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 2bll_1_A DATA FIRST_RESID 316 DATA SEQUENCE MRVLILGVNG FIGNHLTERL LREDHYEVYG LDIGSDAISR FLNHPHFHFV DATA SEQUENCE EGDISIHSEW IEYHVKKCDV VLPLVAIATP IEYTRNPLRV FELDFEENLR DATA SEQUENCE IIRYCVKYRK RIIFPSTSEV YGMCSDKYFD EDHSNLIVGP VNKPRWIYSV DATA SEQUENCE SKQLLDRVIW AYGEKEGLQF TLFRPFNWMG PRLDNLNAAR IGSSRAITQL DATA SEQUENCE ILNLVEGSPI KLIDGGKQKR CFTDIRDGIE ALYRIIENAG NRCDGEIINI DATA SEQUENCE GNPENEASIE ELGEMLLASF EKHPLRHHFP PFAGFRVVXX XXXXXXXXXX DATA SEQUENCE VEHRKPSIRN AHRCLDWEPK IDMQETIDET LDFFLRTVDL TD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 316 M C 0.000 176.373 176.300 0.122 0.000 1.140 316 M CA 0.000 55.301 55.300 0.001 0.000 0.988 316 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 317 R N 3.086 123.650 120.500 0.106 0.000 2.229 317 R HA 0.761 5.105 4.340 0.007 0.000 0.332 317 R C -1.082 175.304 176.300 0.143 0.000 0.989 317 R CA -0.766 55.426 56.100 0.155 0.000 0.842 317 R CB 1.364 31.679 30.300 0.024 0.000 1.119 317 R HN 0.503 nan 8.270 nan 0.000 0.456 318 V N 5.299 125.344 119.914 0.219 0.000 2.370 318 V HA 0.220 4.345 4.120 0.007 0.000 0.283 318 V C -0.489 175.680 176.094 0.126 0.000 1.023 318 V CA -0.840 61.546 62.300 0.143 0.000 0.857 318 V CB 1.541 33.437 31.823 0.121 0.000 0.985 318 V HN 0.480 nan 8.190 nan 0.000 0.443 319 L N 7.607 128.864 121.223 0.057 0.000 2.262 319 L HA 0.588 4.933 4.340 0.007 0.000 0.288 319 L C -0.420 176.466 176.870 0.026 0.000 1.035 319 L CA 0.280 55.134 54.840 0.024 0.000 0.820 319 L CB 0.691 42.722 42.059 -0.047 0.000 1.204 319 L HN 0.527 nan 8.230 nan 0.000 0.424 320 I N 6.537 127.123 120.570 0.027 0.000 2.328 320 I HA 0.274 4.448 4.170 0.007 0.000 0.287 320 I C -0.612 175.521 176.117 0.026 0.000 1.012 320 I CA -0.460 60.865 61.300 0.042 0.000 1.195 320 I CB 1.025 39.066 38.000 0.068 0.000 1.350 320 I HN 0.445 nan 8.210 nan 0.000 0.464 321 L N 6.564 127.807 121.223 0.033 0.000 2.257 321 L HA 0.538 4.882 4.340 0.007 0.000 0.290 321 L C 0.903 177.808 176.870 0.057 0.000 1.044 321 L CA -0.324 54.533 54.840 0.029 0.000 0.810 321 L CB 0.979 43.060 42.059 0.036 0.000 1.193 321 L HN 0.948 nan 8.230 nan 0.000 0.425 322 G N 2.288 111.133 108.800 0.076 0.000 2.270 322 G HA2 -0.214 3.750 3.960 0.007 0.000 0.224 322 G HA3 -0.214 3.750 3.960 0.007 0.000 0.224 322 G C 0.363 175.346 174.900 0.139 0.000 1.079 322 G CA 0.046 45.211 45.100 0.108 0.000 0.807 322 G HN 0.515 nan 8.290 nan 0.000 0.492 323 V N -0.217 119.797 119.914 0.166 0.000 2.970 323 V HA 0.070 4.195 4.120 0.007 0.000 0.260 323 V C 1.623 177.860 176.094 0.238 0.000 1.100 323 V CA 1.879 64.305 62.300 0.211 0.000 1.122 323 V CB -0.093 31.899 31.823 0.282 0.000 0.721 323 V HN 0.521 nan 8.190 nan 0.000 0.483 324 N N 0.816 119.661 118.700 0.241 0.000 3.245 324 N HA 0.421 5.166 4.740 0.007 0.000 0.296 324 N C -0.068 175.553 175.510 0.184 0.000 1.254 324 N CA 0.741 53.925 53.050 0.224 0.000 1.190 324 N CB -0.086 38.541 38.487 0.233 0.000 1.460 324 N HN 0.527 nan 8.380 nan 0.000 0.538 325 G N -0.185 108.731 108.800 0.193 0.000 2.494 325 G HA2 0.056 4.020 3.960 0.007 0.000 0.308 325 G HA3 0.056 4.020 3.960 0.007 0.000 0.308 325 G C -0.127 174.941 174.900 0.280 0.000 1.263 325 G CA -0.638 44.596 45.100 0.223 0.000 0.840 325 G HN 0.175 nan 8.290 nan 0.000 0.479 326 F N 0.457 120.512 119.950 0.174 0.000 2.051 326 F HA 0.116 4.648 4.527 0.008 0.000 0.296 326 F C 2.509 178.506 175.800 0.329 0.000 1.122 326 F CA 1.948 60.101 58.000 0.256 0.000 1.201 326 F CB -0.314 38.834 39.000 0.245 0.000 0.978 326 F HN 0.224 nan 8.300 nan 0.000 0.472 327 I N 0.042 120.738 120.570 0.211 0.000 2.252 327 I HA -0.195 3.979 4.170 0.007 0.000 0.245 327 I C 2.729 178.901 176.117 0.091 0.000 1.102 327 I CA 1.288 62.646 61.300 0.096 0.000 1.385 327 I CB -1.408 36.720 38.000 0.214 0.000 1.064 327 I HN 0.334 nan 8.210 nan 0.000 0.414 328 G N 1.068 109.945 108.800 0.128 0.000 2.491 328 G HA2 -0.315 3.649 3.960 0.007 0.000 0.218 328 G HA3 -0.315 3.649 3.960 0.007 0.000 0.218 328 G C 1.497 176.424 174.900 0.046 0.000 1.180 328 G CA 0.895 46.060 45.100 0.107 0.000 0.774 328 G HN 0.301 nan 8.290 nan 0.000 0.562 329 N N 0.051 118.784 118.700 0.056 0.000 2.025 329 N HA -0.124 4.620 4.740 0.007 0.000 0.194 329 N C 1.967 177.401 175.510 -0.126 0.000 1.044 329 N CA 1.326 54.378 53.050 0.004 0.000 0.851 329 N CB -0.443 37.995 38.487 -0.081 0.000 1.036 329 N HN 0.410 nan 8.380 nan 0.000 0.422 330 H N 0.078 119.090 119.070 -0.097 0.000 2.395 330 H HA -0.056 4.504 4.556 0.007 0.000 0.299 330 H C 2.018 177.244 175.328 -0.170 0.000 1.070 330 H CA 0.566 56.520 56.048 -0.158 0.000 1.356 330 H CB -0.156 29.436 29.762 -0.283 0.000 1.401 330 H HN 0.136 nan 8.280 nan 0.000 0.524 331 L N 0.740 121.943 121.223 -0.034 0.000 2.056 331 L HA -0.105 4.240 4.340 0.007 0.000 0.207 331 L C 2.267 179.033 176.870 -0.173 0.000 1.078 331 L CA 1.633 56.422 54.840 -0.085 0.000 0.749 331 L CB -0.775 41.258 42.059 -0.043 0.000 0.901 331 L HN 0.073 nan 8.230 nan 0.000 0.433 332 T N -0.600 113.811 114.554 -0.240 0.000 2.746 332 T HA -0.183 4.172 4.350 0.007 0.000 0.267 332 T C 1.754 176.110 174.700 -0.573 0.000 1.039 332 T CA 1.330 63.176 62.100 -0.422 0.000 1.142 332 T CB -0.221 68.269 68.868 -0.631 0.000 0.866 332 T HN 0.400 nan 8.240 nan 0.000 0.444 333 E N 1.203 121.096 120.200 -0.511 0.000 2.070 333 E HA -0.234 4.120 4.350 0.007 0.000 0.197 333 E C 2.428 178.912 176.600 -0.195 0.000 1.004 333 E CA 1.386 57.636 56.400 -0.250 0.000 0.805 333 E CB -0.103 29.592 29.700 -0.008 0.000 0.744 333 E HN 0.131 nan 8.360 nan 0.000 0.451 334 R N 0.706 121.082 120.500 -0.206 0.000 2.070 334 R HA -0.036 4.308 4.340 0.007 0.000 0.233 334 R C 2.616 178.739 176.300 -0.294 0.000 1.137 334 R CA 1.401 57.344 56.100 -0.261 0.000 0.945 334 R CB -0.956 29.171 30.300 -0.289 0.000 0.845 334 R HN 0.262 nan 8.270 nan 0.000 0.430 335 L N 0.098 121.159 121.223 -0.270 0.000 2.083 335 L HA -0.104 4.241 4.340 0.007 0.000 0.209 335 L C 2.217 179.045 176.870 -0.070 0.000 1.083 335 L CA 0.987 55.672 54.840 -0.257 0.000 0.752 335 L CB -0.399 41.446 42.059 -0.357 0.000 0.899 335 L HN 0.175 nan 8.230 nan 0.000 0.433 336 L N -0.602 120.535 121.223 -0.145 0.000 2.376 336 L HA -0.096 4.249 4.340 0.007 0.000 0.219 336 L C 2.689 179.575 176.870 0.026 0.000 1.133 336 L CA 0.541 55.317 54.840 -0.107 0.000 0.816 336 L CB -0.475 41.349 42.059 -0.391 0.000 0.933 336 L HN 0.258 nan 8.230 nan 0.000 0.449 337 R N 0.096 120.590 120.500 -0.011 0.000 2.115 337 R HA -0.026 4.318 4.340 0.007 0.000 0.230 337 R C 0.296 176.633 176.300 0.063 0.000 1.111 337 R CA 0.621 56.734 56.100 0.020 0.000 0.976 337 R CB -0.270 30.001 30.300 -0.047 0.000 0.870 337 R HN 0.343 nan 8.270 nan 0.000 0.445 338 E N 1.274 121.535 120.200 0.102 0.000 2.277 338 E HA 0.056 4.411 4.350 0.007 0.000 0.274 338 E C 0.034 176.746 176.600 0.187 0.000 1.022 338 E CA -0.206 56.310 56.400 0.193 0.000 0.853 338 E CB 0.870 30.799 29.700 0.381 0.000 1.086 338 E HN 0.063 nan 8.360 nan 0.000 0.397 339 D N 0.212 120.706 120.400 0.157 0.000 2.340 339 D HA -0.030 4.615 4.640 0.007 0.000 0.220 339 D C 0.457 176.724 176.300 -0.055 0.000 1.039 339 D CA 0.563 54.609 54.000 0.077 0.000 0.866 339 D CB 0.239 41.125 40.800 0.144 0.000 0.913 339 D HN 0.419 nan 8.370 nan 0.000 0.523 340 H N -0.732 118.236 119.070 -0.171 0.000 2.510 340 H HA 0.147 4.708 4.556 0.007 0.000 0.266 340 H C -0.612 174.438 175.328 -0.463 0.000 1.146 340 H CA -0.167 55.700 56.048 -0.302 0.000 0.993 340 H CB 0.465 30.044 29.762 -0.306 0.000 1.727 340 H HN 0.085 nan 8.280 nan 0.000 0.590 341 Y N 1.020 121.315 120.300 -0.009 0.000 2.393 341 Y HA 0.237 4.791 4.550 0.008 0.000 0.341 341 Y C 0.221 176.128 175.900 0.012 0.000 0.988 341 Y CA -0.881 57.233 58.100 0.023 0.000 1.078 341 Y CB 1.709 40.198 38.460 0.049 0.000 1.203 341 Y HN 0.037 nan 8.280 nan 0.000 0.453 342 E N 3.034 123.389 120.200 0.258 0.000 2.165 342 E HA 0.356 4.711 4.350 0.007 0.000 0.266 342 E C -1.250 175.507 176.600 0.262 0.000 0.889 342 E CA -0.630 55.942 56.400 0.288 0.000 0.756 342 E CB 2.464 32.390 29.700 0.376 0.000 1.131 342 E HN 0.306 nan 8.360 nan 0.000 0.411 343 V N 4.377 124.355 119.914 0.107 0.000 2.350 343 V HA 0.223 4.347 4.120 0.007 0.000 0.276 343 V C -0.710 175.229 176.094 -0.258 0.000 1.028 343 V CA -0.602 61.706 62.300 0.015 0.000 0.860 343 V CB 0.063 31.902 31.823 0.028 0.000 0.990 343 V HN 0.519 nan 8.190 nan 0.000 0.453 344 Y N 2.722 122.945 120.300 -0.127 0.000 2.385 344 Y HA 0.592 5.147 4.550 0.007 0.000 0.341 344 Y C 0.957 176.678 175.900 -0.298 0.000 0.965 344 Y CA -0.435 57.516 58.100 -0.249 0.000 1.180 344 Y CB 1.625 39.972 38.460 -0.187 0.000 1.139 344 Y HN 0.678 nan 8.280 nan 0.000 0.502 345 G N 5.175 113.755 108.800 -0.366 0.000 2.468 345 G HA2 0.458 4.422 3.960 0.007 0.000 0.320 345 G HA3 0.458 4.422 3.960 0.007 0.000 0.320 345 G C -1.252 173.525 174.900 -0.205 0.000 1.137 345 G CA -0.563 44.471 45.100 -0.111 0.000 0.984 345 G HN 0.642 nan 8.290 nan 0.000 0.462 346 L N 2.906 124.018 121.223 -0.185 0.000 2.292 346 L HA 0.674 5.019 4.340 0.007 0.000 0.284 346 L C -0.732 176.080 176.870 -0.098 0.000 1.065 346 L CA -0.425 54.250 54.840 -0.275 0.000 0.806 346 L CB 1.324 43.242 42.059 -0.236 0.000 1.175 346 L HN 0.395 nan 8.230 nan 0.000 0.431 347 D N 2.618 122.944 120.400 -0.122 0.000 2.764 347 D HA 0.106 4.750 4.640 0.007 0.000 0.293 347 D C -0.161 176.282 176.300 0.238 0.000 1.287 347 D CA -0.509 53.577 54.000 0.143 0.000 0.768 347 D CB 1.575 42.562 40.800 0.311 0.000 1.288 347 D HN 0.553 nan 8.370 nan 0.000 0.426 348 I N 0.122 120.852 120.570 0.266 0.000 3.728 348 I HA 0.309 4.483 4.170 0.007 0.000 0.307 348 I C 0.616 176.901 176.117 0.280 0.000 1.276 348 I CA 0.472 61.926 61.300 0.257 0.000 1.285 348 I CB 0.284 38.390 38.000 0.178 0.000 1.038 348 I HN 0.325 nan 8.210 nan 0.000 0.445 349 G N -0.928 108.062 108.800 0.316 0.000 2.695 349 G HA2 0.398 4.362 3.960 0.007 0.000 0.290 349 G HA3 0.398 4.362 3.960 0.007 0.000 0.290 349 G C -0.269 174.723 174.900 0.153 0.000 1.410 349 G CA 0.228 45.445 45.100 0.196 0.000 0.844 349 G HN 0.064 nan 8.290 nan 0.000 0.478 350 S N -1.422 114.228 115.700 -0.083 0.000 2.847 350 S HA 0.128 4.603 4.470 0.007 0.000 0.254 350 S C 1.046 175.586 174.600 -0.099 0.000 1.039 350 S CA 0.714 58.792 58.200 -0.203 0.000 1.113 350 S CB 0.298 63.101 63.200 -0.660 0.000 1.092 350 S HN 0.686 nan 8.310 nan 0.000 0.620 351 D N 2.978 123.351 120.400 -0.045 0.000 2.149 351 D HA -0.133 4.512 4.640 0.007 0.000 0.198 351 D C 1.751 178.040 176.300 -0.019 0.000 0.990 351 D CA 1.412 55.390 54.000 -0.036 0.000 0.839 351 D CB -0.463 40.329 40.800 -0.013 0.000 0.948 351 D HN 0.561 nan 8.370 nan 0.000 0.460 352 A N 0.945 123.779 122.820 0.023 0.000 2.168 352 A HA 0.099 4.424 4.320 0.007 0.000 0.215 352 A C 2.139 179.737 177.584 0.024 0.000 1.152 352 A CA 0.741 52.804 52.037 0.044 0.000 0.716 352 A CB -0.645 18.412 19.000 0.095 0.000 0.794 352 A HN 0.543 nan 8.150 nan 0.000 0.465 353 I N -3.940 116.630 120.570 0.001 0.000 3.813 353 I HA 0.196 4.370 4.170 0.007 0.000 0.323 353 I C 1.193 177.215 176.117 -0.158 0.000 1.536 353 I CA 0.505 61.801 61.300 -0.007 0.000 1.083 353 I CB 0.176 38.246 38.000 0.116 0.000 1.265 353 I HN 0.063 nan 8.210 nan 0.000 0.507 354 S N 2.019 117.614 115.700 -0.175 0.000 2.442 354 S HA -0.193 4.281 4.470 0.007 0.000 0.236 354 S C 2.030 176.485 174.600 -0.240 0.000 1.007 354 S CA 1.101 59.191 58.200 -0.183 0.000 0.965 354 S CB -0.545 62.570 63.200 -0.142 0.000 0.773 354 S HN 0.791 nan 8.310 nan 0.000 0.504 355 R N -0.013 120.259 120.500 -0.381 0.000 2.316 355 R HA 0.112 4.457 4.340 0.007 0.000 0.202 355 R C 0.612 176.580 176.300 -0.553 0.000 1.029 355 R CA 0.737 56.560 56.100 -0.462 0.000 1.018 355 R CB -0.578 29.396 30.300 -0.543 0.000 0.888 355 R HN 0.484 nan 8.270 nan 0.000 0.471 356 F N 0.605 120.386 119.950 -0.282 0.000 2.749 356 F HA 0.285 4.816 4.527 0.007 0.000 0.300 356 F C 1.636 177.279 175.800 -0.262 0.000 1.103 356 F CA -0.370 57.404 58.000 -0.377 0.000 1.342 356 F CB 0.021 38.503 39.000 -0.864 0.000 1.098 356 F HN -0.126 nan 8.300 nan 0.000 0.586 357 L N 0.002 121.202 121.223 -0.038 0.000 2.265 357 L HA -0.197 4.147 4.340 0.007 0.000 0.215 357 L C 1.436 178.393 176.870 0.145 0.000 1.117 357 L CA 1.041 55.950 54.840 0.116 0.000 0.782 357 L CB -0.407 41.666 42.059 0.023 0.000 0.914 357 L HN 0.133 nan 8.230 nan 0.000 0.441 358 N N -2.377 116.375 118.700 0.086 0.000 2.280 358 N HA -0.027 4.718 4.740 0.007 0.000 0.192 358 N C 0.476 176.031 175.510 0.074 0.000 1.109 358 N CA 0.145 53.231 53.050 0.060 0.000 0.855 358 N CB -0.033 38.460 38.487 0.009 0.000 0.974 358 N HN 0.223 nan 8.380 nan 0.000 0.482 359 H N 2.466 121.568 119.070 0.053 0.000 2.886 359 H HA 0.064 4.625 4.556 0.008 0.000 0.329 359 H C -1.399 173.904 175.328 -0.041 0.000 1.044 359 H CA -0.985 55.091 56.048 0.047 0.000 1.456 359 H CB 1.487 31.334 29.762 0.142 0.000 1.464 359 H HN -0.009 nan 8.280 nan 0.000 0.573 360 P HA -0.125 nan 4.420 nan 0.000 0.219 360 P C 0.601 177.704 177.300 -0.328 0.000 1.146 360 P CA 1.370 64.297 63.100 -0.288 0.000 0.808 360 P CB 0.312 31.720 31.700 -0.485 0.000 0.779 361 H N -2.862 116.362 119.070 0.256 0.000 2.549 361 H HA 0.239 4.800 4.556 0.007 0.000 0.279 361 H C 0.040 175.270 175.328 -0.163 0.000 1.018 361 H CA -0.471 55.615 56.048 0.065 0.000 1.175 361 H CB -0.216 29.669 29.762 0.206 0.000 1.485 361 H HN 0.153 nan 8.280 nan 0.000 0.543 362 F N 1.588 121.373 119.950 -0.274 0.000 2.421 362 F HA 0.334 4.865 4.527 0.007 0.000 0.337 362 F C -0.516 174.925 175.800 -0.598 0.000 1.105 362 F CA -0.825 56.968 58.000 -0.345 0.000 1.049 362 F CB 0.869 39.799 39.000 -0.117 0.000 1.139 362 F HN -0.025 nan 8.300 nan 0.000 0.479 363 H N 6.064 124.556 119.070 -0.963 0.000 2.906 363 H HA 0.237 4.797 4.556 0.007 0.000 0.324 363 H C -1.225 173.733 175.328 -0.617 0.000 0.973 363 H CA -0.664 55.006 56.048 -0.629 0.000 1.321 363 H CB 0.990 30.221 29.762 -0.885 0.000 1.535 363 H HN 0.554 nan 8.280 nan 0.000 0.518 364 F N 3.803 123.649 119.950 -0.174 0.000 2.456 364 F HA 0.406 4.938 4.527 0.007 0.000 0.358 364 F C -0.573 175.258 175.800 0.052 0.000 1.095 364 F CA -0.409 57.593 58.000 0.005 0.000 1.216 364 F CB 0.558 39.706 39.000 0.247 0.000 1.125 364 F HN 0.256 nan 8.300 nan 0.000 0.549 365 V N 5.985 125.374 119.914 -0.874 0.000 2.483 365 V HA 0.253 4.378 4.120 0.007 0.000 0.297 365 V C -0.403 175.275 176.094 -0.694 0.000 1.027 365 V CA -1.038 60.925 62.300 -0.562 0.000 0.855 365 V CB 1.508 32.953 31.823 -0.630 0.000 0.995 365 V HN 0.578 nan 8.190 nan 0.000 0.424 366 E N 3.014 123.119 120.200 -0.158 0.000 2.316 366 E HA 0.601 4.956 4.350 0.007 0.000 0.275 366 E C 0.368 177.044 176.600 0.126 0.000 1.029 366 E CA 0.292 56.716 56.400 0.040 0.000 0.871 366 E CB 1.799 31.612 29.700 0.189 0.000 1.022 366 E HN 0.988 nan 8.360 nan 0.000 0.418 367 G N 2.098 110.984 108.800 0.144 0.000 2.338 367 G HA2 0.234 4.198 3.960 0.007 0.000 0.295 367 G HA3 0.234 4.198 3.960 0.007 0.000 0.295 367 G C -1.822 173.249 174.900 0.285 0.000 1.461 367 G CA -0.680 44.573 45.100 0.256 0.000 0.817 367 G HN 0.415 nan 8.290 nan 0.000 0.556 368 D N -0.004 120.648 120.400 0.421 0.000 2.764 368 D HA 0.176 4.821 4.640 0.007 0.000 0.227 368 D C 1.357 177.804 176.300 0.245 0.000 1.347 368 D CA -0.463 53.687 54.000 0.250 0.000 0.953 368 D CB 1.781 42.681 40.800 0.166 0.000 1.476 368 D HN 0.609 nan 8.370 nan 0.000 0.585 369 I N 0.670 121.342 120.570 0.170 0.000 3.001 369 I HA -0.043 4.131 4.170 0.007 0.000 0.268 369 I C 0.993 177.181 176.117 0.120 0.000 1.267 369 I CA 0.578 61.970 61.300 0.154 0.000 1.472 369 I CB 0.084 38.151 38.000 0.111 0.000 1.089 369 I HN -0.009 nan 8.210 nan 0.000 0.468 370 S N 1.018 116.774 115.700 0.094 0.000 2.470 370 S HA 0.285 4.760 4.470 0.007 0.000 0.222 370 S C 1.829 176.458 174.600 0.048 0.000 1.024 370 S CA 0.541 58.778 58.200 0.062 0.000 0.931 370 S CB 0.043 63.272 63.200 0.047 0.000 0.791 370 S HN 0.450 nan 8.310 nan 0.000 0.513 371 I N 0.010 120.598 120.570 0.031 0.000 2.729 371 I HA 0.053 4.228 4.170 0.007 0.000 0.256 371 I C 0.494 176.577 176.117 -0.057 0.000 1.115 371 I CA 0.484 61.745 61.300 -0.063 0.000 1.446 371 I CB -0.059 37.832 38.000 -0.181 0.000 1.176 371 I HN 0.213 nan 8.210 nan 0.000 0.446 372 H N 1.078 120.223 119.070 0.124 0.000 2.610 372 H HA 0.168 4.728 4.556 0.007 0.000 0.336 372 H C 0.814 176.250 175.328 0.179 0.000 1.087 372 H CA 0.347 56.492 56.048 0.162 0.000 1.405 372 H CB 1.680 31.587 29.762 0.241 0.000 1.460 372 H HN 0.181 nan 8.280 nan 0.000 0.538 373 S N 2.200 118.084 115.700 0.306 0.000 2.826 373 S HA -0.018 4.457 4.470 0.007 0.000 0.193 373 S C 1.451 176.174 174.600 0.205 0.000 0.838 373 S CA -0.248 58.116 58.200 0.275 0.000 0.844 373 S CB 0.031 63.355 63.200 0.207 0.000 0.816 373 S HN 0.625 nan 8.310 nan 0.000 0.626 374 E N 0.782 121.086 120.200 0.175 0.000 2.085 374 E HA -0.146 4.208 4.350 0.007 0.000 0.194 374 E C 1.822 178.530 176.600 0.179 0.000 0.994 374 E CA 1.247 57.716 56.400 0.116 0.000 0.801 374 E CB -0.282 29.494 29.700 0.126 0.000 0.743 374 E HN 0.688 nan 8.360 nan 0.000 0.453 375 W N 1.098 122.409 121.300 0.018 0.000 2.363 375 W HA -0.214 4.450 4.660 0.007 0.000 0.296 375 W C 1.609 178.176 176.519 0.079 0.000 1.212 375 W CA 0.626 57.969 57.345 -0.003 0.000 1.260 375 W CB 0.166 29.502 29.460 -0.206 0.000 1.131 375 W HN 0.083 nan 8.180 nan 0.000 0.530 376 I N 0.570 121.176 120.570 0.059 0.000 2.277 376 I HA -0.217 3.958 4.170 0.007 0.000 0.243 376 I C 2.272 178.268 176.117 -0.200 0.000 1.094 376 I CA 1.480 62.756 61.300 -0.039 0.000 1.393 376 I CB -1.702 36.392 38.000 0.158 0.000 1.078 376 I HN 0.096 nan 8.210 nan 0.000 0.417 377 E N 0.585 120.510 120.200 -0.459 0.000 2.065 377 E HA -0.329 4.025 4.350 0.007 0.000 0.201 377 E C 2.424 178.722 176.600 -0.502 0.000 1.016 377 E CA 1.833 57.733 56.400 -0.834 0.000 0.818 377 E CB -0.396 28.782 29.700 -0.869 0.000 0.749 377 E HN 0.428 nan 8.360 nan 0.000 0.453 378 Y N 0.949 120.971 120.300 -0.464 0.000 2.102 378 Y HA -0.333 4.221 4.550 0.007 0.000 0.280 378 Y C 2.262 177.768 175.900 -0.657 0.000 1.178 378 Y CA 2.457 60.235 58.100 -0.536 0.000 1.146 378 Y CB -0.410 37.760 38.460 -0.483 0.000 0.968 378 Y HN 0.254 nan 8.280 nan 0.000 0.504 379 H N -1.510 117.190 119.070 -0.617 0.000 2.436 379 H HA -0.059 4.501 4.556 0.008 0.000 0.294 379 H C 2.456 177.441 175.328 -0.572 0.000 1.048 379 H CA 1.421 57.043 56.048 -0.709 0.000 1.353 379 H CB -0.193 29.199 29.762 -0.616 0.000 1.414 379 H HN 0.324 nan 8.280 nan 0.000 0.536 380 V N 1.275 120.988 119.914 -0.334 0.000 2.295 380 V HA -0.257 3.867 4.120 0.007 0.000 0.246 380 V C 2.597 178.466 176.094 -0.374 0.000 1.049 380 V CA 1.895 64.046 62.300 -0.248 0.000 1.024 380 V CB -0.384 31.398 31.823 -0.069 0.000 0.648 380 V HN 0.299 nan 8.190 nan 0.000 0.447 381 K N 0.202 120.220 120.400 -0.637 0.000 2.097 381 K HA -0.244 4.080 4.320 0.007 0.000 0.206 381 K C 2.296 178.547 176.600 -0.582 0.000 1.049 381 K CA 1.802 57.651 56.287 -0.730 0.000 0.933 381 K CB -0.151 31.710 32.500 -1.065 0.000 0.717 381 K HN 0.384 nan 8.250 nan 0.000 0.442 382 K N -0.065 119.883 120.400 -0.754 0.000 2.155 382 K HA -0.054 4.271 4.320 0.007 0.000 0.203 382 K C 0.265 176.553 176.600 -0.520 0.000 1.052 382 K CA 0.780 56.630 56.287 -0.729 0.000 0.948 382 K CB 0.109 31.970 32.500 -1.066 0.000 0.728 382 K HN 0.193 nan 8.250 nan 0.000 0.448 383 C N 0.767 119.795 119.300 -0.453 0.000 2.352 383 C HA 0.235 4.699 4.460 0.007 0.000 0.387 383 C C 1.265 176.151 174.990 -0.173 0.000 1.294 383 C CA -0.997 57.836 59.018 -0.309 0.000 2.137 383 C CB 1.124 28.695 27.740 -0.281 0.000 2.146 383 C HN 0.484 nan 8.230 nan 0.000 0.559 384 D N -0.654 119.693 120.400 -0.089 0.000 2.463 384 D HA 0.142 4.786 4.640 0.007 0.000 0.237 384 D C -0.069 176.227 176.300 -0.007 0.000 1.013 384 D CA 0.905 54.881 54.000 -0.040 0.000 0.910 384 D CB 0.554 41.346 40.800 -0.012 0.000 1.080 384 D HN 0.290 nan 8.370 nan 0.000 0.498 385 V N 1.066 120.987 119.914 0.013 0.000 2.841 385 V HA 0.494 4.618 4.120 0.007 0.000 0.310 385 V C -1.557 174.559 176.094 0.037 0.000 1.090 385 V CA -0.594 61.727 62.300 0.036 0.000 0.930 385 V CB 2.509 34.365 31.823 0.055 0.000 1.014 385 V HN -0.192 nan 8.190 nan 0.000 0.425 386 V N 6.768 126.716 119.914 0.056 0.000 2.588 386 V HA 0.582 4.707 4.120 0.007 0.000 0.304 386 V C -1.042 175.113 176.094 0.102 0.000 1.042 386 V CA -0.647 61.691 62.300 0.065 0.000 0.877 386 V CB 1.764 33.627 31.823 0.067 0.000 0.996 386 V HN 0.690 nan 8.190 nan 0.000 0.425 387 L N 7.475 128.753 121.223 0.091 0.000 2.401 387 L HA 0.589 4.934 4.340 0.007 0.000 0.263 387 L C -2.690 174.223 176.870 0.073 0.000 1.004 387 L CA -2.269 52.635 54.840 0.106 0.000 0.881 387 L CB 1.866 43.980 42.059 0.092 0.000 1.219 387 L HN 0.424 nan 8.230 nan 0.000 0.441 388 P HA 0.310 nan 4.420 nan 0.000 0.280 388 P C 0.385 177.620 177.300 -0.108 0.000 1.386 388 P CA -0.041 63.062 63.100 0.005 0.000 0.899 388 P CB 0.489 32.246 31.700 0.096 0.000 1.098 389 L N 2.369 123.576 121.223 -0.027 0.000 2.769 389 L HA 0.201 4.546 4.340 0.007 0.000 0.240 389 L C 0.280 177.147 176.870 -0.004 0.000 1.163 389 L CA -0.193 54.630 54.840 -0.027 0.000 0.962 389 L CB 0.453 42.545 42.059 0.055 0.000 1.258 389 L HN 0.068 nan 8.230 nan 0.000 0.513 390 V N 1.297 121.214 119.914 0.006 0.000 2.406 390 V HA 0.730 4.854 4.120 0.007 0.000 0.272 390 V C 0.267 176.378 176.094 0.029 0.000 1.043 390 V CA -0.258 62.064 62.300 0.037 0.000 0.915 390 V CB 0.897 32.754 31.823 0.057 0.000 0.988 390 V HN 0.300 nan 8.190 nan 0.000 0.466 391 A N 5.465 128.313 122.820 0.047 0.000 2.590 391 A HA 0.712 5.037 4.320 0.007 0.000 0.296 391 A C -1.188 176.444 177.584 0.080 0.000 1.050 391 A CA -0.606 51.478 52.037 0.079 0.000 0.697 391 A CB 0.921 19.978 19.000 0.094 0.000 1.277 391 A HN 0.655 nan 8.150 nan 0.000 0.411 392 I N 1.745 122.376 120.570 0.101 0.000 2.337 392 I HA 0.454 4.629 4.170 0.007 0.000 0.291 392 I C 0.909 177.039 176.117 0.023 0.000 1.046 392 I CA 0.213 61.553 61.300 0.067 0.000 1.324 392 I CB 1.719 39.772 38.000 0.088 0.000 1.409 392 I HN 0.780 nan 8.210 nan 0.000 0.494 393 A N 4.456 127.226 122.820 -0.084 0.000 2.985 393 A HA 0.355 4.679 4.320 0.007 0.000 0.303 393 A C 0.190 177.636 177.584 -0.231 0.000 1.048 393 A CA -0.296 51.564 52.037 -0.296 0.000 1.016 393 A CB -0.105 18.714 19.000 -0.302 0.000 1.118 393 A HN 0.572 nan 8.150 nan 0.000 0.529 394 T N 2.290 116.696 114.554 -0.248 0.000 2.762 394 T HA 0.291 4.646 4.350 0.007 0.000 0.303 394 T C -1.793 172.406 174.700 -0.834 0.000 0.977 394 T CA -0.963 60.917 62.100 -0.367 0.000 0.961 394 T CB 1.328 70.070 68.868 -0.209 0.000 0.944 394 T HN 0.130 nan 8.240 nan 0.000 0.481 395 P HA -0.198 nan 4.420 nan 0.000 0.216 395 P C 1.630 178.420 177.300 -0.850 0.000 1.167 395 P CA 1.231 63.506 63.100 -1.374 0.000 0.914 395 P CB -0.142 31.195 31.700 -0.605 0.000 0.793 396 I N -1.865 118.437 120.570 -0.446 0.000 2.236 396 I HA -0.243 3.931 4.170 0.007 0.000 0.249 396 I C 1.945 177.941 176.117 -0.202 0.000 1.102 396 I CA 1.825 62.971 61.300 -0.256 0.000 1.365 396 I CB -1.248 36.654 38.000 -0.163 0.000 1.051 396 I HN -0.122 nan 8.210 nan 0.000 0.420 397 E N 0.814 120.870 120.200 -0.239 0.000 2.204 397 E HA -0.185 4.170 4.350 0.007 0.000 0.195 397 E C 2.172 178.802 176.600 0.051 0.000 0.990 397 E CA 1.312 57.661 56.400 -0.085 0.000 0.821 397 E CB -0.428 29.237 29.700 -0.058 0.000 0.750 397 E HN 0.651 nan 8.360 nan 0.000 0.477 398 Y N 0.755 121.027 120.300 -0.047 0.000 2.274 398 Y HA -0.127 4.427 4.550 0.008 0.000 0.290 398 Y C 2.614 178.505 175.900 -0.016 0.000 1.145 398 Y CA 1.475 59.564 58.100 -0.018 0.000 1.203 398 Y CB -1.279 37.157 38.460 -0.039 0.000 0.984 398 Y HN 0.151 nan 8.280 nan 0.000 0.533 399 T N -2.938 111.671 114.554 0.092 0.000 3.034 399 T HA 0.088 4.443 4.350 0.007 0.000 0.248 399 T C 1.925 176.638 174.700 0.023 0.000 1.040 399 T CA 0.312 62.437 62.100 0.042 0.000 1.107 399 T CB -0.042 68.825 68.868 -0.002 0.000 0.932 399 T HN 0.215 nan 8.240 nan 0.000 0.474 400 R N 1.268 121.772 120.500 0.006 0.000 2.100 400 R HA 0.185 4.529 4.340 0.007 0.000 0.220 400 R C 0.687 177.001 176.300 0.024 0.000 1.091 400 R CA 0.707 56.810 56.100 0.004 0.000 0.986 400 R CB 0.153 30.444 30.300 -0.015 0.000 0.888 400 R HN 0.258 nan 8.270 nan 0.000 0.444 401 N N 0.327 119.053 118.700 0.044 0.000 2.672 401 N HA 0.146 4.891 4.740 0.007 0.000 0.295 401 N C -2.271 173.298 175.510 0.099 0.000 1.924 401 N CA -1.052 52.035 53.050 0.062 0.000 0.851 401 N CB 1.663 40.181 38.487 0.053 0.000 1.281 401 N HN 0.161 nan 8.380 nan 0.000 0.494 402 P HA -0.127 nan 4.420 nan 0.000 0.216 402 P C 1.611 179.004 177.300 0.156 0.000 1.150 402 P CA 0.782 63.958 63.100 0.128 0.000 0.837 402 P CB 0.613 32.362 31.700 0.082 0.000 0.786 403 L N -0.745 120.558 121.223 0.133 0.000 2.027 403 L HA -0.103 4.241 4.340 0.007 0.000 0.206 403 L C 2.998 179.998 176.870 0.216 0.000 1.074 403 L CA 1.269 56.218 54.840 0.182 0.000 0.745 403 L CB -0.797 41.336 42.059 0.124 0.000 0.898 403 L HN -0.082 nan 8.230 nan 0.000 0.433 404 R N 0.373 120.961 120.500 0.148 0.000 2.081 404 R HA -0.117 4.228 4.340 0.007 0.000 0.235 404 R C 2.008 178.392 176.300 0.141 0.000 1.131 404 R CA 1.603 57.777 56.100 0.123 0.000 0.960 404 R CB -0.956 29.398 30.300 0.091 0.000 0.856 404 R HN 0.129 nan 8.270 nan 0.000 0.436 405 V N 0.848 120.866 119.914 0.175 0.000 2.332 405 V HA -0.218 3.906 4.120 0.007 0.000 0.248 405 V C 2.086 178.317 176.094 0.229 0.000 1.055 405 V CA 2.015 64.439 62.300 0.208 0.000 1.038 405 V CB -0.779 31.197 31.823 0.256 0.000 0.651 405 V HN 0.343 nan 8.190 nan 0.000 0.450 406 F N 1.266 121.281 119.950 0.108 0.000 2.146 406 F HA -0.112 4.419 4.527 0.007 0.000 0.298 406 F C 2.302 178.194 175.800 0.153 0.000 1.096 406 F CA 1.985 60.047 58.000 0.103 0.000 1.275 406 F CB -0.301 38.716 39.000 0.029 0.000 1.008 406 F HN 0.187 nan 8.300 nan 0.000 0.480 407 E N 0.104 120.237 120.200 -0.110 0.000 2.047 407 E HA -0.203 4.152 4.350 0.007 0.000 0.191 407 E C 2.041 178.568 176.600 -0.121 0.000 0.987 407 E CA 1.489 57.777 56.400 -0.187 0.000 0.799 407 E CB -0.380 29.325 29.700 0.008 0.000 0.752 407 E HN 0.402 nan 8.360 nan 0.000 0.449 408 L N 1.161 122.373 121.223 -0.018 0.000 2.049 408 L HA -0.113 4.232 4.340 0.007 0.000 0.203 408 L C 1.377 178.256 176.870 0.014 0.000 1.074 408 L CA 1.901 56.749 54.840 0.013 0.000 0.749 408 L CB -0.190 41.901 42.059 0.054 0.000 0.907 408 L HN -0.053 nan 8.230 nan 0.000 0.439 409 D N -1.302 119.133 120.400 0.060 0.000 2.149 409 D HA -0.153 4.491 4.640 0.007 0.000 0.201 409 D C 1.771 178.108 176.300 0.063 0.000 0.972 409 D CA 1.413 55.473 54.000 0.100 0.000 0.835 409 D CB -0.080 40.834 40.800 0.189 0.000 0.966 409 D HN 0.379 nan 8.370 nan 0.000 0.476 410 F N 1.127 120.977 119.950 -0.166 0.000 2.202 410 F HA 0.103 4.635 4.527 0.007 0.000 0.279 410 F C 2.196 177.832 175.800 -0.273 0.000 1.077 410 F CA 0.695 58.556 58.000 -0.231 0.000 1.193 410 F CB 0.026 38.839 39.000 -0.312 0.000 1.090 410 F HN -0.248 nan 8.300 nan 0.000 0.516 411 E N 0.133 120.207 120.200 -0.209 0.000 2.058 411 E HA -0.210 4.145 4.350 0.007 0.000 0.194 411 E C 1.954 178.440 176.600 -0.191 0.000 0.997 411 E CA 1.525 57.811 56.400 -0.190 0.000 0.801 411 E CB -0.206 29.391 29.700 -0.172 0.000 0.746 411 E HN 0.434 nan 8.360 nan 0.000 0.450 412 E N 0.616 120.735 120.200 -0.136 0.000 2.152 412 E HA -0.092 4.262 4.350 0.007 0.000 0.192 412 E C 1.712 178.251 176.600 -0.102 0.000 0.983 412 E CA 0.493 56.843 56.400 -0.083 0.000 0.818 412 E CB -0.250 29.438 29.700 -0.020 0.000 0.758 412 E HN 0.271 nan 8.360 nan 0.000 0.467 413 N N 0.887 119.519 118.700 -0.113 0.000 2.270 413 N HA -0.109 4.635 4.740 0.007 0.000 0.181 413 N C 1.918 177.288 175.510 -0.232 0.000 1.016 413 N CA 0.366 53.371 53.050 -0.074 0.000 0.870 413 N CB -0.101 38.438 38.487 0.086 0.000 0.979 413 N HN 0.098 nan 8.380 nan 0.000 0.431 414 L N 2.113 123.104 121.223 -0.388 0.000 2.083 414 L HA -0.094 4.251 4.340 0.007 0.000 0.209 414 L C 2.164 178.821 176.870 -0.355 0.000 1.083 414 L CA 1.452 56.030 54.840 -0.436 0.000 0.752 414 L CB -0.356 41.371 42.059 -0.553 0.000 0.899 414 L HN -0.020 nan 8.230 nan 0.000 0.433 415 R N -0.596 119.699 120.500 -0.340 0.000 2.073 415 R HA -0.124 4.220 4.340 0.007 0.000 0.234 415 R C 2.282 178.089 176.300 -0.822 0.000 1.134 415 R CA 1.959 57.757 56.100 -0.504 0.000 0.952 415 R CB -0.516 29.552 30.300 -0.386 0.000 0.850 415 R HN 0.381 nan 8.270 nan 0.000 0.433 416 I N 0.533 120.822 120.570 -0.469 0.000 2.226 416 I HA -0.279 3.896 4.170 0.007 0.000 0.245 416 I C 2.164 178.161 176.117 -0.200 0.000 1.100 416 I CA 1.306 62.460 61.300 -0.244 0.000 1.374 416 I CB -0.223 37.776 38.000 -0.002 0.000 1.057 416 I HN 0.125 nan 8.210 nan 0.000 0.413 417 I N 0.399 120.818 120.570 -0.251 0.000 2.208 417 I HA -0.314 3.861 4.170 0.007 0.000 0.245 417 I C 2.643 178.548 176.117 -0.353 0.000 1.097 417 I CA 1.558 62.692 61.300 -0.275 0.000 1.363 417 I CB -0.374 37.416 38.000 -0.349 0.000 1.051 417 I HN 0.144 nan 8.210 nan 0.000 0.413 418 R N -0.649 119.595 120.500 -0.427 0.000 2.148 418 R HA -0.138 4.206 4.340 0.007 0.000 0.223 418 R C 2.287 178.438 176.300 -0.248 0.000 1.088 418 R CA 1.070 56.900 56.100 -0.450 0.000 0.985 418 R CB -0.275 29.810 30.300 -0.358 0.000 0.880 418 R HN 0.302 nan 8.270 nan 0.000 0.451 419 Y N 0.052 120.288 120.300 -0.107 0.000 2.181 419 Y HA -0.237 4.318 4.550 0.008 0.000 0.288 419 Y C 2.548 178.463 175.900 0.025 0.000 1.146 419 Y CA 0.064 58.174 58.100 0.017 0.000 1.164 419 Y CB -0.978 37.534 38.460 0.087 0.000 0.982 419 Y HN 0.058 nan 8.280 nan 0.000 0.515 420 C N -1.103 118.257 119.300 0.101 0.000 2.429 420 C HA -0.113 4.351 4.460 0.007 0.000 0.277 420 C C 2.853 177.815 174.990 -0.047 0.000 1.262 420 C CA 0.756 59.798 59.018 0.040 0.000 1.733 420 C CB -1.216 26.526 27.740 0.004 0.000 2.010 420 C HN 0.346 nan 8.230 nan 0.000 0.483 421 V N 1.376 121.177 119.914 -0.188 0.000 2.255 421 V HA -0.286 3.839 4.120 0.007 0.000 0.247 421 V C 2.540 178.509 176.094 -0.209 0.000 1.051 421 V CA 2.357 64.502 62.300 -0.260 0.000 1.018 421 V CB -0.721 30.761 31.823 -0.568 0.000 0.641 421 V HN 0.594 nan 8.190 nan 0.000 0.445 422 K N -0.740 119.507 120.400 -0.254 0.000 2.057 422 K HA -0.179 4.145 4.320 0.007 0.000 0.207 422 K C 1.734 178.034 176.600 -0.501 0.000 1.049 422 K CA 1.846 57.893 56.287 -0.399 0.000 0.931 422 K CB -0.168 32.016 32.500 -0.527 0.000 0.714 422 K HN 0.539 nan 8.250 nan 0.000 0.440 423 Y N 0.833 121.107 120.300 -0.044 0.000 2.532 423 Y HA 0.279 4.833 4.550 0.007 0.000 0.283 423 Y C -0.285 175.581 175.900 -0.057 0.000 1.181 423 Y CA -0.175 57.891 58.100 -0.057 0.000 1.256 423 Y CB 0.225 38.638 38.460 -0.079 0.000 1.112 423 Y HN 0.007 nan 8.280 nan 0.000 0.521 424 R N 0.344 120.852 120.500 0.014 0.000 3.333 424 R HA -0.175 4.170 4.340 0.007 0.000 0.256 424 R C -0.803 175.508 176.300 0.019 0.000 1.010 424 R CA 0.386 56.487 56.100 0.003 0.000 0.680 424 R CB -1.485 28.811 30.300 -0.007 0.000 1.102 424 R HN 0.093 nan 8.270 nan 0.000 0.440 425 K N 1.260 121.678 120.400 0.031 0.000 2.118 425 K HA 0.348 4.673 4.320 0.007 0.000 0.254 425 K C 0.395 177.013 176.600 0.030 0.000 0.961 425 K CA -0.938 55.364 56.287 0.025 0.000 0.876 425 K CB 1.408 33.924 32.500 0.027 0.000 1.077 425 K HN 0.169 nan 8.250 nan 0.000 0.440 426 R N 1.618 122.136 120.500 0.031 0.000 2.390 426 R HA 0.321 4.666 4.340 0.007 0.000 0.291 426 R C -0.421 175.927 176.300 0.080 0.000 1.070 426 R CA -0.225 55.905 56.100 0.051 0.000 1.014 426 R CB 0.409 30.730 30.300 0.036 0.000 1.007 426 R HN 0.657 nan 8.270 nan 0.000 0.466 427 I N 5.448 126.093 120.570 0.125 0.000 2.433 427 I HA 0.342 4.517 4.170 0.007 0.000 0.292 427 I C -0.982 175.275 176.117 0.233 0.000 1.001 427 I CA -0.837 60.564 61.300 0.168 0.000 1.119 427 I CB 1.390 39.484 38.000 0.158 0.000 1.289 427 I HN 0.631 nan 8.210 nan 0.000 0.438 428 I N 8.113 128.826 120.570 0.239 0.000 2.371 428 I HA 0.269 4.443 4.170 0.007 0.000 0.282 428 I C -1.111 175.247 176.117 0.401 0.000 1.031 428 I CA -0.402 61.077 61.300 0.298 0.000 1.180 428 I CB 0.987 39.096 38.000 0.181 0.000 1.336 428 I HN 0.426 nan 8.210 nan 0.000 0.467 429 F N 9.469 129.577 119.950 0.264 0.000 2.427 429 F HA 0.536 5.067 4.527 0.007 0.000 0.346 429 F C -2.154 173.564 175.800 -0.137 0.000 1.120 429 F CA -2.627 55.434 58.000 0.101 0.000 1.033 429 F CB 1.650 40.662 39.000 0.021 0.000 1.126 429 F HN 0.224 nan 8.300 nan 0.000 0.462 430 P HA 0.069 nan 4.420 nan 0.000 0.273 430 P C -0.314 176.548 177.300 -0.730 0.000 1.428 430 P CA 0.171 62.501 63.100 -1.283 0.000 0.995 430 P CB 1.131 32.240 31.700 -0.984 0.000 1.286 431 S N 3.068 118.518 115.700 -0.417 0.000 2.602 431 S HA 0.386 4.861 4.470 0.007 0.000 0.257 431 S C 0.107 174.534 174.600 -0.288 0.000 1.250 431 S CA 0.144 58.233 58.200 -0.186 0.000 0.986 431 S CB 0.219 63.371 63.200 -0.081 0.000 1.040 431 S HN 0.481 nan 8.310 nan 0.000 0.562 432 T N -0.619 113.794 114.554 -0.235 0.000 2.909 432 T HA 0.427 4.782 4.350 0.007 0.000 0.299 432 T C 0.959 175.527 174.700 -0.221 0.000 1.073 432 T CA -0.016 61.953 62.100 -0.218 0.000 0.999 432 T CB 1.237 70.023 68.868 -0.138 0.000 1.098 432 T HN 0.725 nan 8.240 nan 0.000 0.477 433 S N 2.226 117.762 115.700 -0.275 0.000 2.474 433 S HA -0.032 4.442 4.470 0.007 0.000 0.235 433 S C 1.341 175.915 174.600 -0.043 0.000 0.997 433 S CA 0.781 58.814 58.200 -0.278 0.000 0.949 433 S CB -0.401 62.185 63.200 -1.023 0.000 0.766 433 S HN 0.812 nan 8.310 nan 0.000 0.517 434 E N 1.212 121.383 120.200 -0.048 0.000 2.333 434 E HA -0.081 4.274 4.350 0.007 0.000 0.198 434 E C 2.160 178.729 176.600 -0.052 0.000 1.007 434 E CA 1.130 57.557 56.400 0.045 0.000 0.845 434 E CB -0.409 29.382 29.700 0.152 0.000 0.766 434 E HN 0.731 nan 8.360 nan 0.000 0.507 435 V N -1.402 118.364 119.914 -0.247 0.000 2.594 435 V HA -0.267 3.857 4.120 0.007 0.000 0.253 435 V C 1.795 177.638 176.094 -0.418 0.000 1.069 435 V CA 1.436 63.516 62.300 -0.368 0.000 1.082 435 V CB -1.028 30.502 31.823 -0.488 0.000 0.680 435 V HN 0.147 nan 8.190 nan 0.000 0.469 436 Y N 2.358 122.515 120.300 -0.238 0.000 2.373 436 Y HA 0.379 4.933 4.550 0.007 0.000 0.293 436 Y C 2.283 177.938 175.900 -0.409 0.000 1.129 436 Y CA 0.805 58.622 58.100 -0.472 0.000 1.226 436 Y CB -1.059 36.751 38.460 -1.083 0.000 1.000 436 Y HN 0.544 nan 8.280 nan 0.000 0.549 437 G N 0.855 109.615 108.800 -0.066 0.000 2.622 437 G HA2 -0.391 3.574 3.960 0.007 0.000 0.307 437 G HA3 -0.391 3.574 3.960 0.007 0.000 0.307 437 G C 0.678 175.599 174.900 0.035 0.000 1.226 437 G CA 0.614 45.745 45.100 0.052 0.000 0.997 437 G HN 0.246 nan 8.290 nan 0.000 0.551 438 M N 0.749 120.317 119.600 -0.052 0.000 2.719 438 M HA 0.238 4.722 4.480 0.007 0.000 0.247 438 M C 1.255 177.548 176.300 -0.012 0.000 1.287 438 M CA -0.357 54.949 55.300 0.010 0.000 1.004 438 M CB -0.057 32.550 32.600 0.011 0.000 1.514 438 M HN 0.562 nan 8.290 nan 0.000 0.462 439 C N 2.021 121.273 119.300 -0.079 0.000 2.465 439 C HA -0.030 4.434 4.460 0.007 0.000 0.402 439 C C 1.992 177.137 174.990 0.259 0.000 1.448 439 C CA 0.707 59.719 59.018 -0.011 0.000 1.589 439 C CB -0.024 27.542 27.740 -0.289 0.000 2.535 439 C HN 0.764 nan 8.230 nan 0.000 0.600 440 S N 2.884 118.726 115.700 0.238 0.000 2.558 440 S HA 0.065 4.539 4.470 0.007 0.000 0.217 440 S C 0.195 174.990 174.600 0.325 0.000 0.975 440 S CA -0.053 58.335 58.200 0.313 0.000 0.912 440 S CB -0.295 63.009 63.200 0.175 0.000 0.776 440 S HN 0.884 nan 8.310 nan 0.000 0.526 441 D N 2.419 123.021 120.400 0.336 0.000 2.423 441 D HA 0.141 4.785 4.640 0.007 0.000 0.238 441 D C 0.835 177.254 176.300 0.199 0.000 1.142 441 D CA 0.150 54.303 54.000 0.256 0.000 0.884 441 D CB 0.776 41.744 40.800 0.279 0.000 1.199 441 D HN 0.283 nan 8.370 nan 0.000 0.438 442 K N 0.740 121.131 120.400 -0.015 0.000 2.155 442 K HA -0.084 4.241 4.320 0.007 0.000 0.203 442 K C 0.031 176.283 176.600 -0.579 0.000 1.052 442 K CA 0.886 56.965 56.287 -0.346 0.000 0.948 442 K CB 0.106 32.438 32.500 -0.281 0.000 0.728 442 K HN 0.424 nan 8.250 nan 0.000 0.448 443 Y N 0.122 120.371 120.300 -0.085 0.000 2.328 443 Y HA 0.234 4.789 4.550 0.009 0.000 0.333 443 Y C -0.439 175.467 175.900 0.010 0.000 0.958 443 Y CA -1.367 56.665 58.100 -0.114 0.000 1.167 443 Y CB 0.809 39.230 38.460 -0.065 0.000 1.151 443 Y HN -0.185 nan 8.280 nan 0.000 0.470 444 F N 2.973 122.851 119.950 -0.120 0.000 2.502 444 F HA 0.120 4.651 4.527 0.007 0.000 0.371 444 F C 0.487 176.093 175.800 -0.322 0.000 1.083 444 F CA -0.835 56.901 58.000 -0.439 0.000 1.174 444 F CB 0.252 38.656 39.000 -0.993 0.000 1.096 444 F HN 0.415 nan 8.300 nan 0.000 0.545 445 D N 3.135 123.574 120.400 0.065 0.000 2.344 445 D HA 0.192 4.837 4.640 0.007 0.000 0.239 445 D C 0.691 177.151 176.300 0.266 0.000 1.064 445 D CA -0.306 53.803 54.000 0.183 0.000 0.829 445 D CB 1.256 42.198 40.800 0.238 0.000 1.129 445 D HN 0.458 nan 8.370 nan 0.000 0.506 446 E N 1.614 121.983 120.200 0.282 0.000 2.153 446 E HA -0.123 4.232 4.350 0.007 0.000 0.194 446 E C 0.639 177.289 176.600 0.083 0.000 0.988 446 E CA 1.230 57.797 56.400 0.279 0.000 0.811 446 E CB 0.265 30.107 29.700 0.236 0.000 0.746 446 E HN 0.443 nan 8.360 nan 0.000 0.466 447 D N -1.356 119.019 120.400 -0.041 0.000 2.367 447 D HA 0.026 4.671 4.640 0.007 0.000 0.207 447 D C 1.030 176.966 176.300 -0.606 0.000 1.034 447 D CA 0.614 54.416 54.000 -0.329 0.000 0.861 447 D CB 0.314 40.850 40.800 -0.440 0.000 0.943 447 D HN 0.330 nan 8.370 nan 0.000 0.515 448 H N -1.139 117.981 119.070 0.084 0.000 3.436 448 H HA 0.234 4.795 4.556 0.007 0.000 0.244 448 H C 0.307 175.678 175.328 0.071 0.000 1.009 448 H CA -0.016 56.070 56.048 0.063 0.000 1.129 448 H CB 0.542 30.344 29.762 0.065 0.000 1.473 448 H HN -0.138 nan 8.280 nan 0.000 0.510 449 S N 2.883 118.705 115.700 0.203 0.000 2.531 449 S HA 0.076 4.550 4.470 0.007 0.000 0.279 449 S C 0.633 175.297 174.600 0.106 0.000 1.305 449 S CA -0.403 57.900 58.200 0.170 0.000 1.058 449 S CB 0.601 63.913 63.200 0.186 0.000 0.899 449 S HN 0.246 nan 8.310 nan 0.000 0.493 450 N N 2.100 120.835 118.700 0.059 0.000 2.482 450 N HA 0.230 4.974 4.740 0.007 0.000 0.260 450 N C -0.550 174.938 175.510 -0.037 0.000 1.236 450 N CA 0.018 53.067 53.050 -0.003 0.000 0.938 450 N CB 0.247 38.726 38.487 -0.013 0.000 1.128 450 N HN 0.465 nan 8.380 nan 0.000 0.448 451 L N 2.240 123.404 121.223 -0.097 0.000 2.282 451 L HA 0.539 4.884 4.340 0.007 0.000 0.288 451 L C 0.001 176.755 176.870 -0.194 0.000 1.033 451 L CA -0.477 54.266 54.840 -0.161 0.000 0.807 451 L CB 0.849 42.785 42.059 -0.205 0.000 1.209 451 L HN 0.273 nan 8.230 nan 0.000 0.423 452 I N 4.599 125.026 120.570 -0.239 0.000 2.410 452 I HA 0.466 4.641 4.170 0.007 0.000 0.286 452 I C -0.163 175.640 176.117 -0.524 0.000 1.009 452 I CA -0.802 60.324 61.300 -0.290 0.000 1.111 452 I CB 1.917 39.799 38.000 -0.195 0.000 1.262 452 I HN 0.373 nan 8.210 nan 0.000 0.443 453 V N 2.369 121.898 119.914 -0.643 0.000 3.113 453 V HA 0.923 5.047 4.120 0.007 0.000 0.316 453 V C 0.416 175.955 176.094 -0.926 0.000 1.125 453 V CA -0.549 61.020 62.300 -1.219 0.000 1.026 453 V CB 1.459 32.658 31.823 -1.040 0.000 1.080 453 V HN 0.703 nan 8.190 nan 0.000 0.444 454 G N 0.505 108.562 108.800 -1.237 0.000 2.621 454 G HA2 0.591 4.555 3.960 0.007 0.000 0.271 454 G HA3 0.591 4.555 3.960 0.007 0.000 0.271 454 G C -2.503 172.281 174.900 -0.194 0.000 1.236 454 G CA -1.142 43.731 45.100 -0.379 0.000 0.958 454 G HN 0.771 nan 8.290 nan 0.000 0.512 455 P HA 0.087 nan 4.420 nan 0.000 0.271 455 P C 1.228 178.543 177.300 0.026 0.000 1.238 455 P CA -0.574 62.515 63.100 -0.018 0.000 0.794 455 P CB 0.484 32.190 31.700 0.009 0.000 0.959 456 V N 0.296 120.212 119.914 0.003 0.000 2.490 456 V HA -0.234 3.891 4.120 0.007 0.000 0.250 456 V C 1.837 177.954 176.094 0.039 0.000 1.061 456 V CA 2.268 64.576 62.300 0.014 0.000 1.064 456 V CB -1.557 30.254 31.823 -0.021 0.000 0.670 456 V HN 0.681 nan 8.190 nan 0.000 0.461 457 N N 0.079 118.802 118.700 0.038 0.000 2.626 457 N HA -0.119 4.625 4.740 0.007 0.000 0.193 457 N C 0.408 175.961 175.510 0.072 0.000 1.213 457 N CA 0.601 53.676 53.050 0.043 0.000 0.914 457 N CB -0.253 38.251 38.487 0.028 0.000 0.994 457 N HN 0.273 nan 8.380 nan 0.000 0.447 458 K N 1.356 121.834 120.400 0.130 0.000 2.423 458 K HA 0.261 4.586 4.320 0.007 0.000 0.234 458 K C -1.951 174.750 176.600 0.167 0.000 1.051 458 K CA -1.878 54.511 56.287 0.170 0.000 1.021 458 K CB 1.847 34.544 32.500 0.328 0.000 1.474 458 K HN 0.088 nan 8.250 nan 0.000 0.474 459 P HA -0.130 nan 4.420 nan 0.000 0.233 459 P C 0.842 178.160 177.300 0.031 0.000 1.167 459 P CA 0.519 63.654 63.100 0.059 0.000 0.770 459 P CB 0.249 31.971 31.700 0.038 0.000 0.837 460 R N -0.800 119.655 120.500 -0.074 0.000 2.170 460 R HA -0.120 4.224 4.340 0.007 0.000 0.242 460 R C 1.483 177.653 176.300 -0.217 0.000 1.145 460 R CA 1.379 57.394 56.100 -0.142 0.000 0.984 460 R CB -1.739 28.354 30.300 -0.345 0.000 0.869 460 R HN 0.217 nan 8.270 nan 0.000 0.455 461 W N 0.600 121.914 121.300 0.024 0.000 3.077 461 W HA 0.236 4.900 4.660 0.007 0.000 0.245 461 W C 1.712 178.175 176.519 -0.094 0.000 1.316 461 W CA -0.541 56.780 57.345 -0.039 0.000 1.537 461 W CB -0.017 29.416 29.460 -0.045 0.000 1.131 461 W HN 0.065 nan 8.180 nan 0.000 0.695 462 I N 0.028 120.650 120.570 0.086 0.000 2.286 462 I HA -0.366 3.809 4.170 0.007 0.000 0.248 462 I C 2.490 178.583 176.117 -0.039 0.000 1.115 462 I CA 1.408 62.717 61.300 0.014 0.000 1.392 462 I CB -0.110 37.900 38.000 0.016 0.000 1.065 462 I HN 0.102 nan 8.210 nan 0.000 0.418 463 Y N 0.593 120.691 120.300 -0.335 0.000 2.163 463 Y HA -0.274 4.280 4.550 0.007 0.000 0.288 463 Y C 2.840 178.602 175.900 -0.231 0.000 1.136 463 Y CA 1.857 59.685 58.100 -0.454 0.000 1.147 463 Y CB -0.736 36.958 38.460 -1.277 0.000 0.987 463 Y HN 0.235 nan 8.280 nan 0.000 0.509 464 S N -0.694 114.855 115.700 -0.252 0.000 2.359 464 S HA -0.175 4.299 4.470 0.007 0.000 0.224 464 S C 1.978 176.458 174.600 -0.200 0.000 1.035 464 S CA 1.962 60.042 58.200 -0.200 0.000 1.018 464 S CB -0.922 62.369 63.200 0.150 0.000 0.876 464 S HN 0.294 nan 8.310 nan 0.000 0.448 465 V N 1.281 121.131 119.914 -0.106 0.000 2.488 465 V HA -0.034 4.091 4.120 0.007 0.000 0.246 465 V C 2.711 178.746 176.094 -0.098 0.000 1.046 465 V CA 1.769 64.005 62.300 -0.106 0.000 1.053 465 V CB -0.927 30.849 31.823 -0.079 0.000 0.679 465 V HN 0.483 nan 8.190 nan 0.000 0.458 466 S N -0.168 115.485 115.700 -0.078 0.000 2.370 466 S HA -0.183 4.291 4.470 0.007 0.000 0.226 466 S C 2.071 176.737 174.600 0.109 0.000 1.033 466 S CA 1.268 59.503 58.200 0.057 0.000 1.011 466 S CB -0.228 63.068 63.200 0.160 0.000 0.852 466 S HN 0.485 nan 8.310 nan 0.000 0.457 467 K N 1.240 121.562 120.400 -0.131 0.000 2.057 467 K HA -0.047 4.278 4.320 0.007 0.000 0.206 467 K C 2.295 178.830 176.600 -0.109 0.000 1.050 467 K CA 0.833 57.027 56.287 -0.155 0.000 0.935 467 K CB -0.514 31.741 32.500 -0.409 0.000 0.715 467 K HN 0.467 nan 8.250 nan 0.000 0.439 468 Q N 0.787 120.499 119.800 -0.146 0.000 2.084 468 Q HA -0.155 4.189 4.340 0.007 0.000 0.202 468 Q C 2.134 178.086 176.000 -0.081 0.000 0.978 468 Q CA 1.111 56.828 55.803 -0.143 0.000 0.844 468 Q CB -0.040 28.595 28.738 -0.173 0.000 0.898 468 Q HN 0.135 nan 8.270 nan 0.000 0.426 469 L N 0.555 121.773 121.223 -0.008 0.000 2.046 469 L HA -0.157 4.188 4.340 0.007 0.000 0.208 469 L C 2.138 179.078 176.870 0.116 0.000 1.077 469 L CA 1.238 56.118 54.840 0.068 0.000 0.747 469 L CB -0.679 41.443 42.059 0.106 0.000 0.896 469 L HN 0.275 nan 8.230 nan 0.000 0.432 470 L N -0.230 121.069 121.223 0.127 0.000 2.042 470 L HA -0.247 4.098 4.340 0.007 0.000 0.210 470 L C 2.182 178.907 176.870 -0.241 0.000 1.076 470 L CA 1.823 56.572 54.840 -0.152 0.000 0.749 470 L CB -1.079 40.828 42.059 -0.254 0.000 0.893 470 L HN 0.351 nan 8.230 nan 0.000 0.432 471 D N -0.767 119.532 120.400 -0.168 0.000 2.116 471 D HA -0.203 4.441 4.640 0.007 0.000 0.193 471 D C 2.299 178.524 176.300 -0.126 0.000 0.998 471 D CA 1.276 55.182 54.000 -0.156 0.000 0.836 471 D CB -0.172 40.565 40.800 -0.105 0.000 0.951 471 D HN 0.355 nan 8.370 nan 0.000 0.449 472 R N 0.378 120.818 120.500 -0.100 0.000 2.096 472 R HA -0.058 4.287 4.340 0.007 0.000 0.235 472 R C 2.418 178.692 176.300 -0.044 0.000 1.127 472 R CA 0.623 56.683 56.100 -0.066 0.000 0.968 472 R CB -0.403 29.847 30.300 -0.084 0.000 0.861 472 R HN 0.125 nan 8.270 nan 0.000 0.440 473 V N 1.485 121.344 119.914 -0.091 0.000 2.358 473 V HA -0.213 3.911 4.120 0.007 0.000 0.246 473 V C 2.285 178.300 176.094 -0.132 0.000 1.047 473 V CA 1.604 63.828 62.300 -0.127 0.000 1.035 473 V CB -0.378 31.381 31.823 -0.108 0.000 0.658 473 V HN 0.247 nan 8.190 nan 0.000 0.452 474 I N -0.792 119.647 120.570 -0.217 0.000 2.208 474 I HA -0.314 3.861 4.170 0.007 0.000 0.245 474 I C 2.419 178.244 176.117 -0.488 0.000 1.097 474 I CA 2.075 63.154 61.300 -0.368 0.000 1.363 474 I CB -0.416 37.231 38.000 -0.588 0.000 1.051 474 I HN 0.513 nan 8.210 nan 0.000 0.413 475 W N 2.034 123.006 121.300 -0.546 0.000 2.335 475 W HA -0.269 4.396 4.660 0.008 0.000 0.311 475 W C 2.580 179.018 176.519 -0.135 0.000 1.213 475 W CA 2.061 59.201 57.345 -0.342 0.000 1.274 475 W CB -0.158 29.208 29.460 -0.157 0.000 1.148 475 W HN 0.171 nan 8.180 nan 0.000 0.498 476 A N -0.445 122.402 122.820 0.044 0.000 1.902 476 A HA -0.245 4.080 4.320 0.007 0.000 0.217 476 A C 1.751 179.252 177.584 -0.138 0.000 1.181 476 A CA 1.601 53.602 52.037 -0.059 0.000 0.623 476 A CB -1.542 17.372 19.000 -0.143 0.000 0.818 476 A HN 0.391 nan 8.150 nan 0.000 0.443 477 Y N 0.295 120.529 120.300 -0.109 0.000 2.224 477 Y HA -0.068 4.487 4.550 0.007 0.000 0.289 477 Y C 2.740 178.595 175.900 -0.075 0.000 1.146 477 Y CA 0.744 58.783 58.100 -0.101 0.000 1.182 477 Y CB -0.955 37.427 38.460 -0.130 0.000 0.983 477 Y HN 0.317 nan 8.280 nan 0.000 0.524 478 G N -0.542 108.300 108.800 0.070 0.000 2.421 478 G HA2 -0.233 3.731 3.960 0.007 0.000 0.216 478 G HA3 -0.233 3.731 3.960 0.007 0.000 0.216 478 G C 1.560 176.442 174.900 -0.030 0.000 1.171 478 G CA 0.982 46.151 45.100 0.115 0.000 0.775 478 G HN 0.390 nan 8.290 nan 0.000 0.543 479 E N -0.116 120.010 120.200 -0.124 0.000 2.072 479 E HA -0.065 4.289 4.350 0.007 0.000 0.191 479 E C 2.310 178.882 176.600 -0.045 0.000 0.985 479 E CA 0.827 57.159 56.400 -0.113 0.000 0.801 479 E CB 0.104 29.750 29.700 -0.090 0.000 0.750 479 E HN 0.172 nan 8.360 nan 0.000 0.452 480 K N -0.103 120.281 120.400 -0.026 0.000 2.348 480 K HA 0.079 4.403 4.320 0.007 0.000 0.194 480 K C 0.910 177.521 176.600 0.018 0.000 1.052 480 K CA 0.493 56.773 56.287 -0.013 0.000 1.004 480 K CB 0.719 33.197 32.500 -0.038 0.000 0.873 480 K HN -0.058 nan 8.250 nan 0.000 0.523 481 E N -0.534 119.699 120.200 0.055 0.000 2.714 481 E HA 0.175 4.529 4.350 0.007 0.000 0.219 481 E C 0.203 176.829 176.600 0.043 0.000 0.979 481 E CA 0.263 56.709 56.400 0.077 0.000 1.092 481 E CB 0.848 30.667 29.700 0.199 0.000 1.049 481 E HN 0.304 nan 8.360 nan 0.000 0.487 482 G N 1.494 110.310 108.800 0.026 0.000 2.203 482 G HA2 -0.325 3.639 3.960 0.007 0.000 0.263 482 G HA3 -0.325 3.639 3.960 0.007 0.000 0.263 482 G C 0.091 175.005 174.900 0.022 0.000 1.012 482 G CA 0.573 45.678 45.100 0.008 0.000 0.749 482 G HN 0.290 nan 8.290 nan 0.000 0.512 483 L N 0.339 121.599 121.223 0.062 0.000 2.513 483 L HA 0.389 4.733 4.340 0.007 0.000 0.272 483 L C 0.730 177.680 176.870 0.132 0.000 1.187 483 L CA 0.306 55.197 54.840 0.084 0.000 0.895 483 L CB 0.826 42.943 42.059 0.097 0.000 1.147 483 L HN 0.381 nan 8.230 nan 0.000 0.483 484 Q N 5.349 125.195 119.800 0.076 0.000 2.314 484 Q HA 0.410 4.754 4.340 0.007 0.000 0.257 484 Q C -1.440 174.634 176.000 0.123 0.000 0.975 484 Q CA -0.461 55.358 55.803 0.026 0.000 0.933 484 Q CB 0.458 29.186 28.738 -0.016 0.000 1.195 484 Q HN 0.615 nan 8.270 nan 0.000 0.426 485 F N 0.203 120.142 119.950 -0.018 0.000 2.613 485 F HA 0.735 5.267 4.527 0.007 0.000 0.314 485 F C -1.309 174.521 175.800 0.049 0.000 1.075 485 F CA -0.840 57.175 58.000 0.025 0.000 0.945 485 F CB 1.808 40.823 39.000 0.024 0.000 1.310 485 F HN 0.148 nan 8.300 nan 0.000 0.467 486 T N 3.615 118.317 114.554 0.247 0.000 2.886 486 T HA 0.565 4.920 4.350 0.007 0.000 0.292 486 T C -0.793 174.180 174.700 0.456 0.000 1.012 486 T CA -0.601 61.643 62.100 0.240 0.000 0.982 486 T CB 1.592 70.536 68.868 0.126 0.000 1.018 486 T HN 0.617 nan 8.240 nan 0.000 0.451 487 L N 4.076 125.589 121.223 0.483 0.000 2.309 487 L HA 0.714 5.058 4.340 0.007 0.000 0.282 487 L C -0.560 176.543 176.870 0.388 0.000 1.036 487 L CA -1.006 54.083 54.840 0.415 0.000 0.806 487 L CB 0.835 43.105 42.059 0.352 0.000 1.220 487 L HN 0.709 nan 8.230 nan 0.000 0.429 488 F N 0.825 120.863 119.950 0.146 0.000 2.563 488 F HA 0.737 5.269 4.527 0.008 0.000 0.316 488 F C -0.584 175.259 175.800 0.072 0.000 1.076 488 F CA -1.139 56.926 58.000 0.109 0.000 0.921 488 F CB 1.428 40.481 39.000 0.087 0.000 1.209 488 F HN 0.263 nan 8.300 nan 0.000 0.462 489 R N 3.014 123.619 120.500 0.175 0.000 2.358 489 R HA 0.397 4.742 4.340 0.007 0.000 0.309 489 R C -2.885 173.545 176.300 0.218 0.000 1.026 489 R CA -1.946 54.196 56.100 0.069 0.000 0.909 489 R CB 1.535 31.970 30.300 0.224 0.000 1.153 489 R HN 0.400 nan 8.270 nan 0.000 0.515 490 P HA 0.093 nan 4.420 nan 0.000 0.280 490 P C -0.858 176.410 177.300 -0.054 0.000 1.244 490 P CA -0.074 62.888 63.100 -0.231 0.000 0.784 490 P CB 0.582 31.538 31.700 -1.240 0.000 0.913 491 F N 2.468 122.499 119.950 0.136 0.000 2.325 491 F HA 0.255 4.786 4.527 0.007 0.000 0.369 491 F C 0.896 176.824 175.800 0.214 0.000 1.095 491 F CA -0.628 57.460 58.000 0.147 0.000 1.082 491 F CB 0.285 39.385 39.000 0.167 0.000 1.289 491 F HN 0.259 nan 8.300 nan 0.000 0.462 492 N N 2.157 120.975 118.700 0.198 0.000 2.686 492 N HA -0.224 4.521 4.740 0.007 0.000 0.261 492 N C -0.995 174.821 175.510 0.510 0.000 1.001 492 N CA 0.516 53.715 53.050 0.248 0.000 0.764 492 N CB -0.482 38.036 38.487 0.051 0.000 0.898 492 N HN 0.449 nan 8.380 nan 0.000 0.544 493 W N 1.030 122.493 121.300 0.270 0.000 2.193 493 W HA 0.271 4.935 4.660 0.007 0.000 0.338 493 W C 1.403 178.116 176.519 0.324 0.000 1.310 493 W CA -0.345 57.206 57.345 0.343 0.000 1.243 493 W CB -0.093 29.628 29.460 0.435 0.000 1.165 493 W HN 0.249 nan 8.180 nan 0.000 0.566 494 M N 2.189 122.116 119.600 0.545 0.000 2.471 494 M HA 0.877 5.361 4.480 0.007 0.000 0.284 494 M C -0.280 176.226 176.300 0.342 0.000 1.203 494 M CA -0.577 54.916 55.300 0.323 0.000 0.915 494 M CB 2.257 34.988 32.600 0.218 0.000 1.734 494 M HN 0.558 nan 8.290 nan 0.000 0.485 495 G N 0.818 109.797 108.800 0.298 0.000 2.336 495 G HA2 0.493 4.457 3.960 0.007 0.000 0.286 495 G HA3 0.493 4.457 3.960 0.007 0.000 0.286 495 G C -3.652 171.412 174.900 0.273 0.000 1.269 495 G CA -0.828 44.419 45.100 0.246 0.000 0.873 495 G HN 0.538 nan 8.290 nan 0.000 0.494 496 P HA 0.358 nan 4.420 nan 0.000 0.268 496 P C -0.083 177.265 177.300 0.081 0.000 1.208 496 P CA 0.325 63.248 63.100 -0.295 0.000 0.777 496 P CB 0.206 31.368 31.700 -0.896 0.000 0.875 497 R N -0.502 119.984 120.500 -0.023 0.000 3.423 497 R HA -0.166 4.178 4.340 0.007 0.000 0.271 497 R C -0.299 176.230 176.300 0.382 0.000 1.093 497 R CA -0.066 56.177 56.100 0.238 0.000 0.730 497 R CB -2.564 27.796 30.300 0.100 0.000 1.190 497 R HN 0.445 nan 8.270 nan 0.000 0.437 498 L N 1.325 122.682 121.223 0.224 0.000 2.543 498 L HA -0.017 4.328 4.340 0.007 0.000 0.285 498 L C 1.127 178.039 176.870 0.070 0.000 1.236 498 L CA 0.381 55.195 54.840 -0.044 0.000 0.871 498 L CB 0.203 42.280 42.059 0.030 0.000 1.121 498 L HN 0.109 nan 8.230 nan 0.000 0.501 499 D N 2.153 122.568 120.400 0.025 0.000 2.400 499 D HA 0.009 4.654 4.640 0.007 0.000 0.238 499 D C 0.145 176.489 176.300 0.074 0.000 1.157 499 D CA 0.012 54.068 54.000 0.093 0.000 0.889 499 D CB 0.407 41.263 40.800 0.094 0.000 1.199 499 D HN 0.404 nan 8.370 nan 0.000 0.436 500 N N 1.040 119.788 118.700 0.080 0.000 2.416 500 N HA -0.067 4.678 4.740 0.007 0.000 0.246 500 N C 1.199 176.736 175.510 0.045 0.000 1.260 500 N CA -0.397 52.696 53.050 0.071 0.000 0.897 500 N CB 0.739 39.262 38.487 0.060 0.000 1.110 500 N HN 0.268 nan 8.380 nan 0.000 0.439 501 L N 1.956 123.199 121.223 0.035 0.000 2.127 501 L HA -0.131 4.214 4.340 0.007 0.000 0.211 501 L C 1.045 177.909 176.870 -0.011 0.000 1.089 501 L CA 1.701 56.542 54.840 0.001 0.000 0.757 501 L CB -0.416 41.638 42.059 -0.008 0.000 0.899 501 L HN 0.499 nan 8.230 nan 0.000 0.434 502 N N -0.539 118.163 118.700 0.003 0.000 2.273 502 N HA 0.250 4.994 4.740 0.007 0.000 0.231 502 N C -0.032 175.490 175.510 0.019 0.000 1.134 502 N CA 0.337 53.386 53.050 -0.001 0.000 0.856 502 N CB 0.207 38.694 38.487 0.000 0.000 1.068 502 N HN 0.170 nan 8.380 nan 0.000 0.510 503 A N 0.306 123.144 122.820 0.031 0.000 2.328 503 A HA 0.617 4.942 4.320 0.007 0.000 0.284 503 A C 0.745 178.357 177.584 0.046 0.000 1.160 503 A CA -0.547 51.520 52.037 0.049 0.000 0.818 503 A CB 0.401 19.442 19.000 0.069 0.000 1.087 503 A HN 0.225 nan 8.150 nan 0.000 0.504 504 A N 3.920 126.772 122.820 0.053 0.000 3.074 504 A HA 0.406 4.730 4.320 0.007 0.000 0.251 504 A C 0.340 177.962 177.584 0.064 0.000 1.695 504 A CA -0.162 51.908 52.037 0.054 0.000 1.343 504 A CB -0.507 18.529 19.000 0.059 0.000 1.078 504 A HN 0.564 nan 8.150 nan 0.000 0.644 505 R N 0.158 120.698 120.500 0.067 0.000 2.575 505 R HA 0.483 4.828 4.340 0.007 0.000 0.293 505 R C -0.918 175.426 176.300 0.073 0.000 0.983 505 R CA -0.651 55.498 56.100 0.082 0.000 0.887 505 R CB 1.244 31.615 30.300 0.119 0.000 1.184 505 R HN 0.395 nan 8.270 nan 0.000 0.445 506 I N 0.925 121.526 120.570 0.052 0.000 2.575 506 I HA 0.307 4.481 4.170 0.007 0.000 0.285 506 I C 1.303 177.474 176.117 0.091 0.000 1.085 506 I CA 0.937 62.249 61.300 0.019 0.000 1.403 506 I CB 1.140 39.095 38.000 -0.076 0.000 1.409 506 I HN 0.945 nan 8.210 nan 0.000 0.557 507 G N 3.396 112.245 108.800 0.082 0.000 3.675 507 G HA2 -0.162 3.803 3.960 0.007 0.000 0.206 507 G HA3 -0.162 3.803 3.960 0.007 0.000 0.206 507 G C -0.036 175.045 174.900 0.303 0.000 1.086 507 G CA -0.055 45.153 45.100 0.179 0.000 0.894 507 G HN 0.618 nan 8.290 nan 0.000 0.412 508 S N 0.936 116.739 115.700 0.172 0.000 2.537 508 S HA 0.611 5.086 4.470 0.007 0.000 0.275 508 S C 0.403 174.967 174.600 -0.061 0.000 1.272 508 S CA 0.514 58.603 58.200 -0.185 0.000 1.050 508 S CB 1.858 64.634 63.200 -0.707 0.000 0.961 508 S HN 1.171 nan 8.310 nan 0.000 0.496 509 S N 1.520 117.223 115.700 0.006 0.000 2.670 509 S HA 0.034 4.508 4.470 0.007 0.000 0.308 509 S C 1.193 175.803 174.600 0.015 0.000 1.232 509 S CA -0.483 57.757 58.200 0.067 0.000 1.126 509 S CB -0.039 63.277 63.200 0.193 0.000 0.897 509 S HN 0.640 nan 8.310 nan 0.000 0.508 510 R N 4.298 124.801 120.500 0.004 0.000 2.115 510 R HA 0.122 4.466 4.340 0.007 0.000 0.226 510 R C 2.430 178.727 176.300 -0.006 0.000 1.100 510 R CA 1.558 57.644 56.100 -0.023 0.000 0.980 510 R CB -1.409 28.860 30.300 -0.051 0.000 0.875 510 R HN 0.728 nan 8.270 nan 0.000 0.445 511 A N 1.643 124.492 122.820 0.048 0.000 1.877 511 A HA -0.120 4.205 4.320 0.007 0.000 0.216 511 A C 1.963 179.571 177.584 0.039 0.000 1.186 511 A CA 1.602 53.685 52.037 0.075 0.000 0.620 511 A CB -0.627 18.483 19.000 0.184 0.000 0.822 511 A HN 0.340 nan 8.150 nan 0.000 0.443 512 I N -0.774 119.831 120.570 0.058 0.000 2.439 512 I HA -0.106 4.068 4.170 0.007 0.000 0.251 512 I C 1.772 177.811 176.117 -0.130 0.000 1.139 512 I CA 2.485 63.753 61.300 -0.054 0.000 1.438 512 I CB -1.874 36.089 38.000 -0.062 0.000 1.085 512 I HN 0.219 nan 8.210 nan 0.000 0.427 513 T N 1.616 116.110 114.554 -0.101 0.000 2.746 513 T HA -0.212 4.142 4.350 0.007 0.000 0.267 513 T C 1.770 176.359 174.700 -0.184 0.000 1.039 513 T CA 2.106 64.120 62.100 -0.144 0.000 1.142 513 T CB -0.252 68.583 68.868 -0.055 0.000 0.866 513 T HN 0.390 nan 8.240 nan 0.000 0.444 514 Q N 1.038 120.766 119.800 -0.121 0.000 2.020 514 Q HA 0.029 4.373 4.340 0.007 0.000 0.202 514 Q C 2.169 178.077 176.000 -0.154 0.000 0.982 514 Q CA 1.456 57.191 55.803 -0.113 0.000 0.838 514 Q CB -0.736 27.960 28.738 -0.069 0.000 0.899 514 Q HN 0.493 nan 8.270 nan 0.000 0.423 515 L N -0.250 120.883 121.223 -0.151 0.000 2.042 515 L HA -0.186 4.159 4.340 0.007 0.000 0.210 515 L C 2.445 179.130 176.870 -0.308 0.000 1.076 515 L CA 1.297 56.030 54.840 -0.178 0.000 0.749 515 L CB -0.624 41.353 42.059 -0.137 0.000 0.893 515 L HN 0.292 nan 8.230 nan 0.000 0.432 516 I N -0.660 119.667 120.570 -0.406 0.000 2.286 516 I HA -0.297 3.878 4.170 0.007 0.000 0.248 516 I C 2.456 178.179 176.117 -0.656 0.000 1.115 516 I CA 0.805 61.730 61.300 -0.625 0.000 1.392 516 I CB -0.168 37.336 38.000 -0.827 0.000 1.065 516 I HN 0.214 nan 8.210 nan 0.000 0.418 517 L N 0.907 121.827 121.223 -0.505 0.000 2.046 517 L HA -0.216 4.128 4.340 0.007 0.000 0.208 517 L C 2.252 178.988 176.870 -0.223 0.000 1.077 517 L CA 1.755 56.408 54.840 -0.311 0.000 0.747 517 L CB -1.460 40.499 42.059 -0.167 0.000 0.896 517 L HN 0.294 nan 8.230 nan 0.000 0.432 518 N N -0.320 118.255 118.700 -0.210 0.000 2.094 518 N HA -0.199 4.546 4.740 0.007 0.000 0.191 518 N C 1.927 177.328 175.510 -0.182 0.000 1.023 518 N CA 1.401 54.360 53.050 -0.151 0.000 0.857 518 N CB -0.368 38.051 38.487 -0.114 0.000 1.013 518 N HN 0.338 nan 8.380 nan 0.000 0.426 519 L N 0.210 121.211 121.223 -0.371 0.000 2.072 519 L HA -0.060 4.285 4.340 0.007 0.000 0.205 519 L C 2.353 178.966 176.870 -0.428 0.000 1.079 519 L CA 0.553 55.041 54.840 -0.586 0.000 0.752 519 L CB -0.481 40.776 42.059 -1.338 0.000 0.906 519 L HN -0.057 nan 8.230 nan 0.000 0.436 520 V N 0.095 119.747 119.914 -0.437 0.000 2.343 520 V HA -0.269 3.856 4.120 0.007 0.000 0.247 520 V C 2.213 178.388 176.094 0.136 0.000 1.051 520 V CA 1.893 64.062 62.300 -0.219 0.000 1.036 520 V CB -0.363 31.330 31.823 -0.216 0.000 0.654 520 V HN 0.467 nan 8.190 nan 0.000 0.451 521 E N -0.480 119.744 120.200 0.040 0.000 2.442 521 E HA 0.173 4.527 4.350 0.007 0.000 0.195 521 E C 1.500 178.148 176.600 0.079 0.000 1.030 521 E CA 0.520 56.967 56.400 0.078 0.000 0.869 521 E CB 0.102 29.818 29.700 0.027 0.000 0.857 521 E HN 0.636 nan 8.360 nan 0.000 0.505 522 G N 2.365 111.210 108.800 0.075 0.000 2.246 522 G HA2 -0.309 3.655 3.960 0.007 0.000 0.273 522 G HA3 -0.309 3.655 3.960 0.007 0.000 0.273 522 G C 0.216 175.117 174.900 0.002 0.000 1.055 522 G CA 0.527 45.668 45.100 0.069 0.000 0.851 522 G HN 0.362 nan 8.290 nan 0.000 0.500 523 S N -0.700 114.985 115.700 -0.026 0.000 2.713 523 S HA 0.877 5.352 4.470 0.007 0.000 0.283 523 S C -2.206 172.336 174.600 -0.097 0.000 1.161 523 S CA -1.467 56.698 58.200 -0.058 0.000 0.999 523 S CB 2.839 66.011 63.200 -0.047 0.000 1.039 523 S HN 0.130 nan 8.310 nan 0.000 0.548 524 P HA 0.426 nan 4.420 nan 0.000 0.276 524 P C -0.930 176.315 177.300 -0.093 0.000 1.244 524 P CA -0.645 62.346 63.100 -0.182 0.000 0.801 524 P CB 0.265 31.864 31.700 -0.168 0.000 1.006 525 I N 1.778 122.303 120.570 -0.075 0.000 2.301 525 I HA 0.152 4.326 4.170 0.007 0.000 0.292 525 I C 0.742 176.928 176.117 0.115 0.000 1.046 525 I CA -0.373 60.955 61.300 0.046 0.000 1.282 525 I CB 0.145 38.223 38.000 0.131 0.000 1.409 525 I HN 0.081 nan 8.210 nan 0.000 0.484 526 K N 7.521 127.963 120.400 0.070 0.000 2.378 526 K HA 0.287 4.611 4.320 0.007 0.000 0.288 526 K C -0.656 176.001 176.600 0.096 0.000 1.057 526 K CA -0.019 56.308 56.287 0.066 0.000 0.971 526 K CB 0.486 32.999 32.500 0.022 0.000 0.975 526 K HN 0.533 nan 8.250 nan 0.000 0.475 527 L N 5.699 126.986 121.223 0.108 0.000 2.353 527 L HA 0.228 4.573 4.340 0.007 0.000 0.269 527 L C 0.066 176.966 176.870 0.048 0.000 1.085 527 L CA -0.991 53.899 54.840 0.082 0.000 0.938 527 L CB 0.161 42.269 42.059 0.081 0.000 1.312 527 L HN 0.551 nan 8.230 nan 0.000 0.429 528 I N 4.233 124.825 120.570 0.037 0.000 2.680 528 I HA -0.035 4.140 4.170 0.007 0.000 0.286 528 I C 0.541 176.672 176.117 0.024 0.000 1.144 528 I CA 0.546 61.860 61.300 0.023 0.000 1.370 528 I CB -0.605 37.402 38.000 0.012 0.000 1.420 528 I HN 0.598 nan 8.210 nan 0.000 0.540 529 D N 5.340 125.753 120.400 0.022 0.000 2.945 529 D HA -0.204 4.440 4.640 0.007 0.000 0.225 529 D C 0.987 177.299 176.300 0.020 0.000 1.158 529 D CA 1.246 55.259 54.000 0.021 0.000 0.805 529 D CB -1.482 39.332 40.800 0.023 0.000 1.098 529 D HN 1.260 nan 8.370 nan 0.000 0.426 530 G N -1.156 107.656 108.800 0.020 0.000 2.195 530 G HA2 -0.001 3.963 3.960 0.007 0.000 0.224 530 G HA3 -0.001 3.963 3.960 0.007 0.000 0.224 530 G C 0.976 175.878 174.900 0.004 0.000 0.990 530 G CA 0.739 45.845 45.100 0.010 0.000 0.639 530 G HN 1.526 nan 8.290 nan 0.000 0.514 531 G N -0.182 108.629 108.800 0.020 0.000 2.272 531 G HA2 -0.218 3.747 3.960 0.007 0.000 0.280 531 G HA3 -0.218 3.747 3.960 0.007 0.000 0.280 531 G C 0.833 175.746 174.900 0.022 0.000 1.067 531 G CA 1.222 46.338 45.100 0.026 0.000 0.902 531 G HN 0.812 nan 8.290 nan 0.000 0.500 532 K N -0.105 120.310 120.400 0.025 0.000 2.426 532 K HA 0.037 4.361 4.320 0.007 0.000 0.193 532 K C 1.556 178.184 176.600 0.046 0.000 1.028 532 K CA 0.493 56.796 56.287 0.027 0.000 1.047 532 K CB 0.166 32.679 32.500 0.023 0.000 0.821 532 K HN 0.832 nan 8.250 nan 0.000 0.513 533 Q N 1.917 121.751 119.800 0.055 0.000 2.313 533 Q HA 0.119 4.464 4.340 0.007 0.000 0.266 533 Q C -0.655 175.393 176.000 0.080 0.000 0.989 533 Q CA 0.364 56.208 55.803 0.068 0.000 0.890 533 Q CB 0.579 29.355 28.738 0.064 0.000 1.200 533 Q HN -0.081 nan 8.270 nan 0.000 0.396 534 K N 2.940 123.388 120.400 0.081 0.000 2.159 534 K HA 0.553 4.877 4.320 0.007 0.000 0.266 534 K C -0.158 176.474 176.600 0.053 0.000 0.975 534 K CA -0.849 55.486 56.287 0.080 0.000 0.865 534 K CB 1.298 33.832 32.500 0.056 0.000 1.087 534 K HN 0.445 nan 8.250 nan 0.000 0.446 535 R N 0.878 121.406 120.500 0.047 0.000 2.808 535 R HA 0.456 4.800 4.340 0.007 0.000 0.272 535 R C -0.947 175.198 176.300 -0.257 0.000 0.995 535 R CA -0.702 55.317 56.100 -0.134 0.000 0.917 535 R CB 1.554 31.690 30.300 -0.272 0.000 1.217 535 R HN 0.665 nan 8.270 nan 0.000 0.471 536 C N 1.375 120.458 119.300 -0.362 0.000 2.376 536 C HA 0.737 5.201 4.460 0.007 0.000 0.335 536 C C -0.721 173.982 174.990 -0.479 0.000 1.229 536 C CA -0.512 58.369 59.018 -0.228 0.000 1.867 536 C CB 0.066 27.792 27.740 -0.023 0.000 2.319 536 C HN 0.596 nan 8.230 nan 0.000 0.515 537 F N 0.831 120.897 119.950 0.193 0.000 2.556 537 F HA 0.571 5.102 4.527 0.006 0.000 0.314 537 F C 0.366 176.296 175.800 0.216 0.000 1.106 537 F CA -0.381 57.745 58.000 0.209 0.000 0.911 537 F CB 1.921 41.006 39.000 0.142 0.000 1.190 537 F HN 0.373 nan 8.300 nan 0.000 0.448 538 T N 1.601 116.410 114.554 0.425 0.000 2.879 538 T HA 0.151 4.506 4.350 0.007 0.000 0.290 538 T C -1.106 173.726 174.700 0.219 0.000 0.993 538 T CA -0.776 61.513 62.100 0.316 0.000 0.975 538 T CB 1.567 70.678 68.868 0.405 0.000 0.981 538 T HN 0.509 nan 8.240 nan 0.000 0.439 539 D N 1.941 122.415 120.400 0.124 0.000 2.424 539 D HA 0.033 4.678 4.640 0.007 0.000 0.244 539 D C 1.092 177.342 176.300 -0.083 0.000 1.134 539 D CA -0.348 53.687 54.000 0.058 0.000 0.881 539 D CB 0.957 41.780 40.800 0.039 0.000 1.191 539 D HN 0.368 nan 8.370 nan 0.000 0.445 540 I N 4.716 125.227 120.570 -0.099 0.000 2.454 540 I HA -0.217 3.958 4.170 0.007 0.000 0.254 540 I C 2.248 178.134 176.117 -0.386 0.000 1.156 540 I CA 1.278 62.367 61.300 -0.353 0.000 1.433 540 I CB -0.085 37.610 38.000 -0.508 0.000 1.082 540 I HN 0.408 nan 8.210 nan 0.000 0.432 541 R N 0.275 120.647 120.500 -0.214 0.000 2.096 541 R HA -0.157 4.188 4.340 0.007 0.000 0.235 541 R C 1.873 178.122 176.300 -0.085 0.000 1.127 541 R CA 1.698 57.719 56.100 -0.133 0.000 0.968 541 R CB -0.449 29.817 30.300 -0.057 0.000 0.861 541 R HN 0.430 nan 8.270 nan 0.000 0.440 542 D N -0.467 119.906 120.400 -0.045 0.000 2.091 542 D HA -0.076 4.569 4.640 0.007 0.000 0.199 542 D C 1.959 178.302 176.300 0.071 0.000 0.980 542 D CA 1.573 55.661 54.000 0.148 0.000 0.831 542 D CB -0.656 40.256 40.800 0.186 0.000 0.987 542 D HN 0.322 nan 8.370 nan 0.000 0.460 543 G N 1.119 109.675 108.800 -0.408 0.000 2.491 543 G HA2 -0.276 3.689 3.960 0.007 0.000 0.218 543 G HA3 -0.276 3.689 3.960 0.007 0.000 0.218 543 G C 1.695 176.042 174.900 -0.922 0.000 1.180 543 G CA 0.554 44.972 45.100 -1.137 0.000 0.774 543 G HN 0.220 nan 8.290 nan 0.000 0.562 544 I N 0.591 120.755 120.570 -0.675 0.000 2.493 544 I HA -0.012 4.162 4.170 0.007 0.000 0.254 544 I C 2.514 178.521 176.117 -0.183 0.000 1.160 544 I CA 1.240 62.316 61.300 -0.374 0.000 1.445 544 I CB -0.080 37.750 38.000 -0.283 0.000 1.086 544 I HN 0.240 nan 8.210 nan 0.000 0.433 545 E N 0.890 121.023 120.200 -0.113 0.000 2.077 545 E HA -0.198 4.156 4.350 0.007 0.000 0.193 545 E C 2.196 178.785 176.600 -0.019 0.000 0.989 545 E CA 1.723 58.149 56.400 0.043 0.000 0.800 545 E CB -0.387 29.419 29.700 0.177 0.000 0.746 545 E HN 0.459 nan 8.360 nan 0.000 0.452 546 A N 0.421 123.052 122.820 -0.315 0.000 1.877 546 A HA -0.134 4.191 4.320 0.007 0.000 0.216 546 A C 2.220 179.596 177.584 -0.346 0.000 1.186 546 A CA 1.586 53.254 52.037 -0.615 0.000 0.620 546 A CB -0.876 17.387 19.000 -1.229 0.000 0.822 546 A HN 0.388 nan 8.150 nan 0.000 0.443 547 L N -1.568 119.477 121.223 -0.297 0.000 2.046 547 L HA -0.131 4.213 4.340 0.007 0.000 0.208 547 L C 2.292 179.052 176.870 -0.183 0.000 1.077 547 L CA 2.297 56.966 54.840 -0.286 0.000 0.747 547 L CB -0.988 40.907 42.059 -0.274 0.000 0.896 547 L HN 0.541 nan 8.230 nan 0.000 0.432 548 Y N 0.572 120.744 120.300 -0.213 0.000 2.128 548 Y HA -0.276 4.278 4.550 0.007 0.000 0.284 548 Y C 2.641 178.474 175.900 -0.112 0.000 1.154 548 Y CA 2.014 60.012 58.100 -0.170 0.000 1.149 548 Y CB -0.267 38.107 38.460 -0.143 0.000 0.976 548 Y HN 0.161 nan 8.280 nan 0.000 0.505 549 R N -0.077 120.278 120.500 -0.242 0.000 2.096 549 R HA -0.129 4.215 4.340 0.007 0.000 0.235 549 R C 2.298 178.461 176.300 -0.228 0.000 1.127 549 R CA 1.820 57.762 56.100 -0.262 0.000 0.968 549 R CB -0.467 29.786 30.300 -0.079 0.000 0.861 549 R HN 0.418 nan 8.270 nan 0.000 0.440 550 I N 0.657 121.107 120.570 -0.199 0.000 2.226 550 I HA -0.295 3.879 4.170 0.007 0.000 0.245 550 I C 2.213 178.243 176.117 -0.146 0.000 1.100 550 I CA 1.395 62.607 61.300 -0.147 0.000 1.374 550 I CB -0.238 37.678 38.000 -0.140 0.000 1.057 550 I HN 0.121 nan 8.210 nan 0.000 0.413 551 I N 0.303 120.756 120.570 -0.194 0.000 2.163 551 I HA -0.271 3.904 4.170 0.007 0.000 0.243 551 I C 2.576 178.613 176.117 -0.134 0.000 1.085 551 I CA 1.299 62.509 61.300 -0.151 0.000 1.347 551 I CB -0.477 37.412 38.000 -0.184 0.000 1.044 551 I HN 0.237 nan 8.210 nan 0.000 0.408 552 E N 0.684 120.718 120.200 -0.276 0.000 2.077 552 E HA -0.267 4.087 4.350 0.007 0.000 0.193 552 E C 0.791 177.323 176.600 -0.114 0.000 0.989 552 E CA 0.685 56.963 56.400 -0.203 0.000 0.800 552 E CB -0.597 28.896 29.700 -0.345 0.000 0.746 552 E HN 0.525 nan 8.360 nan 0.000 0.452 553 N N 0.202 118.832 118.700 -0.116 0.000 2.725 553 N HA -0.218 4.527 4.740 0.007 0.000 0.251 553 N C -0.538 174.938 175.510 -0.057 0.000 1.031 553 N CA 0.038 53.044 53.050 -0.074 0.000 0.720 553 N CB -0.612 37.840 38.487 -0.059 0.000 0.930 553 N HN 0.140 nan 8.380 nan 0.000 0.543 554 A N 0.538 123.325 122.820 -0.055 0.000 2.573 554 A HA 0.350 4.675 4.320 0.007 0.000 0.250 554 A C 1.709 179.278 177.584 -0.026 0.000 1.049 554 A CA 1.266 53.282 52.037 -0.034 0.000 0.767 554 A CB -0.429 18.558 19.000 -0.020 0.000 0.965 554 A HN 1.349 nan 8.150 nan 0.000 0.514 555 G N 2.359 111.144 108.800 -0.025 0.000 2.168 555 G HA2 -0.333 3.631 3.960 0.007 0.000 0.263 555 G HA3 -0.333 3.631 3.960 0.007 0.000 0.263 555 G C 0.467 175.350 174.900 -0.028 0.000 0.977 555 G CA 0.585 45.672 45.100 -0.021 0.000 0.659 555 G HN 1.593 nan 8.290 nan 0.000 0.533 556 N N -1.322 117.357 118.700 -0.036 0.000 2.725 556 N HA -0.198 4.546 4.740 0.007 0.000 0.249 556 N C 1.534 177.015 175.510 -0.049 0.000 1.103 556 N CA 1.316 54.338 53.050 -0.047 0.000 0.707 556 N CB -0.488 37.969 38.487 -0.049 0.000 1.043 556 N HN 0.726 nan 8.380 nan 0.000 0.553 557 R N -0.444 120.034 120.500 -0.035 0.000 2.235 557 R HA 0.070 4.415 4.340 0.007 0.000 0.213 557 R C 1.518 177.800 176.300 -0.030 0.000 1.059 557 R CA 0.950 57.036 56.100 -0.024 0.000 0.997 557 R CB 0.091 30.389 30.300 -0.003 0.000 0.884 557 R HN 0.342 nan 8.270 nan 0.000 0.462 558 C N 1.048 120.320 119.300 -0.045 0.000 2.626 558 C HA 0.111 4.575 4.460 0.007 0.000 0.266 558 C C 0.071 174.991 174.990 -0.117 0.000 1.317 558 C CA -0.702 58.285 59.018 -0.052 0.000 1.716 558 C CB -0.945 26.771 27.740 -0.041 0.000 1.819 558 C HN 0.264 nan 8.230 nan 0.000 0.578 559 D N 0.901 121.212 120.400 -0.149 0.000 2.401 559 D HA 0.380 5.024 4.640 0.007 0.000 0.254 559 D C 1.237 177.298 176.300 -0.399 0.000 1.192 559 D CA 1.452 55.297 54.000 -0.258 0.000 0.885 559 D CB 0.408 41.091 40.800 -0.194 0.000 1.147 559 D HN 0.457 nan 8.370 nan 0.000 0.478 560 G N 2.204 110.521 108.800 -0.805 0.000 2.148 560 G HA2 -0.256 3.708 3.960 0.007 0.000 0.254 560 G HA3 -0.256 3.708 3.960 0.007 0.000 0.254 560 G C 0.275 174.907 174.900 -0.447 0.000 0.981 560 G CA -0.095 44.319 45.100 -1.144 0.000 0.670 560 G HN 0.461 nan 8.290 nan 0.000 0.528 561 E N -0.337 119.736 120.200 -0.211 0.000 2.283 561 E HA 0.608 4.963 4.350 0.007 0.000 0.271 561 E C 0.489 177.229 176.600 0.232 0.000 1.031 561 E CA -0.472 55.972 56.400 0.073 0.000 0.868 561 E CB 1.362 31.088 29.700 0.044 0.000 1.094 561 E HN 0.389 nan 8.360 nan 0.000 0.401 562 I N 2.952 123.687 120.570 0.275 0.000 2.389 562 I HA 0.364 4.539 4.170 0.007 0.000 0.288 562 I C -0.188 176.067 176.117 0.229 0.000 0.999 562 I CA -0.473 60.994 61.300 0.278 0.000 1.129 562 I CB 0.946 39.102 38.000 0.261 0.000 1.288 562 I HN 0.195 nan 8.210 nan 0.000 0.444 563 I N 5.813 126.529 120.570 0.244 0.000 2.439 563 I HA 0.276 4.451 4.170 0.007 0.000 0.283 563 I C -0.485 175.798 176.117 0.276 0.000 1.023 563 I CA -0.735 60.694 61.300 0.214 0.000 1.100 563 I CB 1.302 39.393 38.000 0.151 0.000 1.238 563 I HN 0.478 nan 8.210 nan 0.000 0.445 564 N N 7.107 125.978 118.700 0.286 0.000 2.483 564 N HA 0.324 5.069 4.740 0.007 0.000 0.264 564 N C -0.559 175.106 175.510 0.258 0.000 1.197 564 N CA 0.325 53.594 53.050 0.366 0.000 0.927 564 N CB 1.228 39.874 38.487 0.264 0.000 1.065 564 N HN 0.488 nan 8.380 nan 0.000 0.461 565 I N 1.483 122.289 120.570 0.393 0.000 2.437 565 I HA 0.472 4.646 4.170 0.007 0.000 0.279 565 I C 0.658 177.127 176.117 0.588 0.000 1.028 565 I CA -0.430 61.057 61.300 0.311 0.000 1.142 565 I CB 1.376 39.603 38.000 0.378 0.000 1.266 565 I HN 0.435 nan 8.210 nan 0.000 0.461 566 G N 3.788 112.846 108.800 0.429 0.000 2.649 566 G HA2 0.248 4.213 3.960 0.007 0.000 0.290 566 G HA3 0.248 4.213 3.960 0.007 0.000 0.290 566 G C -1.852 173.258 174.900 0.350 0.000 1.426 566 G CA -0.551 44.797 45.100 0.413 0.000 0.794 566 G HN 0.345 nan 8.290 nan 0.000 0.483 567 N N 0.954 119.804 118.700 0.251 0.000 2.546 567 N HA 0.394 5.139 4.740 0.007 0.000 0.238 567 N C -1.466 174.100 175.510 0.093 0.000 0.984 567 N CA -2.398 50.744 53.050 0.153 0.000 0.935 567 N CB 2.298 40.871 38.487 0.143 0.000 1.122 567 N HN 0.090 nan 8.380 nan 0.000 0.510 568 P HA -0.050 nan 4.420 nan 0.000 0.226 568 P C 0.297 177.646 177.300 0.081 0.000 1.153 568 P CA 1.020 64.155 63.100 0.059 0.000 0.777 568 P CB 0.552 32.337 31.700 0.142 0.000 0.794 569 E N -0.380 119.866 120.200 0.077 0.000 2.358 569 E HA -0.019 4.335 4.350 0.007 0.000 0.195 569 E C 0.302 176.952 176.600 0.083 0.000 1.010 569 E CA 0.219 56.661 56.400 0.070 0.000 0.856 569 E CB -0.412 29.316 29.700 0.047 0.000 0.795 569 E HN 0.237 nan 8.360 nan 0.000 0.504 570 N N 2.341 121.109 118.700 0.113 0.000 3.259 570 N HA 0.018 4.763 4.740 0.007 0.000 0.308 570 N C -0.762 174.887 175.510 0.232 0.000 1.334 570 N CA 0.231 53.385 53.050 0.173 0.000 1.202 570 N CB 0.027 38.649 38.487 0.224 0.000 1.485 570 N HN 0.248 nan 8.380 nan 0.000 0.549 571 E N 0.467 120.761 120.200 0.156 0.000 2.249 571 E HA 0.631 4.986 4.350 0.007 0.000 0.280 571 E C -1.045 175.663 176.600 0.180 0.000 1.016 571 E CA -0.745 55.742 56.400 0.145 0.000 0.830 571 E CB 0.834 30.566 29.700 0.052 0.000 1.081 571 E HN 0.288 nan 8.360 nan 0.000 0.395 572 A N 2.953 125.925 122.820 0.254 0.000 2.589 572 A HA 0.437 4.761 4.320 0.007 0.000 0.296 572 A C -0.547 177.162 177.584 0.209 0.000 1.062 572 A CA -0.551 51.608 52.037 0.203 0.000 0.686 572 A CB 1.347 20.451 19.000 0.173 0.000 1.282 572 A HN 0.713 nan 8.150 nan 0.000 0.404 573 S N 1.475 117.244 115.700 0.115 0.000 2.584 573 S HA 0.336 4.810 4.470 0.007 0.000 0.270 573 S C 1.181 175.844 174.600 0.106 0.000 1.346 573 S CA -0.338 57.921 58.200 0.098 0.000 1.018 573 S CB 0.136 63.362 63.200 0.043 0.000 0.899 573 S HN 0.652 nan 8.310 nan 0.000 0.542 574 I N 0.978 121.612 120.570 0.107 0.000 2.264 574 I HA -0.156 4.018 4.170 0.007 0.000 0.248 574 I C 2.546 178.684 176.117 0.036 0.000 1.111 574 I CA 1.592 62.950 61.300 0.096 0.000 1.382 574 I CB -2.013 36.043 38.000 0.093 0.000 1.060 574 I HN 0.909 nan 8.210 nan 0.000 0.418 575 E N 1.184 121.372 120.200 -0.019 0.000 2.038 575 E HA -0.243 4.112 4.350 0.007 0.000 0.195 575 E C 2.108 178.620 176.600 -0.146 0.000 1.000 575 E CA 1.651 57.966 56.400 -0.140 0.000 0.803 575 E CB 0.052 29.659 29.700 -0.154 0.000 0.750 575 E HN 0.533 nan 8.360 nan 0.000 0.448 576 E N 0.472 120.628 120.200 -0.073 0.000 2.110 576 E HA -0.174 4.181 4.350 0.007 0.000 0.193 576 E C 2.262 178.831 176.600 -0.052 0.000 0.988 576 E CA 0.615 56.981 56.400 -0.056 0.000 0.804 576 E CB -0.089 29.600 29.700 -0.018 0.000 0.745 576 E HN 0.315 nan 8.360 nan 0.000 0.458 577 L N 0.649 121.840 121.223 -0.053 0.000 2.046 577 L HA -0.134 4.211 4.340 0.007 0.000 0.208 577 L C 2.368 179.193 176.870 -0.075 0.000 1.077 577 L CA 1.621 56.379 54.840 -0.135 0.000 0.747 577 L CB -0.826 41.111 42.059 -0.203 0.000 0.896 577 L HN 0.230 nan 8.230 nan 0.000 0.432 578 G N -0.564 108.249 108.800 0.022 0.000 2.553 578 G HA2 -0.324 3.641 3.960 0.007 0.000 0.218 578 G HA3 -0.324 3.641 3.960 0.007 0.000 0.218 578 G C 1.404 176.417 174.900 0.188 0.000 1.195 578 G CA 0.626 45.845 45.100 0.198 0.000 0.779 578 G HN 0.316 nan 8.290 nan 0.000 0.577 579 E N 0.086 120.342 120.200 0.094 0.000 2.110 579 E HA -0.044 4.310 4.350 0.007 0.000 0.193 579 E C 2.734 179.343 176.600 0.014 0.000 0.988 579 E CA 0.688 57.132 56.400 0.074 0.000 0.804 579 E CB -0.310 29.381 29.700 -0.014 0.000 0.745 579 E HN 0.504 nan 8.360 nan 0.000 0.458 580 M N 0.008 119.596 119.600 -0.020 0.000 2.086 580 M HA -0.177 4.307 4.480 0.007 0.000 0.261 580 M C 2.483 178.759 176.300 -0.040 0.000 1.067 580 M CA 1.251 56.531 55.300 -0.034 0.000 1.116 580 M CB -0.354 32.209 32.600 -0.061 0.000 1.348 580 M HN 0.082 nan 8.290 nan 0.000 0.407 581 L N -0.114 121.066 121.223 -0.071 0.000 2.012 581 L HA -0.242 4.102 4.340 0.007 0.000 0.210 581 L C 2.518 179.349 176.870 -0.066 0.000 1.073 581 L CA 0.849 55.631 54.840 -0.096 0.000 0.748 581 L CB -0.551 41.409 42.059 -0.165 0.000 0.891 581 L HN 0.294 nan 8.230 nan 0.000 0.431 582 L N -0.023 121.143 121.223 -0.095 0.000 2.012 582 L HA -0.185 4.159 4.340 0.007 0.000 0.210 582 L C 2.610 179.483 176.870 0.005 0.000 1.073 582 L CA 2.111 56.883 54.840 -0.113 0.000 0.748 582 L CB -0.810 41.068 42.059 -0.301 0.000 0.891 582 L HN 0.175 nan 8.230 nan 0.000 0.431 583 A N -1.660 121.161 122.820 0.002 0.000 1.883 583 A HA -0.250 4.074 4.320 0.007 0.000 0.217 583 A C 2.547 180.159 177.584 0.046 0.000 1.186 583 A CA 2.098 54.147 52.037 0.019 0.000 0.624 583 A CB -1.209 17.799 19.000 0.013 0.000 0.822 583 A HN 0.540 nan 8.150 nan 0.000 0.444 584 S N -1.734 114.001 115.700 0.058 0.000 2.383 584 S HA -0.132 4.342 4.470 0.007 0.000 0.227 584 S C 1.752 176.448 174.600 0.161 0.000 1.026 584 S CA 1.449 59.703 58.200 0.089 0.000 0.981 584 S CB -0.532 62.708 63.200 0.067 0.000 0.818 584 S HN 0.520 nan 8.310 nan 0.000 0.472 585 F N 2.825 122.751 119.950 -0.040 0.000 2.069 585 F HA -0.035 4.496 4.527 0.007 0.000 0.298 585 F C 2.381 178.196 175.800 0.025 0.000 1.113 585 F CA 1.926 59.898 58.000 -0.047 0.000 1.214 585 F CB -0.663 38.255 39.000 -0.137 0.000 0.978 585 F HN 0.204 nan 8.300 nan 0.000 0.474 586 E N 0.212 120.371 120.200 -0.067 0.000 2.204 586 E HA -0.226 4.128 4.350 0.007 0.000 0.195 586 E C 2.095 178.645 176.600 -0.082 0.000 0.990 586 E CA 0.966 57.274 56.400 -0.153 0.000 0.821 586 E CB -0.441 29.225 29.700 -0.057 0.000 0.750 586 E HN 0.443 nan 8.360 nan 0.000 0.477 587 K N 0.241 120.634 120.400 -0.011 0.000 2.432 587 K HA -0.061 4.263 4.320 0.007 0.000 0.196 587 K C 0.811 177.425 176.600 0.024 0.000 1.038 587 K CA 0.081 56.373 56.287 0.007 0.000 0.986 587 K CB 0.160 32.677 32.500 0.028 0.000 0.782 587 K HN 0.065 nan 8.250 nan 0.000 0.485 588 H N 1.187 120.227 119.070 -0.049 0.000 2.610 588 H HA 0.061 4.622 4.556 0.007 0.000 0.336 588 H C -1.818 173.511 175.328 0.003 0.000 1.087 588 H CA -1.650 54.396 56.048 -0.003 0.000 1.405 588 H CB 1.700 31.484 29.762 0.037 0.000 1.460 588 H HN 0.006 nan 8.280 nan 0.000 0.538 589 P HA -0.116 nan 4.420 nan 0.000 0.225 589 P C 0.875 178.264 177.300 0.148 0.000 1.148 589 P CA 0.671 63.733 63.100 -0.063 0.000 0.779 589 P CB 0.449 32.061 31.700 -0.146 0.000 0.780 590 L N -0.898 120.521 121.223 0.325 0.000 2.700 590 L HA 0.248 4.592 4.340 0.007 0.000 0.234 590 L C 2.463 179.412 176.870 0.131 0.000 1.156 590 L CA 0.188 55.161 54.840 0.222 0.000 0.946 590 L CB -0.707 41.630 42.059 0.463 0.000 1.216 590 L HN -0.196 nan 8.230 nan 0.000 0.493 591 R N 0.483 121.066 120.500 0.139 0.000 2.127 591 R HA -0.185 4.159 4.340 0.007 0.000 0.238 591 R C 2.026 178.301 176.300 -0.042 0.000 1.134 591 R CA 1.698 57.764 56.100 -0.056 0.000 0.975 591 R CB -0.271 29.820 30.300 -0.349 0.000 0.865 591 R HN 0.641 nan 8.270 nan 0.000 0.447 592 H N -1.951 117.035 119.070 -0.141 0.000 2.545 592 H HA -0.078 4.483 4.556 0.007 0.000 0.282 592 H C 0.677 175.871 175.328 -0.223 0.000 1.020 592 H CA 0.812 56.751 56.048 -0.182 0.000 1.243 592 H CB -0.441 29.185 29.762 -0.226 0.000 1.377 592 H HN 0.297 nan 8.280 nan 0.000 0.581 593 H N -0.122 118.534 119.070 -0.690 0.000 2.556 593 H HA 0.165 4.725 4.556 0.007 0.000 0.268 593 H C -0.236 174.525 175.328 -0.945 0.000 0.996 593 H CA 0.085 55.638 56.048 -0.825 0.000 1.157 593 H CB -0.231 28.898 29.762 -1.055 0.000 1.355 593 H HN 0.267 nan 8.280 nan 0.000 0.597 594 F N 0.022 120.030 119.950 0.097 0.000 2.579 594 F HA 0.412 4.943 4.527 0.007 0.000 0.324 594 F C -1.916 173.978 175.800 0.156 0.000 1.058 594 F CA -2.646 55.459 58.000 0.176 0.000 0.944 594 F CB 1.205 40.420 39.000 0.359 0.000 1.245 594 F HN -0.187 nan 8.300 nan 0.000 0.477 595 P HA 0.246 nan 4.420 nan 0.000 0.274 595 P C -2.594 174.850 177.300 0.239 0.000 1.256 595 P CA -1.032 62.196 63.100 0.212 0.000 0.795 595 P CB -0.168 31.631 31.700 0.165 0.000 1.038 596 P HA 0.055 nan 4.420 nan 0.000 0.271 596 P C -0.522 176.917 177.300 0.231 0.000 1.233 596 P CA -0.124 63.082 63.100 0.177 0.000 0.789 596 P CB 0.089 31.851 31.700 0.104 0.000 0.951 597 F N 1.564 121.561 119.950 0.079 0.000 2.533 597 F HA 0.283 4.815 4.527 0.009 0.000 0.378 597 F C 1.204 176.981 175.800 -0.038 0.000 1.070 597 F CA -0.796 57.215 58.000 0.019 0.000 1.172 597 F CB -0.034 38.966 39.000 0.000 0.000 1.085 597 F HN 0.396 nan 8.300 nan 0.000 0.552 598 A N 4.677 127.230 122.820 -0.445 0.000 2.119 598 A HA 0.434 4.758 4.320 0.007 0.000 0.217 598 A C 1.246 178.333 177.584 -0.829 0.000 1.153 598 A CA 0.886 52.632 52.037 -0.484 0.000 0.692 598 A CB -1.273 17.564 19.000 -0.272 0.000 0.799 598 A HN 1.780 nan 8.150 nan 0.000 0.458 599 G N -2.321 105.339 108.800 -1.900 0.000 2.555 599 G HA2 0.068 4.033 3.960 0.007 0.000 0.686 599 G HA3 0.068 4.033 3.960 0.007 0.000 0.686 599 G C -0.547 173.831 174.900 -0.870 0.000 1.275 599 G CA -0.692 43.474 45.100 -1.556 0.000 0.871 599 G HN 0.376 nan 8.290 nan 0.000 0.603 600 F N 0.641 120.530 119.950 -0.103 0.000 2.412 600 F HA 0.650 5.179 4.527 0.003 0.000 0.348 600 F C 1.312 177.098 175.800 -0.024 0.000 1.102 600 F CA -0.061 57.966 58.000 0.045 0.000 1.196 600 F CB 1.356 40.432 39.000 0.127 0.000 1.144 600 F HN 0.412 nan 8.300 nan 0.000 0.541 601 R N 2.863 123.459 120.500 0.159 0.000 2.435 601 R HA 0.431 4.776 4.340 0.007 0.000 0.308 601 R C -1.593 174.753 176.300 0.076 0.000 0.975 601 R CA -0.674 55.466 56.100 0.066 0.000 0.867 601 R CB 1.819 32.125 30.300 0.009 0.000 1.171 601 R HN 0.594 nan 8.270 nan 0.000 0.470 602 V N 6.382 126.332 119.914 0.060 0.000 2.470 602 V HA 0.246 4.371 4.120 0.007 0.000 0.276 602 V C -0.184 175.927 176.094 0.029 0.000 1.040 602 V CA 0.167 62.495 62.300 0.046 0.000 1.008 602 V CB 1.279 33.124 31.823 0.037 0.000 0.990 602 V HN 0.497 nan 8.190 nan 0.000 0.477 617 E N 1.993 122.203 120.200 0.016 0.000 2.447 617 E HA 0.137 4.492 4.350 0.007 0.000 0.195 617 E C 0.117 176.788 176.600 0.118 0.000 1.028 617 E CA 0.637 57.083 56.400 0.076 0.000 0.876 617 E CB 0.361 30.147 29.700 0.142 0.000 0.885 617 E HN 0.991 nan 8.360 nan 0.000 0.500 618 H N -1.821 117.279 119.070 0.051 0.000 3.079 618 H HA 0.498 5.058 4.556 0.007 0.000 0.356 618 H C -0.828 174.430 175.328 -0.116 0.000 1.221 618 H CA -1.192 54.820 56.048 -0.060 0.000 1.185 618 H CB 1.064 30.746 29.762 -0.134 0.000 1.882 618 H HN -0.127 nan 8.280 nan 0.000 0.543 619 R N 2.496 122.921 120.500 -0.125 0.000 3.033 619 R HA 0.202 4.547 4.340 0.007 0.000 0.236 619 R C -1.601 174.621 176.300 -0.129 0.000 1.774 619 R CA -0.489 55.508 56.100 -0.172 0.000 1.401 619 R CB 0.484 30.895 30.300 0.185 0.000 1.539 619 R HN 0.772 nan 8.270 nan 0.000 0.618 620 K N 3.665 123.755 120.400 -0.516 0.000 2.274 620 K HA 0.500 4.825 4.320 0.007 0.000 0.262 620 K C -2.519 173.784 176.600 -0.496 0.000 0.961 620 K CA -2.094 53.933 56.287 -0.433 0.000 0.833 620 K CB 1.744 33.917 32.500 -0.545 0.000 1.102 620 K HN 0.130 nan 8.250 nan 0.000 0.436 621 P HA 0.023 nan 4.420 nan 0.000 0.285 621 P C -0.674 176.566 177.300 -0.100 0.000 1.259 621 P CA -0.394 62.349 63.100 -0.596 0.000 0.794 621 P CB 1.567 32.554 31.700 -1.189 0.000 0.940 622 S N 2.500 118.215 115.700 0.025 0.000 2.533 622 S HA 0.177 4.652 4.470 0.007 0.000 0.282 622 S C 1.055 175.648 174.600 -0.012 0.000 1.304 622 S CA -0.549 57.686 58.200 0.058 0.000 1.063 622 S CB -0.800 62.457 63.200 0.096 0.000 0.881 622 S HN 0.425 nan 8.310 nan 0.000 0.493 623 I N 2.663 123.191 120.570 -0.070 0.000 3.856 623 I HA 0.373 4.548 4.170 0.007 0.000 0.330 623 I C 1.431 177.339 176.117 -0.347 0.000 1.546 623 I CA -0.626 60.587 61.300 -0.144 0.000 1.132 623 I CB 0.113 38.058 38.000 -0.091 0.000 1.157 623 I HN 0.487 nan 8.210 nan 0.000 0.440 624 R N 1.147 121.577 120.500 -0.118 0.000 2.105 624 R HA -0.100 4.245 4.340 0.007 0.000 0.239 624 R C 1.570 177.922 176.300 0.087 0.000 1.135 624 R CA 1.774 57.906 56.100 0.054 0.000 0.967 624 R CB -0.505 29.867 30.300 0.120 0.000 0.861 624 R HN 0.430 nan 8.270 nan 0.000 0.442 625 N N 0.831 119.578 118.700 0.078 0.000 2.120 625 N HA -0.121 4.623 4.740 0.007 0.000 0.188 625 N C 1.636 177.207 175.510 0.103 0.000 1.024 625 N CA 1.565 54.677 53.050 0.103 0.000 0.852 625 N CB -0.326 38.230 38.487 0.116 0.000 1.003 625 N HN 0.243 nan 8.380 nan 0.000 0.424 626 A N 0.261 123.131 122.820 0.084 0.000 1.930 626 A HA -0.126 4.198 4.320 0.007 0.000 0.217 626 A C 1.805 179.547 177.584 0.263 0.000 1.175 626 A CA 1.271 53.385 52.037 0.128 0.000 0.627 626 A CB -0.881 18.201 19.000 0.136 0.000 0.815 626 A HN 0.457 nan 8.150 nan 0.000 0.443 627 H N -1.193 118.021 119.070 0.240 0.000 2.290 627 H HA -0.152 4.409 4.556 0.007 0.000 0.298 627 H C 2.467 177.869 175.328 0.124 0.000 1.087 627 H CA 1.667 57.818 56.048 0.172 0.000 1.291 627 H CB -0.002 29.825 29.762 0.107 0.000 1.369 627 H HN 0.445 nan 8.280 nan 0.000 0.492 628 R N 0.360 121.005 120.500 0.241 0.000 2.062 628 R HA -0.117 4.228 4.340 0.007 0.000 0.231 628 R C 2.168 178.537 176.300 0.114 0.000 1.136 628 R CA 1.871 58.060 56.100 0.150 0.000 0.948 628 R CB -0.368 30.007 30.300 0.125 0.000 0.845 628 R HN 0.323 nan 8.270 nan 0.000 0.430 629 C N -0.050 119.314 119.300 0.107 0.000 2.475 629 C HA 0.135 4.599 4.460 0.007 0.000 0.279 629 C C 2.162 177.192 174.990 0.067 0.000 1.322 629 C CA 0.220 59.279 59.018 0.069 0.000 1.734 629 C CB -0.442 27.329 27.740 0.053 0.000 2.005 629 C HN 0.499 nan 8.230 nan 0.000 0.495 630 L N -0.271 121.016 121.223 0.107 0.000 2.731 630 L HA 0.190 4.534 4.340 0.007 0.000 0.240 630 L C -0.178 176.800 176.870 0.180 0.000 1.120 630 L CA 0.173 55.081 54.840 0.112 0.000 0.913 630 L CB -0.326 41.788 42.059 0.092 0.000 1.213 630 L HN 0.184 nan 8.230 nan 0.000 0.515 631 D N 0.166 120.681 120.400 0.191 0.000 2.686 631 D HA -0.243 4.402 4.640 0.007 0.000 0.235 631 D C -0.565 175.892 176.300 0.260 0.000 1.160 631 D CA 0.907 55.019 54.000 0.188 0.000 0.645 631 D CB -1.021 39.848 40.800 0.115 0.000 1.039 631 D HN 0.455 nan 8.370 nan 0.000 0.423 632 W N 1.430 122.800 121.300 0.117 0.000 2.632 632 W HA 0.441 5.105 4.660 0.007 0.000 0.328 632 W C -0.570 176.059 176.519 0.183 0.000 1.044 632 W CA -0.568 56.841 57.345 0.106 0.000 1.225 632 W CB 1.053 30.556 29.460 0.072 0.000 1.396 632 W HN 0.058 nan 8.180 nan 0.000 0.499 633 E N 5.260 125.079 120.200 -0.635 0.000 2.366 633 E HA 0.524 4.878 4.350 0.007 0.000 0.278 633 E C -2.814 173.028 176.600 -1.264 0.000 0.923 633 E CA -2.455 53.396 56.400 -0.914 0.000 0.761 633 E CB 2.114 31.654 29.700 -0.267 0.000 1.231 633 E HN 0.055 nan 8.360 nan 0.000 0.443 634 P HA 0.157 nan 4.420 nan 0.000 0.271 634 P C -0.562 176.538 177.300 -0.333 0.000 1.216 634 P CA -0.338 62.358 63.100 -0.673 0.000 0.776 634 P CB 0.972 32.459 31.700 -0.355 0.000 0.881 635 K N 1.250 121.527 120.400 -0.206 0.000 2.391 635 K HA 0.223 4.548 4.320 0.007 0.000 0.197 635 K C 0.266 176.830 176.600 -0.061 0.000 1.087 635 K CA 0.152 56.365 56.287 -0.123 0.000 1.012 635 K CB 0.401 32.840 32.500 -0.102 0.000 0.925 635 K HN 0.364 nan 8.250 nan 0.000 0.547 636 I N 3.690 124.238 120.570 -0.037 0.000 2.315 636 I HA 0.058 4.233 4.170 0.007 0.000 0.291 636 I C -0.114 176.011 176.117 0.014 0.000 1.006 636 I CA -1.253 60.045 61.300 -0.003 0.000 1.265 636 I CB 0.454 38.462 38.000 0.013 0.000 1.387 636 I HN 0.166 nan 8.210 nan 0.000 0.475 637 D N 5.969 126.378 120.400 0.015 0.000 2.400 637 D HA -0.054 4.590 4.640 0.007 0.000 0.238 637 D C 1.126 177.453 176.300 0.044 0.000 1.157 637 D CA -0.472 53.545 54.000 0.027 0.000 0.889 637 D CB 0.954 41.766 40.800 0.019 0.000 1.199 637 D HN 0.280 nan 8.370 nan 0.000 0.436 638 M N 0.355 119.988 119.600 0.054 0.000 2.103 638 M HA -0.269 4.215 4.480 0.007 0.000 0.255 638 M C 1.894 178.213 176.300 0.033 0.000 1.074 638 M CA 2.027 57.361 55.300 0.057 0.000 1.090 638 M CB -0.836 31.795 32.600 0.052 0.000 1.325 638 M HN 0.610 nan 8.290 nan 0.000 0.403 639 Q N -0.011 119.805 119.800 0.027 0.000 2.083 639 Q HA -0.118 4.226 4.340 0.007 0.000 0.198 639 Q C 1.822 177.841 176.000 0.032 0.000 0.969 639 Q CA 1.821 57.637 55.803 0.022 0.000 0.838 639 Q CB -0.258 28.492 28.738 0.020 0.000 0.900 639 Q HN 0.566 nan 8.270 nan 0.000 0.436 640 E N -1.152 119.069 120.200 0.036 0.000 2.106 640 E HA -0.175 4.180 4.350 0.007 0.000 0.192 640 E C 1.632 178.264 176.600 0.054 0.000 0.984 640 E CA 1.454 57.880 56.400 0.044 0.000 0.806 640 E CB -0.081 29.641 29.700 0.037 0.000 0.750 640 E HN 0.430 nan 8.360 nan 0.000 0.458 641 T N 0.422 115.009 114.554 0.054 0.000 2.777 641 T HA -0.102 4.253 4.350 0.007 0.000 0.266 641 T C 1.916 176.653 174.700 0.061 0.000 1.040 641 T CA 0.991 63.132 62.100 0.068 0.000 1.141 641 T CB -0.064 68.856 68.868 0.087 0.000 0.868 641 T HN 0.084 nan 8.240 nan 0.000 0.444 642 I N 1.833 122.423 120.570 0.032 0.000 2.127 642 I HA -0.142 4.032 4.170 0.007 0.000 0.241 642 I C 2.267 178.405 176.117 0.034 0.000 1.075 642 I CA 1.752 63.054 61.300 0.002 0.000 1.334 642 I CB -1.302 36.680 38.000 -0.030 0.000 1.040 642 I HN 0.309 nan 8.210 nan 0.000 0.405 643 D N 0.366 120.799 120.400 0.055 0.000 2.117 643 D HA -0.189 4.455 4.640 0.007 0.000 0.197 643 D C 2.219 178.592 176.300 0.122 0.000 0.987 643 D CA 1.034 55.088 54.000 0.089 0.000 0.829 643 D CB -0.149 40.703 40.800 0.086 0.000 0.961 643 D HN 0.386 nan 8.370 nan 0.000 0.460 644 E N -0.265 120.005 120.200 0.116 0.000 2.107 644 E HA -0.094 4.261 4.350 0.007 0.000 0.191 644 E C 1.742 178.453 176.600 0.185 0.000 0.982 644 E CA 0.912 57.401 56.400 0.148 0.000 0.809 644 E CB 0.196 29.967 29.700 0.119 0.000 0.756 644 E HN 0.183 nan 8.360 nan 0.000 0.459 645 T N 1.860 116.503 114.554 0.149 0.000 2.708 645 T HA -0.172 4.183 4.350 0.007 0.000 0.266 645 T C 1.832 176.646 174.700 0.190 0.000 1.037 645 T CA 1.032 63.234 62.100 0.170 0.000 1.146 645 T CB -0.274 68.659 68.868 0.107 0.000 0.865 645 T HN 0.078 nan 8.240 nan 0.000 0.435 646 L N 1.635 122.917 121.223 0.099 0.000 2.017 646 L HA -0.048 4.296 4.340 0.007 0.000 0.208 646 L C 2.100 179.005 176.870 0.059 0.000 1.073 646 L CA 2.013 56.873 54.840 0.033 0.000 0.745 646 L CB -0.953 41.094 42.059 -0.020 0.000 0.894 646 L HN 0.194 nan 8.230 nan 0.000 0.432 647 D N -1.223 119.253 120.400 0.126 0.000 2.103 647 D HA -0.335 4.309 4.640 0.007 0.000 0.190 647 D C 2.126 178.549 176.300 0.205 0.000 0.997 647 D CA 1.920 56.036 54.000 0.194 0.000 0.833 647 D CB -0.436 40.557 40.800 0.322 0.000 0.961 647 D HN 0.359 nan 8.370 nan 0.000 0.447 648 F N -0.438 119.596 119.950 0.140 0.000 2.120 648 F HA -0.166 4.366 4.527 0.007 0.000 0.300 648 F C 2.009 177.876 175.800 0.112 0.000 1.095 648 F CA 1.485 59.560 58.000 0.126 0.000 1.249 648 F CB -0.500 38.582 39.000 0.136 0.000 0.995 648 F HN 0.067 nan 8.300 nan 0.000 0.480 649 F N 0.431 120.473 119.950 0.154 0.000 2.075 649 F HA -0.231 4.301 4.527 0.009 0.000 0.297 649 F C 2.053 177.794 175.800 -0.098 0.000 1.113 649 F CA 1.857 59.879 58.000 0.036 0.000 1.218 649 F CB -0.437 38.560 39.000 -0.004 0.000 0.984 649 F HN -0.119 nan 8.300 nan 0.000 0.472 650 L N -0.098 121.220 121.223 0.158 0.000 2.042 650 L HA -0.232 4.113 4.340 0.007 0.000 0.210 650 L C 2.488 179.417 176.870 0.099 0.000 1.076 650 L CA 1.461 56.343 54.840 0.069 0.000 0.749 650 L CB -0.726 41.247 42.059 -0.143 0.000 0.893 650 L HN 0.070 nan 8.230 nan 0.000 0.432 651 R N -0.477 120.022 120.500 -0.002 0.000 2.189 651 R HA -0.099 4.246 4.340 0.007 0.000 0.223 651 R C 1.978 178.178 176.300 -0.168 0.000 1.092 651 R CA 1.659 57.736 56.100 -0.038 0.000 0.989 651 R CB -0.277 29.990 30.300 -0.054 0.000 0.876 651 R HN 0.527 nan 8.270 nan 0.000 0.457 652 T N -3.356 111.016 114.554 -0.303 0.000 3.023 652 T HA 0.190 4.544 4.350 0.007 0.000 0.253 652 T C 0.711 175.272 174.700 -0.231 0.000 1.038 652 T CA -0.366 61.528 62.100 -0.343 0.000 0.962 652 T CB 0.255 68.772 68.868 -0.585 0.000 1.018 652 T HN -0.205 nan 8.240 nan 0.000 0.521 653 V N 3.458 123.280 119.914 -0.153 0.000 2.617 653 V HA 0.101 4.226 4.120 0.007 0.000 0.304 653 V C 0.486 176.565 176.094 -0.025 0.000 1.040 653 V CA -0.073 62.199 62.300 -0.047 0.000 1.149 653 V CB 0.414 32.353 31.823 0.193 0.000 0.914 653 V HN 0.496 nan 8.190 nan 0.000 0.487 654 D N 4.709 125.086 120.400 -0.037 0.000 2.352 654 D HA 0.143 4.787 4.640 0.007 0.000 0.245 654 D C 0.873 177.150 176.300 -0.040 0.000 1.224 654 D CA 0.047 54.020 54.000 -0.046 0.000 0.879 654 D CB 0.897 41.671 40.800 -0.043 0.000 1.057 654 D HN 0.452 nan 8.370 nan 0.000 0.491 655 L N 2.751 123.922 121.223 -0.087 0.000 2.291 655 L HA -0.074 4.270 4.340 0.007 0.000 0.214 655 L C 2.404 179.210 176.870 -0.106 0.000 1.120 655 L CA 1.142 55.900 54.840 -0.137 0.000 0.799 655 L CB -0.440 41.442 42.059 -0.295 0.000 0.925 655 L HN 0.474 nan 8.230 nan 0.000 0.446 656 T N -4.445 110.059 114.554 -0.082 0.000 3.055 656 T HA -0.034 4.321 4.350 0.007 0.000 0.265 656 T C 0.563 175.242 174.700 -0.035 0.000 1.111 656 T CA 0.371 62.436 62.100 -0.058 0.000 1.118 656 T CB 0.071 68.909 68.868 -0.051 0.000 0.909 656 T HN 0.206 nan 8.240 nan 0.000 0.501 657 D N 0.000 120.384 120.400 -0.027 0.000 6.856 657 D HA 0.000 4.644 4.640 0.007 0.000 0.175 657 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 657 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 657 D HN 0.000 nan 8.370 nan 0.000 0.683