KNALVEVWQA DATA SEQUENCE NASGRYRHPN DQYIGAMDPN FGGCGRMLTD DNGYYVFRTI KPGPYPWRNR DATA SEQUENCE INEWRPAHIH FSLIADGWAQ RLISQFYFEG DTLIDSCPIL KTIPSEQQRR DATA SEQUENCE ALIALEDKSN FIEADSRCYR FDITLRGRRA TYFENDLT 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 303 I HA 0.000 nan 4.170 nan 0.000 0.288 303 I C 0.000 175.741 176.117 -0.626 0.000 1.063 303 I CA 0.000 60.982 61.300 -0.530 0.000 1.566 303 I CB 0.000 37.622 38.000 -0.629 0.000 1.214 304 I N 4.335 124.510 120.570 -0.658 0.000 2.339 304 I HA 0.321 4.493 4.170 0.002 0.000 0.290 304 I C -0.650 175.158 176.117 -0.515 0.000 0.994 304 I CA -0.272 60.755 61.300 -0.455 0.000 1.191 304 I CB 0.972 38.789 38.000 -0.306 0.000 1.343 304 I HN 0.429 nan 8.210 nan 0.000 0.458 305 W N 4.709 125.924 121.300 -0.143 0.000 2.261 305 W HA 0.550 5.211 4.660 0.001 0.000 0.323 305 W C 0.950 177.396 176.519 -0.122 0.000 1.243 305 W CA -0.150 57.108 57.345 -0.144 0.000 1.210 305 W CB 0.950 30.341 29.460 -0.116 0.000 1.149 305 W HN 0.536 nan 8.180 nan 0.000 0.562 306 G N 0.498 109.393 108.800 0.158 0.000 3.019 306 G HA2 0.663 4.624 3.960 0.002 0.000 0.152 306 G HA3 0.663 4.624 3.960 0.002 0.000 0.152 306 G C -0.777 174.160 174.900 0.062 0.000 1.320 306 G CA -0.566 44.579 45.100 0.075 0.000 1.013 306 G HN 0.680 nan 8.290 nan 0.000 0.593 307 A N -1.646 121.210 122.820 0.061 0.000 2.257 307 A HA 0.653 4.974 4.320 0.002 0.000 0.289 307 A C -0.856 176.738 177.584 0.017 0.000 1.095 307 A CA -0.481 51.600 52.037 0.073 0.000 0.836 307 A CB 0.131 19.204 19.000 0.121 0.000 1.111 307 A HN 0.451 nan 8.150 nan 0.000 0.497 308 Y N 0.108 120.475 120.300 0.113 0.000 2.379 308 Y HA 0.350 4.901 4.550 0.002 0.000 0.337 308 Y C 1.259 177.242 175.900 0.140 0.000 1.238 308 Y CA 0.882 59.055 58.100 0.123 0.000 1.405 308 Y CB 0.584 39.089 38.460 0.075 0.000 1.310 308 Y HN 0.812 nan 8.280 nan 0.000 0.569 309 A N 2.939 125.940 122.820 0.302 0.000 2.466 309 A HA 0.058 4.379 4.320 0.002 0.000 0.238 309 A C 0.201 177.900 177.584 0.192 0.000 1.074 309 A CA -0.541 51.645 52.037 0.248 0.000 0.774 309 A CB -0.033 19.123 19.000 0.260 0.000 1.015 309 A HN 0.802 nan 8.150 nan 0.000 0.498 310 Q N 0.555 120.444 119.800 0.148 0.000 2.349 310 Q HA 0.057 4.398 4.340 0.002 0.000 0.287 310 Q C 0.401 176.458 176.000 0.094 0.000 1.044 310 Q CA 0.056 55.925 55.803 0.110 0.000 0.918 310 Q CB 0.370 29.165 28.738 0.095 0.000 1.242 310 Q HN 0.689 nan 8.270 nan 0.000 0.405 311 R N 3.327 123.869 120.500 0.069 0.000 2.442 311 R HA 0.003 4.344 4.340 0.002 0.000 0.291 311 R C -0.534 175.821 176.300 0.092 0.000 1.069 311 R CA 0.169 56.310 56.100 0.068 0.000 1.022 311 R CB 0.347 30.646 30.300 -0.002 0.000 0.976 311 R HN 0.743 nan 8.270 nan 0.000 0.443 312 N N 2.552 121.328 118.700 0.126 0.000 2.482 312 N HA -0.028 4.713 4.740 0.002 0.000 0.242 312 N C 0.884 176.492 175.510 0.163 0.000 1.100 312 N CA -0.275 52.842 53.050 0.111 0.000 0.946 312 N CB 0.863 39.395 38.487 0.074 0.000 1.227 312 N HN 0.769 nan 8.380 nan 0.000 0.508 313 T N 0.629 115.258 114.554 0.125 0.000 2.849 313 T HA -0.173 4.178 4.350 0.002 0.000 0.270 313 T C 0.980 175.755 174.700 0.126 0.000 1.066 313 T CA 1.165 63.344 62.100 0.133 0.000 1.130 313 T CB -0.194 68.719 68.868 0.076 0.000 0.864 313 T HN 0.573 nan 8.240 nan 0.000 0.481 314 E N 1.079 121.329 120.200 0.084 0.000 2.478 314 E HA -0.015 4.336 4.350 0.002 0.000 0.198 314 E C 0.990 177.607 176.600 0.029 0.000 1.046 314 E CA 0.551 56.984 56.400 0.056 0.000 0.870 314 E CB 0.016 29.739 29.700 0.040 0.000 0.818 314 E HN 0.510 nan 8.360 nan 0.000 0.527 315 D N -0.314 120.092 120.400 0.010 0.000 2.340 315 D HA 0.065 4.706 4.640 0.002 0.000 0.217 315 D C 0.044 176.163 176.300 -0.301 0.000 1.081 315 D CA 0.369 54.294 54.000 -0.126 0.000 0.842 315 D CB 0.311 41.006 40.800 -0.175 0.000 0.934 315 D HN 0.184 nan 8.370 nan 0.000 0.511 316 H N -0.396 118.687 119.070 0.021 0.000 2.894 316 H HA 0.316 4.874 4.556 0.003 0.000 0.368 316 H C -2.264 173.079 175.328 0.025 0.000 1.181 316 H CA -1.607 54.453 56.048 0.020 0.000 1.146 316 H CB 2.095 31.864 29.762 0.012 0.000 1.839 316 H HN -0.154 nan 8.280 nan 0.000 0.557 317 P HA 0.093 nan 4.420 nan 0.000 0.272 317 P C -2.437 174.926 177.300 0.106 0.000 1.223 317 P CA -1.051 62.114 63.100 0.108 0.000 0.784 317 P CB 0.242 32.002 31.700 0.100 0.000 0.923 318 P HA 0.172 nan 4.420 nan 0.000 0.279 318 P C 0.360 177.712 177.300 0.087 0.000 1.276 318 P CA -0.369 62.784 63.100 0.088 0.000 0.801 318 P CB 0.733 32.489 31.700 0.095 0.000 1.127 319 A N 0.469 123.344 122.820 0.091 0.000 1.897 319 A HA -0.111 4.210 4.320 0.002 0.000 0.215 319 A C 0.902 178.557 177.584 0.118 0.000 1.181 319 A CA 1.033 53.122 52.037 0.086 0.000 0.620 319 A CB -1.207 17.837 19.000 0.073 0.000 0.821 319 A HN 0.622 nan 8.150 nan 0.000 0.443 320 Y N 0.516 120.824 120.300 0.013 0.000 2.425 320 Y HA 0.483 5.035 4.550 0.002 0.000 0.347 320 Y C -0.057 175.861 175.900 0.029 0.000 0.976 320 Y CA -1.011 57.093 58.100 0.008 0.000 1.190 320 Y CB 0.418 38.881 38.460 0.004 0.000 1.136 320 Y HN 0.233 nan 8.280 nan 0.000 0.517 321 A N 9.293 131.864 122.820 -0.414 0.000 2.855 321 A HA 0.390 4.711 4.320 0.002 0.000 0.313 321 A C -2.121 175.245 177.584 -0.363 0.000 1.173 321 A CA -1.367 50.501 52.037 -0.282 0.000 0.753 321 A CB 0.491 19.479 19.000 -0.021 0.000 1.200 321 A HN 0.603 nan 8.150 nan 0.000 0.442 322 P HA -0.213 nan 4.420 nan 0.000 0.217 322 P C 1.592 178.820 177.300 -0.120 0.000 1.148 322 P CA 2.219 65.105 63.100 -0.357 0.000 0.834 322 P CB 0.089 31.629 31.700 -0.267 0.000 0.783 323 G N -2.170 106.596 108.800 -0.057 0.000 2.509 323 G HA2 -0.207 3.754 3.960 0.002 0.000 0.218 323 G HA3 -0.207 3.754 3.960 0.002 0.000 0.218 323 G C 0.213 175.180 174.900 0.112 0.000 1.124 323 G CA 0.154 45.262 45.100 0.013 0.000 0.776 323 G HN 0.277 nan 8.290 nan 0.000 0.547 324 Y N 1.655 121.937 120.300 -0.030 0.000 2.717 324 Y HA 0.452 5.004 4.550 0.002 0.000 0.329 324 Y C 1.243 177.152 175.900 0.014 0.000 1.017 324 Y CA -2.106 56.031 58.100 0.061 0.000 1.275 324 Y CB 0.282 38.787 38.460 0.074 0.000 1.109 324 Y HN -0.002 nan 8.280 nan 0.000 0.511 325 K N 1.668 122.159 120.400 0.152 0.000 2.113 325 K HA -0.146 4.175 4.320 0.002 0.000 0.208 325 K C 1.510 178.045 176.600 -0.108 0.000 1.047 325 K CA 2.100 58.380 56.287 -0.013 0.000 0.928 325 K CB 0.056 32.553 32.500 -0.005 0.000 0.716 325 K HN 0.561 nan 8.250 nan 0.000 0.446 326 T N 0.815 115.266 114.554 -0.171 0.000 2.929 326 T HA -0.137 4.215 4.350 0.002 0.000 0.271 326 T C 2.015 176.504 174.700 -0.352 0.000 1.085 326 T CA 1.569 63.525 62.100 -0.240 0.000 1.125 326 T CB -0.250 68.495 68.868 -0.204 0.000 0.874 326 T HN 0.397 nan 8.240 nan 0.000 0.494 327 S N 1.057 116.430 115.700 -0.545 0.000 2.453 327 S HA -0.043 4.428 4.470 0.002 0.000 0.231 327 S C 2.082 176.614 174.600 -0.114 0.000 1.005 327 S CA 0.429 58.422 58.200 -0.345 0.000 0.949 327 S CB -0.731 62.267 63.200 -0.337 0.000 0.774 327 S HN 0.314 nan 8.310 nan 0.000 0.510 328 V N 1.781 121.643 119.914 -0.086 0.000 2.332 328 V HA -0.102 4.019 4.120 0.002 0.000 0.248 328 V C 2.264 178.423 176.094 0.109 0.000 1.055 328 V CA 1.859 64.215 62.300 0.092 0.000 1.038 328 V CB -0.662 31.202 31.823 0.068 0.000 0.651 328 V HN 0.546 nan 8.190 nan 0.000 0.450 329 L N -1.053 120.184 121.223 0.024 0.000 2.607 329 L HA 0.208 4.549 4.340 0.002 0.000 0.228 329 L C 1.661 178.531 176.870 -0.000 0.000 1.123 329 L CA 0.295 55.144 54.840 0.015 0.000 0.890 329 L CB -0.005 42.054 42.059 -0.000 0.000 1.103 329 L HN 0.168 nan 8.230 nan 0.000 0.468 330 R N -0.230 120.260 120.500 -0.016 0.000 2.652 330 R HA 0.173 4.514 4.340 0.002 0.000 0.372 330 R C -0.050 176.246 176.300 -0.007 0.000 1.104 330 R CA -0.104 55.981 56.100 -0.025 0.000 1.072 330 R CB 0.709 30.974 30.300 -0.058 0.000 1.367 330 R HN 0.132 nan 8.270 nan 0.000 0.577 331 S N 0.362 116.080 115.700 0.030 0.000 2.502 331 S HA 0.574 5.045 4.470 0.002 0.000 0.304 331 S C -2.483 172.138 174.600 0.034 0.000 1.097 331 S CA -1.676 56.556 58.200 0.053 0.000 1.045 331 S CB 2.012 65.299 63.200 0.144 0.000 1.019 331 S HN -0.111 nan 8.310 nan 0.000 0.481 332 P HA 0.301 nan 4.420 nan 0.000 0.269 332 P C 0.235 177.527 177.300 -0.014 0.000 1.209 332 P CA -0.493 62.608 63.100 0.001 0.000 0.776 332 P CB 0.641 32.342 31.700 0.002 0.000 0.876 333 K N 0.546 120.928 120.400 -0.031 0.000 2.098 333 K HA 0.046 4.367 4.320 0.002 0.000 0.203 333 K C 0.700 177.277 176.600 -0.040 0.000 1.051 333 K CA 0.560 56.813 56.287 -0.056 0.000 0.957 333 K CB -0.019 32.445 32.500 -0.059 0.000 0.738 333 K HN 0.491 nan 8.250 nan 0.000 0.447 334 N N 1.224 119.910 118.700 -0.023 0.000 2.508 334 N HA 0.076 4.817 4.740 0.002 0.000 0.264 334 N C -0.460 175.045 175.510 -0.007 0.000 1.216 334 N CA 0.061 53.102 53.050 -0.015 0.000 0.943 334 N CB 1.047 39.528 38.487 -0.009 0.000 1.113 334 N HN 0.096 nan 8.380 nan 0.000 0.447 335 A N 2.007 124.825 122.820 -0.004 0.000 2.425 335 A HA 0.215 4.537 4.320 0.002 0.000 0.242 335 A C 0.651 178.239 177.584 0.006 0.000 1.077 335 A CA -0.299 51.741 52.037 0.004 0.000 0.781 335 A CB 0.039 19.043 19.000 0.006 0.000 1.020 335 A HN 0.634 nan 8.150 nan 0.000 0.494 336 L N 1.308 122.536 121.223 0.008 0.000 2.461 336 L HA 0.153 4.494 4.340 0.002 0.000 0.272 336 L C 0.003 176.880 176.870 0.011 0.000 1.197 336 L CA 0.185 55.030 54.840 0.008 0.000 0.836 336 L CB 0.156 42.217 42.059 0.005 0.000 1.105 336 L HN 0.516 nan 8.230 nan 0.000 0.477 337 I N 1.643 122.221 120.570 0.013 0.000 2.304 337 I HA 0.126 4.297 4.170 0.002 0.000 0.291 337 I C 0.188 176.318 176.117 0.021 0.000 1.018 337 I CA -0.022 61.288 61.300 0.017 0.000 1.260 337 I CB 1.327 39.337 38.000 0.017 0.000 1.390 337 I HN 0.578 nan 8.210 nan 0.000 0.475 338 S N 7.464 123.178 115.700 0.024 0.000 2.545 338 S HA 0.559 5.030 4.470 0.002 0.000 0.275 338 S C -0.109 174.512 174.600 0.035 0.000 1.299 338 S CA -0.496 57.722 58.200 0.030 0.000 1.048 338 S CB 0.784 64.004 63.200 0.033 0.000 0.938 338 S HN 0.525 nan 8.310 nan 0.000 0.496 339 I N -0.494 120.101 120.570 0.042 0.000 2.892 339 I HA 0.912 5.083 4.170 0.002 0.000 0.306 339 I C -0.245 175.906 176.117 0.056 0.000 1.078 339 I CA -1.580 59.748 61.300 0.046 0.000 1.032 339 I CB 1.737 39.765 38.000 0.046 0.000 1.229 339 I HN 0.548 nan 8.210 nan 0.000 0.435 340 A N 3.032 125.886 122.820 0.056 0.000 2.354 340 A HA 0.365 4.686 4.320 0.002 0.000 0.269 340 A C 0.008 177.636 177.584 0.074 0.000 1.109 340 A CA -0.355 51.721 52.037 0.065 0.000 0.800 340 A CB 0.092 19.125 19.000 0.056 0.000 1.045 340 A HN 0.837 nan 8.150 nan 0.000 0.489 341 E N 0.567 120.822 120.200 0.092 0.000 2.383 341 E HA 0.371 4.722 4.350 0.002 0.000 0.264 341 E C 0.493 177.149 176.600 0.093 0.000 1.050 341 E CA 0.339 56.803 56.400 0.107 0.000 0.896 341 E CB 0.797 30.587 29.700 0.150 0.000 0.982 341 E HN 0.801 nan 8.360 nan 0.000 0.424 342 T N -1.341 113.268 114.554 0.092 0.000 2.858 342 T HA 0.298 4.649 4.350 0.002 0.000 0.285 342 T C 1.167 175.917 174.700 0.084 0.000 1.052 342 T CA -0.863 61.282 62.100 0.075 0.000 1.009 342 T CB 0.436 69.338 68.868 0.056 0.000 1.241 342 T HN 0.388 nan 8.240 nan 0.000 0.542 343 L N 0.586 121.849 121.223 0.066 0.000 2.129 343 L HA -0.149 4.192 4.340 0.002 0.000 0.212 343 L C 2.928 179.833 176.870 0.059 0.000 1.087 343 L CA 1.487 56.365 54.840 0.063 0.000 0.757 343 L CB -0.701 41.383 42.059 0.041 0.000 0.896 343 L HN 0.757 nan 8.230 nan 0.000 0.434 344 S N -0.523 115.204 115.700 0.045 0.000 2.399 344 S HA -0.175 4.296 4.470 0.002 0.000 0.231 344 S C 1.715 176.360 174.600 0.076 0.000 1.022 344 S CA 1.303 59.516 58.200 0.022 0.000 0.983 344 S CB -0.078 63.127 63.200 0.008 0.000 0.803 344 S HN 0.431 nan 8.310 nan 0.000 0.480 345 E N 0.456 120.735 120.200 0.132 0.000 2.340 345 E HA 0.033 4.384 4.350 0.002 0.000 0.194 345 E C 1.795 178.523 176.600 0.213 0.000 0.996 345 E CA 0.336 56.854 56.400 0.197 0.000 0.869 345 E CB 0.041 29.842 29.700 0.169 0.000 0.835 345 E HN 0.503 nan 8.360 nan 0.000 0.493 346 V N -1.533 118.510 119.914 0.216 0.000 3.647 346 V HA 0.223 4.344 4.120 0.002 0.000 0.279 346 V C 0.723 176.951 176.094 0.224 0.000 1.314 346 V CA 0.447 62.931 62.300 0.306 0.000 1.125 346 V CB -0.730 31.254 31.823 0.268 0.000 0.907 346 V HN 0.121 nan 8.190 nan 0.000 0.434 347 T N -1.608 113.034 114.554 0.147 0.000 2.948 347 T HA 0.907 5.258 4.350 0.002 0.000 0.285 347 T C -0.302 174.445 174.700 0.078 0.000 1.019 347 T CA -0.040 62.111 62.100 0.086 0.000 1.013 347 T CB 2.080 70.970 68.868 0.037 0.000 1.117 347 T HN 1.374 nan 8.240 nan 0.000 0.533 348 A N 1.332 124.151 122.820 -0.001 0.000 2.601 348 A HA 0.799 5.120 4.320 0.002 0.000 0.291 348 A C -2.925 174.539 177.584 -0.199 0.000 1.075 348 A CA -1.417 50.618 52.037 -0.004 0.000 0.671 348 A CB 0.254 19.309 19.000 0.091 0.000 1.277 348 A HN 0.815 nan 8.150 nan 0.000 0.417 349 P HA 0.387 nan 4.420 nan 0.000 0.274 349 P C -1.140 175.771 177.300 -0.647 0.000 1.256 349 P CA 0.065 62.925 63.100 -0.399 0.000 0.795 349 P CB 0.402 31.841 31.700 -0.435 0.000 1.038 350 H N 0.101 118.913 119.070 -0.430 0.000 2.489 350 H HA 0.390 4.947 4.556 0.002 0.000 0.343 350 H C -0.592 174.432 175.328 -0.506 0.000 1.086 350 H CA -0.187 55.672 56.048 -0.315 0.000 1.198 350 H CB 0.885 30.576 29.762 -0.117 0.000 1.490 350 H HN 0.298 nan 8.280 nan 0.000 0.504 351 F N 1.111 121.192 119.950 0.220 0.000 2.469 351 F HA 0.212 4.740 4.527 0.002 0.000 0.332 351 F C 0.725 176.678 175.800 0.256 0.000 1.103 351 F CA -0.852 57.280 58.000 0.221 0.000 0.979 351 F CB 1.701 40.860 39.000 0.264 0.000 1.137 351 F HN 0.354 nan 8.300 nan 0.000 0.463 352 S N 1.442 117.375 115.700 0.389 0.000 2.480 352 S HA 0.574 5.045 4.470 0.002 0.000 0.286 352 S C 0.771 175.614 174.600 0.405 0.000 1.180 352 S CA -0.379 58.002 58.200 0.302 0.000 1.075 352 S CB 1.611 64.921 63.200 0.182 0.000 0.996 352 S HN 0.854 nan 8.310 nan 0.000 0.487 353 A N 2.423 125.397 122.820 0.257 0.000 1.948 353 A HA -0.148 4.173 4.320 0.002 0.000 0.220 353 A C 1.749 179.504 177.584 0.284 0.000 1.177 353 A CA 1.787 53.932 52.037 0.180 0.000 0.636 353 A CB -0.915 18.104 19.000 0.031 0.000 0.815 353 A HN 0.888 nan 8.150 nan 0.000 0.449 354 D N -0.086 120.439 120.400 0.209 0.000 2.228 354 D HA -0.121 4.520 4.640 0.002 0.000 0.203 354 D C 1.377 177.784 176.300 0.179 0.000 0.988 354 D CA 1.053 55.151 54.000 0.164 0.000 0.864 354 D CB -0.100 40.768 40.800 0.114 0.000 0.928 354 D HN 0.365 nan 8.370 nan 0.000 0.469 355 K N -0.071 120.461 120.400 0.221 0.000 2.444 355 K HA 0.064 4.385 4.320 0.002 0.000 0.193 355 K C 0.274 176.899 176.600 0.042 0.000 1.024 355 K CA -0.152 56.197 56.287 0.103 0.000 1.077 355 K CB 0.007 32.528 32.500 0.036 0.000 0.833 355 K HN 0.165 nan 8.250 nan 0.000 0.517 356 F N 0.997 120.975 119.950 0.047 0.000 2.396 356 F HA 0.274 4.802 4.527 0.002 0.000 0.343 356 F C 1.541 177.361 175.800 0.033 0.000 1.104 356 F CA -0.722 57.300 58.000 0.036 0.000 1.161 356 F CB 0.970 39.995 39.000 0.043 0.000 1.146 356 F HN -0.059 nan 8.300 nan 0.000 0.522 357 G N 2.967 111.859 108.800 0.153 0.000 2.572 357 G HA2 0.269 4.230 3.960 0.002 0.000 0.261 357 G HA3 0.269 4.230 3.960 0.002 0.000 0.261 357 G C -1.673 173.307 174.900 0.134 0.000 1.197 357 G CA -1.127 44.040 45.100 0.111 0.000 0.870 357 G HN 0.454 nan 8.290 nan 0.000 0.548 358 P HA -0.040 nan 4.420 nan 0.000 0.220 358 P C 0.829 178.184 177.300 0.092 0.000 1.148 358 P CA 1.182 64.336 63.100 0.090 0.000 0.803 358 P CB 0.373 32.113 31.700 0.068 0.000 0.782 359 K N -0.687 119.765 120.400 0.088 0.000 2.440 359 K HA 0.082 4.403 4.320 0.002 0.000 0.206 359 K C 0.655 177.314 176.600 0.097 0.000 1.025 359 K CA -0.149 56.191 56.287 0.088 0.000 1.135 359 K CB 0.193 32.736 32.500 0.072 0.000 0.856 359 K HN -0.088 nan 8.250 nan 0.000 0.502 360 D N 1.737 122.208 120.400 0.118 0.000 2.218 360 D HA -0.147 4.494 4.640 0.002 0.000 0.204 360 D C 1.122 177.495 176.300 0.120 0.000 0.976 360 D CA 1.112 55.184 54.000 0.120 0.000 0.853 360 D CB 0.033 40.950 40.800 0.194 0.000 0.939 360 D HN 0.316 nan 8.370 nan 0.000 0.481 361 N N 0.068 118.855 118.700 0.146 0.000 2.251 361 N HA -0.052 4.689 4.740 0.002 0.000 0.217 361 N C -0.717 174.922 175.510 0.215 0.000 1.124 361 N CA -0.021 53.135 53.050 0.176 0.000 0.843 361 N CB 0.393 39.003 38.487 0.205 0.000 1.024 361 N HN -0.117 nan 8.380 nan 0.000 0.501 362 D N 0.715 121.212 120.400 0.161 0.000 2.432 362 D HA 0.215 4.856 4.640 0.002 0.000 0.265 362 D C 0.485 176.874 176.300 0.148 0.000 1.160 362 D CA -0.568 53.532 54.000 0.166 0.000 0.911 362 D CB 0.735 41.611 40.800 0.126 0.000 1.052 362 D HN -0.109 nan 8.370 nan 0.000 0.508 363 L N 3.171 124.510 121.223 0.193 0.000 2.465 363 L HA 0.100 4.442 4.340 0.002 0.000 0.224 363 L C 2.135 179.129 176.870 0.206 0.000 1.145 363 L CA 0.743 55.660 54.840 0.128 0.000 0.834 363 L CB -0.305 41.860 42.059 0.176 0.000 0.944 363 L HN 0.544 nan 8.230 nan 0.000 0.451 364 I N -1.262 119.452 120.570 0.239 0.000 2.286 364 I HA -0.240 3.932 4.170 0.002 0.000 0.245 364 I C 1.838 178.062 176.117 0.179 0.000 1.104 364 I CA 1.336 62.780 61.300 0.239 0.000 1.397 364 I CB -0.049 38.049 38.000 0.163 0.000 1.072 364 I HN 0.200 nan 8.210 nan 0.000 0.417 365 L N 0.559 121.861 121.223 0.131 0.000 2.556 365 L HA 0.051 4.392 4.340 0.002 0.000 0.226 365 L C 1.812 178.735 176.870 0.089 0.000 1.089 365 L CA 0.103 55.003 54.840 0.100 0.000 0.864 365 L CB -0.465 41.642 42.059 0.079 0.000 1.067 365 L HN 0.323 nan 8.230 nan 0.000 0.477 366 N N -0.313 118.441 118.700 0.090 0.000 2.573 366 N HA -0.256 4.485 4.740 0.002 0.000 0.187 366 N C 0.990 176.583 175.510 0.138 0.000 1.107 366 N CA 1.178 54.279 53.050 0.085 0.000 0.918 366 N CB -0.190 38.335 38.487 0.064 0.000 0.966 366 N HN 0.396 nan 8.380 nan 0.000 0.448 367 Y N -0.259 120.016 120.300 -0.042 0.000 2.717 367 Y HA 0.545 5.096 4.550 0.002 0.000 0.250 367 Y C 0.084 175.981 175.900 -0.005 0.000 1.149 367 Y CA -0.850 57.222 58.100 -0.047 0.000 1.211 367 Y CB 0.268 38.662 38.460 -0.110 0.000 1.289 367 Y HN 0.178 nan 8.280 nan 0.000 0.552 368 A N 1.293 124.155 122.820 0.069 0.000 2.454 368 A HA 0.371 4.692 4.320 0.002 0.000 0.260 368 A C 0.566 178.124 177.584 -0.044 0.000 1.106 368 A CA -0.142 51.920 52.037 0.042 0.000 0.780 368 A CB 0.495 19.535 19.000 0.066 0.000 1.044 368 A HN 0.314 nan 8.150 nan 0.000 0.498 369 K N 1.253 121.617 120.400 -0.060 0.000 2.274 369 K HA 0.086 4.407 4.320 0.002 0.000 0.219 369 K C 0.339 176.918 176.600 -0.035 0.000 1.058 369 K CA 0.871 57.109 56.287 -0.080 0.000 0.920 369 K CB -0.210 32.220 32.500 -0.118 0.000 1.124 369 K HN 0.695 nan 8.250 nan 0.000 0.464 370 D N 0.281 120.671 120.400 -0.017 0.000 2.346 370 D HA 0.147 4.788 4.640 0.002 0.000 0.206 370 D C 0.998 177.302 176.300 0.008 0.000 1.001 370 D CA 0.536 54.534 54.000 -0.004 0.000 0.871 370 D CB 1.033 41.833 40.800 0.000 0.000 0.943 370 D HN 0.295 nan 8.370 nan 0.000 0.518 371 G N -0.281 108.530 108.800 0.019 0.000 2.490 371 G HA2 0.449 4.410 3.960 0.002 0.000 0.308 371 G HA3 0.449 4.410 3.960 0.002 0.000 0.308 371 G C -1.524 173.402 174.900 0.044 0.000 1.286 371 G CA -0.852 44.264 45.100 0.026 0.000 0.825 371 G HN 0.002 nan 8.290 nan 0.000 0.479 372 L N 2.028 123.278 121.223 0.046 0.000 2.399 372 L HA 0.425 4.767 4.340 0.002 0.000 0.266 372 L C -1.586 175.330 176.870 0.076 0.000 1.114 372 L CA -1.615 53.264 54.840 0.064 0.000 0.804 372 L CB 1.472 43.559 42.059 0.046 0.000 1.146 372 L HN 0.332 nan 8.230 nan 0.000 0.451 373 P HA 0.161 nan 4.420 nan 0.000 0.274 373 P C -0.907 176.406 177.300 0.020 0.000 1.237 373 P CA -0.400 62.765 63.100 0.108 0.000 0.793 373 P CB 0.913 32.741 31.700 0.214 0.000 0.977 374 I N 0.388 120.946 120.570 -0.020 0.000 2.396 374 I HA 0.622 4.793 4.170 0.002 0.000 0.292 374 I C 1.247 177.298 176.117 -0.110 0.000 0.999 374 I CA 0.301 61.572 61.300 -0.048 0.000 1.310 374 I CB -0.042 37.935 38.000 -0.039 0.000 1.404 374 I HN 0.765 nan 8.210 nan 0.000 0.496 375 G N 5.666 114.405 108.800 -0.101 0.000 2.361 375 G HA2 0.000 3.961 3.960 0.002 0.000 0.331 375 G HA3 0.000 3.961 3.960 0.002 0.000 0.331 375 G C -1.273 173.555 174.900 -0.120 0.000 1.324 375 G CA -0.980 44.037 45.100 -0.139 0.000 0.984 375 G HN 0.492 nan 8.290 nan 0.000 0.586 376 E N 0.685 120.800 120.200 -0.142 0.000 2.180 376 E HA 0.335 4.686 4.350 0.002 0.000 0.283 376 E C 0.335 176.867 176.600 -0.113 0.000 1.061 376 E CA -0.271 56.053 56.400 -0.126 0.000 0.861 376 E CB 0.868 30.480 29.700 -0.147 0.000 1.056 376 E HN 0.381 nan 8.360 nan 0.000 0.407 377 R N 2.049 122.497 120.500 -0.087 0.000 2.351 377 R HA 0.149 4.490 4.340 0.002 0.000 0.318 377 R C -0.181 176.072 176.300 -0.078 0.000 1.055 377 R CA -0.180 55.884 56.100 -0.060 0.000 0.968 377 R CB 0.202 30.472 30.300 -0.050 0.000 0.974 377 R HN 0.320 nan 8.270 nan 0.000 0.439 378 V N 1.019 120.909 119.914 -0.039 0.000 2.841 378 V HA 0.596 4.717 4.120 0.002 0.000 0.310 378 V C -0.324 175.759 176.094 -0.018 0.000 1.090 378 V CA -1.102 61.186 62.300 -0.019 0.000 0.930 378 V CB 2.088 33.958 31.823 0.077 0.000 1.014 378 V HN 0.557 nan 8.190 nan 0.000 0.425 379 I N 3.298 123.837 120.570 -0.051 0.000 2.412 379 I HA 0.660 4.831 4.170 0.002 0.000 0.296 379 I C -0.631 175.399 176.117 -0.146 0.000 0.987 379 I CA -0.917 60.304 61.300 -0.131 0.000 1.180 379 I CB 2.069 39.978 38.000 -0.152 0.000 1.340 379 I HN 0.492 nan 8.210 nan 0.000 0.455 380 V N 5.958 125.645 119.914 -0.379 0.000 2.540 380 V HA 0.514 4.635 4.120 0.002 0.000 0.302 380 V C -0.622 175.285 176.094 -0.312 0.000 1.035 380 V CA -0.520 61.585 62.300 -0.325 0.000 0.873 380 V CB 1.576 33.066 31.823 -0.554 0.000 0.992 380 V HN 0.931 nan 8.190 nan 0.000 0.428 381 H N 1.840 120.645 119.070 -0.442 0.000 2.990 381 H HA 0.971 5.528 4.556 0.002 0.000 0.343 381 H C -0.239 174.574 175.328 -0.858 0.000 1.270 381 H CA -0.455 55.080 56.048 -0.855 0.000 1.118 381 H CB 2.441 31.869 29.762 -0.558 0.000 1.861 381 H HN 0.982 nan 8.280 nan 0.000 0.544 382 G N -0.359 107.577 108.800 -1.439 0.000 2.323 382 G HA2 0.299 4.260 3.960 0.002 0.000 0.291 382 G HA3 0.299 4.260 3.960 0.002 0.000 0.291 382 G C -2.405 172.018 174.900 -0.795 0.000 1.278 382 G CA -1.034 43.561 45.100 -0.841 0.000 0.860 382 G HN 0.507 nan 8.290 nan 0.000 0.504 383 Y N -1.262 118.986 120.300 -0.087 0.000 2.499 383 Y HA 0.653 5.204 4.550 0.002 0.000 0.347 383 Y C 0.089 176.022 175.900 0.054 0.000 0.987 383 Y CA -0.885 57.248 58.100 0.055 0.000 1.044 383 Y CB 2.710 41.188 38.460 0.031 0.000 1.245 383 Y HN 0.352 nan 8.280 nan 0.000 0.461 384 V N 4.851 124.905 119.914 0.234 0.000 2.417 384 V HA 0.669 4.791 4.120 0.002 0.000 0.291 384 V C -0.428 175.736 176.094 0.117 0.000 1.024 384 V CA -0.774 61.592 62.300 0.110 0.000 0.861 384 V CB 1.215 33.083 31.823 0.075 0.000 0.985 384 V HN 0.793 nan 8.190 nan 0.000 0.436 385 R N 2.577 123.116 120.500 0.065 0.000 2.855 385 R HA 0.665 5.006 4.340 0.002 0.000 0.266 385 R C -1.314 175.006 176.300 0.033 0.000 1.034 385 R CA -0.815 55.320 56.100 0.058 0.000 0.944 385 R CB 1.484 31.809 30.300 0.041 0.000 1.219 385 R HN 0.665 nan 8.270 nan 0.000 0.474 386 D N -0.943 119.480 120.400 0.039 0.000 2.478 386 D HA 0.050 4.691 4.640 0.002 0.000 0.263 386 D C 0.967 177.227 176.300 -0.066 0.000 1.153 386 D CA -0.561 53.449 54.000 0.016 0.000 1.038 386 D CB 0.580 41.424 40.800 0.072 0.000 1.120 386 D HN 0.603 nan 8.370 nan 0.000 0.564 387 Q N -0.677 118.998 119.800 -0.208 0.000 2.364 387 Q HA -0.115 4.226 4.340 0.002 0.000 0.209 387 Q C 0.711 176.423 176.000 -0.480 0.000 0.977 387 Q CA 1.152 56.727 55.803 -0.380 0.000 0.885 387 Q CB -0.532 27.900 28.738 -0.509 0.000 0.941 387 Q HN 0.546 nan 8.270 nan 0.000 0.464 388 F N 0.426 120.412 119.950 0.060 0.000 2.692 388 F HA 0.373 4.901 4.527 0.002 0.000 0.303 388 F C 1.378 177.208 175.800 0.050 0.000 1.114 388 F CA 0.179 58.216 58.000 0.062 0.000 1.361 388 F CB 0.731 39.782 39.000 0.084 0.000 1.063 388 F HN 0.272 nan 8.300 nan 0.000 0.550 389 G N 1.045 109.906 108.800 0.101 0.000 2.162 389 G HA2 -0.317 3.644 3.960 0.002 0.000 0.260 389 G HA3 -0.317 3.644 3.960 0.002 0.000 0.260 389 G C 0.315 175.267 174.900 0.087 0.000 0.976 389 G CA -0.431 44.714 45.100 0.074 0.000 0.655 389 G HN 0.365 nan 8.290 nan 0.000 0.533 390 R N 1.349 121.923 120.500 0.123 0.000 2.441 390 R HA 0.457 4.798 4.340 0.002 0.000 0.284 390 R C -2.104 174.248 176.300 0.087 0.000 1.070 390 R CA -1.558 54.608 56.100 0.111 0.000 1.047 390 R CB 0.790 31.171 30.300 0.136 0.000 1.016 390 R HN 0.167 nan 8.270 nan 0.000 0.477 391 P HA -0.020 nan 4.420 nan 0.000 0.269 391 P C -0.565 176.793 177.300 0.096 0.000 1.209 391 P CA -0.072 63.091 63.100 0.104 0.000 0.776 391 P CB 0.712 32.482 31.700 0.117 0.000 0.876 392 V N 4.168 124.145 119.914 0.104 0.000 2.328 392 V HA 0.201 4.322 4.120 0.002 0.000 0.278 392 V C 0.645 176.800 176.094 0.101 0.000 1.021 392 V CA -0.366 61.987 62.300 0.089 0.000 0.838 392 V CB 0.528 32.398 31.823 0.080 0.000 0.999 392 V HN 0.444 nan 8.190 nan 0.000 0.447 393 K N 4.290 124.748 120.400 0.095 0.000 2.156 393 K HA 0.456 4.777 4.320 0.002 0.000 0.271 393 K C 0.284 176.947 176.600 0.104 0.000 0.995 393 K CA -0.666 55.681 56.287 0.101 0.000 0.890 393 K CB 0.605 33.162 32.500 0.094 0.000 1.073 393 K HN 0.602 nan 8.250 nan 0.000 0.454 394 N N -0.202 118.556 118.700 0.097 0.000 2.735 394 N HA -0.195 4.546 4.740 0.002 0.000 0.248 394 N C -0.852 174.737 175.510 0.130 0.000 1.083 394 N CA 1.002 54.114 53.050 0.103 0.000 0.703 394 N CB -1.258 37.305 38.487 0.127 0.000 1.005 394 N HN 0.771 nan 8.380 nan 0.000 0.550 395 A N 0.128 123.012 122.820 0.107 0.000 2.340 395 A HA 0.539 4.860 4.320 0.002 0.000 0.268 395 A C 0.503 178.152 177.584 0.108 0.000 1.100 395 A CA -0.498 51.608 52.037 0.115 0.000 0.803 395 A CB 0.687 19.735 19.000 0.080 0.000 1.043 395 A HN 0.300 nan 8.150 nan 0.000 0.488 396 L N 3.491 124.800 121.223 0.142 0.000 2.278 396 L HA 0.512 4.853 4.340 0.002 0.000 0.287 396 L C -0.615 176.278 176.870 0.037 0.000 1.072 396 L CA 0.249 55.142 54.840 0.089 0.000 0.819 396 L CB 0.803 42.839 42.059 -0.039 0.000 1.176 396 L HN 0.345 nan 8.230 nan 0.000 0.435 397 V N 5.384 125.311 119.914 0.022 0.000 2.384 397 V HA 0.486 4.607 4.120 0.002 0.000 0.287 397 V C -0.138 175.958 176.094 0.005 0.000 1.020 397 V CA -0.653 61.640 62.300 -0.011 0.000 0.850 397 V CB 1.292 33.035 31.823 -0.133 0.000 0.987 397 V HN 0.760 nan 8.190 nan 0.000 0.436 398 E N 3.009 123.238 120.200 0.048 0.000 2.199 398 E HA 0.723 5.075 4.350 0.002 0.000 0.269 398 E C -0.950 175.743 176.600 0.155 0.000 0.899 398 E CA -0.654 55.787 56.400 0.068 0.000 0.772 398 E CB 2.705 32.444 29.700 0.065 0.000 1.155 398 E HN 0.626 nan 8.360 nan 0.000 0.408 399 V N -0.287 119.674 119.914 0.078 0.000 3.001 399 V HA 0.877 4.998 4.120 0.002 0.000 0.314 399 V C -1.460 174.788 176.094 0.256 0.000 1.099 399 V CA -0.884 61.452 62.300 0.059 0.000 0.989 399 V CB 1.076 32.703 31.823 -0.327 0.000 1.040 399 V HN 0.883 nan 8.190 nan 0.000 0.434 400 W N 2.527 123.800 121.300 -0.044 0.000 3.248 400 W HA 0.855 5.516 4.660 0.003 0.000 0.311 400 W C -1.226 175.341 176.519 0.080 0.000 1.258 400 W CA -0.335 56.996 57.345 -0.023 0.000 1.191 400 W CB 1.063 30.485 29.460 -0.064 0.000 1.389 400 W HN 1.100 nan 8.180 nan 0.000 0.561 401 Q N 1.577 121.503 119.800 0.210 0.000 2.804 401 Q HA 0.730 5.071 4.340 0.002 0.000 0.302 401 Q C -1.371 174.553 176.000 -0.126 0.000 0.885 401 Q CA -1.128 54.688 55.803 0.022 0.000 0.759 401 Q CB 1.303 30.000 28.738 -0.069 0.000 1.465 401 Q HN 1.026 nan 8.270 nan 0.000 0.432 402 A N 0.725 123.131 122.820 -0.689 0.000 2.259 402 A HA 0.464 4.785 4.320 0.002 0.000 0.278 402 A C -0.076 177.357 177.584 -0.253 0.000 1.107 402 A CA -0.030 51.511 52.037 -0.826 0.000 0.828 402 A CB -0.050 18.293 19.000 -1.094 0.000 1.111 402 A HN 0.860 nan 8.150 nan 0.000 0.498 403 N N -0.945 117.642 118.700 -0.189 0.000 2.443 403 N HA 0.430 5.171 4.740 0.002 0.000 0.294 403 N C 1.000 176.314 175.510 -0.327 0.000 1.289 403 N CA -0.107 52.731 53.050 -0.354 0.000 0.966 403 N CB 0.779 39.160 38.487 -0.177 0.000 1.122 403 N HN 0.496 nan 8.380 nan 0.000 0.569 404 A N -0.151 122.455 122.820 -0.357 0.000 2.070 404 A HA -0.094 4.227 4.320 0.002 0.000 0.220 404 A C 1.935 179.462 177.584 -0.095 0.000 1.159 404 A CA 1.326 53.225 52.037 -0.229 0.000 0.656 404 A CB -0.824 18.044 19.000 -0.219 0.000 0.800 404 A HN 0.648 nan 8.150 nan 0.000 0.453 405 S N -1.649 114.027 115.700 -0.041 0.000 2.558 405 S HA 0.352 4.823 4.470 0.002 0.000 0.217 405 S C 1.355 176.082 174.600 0.210 0.000 0.975 405 S CA 0.713 58.952 58.200 0.065 0.000 0.912 405 S CB 0.094 63.318 63.200 0.040 0.000 0.776 405 S HN 1.651 nan 8.310 nan 0.000 0.526 406 G N 1.791 110.669 108.800 0.131 0.000 2.132 406 G HA2 -0.245 3.716 3.960 0.002 0.000 0.228 406 G HA3 -0.245 3.716 3.960 0.002 0.000 0.228 406 G C -0.061 175.059 174.900 0.365 0.000 1.000 406 G CA -0.160 45.079 45.100 0.231 0.000 0.693 406 G HN 0.451 nan 8.290 nan 0.000 0.515 407 R N -0.212 120.408 120.500 0.200 0.000 2.393 407 R HA 0.689 5.030 4.340 0.002 0.000 0.310 407 R C -0.520 175.822 176.300 0.070 0.000 0.968 407 R CA -0.954 55.305 56.100 0.266 0.000 0.867 407 R CB 0.373 30.801 30.300 0.213 0.000 1.124 407 R HN 0.144 nan 8.270 nan 0.000 0.450 408 Y N 2.313 122.702 120.300 0.148 0.000 2.310 408 Y HA 0.339 4.890 4.550 0.002 0.000 0.326 408 Y C 0.811 176.780 175.900 0.115 0.000 1.151 408 Y CA -0.307 57.840 58.100 0.079 0.000 1.195 408 Y CB 1.246 39.686 38.460 -0.034 0.000 1.210 408 Y HN 0.392 nan 8.280 nan 0.000 0.483 409 R N 4.163 124.810 120.500 0.245 0.000 2.870 409 R HA 0.142 4.483 4.340 0.002 0.000 0.254 409 R C -1.328 175.060 176.300 0.146 0.000 1.392 409 R CA 0.048 56.230 56.100 0.137 0.000 1.322 409 R CB -0.458 29.849 30.300 0.013 0.000 1.205 409 R HN 0.713 nan 8.270 nan 0.000 0.597 410 H N 2.976 122.091 119.070 0.075 0.000 2.974 410 H HA 0.233 4.790 4.556 0.002 0.000 0.366 410 H C -2.224 173.123 175.328 0.032 0.000 1.155 410 H CA -1.824 54.236 56.048 0.021 0.000 1.186 410 H CB 2.605 32.359 29.762 -0.013 0.000 1.799 410 H HN 0.224 nan 8.280 nan 0.000 0.541 411 P HA -0.101 nan 4.420 nan 0.000 0.215 411 P C 0.445 177.856 177.300 0.186 0.000 1.157 411 P CA 1.472 64.591 63.100 0.032 0.000 0.874 411 P CB 0.245 31.893 31.700 -0.085 0.000 0.790 412 N N -0.914 118.022 118.700 0.393 0.000 2.575 412 N HA -0.051 4.691 4.740 0.002 0.000 0.192 412 N C 0.081 175.694 175.510 0.173 0.000 1.200 412 N CA -0.080 53.108 53.050 0.230 0.000 0.897 412 N CB -0.303 38.280 38.487 0.160 0.000 0.990 412 N HN 0.149 nan 8.380 nan 0.000 0.449 413 D N 0.812 121.343 120.400 0.218 0.000 2.412 413 D HA 0.104 4.746 4.640 0.002 0.000 0.224 413 D C 0.137 176.580 176.300 0.238 0.000 1.093 413 D CA -0.305 53.848 54.000 0.255 0.000 0.850 413 D CB 0.794 41.792 40.800 0.330 0.000 1.046 413 D HN -0.090 nan 8.370 nan 0.000 0.507 414 Q N 2.764 122.695 119.800 0.217 0.000 2.204 414 Q HA 0.016 4.357 4.340 0.002 0.000 0.209 414 Q C -0.251 175.872 176.000 0.204 0.000 0.861 414 Q CA -0.501 55.405 55.803 0.171 0.000 0.971 414 Q CB -0.133 28.677 28.738 0.120 0.000 1.095 414 Q HN 0.550 nan 8.270 nan 0.000 0.486 415 Y N 1.118 121.485 120.300 0.111 0.000 2.683 415 Y HA -0.110 4.441 4.550 0.002 0.000 0.340 415 Y C 1.356 177.296 175.900 0.067 0.000 1.245 415 Y CA -0.177 57.959 58.100 0.059 0.000 1.485 415 Y CB 0.472 38.975 38.460 0.072 0.000 1.328 415 Y HN 0.143 nan 8.280 nan 0.000 0.603 416 I N 3.535 123.865 120.570 -0.400 0.000 3.001 416 I HA 0.053 4.225 4.170 0.002 0.000 0.268 416 I C 1.088 176.833 176.117 -0.621 0.000 1.267 416 I CA 0.606 61.656 61.300 -0.416 0.000 1.472 416 I CB -0.683 37.179 38.000 -0.230 0.000 1.089 416 I HN 0.818 nan 8.210 nan 0.000 0.468 417 G N 1.436 109.457 108.800 -1.299 0.000 2.353 417 G HA2 0.299 4.260 3.960 0.002 0.000 0.239 417 G HA3 0.299 4.260 3.960 0.002 0.000 0.239 417 G C 0.108 174.877 174.900 -0.219 0.000 1.295 417 G CA 0.138 44.870 45.100 -0.613 0.000 0.884 417 G HN 0.490 nan 8.290 nan 0.000 0.537 418 A N 2.613 125.368 122.820 -0.109 0.000 2.462 418 A HA 0.504 4.825 4.320 0.002 0.000 0.243 418 A C 0.484 178.072 177.584 0.005 0.000 1.076 418 A CA -0.187 51.825 52.037 -0.042 0.000 0.773 418 A CB 0.479 19.462 19.000 -0.029 0.000 1.010 418 A HN 0.799 nan 8.150 nan 0.000 0.493 419 M N 1.527 121.146 119.600 0.031 0.000 2.255 419 M HA 0.266 4.747 4.480 0.002 0.000 0.336 419 M C -0.402 175.941 176.300 0.071 0.000 1.135 419 M CA 0.069 55.410 55.300 0.069 0.000 1.145 419 M CB 0.808 33.456 32.600 0.079 0.000 1.473 419 M HN 0.662 nan 8.290 nan 0.000 0.462 420 D N 4.578 125.044 120.400 0.110 0.000 2.440 420 D HA 0.356 4.997 4.640 0.002 0.000 0.239 420 D C -1.991 174.415 176.300 0.178 0.000 1.084 420 D CA -1.810 52.263 54.000 0.122 0.000 0.843 420 D CB 1.567 42.442 40.800 0.126 0.000 1.097 420 D HN 0.371 nan 8.370 nan 0.000 0.531 421 P HA -0.072 nan 4.420 nan 0.000 0.226 421 P C 0.094 177.511 177.300 0.196 0.000 1.146 421 P CA 0.768 63.960 63.100 0.154 0.000 0.773 421 P CB 0.335 32.086 31.700 0.086 0.000 0.772 422 N N -1.880 116.945 118.700 0.209 0.000 2.214 422 N HA 0.172 4.913 4.740 0.002 0.000 0.214 422 N C -0.554 175.180 175.510 0.373 0.000 1.132 422 N CA -0.309 52.877 53.050 0.227 0.000 0.856 422 N CB 0.038 38.614 38.487 0.147 0.000 1.020 422 N HN 0.091 nan 8.380 nan 0.000 0.509 423 F N -0.714 119.367 119.950 0.219 0.000 2.529 423 F HA 0.555 5.083 4.527 0.002 0.000 0.320 423 F C 1.001 176.790 175.800 -0.018 0.000 1.118 423 F CA -0.829 57.249 58.000 0.131 0.000 0.915 423 F CB 1.563 40.590 39.000 0.045 0.000 1.161 423 F HN -0.102 nan 8.300 nan 0.000 0.445 424 G N 1.598 109.862 108.800 -0.893 0.000 2.662 424 G HA2 0.361 4.322 3.960 0.002 0.000 0.207 424 G HA3 0.361 4.322 3.960 0.002 0.000 0.207 424 G C 0.974 175.366 174.900 -0.847 0.000 1.154 424 G CA 0.266 44.701 45.100 -1.108 0.000 0.837 424 G HN 1.639 nan 8.290 nan 0.000 0.580 425 G N -1.367 106.733 108.800 -1.166 0.000 2.134 425 G HA2 -0.097 3.864 3.960 0.002 0.000 0.209 425 G HA3 -0.097 3.864 3.960 0.002 0.000 0.209 425 G C 0.246 175.032 174.900 -0.191 0.000 0.993 425 G CA 0.434 45.182 45.100 -0.587 0.000 0.669 425 G HN 1.621 nan 8.290 nan 0.000 0.519 426 C N -1.022 118.139 119.300 -0.231 0.000 2.888 426 C HA 1.071 5.532 4.460 0.002 0.000 0.308 426 C C 0.587 175.519 174.990 -0.098 0.000 1.213 426 C CA -0.032 58.936 59.018 -0.083 0.000 1.461 426 C CB 1.682 29.376 27.740 -0.077 0.000 1.934 426 C HN 1.831 nan 8.230 nan 0.000 0.474 427 G N 1.546 110.303 108.800 -0.072 0.000 2.649 427 G HA2 0.942 4.903 3.960 0.002 0.000 0.290 427 G HA3 0.942 4.903 3.960 0.002 0.000 0.290 427 G C -1.652 173.214 174.900 -0.056 0.000 1.426 427 G CA -0.879 44.180 45.100 -0.067 0.000 0.794 427 G HN 1.341 nan 8.290 nan 0.000 0.483 428 R N -1.519 118.988 120.500 0.013 0.000 2.712 428 R HA 0.802 5.143 4.340 0.002 0.000 0.272 428 R C -0.828 175.585 176.300 0.190 0.000 1.032 428 R CA -1.005 55.145 56.100 0.083 0.000 0.874 428 R CB 1.662 32.021 30.300 0.099 0.000 1.256 428 R HN 1.039 nan 8.270 nan 0.000 0.468 429 M N 0.406 120.111 119.600 0.175 0.000 2.895 429 M HA 0.435 4.916 4.480 0.002 0.000 0.271 429 M C -1.941 174.302 176.300 -0.094 0.000 1.174 429 M CA -1.071 54.244 55.300 0.026 0.000 0.816 429 M CB 1.812 34.452 32.600 0.066 0.000 1.647 429 M HN 0.541 nan 8.290 nan 0.000 0.506 430 L N 1.751 122.813 121.223 -0.268 0.000 2.334 430 L HA 0.606 4.947 4.340 0.002 0.000 0.276 430 L C 0.516 177.357 176.870 -0.048 0.000 1.014 430 L CA -0.790 53.945 54.840 -0.175 0.000 0.815 430 L CB 2.289 44.172 42.059 -0.294 0.000 1.268 430 L HN 0.947 nan 8.230 nan 0.000 0.428 431 T N -2.178 112.390 114.554 0.022 0.000 2.898 431 T HA 0.202 4.554 4.350 0.002 0.000 0.301 431 T C -0.132 174.612 174.700 0.074 0.000 1.049 431 T CA -0.927 61.216 62.100 0.073 0.000 1.095 431 T CB 1.049 69.977 68.868 0.099 0.000 0.976 431 T HN 0.623 nan 8.240 nan 0.000 0.539 432 D N 0.550 121.016 120.400 0.110 0.000 2.453 432 D HA 0.163 4.804 4.640 0.002 0.000 0.282 432 D C 0.670 177.041 176.300 0.118 0.000 1.222 432 D CA -0.717 53.347 54.000 0.107 0.000 1.079 432 D CB -0.044 40.836 40.800 0.132 0.000 1.128 432 D HN 0.437 nan 8.370 nan 0.000 0.568 433 D N -1.239 119.225 120.400 0.107 0.000 2.310 433 D HA -0.078 4.563 4.640 0.002 0.000 0.212 433 D C 0.641 177.015 176.300 0.123 0.000 0.965 433 D CA 0.634 54.695 54.000 0.102 0.000 0.879 433 D CB -0.087 40.761 40.800 0.080 0.000 0.921 433 D HN 0.302 nan 8.370 nan 0.000 0.510 434 N N -0.333 118.465 118.700 0.163 0.000 2.280 434 N HA 0.076 4.817 4.740 0.002 0.000 0.192 434 N C 1.300 176.994 175.510 0.306 0.000 1.109 434 N CA 0.593 53.770 53.050 0.213 0.000 0.855 434 N CB 1.251 39.890 38.487 0.254 0.000 0.974 434 N HN 0.172 nan 8.380 nan 0.000 0.482 435 G N 0.625 109.575 108.800 0.250 0.000 2.143 435 G HA2 -0.315 3.647 3.960 0.002 0.000 0.249 435 G HA3 -0.315 3.647 3.960 0.002 0.000 0.249 435 G C -0.180 174.877 174.900 0.261 0.000 0.981 435 G CA 0.067 45.317 45.100 0.250 0.000 0.665 435 G HN 0.448 nan 8.290 nan 0.000 0.528 436 Y N 1.214 121.530 120.300 0.027 0.000 2.309 436 Y HA 0.579 5.130 4.550 0.001 0.000 0.327 436 Y C 0.334 176.185 175.900 -0.082 0.000 1.172 436 Y CA -0.828 57.093 58.100 -0.299 0.000 1.280 436 Y CB 0.467 38.708 38.460 -0.365 0.000 1.234 436 Y HN 0.551 nan 8.280 nan 0.000 0.512 437 Y N 3.320 123.107 120.300 -0.855 0.000 2.581 437 Y HA 0.743 5.294 4.550 0.002 0.000 0.345 437 Y C -2.059 173.416 175.900 -0.708 0.000 1.036 437 Y CA -1.643 56.134 58.100 -0.539 0.000 1.042 437 Y CB 1.256 39.581 38.460 -0.224 0.000 1.289 437 Y HN 0.557 nan 8.280 nan 0.000 0.471 438 V N 4.729 124.484 119.914 -0.264 0.000 2.891 438 V HA 0.795 4.916 4.120 0.002 0.000 0.304 438 V C -1.958 174.263 176.094 0.211 0.000 1.171 438 V CA -0.907 61.277 62.300 -0.193 0.000 0.943 438 V CB 1.703 33.399 31.823 -0.212 0.000 1.037 438 V HN 1.086 nan 8.190 nan 0.000 0.427 439 F N 3.974 123.973 119.950 0.081 0.000 2.664 439 F HA 0.873 5.401 4.527 0.002 0.000 0.317 439 F C -0.901 174.965 175.800 0.111 0.000 1.108 439 F CA -1.116 56.954 58.000 0.117 0.000 0.957 439 F CB 1.699 40.800 39.000 0.168 0.000 1.365 439 F HN 0.691 nan 8.300 nan 0.000 0.475 440 R N 1.108 121.774 120.500 0.276 0.000 2.686 440 R HA 0.767 5.108 4.340 0.002 0.000 0.286 440 R C -1.463 175.018 176.300 0.301 0.000 0.969 440 R CA -0.192 55.991 56.100 0.137 0.000 0.898 440 R CB 2.229 32.593 30.300 0.107 0.000 1.183 440 R HN 1.099 nan 8.270 nan 0.000 0.456 441 T N 2.457 117.151 114.554 0.234 0.000 2.648 441 T HA 0.449 4.800 4.350 0.002 0.000 0.304 441 T C -1.606 173.198 174.700 0.174 0.000 1.312 441 T CA -0.627 61.667 62.100 0.323 0.000 1.023 441 T CB 0.962 70.118 68.868 0.480 0.000 1.612 441 T HN 0.339 nan 8.240 nan 0.000 0.487 442 I N 2.692 123.337 120.570 0.125 0.000 2.377 442 I HA 0.412 4.583 4.170 0.002 0.000 0.293 442 I C 0.428 176.437 176.117 -0.181 0.000 0.987 442 I CA -0.750 60.471 61.300 -0.133 0.000 1.185 442 I CB 1.485 39.215 38.000 -0.450 0.000 1.341 442 I HN 0.678 nan 8.210 nan 0.000 0.455 443 K N 8.389 128.653 120.400 -0.228 0.000 2.447 443 K HA 0.169 4.490 4.320 0.002 0.000 0.281 443 K C -2.240 174.159 176.600 -0.334 0.000 1.031 443 K CA -0.958 55.114 56.287 -0.358 0.000 1.019 443 K CB 0.537 32.732 32.500 -0.508 0.000 0.918 443 K HN 0.309 nan 8.250 nan 0.000 0.476 444 P HA 0.095 nan 4.420 nan 0.000 0.274 444 P C -0.294 176.890 177.300 -0.194 0.000 1.231 444 P CA -0.381 62.564 63.100 -0.258 0.000 0.790 444 P CB 1.095 32.636 31.700 -0.265 0.000 0.951 445 G N 2.139 110.866 108.800 -0.121 0.000 2.504 445 G HA2 0.459 4.420 3.960 0.002 0.000 0.288 445 G HA3 0.459 4.420 3.960 0.002 0.000 0.288 445 G C -2.633 172.323 174.900 0.094 0.000 1.182 445 G CA -1.513 43.582 45.100 -0.007 0.000 0.894 445 G HN 0.320 nan 8.290 nan 0.000 0.521 446 P HA 0.094 nan 4.420 nan 0.000 0.269 446 P C -1.251 176.290 177.300 0.402 0.000 1.215 446 P CA 0.161 63.453 63.100 0.320 0.000 0.780 446 P CB 0.390 32.288 31.700 0.329 0.000 0.898 447 Y N 4.127 124.566 120.300 0.232 0.000 2.326 447 Y HA 0.423 4.974 4.550 0.002 0.000 0.331 447 Y C -2.565 173.231 175.900 -0.173 0.000 0.962 447 Y CA -2.864 55.248 58.100 0.021 0.000 1.167 447 Y CB 1.487 40.043 38.460 0.160 0.000 1.148 447 Y HN 0.272 nan 8.280 nan 0.000 0.463 448 P HA 0.180 nan 4.420 nan 0.000 0.279 448 P C -1.124 175.583 177.300 -0.988 0.000 1.239 448 P CA 0.147 62.305 63.100 -1.571 0.000 0.789 448 P CB 1.021 31.344 31.700 -2.295 0.000 0.933 449 W N 2.129 122.961 121.300 -0.780 0.000 3.042 449 W HA 0.485 5.146 4.660 0.001 0.000 0.342 449 W C -1.439 174.918 176.519 -0.269 0.000 1.240 449 W CA -1.285 55.801 57.345 -0.432 0.000 1.166 449 W CB 0.698 30.076 29.460 -0.137 0.000 1.469 449 W HN 0.247 nan 8.180 nan 0.000 0.579 450 R N 2.850 123.250 120.500 -0.167 0.000 2.287 450 R HA 0.156 4.497 4.340 0.002 0.000 0.327 450 R C -0.458 175.572 176.300 -0.451 0.000 1.109 450 R CA 0.219 56.130 56.100 -0.314 0.000 1.013 450 R CB 0.287 30.509 30.300 -0.131 0.000 1.126 450 R HN 0.699 nan 8.270 nan 0.000 0.503 451 N N 2.347 120.580 118.700 -0.778 0.000 3.261 451 N HA 0.143 4.884 4.740 0.002 0.000 0.217 451 N C -0.294 174.980 175.510 -0.394 0.000 1.152 451 N CA 0.156 52.799 53.050 -0.679 0.000 1.153 451 N CB 0.634 38.369 38.487 -1.254 0.000 1.474 451 N HN 0.280 nan 8.380 nan 0.000 0.577 452 R N 0.241 120.506 120.500 -0.392 0.000 2.546 452 R HA 0.269 4.610 4.340 0.002 0.000 0.266 452 R C 0.912 177.054 176.300 -0.263 0.000 1.086 452 R CA -0.496 55.463 56.100 -0.235 0.000 1.160 452 R CB 0.615 30.814 30.300 -0.168 0.000 1.138 452 R HN 0.341 nan 8.270 nan 0.000 0.567 453 I N 0.828 121.296 120.570 -0.169 0.000 2.361 453 I HA -0.209 3.962 4.170 0.002 0.000 0.251 453 I C 0.674 176.690 176.117 -0.167 0.000 1.133 453 I CA 1.710 62.915 61.300 -0.157 0.000 1.413 453 I CB -0.302 37.645 38.000 -0.087 0.000 1.073 453 I HN 0.542 nan 8.210 nan 0.000 0.424 454 N N 0.295 118.928 118.700 -0.112 0.000 2.635 454 N HA 0.065 4.807 4.740 0.002 0.000 0.307 454 N C -0.315 175.200 175.510 0.009 0.000 1.433 454 N CA -0.171 52.878 53.050 -0.002 0.000 0.973 454 N CB 0.092 38.640 38.487 0.102 0.000 1.304 454 N HN 0.125 nan 8.380 nan 0.000 0.507 455 E N 0.154 120.187 120.200 -0.278 0.000 2.301 455 E HA 0.227 4.578 4.350 0.002 0.000 0.275 455 E C -1.509 174.966 176.600 -0.208 0.000 1.030 455 E CA -0.047 56.182 56.400 -0.285 0.000 0.852 455 E CB 0.615 29.791 29.700 -0.872 0.000 1.060 455 E HN 0.171 nan 8.360 nan 0.000 0.401 456 W N 3.756 125.122 121.300 0.110 0.000 2.900 456 W HA 0.403 5.064 4.660 0.002 0.000 0.336 456 W C -0.393 176.295 176.519 0.281 0.000 1.064 456 W CA -0.837 56.625 57.345 0.196 0.000 1.237 456 W CB 1.148 30.648 29.460 0.066 0.000 1.391 456 W HN 0.225 nan 8.180 nan 0.000 0.468 457 R N 2.724 123.492 120.500 0.446 0.000 2.490 457 R HA 0.378 4.719 4.340 0.002 0.000 0.280 457 R C -2.214 174.279 176.300 0.321 0.000 1.077 457 R CA -2.289 53.961 56.100 0.250 0.000 1.065 457 R CB -0.122 30.232 30.300 0.089 0.000 1.003 457 R HN 0.112 nan 8.270 nan 0.000 0.470 458 P HA 0.072 nan 4.420 nan 0.000 0.273 458 P C -0.691 176.856 177.300 0.413 0.000 1.250 458 P CA -0.301 62.969 63.100 0.284 0.000 0.793 458 P CB 0.474 32.313 31.700 0.233 0.000 1.011 459 A N 1.915 124.932 122.820 0.328 0.000 2.540 459 A HA 0.337 4.658 4.320 0.002 0.000 0.239 459 A C 0.257 178.047 177.584 0.343 0.000 1.061 459 A CA 0.695 52.892 52.037 0.265 0.000 0.758 459 A CB -0.753 18.328 19.000 0.134 0.000 0.991 459 A HN 0.793 nan 8.150 nan 0.000 0.502 460 H N -0.626 118.423 119.070 -0.035 0.000 3.003 460 H HA 0.624 5.181 4.556 0.002 0.000 0.327 460 H C -1.964 173.030 175.328 -0.556 0.000 1.353 460 H CA -1.197 54.593 56.048 -0.430 0.000 1.142 460 H CB 0.809 30.175 29.762 -0.659 0.000 1.864 460 H HN 0.470 nan 8.280 nan 0.000 0.529 461 I N 2.419 122.389 120.570 -1.001 0.000 2.466 461 I HA 0.195 4.366 4.170 0.002 0.000 0.289 461 I C -0.115 175.423 176.117 -0.966 0.000 1.026 461 I CA -0.643 60.092 61.300 -0.942 0.000 1.078 461 I CB 1.795 39.184 38.000 -1.018 0.000 1.249 461 I HN 0.451 nan 8.210 nan 0.000 0.429 462 H N 6.376 124.920 119.070 -0.876 0.000 2.582 462 H HA 0.448 5.006 4.556 0.002 0.000 0.345 462 H C -0.899 173.934 175.328 -0.823 0.000 1.104 462 H CA 0.180 55.527 56.048 -1.169 0.000 1.390 462 H CB 1.408 29.663 29.762 -2.512 0.000 1.461 462 H HN 0.465 nan 8.280 nan 0.000 0.551 463 F N -0.592 119.038 119.950 -0.534 0.000 2.645 463 F HA 0.543 5.071 4.527 0.001 0.000 0.310 463 F C -0.792 175.010 175.800 0.004 0.000 1.102 463 F CA -1.019 56.871 58.000 -0.183 0.000 0.952 463 F CB 1.855 40.827 39.000 -0.047 0.000 1.326 463 F HN 0.378 nan 8.300 nan 0.000 0.456 464 S N 1.930 117.796 115.700 0.278 0.000 2.540 464 S HA 0.838 5.309 4.470 0.002 0.000 0.275 464 S C -1.921 172.777 174.600 0.163 0.000 1.123 464 S CA -0.501 57.800 58.200 0.168 0.000 0.907 464 S CB 1.433 64.764 63.200 0.218 0.000 1.081 464 S HN 0.736 nan 8.310 nan 0.000 0.476 465 L N 4.298 125.581 121.223 0.100 0.000 2.385 465 L HA 0.671 5.012 4.340 0.002 0.000 0.273 465 L C -0.866 176.022 176.870 0.031 0.000 0.990 465 L CA -0.279 54.606 54.840 0.076 0.000 0.821 465 L CB 1.941 44.055 42.059 0.092 0.000 1.279 465 L HN 0.646 nan 8.230 nan 0.000 0.412 466 I N 2.510 123.121 120.570 0.067 0.000 2.410 466 I HA 0.689 4.860 4.170 0.002 0.000 0.286 466 I C 0.161 176.363 176.117 0.142 0.000 1.009 466 I CA -0.150 61.222 61.300 0.120 0.000 1.111 466 I CB 1.739 39.889 38.000 0.249 0.000 1.262 466 I HN 0.813 nan 8.210 nan 0.000 0.443 467 A N 4.929 127.801 122.820 0.087 0.000 3.251 467 A HA 0.399 4.720 4.320 0.002 0.000 0.194 467 A C 0.850 178.464 177.584 0.051 0.000 1.365 467 A CA -0.040 52.042 52.037 0.075 0.000 1.543 467 A CB 0.272 19.299 19.000 0.047 0.000 1.626 467 A HN 0.615 nan 8.150 nan 0.000 0.563 468 D N -0.222 120.207 120.400 0.048 0.000 2.240 468 D HA 0.185 4.826 4.640 0.002 0.000 0.206 468 D C 0.688 177.036 176.300 0.079 0.000 0.963 468 D CA 1.232 55.264 54.000 0.053 0.000 0.863 468 D CB 0.275 41.124 40.800 0.081 0.000 0.973 468 D HN 0.463 nan 8.370 nan 0.000 0.501 469 G N -0.652 108.175 108.800 0.044 0.000 2.571 469 G HA2 0.158 4.119 3.960 0.002 0.000 0.304 469 G HA3 0.158 4.119 3.960 0.002 0.000 0.304 469 G C -0.026 174.850 174.900 -0.041 0.000 1.314 469 G CA -0.732 44.379 45.100 0.018 0.000 0.975 469 G HN 0.095 nan 8.290 nan 0.000 0.485 470 W N 1.866 123.086 121.300 -0.133 0.000 2.350 470 W HA -0.180 4.482 4.660 0.003 0.000 0.289 470 W C 1.977 178.394 176.519 -0.170 0.000 1.215 470 W CA 1.333 58.610 57.345 -0.114 0.000 1.236 470 W CB 0.154 29.576 29.460 -0.063 0.000 1.130 470 W HN 0.605 nan 8.180 nan 0.000 0.541 471 A N 0.502 123.196 122.820 -0.211 0.000 2.024 471 A HA -0.258 4.063 4.320 0.002 0.000 0.220 471 A C 1.782 179.096 177.584 -0.450 0.000 1.164 471 A CA 1.722 53.553 52.037 -0.343 0.000 0.643 471 A CB -0.760 18.045 19.000 -0.324 0.000 0.806 471 A HN 0.570 nan 8.150 nan 0.000 0.451 472 Q N -0.986 118.502 119.800 -0.519 0.000 2.451 472 Q HA 0.041 4.382 4.340 0.002 0.000 0.206 472 Q C 0.674 176.509 176.000 -0.275 0.000 0.947 472 Q CA -0.217 55.370 55.803 -0.360 0.000 0.937 472 Q CB -0.032 28.538 28.738 -0.281 0.000 1.025 472 Q HN 0.465 nan 8.270 nan 0.000 0.511 473 R N 1.760 122.027 120.500 -0.389 0.000 2.494 473 R HA 0.077 4.418 4.340 0.002 0.000 0.291 473 R C -1.171 174.957 176.300 -0.287 0.000 0.953 473 R CA 0.488 56.338 56.100 -0.416 0.000 1.098 473 R CB -0.070 29.742 30.300 -0.814 0.000 0.911 473 R HN 0.066 nan 8.270 nan 0.000 0.407 474 L N 5.271 126.384 121.223 -0.183 0.000 2.513 474 L HA 0.565 4.906 4.340 0.002 0.000 0.261 474 L C -1.561 175.235 176.870 -0.122 0.000 0.945 474 L CA -0.368 54.394 54.840 -0.130 0.000 0.848 474 L CB 1.765 43.792 42.059 -0.053 0.000 1.334 474 L HN 0.698 nan 8.230 nan 0.000 0.407 475 I N 3.191 123.664 120.570 -0.162 0.000 2.545 475 I HA 0.747 4.918 4.170 0.002 0.000 0.292 475 I C -0.278 175.614 176.117 -0.376 0.000 1.040 475 I CA -0.185 60.984 61.300 -0.218 0.000 1.068 475 I CB 2.158 40.127 38.000 -0.051 0.000 1.251 475 I HN 0.733 nan 8.210 nan 0.000 0.424 476 S N 4.158 119.379 115.700 -0.799 0.000 2.873 476 S HA 0.591 5.062 4.470 0.002 0.000 0.303 476 S C -1.996 172.040 174.600 -0.940 0.000 1.222 476 S CA -0.521 57.217 58.200 -0.771 0.000 0.923 476 S CB 1.935 64.752 63.200 -0.638 0.000 1.286 476 S HN 0.628 nan 8.310 nan 0.000 0.571 477 Q N 0.310 119.776 119.800 -0.557 0.000 2.340 477 Q HA 0.548 4.889 4.340 0.002 0.000 0.276 477 Q C -1.708 174.090 176.000 -0.338 0.000 1.048 477 Q CA -0.678 54.796 55.803 -0.547 0.000 0.832 477 Q CB 2.100 30.387 28.738 -0.752 0.000 1.373 477 Q HN 0.590 nan 8.270 nan 0.000 0.409 478 F N -1.055 118.529 119.950 -0.610 0.000 2.579 478 F HA 0.789 5.317 4.527 0.002 0.000 0.324 478 F C -1.310 173.787 175.800 -1.173 0.000 1.058 478 F CA -0.902 56.565 58.000 -0.889 0.000 0.944 478 F CB 0.878 38.966 39.000 -1.520 0.000 1.245 478 F HN 0.437 nan 8.300 nan 0.000 0.477 479 Y N 0.019 120.188 120.300 -0.220 0.000 2.686 479 Y HA 0.689 5.241 4.550 0.003 0.000 0.330 479 Y C -1.131 174.537 175.900 -0.387 0.000 1.082 479 Y CA -1.412 56.541 58.100 -0.245 0.000 1.158 479 Y CB 1.451 39.872 38.460 -0.066 0.000 1.333 479 Y HN 0.471 nan 8.280 nan 0.000 0.519 480 F N 0.267 120.287 119.950 0.117 0.000 2.458 480 F HA 0.288 4.815 4.527 0.001 0.000 0.336 480 F C 0.236 176.108 175.800 0.120 0.000 1.114 480 F CA -1.179 56.807 58.000 -0.022 0.000 0.987 480 F CB 1.384 40.234 39.000 -0.250 0.000 1.130 480 F HN 0.399 nan 8.300 nan 0.000 0.458 481 E N 1.677 122.102 120.200 0.375 0.000 2.708 481 E HA 0.184 4.535 4.350 0.002 0.000 0.260 481 E C 1.200 177.958 176.600 0.263 0.000 0.937 481 E CA 1.400 57.983 56.400 0.305 0.000 0.953 481 E CB 0.253 30.152 29.700 0.332 0.000 0.915 481 E HN 0.947 nan 8.360 nan 0.000 0.487 482 G N 4.153 113.059 108.800 0.176 0.000 2.268 482 G HA2 -0.296 3.666 3.960 0.002 0.000 0.240 482 G HA3 -0.296 3.666 3.960 0.002 0.000 0.240 482 G C 0.142 175.109 174.900 0.112 0.000 1.010 482 G CA 0.138 45.319 45.100 0.134 0.000 0.618 482 G HN 0.726 nan 8.290 nan 0.000 0.516 483 D N 1.944 122.426 120.400 0.137 0.000 2.451 483 D HA 0.274 4.915 4.640 0.002 0.000 0.254 483 D C 2.107 178.445 176.300 0.064 0.000 1.204 483 D CA 0.999 55.065 54.000 0.110 0.000 0.896 483 D CB 0.771 41.669 40.800 0.163 0.000 1.136 483 D HN 0.467 nan 8.370 nan 0.000 0.499 484 T N 1.634 116.211 114.554 0.039 0.000 2.929 484 T HA -0.126 4.225 4.350 0.002 0.000 0.271 484 T C 2.141 176.847 174.700 0.009 0.000 1.085 484 T CA 0.484 62.594 62.100 0.016 0.000 1.125 484 T CB -0.111 68.757 68.868 -0.000 0.000 0.874 484 T HN 0.437 nan 8.240 nan 0.000 0.494 485 L N -0.074 121.164 121.223 0.025 0.000 2.376 485 L HA 0.180 4.521 4.340 0.002 0.000 0.219 485 L C 2.451 179.318 176.870 -0.005 0.000 1.133 485 L CA 0.507 55.368 54.840 0.035 0.000 0.816 485 L CB -0.563 41.551 42.059 0.092 0.000 0.933 485 L HN 0.264 nan 8.230 nan 0.000 0.449 486 I N 0.010 120.556 120.570 -0.038 0.000 2.264 486 I HA -0.318 3.853 4.170 0.002 0.000 0.248 486 I C 1.831 177.874 176.117 -0.122 0.000 1.111 486 I CA 1.279 62.489 61.300 -0.151 0.000 1.382 486 I CB -0.262 37.659 38.000 -0.132 0.000 1.060 486 I HN 0.295 nan 8.210 nan 0.000 0.418 487 D N -0.020 120.345 120.400 -0.058 0.000 2.348 487 D HA -0.061 4.580 4.640 0.002 0.000 0.216 487 D C 1.938 178.218 176.300 -0.033 0.000 0.970 487 D CA 0.935 54.909 54.000 -0.043 0.000 0.889 487 D CB 0.206 40.993 40.800 -0.022 0.000 0.912 487 D HN 0.258 nan 8.370 nan 0.000 0.524 488 S N -0.485 115.201 115.700 -0.022 0.000 2.526 488 S HA 0.028 4.499 4.470 0.002 0.000 0.220 488 S C 0.814 175.422 174.600 0.013 0.000 1.017 488 S CA -0.477 57.724 58.200 0.001 0.000 0.930 488 S CB 0.754 63.969 63.200 0.026 0.000 0.856 488 S HN 0.293 nan 8.310 nan 0.000 0.497 489 C N 4.993 124.286 119.300 -0.011 0.000 2.651 489 C HA 0.249 4.710 4.460 0.002 0.000 0.410 489 C C -1.298 173.688 174.990 -0.005 0.000 1.372 489 C CA -1.615 57.407 59.018 0.006 0.000 1.707 489 C CB 0.255 27.948 27.740 -0.078 0.000 2.501 489 C HN 0.294 nan 8.230 nan 0.000 0.598 490 P HA -0.050 nan 4.420 nan 0.000 0.221 490 P C 1.431 178.720 177.300 -0.018 0.000 1.150 490 P CA 1.385 64.507 63.100 0.038 0.000 0.800 490 P CB 0.041 31.794 31.700 0.089 0.000 0.787 491 I N -1.329 119.185 120.570 -0.093 0.000 2.252 491 I HA -0.187 3.984 4.170 0.002 0.000 0.245 491 I C 2.092 178.129 176.117 -0.135 0.000 1.102 491 I CA 0.987 62.143 61.300 -0.241 0.000 1.385 491 I CB -0.435 37.300 38.000 -0.442 0.000 1.064 491 I HN -0.064 nan 8.210 nan 0.000 0.414 492 L N 0.878 122.016 121.223 -0.141 0.000 2.156 492 L HA -0.099 4.242 4.340 0.002 0.000 0.208 492 L C 2.114 178.934 176.870 -0.085 0.000 1.095 492 L CA 1.766 56.517 54.840 -0.148 0.000 0.770 492 L CB -0.578 41.281 42.059 -0.334 0.000 0.914 492 L HN 0.036 nan 8.230 nan 0.000 0.439 493 K N -0.915 119.446 120.400 -0.065 0.000 2.504 493 K HA -0.043 4.279 4.320 0.002 0.000 0.195 493 K C 1.745 178.342 176.600 -0.005 0.000 1.036 493 K CA 1.114 57.382 56.287 -0.032 0.000 0.984 493 K CB -0.178 32.309 32.500 -0.022 0.000 0.788 493 K HN 0.585 nan 8.250 nan 0.000 0.488 494 T N -0.689 113.868 114.554 0.006 0.000 2.962 494 T HA -0.026 4.325 4.350 0.002 0.000 0.270 494 T C 0.971 175.690 174.700 0.033 0.000 1.088 494 T CA 0.387 62.508 62.100 0.035 0.000 1.127 494 T CB -0.320 68.590 68.868 0.070 0.000 0.883 494 T HN 0.021 nan 8.240 nan 0.000 0.493 495 I N 3.314 123.895 120.570 0.019 0.000 2.517 495 I HA 0.159 4.330 4.170 0.002 0.000 0.285 495 I C -1.346 174.777 176.117 0.011 0.000 1.106 495 I CA -2.181 59.131 61.300 0.019 0.000 1.402 495 I CB 1.426 39.432 38.000 0.009 0.000 1.399 495 I HN 0.032 nan 8.210 nan 0.000 0.535 496 P HA -0.090 nan 4.420 nan 0.000 0.217 496 P C 0.253 177.557 177.300 0.007 0.000 1.150 496 P CA 0.830 63.939 63.100 0.015 0.000 0.832 496 P CB 0.123 31.837 31.700 0.023 0.000 0.787 497 S N -1.491 114.209 115.700 0.000 0.000 2.549 497 S HA 0.341 4.812 4.470 0.002 0.000 0.297 497 S C 1.123 175.722 174.600 -0.002 0.000 1.115 497 S CA -0.548 57.651 58.200 -0.001 0.000 1.059 497 S CB 2.205 65.403 63.200 -0.003 0.000 1.046 497 S HN -0.207 nan 8.310 nan 0.000 0.506 498 E N 1.633 121.833 120.200 -0.000 0.000 2.085 498 E HA -0.240 4.112 4.350 0.002 0.000 0.194 498 E C 2.184 178.787 176.600 0.006 0.000 0.994 498 E CA 2.273 58.674 56.400 0.001 0.000 0.801 498 E CB -0.336 29.365 29.700 0.003 0.000 0.743 498 E HN 0.892 nan 8.360 nan 0.000 0.453 499 Q N -0.522 119.281 119.800 0.006 0.000 2.167 499 Q HA -0.185 4.157 4.340 0.002 0.000 0.202 499 Q C 1.947 177.954 176.000 0.012 0.000 0.970 499 Q CA 1.138 56.947 55.803 0.010 0.000 0.855 499 Q CB -0.194 28.547 28.738 0.005 0.000 0.911 499 Q HN 0.207 nan 8.270 nan 0.000 0.438 500 Q N 0.926 120.727 119.800 0.001 0.000 2.172 500 Q HA -0.019 4.322 4.340 0.002 0.000 0.200 500 Q C 2.037 178.055 176.000 0.029 0.000 0.964 500 Q CA 1.154 56.956 55.803 -0.001 0.000 0.855 500 Q CB -0.016 28.698 28.738 -0.040 0.000 0.918 500 Q HN 0.501 nan 8.270 nan 0.000 0.444 501 R N 0.161 120.673 120.500 0.020 0.000 2.096 501 R HA -0.039 4.302 4.340 0.002 0.000 0.235 501 R C 2.253 178.587 176.300 0.055 0.000 1.127 501 R CA 0.908 57.021 56.100 0.022 0.000 0.968 501 R CB -0.103 30.186 30.300 -0.018 0.000 0.861 501 R HN 0.127 nan 8.270 nan 0.000 0.440 502 R N 0.139 120.671 120.500 0.053 0.000 2.189 502 R HA 0.018 4.359 4.340 0.002 0.000 0.218 502 R C 2.007 178.381 176.300 0.123 0.000 1.074 502 R CA 0.925 57.071 56.100 0.078 0.000 0.991 502 R CB -0.076 30.257 30.300 0.055 0.000 0.883 502 R HN 0.177 nan 8.270 nan 0.000 0.457 503 A N 0.628 123.519 122.820 0.119 0.000 2.172 503 A HA -0.031 4.291 4.320 0.002 0.000 0.216 503 A C 1.590 179.366 177.584 0.320 0.000 1.154 503 A CA 0.808 52.936 52.037 0.153 0.000 0.701 503 A CB -0.136 18.917 19.000 0.089 0.000 0.789 503 A HN 0.197 nan 8.150 nan 0.000 0.465 504 L N -0.226 121.195 121.223 0.331 0.000 2.741 504 L HA 0.343 4.684 4.340 0.002 0.000 0.237 504 L C -0.424 176.641 176.870 0.325 0.000 1.178 504 L CA -0.090 55.017 54.840 0.445 0.000 0.973 504 L CB 0.002 42.318 42.059 0.429 0.000 1.255 504 L HN 0.240 nan 8.230 nan 0.000 0.498 505 I N 0.753 121.497 120.570 0.290 0.000 2.339 505 I HA 0.358 4.529 4.170 0.002 0.000 0.290 505 I C 0.576 176.789 176.117 0.161 0.000 0.994 505 I CA -0.434 60.978 61.300 0.186 0.000 1.191 505 I CB 1.623 39.727 38.000 0.173 0.000 1.343 505 I HN -0.016 nan 8.210 nan 0.000 0.458 506 A N 7.859 130.659 122.820 -0.033 0.000 2.401 506 A HA 0.592 4.913 4.320 0.002 0.000 0.259 506 A C -0.286 177.475 177.584 0.295 0.000 1.103 506 A CA -0.288 51.770 52.037 0.034 0.000 0.789 506 A CB 0.281 19.084 19.000 -0.329 0.000 1.035 506 A HN 0.706 nan 8.150 nan 0.000 0.491 507 L N 1.909 123.313 121.223 0.301 0.000 2.307 507 L HA 0.311 4.652 4.340 0.002 0.000 0.282 507 L C 0.882 177.875 176.870 0.206 0.000 1.051 507 L CA -0.469 54.529 54.840 0.264 0.000 0.804 507 L CB 1.171 43.317 42.059 0.145 0.000 1.197 507 L HN 0.887 nan 8.230 nan 0.000 0.431 508 E N 2.203 122.451 120.200 0.081 0.000 2.465 508 E HA -0.108 4.243 4.350 0.002 0.000 0.260 508 E C -0.893 175.656 176.600 -0.084 0.000 0.980 508 E CA -0.027 56.234 56.400 -0.231 0.000 0.927 508 E CB 0.646 30.298 29.700 -0.080 0.000 0.934 508 E HN 0.449 nan 8.360 nan 0.000 0.459 509 D N 4.569 124.944 120.400 -0.042 0.000 2.434 509 D HA 0.117 4.758 4.640 0.002 0.000 0.275 509 D C 0.432 176.642 176.300 -0.149 0.000 1.172 509 D CA -0.323 53.674 54.000 -0.006 0.000 0.916 509 D CB 0.557 41.444 40.800 0.144 0.000 1.041 509 D HN 0.491 nan 8.370 nan 0.000 0.501 510 K N 0.383 120.515 120.400 -0.448 0.000 2.147 510 K HA -0.068 4.253 4.320 0.002 0.000 0.205 510 K C 1.416 177.619 176.600 -0.661 0.000 1.049 510 K CA 0.843 56.482 56.287 -1.081 0.000 0.936 510 K CB 0.328 32.344 32.500 -0.807 0.000 0.722 510 K HN 0.130 nan 8.250 nan 0.000 0.446 511 S N 1.142 116.666 115.700 -0.293 0.000 2.447 511 S HA -0.016 4.455 4.470 0.002 0.000 0.233 511 S C 1.054 175.613 174.600 -0.069 0.000 1.006 511 S CA 0.695 58.803 58.200 -0.154 0.000 0.957 511 S CB -0.080 63.069 63.200 -0.086 0.000 0.773 511 S HN 0.344 nan 8.310 nan 0.000 0.507 512 N N 0.566 119.254 118.700 -0.020 0.000 2.270 512 N HA 0.183 4.924 4.740 0.002 0.000 0.198 512 N C -0.549 175.057 175.510 0.161 0.000 1.117 512 N CA 0.065 53.142 53.050 0.046 0.000 0.845 512 N CB 0.013 38.512 38.487 0.019 0.000 0.980 512 N HN 0.212 nan 8.380 nan 0.000 0.486 513 F N 1.274 121.178 119.950 -0.076 0.000 2.553 513 F HA 0.197 4.725 4.527 0.002 0.000 0.356 513 F C 1.180 176.947 175.800 -0.055 0.000 1.142 513 F CA -0.714 57.243 58.000 -0.072 0.000 1.322 513 F CB 0.340 39.303 39.000 -0.061 0.000 1.126 513 F HN -0.191 nan 8.300 nan 0.000 0.599 514 I N 3.548 124.183 120.570 0.108 0.000 2.330 514 I HA 0.144 4.315 4.170 0.002 0.000 0.289 514 I C 0.075 176.221 176.117 0.048 0.000 1.001 514 I CA -0.989 60.342 61.300 0.052 0.000 1.193 514 I CB 1.084 39.089 38.000 0.009 0.000 1.345 514 I HN 0.496 nan 8.210 nan 0.000 0.461 515 E N 6.675 126.908 120.200 0.055 0.000 2.568 515 E HA -0.085 4.267 4.350 0.002 0.000 0.262 515 E C 0.708 177.322 176.600 0.023 0.000 0.961 515 E CA 0.495 56.923 56.400 0.047 0.000 0.945 515 E CB 0.506 30.227 29.700 0.036 0.000 0.924 515 E HN 0.837 nan 8.360 nan 0.000 0.467 516 A N 2.399 125.230 122.820 0.019 0.000 2.774 516 A HA -0.283 4.039 4.320 0.002 0.000 0.290 516 A C 0.615 178.196 177.584 -0.006 0.000 1.484 516 A CA 1.829 53.869 52.037 0.005 0.000 0.863 516 A CB -1.578 17.426 19.000 0.007 0.000 0.989 516 A HN 0.835 nan 8.150 nan 0.000 0.554 517 D N -2.282 118.109 120.400 -0.015 0.000 2.887 517 D HA 0.295 4.937 4.640 0.002 0.000 0.162 517 D C 0.195 176.462 176.300 -0.055 0.000 1.495 517 D CA 1.163 55.148 54.000 -0.025 0.000 1.531 517 D CB 0.291 41.083 40.800 -0.013 0.000 1.459 517 D HN 0.476 nan 8.370 nan 0.000 0.256 518 S N -0.129 115.522 115.700 -0.080 0.000 2.564 518 S HA 0.616 5.087 4.470 0.002 0.000 0.274 518 S C -0.442 173.983 174.600 -0.292 0.000 1.124 518 S CA -0.725 57.389 58.200 -0.143 0.000 0.869 518 S CB 2.915 66.058 63.200 -0.095 0.000 1.105 518 S HN 0.124 nan 8.310 nan 0.000 0.472 519 R N -0.072 120.146 120.500 -0.470 0.000 2.541 519 R HA 0.726 5.067 4.340 0.002 0.000 0.254 519 R C -0.740 175.273 176.300 -0.479 0.000 1.130 519 R CA -0.535 54.940 56.100 -1.041 0.000 1.152 519 R CB 0.974 30.599 30.300 -1.125 0.000 1.222 519 R HN 0.608 nan 8.270 nan 0.000 0.579 520 C N 0.957 120.041 119.300 -0.359 0.000 2.686 520 C HA 0.557 5.018 4.460 0.002 0.000 0.318 520 C C -1.650 173.310 174.990 -0.050 0.000 1.160 520 C CA -0.639 58.367 59.018 -0.019 0.000 1.396 520 C CB 0.403 28.183 27.740 0.068 0.000 1.924 520 C HN 0.711 nan 8.230 nan 0.000 0.471 521 Y N 2.994 123.381 120.300 0.145 0.000 2.446 521 Y HA 0.697 5.248 4.550 0.001 0.000 0.345 521 Y C 0.195 176.188 175.900 0.154 0.000 0.984 521 Y CA -0.464 57.739 58.100 0.171 0.000 1.058 521 Y CB 1.268 39.836 38.460 0.180 0.000 1.220 521 Y HN 0.668 nan 8.280 nan 0.000 0.455 522 R N 2.893 123.537 120.500 0.240 0.000 2.338 522 R HA 0.595 4.936 4.340 0.002 0.000 0.317 522 R C -2.316 174.036 176.300 0.086 0.000 0.968 522 R CA -0.665 55.483 56.100 0.080 0.000 0.849 522 R CB 0.448 30.761 30.300 0.021 0.000 1.128 522 R HN 0.536 nan 8.270 nan 0.000 0.448 523 F N 3.831 123.646 119.950 -0.225 0.000 2.730 523 F HA 0.406 4.934 4.527 0.001 0.000 0.335 523 F C -1.523 174.186 175.800 -0.151 0.000 1.212 523 F CA -0.983 56.855 58.000 -0.270 0.000 1.016 523 F CB 1.502 40.121 39.000 -0.635 0.000 1.290 523 F HN 0.584 nan 8.300 nan 0.000 0.495 524 D N 5.944 125.915 120.400 -0.715 0.000 2.217 524 D HA 0.603 5.244 4.640 0.002 0.000 0.248 524 D C -0.423 175.395 176.300 -0.805 0.000 1.008 524 D CA 0.048 53.745 54.000 -0.506 0.000 0.914 524 D CB 2.397 43.072 40.800 -0.210 0.000 1.182 524 D HN 0.428 nan 8.370 nan 0.000 0.451 525 I N 0.378 120.690 120.570 -0.430 0.000 2.545 525 I HA 0.272 4.443 4.170 0.002 0.000 0.292 525 I C -0.311 175.742 176.117 -0.107 0.000 1.040 525 I CA -0.547 60.575 61.300 -0.297 0.000 1.068 525 I CB 2.291 40.152 38.000 -0.232 0.000 1.251 525 I HN 0.023 nan 8.210 nan 0.000 0.424 526 T N 6.414 120.936 114.554 -0.053 0.000 2.792 526 T HA 0.627 4.978 4.350 0.002 0.000 0.280 526 T C -0.200 174.505 174.700 0.008 0.000 0.990 526 T CA -0.482 61.602 62.100 -0.026 0.000 0.960 526 T CB 1.090 69.931 68.868 -0.045 0.000 0.939 526 T HN 0.253 nan 8.240 nan 0.000 0.439 527 L N 1.918 123.147 121.223 0.010 0.000 2.335 527 L HA 0.614 4.956 4.340 0.002 0.000 0.268 527 L C 0.820 177.696 176.870 0.012 0.000 1.016 527 L CA -1.437 53.414 54.840 0.018 0.000 0.805 527 L CB 1.065 43.136 42.059 0.021 0.000 1.311 527 L HN 0.411 nan 8.230 nan 0.000 0.456 528 R N -0.272 120.241 120.500 0.022 0.000 2.734 528 R HA 0.351 4.692 4.340 0.002 0.000 0.266 528 R C -0.018 176.415 176.300 0.222 0.000 1.044 528 R CA 0.038 56.187 56.100 0.081 0.000 1.128 528 R CB 0.447 30.796 30.300 0.082 0.000 1.010 528 R HN 0.790 nan 8.270 nan 0.000 0.461 529 G N 1.266 110.178 108.800 0.185 0.000 2.448 529 G HA2 0.389 4.351 3.960 0.002 0.000 0.324 529 G HA3 0.389 4.351 3.960 0.002 0.000 0.324 529 G C -0.786 174.278 174.900 0.273 0.000 1.203 529 G CA -0.765 44.477 45.100 0.237 0.000 0.954 529 G HN 0.410 nan 8.290 nan 0.000 0.480 530 R N 0.464 120.900 120.500 -0.106 0.000 2.441 530 R HA 0.314 4.656 4.340 0.002 0.000 0.284 530 R C 0.332 176.712 176.300 0.134 0.000 1.070 530 R CA -0.314 55.594 56.100 -0.319 0.000 1.047 530 R CB 1.151 31.044 30.300 -0.678 0.000 1.016 530 R HN 0.476 nan 8.270 nan 0.000 0.477 531 R N 0.785 121.359 120.500 0.123 0.000 2.528 531 R HA 0.396 4.737 4.340 0.002 0.000 0.271 531 R C -0.371 176.018 176.300 0.148 0.000 1.056 531 R CA -0.527 55.615 56.100 0.070 0.000 1.117 531 R CB 1.264 31.590 30.300 0.044 0.000 1.085 531 R HN 0.545 nan 8.270 nan 0.000 0.530 532 A N 1.089 123.880 122.820 -0.048 0.000 2.295 532 A HA 0.438 4.759 4.320 0.002 0.000 0.318 532 A C -0.405 176.943 177.584 -0.393 0.000 1.134 532 A CA -0.416 51.397 52.037 -0.374 0.000 0.827 532 A CB 1.164 19.764 19.000 -0.667 0.000 1.136 532 A HN 0.591 nan 8.150 nan 0.000 0.493 533 T N 1.272 115.512 114.554 -0.524 0.000 2.794 533 T HA 0.475 4.826 4.350 0.002 0.000 0.280 533 T C -0.390 173.907 174.700 -0.671 0.000 0.987 533 T CA 0.350 62.224 62.100 -0.376 0.000 0.993 533 T CB 0.377 69.127 68.868 -0.197 0.000 0.939 533 T HN 0.539 nan 8.240 nan 0.000 0.449 534 Y N 0.810 120.947 120.300 -0.273 0.000 2.471 534 Y HA 0.390 4.941 4.550 0.002 0.000 0.249 534 Y C 0.283 175.626 175.900 -0.929 0.000 1.116 534 Y CA -0.396 57.343 58.100 -0.601 0.000 1.240 534 Y CB 0.534 38.538 38.460 -0.760 0.000 1.251 534 Y HN 0.575 nan 8.280 nan 0.000 0.527 535 F N -0.431 119.562 119.950 0.072 0.000 3.142 535 F HA 0.352 4.880 4.527 0.002 0.000 0.166 535 F C 0.361 176.167 175.800 0.010 0.000 1.598 535 F CA -1.244 56.781 58.000 0.042 0.000 0.920 535 F CB -0.422 38.605 39.000 0.044 0.000 1.949 535 F HN -0.451 nan 8.300 nan 0.000 0.306 536 E N 1.108 121.442 120.200 0.223 0.000 2.437 536 E HA 0.071 4.422 4.350 0.002 0.000 0.263 536 E C -0.786 175.852 176.600 0.062 0.000 1.030 536 E CA 0.134 56.598 56.400 0.106 0.000 0.934 536 E CB 0.013 29.767 29.700 0.091 0.000 0.943 536 E HN 0.239 nan 8.360 nan 0.000 0.444 537 N N 2.205 120.924 118.700 0.031 0.000 2.707 537 N HA 0.123 4.865 4.740 0.002 0.000 0.235 537 N C -0.897 174.628 175.510 0.026 0.000 1.028 537 N CA -0.233 52.826 53.050 0.015 0.000 0.906 537 N CB 0.521 39.003 38.487 -0.009 0.000 1.131 537 N HN 0.263 nan 8.380 nan 0.000 0.509 538 D N 2.060 122.482 120.400 0.036 0.000 2.355 538 D HA -0.057 4.584 4.640 0.002 0.000 0.218 538 D C 1.685 178.009 176.300 0.039 0.000 1.004 538 D CA 0.065 54.087 54.000 0.038 0.000 0.880 538 D CB 0.363 41.188 40.800 0.042 0.000 0.911 538 D HN 0.399 nan 8.370 nan 0.000 0.528 539 L N 0.209 121.457 121.223 0.042 0.000 2.089 539 L HA -0.124 4.217 4.340 0.002 0.000 0.213 539 L C 0.910 177.806 176.870 0.043 0.000 1.079 539 L CA 1.517 56.387 54.840 0.049 0.000 0.758 539 L CB -0.236 41.856 42.059 0.055 0.000 0.891 539 L HN -0.093 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.575 114.554 0.035 0.000 3.816 540 T HA 0.000 4.351 4.350 0.002 0.000 0.228 540 T CA 0.000 62.118 62.100 0.030 0.000 1.349 540 T CB 0.000 68.885 68.868 0.028 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658