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 1g88_1_A DATA FIRST_RESID 285 DATA SEQUENCE NGHLQHHPPM PPXXXXXXXX XXXXXXQPPI SNHPAPEYWC SIAYFEMDVQ DATA SEQUENCE VGETFKVPSS CPIVTVDGYV DPSGGDRFCL GQLSNVHRTE AIERARLHIG DATA SEQUENCE KGVQLECKGE GDVWVRCLSD HAVFVQSYYL DREAGRAPGD AVHKIYPSAY DATA SEQUENCE IKVFDLRQCH RQMQQQAATA QAAAAAXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXAAGIGVDD LRRLCILRMS FVKGWGPDYP SQSIKETPCW IEIHLHRALQ DATA SEQUENCE LLDEVLHTMP I 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 285 N HA 0.000 nan 4.740 nan 0.000 0.220 285 N C 0.000 175.516 175.510 0.010 0.000 1.280 285 N CA 0.000 53.060 53.050 0.016 0.000 0.885 285 N CB 0.000 38.493 38.487 0.009 0.000 1.341 286 G N 1.324 110.136 108.800 0.020 0.000 2.314 286 G HA2 -0.333 3.627 3.960 0.001 0.000 0.292 286 G HA3 -0.333 3.627 3.960 0.001 0.000 0.292 286 G C 0.649 175.545 174.900 -0.006 0.000 1.059 286 G CA 0.535 45.644 45.100 0.014 0.000 0.982 286 G HN 0.708 nan 8.290 nan 0.000 0.505 287 H N -0.861 118.165 119.070 -0.073 0.000 2.456 287 H HA 0.052 4.609 4.556 0.001 0.000 0.296 287 H C 1.275 176.501 175.328 -0.169 0.000 1.079 287 H CA 1.441 57.428 56.048 -0.101 0.000 1.322 287 H CB 0.261 29.976 29.762 -0.078 0.000 1.388 287 H HN 0.494 nan 8.280 nan 0.000 0.538 288 L N 3.165 124.395 121.223 0.013 0.000 2.262 288 L HA 0.213 4.553 4.340 0.001 0.000 0.288 288 L C -0.684 176.011 176.870 -0.293 0.000 1.035 288 L CA -0.445 54.317 54.840 -0.130 0.000 0.820 288 L CB 1.199 43.203 42.059 -0.092 0.000 1.204 288 L HN -0.007 nan 8.230 nan 0.000 0.424 289 Q N 4.270 123.865 119.800 -0.343 0.000 2.261 289 Q HA 0.320 4.660 4.340 0.001 0.000 0.252 289 Q C -0.834 175.025 176.000 -0.236 0.000 0.915 289 Q CA -0.113 55.546 55.803 -0.240 0.000 0.915 289 Q CB 1.210 29.850 28.738 -0.163 0.000 1.204 289 Q HN 0.543 nan 8.270 nan 0.000 0.421 290 H N 2.290 121.342 119.070 -0.031 0.000 2.504 290 H HA 0.272 4.829 4.556 0.000 0.000 0.322 290 H C -0.530 174.747 175.328 -0.084 0.000 1.055 290 H CA -0.362 55.748 56.048 0.104 0.000 1.231 290 H CB 0.752 30.569 29.762 0.092 0.000 1.417 290 H HN 0.489 nan 8.280 nan 0.000 0.472 291 H N 3.664 122.928 119.070 0.324 0.000 2.632 291 H HA 0.196 4.752 4.556 0.000 0.000 0.258 291 H C -2.239 173.237 175.328 0.247 0.000 1.278 291 H CA -1.645 54.530 56.048 0.213 0.000 1.352 291 H CB 1.004 30.855 29.762 0.150 0.000 1.418 291 H HN 0.476 nan 8.280 nan 0.000 0.513 292 P HA 0.175 nan 4.420 nan 0.000 0.278 292 P C -2.647 174.685 177.300 0.053 0.000 1.258 292 P CA -1.950 61.068 63.100 -0.136 0.000 0.811 292 P CB 1.144 32.620 31.700 -0.374 0.000 1.063 293 P HA 0.214 nan 4.420 nan 0.000 0.276 293 P C -0.673 176.672 177.300 0.074 0.000 1.235 293 P CA 0.155 63.322 63.100 0.112 0.000 0.772 293 P CB 0.169 31.942 31.700 0.122 0.000 0.871 294 M N 3.496 123.156 119.600 0.100 0.000 2.007 294 M HA 0.433 4.914 4.480 0.001 0.000 0.285 294 M C -2.379 173.983 176.300 0.104 0.000 0.893 294 M CA -1.975 53.372 55.300 0.078 0.000 0.925 294 M CB 1.444 34.084 32.600 0.066 0.000 1.568 294 M HN 0.088 nan 8.290 nan 0.000 0.414 295 P HA 0.220 nan 4.420 nan 0.000 0.265 295 P C -2.022 175.331 177.300 0.089 0.000 1.187 295 P CA -0.377 62.777 63.100 0.089 0.000 0.766 295 P CB -0.226 31.509 31.700 0.060 0.000 0.820 312 P HA 0.116 nan 4.420 nan 0.000 0.272 312 P C -2.434 174.864 177.300 -0.003 0.000 1.243 312 P CA -0.615 62.486 63.100 0.001 0.000 0.803 312 P CB -0.330 31.372 31.700 0.003 0.000 0.974 313 P HA 0.071 nan 4.420 nan 0.000 0.269 313 P C 0.495 177.778 177.300 -0.028 0.000 1.215 313 P CA 0.177 63.271 63.100 -0.011 0.000 0.780 313 P CB 0.777 32.477 31.700 0.000 0.000 0.898 314 I N -0.258 120.274 120.570 -0.062 0.000 2.406 314 I HA -0.084 4.086 4.170 0.001 0.000 0.249 314 I C 1.493 177.536 176.117 -0.123 0.000 1.122 314 I CA 1.287 62.508 61.300 -0.131 0.000 1.431 314 I CB -0.082 37.757 38.000 -0.268 0.000 1.087 314 I HN 0.381 nan 8.210 nan 0.000 0.424 315 S N -0.157 115.499 115.700 -0.073 0.000 2.570 315 S HA 0.334 4.805 4.470 0.001 0.000 0.286 315 S C 0.467 175.090 174.600 0.038 0.000 1.099 315 S CA -0.778 57.414 58.200 -0.012 0.000 0.913 315 S CB 1.276 64.475 63.200 -0.002 0.000 1.085 315 S HN 0.075 nan 8.310 nan 0.000 0.480 316 N N 1.289 120.026 118.700 0.061 0.000 2.416 316 N HA -0.024 4.716 4.740 0.001 0.000 0.177 316 N C 0.312 175.878 175.510 0.093 0.000 1.036 316 N CA 0.330 53.414 53.050 0.057 0.000 0.901 316 N CB -0.618 37.891 38.487 0.036 0.000 0.976 316 N HN 0.797 nan 8.380 nan 0.000 0.444 317 H N 2.155 121.232 119.070 0.011 0.000 3.177 317 H HA -0.037 4.520 4.556 0.001 0.000 0.313 317 H C -1.921 173.418 175.328 0.019 0.000 0.983 317 H CA -0.753 55.306 56.048 0.019 0.000 1.358 317 H CB 0.462 30.238 29.762 0.023 0.000 1.294 317 H HN 0.036 nan 8.280 nan 0.000 0.587 318 P HA 0.054 nan 4.420 nan 0.000 0.269 318 P C -1.220 176.196 177.300 0.194 0.000 1.217 318 P CA 0.063 63.248 63.100 0.142 0.000 0.783 318 P CB 0.602 32.340 31.700 0.064 0.000 0.898 319 A N 3.133 126.019 122.820 0.111 0.000 2.388 319 A HA 0.433 4.753 4.320 0.001 0.000 0.257 319 A C -1.995 175.650 177.584 0.101 0.000 1.095 319 A CA -1.048 51.048 52.037 0.099 0.000 0.791 319 A CB -1.229 17.812 19.000 0.069 0.000 1.029 319 A HN 0.425 nan 8.150 nan 0.000 0.489 320 P HA 0.049 nan 4.420 nan 0.000 0.268 320 P C 0.731 178.065 177.300 0.056 0.000 1.208 320 P CA -0.101 63.078 63.100 0.133 0.000 0.777 320 P CB 0.587 32.422 31.700 0.224 0.000 0.875 321 E N 0.810 120.987 120.200 -0.038 0.000 2.106 321 E HA -0.138 4.213 4.350 0.001 0.000 0.192 321 E C -0.374 175.980 176.600 -0.411 0.000 0.984 321 E CA 1.034 57.252 56.400 -0.302 0.000 0.806 321 E CB 0.055 29.443 29.700 -0.519 0.000 0.750 321 E HN 0.432 nan 8.360 nan 0.000 0.458 322 Y N -0.606 119.754 120.300 0.099 0.000 2.425 322 Y HA 0.150 4.700 4.550 0.001 0.000 0.344 322 Y C 0.470 176.335 175.900 -0.057 0.000 0.969 322 Y CA -1.285 56.792 58.100 -0.038 0.000 1.052 322 Y CB 0.751 39.090 38.460 -0.202 0.000 1.215 322 Y HN 0.121 nan 8.280 nan 0.000 0.451 323 W N 1.450 122.758 121.300 0.013 0.000 2.770 323 W HA 0.312 4.973 4.660 0.001 0.000 0.256 323 W C -0.176 176.248 176.519 -0.160 0.000 1.291 323 W CA 0.054 57.385 57.345 -0.022 0.000 1.396 323 W CB -0.580 28.895 29.460 0.026 0.000 1.114 323 W HN 0.578 nan 8.180 nan 0.000 0.637 324 C N 0.891 119.709 119.300 -0.804 0.000 3.259 324 C HA 0.743 5.203 4.460 0.001 0.000 0.344 324 C C -0.504 173.996 174.990 -0.817 0.000 1.401 324 C CA -0.399 58.106 59.018 -0.855 0.000 1.219 324 C CB 1.420 28.610 27.740 -0.917 0.000 1.521 324 C HN 0.338 nan 8.230 nan 0.000 0.455 325 S N 0.689 116.110 115.700 -0.464 0.000 2.619 325 S HA 0.784 5.254 4.470 0.001 0.000 0.280 325 S C -1.291 173.208 174.600 -0.168 0.000 1.150 325 S CA -0.456 57.550 58.200 -0.322 0.000 0.978 325 S CB 0.931 64.024 63.200 -0.178 0.000 1.041 325 S HN 0.899 nan 8.310 nan 0.000 0.485 326 I N 2.125 122.589 120.570 -0.177 0.000 2.460 326 I HA 0.764 4.934 4.170 0.001 0.000 0.298 326 I C 0.183 176.259 176.117 -0.069 0.000 0.989 326 I CA -0.710 60.555 61.300 -0.058 0.000 1.173 326 I CB 1.789 39.789 38.000 -0.001 0.000 1.338 326 I HN 0.961 nan 8.210 nan 0.000 0.456 327 A N 5.054 127.916 122.820 0.070 0.000 2.375 327 A HA 0.524 4.845 4.320 0.001 0.000 0.291 327 A C -1.350 176.226 177.584 -0.015 0.000 1.160 327 A CA -0.504 51.512 52.037 -0.035 0.000 0.747 327 A CB 0.319 19.273 19.000 -0.077 0.000 1.170 327 A HN 0.580 nan 8.150 nan 0.000 0.458 328 Y N 2.949 123.167 120.300 -0.136 0.000 2.316 328 Y HA 0.669 5.219 4.550 0.001 0.000 0.331 328 Y C -1.392 174.156 175.900 -0.587 0.000 1.083 328 Y CA -0.785 57.214 58.100 -0.168 0.000 1.206 328 Y CB 0.410 38.848 38.460 -0.037 0.000 1.195 328 Y HN 0.512 nan 8.280 nan 0.000 0.497 329 F N 3.029 122.219 119.950 -1.267 0.000 2.577 329 F HA 0.492 5.019 4.527 0.000 0.000 0.318 329 F C -0.561 174.512 175.800 -1.211 0.000 1.065 329 F CA -1.167 56.073 58.000 -1.265 0.000 0.929 329 F CB 1.943 40.003 39.000 -1.567 0.000 1.237 329 F HN 0.378 nan 8.300 nan 0.000 0.468 330 E N 2.654 122.585 120.200 -0.448 0.000 2.235 330 E HA 0.462 4.812 4.350 0.001 0.000 0.252 330 E C -0.321 176.303 176.600 0.040 0.000 0.886 330 E CA -0.515 55.773 56.400 -0.188 0.000 0.767 330 E CB 1.622 31.242 29.700 -0.134 0.000 1.205 330 E HN 0.672 nan 8.360 nan 0.000 0.421 331 M N 2.032 121.747 119.600 0.193 0.000 7.319 331 M HA -0.282 4.198 4.480 0.001 0.000 0.285 331 M C 0.002 176.480 176.300 0.296 0.000 0.480 331 M CA 2.540 57.961 55.300 0.201 0.000 1.311 331 M CB -1.011 31.645 32.600 0.093 0.000 0.421 331 M HN 0.724 nan 8.290 nan 0.000 0.462 332 D N 0.850 121.355 120.400 0.174 0.000 2.538 332 D HA 0.446 5.087 4.640 0.001 0.000 0.231 332 D C -0.366 176.048 176.300 0.190 0.000 1.229 332 D CA 0.158 54.271 54.000 0.189 0.000 0.828 332 D CB -0.289 40.564 40.800 0.089 0.000 1.035 332 D HN 0.268 nan 8.370 nan 0.000 0.495 333 V N 0.906 120.920 119.914 0.166 0.000 2.495 333 V HA 0.279 4.399 4.120 0.001 0.000 0.298 333 V C 0.009 176.103 176.094 -0.001 0.000 1.031 333 V CA -0.962 61.401 62.300 0.104 0.000 0.871 333 V CB 1.998 33.863 31.823 0.070 0.000 0.988 333 V HN 0.153 nan 8.190 nan 0.000 0.432 334 Q N 3.004 122.722 119.800 -0.137 0.000 2.286 334 Q HA 0.552 4.892 4.340 0.001 0.000 0.257 334 Q C -1.326 174.462 176.000 -0.354 0.000 0.941 334 Q CA -0.257 55.167 55.803 -0.631 0.000 0.912 334 Q CB 1.630 29.905 28.738 -0.771 0.000 1.192 334 Q HN 0.612 nan 8.270 nan 0.000 0.410 335 V N 3.747 123.447 119.914 -0.356 0.000 2.581 335 V HA 0.733 4.853 4.120 0.001 0.000 0.303 335 V C 0.477 176.575 176.094 0.007 0.000 1.041 335 V CA 0.360 62.600 62.300 -0.099 0.000 0.907 335 V CB 1.059 32.894 31.823 0.020 0.000 0.994 335 V HN 1.125 nan 8.190 nan 0.000 0.442 336 G N 3.747 112.557 108.800 0.017 0.000 2.782 336 G HA2 -0.119 3.842 3.960 0.001 0.000 0.228 336 G HA3 -0.119 3.842 3.960 0.001 0.000 0.228 336 G C -0.538 174.372 174.900 0.018 0.000 1.372 336 G CA -0.566 44.567 45.100 0.056 0.000 0.862 336 G HN 0.656 nan 8.290 nan 0.000 0.547 337 E N -0.384 119.844 120.200 0.045 0.000 2.314 337 E HA 0.489 4.839 4.350 0.001 0.000 0.262 337 E C 0.485 177.060 176.600 -0.042 0.000 1.093 337 E CA -0.233 56.154 56.400 -0.021 0.000 0.908 337 E CB 0.787 30.471 29.700 -0.028 0.000 1.091 337 E HN 0.507 nan 8.360 nan 0.000 0.425 338 T N 1.863 116.340 114.554 -0.127 0.000 2.814 338 T HA 0.129 4.479 4.350 0.001 0.000 0.297 338 T C -0.160 174.367 174.700 -0.288 0.000 0.956 338 T CA -0.062 61.922 62.100 -0.194 0.000 1.123 338 T CB -0.241 68.508 68.868 -0.199 0.000 0.902 338 T HN 0.199 nan 8.240 nan 0.000 0.528 339 F N 4.019 123.589 119.950 -0.633 0.000 2.420 339 F HA 0.364 4.891 4.527 0.000 0.000 0.352 339 F C 0.446 175.870 175.800 -0.626 0.000 1.108 339 F CA -0.588 56.944 58.000 -0.780 0.000 1.162 339 F CB 0.477 38.532 39.000 -1.574 0.000 1.118 339 F HN 0.355 nan 8.300 nan 0.000 0.510 340 K N 5.875 125.617 120.400 -1.098 0.000 2.307 340 K HA 0.498 4.818 4.320 0.001 0.000 0.263 340 K C -1.307 174.687 176.600 -1.011 0.000 0.973 340 K CA -0.921 54.736 56.287 -1.050 0.000 0.846 340 K CB 2.113 33.755 32.500 -1.430 0.000 1.100 340 K HN 0.332 nan 8.250 nan 0.000 0.438 341 V N 4.910 124.459 119.914 -0.608 0.000 2.385 341 V HA 0.195 4.315 4.120 0.001 0.000 0.269 341 V C -2.167 173.959 176.094 0.054 0.000 1.043 341 V CA -2.219 59.916 62.300 -0.274 0.000 0.906 341 V CB 0.793 32.379 31.823 -0.396 0.000 0.995 341 V HN 0.596 nan 8.190 nan 0.000 0.467 342 P HA 0.124 nan 4.420 nan 0.000 0.269 342 P C 0.771 178.282 177.300 0.350 0.000 1.215 342 P CA 0.180 63.474 63.100 0.323 0.000 0.780 342 P CB 0.607 32.429 31.700 0.204 0.000 0.898 343 S N 0.426 116.281 115.700 0.259 0.000 2.474 343 S HA -0.104 4.366 4.470 0.001 0.000 0.235 343 S C 1.493 176.203 174.600 0.183 0.000 0.997 343 S CA 1.405 59.776 58.200 0.286 0.000 0.949 343 S CB -0.711 62.580 63.200 0.152 0.000 0.766 343 S HN 0.620 nan 8.310 nan 0.000 0.517 344 S N -0.758 115.031 115.700 0.148 0.000 2.631 344 S HA 0.134 4.604 4.470 0.001 0.000 0.217 344 S C 0.472 175.148 174.600 0.126 0.000 0.958 344 S CA -0.400 57.859 58.200 0.098 0.000 0.920 344 S CB -0.519 62.722 63.200 0.068 0.000 0.776 344 S HN 0.406 nan 8.310 nan 0.000 0.517 345 C N 3.744 123.174 119.300 0.217 0.000 3.273 345 C HA 0.448 4.908 4.460 0.001 0.000 0.227 345 C C -1.238 173.953 174.990 0.335 0.000 1.409 345 C CA -1.565 57.606 59.018 0.255 0.000 1.516 345 C CB 0.473 28.390 27.740 0.295 0.000 1.853 345 C HN 0.416 nan 8.230 nan 0.000 0.472 346 P HA -0.096 nan 4.420 nan 0.000 0.224 346 P C 0.067 177.312 177.300 -0.092 0.000 1.142 346 P CA 1.451 64.426 63.100 -0.209 0.000 0.778 346 P CB 0.458 32.045 31.700 -0.188 0.000 0.764 347 I N -0.635 120.038 120.570 0.173 0.000 2.499 347 I HA 0.317 4.488 4.170 0.001 0.000 0.288 347 I C -0.547 175.773 176.117 0.337 0.000 1.048 347 I CA -1.089 60.355 61.300 0.239 0.000 1.062 347 I CB 3.120 41.196 38.000 0.127 0.000 1.238 347 I HN -0.348 nan 8.210 nan 0.000 0.426 348 V N 5.297 125.454 119.914 0.404 0.000 2.680 348 V HA 0.617 4.738 4.120 0.001 0.000 0.309 348 V C -0.432 175.794 176.094 0.220 0.000 1.052 348 V CA -0.010 62.472 62.300 0.303 0.000 0.908 348 V CB 2.531 34.528 31.823 0.290 0.000 1.001 348 V HN 0.810 nan 8.190 nan 0.000 0.431 349 T N 5.339 119.977 114.554 0.140 0.000 2.792 349 T HA 0.570 4.921 4.350 0.001 0.000 0.280 349 T C -0.694 174.042 174.700 0.060 0.000 0.990 349 T CA -0.379 61.788 62.100 0.113 0.000 0.960 349 T CB 1.442 70.358 68.868 0.082 0.000 0.939 349 T HN 0.463 nan 8.240 nan 0.000 0.439 350 V N 4.668 124.644 119.914 0.103 0.000 2.304 350 V HA 0.396 4.516 4.120 0.001 0.000 0.278 350 V C -0.380 175.675 176.094 -0.066 0.000 1.018 350 V CA -0.810 61.510 62.300 0.034 0.000 0.814 350 V CB 0.709 32.674 31.823 0.236 0.000 1.021 350 V HN 1.033 nan 8.190 nan 0.000 0.440 351 D N 3.276 123.569 120.400 -0.179 0.000 2.650 351 D HA 0.565 5.205 4.640 0.001 0.000 0.255 351 D C 0.977 177.035 176.300 -0.404 0.000 1.135 351 D CA -0.162 53.720 54.000 -0.197 0.000 1.099 351 D CB 1.513 42.373 40.800 0.101 0.000 1.273 351 D HN 0.339 nan 8.370 nan 0.000 0.628 352 G N -1.853 106.683 108.800 -0.440 0.000 3.393 352 G HA2 0.159 4.119 3.960 0.001 0.000 0.255 352 G HA3 0.159 4.119 3.960 0.001 0.000 0.255 352 G C -0.353 174.207 174.900 -0.566 0.000 1.097 352 G CA -0.237 44.531 45.100 -0.554 0.000 0.780 352 G HN 0.266 nan 8.290 nan 0.000 0.540 353 Y N -0.332 119.830 120.300 -0.230 0.000 2.433 353 Y HA 0.304 4.855 4.550 0.001 0.000 0.411 353 Y C 1.646 177.443 175.900 -0.173 0.000 1.383 353 Y CA 0.195 58.193 58.100 -0.169 0.000 1.896 353 Y CB 0.660 39.046 38.460 -0.125 0.000 1.750 353 Y HN -0.000 nan 8.280 nan 0.000 0.627 354 V N -2.946 117.011 119.914 0.072 0.000 3.276 354 V HA 0.219 4.339 4.120 0.001 0.000 0.319 354 V C -0.389 175.701 176.094 -0.006 0.000 1.476 354 V CA -0.264 62.028 62.300 -0.014 0.000 1.097 354 V CB 0.269 32.079 31.823 -0.022 0.000 0.988 354 V HN 0.658 nan 8.190 nan 0.000 0.473 355 D N 3.664 124.070 120.400 0.010 0.000 2.343 355 D HA 0.230 4.871 4.640 0.001 0.000 0.255 355 D C -1.227 175.084 176.300 0.017 0.000 1.187 355 D CA -1.247 52.759 54.000 0.009 0.000 0.875 355 D CB 2.307 43.111 40.800 0.007 0.000 1.136 355 D HN 0.270 nan 8.370 nan 0.000 0.469 356 P HA -0.018 nan 4.420 nan 0.000 0.236 356 P C 0.306 177.664 177.300 0.098 0.000 1.177 356 P CA -0.142 62.990 63.100 0.054 0.000 0.773 356 P CB 0.302 32.024 31.700 0.035 0.000 0.878 357 S N 0.122 115.872 115.700 0.084 0.000 2.549 357 S HA 0.251 4.721 4.470 0.001 0.000 0.278 357 S C 1.307 176.019 174.600 0.187 0.000 1.344 357 S CA 0.323 58.585 58.200 0.102 0.000 1.025 357 S CB 0.111 63.358 63.200 0.078 0.000 0.851 357 S HN 0.269 nan 8.310 nan 0.000 0.530 358 G N -0.098 108.797 108.800 0.158 0.000 2.531 358 G HA2 0.615 4.575 3.960 0.001 0.000 0.253 358 G HA3 0.615 4.575 3.960 0.001 0.000 0.253 358 G C 0.729 175.766 174.900 0.228 0.000 1.439 358 G CA 0.012 45.227 45.100 0.192 0.000 1.056 358 G HN 1.347 nan 8.290 nan 0.000 0.555 359 G N 0.067 108.952 108.800 0.142 0.000 2.742 359 G HA2 -0.207 3.753 3.960 0.001 0.000 0.255 359 G HA3 -0.207 3.753 3.960 0.001 0.000 0.255 359 G C 0.640 175.737 174.900 0.328 0.000 1.322 359 G CA 1.261 46.470 45.100 0.182 0.000 0.967 359 G HN 1.402 nan 8.290 nan 0.000 0.556 360 D N 0.500 121.069 120.400 0.281 0.000 2.402 360 D HA 0.343 4.984 4.640 0.001 0.000 0.216 360 D C 0.869 177.288 176.300 0.198 0.000 1.128 360 D CA 0.208 54.369 54.000 0.268 0.000 0.833 360 D CB 0.324 41.241 40.800 0.194 0.000 0.971 360 D HN 0.599 nan 8.370 nan 0.000 0.503 361 R N 0.210 120.816 120.500 0.176 0.000 2.514 361 R HA 0.355 4.696 4.340 0.001 0.000 0.296 361 R C -1.944 174.252 176.300 -0.174 0.000 1.012 361 R CA -0.829 55.278 56.100 0.010 0.000 0.897 361 R CB 0.869 31.192 30.300 0.037 0.000 1.184 361 R HN -0.009 nan 8.270 nan 0.000 0.440 362 F N 5.753 125.320 119.950 -0.640 0.000 2.325 362 F HA 0.405 4.932 4.527 0.000 0.000 0.369 362 F C -0.929 174.620 175.800 -0.419 0.000 1.095 362 F CA -1.339 56.134 58.000 -0.878 0.000 1.082 362 F CB 0.580 38.786 39.000 -1.324 0.000 1.289 362 F HN 0.428 nan 8.300 nan 0.000 0.462 363 C N 7.243 126.332 119.300 -0.351 0.000 2.325 363 C HA 0.302 4.763 4.460 0.001 0.000 0.347 363 C C 1.264 175.884 174.990 -0.618 0.000 1.263 363 C CA -0.723 58.058 59.018 -0.394 0.000 1.806 363 C CB 0.328 27.969 27.740 -0.166 0.000 2.405 363 C HN 0.715 nan 8.230 nan 0.000 0.537 364 L N 3.180 123.950 121.223 -0.754 0.000 2.592 364 L HA 0.185 4.525 4.340 0.001 0.000 0.227 364 L C 2.283 178.818 176.870 -0.558 0.000 1.127 364 L CA 0.937 55.252 54.840 -0.875 0.000 0.884 364 L CB -1.510 39.809 42.059 -1.233 0.000 1.065 364 L HN 0.982 nan 8.230 nan 0.000 0.457 365 G N -0.099 108.455 108.800 -0.411 0.000 2.408 365 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 365 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 365 G C 1.354 176.132 174.900 -0.204 0.000 1.150 365 G CA 0.606 45.527 45.100 -0.297 0.000 0.776 365 G HN 0.500 nan 8.290 nan 0.000 0.542 366 Q N 0.532 120.229 119.800 -0.172 0.000 2.389 366 Q HA 0.137 4.477 4.340 0.001 0.000 0.204 366 Q C 1.182 177.122 176.000 -0.100 0.000 0.944 366 Q CA -0.076 55.660 55.803 -0.112 0.000 0.908 366 Q CB -0.623 28.069 28.738 -0.077 0.000 1.002 366 Q HN 0.385 nan 8.270 nan 0.000 0.493 367 L N 2.311 123.455 121.223 -0.132 0.000 2.529 367 L HA 0.050 4.391 4.340 0.001 0.000 0.287 367 L C 0.312 177.150 176.870 -0.054 0.000 1.241 367 L CA 0.117 54.905 54.840 -0.086 0.000 0.857 367 L CB 0.293 42.290 42.059 -0.103 0.000 1.113 367 L HN 0.040 nan 8.230 nan 0.000 0.504 368 S N 1.409 117.089 115.700 -0.033 0.000 2.664 368 S HA 0.554 5.024 4.470 0.001 0.000 0.304 368 S C -0.541 174.043 174.600 -0.027 0.000 1.099 368 S CA -0.706 57.474 58.200 -0.033 0.000 1.003 368 S CB 1.738 64.913 63.200 -0.041 0.000 1.092 368 S HN 0.668 nan 8.310 nan 0.000 0.525 369 N N 0.408 119.085 118.700 -0.039 0.000 2.752 369 N HA 0.090 4.830 4.740 0.001 0.000 0.268 369 N C 0.250 175.707 175.510 -0.087 0.000 1.190 369 N CA -0.434 52.585 53.050 -0.052 0.000 0.897 369 N CB 0.656 39.139 38.487 -0.006 0.000 1.515 369 N HN 0.304 nan 8.380 nan 0.000 0.567 370 V N 0.876 120.679 119.914 -0.185 0.000 2.469 370 V HA -0.106 4.014 4.120 0.001 0.000 0.251 370 V C 1.235 177.219 176.094 -0.183 0.000 1.064 370 V CA 1.431 63.597 62.300 -0.223 0.000 1.066 370 V CB -0.730 30.894 31.823 -0.331 0.000 0.667 370 V HN 0.640 nan 8.190 nan 0.000 0.461 371 H N 0.246 119.311 119.070 -0.007 0.000 2.539 371 H HA 0.328 4.885 4.556 0.000 0.000 0.267 371 H C 1.296 176.623 175.328 -0.001 0.000 0.982 371 H CA -0.063 55.982 56.048 -0.004 0.000 1.146 371 H CB -0.196 29.564 29.762 -0.003 0.000 1.382 371 H HN 0.501 nan 8.280 nan 0.000 0.577 372 R N 2.003 122.548 120.500 0.076 0.000 2.698 372 R HA 0.039 4.379 4.340 0.001 0.000 0.266 372 R C 0.226 176.552 176.300 0.044 0.000 1.026 372 R CA 0.433 56.564 56.100 0.051 0.000 1.102 372 R CB 0.498 30.811 30.300 0.021 0.000 0.978 372 R HN 0.272 nan 8.270 nan 0.000 0.436 373 T N -1.268 113.309 114.554 0.038 0.000 2.940 373 T HA 0.153 4.503 4.350 0.001 0.000 0.288 373 T C 0.914 175.626 174.700 0.020 0.000 1.045 373 T CA -0.882 61.235 62.100 0.030 0.000 1.018 373 T CB 1.656 70.543 68.868 0.031 0.000 1.151 373 T HN 0.735 nan 8.240 nan 0.000 0.529 374 E N 0.347 120.556 120.200 0.015 0.000 2.077 374 E HA -0.121 4.229 4.350 0.001 0.000 0.193 374 E C 2.285 178.893 176.600 0.013 0.000 0.989 374 E CA 1.288 57.694 56.400 0.009 0.000 0.800 374 E CB -0.559 29.147 29.700 0.010 0.000 0.746 374 E HN 0.766 nan 8.360 nan 0.000 0.452 375 A N 1.167 124.000 122.820 0.021 0.000 1.892 375 A HA -0.214 4.106 4.320 0.001 0.000 0.218 375 A C 2.169 179.773 177.584 0.032 0.000 1.188 375 A CA 1.744 53.798 52.037 0.028 0.000 0.631 375 A CB -0.745 18.273 19.000 0.029 0.000 0.822 375 A HN 0.365 nan 8.150 nan 0.000 0.447 376 I N -0.612 119.978 120.570 0.034 0.000 2.252 376 I HA -0.244 3.926 4.170 0.001 0.000 0.245 376 I C 2.502 178.633 176.117 0.025 0.000 1.102 376 I CA 1.518 62.844 61.300 0.044 0.000 1.385 376 I CB -0.571 37.459 38.000 0.050 0.000 1.064 376 I HN 0.437 nan 8.210 nan 0.000 0.414 377 E N 0.976 121.179 120.200 0.005 0.000 2.031 377 E HA -0.222 4.128 4.350 0.001 0.000 0.193 377 E C 2.331 178.900 176.600 -0.051 0.000 0.994 377 E CA 1.096 57.481 56.400 -0.026 0.000 0.800 377 E CB -0.180 29.503 29.700 -0.028 0.000 0.752 377 E HN 0.417 nan 8.360 nan 0.000 0.447 378 R N 0.373 120.855 120.500 -0.030 0.000 2.139 378 R HA -0.172 4.168 4.340 0.001 0.000 0.243 378 R C 2.284 178.557 176.300 -0.044 0.000 1.145 378 R CA 1.185 57.263 56.100 -0.037 0.000 0.976 378 R CB -0.304 30.005 30.300 0.015 0.000 0.866 378 R HN 0.141 nan 8.270 nan 0.000 0.449 379 A N 1.047 123.870 122.820 0.004 0.000 1.874 379 A HA -0.102 4.218 4.320 0.001 0.000 0.214 379 A C 2.036 179.606 177.584 -0.024 0.000 1.189 379 A CA 0.789 52.853 52.037 0.046 0.000 0.615 379 A CB -0.268 18.781 19.000 0.082 0.000 0.830 379 A HN 0.188 nan 8.150 nan 0.000 0.443 380 R N -0.888 119.583 120.500 -0.049 0.000 2.170 380 R HA -0.136 4.204 4.340 0.001 0.000 0.242 380 R C 1.820 177.986 176.300 -0.223 0.000 1.145 380 R CA 1.164 57.198 56.100 -0.109 0.000 0.984 380 R CB -0.535 29.709 30.300 -0.093 0.000 0.869 380 R HN 0.414 nan 8.270 nan 0.000 0.455 381 L N 0.530 121.583 121.223 -0.284 0.000 2.187 381 L HA -0.195 4.145 4.340 0.001 0.000 0.213 381 L C 1.352 177.874 176.870 -0.580 0.000 1.100 381 L CA 1.887 56.457 54.840 -0.451 0.000 0.765 381 L CB -0.412 41.314 42.059 -0.554 0.000 0.904 381 L HN 0.274 nan 8.230 nan 0.000 0.437 382 H N -1.903 117.042 119.070 -0.209 0.000 2.594 382 H HA 0.257 4.814 4.556 0.000 0.000 0.279 382 H C 2.105 177.273 175.328 -0.267 0.000 1.042 382 H CA 0.024 55.878 56.048 -0.324 0.000 1.177 382 H CB 0.371 29.768 29.762 -0.608 0.000 1.524 382 H HN 0.343 nan 8.280 nan 0.000 0.537 383 I N 0.243 120.706 120.570 -0.179 0.000 2.361 383 I HA -0.152 4.019 4.170 0.001 0.000 0.251 383 I C 1.975 177.960 176.117 -0.219 0.000 1.133 383 I CA 0.900 62.045 61.300 -0.259 0.000 1.413 383 I CB -0.339 37.342 38.000 -0.533 0.000 1.073 383 I HN 0.319 nan 8.210 nan 0.000 0.424 384 G N 2.018 110.673 108.800 -0.241 0.000 2.632 384 G HA2 -0.387 3.573 3.960 0.001 0.000 0.322 384 G HA3 -0.387 3.573 3.960 0.001 0.000 0.322 384 G C 0.874 175.729 174.900 -0.075 0.000 1.326 384 G CA 0.616 45.612 45.100 -0.173 0.000 0.986 384 G HN 0.253 nan 8.290 nan 0.000 0.541 385 K N 2.629 123.097 120.400 0.113 0.000 2.520 385 K HA 0.050 4.370 4.320 0.001 0.000 0.197 385 K C 2.016 178.689 176.600 0.121 0.000 1.044 385 K CA 1.867 58.270 56.287 0.194 0.000 0.938 385 K CB -1.397 31.201 32.500 0.164 0.000 0.767 385 K HN 2.081 nan 8.250 nan 0.000 0.481 386 G N 0.788 109.613 108.800 0.041 0.000 2.574 386 G HA2 -0.352 3.609 3.960 0.001 0.000 0.286 386 G HA3 -0.352 3.609 3.960 0.001 0.000 0.286 386 G C 0.099 175.166 174.900 0.279 0.000 1.212 386 G CA 1.071 46.203 45.100 0.053 0.000 0.979 386 G HN 0.620 nan 8.290 nan 0.000 0.557 387 V N -3.997 116.118 119.914 0.335 0.000 3.165 387 V HA 0.887 5.008 4.120 0.001 0.000 0.309 387 V C -0.708 175.537 176.094 0.250 0.000 1.267 387 V CA -0.418 62.063 62.300 0.303 0.000 1.067 387 V CB 1.897 33.919 31.823 0.331 0.000 1.082 387 V HN 1.137 nan 8.190 nan 0.000 0.451 388 Q N 1.056 121.003 119.800 0.244 0.000 2.310 388 Q HA 0.670 5.010 4.340 0.001 0.000 0.270 388 Q C -1.619 174.556 176.000 0.291 0.000 1.025 388 Q CA -0.536 55.414 55.803 0.245 0.000 0.772 388 Q CB 2.382 31.247 28.738 0.211 0.000 1.253 388 Q HN 0.738 nan 8.270 nan 0.000 0.450 389 L N 2.142 123.561 121.223 0.327 0.000 2.282 389 L HA 0.488 4.828 4.340 0.001 0.000 0.288 389 L C -0.105 177.043 176.870 0.463 0.000 1.033 389 L CA -0.321 54.760 54.840 0.402 0.000 0.807 389 L CB 1.286 43.598 42.059 0.423 0.000 1.209 389 L HN 0.544 nan 8.230 nan 0.000 0.423 390 E N 2.370 122.779 120.200 0.349 0.000 2.212 390 E HA 0.330 4.680 4.350 0.001 0.000 0.268 390 E C -1.614 174.913 176.600 -0.121 0.000 0.902 390 E CA -0.711 55.764 56.400 0.126 0.000 0.779 390 E CB 2.343 32.142 29.700 0.165 0.000 1.172 390 E HN 0.656 nan 8.360 nan 0.000 0.409 391 C N 5.316 124.250 119.300 -0.609 0.000 2.264 391 C HA 0.521 4.982 4.460 0.001 0.000 0.324 391 C C -0.662 174.105 174.990 -0.373 0.000 1.267 391 C CA -0.470 58.108 59.018 -0.732 0.000 1.618 391 C CB -0.901 25.808 27.740 -1.719 0.000 2.278 391 C HN 0.661 nan 8.230 nan 0.000 0.499 392 K N 4.438 124.748 120.400 -0.150 0.000 2.208 392 K HA 0.689 5.009 4.320 0.001 0.000 0.247 392 K C 0.865 177.434 176.600 -0.051 0.000 0.953 392 K CA 0.348 56.566 56.287 -0.114 0.000 0.837 392 K CB 1.636 34.073 32.500 -0.105 0.000 1.131 392 K HN 1.121 nan 8.250 nan 0.000 0.431 393 G N 1.558 110.325 108.800 -0.054 0.000 2.596 393 G HA2 -0.401 3.559 3.960 0.001 0.000 0.295 393 G HA3 -0.401 3.559 3.960 0.001 0.000 0.295 393 G C 0.843 175.733 174.900 -0.017 0.000 1.240 393 G CA 0.743 45.829 45.100 -0.023 0.000 0.985 393 G HN 0.800 nan 8.290 nan 0.000 0.555 394 E N 0.364 120.570 120.200 0.010 0.000 2.107 394 E HA 0.225 4.576 4.350 0.001 0.000 0.191 394 E C 1.748 178.384 176.600 0.060 0.000 0.982 394 E CA 1.262 57.678 56.400 0.026 0.000 0.809 394 E CB -0.302 29.412 29.700 0.024 0.000 0.756 394 E HN 1.357 nan 8.360 nan 0.000 0.459 395 G N 0.885 109.740 108.800 0.092 0.000 5.609 395 G HA2 0.034 3.994 3.960 0.001 0.000 0.195 395 G HA3 0.034 3.994 3.960 0.001 0.000 0.195 395 G C -1.262 173.813 174.900 0.292 0.000 0.749 395 G CA -0.598 44.611 45.100 0.181 0.000 0.662 395 G HN 0.004 nan 8.290 nan 0.000 0.288 396 D N 0.177 120.692 120.400 0.192 0.000 2.312 396 D HA 0.622 5.262 4.640 0.001 0.000 0.248 396 D C -0.008 176.464 176.300 0.285 0.000 1.086 396 D CA 0.070 54.210 54.000 0.235 0.000 0.948 396 D CB 2.290 43.191 40.800 0.168 0.000 1.162 396 D HN 0.027 nan 8.370 nan 0.000 0.446 397 V N 1.746 121.848 119.914 0.313 0.000 2.686 397 V HA 0.455 4.576 4.120 0.001 0.000 0.306 397 V C -1.166 175.051 176.094 0.206 0.000 1.065 397 V CA -0.836 61.645 62.300 0.301 0.000 0.894 397 V CB 1.470 33.474 31.823 0.302 0.000 1.004 397 V HN 0.508 nan 8.190 nan 0.000 0.424 398 W N 2.696 123.992 121.300 -0.006 0.000 2.736 398 W HA 0.791 5.452 4.660 0.001 0.000 0.335 398 W C -0.590 175.947 176.519 0.030 0.000 1.059 398 W CA -0.774 56.522 57.345 -0.082 0.000 1.226 398 W CB 1.895 31.219 29.460 -0.226 0.000 1.416 398 W HN 0.300 nan 8.180 nan 0.000 0.505 399 V N 3.094 123.125 119.914 0.194 0.000 2.513 399 V HA 0.578 4.698 4.120 0.001 0.000 0.299 399 V C -0.424 175.849 176.094 0.299 0.000 1.035 399 V CA -1.312 61.119 62.300 0.220 0.000 0.889 399 V CB 1.773 33.666 31.823 0.116 0.000 0.988 399 V HN 0.485 nan 8.190 nan 0.000 0.440 400 R N 3.545 124.256 120.500 0.353 0.000 2.422 400 R HA 0.475 4.815 4.340 0.001 0.000 0.307 400 R C -0.863 175.595 176.300 0.264 0.000 1.004 400 R CA -0.355 55.980 56.100 0.393 0.000 0.882 400 R CB 1.061 31.612 30.300 0.417 0.000 1.164 400 R HN 0.786 nan 8.270 nan 0.000 0.489 401 C N 6.100 125.539 119.300 0.231 0.000 2.576 401 C HA 0.293 4.753 4.460 0.001 0.000 0.401 401 C C 0.762 175.866 174.990 0.189 0.000 1.314 401 C CA -0.499 58.641 59.018 0.202 0.000 1.855 401 C CB -0.309 27.533 27.740 0.170 0.000 2.537 401 C HN 0.898 nan 8.230 nan 0.000 0.578 402 L N 4.935 126.272 121.223 0.190 0.000 2.781 402 L HA 0.298 4.638 4.340 0.001 0.000 0.245 402 L C 1.517 178.486 176.870 0.164 0.000 1.118 402 L CA 0.785 55.720 54.840 0.159 0.000 0.918 402 L CB -0.971 41.174 42.059 0.144 0.000 1.246 402 L HN 0.747 nan 8.230 nan 0.000 0.526 403 S N -0.047 115.770 115.700 0.194 0.000 2.572 403 S HA 0.011 4.482 4.470 0.001 0.000 0.279 403 S C 1.004 175.734 174.600 0.217 0.000 1.341 403 S CA -0.360 57.962 58.200 0.202 0.000 1.043 403 S CB 0.606 63.956 63.200 0.249 0.000 0.887 403 S HN 0.216 nan 8.310 nan 0.000 0.516 404 D N 1.507 122.063 120.400 0.260 0.000 2.310 404 D HA 0.049 4.689 4.640 0.001 0.000 0.212 404 D C 0.067 176.524 176.300 0.261 0.000 0.965 404 D CA 1.256 55.414 54.000 0.264 0.000 0.879 404 D CB -0.078 40.904 40.800 0.305 0.000 0.921 404 D HN 0.548 nan 8.370 nan 0.000 0.510 405 H N -1.009 118.121 119.070 0.099 0.000 2.670 405 H HA 0.650 5.207 4.556 0.001 0.000 0.361 405 H C 0.049 175.426 175.328 0.083 0.000 1.169 405 H CA -1.124 54.975 56.048 0.085 0.000 1.198 405 H CB 1.038 30.857 29.762 0.095 0.000 1.700 405 H HN -0.126 nan 8.280 nan 0.000 0.542 406 A N 0.999 123.895 122.820 0.126 0.000 2.492 406 A HA 0.367 4.688 4.320 0.001 0.000 0.236 406 A C -0.296 177.300 177.584 0.019 0.000 1.078 406 A CA -0.056 51.924 52.037 -0.095 0.000 0.773 406 A CB 0.098 18.860 19.000 -0.397 0.000 1.023 406 A HN 0.404 nan 8.150 nan 0.000 0.504 407 V N 1.484 121.285 119.914 -0.189 0.000 2.577 407 V HA 0.448 4.569 4.120 0.001 0.000 0.303 407 V C -1.432 174.500 176.094 -0.271 0.000 1.042 407 V CA -0.294 61.975 62.300 -0.053 0.000 0.872 407 V CB 1.367 33.182 31.823 -0.013 0.000 0.998 407 V HN 0.656 nan 8.190 nan 0.000 0.423 408 F N 4.969 124.873 119.950 -0.076 0.000 2.313 408 F HA 0.495 5.023 4.527 0.001 0.000 0.369 408 F C 0.295 176.098 175.800 0.005 0.000 1.109 408 F CA -0.683 57.236 58.000 -0.136 0.000 1.132 408 F CB 1.182 39.993 39.000 -0.314 0.000 1.291 408 F HN 0.131 nan 8.300 nan 0.000 0.496 409 V N 3.524 123.484 119.914 0.077 0.000 2.567 409 V HA 0.253 4.374 4.120 0.001 0.000 0.289 409 V C 0.020 176.253 176.094 0.231 0.000 1.049 409 V CA -0.726 61.661 62.300 0.145 0.000 0.969 409 V CB 1.665 33.501 31.823 0.022 0.000 0.995 409 V HN 0.659 nan 8.190 nan 0.000 0.471 410 Q N 3.279 123.250 119.800 0.285 0.000 2.462 410 Q HA 0.433 4.774 4.340 0.001 0.000 0.247 410 Q C -0.880 175.140 176.000 0.034 0.000 1.044 410 Q CA -0.027 55.923 55.803 0.245 0.000 0.803 410 Q CB 1.342 30.246 28.738 0.277 0.000 1.190 410 Q HN 0.745 nan 8.270 nan 0.000 0.507 411 S N 3.076 118.770 115.700 -0.010 0.000 2.557 411 S HA 0.355 4.826 4.470 0.001 0.000 0.291 411 S C -0.126 174.428 174.600 -0.077 0.000 1.116 411 S CA -0.424 57.733 58.200 -0.071 0.000 0.992 411 S CB 0.729 63.895 63.200 -0.057 0.000 1.028 411 S HN 0.613 nan 8.310 nan 0.000 0.484 412 Y N 3.008 123.383 120.300 0.124 0.000 2.263 412 Y HA -0.035 4.515 4.550 0.001 0.000 0.292 412 Y C 1.966 177.905 175.900 0.064 0.000 1.130 412 Y CA 1.639 59.800 58.100 0.102 0.000 1.179 412 Y CB -0.760 37.773 38.460 0.122 0.000 0.998 412 Y HN 0.927 nan 8.280 nan 0.000 0.532 413 Y N 0.465 120.837 120.300 0.121 0.000 2.097 413 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 413 Y C 2.030 177.879 175.900 -0.086 0.000 1.152 413 Y CA 1.742 59.834 58.100 -0.014 0.000 1.136 413 Y CB -0.737 37.680 38.460 -0.072 0.000 0.975 413 Y HN 0.027 nan 8.280 nan 0.000 0.498 414 L N -0.046 121.030 121.223 -0.246 0.000 2.131 414 L HA -0.228 4.112 4.340 0.001 0.000 0.210 414 L C 2.121 178.874 176.870 -0.195 0.000 1.092 414 L CA 1.393 55.939 54.840 -0.490 0.000 0.759 414 L CB -0.751 40.620 42.059 -1.146 0.000 0.903 414 L HN 0.265 nan 8.230 nan 0.000 0.435 415 D N 0.068 120.452 120.400 -0.028 0.000 2.104 415 D HA -0.211 4.429 4.640 0.001 0.000 0.194 415 D C 2.248 178.566 176.300 0.030 0.000 0.994 415 D CA 1.222 55.306 54.000 0.141 0.000 0.830 415 D CB -0.117 40.790 40.800 0.178 0.000 0.959 415 D HN 0.227 nan 8.370 nan 0.000 0.452 416 R N 0.524 120.993 120.500 -0.052 0.000 2.070 416 R HA -0.127 4.213 4.340 0.001 0.000 0.233 416 R C 2.068 178.285 176.300 -0.138 0.000 1.137 416 R CA 1.106 57.150 56.100 -0.092 0.000 0.945 416 R CB 0.112 30.338 30.300 -0.123 0.000 0.845 416 R HN 0.060 nan 8.270 nan 0.000 0.430 417 E N 0.330 120.374 120.200 -0.260 0.000 2.070 417 E HA -0.210 4.141 4.350 0.001 0.000 0.197 417 E C 1.664 178.208 176.600 -0.093 0.000 1.004 417 E CA 1.629 57.893 56.400 -0.227 0.000 0.805 417 E CB -0.342 29.153 29.700 -0.341 0.000 0.744 417 E HN 0.434 nan 8.360 nan 0.000 0.451 418 A N 0.074 122.879 122.820 -0.024 0.000 2.235 418 A HA 0.227 4.547 4.320 0.001 0.000 0.208 418 A C 1.605 179.181 177.584 -0.013 0.000 1.172 418 A CA 1.012 53.056 52.037 0.012 0.000 0.786 418 A CB -0.530 18.526 19.000 0.092 0.000 0.804 418 A HN 0.289 nan 8.150 nan 0.000 0.479 419 G N -0.366 108.418 108.800 -0.026 0.000 2.283 419 G HA2 -0.265 3.695 3.960 0.001 0.000 0.280 419 G HA3 -0.265 3.695 3.960 0.001 0.000 0.280 419 G C 0.205 175.094 174.900 -0.019 0.000 1.029 419 G CA 0.437 45.522 45.100 -0.025 0.000 0.840 419 G HN 0.503 nan 8.290 nan 0.000 0.505 420 R N -0.331 120.161 120.500 -0.013 0.000 2.596 420 R HA 0.752 5.093 4.340 0.001 0.000 0.267 420 R C 0.635 176.933 176.300 -0.003 0.000 1.026 420 R CA -0.142 55.942 56.100 -0.026 0.000 1.087 420 R CB 0.729 30.989 30.300 -0.067 0.000 1.132 420 R HN 0.632 nan 8.270 nan 0.000 0.531 421 A N 2.641 125.458 122.820 -0.006 0.000 2.477 421 A HA 0.307 4.627 4.320 0.001 0.000 0.246 421 A C -1.989 175.628 177.584 0.055 0.000 1.078 421 A CA -1.148 50.900 52.037 0.019 0.000 0.770 421 A CB -0.437 18.573 19.000 0.018 0.000 1.011 421 A HN 0.324 nan 8.150 nan 0.000 0.494 422 P HA 0.079 nan 4.420 nan 0.000 0.255 422 P C 1.084 178.550 177.300 0.276 0.000 1.151 422 P CA 2.318 65.542 63.100 0.207 0.000 0.767 422 P CB 0.143 31.915 31.700 0.120 0.000 0.736 423 G N 3.029 111.998 108.800 0.281 0.000 2.179 423 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 423 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 423 G C 0.341 175.288 174.900 0.079 0.000 0.977 423 G CA 0.215 45.409 45.100 0.156 0.000 0.641 423 G HN 0.605 nan 8.290 nan 0.000 0.533 424 D N 0.833 121.240 120.400 0.012 0.000 2.973 424 D HA 0.640 5.280 4.640 0.001 0.000 0.263 424 D C 0.305 176.308 176.300 -0.495 0.000 1.266 424 D CA 0.778 54.715 54.000 -0.106 0.000 0.975 424 D CB -0.296 40.483 40.800 -0.034 0.000 1.032 424 D HN 1.169 nan 8.370 nan 0.000 0.510 425 A N 0.205 122.689 122.820 -0.559 0.000 2.590 425 A HA 0.507 4.827 4.320 0.001 0.000 0.296 425 A C -1.740 175.610 177.584 -0.389 0.000 1.050 425 A CA -0.728 50.874 52.037 -0.725 0.000 0.697 425 A CB 1.231 19.953 19.000 -0.462 0.000 1.277 425 A HN 0.066 nan 8.150 nan 0.000 0.411 426 V N 2.988 122.665 119.914 -0.394 0.000 2.380 426 V HA 0.382 4.502 4.120 0.001 0.000 0.286 426 V C -0.869 174.990 176.094 -0.392 0.000 1.015 426 V CA -0.477 61.605 62.300 -0.362 0.000 0.834 426 V CB 1.041 32.499 31.823 -0.607 0.000 1.009 426 V HN 0.874 nan 8.190 nan 0.000 0.428 427 H N 2.899 121.886 119.070 -0.139 0.000 2.864 427 H HA 0.295 4.851 4.556 0.001 0.000 0.281 427 H C 0.286 175.492 175.328 -0.204 0.000 1.093 427 H CA -0.168 55.826 56.048 -0.090 0.000 1.453 427 H CB 0.468 30.137 29.762 -0.155 0.000 1.462 427 H HN 0.553 nan 8.280 nan 0.000 0.480 428 K N 4.983 125.287 120.400 -0.160 0.000 2.273 428 K HA 0.128 4.448 4.320 0.001 0.000 0.287 428 K C -0.656 175.799 176.600 -0.241 0.000 1.089 428 K CA -0.551 55.428 56.287 -0.513 0.000 0.909 428 K CB 0.208 32.294 32.500 -0.690 0.000 1.123 428 K HN 0.492 nan 8.250 nan 0.000 0.473 429 I N 5.746 126.148 120.570 -0.281 0.000 2.352 429 I HA 0.090 4.260 4.170 0.001 0.000 0.290 429 I C 0.035 176.089 176.117 -0.106 0.000 1.036 429 I CA -0.429 60.835 61.300 -0.059 0.000 1.336 429 I CB -0.113 37.865 38.000 -0.037 0.000 1.407 429 I HN 0.557 nan 8.210 nan 0.000 0.497 430 Y N 7.042 127.354 120.300 0.021 0.000 2.304 430 Y HA 0.222 4.772 4.550 0.001 0.000 0.327 430 Y C -1.706 174.235 175.900 0.069 0.000 1.209 430 Y CA -1.777 56.344 58.100 0.035 0.000 1.299 430 Y CB 0.293 38.786 38.460 0.055 0.000 1.249 430 Y HN 0.426 nan 8.280 nan 0.000 0.519 431 P HA -0.120 nan 4.420 nan 0.000 0.263 431 P C 0.323 177.729 177.300 0.177 0.000 1.175 431 P CA 1.894 65.095 63.100 0.168 0.000 0.761 431 P CB 0.608 32.395 31.700 0.144 0.000 0.794 432 S N 0.299 116.097 115.700 0.164 0.000 2.691 432 S HA -0.255 4.215 4.470 0.001 0.000 0.262 432 S C 0.538 175.251 174.600 0.189 0.000 1.284 432 S CA 0.582 58.874 58.200 0.154 0.000 1.372 432 S CB -2.505 60.769 63.200 0.122 0.000 1.693 432 S HN 0.776 nan 8.310 nan 0.000 0.647 433 A N 0.962 123.911 122.820 0.216 0.000 2.462 433 A HA 0.573 4.893 4.320 0.001 0.000 0.243 433 A C -0.267 177.508 177.584 0.318 0.000 1.076 433 A CA 0.490 52.674 52.037 0.245 0.000 0.773 433 A CB 0.097 19.242 19.000 0.243 0.000 1.010 433 A HN 1.460 nan 8.150 nan 0.000 0.493 434 Y N 4.449 124.858 120.300 0.181 0.000 2.748 434 Y HA 0.402 4.952 4.550 0.000 0.000 0.359 434 Y C -0.687 175.394 175.900 0.302 0.000 1.030 434 Y CA -1.695 56.547 58.100 0.236 0.000 1.169 434 Y CB 0.041 38.633 38.460 0.220 0.000 1.127 434 Y HN 0.480 nan 8.280 nan 0.000 0.644 435 I N 3.034 123.611 120.570 0.012 0.000 2.713 435 I HA 0.296 4.466 4.170 0.001 0.000 0.300 435 I C 0.140 175.971 176.117 -0.476 0.000 1.009 435 I CA -0.852 60.350 61.300 -0.163 0.000 1.305 435 I CB 1.415 39.343 38.000 -0.119 0.000 1.430 435 I HN 0.386 nan 8.210 nan 0.000 0.546 436 K N 3.492 123.357 120.400 -0.892 0.000 2.211 436 K HA 0.422 4.742 4.320 0.001 0.000 0.275 436 K C 0.324 176.508 176.600 -0.694 0.000 1.024 436 K CA -0.330 55.053 56.287 -1.508 0.000 0.887 436 K CB 1.302 32.511 32.500 -2.151 0.000 1.084 436 K HN 0.518 nan 8.250 nan 0.000 0.463 437 V N 1.736 121.344 119.914 -0.510 0.000 3.605 437 V HA 0.404 4.525 4.120 0.001 0.000 0.284 437 V C -0.304 175.714 176.094 -0.128 0.000 1.386 437 V CA -0.170 62.008 62.300 -0.204 0.000 1.053 437 V CB -0.400 31.372 31.823 -0.085 0.000 0.857 437 V HN 0.632 nan 8.190 nan 0.000 0.436 438 F N 1.297 120.912 119.950 -0.558 0.000 2.605 438 F HA 0.673 5.200 4.527 0.001 0.000 0.320 438 F C -1.581 173.913 175.800 -0.510 0.000 1.159 438 F CA -1.014 56.734 58.000 -0.420 0.000 0.999 438 F CB 1.834 40.770 39.000 -0.107 0.000 1.258 438 F HN 0.072 nan 8.300 nan 0.000 0.464 439 D N 5.571 125.278 120.400 -1.155 0.000 2.414 439 D HA 0.268 4.908 4.640 0.001 0.000 0.232 439 D C 0.719 176.498 176.300 -0.868 0.000 1.070 439 D CA -0.453 53.082 54.000 -0.775 0.000 0.839 439 D CB 1.448 41.959 40.800 -0.480 0.000 1.079 439 D HN 0.573 nan 8.370 nan 0.000 0.521 440 L N 4.802 125.708 121.223 -0.529 0.000 1.971 440 L HA -0.111 4.229 4.340 0.001 0.000 0.215 440 L C 2.206 178.992 176.870 -0.140 0.000 1.072 440 L CA 1.889 56.582 54.840 -0.245 0.000 0.758 440 L CB -0.529 41.552 42.059 0.036 0.000 0.889 440 L HN 0.495 nan 8.230 nan 0.000 0.433 441 R N -0.526 119.923 120.500 -0.085 0.000 2.112 441 R HA -0.259 4.082 4.340 0.001 0.000 0.242 441 R C 2.478 178.785 176.300 0.011 0.000 1.137 441 R CA 2.316 58.415 56.100 -0.002 0.000 0.944 441 R CB -0.744 29.552 30.300 -0.006 0.000 0.857 441 R HN 0.665 nan 8.270 nan 0.000 0.435 442 Q N -0.467 119.299 119.800 -0.056 0.000 2.045 442 Q HA -0.264 4.076 4.340 0.001 0.000 0.206 442 Q C 2.313 178.291 176.000 -0.036 0.000 0.991 442 Q CA 2.201 57.985 55.803 -0.033 0.000 0.851 442 Q CB -0.496 28.235 28.738 -0.011 0.000 0.911 442 Q HN 0.576 nan 8.270 nan 0.000 0.418 443 C N 0.363 119.601 119.300 -0.103 0.000 2.376 443 C HA -0.240 4.220 4.460 0.001 0.000 0.275 443 C C 2.707 177.731 174.990 0.056 0.000 1.200 443 C CA 1.830 60.836 59.018 -0.020 0.000 1.756 443 C CB -1.303 26.427 27.740 -0.017 0.000 2.050 443 C HN 0.782 nan 8.230 nan 0.000 0.460 444 H N 0.393 119.455 119.070 -0.014 0.000 2.319 444 H HA -0.109 4.447 4.556 0.000 0.000 0.297 444 H C 2.485 177.810 175.328 -0.004 0.000 1.097 444 H CA 2.454 58.505 56.048 0.005 0.000 1.285 444 H CB -0.392 29.373 29.762 0.005 0.000 1.368 444 H HN 0.466 nan 8.280 nan 0.000 0.495 445 R N -0.590 119.878 120.500 -0.053 0.000 2.091 445 R HA -0.199 4.141 4.340 0.001 0.000 0.238 445 R C 2.426 178.658 176.300 -0.113 0.000 1.136 445 R CA 1.843 57.881 56.100 -0.103 0.000 0.959 445 R CB -0.165 30.119 30.300 -0.026 0.000 0.856 445 R HN 0.388 nan 8.270 nan 0.000 0.437 446 Q N 0.976 120.730 119.800 -0.075 0.000 2.049 446 Q HA -0.133 4.207 4.340 0.001 0.000 0.198 446 Q C 2.084 178.034 176.000 -0.083 0.000 0.971 446 Q CA 1.974 57.735 55.803 -0.071 0.000 0.833 446 Q CB -0.174 28.532 28.738 -0.055 0.000 0.896 446 Q HN 0.433 nan 8.270 nan 0.000 0.434 447 M N -1.114 118.440 119.600 -0.077 0.000 2.149 447 M HA -0.192 4.288 4.480 0.001 0.000 0.261 447 M C 1.962 178.206 176.300 -0.094 0.000 1.064 447 M CA 1.864 57.124 55.300 -0.068 0.000 1.102 447 M CB -0.531 32.053 32.600 -0.026 0.000 1.369 447 M HN 0.118 nan 8.290 nan 0.000 0.408 448 Q N 0.763 120.469 119.800 -0.157 0.000 1.967 448 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 448 Q C 2.344 178.289 176.000 -0.092 0.000 0.985 448 Q CA 2.307 58.021 55.803 -0.148 0.000 0.839 448 Q CB -0.270 28.333 28.738 -0.225 0.000 0.906 448 Q HN 0.657 nan 8.270 nan 0.000 0.423 449 Q N 0.239 119.986 119.800 -0.089 0.000 2.077 449 Q HA -0.271 4.069 4.340 0.001 0.000 0.206 449 Q C 2.136 178.105 176.000 -0.052 0.000 0.989 449 Q CA 1.706 57.473 55.803 -0.061 0.000 0.853 449 Q CB -0.060 28.644 28.738 -0.057 0.000 0.907 449 Q HN 0.351 nan 8.270 nan 0.000 0.418 450 Q N -1.001 118.763 119.800 -0.059 0.000 2.226 450 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 450 Q C 1.671 177.645 176.000 -0.043 0.000 0.975 450 Q CA 1.144 56.915 55.803 -0.054 0.000 0.866 450 Q CB 0.017 28.714 28.738 -0.069 0.000 0.915 450 Q HN 0.411 nan 8.270 nan 0.000 0.440 451 A N 0.040 122.835 122.820 -0.042 0.000 1.935 451 A HA 0.123 4.443 4.320 0.001 0.000 0.214 451 A C 2.160 179.730 177.584 -0.023 0.000 1.178 451 A CA 0.995 53.014 52.037 -0.029 0.000 0.640 451 A CB -0.493 18.489 19.000 -0.029 0.000 0.825 451 A HN 0.462 nan 8.150 nan 0.000 0.447 452 A N 0.072 122.875 122.820 -0.028 0.000 1.877 452 A HA -0.117 4.204 4.320 0.001 0.000 0.216 452 A C 2.470 180.044 177.584 -0.017 0.000 1.186 452 A CA 2.549 54.573 52.037 -0.021 0.000 0.620 452 A CB -1.332 17.653 19.000 -0.026 0.000 0.822 452 A HN 0.740 nan 8.150 nan 0.000 0.443 453 T N -2.690 111.851 114.554 -0.021 0.000 2.904 453 T HA 0.189 4.540 4.350 0.001 0.000 0.267 453 T C 1.832 176.524 174.700 -0.014 0.000 1.059 453 T CA 1.454 63.544 62.100 -0.017 0.000 1.137 453 T CB -0.390 68.465 68.868 -0.020 0.000 0.879 453 T HN 0.524 nan 8.240 nan 0.000 0.467 454 A N 0.730 123.541 122.820 -0.016 0.000 2.066 454 A HA 0.038 4.358 4.320 0.001 0.000 0.218 454 A C 2.379 179.960 177.584 -0.006 0.000 1.157 454 A CA 1.380 53.411 52.037 -0.011 0.000 0.670 454 A CB -0.663 18.329 19.000 -0.014 0.000 0.804 454 A HN 0.674 nan 8.150 nan 0.000 0.453 455 Q N -0.671 119.126 119.800 -0.005 0.000 2.061 455 Q HA 0.058 4.398 4.340 0.001 0.000 0.195 455 Q C 2.190 178.190 176.000 -0.000 0.000 0.967 455 Q CA 0.988 56.791 55.803 -0.000 0.000 0.829 455 Q CB -0.266 28.472 28.738 0.001 0.000 0.900 455 Q HN 0.523 nan 8.270 nan 0.000 0.450 456 A N 0.852 123.670 122.820 -0.003 0.000 2.024 456 A HA -0.064 4.256 4.320 0.001 0.000 0.220 456 A C 1.882 179.465 177.584 -0.002 0.000 1.164 456 A CA 1.419 53.455 52.037 -0.002 0.000 0.643 456 A CB -0.686 18.311 19.000 -0.004 0.000 0.806 456 A HN 0.473 nan 8.150 nan 0.000 0.451 457 A N -0.870 121.948 122.820 -0.003 0.000 2.324 457 A HA 0.530 4.851 4.320 0.001 0.000 0.240 457 A C 1.578 179.162 177.584 -0.000 0.000 1.347 457 A CA 0.850 52.886 52.037 -0.002 0.000 1.036 457 A CB -0.787 18.211 19.000 -0.004 0.000 0.917 457 A HN 0.862 nan 8.150 nan 0.000 0.519 458 A N -0.891 121.929 122.820 0.001 0.000 2.140 458 A HA 0.500 4.820 4.320 0.001 0.000 0.209 458 A C 2.052 179.637 177.584 0.002 0.000 1.181 458 A CA 0.878 52.917 52.037 0.003 0.000 0.824 458 A CB -0.358 18.644 19.000 0.004 0.000 0.879 458 A HN 0.983 nan 8.150 nan 0.000 0.480 459 A N -0.111 122.710 122.820 0.002 0.000 2.225 459 A HA 0.442 4.762 4.320 0.001 0.000 0.215 459 A C 1.375 178.960 177.584 0.001 0.000 1.164 459 A CA 1.113 53.151 52.037 0.002 0.000 0.710 459 A CB -0.739 18.261 19.000 0.001 0.000 0.780 459 A HN 0.858 nan 8.150 nan 0.000 0.473 488 A N 0.221 123.041 122.820 -0.002 0.000 2.066 488 A HA 0.429 4.749 4.320 0.001 0.000 0.218 488 A C 1.408 178.989 177.584 -0.006 0.000 1.157 488 A CA 1.599 53.634 52.037 -0.005 0.000 0.670 488 A CB -0.960 18.037 19.000 -0.005 0.000 0.804 488 A HN 1.891 nan 8.150 nan 0.000 0.453 489 G N 0.288 109.086 108.800 -0.003 0.000 2.530 489 G HA2 0.463 4.423 3.960 0.001 0.000 0.313 489 G HA3 0.463 4.423 3.960 0.001 0.000 0.313 489 G C -0.440 174.459 174.900 -0.002 0.000 0.971 489 G CA -0.270 44.829 45.100 -0.002 0.000 1.237 489 G HN 0.119 nan 8.290 nan 0.000 0.446 490 I N 1.913 122.479 120.570 -0.005 0.000 2.532 490 I HA 0.524 4.695 4.170 0.001 0.000 0.292 490 I C 1.090 177.206 176.117 -0.002 0.000 1.014 490 I CA 0.083 61.379 61.300 -0.006 0.000 1.340 490 I CB 1.731 39.721 38.000 -0.016 0.000 1.422 490 I HN 0.412 nan 8.210 nan 0.000 0.528 491 G N 3.229 112.030 108.800 0.003 0.000 2.601 491 G HA2 0.415 4.375 3.960 0.001 0.000 0.317 491 G HA3 0.415 4.375 3.960 0.001 0.000 0.317 491 G C 0.756 175.660 174.900 0.007 0.000 1.246 491 G CA -0.117 44.987 45.100 0.007 0.000 1.012 491 G HN 0.554 nan 8.290 nan 0.000 0.494 492 V N -0.323 119.598 119.914 0.011 0.000 2.277 492 V HA -0.198 3.922 4.120 0.001 0.000 0.253 492 V C 1.885 177.988 176.094 0.015 0.000 1.067 492 V CA 2.855 65.162 62.300 0.011 0.000 1.047 492 V CB -0.384 31.449 31.823 0.017 0.000 0.649 492 V HN 0.732 nan 8.190 nan 0.000 0.447 493 D N -0.966 119.447 120.400 0.021 0.000 2.400 493 D HA -0.095 4.546 4.640 0.001 0.000 0.242 493 D C 1.245 177.561 176.300 0.027 0.000 1.077 493 D CA 0.941 54.958 54.000 0.028 0.000 0.943 493 D CB -0.040 40.779 40.800 0.030 0.000 0.882 493 D HN 0.668 nan 8.370 nan 0.000 0.529 494 D N -1.207 119.202 120.400 0.014 0.000 2.403 494 D HA 0.074 4.715 4.640 0.001 0.000 0.280 494 D C 2.145 178.435 176.300 -0.018 0.000 1.091 494 D CA -0.113 53.890 54.000 0.006 0.000 0.884 494 D CB 0.703 41.500 40.800 -0.006 0.000 1.427 494 D HN 0.218 nan 8.370 nan 0.000 0.504 495 L N 1.573 122.786 121.223 -0.018 0.000 2.209 495 L HA 0.031 4.372 4.340 0.001 0.000 0.207 495 L C 2.619 179.487 176.870 -0.004 0.000 1.094 495 L CA 0.604 55.428 54.840 -0.027 0.000 0.790 495 L CB -0.212 41.834 42.059 -0.021 0.000 0.932 495 L HN -0.039 nan 8.230 nan 0.000 0.447 496 R N 0.590 121.095 120.500 0.007 0.000 2.120 496 R HA -0.163 4.177 4.340 0.001 0.000 0.234 496 R C 2.052 178.356 176.300 0.007 0.000 1.123 496 R CA 1.215 57.318 56.100 0.005 0.000 0.975 496 R CB -0.541 29.766 30.300 0.012 0.000 0.866 496 R HN 0.270 nan 8.270 nan 0.000 0.446 497 R N 0.737 121.268 120.500 0.052 0.000 2.237 497 R HA 0.041 4.382 4.340 0.001 0.000 0.219 497 R C 2.114 178.589 176.300 0.291 0.000 1.080 497 R CA 0.881 57.075 56.100 0.157 0.000 0.995 497 R CB -0.219 30.223 30.300 0.237 0.000 0.875 497 R HN 0.314 nan 8.270 nan 0.000 0.462 498 L N -0.659 120.643 121.223 0.132 0.000 2.291 498 L HA -0.120 4.220 4.340 0.001 0.000 0.214 498 L C 1.553 178.591 176.870 0.281 0.000 1.120 498 L CA 0.580 55.525 54.840 0.175 0.000 0.799 498 L CB 0.000 42.080 42.059 0.035 0.000 0.925 498 L HN 0.280 nan 8.230 nan 0.000 0.446 499 C N -0.404 118.969 119.300 0.122 0.000 2.754 499 C HA 0.358 4.819 4.460 0.001 0.000 0.276 499 C C 0.958 175.851 174.990 -0.162 0.000 1.264 499 C CA -0.694 58.320 59.018 -0.006 0.000 1.700 499 C CB -1.176 26.562 27.740 -0.003 0.000 1.885 499 C HN 0.174 nan 8.230 nan 0.000 0.607 500 I N 0.644 121.162 120.570 -0.087 0.000 2.509 500 I HA 0.465 4.635 4.170 0.001 0.000 0.293 500 I C -0.487 175.604 176.117 -0.044 0.000 1.020 500 I CA -0.345 60.869 61.300 -0.143 0.000 1.088 500 I CB 1.529 39.401 38.000 -0.214 0.000 1.267 500 I HN -0.037 nan 8.210 nan 0.000 0.430 501 L N 5.683 126.886 121.223 -0.033 0.000 2.322 501 L HA 0.688 5.028 4.340 0.001 0.000 0.269 501 L C -0.419 176.494 176.870 0.071 0.000 1.012 501 L CA -0.736 54.113 54.840 0.015 0.000 0.815 501 L CB 1.810 43.881 42.059 0.020 0.000 1.295 501 L HN 0.518 nan 8.230 nan 0.000 0.438 502 R N 2.534 123.088 120.500 0.089 0.000 2.626 502 R HA 0.727 5.067 4.340 0.001 0.000 0.274 502 R C -1.358 175.046 176.300 0.174 0.000 1.031 502 R CA -0.708 55.479 56.100 0.145 0.000 0.898 502 R CB 2.685 33.011 30.300 0.043 0.000 1.222 502 R HN 0.695 nan 8.270 nan 0.000 0.455 503 M N -0.522 119.201 119.600 0.204 0.000 2.470 503 M HA 0.536 5.016 4.480 0.001 0.000 0.285 503 M C -1.501 174.900 176.300 0.168 0.000 1.213 503 M CA -0.556 54.848 55.300 0.173 0.000 0.901 503 M CB 2.639 35.247 32.600 0.013 0.000 1.718 503 M HN 0.401 nan 8.290 nan 0.000 0.469 504 S N 1.677 117.528 115.700 0.252 0.000 2.509 504 S HA 0.802 5.273 4.470 0.001 0.000 0.297 504 S C -1.416 173.257 174.600 0.121 0.000 1.118 504 S CA -0.512 57.845 58.200 0.262 0.000 1.074 504 S CB 0.771 64.187 63.200 0.359 0.000 1.038 504 S HN 0.537 nan 8.310 nan 0.000 0.498 505 F N 4.107 124.241 119.950 0.306 0.000 2.399 505 F HA 0.449 4.977 4.527 0.000 0.000 0.334 505 F C 1.353 177.279 175.800 0.210 0.000 1.097 505 F CA -0.168 57.977 58.000 0.241 0.000 1.076 505 F CB 1.165 40.272 39.000 0.177 0.000 1.162 505 F HN 0.501 nan 8.300 nan 0.000 0.495 506 V N -1.125 119.040 119.914 0.419 0.000 0.595 506 V HA -0.423 3.698 4.120 0.001 0.000 0.092 506 V C 0.676 176.898 176.094 0.213 0.000 1.786 506 V CA 1.674 64.156 62.300 0.304 0.000 3.384 506 V CB -1.520 30.424 31.823 0.200 0.000 0.670 506 V HN 0.686 nan 8.190 nan 0.000 0.691 507 K N 1.892 122.319 120.400 0.045 0.000 2.154 507 K HA 0.625 4.945 4.320 0.001 0.000 0.264 507 K C 0.223 176.320 176.600 -0.838 0.000 1.008 507 K CA 0.786 56.911 56.287 -0.269 0.000 0.937 507 K CB 1.064 33.478 32.500 -0.143 0.000 1.002 507 K HN 0.763 nan 8.250 nan 0.000 0.469 508 G N 0.412 108.275 108.800 -1.561 0.000 2.537 508 G HA2 0.644 4.604 3.960 0.001 0.000 0.308 508 G HA3 0.644 4.604 3.960 0.001 0.000 0.308 508 G C -1.588 172.561 174.900 -1.252 0.000 1.237 508 G CA -0.883 42.823 45.100 -2.323 0.000 0.968 508 G HN 0.637 nan 8.290 nan 0.000 0.481 509 W N -0.308 120.489 121.300 -0.839 0.000 2.882 509 W HA 0.870 5.530 4.660 0.000 0.000 0.345 509 W C 0.158 176.631 176.519 -0.076 0.000 1.125 509 W CA -0.844 56.272 57.345 -0.381 0.000 1.167 509 W CB 1.547 30.822 29.460 -0.309 0.000 1.431 509 W HN 1.449 nan 8.180 nan 0.000 0.543 510 G N 0.709 109.564 108.800 0.091 0.000 2.320 510 G HA2 0.084 4.044 3.960 0.001 0.000 0.274 510 G HA3 0.084 4.044 3.960 0.001 0.000 0.274 510 G C -2.624 172.219 174.900 -0.094 0.000 1.324 510 G CA -0.269 44.749 45.100 -0.136 0.000 0.957 510 G HN 0.428 nan 8.290 nan 0.000 0.481 511 P HA 0.110 nan 4.420 nan 0.000 0.224 511 P C 0.417 177.633 177.300 -0.140 0.000 1.157 511 P CA 1.464 64.477 63.100 -0.146 0.000 0.799 511 P CB 0.111 31.717 31.700 -0.157 0.000 0.809 512 D N -1.733 118.525 120.400 -0.236 0.000 2.319 512 D HA 0.078 4.718 4.640 0.001 0.000 0.230 512 D C -0.134 175.856 176.300 -0.516 0.000 1.094 512 D CA 0.596 54.369 54.000 -0.379 0.000 0.856 512 D CB -0.349 40.145 40.800 -0.510 0.000 0.915 512 D HN 0.247 nan 8.370 nan 0.000 0.517 513 Y N -1.067 119.179 120.300 -0.090 0.000 2.609 513 Y HA 0.293 4.843 4.550 0.000 0.000 0.342 513 Y C -1.631 174.233 175.900 -0.061 0.000 1.058 513 Y CA -2.312 55.739 58.100 -0.082 0.000 1.055 513 Y CB 1.342 39.726 38.460 -0.127 0.000 1.292 513 Y HN -0.289 nan 8.280 nan 0.000 0.476 514 P HA -0.050 nan 4.420 nan 0.000 0.217 514 P C -0.101 177.226 177.300 0.045 0.000 1.151 514 P CA 0.945 64.082 63.100 0.061 0.000 0.828 514 P CB 0.271 32.000 31.700 0.048 0.000 0.788 515 S N 1.671 117.399 115.700 0.047 0.000 2.455 515 S HA 0.108 4.578 4.470 0.001 0.000 0.278 515 S C 1.255 175.894 174.600 0.064 0.000 1.216 515 S CA -0.347 57.865 58.200 0.020 0.000 1.055 515 S CB 0.739 63.931 63.200 -0.014 0.000 0.939 515 S HN 0.093 nan 8.310 nan 0.000 0.494 516 Q N 1.342 121.156 119.800 0.023 0.000 2.354 516 Q HA 0.166 4.507 4.340 0.001 0.000 0.203 516 Q C 0.795 176.825 176.000 0.050 0.000 0.933 516 Q CA 0.455 56.279 55.803 0.035 0.000 0.901 516 Q CB 0.255 28.990 28.738 -0.004 0.000 1.007 516 Q HN 0.566 nan 8.270 nan 0.000 0.495 517 S N -0.946 114.702 115.700 -0.086 0.000 2.632 517 S HA 0.421 4.891 4.470 0.001 0.000 0.289 517 S C 0.643 174.806 174.600 -0.728 0.000 1.115 517 S CA -0.689 57.305 58.200 -0.343 0.000 0.889 517 S CB 1.135 64.148 63.200 -0.311 0.000 1.116 517 S HN 0.175 nan 8.310 nan 0.000 0.486 518 I N 2.651 122.361 120.570 -1.434 0.000 2.315 518 I HA -0.075 4.095 4.170 0.001 0.000 0.248 518 I C 2.166 177.413 176.117 -1.451 0.000 1.117 518 I CA 1.489 61.709 61.300 -1.800 0.000 1.404 518 I CB -0.183 36.401 38.000 -2.359 0.000 1.071 518 I HN 0.804 nan 8.210 nan 0.000 0.419 519 K N 0.557 120.269 120.400 -1.147 0.000 2.616 519 K HA -0.088 4.233 4.320 0.001 0.000 0.192 519 K C 0.479 176.931 176.600 -0.246 0.000 1.031 519 K CA 0.934 56.863 56.287 -0.597 0.000 1.004 519 K CB -0.202 32.103 32.500 -0.324 0.000 0.810 519 K HN 0.477 nan 8.250 nan 0.000 0.497 520 E N 1.622 121.635 120.200 -0.312 0.000 2.651 520 E HA 0.030 4.380 4.350 0.001 0.000 0.208 520 E C -0.643 175.898 176.600 -0.098 0.000 0.997 520 E CA -0.216 56.099 56.400 -0.141 0.000 1.020 520 E CB 1.099 30.724 29.700 -0.126 0.000 1.052 520 E HN 0.407 nan 8.360 nan 0.000 0.465 521 T N -2.306 112.186 114.554 -0.104 0.000 2.885 521 T HA 0.266 4.616 4.350 0.001 0.000 0.285 521 T C -1.842 172.944 174.700 0.143 0.000 1.019 521 T CA -2.201 59.894 62.100 -0.008 0.000 1.010 521 T CB 2.157 70.991 68.868 -0.057 0.000 1.022 521 T HN -0.269 nan 8.240 nan 0.000 0.466 522 P HA -0.040 nan 4.420 nan 0.000 0.216 522 P C 0.382 177.795 177.300 0.190 0.000 1.150 522 P CA 0.865 64.046 63.100 0.136 0.000 0.843 522 P CB -0.331 31.432 31.700 0.106 0.000 0.787 523 C N -1.789 117.687 119.300 0.294 0.000 2.924 523 C HA 0.713 5.174 4.460 0.001 0.000 0.400 523 C C -0.731 174.586 174.990 0.545 0.000 1.032 523 C CA -1.135 58.095 59.018 0.353 0.000 1.236 523 C CB 0.188 28.192 27.740 0.439 0.000 1.660 523 C HN 0.505 nan 8.230 nan 0.000 0.510 524 W N 2.178 123.597 121.300 0.198 0.000 3.039 524 W HA 0.880 5.540 4.660 -0.000 0.000 0.354 524 W C -1.523 175.180 176.519 0.307 0.000 1.206 524 W CA -1.754 55.706 57.345 0.191 0.000 1.134 524 W CB 0.673 30.126 29.460 -0.012 0.000 1.493 524 W HN 0.937 nan 8.180 nan 0.000 0.591 525 I N -1.008 119.832 120.570 0.451 0.000 2.722 525 I HA 0.530 4.700 4.170 0.001 0.000 0.295 525 I C -1.122 175.238 176.117 0.404 0.000 1.161 525 I CA -0.926 60.584 61.300 0.350 0.000 1.032 525 I CB 2.726 40.971 38.000 0.408 0.000 1.244 525 I HN 0.504 nan 8.210 nan 0.000 0.421 526 E N 5.837 126.261 120.200 0.373 0.000 2.134 526 E HA 0.572 4.922 4.350 0.001 0.000 0.278 526 E C -1.383 175.398 176.600 0.301 0.000 0.959 526 E CA -0.782 55.842 56.400 0.373 0.000 0.783 526 E CB 1.629 31.576 29.700 0.412 0.000 1.095 526 E HN 0.653 nan 8.360 nan 0.000 0.399 527 I N 4.422 125.128 120.570 0.227 0.000 2.330 527 I HA 0.201 4.371 4.170 0.001 0.000 0.289 527 I C -0.622 175.580 176.117 0.143 0.000 1.001 527 I CA -0.775 60.614 61.300 0.149 0.000 1.193 527 I CB 0.871 38.914 38.000 0.072 0.000 1.345 527 I HN 0.497 nan 8.210 nan 0.000 0.461 528 H N 6.100 125.168 119.070 -0.002 0.000 2.552 528 H HA 0.375 4.932 4.556 0.000 0.000 0.311 528 H C -0.740 174.601 175.328 0.023 0.000 1.071 528 H CA -0.469 55.602 56.048 0.039 0.000 1.307 528 H CB 1.040 30.869 29.762 0.111 0.000 1.416 528 H HN 0.283 nan 8.280 nan 0.000 0.464 529 L N 4.454 125.694 121.223 0.029 0.000 2.261 529 L HA 0.116 4.456 4.340 0.001 0.000 0.289 529 L C 1.330 178.314 176.870 0.190 0.000 1.059 529 L CA 0.374 55.223 54.840 0.015 0.000 0.816 529 L CB 0.004 41.915 42.059 -0.247 0.000 1.191 529 L HN 0.844 nan 8.230 nan 0.000 0.431 530 H N 1.383 120.493 119.070 0.068 0.000 2.395 530 H HA -0.110 4.446 4.556 0.000 0.000 0.299 530 H C 1.649 177.019 175.328 0.069 0.000 1.070 530 H CA 0.729 56.825 56.048 0.080 0.000 1.356 530 H CB 0.663 30.488 29.762 0.106 0.000 1.401 530 H HN 0.429 nan 8.280 nan 0.000 0.524 531 R N 1.710 122.349 120.500 0.232 0.000 2.081 531 R HA -0.054 4.286 4.340 0.001 0.000 0.235 531 R C 2.334 178.699 176.300 0.109 0.000 1.131 531 R CA 1.431 57.619 56.100 0.146 0.000 0.960 531 R CB -0.699 29.701 30.300 0.166 0.000 0.856 531 R HN 0.266 nan 8.270 nan 0.000 0.436 532 A N 0.377 123.292 122.820 0.157 0.000 1.902 532 A HA -0.073 4.247 4.320 0.001 0.000 0.217 532 A C 2.296 179.942 177.584 0.103 0.000 1.181 532 A CA 1.375 53.523 52.037 0.186 0.000 0.623 532 A CB -0.615 18.543 19.000 0.262 0.000 0.818 532 A HN 0.361 nan 8.150 nan 0.000 0.443 533 L N -0.657 120.607 121.223 0.067 0.000 2.083 533 L HA -0.270 4.070 4.340 0.001 0.000 0.209 533 L C 2.946 179.801 176.870 -0.024 0.000 1.083 533 L CA 1.505 56.359 54.840 0.023 0.000 0.752 533 L CB -0.515 41.555 42.059 0.018 0.000 0.899 533 L HN 0.531 nan 8.230 nan 0.000 0.433 534 Q N -0.183 119.580 119.800 -0.061 0.000 2.030 534 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 534 Q C 2.351 178.259 176.000 -0.153 0.000 0.986 534 Q CA 1.413 57.102 55.803 -0.191 0.000 0.843 534 Q CB -0.283 28.218 28.738 -0.395 0.000 0.904 534 Q HN 0.510 nan 8.270 nan 0.000 0.420 535 L N 0.433 121.610 121.223 -0.076 0.000 2.081 535 L HA -0.238 4.102 4.340 0.001 0.000 0.212 535 L C 2.468 179.372 176.870 0.056 0.000 1.080 535 L CA 0.688 55.540 54.840 0.020 0.000 0.754 535 L CB -0.563 41.563 42.059 0.112 0.000 0.893 535 L HN 0.274 nan 8.230 nan 0.000 0.433 536 L N 0.218 121.458 121.223 0.029 0.000 2.056 536 L HA -0.206 4.134 4.340 0.001 0.000 0.207 536 L C 1.996 178.831 176.870 -0.059 0.000 1.078 536 L CA 1.956 56.799 54.840 0.005 0.000 0.749 536 L CB -0.589 41.475 42.059 0.008 0.000 0.901 536 L HN 0.161 nan 8.230 nan 0.000 0.433 537 D N -0.638 119.702 120.400 -0.100 0.000 2.097 537 D HA -0.277 4.363 4.640 0.001 0.000 0.195 537 D C 2.148 178.273 176.300 -0.292 0.000 0.989 537 D CA 1.426 55.293 54.000 -0.222 0.000 0.827 537 D CB -0.067 40.635 40.800 -0.162 0.000 0.966 537 D HN 0.561 nan 8.370 nan 0.000 0.456 538 E N -0.547 119.593 120.200 -0.100 0.000 2.209 538 E HA -0.154 4.196 4.350 0.001 0.000 0.196 538 E C 1.788 178.403 176.600 0.025 0.000 0.993 538 E CA 0.799 57.208 56.400 0.014 0.000 0.819 538 E CB 0.147 29.900 29.700 0.088 0.000 0.745 538 E HN 0.185 nan 8.360 nan 0.000 0.477 539 V N 0.805 120.719 119.914 -0.001 0.000 2.649 539 V HA -0.122 3.998 4.120 0.001 0.000 0.248 539 V C 2.078 178.173 176.094 0.002 0.000 1.054 539 V CA 0.893 63.203 62.300 0.017 0.000 1.073 539 V CB -0.120 31.709 31.823 0.009 0.000 0.699 539 V HN 0.328 nan 8.190 nan 0.000 0.463 540 L N -0.585 120.603 121.223 -0.058 0.000 2.610 540 L HA 0.008 4.349 4.340 0.001 0.000 0.232 540 L C 1.603 178.540 176.870 0.113 0.000 1.149 540 L CA 0.943 55.772 54.840 -0.018 0.000 0.872 540 L CB -0.558 41.463 42.059 -0.064 0.000 0.992 540 L HN 0.485 nan 8.230 nan 0.000 0.447 541 H N -1.803 117.289 119.070 0.036 0.000 2.594 541 H HA 0.085 4.642 4.556 0.001 0.000 0.279 541 H C 1.547 176.894 175.328 0.031 0.000 1.042 541 H CA 0.558 56.626 56.048 0.034 0.000 1.177 541 H CB 0.733 30.521 29.762 0.043 0.000 1.524 541 H HN 0.333 nan 8.280 nan 0.000 0.537 542 T N -2.880 111.757 114.554 0.138 0.000 3.115 542 T HA 0.166 4.516 4.350 0.001 0.000 0.256 542 T C 0.778 175.512 174.700 0.057 0.000 0.970 542 T CA -0.250 61.902 62.100 0.085 0.000 1.010 542 T CB 0.339 69.252 68.868 0.075 0.000 1.151 542 T HN 0.006 nan 8.240 nan 0.000 0.479 543 M N 3.650 123.280 119.600 0.050 0.000 3.106 543 M HA 0.375 4.855 4.480 0.001 0.000 0.213 543 M C -2.741 173.580 176.300 0.035 0.000 1.117 543 M CA -2.089 53.229 55.300 0.030 0.000 0.900 543 M CB 1.145 33.753 32.600 0.012 0.000 1.339 543 M HN 0.070 nan 8.290 nan 0.000 0.542 544 P HA 0.002 nan 4.420 nan 0.000 0.262 544 P C -0.516 176.804 177.300 0.033 0.000 1.182 544 P CA 0.366 63.497 63.100 0.052 0.000 0.761 544 P CB 0.953 32.685 31.700 0.053 0.000 0.795 545 I N 0.000 120.589 120.570 0.032 0.000 2.984 545 I HA 0.000 4.170 4.170 0.001 0.000 0.288 545 I CA 0.000 61.312 61.300 0.021 0.000 1.566 545 I CB 0.000 38.009 38.000 0.016 0.000 1.214 545 I HN 0.000 nan 8.210 nan 0.000 0.494