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 1eq9_1_B DATA FIRST_RESID 316 DATA SEQUENCE IVGGKDAPVG KYPYQVSLRL SXGSHRcGAS ILDNNNVLTA AHcVNLNLKV DATA SEQUENCE HVXGTXNYLS ESGDVXXYDV EDAVVNKNYD DFLLRNDVAL VHLTNPIKFN DATA SEQUENCE DLVQPIKLST NDEDLXESNP CTLTGWGSTR LGGXNTPNAL QEIELIVHPQ DATA SEQUENCE KQcERQWXRV IXDSHIcTLT KREGAcHGDS GGPLVANXXX XGAQIGIVSF DATA SEQUENCE GSXPcALGEP DVYTRVSSFV SWINANLKK 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 316 I HA 0.000 nan 4.170 nan 0.000 0.288 316 I C 0.000 176.103 176.117 -0.023 0.000 1.063 316 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 316 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 317 V N 4.485 124.387 119.914 -0.020 0.000 2.439 317 V HA 0.628 4.749 4.120 0.002 0.000 0.282 317 V C 1.111 177.195 176.094 -0.017 0.000 1.039 317 V CA 0.649 62.941 62.300 -0.013 0.000 0.913 317 V CB 1.111 32.927 31.823 -0.012 0.000 0.983 317 V HN 1.135 nan 8.190 nan 0.000 0.460 318 G N 3.447 112.240 108.800 -0.013 0.000 2.143 318 G HA2 -0.151 3.810 3.960 0.002 0.000 0.248 318 G HA3 -0.151 3.810 3.960 0.002 0.000 0.248 318 G C 0.487 175.376 174.900 -0.018 0.000 0.991 318 G CA 0.199 45.291 45.100 -0.013 0.000 0.689 318 G HN 1.290 nan 8.290 nan 0.000 0.522 319 G N -0.936 107.849 108.800 -0.026 0.000 2.574 319 G HA2 0.692 4.654 3.960 0.002 0.000 0.248 319 G HA3 0.692 4.654 3.960 0.002 0.000 0.248 319 G C -0.123 174.761 174.900 -0.028 0.000 1.422 319 G CA 0.147 45.226 45.100 -0.035 0.000 1.051 319 G HN 0.618 nan 8.290 nan 0.000 0.560 320 K N -1.065 119.314 120.400 -0.036 0.000 2.536 320 K HA 0.281 4.602 4.320 0.002 0.000 0.269 320 K C -1.548 175.032 176.600 -0.033 0.000 0.965 320 K CA -0.761 55.513 56.287 -0.022 0.000 0.860 320 K CB 1.882 34.378 32.500 -0.007 0.000 1.423 320 K HN 0.333 nan 8.250 nan 0.000 0.438 321 D N 1.606 121.997 120.400 -0.015 0.000 2.450 321 D HA 0.120 4.762 4.640 0.002 0.000 0.247 321 D C -0.403 175.886 176.300 -0.019 0.000 1.162 321 D CA 0.442 54.432 54.000 -0.017 0.000 0.879 321 D CB 1.079 41.895 40.800 0.027 0.000 1.163 321 D HN 0.585 nan 8.370 nan 0.000 0.472 322 A N 4.128 126.917 122.820 -0.052 0.000 2.354 322 A HA 0.480 4.802 4.320 0.002 0.000 0.269 322 A C -2.142 175.440 177.584 -0.004 0.000 1.109 322 A CA -1.152 50.893 52.037 0.013 0.000 0.800 322 A CB 0.145 19.163 19.000 0.030 0.000 1.045 322 A HN 0.331 nan 8.150 nan 0.000 0.489 323 P HA 0.198 nan 4.420 nan 0.000 0.271 323 P C -0.455 176.818 177.300 -0.045 0.000 1.218 323 P CA -0.272 62.815 63.100 -0.022 0.000 0.780 323 P CB 0.523 32.195 31.700 -0.046 0.000 0.901 324 V N 2.823 122.725 119.914 -0.020 0.000 2.540 324 V HA 0.222 4.343 4.120 0.002 0.000 0.297 324 V C 1.657 177.726 176.094 -0.040 0.000 1.024 324 V CA 1.809 64.097 62.300 -0.020 0.000 1.105 324 V CB -0.398 31.455 31.823 0.049 0.000 0.938 324 V HN 1.033 nan 8.190 nan 0.000 0.482 325 G N 3.984 112.754 108.800 -0.051 0.000 2.184 325 G HA2 -0.354 3.608 3.960 0.002 0.000 0.264 325 G HA3 -0.354 3.608 3.960 0.002 0.000 0.264 325 G C 1.089 175.898 174.900 -0.152 0.000 0.975 325 G CA 0.664 45.724 45.100 -0.066 0.000 0.642 325 G HN 0.745 nan 8.290 nan 0.000 0.536 326 K N -0.580 119.675 120.400 -0.242 0.000 2.148 326 K HA 0.064 4.386 4.320 0.002 0.000 0.204 326 K C 0.223 176.353 176.600 -0.783 0.000 1.050 326 K CA 0.930 56.912 56.287 -0.508 0.000 0.942 326 K CB -0.056 32.058 32.500 -0.643 0.000 0.724 326 K HN 0.491 nan 8.250 nan 0.000 0.446 327 Y N 0.670 120.818 120.300 -0.253 0.000 2.747 327 Y HA 0.245 4.796 4.550 0.002 0.000 0.362 327 Y C -1.900 173.686 175.900 -0.524 0.000 1.026 327 Y CA -2.143 55.641 58.100 -0.526 0.000 1.135 327 Y CB 1.326 39.420 38.460 -0.610 0.000 1.175 327 Y HN 0.111 nan 8.280 nan 0.000 0.643 328 P HA -0.207 nan 4.420 nan 0.000 0.228 328 P C 0.633 177.921 177.300 -0.021 0.000 1.151 328 P CA 1.374 64.426 63.100 -0.080 0.000 0.770 328 P CB -0.032 31.657 31.700 -0.017 0.000 0.786 329 Y N -1.367 118.985 120.300 0.087 0.000 2.511 329 Y HA 0.370 4.921 4.550 0.002 0.000 0.279 329 Y C 1.170 177.140 175.900 0.118 0.000 1.157 329 Y CA -1.121 57.026 58.100 0.079 0.000 1.300 329 Y CB -1.386 37.103 38.460 0.049 0.000 1.052 329 Y HN -0.157 nan 8.280 nan 0.000 0.529 330 Q N 2.049 121.788 119.800 -0.102 0.000 2.313 330 Q HA 0.414 4.755 4.340 0.002 0.000 0.266 330 Q C -1.097 175.046 176.000 0.238 0.000 0.989 330 Q CA -0.076 55.764 55.803 0.063 0.000 0.890 330 Q CB 1.007 29.677 28.738 -0.113 0.000 1.200 330 Q HN 0.246 nan 8.270 nan 0.000 0.396 331 V N 3.025 123.126 119.914 0.312 0.000 2.769 331 V HA 0.598 4.719 4.120 0.002 0.000 0.312 331 V C -0.707 175.642 176.094 0.424 0.000 1.061 331 V CA -0.826 61.669 62.300 0.326 0.000 0.931 331 V CB 2.131 34.098 31.823 0.240 0.000 1.010 331 V HN 0.794 nan 8.190 nan 0.000 0.433 332 S N 4.325 120.210 115.700 0.308 0.000 2.566 332 S HA 0.620 5.091 4.470 0.002 0.000 0.324 332 S C -0.876 173.811 174.600 0.144 0.000 1.081 332 S CA -0.574 57.746 58.200 0.199 0.000 1.105 332 S CB 0.299 63.331 63.200 -0.280 0.000 0.981 332 S HN 0.566 nan 8.310 nan 0.000 0.464 333 L N 6.010 127.272 121.223 0.065 0.000 2.278 333 L HA 0.523 4.865 4.340 0.002 0.000 0.287 333 L C 0.519 177.345 176.870 -0.073 0.000 1.072 333 L CA -0.310 54.544 54.840 0.023 0.000 0.819 333 L CB 0.626 42.678 42.059 -0.013 0.000 1.176 333 L HN 0.533 nan 8.230 nan 0.000 0.435 334 R N 3.570 124.081 120.500 0.018 0.000 2.514 334 R HA 0.555 4.897 4.340 0.002 0.000 0.301 334 R C -1.143 175.153 176.300 -0.007 0.000 0.962 334 R CA -1.020 55.052 56.100 -0.047 0.000 0.882 334 R CB 2.454 32.681 30.300 -0.122 0.000 1.143 334 R HN 0.303 nan 8.270 nan 0.000 0.452 335 L N 2.206 123.405 121.223 -0.040 0.000 2.276 335 L HA 0.321 4.663 4.340 0.002 0.000 0.286 335 L C -0.467 176.393 176.870 -0.016 0.000 1.024 335 L CA 0.587 55.414 54.840 -0.023 0.000 0.826 335 L CB 1.180 43.216 42.059 -0.038 0.000 1.211 335 L HN 0.778 nan 8.230 nan 0.000 0.422 339 S N 0.364 116.027 115.700 -0.062 0.000 2.454 339 S HA 0.513 4.984 4.470 0.002 0.000 0.306 339 S C -0.188 174.376 174.600 -0.061 0.000 1.100 339 S CA -0.510 57.656 58.200 -0.057 0.000 1.087 339 S CB 0.755 63.936 63.200 -0.032 0.000 1.019 339 S HN 0.457 nan 8.310 nan 0.000 0.480 340 H N 3.136 122.116 119.070 -0.149 0.000 3.094 340 H HA 0.160 4.718 4.556 0.003 0.000 0.320 340 H C 1.063 176.356 175.328 -0.057 0.000 1.000 340 H CA 1.059 57.022 56.048 -0.142 0.000 1.413 340 H CB 0.496 30.149 29.762 -0.182 0.000 1.405 340 H HN 0.715 nan 8.280 nan 0.000 0.586 341 R N 2.763 122.907 120.500 -0.594 0.000 2.215 341 R HA 0.290 4.632 4.340 0.002 0.000 0.190 341 R C -0.565 175.483 176.300 -0.420 0.000 0.968 341 R CA 0.633 56.517 56.100 -0.360 0.000 1.122 341 R CB 0.542 30.719 30.300 -0.206 0.000 1.151 341 R HN 0.594 nan 8.270 nan 0.000 0.582 342 c N -1.009 117.256 118.600 -0.559 0.000 3.318 342 c HA 0.668 5.239 4.570 0.002 0.000 0.322 342 c C 0.162 174.234 174.090 -0.031 0.000 1.398 342 c CA -0.849 55.352 56.329 -0.213 0.000 1.339 342 c CB 1.450 43.915 42.510 -0.074 0.000 1.668 342 c HN 0.610 nan 8.230 nan 0.000 0.462 343 G N 0.087 109.007 108.800 0.200 0.000 2.522 343 G HA2 0.859 4.820 3.960 0.002 0.000 0.304 343 G HA3 0.859 4.820 3.960 0.002 0.000 0.304 343 G C -0.648 174.370 174.900 0.197 0.000 1.210 343 G CA 0.417 45.705 45.100 0.313 0.000 0.960 343 G HN 1.614 nan 8.290 nan 0.000 0.497 344 A N -0.919 122.032 122.820 0.218 0.000 2.483 344 A HA 0.827 5.149 4.320 0.002 0.000 0.294 344 A C -0.411 177.295 177.584 0.204 0.000 1.077 344 A CA 0.159 52.299 52.037 0.171 0.000 0.633 344 A CB 0.902 19.987 19.000 0.142 0.000 1.318 344 A HN 2.106 nan 8.150 nan 0.000 0.455 345 S N -0.589 115.219 115.700 0.181 0.000 2.569 345 S HA 0.777 5.249 4.470 0.002 0.000 0.280 345 S C -0.850 173.853 174.600 0.173 0.000 1.111 345 S CA -0.608 57.721 58.200 0.216 0.000 0.887 345 S CB 1.097 64.409 63.200 0.188 0.000 1.095 345 S HN 0.829 nan 8.310 nan 0.000 0.476 346 I N 2.711 123.397 120.570 0.194 0.000 2.352 346 I HA 0.191 4.363 4.170 0.002 0.000 0.290 346 I C 0.717 176.901 176.117 0.112 0.000 1.036 346 I CA -0.506 60.890 61.300 0.159 0.000 1.336 346 I CB 0.691 38.807 38.000 0.192 0.000 1.407 346 I HN 0.652 nan 8.210 nan 0.000 0.497 347 L N 4.707 125.992 121.223 0.103 0.000 2.200 347 L HA 0.113 4.455 4.340 0.002 0.000 0.200 347 L C 0.252 177.174 176.870 0.087 0.000 1.072 347 L CA 0.668 55.552 54.840 0.073 0.000 0.787 347 L CB -0.166 41.937 42.059 0.073 0.000 0.957 347 L HN 0.744 nan 8.230 nan 0.000 0.459 348 D N -3.770 116.720 120.400 0.149 0.000 2.970 348 D HA 0.026 4.668 4.640 0.002 0.000 0.344 348 D C 0.042 176.510 176.300 0.279 0.000 1.365 348 D CA -0.637 53.511 54.000 0.247 0.000 0.910 348 D CB 0.036 40.918 40.800 0.137 0.000 1.445 348 D HN -0.260 nan 8.370 nan 0.000 0.532 349 N N -0.888 117.915 118.700 0.173 0.000 2.272 349 N HA -0.041 4.701 4.740 0.002 0.000 0.185 349 N C 0.305 175.732 175.510 -0.138 0.000 1.014 349 N CA 1.339 54.300 53.050 -0.148 0.000 0.870 349 N CB -0.299 38.042 38.487 -0.243 0.000 0.975 349 N HN 0.352 nan 8.380 nan 0.000 0.433 350 N N -1.276 117.393 118.700 -0.052 0.000 2.159 350 N HA 0.168 4.909 4.740 0.002 0.000 0.217 350 N C -1.212 174.309 175.510 0.018 0.000 1.223 350 N CA -0.216 52.806 53.050 -0.047 0.000 0.896 350 N CB 0.599 39.046 38.487 -0.066 0.000 1.064 350 N HN 0.156 nan 8.380 nan 0.000 0.518 351 N N -0.513 118.217 118.700 0.050 0.000 2.249 351 N HA 0.499 5.240 4.740 0.002 0.000 0.296 351 N C -1.631 173.938 175.510 0.098 0.000 1.051 351 N CA -0.577 52.538 53.050 0.108 0.000 0.815 351 N CB 2.751 41.304 38.487 0.112 0.000 1.487 351 N HN -0.271 nan 8.380 nan 0.000 0.475 352 V N 1.958 121.933 119.914 0.102 0.000 2.604 352 V HA 0.449 4.570 4.120 0.002 0.000 0.305 352 V C -0.803 175.348 176.094 0.095 0.000 1.043 352 V CA -0.802 61.557 62.300 0.098 0.000 0.888 352 V CB 1.790 33.668 31.823 0.092 0.000 0.995 352 V HN 0.501 nan 8.190 nan 0.000 0.429 353 L N 4.580 125.863 121.223 0.101 0.000 2.289 353 L HA 0.845 5.186 4.340 0.002 0.000 0.285 353 L C 0.033 176.954 176.870 0.085 0.000 1.049 353 L CA 1.125 56.023 54.840 0.097 0.000 0.804 353 L CB 1.633 43.752 42.059 0.100 0.000 1.195 353 L HN 0.872 nan 8.230 nan 0.000 0.428 354 T N 2.870 117.460 114.554 0.060 0.000 2.645 354 T HA 0.798 5.149 4.350 0.002 0.000 0.300 354 T C -1.387 173.309 174.700 -0.007 0.000 1.210 354 T CA -0.041 62.083 62.100 0.040 0.000 1.034 354 T CB 1.036 69.924 68.868 0.034 0.000 1.537 354 T HN 0.856 nan 8.240 nan 0.000 0.492 355 A N 0.492 123.301 122.820 -0.018 0.000 2.310 355 A HA 0.738 5.059 4.320 0.002 0.000 0.299 355 A C 1.463 178.957 177.584 -0.151 0.000 1.147 355 A CA 0.264 52.261 52.037 -0.068 0.000 0.818 355 A CB 0.376 19.384 19.000 0.013 0.000 1.096 355 A HN 1.195 nan 8.150 nan 0.000 0.495 356 A N 0.267 122.886 122.820 -0.334 0.000 1.972 356 A HA -0.178 4.144 4.320 0.002 0.000 0.219 356 A C 1.829 179.150 177.584 -0.438 0.000 1.169 356 A CA 1.935 53.648 52.037 -0.540 0.000 0.635 356 A CB -1.061 17.266 19.000 -1.122 0.000 0.810 356 A HN 1.063 nan 8.150 nan 0.000 0.446 357 H N -1.040 117.783 119.070 -0.411 0.000 2.457 357 H HA -0.180 4.377 4.556 0.002 0.000 0.297 357 H C 1.717 177.020 175.328 -0.042 0.000 1.092 357 H CA 1.573 57.569 56.048 -0.087 0.000 1.309 357 H CB 0.040 29.836 29.762 0.057 0.000 1.382 357 H HN 0.536 nan 8.280 nan 0.000 0.535 358 c N 0.836 119.368 118.600 -0.112 0.000 2.468 358 c HA 0.096 4.667 4.570 0.002 0.000 0.277 358 c C 1.052 175.073 174.090 -0.116 0.000 1.400 358 c CA 0.343 56.585 56.329 -0.146 0.000 1.770 358 c CB -0.543 41.919 42.510 -0.081 0.000 1.905 358 c HN 0.393 nan 8.230 nan 0.000 0.519 359 V N -1.382 118.474 119.914 -0.096 0.000 2.914 359 V HA 0.432 4.553 4.120 0.002 0.000 0.314 359 V C -0.104 175.966 176.094 -0.041 0.000 1.084 359 V CA -0.970 61.292 62.300 -0.064 0.000 0.963 359 V CB 1.115 32.906 31.823 -0.053 0.000 1.025 359 V HN 0.369 nan 8.190 nan 0.000 0.432 360 N N 2.462 121.165 118.700 0.005 0.000 1.754 360 N HA -0.130 4.612 4.740 0.002 0.000 0.295 360 N C 0.663 176.176 175.510 0.005 0.000 1.315 360 N CA -0.241 52.813 53.050 0.006 0.000 0.950 360 N CB 0.240 38.730 38.487 0.005 0.000 1.311 360 N HN 0.709 nan 8.380 nan 0.000 0.479 361 L N 2.107 123.335 121.223 0.007 0.000 2.633 361 L HA -0.077 4.265 4.340 0.002 0.000 0.235 361 L C 1.172 178.050 176.870 0.012 0.000 1.163 361 L CA 0.974 55.819 54.840 0.008 0.000 0.859 361 L CB -1.457 40.608 42.059 0.010 0.000 0.973 361 L HN 0.554 nan 8.230 nan 0.000 0.451 362 N N 0.841 119.547 118.700 0.011 0.000 2.715 362 N HA 0.037 4.778 4.740 0.002 0.000 0.254 362 N C 0.124 175.640 175.510 0.010 0.000 1.306 362 N CA -0.150 52.906 53.050 0.011 0.000 0.956 362 N CB -0.418 38.074 38.487 0.008 0.000 1.296 362 N HN 0.053 nan 8.380 nan 0.000 0.512 363 L N -0.024 121.209 121.223 0.016 0.000 4.681 363 L HA -0.305 4.037 4.340 0.002 0.000 0.584 363 L C -0.900 175.994 176.870 0.041 0.000 0.982 363 L CA 1.065 55.919 54.840 0.023 0.000 0.464 363 L CB 0.295 42.361 42.059 0.012 0.000 0.307 363 L HN 0.163 nan 8.230 nan 0.000 1.172 364 K N 4.260 124.704 120.400 0.073 0.000 2.375 364 K HA 0.664 4.986 4.320 0.002 0.000 0.249 364 K C -1.140 175.529 176.600 0.115 0.000 0.942 364 K CA -0.716 55.610 56.287 0.066 0.000 0.806 364 K CB 2.059 34.590 32.500 0.053 0.000 1.227 364 K HN 0.342 nan 8.250 nan 0.000 0.430 365 V N 3.582 123.527 119.914 0.051 0.000 2.350 365 V HA 0.223 4.344 4.120 0.002 0.000 0.276 365 V C -0.196 175.919 176.094 0.036 0.000 1.028 365 V CA -0.550 61.818 62.300 0.113 0.000 0.860 365 V CB 0.572 32.478 31.823 0.140 0.000 0.990 365 V HN 0.535 nan 8.190 nan 0.000 0.453 366 H N 4.025 123.164 119.070 0.114 0.000 2.511 366 H HA 0.665 5.222 4.556 0.002 0.000 0.328 366 H C -0.294 175.124 175.328 0.150 0.000 1.044 366 H CA -0.287 55.823 56.048 0.103 0.000 1.212 366 H CB 2.242 32.009 29.762 0.008 0.000 1.428 366 H HN 0.587 nan 8.280 nan 0.000 0.483 373 Y N 0.617 121.109 120.300 0.319 0.000 2.429 373 Y HA 0.473 5.024 4.550 0.002 0.000 0.342 373 Y C 1.242 177.113 175.900 -0.048 0.000 1.004 373 Y CA -0.863 57.356 58.100 0.198 0.000 1.075 373 Y CB 1.368 39.891 38.460 0.105 0.000 1.214 373 Y HN -0.182 nan 8.280 nan 0.000 0.455 374 L N 0.841 122.044 121.223 -0.034 0.000 2.313 374 L HA -0.104 4.237 4.340 0.002 0.000 0.214 374 L C 1.979 178.778 176.870 -0.118 0.000 1.119 374 L CA 1.324 55.995 54.840 -0.281 0.000 0.809 374 L CB -0.265 41.598 42.059 -0.327 0.000 0.933 374 L HN 0.762 nan 8.230 nan 0.000 0.449 375 S N -1.643 114.060 115.700 0.005 0.000 2.515 375 S HA 0.008 4.480 4.470 0.002 0.000 0.231 375 S C 0.648 175.252 174.600 0.006 0.000 0.987 375 S CA 0.125 58.322 58.200 -0.005 0.000 0.936 375 S CB -0.162 63.036 63.200 -0.003 0.000 0.766 375 S HN 0.416 nan 8.310 nan 0.000 0.528 376 E N 0.444 120.672 120.200 0.047 0.000 2.221 376 E HA 0.468 4.819 4.350 0.002 0.000 0.268 376 E C -0.088 176.541 176.600 0.048 0.000 0.933 376 E CA -0.498 55.943 56.400 0.068 0.000 0.809 376 E CB 1.808 31.599 29.700 0.152 0.000 1.190 376 E HN 0.107 nan 8.360 nan 0.000 0.406 377 S N 0.695 116.446 115.700 0.085 0.000 2.439 377 S HA 0.120 4.592 4.470 0.002 0.000 0.224 377 S C 0.934 175.676 174.600 0.236 0.000 1.029 377 S CA 0.457 58.763 58.200 0.176 0.000 0.946 377 S CB 0.051 63.334 63.200 0.140 0.000 0.797 377 S HN 0.860 nan 8.310 nan 0.000 0.504 378 G N 2.046 110.933 108.800 0.145 0.000 2.564 378 G HA2 -0.227 3.734 3.960 0.002 0.000 0.273 378 G HA3 -0.227 3.734 3.960 0.002 0.000 0.273 378 G C -1.106 173.843 174.900 0.082 0.000 1.242 378 G CA 0.016 45.196 45.100 0.135 0.000 0.951 378 G HN 0.373 nan 8.290 nan 0.000 0.564 379 D N 0.581 121.032 120.400 0.084 0.000 2.249 379 D HA 0.567 5.209 4.640 0.002 0.000 0.246 379 D C 0.737 176.960 176.300 -0.129 0.000 1.114 379 D CA -0.100 53.891 54.000 -0.015 0.000 0.854 379 D CB 1.565 42.443 40.800 0.131 0.000 1.132 379 D HN 0.466 nan 8.370 nan 0.000 0.461 384 D N 1.664 122.116 120.400 0.086 0.000 2.225 384 D HA 0.454 5.096 4.640 0.002 0.000 0.249 384 D C -0.677 175.666 176.300 0.073 0.000 1.052 384 D CA -0.348 53.681 54.000 0.049 0.000 0.909 384 D CB 2.504 43.317 40.800 0.021 0.000 1.186 384 D HN 0.159 nan 8.370 nan 0.000 0.431 385 V N 1.894 121.840 119.914 0.054 0.000 2.432 385 V HA 0.037 4.159 4.120 0.002 0.000 0.275 385 V C 1.484 177.609 176.094 0.051 0.000 1.043 385 V CA -0.135 62.198 62.300 0.055 0.000 0.925 385 V CB 1.505 33.352 31.823 0.040 0.000 0.985 385 V HN 0.617 nan 8.190 nan 0.000 0.466 386 E N 3.049 123.290 120.200 0.069 0.000 2.102 386 E HA 0.023 4.375 4.350 0.002 0.000 0.190 386 E C 0.235 176.874 176.600 0.064 0.000 0.971 386 E CA 0.746 57.187 56.400 0.067 0.000 0.821 386 E CB 0.516 30.266 29.700 0.084 0.000 0.777 386 E HN 0.861 nan 8.360 nan 0.000 0.460 387 D N -1.815 118.626 120.400 0.068 0.000 2.710 387 D HA 0.456 5.097 4.640 0.002 0.000 0.276 387 D C -2.021 174.236 176.300 -0.072 0.000 1.267 387 D CA -0.286 53.727 54.000 0.021 0.000 0.772 387 D CB 1.690 42.526 40.800 0.060 0.000 1.299 387 D HN 0.110 nan 8.370 nan 0.000 0.421 388 A N 0.913 123.679 122.820 -0.090 0.000 2.343 388 A HA 0.644 4.966 4.320 0.002 0.000 0.308 388 A C -1.288 176.227 177.584 -0.115 0.000 1.092 388 A CA -0.585 51.375 52.037 -0.128 0.000 0.751 388 A CB 1.470 20.435 19.000 -0.058 0.000 1.203 388 A HN 0.356 nan 8.150 nan 0.000 0.452 389 V N 3.419 123.240 119.914 -0.155 0.000 2.328 389 V HA 0.365 4.487 4.120 0.002 0.000 0.278 389 V C -0.091 176.101 176.094 0.164 0.000 1.021 389 V CA -0.513 61.781 62.300 -0.011 0.000 0.838 389 V CB 1.130 32.909 31.823 -0.074 0.000 0.999 389 V HN 0.630 nan 8.190 nan 0.000 0.447 390 V N 4.284 124.289 119.914 0.151 0.000 2.481 390 V HA 0.268 4.389 4.120 0.002 0.000 0.286 390 V C 0.509 176.706 176.094 0.171 0.000 1.042 390 V CA -0.761 61.600 62.300 0.101 0.000 0.928 390 V CB 1.604 33.438 31.823 0.018 0.000 0.986 390 V HN 0.973 nan 8.190 nan 0.000 0.462 391 N N 3.363 122.007 118.700 -0.093 0.000 2.359 391 N HA -0.041 4.700 4.740 0.002 0.000 0.261 391 N C 1.451 176.962 175.510 0.003 0.000 1.267 391 N CA 0.099 52.976 53.050 -0.288 0.000 0.864 391 N CB 0.539 38.532 38.487 -0.823 0.000 1.063 391 N HN 0.769 nan 8.380 nan 0.000 0.474 392 K N 2.140 122.608 120.400 0.114 0.000 2.280 392 K HA -0.143 4.178 4.320 0.002 0.000 0.202 392 K C 0.076 176.725 176.600 0.081 0.000 1.047 392 K CA 1.134 57.492 56.287 0.119 0.000 0.942 392 K CB 0.033 32.618 32.500 0.142 0.000 0.739 392 K HN 0.500 nan 8.250 nan 0.000 0.457 393 N N 0.379 119.106 118.700 0.045 0.000 2.270 393 N HA -0.045 4.696 4.740 0.002 0.000 0.198 393 N C -0.615 174.929 175.510 0.056 0.000 1.117 393 N CA -0.162 52.912 53.050 0.040 0.000 0.845 393 N CB 0.021 38.526 38.487 0.031 0.000 0.980 393 N HN 0.215 nan 8.380 nan 0.000 0.486 394 Y N 2.576 122.837 120.300 -0.064 0.000 2.632 394 Y HA 0.016 4.567 4.550 0.002 0.000 0.329 394 Y C -0.092 175.805 175.900 -0.006 0.000 1.174 394 Y CA -0.174 57.891 58.100 -0.058 0.000 1.469 394 Y CB 0.286 38.706 38.460 -0.067 0.000 1.242 394 Y HN -0.085 nan 8.280 nan 0.000 0.540 395 D N 5.042 125.134 120.400 -0.515 0.000 2.505 395 D HA 0.081 4.723 4.640 0.002 0.000 0.250 395 D C -0.293 175.619 176.300 -0.648 0.000 1.164 395 D CA -0.346 53.380 54.000 -0.457 0.000 0.870 395 D CB 1.136 41.844 40.800 -0.153 0.000 1.160 395 D HN 0.839 nan 8.370 nan 0.000 0.549 396 D N 2.334 122.310 120.400 -0.707 0.000 2.363 396 D HA -0.063 4.579 4.640 0.002 0.000 0.220 396 D C 1.215 177.440 176.300 -0.124 0.000 0.994 396 D CA 0.430 54.176 54.000 -0.422 0.000 0.890 396 D CB 0.070 40.750 40.800 -0.200 0.000 0.906 396 D HN 0.325 nan 8.370 nan 0.000 0.530 397 F N 0.040 119.890 119.950 -0.167 0.000 2.274 397 F HA 0.235 4.764 4.527 0.003 0.000 0.288 397 F C 1.469 177.302 175.800 0.054 0.000 1.069 397 F CA 0.725 58.697 58.000 -0.047 0.000 1.343 397 F CB 0.122 39.110 39.000 -0.019 0.000 1.089 397 F HN -0.081 nan 8.300 nan 0.000 0.517 398 L N 0.426 121.698 121.223 0.081 0.000 2.509 398 L HA 0.099 4.441 4.340 0.002 0.000 0.222 398 L C 0.352 177.135 176.870 -0.144 0.000 1.123 398 L CA 0.069 54.874 54.840 -0.059 0.000 0.856 398 L CB -0.325 41.711 42.059 -0.038 0.000 0.985 398 L HN 0.113 nan 8.230 nan 0.000 0.456 399 L N 0.545 121.686 121.223 -0.136 0.000 3.533 399 L HA -0.233 4.109 4.340 0.002 0.000 0.477 399 L C -0.071 176.886 176.870 0.146 0.000 1.306 399 L CA 0.366 55.144 54.840 -0.103 0.000 0.850 399 L CB -1.730 40.045 42.059 -0.473 0.000 1.654 399 L HN 0.391 nan 8.230 nan 0.000 0.863 400 R N 0.389 120.945 120.500 0.095 0.000 2.803 400 R HA 0.515 4.857 4.340 0.002 0.000 0.276 400 R C 0.685 177.067 176.300 0.137 0.000 0.978 400 R CA -0.991 55.181 56.100 0.119 0.000 0.939 400 R CB 1.024 31.344 30.300 0.033 0.000 1.179 400 R HN 0.249 nan 8.270 nan 0.000 0.472 401 N N 1.187 119.946 118.700 0.097 0.000 2.727 401 N HA -0.190 4.552 4.740 0.002 0.000 0.249 401 N C -0.894 174.547 175.510 -0.114 0.000 1.048 401 N CA 0.957 53.995 53.050 -0.020 0.000 0.714 401 N CB -0.855 37.665 38.487 0.054 0.000 0.959 401 N HN 0.677 nan 8.380 nan 0.000 0.544 402 D N 1.102 121.482 120.400 -0.033 0.000 2.545 402 D HA 0.334 4.975 4.640 0.002 0.000 0.227 402 D C -0.646 175.461 176.300 -0.321 0.000 1.150 402 D CA 0.027 53.979 54.000 -0.080 0.000 1.046 402 D CB 0.206 41.086 40.800 0.134 0.000 1.098 402 D HN 0.129 nan 8.370 nan 0.000 0.502 403 V N 1.379 120.993 119.914 -0.500 0.000 2.932 403 V HA 0.854 4.975 4.120 0.002 0.000 0.307 403 V C -1.617 174.251 176.094 -0.377 0.000 1.147 403 V CA -0.281 61.732 62.300 -0.479 0.000 0.951 403 V CB 1.664 33.014 31.823 -0.787 0.000 1.031 403 V HN 0.488 nan 8.190 nan 0.000 0.426 404 A N 5.737 128.493 122.820 -0.108 0.000 2.606 404 A HA 0.909 5.230 4.320 0.002 0.000 0.293 404 A C -2.059 175.618 177.584 0.154 0.000 1.082 404 A CA -0.638 51.441 52.037 0.071 0.000 0.685 404 A CB 1.827 20.796 19.000 -0.052 0.000 1.284 404 A HN 0.950 nan 8.150 nan 0.000 0.408 405 L N 0.826 122.137 121.223 0.146 0.000 2.346 405 L HA 0.670 5.011 4.340 0.002 0.000 0.274 405 L C -0.966 175.840 176.870 -0.108 0.000 1.007 405 L CA -1.110 53.749 54.840 0.033 0.000 0.818 405 L CB 2.094 44.151 42.059 -0.005 0.000 1.284 405 L HN 0.454 nan 8.230 nan 0.000 0.424 406 V N 1.960 121.847 119.914 -0.046 0.000 2.357 406 V HA 0.330 4.452 4.120 0.002 0.000 0.284 406 V C -0.490 175.630 176.094 0.043 0.000 1.018 406 V CA -0.747 61.523 62.300 -0.050 0.000 0.841 406 V CB 1.128 32.960 31.823 0.015 0.000 0.991 406 V HN 0.519 nan 8.190 nan 0.000 0.437 407 H N 4.957 124.037 119.070 0.017 0.000 2.527 407 H HA 0.526 5.083 4.556 0.002 0.000 0.321 407 H C -0.146 175.189 175.328 0.010 0.000 1.087 407 H CA -0.540 55.511 56.048 0.005 0.000 1.337 407 H CB 1.228 30.988 29.762 -0.002 0.000 1.440 407 H HN 0.462 nan 8.280 nan 0.000 0.490 408 L N 1.871 123.170 121.223 0.126 0.000 2.357 408 L HA 0.148 4.489 4.340 0.002 0.000 0.273 408 L C 1.739 178.646 176.870 0.062 0.000 1.080 408 L CA -0.464 54.423 54.840 0.079 0.000 0.803 408 L CB 1.370 43.447 42.059 0.030 0.000 1.174 408 L HN 0.724 nan 8.230 nan 0.000 0.443 409 T N -1.582 113.013 114.554 0.069 0.000 2.812 409 T HA 0.002 4.354 4.350 0.002 0.000 0.264 409 T C 0.785 175.509 174.700 0.040 0.000 1.042 409 T CA 0.572 62.701 62.100 0.048 0.000 1.140 409 T CB -0.065 68.830 68.868 0.044 0.000 0.870 409 T HN 0.510 nan 8.240 nan 0.000 0.445 410 N N 2.061 120.805 118.700 0.072 0.000 2.272 410 N HA 0.433 5.175 4.740 0.002 0.000 0.305 410 N C -3.038 172.505 175.510 0.055 0.000 1.103 410 N CA -1.810 51.282 53.050 0.071 0.000 0.791 410 N CB 2.132 40.679 38.487 0.100 0.000 1.356 410 N HN 0.216 nan 8.380 nan 0.000 0.486 411 P HA 0.216 nan 4.420 nan 0.000 0.271 411 P C -0.101 177.068 177.300 -0.218 0.000 1.216 411 P CA -0.032 62.990 63.100 -0.131 0.000 0.776 411 P CB 1.012 32.636 31.700 -0.127 0.000 0.881 412 I N 2.926 123.182 120.570 -0.523 0.000 2.588 412 I HA 0.079 4.250 4.170 0.002 0.000 0.283 412 I C 1.199 176.967 176.117 -0.581 0.000 1.119 412 I CA -0.021 60.806 61.300 -0.788 0.000 1.419 412 I CB 0.237 37.764 38.000 -0.788 0.000 1.394 412 I HN 0.127 nan 8.210 nan 0.000 0.562 413 K N 6.634 126.907 120.400 -0.213 0.000 2.263 413 K HA 0.343 4.665 4.320 0.002 0.000 0.282 413 K C -0.917 175.645 176.600 -0.065 0.000 1.089 413 K CA -0.495 55.699 56.287 -0.156 0.000 0.907 413 K CB 0.570 33.089 32.500 0.032 0.000 1.148 413 K HN 0.210 nan 8.250 nan 0.000 0.470 414 F N 2.616 122.585 119.950 0.032 0.000 2.450 414 F HA 0.139 4.667 4.527 0.002 0.000 0.339 414 F C 0.990 176.815 175.800 0.041 0.000 1.146 414 F CA -0.341 57.679 58.000 0.033 0.000 1.267 414 F CB 0.331 39.344 39.000 0.021 0.000 1.178 414 F HN 0.656 nan 8.300 nan 0.000 0.585 415 N N -1.621 117.235 118.700 0.260 0.000 3.449 415 N HA 0.209 4.950 4.740 0.002 0.000 0.312 415 N C -0.361 175.211 175.510 0.104 0.000 1.557 415 N CA -0.667 52.472 53.050 0.148 0.000 0.864 415 N CB 0.282 38.841 38.487 0.120 0.000 1.799 415 N HN 0.144 nan 8.380 nan 0.000 0.554 416 D N -0.435 120.008 120.400 0.071 0.000 2.218 416 D HA 0.006 4.647 4.640 0.002 0.000 0.204 416 D C 1.156 177.480 176.300 0.039 0.000 0.976 416 D CA 1.201 55.226 54.000 0.043 0.000 0.853 416 D CB -0.046 40.773 40.800 0.031 0.000 0.939 416 D HN 0.478 nan 8.370 nan 0.000 0.481 417 L N -0.428 120.833 121.223 0.063 0.000 2.616 417 L HA 0.156 4.497 4.340 0.002 0.000 0.229 417 L C -0.037 176.885 176.870 0.088 0.000 1.110 417 L CA 0.032 54.910 54.840 0.062 0.000 0.884 417 L CB 0.887 42.991 42.059 0.075 0.000 1.115 417 L HN -0.240 nan 8.230 nan 0.000 0.481 418 V N 0.733 120.722 119.914 0.125 0.000 2.419 418 V HA 0.456 4.577 4.120 0.002 0.000 0.287 418 V C -0.629 175.566 176.094 0.168 0.000 1.017 418 V CA -0.563 61.847 62.300 0.184 0.000 0.844 418 V CB 1.552 33.532 31.823 0.262 0.000 1.011 418 V HN 0.087 nan 8.190 nan 0.000 0.429 419 Q N 5.067 124.891 119.800 0.041 0.000 2.416 419 Q HA 0.563 4.904 4.340 0.002 0.000 0.281 419 Q C -2.853 173.035 176.000 -0.187 0.000 1.067 419 Q CA -1.696 53.974 55.803 -0.223 0.000 0.809 419 Q CB 3.744 32.404 28.738 -0.130 0.000 1.418 419 Q HN 0.389 nan 8.270 nan 0.000 0.411 420 P HA 0.424 nan 4.420 nan 0.000 0.278 420 P C -0.782 176.471 177.300 -0.079 0.000 1.266 420 P CA -0.551 62.441 63.100 -0.181 0.000 0.807 420 P CB 1.161 32.695 31.700 -0.276 0.000 1.094 421 I N -0.577 119.953 120.570 -0.067 0.000 2.608 421 I HA 0.392 4.564 4.170 0.002 0.000 0.295 421 I C -0.077 175.965 176.117 -0.125 0.000 1.049 421 I CA -1.560 59.642 61.300 -0.163 0.000 1.063 421 I CB 1.723 39.471 38.000 -0.419 0.000 1.248 421 I HN 0.232 nan 8.210 nan 0.000 0.424 422 K N 6.808 127.134 120.400 -0.123 0.000 2.237 422 K HA 0.445 4.767 4.320 0.002 0.000 0.270 422 K C -1.303 175.252 176.600 -0.075 0.000 1.015 422 K CA -0.422 55.818 56.287 -0.079 0.000 0.949 422 K CB 0.605 33.065 32.500 -0.067 0.000 0.976 422 K HN 0.687 nan 8.250 nan 0.000 0.472 423 L N 2.365 123.566 121.223 -0.037 0.000 2.334 423 L HA 0.186 4.527 4.340 0.002 0.000 0.277 423 L C 0.445 177.307 176.870 -0.014 0.000 1.075 423 L CA -0.639 54.191 54.840 -0.017 0.000 0.804 423 L CB 1.635 43.706 42.059 0.020 0.000 1.174 423 L HN 0.667 nan 8.230 nan 0.000 0.438 424 S N 0.343 116.036 115.700 -0.012 0.000 2.531 424 S HA 0.160 4.632 4.470 0.002 0.000 0.279 424 S C 0.813 175.416 174.600 0.005 0.000 1.305 424 S CA -0.226 57.968 58.200 -0.011 0.000 1.058 424 S CB 0.454 63.645 63.200 -0.016 0.000 0.899 424 S HN 0.776 nan 8.310 nan 0.000 0.493 425 T N 1.239 115.792 114.554 -0.001 0.000 3.043 425 T HA 0.304 4.656 4.350 0.002 0.000 0.272 425 T C 0.113 174.810 174.700 -0.005 0.000 0.990 425 T CA -0.514 61.588 62.100 0.002 0.000 0.897 425 T CB -0.531 68.338 68.868 0.002 0.000 1.111 425 T HN 0.655 nan 8.240 nan 0.000 0.529 426 N N 0.547 119.241 118.700 -0.009 0.000 2.549 426 N HA 0.164 4.905 4.740 0.002 0.000 0.290 426 N C -1.479 174.022 175.510 -0.015 0.000 1.122 426 N CA -0.388 52.655 53.050 -0.012 0.000 0.885 426 N CB 1.586 40.066 38.487 -0.013 0.000 1.455 426 N HN -0.143 nan 8.380 nan 0.000 0.521 427 D N 1.736 122.127 120.400 -0.015 0.000 2.395 427 D HA 0.018 4.660 4.640 0.002 0.000 0.226 427 D C 0.131 176.420 176.300 -0.018 0.000 1.146 427 D CA 0.197 54.187 54.000 -0.017 0.000 0.830 427 D CB 0.278 41.069 40.800 -0.015 0.000 0.958 427 D HN 0.631 nan 8.370 nan 0.000 0.501 428 E N 1.237 121.426 120.200 -0.017 0.000 2.392 428 E HA -0.029 4.323 4.350 0.002 0.000 0.264 428 E C -0.173 176.417 176.600 -0.017 0.000 1.024 428 E CA -0.044 56.346 56.400 -0.017 0.000 0.903 428 E CB 0.441 30.132 29.700 -0.015 0.000 0.963 428 E HN -0.120 nan 8.360 nan 0.000 0.432 429 D N 1.252 121.642 120.400 -0.017 0.000 3.059 429 D HA -0.190 4.451 4.640 0.002 0.000 0.220 429 D C -0.492 175.797 176.300 -0.018 0.000 1.169 429 D CA 0.606 54.596 54.000 -0.016 0.000 0.902 429 D CB -1.017 39.774 40.800 -0.014 0.000 1.116 429 D HN 0.229 nan 8.370 nan 0.000 0.417 433 S N 0.006 115.707 115.700 0.001 0.000 3.127 433 S HA -0.236 4.236 4.470 0.002 0.000 0.281 433 S C -0.108 174.495 174.600 0.005 0.000 1.293 433 S CA 1.664 59.870 58.200 0.010 0.000 1.156 433 S CB -1.386 61.817 63.200 0.004 0.000 1.389 433 S HN 0.625 nan 8.310 nan 0.000 0.672 434 N N 0.937 119.635 118.700 -0.003 0.000 2.404 434 N HA 0.553 5.294 4.740 0.002 0.000 0.297 434 N C -2.978 172.525 175.510 -0.011 0.000 1.163 434 N CA -2.114 50.932 53.050 -0.007 0.000 0.864 434 N CB 1.170 39.650 38.487 -0.012 0.000 1.247 434 N HN -0.027 nan 8.380 nan 0.000 0.510 435 P HA 0.124 nan 4.420 nan 0.000 0.270 435 P C -0.845 176.440 177.300 -0.024 0.000 1.223 435 P CA -0.370 62.722 63.100 -0.013 0.000 0.785 435 P CB 0.410 32.107 31.700 -0.005 0.000 0.923 436 C N -1.983 117.300 119.300 -0.030 0.000 3.311 436 C HA 0.756 5.217 4.460 0.002 0.000 0.325 436 C C -0.872 174.099 174.990 -0.033 0.000 1.352 436 C CA -0.513 58.478 59.018 -0.045 0.000 1.308 436 C CB 1.129 28.814 27.740 -0.093 0.000 1.619 436 C HN 0.472 nan 8.230 nan 0.000 0.469 437 T N 1.851 116.390 114.554 -0.026 0.000 2.841 437 T HA 0.707 5.059 4.350 0.002 0.000 0.283 437 T C -1.009 173.660 174.700 -0.052 0.000 1.000 437 T CA -0.255 61.836 62.100 -0.016 0.000 0.977 437 T CB 1.416 70.319 68.868 0.058 0.000 0.979 437 T HN 0.868 nan 8.240 nan 0.000 0.446 438 L N 3.584 124.760 121.223 -0.078 0.000 2.365 438 L HA 0.834 5.175 4.340 0.002 0.000 0.273 438 L C -0.280 176.474 176.870 -0.193 0.000 1.000 438 L CA -0.084 54.710 54.840 -0.076 0.000 0.819 438 L CB 1.948 44.010 42.059 0.006 0.000 1.284 438 L HN 0.846 nan 8.230 nan 0.000 0.418 439 T N 1.091 115.505 114.554 -0.232 0.000 2.909 439 T HA 1.005 5.356 4.350 0.002 0.000 0.299 439 T C -0.311 174.213 174.700 -0.293 0.000 1.073 439 T CA -0.298 61.562 62.100 -0.400 0.000 0.999 439 T CB 1.787 70.234 68.868 -0.702 0.000 1.098 439 T HN 1.165 nan 8.240 nan 0.000 0.477 440 G N -0.121 108.436 108.800 -0.405 0.000 2.328 440 G HA2 0.397 4.358 3.960 0.002 0.000 0.295 440 G HA3 0.397 4.358 3.960 0.002 0.000 0.295 440 G C -1.331 173.336 174.900 -0.388 0.000 1.413 440 G CA -0.853 44.068 45.100 -0.298 0.000 0.817 440 G HN 0.670 nan 8.290 nan 0.000 0.546 441 W N 1.208 122.416 121.300 -0.153 0.000 3.067 441 W HA 0.384 5.045 4.660 0.002 0.000 0.417 441 W C 1.104 177.532 176.519 -0.151 0.000 1.029 441 W CA -0.198 56.994 57.345 -0.256 0.000 1.992 441 W CB 0.940 30.038 29.460 -0.603 0.000 1.122 441 W HN 0.824 nan 8.180 nan 0.000 0.681 442 G N 1.151 110.025 108.800 0.125 0.000 2.667 442 G HA2 0.151 4.113 3.960 0.002 0.000 0.250 442 G HA3 0.151 4.113 3.960 0.002 0.000 0.250 442 G C 0.303 175.261 174.900 0.098 0.000 1.212 442 G CA -0.254 44.929 45.100 0.138 0.000 0.874 442 G HN -0.064 nan 8.290 nan 0.000 0.561 443 S N -1.019 114.749 115.700 0.114 0.000 2.563 443 S HA 0.151 4.622 4.470 0.002 0.000 0.284 443 S C 1.741 176.374 174.600 0.055 0.000 1.331 443 S CA 0.461 58.716 58.200 0.091 0.000 1.047 443 S CB 1.028 64.298 63.200 0.116 0.000 0.859 443 S HN 0.907 nan 8.310 nan 0.000 0.514 444 T N -0.909 113.671 114.554 0.043 0.000 3.144 444 T HA 0.237 4.588 4.350 0.002 0.000 0.249 444 T C 0.259 174.973 174.700 0.023 0.000 1.089 444 T CA -0.493 61.621 62.100 0.024 0.000 0.989 444 T CB -0.443 68.437 68.868 0.020 0.000 0.992 444 T HN 0.796 nan 8.240 nan 0.000 0.540 445 R N -0.406 120.116 120.500 0.036 0.000 2.664 445 R HA 0.487 4.828 4.340 0.002 0.000 0.260 445 R C -1.630 174.704 176.300 0.057 0.000 1.062 445 R CA -1.172 54.949 56.100 0.035 0.000 0.902 445 R CB 0.322 30.638 30.300 0.028 0.000 1.258 445 R HN 0.080 nan 8.270 nan 0.000 0.465 446 L N 2.545 123.804 121.223 0.060 0.000 2.540 446 L HA 0.292 4.634 4.340 0.002 0.000 0.276 446 L C 1.284 178.200 176.870 0.077 0.000 1.212 446 L CA 2.460 57.359 54.840 0.097 0.000 0.893 446 L CB 0.426 42.532 42.059 0.079 0.000 1.138 446 L HN 1.036 nan 8.230 nan 0.000 0.491 447 G N 2.505 111.356 108.800 0.085 0.000 2.162 447 G HA2 -0.214 3.748 3.960 0.002 0.000 0.260 447 G HA3 -0.214 3.748 3.960 0.002 0.000 0.260 447 G C 0.491 175.411 174.900 0.033 0.000 0.976 447 G CA 0.240 45.361 45.100 0.036 0.000 0.655 447 G HN 1.237 nan 8.290 nan 0.000 0.533 451 T N 1.963 116.556 114.554 0.066 0.000 2.901 451 T HA 0.311 4.662 4.350 0.002 0.000 0.301 451 T C -2.197 172.551 174.700 0.081 0.000 1.012 451 T CA -0.716 61.433 62.100 0.081 0.000 1.135 451 T CB 0.117 69.033 68.868 0.080 0.000 0.936 451 T HN 0.227 nan 8.240 nan 0.000 0.539 452 P HA 0.226 nan 4.420 nan 0.000 0.274 452 P C 0.267 177.678 177.300 0.185 0.000 1.231 452 P CA -0.438 62.731 63.100 0.116 0.000 0.790 452 P CB 0.842 32.597 31.700 0.092 0.000 0.951 453 N N 1.304 120.112 118.700 0.181 0.000 2.250 453 N HA -0.042 4.700 4.740 0.002 0.000 0.181 453 N C 0.435 176.196 175.510 0.419 0.000 1.017 453 N CA 0.533 53.725 53.050 0.237 0.000 0.866 453 N CB -0.318 38.281 38.487 0.186 0.000 0.985 453 N HN 0.546 nan 8.380 nan 0.000 0.429 454 A N 0.490 123.519 122.820 0.348 0.000 2.328 454 A HA 0.409 4.730 4.320 0.002 0.000 0.284 454 A C -0.386 177.188 177.584 -0.017 0.000 1.160 454 A CA -0.577 51.600 52.037 0.232 0.000 0.818 454 A CB 0.156 19.289 19.000 0.222 0.000 1.087 454 A HN 0.402 nan 8.150 nan 0.000 0.504 455 L N 2.177 123.224 121.223 -0.293 0.000 2.525 455 L HA 0.093 4.435 4.340 0.002 0.000 0.278 455 L C 0.119 176.698 176.870 -0.486 0.000 1.218 455 L CA 1.007 55.315 54.840 -0.886 0.000 0.878 455 L CB 0.226 41.708 42.059 -0.962 0.000 1.127 455 L HN 0.687 nan 8.230 nan 0.000 0.492 456 Q N 4.461 123.974 119.800 -0.478 0.000 2.226 456 Q HA 0.442 4.783 4.340 0.002 0.000 0.256 456 Q C -0.820 174.995 176.000 -0.308 0.000 0.962 456 Q CA -0.463 55.173 55.803 -0.278 0.000 0.887 456 Q CB 1.880 30.505 28.738 -0.188 0.000 1.282 456 Q HN 0.788 nan 8.270 nan 0.000 0.449 457 E N 1.026 121.102 120.200 -0.206 0.000 2.343 457 E HA 0.817 5.169 4.350 0.002 0.000 0.270 457 E C -1.100 175.432 176.600 -0.113 0.000 0.895 457 E CA -0.871 55.398 56.400 -0.218 0.000 0.767 457 E CB 2.435 32.053 29.700 -0.137 0.000 1.248 457 E HN 0.495 nan 8.360 nan 0.000 0.440 458 I N 0.717 121.227 120.570 -0.099 0.000 2.787 458 I HA 0.239 4.411 4.170 0.002 0.000 0.294 458 I C -1.733 174.364 176.117 -0.033 0.000 1.365 458 I CA -0.566 60.703 61.300 -0.050 0.000 1.029 458 I CB 2.223 40.195 38.000 -0.046 0.000 1.313 458 I HN 0.831 nan 8.210 nan 0.000 0.431 459 E N 7.164 127.356 120.200 -0.014 0.000 2.174 459 E HA 0.593 4.945 4.350 0.002 0.000 0.282 459 E C -1.598 174.996 176.600 -0.010 0.000 0.992 459 E CA -0.447 55.949 56.400 -0.007 0.000 0.803 459 E CB 1.236 30.938 29.700 0.004 0.000 1.090 459 E HN 0.539 nan 8.360 nan 0.000 0.396 460 L N 3.378 124.592 121.223 -0.015 0.000 2.216 460 L HA 0.603 4.944 4.340 0.002 0.000 0.260 460 L C -0.423 176.439 176.870 -0.014 0.000 1.036 460 L CA -1.372 53.461 54.840 -0.012 0.000 0.914 460 L CB 1.224 43.279 42.059 -0.006 0.000 1.501 460 L HN 0.527 nan 8.230 nan 0.000 0.485 461 I N 0.671 121.237 120.570 -0.007 0.000 2.545 461 I HA 0.278 4.449 4.170 0.002 0.000 0.292 461 I C -0.372 175.753 176.117 0.013 0.000 1.040 461 I CA -0.631 60.671 61.300 0.003 0.000 1.068 461 I CB 2.146 40.157 38.000 0.018 0.000 1.251 461 I HN 0.092 nan 8.210 nan 0.000 0.424 462 V N 5.408 125.325 119.914 0.004 0.000 2.470 462 V HA 0.023 4.144 4.120 0.002 0.000 0.276 462 V C 0.170 176.312 176.094 0.081 0.000 1.040 462 V CA -0.210 62.097 62.300 0.012 0.000 1.008 462 V CB 0.152 31.961 31.823 -0.023 0.000 0.990 462 V HN 0.583 nan 8.190 nan 0.000 0.477 463 H N 7.952 127.015 119.070 -0.012 0.000 2.742 463 H HA 0.300 4.857 4.556 0.002 0.000 0.302 463 H C -2.413 172.915 175.328 -0.001 0.000 1.069 463 H CA -2.049 53.998 56.048 -0.002 0.000 1.446 463 H CB 0.977 30.742 29.762 0.005 0.000 1.462 463 H HN 0.434 nan 8.280 nan 0.000 0.499 464 P HA -0.111 nan 4.420 nan 0.000 0.261 464 P C 0.526 177.689 177.300 -0.229 0.000 1.173 464 P CA 0.365 63.337 63.100 -0.213 0.000 0.760 464 P CB 0.613 32.186 31.700 -0.212 0.000 0.783 465 Q N 4.969 124.707 119.800 -0.103 0.000 2.077 465 Q HA -0.256 4.086 4.340 0.002 0.000 0.206 465 Q C 1.879 177.838 176.000 -0.068 0.000 0.989 465 Q CA 1.999 57.769 55.803 -0.056 0.000 0.853 465 Q CB -0.448 28.278 28.738 -0.020 0.000 0.907 465 Q HN 0.316 nan 8.270 nan 0.000 0.418 466 K N -0.604 119.750 120.400 -0.078 0.000 2.103 466 K HA -0.227 4.094 4.320 0.002 0.000 0.207 466 K C 2.104 178.658 176.600 -0.076 0.000 1.048 466 K CA 1.798 58.048 56.287 -0.062 0.000 0.930 466 K CB -0.009 32.458 32.500 -0.056 0.000 0.716 466 K HN 0.356 nan 8.250 nan 0.000 0.444 467 Q N -0.633 119.073 119.800 -0.157 0.000 2.137 467 Q HA -0.123 4.219 4.340 0.002 0.000 0.198 467 Q C 2.349 178.304 176.000 -0.075 0.000 0.960 467 Q CA 1.157 56.862 55.803 -0.162 0.000 0.847 467 Q CB -0.054 28.469 28.738 -0.359 0.000 0.915 467 Q HN 0.419 nan 8.270 nan 0.000 0.448 468 c N 1.416 119.950 118.600 -0.111 0.000 2.422 468 c HA -0.120 4.451 4.570 0.002 0.000 0.279 468 c C 2.174 176.306 174.090 0.069 0.000 1.305 468 c CA 0.877 57.262 56.329 0.093 0.000 1.757 468 c CB -0.610 41.964 42.510 0.107 0.000 1.962 468 c HN 0.490 nan 8.230 nan 0.000 0.499 469 E N -0.324 119.894 120.200 0.030 0.000 2.204 469 E HA -0.159 4.192 4.350 0.002 0.000 0.195 469 E C 1.644 178.269 176.600 0.041 0.000 0.990 469 E CA 0.794 57.214 56.400 0.034 0.000 0.821 469 E CB -0.068 29.641 29.700 0.015 0.000 0.750 469 E HN 0.609 nan 8.360 nan 0.000 0.477 470 R N 1.175 121.700 120.500 0.043 0.000 2.555 470 R HA 0.061 4.403 4.340 0.002 0.000 0.272 470 R C 0.274 176.619 176.300 0.076 0.000 1.089 470 R CA -0.197 55.934 56.100 0.051 0.000 1.126 470 R CB 0.128 30.450 30.300 0.037 0.000 1.250 470 R HN 0.075 nan 8.270 nan 0.000 0.551 471 Q N -0.242 119.632 119.800 0.124 0.000 2.523 471 Q HA -0.250 4.092 4.340 0.002 0.000 0.366 471 Q C 0.048 176.185 176.000 0.227 0.000 1.485 471 Q CA 1.234 57.139 55.803 0.171 0.000 1.034 471 Q CB 0.129 28.960 28.738 0.155 0.000 1.296 471 Q HN 0.307 nan 8.270 nan 0.000 0.486 475 V N 3.446 123.361 119.914 0.003 0.000 2.530 475 V HA 0.403 4.524 4.120 0.002 0.000 0.282 475 V C 0.834 177.040 176.094 0.187 0.000 1.048 475 V CA -0.082 62.307 62.300 0.149 0.000 0.997 475 V CB 0.901 32.775 31.823 0.085 0.000 0.987 475 V HN 0.341 nan 8.190 nan 0.000 0.477 479 S N -0.613 115.030 115.700 -0.094 0.000 2.710 479 S HA 0.155 4.626 4.470 0.002 0.000 0.224 479 S C 0.195 174.780 174.600 -0.025 0.000 0.948 479 S CA -0.263 57.884 58.200 -0.089 0.000 0.949 479 S CB -0.519 62.601 63.200 -0.134 0.000 0.778 479 S HN 0.282 nan 8.310 nan 0.000 0.498 480 H N 0.506 119.647 119.070 0.118 0.000 2.670 480 H HA 0.672 5.229 4.556 0.002 0.000 0.361 480 H C -0.806 174.574 175.328 0.087 0.000 1.169 480 H CA -1.019 55.102 56.048 0.122 0.000 1.198 480 H CB 1.785 31.609 29.762 0.103 0.000 1.700 480 H HN 0.288 nan 8.280 nan 0.000 0.542 481 I N 0.924 121.643 120.570 0.249 0.000 2.769 481 I HA 0.385 4.557 4.170 0.002 0.000 0.298 481 I C -0.970 175.255 176.117 0.179 0.000 1.128 481 I CA -0.348 61.037 61.300 0.141 0.000 1.031 481 I CB 1.284 39.321 38.000 0.061 0.000 1.235 481 I HN 0.527 nan 8.210 nan 0.000 0.423 482 c N 2.819 121.497 118.600 0.131 0.000 2.848 482 c HA 0.912 5.483 4.570 0.002 0.000 0.317 482 c C -0.069 174.118 174.090 0.160 0.000 1.260 482 c CA -0.440 56.001 56.329 0.188 0.000 1.656 482 c CB 1.623 44.227 42.510 0.156 0.000 2.174 482 c HN 0.807 nan 8.230 nan 0.000 0.479 483 T N -0.384 114.294 114.554 0.207 0.000 2.896 483 T HA 0.837 5.188 4.350 0.002 0.000 0.297 483 T C -1.289 173.429 174.700 0.030 0.000 1.108 483 T CA -0.620 61.551 62.100 0.119 0.000 1.004 483 T CB 1.714 70.654 68.868 0.120 0.000 1.159 483 T HN 0.963 nan 8.240 nan 0.000 0.499 484 L N 1.349 122.554 121.223 -0.031 0.000 2.735 484 L HA 0.584 4.925 4.340 0.002 0.000 0.258 484 L C 0.319 177.139 176.870 -0.083 0.000 0.920 484 L CA 0.421 55.180 54.840 -0.135 0.000 0.958 484 L CB 1.560 43.366 42.059 -0.422 0.000 1.499 484 L HN 1.159 nan 8.230 nan 0.000 0.441 485 T N 0.280 114.794 114.554 -0.066 0.000 3.400 485 T HA 0.516 4.868 4.350 0.002 0.000 0.228 485 T C 0.057 174.731 174.700 -0.043 0.000 0.992 485 T CA 0.500 62.577 62.100 -0.039 0.000 1.222 485 T CB 0.255 69.110 68.868 -0.022 0.000 1.236 485 T HN 0.767 nan 8.240 nan 0.000 0.357 486 K N 0.128 120.504 120.400 -0.040 0.000 2.615 486 K HA 0.440 4.761 4.320 0.002 0.000 0.291 486 K C -1.099 175.482 176.600 -0.032 0.000 1.017 486 K CA -1.072 55.194 56.287 -0.035 0.000 0.882 486 K CB 1.446 33.933 32.500 -0.022 0.000 1.522 486 K HN 0.143 nan 8.250 nan 0.000 0.412 487 R N 1.917 122.400 120.500 -0.027 0.000 2.842 487 R HA -0.034 4.307 4.340 0.002 0.000 0.260 487 R C -1.124 175.165 176.300 -0.018 0.000 1.495 487 R CA 1.022 57.108 56.100 -0.023 0.000 1.024 487 R CB -1.014 29.275 30.300 -0.017 0.000 1.147 487 R HN 0.735 nan 8.270 nan 0.000 0.553 488 E N -0.137 120.050 120.200 -0.021 0.000 7.549 488 E HA -0.104 4.247 4.350 0.002 0.000 0.402 488 E C -0.543 176.041 176.600 -0.026 0.000 0.538 488 E CA 0.534 56.921 56.400 -0.021 0.000 1.020 488 E CB -0.712 28.977 29.700 -0.019 0.000 0.947 488 E HN 0.909 nan 8.360 nan 0.000 0.262 489 G N 0.394 109.179 108.800 -0.025 0.000 2.320 489 G HA2 0.594 4.555 3.960 0.002 0.000 0.297 489 G HA3 0.594 4.555 3.960 0.002 0.000 0.297 489 G C -1.138 173.740 174.900 -0.037 0.000 1.344 489 G CA -0.219 44.863 45.100 -0.030 0.000 0.851 489 G HN 0.828 nan 8.290 nan 0.000 0.567 490 A N -1.402 121.383 122.820 -0.058 0.000 2.313 490 A HA 0.800 5.121 4.320 0.002 0.000 0.261 490 A C 0.335 177.862 177.584 -0.095 0.000 1.090 490 A CA 0.424 52.417 52.037 -0.074 0.000 0.807 490 A CB 0.795 19.718 19.000 -0.127 0.000 1.055 490 A HN 2.098 nan 8.150 nan 0.000 0.492 491 c N -0.683 117.868 118.600 -0.081 0.000 3.332 491 c HA 0.511 5.083 4.570 0.002 0.000 0.329 491 c C -0.518 173.524 174.090 -0.080 0.000 1.434 491 c CA -0.873 55.388 56.329 -0.114 0.000 1.314 491 c CB 0.769 43.264 42.510 -0.024 0.000 1.664 491 c HN 0.947 nan 8.230 nan 0.000 0.457 492 H N 0.917 120.018 119.070 0.052 0.000 3.167 492 H HA 0.223 4.781 4.556 0.002 0.000 0.306 492 H C 1.291 176.683 175.328 0.106 0.000 0.965 492 H CA 2.111 58.203 56.048 0.074 0.000 1.408 492 H CB 0.020 29.820 29.762 0.063 0.000 1.406 492 H HN 1.284 nan 8.280 nan 0.000 0.576 493 G N 3.678 112.620 108.800 0.237 0.000 2.213 493 G HA2 -0.235 3.726 3.960 0.002 0.000 0.226 493 G HA3 -0.235 3.726 3.960 0.002 0.000 0.226 493 G C 0.858 175.953 174.900 0.325 0.000 0.992 493 G CA 0.241 45.519 45.100 0.296 0.000 0.632 493 G HN 0.553 nan 8.290 nan 0.000 0.511 494 D N 0.915 121.426 120.400 0.186 0.000 2.346 494 D HA 0.194 4.835 4.640 0.002 0.000 0.206 494 D C 1.385 177.756 176.300 0.119 0.000 1.001 494 D CA 0.661 54.747 54.000 0.143 0.000 0.871 494 D CB 0.141 40.973 40.800 0.052 0.000 0.943 494 D HN 0.339 nan 8.370 nan 0.000 0.518 495 S N -0.544 115.217 115.700 0.102 0.000 2.558 495 S HA 0.266 4.737 4.470 0.002 0.000 0.291 495 S C 1.543 176.202 174.600 0.098 0.000 1.306 495 S CA 0.923 59.177 58.200 0.090 0.000 1.056 495 S CB 0.869 64.149 63.200 0.134 0.000 0.836 495 S HN 0.481 nan 8.310 nan 0.000 0.504 496 G N 2.084 110.937 108.800 0.088 0.000 2.225 496 G HA2 -0.202 3.760 3.960 0.002 0.000 0.254 496 G HA3 -0.202 3.760 3.960 0.002 0.000 0.254 496 G C 0.446 175.415 174.900 0.115 0.000 0.988 496 G CA 0.027 45.177 45.100 0.085 0.000 0.625 496 G HN 1.139 nan 8.290 nan 0.000 0.527 497 G N 0.783 109.663 108.800 0.134 0.000 2.634 497 G HA2 0.564 4.526 3.960 0.002 0.000 0.255 497 G HA3 0.564 4.526 3.960 0.002 0.000 0.255 497 G C -2.081 172.908 174.900 0.149 0.000 1.205 497 G CA -0.201 44.989 45.100 0.149 0.000 0.884 497 G HN 0.365 nan 8.290 nan 0.000 0.549 498 P HA 0.291 nan 4.420 nan 0.000 0.296 498 P C -1.039 176.305 177.300 0.073 0.000 1.306 498 P CA -0.601 62.569 63.100 0.117 0.000 0.818 498 P CB 1.958 33.750 31.700 0.153 0.000 0.969 499 L N 6.077 127.305 121.223 0.010 0.000 2.272 499 L HA 0.478 4.819 4.340 0.002 0.000 0.289 499 L C -0.427 176.378 176.870 -0.109 0.000 1.032 499 L CA -0.629 54.148 54.840 -0.106 0.000 0.810 499 L CB 1.255 43.082 42.059 -0.386 0.000 1.205 499 L HN 0.275 nan 8.230 nan 0.000 0.422 500 V N 2.357 122.224 119.914 -0.079 0.000 3.001 500 V HA 1.074 5.195 4.120 0.002 0.000 0.314 500 V C -0.570 175.491 176.094 -0.055 0.000 1.099 500 V CA -0.241 62.014 62.300 -0.076 0.000 0.989 500 V CB 1.439 33.223 31.823 -0.065 0.000 1.040 500 V HN 1.160 nan 8.190 nan 0.000 0.434 501 A N 2.235 125.022 122.820 -0.056 0.000 2.513 501 A HA 0.784 5.106 4.320 0.002 0.000 0.296 501 A C -0.368 177.195 177.584 -0.034 0.000 1.052 501 A CA -0.155 51.859 52.037 -0.038 0.000 0.714 501 A CB 0.573 19.543 19.000 -0.050 0.000 1.279 501 A HN 1.589 nan 8.150 nan 0.000 0.397 508 A N 0.128 122.893 122.820 -0.092 0.000 2.414 508 A HA 0.812 5.134 4.320 0.002 0.000 0.306 508 A C -0.400 177.109 177.584 -0.125 0.000 1.054 508 A CA -0.581 51.392 52.037 -0.107 0.000 0.724 508 A CB 1.579 20.539 19.000 -0.067 0.000 1.267 508 A HN 0.234 nan 8.150 nan 0.000 0.418 509 Q N 1.534 121.248 119.800 -0.143 0.000 2.293 509 Q HA 0.422 4.763 4.340 0.002 0.000 0.263 509 Q C 0.352 176.314 176.000 -0.064 0.000 1.002 509 Q CA -0.052 55.678 55.803 -0.122 0.000 0.910 509 Q CB 0.309 28.976 28.738 -0.118 0.000 1.185 509 Q HN 0.772 nan 8.270 nan 0.000 0.401 510 I N 0.465 120.993 120.570 -0.070 0.000 4.070 510 I HA 0.526 4.697 4.170 0.002 0.000 0.328 510 I C 0.547 176.641 176.117 -0.038 0.000 1.298 510 I CA -0.219 61.050 61.300 -0.052 0.000 1.173 510 I CB 0.896 38.848 38.000 -0.079 0.000 1.051 510 I HN 0.480 nan 8.210 nan 0.000 0.409 511 G N 1.638 110.407 108.800 -0.052 0.000 2.704 511 G HA2 0.691 4.652 3.960 0.002 0.000 0.293 511 G HA3 0.691 4.652 3.960 0.002 0.000 0.293 511 G C -1.555 173.415 174.900 0.117 0.000 1.421 511 G CA -0.612 44.497 45.100 0.015 0.000 0.870 511 G HN 0.098 nan 8.290 nan 0.000 0.492 512 I N 1.163 121.862 120.570 0.214 0.000 2.389 512 I HA 0.253 4.424 4.170 0.002 0.000 0.288 512 I C 0.189 176.457 176.117 0.251 0.000 0.999 512 I CA -1.056 60.360 61.300 0.193 0.000 1.129 512 I CB 2.107 40.163 38.000 0.094 0.000 1.288 512 I HN 0.134 nan 8.210 nan 0.000 0.444 513 V N 5.354 125.400 119.914 0.221 0.000 2.539 513 V HA -0.071 4.051 4.120 0.002 0.000 0.300 513 V C 0.929 176.994 176.094 -0.050 0.000 1.019 513 V CA 0.856 63.130 62.300 -0.044 0.000 1.160 513 V CB 0.809 32.615 31.823 -0.029 0.000 0.901 513 V HN 0.984 nan 8.190 nan 0.000 0.481 514 S N 4.158 119.768 115.700 -0.150 0.000 3.249 514 S HA 0.456 4.928 4.470 0.002 0.000 0.237 514 S C 0.002 174.663 174.600 0.102 0.000 1.007 514 S CA 0.244 58.466 58.200 0.038 0.000 0.811 514 S CB 0.408 63.703 63.200 0.159 0.000 0.832 514 S HN 0.759 nan 8.310 nan 0.000 0.573 515 F N -1.236 118.608 119.950 -0.176 0.000 2.831 515 F HA 0.853 5.382 4.527 0.002 0.000 0.318 515 F C -0.115 175.567 175.800 -0.196 0.000 1.174 515 F CA -0.223 57.679 58.000 -0.164 0.000 0.918 515 F CB 0.920 39.845 39.000 -0.125 0.000 1.364 515 F HN 0.375 nan 8.300 nan 0.000 0.475 516 G N 0.164 109.020 108.800 0.093 0.000 2.450 516 G HA2 0.514 4.475 3.960 0.002 0.000 0.273 516 G HA3 0.514 4.475 3.960 0.002 0.000 0.273 516 G C -1.831 173.105 174.900 0.059 0.000 1.221 516 G CA -0.320 44.749 45.100 -0.052 0.000 0.900 516 G HN 0.829 nan 8.290 nan 0.000 0.483 520 c N 0.825 119.371 118.600 -0.090 0.000 2.446 520 c HA 0.230 4.802 4.570 0.002 0.000 0.272 520 c C 1.324 175.392 174.090 -0.036 0.000 0.882 520 c CA -0.382 55.911 56.329 -0.059 0.000 2.846 520 c CB -2.252 40.242 42.510 -0.028 0.000 1.653 520 c HN 1.462 nan 8.230 nan 0.000 0.373 521 A N 1.781 124.573 122.820 -0.046 0.000 2.312 521 A HA -0.186 4.135 4.320 0.002 0.000 0.286 521 A C 0.628 178.195 177.584 -0.029 0.000 1.425 521 A CA 1.502 53.517 52.037 -0.038 0.000 0.748 521 A CB -1.034 17.948 19.000 -0.029 0.000 1.126 521 A HN 1.562 nan 8.150 nan 0.000 0.368 522 L N -0.675 120.529 121.223 -0.032 0.000 2.818 522 L HA 0.450 4.791 4.340 0.002 0.000 0.243 522 L C 1.709 178.562 176.870 -0.028 0.000 1.185 522 L CA 0.526 55.352 54.840 -0.024 0.000 0.988 522 L CB 0.025 42.073 42.059 -0.018 0.000 1.292 522 L HN 1.417 nan 8.230 nan 0.000 0.519 523 G N -0.449 108.327 108.800 -0.040 0.000 2.157 523 G HA2 -0.183 3.779 3.960 0.002 0.000 0.239 523 G HA3 -0.183 3.779 3.960 0.002 0.000 0.239 523 G C 0.019 174.881 174.900 -0.063 0.000 0.982 523 G CA -0.341 44.731 45.100 -0.048 0.000 0.650 523 G HN 0.277 nan 8.290 nan 0.000 0.527 524 E N 0.957 121.120 120.200 -0.063 0.000 2.207 524 E HA 0.490 4.842 4.350 0.002 0.000 0.270 524 E C -2.296 174.244 176.600 -0.100 0.000 0.927 524 E CA -1.907 54.452 56.400 -0.067 0.000 0.799 524 E CB 1.955 31.636 29.700 -0.032 0.000 1.172 524 E HN 0.211 nan 8.360 nan 0.000 0.404 525 P HA 0.074 nan 4.420 nan 0.000 0.269 525 P C -0.522 176.700 177.300 -0.131 0.000 1.209 525 P CA -0.036 62.983 63.100 -0.136 0.000 0.776 525 P CB 0.823 32.460 31.700 -0.105 0.000 0.876 526 D N 1.026 121.350 120.400 -0.127 0.000 2.210 526 D HA 0.295 4.937 4.640 0.002 0.000 0.249 526 D C -0.190 175.902 176.300 -0.348 0.000 1.062 526 D CA -0.227 53.611 54.000 -0.270 0.000 0.891 526 D CB 1.629 42.274 40.800 -0.257 0.000 1.186 526 D HN 0.026 nan 8.370 nan 0.000 0.432 527 V N 2.868 122.357 119.914 -0.709 0.000 2.513 527 V HA 0.375 4.496 4.120 0.002 0.000 0.299 527 V C -0.764 174.931 176.094 -0.664 0.000 1.035 527 V CA -0.650 61.215 62.300 -0.725 0.000 0.889 527 V CB 0.838 31.765 31.823 -1.494 0.000 0.988 527 V HN 0.381 nan 8.190 nan 0.000 0.440 528 Y N 0.503 120.692 120.300 -0.184 0.000 2.570 528 Y HA 0.541 5.092 4.550 0.002 0.000 0.345 528 Y C 0.667 176.642 175.900 0.126 0.000 1.014 528 Y CA -1.166 56.917 58.100 -0.028 0.000 1.063 528 Y CB 1.499 39.953 38.460 -0.011 0.000 1.272 528 Y HN 0.480 nan 8.280 nan 0.000 0.477 529 T N 2.537 117.267 114.554 0.294 0.000 2.814 529 T HA 0.190 4.541 4.350 0.002 0.000 0.297 529 T C 0.098 174.944 174.700 0.243 0.000 0.956 529 T CA -0.569 61.678 62.100 0.244 0.000 1.123 529 T CB 0.073 68.969 68.868 0.046 0.000 0.902 529 T HN 0.406 nan 8.240 nan 0.000 0.528 530 R N 3.858 124.522 120.500 0.274 0.000 2.288 530 R HA 0.187 4.529 4.340 0.002 0.000 0.330 530 R C 1.029 177.487 176.300 0.263 0.000 1.069 530 R CA -0.282 55.940 56.100 0.205 0.000 0.941 530 R CB 0.067 30.452 30.300 0.141 0.000 0.998 530 R HN 0.510 nan 8.270 nan 0.000 0.452 531 V N 3.359 123.383 119.914 0.183 0.000 2.282 531 V HA -0.330 3.791 4.120 0.002 0.000 0.249 531 V C 2.340 178.546 176.094 0.187 0.000 1.057 531 V CA 2.407 64.825 62.300 0.196 0.000 1.032 531 V CB -0.574 31.311 31.823 0.103 0.000 0.645 531 V HN 0.974 nan 8.190 nan 0.000 0.447 532 S N -0.102 115.657 115.700 0.098 0.000 2.402 532 S HA -0.236 4.235 4.470 0.002 0.000 0.233 532 S C 1.911 176.517 174.600 0.009 0.000 1.030 532 S CA 1.890 60.119 58.200 0.048 0.000 1.003 532 S CB -0.645 62.563 63.200 0.014 0.000 0.813 532 S HN 0.544 nan 8.310 nan 0.000 0.477 533 S N 0.644 116.324 115.700 -0.034 0.000 2.481 533 S HA 0.215 4.686 4.470 0.002 0.000 0.231 533 S C 0.547 174.836 174.600 -0.519 0.000 0.996 533 S CA 0.710 58.729 58.200 -0.302 0.000 0.942 533 S CB -0.353 62.569 63.200 -0.464 0.000 0.768 533 S HN 0.687 nan 8.310 nan 0.000 0.520 534 F N -0.471 119.517 119.950 0.063 0.000 2.683 534 F HA 0.325 4.853 4.527 0.002 0.000 0.306 534 F C 1.499 177.417 175.800 0.196 0.000 1.102 534 F CA -0.372 57.710 58.000 0.137 0.000 1.244 534 F CB -0.174 38.897 39.000 0.117 0.000 1.029 534 F HN -0.098 nan 8.300 nan 0.000 0.545 535 V N -0.514 119.535 119.914 0.225 0.000 2.324 535 V HA -0.332 3.789 4.120 0.002 0.000 0.250 535 V C 2.571 178.760 176.094 0.158 0.000 1.060 535 V CA 2.443 64.844 62.300 0.169 0.000 1.042 535 V CB -0.719 31.158 31.823 0.090 0.000 0.650 535 V HN 0.518 nan 8.190 nan 0.000 0.450 536 S N -1.433 114.351 115.700 0.140 0.000 2.356 536 S HA -0.284 4.187 4.470 0.002 0.000 0.223 536 S C 1.685 176.380 174.600 0.159 0.000 1.032 536 S CA 2.019 60.288 58.200 0.115 0.000 1.005 536 S CB -0.517 62.737 63.200 0.089 0.000 0.867 536 S HN 0.730 nan 8.310 nan 0.000 0.449 537 W N 1.740 123.098 121.300 0.097 0.000 2.358 537 W HA -0.004 4.657 4.660 0.002 0.000 0.303 537 W C 1.776 178.363 176.519 0.114 0.000 1.208 537 W CA 1.410 58.831 57.345 0.126 0.000 1.274 537 W CB -0.391 29.202 29.460 0.222 0.000 1.138 537 W HN 0.305 nan 8.180 nan 0.000 0.515 538 I N 0.979 121.693 120.570 0.238 0.000 2.142 538 I HA -0.383 3.788 4.170 0.002 0.000 0.240 538 I C 2.189 178.241 176.117 -0.109 0.000 1.078 538 I CA 1.575 62.894 61.300 0.032 0.000 1.343 538 I CB -0.836 37.288 38.000 0.206 0.000 1.046 538 I HN 0.024 nan 8.210 nan 0.000 0.405 539 N N 1.189 119.871 118.700 -0.030 0.000 2.149 539 N HA -0.146 4.595 4.740 0.002 0.000 0.188 539 N C 1.803 177.254 175.510 -0.099 0.000 1.019 539 N CA 1.622 54.645 53.050 -0.045 0.000 0.857 539 N CB -0.307 38.175 38.487 -0.009 0.000 0.997 539 N HN 0.371 nan 8.380 nan 0.000 0.426 540 A N 0.474 123.207 122.820 -0.145 0.000 2.066 540 A HA 0.003 4.324 4.320 0.002 0.000 0.218 540 A C 1.377 178.818 177.584 -0.237 0.000 1.157 540 A CA 1.041 52.979 52.037 -0.166 0.000 0.670 540 A CB -0.216 18.696 19.000 -0.147 0.000 0.804 540 A HN 0.294 nan 8.150 nan 0.000 0.453 541 N N -1.063 117.414 118.700 -0.373 0.000 2.204 541 N HA 0.271 5.012 4.740 0.002 0.000 0.219 541 N C -0.568 174.871 175.510 -0.119 0.000 1.151 541 N CA -0.330 52.520 53.050 -0.334 0.000 0.867 541 N CB 0.413 38.478 38.487 -0.703 0.000 1.043 541 N HN 0.232 nan 8.380 nan 0.000 0.516 542 L N 1.807 122.960 121.223 -0.117 0.000 2.461 542 L HA 0.052 4.394 4.340 0.002 0.000 0.272 542 L C 0.767 177.514 176.870 -0.205 0.000 1.197 542 L CA -0.154 54.642 54.840 -0.074 0.000 0.836 542 L CB 0.301 42.319 42.059 -0.067 0.000 1.105 542 L HN 0.193 nan 8.230 nan 0.000 0.477 543 K N 2.811 122.966 120.400 -0.408 0.000 2.469 543 K HA -0.022 4.299 4.320 0.002 0.000 0.274 543 K C -0.164 176.281 176.600 -0.257 0.000 0.983 543 K CA -0.036 55.910 56.287 -0.568 0.000 0.974 543 K CB 0.322 32.495 32.500 -0.545 0.000 0.913 543 K HN 0.331 nan 8.250 nan 0.000 0.493 544 K N 0.000 120.277 120.400 -0.205 0.000 2.780 544 K HA 0.000 4.321 4.320 0.002 0.000 0.191 544 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 544 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 544 K HN 0.000 nan 8.250 nan 0.000 0.543